diff --git a/tests/reference_output/3VI4_out/3VI4_info.txt b/tests/reference_output/3VI4_out/3VI4_info.txt index e086096..5957442 100644 --- a/tests/reference_output/3VI4_out/3VI4_info.txt +++ b/tests/reference_output/3VI4_out/3VI4_info.txt @@ -5,7 +5,7 @@ Pocket 1 : Total SASA : 162.331 Polar SASA : 74.174 Apolar SASA : 88.157 - Volume : 518.209 + Volume : 532.738 Mean local hydrophobic density : 28.222 Mean alpha sphere radius : 3.692 Mean alp. sph. solvent access : 0.395 @@ -26,7 +26,7 @@ Pocket 2 : Total SASA : 52.003 Polar SASA : 19.397 Apolar SASA : 32.606 - Volume : 182.148 + Volume : 185.148 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.687 Mean alp. sph. solvent access : 0.400 @@ -47,7 +47,7 @@ Pocket 3 : Total SASA : 190.624 Polar SASA : 108.505 Apolar SASA : 82.119 - Volume : 657.918 + Volume : 642.153 Mean local hydrophobic density : 19.438 Mean alpha sphere radius : 3.718 Mean alp. sph. solvent access : 0.438 @@ -68,7 +68,7 @@ Pocket 4 : Total SASA : 19.440 Polar SASA : 8.572 Apolar SASA : 10.869 - Volume : 179.017 + Volume : 179.153 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.753 Mean alp. sph. solvent access : 0.458 @@ -89,7 +89,7 @@ Pocket 5 : Total SASA : 17.069 Polar SASA : 8.616 Apolar SASA : 8.453 - Volume : 92.993 + Volume : 92.150 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.501 Mean alp. sph. solvent access : 0.379 @@ -131,7 +131,7 @@ Pocket 7 : Total SASA : 77.652 Polar SASA : 45.046 Apolar SASA : 32.606 - Volume : 373.594 + Volume : 375.052 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 3.942 Mean alp. sph. solvent access : 0.565 @@ -152,7 +152,7 @@ Pocket 8 : Total SASA : 91.363 Polar SASA : 43.058 Apolar SASA : 48.305 - Volume : 280.360 + Volume : 293.524 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.759 Mean alp. sph. solvent access : 0.421 @@ -173,7 +173,7 @@ Pocket 9 : Total SASA : 34.367 Polar SASA : 15.045 Apolar SASA : 19.322 - Volume : 163.012 + Volume : 162.125 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.716 Mean alp. sph. solvent access : 0.423 @@ -194,7 +194,7 @@ Pocket 10 : Total SASA : 64.672 Polar SASA : 24.821 Apolar SASA : 39.852 - Volume : 219.170 + Volume : 219.612 Mean local hydrophobic density : 32.000 Mean alpha sphere radius : 3.706 Mean alp. sph. solvent access : 0.437 @@ -215,7 +215,7 @@ Pocket 11 : Total SASA : 198.515 Polar SASA : 107.943 Apolar SASA : 90.572 - Volume : 792.698 + Volume : 799.604 Mean local hydrophobic density : 23.294 Mean alpha sphere radius : 3.922 Mean alp. sph. solvent access : 0.480 @@ -236,7 +236,7 @@ Pocket 12 : Total SASA : 71.049 Polar SASA : 22.744 Apolar SASA : 48.305 - Volume : 311.334 + Volume : 302.749 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 4.135 Mean alp. sph. solvent access : 0.618 @@ -257,7 +257,7 @@ Pocket 13 : Total SASA : 37.055 Polar SASA : 23.771 Apolar SASA : 13.284 - Volume : 130.367 + Volume : 129.958 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.566 Mean alp. sph. solvent access : 0.386 @@ -278,7 +278,7 @@ Pocket 14 : Total SASA : 79.599 Polar SASA : 31.294 Apolar SASA : 48.305 - Volume : 321.521 + Volume : 313.656 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.883 Mean alp. sph. solvent access : 0.486 @@ -299,7 +299,7 @@ Pocket 15 : Total SASA : 183.751 Polar SASA : 110.085 Apolar SASA : 73.665 - Volume : 747.691 + Volume : 734.900 Mean local hydrophobic density : 19.524 Mean alpha sphere radius : 3.904 Mean alp. sph. solvent access : 0.515 @@ -320,7 +320,7 @@ Pocket 16 : Total SASA : 62.438 Polar SASA : 24.843 Apolar SASA : 37.595 - Volume : 338.412 + Volume : 335.996 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.985 Mean alp. sph. solvent access : 0.592 @@ -341,7 +341,7 @@ Pocket 17 : Total SASA : 73.315 Polar SASA : 43.124 Apolar SASA : 30.191 - Volume : 230.628 + Volume : 226.738 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.633 Mean alp. sph. solvent access : 0.396 @@ -362,7 +362,7 @@ Pocket 18 : Total SASA : 185.278 Polar SASA : 99.061 Apolar SASA : 86.217 - Volume : 776.626 + Volume : 758.756 Mean local hydrophobic density : 12.696 Mean alpha sphere radius : 4.161 Mean alp. sph. solvent access : 0.508 @@ -383,7 +383,7 @@ Pocket 19 : Total SASA : 49.088 Polar SASA : 34.597 Apolar SASA : 14.492 - Volume : 133.493 + Volume : 139.629 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.573 Mean alp. sph. solvent access : 0.387 @@ -425,7 +425,7 @@ Pocket 21 : Total SASA : 22.945 Polar SASA : 0.000 Apolar SASA : 22.945 - Volume : 99.324 + Volume : 96.532 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 3.637 Mean alp. sph. solvent access : 0.414 @@ -446,7 +446,7 @@ Pocket 22 : Total SASA : 65.494 Polar SASA : 39.976 Apolar SASA : 25.519 - Volume : 237.246 + Volume : 238.040 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.755 Mean alp. sph. solvent access : 0.675 @@ -467,7 +467,7 @@ Pocket 23 : Total SASA : 32.610 Polar SASA : 9.665 Apolar SASA : 22.945 - Volume : 99.537 + Volume : 100.629 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.513 Mean alp. sph. solvent access : 0.389 @@ -488,7 +488,7 @@ Pocket 24 : Total SASA : 30.313 Polar SASA : 18.237 Apolar SASA : 12.076 - Volume : 168.715 + Volume : 166.055 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.957 Mean alp. sph. solvent access : 0.513 @@ -509,7 +509,7 @@ Pocket 25 : Total SASA : 119.620 Polar SASA : 37.501 Apolar SASA : 82.119 - Volume : 496.793 + Volume : 501.111 Mean local hydrophobic density : 17.368 Mean alpha sphere radius : 4.002 Mean alp. sph. solvent access : 0.568 @@ -530,7 +530,7 @@ Pocket 26 : Total SASA : 87.004 Polar SASA : 41.114 Apolar SASA : 45.890 - Volume : 312.950 + Volume : 315.412 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.820 Mean alp. sph. solvent access : 0.663 @@ -551,7 +551,7 @@ Pocket 27 : Total SASA : 69.713 Polar SASA : 32.277 Apolar SASA : 37.436 - Volume : 345.048 + Volume : 334.976 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.023 Mean alp. sph. solvent access : 0.580 @@ -572,7 +572,7 @@ Pocket 28 : Total SASA : 47.356 Polar SASA : 17.165 Apolar SASA : 30.191 - Volume : 216.981 + Volume : 218.938 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.830 Mean alp. sph. solvent access : 0.644 @@ -593,7 +593,7 @@ Pocket 29 : Total SASA : 59.841 Polar SASA : 13.951 Apolar SASA : 45.890 - Volume : 232.187 + Volume : 237.482 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.016 Mean alp. sph. solvent access : 0.702 @@ -614,7 +614,7 @@ Pocket 30 : Total SASA : 73.108 Polar SASA : 34.464 Apolar SASA : 38.644 - Volume : 247.962 + Volume : 245.534 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.633 Mean alp. sph. solvent access : 0.481 @@ -635,7 +635,7 @@ Pocket 31 : Total SASA : 93.585 Polar SASA : 59.771 Apolar SASA : 33.814 - Volume : 404.203 + Volume : 414.440 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 4.173 Mean alp. sph. solvent access : 0.585 @@ -656,7 +656,7 @@ Pocket 32 : Total SASA : 17.982 Polar SASA : 10.737 Apolar SASA : 7.246 - Volume : 84.502 + Volume : 85.062 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.532 Mean alp. sph. solvent access : 0.403 @@ -677,7 +677,7 @@ Pocket 33 : Total SASA : 131.671 Polar SASA : 94.235 Apolar SASA : 37.436 - Volume : 531.961 + Volume : 519.650 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.083 Mean alp. sph. solvent access : 0.467 @@ -698,7 +698,7 @@ Pocket 34 : Total SASA : 117.736 Polar SASA : 52.524 Apolar SASA : 65.212 - Volume : 450.568 + Volume : 455.358 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.096 Mean alp. sph. solvent access : 0.581 @@ -719,7 +719,7 @@ Pocket 35 : Total SASA : 260.076 Polar SASA : 180.372 Apolar SASA : 79.703 - Volume : 864.902 + Volume : 891.732 Mean local hydrophobic density : 21.838 Mean alpha sphere radius : 3.869 Mean alp. sph. solvent access : 0.485 @@ -740,7 +740,7 @@ Pocket 36 : Total SASA : 42.321 Polar SASA : 30.244 Apolar SASA : 12.076 - Volume : 105.621 + Volume : 108.452 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.575 Mean alp. sph. solvent access : 0.444 @@ -761,7 +761,7 @@ Pocket 37 : Total SASA : 46.035 Polar SASA : 29.129 Apolar SASA : 16.907 - Volume : 223.355 + Volume : 222.461 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.928 Mean alp. sph. solvent access : 0.506 @@ -782,7 +782,7 @@ Pocket 38 : Total SASA : 85.185 Polar SASA : 45.333 Apolar SASA : 39.852 - Volume : 292.717 + Volume : 293.171 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.937 Mean alp. sph. solvent access : 0.653 @@ -803,7 +803,7 @@ Pocket 39 : Total SASA : 101.095 Polar SASA : 63.659 Apolar SASA : 37.436 - Volume : 304.438 + Volume : 303.726 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.736 Mean alp. sph. solvent access : 0.422 @@ -824,7 +824,7 @@ Pocket 40 : Total SASA : 76.520 Polar SASA : 16.138 Apolar SASA : 60.381 - Volume : 288.914 + Volume : 297.109 Mean local hydrophobic density : 16.778 Mean alpha sphere radius : 3.775 Mean alp. sph. solvent access : 0.540 @@ -845,7 +845,7 @@ Pocket 41 : Total SASA : 119.279 Polar SASA : 51.651 Apolar SASA : 67.627 - Volume : 331.248 + Volume : 321.280 Mean local hydrophobic density : 14.095 Mean alpha sphere radius : 3.784 Mean alp. sph. solvent access : 0.414 @@ -866,7 +866,7 @@ Pocket 42 : Total SASA : 48.606 Polar SASA : 40.153 Apolar SASA : 8.453 - Volume : 225.893 + Volume : 220.085 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.007 Mean alp. sph. solvent access : 0.562 @@ -887,7 +887,7 @@ Pocket 43 : Total SASA : 94.426 Polar SASA : 55.782 Apolar SASA : 38.644 - Volume : 357.864 + Volume : 357.786 Mean local hydrophobic density : 2.500 Mean alpha sphere radius : 4.087 Mean alp. sph. solvent access : 0.673 @@ -908,7 +908,7 @@ Pocket 44 : Total SASA : 89.831 Polar SASA : 36.695 Apolar SASA : 53.136 - Volume : 347.050 + Volume : 357.355 Mean local hydrophobic density : 4.857 Mean alpha sphere radius : 4.034 Mean alp. sph. solvent access : 0.682 @@ -929,7 +929,7 @@ Pocket 45 : Total SASA : 86.690 Polar SASA : 31.139 Apolar SASA : 55.551 - Volume : 282.375 + Volume : 268.706 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.802 Mean alp. sph. solvent access : 0.441 @@ -950,7 +950,7 @@ Pocket 46 : Total SASA : 77.588 Polar SASA : 18.414 Apolar SASA : 59.174 - Volume : 268.327 + Volume : 279.111 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.811 Mean alp. sph. solvent access : 0.469 @@ -971,7 +971,7 @@ Pocket 47 : Total SASA : 126.977 Polar SASA : 48.481 Apolar SASA : 78.496 - Volume : 368.319 + Volume : 380.054 Mean local hydrophobic density : 16.480 Mean alpha sphere radius : 3.691 Mean alp. sph. solvent access : 0.382 @@ -992,7 +992,7 @@ Pocket 48 : Total SASA : 71.691 Polar SASA : 37.877 Apolar SASA : 33.814 - Volume : 222.397 + Volume : 225.123 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.727 Mean alp. sph. solvent access : 0.396 @@ -1013,7 +1013,7 @@ Pocket 49 : Total SASA : 62.210 Polar SASA : 36.850 Apolar SASA : 25.360 - Volume : 207.514 + Volume : 205.665 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.891 Mean alp. sph. solvent access : 0.446 @@ -1034,7 +1034,7 @@ Pocket 50 : Total SASA : 80.965 Polar SASA : 41.114 Apolar SASA : 39.852 - Volume : 325.791 + Volume : 318.403 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.869 Mean alp. sph. solvent access : 0.565 @@ -1055,7 +1055,7 @@ Pocket 51 : Total SASA : 103.159 Polar SASA : 36.739 Apolar SASA : 66.420 - Volume : 356.014 + Volume : 349.630 Mean local hydrophobic density : 11.286 Mean alpha sphere radius : 4.009 Mean alp. sph. solvent access : 0.573 @@ -1076,7 +1076,7 @@ Pocket 52 : Total SASA : 54.624 Polar SASA : 17.188 Apolar SASA : 37.436 - Volume : 231.018 + Volume : 227.935 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 4.016 Mean alp. sph. solvent access : 0.602 @@ -1097,7 +1097,7 @@ Pocket 53 : Total SASA : 69.923 Polar SASA : 39.733 Apolar SASA : 30.191 - Volume : 289.378 + Volume : 292.161 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.082 Mean alp. sph. solvent access : 0.466 @@ -1118,7 +1118,7 @@ Pocket 54 : Total SASA : 83.818 Polar SASA : 35.513 Apolar SASA : 48.305 - Volume : 242.689 + Volume : 244.061 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.632 Mean alp. sph. solvent access : 0.364 @@ -1139,7 +1139,7 @@ Pocket 55 : Total SASA : 43.711 Polar SASA : 17.143 Apolar SASA : 26.568 - Volume : 176.966 + Volume : 178.049 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.801 Mean alp. sph. solvent access : 0.562 @@ -1160,7 +1160,7 @@ Pocket 56 : Total SASA : 171.272 Polar SASA : 100.022 Apolar SASA : 71.250 - Volume : 452.841 + Volume : 456.999 Mean local hydrophobic density : 11.391 Mean alpha sphere radius : 3.752 Mean alp. sph. solvent access : 0.369 @@ -1181,7 +1181,7 @@ Pocket 57 : Total SASA : 74.073 Polar SASA : 45.090 Apolar SASA : 28.983 - Volume : 210.816 + Volume : 213.299 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.865 Mean alp. sph. solvent access : 0.443 @@ -1202,7 +1202,7 @@ Pocket 58 : Total SASA : 36.193 Polar SASA : 19.286 Apolar SASA : 16.907 - Volume : 155.364 + Volume : 155.659 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.046 Mean alp. sph. solvent access : 0.557 @@ -1223,7 +1223,7 @@ Pocket 59 : Total SASA : 136.228 Polar SASA : 90.180 Apolar SASA : 46.048 - Volume : 464.521 + Volume : 471.599 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.017 Mean alp. sph. solvent access : 0.550 @@ -1244,7 +1244,7 @@ Pocket 60 : Total SASA : 460.672 Polar SASA : 251.752 Apolar SASA : 208.920 - Volume : 1619.262 + Volume : 1593.569 Mean local hydrophobic density : 30.778 Mean alpha sphere radius : 3.966 Mean alp. sph. solvent access : 0.490 @@ -1265,7 +1265,7 @@ Pocket 61 : Total SASA : 88.956 Polar SASA : 62.388 Apolar SASA : 26.568 - Volume : 391.838 + Volume : 381.764 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.057 Mean alp. sph. solvent access : 0.630 @@ -1286,7 +1286,7 @@ Pocket 62 : Total SASA : 112.491 Polar SASA : 79.885 Apolar SASA : 32.606 - Volume : 297.188 + Volume : 299.514 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.816 Mean alp. sph. solvent access : 0.560 @@ -1307,7 +1307,7 @@ Pocket 63 : Total SASA : 60.644 Polar SASA : 26.831 Apolar SASA : 33.814 - Volume : 216.462 + Volume : 215.071 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.832 Mean alp. sph. solvent access : 0.660 @@ -1328,7 +1328,7 @@ Pocket 64 : Total SASA : 105.126 Polar SASA : 49.575 Apolar SASA : 55.551 - Volume : 355.883 + Volume : 356.171 Mean local hydrophobic density : 20.000 Mean alpha sphere radius : 3.961 Mean alp. sph. solvent access : 0.450 @@ -1349,7 +1349,7 @@ Pocket 65 : Total SASA : 87.449 Polar SASA : 43.974 Apolar SASA : 43.475 - Volume : 256.749 + Volume : 250.906 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.839 Mean alp. sph. solvent access : 0.460 @@ -1370,7 +1370,7 @@ Pocket 66 : Total SASA : 83.280 Polar SASA : 44.240 Apolar SASA : 39.040 - Volume : 361.147 + Volume : 360.932 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 4.041 Mean alp. sph. solvent access : 0.616 @@ -1391,7 +1391,7 @@ Pocket 67 : Total SASA : 121.399 Polar SASA : 53.772 Apolar SASA : 67.627 - Volume : 293.480 + Volume : 305.514 Mean local hydrophobic density : 29.419 Mean alpha sphere radius : 3.662 Mean alp. sph. solvent access : 0.374 @@ -1412,7 +1412,7 @@ Pocket 68 : Total SASA : 100.774 Polar SASA : 56.092 Apolar SASA : 44.682 - Volume : 374.027 + Volume : 367.388 Mean local hydrophobic density : 23.000 Mean alpha sphere radius : 3.770 Mean alp. sph. solvent access : 0.429 @@ -1433,7 +1433,7 @@ Pocket 69 : Total SASA : 115.864 Polar SASA : 52.988 Apolar SASA : 62.876 - Volume : 358.329 + Volume : 362.679 Mean local hydrophobic density : 16.105 Mean alpha sphere radius : 3.797 Mean alp. sph. solvent access : 0.480 @@ -1454,7 +1454,7 @@ Pocket 70 : Total SASA : 161.248 Polar SASA : 70.596 Apolar SASA : 90.651 - Volume : 563.901 + Volume : 570.608 Mean local hydrophobic density : 21.692 Mean alpha sphere radius : 3.808 Mean alp. sph. solvent access : 0.415 @@ -1475,7 +1475,7 @@ Pocket 71 : Total SASA : 93.980 Polar SASA : 61.294 Apolar SASA : 32.685 - Volume : 316.605 + Volume : 319.504 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.997 Mean alp. sph. solvent access : 0.619 @@ -1496,7 +1496,7 @@ Pocket 72 : Total SASA : 167.570 Polar SASA : 70.960 Apolar SASA : 96.610 - Volume : 629.714 + Volume : 639.917 Mean local hydrophobic density : 6.222 Mean alpha sphere radius : 4.021 Mean alp. sph. solvent access : 0.600 @@ -1517,7 +1517,7 @@ Pocket 73 : Total SASA : 103.682 Polar SASA : 32.431 Apolar SASA : 71.250 - Volume : 351.502 + Volume : 360.980 Mean local hydrophobic density : 16.778 Mean alpha sphere radius : 3.852 Mean alp. sph. solvent access : 0.625 @@ -1538,7 +1538,7 @@ Pocket 74 : Total SASA : 105.507 Polar SASA : 70.486 Apolar SASA : 35.021 - Volume : 391.596 + Volume : 389.238 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.905 Mean alp. sph. solvent access : 0.542 @@ -1559,7 +1559,7 @@ Pocket 75 : Total SASA : 68.473 Polar SASA : 50.359 Apolar SASA : 18.114 - Volume : 231.184 + Volume : 239.947 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.813 Mean alp. sph. solvent access : 0.488 @@ -1580,7 +1580,7 @@ Pocket 76 : Total SASA : 147.177 Polar SASA : 80.758 Apolar SASA : 66.420 - Volume : 486.686 + Volume : 493.010 Mean local hydrophobic density : 13.250 Mean alpha sphere radius : 3.972 Mean alp. sph. solvent access : 0.546 @@ -1601,7 +1601,7 @@ Pocket 77 : Total SASA : 116.601 Polar SASA : 35.690 Apolar SASA : 80.911 - Volume : 377.385 + Volume : 376.685 Mean local hydrophobic density : 21.826 Mean alpha sphere radius : 3.922 Mean alp. sph. solvent access : 0.538 @@ -1622,7 +1622,7 @@ Pocket 78 : Total SASA : 84.745 Polar SASA : 18.325 Apolar SASA : 66.420 - Volume : 262.037 + Volume : 254.216 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.736 Mean alp. sph. solvent access : 0.408 @@ -1643,7 +1643,7 @@ Pocket 79 : Total SASA : 99.069 Polar SASA : 48.348 Apolar SASA : 50.720 - Volume : 328.434 + Volume : 330.745 Mean local hydrophobic density : 11.231 Mean alpha sphere radius : 3.777 Mean alp. sph. solvent access : 0.470 @@ -1664,7 +1664,7 @@ Pocket 80 : Total SASA : 76.422 Polar SASA : 45.023 Apolar SASA : 31.398 - Volume : 272.327 + Volume : 272.526 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.943 Mean alp. sph. solvent access : 0.655 @@ -1685,7 +1685,7 @@ Pocket 81 : Total SASA : 70.105 Polar SASA : 50.624 Apolar SASA : 19.480 - Volume : 195.939 + Volume : 190.895 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.776 Mean alp. sph. solvent access : 0.499 @@ -1706,7 +1706,7 @@ Pocket 82 : Total SASA : 88.733 Polar SASA : 25.936 Apolar SASA : 62.797 - Volume : 267.445 + Volume : 271.331 Mean local hydrophobic density : 4.667 Mean alpha sphere radius : 3.731 Mean alp. sph. solvent access : 0.444 @@ -1727,7 +1727,7 @@ Pocket 83 : Total SASA : 77.663 Polar SASA : 37.811 Apolar SASA : 39.852 - Volume : 294.116 + Volume : 289.277 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.096 Mean alp. sph. solvent access : 0.640 @@ -1748,7 +1748,7 @@ Pocket 84 : Total SASA : 178.556 Polar SASA : 113.344 Apolar SASA : 65.212 - Volume : 692.204 + Volume : 688.987 Mean local hydrophobic density : 10.714 Mean alpha sphere radius : 3.938 Mean alp. sph. solvent access : 0.455 @@ -1769,7 +1769,7 @@ Pocket 85 : Total SASA : 71.282 Polar SASA : 30.222 Apolar SASA : 41.059 - Volume : 175.549 + Volume : 172.872 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.700 Mean alp. sph. solvent access : 0.443 @@ -1790,7 +1790,7 @@ Pocket 86 : Total SASA : 70.487 Polar SASA : 47.543 Apolar SASA : 22.945 - Volume : 311.474 + Volume : 307.569 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.027 Mean alp. sph. solvent access : 0.590 @@ -1811,7 +1811,7 @@ Pocket 87 : Total SASA : 57.386 Polar SASA : 23.572 Apolar SASA : 33.814 - Volume : 206.365 + Volume : 205.429 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.989 Mean alp. sph. solvent access : 0.587 @@ -1832,7 +1832,7 @@ Pocket 88 : Total SASA : 102.182 Polar SASA : 67.161 Apolar SASA : 35.021 - Volume : 305.813 + Volume : 309.764 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.755 Mean alp. sph. solvent access : 0.485 @@ -1853,7 +1853,7 @@ Pocket 89 : Total SASA : 49.890 Polar SASA : 25.737 Apolar SASA : 24.153 - Volume : 175.650 + Volume : 177.463 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.017 Mean alp. sph. solvent access : 0.459 @@ -1874,7 +1874,7 @@ Pocket 90 : Total SASA : 47.383 Polar SASA : 37.722 Apolar SASA : 9.661 - Volume : 157.337 + Volume : 152.617 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.827 Mean alp. sph. solvent access : 0.616 @@ -1895,7 +1895,7 @@ Pocket 91 : Total SASA : 76.980 Polar SASA : 21.429 Apolar SASA : 55.551 - Volume : 296.331 + Volume : 293.009 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.941 Mean alp. sph. solvent access : 0.523 @@ -1916,7 +1916,7 @@ Pocket 92 : Total SASA : 84.515 Polar SASA : 57.947 Apolar SASA : 26.568 - Volume : 301.582 + Volume : 299.504 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.101 Mean alp. sph. solvent access : 0.666 @@ -1937,7 +1937,7 @@ Pocket 93 : Total SASA : 68.248 Polar SASA : 36.850 Apolar SASA : 31.398 - Volume : 200.894 + Volume : 206.919 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.922 Mean alp. sph. solvent access : 0.554 @@ -1958,7 +1958,7 @@ Pocket 94 : Total SASA : 92.746 Polar SASA : 32.365 Apolar SASA : 60.381 - Volume : 257.459 + Volume : 265.507 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.806 Mean alp. sph. solvent access : 0.493 @@ -1979,7 +1979,7 @@ Pocket 95 : Total SASA : 79.099 Polar SASA : 46.493 Apolar SASA : 32.606 - Volume : 253.094 + Volume : 247.450 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.860 Mean alp. sph. solvent access : 0.628 @@ -2000,7 +2000,7 @@ Pocket 96 : Total SASA : 128.024 Polar SASA : 61.604 Apolar SASA : 66.420 - Volume : 427.944 + Volume : 430.331 Mean local hydrophobic density : 7.333 Mean alpha sphere radius : 4.013 Mean alp. sph. solvent access : 0.654 @@ -2021,7 +2021,7 @@ Pocket 97 : Total SASA : 154.976 Polar SASA : 95.802 Apolar SASA : 59.174 - Volume : 513.164 + Volume : 512.894 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.906 Mean alp. sph. solvent access : 0.561 @@ -2042,7 +2042,7 @@ Pocket 98 : Total SASA : 92.939 Polar SASA : 49.464 Apolar SASA : 43.475 - Volume : 270.885 + Volume : 271.966 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.875 Mean alp. sph. solvent access : 0.596 @@ -2063,7 +2063,7 @@ Pocket 99 : Total SASA : 113.476 Polar SASA : 43.434 Apolar SASA : 70.042 - Volume : 318.300 + Volume : 322.152 Mean local hydrophobic density : 3.200 Mean alpha sphere radius : 3.905 Mean alp. sph. solvent access : 0.574 @@ -2084,7 +2084,7 @@ Pocket 100 : Total SASA : 96.462 Polar SASA : 42.119 Apolar SASA : 54.343 - Volume : 311.263 + Volume : 310.582 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.836 Mean alp. sph. solvent access : 0.494 @@ -2105,7 +2105,7 @@ Pocket 101 : Total SASA : 105.991 Polar SASA : 52.856 Apolar SASA : 53.136 - Volume : 437.754 + Volume : 435.161 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.012 Mean alp. sph. solvent access : 0.465 @@ -2126,7 +2126,7 @@ Pocket 102 : Total SASA : 135.590 Polar SASA : 69.171 Apolar SASA : 66.420 - Volume : 511.144 + Volume : 512.906 Mean local hydrophobic density : 10.923 Mean alpha sphere radius : 4.024 Mean alp. sph. solvent access : 0.596 @@ -2147,7 +2147,7 @@ Pocket 103 : Total SASA : 111.757 Polar SASA : 54.998 Apolar SASA : 56.759 - Volume : 408.125 + Volume : 405.897 Mean local hydrophobic density : 11.857 Mean alpha sphere radius : 3.860 Mean alp. sph. solvent access : 0.576 @@ -2168,7 +2168,7 @@ Pocket 104 : Total SASA : 52.868 Polar SASA : 11.808 Apolar SASA : 41.059 - Volume : 174.967 + Volume : 174.277 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.033 Mean alp. sph. solvent access : 0.695 @@ -2189,7 +2189,7 @@ Pocket 105 : Total SASA : 94.187 Polar SASA : 50.713 Apolar SASA : 43.475 - Volume : 340.409 + Volume : 336.360 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.982 Mean alp. sph. solvent access : 0.657 @@ -2210,7 +2210,7 @@ Pocket 106 : Total SASA : 46.421 Polar SASA : 15.023 Apolar SASA : 31.398 - Volume : 126.837 + Volume : 125.375 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.881 Mean alp. sph. solvent access : 0.593 @@ -2231,7 +2231,7 @@ Pocket 107 : Total SASA : 105.520 Polar SASA : 54.799 Apolar SASA : 50.720 - Volume : 395.014 + Volume : 383.630 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.959 Mean alp. sph. solvent access : 0.622 @@ -2252,7 +2252,7 @@ Pocket 108 : Total SASA : 66.974 Polar SASA : 36.784 Apolar SASA : 30.191 - Volume : 184.072 + Volume : 185.182 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.780 Mean alp. sph. solvent access : 0.432 @@ -2273,7 +2273,7 @@ Pocket 109 : Total SASA : 59.463 Polar SASA : 36.518 Apolar SASA : 22.945 - Volume : 247.669 + Volume : 242.333 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 4.020 Mean alp. sph. solvent access : 0.593 @@ -2294,7 +2294,7 @@ Pocket 110 : Total SASA : 93.506 Polar SASA : 45.200 Apolar SASA : 48.305 - Volume : 313.091 + Volume : 307.598 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.036 Mean alp. sph. solvent access : 0.666 @@ -2315,7 +2315,7 @@ Pocket 111 : Total SASA : 85.282 Polar SASA : 64.752 Apolar SASA : 20.530 - Volume : 198.566 + Volume : 196.290 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.726 Mean alp. sph. solvent access : 0.392 @@ -2336,7 +2336,7 @@ Pocket 112 : Total SASA : 54.172 Polar SASA : 31.227 Apolar SASA : 22.945 - Volume : 96.215 + Volume : 101.342 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.603 Mean alp. sph. solvent access : 0.437 @@ -2357,7 +2357,7 @@ Pocket 113 : Total SASA : 89.832 Polar SASA : 47.565 Apolar SASA : 42.267 - Volume : 305.518 + Volume : 296.759 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 4.129 Mean alp. sph. solvent access : 0.687 @@ -2378,7 +2378,7 @@ Pocket 114 : Total SASA : 95.568 Polar SASA : 55.716 Apolar SASA : 39.852 - Volume : 314.586 + Volume : 315.957 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.055 Mean alp. sph. solvent access : 0.525 @@ -2399,7 +2399,7 @@ Pocket 115 : Total SASA : 96.539 Polar SASA : 38.573 Apolar SASA : 57.966 - Volume : 232.899 + Volume : 238.359 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.687 Mean alp. sph. solvent access : 0.503 @@ -2420,7 +2420,7 @@ Pocket 116 : Total SASA : 69.821 Polar SASA : 44.461 Apolar SASA : 25.360 - Volume : 195.148 + Volume : 193.044 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.883 Mean alp. sph. solvent access : 0.590 @@ -2441,7 +2441,7 @@ Pocket 117 : Total SASA : 146.292 Polar SASA : 50.890 Apolar SASA : 95.403 - Volume : 451.868 + Volume : 463.437 Mean local hydrophobic density : 10.286 Mean alpha sphere radius : 3.940 Mean alp. sph. solvent access : 0.610 @@ -2462,7 +2462,7 @@ Pocket 118 : Total SASA : 89.810 Polar SASA : 49.641 Apolar SASA : 40.168 - Volume : 306.168 + Volume : 297.888 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.987 Mean alp. sph. solvent access : 0.560 @@ -2483,7 +2483,7 @@ Pocket 119 : Total SASA : 59.016 Polar SASA : 14.017 Apolar SASA : 44.999 - Volume : 206.968 + Volume : 201.416 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.914 Mean alp. sph. solvent access : 0.740 @@ -2504,7 +2504,7 @@ Pocket 120 : Total SASA : 133.282 Polar SASA : 59.616 Apolar SASA : 73.665 - Volume : 424.940 + Volume : 422.372 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.099 Mean alp. sph. solvent access : 0.511 @@ -2525,7 +2525,7 @@ Pocket 121 : Total SASA : 86.414 Polar SASA : 34.486 Apolar SASA : 51.928 - Volume : 268.855 + Volume : 277.910 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.993 Mean alp. sph. solvent access : 0.591 @@ -2546,7 +2546,7 @@ Pocket 122 : Total SASA : 55.744 Polar SASA : 27.969 Apolar SASA : 27.775 - Volume : 157.538 + Volume : 156.971 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.737 Mean alp. sph. solvent access : 0.422 @@ -2567,7 +2567,7 @@ Pocket 123 : Total SASA : 104.007 Polar SASA : 60.533 Apolar SASA : 43.475 - Volume : 367.685 + Volume : 364.445 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.930 Mean alp. sph. solvent access : 0.449 @@ -2588,7 +2588,7 @@ Pocket 124 : Total SASA : 164.951 Polar SASA : 97.007 Apolar SASA : 67.944 - Volume : 517.464 + Volume : 505.664 Mean local hydrophobic density : 7.400 Mean alpha sphere radius : 3.808 Mean alp. sph. solvent access : 0.496 @@ -2609,7 +2609,7 @@ Pocket 125 : Total SASA : 97.268 Polar SASA : 42.925 Apolar SASA : 54.343 - Volume : 359.705 + Volume : 356.936 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 4.013 Mean alp. sph. solvent access : 0.577 @@ -2630,7 +2630,7 @@ Pocket 126 : Total SASA : 89.791 Polar SASA : 46.316 Apolar SASA : 43.475 - Volume : 264.791 + Volume : 267.168 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.816 Mean alp. sph. solvent access : 0.448 @@ -2651,7 +2651,7 @@ Pocket 127 : Total SASA : 138.353 Polar SASA : 86.425 Apolar SASA : 51.928 - Volume : 491.867 + Volume : 474.623 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.150 Mean alp. sph. solvent access : 0.467 @@ -2672,7 +2672,7 @@ Pocket 128 : Total SASA : 124.938 Polar SASA : 63.349 Apolar SASA : 61.589 - Volume : 433.009 + Volume : 422.840 Mean local hydrophobic density : 20.609 Mean alpha sphere radius : 3.871 Mean alp. sph. solvent access : 0.483 @@ -2693,7 +2693,7 @@ Pocket 129 : Total SASA : 71.327 Polar SASA : 52.005 Apolar SASA : 19.322 - Volume : 213.866 + Volume : 214.562 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.001 Mean alp. sph. solvent access : 0.636 @@ -2714,7 +2714,7 @@ Pocket 130 : Total SASA : 99.615 Polar SASA : 65.802 Apolar SASA : 33.814 - Volume : 358.969 + Volume : 357.282 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.656 Mean alp. sph. solvent access : 0.474 @@ -2735,7 +2735,7 @@ Pocket 131 : Total SASA : 93.230 Polar SASA : 48.548 Apolar SASA : 44.682 - Volume : 230.124 + Volume : 232.802 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.786 Mean alp. sph. solvent access : 0.426 @@ -2756,7 +2756,7 @@ Pocket 132 : Total SASA : 65.704 Polar SASA : 35.513 Apolar SASA : 30.191 - Volume : 205.857 + Volume : 205.324 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.702 Mean alp. sph. solvent access : 0.415 @@ -2777,7 +2777,7 @@ Pocket 133 : Total SASA : 113.012 Polar SASA : 53.839 Apolar SASA : 59.174 - Volume : 321.718 + Volume : 323.405 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.770 Mean alp. sph. solvent access : 0.515 @@ -2798,7 +2798,7 @@ Pocket 134 : Total SASA : 109.270 Polar SASA : 34.397 Apolar SASA : 74.873 - Volume : 373.905 + Volume : 369.773 Mean local hydrophobic density : 14.000 Mean alpha sphere radius : 3.840 Mean alp. sph. solvent access : 0.441 @@ -2819,7 +2819,7 @@ Pocket 135 : Total SASA : 89.552 Polar SASA : 41.247 Apolar SASA : 48.305 - Volume : 325.415 + Volume : 319.156 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 4.215 Mean alp. sph. solvent access : 0.428 @@ -2840,7 +2840,7 @@ Pocket 136 : Total SASA : 91.366 Polar SASA : 41.853 Apolar SASA : 49.513 - Volume : 204.029 + Volume : 204.682 Mean local hydrophobic density : 20.000 Mean alpha sphere radius : 3.747 Mean alp. sph. solvent access : 0.442 @@ -2861,7 +2861,7 @@ Pocket 137 : Total SASA : 73.521 Polar SASA : 40.915 Apolar SASA : 32.606 - Volume : 201.926 + Volume : 193.300 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.875 Mean alp. sph. solvent access : 0.504 @@ -2882,7 +2882,7 @@ Pocket 138 : Total SASA : 62.370 Polar SASA : 12.858 Apolar SASA : 49.513 - Volume : 192.951 + Volume : 190.760 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.044 Mean alp. sph. solvent access : 0.527 @@ -2903,7 +2903,7 @@ Pocket 139 : Total SASA : 80.554 Polar SASA : 45.532 Apolar SASA : 35.021 - Volume : 192.175 + Volume : 195.828 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.735 Mean alp. sph. solvent access : 0.430 @@ -2924,7 +2924,7 @@ Pocket 140 : Total SASA : 79.588 Polar SASA : 49.398 Apolar SASA : 30.191 - Volume : 302.209 + Volume : 305.948 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 4.164 Mean alp. sph. solvent access : 0.676 @@ -2945,7 +2945,7 @@ Pocket 141 : Total SASA : 90.016 Polar SASA : 19.419 Apolar SASA : 70.597 - Volume : 283.231 + Volume : 277.257 Mean local hydrophobic density : 17.000 Mean alpha sphere radius : 4.006 Mean alp. sph. solvent access : 0.521 @@ -2966,7 +2966,7 @@ Pocket 142 : Total SASA : 99.607 Polar SASA : 46.471 Apolar SASA : 53.136 - Volume : 361.511 + Volume : 362.933 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.059 Mean alp. sph. solvent access : 0.557 @@ -2987,7 +2987,7 @@ Pocket 143 : Total SASA : 92.563 Polar SASA : 45.466 Apolar SASA : 47.098 - Volume : 304.349 + Volume : 314.320 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.188 Mean alp. sph. solvent access : 0.634 @@ -3008,7 +3008,7 @@ Pocket 144 : Total SASA : 58.347 Polar SASA : 35.402 Apolar SASA : 22.945 - Volume : 144.393 + Volume : 148.052 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.849 Mean alp. sph. solvent access : 0.382 @@ -3029,7 +3029,7 @@ Pocket 145 : Total SASA : 115.771 Polar SASA : 61.427 Apolar SASA : 54.343 - Volume : 422.489 + Volume : 415.964 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.937 Mean alp. sph. solvent access : 0.465 @@ -3050,7 +3050,7 @@ Pocket 146 : Total SASA : 132.675 Polar SASA : 73.501 Apolar SASA : 59.174 - Volume : 385.407 + Volume : 389.334 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.016 Mean alp. sph. solvent access : 0.541 @@ -3071,7 +3071,7 @@ Pocket 147 : Total SASA : 57.816 Polar SASA : 20.380 Apolar SASA : 37.436 - Volume : 147.612 + Volume : 144.523 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 3.972 Mean alp. sph. solvent access : 0.517 @@ -3092,7 +3092,7 @@ Pocket 148 : Total SASA : 147.742 Polar SASA : 54.755 Apolar SASA : 92.987 - Volume : 553.051 + Volume : 557.834 Mean local hydrophobic density : 12.571 Mean alpha sphere radius : 3.954 Mean alp. sph. solvent access : 0.488 @@ -3113,7 +3113,7 @@ Pocket 149 : Total SASA : 103.988 Polar SASA : 48.437 Apolar SASA : 55.551 - Volume : 339.698 + Volume : 344.227 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.001 Mean alp. sph. solvent access : 0.565 @@ -3134,7 +3134,7 @@ Pocket 150 : Total SASA : 76.436 Polar SASA : 36.585 Apolar SASA : 39.852 - Volume : 200.146 + Volume : 203.500 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.956 Mean alp. sph. solvent access : 0.553 @@ -3155,7 +3155,7 @@ Pocket 151 : Total SASA : 58.365 Polar SASA : 25.759 Apolar SASA : 32.606 - Volume : 135.849 + Volume : 138.902 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.686 Mean alp. sph. solvent access : 0.413 @@ -3176,7 +3176,7 @@ Pocket 152 : Total SASA : 70.207 Polar SASA : 41.224 Apolar SASA : 28.983 - Volume : 171.561 + Volume : 175.681 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.856 Mean alp. sph. solvent access : 0.470 @@ -3197,7 +3197,7 @@ Pocket 153 : Total SASA : 91.154 Polar SASA : 57.341 Apolar SASA : 33.814 - Volume : 329.819 + Volume : 328.808 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.149 Mean alp. sph. solvent access : 0.554 @@ -3218,7 +3218,7 @@ Pocket 154 : Total SASA : 96.060 Polar SASA : 76.737 Apolar SASA : 19.322 - Volume : 313.953 + Volume : 310.008 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 4.229 Mean alp. sph. solvent access : 0.709 @@ -3239,7 +3239,7 @@ Pocket 155 : Total SASA : 115.361 Polar SASA : 53.772 Apolar SASA : 61.589 - Volume : 331.183 + Volume : 333.708 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.964 Mean alp. sph. solvent access : 0.600 @@ -3260,7 +3260,7 @@ Pocket 156 : Total SASA : 72.700 Polar SASA : 48.548 Apolar SASA : 24.153 - Volume : 280.599 + Volume : 275.138 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.163 Mean alp. sph. solvent access : 0.601 @@ -3281,7 +3281,7 @@ Pocket 157 : Total SASA : 113.902 Polar SASA : 45.068 Apolar SASA : 68.835 - Volume : 353.329 + Volume : 343.724 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.958 Mean alp. sph. solvent access : 0.686 @@ -3302,7 +3302,7 @@ Pocket 158 : Total SASA : 64.557 Polar SASA : 15.045 Apolar SASA : 49.513 - Volume : 193.924 + Volume : 194.540 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 4.084 Mean alp. sph. solvent access : 0.674 @@ -3323,7 +3323,7 @@ Pocket 159 : Total SASA : 72.216 Polar SASA : 21.496 Apolar SASA : 50.720 - Volume : 201.796 + Volume : 194.739 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.889 Mean alp. sph. solvent access : 0.674 @@ -3344,7 +3344,7 @@ Pocket 160 : Total SASA : 141.921 Polar SASA : 45.311 Apolar SASA : 96.610 - Volume : 337.366 + Volume : 336.586 Mean local hydrophobic density : 17.400 Mean alpha sphere radius : 3.824 Mean alp. sph. solvent access : 0.466 @@ -3365,7 +3365,7 @@ Pocket 161 : Total SASA : 101.355 Polar SASA : 63.681 Apolar SASA : 37.674 - Volume : 366.901 + Volume : 369.358 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.302 Mean alp. sph. solvent access : 0.545 @@ -3386,7 +3386,7 @@ Pocket 162 : Total SASA : 98.337 Polar SASA : 56.070 Apolar SASA : 42.267 - Volume : 278.795 + Volume : 286.310 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.916 Mean alp. sph. solvent access : 0.650 @@ -3407,7 +3407,7 @@ Pocket 163 : Total SASA : 134.872 Polar SASA : 57.584 Apolar SASA : 77.288 - Volume : 415.449 + Volume : 416.852 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.931 Mean alp. sph. solvent access : 0.451 @@ -3428,7 +3428,7 @@ Pocket 164 : Total SASA : 94.242 Polar SASA : 47.144 Apolar SASA : 47.098 - Volume : 234.823 + Volume : 237.980 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.917 Mean alp. sph. solvent access : 0.660 @@ -3449,7 +3449,7 @@ Pocket 165 : Total SASA : 65.494 Polar SASA : 38.927 Apolar SASA : 26.568 - Volume : 186.819 + Volume : 184.850 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.987 Mean alp. sph. solvent access : 0.636 @@ -3470,7 +3470,7 @@ Pocket 166 : Total SASA : 94.774 Polar SASA : 58.545 Apolar SASA : 36.229 - Volume : 270.264 + Volume : 271.797 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.976 Mean alp. sph. solvent access : 0.542 @@ -3491,7 +3491,7 @@ Pocket 167 : Total SASA : 122.064 Polar SASA : 81.896 Apolar SASA : 40.168 - Volume : 409.656 + Volume : 410.982 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.027 Mean alp. sph. solvent access : 0.573 @@ -3512,7 +3512,7 @@ Pocket 168 : Total SASA : 90.110 Polar SASA : 32.144 Apolar SASA : 57.966 - Volume : 254.058 + Volume : 250.448 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 3.806 Mean alp. sph. solvent access : 0.610 @@ -3533,7 +3533,7 @@ Pocket 169 : Total SASA : 68.233 Polar SASA : 34.419 Apolar SASA : 33.814 - Volume : 165.460 + Volume : 167.519 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.994 Mean alp. sph. solvent access : 0.454 @@ -3554,7 +3554,7 @@ Pocket 170 : Total SASA : 59.160 Polar SASA : 19.308 Apolar SASA : 39.852 - Volume : 91.326 + Volume : 93.788 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.626 Mean alp. sph. solvent access : 0.358 @@ -3575,7 +3575,7 @@ Pocket 171 : Total SASA : 122.026 Polar SASA : 66.475 Apolar SASA : 55.551 - Volume : 387.886 + Volume : 385.795 Mean local hydrophobic density : 11.000 Mean alpha sphere radius : 4.112 Mean alp. sph. solvent access : 0.490 @@ -3596,7 +3596,7 @@ Pocket 172 : Total SASA : 419.893 Polar SASA : 259.120 Apolar SASA : 160.773 - Volume : 1467.604 + Volume : 1440.661 Mean local hydrophobic density : 29.592 Mean alpha sphere radius : 4.064 Mean alp. sph. solvent access : 0.499 @@ -3617,7 +3617,7 @@ Pocket 173 : Total SASA : 142.939 Polar SASA : 76.361 Apolar SASA : 66.578 - Volume : 438.558 + Volume : 439.469 Mean local hydrophobic density : 8.200 Mean alpha sphere radius : 3.964 Mean alp. sph. solvent access : 0.528 @@ -3638,7 +3638,7 @@ Pocket 174 : Total SASA : 61.944 Polar SASA : 25.715 Apolar SASA : 36.229 - Volume : 148.151 + Volume : 151.424 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.995 Mean alp. sph. solvent access : 0.559 @@ -3659,7 +3659,7 @@ Pocket 175 : Total SASA : 115.316 Polar SASA : 42.858 Apolar SASA : 72.458 - Volume : 293.673 + Volume : 301.386 Mean local hydrophobic density : 19.905 Mean alpha sphere radius : 3.800 Mean alp. sph. solvent access : 0.425 @@ -3680,7 +3680,7 @@ Pocket 176 : Total SASA : 83.154 Polar SASA : 20.358 Apolar SASA : 62.797 - Volume : 193.825 + Volume : 193.310 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.708 Mean alp. sph. solvent access : 0.534 @@ -3701,7 +3701,7 @@ Pocket 177 : Total SASA : 60.504 Polar SASA : 19.286 Apolar SASA : 41.218 - Volume : 159.771 + Volume : 155.677 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 3.985 Mean alp. sph. solvent access : 0.551 @@ -3722,7 +3722,7 @@ Pocket 178 : Total SASA : 118.369 Polar SASA : 48.326 Apolar SASA : 70.042 - Volume : 377.367 + Volume : 385.426 Mean local hydrophobic density : 12.000 Mean alpha sphere radius : 3.987 Mean alp. sph. solvent access : 0.438 @@ -3743,7 +3743,7 @@ Pocket 179 : Total SASA : 129.497 Polar SASA : 76.361 Apolar SASA : 53.136 - Volume : 477.010 + Volume : 470.723 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 4.068 Mean alp. sph. solvent access : 0.653 @@ -3764,7 +3764,7 @@ Pocket 180 : Total SASA : 86.186 Polar SASA : 7.611 Apolar SASA : 78.575 - Volume : 194.580 + Volume : 196.003 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.844 Mean alp. sph. solvent access : 0.479 @@ -3785,7 +3785,7 @@ Pocket 181 : Total SASA : 101.274 Polar SASA : 40.892 Apolar SASA : 60.381 - Volume : 215.496 + Volume : 217.476 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.764 Mean alp. sph. solvent access : 0.385 @@ -3806,7 +3806,7 @@ Pocket 182 : Total SASA : 60.958 Polar SASA : 25.936 Apolar SASA : 35.021 - Volume : 126.052 + Volume : 127.401 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 3.825 Mean alp. sph. solvent access : 0.619 @@ -3827,7 +3827,7 @@ Pocket 183 : Total SASA : 139.321 Polar SASA : 81.355 Apolar SASA : 57.966 - Volume : 450.068 + Volume : 438.227 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.904 Mean alp. sph. solvent access : 0.597 @@ -3869,7 +3869,7 @@ Pocket 185 : Total SASA : 95.203 Polar SASA : 58.975 Apolar SASA : 36.229 - Volume : 202.289 + Volume : 200.961 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 3.776 Mean alp. sph. solvent access : 0.448 @@ -3890,7 +3890,7 @@ Pocket 186 : Total SASA : 115.757 Polar SASA : 80.736 Apolar SASA : 35.021 - Volume : 313.915 + Volume : 314.608 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.897 Mean alp. sph. solvent access : 0.573 @@ -3911,7 +3911,7 @@ Pocket 187 : Total SASA : 90.601 Polar SASA : 42.296 Apolar SASA : 48.305 - Volume : 183.809 + Volume : 184.689 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.781 Mean alp. sph. solvent access : 0.385 @@ -3932,7 +3932,7 @@ Pocket 188 : Total SASA : 169.497 Polar SASA : 104.286 Apolar SASA : 65.212 - Volume : 437.554 + Volume : 444.892 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.764 Mean alp. sph. solvent access : 0.378 @@ -3953,7 +3953,7 @@ Pocket 189 : Total SASA : 72.470 Polar SASA : 28.996 Apolar SASA : 43.475 - Volume : 231.374 + Volume : 236.330 Mean local hydrophobic density : 5.000 Mean alpha sphere radius : 4.047 Mean alp. sph. solvent access : 0.637 @@ -3974,7 +3974,7 @@ Pocket 190 : Total SASA : 136.681 Polar SASA : 26.786 Apolar SASA : 109.894 - Volume : 477.390 + Volume : 469.421 Mean local hydrophobic density : 17.810 Mean alpha sphere radius : 3.937 Mean alp. sph. solvent access : 0.472 @@ -3995,7 +3995,7 @@ Pocket 191 : Total SASA : 115.501 Polar SASA : 51.496 Apolar SASA : 64.004 - Volume : 319.954 + Volume : 326.308 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.939 Mean alp. sph. solvent access : 0.557 @@ -4016,7 +4016,7 @@ Pocket 192 : Total SASA : 111.910 Polar SASA : 78.097 Apolar SASA : 33.814 - Volume : 274.576 + Volume : 283.029 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.821 Mean alp. sph. solvent access : 0.561 @@ -4037,7 +4037,7 @@ Pocket 193 : Total SASA : 107.951 Polar SASA : 68.099 Apolar SASA : 39.852 - Volume : 313.015 + Volume : 306.043 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 3.869 Mean alp. sph. solvent access : 0.617 @@ -4058,7 +4058,7 @@ Pocket 194 : Total SASA : 75.041 Polar SASA : 40.020 Apolar SASA : 35.021 - Volume : 132.527 + Volume : 132.591 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.742 Mean alp. sph. solvent access : 0.489 @@ -4079,7 +4079,7 @@ Pocket 195 : Total SASA : 105.523 Polar SASA : 53.595 Apolar SASA : 51.928 - Volume : 326.775 + Volume : 321.696 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 4.025 Mean alp. sph. solvent access : 0.600 @@ -4100,7 +4100,7 @@ Pocket 196 : Total SASA : 82.488 Polar SASA : 17.276 Apolar SASA : 65.212 - Volume : 234.531 + Volume : 230.114 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.868 Mean alp. sph. solvent access : 0.518 @@ -4121,7 +4121,7 @@ Pocket 197 : Total SASA : 101.830 Polar SASA : 54.733 Apolar SASA : 47.098 - Volume : 292.050 + Volume : 300.787 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.886 Mean alp. sph. solvent access : 0.492 @@ -4142,7 +4142,7 @@ Pocket 198 : Total SASA : 135.951 Polar SASA : 81.608 Apolar SASA : 54.343 - Volume : 438.597 + Volume : 451.180 Mean local hydrophobic density : 3.000 Mean alpha sphere radius : 4.007 Mean alp. sph. solvent access : 0.666 @@ -4163,7 +4163,7 @@ Pocket 199 : Total SASA : 104.891 Polar SASA : 54.170 Apolar SASA : 50.720 - Volume : 316.706 + Volume : 315.554 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.827 Mean alp. sph. solvent access : 0.488 @@ -4184,7 +4184,7 @@ Pocket 200 : Total SASA : 99.313 Polar SASA : 75.081 Apolar SASA : 24.232 - Volume : 234.480 + Volume : 233.599 Mean local hydrophobic density : 2.000 Mean alpha sphere radius : 3.751 Mean alp. sph. solvent access : 0.443 @@ -4205,7 +4205,7 @@ Pocket 201 : Total SASA : 113.164 Polar SASA : 69.689 Apolar SASA : 43.475 - Volume : 358.152 + Volume : 361.151 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.077 Mean alp. sph. solvent access : 0.580 @@ -4226,7 +4226,7 @@ Pocket 202 : Total SASA : 108.499 Polar SASA : 62.609 Apolar SASA : 45.890 - Volume : 458.701 + Volume : 448.496 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 4.141 Mean alp. sph. solvent access : 0.548 @@ -4247,7 +4247,7 @@ Pocket 203 : Total SASA : 85.299 Polar SASA : 44.240 Apolar SASA : 41.059 - Volume : 232.592 + Volume : 235.184 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.182 Mean alp. sph. solvent access : 0.695 @@ -4268,7 +4268,7 @@ Pocket 204 : Total SASA : 100.170 Polar SASA : 43.412 Apolar SASA : 56.759 - Volume : 305.380 + Volume : 306.296 Mean local hydrophobic density : 10.000 Mean alpha sphere radius : 4.277 Mean alp. sph. solvent access : 0.657 @@ -4289,7 +4289,7 @@ Pocket 205 : Total SASA : 129.432 Polar SASA : 98.034 Apolar SASA : 31.398 - Volume : 418.554 + Volume : 416.974 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.849 Mean alp. sph. solvent access : 0.551 @@ -4310,7 +4310,7 @@ Pocket 206 : Total SASA : 84.776 Polar SASA : 48.548 Apolar SASA : 36.229 - Volume : 199.026 + Volume : 198.689 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 3.897 Mean alp. sph. solvent access : 0.514 @@ -4331,7 +4331,7 @@ Pocket 207 : Total SASA : 208.191 Polar SASA : 110.373 Apolar SASA : 97.818 - Volume : 621.345 + Volume : 637.743 Mean local hydrophobic density : 6.333 Mean alpha sphere radius : 3.864 Mean alp. sph. solvent access : 0.501 @@ -4352,7 +4352,7 @@ Pocket 208 : Total SASA : 89.254 Polar SASA : 44.572 Apolar SASA : 44.682 - Volume : 228.288 + Volume : 234.759 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 4.003 Mean alp. sph. solvent access : 0.436 @@ -4373,7 +4373,7 @@ Pocket 209 : Total SASA : 73.764 Polar SASA : 41.158 Apolar SASA : 32.606 - Volume : 183.339 + Volume : 182.998 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.064 Mean alp. sph. solvent access : 0.549 @@ -4394,7 +4394,7 @@ Pocket 210 : Total SASA : 152.837 Polar SASA : 33.282 Apolar SASA : 119.555 - Volume : 446.415 + Volume : 450.321 Mean local hydrophobic density : 26.929 Mean alpha sphere radius : 3.967 Mean alp. sph. solvent access : 0.466 @@ -4415,7 +4415,7 @@ Pocket 211 : Total SASA : 162.706 Polar SASA : 63.681 Apolar SASA : 99.026 - Volume : 462.107 + Volume : 457.455 Mean local hydrophobic density : 8.308 Mean alpha sphere radius : 3.835 Mean alp. sph. solvent access : 0.504 @@ -4436,7 +4436,7 @@ Pocket 212 : Total SASA : 95.231 Polar SASA : 65.040 Apolar SASA : 30.191 - Volume : 270.471 + Volume : 264.769 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.219 Mean alp. sph. solvent access : 0.681 @@ -4457,7 +4457,7 @@ Pocket 213 : Total SASA : 133.202 Polar SASA : 45.046 Apolar SASA : 88.157 - Volume : 561.405 + Volume : 563.086 Mean local hydrophobic density : 8.000 Mean alpha sphere radius : 4.055 Mean alp. sph. solvent access : 0.425 @@ -4478,7 +4478,7 @@ Pocket 214 : Total SASA : 176.048 Polar SASA : 103.590 Apolar SASA : 72.458 - Volume : 548.453 + Volume : 538.145 Mean local hydrophobic density : 11.538 Mean alpha sphere radius : 4.113 Mean alp. sph. solvent access : 0.524 @@ -4499,7 +4499,7 @@ Pocket 215 : Total SASA : 106.916 Polar SASA : 58.611 Apolar SASA : 48.305 - Volume : 326.822 + Volume : 329.617 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.068 Mean alp. sph. solvent access : 0.569 @@ -4520,7 +4520,7 @@ Pocket 216 : Total SASA : 112.959 Polar SASA : 23.594 Apolar SASA : 89.364 - Volume : 309.073 + Volume : 311.072 Mean local hydrophobic density : 13.000 Mean alpha sphere radius : 3.940 Mean alp. sph. solvent access : 0.503 @@ -4541,7 +4541,7 @@ Pocket 217 : Total SASA : 143.078 Polar SASA : 62.167 Apolar SASA : 80.911 - Volume : 403.177 + Volume : 405.978 Mean local hydrophobic density : 4.000 Mean alpha sphere radius : 3.999 Mean alp. sph. solvent access : 0.488 @@ -4562,7 +4562,7 @@ Pocket 218 : Total SASA : 304.562 Polar SASA : 75.113 Apolar SASA : 229.449 - Volume : 989.066 + Volume : 961.934 Mean local hydrophobic density : 21.231 Mean alpha sphere radius : 3.973 Mean alp. sph. solvent access : 0.466 @@ -4583,7 +4583,7 @@ Pocket 219 : Total SASA : 86.750 Polar SASA : 44.483 Apolar SASA : 42.267 - Volume : 282.854 + Volume : 280.263 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.274 Mean alp. sph. solvent access : 0.564 @@ -4604,7 +4604,7 @@ Pocket 220 : Total SASA : 138.623 Polar SASA : 51.673 Apolar SASA : 86.949 - Volume : 379.141 + Volume : 376.586 Mean local hydrophobic density : 17.579 Mean alpha sphere radius : 3.952 Mean alp. sph. solvent access : 0.604 @@ -4625,7 +4625,7 @@ Pocket 221 : Total SASA : 83.462 Polar SASA : 29.040 Apolar SASA : 54.422 - Volume : 213.547 + Volume : 217.252 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 4.131 Mean alp. sph. solvent access : 0.590 @@ -4646,7 +4646,7 @@ Pocket 222 : Total SASA : 148.209 Polar SASA : 76.959 Apolar SASA : 71.250 - Volume : 457.977 + Volume : 453.710 Mean local hydrophobic density : 9.000 Mean alpha sphere radius : 3.833 Mean alp. sph. solvent access : 0.468 @@ -4667,7 +4667,7 @@ Pocket 223 : Total SASA : 125.162 Polar SASA : 51.496 Apolar SASA : 73.665 - Volume : 303.501 + Volume : 310.057 Mean local hydrophobic density : 15.000 Mean alpha sphere radius : 4.072 Mean alp. sph. solvent access : 0.478 @@ -4688,7 +4688,7 @@ Pocket 224 : Total SASA : 248.758 Polar SASA : 78.482 Apolar SASA : 170.276 - Volume : 841.093 + Volume : 854.733 Mean local hydrophobic density : 13.900 Mean alpha sphere radius : 4.096 Mean alp. sph. solvent access : 0.504 @@ -4709,7 +4709,7 @@ Pocket 225 : Total SASA : 148.312 Polar SASA : 83.100 Apolar SASA : 65.212 - Volume : 377.895 + Volume : 381.290 Mean local hydrophobic density : 9.273 Mean alpha sphere radius : 3.878 Mean alp. sph. solvent access : 0.390 @@ -4730,7 +4730,7 @@ Pocket 226 : Total SASA : 135.607 Polar SASA : 37.789 Apolar SASA : 97.818 - Volume : 437.247 + Volume : 442.692 Mean local hydrophobic density : 15.765 Mean alpha sphere radius : 4.005 Mean alp. sph. solvent access : 0.527 @@ -4751,7 +4751,7 @@ Pocket 227 : Total SASA : 168.581 Polar SASA : 103.369 Apolar SASA : 65.212 - Volume : 500.350 + Volume : 507.369 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.083 Mean alp. sph. solvent access : 0.626 @@ -4772,7 +4772,7 @@ Pocket 228 : Total SASA : 190.352 Polar SASA : 96.157 Apolar SASA : 94.195 - Volume : 606.844 + Volume : 592.272 Mean local hydrophobic density : 6.200 Mean alpha sphere radius : 3.921 Mean alp. sph. solvent access : 0.531 @@ -4793,7 +4793,7 @@ Pocket 229 : Total SASA : 262.040 Polar SASA : 160.599 Apolar SASA : 101.441 - Volume : 840.555 + Volume : 838.733 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.908 Mean alp. sph. solvent access : 0.485 @@ -4814,7 +4814,7 @@ Pocket 230 : Total SASA : 163.270 Polar SASA : 85.982 Apolar SASA : 77.288 - Volume : 473.092 + Volume : 490.686 Mean local hydrophobic density : 12.667 Mean alpha sphere radius : 4.032 Mean alp. sph. solvent access : 0.496 @@ -4835,7 +4835,7 @@ Pocket 231 : Total SASA : 292.940 Polar SASA : 152.855 Apolar SASA : 140.085 - Volume : 1092.266 + Volume : 1086.625 Mean local hydrophobic density : 35.952 Mean alpha sphere radius : 4.000 Mean alp. sph. solvent access : 0.476 @@ -4856,7 +4856,7 @@ Pocket 232 : Total SASA : 531.112 Polar SASA : 241.281 Apolar SASA : 289.831 - Volume : 1903.893 + Volume : 1888.267 Mean local hydrophobic density : 35.951 Mean alpha sphere radius : 4.012 Mean alp. sph. solvent access : 0.449 @@ -4877,7 +4877,7 @@ Pocket 233 : Total SASA : 171.386 Polar SASA : 95.979 Apolar SASA : 75.407 - Volume : 515.898 + Volume : 514.571 Mean local hydrophobic density : 6.000 Mean alpha sphere radius : 3.969 Mean alp. sph. solvent access : 0.432 @@ -4898,7 +4898,7 @@ Pocket 234 : Total SASA : 193.012 Polar SASA : 147.122 Apolar SASA : 45.890 - Volume : 695.393 + Volume : 693.809 Mean local hydrophobic density : 1.000 Mean alpha sphere radius : 4.102 Mean alp. sph. solvent access : 0.427 @@ -4919,7 +4919,7 @@ Pocket 235 : Total SASA : 191.570 Polar SASA : 103.413 Apolar SASA : 88.157 - Volume : 627.459 + Volume : 610.302 Mean local hydrophobic density : 7.000 Mean alpha sphere radius : 3.951 Mean alp. sph. solvent access : 0.473 @@ -4940,7 +4940,7 @@ Pocket 236 : Total SASA : 244.243 Polar SASA : 124.688 Apolar SASA : 119.555 - Volume : 882.101 + Volume : 897.360 Mean local hydrophobic density : 20.000 Mean alpha sphere radius : 4.001 Mean alp. sph. solvent access : 0.502 @@ -4961,7 +4961,7 @@ Pocket 237 : Total SASA : 128.465 Polar SASA : 110.351 Apolar SASA : 18.114 - Volume : 308.211 + Volume : 305.112 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.120 Mean alp. sph. solvent access : 0.544 @@ -4982,7 +4982,7 @@ Pocket 238 : Total SASA : 185.068 Polar SASA : 113.818 Apolar SASA : 71.250 - Volume : 581.146 + Volume : 576.111 Mean local hydrophobic density : 0.000 Mean alpha sphere radius : 4.212 Mean alp. sph. solvent access : 0.420 @@ -5003,7 +5003,7 @@ Pocket 239 : Total SASA : 267.847 Polar SASA : 130.178 Apolar SASA : 137.670 - Volume : 807.840 + Volume : 784.048 Mean local hydrophobic density : 5.143 Mean alpha sphere radius : 3.988 Mean alp. sph. solvent access : 0.571 @@ -5024,7 +5024,7 @@ Pocket 240 : Total SASA : 235.615 Polar SASA : 157.119 Apolar SASA : 78.496 - Volume : 517.870 + Volume : 529.160 Mean local hydrophobic density : 10.222 Mean alpha sphere radius : 3.733 Mean alp. sph. solvent access : 0.435 diff --git a/tests/reference_output/3VI4_out/3VI4_out.cif b/tests/reference_output/3VI4_out/3VI4_out.cif index 8f1934b..7eeb73f 100644 --- a/tests/reference_output/3VI4_out/3VI4_out.cif +++ b/tests/reference_output/3VI4_out/3VI4_out.cif @@ -15775,6764 +15775,6764 @@ ATOM 15755 C CG . GLU D . 445 ? -54.535 0.886 -37.094 0.00 0 ATOM 15756 C CD . GLU D . 445 ? -54.373 -0.226 -36.067 0.00 0 D ATOM 15757 O OE1 . GLU D . 445 ? -54.406 0.065 -34.847 -2.69 0 D ATOM 15758 O OE2 . GLU D . 445 ? -54.218 -1.398 -36.486 0.00 0 D -ATOM 15759 N N . ASP E . 1 ? -76.378 -40.535 5.900 -2.77 0 E -ATOM 15760 C CA . ASP E . 1 ? -77.564 -41.122 5.205 0.00 0 E -ATOM 15761 C C . ASP E . 1 ? -77.401 -42.622 4.855 0.00 0 E -ATOM 15762 O O . ASP E . 1 ? -77.545 -43.466 5.735 -0.95 0 E -ATOM 15763 C CB . ASP E . 1 ? -77.943 -40.276 3.981 0.00 0 E -ATOM 15764 C CG . ASP E . 1 ? -79.391 -40.484 3.536 0.00 0 E -ATOM 15765 O OD1 . ASP E . 1 ? -80.269 -40.708 4.405 -1.62 0 E -ATOM 15766 O OD2 . ASP E . 1 ? -79.657 -40.402 2.313 0.00 0 E -ATOM 15767 N N . ILE E . 2 ? -77.083 -42.935 3.595 0.00 0 E -ATOM 15768 C CA . ILE E . 2 ? -77.057 -44.313 3.051 0.00 0 E -ATOM 15769 C C . ILE E . 2 ? -76.645 -45.431 4.030 0.00 0 E -ATOM 15770 O O . ILE E . 2 ? -75.549 -45.411 4.599 -2.14 0 E -ATOM 15771 C CB . ILE E . 2 ? -76.172 -44.395 1.783 0.00 0 E -ATOM 15772 C CG1 . ILE E . 2 ? -76.657 -43.410 0.719 0.00 0 E -ATOM 15773 C CG2 . ILE E . 2 ? -76.129 -45.814 1.220 0.00 0 E -ATOM 15774 C CD1 . ILE E . 2 ? -76.013 -43.607 -0.641 0.00 0 E -ATOM 15775 N N . VAL E . 3 ? -77.516 -46.422 4.188 0.00 0 E -ATOM 15776 C CA . VAL E . 3 ? -77.288 -47.498 5.146 0.00 0 E -ATOM 15777 C C . VAL E . 3 ? -76.706 -48.732 4.472 0.00 0 E -ATOM 15778 O O . VAL E . 3 ? -77.238 -49.194 3.465 -1.07 0 E -ATOM 15779 C CB . VAL E . 3 ? -78.606 -47.936 5.819 0.00 0 E -ATOM 15780 C CG1 . VAL E . 3 ? -78.321 -48.499 7.204 0.00 0 E -ATOM 15781 C CG2 . VAL E . 3 ? -79.596 -46.782 5.891 0.00 0 E -ATOM 15782 N N . MET E . 4 ? -75.633 -49.279 5.037 0.00 0 E -ATOM 15783 C CA . MET E . 4 ? -75.116 -50.572 4.587 0.00 0 E -ATOM 15784 C C . MET E . 4 ? -75.452 -51.657 5.602 0.00 0 E -ATOM 15785 O O . MET E . 4 ? -75.003 -51.611 6.746 -1.21 0 E -ATOM 15786 C CB . MET E . 4 ? -73.606 -50.534 4.367 0.00 0 E -ATOM 15787 C CG . MET E . 4 ? -73.102 -49.432 3.449 0.00 0 E -ATOM 15788 S SD . MET E . 4 ? -73.842 -49.366 1.804 0.00 0 E -ATOM 15789 C CE . MET E . 4 ? -73.440 -50.981 1.137 0.00 0 E -ATOM 15790 N N . THR E . 5 ? -76.241 -52.634 5.167 0.00 0 E -ATOM 15791 C CA . THR E . 5 ? -76.655 -53.756 6.012 0.00 0 E -ATOM 15792 C C . THR E . 5 ? -75.850 -55.044 5.766 0.00 0 E -ATOM 15793 O O . THR E . 5 ? -75.931 -55.652 4.690 0.00 0 E -ATOM 15794 C CB . THR E . 5 ? -78.161 -54.052 5.839 0.00 0 E -ATOM 15795 O OG1 . THR E . 5 ? -78.918 -52.887 6.197 -0.54 0 E -ATOM 15796 C CG2 . THR E . 5 ? -78.600 -55.261 6.701 0.00 0 E -ATOM 15797 N N . GLN E . 6 ? -75.079 -55.448 6.771 -1.09 0 E -ATOM 15798 C CA . GLN E . 6 ? -74.469 -56.758 6.776 0.00 0 E -ATOM 15799 C C . GLN E . 6 ? -75.178 -57.636 7.808 0.00 0 E -ATOM 15800 O O . GLN E . 6 ? -74.770 -57.713 8.977 -4.69 0 E -ATOM 15801 C CB . GLN E . 6 ? -72.986 -56.644 7.070 0.00 0 E -ATOM 15802 C CG . GLN E . 6 ? -72.216 -55.923 5.982 0.00 0 E -ATOM 15803 C CD . GLN E . 6 ? -70.718 -56.095 6.131 0.00 0 E -ATOM 15804 O OE1 . GLN E . 6 ? -70.001 -55.139 6.422 0.00 0 E -ATOM 15805 N NE2 . GLN E . 6 ? -70.242 -57.324 5.949 0.00 0 E -ATOM 15806 N N . ALA E . 7 ? -76.244 -58.295 7.354 0.00 0 E -ATOM 15807 C CA . ALA E . 7 ? -77.158 -59.058 8.219 0.00 0 E -ATOM 15808 C C . ALA E . 7 ? -76.505 -60.142 9.091 0.00 0 E -ATOM 15809 O O . ALA E . 7 ? -76.973 -60.401 10.198 0.00 0 E -ATOM 15810 C CB . ALA E . 7 ? -78.302 -59.643 7.405 0.00 0 E -ATOM 15811 N N . THR E . 8 ? -75.429 -60.755 8.604 0.00 0 E -ATOM 15812 C CA . THR E . 8 ? -74.767 -61.842 9.334 0.00 0 E -ATOM 15813 C C . THR E . 8 ? -73.588 -61.357 10.184 0.00 0 E -ATOM 15814 O O . THR E . 8 ? -72.589 -60.882 9.649 0.00 0 E -ATOM 15815 C CB . THR E . 8 ? -74.304 -62.963 8.383 0.00 0 E -ATOM 15816 O OG1 . THR E . 8 ? -75.435 -63.459 7.656 -4.02 0 E -ATOM 15817 C CG2 . THR E . 8 ? -73.651 -64.106 9.161 0.00 0 E -ATOM 15818 N N . PRO E . 9 ? -73.696 -61.488 11.516 0.00 0 E -ATOM 15819 C CA . PRO E . 9 ? -72.631 -60.960 12.363 0.00 0 E -ATOM 15820 C C . PRO E . 9 ? -71.347 -61.788 12.280 0.00 0 E -ATOM 15821 O O . PRO E . 9 ? -70.262 -61.220 12.402 -0.14 0 E -ATOM 15822 C CB . PRO E . 9 ? -73.236 -61.025 13.774 0.00 0 E -ATOM 15823 C CG . PRO E . 9 ? -74.705 -61.216 13.564 0.00 0 E -ATOM 15824 C CD . PRO E . 9 ? -74.796 -62.042 12.320 0.00 0 E -ATOM 15825 N N . SER E . 10 ? -71.476 -63.104 12.073 -1.09 0 E -ATOM 15826 C CA . SER E . 10 ? -70.320 -64.006 11.894 0.00 0 E -ATOM 15827 C C . SER E . 10 ? -70.693 -65.320 11.184 0.00 0 E -ATOM 15828 O O . SER E . 10 ? -71.859 -65.717 11.193 -0.81 0 E -ATOM 15829 C CB . SER E . 10 ? -69.649 -64.311 13.233 0.00 0 E -ATOM 15830 O OG . SER E . 10 ? -70.295 -65.391 13.873 -0.40 0 E -ATOM 15831 N N . ILE E . 11 ? -69.705 -65.976 10.562 0.00 0 E -ATOM 15832 C CA . ILE E . 11 ? -69.913 -67.258 9.862 0.00 0 E -ATOM 15833 C C . ILE E . 11 ? -68.800 -68.266 10.141 0.00 0 E -ATOM 15834 O O . ILE E . 11 ? -67.634 -67.999 9.858 0.00 0 E -ATOM 15835 C CB . ILE E . 11 ? -70.037 -67.118 8.322 0.00 0 E -ATOM 15836 C CG1 . ILE E . 11 ? -70.898 -65.912 7.933 0.00 0 E -ATOM 15837 C CG2 . ILE E . 11 ? -70.621 -68.402 7.731 0.00 0 E -ATOM 15838 C CD1 . ILE E . 11 ? -71.021 -65.647 6.445 0.00 0 E -ATOM 15839 N N . PRO E . 12 ? -69.158 -69.436 10.694 0.00 0 E -ATOM 15840 C CA . PRO E . 12 ? -68.161 -70.503 10.844 0.00 0 E -ATOM 15841 C C . PRO E . 12 ? -67.970 -71.313 9.541 0.00 0 E -ATOM 15842 O O . PRO E . 12 ? -68.953 -71.667 8.870 -2.95 0 E -ATOM 15843 C CB . PRO E . 12 ? -68.741 -71.367 11.967 0.00 0 E -ATOM 15844 C CG . PRO E . 12 ? -70.216 -71.149 11.889 0.00 0 E -ATOM 15845 C CD . PRO E . 12 ? -70.458 -69.791 11.297 0.00 0 E -ATOM 15846 N N . VAL E . 13 ? -66.712 -71.583 9.187 0.00 0 E -ATOM 15847 C CA . VAL E . 13 ? -66.386 -72.258 7.925 0.00 0 E -ATOM 15848 C C . VAL E . 13 ? -65.222 -73.252 8.075 0.00 0 E -ATOM 15849 O O . VAL E . 13 ? -64.170 -72.917 8.629 0.00 0 E -ATOM 15850 C CB . VAL E . 13 ? -66.056 -71.244 6.802 0.00 0 E -ATOM 15851 C CG1 . VAL E . 13 ? -65.911 -71.946 5.460 0.00 0 E -ATOM 15852 C CG2 . VAL E . 13 ? -67.129 -70.172 6.709 0.00 0 E -ATOM 15853 N N . THR E . 14 ? -65.419 -74.473 7.573 -1.09 0 E -ATOM 15854 C CA . THR E . 14 ? -64.368 -75.497 7.589 0.00 0 E -ATOM 15855 C C . THR E . 14 ? -63.300 -75.150 6.558 0.00 0 E -ATOM 15856 O O . THR E . 14 ? -63.631 -74.734 5.439 0.00 0 E -ATOM 15857 C CB . THR E . 14 ? -64.921 -76.905 7.287 0.00 0 E -ATOM 15858 O OG1 . THR E . 14 ? -65.639 -76.877 6.047 -1.07 0 E -ATOM 15859 C CG2 . THR E . 14 ? -65.855 -77.379 8.397 0.00 0 E -ATOM 15860 N N . PRO E . 15 ? -62.016 -75.291 6.938 0.00 0 E -ATOM 15861 C CA . PRO E . 15 ? -60.885 -75.008 6.028 0.00 0 E -ATOM 15862 C C . PRO E . 15 ? -60.884 -75.881 4.760 0.00 0 E -ATOM 15863 O O . PRO E . 15 ? -60.774 -77.109 4.841 0.00 0 E -ATOM 15864 C CB . PRO E . 15 ? -59.635 -75.268 6.891 0.00 0 E -ATOM 15865 C CG . PRO E . 15 ? -60.126 -75.855 8.172 0.00 0 E -ATOM 15866 C CD . PRO E . 15 ? -61.577 -75.510 8.325 0.00 0 E -ATOM 15867 N N . GLY E . 16 ? -61.017 -75.238 3.603 0.00 0 E -ATOM 15868 C CA . GLY E . 16 ? -61.170 -75.944 2.347 0.00 0 E -ATOM 15869 C C . GLY E . 16 ? -62.479 -75.616 1.652 0.00 0 E -ATOM 15870 O O . GLY E . 16 ? -62.540 -75.595 0.419 -3.35 0 E -ATOM 15871 N N . GLU E . 17 ? -63.532 -75.358 2.430 -1.09 0 E -ATOM 15872 C CA . GLU E . 17 ? -64.845 -75.015 1.853 0.00 0 E -ATOM 15873 C C . GLU E . 17 ? -64.869 -73.554 1.354 0.00 0 E -ATOM 15874 O O . GLU E . 17 ? -63.822 -72.901 1.287 0.00 0 E -ATOM 15875 C CB . GLU E . 17 ? -65.969 -75.300 2.860 0.00 0 E -ATOM 15876 C CG . GLU E . 17 ? -67.157 -76.063 2.273 0.00 0 E -ATOM 15877 C CD . GLU E . 17 ? -68.353 -76.170 3.223 0.00 0 E -ATOM 15878 O OE1 . GLU E . 17 ? -68.841 -75.119 3.707 -5.09 0 E -ATOM 15879 O OE2 . GLU E . 17 ? -68.826 -77.306 3.473 0.00 0 E -ATOM 15880 N N . SER E . 18 ? -66.042 -73.043 0.989 0.00 0 E -ATOM 15881 C CA . SER E . 18 ? -66.148 -71.649 0.524 0.00 0 E -ATOM 15882 C C . SER E . 18 ? -67.368 -70.907 1.079 0.00 0 E -ATOM 15883 O O . SER E . 18 ? -68.294 -71.536 1.581 -0.14 0 E -ATOM 15884 C CB . SER E . 18 ? -66.076 -71.557 -1.012 0.00 0 E -ATOM 15885 O OG . SER E . 18 ? -66.801 -72.588 -1.655 -3.62 0 E -ATOM 15886 N N . VAL E . 19 ? -67.350 -69.573 1.000 0.00 0 E -ATOM 15887 C CA . VAL E . 19 ? -68.400 -68.737 1.606 0.00 0 E -ATOM 15888 C C . VAL E . 19 ? -68.897 -67.619 0.709 0.00 0 E -ATOM 15889 O O . VAL E . 19 ? -68.126 -67.015 -0.047 0.00 0 E -ATOM 15890 C CB . VAL E . 19 ? -67.932 -67.991 2.883 0.00 0 E -ATOM 15891 C CG1 . VAL E . 19 ? -69.100 -67.851 3.858 0.00 0 E -ATOM 15892 C CG2 . VAL E . 19 ? -66.707 -68.632 3.536 0.00 0 E -ATOM 15893 N N . SER E . 20 ? -70.183 -67.316 0.838 -3.03 0 E -ATOM 15894 C CA . SER E . 20 ? -70.715 -66.059 0.337 0.00 0 E -ATOM 15895 C C . SER E . 20 ? -71.040 -65.148 1.525 0.00 0 E -ATOM 15896 O O . SER E . 20 ? -71.718 -65.571 2.455 -1.88 0 E -ATOM 15897 C CB . SER E . 20 ? -71.967 -66.299 -0.516 0.00 0 E -ATOM 15898 O OG . SER E . 20 ? -71.724 -67.250 -1.543 0.00 0 E -ATOM 15899 N N . ILE E . 21 ? -70.539 -63.916 1.492 0.00 0 E -ATOM 15900 C CA . ILE E . 21 ? -70.862 -62.882 2.482 0.00 0 E -ATOM 15901 C C . ILE E . 21 ? -71.656 -61.785 1.803 0.00 0 E -ATOM 15902 O O . ILE E . 21 ? -71.234 -61.276 0.773 0.00 0 E -ATOM 15903 C CB . ILE E . 21 ? -69.595 -62.241 3.070 0.00 0 E -ATOM 15904 C CG1 . ILE E . 21 ? -68.774 -63.281 3.836 0.00 0 E -ATOM 15905 C CG2 . ILE E . 21 ? -69.962 -61.071 3.966 0.00 0 E -ATOM 15906 C CD1 . ILE E . 21 ? -67.423 -62.784 4.291 0.00 0 E -ATOM 15907 N N . SER E . 22 ? -72.796 -61.408 2.368 -1.09 0 E -ATOM 15908 C CA . SER E . 22 ? -73.659 -60.428 1.705 0.00 0 E -ATOM 15909 C C . SER E . 22 ? -73.573 -59.051 2.347 0.00 0 E -ATOM 15910 O O . SER E . 22 ? -73.025 -58.897 3.440 0.00 0 E -ATOM 15911 C CB . SER E . 22 ? -75.106 -60.919 1.666 0.00 0 E -ATOM 15912 O OG . SER E . 22 ? -75.531 -61.277 2.965 -4.29 0 E -ATOM 15913 N N . CYS E . 23 ? -74.116 -58.063 1.637 0.00 0 E -ATOM 15914 C CA . CYS E . 23 ? -74.148 -56.663 2.049 0.00 0 E -ATOM 15915 C C . CYS E . 23 ? -75.257 -55.996 1.232 0.00 0 E -ATOM 15916 O O . CYS E . 23 ? -75.450 -56.316 0.054 0.00 0 E -ATOM 15917 C CB . CYS E . 23 ? -72.778 -55.977 1.833 0.00 0 E -ATOM 15918 S SG . CYS E . 23 ? -72.743 -54.172 2.064 0.00 0 E -ATOM 15919 N N . ARG E . 24 ? -76.006 -55.095 1.862 0.00 0 E -ATOM 15920 C CA . ARG E . 24 ? -77.136 -54.447 1.203 0.00 0 E -ATOM 15921 C C . ARG E . 24 ? -77.087 -52.943 1.402 0.00 0 E -ATOM 15922 O O . ARG E . 24 ? -76.577 -52.467 2.410 0.00 0 E -ATOM 15923 C CB . ARG E . 24 ? -78.464 -54.982 1.750 0.00 0 E -ATOM 15924 C CG . ARG E . 24 ? -78.840 -56.383 1.299 0.00 0 E -ATOM 15925 C CD . ARG E . 24 ? -80.169 -56.812 1.902 0.00 0 E -ATOM 15926 N NE . ARG E . 24 ? -80.355 -58.264 1.844 -3.28 0 E -ATOM 15927 C CZ . ARG E . 24 ? -81.340 -58.936 2.446 0.00 0 E -ATOM 15928 N NH1 . ARG E . 24 ? -82.258 -58.301 3.170 0.00 0 E -ATOM 15929 N NH2 . ARG E . 24 ? -81.409 -60.258 2.322 0.00 0 E -ATOM 15930 N N . SER E . 25 ? -77.623 -52.200 0.439 0.00 0 E -ATOM 15931 C CA . SER E . 25 ? -77.788 -50.761 0.586 0.00 0 E -ATOM 15932 C C . SER E . 25 ? -79.227 -50.363 0.289 0.00 0 E -ATOM 15933 O O . SER E . 25 ? -79.956 -51.123 -0.340 0.00 0 E -ATOM 15934 C CB . SER E . 25 ? -76.830 -50.014 -0.336 0.00 0 E -ATOM 15935 O OG . SER E . 25 ? -77.161 -50.236 -1.688 0.00 0 E -ATOM 15936 N N . ASN E . 26 ? -79.635 -49.181 0.748 0.00 0 E -ATOM 15937 C CA . ASN E . 26 ? -80.980 -48.657 0.461 0.00 0 E -ATOM 15938 C C . ASN E . 26 ? -81.053 -47.780 -0.795 0.00 0 E -ATOM 15939 O O . ASN E . 26 ? -82.088 -47.727 -1.447 0.00 0 E -ATOM 15940 C CB . ASN E . 26 ? -81.589 -47.939 1.674 0.00 0 E -ATOM 15941 C CG . ASN E . 26 ? -80.614 -46.997 2.358 0.00 0 E -ATOM 15942 O OD1 . ASN E . 26 ? -79.442 -47.327 2.554 0.00 0 E -ATOM 15943 N ND2 . ASN E . 26 ? -81.102 -45.824 2.748 -1.51 0 E -ATOM 15944 N N . LYS E . 27 ? -79.964 -47.082 -1.113 0.00 0 E -ATOM 15945 C CA . LYS E . 27 ? -79.808 -46.450 -2.421 0.00 0 E -ATOM 15946 C C . LYS E . 27 ? -79.094 -47.421 -3.349 0.00 0 E -ATOM 15947 O O . LYS E . 27 ? -78.510 -48.410 -2.891 0.00 0 E -ATOM 15948 C CB . LYS E . 27 ? -78.991 -45.164 -2.315 0.00 0 E -ATOM 15949 C CG . LYS E . 27 ? -79.827 -43.907 -2.176 0.00 0 E -ATOM 15950 C CD . LYS E . 27 ? -79.187 -42.742 -2.914 0.00 0 E -ATOM 15951 C CE . LYS E . 27 ? -80.266 -41.827 -3.470 0.00 0 E -ATOM 15952 N NZ . LYS E . 27 ? -79.808 -41.070 -4.669 0.00 0 E -ATOM 15953 N N . SER E . 28 ? -79.141 -47.143 -4.649 -4.37 0 E -ATOM 15954 C CA . SER E . 28 ? -78.341 -47.891 -5.616 0.00 0 E -ATOM 15955 C C . SER E . 28 ? -76.928 -47.310 -5.676 0.00 0 E -ATOM 15956 O O . SER E . 28 ? -76.739 -46.088 -5.633 -2.14 0 E -ATOM 15957 C CB . SER E . 28 ? -78.984 -47.869 -7.006 0.00 0 E -ATOM 15958 O OG . SER E . 28 ? -78.357 -48.809 -7.867 0.00 0 E -ATOM 15959 N N . LEU E . 29 ? -75.934 -48.183 -5.777 0.00 0 E -ATOM 15960 C CA . LEU E . 29 ? -74.566 -47.710 -5.822 0.00 0 E -ATOM 15961 C C . LEU E . 29 ? -74.054 -47.558 -7.259 0.00 0 E -ATOM 15962 O O . LEU E . 29 ? -72.919 -47.120 -7.480 0.00 0 E -ATOM 15963 C CB . LEU E . 29 ? -73.660 -48.588 -4.944 0.00 0 E -ATOM 15964 C CG . LEU E . 29 ? -74.029 -48.678 -3.447 0.00 0 E -ATOM 15965 C CD1 . LEU E . 29 ? -72.964 -49.417 -2.663 0.00 0 E -ATOM 15966 C CD2 . LEU E . 29 ? -74.268 -47.315 -2.815 0.00 0 E -ATOM 15967 N N . LEU E . 30 ? -74.914 -47.885 -8.225 0.00 0 E -ATOM 15968 C CA . LEU E . 30 ? -74.604 -47.743 -9.651 0.00 0 E -ATOM 15969 C C . LEU E . 30 ? -74.627 -46.286 -10.087 0.00 0 E -ATOM 15970 O O . LEU E . 30 ? -75.682 -45.670 -10.122 0.00 0 E -ATOM 15971 C CB . LEU E . 30 ? -75.600 -48.554 -10.485 0.00 0 E -ATOM 15972 C CG . LEU E . 30 ? -75.456 -48.703 -12.006 0.00 0 E -ATOM 15973 C CD1 . LEU E . 30 ? -75.709 -50.148 -12.401 0.00 0 E -ATOM 15974 C CD2 . LEU E . 30 ? -76.420 -47.782 -12.742 0.00 0 E -ATOM 15975 N N . HIS E . 31 ? -73.461 -45.744 -10.414 0.00 0 E -ATOM 15976 C CA . HIS E . 31 ? -73.343 -44.395 -10.959 0.00 0 E -ATOM 15977 C C . HIS E . 31 ? -73.669 -44.444 -12.415 0.00 0 E -ATOM 15978 O O . HIS E . 31 ? -73.358 -45.429 -13.098 0.00 0 E -ATOM 15979 C CB . HIS E . 31 ? -71.913 -43.895 -10.795 0.00 0 E -ATOM 15980 C CG . HIS E . 31 ? -71.740 -42.416 -11.033 0.00 0 E -ATOM 15981 N ND1 . HIS E . 31 ? -71.255 -41.588 -10.090 0.00 0 E -ATOM 15982 C CD2 . HIS E . 31 ? -71.986 -41.629 -12.160 0.00 0 E -ATOM 15983 C CE1 . HIS E . 31 ? -71.201 -40.332 -10.579 0.00 0 E -ATOM 15984 N NE2 . HIS E . 31 ? -71.652 -40.361 -11.846 -3.70 0 E -ATOM 15985 N N . SER E . 32 ? -74.284 -43.373 -12.911 -0.84 0 E -ATOM 15986 C CA . SER E . 32 ? -74.570 -43.225 -14.339 0.00 0 E -ATOM 15987 C C . SER E . 32 ? -73.374 -43.618 -15.212 0.00 0 E -ATOM 15988 O O . SER E . 32 ? -73.543 -44.006 -16.372 0.00 0 E -ATOM 15989 C CB . SER E . 32 ? -75.011 -41.786 -14.660 0.00 0 E -ATOM 15990 O OG . SER E . 32 ? -73.931 -40.862 -14.576 -2.55 0 E -ATOM 15991 N N . ASN E . 33 ? -72.169 -43.518 -14.652 0.00 0 E -ATOM 15992 C CA . ASN E . 33 ? -70.959 -43.807 -15.411 0.00 0 E -ATOM 15993 C C . ASN E . 33 ? -70.713 -45.307 -15.584 0.00 0 E -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E -ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E -ATOM 15996 C CG . ASN E . 33 ? -69.207 -43.661 -13.545 0.00 0 E -ATOM 15997 O OD1 . ASN E . 33 ? -69.378 -44.851 -13.270 0.00 0 E -ATOM 15998 N ND2 . ASN E . 33 ? -68.546 -42.836 -12.747 -3.28 0 E -ATOM 15999 N N . GLY E . 34 ? -71.653 -46.115 -15.112 0.00 0 E -ATOM 16000 C CA . GLY E . 34 ? -71.576 -47.556 -15.289 0.00 0 E -ATOM 16001 C C . GLY E . 34 ? -70.803 -48.307 -14.222 0.00 0 E -ATOM 16002 O O . GLY E . 34 ? -70.862 -49.535 -14.183 0.00 0 E -ATOM 16003 N N . ASN E . 35 ? -70.068 -47.585 -13.368 0.00 0 E -ATOM 16004 C CA . ASN E . 35 ? -69.427 -48.194 -12.198 0.00 0 E -ATOM 16005 C C . ASN E . 35 ? -70.349 -48.248 -10.983 0.00 0 E -ATOM 16006 O O . ASN E . 35 ? -71.218 -47.388 -10.812 0.00 0 E -ATOM 16007 C CB . ASN E . 35 ? -68.171 -47.437 -11.795 0.00 0 E -ATOM 16008 C CG . ASN E . 35 ? -67.119 -47.438 -12.866 0.00 0 E -ATOM 16009 O OD1 . ASN E . 35 ? -66.231 -48.287 -12.874 0.00 0 E -ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E -ATOM 16011 N N . THR E . 36 ? -70.129 -49.250 -10.133 -2.19 0 E -ATOM 16012 C CA . THR E . 36 ? -70.889 -49.418 -8.896 0.00 0 E -ATOM 16013 C C . THR E . 36 ? -69.948 -49.312 -7.696 0.00 0 E -ATOM 16014 O O . THR E . 36 ? -69.172 -50.235 -7.442 0.00 0 E -ATOM 16015 C CB . THR E . 36 ? -71.593 -50.786 -8.878 0.00 0 E -ATOM 16016 O OG1 . THR E . 36 ? -72.299 -50.975 -10.112 -3.21 0 E -ATOM 16017 C CG2 . THR E . 36 ? -72.560 -50.890 -7.701 0.00 0 E -ATOM 16018 N N . TYR E . 37 ? -70.036 -48.205 -6.953 0.00 0 E -ATOM 16019 C CA . TYR E . 37 ? -69.024 -47.859 -5.936 0.00 0 E -ATOM 16020 C C . TYR E . 37 ? -69.202 -48.544 -4.558 0.00 0 E -ATOM 16021 O O . TYR E . 37 ? -69.406 -47.902 -3.513 0.00 0 E -ATOM 16022 C CB . TYR E . 37 ? -68.851 -46.334 -5.812 0.00 0 E -ATOM 16023 C CG . TYR E . 37 ? -68.392 -45.677 -7.096 0.00 0 E -ATOM 16024 C CD1 . TYR E . 37 ? -67.034 -45.502 -7.356 0.00 0 E -ATOM 16025 C CD2 . TYR E . 37 ? -69.313 -45.244 -8.064 0.00 0 E -ATOM 16026 C CE1 . TYR E . 37 ? -66.598 -44.920 -8.532 0.00 0 E -ATOM 16027 C CE2 . TYR E . 37 ? -68.882 -44.660 -9.244 0.00 0 E -ATOM 16028 C CZ . TYR E . 37 ? -67.520 -44.503 -9.472 0.00 0 E -ATOM 16029 O OH . TYR E . 37 ? -67.057 -43.917 -10.638 0.00 0 E -ATOM 16030 N N . LEU E . 38 ? -69.087 -49.864 -4.578 0.00 0 E -ATOM 16031 C CA . LEU E . 38 ? -69.041 -50.638 -3.371 0.00 0 E -ATOM 16032 C C . LEU E . 38 ? -67.629 -51.168 -3.201 0.00 0 E -ATOM 16033 O O . LEU E . 38 ? -67.041 -51.646 -4.165 0.00 0 E -ATOM 16034 C CB . LEU E . 38 ? -70.019 -51.806 -3.473 0.00 0 E -ATOM 16035 C CG . LEU E . 38 ? -69.952 -52.729 -2.267 0.00 0 E -ATOM 16036 C CD1 . LEU E . 38 ? -70.977 -52.326 -1.228 0.00 0 E -ATOM 16037 C CD2 . LEU E . 38 ? -70.176 -54.147 -2.731 0.00 0 E -ATOM 16038 N N . TYR E . 39 ? -67.090 -51.095 -1.985 0.00 0 E -ATOM 16039 C CA . TYR E . 39 ? -65.758 -51.629 -1.703 0.00 0 E -ATOM 16040 C C . TYR E . 39 ? -65.852 -52.735 -0.660 0.00 0 E -ATOM 16041 O O . TYR E . 39 ? -66.819 -52.785 0.101 0.00 0 E -ATOM 16042 C CB . TYR E . 39 ? -64.796 -50.524 -1.238 0.00 0 E -ATOM 16043 C CG . TYR E . 39 ? -64.310 -49.579 -2.327 0.00 0 E -ATOM 16044 C CD1 . TYR E . 39 ? -62.960 -49.503 -2.678 0.00 0 E -ATOM 16045 C CD2 . TYR E . 39 ? -65.193 -48.740 -2.984 0.00 0 E -ATOM 16046 C CE1 . TYR E . 39 ? -62.518 -48.626 -3.669 0.00 0 E -ATOM 16047 C CE2 . TYR E . 39 ? -64.766 -47.862 -3.970 0.00 0 E -ATOM 16048 C CZ . TYR E . 39 ? -63.433 -47.804 -4.320 0.00 0 E -ATOM 16049 O OH . TYR E . 39 ? -63.060 -46.899 -5.305 0.00 0 E -ATOM 16050 N N . TRP E . 40 ? -64.861 -53.620 -0.629 0.00 0 E -ATOM 16051 C CA . TRP E . 40 ? -64.779 -54.621 0.417 0.00 0 E -ATOM 16052 C C . TRP E . 40 ? -63.459 -54.518 1.088 0.00 0 E -ATOM 16053 O O . TRP E . 40 ? -62.439 -54.317 0.416 0.00 0 E -ATOM 16054 C CB . TRP E . 40 ? -64.931 -56.022 -0.141 0.00 0 E -ATOM 16055 C CG . TRP E . 40 ? -66.347 -56.395 -0.459 0.00 0 E -ATOM 16056 C CD1 . TRP E . 40 ? -67.013 -56.261 -1.680 0.00 0 E -ATOM 16057 C CD2 . TRP E . 40 ? -67.327 -56.974 0.448 0.00 0 E -ATOM 16058 N NE1 . TRP E . 40 ? -68.306 -56.706 -1.589 0.00 0 E -ATOM 16059 C CE2 . TRP E . 40 ? -68.564 -57.146 -0.337 0.00 0 E -ATOM 16060 C CE3 . TRP E . 40 ? -67.316 -57.345 1.784 0.00 0 E -ATOM 16061 C CZ2 . TRP E . 40 ? -69.718 -57.677 0.217 0.00 0 E -ATOM 16062 C CZ3 . TRP E . 40 ? -68.485 -57.880 2.333 0.00 0 E -ATOM 16063 C CH2 . TRP E . 40 ? -69.657 -58.042 1.565 0.00 0 E -ATOM 16064 N N . PHE E . 41 ? -63.470 -54.655 2.419 0.00 0 E -ATOM 16065 C CA . PHE E . 41 ? -62.248 -54.649 3.218 0.00 0 E -ATOM 16066 C C . PHE E . 41 ? -62.268 -55.816 4.189 0.00 0 E -ATOM 16067 O O . PHE E . 41 ? -63.342 -56.254 4.590 0.00 0 E -ATOM 16068 C CB . PHE E . 41 ? -62.122 -53.349 4.013 0.00 0 E -ATOM 16069 C CG . PHE E . 41 ? -62.102 -52.118 3.171 0.00 0 E -ATOM 16070 C CD1 . PHE E . 41 ? -60.900 -51.571 2.759 0.00 0 E -ATOM 16071 C CD2 . PHE E . 41 ? -63.280 -51.495 2.803 0.00 0 E -ATOM 16072 C CE1 . PHE E . 41 ? -60.871 -50.425 1.974 0.00 0 E -ATOM 16073 C CE2 . PHE E . 41 ? -63.261 -50.352 2.016 0.00 0 E -ATOM 16074 C CZ . PHE E . 41 ? -62.052 -49.814 1.601 0.00 0 E -ATOM 16075 N N . LEU E . 42 ? -61.086 -56.302 4.566 0.00 0 E -ATOM 16076 C CA . LEU E . 42 ? -60.941 -57.321 5.606 0.00 0 E -ATOM 16077 C C . LEU E . 42 ? -59.978 -56.872 6.700 0.00 0 E -ATOM 16078 O O . LEU E . 42 ? -58.883 -56.386 6.414 0.00 0 E -ATOM 16079 C CB . LEU E . 42 ? -60.423 -58.630 5.008 0.00 0 E -ATOM 16080 C CG . LEU E . 42 ? -59.571 -59.548 5.907 0.00 0 E -ATOM 16081 C CD1 . LEU E . 42 ? -60.432 -60.472 6.750 0.00 0 E -ATOM 16082 C CD2 . LEU E . 42 ? -58.578 -60.345 5.081 0.00 0 E -ATOM 16083 N N . GLN E . 43 ? -60.366 -57.073 7.955 0.00 0 E -ATOM 16084 C CA . GLN E . 43 ? -59.501 -56.700 9.071 0.00 0 E -ATOM 16085 C C . GLN E . 43 ? -59.111 -57.915 9.870 0.00 0 E -ATOM 16086 O O . GLN E . 43 ? -59.950 -58.560 10.480 -1.07 0 E -ATOM 16087 C CB . GLN E . 43 ? -60.191 -55.686 9.975 0.00 0 E -ATOM 16088 C CG . GLN E . 43 ? -59.275 -55.089 11.028 0.00 0 E -ATOM 16089 C CD . GLN E . 43 ? -59.940 -53.975 11.810 0.00 0 E -ATOM 16090 O OE1 . GLN E . 43 ? -61.165 -53.972 11.991 0.00 0 E -ATOM 16091 N NE2 . GLN E . 43 ? -59.138 -53.011 12.269 0.00 0 E -ATOM 16092 N N . ARG E . 44 ? -57.835 -58.245 9.860 0.00 0 E -ATOM 16093 C CA . ARG E . 44 ? -57.393 -59.380 10.637 0.00 0 E -ATOM 16094 C C . ARG E . 44 ? -57.236 -58.937 12.099 0.00 0 E -ATOM 16095 O O . ARG E . 44 ? -56.983 -57.757 12.357 0.00 0 E -ATOM 16096 C CB . ARG E . 44 ? -56.101 -59.955 10.049 0.00 0 E -ATOM 16097 C CG . ARG E . 44 ? -56.258 -60.465 8.620 0.00 0 E -ATOM 16098 C CD . ARG E . 44 ? -55.019 -61.210 8.142 0.00 0 E -ATOM 16099 N NE . ARG E . 44 ? -55.229 -61.813 6.830 -3.28 0 E -ATOM 16100 C CZ . ARG E . 44 ? -54.942 -61.227 5.667 0.00 0 E -ATOM 16101 N NH1 . ARG E . 44 ? -54.409 -60.007 5.641 -0.84 0 E -ATOM 16102 N NH2 . ARG E . 44 ? -55.184 -61.861 4.523 0.00 0 E -ATOM 16103 N N . PRO E . 45 ? -57.417 -59.867 13.063 0.00 0 E -ATOM 16104 C CA . PRO E . 45 ? -57.215 -59.503 14.466 0.00 0 E -ATOM 16105 C C . PRO E . 45 ? -55.887 -58.772 14.675 0.00 0 E -ATOM 16106 O O . PRO E . 45 ? -54.838 -59.291 14.282 -1.62 0 E -ATOM 16107 C CB . PRO E . 45 ? -57.199 -60.859 15.171 0.00 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16109 C CD . PRO E . 45 ? -57.864 -61.270 12.930 0.00 0 E -ATOM 16110 N N . GLY E . 46 ? -55.959 -57.564 15.245 -3.03 0 E -ATOM 16111 C CA . GLY E . 46 ? -54.778 -56.762 15.587 0.00 0 E -ATOM 16112 C C . GLY E . 46 ? -54.171 -55.907 14.482 0.00 0 E -ATOM 16113 O O . GLY E . 46 ? -53.167 -55.227 14.702 0.00 0 E -ATOM 16114 N N . GLN E . 47 ? -54.779 -55.935 13.297 0.00 0 E -ATOM 16115 C CA . GLN E . 47 ? -54.249 -55.243 12.124 0.00 0 E -ATOM 16116 C C . GLN E . 47 ? -55.224 -54.193 11.632 0.00 0 E -ATOM 16117 O O . GLN E . 47 ? -56.397 -54.236 11.969 0.00 0 E -ATOM 16118 C CB . GLN E . 47 ? -53.985 -56.244 11.002 0.00 0 E -ATOM 16119 C CG . GLN E . 47 ? -52.788 -57.142 11.244 0.00 0 E -ATOM 16120 C CD . GLN E . 47 ? -52.504 -58.068 10.079 0.00 0 E -ATOM 16121 O OE1 . GLN E . 47 ? -53.203 -58.050 9.065 0.00 0 E -ATOM 16122 N NE2 . GLN E . 47 ? -51.467 -58.882 10.216 0.00 0 E -ATOM 16123 N N . SER E . 48 ? -54.741 -53.249 10.830 -1.09 0 E -ATOM 16124 C CA . SER E . 48 ? -55.626 -52.266 10.213 0.00 0 E -ATOM 16125 C C . SER E . 48 ? -56.316 -52.914 9.013 0.00 0 E -ATOM 16126 O O . SER E . 48 ? -55.800 -53.884 8.467 -1.07 0 E -ATOM 16127 C CB . SER E . 48 ? -54.829 -51.062 9.750 0.00 0 E -ATOM 16128 O OG . SER E . 48 ? -54.323 -51.304 8.455 -6.43 0 E -ATOM 16129 N N . PRO E . 49 ? -57.483 -52.389 8.598 0.00 0 E -ATOM 16130 C CA . PRO E . 49 ? -58.179 -52.899 7.415 0.00 0 E -ATOM 16131 C C . PRO E . 49 ? -57.295 -53.051 6.176 0.00 0 E -ATOM 16132 O O . PRO E . 49 ? -56.267 -52.382 6.075 -2.14 0 E -ATOM 16133 C CB . PRO E . 49 ? -59.242 -51.825 7.169 0.00 0 E -ATOM 16134 C CG . PRO E . 49 ? -59.604 -51.384 8.543 0.00 0 E -ATOM 16135 C CD . PRO E . 49 ? -58.296 -51.377 9.300 0.00 0 E -ATOM 16136 N N . ARG E . 50 ? -57.699 -53.938 5.264 0.00 0 E -ATOM 16137 C CA . ARG E . 50 ? -57.080 -54.079 3.937 0.00 0 E -ATOM 16138 C C . ARG E . 50 ? -58.110 -54.000 2.821 0.00 0 E -ATOM 16139 O O . ARG E . 50 ? -59.238 -54.478 2.969 0.00 0 E -ATOM 16140 C CB . ARG E . 50 ? -56.325 -55.392 3.822 0.00 0 E -ATOM 16141 C CG . ARG E . 50 ? -55.018 -55.386 4.590 0.00 0 E -ATOM 16142 C CD . ARG E . 50 ? -54.063 -56.482 4.132 0.00 0 E -ATOM 16143 N NE . ARG E . 50 ? -53.290 -56.986 5.268 -1.09 0 E -ATOM 16144 C CZ . ARG E . 50 ? -52.128 -56.487 5.683 0.00 0 E -ATOM 16145 N NH1 . ARG E . 50 ? -51.557 -55.469 5.049 0.00 0 E -ATOM 16146 N NH2 . ARG E . 50 ? -51.528 -57.025 6.735 0.00 0 E -ATOM 16147 N N . LEU E . 51 ? -57.730 -53.402 1.695 -1.09 0 E -ATOM 16148 C CA . LEU E . 51 ? -58.622 -53.378 0.530 0.00 0 E -ATOM 16149 C C . LEU E . 51 ? -58.688 -54.760 -0.105 0.00 0 E -ATOM 16150 O O . LEU E . 51 ? -57.658 -55.393 -0.359 -2.14 0 E -ATOM 16151 C CB . LEU E . 51 ? -58.165 -52.339 -0.494 0.00 0 E -ATOM 16152 C CG . LEU E . 51 ? -59.012 -52.157 -1.750 0.00 0 E -ATOM 16153 C CD1 . LEU E . 51 ? -60.437 -51.770 -1.399 0.00 0 E -ATOM 16154 C CD2 . LEU E . 51 ? -58.387 -51.126 -2.681 0.00 0 E -ATOM 16155 N N . LEU E . 52 ? -59.901 -55.243 -0.328 0.00 0 E -ATOM 16156 C CA . LEU E . 52 ? -60.079 -56.497 -1.044 0.00 0 E -ATOM 16157 C C . LEU E . 52 ? -60.620 -56.250 -2.435 0.00 0 E -ATOM 16158 O O . LEU E . 52 ? -59.973 -56.584 -3.422 0.00 0 E -ATOM 16159 C CB . LEU E . 52 ? -61.007 -57.453 -0.289 0.00 0 E -ATOM 16160 C CG . LEU E . 52 ? -60.378 -58.241 0.863 0.00 0 E -ATOM 16161 C CD1 . LEU E . 52 ? -61.360 -59.287 1.355 0.00 0 E -ATOM 16162 C CD2 . LEU E . 52 ? -59.070 -58.892 0.453 0.00 0 E -ATOM 16163 N N . ILE E . 53 ? -61.815 -55.676 -2.499 0.00 0 E -ATOM 16164 C CA . ILE E . 53 ? -62.544 -55.525 -3.748 0.00 0 E -ATOM 16165 C C . ILE E . 53 ? -62.836 -54.057 -3.973 0.00 0 E -ATOM 16166 O O . ILE E . 53 ? -63.281 -53.374 -3.060 0.00 0 E -ATOM 16167 C CB . ILE E . 53 ? -63.857 -56.352 -3.740 0.00 0 E -ATOM 16168 C CG1 . ILE E . 53 ? -63.615 -57.787 -4.209 0.00 0 E -ATOM 16169 C CG2 . ILE E . 53 ? -64.871 -55.768 -4.699 0.00 0 E -ATOM 16170 C CD1 . ILE E . 53 ? -62.630 -58.571 -3.378 0.00 0 E -ATOM 16171 N N . PHE E . 54 ? -62.566 -53.568 -5.181 0.00 0 E -ATOM 16172 C CA . PHE E . 54 ? -62.878 -52.179 -5.506 0.00 0 E -ATOM 16173 C C . PHE E . 54 ? -63.891 -52.036 -6.629 0.00 0 E -ATOM 16174 O O . PHE E . 54 ? -63.898 -52.820 -7.585 0.00 0 E -ATOM 16175 C CB . PHE E . 54 ? -61.615 -51.359 -5.759 0.00 0 E -ATOM 16176 C CG . PHE E . 54 ? -60.921 -51.662 -7.046 0.00 0 E -ATOM 16177 C CD1 . PHE E . 54 ? -61.140 -50.868 -8.167 0.00 0 E -ATOM 16178 C CD2 . PHE E . 54 ? -59.996 -52.701 -7.128 0.00 0 E -ATOM 16179 C CE1 . PHE E . 54 ? -60.469 -51.116 -9.351 0.00 0 E -ATOM 16180 C CE2 . PHE E . 54 ? -59.326 -52.960 -8.317 0.00 0 E -ATOM 16181 C CZ . PHE E . 54 ? -59.567 -52.163 -9.427 0.00 0 E -ATOM 16182 N N . ARG E . 55 ? -64.752 -51.029 -6.488 0.00 0 E -ATOM 16183 C CA . ARG E . 55 ? -65.895 -50.813 -7.385 0.00 0 E -ATOM 16184 C C . ARG E . 55 ? -66.647 -52.121 -7.701 0.00 0 E -ATOM 16185 O O . ARG E . 55 ? -66.753 -52.524 -8.855 -1.48 0 E -ATOM 16186 C CB . ARG E . 55 ? -65.467 -50.069 -8.659 0.00 0 E -ATOM 16187 C CG . ARG E . 55 ? -64.779 -48.730 -8.411 0.00 0 E -ATOM 16188 C CD . ARG E . 55 ? -64.661 -47.866 -9.666 0.00 0 E -ATOM 16189 N NE . ARG E . 55 ? -63.924 -48.531 -10.744 0.00 0 E -ATOM 16190 C CZ . ARG E . 55 ? -62.600 -48.520 -10.889 0.00 0 E -ATOM 16191 N NH1 . ARG E . 55 ? -61.820 -47.871 -10.038 0.00 0 E -ATOM 16192 N NH2 . ARG E . 55 ? -62.053 -49.165 -11.900 0.00 0 E -ATOM 16193 N N . MET E . 56 ? -67.139 -52.777 -6.650 0.00 0 E -ATOM 16194 C CA . MET E . 56 ? -67.989 -53.985 -6.725 0.00 0 E -ATOM 16195 C C . MET E . 56 ? -67.317 -55.309 -7.097 0.00 0 E -ATOM 16196 O O . MET E . 56 ? -67.423 -56.276 -6.333 0.00 0 E -ATOM 16197 C CB . MET E . 56 ? -69.237 -53.769 -7.588 0.00 0 E -ATOM 16198 C CG . MET E . 56 ? -70.167 -54.975 -7.619 0.00 0 E -ATOM 16199 S SD . MET E . 56 ? -71.800 -54.648 -8.327 0.00 0 E -ATOM 16200 C CE . MET E . 56 ? -71.447 -54.423 -10.070 0.00 0 E -ATOM 16201 N N . SER E . 57 ? -66.649 -55.363 -8.252 0.00 0 E -ATOM 16202 C CA . SER E . 57 ? -66.179 -56.645 -8.803 0.00 0 E -ATOM 16203 C C . SER E . 57 ? -64.656 -56.796 -8.969 0.00 0 E -ATOM 16204 O O . SER E . 57 ? -64.152 -57.912 -9.143 -1.88 0 E -ATOM 16205 C CB . SER E . 57 ? -66.880 -56.935 -10.130 0.00 0 E -ATOM 16206 O OG . SER E . 57 ? -66.118 -56.443 -11.218 -1.21 0 E -ATOM 16207 N N . ASN E . 58 ? -63.935 -55.681 -8.897 0.00 0 E -ATOM 16208 C CA . ASN E . 58 ? -62.497 -55.661 -9.158 0.00 0 E -ATOM 16209 C C . ASN E . 58 ? -61.623 -55.955 -7.923 0.00 0 E -ATOM 16210 O O . ASN E . 58 ? -62.006 -55.651 -6.782 0.00 0 E -ATOM 16211 C CB . ASN E . 58 ? -62.142 -54.340 -9.827 0.00 0 E -ATOM 16212 C CG . ASN E . 58 ? -63.059 -54.036 -11.002 0.00 0 E -ATOM 16213 O OD1 . ASN E . 58 ? -63.074 -54.772 -11.992 -2.14 0 E -ATOM 16214 N ND2 . ASN E . 58 ? -63.848 -52.973 -10.892 -6.56 0 E -ATOM 16215 N N . LEU E . 59 ? -60.456 -56.558 -8.161 0.00 0 E -ATOM 16216 C CA . LEU E . 59 ? -59.570 -57.019 -7.089 0.00 0 E -ATOM 16217 C C . LEU E . 59 ? -58.356 -56.128 -6.790 0.00 0 E -ATOM 16218 O O . LEU E . 59 ? -57.669 -55.643 -7.697 0.00 0 E -ATOM 16219 C CB . LEU E . 59 ? -59.076 -58.423 -7.398 0.00 0 E -ATOM 16220 C CG . LEU E . 59 ? -59.857 -59.578 -6.803 0.00 0 E -ATOM 16221 C CD1 . LEU E . 59 ? -60.945 -60.010 -7.766 0.00 0 E -ATOM 16222 C CD2 . LEU E . 59 ? -58.900 -60.725 -6.509 0.00 0 E -ATOM 16223 N N . ALA E . 60 ? -58.083 -55.941 -5.505 0.00 0 E -ATOM 16224 C CA . ALA E . 60 ? -56.947 -55.145 -5.068 0.00 0 E -ATOM 16225 C C . ALA E . 60 ? -55.669 -55.965 -5.182 0.00 0 E -ATOM 16226 O O . ALA E . 60 ? -55.730 -57.188 -5.292 -1.07 0 E -ATOM 16227 C CB . ALA E . 60 ? -57.157 -54.666 -3.644 0.00 0 E -ATOM 16228 N N . SER E . 61 ? -54.522 -55.290 -5.150 -1.09 0 E -ATOM 16229 C CA . SER E . 61 ? -53.232 -55.944 -5.325 0.00 0 E -ATOM 16230 C C . SER E . 61 ? -52.935 -56.919 -4.212 0.00 0 E -ATOM 16231 O O . SER E . 61 ? -53.300 -56.689 -3.056 0.00 0 E -ATOM 16232 C CB . SER E . 61 ? -52.115 -54.916 -5.390 0.00 0 E -ATOM 16233 O OG . SER E . 61 ? -52.462 -53.886 -6.288 -0.81 0 E -ATOM 16234 N N . GLY E . 62 ? -52.269 -58.010 -4.576 -0.42 0 E -ATOM 16235 C CA . GLY E . 62 ? -51.835 -59.015 -3.622 0.00 0 E -ATOM 16236 C C . GLY E . 62 ? -52.943 -59.947 -3.198 0.00 0 E -ATOM 16237 O O . GLY E . 62 ? -52.693 -60.921 -2.501 0.00 0 E -ATOM 16238 N N . VAL E . 63 ? -54.168 -59.666 -3.626 0.00 0 E -ATOM 16239 C CA . VAL E . 63 ? -55.320 -60.432 -3.172 0.00 0 E -ATOM 16240 C C . VAL E . 63 ? -55.556 -61.666 -4.052 0.00 0 E -ATOM 16241 O O . VAL E . 63 ? -55.805 -61.539 -5.255 -2.95 0 E -ATOM 16242 C CB . VAL E . 63 ? -56.578 -59.545 -3.100 0.00 0 E -ATOM 16243 C CG1 . VAL E . 63 ? -57.800 -60.349 -2.686 0.00 0 E -ATOM 16244 C CG2 . VAL E . 63 ? -56.342 -58.388 -2.146 0.00 0 E -ATOM 16245 N N . PRO E . 64 ? -55.486 -62.866 -3.446 0.00 0 E -ATOM 16246 C CA . PRO E . 64 ? -55.640 -64.139 -4.148 0.00 0 E -ATOM 16247 C C . PRO E . 64 ? -56.910 -64.181 -4.975 0.00 0 E -ATOM 16248 O O . PRO E . 64 ? -57.894 -63.542 -4.619 0.00 0 E -ATOM 16249 C CB . PRO E . 64 ? -55.762 -65.154 -3.012 0.00 0 E -ATOM 16250 C CG . PRO E . 64 ? -55.122 -64.511 -1.832 0.00 0 E -ATOM 16251 C CD . PRO E . 64 ? -55.355 -63.047 -1.988 0.00 0 E -ATOM 16252 N N . ASP E . 65 ? -56.884 -64.956 -6.054 -3.03 0 E -ATOM 16253 C CA . ASP E . 65 ? -58.006 -65.069 -6.994 0.00 0 E -ATOM 16254 C C . ASP E . 65 ? -59.276 -65.729 -6.409 0.00 0 E -ATOM 16255 O O . ASP E . 65 ? -60.340 -65.701 -7.032 -1.21 0 E -ATOM 16256 C CB . ASP E . 65 ? -57.543 -65.817 -8.251 0.00 0 E -ATOM 16257 C CG . ASP E . 65 ? -58.451 -65.570 -9.449 0.00 0 E -ATOM 16258 O OD1 . ASP E . 65 ? -58.995 -64.444 -9.569 -4.43 0 E -ATOM 16259 O OD2 . ASP E . 65 ? -58.620 -66.502 -10.271 0.00 0 E -ATOM 16260 N N . ARG E . 66 ? -59.153 -66.313 -5.215 -1.09 0 E -ATOM 16261 C CA . ARG E . 66 ? -60.271 -66.932 -4.483 0.00 0 E -ATOM 16262 C C . ARG E . 66 ? -61.414 -65.959 -4.137 0.00 0 E -ATOM 16263 O O . ARG E . 66 ? -62.589 -66.361 -4.024 -1.07 0 E -ATOM 16264 C CB . ARG E . 66 ? -59.746 -67.561 -3.196 0.00 0 E -ATOM 16265 C CG . ARG E . 66 ? -58.604 -68.527 -3.430 0.00 0 E -ATOM 16266 C CD . ARG E . 66 ? -58.174 -69.218 -2.154 0.00 0 E -ATOM 16267 N NE . ARG E . 66 ? -57.173 -68.451 -1.423 0.00 0 E -ATOM 16268 C CZ . ARG E . 66 ? -57.411 -67.790 -0.293 0.00 0 E -ATOM 16269 N NH1 . ARG E . 66 ? -58.624 -67.796 0.245 0.00 0 E -ATOM 16270 N NH2 . ARG E . 66 ? -56.431 -67.132 0.308 -1.09 0 E -ATOM 16271 N N . PHE E . 67 ? -61.056 -64.687 -3.966 0.00 0 E -ATOM 16272 C CA . PHE E . 67 ? -62.011 -63.637 -3.652 0.00 0 E -ATOM 16273 C C . PHE E . 67 ? -62.659 -63.100 -4.918 0.00 0 E -ATOM 16274 O O . PHE E . 67 ? -61.978 -62.879 -5.920 0.00 0 E -ATOM 16275 C CB . PHE E . 67 ? -61.315 -62.502 -2.901 0.00 0 E -ATOM 16276 C CG . PHE E . 67 ? -60.756 -62.911 -1.571 0.00 0 E -ATOM 16277 C CD1 . PHE E . 67 ? -61.421 -62.582 -0.398 0.00 0 E -ATOM 16278 C CD2 . PHE E . 67 ? -59.567 -63.632 -1.488 0.00 0 E -ATOM 16279 C CE1 . PHE E . 67 ? -60.913 -62.955 0.835 0.00 0 E -ATOM 16280 C CE2 . PHE E . 67 ? -59.052 -64.009 -0.259 0.00 0 E -ATOM 16281 C CZ . PHE E . 67 ? -59.725 -63.670 0.907 0.00 0 E -ATOM 16282 N N . SER E . 68 ? -63.970 -62.884 -4.875 0.00 0 E -ATOM 16283 C CA . SER E . 68 ? -64.675 -62.257 -5.990 0.00 0 E -ATOM 16284 C C . SER E . 68 ? -65.905 -61.515 -5.493 0.00 0 E -ATOM 16285 O O . SER E . 68 ? -66.414 -61.817 -4.422 0.00 0 E -ATOM 16286 C CB . SER E . 68 ? -65.076 -63.306 -7.033 0.00 0 E -ATOM 16287 O OG . SER E . 68 ? -66.053 -64.207 -6.533 -4.02 0 E -ATOM 16288 N N . GLY E . 69 ? -66.402 -60.568 -6.277 -1.09 0 E -ATOM 16289 C CA . GLY E . 69 ? -67.532 -59.768 -5.844 0.00 0 E -ATOM 16290 C C . GLY E . 69 ? -68.580 -59.532 -6.899 0.00 0 E -ATOM 16291 O O . GLY E . 69 ? -68.310 -58.911 -7.914 -2.14 0 E -ATOM 16292 N N . SER E . 70 ? -69.782 -60.032 -6.655 0.00 0 E -ATOM 16293 C CA . SER E . 70 ? -70.908 -59.786 -7.539 0.00 0 E -ATOM 16294 C C . SER E . 70 ? -71.703 -58.651 -6.928 0.00 0 E -ATOM 16295 O O . SER E . 70 ? -71.258 -58.026 -5.956 0.00 0 E -ATOM 16296 C CB . SER E . 70 ? -71.788 -61.030 -7.649 0.00 0 E -ATOM 16297 O OG . SER E . 70 ? -71.048 -62.200 -7.341 0.00 0 E -ATOM 16298 N N . GLY E . 71 ? -72.880 -58.388 -7.486 -0.42 0 E -ATOM 16299 C CA . GLY E . 71 ? -73.756 -57.377 -6.927 0.00 0 E -ATOM 16300 C C . GLY E . 71 ? -74.726 -56.790 -7.923 0.00 0 E -ATOM 16301 O O . GLY E . 71 ? -74.368 -56.526 -9.075 0.00 0 E -ATOM 16302 N N . SER E . 72 ? -75.960 -56.589 -7.464 0.00 0 E -ATOM 16303 C CA . SER E . 72 ? -76.983 -55.863 -8.206 0.00 0 E -ATOM 16304 C C . SER E . 72 ? -76.694 -54.359 -8.146 0.00 0 E -ATOM 16305 O O . SER E . 72 ? -75.540 -53.924 -8.229 -1.07 0 E -ATOM 16306 C CB . SER E . 72 ? -78.358 -56.144 -7.593 0.00 0 E -ATOM 16307 O OG . SER E . 72 ? -78.495 -57.505 -7.227 0.00 0 E -ATOM 16308 N N . GLY E . 73 ? -77.750 -53.565 -8.009 0.00 0 E -ATOM 16309 C CA . GLY E . 73 ? -77.600 -52.145 -7.725 0.00 0 E -ATOM 16310 C C . GLY E . 73 ? -77.497 -51.941 -6.227 0.00 0 E -ATOM 16311 O O . GLY E . 73 ? -76.956 -50.930 -5.765 0.00 0 E -ATOM 16312 N N . THR E . 74 ? -78.008 -52.919 -5.473 0.00 0 E -ATOM 16313 C CA . THR E . 74 ? -78.200 -52.781 -4.028 0.00 0 E -ATOM 16314 C C . THR E . 74 ? -77.885 -54.039 -3.222 0.00 0 E -ATOM 16315 O O . THR E . 74 ? -77.570 -53.952 -2.030 -1.07 0 E -ATOM 16316 C CB . THR E . 74 ? -79.630 -52.344 -3.691 0.00 0 E -ATOM 16317 O OG1 . THR E . 74 ? -80.548 -53.313 -4.197 0.00 0 E -ATOM 16318 C CG2 . THR E . 74 ? -79.944 -50.982 -4.302 0.00 0 E -ATOM 16319 N N . ALA E . 75 ? -77.984 -55.207 -3.853 0.00 0 E -ATOM 16320 C CA . ALA E . 75 ? -77.579 -56.446 -3.193 0.00 0 E -ATOM 16321 C C . ALA E . 75 ? -76.200 -56.863 -3.679 0.00 0 E -ATOM 16322 O O . ALA E . 75 ? -76.001 -57.113 -4.867 -1.07 0 E -ATOM 16323 C CB . ALA E . 75 ? -78.590 -57.555 -3.428 0.00 0 E -ATOM 16324 N N . PHE E . 76 ? -75.252 -56.929 -2.750 0.00 0 E -ATOM 16325 C CA . PHE E . 76 ? -73.876 -57.254 -3.078 0.00 0 E -ATOM 16326 C C . PHE E . 76 ? -73.449 -58.461 -2.292 0.00 0 E -ATOM 16327 O O . PHE E . 76 ? -74.073 -58.811 -1.291 -2.14 0 E -ATOM 16328 C CB . PHE E . 76 ? -72.969 -56.075 -2.757 0.00 0 E -ATOM 16329 C CG . PHE E . 76 ? -73.536 -54.755 -3.181 0.00 0 E -ATOM 16330 C CD1 . PHE E . 76 ? -73.525 -54.376 -4.515 0.00 0 E -ATOM 16331 C CD2 . PHE E . 76 ? -74.101 -53.899 -2.252 0.00 0 E -ATOM 16332 C CE1 . PHE E . 76 ? -74.057 -53.158 -4.915 0.00 0 E -ATOM 16333 C CE2 . PHE E . 76 ? -74.634 -52.682 -2.645 0.00 0 E -ATOM 16334 C CZ . PHE E . 76 ? -74.609 -52.308 -3.978 0.00 0 E -ATOM 16335 N N . THR E . 77 ? -72.384 -59.103 -2.759 0.00 0 E -ATOM 16336 C CA . THR E . 77 ? -71.883 -60.324 -2.133 0.00 0 E -ATOM 16337 C C . THR E . 77 ? -70.406 -60.607 -2.455 0.00 0 E -ATOM 16338 O O . THR E . 77 ? -69.974 -60.505 -3.599 0.00 0 E -ATOM 16339 C CB . THR E . 77 ? -72.797 -61.552 -2.440 0.00 0 E -ATOM 16340 O OG1 . THR E . 77 ? -72.074 -62.770 -2.215 -2.14 0 E -ATOM 16341 C CG2 . THR E . 77 ? -73.348 -61.527 -3.876 0.00 0 E -ATOM 16342 N N . LEU E . 78 ? -69.640 -60.941 -1.425 0.00 0 E -ATOM 16343 C CA . LEU E . 78 ? -68.251 -61.334 -1.579 0.00 0 E -ATOM 16344 C C . LEU E . 78 ? -68.168 -62.845 -1.512 0.00 0 E -ATOM 16345 O O . LEU E . 78 ? -68.576 -63.446 -0.519 0.00 0 E -ATOM 16346 C CB . LEU E . 78 ? -67.392 -60.732 -0.464 0.00 0 E -ATOM 16347 C CG . LEU E . 78 ? -65.902 -61.098 -0.436 0.00 0 E -ATOM 16348 C CD1 . LEU E . 78 ? -65.179 -60.396 -1.570 0.00 0 E -ATOM 16349 C CD2 . LEU E . 78 ? -65.250 -60.733 0.888 0.00 0 E -ATOM 16350 N N . ARG E . 79 ? -67.657 -63.472 -2.568 0.00 0 E -ATOM 16351 C CA . ARG E . 79 ? -67.408 -64.899 -2.499 0.00 0 E -ATOM 16352 C C . ARG E . 79 ? -65.921 -65.159 -2.326 0.00 0 E -ATOM 16353 O O . ARG E . 79 ? -65.095 -64.638 -3.080 0.00 0 E -ATOM 16354 C CB . ARG E . 79 ? -67.990 -65.651 -3.700 0.00 0 E -ATOM 16355 C CG . ARG E . 79 ? -67.949 -67.162 -3.505 0.00 0 E -ATOM 16356 C CD . ARG E . 79 ? -68.945 -67.907 -4.379 0.00 0 E -ATOM 16357 N NE . ARG E . 79 ? -68.444 -68.163 -5.732 -1.68 0 E -ATOM 16358 C CZ . ARG E . 79 ? -67.708 -69.217 -6.087 0.00 0 E -ATOM 16359 N NH1 . ARG E . 79 ? -67.354 -70.137 -5.194 0.00 0 E -ATOM 16360 N NH2 . ARG E . 79 ? -67.317 -69.349 -7.349 0.00 0 E -ATOM 16361 N N . ILE E . 80 ? -65.602 -65.943 -1.299 0.00 0 E -ATOM 16362 C CA . ILE E . 80 ? -64.248 -66.415 -1.031 0.00 0 E -ATOM 16363 C C . ILE E . 80 ? -64.235 -67.903 -1.330 0.00 0 E -ATOM 16364 O O . ILE E . 80 ? -65.169 -68.611 -0.945 0.00 0 E -ATOM 16365 C CB . ILE E . 80 ? -63.862 -66.223 0.455 0.00 0 E -ATOM 16366 C CG1 . ILE E . 80 ? -63.897 -64.744 0.848 0.00 0 E -ATOM 16367 C CG2 . ILE E . 80 ? -62.505 -66.852 0.768 0.00 0 E -ATOM 16368 C CD1 . ILE E . 80 ? -63.788 -64.506 2.339 0.00 0 E -ATOM 16369 N N . SER E . 81 ? -63.187 -68.378 -2.005 0.00 0 E -ATOM 16370 C CA . SER E . 81 ? -63.065 -69.809 -2.320 0.00 0 E -ATOM 16371 C C . SER E . 81 ? -62.303 -70.601 -1.253 0.00 0 E -ATOM 16372 O O . SER E . 81 ? -62.739 -70.643 -0.111 0.00 0 E -ATOM 16373 C CB . SER E . 81 ? -62.519 -70.035 -3.733 0.00 0 E -ATOM 16374 O OG . SER E . 81 ? -63.479 -69.621 -4.694 0.00 0 E -ATOM 16375 N N . ARG E . 82 ? -61.188 -71.230 -1.604 0.00 0 E -ATOM 16376 C CA . ARG E . 82 ? -60.568 -72.203 -0.691 0.00 0 E -ATOM 16377 C C . ARG E . 82 ? -60.094 -71.559 0.622 0.00 0 E -ATOM 16378 O O . ARG E . 82 ? -58.954 -71.096 0.721 0.00 0 E -ATOM 16379 C CB . ARG E . 82 ? -59.441 -72.983 -1.392 0.00 0 E -ATOM 16380 C CG . ARG E . 82 ? -59.916 -74.101 -2.311 0.00 0 E -ATOM 16381 C CD . ARG E . 82 ? -58.774 -74.654 -3.154 0.00 0 E -ATOM 16382 N NE . ARG E . 82 ? -58.897 -76.102 -3.359 -1.93 0 E -ATOM 16383 C CZ . ARG E . 82 ? -58.067 -76.855 -4.088 0.00 0 E -ATOM 16384 N NH1 . ARG E . 82 ? -57.024 -76.313 -4.715 0.00 0 E -ATOM 16385 N NH2 . ARG E . 82 ? -58.284 -78.163 -4.195 0.00 0 E -ATOM 16386 N N . VAL E . 83 ? -60.976 -71.546 1.623 0.00 0 E -ATOM 16387 C CA . VAL E . 83 ? -60.771 -70.745 2.837 0.00 0 E -ATOM 16388 C C . VAL E . 83 ? -59.601 -71.204 3.697 0.00 0 E -ATOM 16389 O O . VAL E . 83 ? -59.510 -72.372 4.061 -0.40 0 E -ATOM 16390 C CB . VAL E . 83 ? -62.059 -70.609 3.682 0.00 0 E -ATOM 16391 C CG1 . VAL E . 83 ? -61.742 -70.153 5.093 0.00 0 E -ATOM 16392 C CG2 . VAL E . 83 ? -63.010 -69.613 3.040 0.00 0 E -ATOM 16393 N N . GLU E . 84 ? -58.712 -70.265 4.008 0.00 0 E -ATOM 16394 C CA . GLU E . 84 ? -57.501 -70.529 4.781 0.00 0 E -ATOM 16395 C C . GLU E . 84 ? -57.545 -69.860 6.146 0.00 0 E -ATOM 16396 O O . GLU E . 84 ? -58.448 -69.068 6.438 0.00 0 E -ATOM 16397 C CB . GLU E . 84 ? -56.283 -70.012 4.018 0.00 0 E -ATOM 16398 C CG . GLU E . 84 ? -55.996 -70.784 2.749 0.00 0 E -ATOM 16399 C CD . GLU E . 84 ? -55.198 -69.987 1.743 0.00 0 E -ATOM 16400 O OE1 . GLU E . 84 ? -54.070 -69.552 2.070 0.00 0 E -ATOM 16401 O OE2 . GLU E . 84 ? -55.700 -69.814 0.615 -1.48 0 E -ATOM 16402 N N . ALA E . 85 ? -56.549 -70.168 6.972 -1.93 0 E -ATOM 16403 C CA . ALA E . 85 ? -56.370 -69.511 8.262 0.00 0 E -ATOM 16404 C C . ALA E . 85 ? -56.117 -67.999 8.110 0.00 0 E -ATOM 16405 O O . ALA E . 85 ? -56.342 -67.233 9.047 0.00 0 E -ATOM 16406 C CB . ALA E . 85 ? -55.239 -70.179 9.031 0.00 0 E -ATOM 16407 N N . ALA E . 86 ? -55.659 -67.591 6.923 -1.09 0 E -ATOM 16408 C CA . ALA E . 86 ? -55.374 -66.188 6.593 0.00 0 E -ATOM 16409 C C . ALA E . 86 ? -56.634 -65.362 6.336 0.00 0 E -ATOM 16410 O O . ALA E . 86 ? -56.614 -64.139 6.480 0.00 0 E -ATOM 16411 C CB . ALA E . 86 ? -54.451 -66.100 5.389 0.00 0 E -ATOM 16412 N N . ASP E . 87 ? -57.728 -66.021 5.958 0.00 0 E -ATOM 16413 C CA . ASP E . 87 ? -58.959 -65.305 5.598 0.00 0 E -ATOM 16414 C C . ASP E . 87 ? -59.811 -64.941 6.823 0.00 0 E -ATOM 16415 O O . ASP E . 87 ? -60.802 -64.207 6.711 0.00 0 E -ATOM 16416 C CB . ASP E . 87 ? -59.781 -66.112 4.579 0.00 0 E -ATOM 16417 C CG . ASP E . 87 ? -58.931 -66.701 3.453 0.00 0 E -ATOM 16418 O OD1 . ASP E . 87 ? -57.916 -66.086 3.043 -1.07 0 E -ATOM 16419 O OD2 . ASP E . 87 ? -59.291 -67.794 2.969 0.00 0 E -ATOM 16420 N N . VAL E . 88 ? -59.415 -65.466 7.983 0.00 0 E -ATOM 16421 C CA . VAL E . 88 ? -60.052 -65.161 9.265 0.00 0 E -ATOM 16422 C C . VAL E . 88 ? -59.997 -63.653 9.529 0.00 0 E -ATOM 16423 O O . VAL E . 88 ? -58.990 -63.007 9.249 -1.07 0 E -ATOM 16424 C CB . VAL E . 88 ? -59.372 -65.934 10.424 0.00 0 E -ATOM 16425 C CG1 . VAL E . 88 ? -60.055 -65.642 11.750 0.00 0 E -ATOM 16426 C CG2 . VAL E . 88 ? -59.398 -67.430 10.149 0.00 0 E -ATOM 16427 N N . GLY E . 89 ? -61.082 -63.097 10.050 0.00 0 E -ATOM 16428 C CA . GLY E . 89 ? -61.135 -61.675 10.372 0.00 0 E -ATOM 16429 C C . GLY E . 89 ? -62.546 -61.152 10.280 0.00 0 E -ATOM 16430 O O . GLY E . 89 ? -63.496 -61.934 10.222 0.00 0 E -ATOM 16431 N N . ILE E . 90 ? -62.690 -59.830 10.283 0.00 0 E -ATOM 16432 C CA . ILE E . 90 ? -63.986 -59.199 10.010 0.00 0 E -ATOM 16433 C C . ILE E . 90 ? -63.942 -58.695 8.573 0.00 0 E -ATOM 16434 O O . ILE E . 90 ? -62.921 -58.134 8.147 0.00 0 E -ATOM 16435 C CB . ILE E . 90 ? -64.286 -58.025 10.971 0.00 0 E -ATOM 16436 C CG1 . ILE E . 90 ? -64.145 -58.463 12.434 0.00 0 E -ATOM 16437 C CG2 . ILE E . 90 ? -65.688 -57.491 10.734 0.00 0 E -ATOM 16438 C CD1 . ILE E . 90 ? -63.553 -57.404 13.343 0.00 0 E -ATOM 16439 N N . TYR E . 91 ? -65.021 -58.923 7.825 0.00 0 E -ATOM 16440 C CA . TYR E . 91 ? -65.166 -58.363 6.478 0.00 0 E -ATOM 16441 C C . TYR E . 91 ? -66.182 -57.246 6.527 0.00 0 E -ATOM 16442 O O . TYR E . 91 ? -67.319 -57.458 6.961 0.00 0 E -ATOM 16443 C CB . TYR E . 91 ? -65.578 -59.437 5.450 0.00 0 E -ATOM 16444 C CG . TYR E . 91 ? -64.503 -60.467 5.211 0.00 0 E -ATOM 16445 C CD1 . TYR E . 91 ? -64.420 -61.618 5.995 0.00 0 E -ATOM 16446 C CD2 . TYR E . 91 ? -63.544 -60.271 4.231 0.00 0 E -ATOM 16447 C CE1 . TYR E . 91 ? -63.416 -62.553 5.795 0.00 0 E -ATOM 16448 C CE2 . TYR E . 91 ? -62.539 -61.204 4.017 0.00 0 E -ATOM 16449 C CZ . TYR E . 91 ? -62.477 -62.335 4.800 0.00 0 E -ATOM 16450 O OH . TYR E . 91 ? -61.466 -63.233 4.580 0.00 0 E -ATOM 16451 N N . PHE E . 92 ? -65.757 -56.053 6.111 0.00 0 E -ATOM 16452 C CA . PHE E . 92 ? -66.610 -54.865 6.130 0.00 0 E -ATOM 16453 C C . PHE E . 92 ? -66.870 -54.465 4.718 0.00 0 E -ATOM 16454 O O . PHE E . 92 ? -65.945 -54.474 3.898 0.00 0 E -ATOM 16455 C CB . PHE E . 92 ? -65.910 -53.684 6.793 0.00 0 E -ATOM 16456 C CG . PHE E . 92 ? -65.715 -53.824 8.274 0.00 0 E -ATOM 16457 C CD1 . PHE E . 92 ? -66.759 -53.578 9.152 0.00 0 E -ATOM 16458 C CD2 . PHE E . 92 ? -64.467 -54.157 8.791 0.00 0 E -ATOM 16459 C CE1 . PHE E . 92 ? -66.571 -53.685 10.518 0.00 0 E -ATOM 16460 C CE2 . PHE E . 92 ? -64.267 -54.260 10.159 0.00 0 E -ATOM 16461 C CZ . PHE E . 92 ? -65.320 -54.025 11.024 0.00 0 E -ATOM 16462 N N . CYS E . 93 ? -68.114 -54.114 4.420 0.00 0 E -ATOM 16463 C CA . CYS E . 93 ? -68.412 -53.476 3.142 0.00 0 E -ATOM 16464 C C . CYS E . 93 ? -68.446 -51.970 3.369 0.00 0 E -ATOM 16465 O O . CYS E . 93 ? -68.696 -51.529 4.485 0.00 0 E -ATOM 16466 C CB . CYS E . 93 ? -69.711 -54.009 2.519 0.00 0 E -ATOM 16467 S SG . CYS E . 93 ? -71.250 -53.725 3.428 0.00 0 E -ATOM 16468 N N . LEU E . 94 ? -68.147 -51.194 2.329 0.00 0 E -ATOM 16469 C CA . LEU E . 94 ? -68.161 -49.722 2.390 0.00 0 E -ATOM 16470 C C . LEU E . 94 ? -68.722 -49.203 1.083 0.00 0 E -ATOM 16471 O O . LEU E . 94 ? -68.460 -49.792 0.030 0.00 0 E -ATOM 16472 C CB . LEU E . 94 ? -66.735 -49.180 2.606 0.00 0 E -ATOM 16473 C CG . LEU E . 94 ? -66.240 -47.713 2.526 0.00 0 E -ATOM 16474 C CD1 . LEU E . 94 ? -65.993 -47.239 1.099 0.00 0 E -ATOM 16475 C CD2 . LEU E . 94 ? -67.099 -46.717 3.288 0.00 0 E -ATOM 16476 N N . GLN E . 95 ? -69.504 -48.129 1.138 0.00 0 E -ATOM 16477 C CA . GLN E . 95 ? -69.967 -47.488 -0.092 0.00 0 E -ATOM 16478 C C . GLN E . 95 ? -69.166 -46.221 -0.329 0.00 0 E -ATOM 16479 O O . GLN E . 95 ? -68.829 -45.514 0.622 0.00 0 E -ATOM 16480 C CB . GLN E . 95 ? -71.464 -47.187 -0.055 0.00 0 E -ATOM 16481 C CG . GLN E . 95 ? -71.903 -46.202 1.022 0.00 0 E -ATOM 16482 C CD . GLN E . 95 ? -71.691 -44.739 0.662 0.00 0 E -ATOM 16483 O OE1 . GLN E . 95 ? -71.549 -44.367 -0.506 0.00 0 E -ATOM 16484 N NE2 . GLN E . 95 ? -71.675 -43.897 1.678 0.00 0 E -ATOM 16485 N N . HIS E . 96 ? -68.869 -45.928 -1.591 0.00 0 E -ATOM 16486 C CA . HIS E . 96 ? -68.049 -44.770 -1.913 0.00 0 E -ATOM 16487 C C . HIS E . 96 ? -68.718 -43.902 -2.948 0.00 0 E -ATOM 16488 O O . HIS E . 96 ? -68.087 -43.438 -3.902 0.00 0 E -ATOM 16489 C CB . HIS E . 96 ? -66.662 -45.237 -2.347 0.00 0 E -ATOM 16490 C CG . HIS E . 96 ? -65.642 -44.138 -2.445 0.00 0 E -ATOM 16491 N ND1 . HIS E . 96 ? -64.780 -44.049 -3.469 0.00 0 E -ATOM 16492 C CD2 . HIS E . 96 ? -65.365 -43.069 -1.603 0.00 0 E -ATOM 16493 C CE1 . HIS E . 96 ? -63.995 -42.973 -3.294 0.00 0 E -ATOM 16494 N NE2 . HIS E . 96 ? -64.358 -42.374 -2.153 0.00 0 E -ATOM 16495 N N . LEU E . 97 ? -70.012 -43.658 -2.754 0.00 0 E -ATOM 16496 C CA . LEU E . 97 ? -70.787 -42.878 -3.705 0.00 0 E -ATOM 16497 C C . LEU E . 97 ? -71.137 -41.464 -3.211 0.00 0 E -ATOM 16498 O O . LEU E . 97 ? -70.892 -40.482 -3.922 0.00 0 E -ATOM 16499 C CB . LEU E . 97 ? -72.049 -43.637 -4.125 0.00 0 E -ATOM 16500 C CG . LEU E . 97 ? -72.882 -42.936 -5.202 0.00 0 E -ATOM 16501 C CD1 . LEU E . 97 ? -72.112 -42.806 -6.506 0.00 0 E -ATOM 16502 C CD2 . LEU E . 97 ? -74.188 -43.663 -5.432 0.00 0 E -ATOM 16503 N N . GLU E . 98 ? -71.715 -41.353 -2.011 0.00 0 E -ATOM 16504 C CA . GLU E . 98 ? -72.086 -40.035 -1.479 0.00 0 E -ATOM 16505 C C . GLU E . 98 ? -71.794 -39.850 0.010 0.00 0 E -ATOM 16506 O O . GLU E . 98 ? -71.712 -40.810 0.751 0.00 0 E -ATOM 16507 C CB . GLU E . 98 ? -73.549 -39.694 -1.812 0.00 0 E -ATOM 16508 C CG . GLU E . 98 ? -74.595 -40.569 -1.135 0.00 0 E -ATOM 16509 C CD . GLU E . 98 ? -76.026 -40.173 -1.489 0.00 0 E -ATOM 16510 O OE1 . GLU E . 98 ? -76.805 -39.857 -0.556 0.00 0 E -ATOM 16511 O OE2 . GLU E . 98 ? -76.375 -40.180 -2.695 0.00 0 E -ATOM 16512 N N . TYR E . 99 ? -71.641 -38.600 0.430 -1.51 0 E -ATOM 16513 C CA . TYR E . 99 ? -71.333 -38.272 1.818 0.00 0 E -ATOM 16514 C C . TYR E . 99 ? -72.551 -38.419 2.731 0.00 0 E -ATOM 16515 O O . TYR E . 99 ? -73.673 -38.103 2.337 0.00 0 E -ATOM 16516 C CB . TYR E . 99 ? -70.762 -36.853 1.928 0.00 0 E -ATOM 16517 C CG . TYR E . 99 ? -69.537 -36.622 1.079 0.00 0 E -ATOM 16518 C CD1 . TYR E . 99 ? -68.339 -37.297 1.341 0.00 0 E -ATOM 16519 C CD2 . TYR E . 99 ? -69.570 -35.732 0.009 0.00 0 E -ATOM 16520 C CE1 . TYR E . 99 ? -67.220 -37.091 0.557 0.00 0 E -ATOM 16521 C CE2 . TYR E . 99 ? -68.448 -35.511 -0.776 0.00 0 E -ATOM 16522 C CZ . TYR E . 99 ? -67.282 -36.195 -0.503 0.00 0 E -ATOM 16523 O OH . TYR E . 99 ? -66.175 -35.986 -1.294 0.00 0 E -ATOM 16524 N N . PRO E . 100 ? -72.335 -38.938 3.949 0.00 0 E -ATOM 16525 C CA . PRO E . 100 ? -71.057 -39.494 4.412 0.00 0 E -ATOM 16526 C C . PRO E . 100 ? -70.821 -40.906 3.847 0.00 0 E -ATOM 16527 O O . PRO E . 100 ? -71.782 -41.600 3.488 0.00 0 E -ATOM 16528 C CB . PRO E . 100 ? -71.255 -39.563 5.922 0.00 0 E -ATOM 16529 C CG . PRO E . 100 ? -72.721 -39.823 6.077 0.00 0 E -ATOM 16530 C CD . PRO E . 100 ? -73.388 -39.040 4.977 0.00 0 E -ATOM 16531 N N . PHE E . 101 ? -69.561 -41.321 3.758 0.00 0 E -ATOM 16532 C CA . PHE E . 101 ? -69.255 -42.679 3.327 0.00 0 E -ATOM 16533 C C . PHE E . 101 ? -69.564 -43.609 4.478 0.00 0 E -ATOM 16534 O O . PHE E . 101 ? -69.382 -43.233 5.634 -3.21 0 E -ATOM 16535 C CB . PHE E . 101 ? -67.800 -42.819 2.886 0.00 0 E -ATOM 16536 C CG . PHE E . 101 ? -67.417 -41.906 1.761 0.00 0 E -ATOM 16537 C CD1 . PHE E . 101 ? -68.310 -41.615 0.742 0.00 0 E -ATOM 16538 C CD2 . PHE E . 101 ? -66.148 -41.353 1.705 0.00 0 E -ATOM 16539 C CE1 . PHE E . 101 ? -67.956 -40.770 -0.301 0.00 0 E -ATOM 16540 C CE2 . PHE E . 101 ? -65.779 -40.519 0.659 0.00 0 E -ATOM 16541 C CZ . PHE E . 101 ? -66.686 -40.224 -0.346 0.00 0 E -ATOM 16542 N N . THR E . 102 ? -70.049 -44.810 4.174 0.00 0 E -ATOM 16543 C CA . THR E . 102 ? -70.551 -45.668 5.226 0.00 0 E -ATOM 16544 C C . THR E . 102 ? -70.208 -47.147 5.110 0.00 0 E -ATOM 16545 O O . THR E . 102 ? -70.533 -47.809 4.118 0.00 0 E -ATOM 16546 C CB . THR E . 102 ? -72.056 -45.466 5.389 0.00 0 E -ATOM 16547 O OG1 . THR E . 102 ? -72.288 -44.078 5.640 -3.62 0 E -ATOM 16548 C CG2 . THR E . 102 ? -72.594 -46.292 6.576 0.00 0 E -ATOM 16549 N N . PHE E . 103 ? -69.551 -47.655 6.149 -1.09 0 E -ATOM 16550 C CA . PHE E . 103 ? -69.283 -49.066 6.277 0.00 0 E -ATOM 16551 C C . PHE E . 103 ? -70.501 -49.773 6.833 0.00 0 E -ATOM 16552 O O . PHE E . 103 ? -71.236 -49.206 7.633 -0.81 0 E -ATOM 16553 C CB . PHE E . 103 ? -68.114 -49.280 7.227 0.00 0 E -ATOM 16554 C CG . PHE E . 103 ? -66.859 -48.583 6.805 0.00 0 E -ATOM 16555 C CD1 . PHE E . 103 ? -65.956 -49.207 5.958 0.00 0 E -ATOM 16556 C CD2 . PHE E . 103 ? -66.580 -47.303 7.249 0.00 0 E -ATOM 16557 C CE1 . PHE E . 103 ? -64.795 -48.566 5.564 0.00 0 E -ATOM 16558 C CE2 . PHE E . 103 ? -65.418 -46.656 6.862 0.00 0 E -ATOM 16559 C CZ . PHE E . 103 ? -64.525 -47.287 6.015 0.00 0 E -ATOM 16560 N N . GLY E . 104 ? -70.715 -51.011 6.403 0.00 0 E -ATOM 16561 C CA . GLY E . 104 ? -71.644 -51.913 7.070 0.00 0 E -ATOM 16562 C C . GLY E . 104 ? -71.008 -52.394 8.360 0.00 0 E -ATOM 16563 O O . GLY E . 104 ? -69.813 -52.178 8.581 0.00 0 E -ATOM 16564 N N . ALA E . 105 ? -71.801 -53.047 9.209 -0.42 0 E -ATOM 16565 C CA . ALA E . 105 ? -71.341 -53.465 10.538 0.00 0 E -ATOM 16566 C C . ALA E . 105 ? -70.253 -54.560 10.528 0.00 0 E -ATOM 16567 O O . ALA E . 105 ? -69.568 -54.789 11.531 0.00 0 E -ATOM 16568 C CB . ALA E . 105 ? -72.522 -53.886 11.383 0.00 0 E -ATOM 16569 N N . GLY E . 106 ? -70.087 -55.228 9.395 0.00 0 E -ATOM 16570 C CA . GLY E . 106 ? -69.062 -56.253 9.292 0.00 0 E -ATOM 16571 C C . GLY E . 106 ? -69.553 -57.660 9.572 0.00 0 E -ATOM 16572 O O . GLY E . 106 ? -70.553 -57.855 10.260 0.00 0 E -ATOM 16573 N N . THR E . 107 ? -68.843 -58.636 9.015 0.00 0 E -ATOM 16574 C CA . THR E . 107 ? -69.108 -60.036 9.264 0.00 0 E -ATOM 16575 C C . THR E . 107 ? -67.805 -60.724 9.646 0.00 0 E -ATOM 16576 O O . THR E . 107 ? -66.848 -60.735 8.872 0.00 0 E -ATOM 16577 C CB . THR E . 107 ? -69.686 -60.722 8.020 0.00 0 E -ATOM 16578 O OG1 . THR E . 107 ? -70.969 -60.160 7.699 0.00 0 E -ATOM 16579 C CG2 . THR E . 107 ? -69.835 -62.206 8.277 0.00 0 E -ATOM 16580 N N . LYS E . 108 ? -67.767 -61.284 10.850 -1.09 0 E -ATOM 16581 C CA . LYS E . 108 ? -66.611 -62.035 11.320 0.00 0 E -ATOM 16582 C C . LYS E . 108 ? -66.562 -63.346 10.560 0.00 0 E -ATOM 16583 O O . LYS E . 108 ? -67.605 -63.903 10.216 0.00 0 E -ATOM 16584 C CB . LYS E . 108 ? -66.734 -62.296 12.822 0.00 0 E -ATOM 16585 C CG . LYS E . 108 ? -65.429 -62.605 13.543 0.00 0 E -ATOM 16586 C CD . LYS E . 108 ? -65.465 -62.077 14.972 0.00 0 E -ATOM 16587 C CE . LYS E . 108 ? -64.069 -61.703 15.448 0.00 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 16589 N N . LEU E . 109 ? -65.355 -63.822 10.273 0.00 0 E -ATOM 16590 C CA . LEU E . 109 ? -65.179 -65.106 9.613 0.00 0 E -ATOM 16591 C C . LEU E . 109 ? -64.338 -65.990 10.500 0.00 0 E -ATOM 16592 O O . LEU E . 109 ? -63.218 -65.635 10.889 -1.07 0 E -ATOM 16593 C CB . LEU E . 109 ? -64.503 -64.947 8.262 0.00 0 E -ATOM 16594 C CG . LEU E . 109 ? -64.509 -66.193 7.378 0.00 0 E -ATOM 16595 C CD1 . LEU E . 109 ? -65.540 -66.041 6.267 0.00 0 E -ATOM 16596 C CD2 . LEU E . 109 ? -63.134 -66.424 6.776 0.00 0 E -ATOM 16597 N N . GLU E . 110 ? -64.889 -67.148 10.821 0.00 0 E -ATOM 16598 C CA . GLU E . 110 ? -64.235 -68.067 11.724 0.00 0 E -ATOM 16599 C C . GLU E . 110 ? -64.067 -69.431 11.080 0.00 0 E -ATOM 16600 O O . GLU E . 110 ? -64.861 -69.826 10.222 0.00 0 E -ATOM 16601 C CB . GLU E . 110 ? -65.063 -68.205 12.997 0.00 0 E -ATOM 16602 C CG . GLU E . 110 ? -65.166 -66.931 13.819 0.00 0 E -ATOM 16603 C CD . GLU E . 110 ? -66.488 -66.822 14.555 0.00 0 E -ATOM 16604 O OE1 . GLU E . 110 ? -66.667 -65.826 15.287 -1.07 0 E -ATOM 16605 O OE2 . GLU E . 110 ? -67.348 -67.725 14.390 -2.14 0 E -ATOM 16606 N N . LEU E . 111 ? -63.034 -70.143 11.516 0.00 0 E -ATOM 16607 C CA . LEU E . 111 ? -62.850 -71.534 11.173 0.00 0 E -ATOM 16608 C C . LEU E . 111 ? -63.805 -72.406 11.985 0.00 0 E -ATOM 16609 O O . LEU E . 111 ? -63.924 -72.227 13.202 0.00 0 E -ATOM 16610 C CB . LEU E . 111 ? -61.404 -71.955 11.438 0.00 0 E -ATOM 16611 C CG . LEU E . 111 ? -60.299 -71.185 10.709 0.00 0 E -ATOM 16612 C CD1 . LEU E . 111 ? -58.938 -71.813 10.998 0.00 0 E -ATOM 16613 C CD2 . LEU E . 111 ? -60.563 -71.102 9.205 0.00 0 E -ATOM 16614 N N . LYS E . 112 ? -64.500 -73.325 11.309 0.00 0 E -ATOM 16615 C CA . LYS E . 112 ? -65.249 -74.392 11.986 0.00 0 E -ATOM 16616 C C . LYS E . 112 ? -64.337 -75.549 12.404 0.00 0 E -ATOM 16617 O O . LYS E . 112 ? -63.253 -75.739 11.863 -1.48 0 E -ATOM 16618 C CB . LYS E . 112 ? -66.404 -74.907 11.119 0.00 0 E -ATOM 16619 C CG . LYS E . 112 ? -67.377 -75.834 11.850 0.00 0 E -ATOM 16620 C CD . LYS E . 112 ? -68.583 -76.190 10.994 0.00 0 E -ATOM 16621 C CE . LYS E . 112 ? -69.412 -74.961 10.636 0.00 0 E -ATOM 16622 N NZ . LYS E . 112 ? -70.675 -75.335 9.940 0.00 0 E -ATOM 16623 N N . ARG E . 113 ? -64.803 -76.338 13.361 0.00 0 E -ATOM 16624 C CA . ARG E . 113 ? -63.985 -77.369 13.975 0.00 0 E -ATOM 16625 C C . ARG E . 113 ? -64.882 -78.404 14.639 0.00 0 E -ATOM 16626 O O . ARG E . 113 ? -66.078 -78.166 14.838 -2.55 0 E -ATOM 16627 C CB . ARG E . 113 ? -63.089 -76.704 15.010 0.00 0 E -ATOM 16628 C CG . ARG E . 113 ? -62.395 -77.642 15.956 0.00 0 E -ATOM 16629 C CD . ARG E . 113 ? -61.943 -76.881 17.185 0.00 0 E -ATOM 16630 N NE . ARG E . 113 ? -60.762 -77.511 17.753 0.00 0 E -ATOM 16631 C CZ . ARG E . 113 ? -60.763 -78.681 18.381 0.00 0 E -ATOM 16632 N NH1 . ARG E . 113 ? -61.896 -79.354 18.541 0.00 0 E -ATOM 16633 N NH2 . ARG E . 113 ? -59.624 -79.173 18.856 -3.45 0 E -ATOM 16634 N N . ALA E . 114 ? -64.310 -79.558 14.971 0.00 0 E -ATOM 16635 C CA . ALA E . 114 ? -65.020 -80.537 15.790 0.00 0 E -ATOM 16636 C C . ALA E . 114 ? -65.242 -79.900 17.152 0.00 0 E -ATOM 16637 O O . ALA E . 114 ? -64.363 -79.193 17.656 0.00 0 E -ATOM 16638 C CB . ALA E . 114 ? -64.212 -81.819 15.923 0.00 0 E -ATOM 16639 N N . ASP E . 115 ? -66.417 -80.131 17.736 0.00 0 E -ATOM 16640 C CA . ASP E . 115 ? -66.721 -79.616 19.073 0.00 0 E -ATOM 16641 C C . ASP E . 115 ? -65.653 -79.942 20.107 0.00 0 E -ATOM 16642 O O . ASP E . 115 ? -64.924 -80.942 19.985 0.00 0 E -ATOM 16643 C CB . ASP E . 115 ? -68.076 -80.110 19.561 0.00 0 E -ATOM 16644 C CG . ASP E . 115 ? -69.220 -79.319 18.977 0.00 0 E -ATOM 16645 O OD1 . ASP E . 115 ? -68.979 -78.431 18.129 0.00 0 E -ATOM 16646 O OD2 . ASP E . 115 ? -70.371 -79.592 19.365 -0.14 0 E -ATOM 16647 N N . ALA E . 116 ? -65.556 -79.065 21.105 0.00 0 E -ATOM 16648 C CA . ALA E . 116 ? -64.665 -79.251 22.240 0.00 0 E -ATOM 16649 C C . ALA E . 116 ? -65.356 -78.732 23.491 0.00 0 E -ATOM 16650 O O . ALA E . 116 ? -66.072 -77.727 23.449 0.00 0 E -ATOM 16651 C CB . ALA E . 116 ? -63.341 -78.536 22.016 0.00 0 E -ATOM 16652 N N . ALA E . 117 ? -65.155 -79.433 24.599 0.00 0 E -ATOM 16653 C CA . ALA E . 117 ? -65.758 -79.041 25.852 0.00 0 E -ATOM 16654 C C . ALA E . 117 ? -64.811 -78.113 26.608 0.00 0 E -ATOM 16655 O O . ALA E . 117 ? -63.600 -78.330 26.596 0.00 0 E -ATOM 16656 C CB . ALA E . 117 ? -66.099 -80.271 26.678 0.00 0 E -ATOM 16657 N N . PRO E . 118 ? -65.355 -77.063 27.255 0.00 0 E -ATOM 16658 C CA . PRO E . 118 ? -64.516 -76.199 28.074 0.00 0 E -ATOM 16659 C C . PRO E . 118 ? -63.911 -76.979 29.212 0.00 0 E -ATOM 16660 O O . PRO E . 118 ? -64.605 -77.744 29.868 0.00 0 E -ATOM 16661 C CB . PRO E . 118 ? -65.494 -75.155 28.626 0.00 0 E -ATOM 16662 C CG . PRO E . 118 ? -66.848 -75.720 28.422 0.00 0 E -ATOM 16663 C CD . PRO E . 118 ? -66.753 -76.606 27.223 0.00 0 E -ATOM 16664 N N . THR E . 119 ? -62.618 -76.812 29.426 0.00 0 E -ATOM 16665 C CA . THR E . 119 ? -62.002 -77.367 30.608 0.00 0 E -ATOM 16666 C C . THR E . 119 ? -62.017 -76.274 31.664 0.00 0 E -ATOM 16667 O O . THR E . 119 ? -61.217 -75.329 31.637 0.00 0 E -ATOM 16668 C CB . THR E . 119 ? -60.597 -77.926 30.326 0.00 0 E -ATOM 16669 O OG1 . THR E . 119 ? -59.931 -77.087 29.378 -3.21 0 E -ATOM 16670 C CG2 . THR E . 119 ? -60.703 -79.320 29.716 0.00 0 E -ATOM 16671 N N . VAL E . 120 ? -62.977 -76.402 32.576 -2.19 0 E -ATOM 16672 C CA . VAL E . 120 ? -63.247 -75.407 33.611 0.00 0 E -ATOM 16673 C C . VAL E . 120 ? -62.397 -75.594 34.862 0.00 0 E -ATOM 16674 O O . VAL E . 120 ? -62.165 -76.724 35.313 -6.43 0 E -ATOM 16675 C CB . VAL E . 120 ? -64.709 -75.446 34.034 0.00 0 E -ATOM 16676 C CG1 . VAL E . 120 ? -64.999 -74.294 34.975 0.00 0 E -ATOM 16677 C CG2 . VAL E . 120 ? -65.618 -75.413 32.807 0.00 0 E -ATOM 16678 N N . SER E . 121 ? -61.992 -74.461 35.436 0.00 0 E -ATOM 16679 C CA . SER E . 121 ? -60.976 -74.389 36.474 0.00 0 E -ATOM 16680 C C . SER E . 121 ? -61.179 -73.105 37.312 0.00 0 E -ATOM 16681 O O . SER E . 121 ? -61.310 -72.016 36.754 0.00 0 E -ATOM 16682 C CB . SER E . 121 ? -59.615 -74.402 35.787 0.00 0 E -ATOM 16683 O OG . SER E . 121 ? -58.590 -74.644 36.717 -6.43 0 E -ATOM 16684 N N . ILE E . 122 ? -61.221 -73.231 38.640 -1.09 0 E -ATOM 16685 C CA . ILE E . 122 ? -61.645 -72.124 39.535 0.00 0 E -ATOM 16686 C C . ILE E . 122 ? -60.630 -71.847 40.633 0.00 0 E -ATOM 16687 O O . ILE E . 122 ? -60.046 -72.764 41.178 -4.29 0 E -ATOM 16688 C CB . ILE E . 122 ? -63.030 -72.392 40.173 0.00 0 E -ATOM 16689 C CG1 . ILE E . 122 ? -63.606 -71.116 40.795 0.00 0 E -ATOM 16690 C CG2 . ILE E . 122 ? -62.947 -73.514 41.196 0.00 0 E -ATOM 16691 C CD1 . ILE E . 122 ? -65.048 -71.233 41.254 0.00 0 E -ATOM 16692 N N . PHE E . 123 ? -60.427 -70.578 40.959 0.00 0 E -ATOM 16693 C CA . PHE E . 123 ? -59.300 -70.187 41.802 0.00 0 E -ATOM 16694 C C . PHE E . 123 ? -59.687 -69.250 42.933 0.00 0 E -ATOM 16695 O O . PHE E . 123 ? -60.320 -68.213 42.714 0.00 0 E -ATOM 16696 C CB . PHE E . 123 ? -58.192 -69.561 40.953 0.00 0 E -ATOM 16697 C CG . PHE E . 123 ? -57.599 -70.504 39.945 0.00 0 E -ATOM 16698 C CD1 . PHE E . 123 ? -58.212 -70.701 38.712 0.00 0 E -ATOM 16699 C CD2 . PHE E . 123 ? -56.428 -71.198 40.232 0.00 0 E -ATOM 16700 C CE1 . PHE E . 123 ? -57.673 -71.581 37.794 0.00 0 E -ATOM 16701 C CE2 . PHE E . 123 ? -55.876 -72.070 39.312 0.00 0 E -ATOM 16702 C CZ . PHE E . 123 ? -56.501 -72.264 38.091 0.00 0 E -ATOM 16703 N N . PRO E . 124 ? -59.301 -69.618 44.159 0.00 0 E -ATOM 16704 C CA . PRO E . 124 ? -59.611 -68.798 45.320 0.00 0 E -ATOM 16705 C C . PRO E . 124 ? -58.715 -67.563 45.371 0.00 0 E -ATOM 16706 O O . PRO E . 124 ? -57.617 -67.583 44.810 0.00 0 E -ATOM 16707 C CB . PRO E . 124 ? -59.279 -69.722 46.490 0.00 0 E -ATOM 16708 C CG . PRO E . 124 ? -58.197 -70.602 45.968 0.00 0 E -ATOM 16709 C CD . PRO E . 124 ? -58.520 -70.816 44.516 0.00 0 E -ATOM 16710 N N . PRO E . 125 ? -59.165 -66.503 46.062 0.00 0 E -ATOM 16711 C CA . PRO E . 125 ? -58.312 -65.340 46.280 0.00 0 E -ATOM 16712 C C . PRO E . 125 ? -56.956 -65.742 46.861 0.00 0 E -ATOM 16713 O O . PRO E . 125 ? -56.861 -66.740 47.566 0.00 0 E -ATOM 16714 C CB . PRO E . 125 ? -59.092 -64.527 47.312 0.00 0 E -ATOM 16715 C CG . PRO E . 125 ? -60.509 -64.943 47.150 0.00 0 E -ATOM 16716 C CD . PRO E . 125 ? -60.476 -66.373 46.727 0.00 0 E -ATOM 16717 N N . SER E . 126 ? -55.917 -64.979 46.555 0.00 0 E -ATOM 16718 C CA . SER E . 126 ? -54.621 -65.185 47.181 0.00 0 E -ATOM 16719 C C . SER E . 126 ? -54.603 -64.474 48.528 0.00 0 E -ATOM 16720 O O . SER E . 126 ? -55.400 -63.554 48.766 0.00 0 E -ATOM 16721 C CB . SER E . 126 ? -53.507 -64.640 46.290 0.00 0 E -ATOM 16722 O OG . SER E . 126 ? -53.735 -63.275 45.964 0.00 0 E -ATOM 16723 N N . SER E . 127 ? -53.694 -64.894 49.403 -1.93 0 E -ATOM 16724 C CA . SER E . 127 ? -53.553 -64.258 50.701 0.00 0 E -ATOM 16725 C C . SER E . 127 ? -53.022 -62.850 50.519 0.00 0 E -ATOM 16726 O O . SER E . 127 ? -53.437 -61.940 51.234 -1.07 0 E -ATOM 16727 C CB . SER E . 127 ? -52.625 -65.056 51.612 0.00 0 E -ATOM 16728 O OG . SER E . 127 ? -51.272 -64.834 51.262 0.00 0 E -ATOM 16729 N N . GLU E . 128 ? -52.105 -62.674 49.567 -1.09 0 E -ATOM 16730 C CA . GLU E . 128 ? -51.584 -61.345 49.246 0.00 0 E -ATOM 16731 C C . GLU E . 128 ? -52.716 -60.365 48.905 0.00 0 E -ATOM 16732 O O . GLU E . 128 ? -52.803 -59.292 49.503 0.00 0 E -ATOM 16733 C CB . GLU E . 128 ? -50.560 -61.409 48.112 0.00 0 E -ATOM 16734 C CG . GLU E . 128 ? -49.962 -60.054 47.740 0.00 0 E -ATOM 16735 C CD . GLU E . 128 ? -49.022 -60.122 46.542 0.00 0 E -ATOM 16736 O OE1 . GLU E . 128 ? -48.533 -59.052 46.105 0.00 0 E -ATOM 16737 O OE2 . GLU E . 128 ? -48.769 -61.241 46.037 -2.14 0 E -ATOM 16738 N N . GLN E . 129 ? -53.585 -60.740 47.967 0.00 0 E -ATOM 16739 C CA . GLN E . 129 ? -54.758 -59.926 47.661 0.00 0 E -ATOM 16740 C C . GLN E . 129 ? -55.633 -59.685 48.888 0.00 0 E -ATOM 16741 O O . GLN E . 129 ? -56.054 -58.553 49.129 0.00 0 E -ATOM 16742 C CB . GLN E . 129 ? -55.601 -60.545 46.546 0.00 0 E -ATOM 16743 C CG . GLN E . 129 ? -56.599 -59.568 45.931 0.00 0 E -ATOM 16744 C CD . GLN E . 129 ? -57.675 -60.258 45.121 0.00 0 E -ATOM 16745 O OE1 . GLN E . 129 ? -58.775 -59.732 44.963 -3.21 0 E -ATOM 16746 N NE2 . GLN E . 129 ? -57.369 -61.448 44.611 0.00 0 E -ATOM 16747 N N . LEU E . 130 ? -55.918 -60.742 49.648 0.00 0 E -ATOM 16748 C CA . LEU E . 130 ? -56.674 -60.600 50.890 0.00 0 E -ATOM 16749 C C . LEU E . 130 ? -56.024 -59.566 51.828 0.00 0 E -ATOM 16750 O O . LEU E . 130 ? -56.712 -58.746 52.432 0.00 0 E -ATOM 16751 C CB . LEU E . 130 ? -56.853 -61.956 51.588 0.00 0 E -ATOM 16752 C CG . LEU E . 130 ? -57.760 -63.005 50.926 0.00 0 E -ATOM 16753 C CD1 . LEU E . 130 ? -57.547 -64.362 51.569 0.00 0 E -ATOM 16754 C CD2 . LEU E . 130 ? -59.241 -62.631 50.945 0.00 0 E -ATOM 16755 N N . THR E . 131 ? -54.699 -59.584 51.918 -1.09 0 E -ATOM 16756 C CA . THR E . 131 ? -53.978 -58.607 52.731 0.00 0 E -ATOM 16757 C C . THR E . 131 ? -54.350 -57.187 52.320 0.00 0 E -ATOM 16758 O O . THR E . 131 ? -54.500 -56.309 53.168 -4.02 0 E -ATOM 16759 C CB . THR E . 131 ? -52.451 -58.828 52.657 0.00 0 E -ATOM 16760 O OG1 . THR E . 131 ? -52.118 -60.059 53.319 -1.88 0 E -ATOM 16761 C CG2 . THR E . 131 ? -51.684 -57.679 53.313 0.00 0 E -ATOM 16762 N N . SER E . 132 ? -54.527 -56.981 51.019 0.00 0 E -ATOM 16763 C CA . SER E . 132 ? -54.882 -55.673 50.483 0.00 0 E -ATOM 16764 C C . SER E . 132 ? -56.366 -55.361 50.656 0.00 0 E -ATOM 16765 O O . SER E . 132 ? -56.792 -54.227 50.443 0.00 0 E -ATOM 16766 C CB . SER E . 132 ? -54.478 -55.561 49.010 0.00 0 E -ATOM 16767 O OG . SER E . 132 ? -55.501 -56.039 48.159 -0.14 0 E -ATOM 16768 N N . GLY E . 133 ? -57.155 -56.360 51.033 0.00 0 E -ATOM 16769 C CA . GLY E . 133 ? -58.562 -56.124 51.358 0.00 0 E -ATOM 16770 C C . GLY E . 133 ? -59.552 -56.501 50.275 0.00 0 E -ATOM 16771 O O . GLY E . 133 ? -60.751 -56.259 50.416 -2.69 0 E -ATOM 16772 N N . GLY E . 134 ? -59.053 -57.109 49.199 0.00 0 E -ATOM 16773 C CA . GLY E . 134 ? -59.904 -57.556 48.100 0.00 0 E -ATOM 16774 C C . GLY E . 134 ? -60.024 -59.065 48.019 0.00 0 E -ATOM 16775 O O . GLY E . 134 ? -59.197 -59.802 48.581 0.00 0 E -ATOM 16776 N N . ALA E . 135 ? -61.060 -59.524 47.318 0.00 0 E -ATOM 16777 C CA . ALA E . 135 ? -61.244 -60.944 47.064 0.00 0 E -ATOM 16778 C C . ALA E . 135 ? -61.636 -61.203 45.619 0.00 0 E -ATOM 16779 O O . ALA E . 135 ? -62.722 -60.816 45.163 0.00 0 E -ATOM 16780 C CB . ALA E . 135 ? -62.282 -61.523 48.004 0.00 0 E -ATOM 16781 N N . SER E . 136 ? -60.745 -61.863 44.891 0.00 0 E -ATOM 16782 C CA . SER E . 136 ? -61.068 -62.248 43.533 0.00 0 E -ATOM 16783 C C . SER E . 136 ? -61.078 -63.740 43.409 0.00 0 E -ATOM 16784 O O . SER E . 136 ? -60.093 -64.403 43.720 0.00 0 E -ATOM 16785 C CB . SER E . 136 ? -60.102 -61.629 42.523 0.00 0 E -ATOM 16786 O OG . SER E . 136 ? -60.590 -60.378 42.065 0.00 0 E -ATOM 16787 N N . VAL E . 137 ? -62.215 -64.260 42.972 0.00 0 E -ATOM 16788 C CA . VAL E . 137 ? -62.323 -65.648 42.547 0.00 0 E -ATOM 16789 C C . VAL E . 137 ? -62.299 -65.681 41.012 0.00 0 E -ATOM 16790 O O . VAL E . 137 ? -63.059 -64.966 40.349 0.00 0 E -ATOM 16791 C CB . VAL E . 137 ? -63.592 -66.328 43.112 0.00 0 E -ATOM 16792 C CG1 . VAL E . 137 ? -63.652 -67.794 42.695 0.00 0 E -ATOM 16793 C CG2 . VAL E . 137 ? -63.614 -66.217 44.628 0.00 0 E -ATOM 16794 N N . VAL E . 138 ? -61.409 -66.498 40.460 0.00 0 E -ATOM 16795 C CA . VAL E . 138 ? -61.190 -66.547 39.018 0.00 0 E -ATOM 16796 C C . VAL E . 138 ? -61.628 -67.894 38.474 0.00 0 E -ATOM 16797 O O . VAL E . 138 ? -61.460 -68.912 39.131 0.00 0 E -ATOM 16798 C CB . VAL E . 138 ? -59.707 -66.278 38.664 0.00 0 E -ATOM 16799 C CG1 . VAL E . 138 ? -59.443 -66.491 37.180 0.00 0 E -ATOM 16800 C CG2 . VAL E . 138 ? -59.318 -64.862 39.072 0.00 0 E -ATOM 16801 N N . CYS E . 139 ? -62.184 -67.887 37.270 0.00 0 E -ATOM 16802 C CA . CYS E . 139 ? -62.745 -69.087 36.662 0.00 0 E -ATOM 16803 C C . CYS E . 139 ? -62.365 -69.119 35.184 0.00 0 E -ATOM 16804 O O . CYS E . 139 ? -62.958 -68.414 34.366 0.00 0 E -ATOM 16805 C CB . CYS E . 139 ? -64.263 -69.072 36.843 0.00 0 E -ATOM 16806 S SG . CYS E . 139 ? -65.201 -70.478 36.214 0.00 0 E -ATOM 16807 N N . PHE E . 140 ? -61.352 -69.914 34.851 0.00 0 E -ATOM 16808 C CA . PHE E . 140 ? -60.976 -70.135 33.451 0.00 0 E -ATOM 16809 C C . PHE E . 140 ? -61.837 -71.226 32.812 0.00 0 E -ATOM 16810 O O . PHE E . 140 ? -62.009 -72.304 33.380 0.00 0 E -ATOM 16811 C CB . PHE E . 140 ? -59.504 -70.533 33.337 0.00 0 E -ATOM 16812 C CG . PHE E . 140 ? -58.543 -69.507 33.868 0.00 0 E -ATOM 16813 C CD1 . PHE E . 140 ? -58.558 -68.198 33.396 0.00 0 E -ATOM 16814 C CD2 . PHE E . 140 ? -57.595 -69.859 34.827 0.00 0 E -ATOM 16815 C CE1 . PHE E . 140 ? -57.660 -67.257 33.890 0.00 0 E -ATOM 16816 C CE2 . PHE E . 140 ? -56.691 -68.925 35.319 0.00 0 E -ATOM 16817 C CZ . PHE E . 140 ? -56.725 -67.623 34.851 0.00 0 E -ATOM 16818 N N . LEU E . 141 ? -62.396 -70.937 31.645 0.00 0 E -ATOM 16819 C CA . LEU E . 141 ? -62.965 -71.979 30.791 0.00 0 E -ATOM 16820 C C . LEU E . 141 ? -62.170 -71.967 29.482 0.00 0 E -ATOM 16821 O O . LEU E . 141 ? -62.347 -71.074 28.653 0.00 0 E -ATOM 16822 C CB . LEU E . 141 ? -64.452 -71.736 30.533 0.00 0 E -ATOM 16823 C CG . LEU E . 141 ? -65.272 -70.978 31.581 0.00 0 E -ATOM 16824 C CD1 . LEU E . 141 ? -66.504 -70.388 30.931 0.00 0 E -ATOM 16825 C CD2 . LEU E . 141 ? -65.720 -71.859 32.722 0.00 0 E -ATOM 16826 N N . ASN E . 142 ? -61.279 -72.946 29.318 0.00 0 E -ATOM 16827 C CA . ASN E . 142 ? -60.323 -72.961 28.195 0.00 0 E -ATOM 16828 C C . ASN E . 142 ? -60.659 -73.957 27.094 0.00 0 E -ATOM 16829 O O . ASN E . 142 ? -61.281 -74.986 27.352 0.00 0 E -ATOM 16830 C CB . ASN E . 142 ? -58.894 -73.212 28.699 0.00 0 E -ATOM 16831 C CG . ASN E . 142 ? -58.449 -72.180 29.716 0.00 0 E -ATOM 16832 O OD1 . ASN E . 142 ? -59.272 -71.468 30.277 0.00 0 E -ATOM 16833 N ND2 . ASN E . 142 ? -57.154 -72.090 29.956 -1.09 0 E -ATOM 16834 N N . ASN E . 143 ? -60.255 -73.619 25.870 0.00 0 E -ATOM 16835 C CA . ASN E . 143 ? -60.211 -74.550 24.729 0.00 0 E -ATOM 16836 C C . ASN E . 143 ? -61.526 -75.235 24.367 0.00 0 E -ATOM 16837 O O . ASN E . 143 ? -61.615 -76.458 24.320 0.00 0 E -ATOM 16838 C CB . ASN E . 143 ? -59.079 -75.563 24.917 0.00 0 E -ATOM 16839 C CG . ASN E . 143 ? -57.738 -74.890 25.153 0.00 0 E -ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E -ATOM 16841 N ND2 . ASN E . 143 ? -57.095 -74.460 24.075 -2.61 0 E -ATOM 16842 N N . PHE E . 144 ? -62.543 -74.434 24.092 0.00 0 E -ATOM 16843 C CA . PHE E . 144 ? -63.847 -74.956 23.709 0.00 0 E -ATOM 16844 C C . PHE E . 144 ? -64.292 -74.433 22.345 0.00 0 E -ATOM 16845 O O . PHE E . 144 ? -63.851 -73.382 21.888 0.00 0 E -ATOM 16846 C CB . PHE E . 144 ? -64.898 -74.626 24.786 0.00 0 E -ATOM 16847 C CG . PHE E . 144 ? -65.055 -73.154 25.065 0.00 0 E -ATOM 16848 C CD1 . PHE E . 144 ? -66.001 -72.398 24.375 0.00 0 E -ATOM 16849 C CD2 . PHE E . 144 ? -64.265 -72.525 26.015 0.00 0 E -ATOM 16850 C CE1 . PHE E . 144 ? -66.141 -71.035 24.616 0.00 0 E -ATOM 16851 C CE2 . PHE E . 144 ? -64.405 -71.165 26.269 0.00 0 E -ATOM 16852 C CZ . PHE E . 144 ? -65.345 -70.420 25.569 0.00 0 E -ATOM 16853 N N . TYR E . 145 ? -65.156 -75.195 21.697 0.00 0 E -ATOM 16854 C CA . TYR E . 145 ? -65.799 -74.803 20.459 0.00 0 E -ATOM 16855 C C . TYR E . 145 ? -67.170 -75.469 20.575 0.00 0 E -ATOM 16856 O O . TYR E . 145 ? -67.273 -76.535 21.189 0.00 0 E -ATOM 16857 C CB . TYR E . 145 ? -65.016 -75.301 19.216 0.00 0 E -ATOM 16858 C CG . TYR E . 145 ? -65.647 -74.809 17.926 0.00 0 E -ATOM 16859 C CD1 . TYR E . 145 ? -65.205 -73.630 17.311 0.00 0 E -ATOM 16860 C CD2 . TYR E . 145 ? -66.735 -75.489 17.350 0.00 0 E -ATOM 16861 C CE1 . TYR E . 145 ? -65.813 -73.150 16.158 0.00 0 E -ATOM 16862 C CE2 . TYR E . 145 ? -67.353 -75.012 16.205 0.00 0 E -ATOM 16863 C CZ . TYR E . 145 ? -66.890 -73.844 15.611 0.00 0 E -ATOM 16864 O OH . TYR E . 145 ? -67.510 -73.375 14.472 -4.29 0 E -ATOM 16865 N N . PRO E . 146 ? -68.239 -74.834 20.057 0.00 0 E -ATOM 16866 C CA . PRO E . 146 ? -68.321 -73.517 19.434 0.00 0 E -ATOM 16867 C C . PRO E . 146 ? -68.052 -72.341 20.376 0.00 0 E -ATOM 16868 O O . PRO E . 146 ? -67.768 -72.521 21.569 0.00 0 E -ATOM 16869 C CB . PRO E . 146 ? -69.768 -73.462 18.914 0.00 0 E -ATOM 16870 C CG . PRO E . 146 ? -70.515 -74.407 19.786 0.00 0 E -ATOM 16871 C CD . PRO E . 146 ? -69.547 -75.518 20.048 0.00 0 E -ATOM 16872 N N . LYS E . 147 ? -68.136 -71.150 19.785 -1.09 0 E -ATOM 16873 C CA . LYS E . 147 ? -67.975 -69.849 20.423 0.00 0 E -ATOM 16874 C C . LYS E . 147 ? -68.817 -69.707 21.704 0.00 0 E -ATOM 16875 O O . LYS E . 147 ? -68.286 -69.566 22.807 -6.43 0 E -ATOM 16876 C CB . LYS E . 147 ? -68.429 -68.805 19.397 0.00 0 E -ATOM 16877 C CG . LYS E . 147 ? -67.712 -67.473 19.412 0.00 0 E -ATOM 16878 C CD . LYS E . 147 ? -68.262 -66.585 18.306 0.00 0 E -ATOM 16879 C CE . LYS E . 147 ? -67.534 -65.257 18.287 0.00 0 E -ATOM 16880 N NZ . LYS E . 147 ? -68.067 -64.395 17.199 -2.77 0 E -ATOM 16881 N N . ASP E . 148 ? -70.135 -69.772 21.535 0.00 0 E -ATOM 16882 C CA . ASP E . 148 ? -71.086 -69.425 22.575 0.00 0 E -ATOM 16883 C C . ASP E . 148 ? -70.923 -70.210 23.850 0.00 0 E -ATOM 16884 O O . ASP E . 148 ? -70.748 -71.428 23.835 -3.21 0 E -ATOM 16885 C CB . ASP E . 148 ? -72.505 -69.560 22.045 0.00 0 E -ATOM 16886 C CG . ASP E . 148 ? -72.748 -68.661 20.856 0.00 0 E -ATOM 16887 O OD1 . ASP E . 148 ? -72.665 -67.423 21.024 -0.95 0 E -ATOM 16888 O OD2 . ASP E . 148 ? -72.989 -69.189 19.748 0.00 0 E -ATOM 16889 N N . ILE E . 149 ? -70.978 -69.488 24.960 -2.19 0 E -ATOM 16890 C CA . ILE E . 149 ? -70.866 -70.081 26.276 0.00 0 E -ATOM 16891 C C . ILE E . 149 ? -71.639 -69.197 27.241 0.00 0 E -ATOM 16892 O O . ILE E . 149 ? -71.977 -68.072 26.900 -2.69 0 E -ATOM 16893 C CB . ILE E . 149 ? -69.382 -70.263 26.678 0.00 0 E -ATOM 16894 C CG1 . ILE E . 149 ? -69.252 -71.245 27.854 0.00 0 E -ATOM 16895 C CG2 . ILE E . 149 ? -68.691 -68.909 26.890 0.00 0 E -ATOM 16896 C CD1 . ILE E . 149 ? -67.916 -71.952 27.918 0.00 0 E -ATOM 16897 N N . ASN E . 150 ? -71.937 -69.717 28.427 0.00 0 E -ATOM 16898 C CA . ASN E . 150 ? -72.700 -68.981 29.429 0.00 0 E -ATOM 16899 C C . ASN E . 150 ? -72.219 -69.298 30.834 0.00 0 E -ATOM 16900 O O . ASN E . 150 ? -72.148 -70.467 31.220 0.00 0 E -ATOM 16901 C CB . ASN E . 150 ? -74.184 -69.314 29.303 0.00 0 E -ATOM 16902 C CG . ASN E . 150 ? -75.073 -68.122 29.581 0.00 0 E -ATOM 16903 O OD1 . ASN E . 150 ? -75.211 -67.230 28.738 0.00 0 E -ATOM 16904 N ND2 . ASN E . 150 ? -75.692 -68.102 30.759 -3.45 0 E -ATOM 16905 N N . VAL E . 151 ? -71.884 -68.260 31.596 -0.84 0 E -ATOM 16906 C CA . VAL E . 151 ? -71.424 -68.449 32.977 0.00 0 E -ATOM 16907 C C . VAL E . 151 ? -72.416 -67.931 34.022 0.00 0 E -ATOM 16908 O O . VAL E . 151 ? -72.951 -66.820 33.911 0.00 0 E -ATOM 16909 C CB . VAL E . 151 ? -70.030 -67.847 33.214 0.00 0 E -ATOM 16910 C CG1 . VAL E . 151 ? -69.469 -68.313 34.544 0.00 0 E -ATOM 16911 C CG2 . VAL E . 151 ? -69.088 -68.265 32.104 0.00 0 E -ATOM 16912 N N . LYS E . 152 ? -72.684 -68.775 35.012 0.00 0 E -ATOM 16913 C CA . LYS E . 152 ? -73.462 -68.401 36.175 0.00 0 E -ATOM 16914 C C . LYS E . 152 ? -72.500 -68.406 37.329 0.00 0 E -ATOM 16915 O O . LYS E . 152 ? -71.686 -69.326 37.465 0.00 0 E -ATOM 16916 C CB . LYS E . 152 ? -74.540 -69.441 36.470 0.00 0 E -ATOM 16917 C CG . LYS E . 152 ? -75.951 -69.092 36.027 0.00 0 E -ATOM 16918 C CD . LYS E . 152 ? -76.958 -69.791 36.934 0.00 0 E -ATOM 16919 C CE . LYS E . 152 ? -78.131 -70.375 36.162 0.00 0 E -ATOM 16920 N NZ . LYS E . 152 ? -78.872 -69.373 35.347 -9.84 0 E -ATOM 16921 N N . TRP E . 153 ? -72.585 -67.388 38.171 -4.37 0 E -ATOM 16922 C CA . TRP E . 153 ? -71.889 -67.436 39.445 0.00 0 E -ATOM 16923 C C . TRP E . 153 ? -72.849 -67.746 40.556 0.00 0 E -ATOM 16924 O O . TRP E . 153 ? -73.989 -67.272 40.568 0.00 0 E -ATOM 16925 C CB . TRP E . 153 ? -71.152 -66.145 39.689 0.00 0 E -ATOM 16926 C CG . TRP E . 153 ? -69.776 -66.145 39.085 0.00 0 E -ATOM 16927 C CD1 . TRP E . 153 ? -69.381 -65.606 37.866 0.00 0 E -ATOM 16928 C CD2 . TRP E . 153 ? -68.551 -66.714 39.662 0.00 0 E -ATOM 16929 N NE1 . TRP E . 153 ? -68.036 -65.798 37.658 0.00 0 E -ATOM 16930 C CE2 . TRP E . 153 ? -67.481 -66.452 38.693 0.00 0 E -ATOM 16931 C CE3 . TRP E . 153 ? -68.245 -67.388 40.838 0.00 0 E -ATOM 16932 C CZ2 . TRP E . 153 ? -66.176 -66.848 38.917 0.00 0 E -ATOM 16933 C CZ3 . TRP E . 153 ? -66.921 -67.786 41.049 0.00 0 E -ATOM 16934 C CH2 . TRP E . 153 ? -65.912 -67.517 40.112 0.00 0 E -ATOM 16935 N N . LYS E . 154 ? -72.410 -68.582 41.486 0.00 0 E -ATOM 16936 C CA . LYS E . 154 ? -73.234 -68.924 42.631 0.00 0 E -ATOM 16937 C C . LYS E . 154 ? -72.446 -68.821 43.927 0.00 0 E -ATOM 16938 O O . LYS E . 154 ? -71.352 -69.399 44.058 0.00 0 E -ATOM 16939 C CB . LYS E . 154 ? -73.854 -70.309 42.474 0.00 0 E -ATOM 16940 C CG . LYS E . 154 ? -74.967 -70.366 41.443 0.00 0 E -ATOM 16941 C CD . LYS E . 154 ? -75.777 -71.647 41.534 0.00 0 E -ATOM 16942 C CE . LYS E . 154 ? -76.978 -71.577 40.605 0.00 0 E -ATOM 16943 N NZ . LYS E . 154 ? -78.107 -72.433 41.071 0.00 0 E -ATOM 16944 N N . ILE E . 155 ? -73.001 -68.057 44.870 0.00 0 E -ATOM 16945 C CA . ILE E . 155 ? -72.433 -67.941 46.207 0.00 0 E -ATOM 16946 C C . ILE E . 155 ? -73.384 -68.557 47.216 0.00 0 E -ATOM 16947 O O . ILE E . 155 ? -74.499 -68.073 47.389 -4.29 0 E -ATOM 16948 C CB . ILE E . 155 ? -72.166 -66.480 46.596 0.00 0 E -ATOM 16949 C CG1 . ILE E . 155 ? -71.334 -65.785 45.515 0.00 0 E -ATOM 16950 C CG2 . ILE E . 155 ? -71.471 -66.432 47.953 0.00 0 E -ATOM 16951 C CD1 . ILE E . 155 ? -71.201 -64.291 45.697 0.00 0 E -ATOM 16952 N N . ASP E . 156 ? -72.931 -69.617 47.881 0.00 0 E -ATOM 16953 C CA . ASP E . 156 ? -73.755 -70.360 48.850 0.00 0 E -ATOM 16954 C C . ASP E . 156 ? -75.105 -70.806 48.266 0.00 0 E -ATOM 16955 O O . ASP E . 156 ? -76.149 -70.677 48.902 -1.48 0 E -ATOM 16956 C CB . ASP E . 156 ? -73.945 -69.560 50.151 0.00 0 E -ATOM 16957 C CG . ASP E . 156 ? -72.677 -69.508 51.002 0.00 0 E -ATOM 16958 O OD1 . ASP E . 156 ? -71.775 -70.360 50.792 0.00 0 E -ATOM 16959 O OD2 . ASP E . 156 ? -72.584 -68.618 51.885 0.00 0 E -ATOM 16960 N N . GLY E . 157 ? -75.075 -71.318 47.042 -1.09 0 E -ATOM 16961 C CA . GLY E . 157 ? -76.262 -71.885 46.427 0.00 0 E -ATOM 16962 C C . GLY E . 157 ? -77.048 -70.959 45.517 0.00 0 E -ATOM 16963 O O . GLY E . 157 ? -77.753 -71.431 44.617 0.00 0 E -ATOM 16964 N N . SER E . 158 ? -76.951 -69.646 45.730 0.00 0 E -ATOM 16965 C CA . SER E . 158 ? -77.784 -68.729 44.948 0.00 0 E -ATOM 16966 C C . SER E . 158 ? -77.025 -67.897 43.917 0.00 0 E -ATOM 16967 O O . SER E . 158 ? -75.865 -67.536 44.118 0.00 0 E -ATOM 16968 C CB . SER E . 158 ? -78.672 -67.868 45.848 0.00 0 E -ATOM 16969 O OG . SER E . 158 ? -77.907 -67.179 46.806 0.00 0 E -ATOM 16970 N N . GLU E . 159 ? -77.705 -67.614 42.806 0.00 0 E -ATOM 16971 C CA . GLU E . 159 ? -77.117 -66.929 41.664 0.00 0 E -ATOM 16972 C C . GLU E . 159 ? -76.806 -65.496 42.007 0.00 0 E -ATOM 16973 O O . GLU E . 159 ? -77.607 -64.823 42.648 -1.21 0 E -ATOM 16974 C CB . GLU E . 159 ? -78.061 -66.972 40.462 0.00 0 E -ATOM 16975 C CG . GLU E . 159 ? -77.468 -66.362 39.199 0.00 0 E -ATOM 16976 C CD . GLU E . 159 ? -78.265 -66.689 37.954 0.00 0 E -ATOM 16977 O OE1 . GLU E . 159 ? -79.171 -67.549 38.039 0.00 0 E -ATOM 16978 O OE2 . GLU E . 159 ? -77.979 -66.092 36.889 -2.28 0 E -ATOM 16979 N N . ARG E . 160 ? -75.640 -65.035 41.574 0.00 0 E -ATOM 16980 C CA . ARG E . 160 ? -75.221 -63.674 41.836 0.00 0 E -ATOM 16981 C C . ARG E . 160 ? -74.500 -63.076 40.622 0.00 0 E -ATOM 16982 O O . ARG E . 160 ? -73.372 -63.463 40.317 -1.07 0 E -ATOM 16983 C CB . ARG E . 160 ? -74.321 -63.630 43.090 0.00 0 E -ATOM 16984 C CG . ARG E . 160 ? -74.992 -64.082 44.386 0.00 0 E -ATOM 16985 C CD . ARG E . 160 ? -75.776 -62.957 45.044 0.00 0 E -ATOM 16986 N NE . ARG E . 160 ? -77.181 -63.297 45.322 0.00 0 E -ATOM 16987 C CZ . ARG E . 160 ? -77.628 -63.916 46.418 0.00 0 E -ATOM 16988 N NH1 . ARG E . 160 ? -76.793 -64.311 47.371 -3.45 0 E -ATOM 16989 N NH2 . ARG E . 160 ? -78.923 -64.148 46.562 0.00 0 E -ATOM 16990 N N . GLN E . 161 ? -75.154 -62.148 39.924 -3.28 0 E -ATOM 16991 C CA . GLN E . 161 ? -74.490 -61.387 38.869 0.00 0 E -ATOM 16992 C C . GLN E . 161 ? -74.141 -60.022 39.413 0.00 0 E -ATOM 16993 O O . GLN E . 161 ? -75.035 -59.196 39.572 -0.54 0 E -ATOM 16994 C CB . GLN E . 161 ? -75.385 -61.188 37.636 0.00 0 E -ATOM 16995 C CG . GLN E . 161 ? -76.128 -62.417 37.131 0.00 0 E -ATOM 16996 C CD . GLN E . 161 ? -77.630 -62.317 37.335 0.00 0 E -ATOM 16997 O OE1 . GLN E . 161 ? -78.148 -61.269 37.726 0.00 0 E -ATOM 16998 N NE2 . GLN E . 161 ? -78.339 -63.407 37.060 -0.84 0 E -ATOM 16999 N N . ASN E . 162 ? -72.868 -59.768 39.711 -1.09 0 E -ATOM 17000 C CA . ASN E . 162 ? -72.478 -58.425 40.160 0.00 0 E -ATOM 17001 C C . ASN E . 162 ? -71.035 -57.986 39.951 0.00 0 E -ATOM 17002 O O . ASN E . 162 ? -70.749 -57.245 39.009 -0.14 0 E -ATOM 17003 C CB . ASN E . 162 ? -72.914 -58.154 41.601 0.00 0 E -ATOM 17004 C CG . ASN E . 162 ? -73.918 -57.016 41.707 0.00 0 E -ATOM 17005 O OD1 . ASN E . 162 ? -74.177 -56.295 40.731 -4.69 0 E -ATOM 17006 N ND2 . ASN E . 162 ? -74.477 -56.835 42.905 0.00 0 E -ATOM 17007 N N . GLY E . 163 ? -70.132 -58.411 40.830 -2.19 0 E -ATOM 17008 C CA . GLY E . 163 ? -68.735 -58.000 40.718 0.00 0 E -ATOM 17009 C C . GLY E . 163 ? -68.001 -58.906 39.760 0.00 0 E -ATOM 17010 O O . GLY E . 163 ? -66.841 -59.260 39.999 -1.07 0 E -ATOM 17011 N N . VAL E . 164 ? -68.696 -59.284 38.683 0.00 0 E -ATOM 17012 C CA . VAL E . 164 ? -68.216 -60.245 37.691 0.00 0 E -ATOM 17013 C C . VAL E . 164 ? -67.606 -59.493 36.507 0.00 0 E -ATOM 17014 O O . VAL E . 164 ? -68.166 -58.504 36.036 -0.95 0 E -ATOM 17015 C CB . VAL E . 164 ? -69.363 -61.142 37.149 0.00 0 E -ATOM 17016 C CG1 . VAL E . 164 ? -68.813 -62.277 36.305 0.00 0 E -ATOM 17017 C CG2 . VAL E . 164 ? -70.207 -61.720 38.265 0.00 0 E -ATOM 17018 N N . LEU E . 165 ? -66.455 -59.957 36.037 0.00 0 E -ATOM 17019 C CA . LEU E . 165 ? -65.870 -59.446 34.799 0.00 0 E -ATOM 17020 C C . LEU E . 165 ? -65.343 -60.576 33.907 0.00 0 E -ATOM 17021 O O . LEU E . 165 ? -64.531 -61.417 34.333 -1.07 0 E -ATOM 17022 C CB . LEU E . 165 ? -64.813 -58.355 35.061 0.00 0 E -ATOM 17023 C CG . LEU E . 165 ? -65.372 -56.932 35.276 0.00 0 E -ATOM 17024 C CD1 . LEU E . 165 ? -64.254 -55.932 35.504 0.00 0 E -ATOM 17025 C CD2 . LEU E . 165 ? -66.251 -56.454 34.125 0.00 0 E -ATOM 17026 N N . ASN E . 166 ? -65.841 -60.585 32.675 0.00 0 E -ATOM 17027 C CA . ASN E . 166 ? -65.553 -61.627 31.707 0.00 0 E -ATOM 17028 C C . ASN E . 166 ? -64.647 -61.139 30.579 0.00 0 E -ATOM 17029 O O . ASN E . 166 ? -64.730 -59.985 30.156 -3.62 0 E -ATOM 17030 C CB . ASN E . 166 ? -66.868 -62.144 31.128 0.00 0 E -ATOM 17031 C CG . ASN E . 166 ? -67.719 -62.849 32.158 0.00 0 E -ATOM 17032 O OD1 . ASN E . 166 ? -67.238 -63.220 33.221 0.00 0 E -ATOM 17033 N ND2 . ASN E . 166 ? -68.984 -63.056 31.840 0.00 0 E -ATOM 17034 N N . SER E . 167 ? -63.780 -62.019 30.096 0.00 0 E -ATOM 17035 C CA . SER E . 167 ? -62.934 -61.699 28.953 0.00 0 E -ATOM 17036 C C . SER E . 167 ? -62.822 -62.908 28.039 0.00 0 E -ATOM 17037 O O . SER E . 167 ? -62.640 -64.033 28.511 0.00 0 E -ATOM 17038 C CB . SER E . 167 ? -61.548 -61.241 29.413 0.00 0 E -ATOM 17039 O OG . SER E . 167 ? -60.741 -60.865 28.309 -0.40 0 E -ATOM 17040 N N . TRP E . 168 ? -62.945 -62.673 26.736 0.00 0 E -ATOM 17041 C CA . TRP E . 168 ? -62.829 -63.736 25.739 0.00 0 E -ATOM 17042 C C . TRP E . 168 ? -61.638 -63.504 24.865 0.00 0 E -ATOM 17043 O O . TRP E . 168 ? -61.349 -62.370 24.482 -2.28 0 E -ATOM 17044 C CB . TRP E . 168 ? -64.063 -63.788 24.862 0.00 0 E -ATOM 17045 C CG . TRP E . 168 ? -65.362 -63.965 25.599 0.00 0 E -ATOM 17046 C CD1 . TRP E . 168 ? -66.089 -65.141 25.768 0.00 0 E -ATOM 17047 C CD2 . TRP E . 168 ? -66.156 -62.928 26.275 0.00 0 E -ATOM 17048 N NE1 . TRP E . 168 ? -67.235 -64.913 26.488 -2.61 0 E -ATOM 17049 C CE2 . TRP E . 168 ? -67.339 -63.612 26.825 0.00 0 E -ATOM 17050 C CE3 . TRP E . 168 ? -66.011 -61.555 26.479 0.00 0 E -ATOM 17051 C CZ2 . TRP E . 168 ? -68.315 -62.934 27.537 0.00 0 E -ATOM 17052 C CZ3 . TRP E . 168 ? -67.004 -60.884 27.200 0.00 0 E -ATOM 17053 C CH2 . TRP E . 168 ? -68.128 -61.559 27.714 0.00 0 E -ATOM 17054 N N . THR E . 169 ? -60.932 -64.576 24.532 0.00 0 E -ATOM 17055 C CA . THR E . 169 ? -59.876 -64.503 23.535 0.00 0 E -ATOM 17056 C C . THR E . 169 ? -60.534 -64.652 22.176 0.00 0 E -ATOM 17057 O O . THR E . 169 ? -61.705 -65.030 22.083 -7.50 0 E -ATOM 17058 C CB . THR E . 169 ? -58.883 -65.659 23.681 0.00 0 E -ATOM 17059 O OG1 . THR E . 169 ? -59.602 -66.893 23.567 -3.21 0 E -ATOM 17060 C CG2 . THR E . 169 ? -58.160 -65.606 25.017 0.00 0 E -ATOM 17061 N N . ASP E . 170 ? -59.781 -64.341 21.125 -1.09 0 E -ATOM 17062 C CA . ASP E . 170 ? -60.198 -64.655 19.757 0.00 0 E -ATOM 17063 C C . ASP E . 170 ? -60.000 -66.141 19.496 0.00 0 E -ATOM 17064 O O . ASP E . 170 ? -59.364 -66.839 20.296 0.00 0 E -ATOM 17065 C CB . ASP E . 170 ? -59.365 -63.866 18.744 0.00 0 E -ATOM 17066 C CG . ASP E . 170 ? -59.393 -62.381 18.996 0.00 0 E -ATOM 17067 O OD1 . ASP E . 170 ? -60.504 -61.845 19.209 -0.54 0 E -ATOM 17068 O OD2 . ASP E . 170 ? -58.305 -61.756 18.974 -1.88 0 E -ATOM 17069 N N . GLN E . 171 ? -60.530 -66.622 18.373 -3.28 0 E -ATOM 17070 C CA . GLN E . 171 ? -60.264 -67.987 17.943 0.00 0 E -ATOM 17071 C C . GLN E . 171 ? -58.755 -68.217 17.901 0.00 0 E -ATOM 17072 O O . GLN E . 171 ? -58.017 -67.401 17.354 -1.21 0 E -ATOM 17073 C CB . GLN E . 171 ? -60.912 -68.264 16.584 0.00 0 E -ATOM 17074 C CG . GLN E . 171 ? -60.801 -69.711 16.116 0.00 0 E -ATOM 17075 C CD . GLN E . 171 ? -61.936 -70.132 15.189 0.00 0 E -ATOM 17076 O OE1 . GLN E . 171 ? -62.468 -71.237 15.304 0.00 0 E -ATOM 17077 N NE2 . GLN E . 171 ? -62.311 -69.252 14.269 0.00 0 E -ATOM 17078 N N . ASP E . 172 ? -58.307 -69.300 18.531 0.00 0 E -ATOM 17079 C CA . ASP E . 172 ? -56.907 -69.710 18.488 0.00 0 E -ATOM 17080 C C . ASP E . 172 ? -56.598 -70.229 17.080 0.00 0 E -ATOM 17081 O O . ASP E . 172 ? -57.288 -71.119 16.574 -1.07 0 E -ATOM 17082 C CB . ASP E . 172 ? -56.645 -70.803 19.531 0.00 0 E -ATOM 17083 C CG . ASP E . 172 ? -55.160 -71.057 19.764 0.00 0 E -ATOM 17084 O OD1 . ASP E . 172 ? -54.634 -72.083 19.283 -1.48 0 E -ATOM 17085 O OD2 . ASP E . 172 ? -54.514 -70.230 20.436 0.00 0 E -ATOM 17086 N N . SER E . 173 ? -55.579 -69.661 16.440 -2.19 0 E -ATOM 17087 C CA . SER E . 173 ? -55.240 -70.030 15.059 0.00 0 E -ATOM 17088 C C . SER E . 173 ? -54.585 -71.406 15.001 0.00 0 E -ATOM 17089 O O . SER E . 173 ? -54.738 -72.129 14.019 0.00 0 E -ATOM 17090 C CB . SER E . 173 ? -54.331 -68.982 14.419 0.00 0 E -ATOM 17091 O OG . SER E . 173 ? -53.254 -68.667 15.283 -0.14 0 E -ATOM 17092 N N . LYS E . 174 ? -53.875 -71.762 16.069 0.00 0 E -ATOM 17093 C CA . LYS E . 174 ? -53.197 -73.052 16.178 0.00 0 E -ATOM 17094 C C . LYS E . 174 ? -54.162 -74.248 16.296 0.00 0 E -ATOM 17095 O O . LYS E . 174 ? -53.846 -75.333 15.819 0.00 0 E -ATOM 17096 C CB . LYS E . 174 ? -52.234 -73.030 17.371 0.00 0 E -ATOM 17097 C CG . LYS E . 174 ? -51.088 -74.026 17.307 0.00 0 E -ATOM 17098 C CD . LYS E . 174 ? -49.779 -73.357 16.913 0.00 0 E -ATOM 17099 C CE . LYS E . 174 ? -48.630 -74.357 16.901 0.00 0 E -ATOM 17100 N NZ . LYS E . 174 ? -47.317 -73.683 16.709 0.00 0 E -ATOM 17101 N N . ASP E . 175 ? -55.325 -74.055 16.927 0.00 0 E -ATOM 17102 C CA . ASP E . 175 ? -56.284 -75.159 17.151 0.00 0 E -ATOM 17103 C C . ASP E . 175 ? -57.785 -74.828 16.999 0.00 0 E -ATOM 17104 O O . ASP E . 175 ? -58.629 -75.704 17.191 -1.48 0 E -ATOM 17105 C CB . ASP E . 175 ? -56.028 -75.835 18.509 0.00 0 E -ATOM 17106 C CG . ASP E . 175 ? -56.571 -75.031 19.692 0.00 0 E -ATOM 17107 O OD1 . ASP E . 175 ? -57.347 -74.062 19.489 0.00 0 E -ATOM 17108 O OD2 . ASP E . 175 ? -56.215 -75.381 20.840 0.00 0 E -ATOM 17109 N N . SER E . 176 ? -58.113 -73.575 16.684 0.00 0 E -ATOM 17110 C CA . SER E . 176 ? -59.505 -73.159 16.382 0.00 0 E -ATOM 17111 C C . SER E . 176 ? -60.463 -73.136 17.585 0.00 0 E -ATOM 17112 O O . SER E . 176 ? -61.669 -72.966 17.418 0.00 0 E -ATOM 17113 C CB . SER E . 176 ? -60.100 -73.996 15.238 0.00 0 E -ATOM 17114 O OG . SER E . 176 ? -59.467 -73.695 14.008 -6.17 0 E -ATOM 17115 N N . THR E . 177 ? -59.922 -73.303 18.788 0.00 0 E -ATOM 17116 C CA . THR E . 177 ? -60.733 -73.260 20.005 0.00 0 E -ATOM 17117 C C . THR E . 177 ? -60.797 -71.847 20.577 0.00 0 E -ATOM 17118 O O . THR E . 177 ? -59.996 -70.983 20.223 0.00 0 E -ATOM 17119 C CB . THR E . 177 ? -60.209 -74.223 21.104 0.00 0 E -ATOM 17120 O OG1 . THR E . 177 ? -58.943 -73.766 21.607 0.00 0 E -ATOM 17121 C CG2 . THR E . 177 ? -60.079 -75.641 20.581 0.00 0 E -ATOM 17122 N N . TYR E . 178 ? -61.749 -71.633 21.476 0.00 0 E -ATOM 17123 C CA . TYR E . 178 ? -61.912 -70.350 22.157 0.00 0 E -ATOM 17124 C C . TYR E . 178 ? -61.645 -70.478 23.645 0.00 0 E -ATOM 17125 O O . TYR E . 178 ? -61.734 -71.562 24.208 0.00 0 E -ATOM 17126 C CB . TYR E . 178 ? -63.327 -69.820 21.950 0.00 0 E -ATOM 17127 C CG . TYR E . 178 ? -63.631 -69.408 20.532 0.00 0 E -ATOM 17128 C CD1 . TYR E . 178 ? -63.657 -68.069 20.175 0.00 0 E -ATOM 17129 C CD2 . TYR E . 178 ? -63.902 -70.356 19.550 0.00 0 E -ATOM 17130 C CE1 . TYR E . 178 ? -63.946 -67.679 18.878 0.00 0 E -ATOM 17131 C CE2 . TYR E . 178 ? -64.191 -69.975 18.247 0.00 0 E -ATOM 17132 C CZ . TYR E . 178 ? -64.214 -68.635 17.916 0.00 0 E -ATOM 17133 O OH . TYR E . 178 ? -64.501 -68.242 16.630 0.00 0 E -ATOM 17134 N N . SER E . 179 ? -61.316 -69.368 24.285 0.00 0 E -ATOM 17135 C CA . SER E . 179 ? -61.211 -69.366 25.731 0.00 0 E -ATOM 17136 C C . SER E . 179 ? -61.885 -68.154 26.388 0.00 0 E -ATOM 17137 O O . SER E . 179 ? -62.122 -67.125 25.740 0.00 0 E -ATOM 17138 C CB . SER E . 179 ? -59.758 -69.551 26.161 0.00 0 E -ATOM 17139 O OG . SER E . 179 ? -59.323 -70.851 25.802 0.00 0 E -ATOM 17140 N N . MET E . 180 ? -62.217 -68.299 27.665 0.00 0 E -ATOM 17141 C CA . MET E . 180 ? -62.963 -67.281 28.392 0.00 0 E -ATOM 17142 C C . MET E . 180 ? -62.411 -67.210 29.783 0.00 0 E -ATOM 17143 O O . MET E . 180 ? -61.802 -68.168 30.246 0.00 0 E -ATOM 17144 C CB . MET E . 180 ? -64.438 -67.646 28.478 0.00 0 E -ATOM 17145 C CG . MET E . 180 ? -65.314 -66.526 28.989 0.00 0 E -ATOM 17146 S SD . MET E . 180 ? -66.873 -67.163 29.606 0.00 0 E -ATOM 17147 C CE . MET E . 180 ? -67.794 -65.636 29.800 0.00 0 E -ATOM 17148 N N . SER E . 181 ? -62.621 -66.078 30.448 0.00 0 E -ATOM 17149 C CA . SER E . 181 ? -62.137 -65.903 31.807 0.00 0 E -ATOM 17150 C C . SER E . 181 ? -63.082 -65.051 32.638 0.00 0 E -ATOM 17151 O O . SER E . 181 ? -63.169 -63.839 32.426 -1.07 0 E -ATOM 17152 C CB . SER E . 181 ? -60.747 -65.293 31.785 0.00 0 E -ATOM 17153 O OG . SER E . 181 ? -60.212 -65.233 33.087 -1.07 0 E -ATOM 17154 N N . SER E . 182 ? -63.766 -65.693 33.588 0.00 0 E -ATOM 17155 C CA . SER E . 182 ? -64.764 -65.044 34.447 0.00 0 E -ATOM 17156 C C . SER E . 182 ? -64.248 -64.796 35.870 0.00 0 E -ATOM 17157 O O . SER E . 182 ? -63.740 -65.712 36.526 0.00 0 E -ATOM 17158 C CB . SER E . 182 ? -66.020 -65.897 34.504 0.00 0 E -ATOM 17159 O OG . SER E . 182 ? -67.155 -65.095 34.711 0.00 0 E -ATOM 17160 N N . THR E . 183 ? -64.393 -63.558 36.347 0.00 0 E -ATOM 17161 C CA . THR E . 183 ? -63.789 -63.139 37.626 0.00 0 E -ATOM 17162 C C . THR E . 183 ? -64.746 -62.409 38.550 0.00 0 E -ATOM 17163 O O . THR E . 183 ? -65.144 -61.282 38.265 0.00 0 E -ATOM 17164 C CB . THR E . 183 ? -62.592 -62.204 37.403 0.00 0 E -ATOM 17165 O OG1 . THR E . 183 ? -61.744 -62.754 36.391 -1.48 0 E -ATOM 17166 C CG2 . THR E . 183 ? -61.813 -62.030 38.693 0.00 0 E -ATOM 17167 N N . LEU E . 184 ? -65.088 -63.046 39.667 0.00 0 E -ATOM 17168 C CA . LEU E . 184 ? -65.945 -62.422 40.674 0.00 0 E -ATOM 17169 C C . LEU E . 184 ? -65.088 -61.714 41.716 0.00 0 E -ATOM 17170 O O . LEU E . 184 ? -64.185 -62.312 42.304 0.00 0 E -ATOM 17171 C CB . LEU E . 184 ? -66.868 -63.448 41.334 0.00 0 E -ATOM 17172 C CG . LEU E . 184 ? -67.875 -62.925 42.359 0.00 0 E -ATOM 17173 C CD1 . LEU E . 184 ? -68.999 -62.114 41.715 0.00 0 E -ATOM 17174 C CD2 . LEU E . 184 ? -68.442 -64.094 43.139 0.00 0 E -ATOM 17175 N N . THR E . 185 ? -65.364 -60.430 41.920 0.00 0 E -ATOM 17176 C CA . THR E . 185 ? -64.575 -59.634 42.844 0.00 0 E -ATOM 17177 C C . THR E . 185 ? -65.468 -59.010 43.891 0.00 0 E -ATOM 17178 O O . THR E . 185 ? -66.416 -58.298 43.574 0.00 0 E -ATOM 17179 C CB . THR E . 185 ? -63.771 -58.536 42.126 0.00 0 E -ATOM 17180 O OG1 . THR E . 185 ? -63.109 -59.104 40.989 0.00 0 E -ATOM 17181 C CG2 . THR E . 185 ? -62.726 -57.936 43.060 0.00 0 E -ATOM 17182 N N . LEU E . 186 ? -65.162 -59.310 45.143 0.00 0 E -ATOM 17183 C CA . LEU E . 186 ? -65.836 -58.712 46.270 0.00 0 E -ATOM 17184 C C . LEU E . 186 ? -64.789 -57.993 47.111 0.00 0 E -ATOM 17185 O O . LEU E . 186 ? -63.593 -57.981 46.778 0.00 0 E -ATOM 17186 C CB . LEU E . 186 ? -66.510 -59.793 47.105 0.00 0 E -ATOM 17187 C CG . LEU E . 186 ? -67.285 -60.881 46.359 0.00 0 E -ATOM 17188 C CD1 . LEU E . 186 ? -67.728 -62.001 47.295 0.00 0 E -ATOM 17189 C CD2 . LEU E . 186 ? -68.466 -60.288 45.620 0.00 0 E -ATOM 17190 N N . THR E . 187 ? -65.247 -57.372 48.191 0.00 0 E -ATOM 17191 C CA . THR E . 187 ? -64.349 -56.924 49.239 0.00 0 E -ATOM 17192 C C . THR E . 187 ? -63.990 -58.178 50.041 0.00 0 E -ATOM 17193 O O . THR E . 187 ? -64.701 -59.182 49.957 0.00 0 E -ATOM 17194 C CB . THR E . 187 ? -65.053 -55.930 50.163 0.00 0 E -ATOM 17195 O OG1 . THR E . 187 ? -66.170 -56.582 50.780 -2.55 0 E -ATOM 17196 C CG2 . THR E . 187 ? -65.535 -54.716 49.376 0.00 0 E -ATOM 17197 N N . LYS E . 188 ? -62.901 -58.129 50.807 0.00 0 E -ATOM 17198 C CA . LYS E . 188 ? -62.565 -59.233 51.707 0.00 0 E -ATOM 17199 C C . LYS E . 188 ? -63.727 -59.532 52.670 0.00 0 E -ATOM 17200 O O . LYS E . 188 ? -64.148 -60.682 52.820 0.00 0 E -ATOM 17201 C CB . LYS E . 188 ? -61.261 -58.945 52.470 0.00 0 E -ATOM 17202 C CG . LYS E . 188 ? -60.925 -59.960 53.551 0.00 0 E -ATOM 17203 C CD . LYS E . 188 ? -59.422 -60.125 53.728 0.00 0 E -ATOM 17204 C CE . LYS E . 188 ? -58.806 -59.060 54.632 0.00 0 E -ATOM 17205 N NZ . LYS E . 188 ? -59.272 -59.144 56.043 0.00 0 E -ATOM 17206 N N . ASP E . 189 ? -64.260 -58.482 53.288 0.00 0 E -ATOM 17207 C CA . ASP E . 189 ? -65.295 -58.631 54.300 0.00 0 E -ATOM 17208 C C . ASP E . 189 ? -66.536 -59.291 53.739 0.00 0 E -ATOM 17209 O O . ASP E . 189 ? -67.073 -60.199 54.363 0.00 0 E -ATOM 17210 C CB . ASP E . 189 ? -65.602 -57.289 54.962 0.00 0 E -ATOM 17211 C CG . ASP E . 189 ? -64.412 -56.757 55.769 0.00 0 E -ATOM 17212 O OD1 . ASP E . 189 ? -63.763 -55.786 55.311 -2.69 0 E -ATOM 17213 O OD2 . ASP E . 189 ? -64.102 -57.328 56.847 0.00 0 E -ATOM 17214 N N . GLU E . 190 ? -66.968 -58.871 52.549 -1.09 0 E -ATOM 17215 C CA . GLU E . 190 ? -68.071 -59.554 51.865 0.00 0 E -ATOM 17216 C C . GLU E . 190 ? -67.736 -61.014 51.576 0.00 0 E -ATOM 17217 O O . GLU E . 190 ? -68.534 -61.921 51.846 0.00 0 E -ATOM 17218 C CB . GLU E . 190 ? -68.472 -58.838 50.581 0.00 0 E -ATOM 17219 C CG . GLU E . 190 ? -69.783 -58.082 50.707 0.00 0 E -ATOM 17220 C CD . GLU E . 190 ? -70.992 -58.997 50.862 0.00 0 E -ATOM 17221 O OE1 . GLU E . 190 ? -70.895 -60.221 50.609 -2.55 0 E -ATOM 17222 O OE2 . GLU E . 190 ? -72.060 -58.484 51.242 0.00 0 E -ATOM 17223 N N . TYR E . 191 ? -66.536 -61.228 51.050 0.00 0 E -ATOM 17224 C CA . TYR E . 191 ? -66.051 -62.561 50.761 0.00 0 E -ATOM 17225 C C . TYR E . 191 ? -66.114 -63.434 52.005 0.00 0 E -ATOM 17226 O O . TYR E . 191 ? -66.488 -64.610 51.928 0.00 0 E -ATOM 17227 C CB . TYR E . 191 ? -64.621 -62.491 50.207 0.00 0 E -ATOM 17228 C CG . TYR E . 191 ? -63.926 -63.821 50.037 0.00 0 E -ATOM 17229 C CD1 . TYR E . 191 ? -64.292 -64.694 49.019 0.00 0 E -ATOM 17230 C CD2 . TYR E . 191 ? -62.893 -64.203 50.893 0.00 0 E -ATOM 17231 C CE1 . TYR E . 191 ? -63.654 -65.915 48.867 0.00 0 E -ATOM 17232 C CE2 . TYR E . 191 ? -62.248 -65.421 50.741 0.00 0 E -ATOM 17233 C CZ . TYR E . 191 ? -62.629 -66.266 49.727 0.00 0 E -ATOM 17234 O OH . TYR E . 191 ? -62.005 -67.472 49.573 -2.14 0 E -ATOM 17235 N N . GLU E . 192 ? -65.767 -62.861 53.155 0.00 0 E -ATOM 17236 C CA . GLU E . 192 ? -65.647 -63.665 54.376 0.00 0 E -ATOM 17237 C C . GLU E . 192 ? -66.987 -63.899 55.094 0.00 0 E -ATOM 17238 O O . GLU E . 192 ? -67.019 -64.362 56.228 0.00 0 E -ATOM 17239 C CB . GLU E . 192 ? -64.556 -63.107 55.294 0.00 0 E -ATOM 17240 C CG . GLU E . 192 ? -63.162 -63.324 54.718 0.00 0 E -ATOM 17241 C CD . GLU E . 192 ? -62.035 -62.742 55.563 0.00 0 E -ATOM 17242 O OE1 . GLU E . 192 ? -62.283 -61.838 56.392 -1.62 0 E -ATOM 17243 O OE2 . GLU E . 192 ? -60.880 -63.192 55.388 0.00 0 E -ATOM 17244 N N . ARG E . 193 ? -68.079 -63.613 54.389 0.00 0 E -ATOM 17245 C CA . ARG E . 193 ? -69.427 -63.805 54.890 0.00 0 E -ATOM 17246 C C . ARG E . 193 ? -70.145 -64.885 54.127 0.00 0 E -ATOM 17247 O O . ARG E . 193 ? -71.359 -64.978 54.197 0.00 0 E -ATOM 17248 C CB . ARG E . 193 ? -70.232 -62.518 54.722 0.00 0 E -ATOM 17249 C CG . ARG E . 193 ? -69.905 -61.426 55.717 0.00 0 E -ATOM 17250 C CD . ARG E . 193 ? -70.330 -60.083 55.172 0.00 0 E -ATOM 17251 N NE . ARG E . 193 ? -70.682 -59.177 56.251 -1.51 0 E -ATOM 17252 C CZ . ARG E . 193 ? -71.908 -59.062 56.755 0.00 0 E -ATOM 17253 N NH1 . ARG E . 193 ? -72.915 -59.793 56.287 -1.01 0 E -ATOM 17254 N NH2 . ARG E . 193 ? -72.129 -58.202 57.731 0.00 0 E -ATOM 17255 N N . HIS E . 194 ? -69.415 -65.671 53.353 0.00 0 E -ATOM 17256 C CA . HIS E . 194 ? -70.015 -66.760 52.576 0.00 0 E -ATOM 17257 C C . HIS E . 194 ? -69.046 -67.913 52.516 0.00 0 E -ATOM 17258 O O . HIS E . 194 ? -67.844 -67.746 52.796 0.00 0 E -ATOM 17259 C CB . HIS E . 194 ? -70.412 -66.285 51.183 0.00 0 E -ATOM 17260 C CG . HIS E . 194 ? -71.154 -64.961 51.175 0.00 0 E -ATOM 17261 N ND1 . HIS E . 194 ? -72.476 -64.864 51.436 -3.70 0 E -ATOM 17262 C CD2 . HIS E . 194 ? -70.701 -63.657 50.940 0.00 0 E -ATOM 17263 C CE1 . HIS E . 194 ? -72.851 -63.571 51.371 0.00 0 E -ATOM 17264 N NE2 . HIS E . 194 ? -71.761 -62.833 51.070 -3.28 0 E -ATOM 17265 N N . ASN E . 195 ? -69.551 -69.101 52.185 0.00 0 E -ATOM 17266 C CA . ASN E . 195 ? -68.716 -70.297 52.228 0.00 0 E -ATOM 17267 C C . ASN E . 195 ? -68.325 -70.828 50.859 0.00 0 E -ATOM 17268 O O . ASN E . 195 ? -67.146 -70.913 50.551 0.00 0 E -ATOM 17269 C CB . ASN E . 195 ? -69.354 -71.397 53.086 0.00 0 E -ATOM 17270 C CG . ASN E . 195 ? -68.496 -72.658 53.163 0.00 0 E -ATOM 17271 O OD1 . ASN E . 195 ? -67.262 -72.611 53.346 0.00 0 E -ATOM 17272 N ND2 . ASN E . 195 ? -69.151 -73.803 53.021 -5.21 0 E -ATOM 17273 N N . SER E . 196 ? -69.311 -71.179 50.046 0.00 0 E -ATOM 17274 C CA . SER E . 196 ? -69.046 -71.798 48.752 0.00 0 E -ATOM 17275 C C . SER E . 196 ? -69.232 -70.836 47.576 0.00 0 E -ATOM 17276 O O . SER E . 196 ? -70.192 -70.058 47.520 0.00 0 E -ATOM 17277 C CB . SER E . 196 ? -69.917 -73.041 48.564 0.00 0 E -ATOM 17278 O OG . SER E . 196 ? -71.231 -72.701 48.137 -1.62 0 E -ATOM 17279 N N . TYR E . 197 ? -68.296 -70.909 46.638 0.00 0 E -ATOM 17280 C CA . TYR E . 197 ? -68.346 -70.131 45.414 0.00 0 E -ATOM 17281 C C . TYR E . 197 ? -68.302 -71.097 44.257 0.00 0 E -ATOM 17282 O O . TYR E . 197 ? -67.511 -72.038 44.268 0.00 0 E -ATOM 17283 C CB . TYR E . 197 ? -67.176 -69.154 45.362 0.00 0 E -ATOM 17284 C CG . TYR E . 197 ? -67.220 -68.147 46.486 0.00 0 E -ATOM 17285 C CD1 . TYR E . 197 ? -66.720 -68.469 47.752 0.00 0 E -ATOM 17286 C CD2 . TYR E . 197 ? -67.787 -66.884 46.295 0.00 0 E -ATOM 17287 C CE1 . TYR E . 197 ? -66.763 -67.556 48.794 0.00 0 E -ATOM 17288 C CE2 . TYR E . 197 ? -67.844 -65.966 47.333 0.00 0 E -ATOM 17289 C CZ . TYR E . 197 ? -67.326 -66.305 48.581 0.00 0 E -ATOM 17290 O OH . TYR E . 197 ? -67.372 -65.406 49.618 0.00 0 E -ATOM 17291 N N . THR E . 198 ? -69.158 -70.857 43.267 0.00 0 E -ATOM 17292 C CA . THR E . 198 ? -69.411 -71.805 42.190 0.00 0 E -ATOM 17293 C C . THR E . 198 ? -69.498 -71.103 40.845 0.00 0 E -ATOM 17294 O O . THR E . 198 ? -70.252 -70.139 40.708 0.00 0 E -ATOM 17295 C CB . THR E . 198 ? -70.753 -72.519 42.450 0.00 0 E -ATOM 17296 O OG1 . THR E . 198 ? -70.639 -73.325 43.627 0.00 0 E -ATOM 17297 C CG2 . THR E . 198 ? -71.184 -73.388 41.267 0.00 0 E -ATOM 17298 N N . CYS E . 199 ? -68.743 -71.566 39.847 0.00 0 E -ATOM 17299 C CA . CYS E . 199 ? -69.044 -71.156 38.462 0.00 0 E -ATOM 17300 C C . CYS E . 199 ? -69.639 -72.277 37.639 0.00 0 E -ATOM 17301 O O . CYS E . 199 ? -69.155 -73.409 37.669 0.00 0 E -ATOM 17302 C CB . CYS E . 199 ? -67.882 -70.448 37.728 0.00 0 E -ATOM 17303 S SG . CYS E . 199 ? -66.233 -71.163 37.861 0.00 0 E -ATOM 17304 N N . GLU E . 200 ? -70.709 -71.938 36.924 0.00 0 E -ATOM 17305 C CA . GLU E . 200 ? -71.452 -72.885 36.101 0.00 0 E -ATOM 17306 C C . GLU E . 200 ? -71.407 -72.515 34.626 0.00 0 E -ATOM 17307 O O . GLU E . 200 ? -72.094 -71.592 34.183 0.00 0 E -ATOM 17308 C CB . GLU E . 200 ? -72.905 -72.995 36.571 0.00 0 E -ATOM 17309 C CG . GLU E . 200 ? -73.057 -73.703 37.907 0.00 0 E -ATOM 17310 C CD . GLU E . 200 ? -74.504 -73.845 38.353 0.00 0 E -ATOM 17311 O OE1 . GLU E . 200 ? -75.427 -73.684 37.513 -4.29 0 E -ATOM 17312 O OE2 . GLU E . 200 ? -74.715 -74.124 39.554 0.00 0 E -ATOM 17313 N N . ALA E . 201 ? -70.591 -73.248 33.876 0.00 0 E -ATOM 17314 C CA . ALA E . 201 ? -70.506 -73.089 32.432 0.00 0 E -ATOM 17315 C C . ALA E . 201 ? -71.562 -73.956 31.783 0.00 0 E -ATOM 17316 O O . ALA E . 201 ? -71.509 -75.188 31.879 0.00 0 E -ATOM 17317 C CB . ALA E . 201 ? -69.124 -73.486 31.932 0.00 0 E -ATOM 17318 N N . THR E . 202 ? -72.537 -73.309 31.153 0.00 0 E -ATOM 17319 C CA . THR E . 202 ? -73.514 -74.013 30.332 0.00 0 E -ATOM 17320 C C . THR E . 202 ? -73.115 -73.839 28.873 0.00 0 E -ATOM 17321 O O . THR E . 202 ? -73.139 -72.728 28.330 0.00 0 E -ATOM 17322 C CB . THR E . 202 ? -74.963 -73.534 30.567 0.00 0 E -ATOM 17323 O OG1 . THR E . 202 ? -75.000 -72.105 30.596 -2.55 0 E -ATOM 17324 C CG2 . THR E . 202 ? -75.503 -74.069 31.887 0.00 0 E -ATOM 17325 N N . HIS E . 203 ? -72.735 -74.955 28.260 -1.09 0 E -ATOM 17326 C CA . HIS E . 203 ? -72.200 -74.989 26.910 0.00 0 E -ATOM 17327 C C . HIS E . 203 ? -72.708 -76.230 26.241 0.00 0 E -ATOM 17328 O O . HIS E . 203 ? -72.872 -77.258 26.897 0.00 0 E -ATOM 17329 C CB . HIS E . 203 ? -70.671 -74.993 26.975 0.00 0 E -ATOM 17330 C CG . HIS E . 203 ? -69.994 -75.065 25.625 0.00 0 E -ATOM 17331 N ND1 . HIS E . 203 ? -68.902 -75.813 25.410 0.00 0 E -ATOM 17332 C CD2 . HIS E . 203 ? -70.300 -74.454 24.408 0.00 0 E -ATOM 17333 C CE1 . HIS E . 203 ? -68.518 -75.685 24.127 0.00 0 E -ATOM 17334 N NE2 . HIS E . 203 ? -69.377 -74.854 23.516 0.00 0 E -ATOM 17335 N N . LYS E . 204 ? -72.951 -76.153 24.934 -1.09 0 E -ATOM 17336 C CA . LYS E . 204 ? -73.553 -77.261 24.177 0.00 0 E -ATOM 17337 C C . LYS E . 204 ? -72.926 -78.643 24.366 0.00 0 E -ATOM 17338 O O . LYS E . 204 ? -73.645 -79.653 24.398 -1.21 0 E -ATOM 17339 C CB . LYS E . 204 ? -73.647 -76.925 22.692 0.00 0 E -ATOM 17340 C CG . LYS E . 204 ? -75.080 -76.931 22.210 0.00 0 E -ATOM 17341 C CD . LYS E . 204 ? -75.516 -75.589 21.644 0.00 0 E -ATOM 17342 C CE . LYS E . 204 ? -77.027 -75.566 21.457 0.00 0 E -ATOM 17343 N NZ . LYS E . 204 ? -77.526 -74.220 21.068 0.00 0 E -ATOM 17344 N N . THR E . 205 ? -71.601 -78.684 24.508 0.00 0 E -ATOM 17345 C CA . THR E . 205 ? -70.871 -79.952 24.609 0.00 0 E -ATOM 17346 C C . THR E . 205 ? -71.407 -80.877 25.706 0.00 0 E -ATOM 17347 O O . THR E . 205 ? -71.227 -82.095 25.638 0.00 0 E -ATOM 17348 C CB . THR E . 205 ? -69.354 -79.732 24.791 0.00 0 E -ATOM 17349 O OG1 . THR E . 205 ? -69.113 -78.768 25.826 0.00 0 E -ATOM 17350 C CG2 . THR E . 205 ? -68.744 -79.243 23.502 0.00 0 E -ATOM 17351 N N . SER E . 206 ? -72.068 -80.288 26.704 0.00 0 E -ATOM 17352 C CA . SER E . 206 ? -72.686 -81.042 27.802 0.00 0 E -ATOM 17353 C C . SER E . 206 ? -74.162 -80.681 27.950 0.00 0 E -ATOM 17354 O O . SER E . 206 ? -74.557 -79.534 27.739 0.00 0 E -ATOM 17355 C CB . SER E . 206 ? -71.945 -80.793 29.120 0.00 0 E -ATOM 17356 O OG . SER E . 206 ? -72.489 -81.574 30.171 -0.54 0 E -ATOM 17357 N N . THR E . 207 ? -74.974 -81.668 28.310 -0.42 0 E -ATOM 17358 C CA . THR E . 207 ? -76.422 -81.465 28.452 0.00 0 E -ATOM 17359 C C . THR E . 207 ? -76.776 -80.722 29.759 0.00 0 E -ATOM 17360 O O . THR E . 207 ? -77.696 -79.899 29.785 -4.02 0 E -ATOM 17361 C CB . THR E . 207 ? -77.206 -82.793 28.304 0.00 0 E -ATOM 17362 O OG1 . THR E . 207 ? -76.651 -83.790 29.172 -0.95 0 E -ATOM 17363 C CG2 . THR E . 207 ? -77.132 -83.303 26.866 0.00 0 E -ATOM 17364 N N . SER E . 208 ? -76.018 -81.008 30.819 0.00 0 E -ATOM 17365 C CA . SER E . 208 ? -76.149 -80.319 32.094 0.00 0 E -ATOM 17366 C C . SER E . 208 ? -74.873 -79.487 32.399 0.00 0 E -ATOM 17367 O O . SER E . 208 ? -73.823 -79.722 31.785 0.00 0 E -ATOM 17368 C CB . SER E . 208 ? -76.459 -81.328 33.206 0.00 0 E -ATOM 17369 O OG . SER E . 208 ? -75.273 -81.804 33.819 0.00 0 E -ATOM 17370 N N . PRO E . 209 ? -74.955 -78.523 33.353 0.00 0 E -ATOM 17371 C CA . PRO E . 209 ? -73.882 -77.543 33.484 0.00 0 E -ATOM 17372 C C . PRO E . 209 ? -72.600 -78.142 34.036 0.00 0 E -ATOM 17373 O O . PRO E . 209 ? -72.637 -79.160 34.737 0.00 0 E -ATOM 17374 C CB . PRO E . 209 ? -74.444 -76.527 34.496 0.00 0 E -ATOM 17375 C CG . PRO E . 209 ? -75.878 -76.886 34.688 0.00 0 E -ATOM 17376 C CD . PRO E . 209 ? -75.941 -78.354 34.434 0.00 0 E -ATOM 17377 N N . ILE E . 210 ? -71.477 -77.514 33.701 0.00 0 E -ATOM 17378 C CA . ILE E . 210 ? -70.216 -77.857 34.322 0.00 0 E -ATOM 17379 C C . ILE E . 210 ? -70.055 -76.947 35.528 0.00 0 E -ATOM 17380 O O . ILE E . 210 ? -70.259 -75.729 35.442 0.00 0 E -ATOM 17381 C CB . ILE E . 210 ? -69.022 -77.725 33.365 0.00 0 E -ATOM 17382 C CG1 . ILE E . 210 ? -69.047 -78.852 32.334 0.00 0 E -ATOM 17383 C CG2 . ILE E . 210 ? -67.725 -77.787 34.149 0.00 0 E -ATOM 17384 C CD1 . ILE E . 210 ? -68.296 -78.543 31.058 0.00 0 E -ATOM 17385 N N . VAL E . 211 ? -69.706 -77.556 36.654 0.00 0 E -ATOM 17386 C CA . VAL E . 211 ? -69.698 -76.869 37.921 0.00 0 E -ATOM 17387 C C . VAL E . 211 ? -68.337 -77.052 38.544 0.00 0 E -ATOM 17388 O O . VAL E . 211 ? -67.925 -78.173 38.862 0.00 0 E -ATOM 17389 C CB . VAL E . 211 ? -70.788 -77.421 38.862 0.00 0 E -ATOM 17390 C CG1 . VAL E . 211 ? -70.595 -76.905 40.278 0.00 0 E -ATOM 17391 C CG2 . VAL E . 211 ? -72.170 -77.067 38.342 0.00 0 E -ATOM 17392 N N . LYS E . 212 ? -67.624 -75.947 38.676 0.00 0 E -ATOM 17393 C CA . LYS E . 212 ? -66.460 -75.917 39.532 0.00 0 E -ATOM 17394 C C . LYS E . 212 ? -66.803 -75.050 40.731 0.00 0 E -ATOM 17395 O O . LYS E . 212 ? -67.536 -74.060 40.620 0.00 0 E -ATOM 17396 C CB . LYS E . 212 ? -65.206 -75.419 38.801 0.00 0 E -ATOM 17397 C CG . LYS E . 212 ? -64.583 -76.425 37.838 0.00 0 E -ATOM 17398 C CD . LYS E . 212 ? -64.296 -77.771 38.488 0.00 0 E -ATOM 17399 C CE . LYS E . 212 ? -63.563 -78.689 37.521 0.00 0 E -ATOM 17400 N NZ . LYS E . 212 ? -64.065 -80.085 37.607 -1.01 0 E -ATOM 17401 N N . SER E . 213 ? -66.269 -75.443 41.879 0.00 0 E -ATOM 17402 C CA . SER E . 213 ? -66.743 -74.936 43.135 0.00 0 E -ATOM 17403 C C . SER E . 213 ? -65.585 -74.868 44.093 0.00 0 E -ATOM 17404 O O . SER E . 213 ? -64.659 -75.656 43.996 0.00 0 E -ATOM 17405 C CB . SER E . 213 ? -67.818 -75.869 43.677 0.00 0 E -ATOM 17406 O OG . SER E . 213 ? -68.445 -75.282 44.792 0.00 0 E -ATOM 17407 N N . PHE E . 214 ? -65.639 -73.909 45.008 0.00 0 E -ATOM 17408 C CA . PHE E . 214 ? -64.614 -73.733 46.025 0.00 0 E -ATOM 17409 C C . PHE E . 214 ? -65.248 -73.336 47.363 0.00 0 E -ATOM 17410 O O . PHE E . 214 ? -66.102 -72.454 47.420 0.00 0 E -ATOM 17411 C CB . PHE E . 214 ? -63.599 -72.680 45.583 0.00 0 E -ATOM 17412 C CG . PHE E . 214 ? -62.769 -72.138 46.709 0.00 0 E -ATOM 17413 C CD1 . PHE E . 214 ? -61.617 -72.806 47.125 0.00 0 E -ATOM 17414 C CD2 . PHE E . 214 ? -63.142 -70.964 47.366 0.00 0 E -ATOM 17415 C CE1 . PHE E . 214 ? -60.844 -72.311 48.169 0.00 0 E -ATOM 17416 C CE2 . PHE E . 214 ? -62.375 -70.464 48.413 0.00 0 E -ATOM 17417 C CZ . PHE E . 214 ? -61.226 -71.142 48.818 0.00 0 E -ATOM 17418 N N . ASN E . 215 ? -64.814 -73.985 48.437 0.00 0 E -ATOM 17419 C CA . ASN E . 215 ? -65.362 -73.734 49.756 0.00 0 E -ATOM 17420 C C . ASN E . 215 ? -64.329 -73.083 50.655 0.00 0 E -ATOM 17421 O O . ASN E . 215 ? -63.222 -73.600 50.847 -2.14 0 E -ATOM 17422 C CB . ASN E . 215 ? -65.853 -75.035 50.370 0.00 0 E -ATOM 17423 C CG . ASN E . 215 ? -66.883 -75.736 49.503 0.00 0 E -ATOM 17424 O OD1 . ASN E . 215 ? -67.761 -75.097 48.918 -4.29 0 E -ATOM 17425 N ND2 . ASN E . 215 ? -66.786 -77.059 49.424 -6.31 0 E -ATOM 17426 N N . ARG E . 216 ? -64.696 -71.939 51.213 0.00 0 E -ATOM 17427 C CA . ARG E . 216 ? -63.761 -71.162 52.006 0.00 0 E -ATOM 17428 C C . ARG E . 216 ? -63.358 -71.931 53.262 0.00 0 E -ATOM 17429 O O . ARG E . 216 ? -62.250 -71.772 53.752 0.00 0 E -ATOM 17430 C CB . ARG E . 216 ? -64.346 -69.778 52.327 0.00 0 E -ATOM 17431 C CG . ARG E . 216 ? -63.350 -68.761 52.876 0.00 0 E -ATOM 17432 C CD . ARG E . 216 ? -63.992 -67.393 53.071 0.00 0 E -ATOM 17433 N NE . ARG E . 216 ? -65.303 -67.485 53.711 0.00 0 E -ATOM 17434 C CZ . ARG E . 216 ? -65.501 -67.500 55.029 0.00 0 E -ATOM 17435 N NH1 . ARG E . 216 ? -64.470 -67.407 55.862 -1.26 0 E -ATOM 17436 N NH2 . ARG E . 216 ? -66.736 -67.599 55.513 0.00 0 E -ATOM 17437 N N . ASN E . 217 ? -64.246 -72.794 53.749 0.00 0 E -ATOM 17438 C CA . ASN E . 217 ? -63.999 -73.532 54.987 0.00 0 E -ATOM 17439 C C . ASN E . 217 ? -63.694 -75.014 54.821 0.00 0 E -ATOM 17440 O O . ASN E . 217 ? -64.370 -75.838 55.413 -1.88 0 E -ATOM 17441 C CB . ASN E . 217 ? -65.205 -73.389 55.908 0.00 0 E -ATOM 17442 C CG . ASN E . 217 ? -65.460 -71.957 56.307 0.00 0 E -ATOM 17443 O OD1 . ASN E . 217 ? -66.589 -71.471 56.206 0.00 0 E -ATOM 17444 N ND2 . ASN E . 217 ? -64.412 -71.269 56.760 0.00 0 E -ATOM 17445 N N . GLU E . 218 ? -62.684 -75.365 54.036 -1.09 0 E -ATOM 17446 C CA . GLU E . 218 ? -62.392 -76.776 53.825 0.00 0 E -ATOM 17447 C C . GLU E . 218 ? -61.123 -77.275 54.499 0.00 0 E -ATOM 17448 O O . GLU E . 218 ? -61.177 -77.761 55.629 -3.62 0 E -ATOM 17449 C CB . GLU E . 218 ? -62.396 -77.136 52.352 0.00 0 E -ATOM 17450 C CG . GLU E . 218 ? -63.713 -77.710 51.875 0.00 0 E -ATOM 17451 C CD . GLU E . 218 ? -63.576 -78.392 50.529 0.00 0 E -ATOM 17452 O OE1 . GLU E . 218 ? -64.044 -77.814 49.528 0.00 0 E -ATOM 17453 O OE2 . GLU E . 218 ? -62.986 -79.491 50.468 0.00 0 E -ATOM 17454 N N . CYS E . 219 ? -59.995 -77.185 53.801 -8.08 0 E -ATOM 17455 C CA . CYS E . 219 ? -58.689 -77.663 54.315 0.00 0 E -ATOM 17456 C C . CYS E . 219 ? -58.699 -79.051 54.985 0.00 0 E -ATOM 17457 O O . CYS E . 219 ? -59.655 -79.806 54.863 -4.02 0 E -ATOM 17458 C CB . CYS E . 219 ? -58.041 -76.619 55.244 0.00 0 E -ATOM 17459 S SG . CYS E . 219 ? -58.490 -76.781 56.985 0.00 0 E -ATOM 17460 N N . GLN F . 1 ? -43.016 -47.784 -2.644 0.00 0 F -ATOM 17461 C CA . GLN F . 1 ? -43.069 -48.238 -1.230 0.00 0 F -ATOM 17462 C C . GLN F . 1 ? -44.002 -47.309 -0.423 0.00 0 F -ATOM 17463 O O . GLN F . 1 ? -43.550 -46.541 0.428 -3.21 0 F -ATOM 17464 C CB . GLN F . 1 ? -41.649 -48.246 -0.663 0.00 0 F -ATOM 17465 C CG . GLN F . 1 ? -41.325 -49.434 0.223 0.00 0 F -ATOM 17466 C CD . GLN F . 1 ? -39.829 -49.599 0.469 0.00 0 F -ATOM 17467 O OE1 . GLN F . 1 ? -38.998 -49.080 -0.285 -0.14 0 F -ATOM 17468 N NE2 . GLN F . 1 ? -39.478 -50.338 1.523 0.00 0 F -ATOM 17469 N N . VAL F . 2 ? -45.302 -47.377 -0.712 -1.09 0 F -ATOM 17470 C CA . VAL F . 2 ? -46.309 -46.510 -0.077 0.00 0 F -ATOM 17471 C C . VAL F . 2 ? -46.406 -46.790 1.421 0.00 0 F -ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F -ATOM 17473 C CB . VAL F . 2 ? -47.709 -46.720 -0.692 0.00 0 F -ATOM 17474 C CG1 . VAL F . 2 ? -48.720 -45.773 -0.070 0.00 0 F -ATOM 17475 C CG2 . VAL F . 2 ? -47.673 -46.534 -2.196 0.00 0 F -ATOM 17476 N N . HIS F . 3 ? -46.276 -45.756 2.245 0.00 0 F -ATOM 17477 C CA . HIS F . 3 ? -46.322 -45.940 3.693 0.00 0 F -ATOM 17478 C C . HIS F . 3 ? -46.932 -44.789 4.433 0.00 0 F -ATOM 17479 O O . HIS F . 3 ? -46.525 -43.636 4.259 0.00 0 F -ATOM 17480 C CB . HIS F . 3 ? -44.931 -46.246 4.241 0.00 0 F -ATOM 17481 C CG . HIS F . 3 ? -44.931 -46.716 5.681 0.00 0 F -ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F -ATOM 17483 C CD2 . HIS F . 3 ? -44.249 -46.239 6.799 0.00 0 F -ATOM 17484 C CE1 . HIS F . 3 ? -45.464 -47.952 7.419 0.00 0 F -ATOM 17485 N NE2 . HIS F . 3 ? -44.598 -47.015 7.844 0.00 0 F -ATOM 17486 N N . LEU F . 4 ? -47.918 -45.100 5.269 -4.37 0 F -ATOM 17487 C CA . LEU F . 4 ? -48.530 -44.110 6.152 0.00 0 F -ATOM 17488 C C . LEU F . 4 ? -48.177 -44.407 7.611 0.00 0 F -ATOM 17489 O O . LEU F . 4 ? -48.685 -45.370 8.179 -1.07 0 F -ATOM 17490 C CB . LEU F . 4 ? -50.054 -44.082 5.968 0.00 0 F -ATOM 17491 C CG . LEU F . 4 ? -50.679 -43.703 4.619 0.00 0 F -ATOM 17492 C CD1 . LEU F . 4 ? -52.187 -43.845 4.688 0.00 0 F -ATOM 17493 C CD2 . LEU F . 4 ? -50.341 -42.285 4.189 0.00 0 F -ATOM 17494 N N . GLN F . 5 ? -47.301 -43.592 8.205 0.00 0 F -ATOM 17495 C CA . GLN F . 5 ? -46.952 -43.708 9.634 0.00 0 F -ATOM 17496 C C . GLN F . 5 ? -47.819 -42.857 10.563 0.00 0 F -ATOM 17497 O O . GLN F . 5 ? -47.844 -41.632 10.453 0.00 0 F -ATOM 17498 C CB . GLN F . 5 ? -45.475 -43.369 9.878 0.00 0 F -ATOM 17499 C CG . GLN F . 5 ? -44.572 -44.583 10.056 0.00 0 F -ATOM 17500 C CD . GLN F . 5 ? -44.997 -45.480 11.209 0.00 0 F -ATOM 17501 O OE1 . GLN F . 5 ? -45.730 -46.453 11.013 0.00 0 F -ATOM 17502 N NE2 . GLN F . 5 ? -44.546 -45.156 12.415 0.00 0 F -ATOM 17503 N N . GLN F . 6 ? -48.516 -43.507 11.487 0.00 0 F -ATOM 17504 C CA . GLN F . 6 ? -49.328 -42.784 12.466 0.00 0 F -ATOM 17505 C C . GLN F . 6 ? -48.594 -42.666 13.799 0.00 0 F -ATOM 17506 O O . GLN F . 6 ? -47.773 -43.525 14.152 -3.62 0 F -ATOM 17507 C CB . GLN F . 6 ? -50.698 -43.450 12.665 0.00 0 F -ATOM 17508 C CG . GLN F . 6 ? -51.494 -43.687 11.381 0.00 0 F -ATOM 17509 C CD . GLN F . 6 ? -52.991 -43.786 11.621 0.00 0 F -ATOM 17510 O OE1 . GLN F . 6 ? -53.575 -42.941 12.295 0.00 0 F -ATOM 17511 N NE2 . GLN F . 6 ? -53.620 -44.813 11.064 0.00 0 F -ATOM 17512 N N . SER F . 7 ? -48.891 -41.595 14.533 0.00 0 F -ATOM 17513 C CA . SER F . 7 ? -48.290 -41.333 15.843 0.00 0 F -ATOM 17514 C C . SER F . 7 ? -48.766 -42.295 16.944 0.00 0 F -ATOM 17515 O O . SER F . 7 ? -49.722 -43.057 16.757 -1.07 0 F -ATOM 17516 C CB . SER F . 7 ? -48.579 -39.901 16.242 0.00 0 F -ATOM 17517 O OG . SER F . 7 ? -49.896 -39.545 15.849 -1.07 0 F -ATOM 17518 N N . GLY F . 8 ? -48.092 -42.247 18.095 0.00 0 F -ATOM 17519 C CA . GLY F . 8 ? -48.304 -43.207 19.190 0.00 0 F -ATOM 17520 C C . GLY F . 8 ? -49.653 -43.130 19.884 0.00 0 F -ATOM 17521 O O . GLY F . 8 ? -50.500 -42.306 19.544 0.00 0 F -ATOM 17522 N N . ALA F . 9 ? -49.849 -44.006 20.862 -5.89 0 F -ATOM 17523 C CA . ALA F . 9 ? -51.087 -44.032 21.642 0.00 0 F -ATOM 17524 C C . ALA F . 9 ? -51.239 -42.787 22.526 0.00 0 F -ATOM 17525 O O . ALA F . 9 ? -50.254 -42.193 22.972 0.00 0 F -ATOM 17526 C CB . ALA F . 9 ? -51.169 -45.308 22.471 0.00 0 F -ATOM 17527 N N . GLU F . 10 ? -52.489 -42.406 22.760 0.00 0 F -ATOM 17528 C CA . GLU F . 10 ? -52.818 -41.187 23.477 0.00 0 F -ATOM 17529 C C . GLU F . 10 ? -53.656 -41.516 24.712 0.00 0 F -ATOM 17530 O O . GLU F . 10 ? -54.587 -42.329 24.646 0.00 0 F -ATOM 17531 C CB . GLU F . 10 ? -53.569 -40.225 22.554 0.00 0 F -ATOM 17532 C CG . GLU F . 10 ? -52.773 -39.742 21.346 0.00 0 F -ATOM 17533 C CD . GLU F . 10 ? -51.681 -38.744 21.705 0.00 0 F -ATOM 17534 O OE1 . GLU F . 10 ? -51.882 -37.953 22.654 -1.62 0 F -ATOM 17535 O OE2 . GLU F . 10 ? -50.619 -38.742 21.035 0.00 0 F -ATOM 17536 N N . LEU F . 11 ? -53.306 -40.884 25.832 -1.09 0 F -ATOM 17537 C CA . LEU F . 11 ? -53.965 -41.101 27.124 0.00 0 F -ATOM 17538 C C . LEU F . 11 ? -54.424 -39.757 27.644 0.00 0 F -ATOM 17539 O O . LEU F . 11 ? -53.656 -39.045 28.286 -2.28 0 F -ATOM 17540 C CB . LEU F . 11 ? -52.999 -41.737 28.138 0.00 0 F -ATOM 17541 C CG . LEU F . 11 ? -52.391 -43.145 27.929 0.00 0 F -ATOM 17542 C CD1 . LEU F . 11 ? -53.438 -44.173 27.495 0.00 0 F -ATOM 17543 C CD2 . LEU F . 11 ? -51.187 -43.160 26.981 0.00 0 F -ATOM 17544 N N . MET F . 12 ? -55.670 -39.404 27.359 0.00 0 F -ATOM 17545 C CA . MET F . 12 ? -56.182 -38.077 27.678 0.00 0 F -ATOM 17546 C C . MET F . 12 ? -57.162 -38.114 28.835 0.00 0 F -ATOM 17547 O O . MET F . 12 ? -57.831 -39.120 29.053 -1.07 0 F -ATOM 17548 C CB . MET F . 12 ? -56.873 -37.461 26.458 0.00 0 F -ATOM 17549 C CG . MET F . 12 ? -56.109 -37.589 25.150 0.00 0 F -ATOM 17550 S SD . MET F . 12 ? -54.408 -37.006 25.242 0.00 0 F -ATOM 17551 C CE . MET F . 12 ? -54.622 -35.265 25.634 0.00 0 F -ATOM 17552 N N . LYS F . 13 ? -57.237 -37.013 29.577 -1.09 0 F -ATOM 17553 C CA . LYS F . 13 ? -58.272 -36.823 30.587 0.00 0 F -ATOM 17554 C C . LYS F . 13 ? -59.499 -36.316 29.833 0.00 0 F -ATOM 17555 O O . LYS F . 13 ? -59.351 -35.688 28.792 0.00 0 F -ATOM 17556 C CB . LYS F . 13 ? -57.820 -35.801 31.641 0.00 0 F -ATOM 17557 C CG . LYS F . 13 ? -56.340 -35.846 32.032 0.00 0 F -ATOM 17558 C CD . LYS F . 13 ? -55.992 -36.902 33.081 0.00 0 F -ATOM 17559 C CE . LYS F . 13 ? -54.476 -37.033 33.213 0.00 0 F -ATOM 17560 N NZ . LYS F . 13 ? -54.003 -38.082 34.169 0.00 0 F -ATOM 17561 N N . PRO F . 14 ? -60.718 -36.595 30.332 0.00 0 F -ATOM 17562 C CA . PRO F . 14 ? -61.905 -36.123 29.596 0.00 0 F -ATOM 17563 C C . PRO F . 14 ? -61.945 -34.599 29.459 0.00 0 F -ATOM 17564 O O . PRO F . 14 ? -61.382 -33.890 30.303 -1.21 0 F -ATOM 17565 C CB . PRO F . 14 ? -63.076 -36.605 30.452 0.00 0 F -ATOM 17566 C CG . PRO F . 14 ? -62.526 -37.718 31.270 0.00 0 F -ATOM 17567 C CD . PRO F . 14 ? -61.081 -37.403 31.510 0.00 0 F -ATOM 17568 N N . GLY F . 15 ? -62.593 -34.107 28.403 -1.09 0 F -ATOM 17569 C CA . GLY F . 15 ? -62.675 -32.669 28.147 0.00 0 F -ATOM 17570 C C . GLY F . 15 ? -61.454 -32.082 27.450 0.00 0 F -ATOM 17571 O O . GLY F . 15 ? -61.545 -31.003 26.860 0.00 0 F -ATOM 17572 N N . ALA F . 16 ? -60.315 -32.783 27.512 0.00 0 F -ATOM 17573 C CA . ALA F . 16 ? -59.089 -32.388 26.807 0.00 0 F -ATOM 17574 C C . ALA F . 16 ? -59.200 -32.461 25.277 0.00 0 F -ATOM 17575 O O . ALA F . 16 ? -60.277 -32.715 24.720 0.00 0 F -ATOM 17576 C CB . ALA F . 16 ? -57.922 -33.231 27.280 0.00 0 F -ATOM 17577 N N . SER F . 17 ? -58.078 -32.229 24.596 0.00 0 F -ATOM 17578 C CA . SER F . 17 ? -58.046 -32.293 23.132 0.00 0 F -ATOM 17579 C C . SER F . 17 ? -56.679 -32.749 22.616 0.00 0 F -ATOM 17580 O O . SER F . 17 ? -55.637 -32.384 23.175 -3.35 0 F -ATOM 17581 C CB . SER F . 17 ? -58.445 -30.951 22.511 0.00 0 F -ATOM 17582 O OG . SER F . 17 ? -57.347 -30.056 22.491 -4.29 0 F -ATOM 17583 N N . VAL F . 18 ? -56.688 -33.545 21.548 0.00 0 F -ATOM 17584 C CA . VAL F . 18 ? -55.440 -34.118 21.031 0.00 0 F -ATOM 17585 C C . VAL F . 18 ? -55.338 -34.066 19.498 0.00 0 F -ATOM 17586 O O . VAL F . 18 ? -56.346 -34.184 18.793 0.00 0 F -ATOM 17587 C CB . VAL F . 18 ? -55.194 -35.544 21.583 0.00 0 F -ATOM 17588 C CG1 . VAL F . 18 ? -56.334 -36.481 21.213 0.00 0 F -ATOM 17589 C CG2 . VAL F . 18 ? -53.857 -36.085 21.106 0.00 0 F -ATOM 17590 N N . LYS F . 19 ? -54.109 -33.867 19.016 -2.61 0 F -ATOM 17591 C CA . LYS F . 19 ? -53.789 -33.876 17.595 0.00 0 F -ATOM 17592 C C . LYS F . 19 ? -53.054 -35.164 17.236 0.00 0 F -ATOM 17593 O O . LYS F . 19 ? -51.970 -35.413 17.741 -0.54 0 F -ATOM 17594 C CB . LYS F . 19 ? -52.908 -32.679 17.257 0.00 0 F -ATOM 17595 C CG . LYS F . 19 ? -53.129 -32.055 15.888 0.00 0 F -ATOM 17596 C CD . LYS F . 19 ? -51.938 -31.180 15.532 0.00 0 F -ATOM 17597 C CE . LYS F . 19 ? -52.379 -29.824 15.006 0.00 0 F -ATOM 17598 N NZ . LYS F . 19 ? -51.319 -28.778 15.149 -1.68 0 F -ATOM 17599 N N . ILE F . 20 ? -53.667 -35.987 16.387 0.00 0 F -ATOM 17600 C CA . ILE F . 20 ? -53.054 -37.210 15.859 0.00 0 F -ATOM 17601 C C . ILE F . 20 ? -52.419 -36.898 14.510 0.00 0 F -ATOM 17602 O O . ILE F . 20 ? -53.006 -36.180 13.690 0.00 0 F -ATOM 17603 C CB . ILE F . 20 ? -54.106 -38.311 15.602 0.00 0 F -ATOM 17604 C CG1 . ILE F . 20 ? -54.922 -38.609 16.849 0.00 0 F -ATOM 17605 C CG2 . ILE F . 20 ? -53.455 -39.598 15.090 0.00 0 F -ATOM 17606 C CD1 . ILE F . 20 ? -56.094 -39.519 16.553 0.00 0 F -ATOM 17607 N N . SER F . 21 ? -51.239 -37.454 14.263 0.00 0 F -ATOM 17608 C CA . SER F . 21 ? -50.609 -37.291 12.960 0.00 0 F -ATOM 17609 C C . SER F . 21 ? -50.593 -38.577 12.106 0.00 0 F -ATOM 17610 O O . SER F . 21 ? -50.649 -39.705 12.624 0.00 0 F -ATOM 17611 C CB . SER F . 21 ? -49.205 -36.714 13.110 0.00 0 F -ATOM 17612 O OG . SER F . 21 ? -48.290 -37.711 13.526 -2.69 0 F -ATOM 17613 N N . CYS F . 22 ? -50.523 -38.366 10.794 0.00 0 F -ATOM 17614 C CA . CYS F . 22 ? -50.455 -39.407 9.787 0.00 0 F -ATOM 17615 C C . CYS F . 22 ? -49.453 -38.905 8.764 0.00 0 F -ATOM 17616 O O . CYS F . 22 ? -49.688 -37.884 8.120 0.00 0 F -ATOM 17617 C CB . CYS F . 22 ? -51.835 -39.571 9.147 0.00 0 F -ATOM 17618 S SG . CYS F . 22 ? -51.972 -40.699 7.740 0.00 0 F -ATOM 17619 N N . LYS F . 23 ? -48.329 -39.602 8.627 0.00 0 F -ATOM 17620 C CA . LYS F . 23 ? -47.279 -39.190 7.702 0.00 0 F -ATOM 17621 C C . LYS F . 23 ? -47.139 -40.103 6.482 0.00 0 F -ATOM 17622 O O . LYS F . 23 ? -46.839 -41.286 6.613 0.00 0 F -ATOM 17623 C CB . LYS F . 23 ? -45.952 -39.113 8.442 0.00 0 F -ATOM 17624 C CG . LYS F . 23 ? -44.791 -38.575 7.623 0.00 0 F -ATOM 17625 C CD . LYS F . 23 ? -43.505 -38.602 8.435 0.00 0 F -ATOM 17626 C CE . LYS F . 23 ? -42.384 -37.875 7.710 0.00 0 F -ATOM 17627 N NZ . LYS F . 23 ? -42.036 -38.622 6.469 -2.61 0 F -ATOM 17628 N N . ALA F . 24 ? -47.333 -39.536 5.295 0.00 0 F -ATOM 17629 C CA . ALA F . 24 ? -47.135 -40.258 4.027 0.00 0 F -ATOM 17630 C C . ALA F . 24 ? -45.678 -40.320 3.551 0.00 0 F -ATOM 17631 O O . ALA F . 24 ? -44.931 -39.358 3.698 0.00 0 F -ATOM 17632 C CB . ALA F . 24 ? -47.988 -39.635 2.942 0.00 0 F -ATOM 17633 N N . THR F . 25 ? -45.281 -41.461 2.995 0.00 0 F -ATOM 17634 C CA . THR F . 25 ? -44.027 -41.573 2.235 0.00 0 F -ATOM 17635 C C . THR F . 25 ? -44.268 -42.429 0.992 0.00 0 F -ATOM 17636 O O . THR F . 25 ? -45.255 -43.180 0.928 0.00 0 F -ATOM 17637 C CB . THR F . 25 ? -42.836 -42.180 3.046 0.00 0 F -ATOM 17638 O OG1 . THR F . 25 ? -43.236 -43.388 3.715 -2.55 0 F -ATOM 17639 C CG2 . THR F . 25 ? -42.282 -41.185 4.053 0.00 0 F -ATOM 17640 N N . GLY F . 26 ? -43.378 -42.288 0.007 0.00 0 F -ATOM 17641 C CA . GLY F . 26 ? -43.317 -43.208 -1.120 0.00 0 F -ATOM 17642 C C . GLY F . 26 ? -44.391 -43.037 -2.176 0.00 0 F -ATOM 17643 O O . GLY F . 26 ? -44.671 -43.969 -2.943 0.00 0 F -ATOM 17644 N N . TYR F . 27 ? -45.005 -41.858 -2.187 -1.09 0 F -ATOM 17645 C CA . TYR F . 27 ? -45.842 -41.381 -3.279 0.00 0 F -ATOM 17646 C C . TYR F . 27 ? -46.020 -39.889 -3.034 0.00 0 F -ATOM 17647 O O . TYR F . 27 ? -45.575 -39.368 -2.017 -5.09 0 F -ATOM 17648 C CB . TYR F . 27 ? -47.194 -42.094 -3.312 0.00 0 F -ATOM 17649 C CG . TYR F . 27 ? -48.134 -41.652 -2.219 0.00 0 F -ATOM 17650 C CD1 . TYR F . 27 ? -49.173 -40.769 -2.486 0.00 0 F -ATOM 17651 C CD2 . TYR F . 27 ? -47.969 -42.099 -0.903 0.00 0 F -ATOM 17652 C CE1 . TYR F . 27 ? -50.025 -40.364 -1.482 0.00 0 F -ATOM 17653 C CE2 . TYR F . 27 ? -48.822 -41.690 0.103 0.00 0 F -ATOM 17654 C CZ . TYR F . 27 ? -49.845 -40.829 -0.191 0.00 0 F -ATOM 17655 O OH . TYR F . 27 ? -50.699 -40.420 0.806 0.00 0 F -ATOM 17656 N N . THR F . 28 ? -46.674 -39.188 -3.942 -1.09 0 F -ATOM 17657 C CA . THR F . 28 ? -46.745 -37.753 -3.776 0.00 0 F -ATOM 17658 C C . THR F . 28 ? -47.968 -37.322 -2.948 0.00 0 F -ATOM 17659 O O . THR F . 28 ? -49.130 -37.570 -3.304 0.00 0 F -ATOM 17660 C CB . THR F . 28 ? -46.585 -37.000 -5.106 0.00 0 F -ATOM 17661 O OG1 . THR F . 28 ? -47.686 -37.305 -5.951 -1.07 0 F -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F -ATOM 17663 N N . PHE F . 29 ? -47.664 -36.669 -1.825 -2.19 0 F -ATOM 17664 C CA . PHE F . 29 ? -48.637 -36.429 -0.784 0.00 0 F -ATOM 17665 C C . PHE F . 29 ? -49.845 -35.692 -1.329 0.00 0 F -ATOM 17666 O O . PHE F . 29 ? -50.970 -36.056 -1.014 0.00 0 F -ATOM 17667 C CB . PHE F . 29 ? -47.976 -35.714 0.401 0.00 0 F -ATOM 17668 C CG . PHE F . 29 ? -48.866 -35.560 1.605 0.00 0 F -ATOM 17669 C CD1 . PHE F . 29 ? -49.599 -36.643 2.103 0.00 0 F -ATOM 17670 C CD2 . PHE F . 29 ? -48.967 -34.327 2.255 0.00 0 F -ATOM 17671 C CE1 . PHE F . 29 ? -50.428 -36.487 3.209 0.00 0 F -ATOM 17672 C CE2 . PHE F . 29 ? -49.781 -34.170 3.370 0.00 0 F -ATOM 17673 C CZ . PHE F . 29 ? -50.519 -35.247 3.844 0.00 0 F -ATOM 17674 N N . THR F . 30 ? -49.619 -34.716 -2.206 0.00 0 F -ATOM 17675 C CA . THR F . 30 ? -50.716 -33.843 -2.682 0.00 0 F -ATOM 17676 C C . THR F . 30 ? -51.644 -34.446 -3.741 0.00 0 F -ATOM 17677 O O . THR F . 30 ? -52.637 -33.822 -4.105 -0.40 0 F -ATOM 17678 C CB . THR F . 30 ? -50.220 -32.477 -3.191 0.00 0 F -ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F -ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F -ATOM 17681 N N . SER F . 31 ? -51.350 -35.648 -4.224 0.00 0 F -ATOM 17682 C CA . SER F . 31 ? -52.213 -36.248 -5.239 0.00 0 F -ATOM 17683 C C . SER F . 31 ? -53.465 -36.873 -4.642 0.00 0 F -ATOM 17684 O O . SER F . 31 ? -54.557 -36.729 -5.180 0.00 0 F -ATOM 17685 C CB . SER F . 31 ? -51.451 -37.291 -6.058 0.00 0 F -ATOM 17686 O OG . SER F . 31 ? -50.743 -36.687 -7.113 -1.07 0 F -ATOM 17687 N N . TYR F . 32 ? -53.291 -37.570 -3.525 0.00 0 F -ATOM 17688 C CA . TYR F . 32 ? -54.351 -38.357 -2.906 0.00 0 F -ATOM 17689 C C . TYR F . 32 ? -54.972 -37.672 -1.704 0.00 0 F -ATOM 17690 O O . TYR F . 32 ? -54.306 -36.938 -0.975 0.00 0 F -ATOM 17691 C CB . TYR F . 32 ? -53.776 -39.678 -2.433 0.00 0 F -ATOM 17692 C CG . TYR F . 32 ? -53.340 -40.613 -3.521 0.00 0 F -ATOM 17693 C CD1 . TYR F . 32 ? -52.200 -40.354 -4.281 0.00 0 F -ATOM 17694 C CD2 . TYR F . 32 ? -54.060 -41.771 -3.779 0.00 0 F -ATOM 17695 C CE1 . TYR F . 32 ? -51.792 -41.229 -5.279 0.00 0 F -ATOM 17696 C CE2 . TYR F . 32 ? -53.670 -42.649 -4.772 0.00 0 F -ATOM 17697 C CZ . TYR F . 32 ? -52.537 -42.380 -5.515 0.00 0 F -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F -ATOM 17699 N N . TRP F . 33 ? -56.254 -37.934 -1.499 0.00 0 F -ATOM 17700 C CA . TRP F . 33 ? -56.957 -37.466 -0.322 0.00 0 F -ATOM 17701 C C . TRP F . 33 ? -56.547 -38.314 0.828 0.00 0 F -ATOM 17702 O O . TRP F . 33 ? -56.251 -39.496 0.648 0.00 0 F -ATOM 17703 C CB . TRP F . 33 ? -58.448 -37.624 -0.513 0.00 0 F -ATOM 17704 C CG . TRP F . 33 ? -59.022 -36.697 -1.538 0.00 0 F -ATOM 17705 C CD1 . TRP F . 33 ? -59.053 -36.870 -2.911 0.00 0 F -ATOM 17706 C CD2 . TRP F . 33 ? -59.698 -35.415 -1.298 0.00 0 F -ATOM 17707 N NE1 . TRP F . 33 ? -59.673 -35.807 -3.523 0.00 0 F -ATOM 17708 C CE2 . TRP F . 33 ? -60.083 -34.904 -2.611 0.00 0 F -ATOM 17709 C CE3 . TRP F . 33 ? -60.001 -34.667 -0.169 0.00 0 F -ATOM 17710 C CZ2 . TRP F . 33 ? -60.741 -33.702 -2.762 0.00 0 F -ATOM 17711 C CZ3 . TRP F . 33 ? -60.654 -33.446 -0.336 0.00 0 F -ATOM 17712 C CH2 . TRP F . 33 ? -61.022 -32.981 -1.602 0.00 0 F -ATOM 17713 N N . ILE F . 34 ? -56.513 -37.721 2.018 0.00 0 F -ATOM 17714 C CA . ILE F . 34 ? -56.405 -38.491 3.250 0.00 0 F -ATOM 17715 C C . ILE F . 34 ? -57.803 -38.839 3.775 0.00 0 F -ATOM 17716 O O . ILE F . 34 ? -58.667 -37.973 3.885 0.00 0 F -ATOM 17717 C CB . ILE F . 34 ? -55.610 -37.740 4.333 0.00 0 F -ATOM 17718 C CG1 . ILE F . 34 ? -54.122 -37.697 3.980 0.00 0 F -ATOM 17719 C CG2 . ILE F . 34 ? -55.826 -38.372 5.703 0.00 0 F -ATOM 17720 C CD1 . ILE F . 34 ? -53.442 -39.046 3.864 0.00 0 F -ATOM 17721 N N . GLU F . 35 ? -58.029 -40.108 4.085 0.00 0 F -ATOM 17722 C CA . GLU F . 35 ? -59.282 -40.515 4.694 0.00 0 F -ATOM 17723 C C . GLU F . 35 ? -59.065 -40.708 6.188 0.00 0 F -ATOM 17724 O O . GLU F . 35 ? -58.003 -41.161 6.607 0.00 0 F -ATOM 17725 C CB . GLU F . 35 ? -59.790 -41.799 4.043 0.00 0 F -ATOM 17726 C CG . GLU F . 35 ? -59.931 -41.705 2.534 0.00 0 F -ATOM 17727 C CD . GLU F . 35 ? -60.930 -40.633 2.093 0.00 0 F -ATOM 17728 O OE1 . GLU F . 35 ? -62.059 -40.568 2.653 0.00 0 F -ATOM 17729 O OE2 . GLU F . 35 ? -60.580 -39.853 1.171 0.00 0 F -ATOM 17730 N N . TRP F . 36 ? -60.050 -40.329 6.994 0.00 0 F -ATOM 17731 C CA . TRP F . 36 ? -59.956 -40.539 8.436 0.00 0 F -ATOM 17732 C C . TRP F . 36 ? -61.052 -41.445 8.901 0.00 0 F -ATOM 17733 O O . TRP F . 36 ? -62.238 -41.134 8.734 0.00 0 F -ATOM 17734 C CB . TRP F . 36 ? -59.971 -39.210 9.191 0.00 0 F -ATOM 17735 C CG . TRP F . 36 ? -58.667 -38.447 9.089 0.00 0 F -ATOM 17736 C CD1 . TRP F . 36 ? -58.385 -37.347 8.287 0.00 0 F -ATOM 17737 C CD2 . TRP F . 36 ? -57.418 -38.714 9.815 0.00 0 F -ATOM 17738 N NE1 . TRP F . 36 ? -57.094 -36.929 8.465 0.00 0 F -ATOM 17739 C CE2 . TRP F . 36 ? -56.460 -37.699 9.367 0.00 0 F -ATOM 17740 C CE3 . TRP F . 36 ? -57.018 -39.648 10.759 0.00 0 F -ATOM 17741 C CZ2 . TRP F . 36 ? -55.165 -37.651 9.846 0.00 0 F -ATOM 17742 C CZ3 . TRP F . 36 ? -55.705 -39.591 11.234 0.00 0 F -ATOM 17743 C CH2 . TRP F . 36 ? -54.801 -38.619 10.782 0.00 0 F -ATOM 17744 N N . VAL F . 37 ? -60.648 -42.580 9.477 0.00 0 F -ATOM 17745 C CA . VAL F . 37 ? -61.576 -43.630 9.930 0.00 0 F -ATOM 17746 C C . VAL F . 37 ? -61.455 -43.962 11.426 0.00 0 F -ATOM 17747 O O . VAL F . 37 ? -60.369 -44.263 11.930 0.00 0 F -ATOM 17748 C CB . VAL F . 37 ? -61.387 -44.931 9.126 0.00 0 F -ATOM 17749 C CG1 . VAL F . 37 ? -62.367 -45.998 9.593 0.00 0 F -ATOM 17750 C CG2 . VAL F . 37 ? -61.538 -44.660 7.637 0.00 0 F -ATOM 17751 N N . LYS F . 38 ? -62.590 -43.922 12.113 0.00 0 F -ATOM 17752 C CA . LYS F . 38 ? -62.661 -44.240 13.537 0.00 0 F -ATOM 17753 C C . LYS F . 38 ? -63.104 -45.667 13.718 0.00 0 F -ATOM 17754 O O . LYS F . 38 ? -63.963 -46.142 12.982 0.00 0 F -ATOM 17755 C CB . LYS F . 38 ? -63.684 -43.333 14.223 0.00 0 F -ATOM 17756 C CG . LYS F . 38 ? -63.849 -43.566 15.713 0.00 0 F -ATOM 17757 C CD . LYS F . 38 ? -64.939 -42.672 16.254 0.00 0 F -ATOM 17758 C CE . LYS F . 38 ? -64.901 -42.604 17.766 0.00 0 F -ATOM 17759 N NZ . LYS F . 38 ? -66.030 -41.736 18.185 -3.28 0 F -ATOM 17760 N N . GLN F . 39 ? -62.545 -46.338 14.715 0.00 0 F -ATOM 17761 C CA . GLN F . 39 ? -62.986 -47.685 15.049 0.00 0 F -ATOM 17762 C C . GLN F . 39 ? -63.144 -47.927 16.548 0.00 0 F -ATOM 17763 O O . GLN F . 39 ? -62.151 -48.034 17.265 -1.07 0 F -ATOM 17764 C CB . GLN F . 39 ? -62.022 -48.707 14.474 0.00 0 F -ATOM 17765 C CG . GLN F . 39 ? -62.538 -50.122 14.625 0.00 0 F -ATOM 17766 C CD . GLN F . 39 ? -61.471 -51.162 14.384 0.00 0 F -ATOM 17767 O OE1 . GLN F . 39 ? -60.290 -50.960 14.697 -0.54 0 F -ATOM 17768 N NE2 . GLN F . 39 ? -61.883 -52.294 13.829 -3.45 0 F -ATOM 17769 N N . ARG F . 40 ? -64.388 -48.016 17.011 -2.19 0 F -ATOM 17770 C CA . ARG F . 40 ? -64.685 -48.391 18.403 0.00 0 F -ATOM 17771 C C . ARG F . 40 ? -64.868 -49.910 18.512 0.00 0 F -ATOM 17772 O O . ARG F . 40 ? -65.508 -50.523 17.650 -1.07 0 F -ATOM 17773 C CB . ARG F . 40 ? -65.944 -47.668 18.944 0.00 0 F -ATOM 17774 C CG . ARG F . 40 ? -65.710 -46.242 19.417 0.00 0 F -ATOM 17775 C CD . ARG F . 40 ? -66.782 -45.723 20.375 0.00 0 F -ATOM 17776 N NE . ARG F . 40 ? -68.150 -45.721 19.841 0.00 0 F -ATOM 17777 C CZ . ARG F . 40 ? -68.612 -44.934 18.861 0.00 0 F -ATOM 17778 N NH1 . ARG F . 40 ? -67.829 -44.059 18.241 -4.37 0 F -ATOM 17779 N NH2 . ARG F . 40 ? -69.877 -45.036 18.475 -0.59 0 F -ATOM 17780 N N . PRO F . 41 ? -64.318 -50.523 19.580 0.00 0 F -ATOM 17781 C CA . PRO F . 41 ? -64.451 -51.967 19.816 0.00 0 F -ATOM 17782 C C . PRO F . 41 ? -65.809 -52.593 19.433 0.00 0 F -ATOM 17783 O O . PRO F . 41 ? -65.833 -53.679 18.849 0.00 0 F -ATOM 17784 C CB . PRO F . 41 ? -64.196 -52.083 21.313 0.00 0 F -ATOM 17785 C CG . PRO F . 41 ? -63.202 -50.995 21.588 0.00 0 F -ATOM 17786 C CD . PRO F . 41 ? -63.422 -49.900 20.577 0.00 0 F -ATOM 17787 N N . GLY F . 42 ? -66.918 -51.919 19.725 0.00 0 F -ATOM 17788 C CA . GLY F . 42 ? -68.225 -52.507 19.443 0.00 0 F -ATOM 17789 C C . GLY F . 42 ? -69.115 -51.770 18.463 0.00 0 F -ATOM 17790 O O . GLY F . 42 ? -70.340 -51.921 18.503 0.00 0 F -ATOM 17791 N N . HIS F . 43 ? -68.515 -50.982 17.573 0.00 0 F -ATOM 17792 C CA . HIS F . 43 ? -69.302 -50.142 16.658 0.00 0 F -ATOM 17793 C C . HIS F . 43 ? -68.855 -50.174 15.219 0.00 0 F -ATOM 17794 O O . HIS F . 43 ? -68.999 -49.178 14.502 -4.29 0 F -ATOM 17795 C CB . HIS F . 43 ? -69.350 -48.706 17.171 0.00 0 F -ATOM 17796 C CG . HIS F . 43 ? -70.196 -48.529 18.409 0.00 0 F -ATOM 17797 N ND1 . HIS F . 43 ? -71.525 -48.314 18.352 -2.35 0 F -ATOM 17798 C CD2 . HIS F . 43 ? -69.855 -48.543 19.762 0.00 0 F -ATOM 17799 C CE1 . HIS F . 43 ? -72.012 -48.193 19.603 0.00 0 F -ATOM 17800 N NE2 . HIS F . 43 ? -70.989 -48.332 20.464 0.00 0 F -ATOM 17801 N N . GLY F . 44 ? -68.325 -51.313 14.776 -1.51 0 F -ATOM 17802 C CA . GLY F . 44 ? -67.898 -51.476 13.391 0.00 0 F -ATOM 17803 C C . GLY F . 44 ? -66.836 -50.473 12.990 0.00 0 F -ATOM 17804 O O . GLY F . 44 ? -65.753 -50.439 13.587 -1.07 0 F -ATOM 17805 N N . LEU F . 45 ? -67.153 -49.659 11.979 -1.09 0 F -ATOM 17806 C CA . LEU F . 45 ? -66.219 -48.657 11.451 0.00 0 F -ATOM 17807 C C . LEU F . 45 ? -66.919 -47.365 11.073 0.00 0 F -ATOM 17808 O O . LEU F . 45 ? -68.033 -47.386 10.548 0.00 0 F -ATOM 17809 C CB . LEU F . 45 ? -65.495 -49.184 10.214 0.00 0 F -ATOM 17810 C CG . LEU F . 45 ? -64.260 -50.072 10.348 0.00 0 F -ATOM 17811 C CD1 . LEU F . 45 ? -63.784 -50.465 8.963 0.00 0 F -ATOM 17812 C CD2 . LEU F . 45 ? -63.141 -49.370 11.085 0.00 0 F -ATOM 17813 N N . GLU F . 46 ? -66.252 -46.238 11.311 0.00 0 F -ATOM 17814 C CA . GLU F . 46 ? -66.862 -44.937 11.056 0.00 0 F -ATOM 17815 C C . GLU F . 46 ? -65.984 -44.043 10.212 0.00 0 F -ATOM 17816 O O . GLU F . 46 ? -64.785 -43.899 10.468 0.00 0 F -ATOM 17817 C CB . GLU F . 46 ? -67.201 -44.233 12.364 0.00 0 F -ATOM 17818 C CG . GLU F . 46 ? -68.430 -43.341 12.291 0.00 0 F -ATOM 17819 C CD . GLU F . 46 ? -69.082 -43.127 13.653 0.00 0 F -ATOM 17820 O OE1 . GLU F . 46 ? -70.207 -42.586 13.681 0.00 0 F -ATOM 17821 O OE2 . GLU F . 46 ? -68.482 -43.499 14.695 -3.21 0 F -ATOM 17822 N N . TRP F . 47 ? -66.598 -43.448 9.198 -1.09 0 F -ATOM 17823 C CA . TRP F . 47 ? -65.915 -42.496 8.343 0.00 0 F -ATOM 17824 C C . TRP F . 47 ? -66.033 -41.129 8.948 0.00 0 F -ATOM 17825 O O . TRP F . 47 ? -67.120 -40.708 9.330 0.00 0 F -ATOM 17826 C CB . TRP F . 47 ? -66.500 -42.529 6.934 0.00 0 F -ATOM 17827 C CG . TRP F . 47 ? -65.710 -41.671 5.989 0.00 0 F -ATOM 17828 C CD1 . TRP F . 47 ? -64.443 -41.927 5.450 0.00 0 F -ATOM 17829 C CD2 . TRP F . 47 ? -66.087 -40.356 5.478 0.00 0 F -ATOM 17830 N NE1 . TRP F . 47 ? -64.032 -40.889 4.658 0.00 0 F -ATOM 17831 C CE2 . TRP F . 47 ? -64.971 -39.910 4.632 0.00 0 F -ATOM 17832 C CE3 . TRP F . 47 ? -67.192 -39.534 5.629 0.00 0 F -ATOM 17833 C CZ2 . TRP F . 47 ? -64.996 -38.697 3.974 0.00 0 F -ATOM 17834 C CZ3 . TRP F . 47 ? -67.200 -38.310 4.969 0.00 0 F -ATOM 17835 C CH2 . TRP F . 47 ? -66.132 -37.904 4.161 0.00 0 F -ATOM 17836 N N . LEU F . 48 ? -64.917 -40.425 9.066 0.00 0 F -ATOM 17837 C CA . LEU F . 48 ? -64.912 -39.145 9.764 0.00 0 F -ATOM 17838 C C . LEU F . 48 ? -64.924 -37.993 8.783 0.00 0 F -ATOM 17839 O O . LEU F . 48 ? -65.803 -37.132 8.846 0.00 0 F -ATOM 17840 C CB . LEU F . 48 ? -63.712 -39.036 10.712 0.00 0 F -ATOM 17841 C CG . LEU F . 48 ? -63.659 -40.092 11.817 0.00 0 F -ATOM 17842 C CD1 . LEU F . 48 ? -62.411 -39.951 12.654 0.00 0 F -ATOM 17843 C CD2 . LEU F . 48 ? -64.872 -40.021 12.715 0.00 0 F -ATOM 17844 N N . GLY F . 49 ? -63.944 -38.003 7.877 0.00 0 F -ATOM 17845 C CA . GLY F . 49 ? -63.763 -36.977 6.859 0.00 0 F -ATOM 17846 C C . GLY F . 49 ? -62.584 -37.250 5.933 0.00 0 F -ATOM 17847 O O . GLY F . 49 ? -61.857 -38.249 6.092 0.00 0 F -ATOM 17848 N N . GLU F . 50 ? -62.406 -36.365 4.951 0.00 0 F -ATOM 17849 C CA . GLU F . 50 ? -61.267 -36.432 4.033 0.00 0 F -ATOM 17850 C C . GLU F . 50 ? -60.715 -35.045 3.731 0.00 0 F -ATOM 17851 O O . GLU F . 50 ? -61.445 -34.049 3.785 0.00 0 F -ATOM 17852 C CB . GLU F . 50 ? -61.635 -37.167 2.739 0.00 0 F -ATOM 17853 C CG . GLU F . 50 ? -62.795 -36.581 1.949 0.00 0 F -ATOM 17854 C CD . GLU F . 50 ? -63.003 -37.266 0.604 0.00 0 F -ATOM 17855 O OE1 . GLU F . 50 ? -62.399 -38.332 0.369 0.00 0 F -ATOM 17856 O OE2 . GLU F . 50 ? -63.775 -36.743 -0.229 0.00 0 F -ATOM 17857 N N . ILE F . 51 ? -59.428 -34.978 3.411 0.00 0 F -ATOM 17858 C CA . ILE F . 51 ? -58.771 -33.697 3.162 0.00 0 F -ATOM 17859 C C . ILE F . 51 ? -57.673 -33.859 2.102 0.00 0 F -ATOM 17860 O O . ILE F . 51 ? -56.966 -34.875 2.091 0.00 0 F -ATOM 17861 C CB . ILE F . 51 ? -58.245 -33.080 4.490 0.00 0 F -ATOM 17862 C CG1 . ILE F . 51 ? -57.501 -31.761 4.263 0.00 0 F -ATOM 17863 C CG2 . ILE F . 51 ? -57.400 -34.082 5.277 0.00 0 F -ATOM 17864 C CD1 . ILE F . 51 ? -57.381 -30.915 5.511 0.00 0 F -ATOM 17865 N N . LEU F . 52 ? -57.562 -32.876 1.199 0.00 0 F -ATOM 17866 C CA . LEU F . 52 ? -56.570 -32.899 0.115 0.00 0 F -ATOM 17867 C C . LEU F . 52 ? -55.398 -31.976 0.406 0.00 0 F -ATOM 17868 O O . LEU F . 52 ? -55.505 -30.767 0.223 0.00 0 F -ATOM 17869 C CB . LEU F . 52 ? -57.220 -32.527 -1.222 0.00 0 F -ATOM 17870 C CG . LEU F . 52 ? -56.402 -32.713 -2.512 0.00 0 F -ATOM 17871 C CD1 . LEU F . 52 ? -56.072 -34.177 -2.776 0.00 0 F -ATOM 17872 C CD2 . LEU F . 52 ? -57.139 -32.118 -3.703 0.00 0 F -ATOM 17873 N N . PRO F . 53 ? -54.270 -32.551 0.853 0.00 0 F -ATOM 17874 C CA . PRO F . 53 ? -53.062 -31.855 1.320 0.00 0 F -ATOM 17875 C C . PRO F . 53 ? -52.730 -30.490 0.670 0.00 0 F -ATOM 17876 O O . PRO F . 53 ? -52.490 -29.509 1.380 -0.81 0 F -ATOM 17877 C CB . PRO F . 53 ? -51.961 -32.884 1.055 0.00 0 F -ATOM 17878 C CG . PRO F . 53 ? -52.641 -34.187 1.288 0.00 0 F -ATOM 17879 C CD . PRO F . 53 ? -54.105 -34.014 0.957 0.00 0 F -ATOM 17880 N N . GLY F . 54 ? -52.713 -30.414 -0.653 0.00 0 F -ATOM 17881 C CA . GLY F . 54 ? -52.321 -29.162 -1.309 0.00 0 F -ATOM 17882 C C . GLY F . 54 ? -53.320 -28.034 -1.091 0.00 0 F -ATOM 17883 O O . GLY F . 54 ? -52.956 -26.928 -0.708 0.00 0 F -ATOM 17884 N N . SER F . 55 ? -54.587 -28.344 -1.337 0.00 0 F -ATOM 17885 C CA . SER F . 55 ? -55.671 -27.386 -1.310 0.00 0 F -ATOM 17886 C C . SER F . 55 ? -56.088 -27.099 0.113 0.00 0 F -ATOM 17887 O O . SER F . 55 ? -55.356 -27.399 1.055 -2.69 0 F -ATOM 17888 C CB . SER F . 55 ? -56.852 -27.995 -2.041 0.00 0 F -ATOM 17889 O OG . SER F . 55 ? -57.175 -29.258 -1.477 0.00 0 F -ATOM 17890 N N . GLY F . 56 ? -57.273 -26.519 0.267 -1.51 0 F -ATOM 17891 C CA . GLY F . 56 ? -57.904 -26.403 1.575 0.00 0 F -ATOM 17892 C C . GLY F . 56 ? -59.273 -27.061 1.565 0.00 0 F -ATOM 17893 O O . GLY F . 56 ? -60.171 -26.644 2.305 -0.40 0 F -ATOM 17894 N N . TYR F . 57 ? -59.435 -28.082 0.716 0.00 0 F -ATOM 17895 C CA . TYR F . 57 ? -60.712 -28.781 0.548 0.00 0 F -ATOM 17896 C C . TYR F . 57 ? -60.887 -29.826 1.635 0.00 0 F -ATOM 17897 O O . TYR F . 57 ? -59.977 -30.611 1.913 0.00 0 F -ATOM 17898 C CB . TYR F . 57 ? -60.808 -29.441 -0.837 0.00 0 F -ATOM 17899 C CG . TYR F . 57 ? -60.599 -28.498 -2.018 0.00 0 F -ATOM 17900 C CD1 . TYR F . 57 ? -61.095 -27.192 -1.988 0.00 0 F -ATOM 17901 C CD2 . TYR F . 57 ? -59.928 -28.920 -3.174 0.00 0 F -ATOM 17902 C CE1 . TYR F . 57 ? -60.911 -26.325 -3.053 0.00 0 F -ATOM 17903 C CE2 . TYR F . 57 ? -59.740 -28.055 -4.247 0.00 0 F -ATOM 17904 C CZ . TYR F . 57 ? -60.236 -26.758 -4.179 0.00 0 F -ATOM 17905 O OH . TYR F . 57 ? -60.080 -25.871 -5.220 0.00 0 F -ATOM 17906 N N . ILE F . 58 ? -62.053 -29.815 2.268 0.00 0 F -ATOM 17907 C CA . ILE F . 58 ? -62.376 -30.794 3.303 0.00 0 F -ATOM 17908 C C . ILE F . 58 ? -63.803 -31.298 3.107 0.00 0 F -ATOM 17909 O O . ILE F . 58 ? -64.669 -30.571 2.600 -0.54 0 F -ATOM 17910 C CB . ILE F . 58 ? -62.236 -30.231 4.738 0.00 0 F -ATOM 17911 C CG1 . ILE F . 58 ? -60.998 -29.361 4.889 0.00 0 F -ATOM 17912 C CG2 . ILE F . 58 ? -62.161 -31.358 5.755 0.00 0 F -ATOM 17913 C CD1 . ILE F . 58 ? -60.726 -28.967 6.322 0.00 0 F -ATOM 17914 N N . HIS F . 59 ? -64.030 -32.553 3.493 0.00 0 F -ATOM 17915 C CA . HIS F . 59 ? -65.360 -33.123 3.532 0.00 0 F -ATOM 17916 C C . HIS F . 59 ? -65.516 -33.884 4.808 0.00 0 F -ATOM 17917 O O . HIS F . 59 ? -64.826 -34.878 5.032 0.00 0 F -ATOM 17918 C CB . HIS F . 59 ? -65.634 -33.972 2.294 0.00 0 F -ATOM 17919 C CG . HIS F . 59 ? -65.678 -33.167 1.018 0.00 0 F -ATOM 17920 N ND1 . HIS F . 59 ? -66.775 -32.496 0.624 -0.59 0 F -ATOM 17921 C CD2 . HIS F . 59 ? -64.695 -32.899 0.070 0.00 0 F -ATOM 17922 C CE1 . HIS F . 59 ? -66.520 -31.851 -0.531 0.00 0 F -ATOM 17923 N NE2 . HIS F . 59 ? -65.247 -32.099 -0.871 0.00 0 F -ATOM 17924 N N . TYR F . 60 ? -66.410 -33.370 5.660 -2.61 0 F -ATOM 17925 C CA . TYR F . 60 ? -66.679 -33.870 7.012 0.00 0 F -ATOM 17926 C C . TYR F . 60 ? -67.898 -34.766 6.996 0.00 0 F -ATOM 17927 O O . TYR F . 60 ? -68.801 -34.586 6.181 0.00 0 F -ATOM 17928 C CB . TYR F . 60 ? -66.985 -32.699 7.968 0.00 0 F -ATOM 17929 C CG . TYR F . 60 ? -65.787 -31.897 8.432 0.00 0 F -ATOM 17930 C CD1 . TYR F . 60 ? -65.515 -30.629 7.905 0.00 0 F -ATOM 17931 C CD2 . TYR F . 60 ? -64.924 -32.402 9.406 0.00 0 F -ATOM 17932 C CE1 . TYR F . 60 ? -64.408 -29.895 8.333 0.00 0 F -ATOM 17933 C CE2 . TYR F . 60 ? -63.822 -31.678 9.845 0.00 0 F -ATOM 17934 C CZ . TYR F . 60 ? -63.556 -30.428 9.310 0.00 0 F -ATOM 17935 O OH . TYR F . 60 ? -62.442 -29.730 9.759 -1.48 0 F -ATOM 17936 N N . ASN F . 61 ? -67.936 -35.729 7.907 0.00 0 F -ATOM 17937 C CA . ASN F . 61 ? -69.188 -36.365 8.255 0.00 0 F -ATOM 17938 C C . ASN F . 61 ? -69.816 -35.450 9.299 0.00 0 F -ATOM 17939 O O . ASN F . 61 ? -69.174 -35.115 10.292 0.00 0 F -ATOM 17940 C CB . ASN F . 61 ? -68.929 -37.766 8.798 0.00 0 F -ATOM 17941 C CG . ASN F . 61 ? -70.096 -38.328 9.587 0.00 0 F -ATOM 17942 O OD1 . ASN F . 61 ? -71.144 -37.699 9.722 0.00 0 F -ATOM 17943 N ND2 . ASN F . 61 ? -69.908 -39.523 10.125 -6.98 0 F -ATOM 17944 N N . GLU F . 62 ? -71.060 -35.041 9.056 -1.09 0 F -ATOM 17945 C CA . GLU F . 62 ? -71.752 -34.024 9.858 0.00 0 F -ATOM 17946 C C . GLU F . 62 ? -71.796 -34.344 11.339 0.00 0 F -ATOM 17947 O O . GLU F . 62 ? -71.759 -33.441 12.178 -1.88 0 F -ATOM 17948 C CB . GLU F . 62 ? -73.166 -33.801 9.333 0.00 0 F -ATOM 17949 C CG . GLU F . 62 ? -73.226 -32.950 8.075 0.00 0 F -ATOM 17950 C CD . GLU F . 62 ? -73.451 -31.482 8.377 0.00 0 F -ATOM 17951 O OE1 . GLU F . 62 ? -72.499 -30.679 8.231 -3.21 0 F -ATOM 17952 O OE2 . GLU F . 62 ? -74.588 -31.131 8.767 0.00 0 F -ATOM 17953 N N . LYS F . 63 ? -71.854 -35.632 11.657 0.00 0 F -ATOM 17954 C CA . LYS F . 63 ? -71.813 -36.094 13.040 0.00 0 F -ATOM 17955 C C . LYS F . 63 ? -70.603 -35.531 13.813 0.00 0 F -ATOM 17956 O O . LYS F . 63 ? -70.683 -35.313 15.021 -4.43 0 F -ATOM 17957 C CB . LYS F . 63 ? -71.833 -37.629 13.066 0.00 0 F -ATOM 17958 C CG . LYS F . 63 ? -72.052 -38.264 14.436 0.00 0 F -ATOM 17959 C CD . LYS F . 63 ? -72.262 -39.775 14.326 0.00 0 F -ATOM 17960 C CE . LYS F . 63 ? -71.805 -40.526 15.578 0.00 0 F -ATOM 17961 N NZ . LYS F . 63 ? -72.846 -40.630 16.637 0.00 0 F -ATOM 17962 N N . PHE F . 64 ? -69.508 -35.259 13.104 0.00 0 F -ATOM 17963 C CA . PHE F . 64 ? -68.222 -34.952 13.725 0.00 0 F -ATOM 17964 C C . PHE F . 64 ? -67.732 -33.518 13.534 0.00 0 F -ATOM 17965 O O . PHE F . 64 ? -66.589 -33.201 13.895 0.00 0 F -ATOM 17966 C CB . PHE F . 64 ? -67.166 -35.932 13.223 0.00 0 F -ATOM 17967 C CG . PHE F . 64 ? -67.319 -37.306 13.780 0.00 0 F -ATOM 17968 C CD1 . PHE F . 64 ? -68.183 -38.214 13.191 0.00 0 F -ATOM 17969 C CD2 . PHE F . 64 ? -66.602 -37.692 14.908 0.00 0 F -ATOM 17970 C CE1 . PHE F . 64 ? -68.339 -39.487 13.724 0.00 0 F -ATOM 17971 C CE2 . PHE F . 64 ? -66.747 -38.964 15.445 0.00 0 F -ATOM 17972 C CZ . PHE F . 64 ? -67.621 -39.866 14.853 0.00 0 F -ATOM 17973 N N . LYS F . 65 ? -68.585 -32.655 12.976 0.00 0 F -ATOM 17974 C CA . LYS F . 65 ? -68.283 -31.222 12.907 0.00 0 F -ATOM 17975 C C . LYS F . 65 ? -68.185 -30.622 14.301 0.00 0 F -ATOM 17976 O O . LYS F . 65 ? -69.000 -30.921 15.177 0.00 0 F -ATOM 17977 C CB . LYS F . 65 ? -69.314 -30.459 12.073 0.00 0 F -ATOM 17978 C CG . LYS F . 65 ? -68.891 -30.266 10.622 0.00 0 F -ATOM 17979 C CD . LYS F . 65 ? -69.733 -29.212 9.920 0.00 0 F -ATOM 17980 C CE . LYS F . 65 ? -69.578 -29.301 8.408 0.00 0 F -ATOM 17981 N NZ . LYS F . 65 ? -68.237 -28.853 7.943 0.00 0 F -ATOM 17982 N N . GLY F . 66 ? -67.170 -29.786 14.501 -2.19 0 F -ATOM 17983 C CA . GLY F . 66 ? -66.893 -29.209 15.811 0.00 0 F -ATOM 17984 C C . GLY F . 66 ? -66.063 -30.152 16.659 0.00 0 F -ATOM 17985 O O . GLY F . 66 ? -65.344 -29.715 17.556 -2.55 0 F -ATOM 17986 N N . LYS F . 67 ? -66.157 -31.448 16.365 0.00 0 F -ATOM 17987 C CA . LYS F . 67 ? -65.412 -32.470 17.087 0.00 0 F -ATOM 17988 C C . LYS F . 67 ? -64.038 -32.714 16.481 0.00 0 F -ATOM 17989 O O . LYS F . 67 ? -63.014 -32.594 17.165 0.00 0 F -ATOM 17990 C CB . LYS F . 67 ? -66.202 -33.777 17.122 0.00 0 F -ATOM 17991 C CG . LYS F . 67 ? -65.384 -34.984 17.572 0.00 0 F -ATOM 17992 C CD . LYS F . 67 ? -65.077 -34.962 19.062 0.00 0 F -ATOM 17993 C CE . LYS F . 67 ? -66.294 -35.362 19.884 0.00 0 F -ATOM 17994 N NZ . LYS F . 67 ? -66.116 -34.983 21.311 -1.26 0 F -ATOM 17995 N N . ALA F . 68 ? -64.035 -33.085 15.202 0.00 0 F -ATOM 17996 C CA . ALA F . 68 ? -62.808 -33.354 14.460 0.00 0 F -ATOM 17997 C C . ALA F . 68 ? -62.431 -32.148 13.599 0.00 0 F -ATOM 17998 O O . ALA F . 68 ? -63.293 -31.536 12.950 0.00 0 F -ATOM 17999 C CB . ALA F . 68 ? -62.973 -34.596 13.603 0.00 0 F -ATOM 18000 N N . THR F . 69 ? -61.146 -31.806 13.612 0.00 0 F -ATOM 18001 C CA . THR F . 69 ? -60.616 -30.709 12.807 0.00 0 F -ATOM 18002 C C . THR F . 69 ? -59.504 -31.241 11.922 0.00 0 F -ATOM 18003 O O . THR F . 69 ? -58.545 -31.855 12.427 0.00 0 F -ATOM 18004 C CB . THR F . 69 ? -59.990 -29.609 13.679 0.00 0 F -ATOM 18005 O OG1 . THR F . 69 ? -60.698 -29.502 14.924 -3.62 0 F -ATOM 18006 C CG2 . THR F . 69 ? -59.991 -28.281 12.937 0.00 0 F -ATOM 18007 N N . PHE F . 70 ? -59.607 -30.996 10.615 0.00 0 F -ATOM 18008 C CA . PHE F . 70 ? -58.600 -31.522 9.689 0.00 0 F -ATOM 18009 C C . PHE F . 70 ? -57.622 -30.470 9.158 0.00 0 F -ATOM 18010 O O . PHE F . 70 ? -58.027 -29.434 8.614 0.00 0 F -ATOM 18011 C CB . PHE F . 70 ? -59.258 -32.301 8.540 0.00 0 F -ATOM 18012 C CG . PHE F . 70 ? -60.143 -33.433 8.993 0.00 0 F -ATOM 18013 C CD1 . PHE F . 70 ? -59.638 -34.468 9.765 0.00 0 F -ATOM 18014 C CD2 . PHE F . 70 ? -61.469 -33.470 8.631 0.00 0 F -ATOM 18015 C CE1 . PHE F . 70 ? -60.450 -35.510 10.189 0.00 0 F -ATOM 18016 C CE2 . PHE F . 70 ? -62.285 -34.511 9.038 0.00 0 F -ATOM 18017 C CZ . PHE F . 70 ? -61.777 -35.534 9.821 0.00 0 F -ATOM 18018 N N . THR F . 71 ? -56.332 -30.738 9.347 0.00 0 F -ATOM 18019 C CA . THR F . 71 ? -55.268 -29.977 8.690 0.00 0 F -ATOM 18020 C C . THR F . 71 ? -54.241 -30.923 8.072 0.00 0 F -ATOM 18021 O O . THR F . 71 ? -54.167 -32.107 8.436 0.00 0 F -ATOM 18022 C CB . THR F . 71 ? -54.511 -29.035 9.652 0.00 0 F -ATOM 18023 O OG1 . THR F . 71 ? -53.871 -29.801 10.681 -1.07 0 F -ATOM 18024 C CG2 . THR F . 71 ? -55.433 -28.001 10.263 0.00 0 F -ATOM 18025 N N . THR F . 72 ? -53.454 -30.394 7.136 0.00 0 F -ATOM 18026 C CA . THR F . 72 ? -52.321 -31.116 6.562 0.00 0 F -ATOM 18027 C C . THR F . 72 ? -51.141 -30.166 6.494 0.00 0 F -ATOM 18028 O O . THR F . 72 ? -51.291 -28.969 6.736 0.00 0 F -ATOM 18029 C CB . THR F . 72 ? -52.624 -31.619 5.145 0.00 0 F -ATOM 18030 O OG1 . THR F . 72 ? -52.894 -30.500 4.297 -0.40 0 F -ATOM 18031 C CG2 . THR F . 72 ? -53.837 -32.534 5.142 0.00 0 F -ATOM 18032 N N . ASP F . 73 ? -49.976 -30.702 6.152 0.00 0 F -ATOM 18033 C CA . ASP F . 73 ? -48.749 -29.924 6.068 0.00 0 F -ATOM 18034 C C . ASP F . 73 ? -47.843 -30.486 4.954 0.00 0 F -ATOM 18035 O O . ASP F . 73 ? -47.209 -31.548 5.104 0.00 0 F -ATOM 18036 C CB . ASP F . 73 ? -48.044 -29.934 7.428 0.00 0 F -ATOM 18037 C CG . ASP F . 73 ? -46.736 -29.147 7.436 0.00 0 F -ATOM 18038 O OD1 . ASP F . 73 ? -46.181 -28.812 6.361 0.00 0 F -ATOM 18039 O OD2 . ASP F . 73 ? -46.249 -28.871 8.553 0.00 0 F -ATOM 18040 N N . THR F . 74 ? -47.786 -29.749 3.845 -3.28 0 F -ATOM 18041 C CA . THR F . 74 ? -47.107 -30.186 2.630 0.00 0 F -ATOM 18042 C C . THR F . 74 ? -45.594 -30.370 2.800 0.00 0 F -ATOM 18043 O O . THR F . 74 ? -45.020 -31.293 2.222 -1.48 0 F -ATOM 18044 C CB . THR F . 74 ? -47.384 -29.210 1.476 0.00 0 F -ATOM 18045 O OG1 . THR F . 74 ? -48.765 -28.860 1.486 -0.81 0 F -ATOM 18046 C CG2 . THR F . 74 ? -47.047 -29.840 0.127 0.00 0 F -ATOM 18047 N N . SER F . 75 ? -44.955 -29.508 3.591 0.00 0 F -ATOM 18048 C CA . SER F . 75 ? -43.499 -29.513 3.705 0.00 0 F -ATOM 18049 C C . SER F . 75 ? -42.951 -30.650 4.572 0.00 0 F -ATOM 18050 O O . SER F . 75 ? -41.733 -30.818 4.693 0.00 0 F -ATOM 18051 C CB . SER F . 75 ? -42.985 -28.158 4.193 0.00 0 F -ATOM 18052 O OG . SER F . 75 ? -43.385 -27.891 5.523 0.00 0 F -ATOM 18053 N N . SER F . 76 ? -43.850 -31.434 5.167 0.00 0 F -ATOM 18054 C CA . SER F . 76 ? -43.462 -32.588 5.979 0.00 0 F -ATOM 18055 C C . SER F . 76 ? -44.299 -33.803 5.598 0.00 0 F -ATOM 18056 O O . SER F . 76 ? -44.214 -34.865 6.241 -1.07 0 F -ATOM 18057 C CB . SER F . 76 ? -43.655 -32.275 7.458 0.00 0 F -ATOM 18058 O OG . SER F . 76 ? -45.008 -31.950 7.699 -1.07 0 F -ATOM 18059 N N . ASN F . 77 ? -45.122 -33.637 4.564 0.00 0 F -ATOM 18060 C CA . ASN F . 77 ? -45.976 -34.713 4.064 0.00 0 F -ATOM 18061 C C . ASN F . 77 ? -46.933 -35.314 5.099 0.00 0 F -ATOM 18062 O O . ASN F . 77 ? -47.351 -36.470 4.974 0.00 0 F -ATOM 18063 C CB . ASN F . 77 ? -45.114 -35.808 3.436 0.00 0 F -ATOM 18064 C CG . ASN F . 77 ? -44.399 -35.333 2.197 0.00 0 F -ATOM 18065 O OD1 . ASN F . 77 ? -44.977 -34.624 1.375 0.00 0 F -ATOM 18066 N ND2 . ASN F . 77 ? -43.135 -35.713 2.057 0.00 0 F -ATOM 18067 N N . THR F . 78 ? -47.306 -34.508 6.089 0.00 0 F -ATOM 18068 C CA . THR F . 78 ? -47.982 -34.996 7.289 0.00 0 F -ATOM 18069 C C . THR F . 78 ? -49.422 -34.497 7.388 0.00 0 F -ATOM 18070 O O . THR F . 78 ? -49.673 -33.296 7.284 0.00 0 F -ATOM 18071 C CB . THR F . 78 ? -47.171 -34.598 8.544 0.00 0 F -ATOM 18072 O OG1 . THR F . 78 ? -45.894 -35.249 8.500 -2.28 0 F -ATOM 18073 C CG2 . THR F . 78 ? -47.887 -34.989 9.820 0.00 0 F -ATOM 18074 N N . ALA F . 79 ? -50.360 -35.423 7.566 0.00 0 F -ATOM 18075 C CA . ALA F . 79 ? -51.758 -35.072 7.821 0.00 0 F -ATOM 18076 C C . ALA F . 79 ? -52.030 -35.038 9.322 0.00 0 F -ATOM 18077 O O . ALA F . 79 ? -51.370 -35.723 10.094 0.00 0 F -ATOM 18078 C CB . ALA F . 79 ? -52.692 -36.057 7.135 0.00 0 F -ATOM 18079 N N . TYR F . 80 ? -53.006 -34.241 9.736 0.00 0 F -ATOM 18080 C CA . TYR F . 80 ? -53.351 -34.151 11.147 0.00 0 F -ATOM 18081 C C . TYR F . 80 ? -54.837 -34.210 11.360 0.00 0 F -ATOM 18082 O O . TYR F . 80 ? -55.617 -33.628 10.598 0.00 0 F -ATOM 18083 C CB . TYR F . 80 ? -52.849 -32.847 11.752 0.00 0 F -ATOM 18084 C CG . TYR F . 80 ? -51.355 -32.701 11.789 0.00 0 F -ATOM 18085 C CD1 . TYR F . 80 ? -50.585 -33.394 12.722 0.00 0 F -ATOM 18086 C CD2 . TYR F . 80 ? -50.705 -31.857 10.904 0.00 0 F -ATOM 18087 C CE1 . TYR F . 80 ? -49.203 -33.252 12.757 0.00 0 F -ATOM 18088 C CE2 . TYR F . 80 ? -49.335 -31.713 10.936 0.00 0 F -ATOM 18089 C CZ . TYR F . 80 ? -48.594 -32.406 11.859 0.00 0 F -ATOM 18090 O OH . TYR F . 80 ? -47.236 -32.249 11.873 -2.28 0 F -ATOM 18091 N N . MET F . 81 ? -55.224 -34.907 12.418 0.00 0 F -ATOM 18092 C CA . MET F . 81 ? -56.584 -34.798 12.936 0.00 0 F -ATOM 18093 C C . MET F . 81 ? -56.552 -34.258 14.353 0.00 0 F -ATOM 18094 O O . MET F . 81 ? -55.650 -34.557 15.123 0.00 0 F -ATOM 18095 C CB . MET F . 81 ? -57.323 -36.134 12.890 0.00 0 F -ATOM 18096 C CG . MET F . 81 ? -58.797 -36.010 13.224 0.00 0 F -ATOM 18097 S SD . MET F . 81 ? -59.701 -37.549 12.995 0.00 0 F -ATOM 18098 C CE . MET F . 81 ? -58.936 -38.577 14.249 0.00 0 F -ATOM 18099 N N . GLN F . 82 ? -57.546 -33.442 14.668 0.00 0 F -ATOM 18100 C CA . GLN F . 82 ? -57.707 -32.895 15.993 0.00 0 F -ATOM 18101 C C . GLN F . 82 ? -59.074 -33.267 16.531 0.00 0 F -ATOM 18102 O O . GLN F . 82 ? -60.107 -33.056 15.892 0.00 0 F -ATOM 18103 C CB . GLN F . 82 ? -57.550 -31.390 15.957 0.00 0 F -ATOM 18104 C CG . GLN F . 82 ? -57.165 -30.796 17.292 0.00 0 F -ATOM 18105 C CD . GLN F . 82 ? -56.324 -29.545 17.135 0.00 0 F -ATOM 18106 O OE1 . GLN F . 82 ? -55.444 -29.475 16.270 -2.14 0 F -ATOM 18107 N NE2 . GLN F . 82 ? -56.586 -28.551 17.976 0.00 0 F -ATOM 18108 N N . LEU F . 83 ? -59.054 -33.833 17.726 0.00 0 F -ATOM 18109 C CA . LEU F . 83 ? -60.246 -34.292 18.418 0.00 0 F -ATOM 18110 C C . LEU F . 83 ? -60.339 -33.432 19.675 0.00 0 F -ATOM 18111 O O . LEU F . 83 ? -59.371 -33.347 20.458 0.00 0 F -ATOM 18112 C CB . LEU F . 83 ? -60.050 -35.762 18.798 0.00 0 F -ATOM 18113 C CG . LEU F . 83 ? -60.751 -36.970 18.143 0.00 0 F -ATOM 18114 C CD1 . LEU F . 83 ? -61.481 -36.706 16.836 0.00 0 F -ATOM 18115 C CD2 . LEU F . 83 ? -59.704 -38.051 17.955 0.00 0 F -ATOM 18116 N N . SER F . 84 ? -61.484 -32.779 19.857 0.00 0 F -ATOM 18117 C CA . SER F . 84 ? -61.665 -31.847 20.968 0.00 0 F -ATOM 18118 C C . SER F . 84 ? -62.846 -32.248 21.840 0.00 0 F -ATOM 18119 O O . SER F . 84 ? -63.664 -33.075 21.428 0.00 0 F -ATOM 18120 C CB . SER F . 84 ? -61.852 -30.426 20.437 0.00 0 F -ATOM 18121 O OG . SER F . 84 ? -63.059 -30.326 19.698 0.00 0 F -ATOM 18122 N N . SER F . 85 ? -62.932 -31.655 23.037 -3.28 0 F -ATOM 18123 C CA . SER F . 85 ? -63.957 -31.997 24.042 0.00 0 F -ATOM 18124 C C . SER F . 85 ? -64.010 -33.503 24.256 0.00 0 F -ATOM 18125 O O . SER F . 85 ? -65.089 -34.098 24.261 -1.07 0 F -ATOM 18126 C CB . SER F . 85 ? -65.344 -31.491 23.624 0.00 0 F -ATOM 18127 O OG . SER F . 85 ? -65.289 -30.149 23.182 0.00 0 F -ATOM 18128 N N . LEU F . 86 ? -62.840 -34.114 24.414 0.00 0 F -ATOM 18129 C CA . LEU F . 86 ? -62.733 -35.560 24.445 0.00 0 F -ATOM 18130 C C . LEU F . 86 ? -63.606 -36.153 25.534 0.00 0 F -ATOM 18131 O O . LEU F . 86 ? -63.482 -35.793 26.707 0.00 0 F -ATOM 18132 C CB . LEU F . 86 ? -61.279 -35.982 24.642 0.00 0 F -ATOM 18133 C CG . LEU F . 86 ? -60.347 -35.914 23.435 0.00 0 F -ATOM 18134 C CD1 . LEU F . 86 ? -58.919 -35.862 23.922 0.00 0 F -ATOM 18135 C CD2 . LEU F . 86 ? -60.530 -37.107 22.510 0.00 0 F -ATOM 18136 N N . THR F . 87 ? -64.510 -37.041 25.130 0.00 0 F -ATOM 18137 C CA . THR F . 87 ? -65.338 -37.807 26.072 0.00 0 F -ATOM 18138 C C . THR F . 87 ? -65.011 -39.301 25.999 0.00 0 F -ATOM 18139 O O . THR F . 87 ? -64.089 -39.710 25.291 0.00 0 F -ATOM 18140 C CB . THR F . 87 ? -66.850 -37.583 25.839 0.00 0 F -ATOM 18141 O OG1 . THR F . 87 ? -67.232 -38.081 24.551 -0.40 0 F -ATOM 18142 C CG2 . THR F . 87 ? -67.196 -36.110 25.928 0.00 0 F -ATOM 18143 N N . SER F . 88 ? -65.765 -40.113 26.732 0.00 0 F -ATOM 18144 C CA . SER F . 88 ? -65.570 -41.566 26.719 0.00 0 F -ATOM 18145 C C . SER F . 88 ? -65.963 -42.167 25.376 0.00 0 F -ATOM 18146 O O . SER F . 88 ? -65.398 -43.177 24.944 0.00 0 F -ATOM 18147 C CB . SER F . 88 ? -66.352 -42.231 27.850 0.00 0 F -ATOM 18148 O OG . SER F . 88 ? -65.585 -42.226 29.041 0.00 0 F -ATOM 18149 N N . GLU F . 89 ? -66.925 -41.530 24.717 -1.09 0 F -ATOM 18150 C CA . GLU F . 89 ? -67.368 -41.965 23.407 0.00 0 F -ATOM 18151 C C . GLU F . 89 ? -66.301 -41.738 22.324 0.00 0 F -ATOM 18152 O O . GLU F . 89 ? -66.482 -42.158 21.186 0.00 0 F -ATOM 18153 C CB . GLU F . 89 ? -68.697 -41.290 23.037 0.00 0 F -ATOM 18154 C CG . GLU F . 89 ? -69.924 -41.878 23.730 0.00 0 F -ATOM 18155 C CD . GLU F . 89 ? -70.566 -43.041 22.974 0.00 0 F -ATOM 18156 O OE1 . GLU F . 89 ? -69.861 -43.792 22.254 -2.55 0 F -ATOM 18157 O OE2 . GLU F . 89 ? -71.797 -43.218 23.106 0.00 0 F -ATOM 18158 N N . ASP F . 90 ? -65.190 -41.093 22.679 0.00 0 F -ATOM 18159 C CA . ASP F . 90 ? -64.129 -40.819 21.708 0.00 0 F -ATOM 18160 C C . ASP F . 90 ? -62.945 -41.780 21.776 0.00 0 F -ATOM 18161 O O . ASP F . 90 ? -62.074 -41.767 20.911 0.00 0 F -ATOM 18162 C CB . ASP F . 90 ? -63.675 -39.366 21.800 0.00 0 F -ATOM 18163 C CG . ASP F . 90 ? -64.715 -38.402 21.255 0.00 0 F -ATOM 18164 O OD1 . ASP F . 90 ? -65.220 -38.611 20.123 -1.07 0 F -ATOM 18165 O OD2 . ASP F . 90 ? -65.032 -37.432 21.970 0.00 0 F -ATOM 18166 N N . SER F . 91 ? -62.926 -42.620 22.803 0.00 0 F -ATOM 18167 C CA . SER F . 91 ? -61.918 -43.666 22.928 0.00 0 F -ATOM 18168 C C . SER F . 91 ? -62.150 -44.698 21.834 0.00 0 F -ATOM 18169 O O . SER F . 91 ? -63.257 -45.245 21.700 -4.69 0 F -ATOM 18170 C CB . SER F . 91 ? -61.984 -44.313 24.306 0.00 0 F -ATOM 18171 O OG . SER F . 91 ? -62.248 -43.336 25.300 -0.40 0 F -ATOM 18172 N N . ALA F . 92 ? -61.100 -44.943 21.049 -0.42 0 F -ATOM 18173 C CA . ALA F . 92 ? -61.181 -45.720 19.816 0.00 0 F -ATOM 18174 C C . ALA F . 92 ? -59.804 -45.800 19.218 0.00 0 F -ATOM 18175 O O . ALA F . 92 ? -58.898 -45.120 19.669 0.00 0 F -ATOM 18176 C CB . ALA F . 92 ? -62.112 -45.040 18.826 0.00 0 F -ATOM 18177 N N . VAL F . 93 ? -59.637 -46.647 18.211 0.00 0 F -ATOM 18178 C CA . VAL F . 93 ? -58.477 -46.528 17.354 0.00 0 F -ATOM 18179 C C . VAL F . 93 ? -58.925 -45.762 16.122 0.00 0 F -ATOM 18180 O O . VAL F . 93 ? -59.968 -46.063 15.554 0.00 0 F -ATOM 18181 C CB . VAL F . 93 ? -57.886 -47.885 16.968 0.00 0 F -ATOM 18182 C CG1 . VAL F . 93 ? -56.778 -47.690 15.944 0.00 0 F -ATOM 18183 C CG2 . VAL F . 93 ? -57.345 -48.594 18.205 0.00 0 F -ATOM 18184 N N . TYR F . 94 ? -58.160 -44.735 15.758 0.00 0 F -ATOM 18185 C CA . TYR F . 94 ? -58.439 -43.928 14.572 0.00 0 F -ATOM 18186 C C . TYR F . 94 ? -57.425 -44.278 13.496 0.00 0 F -ATOM 18187 O O . TYR F . 94 ? -56.215 -44.287 13.751 0.00 0 F -ATOM 18188 C CB . TYR F . 94 ? -58.378 -42.432 14.899 0.00 0 F -ATOM 18189 C CG . TYR F . 94 ? -59.458 -41.961 15.858 0.00 0 F -ATOM 18190 C CD1 . TYR F . 94 ? -59.288 -42.045 17.245 0.00 0 F -ATOM 18191 C CD2 . TYR F . 94 ? -60.652 -41.440 15.382 0.00 0 F -ATOM 18192 C CE1 . TYR F . 94 ? -60.278 -41.622 18.121 0.00 0 F -ATOM 18193 C CE2 . TYR F . 94 ? -61.641 -41.014 16.250 0.00 0 F -ATOM 18194 C CZ . TYR F . 94 ? -61.453 -41.107 17.616 0.00 0 F -ATOM 18195 O OH . TYR F . 94 ? -62.456 -40.674 18.464 0.00 0 F -ATOM 18196 N N . TYR F . 95 ? -57.928 -44.597 12.306 0.00 0 F -ATOM 18197 C CA . TYR F . 95 ? -57.088 -44.908 11.151 0.00 0 F -ATOM 18198 C C . TYR F . 95 ? -57.058 -43.780 10.108 0.00 0 F -ATOM 18199 O O . TYR F . 95 ? -58.059 -43.082 9.893 0.00 0 F -ATOM 18200 C CB . TYR F . 95 ? -57.609 -46.161 10.465 0.00 0 F -ATOM 18201 C CG . TYR F . 95 ? -57.508 -47.429 11.261 0.00 0 F -ATOM 18202 C CD1 . TYR F . 95 ? -58.644 -48.032 11.789 0.00 0 F -ATOM 18203 C CD2 . TYR F . 95 ? -56.277 -48.059 11.443 0.00 0 F -ATOM 18204 C CE1 . TYR F . 95 ? -58.557 -49.214 12.509 0.00 0 F -ATOM 18205 C CE2 . TYR F . 95 ? -56.173 -49.244 12.156 0.00 0 F -ATOM 18206 C CZ . TYR F . 95 ? -57.312 -49.817 12.681 0.00 0 F -ATOM 18207 O OH . TYR F . 95 ? -57.195 -50.991 13.377 -6.17 0 F -ATOM 18208 N N . CYS F . 96 ? -55.909 -43.610 9.461 0.00 0 F -ATOM 18209 C CA . CYS F . 96 ? -55.836 -42.792 8.258 0.00 0 F -ATOM 18210 C C . CYS F . 96 ? -55.610 -43.648 7.017 0.00 0 F -ATOM 18211 O O . CYS F . 96 ? -54.958 -44.700 7.067 0.00 0 F -ATOM 18212 C CB . CYS F . 96 ? -54.784 -41.686 8.368 0.00 0 F -ATOM 18213 S SG . CYS F . 96 ? -53.088 -42.269 8.443 0.00 0 F -ATOM 18214 N N . SER F . 97 ? -56.174 -43.182 5.904 0.00 0 F -ATOM 18215 C CA . SER F . 97 ? -56.089 -43.878 4.627 0.00 0 F -ATOM 18216 C C . SER F . 97 ? -55.900 -42.899 3.474 0.00 0 F -ATOM 18217 O O . SER F . 97 ? -55.548 -41.743 3.685 0.00 0 F -ATOM 18218 C CB . SER F . 97 ? -57.335 -44.735 4.408 0.00 0 F -ATOM 18219 O OG . SER F . 97 ? -57.169 -45.551 3.266 0.00 0 F -ATOM 18220 N N . ARG F . 98 ? -56.169 -43.370 2.263 0.00 0 F -ATOM 18221 C CA . ARG F . 98 ? -55.818 -42.674 1.024 0.00 0 F -ATOM 18222 C C . ARG F . 98 ? -56.923 -42.935 -0.002 0.00 0 F -ATOM 18223 O O . ARG F . 98 ? -57.514 -44.008 0.008 0.00 0 F -ATOM 18224 C CB . ARG F . 98 ? -54.515 -43.287 0.529 0.00 0 F -ATOM 18225 C CG . ARG F . 98 ? -53.691 -42.451 -0.409 0.00 0 F -ATOM 18226 C CD . ARG F . 98 ? -52.415 -43.196 -0.739 0.00 0 F -ATOM 18227 N NE . ARG F . 98 ? -52.628 -44.325 -1.635 0.00 0 F -ATOM 18228 C CZ . ARG F . 98 ? -51.915 -44.543 -2.736 0.00 0 F -ATOM 18229 N NH1 . ARG F . 98 ? -50.929 -43.716 -3.075 -1.09 0 F -ATOM 18230 N NH2 . ARG F . 98 ? -52.179 -45.595 -3.497 -4.37 0 F -ATOM 18231 N N . ALA F . 99 ? -57.217 -41.974 -0.878 0.00 0 F -ATOM 18232 C CA . ALA F . 99 ? -58.286 -42.175 -1.872 0.00 0 F -ATOM 18233 C C . ALA F . 99 ? -58.264 -41.221 -3.059 0.00 0 F -ATOM 18234 O O . ALA F . 99 ? -57.921 -40.039 -2.936 0.00 0 F -ATOM 18235 C CB . ALA F . 99 ? -59.671 -42.157 -1.216 0.00 0 F -ATOM 18236 N N . LEU F . 100 ? -58.642 -41.768 -4.212 0.00 0 F -ATOM 18237 C CA . LEU F . 100 ? -59.036 -40.999 -5.389 0.00 0 F -ATOM 18238 C C . LEU F . 100 ? -60.499 -41.370 -5.589 0.00 0 F -ATOM 18239 O O . LEU F . 100 ? -60.941 -42.360 -5.017 0.00 0 F -ATOM 18240 C CB . LEU F . 100 ? -58.192 -41.435 -6.586 0.00 0 F -ATOM 18241 C CG . LEU F . 100 ? -56.662 -41.404 -6.446 0.00 0 F -ATOM 18242 C CD1 . LEU F . 100 ? -55.990 -42.016 -7.665 0.00 0 F -ATOM 18243 C CD2 . LEU F . 100 ? -56.148 -39.992 -6.228 0.00 0 F -ATOM 18244 N N . ALA F . 101 ? -61.263 -40.598 -6.360 0.00 0 F -ATOM 18245 C CA . ALA F . 101 ? -62.684 -40.949 -6.602 0.00 0 F -ATOM 18246 C C . ALA F . 101 ? -62.810 -42.371 -7.168 0.00 0 F -ATOM 18247 O O . ALA F . 101 ? -63.624 -43.195 -6.726 0.00 0 F -ATOM 18248 C CB . ALA F . 101 ? -63.343 -39.942 -7.538 0.00 0 F -ATOM 18249 N N . LEU F . 102 ? -61.950 -42.631 -8.140 0.00 0 F -ATOM 18250 C CA . LEU F . 102 ? -61.814 -43.913 -8.804 0.00 0 F -ATOM 18251 C C . LEU F . 102 ? -61.347 -45.082 -7.912 0.00 0 F -ATOM 18252 O O . LEU F . 102 ? -61.649 -46.227 -8.223 0.00 0 F -ATOM 18253 C CB . LEU F . 102 ? -60.856 -43.714 -9.994 0.00 0 F -ATOM 18254 C CG . LEU F . 102 ? -59.574 -44.539 -10.089 0.00 0 F -ATOM 18255 C CD1 . LEU F . 102 ? -59.621 -45.384 -11.339 0.00 0 F -ATOM 18256 C CD2 . LEU F . 102 ? -58.364 -43.628 -10.096 0.00 0 F -ATOM 18257 N N . TYR F . 103 ? -60.619 -44.807 -6.828 0.00 0 F -ATOM 18258 C CA . TYR F . 103 ? -59.911 -45.875 -6.079 0.00 0 F -ATOM 18259 C C . TYR F . 103 ? -59.714 -45.563 -4.582 0.00 0 F -ATOM 18260 O O . TYR F . 103 ? -58.861 -44.751 -4.209 0.00 0 F -ATOM 18261 C CB . TYR F . 103 ? -58.553 -46.119 -6.745 0.00 0 F -ATOM 18262 C CG . TYR F . 103 ? -57.977 -47.491 -6.542 0.00 0 F -ATOM 18263 C CD1 . TYR F . 103 ? -58.421 -48.575 -7.305 0.00 0 F -ATOM 18264 C CD2 . TYR F . 103 ? -56.966 -47.709 -5.618 0.00 0 F -ATOM 18265 C CE1 . TYR F . 103 ? -57.884 -49.845 -7.133 0.00 0 F -ATOM 18266 C CE2 . TYR F . 103 ? -56.429 -48.974 -5.434 0.00 0 F -ATOM 18267 C CZ . TYR F . 103 ? -56.894 -50.034 -6.196 0.00 0 F -ATOM 18268 O OH . TYR F . 103 ? -56.351 -51.281 -6.023 -2.14 0 F -ATOM 18269 N N . ALA F . 104 ? -60.486 -46.212 -3.720 0.00 0 F -ATOM 18270 C CA . ALA F . 104 ? -60.557 -45.780 -2.313 0.00 0 F -ATOM 18271 C C . ALA F . 104 ? -59.878 -46.688 -1.301 0.00 0 F -ATOM 18272 O O . ALA F . 104 ? -60.168 -47.887 -1.220 0.00 0 F -ATOM 18273 C CB . ALA F . 104 ? -61.999 -45.496 -1.891 0.00 0 F -ATOM 18274 N N . MET F . 105 ? -58.967 -46.083 -0.540 0.00 0 F -ATOM 18275 C CA . MET F . 105 ? -58.364 -46.664 0.668 0.00 0 F -ATOM 18276 C C . MET F . 105 ? -57.573 -47.920 0.410 0.00 0 F -ATOM 18277 O O . MET F . 105 ? -57.902 -48.982 0.927 0.00 0 F -ATOM 18278 C CB . MET F . 105 ? -59.437 -46.904 1.737 0.00 0 F -ATOM 18279 C CG . MET F . 105 ? -60.414 -45.750 1.820 0.00 0 F -ATOM 18280 S SD . MET F . 105 ? -61.518 -45.774 3.225 0.00 0 F -ATOM 18281 C CE . MET F . 105 ? -62.490 -44.341 2.778 0.00 0 F -ATOM 18282 N N . ASP F . 106 ? -56.530 -47.807 -0.397 0.00 0 F -ATOM 18283 C CA . ASP F . 106 ? -55.739 -48.987 -0.695 0.00 0 F -ATOM 18284 C C . ASP F . 106 ? -54.639 -49.165 0.322 0.00 0 F -ATOM 18285 O O . ASP F . 106 ? -54.229 -50.285 0.589 0.00 0 F -ATOM 18286 C CB . ASP F . 106 ? -55.206 -49.014 -2.141 0.00 0 F -ATOM 18287 C CG . ASP F . 106 ? -54.734 -47.648 -2.649 0.00 0 F -ATOM 18288 O OD1 . ASP F . 106 ? -55.072 -46.609 -2.049 0.00 0 F -ATOM 18289 O OD2 . ASP F . 106 ? -54.034 -47.624 -3.684 -2.55 0 F -ATOM 18290 N N . TYR F . 107 ? -54.183 -48.063 0.909 0.00 0 F -ATOM 18291 C CA . TYR F . 107 ? -53.153 -48.124 1.931 0.00 0 F -ATOM 18292 C C . TYR F . 107 ? -53.614 -47.468 3.227 0.00 0 F -ATOM 18293 O O . TYR F . 107 ? -54.308 -46.449 3.209 0.00 0 F -ATOM 18294 C CB . TYR F . 107 ? -51.875 -47.499 1.412 0.00 0 F -ATOM 18295 C CG . TYR F . 107 ? -51.203 -48.333 0.337 0.00 0 F -ATOM 18296 C CD1 . TYR F . 107 ? -50.134 -49.171 0.658 0.00 0 F -ATOM 18297 C CD2 . TYR F . 107 ? -51.628 -48.279 -1.010 0.00 0 F -ATOM 18298 C CE1 . TYR F . 107 ? -49.505 -49.933 -0.318 0.00 0 F -ATOM 18299 C CE2 . TYR F . 107 ? -51.013 -49.046 -1.990 0.00 0 F -ATOM 18300 C CZ . TYR F . 107 ? -49.945 -49.868 -1.640 0.00 0 F -ATOM 18301 O OH . TYR F . 107 ? -49.300 -50.643 -2.586 0.00 0 F -ATOM 18302 N N . TRP F . 108 ? -53.227 -48.064 4.351 -2.61 0 F -ATOM 18303 C CA . TRP F . 108 ? -53.781 -47.704 5.648 0.00 0 F -ATOM 18304 C C . TRP F . 108 ? -52.716 -47.524 6.669 0.00 0 F -ATOM 18305 O O . TRP F . 108 ? -51.813 -48.351 6.758 0.00 0 F -ATOM 18306 C CB . TRP F . 108 ? -54.702 -48.811 6.137 0.00 0 F -ATOM 18307 C CG . TRP F . 108 ? -56.045 -48.861 5.468 0.00 0 F -ATOM 18308 C CD1 . TRP F . 108 ? -56.333 -49.189 4.143 0.00 0 F -ATOM 18309 C CD2 . TRP F . 108 ? -57.345 -48.608 6.090 0.00 0 F -ATOM 18310 N NE1 . TRP F . 108 ? -57.685 -49.150 3.912 0.00 0 F -ATOM 18311 C CE2 . TRP F . 108 ? -58.349 -48.806 5.039 0.00 0 F -ATOM 18312 C CE3 . TRP F . 108 ? -57.762 -48.239 7.358 0.00 0 F -ATOM 18313 C CZ2 . TRP F . 108 ? -59.697 -48.634 5.277 0.00 0 F -ATOM 18314 C CZ3 . TRP F . 108 ? -59.130 -48.067 7.585 0.00 0 F -ATOM 18315 C CH2 . TRP F . 108 ? -60.071 -48.260 6.567 0.00 0 F -ATOM 18316 N N . GLY F . 109 ? -52.829 -46.469 7.479 0.00 0 F -ATOM 18317 C CA . GLY F . 109 ? -51.952 -46.293 8.629 0.00 0 F -ATOM 18318 C C . GLY F . 109 ? -52.165 -47.432 9.610 0.00 0 F -ATOM 18319 O O . GLY F . 109 ? -53.163 -48.156 9.511 0.00 0 F -ATOM 18320 N N . GLN F . 110 ? -51.237 -47.605 10.551 -1.09 0 F -ATOM 18321 C CA . GLN F . 110 ? -51.324 -48.709 11.507 0.00 0 F -ATOM 18322 C C . GLN F . 110 ? -52.391 -48.452 12.572 0.00 0 F -ATOM 18323 O O . GLN F . 110 ? -52.946 -49.387 13.152 -6.17 0 F -ATOM 18324 C CB . GLN F . 110 ? -49.961 -49.016 12.141 0.00 0 F -ATOM 18325 C CG . GLN F . 110 ? -49.544 -48.107 13.283 0.00 0 F -ATOM 18326 C CD . GLN F . 110 ? -48.792 -46.874 12.821 0.00 0 F -ATOM 18327 O OE1 . GLN F . 110 ? -49.074 -46.290 11.765 0.00 0 F -ATOM 18328 N NE2 . GLN F . 110 ? -47.824 -46.460 13.623 0.00 0 F -ATOM 18329 N N . GLY F . 111 ? -52.678 -47.177 12.805 0.00 0 F -ATOM 18330 C CA . GLY F . 111 ? -53.710 -46.770 13.743 0.00 0 F -ATOM 18331 C C . GLY F . 111 ? -53.148 -45.991 14.906 0.00 0 F -ATOM 18332 O O . GLY F . 111 ? -51.960 -46.077 15.209 0.00 0 F -ATOM 18333 N N . THR F . 112 ? -54.006 -45.214 15.553 0.00 0 F -ATOM 18334 C CA . THR F . 112 ? -53.650 -44.560 16.802 0.00 0 F -ATOM 18335 C C . THR F . 112 ? -54.822 -44.688 17.758 0.00 0 F -ATOM 18336 O O . THR F . 112 ? -55.922 -44.175 17.476 0.00 0 F -ATOM 18337 C CB . THR F . 112 ? -53.287 -43.084 16.582 0.00 0 F -ATOM 18338 O OG1 . THR F . 112 ? -51.965 -43.012 16.042 0.00 0 F -ATOM 18339 C CG2 . THR F . 112 ? -53.327 -42.302 17.887 0.00 0 F -ATOM 18340 N N . SER F . 113 ? -54.596 -45.393 18.872 -0.84 0 F -ATOM 18341 C CA . SER F . 113 ? -55.624 -45.508 19.909 0.00 0 F -ATOM 18342 C C . SER F . 113 ? -55.604 -44.274 20.761 0.00 0 F -ATOM 18343 O O . SER F . 113 ? -54.561 -43.844 21.235 0.00 0 F -ATOM 18344 C CB . SER F . 113 ? -55.467 -46.758 20.784 0.00 0 F -ATOM 18345 O OG . SER F . 113 ? -54.278 -46.705 21.551 0.00 0 F -ATOM 18346 N N . VAL F . 114 ? -56.780 -43.693 20.906 0.00 0 F -ATOM 18347 C CA . VAL F . 114 ? -57.008 -42.634 21.860 0.00 0 F -ATOM 18348 C C . VAL F . 114 ? -57.846 -43.207 22.995 0.00 0 F -ATOM 18349 O O . VAL F . 114 ? -58.972 -43.670 22.774 -3.21 0 F -ATOM 18350 C CB . VAL F . 114 ? -57.749 -41.461 21.222 0.00 0 F -ATOM 18351 C CG1 . VAL F . 114 ? -57.901 -40.343 22.238 0.00 0 F -ATOM 18352 C CG2 . VAL F . 114 ? -56.989 -40.980 19.998 0.00 0 F -ATOM 18353 N N . THR F . 115 ? -57.282 -43.191 24.200 0.00 0 F -ATOM 18354 C CA . THR F . 115 ? -58.014 -43.602 25.395 0.00 0 F -ATOM 18355 C C . THR F . 115 ? -58.302 -42.395 26.279 0.00 0 F -ATOM 18356 O O . THR F . 115 ? -57.380 -41.727 26.748 0.00 0 F -ATOM 18357 C CB . THR F . 115 ? -57.240 -44.641 26.221 0.00 0 F -ATOM 18358 O OG1 . THR F . 115 ? -56.453 -45.463 25.348 -3.35 0 F -ATOM 18359 C CG2 . THR F . 115 ? -58.212 -45.491 27.026 0.00 0 F -ATOM 18360 N N . VAL F . 116 ? -59.584 -42.136 26.498 0.00 0 F -ATOM 18361 C CA . VAL F . 116 ? -60.039 -41.003 27.290 0.00 0 F -ATOM 18362 C C . VAL F . 116 ? -60.404 -41.515 28.688 0.00 0 F -ATOM 18363 O O . VAL F . 116 ? -61.378 -42.247 28.863 -6.43 0 F -ATOM 18364 C CB . VAL F . 116 ? -61.230 -40.305 26.597 0.00 0 F -ATOM 18365 C CG1 . VAL F . 116 ? -61.674 -39.079 27.363 0.00 0 F -ATOM 18366 C CG2 . VAL F . 116 ? -60.849 -39.918 25.176 0.00 0 F -ATOM 18367 N N . SER F . 117 ? -59.611 -41.130 29.678 0.00 0 F -ATOM 18368 C CA . SER F . 117 ? -59.704 -41.724 31.001 0.00 0 F -ATOM 18369 C C . SER F . 117 ? -59.391 -40.752 32.145 0.00 0 F -ATOM 18370 O O . SER F . 117 ? -58.570 -39.832 32.003 -1.07 0 F -ATOM 18371 C CB . SER F . 117 ? -58.764 -42.925 31.063 0.00 0 F -ATOM 18372 O OG . SER F . 117 ? -58.879 -43.605 32.295 -4.69 0 F -ATOM 18373 N N . SER F . 118 ? -60.044 -40.975 33.285 -2.19 0 F -ATOM 18374 C CA . SER F . 118 ? -59.779 -40.195 34.497 0.00 0 F -ATOM 18375 C C . SER F . 118 ? -58.519 -40.666 35.209 0.00 0 F -ATOM 18376 O O . SER F . 118 ? -58.030 -39.997 36.105 -2.95 0 F -ATOM 18377 C CB . SER F . 118 ? -60.969 -40.268 35.456 0.00 0 F -ATOM 18378 O OG . SER F . 118 ? -61.999 -39.376 35.058 -2.28 0 F -ATOM 18379 N N . ALA F . 119 ? -57.991 -41.808 34.778 0.00 0 F -ATOM 18380 C CA . ALA F . 119 ? -56.971 -42.543 35.522 0.00 0 F -ATOM 18381 C C . ALA F . 119 ? -55.606 -41.884 35.523 0.00 0 F -ATOM 18382 O O . ALA F . 119 ? -55.380 -40.896 34.833 -4.29 0 F -ATOM 18383 C CB . ALA F . 119 ? -56.854 -43.962 34.984 0.00 0 F -ATOM 18384 N N . LYS F . 120 ? -54.710 -42.452 36.321 0.00 0 F -ATOM 18385 C CA . LYS F . 120 ? -53.294 -42.104 36.319 0.00 0 F -ATOM 18386 C C . LYS F . 120 ? -52.456 -43.379 36.359 0.00 0 F -ATOM 18387 O O . LYS F . 120 ? -52.952 -44.461 36.697 0.00 0 F -ATOM 18388 C CB . LYS F . 120 ? -52.941 -41.204 37.509 0.00 0 F -ATOM 18389 C CG . LYS F . 120 ? -53.702 -41.530 38.786 0.00 0 F -ATOM 18390 C CD . LYS F . 120 ? -52.879 -41.234 40.028 0.00 0 F -ATOM 18391 C CE . LYS F . 120 ? -53.684 -41.493 41.290 0.00 0 F -ATOM 18392 N NZ . LYS F . 120 ? -52.823 -41.379 42.497 0.00 0 F -ATOM 18393 N N . THR F . 121 ? -51.180 -43.239 36.019 -1.09 0 F -ATOM 18394 C CA . THR F . 121 ? -50.249 -44.361 35.970 0.00 0 F -ATOM 18395 C C . THR F . 121 ? -50.186 -45.096 37.306 0.00 0 F -ATOM 18396 O O . THR F . 121 ? -50.001 -44.475 38.356 -4.69 0 F -ATOM 18397 C CB . THR F . 121 ? -48.854 -43.879 35.546 0.00 0 F -ATOM 18398 O OG1 . THR F . 121 ? -49.006 -42.783 34.636 0.00 0 F -ATOM 18399 C CG2 . THR F . 121 ? -48.063 -44.999 34.870 0.00 0 F -ATOM 18400 N N . THR F . 122 ? -50.363 -46.417 37.244 0.00 0 F -ATOM 18401 C CA . THR F . 122 ? -50.441 -47.285 38.419 0.00 0 F -ATOM 18402 C C . THR F . 122 ? -49.843 -48.645 38.063 0.00 0 F -ATOM 18403 O O . THR F . 122 ? -50.207 -49.214 37.033 0.00 0 F -ATOM 18404 C CB . THR F . 122 ? -51.907 -47.540 38.825 0.00 0 F -ATOM 18405 O OG1 . THR F . 122 ? -52.697 -46.362 38.614 -7.50 0 F -ATOM 18406 C CG2 . THR F . 122 ? -51.995 -47.968 40.274 0.00 0 F -ATOM 18407 N N . PRO F . 123 ? -48.935 -49.183 38.907 0.00 0 F -ATOM 18408 C CA . PRO F . 123 ? -48.407 -50.498 38.553 0.00 0 F -ATOM 18409 C C . PRO F . 123 ? -49.457 -51.591 38.797 0.00 0 F -ATOM 18410 O O . PRO F . 123 ? -50.404 -51.382 39.563 -0.40 0 F -ATOM 18411 C CB . PRO F . 123 ? -47.202 -50.658 39.488 0.00 0 F -ATOM 18412 C CG . PRO F . 123 ? -47.553 -49.854 40.689 0.00 0 F -ATOM 18413 C CD . PRO F . 123 ? -48.414 -48.714 40.207 0.00 0 F -ATOM 18414 N N . PRO F . 124 ? -49.307 -52.744 38.129 0.00 0 F -ATOM 18415 C CA . PRO F . 124 ? -50.275 -53.804 38.318 0.00 0 F -ATOM 18416 C C . PRO F . 124 ? -50.009 -54.588 39.592 0.00 0 F -ATOM 18417 O O . PRO F . 124 ? -48.863 -54.958 39.869 -3.62 0 F -ATOM 18418 C CB . PRO F . 124 ? -50.044 -54.700 37.100 0.00 0 F -ATOM 18419 C CG . PRO F . 124 ? -48.600 -54.530 36.778 0.00 0 F -ATOM 18420 C CD . PRO F . 124 ? -48.267 -53.108 37.146 0.00 0 F -ATOM 18421 N N . SER F . 125 ? -51.067 -54.826 40.362 0.00 0 F -ATOM 18422 C CA . SER F . 125 ? -51.014 -55.792 41.452 0.00 0 F -ATOM 18423 C C . SER F . 125 ? -50.980 -57.183 40.845 0.00 0 F -ATOM 18424 O O . SER F . 125 ? -51.721 -57.469 39.901 0.00 0 F -ATOM 18425 C CB . SER F . 125 ? -52.211 -55.628 42.375 0.00 0 F -ATOM 18426 O OG . SER F . 125 ? -52.047 -54.462 43.150 -0.95 0 F -ATOM 18427 N N . VAL F . 126 ? -50.100 -58.031 41.372 -1.09 0 F -ATOM 18428 C CA . VAL F . 126 ? -49.874 -59.359 40.801 0.00 0 F -ATOM 18429 C C . VAL F . 126 ? -50.115 -60.477 41.815 0.00 0 F -ATOM 18430 O O . VAL F . 126 ? -49.341 -60.677 42.754 0.00 0 F -ATOM 18431 C CB . VAL F . 126 ? -48.466 -59.489 40.175 0.00 0 F -ATOM 18432 C CG1 . VAL F . 126 ? -48.293 -60.858 39.536 0.00 0 F -ATOM 18433 C CG2 . VAL F . 126 ? -48.235 -58.388 39.149 0.00 0 F -ATOM 18434 N N . TYR F . 127 ? -51.190 -61.218 41.590 0.00 0 F -ATOM 18435 C CA . TYR F . 127 ? -51.616 -62.243 42.517 0.00 0 F -ATOM 18436 C C . TYR F . 127 ? -51.567 -63.638 41.877 0.00 0 F -ATOM 18437 O O . TYR F . 127 ? -52.008 -63.808 40.737 0.00 0 F -ATOM 18438 C CB . TYR F . 127 ? -53.029 -61.930 43.000 0.00 0 F -ATOM 18439 C CG . TYR F . 127 ? -53.225 -60.543 43.586 0.00 0 F -ATOM 18440 C CD1 . TYR F . 127 ? -52.514 -60.126 44.706 0.00 0 F -ATOM 18441 C CD2 . TYR F . 127 ? -54.162 -59.665 43.040 0.00 0 F -ATOM 18442 C CE1 . TYR F . 127 ? -52.714 -58.864 45.249 0.00 0 F -ATOM 18443 C CE2 . TYR F . 127 ? -54.367 -58.403 43.572 0.00 0 F -ATOM 18444 C CZ . TYR F . 127 ? -53.651 -58.008 44.679 0.00 0 F -ATOM 18445 O OH . TYR F . 127 ? -53.861 -56.751 45.216 -1.07 0 F -ATOM 18446 N N . PRO F . 128 ? -51.027 -64.641 42.609 0.00 0 F -ATOM 18447 C CA . PRO F . 128 ? -50.953 -65.997 42.074 0.00 0 F -ATOM 18448 C C . PRO F . 128 ? -52.302 -66.681 42.133 0.00 0 F -ATOM 18449 O O . PRO F . 128 ? -53.069 -66.452 43.062 0.00 0 F -ATOM 18450 C CB . PRO F . 128 ? -49.992 -66.695 43.032 0.00 0 F -ATOM 18451 C CG . PRO F . 128 ? -50.187 -65.996 44.327 0.00 0 F -ATOM 18452 C CD . PRO F . 128 ? -50.450 -64.561 43.967 0.00 0 F -ATOM 18453 N N . LEU F . 129 ? -52.594 -67.513 41.145 0.00 0 F -ATOM 18454 C CA . LEU F . 129 ? -53.798 -68.320 41.196 0.00 0 F -ATOM 18455 C C . LEU F . 129 ? -53.408 -69.799 41.185 0.00 0 F -ATOM 18456 O O . LEU F . 129 ? -53.137 -70.370 40.131 0.00 0 F -ATOM 18457 C CB . LEU F . 129 ? -54.750 -67.958 40.050 0.00 0 F -ATOM 18458 C CG . LEU F . 129 ? -55.138 -66.479 39.877 0.00 0 F -ATOM 18459 C CD1 . LEU F . 129 ? -55.879 -66.255 38.564 0.00 0 F -ATOM 18460 C CD2 . LEU F . 129 ? -55.968 -65.971 41.048 0.00 0 F -ATOM 18461 N N . ALA F . 130 ? -53.348 -70.388 42.378 -2.19 0 F -ATOM 18462 C CA . ALA F . 130 ? -53.064 -71.809 42.571 0.00 0 F -ATOM 18463 C C . ALA F . 130 ? -54.299 -72.508 43.145 0.00 0 F -ATOM 18464 O O . ALA F . 130 ? -55.043 -71.900 43.911 -5.36 0 F -ATOM 18465 C CB . ALA F . 130 ? -51.885 -71.978 43.508 0.00 0 F -ATOM 18466 N N . PRO F . 131 ? -54.520 -73.791 42.794 0.00 0 F -ATOM 18467 C CA . PRO F . 131 ? -55.779 -74.413 43.226 0.00 0 F -ATOM 18468 C C . PRO F . 131 ? -55.834 -74.693 44.730 0.00 0 F -ATOM 18469 O O . PRO F . 131 ? -54.790 -74.904 45.368 0.00 0 F -ATOM 18470 C CB . PRO F . 131 ? -55.820 -75.718 42.433 0.00 0 F -ATOM 18471 C CG . PRO F . 131 ? -54.392 -76.030 42.132 0.00 0 F -ATOM 18472 C CD . PRO F . 131 ? -53.644 -74.733 42.068 0.00 0 F -ATOM 18473 N N . GLY F . 132 ? -57.049 -74.672 45.280 -3.28 0 F -ATOM 18474 C CA . GLY F . 132 ? -57.288 -75.038 46.678 0.00 0 F -ATOM 18475 C C . GLY F . 132 ? -57.441 -76.540 46.855 0.00 0 F -ATOM 18476 O O . GLY F . 132 ? -57.070 -77.096 47.891 -7.90 0 F -ATOM 18477 N N . SER F . 133 ? -57.992 -77.193 45.834 -1.09 0 F -ATOM 18478 C CA . SER F . 133 ? -58.141 -78.647 45.804 0.00 0 F -ATOM 18479 C C . SER F . 133 ? -57.004 -79.280 44.991 0.00 0 F -ATOM 18480 O O . SER F . 133 ? -55.999 -78.624 44.706 -1.48 0 F -ATOM 18481 C CB . SER F . 133 ? -59.495 -79.016 45.185 0.00 0 F -ATOM 18482 O OG . SER F . 133 ? -60.564 -78.388 45.866 -4.43 0 F -ATOM 18483 N N . ALA F . 134 ? -57.164 -80.553 44.631 0.00 0 F -ATOM 18484 C CA . ALA F . 134 ? -56.321 -81.192 43.619 0.00 0 F -ATOM 18485 C C . ALA F . 134 ? -57.186 -81.649 42.434 0.00 0 F -ATOM 18486 O O . ALA F . 134 ? -57.758 -82.742 42.460 0.00 0 F -ATOM 18487 C CB . ALA F . 134 ? -55.537 -82.352 44.218 0.00 0 F -ATOM 18488 N N . ALA F . 135 ? -57.295 -80.790 41.415 0.00 0 F -ATOM 18489 C CA . ALA F . 135 ? -58.116 -81.055 40.221 0.00 0 F -ATOM 18490 C C . ALA F . 135 ? -57.288 -81.087 38.933 0.00 0 F -ATOM 18491 O O . ALA F . 135 ? -56.427 -80.233 38.722 -4.69 0 F -ATOM 18492 C CB . ALA F . 135 ? -59.242 -80.038 40.108 0.00 0 F -ATOM 18493 N N . GLN F . 136 ? -57.568 -82.073 38.078 -1.09 0 F -ATOM 18494 C CA . GLN F . 136 ? -56.777 -82.340 36.870 0.00 0 F -ATOM 18495 C C . GLN F . 136 ? -57.629 -83.004 35.790 0.00 0 F -ATOM 18496 O O . GLN F . 136 ? -58.600 -83.688 36.108 -7.50 0 F -ATOM 18497 C CB . GLN F . 136 ? -55.577 -83.226 37.215 0.00 0 F -ATOM 18498 C CG . GLN F . 136 ? -55.955 -84.636 37.641 0.00 0 F -ATOM 18499 C CD . GLN F . 136 ? -55.101 -85.154 38.776 0.00 0 F -ATOM 18500 O OE1 . GLN F . 136 ? -54.943 -84.491 39.807 -2.14 0 F -ATOM 18501 N NE2 . GLN F . 136 ? -54.555 -86.354 38.602 0.00 0 F -ATOM 18502 N N . THR F . 137 ? -57.260 -82.815 34.523 0.00 0 F -ATOM 18503 C CA . THR F . 137 ? -58.086 -83.304 33.405 0.00 0 F -ATOM 18504 C C . THR F . 137 ? -57.456 -84.458 32.611 0.00 0 F -ATOM 18505 O O . THR F . 137 ? -58.079 -85.513 32.439 -4.02 0 F -ATOM 18506 C CB . THR F . 137 ? -58.551 -82.150 32.488 0.00 0 F -ATOM 18507 O OG1 . THR F . 137 ? -59.442 -81.306 33.225 -7.50 0 F -ATOM 18508 C CG2 . THR F . 137 ? -59.285 -82.675 31.252 0.00 0 F -ATOM 18509 N N . ASN F . 138 ? -56.241 -84.251 32.116 -1.09 0 F -ATOM 18510 C CA . ASN F . 138 ? -55.463 -85.340 31.535 0.00 0 F -ATOM 18511 C C . ASN F . 138 ? -54.115 -85.398 32.233 0.00 0 F -ATOM 18512 O O . ASN F . 138 ? -53.062 -85.401 31.591 -0.95 0 F -ATOM 18513 C CB . ASN F . 138 ? -55.316 -85.174 30.015 0.00 0 F -ATOM 18514 C CG . ASN F . 138 ? -56.453 -85.823 29.234 0.00 0 F -ATOM 18515 O OD1 . ASN F . 138 ? -57.549 -86.054 29.765 0.00 0 F -ATOM 18516 N ND2 . ASN F . 138 ? -56.192 -86.122 27.959 0.00 0 F -ATOM 18517 N N . SER F . 139 ? -54.174 -85.444 33.563 -3.28 0 F -ATOM 18518 C CA . SER F . 139 ? -53.010 -85.249 34.428 0.00 0 F -ATOM 18519 C C . SER F . 139 ? -52.343 -83.901 34.143 0.00 0 F -ATOM 18520 O O . SER F . 139 ? -51.134 -83.730 34.337 0.00 0 F -ATOM 18521 C CB . SER F . 139 ? -52.010 -86.403 34.298 0.00 0 F -ATOM 18522 O OG . SER F . 139 ? -50.880 -86.180 35.124 -2.55 0 F -ATOM 18523 N N . MET F . 140 ? -53.153 -82.952 33.673 0.00 0 F -ATOM 18524 C CA . MET F . 140 ? -52.718 -81.582 33.436 0.00 0 F -ATOM 18525 C C . MET F . 140 ? -53.242 -80.717 34.572 0.00 0 F -ATOM 18526 O O . MET F . 140 ? -54.411 -80.818 34.941 -2.14 0 F -ATOM 18527 C CB . MET F . 140 ? -53.267 -81.072 32.099 0.00 0 F -ATOM 18528 C CG . MET F . 140 ? -52.758 -81.813 30.867 0.00 0 F -ATOM 18529 S SD . MET F . 140 ? -51.053 -81.401 30.440 0.00 0 F -ATOM 18530 C CE . MET F . 140 ? -51.264 -79.854 29.556 0.00 0 F -ATOM 18531 N N . VAL F . 141 ? -52.382 -79.878 35.135 0.00 0 F -ATOM 18532 C CA . VAL F . 141 ? -52.801 -78.950 36.188 0.00 0 F -ATOM 18533 C C . VAL F . 141 ? -52.700 -77.496 35.720 0.00 0 F -ATOM 18534 O O . VAL F . 141 ? -51.660 -77.066 35.206 0.00 0 F -ATOM 18535 C CB . VAL F . 141 ? -52.037 -79.186 37.522 0.00 0 F -ATOM 18536 C CG1 . VAL F . 141 ? -50.548 -79.373 37.286 0.00 0 F -ATOM 18537 C CG2 . VAL F . 141 ? -52.281 -78.065 38.521 0.00 0 F -ATOM 18538 N N . THR F . 142 ? -53.793 -76.755 35.897 -1.09 0 F -ATOM 18539 C CA . THR F . 142 ? -53.835 -75.336 35.567 0.00 0 F -ATOM 18540 C C . THR F . 142 ? -53.473 -74.447 36.754 0.00 0 F -ATOM 18541 O O . THR F . 142 ? -54.135 -74.471 37.781 -2.14 0 F -ATOM 18542 C CB . THR F . 142 ? -55.221 -74.931 35.048 0.00 0 F -ATOM 18543 O OG1 . THR F . 142 ? -55.557 -75.740 33.919 0.00 0 F -ATOM 18544 C CG2 . THR F . 142 ? -55.232 -73.484 34.627 0.00 0 F -ATOM 18545 N N . LEU F . 143 ? -52.402 -73.680 36.603 0.00 0 F -ATOM 18546 C CA . LEU F . 143 ? -52.150 -72.539 37.466 0.00 0 F -ATOM 18547 C C . LEU F . 143 ? -52.567 -71.281 36.707 0.00 0 F -ATOM 18548 O O . LEU F . 143 ? -52.968 -71.345 35.544 0.00 0 F -ATOM 18549 C CB . LEU F . 143 ? -50.671 -72.435 37.845 0.00 0 F -ATOM 18550 C CG . LEU F . 143 ? -49.879 -73.655 38.306 0.00 0 F -ATOM 18551 C CD1 . LEU F . 143 ? -48.497 -73.218 38.755 0.00 0 F -ATOM 18552 C CD2 . LEU F . 143 ? -50.598 -74.395 39.423 0.00 0 F -ATOM 18553 N N . GLY F . 144 ? -52.456 -70.132 37.357 0.00 0 F -ATOM 18554 C CA . GLY F . 144 ? -52.820 -68.893 36.716 0.00 0 F -ATOM 18555 C C . GLY F . 144 ? -52.274 -67.695 37.447 0.00 0 F -ATOM 18556 O O . GLY F . 144 ? -51.721 -67.817 38.542 0.00 0 F -ATOM 18557 N N . CYS F . 145 ? -52.451 -66.531 36.830 0.00 0 F -ATOM 18558 C CA . CYS F . 145 ? -51.954 -65.277 37.369 0.00 0 F -ATOM 18559 C C . CYS F . 145 ? -52.988 -64.176 37.210 0.00 0 F -ATOM 18560 O O . CYS F . 145 ? -53.689 -64.121 36.197 0.00 0 F -ATOM 18561 C CB . CYS F . 145 ? -50.688 -64.880 36.637 0.00 0 F -ATOM 18562 S SG . CYS F . 145 ? -49.501 -64.109 37.730 0.00 0 F -ATOM 18563 N N . LEU F . 146 ? -53.073 -63.303 38.210 0.00 0 F -ATOM 18564 C CA . LEU F . 146 ? -54.012 -62.186 38.182 0.00 0 F -ATOM 18565 C C . LEU F . 146 ? -53.284 -60.850 38.248 0.00 0 F -ATOM 18566 O O . LEU F . 146 ? -52.520 -60.598 39.185 0.00 0 F -ATOM 18567 C CB . LEU F . 146 ? -55.028 -62.301 39.322 0.00 0 F -ATOM 18568 C CG . LEU F . 146 ? -56.103 -61.218 39.462 0.00 0 F -ATOM 18569 C CD1 . LEU F . 146 ? -57.034 -61.169 38.259 0.00 0 F -ATOM 18570 C CD2 . LEU F . 146 ? -56.891 -61.464 40.734 0.00 0 F -ATOM 18571 N N . VAL F . 147 ? -53.541 -60.008 37.244 0.00 0 F -ATOM 18572 C CA . VAL F . 147 ? -52.885 -58.716 37.069 0.00 0 F -ATOM 18573 C C . VAL F . 147 ? -53.969 -57.652 37.131 0.00 0 F -ATOM 18574 O O . VAL F . 147 ? -54.796 -57.552 36.221 0.00 0 F -ATOM 18575 C CB . VAL F . 147 ? -52.157 -58.670 35.704 0.00 0 F -ATOM 18576 C CG1 . VAL F . 147 ? -51.693 -57.264 35.352 0.00 0 F -ATOM 18577 C CG2 . VAL F . 147 ? -50.978 -59.620 35.703 0.00 0 F -ATOM 18578 N N . LYS F . 148 ? -54.006 -56.865 38.200 0.00 0 F -ATOM 18579 C CA . LYS F . 148 ? -55.121 -55.920 38.319 0.00 0 F -ATOM 18580 C C . LYS F . 148 ? -54.826 -54.551 38.925 0.00 0 F -ATOM 18581 O O . LYS F . 148 ? -53.923 -54.390 39.742 -1.07 0 F -ATOM 18582 C CB . LYS F . 148 ? -56.347 -56.573 38.981 0.00 0 F -ATOM 18583 C CG . LYS F . 148 ? -56.268 -56.782 40.485 0.00 0 F -ATOM 18584 C CD . LYS F . 148 ? -57.481 -57.549 41.016 0.00 0 F -ATOM 18585 C CE . LYS F . 148 ? -58.798 -56.809 40.819 0.00 0 F -ATOM 18586 N NZ . LYS F . 148 ? -58.903 -55.565 41.639 0.00 0 F -ATOM 18587 N N . GLY F . 149 ? -55.616 -53.575 38.481 0.00 0 F -ATOM 18588 C CA . GLY F . 149 ? -55.523 -52.203 38.938 0.00 0 F -ATOM 18589 C C . GLY F . 149 ? -54.455 -51.390 38.238 0.00 0 F -ATOM 18590 O O . GLY F . 149 ? -54.045 -50.341 38.750 0.00 0 F -ATOM 18591 N N . TYR F . 150 ? -54.007 -51.862 37.074 0.00 0 F -ATOM 18592 C CA . TYR F . 150 ? -52.987 -51.146 36.291 0.00 0 F -ATOM 18593 C C . TYR F . 150 ? -53.566 -50.147 35.274 0.00 0 F -ATOM 18594 O O . TYR F . 150 ? -54.759 -50.176 34.960 0.00 0 F -ATOM 18595 C CB . TYR F . 150 ? -51.992 -52.115 35.626 0.00 0 F -ATOM 18596 C CG . TYR F . 150 ? -52.519 -52.879 34.431 0.00 0 F -ATOM 18597 C CD1 . TYR F . 150 ? -52.302 -52.420 33.136 0.00 0 F -ATOM 18598 C CD2 . TYR F . 150 ? -53.223 -54.075 34.592 0.00 0 F -ATOM 18599 C CE1 . TYR F . 150 ? -52.778 -53.121 32.037 0.00 0 F -ATOM 18600 C CE2 . TYR F . 150 ? -53.706 -54.782 33.495 0.00 0 F -ATOM 18601 C CZ . TYR F . 150 ? -53.477 -54.299 32.223 0.00 0 F -ATOM 18602 O OH . TYR F . 150 ? -53.944 -54.988 31.134 0.00 0 F -ATOM 18603 N N . PHE F . 151 ? -52.700 -49.254 34.802 0.00 0 F -ATOM 18604 C CA . PHE F . 151 ? -53.015 -48.251 33.786 0.00 0 F -ATOM 18605 C C . PHE F . 151 ? -51.701 -47.619 33.354 0.00 0 F -ATOM 18606 O O . PHE F . 151 ? -50.873 -47.302 34.205 0.00 0 F -ATOM 18607 C CB . PHE F . 151 ? -53.920 -47.163 34.351 0.00 0 F -ATOM 18608 C CG . PHE F . 151 ? -54.544 -46.278 33.306 0.00 0 F -ATOM 18609 C CD1 . PHE F . 151 ? -53.877 -45.151 32.833 0.00 0 F -ATOM 18610 C CD2 . PHE F . 151 ? -55.816 -46.555 32.807 0.00 0 F -ATOM 18611 C CE1 . PHE F . 151 ? -54.466 -44.328 31.877 0.00 0 F -ATOM 18612 C CE2 . PHE F . 151 ? -56.408 -45.733 31.854 0.00 0 F -ATOM 18613 C CZ . PHE F . 151 ? -55.732 -44.619 31.390 0.00 0 F -ATOM 18614 N N . PRO F . 152 ? -51.499 -47.436 32.034 0.00 0 F -ATOM 18615 C CA . PRO F . 152 ? -52.411 -47.773 30.955 0.00 0 F -ATOM 18616 C C . PRO F . 152 ? -52.129 -49.156 30.382 0.00 0 F -ATOM 18617 O O . PRO F . 152 ? -51.345 -49.911 30.961 0.00 0 F -ATOM 18618 C CB . PRO F . 152 ? -52.110 -46.689 29.923 0.00 0 F -ATOM 18619 C CG . PRO F . 152 ? -50.644 -46.471 30.067 0.00 0 F -ATOM 18620 C CD . PRO F . 152 ? -50.289 -46.776 31.507 0.00 0 F -ATOM 18621 N N . GLU F . 153 ? -52.722 -49.422 29.218 -1.09 0 F -ATOM 18622 C CA . GLU F . 153 ? -52.946 -50.765 28.670 0.00 0 F -ATOM 18623 C C . GLU F . 153 ? -51.777 -51.755 28.446 0.00 0 F -ATOM 18624 O O . GLU F . 153 ? -51.929 -52.943 28.762 0.00 0 F -ATOM 18625 C CB . GLU F . 153 ? -53.840 -50.685 27.418 0.00 0 F -ATOM 18626 C CG . GLU F . 153 ? -54.038 -51.994 26.643 0.00 0 F -ATOM 18627 C CD . GLU F . 153 ? -54.673 -53.129 27.454 0.00 0 F -ATOM 18628 O OE1 . GLU F . 153 ? -54.819 -53.000 28.688 0.00 0 F -ATOM 18629 O OE2 . GLU F . 153 ? -55.017 -54.172 26.849 -1.21 0 F -ATOM 18630 N N . PRO F . 154 ? -50.633 -51.311 27.895 0.00 0 F -ATOM 18631 C CA . PRO F . 154 ? -49.691 -52.411 27.592 0.00 0 F -ATOM 18632 C C . PRO F . 154 ? -49.140 -53.103 28.856 0.00 0 F -ATOM 18633 O O . PRO F . 154 ? -48.795 -52.438 29.825 0.00 0 F -ATOM 18634 C CB . PRO F . 154 ? -48.589 -51.736 26.780 0.00 0 F -ATOM 18635 C CG . PRO F . 154 ? -48.669 -50.287 27.163 0.00 0 F -ATOM 18636 C CD . PRO F . 154 ? -50.055 -49.979 27.665 0.00 0 F -ATOM 18637 N N . VAL F . 155 ? -49.113 -54.436 28.829 -2.19 0 F -ATOM 18638 C CA . VAL F . 155 ? -48.649 -55.299 29.923 0.00 0 F -ATOM 18639 C C . VAL F . 155 ? -48.161 -56.633 29.339 0.00 0 F -ATOM 18640 O O . VAL F . 155 ? -48.852 -57.251 28.532 -3.35 0 F -ATOM 18641 C CB . VAL F . 155 ? -49.785 -55.544 30.944 0.00 0 F -ATOM 18642 C CG1 . VAL F . 155 ? -49.820 -56.982 31.436 0.00 0 F -ATOM 18643 C CG2 . VAL F . 155 ? -49.657 -54.590 32.115 0.00 0 F -ATOM 18644 N N . THR F . 156 ? -46.973 -57.075 29.726 0.00 0 F -ATOM 18645 C CA . THR F . 156 ? -46.463 -58.347 29.220 0.00 0 F -ATOM 18646 C C . THR F . 156 ? -46.459 -59.413 30.305 0.00 0 F -ATOM 18647 O O . THR F . 156 ? -45.819 -59.246 31.349 -1.07 0 F -ATOM 18648 C CB . THR F . 156 ? -45.046 -58.227 28.597 0.00 0 F -ATOM 18649 O OG1 . THR F . 156 ? -44.250 -57.295 29.349 -1.21 0 F -ATOM 18650 C CG2 . THR F . 156 ? -45.131 -57.767 27.151 0.00 0 F -ATOM 18651 N N . VAL F . 157 ? -47.171 -60.508 30.053 -0.42 0 F -ATOM 18652 C CA . VAL F . 157 ? -47.222 -61.621 30.995 0.00 0 F -ATOM 18653 C C . VAL F . 157 ? -46.524 -62.845 30.409 0.00 0 F -ATOM 18654 O O . VAL F . 157 ? -46.916 -63.352 29.360 -1.21 0 F -ATOM 18655 C CB . VAL F . 157 ? -48.668 -61.957 31.410 0.00 0 F -ATOM 18656 C CG1 . VAL F . 157 ? -48.694 -63.198 32.282 0.00 0 F -ATOM 18657 C CG2 . VAL F . 157 ? -49.291 -60.786 32.152 0.00 0 F -ATOM 18658 N N . THR F . 158 ? -45.499 -63.317 31.114 0.00 0 F -ATOM 18659 C CA . THR F . 158 ? -44.601 -64.361 30.625 0.00 0 F -ATOM 18660 C C . THR F . 158 ? -44.441 -65.466 31.675 0.00 0 F -ATOM 18661 O O . THR F . 158 ? -44.323 -65.182 32.870 0.00 0 F -ATOM 18662 C CB . THR F . 158 ? -43.232 -63.737 30.245 0.00 0 F -ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F -ATOM 18664 C CG2 . THR F . 158 ? -42.088 -64.668 30.526 0.00 0 F -ATOM 18665 N N . TRP F . 159 ? -44.435 -66.719 31.226 0.00 0 F -ATOM 18666 C CA . TRP F . 159 ? -44.328 -67.861 32.137 0.00 0 F -ATOM 18667 C C . TRP F . 159 ? -42.983 -68.529 32.099 0.00 0 F -ATOM 18668 O O . TRP F . 159 ? -42.617 -69.158 31.098 0.00 0 F -ATOM 18669 C CB . TRP F . 159 ? -45.428 -68.875 31.854 0.00 0 F -ATOM 18670 C CG . TRP F . 159 ? -46.798 -68.401 32.269 0.00 0 F -ATOM 18671 C CD1 . TRP F . 159 ? -47.791 -67.852 31.462 0.00 0 F -ATOM 18672 C CD2 . TRP F . 159 ? -47.373 -68.418 33.619 0.00 0 F -ATOM 18673 N NE1 . TRP F . 159 ? -48.904 -67.545 32.196 0.00 0 F -ATOM 18674 C CE2 . TRP F . 159 ? -48.721 -67.858 33.496 0.00 0 F -ATOM 18675 C CE3 . TRP F . 159 ? -46.928 -68.834 34.865 0.00 0 F -ATOM 18676 C CZ2 . TRP F . 159 ? -49.563 -67.728 34.587 0.00 0 F -ATOM 18677 C CZ3 . TRP F . 159 ? -47.788 -68.698 35.957 0.00 0 F -ATOM 18678 C CH2 . TRP F . 159 ? -49.072 -68.155 35.820 0.00 0 F -ATOM 18679 N N . ASN F . 160 ? -42.257 -68.415 33.214 0.00 0 F -ATOM 18680 C CA . ASN F . 160 ? -40.876 -68.911 33.348 0.00 0 F -ATOM 18681 C C . ASN F . 160 ? -39.920 -68.208 32.381 0.00 0 F -ATOM 18682 O O . ASN F . 160 ? -39.200 -68.851 31.615 -2.14 0 F -ATOM 18683 C CB . ASN F . 160 ? -40.800 -70.444 33.200 0.00 0 F -ATOM 18684 C CG . ASN F . 160 ? -41.259 -71.185 34.447 0.00 0 F -ATOM 18685 O OD1 . ASN F . 160 ? -40.903 -70.822 35.575 0.00 0 F -ATOM 18686 N ND2 . ASN F . 160 ? -42.043 -72.242 34.247 -1.26 0 F -ATOM 18687 N N . SER F . 161 ? -39.954 -66.878 32.418 0.00 0 F -ATOM 18688 C CA . SER F . 161 ? -39.085 -66.003 31.616 0.00 0 F -ATOM 18689 C C . SER F . 161 ? -39.113 -66.221 30.090 0.00 0 F -ATOM 18690 O O . SER F . 161 ? -38.416 -65.532 29.340 0.00 0 F -ATOM 18691 C CB . SER F . 161 ? -37.664 -66.001 32.184 0.00 0 F -ATOM 18692 O OG . SER F . 161 ? -37.698 -65.638 33.558 0.00 0 F -ATOM 18693 N N . GLY F . 162 ? -39.962 -67.150 29.650 0.00 0 F -ATOM 18694 C CA . GLY F . 162 ? -40.106 -67.515 28.240 0.00 0 F -ATOM 18695 C C . GLY F . 162 ? -40.032 -69.021 28.042 0.00 0 F -ATOM 18696 O O . GLY F . 162 ? -40.477 -69.547 27.016 -0.81 0 F -ATOM 18697 N N . SER F . 163 ? -39.497 -69.709 29.053 0.00 0 F -ATOM 18698 C CA . SER F . 163 ? -39.135 -71.130 28.974 0.00 0 F -ATOM 18699 C C . SER F . 163 ? -40.329 -72.088 28.953 0.00 0 F -ATOM 18700 O O . SER F . 163 ? -40.151 -73.304 29.004 0.00 0 F -ATOM 18701 C CB . SER F . 163 ? -38.190 -71.502 30.131 0.00 0 F -ATOM 18702 O OG . SER F . 163 ? -37.187 -70.519 30.343 0.00 0 F -ATOM 18703 N N . LEU F . 164 ? -41.536 -71.533 28.876 0.00 0 F -ATOM 18704 C CA . LEU F . 164 ? -42.780 -72.303 28.898 0.00 0 F -ATOM 18705 C C . LEU F . 164 ? -43.858 -71.442 28.257 0.00 0 F -ATOM 18706 O O . LEU F . 164 ? -44.196 -70.373 28.776 -1.07 0 F -ATOM 18707 C CB . LEU F . 164 ? -43.141 -72.662 30.344 0.00 0 F -ATOM 18708 C CG . LEU F . 164 ? -44.540 -73.110 30.772 0.00 0 F -ATOM 18709 C CD1 . LEU F . 164 ? -44.863 -74.542 30.366 0.00 0 F -ATOM 18710 C CD2 . LEU F . 164 ? -44.635 -72.950 32.279 0.00 0 F -ATOM 18711 N N . SER F . 165 ? -44.385 -71.888 27.122 -0.42 0 F -ATOM 18712 C CA . SER F . 165 ? -45.207 -71.003 26.292 0.00 0 F -ATOM 18713 C C . SER F . 165 ? -46.400 -71.661 25.605 0.00 0 F -ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F -ATOM 18715 C CB . SER F . 165 ? -44.337 -70.268 25.265 0.00 0 F -ATOM 18716 O OG . SER F . 165 ? -43.359 -71.131 24.714 0.00 0 F -ATOM 18717 N N . SER F . 166 ? -46.346 -72.980 25.434 0.00 0 F -ATOM 18718 C CA . SER F . 166 ? -47.517 -73.735 24.981 0.00 0 F -ATOM 18719 C C . SER F . 166 ? -48.451 -73.964 26.175 0.00 0 F -ATOM 18720 O O . SER F . 166 ? -47.993 -74.129 27.312 0.00 0 F -ATOM 18721 C CB . SER F . 166 ? -47.112 -75.061 24.324 0.00 0 F -ATOM 18722 O OG . SER F . 166 ? -46.472 -75.922 25.251 0.00 0 F -ATOM 18723 N N . GLY F . 167 ? -49.755 -73.956 25.910 -3.28 0 F -ATOM 18724 C CA . GLY F . 167 ? -50.763 -74.044 26.966 0.00 0 F -ATOM 18725 C C . GLY F . 167 ? -50.829 -72.786 27.822 0.00 0 F -ATOM 18726 O O . GLY F . 167 ? -50.900 -72.862 29.052 -2.14 0 F -ATOM 18727 N N . VAL F . 168 ? -50.792 -71.627 27.171 0.00 0 F -ATOM 18728 C CA . VAL F . 168 ? -50.907 -70.350 27.857 0.00 0 F -ATOM 18729 C C . VAL F . 168 ? -52.121 -69.619 27.284 0.00 0 F -ATOM 18730 O O . VAL F . 168 ? -52.340 -69.624 26.068 0.00 0 F -ATOM 18731 C CB . VAL F . 168 ? -49.615 -69.504 27.714 0.00 0 F -ATOM 18732 C CG1 . VAL F . 168 ? -49.763 -68.146 28.385 0.00 0 F -ATOM 18733 C CG2 . VAL F . 168 ? -48.420 -70.232 28.312 0.00 0 F -ATOM 18734 N N . HIS F . 169 ? -52.924 -69.029 28.165 0.00 0 F -ATOM 18735 C CA . HIS F . 169 ? -54.020 -68.161 27.754 0.00 0 F -ATOM 18736 C C . HIS F . 169 ? -53.971 -66.880 28.539 0.00 0 F -ATOM 18737 O O . HIS F . 169 ? -54.374 -66.839 29.701 0.00 0 F -ATOM 18738 C CB . HIS F . 169 ? -55.362 -68.842 27.970 0.00 0 F -ATOM 18739 C CG . HIS F . 169 ? -55.723 -69.856 26.913 0.00 0 F -ATOM 18740 N ND1 . HIS F . 169 ? -55.757 -71.177 27.163 -3.28 0 F -ATOM 18741 C CD2 . HIS F . 169 ? -56.105 -69.697 25.581 0.00 0 F -ATOM 18742 C CE1 . HIS F . 169 ? -56.136 -71.834 26.051 0.00 0 F -ATOM 18743 N NE2 . HIS F . 169 ? -56.352 -70.926 25.084 -5.47 0 F -ATOM 18744 N N . THR F . 170 ? -53.454 -65.827 27.912 -0.42 0 F -ATOM 18745 C CA . THR F . 170 ? -53.423 -64.493 28.498 0.00 0 F -ATOM 18746 C C . THR F . 170 ? -54.586 -63.686 27.935 0.00 0 F -ATOM 18747 O O . THR F . 170 ? -54.637 -63.403 26.737 0.00 0 F -ATOM 18748 C CB . THR F . 170 ? -52.099 -63.789 28.173 0.00 0 F -ATOM 18749 O OG1 . THR F . 170 ? -51.014 -64.548 28.718 0.00 0 F -ATOM 18750 C CG2 . THR F . 170 ? -52.076 -62.389 28.743 0.00 0 F -ATOM 18751 N N . PHE F . 171 ? -55.521 -63.318 28.799 0.00 0 F -ATOM 18752 C CA . PHE F . 171 ? -56.781 -62.744 28.347 0.00 0 F -ATOM 18753 C C . PHE F . 171 ? -56.667 -61.252 28.076 0.00 0 F -ATOM 18754 O O . PHE F . 171 ? -55.793 -60.595 28.630 -2.28 0 F -ATOM 18755 C CB . PHE F . 171 ? -57.901 -63.086 29.335 0.00 0 F -ATOM 18756 C CG . PHE F . 171 ? -58.228 -64.553 29.363 0.00 0 F -ATOM 18757 C CD1 . PHE F . 171 ? -57.546 -65.415 30.206 0.00 0 F -ATOM 18758 C CD2 . PHE F . 171 ? -59.181 -65.079 28.502 0.00 0 F -ATOM 18759 C CE1 . PHE F . 171 ? -57.818 -66.771 30.212 0.00 0 F -ATOM 18760 C CE2 . PHE F . 171 ? -59.462 -66.430 28.503 0.00 0 F -ATOM 18761 C CZ . PHE F . 171 ? -58.778 -67.278 29.363 0.00 0 F -ATOM 18762 N N . PRO F . 172 ? -57.510 -60.719 27.175 0.00 0 F -ATOM 18763 C CA . PRO F . 172 ? -57.509 -59.276 26.988 0.00 0 F -ATOM 18764 C C . PRO F . 172 ? -57.874 -58.583 28.291 0.00 0 F -ATOM 18765 O O . PRO F . 172 ? -58.633 -59.134 29.091 -1.07 0 F -ATOM 18766 C CB . PRO F . 172 ? -58.636 -59.057 25.976 0.00 0 F -ATOM 18767 C CG . PRO F . 172 ? -58.727 -60.333 25.221 0.00 0 F -ATOM 18768 C CD . PRO F . 172 ? -58.406 -61.402 26.221 0.00 0 F -ATOM 18769 N N . ALA F . 173 ? -57.335 -57.388 28.501 -1.09 0 F -ATOM 18770 C CA . ALA F . 173 ? -57.716 -56.568 29.637 0.00 0 F -ATOM 18771 C C . ALA F . 173 ? -59.174 -56.115 29.559 0.00 0 F -ATOM 18772 O O . ALA F . 173 ? -59.775 -56.055 28.477 -0.14 0 F -ATOM 18773 C CB . ALA F . 173 ? -56.808 -55.365 29.738 0.00 0 F -ATOM 18774 N N . VAL F . 174 ? -59.735 -55.820 30.729 0.00 0 F -ATOM 18775 C CA . VAL F . 174 ? -61.057 -55.220 30.856 0.00 0 F -ATOM 18776 C C . VAL F . 174 ? -60.987 -54.061 31.853 0.00 0 F -ATOM 18777 O O . VAL F . 174 ? -60.126 -54.050 32.745 0.00 0 F -ATOM 18778 C CB . VAL F . 174 ? -62.104 -56.267 31.288 0.00 0 F -ATOM 18779 C CG1 . VAL F . 174 ? -63.445 -55.619 31.628 0.00 0 F -ATOM 18780 C CG2 . VAL F . 174 ? -62.287 -57.305 30.188 0.00 0 F -ATOM 18781 N N . LEU F . 175 ? -61.892 -53.094 31.684 0.00 0 F -ATOM 18782 C CA . LEU F . 175 ? -61.974 -51.906 32.536 0.00 0 F -ATOM 18783 C C . LEU F . 175 ? -62.708 -52.169 33.856 0.00 0 F -ATOM 18784 O O . LEU F . 175 ? -63.936 -52.203 33.882 0.00 0 F -ATOM 18785 C CB . LEU F . 175 ? -62.664 -50.785 31.762 0.00 0 F -ATOM 18786 C CG . LEU F . 175 ? -62.001 -49.408 31.795 0.00 0 F -ATOM 18787 C CD1 . LEU F . 175 ? -60.484 -49.501 31.801 0.00 0 F -ATOM 18788 C CD2 . LEU F . 175 ? -62.469 -48.601 30.594 0.00 0 F -ATOM 18789 N N . GLN F . 176 ? -61.961 -52.347 34.947 0.00 0 F -ATOM 18790 C CA . GLN F . 176 ? -62.577 -52.801 36.206 0.00 0 F -ATOM 18791 C C . GLN F . 176 ? -63.177 -51.676 37.044 0.00 0 F -ATOM 18792 O O . GLN F . 176 ? -64.396 -51.488 37.035 0.00 0 F -ATOM 18793 C CB . GLN F . 176 ? -61.644 -53.703 37.041 0.00 0 F -ATOM 18794 C CG . GLN F . 176 ? -62.371 -54.451 38.162 0.00 0 F -ATOM 18795 C CD . GLN F . 176 ? -61.608 -55.650 38.713 0.00 0 F -ATOM 18796 O OE1 . GLN F . 176 ? -60.425 -55.835 38.443 0.00 0 F -ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F -ATOM 18798 N N . SER F . 177 ? -62.338 -50.947 37.778 0.00 0 F -ATOM 18799 C CA . SER F . 177 ? -62.782 -49.708 38.403 0.00 0 F -ATOM 18800 C C . SER F . 177 ? -62.696 -48.641 37.315 0.00 0 F -ATOM 18801 O O . SER F . 177 ? -63.599 -48.520 36.485 -2.55 0 F -ATOM 18802 C CB . SER F . 177 ? -61.917 -49.362 39.617 0.00 0 F -ATOM 18803 O OG . SER F . 177 ? -60.535 -49.441 39.307 -4.29 0 F -ATOM 18804 N N . ASP F . 178 ? -61.608 -47.880 37.317 -2.19 0 F -ATOM 18805 C CA . ASP F . 178 ? -61.209 -47.119 36.150 0.00 0 F -ATOM 18806 C C . ASP F . 178 ? -59.755 -47.473 35.871 0.00 0 F -ATOM 18807 O O . ASP F . 178 ? -58.958 -46.626 35.479 -1.07 0 F -ATOM 18808 C CB . ASP F . 178 ? -61.412 -45.623 36.378 0.00 0 F -ATOM 18809 C CG . ASP F . 178 ? -62.844 -45.287 36.768 0.00 0 F -ATOM 18810 O OD1 . ASP F . 178 ? -63.775 -45.737 36.064 0.00 0 F -ATOM 18811 O OD2 . ASP F . 178 ? -63.042 -44.578 37.781 -0.81 0 F -ATOM 18812 N N . LEU F . 179 ? -59.433 -48.750 36.096 0.00 0 F -ATOM 18813 C CA . LEU F . 179 ? -58.120 -49.325 35.816 0.00 0 F -ATOM 18814 C C . LEU F . 179 ? -58.304 -50.622 35.037 0.00 0 F -ATOM 18815 O O . LEU F . 179 ? -59.431 -51.031 34.766 0.00 0 F -ATOM 18816 C CB . LEU F . 179 ? -57.368 -49.615 37.114 0.00 0 F -ATOM 18817 C CG . LEU F . 179 ? -57.325 -48.551 38.214 0.00 0 F -ATOM 18818 C CD1 . LEU F . 179 ? -57.181 -49.206 39.577 0.00 0 F -ATOM 18819 C CD2 . LEU F . 179 ? -56.215 -47.547 37.968 0.00 0 F -ATOM 18820 N N . TYR F . 180 ? -57.194 -51.272 34.699 0.00 0 F -ATOM 18821 C CA . TYR F . 180 ? -57.210 -52.486 33.876 0.00 0 F -ATOM 18822 C C . TYR F . 180 ? -56.984 -53.785 34.658 0.00 0 F -ATOM 18823 O O . TYR F . 180 ? -56.265 -53.806 35.665 0.00 0 F -ATOM 18824 C CB . TYR F . 180 ? -56.173 -52.378 32.753 0.00 0 F -ATOM 18825 C CG . TYR F . 180 ? -56.505 -51.360 31.677 0.00 0 F -ATOM 18826 C CD1 . TYR F . 180 ? -57.699 -51.440 30.948 0.00 0 F -ATOM 18827 C CD2 . TYR F . 180 ? -55.617 -50.333 31.366 0.00 0 F -ATOM 18828 C CE1 . TYR F . 180 ? -58.000 -50.519 29.959 0.00 0 F -ATOM 18829 C CE2 . TYR F . 180 ? -55.914 -49.406 30.377 0.00 0 F -ATOM 18830 C CZ . TYR F . 180 ? -57.105 -49.505 29.681 0.00 0 F -ATOM 18831 O OH . TYR F . 180 ? -57.398 -48.591 28.700 -1.62 0 F -ATOM 18832 N N . THR F . 181 ? -57.594 -54.866 34.167 0.00 0 F -ATOM 18833 C CA . THR F . 181 ? -57.477 -56.202 34.773 0.00 0 F -ATOM 18834 C C . THR F . 181 ? -57.342 -57.286 33.707 0.00 0 F -ATOM 18835 O O . THR F . 181 ? -58.046 -57.274 32.705 -1.07 0 F -ATOM 18836 C CB . THR F . 181 ? -58.697 -56.500 35.672 0.00 0 F -ATOM 18837 O OG1 . THR F . 181 ? -58.748 -55.525 36.716 0.00 0 F -ATOM 18838 C CG2 . THR F . 181 ? -58.630 -57.898 36.291 0.00 0 F -ATOM 18839 N N . LEU F . 182 ? -56.424 -58.214 33.923 0.00 0 F -ATOM 18840 C CA . LEU F . 182 ? -56.326 -59.403 33.084 0.00 0 F -ATOM 18841 C C . LEU F . 182 ? -55.770 -60.572 33.883 0.00 0 F -ATOM 18842 O O . LEU F . 182 ? -55.048 -60.395 34.874 0.00 0 F -ATOM 18843 C CB . LEU F . 182 ? -55.467 -59.155 31.822 0.00 0 F -ATOM 18844 C CG . LEU F . 182 ? -53.924 -59.062 31.868 0.00 0 F -ATOM 18845 C CD1 . LEU F . 182 ? -53.262 -60.419 31.978 0.00 0 F -ATOM 18846 C CD2 . LEU F . 182 ? -53.381 -58.360 30.636 0.00 0 F -ATOM 18847 N N . SER F . 183 ? -56.097 -61.768 33.425 -1.09 0 F -ATOM 18848 C CA . SER F . 183 ? -55.530 -62.966 33.996 0.00 0 F -ATOM 18849 C C . SER F . 183 ? -54.885 -63.829 32.911 0.00 0 F -ATOM 18850 O O . SER F . 183 ? -55.290 -63.794 31.741 0.00 0 F -ATOM 18851 C CB . SER F . 183 ? -56.604 -63.742 34.762 0.00 0 F -ATOM 18852 O OG . SER F . 183 ? -57.829 -63.770 34.045 -4.29 0 F -ATOM 18853 N N . SER F . 184 ? -53.868 -64.590 33.307 0.00 0 F -ATOM 18854 C CA . SER F . 184 ? -53.184 -65.490 32.394 0.00 0 F -ATOM 18855 C C . SER F . 184 ? -53.095 -66.878 32.998 0.00 0 F -ATOM 18856 O O . SER F . 184 ? -52.547 -67.056 34.083 0.00 0 F -ATOM 18857 C CB . SER F . 184 ? -51.792 -64.967 32.056 0.00 0 F -ATOM 18858 O OG . SER F . 184 ? -51.185 -65.774 31.063 0.00 0 F -ATOM 18859 N N . SER F . 185 ? -53.653 -67.854 32.291 0.00 0 F -ATOM 18860 C CA . SER F . 185 ? -53.609 -69.237 32.723 0.00 0 F -ATOM 18861 C C . SER F . 185 ? -52.531 -69.998 31.974 0.00 0 F -ATOM 18862 O O . SER F . 185 ? -52.106 -69.597 30.883 0.00 0 F -ATOM 18863 C CB . SER F . 185 ? -54.953 -69.912 32.480 0.00 0 F -ATOM 18864 O OG . SER F . 185 ? -55.222 -70.014 31.093 0.00 0 F -ATOM 18865 N N . VAL F . 186 ? -52.111 -71.108 32.570 0.00 0 F -ATOM 18866 C CA . VAL F . 186 ? -51.123 -71.995 31.987 0.00 0 F -ATOM 18867 C C . VAL F . 186 ? -51.316 -73.391 32.565 0.00 0 F -ATOM 18868 O O . VAL F . 186 ? -51.391 -73.561 33.783 0.00 0 F -ATOM 18869 C CB . VAL F . 186 ? -49.680 -71.488 32.221 0.00 0 F -ATOM 18870 C CG1 . VAL F . 186 ? -49.343 -71.400 33.702 0.00 0 F -ATOM 18871 C CG2 . VAL F . 186 ? -48.683 -72.373 31.498 0.00 0 F -ATOM 18872 N N . THR F . 187 ? -51.411 -74.382 31.685 0.00 0 F -ATOM 18873 C CA . THR F . 187 ? -51.560 -75.766 32.110 0.00 0 F -ATOM 18874 C C . THR F . 187 ? -50.254 -76.548 31.892 0.00 0 F -ATOM 18875 O O . THR F . 187 ? -49.807 -76.725 30.760 -2.14 0 F -ATOM 18876 C CB . THR F . 187 ? -52.733 -76.465 31.383 0.00 0 F -ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F -ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F -ATOM 18879 N N . VAL F . 188 ? -49.638 -76.992 32.982 0.00 0 F -ATOM 18880 C CA . VAL F . 188 ? -48.479 -77.887 32.904 0.00 0 F -ATOM 18881 C C . VAL F . 188 ? -48.910 -79.287 33.341 0.00 0 F -ATOM 18882 O O . VAL F . 188 ? -49.870 -79.411 34.100 0.00 0 F -ATOM 18883 C CB . VAL F . 188 ? -47.284 -77.392 33.761 0.00 0 F -ATOM 18884 C CG1 . VAL F . 188 ? -46.773 -76.056 33.248 0.00 0 F -ATOM 18885 C CG2 . VAL F . 188 ? -47.651 -77.295 35.238 0.00 0 F -ATOM 18886 N N . PRO F . 189 ? -48.231 -80.348 32.848 0.00 0 F -ATOM 18887 C CA . PRO F . 189 ? -48.551 -81.690 33.350 0.00 0 F -ATOM 18888 C C . PRO F . 189 ? -48.291 -81.810 34.859 0.00 0 F -ATOM 18889 O O . PRO F . 189 ? -47.344 -81.202 35.375 0.00 0 F -ATOM 18890 C CB . PRO F . 189 ? -47.603 -82.598 32.558 0.00 0 F -ATOM 18891 C CG . PRO F . 189 ? -47.343 -81.849 31.300 0.00 0 F -ATOM 18892 C CD . PRO F . 189 ? -47.291 -80.405 31.713 0.00 0 F -ATOM 18893 N N . SER F . 190 ? -49.136 -82.590 35.539 0.00 0 F -ATOM 18894 C CA . SER F . 190 ? -49.149 -82.701 37.004 0.00 0 F -ATOM 18895 C C . SER F . 190 ? -47.801 -83.066 37.607 0.00 0 F -ATOM 18896 O O . SER F . 190 ? -47.486 -82.674 38.725 -2.55 0 F -ATOM 18897 C CB . SER F . 190 ? -50.200 -83.717 37.448 0.00 0 F -ATOM 18898 O OG . SER F . 190 ? -51.490 -83.333 37.012 -2.14 0 F -ATOM 18899 N N . SER F . 191 ? -47.014 -83.821 36.852 0.00 0 F -ATOM 18900 C CA . SER F . 191 ? -45.679 -84.236 37.265 0.00 0 F -ATOM 18901 C C . SER F . 191 ? -44.770 -83.039 37.560 0.00 0 F -ATOM 18902 O O . SER F . 191 ? -44.028 -83.041 38.547 0.00 0 F -ATOM 18903 C CB . SER F . 191 ? -45.053 -85.111 36.173 0.00 0 F -ATOM 18904 O OG . SER F . 191 ? -46.009 -86.002 35.615 0.00 0 F -ATOM 18905 N N . THR F . 192 ? -44.867 -82.015 36.709 0.00 0 F -ATOM 18906 C CA . THR F . 192 ? -43.937 -80.877 36.683 0.00 0 F -ATOM 18907 C C . THR F . 192 ? -44.031 -79.912 37.870 0.00 0 F -ATOM 18908 O O . THR F . 192 ? -43.070 -79.191 38.163 0.00 0 F -ATOM 18909 C CB . THR F . 192 ? -44.082 -80.073 35.368 0.00 0 F -ATOM 18910 O OG1 . THR F . 192 ? -45.466 -79.815 35.104 0.00 0 F -ATOM 18911 C CG2 . THR F . 192 ? -43.492 -80.850 34.196 0.00 0 F -ATOM 18912 N N . TRP F . 193 ? -45.180 -79.917 38.546 0.00 0 F -ATOM 18913 C CA . TRP F . 193 ? -45.483 -78.955 39.615 0.00 0 F -ATOM 18914 C C . TRP F . 193 ? -46.146 -79.639 40.788 0.00 0 F -ATOM 18915 O O . TRP F . 193 ? -46.971 -80.531 40.586 -2.14 0 F -ATOM 18916 C CB . TRP F . 193 ? -46.371 -77.831 39.060 0.00 0 F -ATOM 18917 C CG . TRP F . 193 ? -46.735 -76.756 40.061 0.00 0 F -ATOM 18918 C CD1 . TRP F . 193 ? -45.989 -75.634 40.419 0.00 0 F -ATOM 18919 C CD2 . TRP F . 193 ? -47.958 -76.676 40.871 0.00 0 F -ATOM 18920 N NE1 . TRP F . 193 ? -46.643 -74.896 41.371 0.00 0 F -ATOM 18921 C CE2 . TRP F . 193 ? -47.830 -75.461 41.685 0.00 0 F -ATOM 18922 C CE3 . TRP F . 193 ? -49.098 -77.464 41.005 0.00 0 F -ATOM 18923 C CZ2 . TRP F . 193 ? -48.814 -75.072 42.584 0.00 0 F -ATOM 18924 C CZ3 . TRP F . 193 ? -50.083 -77.062 41.915 0.00 0 F -ATOM 18925 C CH2 . TRP F . 193 ? -49.944 -75.896 42.684 0.00 0 F -ATOM 18926 N N . PRO F . 194 ? -45.824 -79.222 42.033 0.00 0 F -ATOM 18927 C CA . PRO F . 194 ? -44.938 -78.129 42.446 0.00 0 F -ATOM 18928 C C . PRO F . 194 ? -43.476 -78.517 42.585 0.00 0 F -ATOM 18929 O O . PRO F . 194 ? -42.717 -77.816 43.261 -0.14 0 F -ATOM 18930 C CB . PRO F . 194 ? -45.501 -77.722 43.805 0.00 0 F -ATOM 18931 C CG . PRO F . 194 ? -46.078 -78.977 44.353 0.00 0 F -ATOM 18932 C CD . PRO F . 194 ? -46.540 -79.802 43.185 0.00 0 F -ATOM 18933 N N . SER F . 195 ? -43.090 -79.621 41.950 -1.09 0 F -ATOM 18934 C CA . SER F . 195 ? -41.693 -80.053 41.910 0.00 0 F -ATOM 18935 C C . SER F . 195 ? -40.764 -78.980 41.312 0.00 0 F -ATOM 18936 O O . SER F . 195 ? -39.823 -78.531 41.971 -2.28 0 F -ATOM 18937 C CB . SER F . 195 ? -41.571 -81.384 41.158 0.00 0 F -ATOM 18938 O OG . SER F . 195 ? -42.597 -81.520 40.191 -1.07 0 F -ATOM 18939 N N . GLU F . 196 ? -41.048 -78.563 40.079 0.00 0 F -ATOM 18940 C CA . GLU F . 196 ? -40.281 -77.505 39.413 0.00 0 F -ATOM 18941 C C . GLU F . 196 ? -40.962 -76.141 39.573 0.00 0 F -ATOM 18942 O O . GLU F . 196 ? -42.182 -76.064 39.750 -2.14 0 F -ATOM 18943 C CB . GLU F . 196 ? -40.085 -77.831 37.927 0.00 0 F -ATOM 18944 C CG . GLU F . 196 ? -39.266 -79.086 37.649 0.00 0 F -ATOM 18945 C CD . GLU F . 196 ? -39.319 -79.517 36.192 0.00 0 F -ATOM 18946 O OE1 . GLU F . 196 ? -39.770 -78.723 35.338 0.00 0 F -ATOM 18947 O OE2 . GLU F . 196 ? -38.908 -80.658 35.895 0.00 0 F -ATOM 18948 N N . THR F . 197 ? -40.168 -75.075 39.493 -1.51 0 F -ATOM 18949 C CA . THR F . 197 ? -40.650 -73.716 39.733 0.00 0 F -ATOM 18950 C C . THR F . 197 ? -41.474 -73.165 38.571 0.00 0 F -ATOM 18951 O O . THR F . 197 ? -40.961 -73.010 37.460 -2.28 0 F -ATOM 18952 C CB . THR F . 197 ? -39.483 -72.743 39.989 0.00 0 F -ATOM 18953 O OG1 . THR F . 197 ? -38.459 -73.393 40.750 -0.81 0 F -ATOM 18954 C CG2 . THR F . 197 ? -39.969 -71.509 40.740 0.00 0 F -ATOM 18955 N N . VAL F . 198 ? -42.744 -72.859 38.840 0.00 0 F -ATOM 18956 C CA . VAL F . 198 ? -43.624 -72.199 37.864 0.00 0 F -ATOM 18957 C C . VAL F . 198 ? -43.876 -70.748 38.265 0.00 0 F -ATOM 18958 O O . VAL F . 198 ? -44.564 -70.477 39.251 0.00 0 F -ATOM 18959 C CB . VAL F . 198 ? -44.972 -72.923 37.704 0.00 0 F -ATOM 18960 C CG1 . VAL F . 198 ? -45.789 -72.268 36.600 0.00 0 F -ATOM 18961 C CG2 . VAL F . 198 ? -44.753 -74.394 37.400 0.00 0 F -ATOM 18962 N N . THR F . 199 ? -43.324 -69.823 37.484 0.00 0 F -ATOM 18963 C CA . THR F . 199 ? -43.342 -68.407 37.837 0.00 0 F -ATOM 18964 C C . THR F . 199 ? -44.047 -67.531 36.792 0.00 0 F -ATOM 18965 O O . THR F . 199 ? -43.945 -67.757 35.582 0.00 0 F -ATOM 18966 C CB . THR F . 199 ? -41.912 -67.886 38.121 0.00 0 F -ATOM 18967 O OG1 . THR F . 199 ? -41.221 -68.815 38.968 0.00 0 F -ATOM 18968 C CG2 . THR F . 199 ? -41.945 -66.513 38.804 0.00 0 F -ATOM 18969 N N . CYS F . 200 ? -44.759 -66.526 37.288 0.00 0 F -ATOM 18970 C CA . CYS F . 200 ? -45.507 -65.601 36.459 0.00 0 F -ATOM 18971 C C . CYS F . 200 ? -44.769 -64.260 36.374 0.00 0 F -ATOM 18972 O O . CYS F . 200 ? -44.569 -63.604 37.397 0.00 0 F -ATOM 18973 C CB . CYS F . 200 ? -46.896 -65.432 37.072 0.00 0 F -ATOM 18974 S SG . CYS F . 200 ? -47.841 -63.976 36.580 0.00 0 F -ATOM 18975 N N . ASN F . 201 ? -44.366 -63.866 35.160 0.00 0 F -ATOM 18976 C CA . ASN F . 201 ? -43.588 -62.637 34.931 0.00 0 F -ATOM 18977 C C . ASN F . 201 ? -44.413 -61.521 34.337 0.00 0 F -ATOM 18978 O O . ASN F . 201 ? -44.778 -61.563 33.166 -1.07 0 F -ATOM 18979 C CB . ASN F . 201 ? -42.411 -62.896 33.991 0.00 0 F -ATOM 18980 C CG . ASN F . 201 ? -41.460 -63.943 34.513 0.00 0 F -ATOM 18981 O OD1 . ASN F . 201 ? -41.037 -64.825 33.771 -1.07 0 F -ATOM 18982 N ND2 . ASN F . 201 ? -41.115 -63.855 35.792 -1.09 0 F -ATOM 18983 N N . VAL F . 202 ? -44.684 -60.510 35.144 0.00 0 F -ATOM 18984 C CA . VAL F . 202 ? -45.481 -59.375 34.707 0.00 0 F -ATOM 18985 C C . VAL F . 202 ? -44.586 -58.170 34.548 0.00 0 F -ATOM 18986 O O . VAL F . 202 ? -43.776 -57.868 35.435 -1.07 0 F -ATOM 18987 C CB . VAL F . 202 ? -46.568 -59.022 35.730 0.00 0 F -ATOM 18988 C CG1 . VAL F . 202 ? -47.521 -57.988 35.161 0.00 0 F -ATOM 18989 C CG2 . VAL F . 202 ? -47.326 -60.269 36.129 0.00 0 F -ATOM 18990 N N . ALA F . 203 ? -44.731 -57.485 33.420 0.00 0 F -ATOM 18991 C CA . ALA F . 203 ? -44.019 -56.239 33.201 0.00 0 F -ATOM 18992 C C . ALA F . 203 ? -45.007 -55.155 32.804 0.00 0 F -ATOM 18993 O O . ALA F . 203 ? -45.940 -55.414 32.038 0.00 0 F -ATOM 18994 C CB . ALA F . 203 ? -42.953 -56.422 32.137 0.00 0 F -ATOM 18995 N N . HIS F . 204 ? -44.817 -53.955 33.352 0.00 0 F -ATOM 18996 C CA . HIS F . 204 ? -45.615 -52.784 32.980 0.00 0 F -ATOM 18997 C C . HIS F . 204 ? -44.697 -51.661 32.575 0.00 0 F -ATOM 18998 O O . HIS F . 204 ? -44.219 -50.898 33.429 0.00 0 F -ATOM 18999 C CB . HIS F . 204 ? -46.531 -52.364 34.123 0.00 0 F -ATOM 19000 C CG . HIS F . 204 ? -47.589 -51.355 33.726 0.00 0 F -ATOM 19001 N ND1 . HIS F . 204 ? -47.857 -50.263 34.463 0.00 0 F -ATOM 19002 C CD2 . HIS F . 204 ? -48.452 -51.309 32.628 0.00 0 F -ATOM 19003 C CE1 . HIS F . 204 ? -48.844 -49.553 33.874 0.00 0 F -ATOM 19004 N NE2 . HIS F . 204 ? -49.205 -50.192 32.748 0.00 0 F -ATOM 19005 N N . PRO F . 205 ? -44.429 -51.544 31.256 0.00 0 F -ATOM 19006 C CA . PRO F . 205 ? -43.407 -50.624 30.749 0.00 0 F -ATOM 19007 C C . PRO F . 205 ? -43.682 -49.183 31.166 0.00 0 F -ATOM 19008 O O . PRO F . 205 ? -42.746 -48.444 31.483 -1.21 0 F -ATOM 19009 C CB . PRO F . 205 ? -43.522 -50.771 29.224 0.00 0 F -ATOM 19010 C CG . PRO F . 205 ? -44.234 -52.062 29.003 0.00 0 F -ATOM 19011 C CD . PRO F . 205 ? -45.175 -52.187 30.159 0.00 0 F -ATOM 19012 N N . ALA F . 206 ? -44.962 -48.812 31.184 0.00 0 F -ATOM 19013 C CA . ALA F . 206 ? -45.384 -47.452 31.504 0.00 0 F -ATOM 19014 C C . ALA F . 206 ? -45.034 -47.029 32.938 0.00 0 F -ATOM 19015 O O . ALA F . 206 ? -44.718 -45.864 33.181 0.00 0 F -ATOM 19016 C CB . ALA F . 206 ? -46.873 -47.283 31.231 0.00 0 F -ATOM 19017 N N . SER F . 207 ? -45.086 -47.971 33.877 0.00 0 F -ATOM 19018 C CA . SER F . 207 ? -44.717 -47.691 35.272 0.00 0 F -ATOM 19019 C C . SER F . 207 ? -43.330 -48.233 35.618 0.00 0 F -ATOM 19020 O O . SER F . 207 ? -42.945 -48.264 36.789 0.00 0 F -ATOM 19021 C CB . SER F . 207 ? -45.780 -48.212 36.258 0.00 0 F -ATOM 19022 O OG . SER F . 207 ? -45.886 -49.629 36.246 0.00 0 F -ATOM 19023 N N . SER F . 208 ? -42.587 -48.644 34.588 0.00 0 F -ATOM 19024 C CA . SER F . 208 ? -41.227 -49.171 34.744 0.00 0 F -ATOM 19025 C C . SER F . 208 ? -41.172 -50.181 35.884 0.00 0 F -ATOM 19026 O O . SER F . 208 ? -40.433 -49.995 36.856 0.00 0 F -ATOM 19027 C CB . SER F . 208 ? -40.216 -48.038 34.988 0.00 0 F -ATOM 19028 O OG . SER F . 208 ? -40.347 -46.997 34.035 -0.54 0 F -ATOM 19029 N N . THR F . 209 ? -41.979 -51.233 35.769 0.00 0 F -ATOM 19030 C CA . THR F . 209 ? -42.084 -52.250 36.811 0.00 0 F -ATOM 19031 C C . THR F . 209 ? -42.053 -53.660 36.242 0.00 0 F -ATOM 19032 O O . THR F . 209 ? -42.773 -53.983 35.294 0.00 0 F -ATOM 19033 C CB . THR F . 209 ? -43.368 -52.094 37.650 0.00 0 F -ATOM 19034 O OG1 . THR F . 209 ? -44.468 -51.791 36.785 0.00 0 F -ATOM 19035 C CG2 . THR F . 209 ? -43.218 -50.988 38.682 0.00 0 F -ATOM 19036 N N . LYS F . 210 ? -41.188 -54.481 36.824 -2.19 0 F -ATOM 19037 C CA . LYS F . 210 ? -41.187 -55.916 36.603 0.00 0 F -ATOM 19038 C C . LYS F . 210 ? -41.489 -56.564 37.949 0.00 0 F -ATOM 19039 O O . LYS F . 210 ? -40.818 -56.273 38.947 0.00 0 F -ATOM 19040 C CB . LYS F . 210 ? -39.824 -56.394 36.090 0.00 0 F -ATOM 19041 C CG . LYS F . 210 ? -39.488 -56.019 34.651 0.00 0 F -ATOM 19042 C CD . LYS F . 210 ? -37.986 -56.145 34.400 0.00 0 F -ATOM 19043 C CE . LYS F . 210 ? -37.636 -56.282 32.923 0.00 0 F -ATOM 19044 N NZ . LYS F . 210 ? -37.796 -55.014 32.160 0.00 0 F -ATOM 19045 N N . VAL F . 211 ? -42.513 -57.413 37.987 0.00 0 F -ATOM 19046 C CA . VAL F . 211 ? -42.838 -58.179 39.193 0.00 0 F -ATOM 19047 C C . VAL F . 211 ? -42.859 -59.670 38.847 0.00 0 F -ATOM 19048 O O . VAL F . 211 ? -43.095 -60.040 37.694 0.00 0 F -ATOM 19049 C CB . VAL F . 211 ? -44.179 -57.731 39.823 0.00 0 F -ATOM 19050 C CG1 . VAL F . 211 ? -44.437 -58.447 41.146 0.00 0 F -ATOM 19051 C CG2 . VAL F . 211 ? -44.191 -56.223 40.041 0.00 0 F -ATOM 19052 N N . ASP F . 212 ? -42.580 -60.510 39.843 0.00 0 F -ATOM 19053 C CA . ASP F . 212 ? -42.640 -61.959 39.690 0.00 0 F -ATOM 19054 C C . ASP F . 212 ? -43.374 -62.604 40.860 0.00 0 F -ATOM 19055 O O . ASP F . 212 ? -43.159 -62.229 42.019 -4.43 0 F -ATOM 19056 C CB . ASP F . 212 ? -41.233 -62.551 39.597 0.00 0 F -ATOM 19057 C CG . ASP F . 212 ? -40.449 -62.029 38.410 0.00 0 F -ATOM 19058 O OD1 . ASP F . 212 ? -41.039 -61.850 37.322 -3.21 0 F -ATOM 19059 O OD2 . ASP F . 212 ? -39.227 -61.812 38.564 0.00 0 F -ATOM 19060 N N . LYS F . 213 ? -44.243 -63.565 40.547 0.00 0 F -ATOM 19061 C CA . LYS F . 213 ? -44.874 -64.408 41.558 0.00 0 F -ATOM 19062 C C . LYS F . 213 ? -44.603 -65.866 41.257 0.00 0 F -ATOM 19063 O O . LYS F . 213 ? -44.994 -66.370 40.199 0.00 0 F -ATOM 19064 C CB . LYS F . 213 ? -46.391 -64.188 41.636 0.00 0 F -ATOM 19065 C CG . LYS F . 213 ? -46.834 -62.922 42.354 0.00 0 F -ATOM 19066 C CD . LYS F . 213 ? -46.412 -62.865 43.818 0.00 0 F -ATOM 19067 C CE . LYS F . 213 ? -46.215 -61.414 44.248 0.00 0 F -ATOM 19068 N NZ . LYS F . 213 ? -45.856 -61.269 45.685 -0.17 0 F -ATOM 19069 N N . LYS F . 214 ? -43.915 -66.524 42.187 -0.84 0 F -ATOM 19070 C CA . LYS F . 214 ? -43.826 -67.978 42.215 0.00 0 F -ATOM 19071 C C . LYS F . 214 ? -45.157 -68.506 42.750 0.00 0 F -ATOM 19072 O O . LYS F . 214 ? -45.685 -67.994 43.741 -6.17 0 F -ATOM 19073 C CB . LYS F . 214 ? -42.662 -68.429 43.110 0.00 0 F -ATOM 19074 C CG . LYS F . 214 ? -42.470 -69.944 43.219 0.00 0 F -ATOM 19075 C CD . LYS F . 214 ? -41.436 -70.328 44.271 0.00 0 F -ATOM 19076 C CE . LYS F . 214 ? -41.819 -69.830 45.661 0.00 0 F -ATOM 19077 N NZ . LYS F . 214 ? -40.819 -70.204 46.701 0.00 0 F -ATOM 19078 N N . ILE F . 215 ? -45.693 -69.525 42.089 0.00 0 F -ATOM 19079 C CA . ILE F . 215 ? -46.990 -70.081 42.459 0.00 0 F -ATOM 19080 C C . ILE F . 215 ? -46.859 -71.322 43.358 0.00 0 F -ATOM 19081 O O . ILE F . 215 ? -46.638 -72.447 42.892 -1.07 0 F -ATOM 19082 C CB . ILE F . 215 ? -47.864 -70.312 41.208 0.00 0 F -ATOM 19083 C CG1 . ILE F . 215 ? -48.181 -68.955 40.577 0.00 0 F -ATOM 19084 C CG2 . ILE F . 215 ? -49.146 -71.052 41.557 0.00 0 F -ATOM 19085 C CD1 . ILE F . 215 ? -48.997 -69.026 39.309 0.00 0 F -ATOM 19086 N N . VAL F . 216 ? -46.994 -71.083 44.659 -1.09 0 F -ATOM 19087 C CA . VAL F . 216 ? -46.846 -72.114 45.684 0.00 0 F -ATOM 19088 C C . VAL F . 216 ? -48.127 -72.957 45.745 0.00 0 F -ATOM 19089 O O . VAL F . 216 ? -49.214 -72.429 45.506 -1.07 0 F -ATOM 19090 C CB . VAL F . 216 ? -46.563 -71.464 47.063 0.00 0 F -ATOM 19091 C CG1 . VAL F . 216 ? -45.939 -72.461 48.031 0.00 0 F -ATOM 19092 C CG2 . VAL F . 216 ? -45.656 -70.249 46.913 0.00 0 F -ATOM 19093 N N . PRO F . 217 ? -48.009 -74.271 46.051 0.00 0 F -ATOM 19094 C CA . PRO F . 217 ? -49.210 -75.102 46.263 0.00 0 F -ATOM 19095 C C . PRO F . 217 ? -50.076 -74.617 47.429 0.00 0 F -ATOM 19096 O O . PRO F . 217 ? -49.576 -73.928 48.326 -4.69 0 F -ATOM 19097 C CB . PRO F . 217 ? -48.636 -76.496 46.563 0.00 0 F -ATOM 19098 C CG . PRO F . 217 ? -47.191 -76.282 46.885 0.00 0 F -ATOM 19099 C CD . PRO F . 217 ? -46.779 -75.085 46.082 0.00 0 F -ATOM 19100 N N . ARG F . 218 ? -51.357 -74.992 47.405 0.00 0 F -ATOM 19101 C CA . ARG F . 218 ? -52.383 -74.499 48.346 0.00 0 F -ATOM 19102 C C . ARG F . 218 ? -52.682 -73.016 48.160 0.00 0 F -ATOM 19103 O O . ARG F . 218 ? -51.945 -72.162 48.648 -5.76 0 F -ATOM 19104 C CB . ARG F . 218 ? -52.043 -74.804 49.815 0.00 0 F -ATOM 19105 C CG . ARG F . 218 ? -52.444 -76.197 50.256 0.00 0 F -ATOM 19106 C CD . ARG F . 218 ? -53.131 -76.165 51.611 0.00 0 F -ATOM 19107 N NE . ARG F . 218 ? -53.983 -77.342 51.790 0.00 0 F -ATOM 19108 C CZ . ARG F . 218 ? -55.082 -77.385 52.542 0.00 0 F -ATOM 19109 N NH1 . ARG F . 218 ? -55.492 -76.306 53.204 0.00 0 F -ATOM 19110 N NH2 . ARG F . 218 ? -55.780 -78.512 52.627 -4.79 0 F -ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G -ATOM 19112 C CA . ASP G . 1 ? 33.930 -25.546 -59.804 0.00 0 G -ATOM 19113 C C . ASP G . 1 ? 33.051 -26.725 -59.366 0.00 0 G -ATOM 19114 O O . ASP G . 1 ? 33.092 -27.780 -59.996 -1.48 0 G -ATOM 19115 C CB . ASP G . 1 ? 34.749 -25.009 -58.619 0.00 0 G -ATOM 19116 C CG . ASP G . 1 ? 35.652 -26.078 -57.972 0.00 0 G -ATOM 19117 O OD1 . ASP G . 1 ? 35.583 -27.278 -58.342 -2.55 0 G -ATOM 19118 O OD2 . ASP G . 1 ? 36.443 -25.703 -57.078 -2.69 0 G -ATOM 19119 N N . ILE G . 2 ? 32.279 -26.553 -58.289 0.00 0 G -ATOM 19120 C CA . ILE G . 2 ? 31.409 -27.614 -57.765 0.00 0 G -ATOM 19121 C C . ILE G . 2 ? 30.490 -28.125 -58.859 0.00 0 G -ATOM 19122 O O . ILE G . 2 ? 29.752 -27.348 -59.464 0.00 0 G -ATOM 19123 C CB . ILE G . 2 ? 30.545 -27.130 -56.574 0.00 0 G -ATOM 19124 C CG1 . ILE G . 2 ? 31.431 -26.697 -55.402 0.00 0 G -ATOM 19125 C CG2 . ILE G . 2 ? 29.564 -28.217 -56.139 0.00 0 G -ATOM 19126 C CD1 . ILE G . 2 ? 30.668 -26.121 -54.226 0.00 0 G -ATOM 19127 N N . VAL G . 3 ? 30.545 -29.428 -59.112 0.00 0 G -ATOM 19128 C CA . VAL G . 3 ? 29.714 -30.047 -60.139 0.00 0 G -ATOM 19129 C C . VAL G . 3 ? 28.537 -30.763 -59.490 0.00 0 G -ATOM 19130 O O . VAL G . 3 ? 28.692 -31.427 -58.461 0.00 0 G -ATOM 19131 C CB . VAL G . 3 ? 30.518 -31.038 -61.017 0.00 0 G -ATOM 19132 C CG1 . VAL G . 3 ? 29.650 -31.606 -62.134 0.00 0 G -ATOM 19133 C CG2 . VAL G . 3 ? 31.749 -30.359 -61.603 0.00 0 G -ATOM 19134 N N . MET G . 4 ? 27.362 -30.614 -60.099 -1.09 0 G -ATOM 19135 C CA . MET G . 4 ? 26.150 -31.261 -59.615 0.00 0 G -ATOM 19136 C C . MET G . 4 ? 25.679 -32.278 -60.637 0.00 0 G -ATOM 19137 O O . MET G . 4 ? 25.344 -31.928 -61.766 -1.07 0 G -ATOM 19138 C CB . MET G . 4 ? 25.049 -30.231 -59.342 0.00 0 G -ATOM 19139 C CG . MET G . 4 ? 25.464 -29.049 -58.468 0.00 0 G -ATOM 19140 S SD . MET G . 4 ? 26.062 -29.405 -56.792 0.00 0 G -ATOM 19141 C CE . MET G . 4 ? 24.605 -30.157 -56.065 0.00 0 G -ATOM 19142 N N . THR G . 5 ? 25.662 -33.543 -60.239 0.00 0 G -ATOM 19143 C CA . THR G . 5 ? 25.238 -34.610 -61.136 0.00 0 G -ATOM 19144 C C . THR G . 5 ? 23.877 -35.168 -60.738 0.00 0 G -ATOM 19145 O O . THR G . 5 ? 23.676 -35.631 -59.612 0.00 0 G -ATOM 19146 C CB . THR G . 5 ? 26.269 -35.756 -61.201 0.00 0 G -ATOM 19147 O OG1 . THR G . 5 ? 27.594 -35.211 -61.167 -2.14 0 G -ATOM 19148 C CG2 . THR G . 5 ? 26.092 -36.577 -62.481 0.00 0 G -ATOM 19149 N N . GLN G . 6 ? 22.943 -35.109 -61.675 0.00 0 G -ATOM 19150 C CA . GLN G . 6 ? 21.678 -35.782 -61.509 0.00 0 G -ATOM 19151 C C . GLN G . 6 ? 21.605 -36.925 -62.515 0.00 0 G -ATOM 19152 O O . GLN G . 6 ? 20.899 -36.845 -63.523 -3.62 0 G -ATOM 19153 C CB . GLN G . 6 ? 20.525 -34.801 -61.672 0.00 0 G -ATOM 19154 C CG . GLN G . 6 ? 20.432 -33.780 -60.552 0.00 0 G -ATOM 19155 C CD . GLN G . 6 ? 19.281 -32.812 -60.739 0.00 0 G -ATOM 19156 O OE1 . GLN G . 6 ? 19.496 -31.625 -60.992 0.00 0 G -ATOM 19157 N NE2 . GLN G . 6 ? 18.049 -33.313 -60.628 0.00 0 G -ATOM 19158 N N . ALA G . 7 ? 22.352 -37.987 -62.212 0.00 0 G -ATOM 19159 C CA . ALA G . 7 ? 22.495 -39.184 -63.057 0.00 0 G -ATOM 19160 C C . ALA G . 7 ? 21.264 -39.556 -63.893 0.00 0 G -ATOM 19161 O O . ALA G . 7 ? 21.377 -39.772 -65.102 -0.14 0 G -ATOM 19162 C CB . ALA G . 7 ? 22.961 -40.373 -62.219 0.00 0 G -ATOM 19163 N N . THR G . 8 ? 20.098 -39.630 -63.258 0.00 0 G -ATOM 19164 C CA . THR G . 8 ? 18.877 -39.950 -63.990 0.00 0 G -ATOM 19165 C C . THR G . 8 ? 18.317 -38.704 -64.669 0.00 0 G -ATOM 19166 O O . THR G . 8 ? 18.051 -37.708 -64.005 0.00 0 G -ATOM 19167 C CB . THR G . 8 ? 17.806 -40.580 -63.088 0.00 0 G -ATOM 19168 O OG1 . THR G . 8 ? 18.411 -41.575 -62.252 0.00 0 G -ATOM 19169 C CG2 . THR G . 8 ? 16.707 -41.215 -63.933 0.00 0 G -ATOM 19170 N N . PRO G . 9 ? 18.155 -38.754 -66.002 0.00 0 G -ATOM 19171 C CA . PRO G . 9 ? 17.590 -37.612 -66.708 0.00 0 G -ATOM 19172 C C . PRO G . 9 ? 16.055 -37.620 -66.749 0.00 0 G -ATOM 19173 O O . PRO G . 9 ? 15.453 -36.563 -66.935 -0.40 0 G -ATOM 19174 C CB . PRO G . 9 ? 18.181 -37.751 -68.115 0.00 0 G -ATOM 19175 C CG . PRO G . 9 ? 18.431 -39.216 -68.288 0.00 0 G -ATOM 19176 C CD . PRO G . 9 ? 18.540 -39.843 -66.925 0.00 0 G -ATOM 19177 N N . SER G . 10 ? 15.434 -38.792 -66.594 0.00 0 G -ATOM 19178 C CA . SER G . 10 ? 13.969 -38.888 -66.494 0.00 0 G -ATOM 19179 C C . SER G . 10 ? 13.471 -40.148 -65.763 0.00 0 G -ATOM 19180 O O . SER G . 10 ? 14.095 -41.209 -65.828 -7.90 0 G -ATOM 19181 C CB . SER G . 10 ? 13.295 -38.756 -67.868 0.00 0 G -ATOM 19182 O OG . SER G . 10 ? 13.000 -40.024 -68.424 -4.69 0 G -ATOM 19183 N N . ILE G . 11 ? 12.346 -40.009 -65.058 0.00 0 G -ATOM 19184 C CA . ILE G . 11 ? 11.732 -41.115 -64.317 0.00 0 G -ATOM 19185 C C . ILE G . 11 ? 10.232 -41.138 -64.590 0.00 0 G -ATOM 19186 O O . ILE G . 11 ? 9.542 -40.153 -64.320 0.00 0 G -ATOM 19187 C CB . ILE G . 11 ? 11.956 -41.022 -62.787 0.00 0 G -ATOM 19188 C CG1 . ILE G . 11 ? 13.394 -40.584 -62.458 0.00 0 G -ATOM 19189 C CG2 . ILE G . 11 ? 11.625 -42.360 -62.135 0.00 0 G -ATOM 19190 C CD1 . ILE G . 11 ? 13.684 -40.320 -60.992 0.00 0 G -ATOM 19191 N N . PRO G . 12 ? 9.728 -42.255 -65.154 0.00 0 G -ATOM 19192 C CA . PRO G . 12 ? 8.292 -42.450 -65.359 0.00 0 G -ATOM 19193 C C . PRO G . 12 ? 7.631 -43.027 -64.109 0.00 0 G -ATOM 19194 O O . PRO G . 12 ? 8.131 -43.996 -63.534 -1.88 0 G -ATOM 19195 C CB . PRO G . 12 ? 8.228 -43.456 -66.524 0.00 0 G -ATOM 19196 C CG . PRO G . 12 ? 9.637 -43.643 -66.998 0.00 0 G -ATOM 19197 C CD . PRO G . 12 ? 10.509 -43.310 -65.824 0.00 0 G -ATOM 19198 N N . VAL G . 13 ? 6.522 -42.422 -63.692 0.00 0 G -ATOM 19199 C CA . VAL G . 13 ? 5.873 -42.781 -62.428 0.00 0 G -ATOM 19200 C C . VAL G . 13 ? 4.353 -42.839 -62.558 0.00 0 G -ATOM 19201 O O . VAL G . 13 ? 3.724 -41.889 -63.033 0.00 0 G -ATOM 19202 C CB . VAL G . 13 ? 6.273 -41.810 -61.287 0.00 0 G -ATOM 19203 C CG1 . VAL G . 13 ? 5.529 -42.131 -59.996 0.00 0 G -ATOM 19204 C CG2 . VAL G . 13 ? 7.776 -41.860 -61.053 0.00 0 G -ATOM 19205 N N . THR G . 14 ? 3.781 -43.970 -62.136 0.00 0 G -ATOM 19206 C CA . THR G . 14 ? 2.326 -44.156 -62.067 0.00 0 G -ATOM 19207 C C . THR G . 14 ? 1.727 -43.173 -61.057 0.00 0 G -ATOM 19208 O O . THR G . 14 ? 2.207 -43.086 -59.917 0.00 0 G -ATOM 19209 C CB . THR G . 14 ? 1.945 -45.604 -61.672 0.00 0 G -ATOM 19210 O OG1 . THR G . 14 ? 2.668 -45.986 -60.494 0.00 0 G -ATOM 19211 C CG2 . THR G . 14 ? 2.265 -46.598 -62.801 0.00 0 G -ATOM 19212 N N . PRO G . 15 ? 0.698 -42.412 -61.478 0.00 0 G -ATOM 19213 C CA . PRO G . 15 ? 0.087 -41.401 -60.610 0.00 0 G -ATOM 19214 C C . PRO G . 15 ? -0.446 -42.006 -59.313 0.00 0 G -ATOM 19215 O O . PRO G . 15 ? -1.481 -42.680 -59.320 -0.14 0 G -ATOM 19216 C CB . PRO G . 15 ? -1.055 -40.824 -61.462 0.00 0 G -ATOM 19217 C CG . PRO G . 15 ? -1.216 -41.754 -62.611 0.00 0 G -ATOM 19218 C CD . PRO G . 15 ? 0.114 -42.403 -62.828 0.00 0 G -ATOM 19219 N N . GLY G . 16 ? 0.278 -41.770 -58.219 0.00 0 G -ATOM 19220 C CA . GLY G . 16 ? -0.045 -42.338 -56.914 0.00 0 G -ATOM 19221 C C . GLY G . 16 ? 1.190 -42.838 -56.186 0.00 0 G -ATOM 19222 O O . GLY G . 16 ? 1.293 -42.706 -54.970 -3.35 0 G -ATOM 19223 N N . GLU G . 17 ? 2.128 -43.408 -56.940 -2.19 0 G -ATOM 19224 C CA . GLU G . 17 ? 3.386 -43.958 -56.416 0.00 0 G -ATOM 19225 C C . GLU G . 17 ? 4.299 -42.866 -55.802 0.00 0 G -ATOM 19226 O O . GLU G . 17 ? 3.965 -41.673 -55.827 0.00 0 G -ATOM 19227 C CB . GLU G . 17 ? 4.088 -44.710 -57.556 0.00 0 G -ATOM 19228 C CG . GLU G . 17 ? 5.320 -45.531 -57.194 0.00 0 G -ATOM 19229 C CD . GLU G . 17 ? 6.262 -45.720 -58.382 0.00 0 G -ATOM 19230 O OE1 . GLU G . 17 ? 5.779 -46.030 -59.497 -0.54 0 G -ATOM 19231 O OE2 . GLU G . 17 ? 7.491 -45.554 -58.205 0.00 0 G -ATOM 19232 N N . SER G . 18 ? 5.433 -43.277 -55.234 -2.19 0 G -ATOM 19233 C CA . SER G . 18 ? 6.405 -42.334 -54.666 0.00 0 G -ATOM 19234 C C . SER G . 18 ? 7.778 -42.458 -55.325 0.00 0 G -ATOM 19235 O O . SER G . 18 ? 8.199 -43.561 -55.673 -0.54 0 G -ATOM 19236 C CB . SER G . 18 ? 6.520 -42.508 -53.149 0.00 0 G -ATOM 19237 O OG . SER G . 18 ? 6.922 -43.819 -52.805 0.00 0 G -ATOM 19238 N N . VAL G . 19 ? 8.467 -41.324 -55.489 0.00 0 G -ATOM 19239 C CA . VAL G . 19 ? 9.740 -41.271 -56.229 0.00 0 G -ATOM 19240 C C . VAL G . 19 ? 10.857 -40.578 -55.466 0.00 0 G -ATOM 19241 O O . VAL G . 19 ? 10.667 -39.484 -54.929 0.00 0 G -ATOM 19242 C CB . VAL G . 19 ? 9.610 -40.499 -57.556 0.00 0 G -ATOM 19243 C CG1 . VAL G . 19 ? 10.639 -40.991 -58.561 0.00 0 G -ATOM 19244 C CG2 . VAL G . 19 ? 8.217 -40.630 -58.128 0.00 0 G -ATOM 19245 N N . SER G . 20 ? 12.028 -41.205 -55.440 -1.93 0 G -ATOM 19246 C CA . SER G . 20 ? 13.226 -40.497 -55.027 0.00 0 G -ATOM 19247 C C . SER G . 20 ? 13.913 -39.922 -56.270 0.00 0 G -ATOM 19248 O O . SER G . 20 ? 13.910 -40.545 -57.333 0.00 0 G -ATOM 19249 C CB . SER G . 20 ? 14.167 -41.404 -54.232 0.00 0 G -ATOM 19250 O OG . SER G . 20 ? 14.818 -42.340 -55.073 -0.95 0 G -ATOM 19251 N N . ILE G . 21 ? 14.466 -38.719 -56.131 0.00 0 G -ATOM 19252 C CA . ILE G . 21 ? 15.214 -38.051 -57.198 0.00 0 G -ATOM 19253 C C . ILE G . 21 ? 16.546 -37.608 -56.609 0.00 0 G -ATOM 19254 O O . ILE G . 21 ? 16.575 -36.869 -55.623 0.00 0 G -ATOM 19255 C CB . ILE G . 21 ? 14.453 -36.825 -57.747 0.00 0 G -ATOM 19256 C CG1 . ILE G . 21 ? 13.272 -37.266 -58.617 0.00 0 G -ATOM 19257 C CG2 . ILE G . 21 ? 15.387 -35.939 -58.556 0.00 0 G -ATOM 19258 C CD1 . ILE G . 21 ? 12.268 -36.171 -58.896 0.00 0 G -ATOM 19259 N N . SER G . 22 ? 17.649 -38.057 -57.195 -2.19 0 G -ATOM 19260 C CA . SER G . 22 ? 18.946 -37.831 -56.556 0.00 0 G -ATOM 19261 C C . SER G . 22 ? 19.841 -36.810 -57.249 0.00 0 G -ATOM 19262 O O . SER G . 22 ? 19.712 -36.553 -58.451 0.00 0 G -ATOM 19263 C CB . SER G . 22 ? 19.689 -39.151 -56.316 0.00 0 G -ATOM 19264 O OG . SER G . 22 ? 19.739 -39.927 -57.494 -0.54 0 G -ATOM 19265 N N . CYS G . 23 ? 20.735 -36.228 -56.451 0.00 0 G -ATOM 19266 C CA . CYS G . 23 ? 21.669 -35.206 -56.886 0.00 0 G -ATOM 19267 C C . CYS G . 23 ? 22.970 -35.417 -56.121 0.00 0 G -ATOM 19268 O O . CYS G . 23 ? 22.964 -35.496 -54.890 -1.07 0 G -ATOM 19269 C CB . CYS G . 23 ? 21.083 -33.806 -56.618 0.00 0 G -ATOM 19270 S SG . CYS G . 23 ? 22.150 -32.399 -57.053 0.00 0 G -ATOM 19271 N N . ARG G . 24 ? 24.079 -35.543 -56.845 0.00 0 G -ATOM 19272 C CA . ARG G . 24 ? 25.394 -35.746 -56.221 0.00 0 G -ATOM 19273 C C . ARG G . 24 ? 26.208 -34.465 -56.273 0.00 0 G -ATOM 19274 O O . ARG G . 24 ? 25.879 -33.556 -57.032 0.00 0 G -ATOM 19275 C CB . ARG G . 24 ? 26.159 -36.878 -56.911 0.00 0 G -ATOM 19276 C CG . ARG G . 24 ? 25.763 -38.260 -56.435 0.00 0 G -ATOM 19277 C CD . ARG G . 24 ? 25.930 -39.294 -57.534 0.00 0 G -ATOM 19278 N NE . ARG G . 24 ? 24.954 -40.375 -57.381 -0.84 0 G -ATOM 19279 C CZ . ARG G . 24 ? 24.621 -41.241 -58.334 0.00 0 G -ATOM 19280 N NH1 . ARG G . 24 ? 25.181 -41.173 -59.538 -1.01 0 G -ATOM 19281 N NH2 . ARG G . 24 ? 23.717 -42.177 -58.082 0.00 0 G -ATOM 19282 N N . SER G . 25 ? 27.269 -34.385 -55.479 -1.09 0 G -ATOM 19283 C CA . SER G . 25 ? 28.107 -33.196 -55.516 0.00 0 G -ATOM 19284 C C . SER G . 25 ? 29.620 -33.451 -55.458 0.00 0 G -ATOM 19285 O O . SER G . 25 ? 30.114 -34.227 -54.642 0.00 0 G -ATOM 19286 C CB . SER G . 25 ? 27.671 -32.184 -54.449 0.00 0 G -ATOM 19287 O OG . SER G . 25 ? 27.795 -32.728 -53.152 0.00 0 G -ATOM 19288 N N . ASN G . 26 ? 30.322 -32.780 -56.369 0.00 0 G -ATOM 19289 C CA . ASN G . 26 ? 31.778 -32.649 -56.406 0.00 0 G -ATOM 19290 C C . ASN G . 26 ? 32.411 -32.424 -55.021 0.00 0 G -ATOM 19291 O O . ASN G . 26 ? 33.408 -33.061 -54.674 -2.28 0 G -ATOM 19292 C CB . ASN G . 26 ? 32.103 -31.458 -57.313 0.00 0 G -ATOM 19293 C CG . ASN G . 26 ? 33.437 -31.582 -57.992 0.00 0 G -ATOM 19294 O OD1 . ASN G . 26 ? 34.487 -31.454 -57.363 -2.95 0 G -ATOM 19295 N ND2 . ASN G . 26 ? 33.405 -31.811 -59.297 0.00 0 G -ATOM 19296 N N . LYS G . 27 ? 31.824 -31.502 -54.251 0.00 0 G -ATOM 19297 C CA . LYS G . 27 ? 32.287 -31.144 -52.907 0.00 0 G -ATOM 19298 C C . LYS G . 27 ? 31.114 -31.258 -51.920 0.00 0 G -ATOM 19299 O O . LYS G . 27 ? 29.948 -31.244 -52.336 0.00 0 G -ATOM 19300 C CB . LYS G . 27 ? 32.881 -29.721 -52.898 0.00 0 G -ATOM 19301 C CG . LYS G . 27 ? 33.595 -29.346 -51.606 0.00 0 G -ATOM 19302 C CD . LYS G . 27 ? 34.201 -27.951 -51.617 0.00 0 G -ATOM 19303 C CE . LYS G . 27 ? 34.599 -27.566 -50.193 0.00 0 G -ATOM 19304 N NZ . LYS G . 27 ? 35.592 -26.457 -50.066 0.00 0 G -ATOM 19305 N N . SER G . 28 ? 31.418 -31.391 -50.627 0.00 0 G -ATOM 19306 C CA . SER G . 28 ? 30.369 -31.456 -49.610 0.00 0 G -ATOM 19307 C C . SER G . 28 ? 29.798 -30.069 -49.309 0.00 0 G -ATOM 19308 O O . SER G . 28 ? 30.538 -29.107 -49.045 -3.21 0 G -ATOM 19309 C CB . SER G . 28 ? 30.833 -32.176 -48.333 0.00 0 G -ATOM 19310 O OG . SER G . 28 ? 31.338 -31.278 -47.362 -1.21 0 G -ATOM 19311 N N . LEU G . 29 ? 28.473 -29.984 -49.359 0.00 0 G -ATOM 19312 C CA . LEU G . 29 ? 27.772 -28.720 -49.216 0.00 0 G -ATOM 19313 C C . LEU G . 29 ? 27.468 -28.408 -47.746 0.00 0 G -ATOM 19314 O O . LEU G . 29 ? 26.759 -27.447 -47.439 0.00 0 G -ATOM 19315 C CB . LEU G . 29 ? 26.494 -28.731 -50.065 0.00 0 G -ATOM 19316 C CG . LEU G . 29 ? 26.588 -29.224 -51.519 0.00 0 G -ATOM 19317 C CD1 . LEU G . 29 ? 25.266 -29.063 -52.255 0.00 0 G -ATOM 19318 C CD2 . LEU G . 29 ? 27.710 -28.543 -52.292 0.00 0 G -ATOM 19319 N N . LEU G . 30 ? 28.013 -29.223 -46.842 0.00 0 G -ATOM 19320 C CA . LEU G . 30 ? 27.895 -28.974 -45.410 0.00 0 G -ATOM 19321 C C . LEU G . 30 ? 28.820 -27.824 -44.999 0.00 0 G -ATOM 19322 O O . LEU G . 30 ? 30.028 -27.878 -45.220 -2.95 0 G -ATOM 19323 C CB . LEU G . 30 ? 28.217 -30.239 -44.608 0.00 0 G -ATOM 19324 C CG . LEU G . 30 ? 28.061 -30.153 -43.083 0.00 0 G -ATOM 19325 C CD1 . LEU G . 30 ? 26.723 -30.710 -42.628 0.00 0 G -ATOM 19326 C CD2 . LEU G . 30 ? 29.199 -30.863 -42.364 0.00 0 G -ATOM 19327 N N . HIS G . 31 ? 28.233 -26.785 -44.412 0.00 0 G -ATOM 19328 C CA . HIS G . 31 ? 28.970 -25.643 -43.882 0.00 0 G -ATOM 19329 C C . HIS G . 31 ? 29.380 -25.929 -42.461 0.00 0 G -ATOM 19330 O O . HIS G . 31 ? 28.987 -26.946 -41.879 -3.62 0 G -ATOM 19331 C CB . HIS G . 31 ? 28.072 -24.401 -43.937 0.00 0 G -ATOM 19332 C CG . HIS G . 31 ? 28.825 -23.089 -43.887 0.00 0 G -ATOM 19333 N ND1 . HIS G . 31 ? 29.145 -22.479 -42.729 0.00 0 G -ATOM 19334 C CD2 . HIS G . 31 ? 29.312 -22.277 -44.904 0.00 0 G -ATOM 19335 C CE1 . HIS G . 31 ? 29.810 -21.336 -42.990 0.00 0 G -ATOM 19336 N NE2 . HIS G . 31 ? 29.912 -21.214 -44.320 0.00 0 G -ATOM 19337 N N . SER G . 32 ? 30.177 -25.040 -41.878 -2.19 0 G -ATOM 19338 C CA . SER G . 32 ? 30.386 -25.037 -40.431 0.00 0 G -ATOM 19339 C C . SER G . 32 ? 29.048 -24.846 -39.696 0.00 0 G -ATOM 19340 O O . SER G . 32 ? 28.826 -25.448 -38.648 0.00 0 G -ATOM 19341 C CB . SER G . 32 ? 31.377 -23.944 -40.037 0.00 0 G -ATOM 19342 O OG . SER G . 32 ? 32.471 -23.895 -40.944 0.00 0 G -ATOM 19343 N N . ASN G . 33 ? 28.170 -24.013 -40.264 0.00 0 G -ATOM 19344 C CA . ASN G . 33 ? 26.779 -23.825 -39.815 0.00 0 G -ATOM 19345 C C . ASN G . 33 ? 26.045 -25.032 -39.256 0.00 0 G -ATOM 19346 O O . ASN G . 33 ? 25.204 -24.894 -38.367 -0.95 0 G -ATOM 19347 C CB . ASN G . 33 ? 25.921 -23.392 -40.998 0.00 0 G -ATOM 19348 C CG . ASN G . 33 ? 26.190 -21.990 -41.434 0.00 0 G -ATOM 19349 O OD1 . ASN G . 33 ? 27.124 -21.345 -40.959 -7.50 0 G -ATOM 19350 N ND2 . ASN G . 33 ? 25.376 -21.505 -42.358 -3.28 0 G -ATOM 19351 N N . GLY G . 34 ? 26.314 -26.201 -39.832 0.00 0 G -ATOM 19352 C CA . GLY G . 34 ? 25.429 -27.347 -39.681 0.00 0 G -ATOM 19353 C C . GLY G . 34 ? 24.377 -27.294 -40.771 0.00 0 G -ATOM 19354 O O . GLY G . 34 ? 23.591 -28.226 -40.942 0.00 0 G -ATOM 19355 N N . ASN G . 35 ? 24.360 -26.188 -41.512 0.00 0 G -ATOM 19356 C CA . ASN G . 35 ? 23.514 -26.055 -42.685 0.00 0 G -ATOM 19357 C C . ASN G . 35 ? 24.196 -26.642 -43.911 0.00 0 G -ATOM 19358 O O . ASN G . 35 ? 25.378 -26.389 -44.157 0.00 0 G -ATOM 19359 C CB . ASN G . 35 ? 23.180 -24.595 -42.937 0.00 0 G -ATOM 19360 C CG . ASN G . 35 ? 22.356 -23.987 -41.827 0.00 0 G -ATOM 19361 O OD1 . ASN G . 35 ? 21.205 -24.363 -41.611 -3.35 0 G -ATOM 19362 N ND2 . ASN G . 35 ? 22.939 -23.025 -41.123 -1.09 0 G -ATOM 19363 N N . THR G . 36 ? 23.449 -27.453 -44.652 0.00 0 G -ATOM 19364 C CA . THR G . 36 ? 23.886 -27.956 -45.942 0.00 0 G -ATOM 19365 C C . THR G . 36 ? 23.226 -27.097 -47.001 0.00 0 G -ATOM 19366 O O . THR G . 36 ? 22.003 -27.114 -47.148 0.00 0 G -ATOM 19367 C CB . THR G . 36 ? 23.485 -29.426 -46.139 0.00 0 G -ATOM 19368 O OG1 . THR G . 36 ? 24.096 -30.227 -45.119 0.00 0 G -ATOM 19369 C CG2 . THR G . 36 ? 23.924 -29.936 -47.508 0.00 0 G -ATOM 19370 N N . TYR G . 37 ? 24.035 -26.331 -47.723 0.00 0 G -ATOM 19371 C CA . TYR G . 37 ? 23.506 -25.385 -48.693 0.00 0 G -ATOM 19372 C C . TYR G . 37 ? 23.264 -26.053 -50.040 0.00 0 G -ATOM 19373 O O . TYR G . 37 ? 24.064 -25.931 -50.968 0.00 0 G -ATOM 19374 C CB . TYR G . 37 ? 24.397 -24.143 -48.808 0.00 0 G -ATOM 19375 C CG . TYR G . 37 ? 24.253 -23.191 -47.639 0.00 0 G -ATOM 19376 C CD1 . TYR G . 37 ? 23.221 -22.246 -47.610 0.00 0 G -ATOM 19377 C CD2 . TYR G . 37 ? 25.140 -23.237 -46.556 0.00 0 G -ATOM 19378 C CE1 . TYR G . 37 ? 23.073 -21.376 -46.542 0.00 0 G -ATOM 19379 C CE2 . TYR G . 37 ? 25.004 -22.367 -45.484 0.00 0 G -ATOM 19380 C CZ . TYR G . 37 ? 23.967 -21.441 -45.478 0.00 0 G -ATOM 19381 O OH . TYR G . 37 ? 23.816 -20.557 -44.425 -2.14 0 G -ATOM 19382 N N . LEU G . 38 ? 22.151 -26.780 -50.111 0.00 0 G -ATOM 19383 C CA . LEU G . 38 ? 21.657 -27.364 -51.337 0.00 0 G -ATOM 19384 C C . LEU G . 38 ? 20.206 -26.965 -51.470 0.00 0 G -ATOM 19385 O O . LEU G . 38 ? 19.468 -27.027 -50.486 0.00 0 G -ATOM 19386 C CB . LEU G . 38 ? 21.725 -28.884 -51.272 0.00 0 G -ATOM 19387 C CG . LEU G . 38 ? 20.913 -29.526 -52.402 0.00 0 G -ATOM 19388 C CD1 . LEU G . 38 ? 21.811 -30.008 -53.525 0.00 0 G -ATOM 19389 C CD2 . LEU G . 38 ? 20.026 -30.643 -51.888 0.00 0 G -ATOM 19390 N N . TYR G . 39 ? 19.796 -26.585 -52.684 0.00 0 G -ATOM 19391 C CA . TYR G . 39 ? 18.411 -26.221 -52.968 0.00 0 G -ATOM 19392 C C . TYR G . 39 ? 17.759 -27.172 -53.971 0.00 0 G -ATOM 19393 O O . TYR G . 39 ? 18.448 -27.950 -54.627 0.00 0 G -ATOM 19394 C CB . TYR G . 39 ? 18.324 -24.764 -53.441 0.00 0 G -ATOM 19395 C CG . TYR G . 39 ? 18.516 -23.732 -52.335 0.00 0 G -ATOM 19396 C CD1 . TYR G . 39 ? 17.510 -22.819 -52.011 0.00 0 G -ATOM 19397 C CD2 . TYR G . 39 ? 19.704 -23.670 -51.617 0.00 0 G -ATOM 19398 C CE1 . TYR G . 39 ? 17.691 -21.875 -51.001 0.00 0 G -ATOM 19399 C CE2 . TYR G . 39 ? 19.894 -22.733 -50.612 0.00 0 G -ATOM 19400 C CZ . TYR G . 39 ? 18.891 -21.839 -50.301 0.00 0 G -ATOM 19401 O OH . TYR G . 39 ? 19.124 -20.927 -49.290 0.00 0 G -ATOM 19402 N N . TRP G . 40 ? 16.431 -27.108 -54.071 0.00 0 G -ATOM 19403 C CA . TRP G . 40 ? 15.650 -27.931 -55.003 0.00 0 G -ATOM 19404 C C . TRP G . 40 ? 14.580 -27.111 -55.648 0.00 0 G -ATOM 19405 O O . TRP G . 40 ? 13.796 -26.442 -54.960 0.00 0 G -ATOM 19406 C CB . TRP G . 40 ? 14.980 -29.098 -54.290 0.00 0 G -ATOM 19407 C CG . TRP G . 40 ? 15.858 -30.309 -54.091 0.00 0 G -ATOM 19408 C CD1 . TRP G . 40 ? 16.531 -30.700 -52.927 0.00 0 G -ATOM 19409 C CD2 . TRP G . 40 ? 16.175 -31.343 -55.075 0.00 0 G -ATOM 19410 N NE1 . TRP G . 40 ? 17.223 -31.864 -53.127 0.00 0 G -ATOM 19411 C CE2 . TRP G . 40 ? 17.056 -32.306 -54.389 0.00 0 G -ATOM 19412 C CE3 . TRP G . 40 ? 15.847 -31.555 -56.414 0.00 0 G -ATOM 19413 C CZ2 . TRP G . 40 ? 17.565 -33.425 -55.036 0.00 0 G -ATOM 19414 C CZ3 . TRP G . 40 ? 16.369 -32.684 -57.057 0.00 0 G -ATOM 19415 C CH2 . TRP G . 40 ? 17.204 -33.595 -56.385 0.00 0 G -ATOM 19416 N N . PHE G . 41 ? 14.526 -27.171 -56.976 0.00 0 G -ATOM 19417 C CA . PHE G . 41 ? 13.562 -26.396 -57.746 0.00 0 G -ATOM 19418 C C . PHE G . 41 ? 12.802 -27.314 -58.683 0.00 0 G -ATOM 19419 O O . PHE G . 41 ? 13.368 -28.260 -59.226 0.00 0 G -ATOM 19420 C CB . PHE G . 41 ? 14.279 -25.328 -58.592 0.00 0 G -ATOM 19421 C CG . PHE G . 41 ? 15.142 -24.378 -57.802 0.00 0 G -ATOM 19422 C CD1 . PHE G . 41 ? 14.623 -23.180 -57.329 0.00 0 G -ATOM 19423 C CD2 . PHE G . 41 ? 16.489 -24.676 -57.553 0.00 0 G -ATOM 19424 C CE1 . PHE G . 41 ? 15.426 -22.303 -56.617 0.00 0 G -ATOM 19425 C CE2 . PHE G . 41 ? 17.296 -23.810 -56.837 0.00 0 G -ATOM 19426 C CZ . PHE G . 41 ? 16.762 -22.621 -56.369 0.00 0 G -ATOM 19427 N N . LEU G . 42 ? 11.526 -27.021 -58.882 0.00 0 G -ATOM 19428 C CA . LEU G . 42 ? 10.730 -27.687 -59.910 0.00 0 G -ATOM 19429 C C . LEU G . 42 ? 10.343 -26.690 -60.998 0.00 0 G -ATOM 19430 O O . LEU G . 42 ? 9.885 -25.583 -60.698 0.00 0 G -ATOM 19431 C CB . LEU G . 42 ? 9.466 -28.319 -59.301 0.00 0 G -ATOM 19432 C CG . LEU G . 42 ? 8.182 -28.431 -60.145 0.00 0 G -ATOM 19433 C CD1 . LEU G . 42 ? 8.243 -29.594 -61.125 0.00 0 G -ATOM 19434 C CD2 . LEU G . 42 ? 6.954 -28.552 -59.256 0.00 0 G -ATOM 19435 N N . GLN G . 43 ? 10.512 -27.089 -62.257 0.00 0 G -ATOM 19436 C CA . GLN G . 43 ? 10.023 -26.279 -63.363 0.00 0 G -ATOM 19437 C C . GLN G . 43 ? 8.933 -26.953 -64.184 0.00 0 G -ATOM 19438 O O . GLN G . 43 ? 9.214 -27.869 -64.953 0.00 0 G -ATOM 19439 C CB . GLN G . 43 ? 11.169 -25.848 -64.274 0.00 0 G -ATOM 19440 C CG . GLN G . 43 ? 10.703 -24.946 -65.407 0.00 0 G -ATOM 19441 C CD . GLN G . 43 ? 11.840 -24.310 -66.163 0.00 0 G -ATOM 19442 O OE1 . GLN G . 43 ? 12.942 -24.866 -66.248 -3.21 0 G -ATOM 19443 N NE2 . GLN G . 43 ? 11.584 -23.132 -66.721 -1.51 0 G -ATOM 19444 N N . ARG G . 44 ? 7.697 -26.486 -64.020 0.00 0 G -ATOM 19445 C CA . ARG G . 44 ? 6.579 -26.898 -64.882 0.00 0 G -ATOM 19446 C C . ARG G . 44 ? 6.811 -26.312 -66.275 0.00 0 G -ATOM 19447 O O . ARG G . 44 ? 7.411 -25.241 -66.389 0.00 0 G -ATOM 19448 C CB . ARG G . 44 ? 5.243 -26.402 -64.310 0.00 0 G -ATOM 19449 C CG . ARG G . 44 ? 4.725 -27.214 -63.128 0.00 0 G -ATOM 19450 C CD . ARG G . 44 ? 4.013 -26.338 -62.105 0.00 0 G -ATOM 19451 N NE . ARG G . 44 ? 3.810 -27.028 -60.830 0.00 0 G -ATOM 19452 C CZ . ARG G . 44 ? 3.951 -26.463 -59.629 0.00 0 G -ATOM 19453 N NH1 . ARG G . 44 ? 4.316 -25.194 -59.513 0.00 0 G -ATOM 19454 N NH2 . ARG G . 44 ? 3.745 -27.176 -58.529 0.00 0 G -ATOM 19455 N N . PRO G . 45 ? 6.356 -27.009 -67.341 0.00 0 G -ATOM 19456 C CA . PRO G . 45 ? 6.614 -26.521 -68.708 0.00 0 G -ATOM 19457 C C . PRO G . 45 ? 5.956 -25.170 -69.003 0.00 0 G -ATOM 19458 O O . PRO G . 45 ? 4.834 -24.906 -68.543 -1.21 0 G -ATOM 19459 C CB . PRO G . 45 ? 6.014 -27.617 -69.600 0.00 0 G -ATOM 19460 C CG . PRO G . 45 ? 5.955 -28.829 -68.735 0.00 0 G -ATOM 19461 C CD . PRO G . 45 ? 5.664 -28.310 -67.355 0.00 0 G -ATOM 19462 N N . GLY G . 46 ? 6.671 -24.329 -69.757 -1.51 0 G -ATOM 19463 C CA . GLY G . 46 ? 6.206 -22.985 -70.119 0.00 0 G -ATOM 19464 C C . GLY G . 46 ? 6.019 -22.078 -68.914 0.00 0 G -ATOM 19465 O O . GLY G . 46 ? 5.172 -21.179 -68.924 -5.09 0 G -ATOM 19466 N N . GLN G . 47 ? 6.811 -22.332 -67.874 0.00 0 G -ATOM 19467 C CA . GLN G . 47 ? 6.731 -21.617 -66.607 0.00 0 G -ATOM 19468 C C . GLN G . 47 ? 8.122 -21.512 -66.015 0.00 0 G -ATOM 19469 O O . GLN G . 47 ? 9.007 -22.312 -66.337 -1.07 0 G -ATOM 19470 C CB . GLN G . 47 ? 5.805 -22.343 -65.622 0.00 0 G -ATOM 19471 C CG . GLN G . 47 ? 4.317 -22.188 -65.917 0.00 0 G -ATOM 19472 C CD . GLN G . 47 ? 3.433 -22.494 -64.721 0.00 0 G -ATOM 19473 O OE1 . GLN G . 47 ? 3.907 -22.945 -63.672 0.00 0 G -ATOM 19474 N NE2 . GLN G . 47 ? 2.133 -22.240 -64.871 -1.26 0 G -ATOM 19475 N N . SER G . 48 ? 8.315 -20.518 -65.154 0.00 0 G -ATOM 19476 C CA . SER G . 48 ? 9.606 -20.310 -64.505 0.00 0 G -ATOM 19477 C C . SER G . 48 ? 9.765 -21.314 -63.368 0.00 0 G -ATOM 19478 O O . SER G . 48 ? 8.763 -21.819 -62.857 0.00 0 G -ATOM 19479 C CB . SER G . 48 ? 9.697 -18.886 -63.974 0.00 0 G -ATOM 19480 O OG . SER G . 48 ? 8.542 -18.584 -63.227 -3.35 0 G -ATOM 19481 N N . PRO G . 49 ? 11.017 -21.616 -62.968 0.00 0 G -ATOM 19482 C CA . PRO G . 49 ? 11.215 -22.525 -61.846 0.00 0 G -ATOM 19483 C C . PRO G . 49 ? 10.568 -21.990 -60.576 0.00 0 G -ATOM 19484 O O . PRO G . 49 ? 10.525 -20.770 -60.363 0.00 0 G -ATOM 19485 C CB . PRO G . 49 ? 12.737 -22.543 -61.671 0.00 0 G -ATOM 19486 C CG . PRO G . 49 ? 13.298 -22.096 -62.976 0.00 0 G -ATOM 19487 C CD . PRO G . 49 ? 12.297 -21.128 -63.516 0.00 0 G -ATOM 19488 N N . ARG G . 50 ? 10.055 -22.902 -59.752 0.00 0 G -ATOM 19489 C CA . ARG G . 50 ? 9.583 -22.565 -58.408 0.00 0 G -ATOM 19490 C C . ARG G . 50 ? 10.419 -23.278 -57.348 0.00 0 G -ATOM 19491 O O . ARG G . 50 ? 10.796 -24.439 -57.524 0.00 0 G -ATOM 19492 C CB . ARG G . 50 ? 8.096 -22.894 -58.250 0.00 0 G -ATOM 19493 C CG . ARG G . 50 ? 7.181 -21.755 -58.675 0.00 0 G -ATOM 19494 C CD . ARG G . 50 ? 5.733 -22.194 -58.831 0.00 0 G -ATOM 19495 N NE . ARG G . 50 ? 4.908 -21.122 -59.392 0.00 0 G -ATOM 19496 C CZ . ARG G . 50 ? 3.777 -21.300 -60.077 0.00 0 G -ATOM 19497 N NH1 . ARG G . 50 ? 3.306 -22.520 -60.310 -1.93 0 G -ATOM 19498 N NH2 . ARG G . 50 ? 3.112 -20.248 -60.543 0.00 0 G -ATOM 19499 N N . LEU G . 51 ? 10.719 -22.570 -56.260 -2.19 0 G -ATOM 19500 C CA . LEU G . 51 ? 11.457 -23.148 -55.128 0.00 0 G -ATOM 19501 C C . LEU G . 51 ? 10.663 -24.272 -54.446 0.00 0 G -ATOM 19502 O O . LEU G . 51 ? 9.429 -24.262 -54.439 -1.48 0 G -ATOM 19503 C CB . LEU G . 51 ? 11.835 -22.060 -54.128 0.00 0 G -ATOM 19504 C CG . LEU G . 51 ? 12.633 -22.426 -52.874 0.00 0 G -ATOM 19505 C CD1 . LEU G . 51 ? 14.106 -22.689 -53.162 0.00 0 G -ATOM 19506 C CD2 . LEU G . 51 ? 12.497 -21.311 -51.847 0.00 0 G -ATOM 19507 N N . LEU G . 52 ? 11.385 -25.251 -53.906 0.00 0 G -ATOM 19508 C CA . LEU G . 52 ? 10.774 -26.404 -53.254 0.00 0 G -ATOM 19509 C C . LEU G . 52 ? 11.401 -26.623 -51.891 0.00 0 G -ATOM 19510 O O . LEU G . 52 ? 10.703 -26.717 -50.877 0.00 0 G -ATOM 19511 C CB . LEU G . 52 ? 10.961 -27.681 -54.085 0.00 0 G -ATOM 19512 C CG . LEU G . 52 ? 10.121 -27.967 -55.333 0.00 0 G -ATOM 19513 C CD1 . LEU G . 52 ? 10.687 -29.169 -56.077 0.00 0 G -ATOM 19514 C CD2 . LEU G . 52 ? 8.662 -28.214 -54.980 0.00 0 G -ATOM 19515 N N . ILE G . 53 ? 12.726 -26.716 -51.878 0.00 0 G -ATOM 19516 C CA . ILE G . 53 ? 13.452 -27.119 -50.695 0.00 0 G -ATOM 19517 C C . ILE G . 53 ? 14.632 -26.190 -50.501 0.00 0 G -ATOM 19518 O O . ILE G . 53 ? 15.428 -26.003 -51.417 0.00 0 G -ATOM 19519 C CB . ILE G . 53 ? 13.881 -28.591 -50.812 0.00 0 G -ATOM 19520 C CG1 . ILE G . 53 ? 12.652 -29.482 -50.587 0.00 0 G -ATOM 19521 C CG2 . ILE G . 53 ? 15.010 -28.923 -49.836 0.00 0 G -ATOM 19522 C CD1 . ILE G . 53 ? 12.749 -30.853 -51.215 0.00 0 G -ATOM 19523 N N . PHE G . 54 ? 14.752 -25.601 -49.314 0.00 0 G -ATOM 19524 C CA . PHE G . 54 ? 15.659 -24.478 -49.193 0.00 0 G -ATOM 19525 C C . PHE G . 54 ? 16.940 -24.614 -48.381 0.00 0 G -ATOM 19526 O O . PHE G . 54 ? 17.821 -23.771 -48.515 0.00 0 G -ATOM 19527 C CB . PHE G . 54 ? 14.914 -23.175 -48.901 0.00 0 G -ATOM 19528 C CG . PHE G . 54 ? 14.362 -23.071 -47.523 0.00 0 G -ATOM 19529 C CD1 . PHE G . 54 ? 13.072 -23.481 -47.254 0.00 0 G -ATOM 19530 C CD2 . PHE G . 54 ? 15.106 -22.496 -46.507 0.00 0 G -ATOM 19531 C CE1 . PHE G . 54 ? 12.543 -23.347 -45.984 0.00 0 G -ATOM 19532 C CE2 . PHE G . 54 ? 14.583 -22.362 -45.239 0.00 0 G -ATOM 19533 C CZ . PHE G . 54 ? 13.303 -22.788 -44.975 0.00 0 G -ATOM 19534 N N . ARG G . 55 ? 17.074 -25.643 -47.556 0.00 0 G -ATOM 19535 C CA . ARG G . 55 ? 18.425 -26.019 -47.087 0.00 0 G -ATOM 19536 C C . ARG G . 55 ? 18.489 -27.515 -46.824 0.00 0 G -ATOM 19537 O O . ARG G . 55 ? 18.172 -27.990 -45.725 -0.40 0 G -ATOM 19538 C CB . ARG G . 55 ? 18.890 -25.196 -45.880 0.00 0 G -ATOM 19539 C CG . ARG G . 55 ? 19.652 -23.928 -46.236 0.00 0 G -ATOM 19540 C CD . ARG G . 55 ? 19.654 -22.930 -45.082 0.00 0 G -ATOM 19541 N NE . ARG G . 55 ? 18.304 -22.475 -44.720 0.00 0 G -ATOM 19542 C CZ . ARG G . 55 ? 17.970 -21.981 -43.531 0.00 0 G -ATOM 19543 N NH1 . ARG G . 55 ? 18.871 -21.873 -42.569 0.00 0 G -ATOM 19544 N NH2 . ARG G . 55 ? 16.733 -21.607 -43.292 0.00 0 G -ATOM 19545 N N . MET G . 56 ? 18.877 -28.244 -47.870 0.00 0 G -ATOM 19546 C CA . MET G . 56 ? 18.783 -29.703 -47.927 0.00 0 G -ATOM 19547 C C . MET G . 56 ? 17.395 -30.308 -47.629 0.00 0 G -ATOM 19548 O O . MET G . 56 ? 16.948 -31.213 -48.349 0.00 0 G -ATOM 19549 C CB . MET G . 56 ? 19.847 -30.360 -47.049 0.00 0 G -ATOM 19550 C CG . MET G . 56 ? 20.418 -31.626 -47.658 0.00 0 G -ATOM 19551 S SD . MET G . 56 ? 20.723 -32.937 -46.465 0.00 0 G -ATOM 19552 C CE . MET G . 56 ? 21.986 -32.247 -45.406 0.00 0 G -ATOM 19553 N N . SER G . 57 ? 16.718 -29.809 -46.592 0.00 0 G -ATOM 19554 C CA . SER G . 57 ? 15.542 -30.486 -46.036 0.00 0 G -ATOM 19555 C C . SER G . 57 ? 14.281 -29.630 -45.890 0.00 0 G -ATOM 19556 O O . SER G . 57 ? 13.184 -30.163 -45.700 0.00 0 G -ATOM 19557 C CB . SER G . 57 ? 15.895 -31.070 -44.669 0.00 0 G -ATOM 19558 O OG . SER G . 57 ? 16.213 -30.032 -43.758 0.00 0 G -ATOM 19559 N N . ASN G . 58 ? 14.434 -28.315 -45.982 0.00 0 G -ATOM 19560 C CA . ASN G . 58 ? 13.376 -27.393 -45.579 0.00 0 G -ATOM 19561 C C . ASN G . 58 ? 12.419 -26.992 -46.715 0.00 0 G -ATOM 19562 O O . ASN G . 58 ? 12.861 -26.691 -47.817 0.00 0 G -ATOM 19563 C CB . ASN G . 58 ? 14.016 -26.171 -44.916 0.00 0 G -ATOM 19564 C CG . ASN G . 58 ? 14.740 -26.519 -43.625 0.00 0 G -ATOM 19565 O OD1 . ASN G . 58 ? 14.110 -26.833 -42.618 -3.62 0 G -ATOM 19566 N ND2 . ASN G . 58 ? 16.065 -26.459 -43.645 -1.51 0 G -ATOM 19567 N N . LEU G . 59 ? 11.115 -26.984 -46.445 0.00 0 G -ATOM 19568 C CA . LEU G . 59 ? 10.104 -26.738 -47.492 0.00 0 G -ATOM 19569 C C . LEU G . 59 ? 9.727 -25.267 -47.690 0.00 0 G -ATOM 19570 O O . LEU G . 59 ? 9.635 -24.507 -46.737 0.00 0 G -ATOM 19571 C CB . LEU G . 59 ? 8.827 -27.532 -47.200 0.00 0 G -ATOM 19572 C CG . LEU G . 59 ? 8.793 -29.057 -47.343 0.00 0 G -ATOM 19573 C CD1 . LEU G . 59 ? 9.564 -29.761 -46.227 0.00 0 G -ATOM 19574 C CD2 . LEU G . 59 ? 7.340 -29.520 -47.376 0.00 0 G -ATOM 19575 N N . ALA G . 60 ? 9.484 -24.875 -48.934 0.00 0 G -ATOM 19576 C CA . ALA G . 60 ? 9.089 -23.498 -49.238 0.00 0 G -ATOM 19577 C C . ALA G . 60 ? 7.615 -23.352 -48.962 0.00 0 G -ATOM 19578 O O . ALA G . 60 ? 6.898 -24.340 -48.962 -1.07 0 G -ATOM 19579 C CB . ALA G . 60 ? 9.394 -23.151 -50.688 0.00 0 G -ATOM 19580 N N . SER G . 61 ? 7.159 -22.128 -48.718 0.00 0 G -ATOM 19581 C CA . SER G . 61 ? 5.742 -21.906 -48.435 0.00 0 G -ATOM 19582 C C . SER G . 61 ? 4.914 -22.317 -49.638 0.00 0 G -ATOM 19583 O O . SER G . 61 ? 5.315 -22.092 -50.779 0.00 0 G -ATOM 19584 C CB . SER G . 61 ? 5.460 -20.453 -48.056 0.00 0 G -ATOM 19585 O OG . SER G . 61 ? 6.269 -19.573 -48.803 -6.83 0 G -ATOM 19586 N N . GLY G . 62 ? 3.781 -22.960 -49.376 0.00 0 G -ATOM 19587 C CA . GLY G . 62 ? 2.894 -23.413 -50.443 0.00 0 G -ATOM 19588 C C . GLY G . 62 ? 3.258 -24.768 -51.014 0.00 0 G -ATOM 19589 O O . GLY G . 62 ? 2.449 -25.379 -51.701 0.00 0 G -ATOM 19590 N N . VAL G . 63 ? 4.473 -25.235 -50.733 0.00 0 G -ATOM 19591 C CA . VAL G . 63 ? 4.926 -26.560 -51.165 0.00 0 G -ATOM 19592 C C . VAL G . 63 ? 4.367 -27.640 -50.224 0.00 0 G -ATOM 19593 O O . VAL G . 63 ? 4.771 -27.735 -49.057 -5.76 0 G -ATOM 19594 C CB . VAL G . 63 ? 6.471 -26.643 -51.243 0.00 0 G -ATOM 19595 C CG1 . VAL G . 63 ? 6.926 -28.054 -51.584 0.00 0 G -ATOM 19596 C CG2 . VAL G . 63 ? 7.020 -25.647 -52.257 0.00 0 G -ATOM 19597 N N . PRO G . 64 ? 3.436 -28.462 -50.736 0.00 0 G -ATOM 19598 C CA . PRO G . 64 ? 2.705 -29.427 -49.914 0.00 0 G -ATOM 19599 C C . PRO G . 64 ? 3.617 -30.482 -49.301 0.00 0 G -ATOM 19600 O O . PRO G . 64 ? 4.630 -30.834 -49.899 0.00 0 G -ATOM 19601 C CB . PRO G . 64 ? 1.732 -30.078 -50.913 0.00 0 G -ATOM 19602 C CG . PRO G . 64 ? 1.685 -29.155 -52.091 0.00 0 G -ATOM 19603 C CD . PRO G . 64 ? 3.055 -28.556 -52.157 0.00 0 G -ATOM 19604 N N . ASP G . 65 ? 3.226 -30.985 -48.128 0.00 0 G -ATOM 19605 C CA . ASP G . 65 ? 4.000 -31.952 -47.324 0.00 0 G -ATOM 19606 C C . ASP G . 65 ? 4.428 -33.239 -48.028 0.00 0 G -ATOM 19607 O O . ASP G . 65 ? 5.166 -34.044 -47.447 -4.43 0 G -ATOM 19608 C CB . ASP G . 65 ? 3.225 -32.320 -46.055 0.00 0 G -ATOM 19609 C CG . ASP G . 65 ? 3.532 -31.394 -44.895 0.00 0 G -ATOM 19610 O OD1 . ASP G . 65 ? 4.711 -31.002 -44.730 -2.28 0 G -ATOM 19611 O OD2 . ASP G . 65 ? 2.593 -31.063 -44.138 -0.95 0 G -ATOM 19612 N N . ARG G . 66 ? 3.964 -33.428 -49.263 0.00 0 G -ATOM 19613 C CA . ARG G . 66 ? 4.303 -34.598 -50.071 0.00 0 G -ATOM 19614 C C . ARG G . 66 ? 5.774 -34.596 -50.487 0.00 0 G -ATOM 19615 O O . ARG G . 66 ? 6.343 -35.650 -50.801 0.00 0 G -ATOM 19616 C CB . ARG G . 66 ? 3.414 -34.663 -51.312 0.00 0 G -ATOM 19617 C CG . ARG G . 66 ? 1.922 -34.740 -51.015 0.00 0 G -ATOM 19618 C CD . ARG G . 66 ? 1.096 -35.056 -52.255 0.00 0 G -ATOM 19619 N NE . ARG G . 66 ? 1.033 -33.923 -53.177 -4.37 0 G -ATOM 19620 C CZ . ARG G . 66 ? 1.743 -33.817 -54.299 0.00 0 G -ATOM 19621 N NH1 . ARG G . 66 ? 2.580 -34.783 -54.663 0.00 0 G -ATOM 19622 N NH2 . ARG G . 66 ? 1.609 -32.741 -55.063 -1.09 0 G -ATOM 19623 N N . PHE G . 67 ? 6.376 -33.406 -50.485 0.00 0 G -ATOM 19624 C CA . PHE G . 67 ? 7.776 -33.218 -50.860 0.00 0 G -ATOM 19625 C C . PHE G . 67 ? 8.650 -33.222 -49.618 0.00 0 G -ATOM 19626 O O . PHE G . 67 ? 8.457 -32.409 -48.712 -1.07 0 G -ATOM 19627 C CB . PHE G . 67 ? 7.955 -31.906 -51.635 0.00 0 G -ATOM 19628 C CG . PHE G . 67 ? 7.175 -31.848 -52.927 0.00 0 G -ATOM 19629 C CD1 . PHE G . 67 ? 7.790 -32.145 -54.141 0.00 0 G -ATOM 19630 C CD2 . PHE G . 67 ? 5.822 -31.499 -52.933 0.00 0 G -ATOM 19631 C CE1 . PHE G . 67 ? 7.074 -32.096 -55.331 0.00 0 G -ATOM 19632 C CE2 . PHE G . 67 ? 5.104 -31.451 -54.120 0.00 0 G -ATOM 19633 C CZ . PHE G . 67 ? 5.731 -31.749 -55.320 0.00 0 G -ATOM 19634 N N . SER G . 68 ? 9.600 -34.149 -49.568 0.00 0 G -ATOM 19635 C CA . SER G . 68 ? 10.572 -34.191 -48.477 0.00 0 G -ATOM 19636 C C . SER G . 68 ? 12.013 -34.141 -49.020 0.00 0 G -ATOM 19637 O O . SER G . 68 ? 12.262 -34.529 -50.160 0.00 0 G -ATOM 19638 C CB . SER G . 68 ? 10.338 -35.426 -47.594 0.00 0 G -ATOM 19639 O OG . SER G . 68 ? 10.703 -36.627 -48.255 -1.62 0 G -ATOM 19640 N N . GLY G . 69 ? 12.949 -33.659 -48.204 0.00 0 G -ATOM 19641 C CA . GLY G . 69 ? 14.341 -33.532 -48.620 0.00 0 G -ATOM 19642 C C . GLY G . 69 ? 15.344 -33.995 -47.585 0.00 0 G -ATOM 19643 O O . GLY G . 69 ? 15.184 -33.743 -46.398 -0.54 0 G -ATOM 19644 N N . SER G . 70 ? 16.394 -34.665 -48.045 0.00 0 G -ATOM 19645 C CA . SER G . 70 ? 17.395 -35.249 -47.164 0.00 0 G -ATOM 19646 C C . SER G . 70 ? 18.657 -35.567 -47.946 0.00 0 G -ATOM 19647 O O . SER G . 70 ? 18.656 -35.521 -49.180 0.00 0 G -ATOM 19648 C CB . SER G . 70 ? 16.858 -36.538 -46.550 0.00 0 G -ATOM 19649 O OG . SER G . 70 ? 16.478 -37.440 -47.575 -3.21 0 G -ATOM 19650 N N . GLY G . 71 ? 19.723 -35.906 -47.223 -1.09 0 G -ATOM 19651 C CA . GLY G . 71 ? 20.995 -36.283 -47.830 0.00 0 G -ATOM 19652 C C . GLY G . 71 ? 22.192 -36.151 -46.904 0.00 0 G -ATOM 19653 O O . GLY G . 71 ? 22.088 -35.616 -45.797 0.00 0 G -ATOM 19654 N N . SER G . 72 ? 23.341 -36.637 -47.367 -2.19 0 G -ATOM 19655 C CA . SER G . 72 ? 24.588 -36.548 -46.613 0.00 0 G -ATOM 19656 C C . SER G . 72 ? 25.219 -35.181 -46.835 0.00 0 G -ATOM 19657 O O . SER G . 72 ? 24.528 -34.171 -46.975 0.00 0 G -ATOM 19658 C CB . SER G . 72 ? 25.577 -37.626 -47.069 0.00 0 G -ATOM 19659 O OG . SER G . 72 ? 24.995 -38.529 -47.992 0.00 0 G -ATOM 19660 N N . GLY G . 73 ? 26.545 -35.165 -46.868 0.00 0 G -ATOM 19661 C CA . GLY G . 73 ? 27.295 -33.973 -47.217 0.00 0 G -ATOM 19662 C C . GLY G . 73 ? 27.393 -33.834 -48.719 0.00 0 G -ATOM 19663 O O . GLY G . 73 ? 27.626 -32.737 -49.225 0.00 0 G -ATOM 19664 N N . THR G . 74 ? 27.199 -34.948 -49.426 0.00 0 G -ATOM 19665 C CA . THR G . 74 ? 27.434 -35.013 -50.869 0.00 0 G -ATOM 19666 C C . THR G . 74 ? 26.388 -35.800 -51.654 0.00 0 G -ATOM 19667 O O . THR G . 74 ? 26.440 -35.830 -52.884 -1.07 0 G -ATOM 19668 C CB . THR G . 74 ? 28.842 -35.562 -51.216 0.00 0 G -ATOM 19669 O OG1 . THR G . 74 ? 29.217 -36.604 -50.303 0.00 0 G -ATOM 19670 C CG2 . THR G . 74 ? 29.885 -34.467 -51.158 0.00 0 G -ATOM 19671 N N . ALA G . 75 ? 25.448 -36.439 -50.965 0.00 0 G -ATOM 19672 C CA . ALA G . 75 ? 24.418 -37.210 -51.658 0.00 0 G -ATOM 19673 C C . ALA G . 75 ? 23.015 -36.841 -51.186 0.00 0 G -ATOM 19674 O O . ALA G . 75 ? 22.628 -37.129 -50.056 -4.29 0 G -ATOM 19675 C CB . ALA G . 75 ? 24.668 -38.700 -51.506 0.00 0 G -ATOM 19676 N N . PHE G . 76 ? 22.249 -36.215 -52.070 0.00 0 G -ATOM 19677 C CA . PHE G . 76 ? 20.963 -35.659 -51.690 0.00 0 G -ATOM 19678 C C . PHE G . 76 ? 19.873 -36.253 -52.527 0.00 0 G -ATOM 19679 O O . PHE G . 76 ? 19.987 -36.312 -53.749 0.00 0 G -ATOM 19680 C CB . PHE G . 76 ? 20.967 -34.150 -51.889 0.00 0 G -ATOM 19681 C CG . PHE G . 76 ? 22.303 -33.531 -51.676 0.00 0 G -ATOM 19682 C CD1 . PHE G . 76 ? 22.772 -33.300 -50.393 0.00 0 G -ATOM 19683 C CD2 . PHE G . 76 ? 23.111 -33.218 -52.754 0.00 0 G -ATOM 19684 C CE1 . PHE G . 76 ? 24.023 -32.745 -50.187 0.00 0 G -ATOM 19685 C CE2 . PHE G . 76 ? 24.362 -32.660 -52.558 0.00 0 G -ATOM 19686 C CZ . PHE G . 76 ? 24.822 -32.424 -51.270 0.00 0 G -ATOM 19687 N N . THR G . 77 ? 18.812 -36.695 -51.873 0.00 0 G -ATOM 19688 C CA . THR G . 77 ? 17.651 -37.161 -52.606 0.00 0 G -ATOM 19689 C C . THR G . 77 ? 16.417 -36.365 -52.182 0.00 0 G -ATOM 19690 O O . THR G . 77 ? 16.274 -35.997 -51.012 0.00 0 G -ATOM 19691 C CB . THR G . 77 ? 17.420 -38.693 -52.474 0.00 0 G -ATOM 19692 O OG1 . THR G . 77 ? 16.930 -39.003 -51.167 0.00 0 G -ATOM 19693 C CG2 . THR G . 77 ? 18.715 -39.507 -52.757 0.00 0 G -ATOM 19694 N N . LEU G . 78 ? 15.560 -36.073 -53.156 0.00 0 G -ATOM 19695 C CA . LEU G . 78 ? 14.244 -35.499 -52.916 0.00 0 G -ATOM 19696 C C . LEU G . 78 ? 13.202 -36.579 -53.183 0.00 0 G -ATOM 19697 O O . LEU G . 78 ? 13.193 -37.204 -54.248 0.00 0 G -ATOM 19698 C CB . LEU G . 78 ? 14.017 -34.274 -53.817 0.00 0 G -ATOM 19699 C CG . LEU G . 78 ? 12.646 -33.992 -54.455 0.00 0 G -ATOM 19700 C CD1 . LEU G . 78 ? 11.692 -33.307 -53.491 0.00 0 G -ATOM 19701 C CD2 . LEU G . 78 ? 12.794 -33.150 -55.710 0.00 0 G -ATOM 19702 N N . ARG G . 79 ? 12.337 -36.812 -52.201 0.00 0 G -ATOM 19703 C CA . ARG G . 79 ? 11.236 -37.758 -52.357 0.00 0 G -ATOM 19704 C C . ARG G . 79 ? 9.934 -36.997 -52.507 0.00 0 G -ATOM 19705 O O . ARG G . 79 ? 9.766 -35.918 -51.944 0.00 0 G -ATOM 19706 C CB . ARG G . 79 ? 11.162 -38.722 -51.170 0.00 0 G -ATOM 19707 C CG . ARG G . 79 ? 12.442 -39.508 -50.950 0.00 0 G -ATOM 19708 C CD . ARG G . 79 ? 12.845 -39.483 -49.482 0.00 0 G -ATOM 19709 N NE . ARG G . 79 ? 14.298 -39.570 -49.284 0.00 0 G -ATOM 19710 C CZ . ARG G . 79 ? 15.001 -40.705 -49.263 0.00 0 G -ATOM 19711 N NH1 . ARG G . 79 ? 14.404 -41.880 -49.447 0.00 0 G -ATOM 19712 N NH2 . ARG G . 79 ? 16.313 -40.668 -49.064 0.00 0 G -ATOM 19713 N N . ILE G . 80 ? 9.035 -37.564 -53.299 0.00 0 G -ATOM 19714 C CA . ILE G . 80 ? 7.679 -37.060 -53.468 0.00 0 G -ATOM 19715 C C . ILE G . 80 ? 6.776 -38.226 -53.093 0.00 0 G -ATOM 19716 O O . ILE G . 80 ? 7.041 -39.360 -53.496 0.00 0 G -ATOM 19717 C CB . ILE G . 80 ? 7.424 -36.612 -54.925 0.00 0 G -ATOM 19718 C CG1 . ILE G . 80 ? 8.521 -35.643 -55.380 0.00 0 G -ATOM 19719 C CG2 . ILE G . 80 ? 6.052 -35.960 -55.069 0.00 0 G -ATOM 19720 C CD1 . ILE G . 80 ? 8.623 -35.459 -56.876 0.00 0 G -ATOM 19721 N N . SER G . 81 ? 5.725 -37.960 -52.319 0.00 0 G -ATOM 19722 C CA . SER G . 81 ? 4.890 -39.039 -51.758 0.00 0 G -ATOM 19723 C C . SER G . 81 ? 3.826 -39.615 -52.699 0.00 0 G -ATOM 19724 O O . SER G . 81 ? 3.723 -40.836 -52.845 -1.21 0 G -ATOM 19725 C CB . SER G . 81 ? 4.248 -38.599 -50.438 0.00 0 G -ATOM 19726 O OG . SER G . 81 ? 5.151 -38.768 -49.361 -5.09 0 G -ATOM 19727 N N . ARG G . 82 ? 3.030 -38.746 -53.317 0.00 0 G -ATOM 19728 C CA . ARG G . 82 ? 1.902 -39.196 -54.138 0.00 0 G -ATOM 19729 C C . ARG G . 82 ? 1.830 -38.403 -55.436 0.00 0 G -ATOM 19730 O O . ARG G . 82 ? 1.028 -37.473 -55.572 -1.07 0 G -ATOM 19731 C CB . ARG G . 82 ? 0.579 -39.118 -53.354 0.00 0 G -ATOM 19732 C CG . ARG G . 82 ? 0.562 -39.967 -52.089 0.00 0 G -ATOM 19733 C CD . ARG G . 82 ? -0.612 -39.655 -51.175 0.00 0 G -ATOM 19734 N NE . ARG G . 82 ? -0.265 -39.887 -49.771 -4.37 0 G -ATOM 19735 C CZ . ARG G . 82 ? -1.077 -40.429 -48.865 0.00 0 G -ATOM 19736 N NH1 . ARG G . 82 ? -2.299 -40.825 -49.204 0.00 0 G -ATOM 19737 N NH2 . ARG G . 82 ? -0.661 -40.590 -47.614 0.00 0 G -ATOM 19738 N N . VAL G . 83 ? 2.677 -38.800 -56.385 0.00 0 G -ATOM 19739 C CA . VAL G . 83 ? 2.912 -38.056 -57.623 0.00 0 G -ATOM 19740 C C . VAL G . 83 ? 1.618 -37.742 -58.371 0.00 0 G -ATOM 19741 O O . VAL G . 83 ? 0.858 -38.645 -58.729 -1.07 0 G -ATOM 19742 C CB . VAL G . 83 ? 3.936 -38.787 -58.530 0.00 0 G -ATOM 19743 C CG1 . VAL G . 83 ? 3.962 -38.206 -59.940 0.00 0 G -ATOM 19744 C CG2 . VAL G . 83 ? 5.325 -38.727 -57.914 0.00 0 G -ATOM 19745 N N . GLU G . 84 ? 1.371 -36.454 -58.579 0.00 0 G -ATOM 19746 C CA . GLU G . 84 ? 0.196 -36.006 -59.317 0.00 0 G -ATOM 19747 C C . GLU G . 84 ? 0.607 -35.422 -60.655 0.00 0 G -ATOM 19748 O O . GLU G . 84 ? 1.797 -35.227 -60.918 0.00 0 G -ATOM 19749 C CB . GLU G . 84 ? -0.572 -34.948 -58.525 0.00 0 G -ATOM 19750 C CG . GLU G . 84 ? -1.212 -35.467 -57.256 0.00 0 G -ATOM 19751 C CD . GLU G . 84 ? -1.190 -34.439 -56.146 0.00 0 G -ATOM 19752 O OE1 . GLU G . 84 ? -1.172 -34.841 -54.963 -4.29 0 G -ATOM 19753 O OE2 . GLU G . 84 ? -1.177 -33.229 -56.456 0.00 0 G -ATOM 19754 N N . ALA G . 85 ? -0.391 -35.133 -61.489 -0.84 0 G -ATOM 19755 C CA . ALA G . 85 ? -0.180 -34.466 -62.766 0.00 0 G -ATOM 19756 C C . ALA G . 85 ? 0.454 -33.085 -62.569 0.00 0 G -ATOM 19757 O O . ALA G . 85 ? 1.156 -32.584 -63.451 -4.69 0 G -ATOM 19758 C CB . ALA G . 85 ? -1.498 -34.353 -63.522 0.00 0 G -ATOM 19759 N N . ALA G . 86 ? 0.206 -32.489 -61.402 -1.09 0 G -ATOM 19760 C CA . ALA G . 86 ? 0.717 -31.165 -61.068 0.00 0 G -ATOM 19761 C C . ALA G . 86 ? 2.216 -31.191 -60.796 0.00 0 G -ATOM 19762 O O . ALA G . 86 ? 2.899 -30.175 -60.955 -1.07 0 G -ATOM 19763 C CB . ALA G . 86 ? -0.030 -30.605 -59.870 0.00 0 G -ATOM 19764 N N . ASP G . 87 ? 2.723 -32.357 -60.405 0.00 0 G -ATOM 19765 C CA . ASP G . 87 ? 4.143 -32.528 -60.099 0.00 0 G -ATOM 19766 C C . ASP G . 87 ? 4.985 -32.948 -61.301 0.00 0 G -ATOM 19767 O O . ASP G . 87 ? 6.180 -33.210 -61.153 0.00 0 G -ATOM 19768 C CB . ASP G . 87 ? 4.318 -33.550 -58.981 0.00 0 G -ATOM 19769 C CG . ASP G . 87 ? 3.304 -33.378 -57.880 0.00 0 G -ATOM 19770 O OD1 . ASP G . 87 ? 3.163 -32.242 -57.370 -2.14 0 G -ATOM 19771 O OD2 . ASP G . 87 ? 2.648 -34.383 -57.530 0.00 0 G -ATOM 19772 N N . VAL G . 88 ? 4.364 -33.019 -62.479 0.00 0 G -ATOM 19773 C CA . VAL G . 88 ? 5.084 -33.288 -63.728 0.00 0 G -ATOM 19774 C C . VAL G . 88 ? 5.941 -32.073 -64.076 0.00 0 G -ATOM 19775 O O . VAL G . 88 ? 5.445 -30.943 -64.068 -2.14 0 G -ATOM 19776 C CB . VAL G . 88 ? 4.118 -33.599 -64.895 0.00 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 19778 C CG2 . VAL G . 88 ? 3.232 -34.785 -64.555 0.00 0 G -ATOM 19779 N N . GLY G . 89 ? 7.226 -32.313 -64.349 0.00 0 G -ATOM 19780 C CA . GLY G . 89 ? 8.150 -31.262 -64.779 0.00 0 G -ATOM 19781 C C . GLY G . 89 ? 9.621 -31.635 -64.674 0.00 0 G -ATOM 19782 O O . GLY G . 89 ? 9.969 -32.818 -64.612 0.00 0 G -ATOM 19783 N N . ILE G . 90 ? 10.488 -30.622 -64.666 0.00 0 G -ATOM 19784 C CA . ILE G . 90 ? 11.927 -30.835 -64.504 0.00 0 G -ATOM 19785 C C . ILE G . 90 ? 12.354 -30.421 -63.088 0.00 0 G -ATOM 19786 O O . ILE G . 90 ? 12.007 -29.336 -62.616 0.00 0 G -ATOM 19787 C CB . ILE G . 90 ? 12.768 -30.088 -65.573 0.00 0 G -ATOM 19788 C CG1 . ILE G . 90 ? 12.165 -30.250 -66.979 0.00 0 G -ATOM 19789 C CG2 . ILE G . 90 ? 14.213 -30.579 -65.558 0.00 0 G -ATOM 19790 C CD1 . ILE G . 90 ? 12.804 -29.380 -68.047 0.00 0 G -ATOM 19791 N N . TYR G . 91 ? 13.090 -31.300 -62.415 0.00 0 G -ATOM 19792 C CA . TYR G . 91 ? 13.536 -31.050 -61.047 0.00 0 G -ATOM 19793 C C . TYR G . 91 ? 15.028 -30.791 -61.023 0.00 0 G -ATOM 19794 O O . TYR G . 91 ? 15.839 -31.669 -61.356 0.00 0 G -ATOM 19795 C CB . TYR G . 91 ? 13.168 -32.214 -60.107 0.00 0 G -ATOM 19796 C CG . TYR G . 91 ? 11.687 -32.315 -59.835 0.00 0 G -ATOM 19797 C CD1 . TYR G . 91 ? 10.824 -32.908 -60.763 0.00 0 G -ATOM 19798 C CD2 . TYR G . 91 ? 11.141 -31.802 -58.670 0.00 0 G -ATOM 19799 C CE1 . TYR G . 91 ? 9.461 -32.991 -60.529 0.00 0 G -ATOM 19800 C CE2 . TYR G . 91 ? 9.778 -31.882 -58.429 0.00 0 G -ATOM 19801 C CZ . TYR G . 91 ? 8.943 -32.476 -59.359 0.00 0 G -ATOM 19802 O OH . TYR G . 91 ? 7.590 -32.551 -59.116 0.00 0 G -ATOM 19803 N N . PHE G . 92 ? 15.375 -29.570 -60.631 0.00 0 G -ATOM 19804 C CA . PHE G . 92 ? 16.755 -29.130 -60.583 0.00 0 G -ATOM 19805 C C . PHE G . 92 ? 17.211 -29.056 -59.150 0.00 0 G -ATOM 19806 O O . PHE G . 92 ? 16.453 -28.625 -58.275 0.00 0 G -ATOM 19807 C CB . PHE G . 92 ? 16.889 -27.730 -61.193 0.00 0 G -ATOM 19808 C CG . PHE G . 92 ? 16.733 -27.685 -62.688 0.00 0 G -ATOM 19809 C CD1 . PHE G . 92 ? 17.777 -28.063 -63.522 0.00 0 G -ATOM 19810 C CD2 . PHE G . 92 ? 15.551 -27.230 -63.259 0.00 0 G -ATOM 19811 C CE1 . PHE G . 92 ? 17.643 -27.998 -64.896 0.00 0 G -ATOM 19812 C CE2 . PHE G . 92 ? 15.407 -27.166 -64.640 0.00 0 G -ATOM 19813 C CZ . PHE G . 92 ? 16.457 -27.552 -65.458 0.00 0 G -ATOM 19814 N N . CYS G . 93 ? 18.446 -29.474 -58.908 0.00 0 G -ATOM 19815 C CA . CYS G . 93 ? 19.115 -29.118 -57.664 0.00 0 G -ATOM 19816 C C . CYS G . 93 ? 19.990 -27.904 -57.948 0.00 0 G -ATOM 19817 O O . CYS G . 93 ? 20.110 -27.490 -59.104 0.00 0 G -ATOM 19818 C CB . CYS G . 93 ? 19.917 -30.289 -57.075 0.00 0 G -ATOM 19819 S SG . CYS G . 93 ? 20.997 -31.176 -58.224 0.00 0 G -ATOM 19820 N N . LEU G . 94 ? 20.563 -27.324 -56.892 0.00 0 G -ATOM 19821 C CA . LEU G . 94 ? 21.462 -26.171 -56.988 0.00 0 G -ATOM 19822 C C . LEU G . 94 ? 22.321 -26.126 -55.739 0.00 0 G -ATOM 19823 O O . LEU G . 94 ? 21.852 -26.481 -54.665 0.00 0 G -ATOM 19824 C CB . LEU G . 94 ? 20.652 -24.875 -57.114 0.00 0 G -ATOM 19825 C CG . LEU G . 94 ? 21.274 -23.465 -57.179 0.00 0 G -ATOM 19826 C CD1 . LEU G . 94 ? 21.715 -22.961 -55.809 0.00 0 G -ATOM 19827 C CD2 . LEU G . 94 ? 22.401 -23.357 -58.193 0.00 0 G -ATOM 19828 N N . GLN G . 95 ? 23.574 -25.704 -55.867 0.00 0 G -ATOM 19829 C CA . GLN G . 95 ? 24.428 -25.549 -54.690 0.00 0 G -ATOM 19830 C C . GLN G . 95 ? 24.617 -24.078 -54.395 0.00 0 G -ATOM 19831 O O . GLN G . 95 ? 25.117 -23.330 -55.237 0.00 0 G -ATOM 19832 C CB . GLN G . 95 ? 25.771 -26.285 -54.837 0.00 0 G -ATOM 19833 C CG . GLN G . 95 ? 26.638 -25.855 -56.016 0.00 0 G -ATOM 19834 C CD . GLN G . 95 ? 27.509 -24.648 -55.713 0.00 0 G -ATOM 19835 O OE1 . GLN G . 95 ? 27.788 -24.337 -54.553 0.00 0 G -ATOM 19836 N NE2 . GLN G . 95 ? 27.933 -23.956 -56.758 0.00 0 G -ATOM 19837 N N . HIS G . 96 ? 24.186 -23.651 -53.214 0.00 0 G -ATOM 19838 C CA . HIS G . 96 ? 24.246 -22.233 -52.872 0.00 0 G -ATOM 19839 C C . HIS G . 96 ? 25.374 -21.947 -51.932 0.00 0 G -ATOM 19840 O O . HIS G . 96 ? 25.243 -21.112 -51.042 0.00 0 G -ATOM 19841 C CB . HIS G . 96 ? 22.902 -21.753 -52.317 0.00 0 G -ATOM 19842 C CG . HIS G . 96 ? 22.795 -20.251 -52.174 0.00 0 G -ATOM 19843 N ND1 . HIS G . 96 ? 22.696 -19.644 -50.978 0.00 0 G -ATOM 19844 C CD2 . HIS G . 96 ? 22.792 -19.236 -53.131 0.00 0 G -ATOM 19845 C CE1 . HIS G . 96 ? 22.628 -18.307 -51.159 0.00 0 G -ATOM 19846 N NE2 . HIS G . 96 ? 22.686 -18.062 -52.476 0.00 0 G -ATOM 19847 N N . LEU G . 97 ? 26.501 -22.631 -52.135 0.00 0 G -ATOM 19848 C CA . LEU G . 97 ? 27.643 -22.510 -51.234 0.00 0 G -ATOM 19849 C C . LEU G . 97 ? 28.832 -21.782 -51.841 0.00 0 G -ATOM 19850 O O . LEU G . 97 ? 29.443 -20.934 -51.178 0.00 0 G -ATOM 19851 C CB . LEU G . 97 ? 28.091 -23.881 -50.698 0.00 0 G -ATOM 19852 C CG . LEU G . 97 ? 28.919 -23.826 -49.400 0.00 0 G -ATOM 19853 C CD1 . LEU G . 97 ? 28.579 -24.986 -48.480 0.00 0 G -ATOM 19854 C CD2 . LEU G . 97 ? 30.422 -23.757 -49.640 0.00 0 G -ATOM 19855 N N . GLU G . 98 ? 29.177 -22.114 -53.084 0.00 0 G -ATOM 19856 C CA . GLU G . 98 ? 30.379 -21.544 -53.695 0.00 0 G -ATOM 19857 C C . GLU G . 98 ? 30.131 -20.897 -55.044 0.00 0 G -ATOM 19858 O O . GLU G . 98 ? 29.344 -21.411 -55.836 0.00 0 G -ATOM 19859 C CB . GLU G . 98 ? 31.451 -22.612 -53.836 0.00 0 G -ATOM 19860 C CG . GLU G . 98 ? 32.328 -22.786 -52.613 0.00 0 G -ATOM 19861 C CD . GLU G . 98 ? 33.372 -23.865 -52.817 0.00 0 G -ATOM 19862 O OE1 . GLU G . 98 ? 33.668 -24.201 -53.988 -1.21 0 G -ATOM 19863 O OE2 . GLU G . 98 ? 33.896 -24.379 -51.807 -1.48 0 G -ATOM 19864 N N . TYR G . 99 ? 30.809 -19.770 -55.290 -2.61 0 G -ATOM 19865 C CA . TYR G . 99 ? 30.774 -19.102 -56.596 0.00 0 G -ATOM 19866 C C . TYR G . 99 ? 31.650 -19.868 -57.580 0.00 0 G -ATOM 19867 O O . TYR G . 99 ? 32.822 -20.131 -57.288 0.00 0 G -ATOM 19868 C CB . TYR G . 99 ? 31.282 -17.657 -56.518 0.00 0 G -ATOM 19869 C CG . TYR G . 99 ? 30.460 -16.704 -55.689 0.00 0 G -ATOM 19870 C CD1 . TYR G . 99 ? 29.079 -16.593 -55.866 0.00 0 G -ATOM 19871 C CD2 . TYR G . 99 ? 31.075 -15.871 -54.747 0.00 0 G -ATOM 19872 C CE1 . TYR G . 99 ? 28.331 -15.702 -55.109 0.00 0 G -ATOM 19873 C CE2 . TYR G . 99 ? 30.337 -14.973 -53.986 0.00 0 G -ATOM 19874 C CZ . TYR G . 99 ? 28.968 -14.897 -54.170 0.00 0 G -ATOM 19875 O OH . TYR G . 99 ? 28.232 -14.019 -53.411 0.00 0 G -ATOM 19876 N N . PRO G . 100 ? 31.100 -20.212 -58.755 0.00 0 G -ATOM 19877 C CA . PRO G . 100 ? 29.752 -19.875 -59.179 0.00 0 G -ATOM 19878 C C . PRO G . 100 ? 28.737 -20.936 -58.753 0.00 0 G -ATOM 19879 O O . PRO G . 100 ? 29.090 -22.110 -58.600 0.00 0 G -ATOM 19880 C CB . PRO G . 100 ? 29.878 -19.845 -60.703 0.00 0 G -ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G -ATOM 19882 C CD . PRO G . 100 ? 31.813 -20.996 -59.780 0.00 0 G -ATOM 19883 N N . PHE G . 101 ? 27.489 -20.523 -58.565 0.00 0 G -ATOM 19884 C CA . PHE G . 101 ? 26.443 -21.459 -58.173 0.00 0 G -ATOM 19885 C C . PHE G . 101 ? 26.150 -22.401 -59.319 0.00 0 G -ATOM 19886 O O . PHE G . 101 ? 26.188 -22.003 -60.476 -6.43 0 G -ATOM 19887 C CB . PHE G . 101 ? 25.184 -20.720 -57.705 0.00 0 G -ATOM 19888 C CG . PHE G . 101 ? 25.451 -19.716 -56.617 0.00 0 G -ATOM 19889 C CD1 . PHE G . 101 ? 26.321 -20.019 -55.570 0.00 0 G -ATOM 19890 C CD2 . PHE G . 101 ? 24.845 -18.468 -56.642 0.00 0 G -ATOM 19891 C CE1 . PHE G . 101 ? 26.583 -19.098 -54.572 0.00 0 G -ATOM 19892 C CE2 . PHE G . 101 ? 25.096 -17.543 -55.640 0.00 0 G -ATOM 19893 C CZ . PHE G . 101 ? 25.962 -17.862 -54.601 0.00 0 G -ATOM 19894 N N . THR G . 102 ? 25.879 -23.657 -58.989 0.00 0 G -ATOM 19895 C CA . THR G . 102 ? 25.758 -24.694 -59.994 0.00 0 G -ATOM 19896 C C . THR G . 102 ? 24.494 -25.520 -59.814 0.00 0 G -ATOM 19897 O O . THR G . 102 ? 24.235 -26.056 -58.738 0.00 0 G -ATOM 19898 C CB . THR G . 102 ? 26.988 -25.615 -59.973 0.00 0 G -ATOM 19899 O OG1 . THR G . 102 ? 28.156 -24.834 -60.223 -5.36 0 G -ATOM 19900 C CG2 . THR G . 102 ? 26.890 -26.689 -61.045 0.00 0 G -ATOM 19901 N N . PHE G . 103 ? 23.706 -25.594 -60.880 -2.19 0 G -ATOM 19902 C CA . PHE G . 103 ? 22.634 -26.565 -60.993 0.00 0 G -ATOM 19903 C C . PHE G . 103 ? 23.193 -27.830 -61.635 0.00 0 G -ATOM 19904 O O . PHE G . 103 ? 24.161 -27.782 -62.399 -0.95 0 G -ATOM 19905 C CB . PHE G . 103 ? 21.520 -26.026 -61.891 0.00 0 G -ATOM 19906 C CG . PHE G . 103 ? 20.961 -24.700 -61.456 0.00 0 G -ATOM 19907 C CD1 . PHE G . 103 ? 19.700 -24.625 -60.871 0.00 0 G -ATOM 19908 C CD2 . PHE G . 103 ? 21.679 -23.523 -61.650 0.00 0 G -ATOM 19909 C CE1 . PHE G . 103 ? 19.173 -23.407 -60.477 0.00 0 G -ATOM 19910 C CE2 . PHE G . 103 ? 21.154 -22.304 -61.259 0.00 0 G -ATOM 19911 C CZ . PHE G . 103 ? 19.898 -22.248 -60.673 0.00 0 G -ATOM 19912 N N . GLY G . 104 ? 22.585 -28.965 -61.325 0.00 0 G -ATOM 19913 C CA . GLY G . 104 ? 22.780 -30.148 -62.141 0.00 0 G -ATOM 19914 C C . GLY G . 104 ? 21.912 -30.003 -63.375 0.00 0 G -ATOM 19915 O O . GLY G . 104 ? 21.072 -29.093 -63.457 0.00 0 G -ATOM 19916 N N . ALA G . 105 ? 22.120 -30.877 -64.353 0.00 0 G -ATOM 19917 C CA . ALA G . 105 ? 21.146 -31.001 -65.416 0.00 0 G -ATOM 19918 C C . ALA G . 105 ? 19.956 -31.602 -64.698 0.00 0 G -ATOM 19919 O O . ALA G . 105 ? 20.136 -32.405 -63.778 0.00 0 G -ATOM 19920 C CB . ALA G . 105 ? 21.653 -31.924 -66.504 0.00 0 G -ATOM 19921 N N . GLY G . 106 ? 18.748 -31.200 -65.075 -3.70 0 G -ATOM 19922 C CA . GLY G . 106 ? 17.565 -31.631 -64.332 0.00 0 G -ATOM 19923 C C . GLY G . 106 ? 17.269 -33.121 -64.400 0.00 0 G -ATOM 19924 O O . GLY G . 106 ? 18.004 -33.890 -65.025 -1.07 0 G -ATOM 19925 N N . THR G . 107 ? 16.204 -33.533 -63.717 0.00 0 G -ATOM 19926 C CA . THR G . 107 ? 15.578 -34.825 -63.979 0.00 0 G -ATOM 19927 C C . THR G . 107 ? 14.132 -34.549 -64.374 0.00 0 G -ATOM 19928 O O . THR G . 107 ? 13.403 -33.852 -63.660 0.00 0 G -ATOM 19929 C CB . THR G . 107 ? 15.623 -35.807 -62.778 0.00 0 G -ATOM 19930 O OG1 . THR G . 107 ? 14.632 -35.444 -61.808 0.00 0 G -ATOM 19931 C CG2 . THR G . 107 ? 17.014 -35.865 -62.121 0.00 0 G -ATOM 19932 N N . LYS G . 108 ? 13.731 -35.081 -65.523 0.00 0 G -ATOM 19933 C CA . LYS G . 108 ? 12.375 -34.903 -66.017 0.00 0 G -ATOM 19934 C C . LYS G . 108 ? 11.481 -35.948 -65.375 0.00 0 G -ATOM 19935 O O . LYS G . 108 ? 11.779 -37.140 -65.415 0.00 0 G -ATOM 19936 C CB . LYS G . 108 ? 12.342 -35.034 -67.544 0.00 0 G -ATOM 19937 C CG . LYS G . 108 ? 11.259 -34.219 -68.235 0.00 0 G -ATOM 19938 C CD . LYS G . 108 ? 11.555 -34.105 -69.720 0.00 0 G -ATOM 19939 C CE . LYS G . 108 ? 10.531 -33.223 -70.414 0.00 0 G -ATOM 19940 N NZ . LYS G . 108 ? 10.159 -33.737 -71.763 -2.19 0 G -ATOM 19941 N N . LEU G . 109 ? 10.390 -35.501 -64.773 0.00 0 G -ATOM 19942 C CA . LEU G . 109 ? 9.446 -36.425 -64.177 0.00 0 G -ATOM 19943 C C . LEU G . 109 ? 8.154 -36.429 -64.984 0.00 0 G -ATOM 19944 O O . LEU G . 109 ? 7.482 -35.407 -65.122 0.00 0 G -ATOM 19945 C CB . LEU G . 109 ? 9.203 -36.087 -62.696 0.00 0 G -ATOM 19946 C CG . LEU G . 109 ? 8.186 -36.878 -61.862 0.00 0 G -ATOM 19947 C CD1 . LEU G . 109 ? 8.585 -36.879 -60.393 0.00 0 G -ATOM 19948 C CD2 . LEU G . 109 ? 6.775 -36.329 -62.027 0.00 0 G -ATOM 19949 N N . GLU G . 110 ? 7.826 -37.601 -65.515 0.00 0 G -ATOM 19950 C CA . GLU G . 110 ? 6.582 -37.817 -66.248 0.00 0 G -ATOM 19951 C C . GLU G . 110 ? 5.804 -39.044 -65.730 0.00 0 G -ATOM 19952 O O . GLU G . 110 ? 6.347 -39.888 -64.995 0.00 0 G -ATOM 19953 C CB . GLU G . 110 ? 6.862 -37.908 -67.755 0.00 0 G -ATOM 19954 C CG . GLU G . 110 ? 8.174 -38.592 -68.119 0.00 0 G -ATOM 19955 C CD . GLU G . 110 ? 8.824 -38.009 -69.366 0.00 0 G -ATOM 19956 O OE1 . GLU G . 110 ? 8.297 -37.020 -69.935 -3.21 0 G -ATOM 19957 O OE2 . GLU G . 110 ? 9.873 -38.546 -69.776 -2.14 0 G -ATOM 19958 N N . LEU G . 111 ? 4.532 -39.135 -66.114 0.00 0 G -ATOM 19959 C CA . LEU G . 111 ? 3.659 -40.189 -65.612 0.00 0 G -ATOM 19960 C C . LEU G . 111 ? 3.772 -41.499 -66.393 0.00 0 G -ATOM 19961 O O . LEU G . 111 ? 3.984 -41.489 -67.604 0.00 0 G -ATOM 19962 C CB . LEU G . 111 ? 2.211 -39.703 -65.590 0.00 0 G -ATOM 19963 C CG . LEU G . 111 ? 1.962 -38.364 -64.889 0.00 0 G -ATOM 19964 C CD1 . LEU G . 111 ? 0.530 -37.895 -65.140 0.00 0 G -ATOM 19965 C CD2 . LEU G . 111 ? 2.294 -38.427 -63.400 0.00 0 G -ATOM 19966 N N . LYS G . 112 ? 3.638 -42.621 -65.691 0.00 0 G -ATOM 19967 C CA . LYS G . 112 ? 3.629 -43.936 -66.326 0.00 0 G -ATOM 19968 C C . LYS G . 112 ? 2.210 -44.315 -66.740 0.00 0 G -ATOM 19969 O O . LYS G . 112 ? 1.231 -43.758 -66.231 -3.21 0 G -ATOM 19970 C CB . LYS G . 112 ? 4.227 -44.993 -65.402 0.00 0 G -ATOM 19971 C CG . LYS G . 112 ? 4.854 -46.181 -66.113 0.00 0 G -ATOM 19972 C CD . LYS G . 112 ? 5.400 -47.157 -65.087 0.00 0 G -ATOM 19973 C CE . LYS G . 112 ? 6.627 -47.871 -65.613 0.00 0 G -ATOM 19974 N NZ . LYS G . 112 ? 7.682 -47.846 -64.563 -1.01 0 G -ATOM 19975 N N . ARG G . 113 ? 2.108 -45.278 -67.652 -1.09 0 G -ATOM 19976 C CA . ARG G . 113 ? 0.880 -45.518 -68.401 0.00 0 G -ATOM 19977 C C . ARG G . 113 ? 0.964 -46.851 -69.142 0.00 0 G -ATOM 19978 O O . ARG G . 113 ? 2.026 -47.483 -69.182 -1.88 0 G -ATOM 19979 C CB . ARG G . 113 ? 0.697 -44.379 -69.409 0.00 0 G -ATOM 19980 C CG . ARG G . 113 ? -0.618 -44.367 -70.152 0.00 0 G -ATOM 19981 C CD . ARG G . 113 ? -0.402 -43.844 -71.557 0.00 0 G -ATOM 19982 N NE . ARG G . 113 ? -1.660 -43.681 -72.279 0.00 0 G -ATOM 19983 C CZ . ARG G . 113 ? -2.323 -44.672 -72.860 0.00 0 G -ATOM 19984 N NH1 . ARG G . 113 ? -1.863 -45.916 -72.798 -1.09 0 G -ATOM 19985 N NH2 . ARG G . 113 ? -3.456 -44.415 -73.499 0.00 0 G -ATOM 19986 N N . ALA G . 114 ? -0.159 -47.273 -69.723 -1.09 0 G -ATOM 19987 C CA . ALA G . 114 ? -0.208 -48.445 -70.601 0.00 0 G -ATOM 19988 C C . ALA G . 114 ? 0.528 -48.144 -71.901 0.00 0 G -ATOM 19989 O O . ALA G . 114 ? 0.343 -47.074 -72.490 0.00 0 G -ATOM 19990 C CB . ALA G . 114 ? -1.651 -48.830 -70.892 0.00 0 G -ATOM 19991 N N . ASP G . 115 ? 1.371 -49.079 -72.334 0.00 0 G -ATOM 19992 C CA . ASP G . 115 ? 2.055 -48.961 -73.619 0.00 0 G -ATOM 19993 C C . ASP G . 115 ? 0.998 -48.775 -74.704 0.00 0 G -ATOM 19994 O O . ASP G . 115 ? -0.086 -49.352 -74.623 0.00 0 G -ATOM 19995 C CB . ASP G . 115 ? 2.924 -50.197 -73.906 0.00 0 G -ATOM 19996 C CG . ASP G . 115 ? 4.140 -50.308 -72.980 0.00 0 G -ATOM 19997 O OD1 . ASP G . 115 ? 4.362 -49.419 -72.125 -5.09 0 G -ATOM 19998 O OD2 . ASP G . 115 ? 4.890 -51.300 -73.107 -4.69 0 G -ATOM 19999 N N . ALA G . 116 ? 1.300 -47.932 -75.686 0.00 0 G -ATOM 20000 C CA . ALA G . 116 ? 0.380 -47.651 -76.778 0.00 0 G -ATOM 20001 C C . ALA G . 116 ? 1.169 -47.502 -78.061 0.00 0 G -ATOM 20002 O O . ALA G . 116 ? 2.292 -46.999 -78.054 0.00 0 G -ATOM 20003 C CB . ALA G . 116 ? -0.420 -46.392 -76.500 0.00 0 G -ATOM 20004 N N . ALA G . 117 ? 0.571 -47.948 -79.160 0.00 0 G -ATOM 20005 C CA . ALA G . 117 ? 1.201 -47.916 -80.464 0.00 0 G -ATOM 20006 C C . ALA G . 117 ? 0.839 -46.642 -81.233 0.00 0 G -ATOM 20007 O O . ALA G . 117 ? -0.316 -46.200 -81.222 -2.14 0 G -ATOM 20008 C CB . ALA G . 117 ? 0.811 -49.151 -81.260 0.00 0 G -ATOM 20009 N N . PRO G . 118 ? 1.833 -46.044 -81.905 0.00 0 G -ATOM 20010 C CA . PRO G . 118 ? 1.600 -44.859 -82.716 0.00 0 G -ATOM 20011 C C . PRO G . 118 ? 0.632 -45.103 -83.851 0.00 0 G -ATOM 20012 O O . PRO G . 118 ? 0.560 -46.209 -84.374 -1.48 0 G -ATOM 20013 C CB . PRO G . 118 ? 2.982 -44.543 -83.296 0.00 0 G -ATOM 20014 C CG . PRO G . 118 ? 3.811 -45.757 -83.045 0.00 0 G -ATOM 20015 C CD . PRO G . 118 ? 3.266 -46.358 -81.796 0.00 0 G -ATOM 20016 N N . THR G . 119 ? -0.105 -44.057 -84.205 0.00 0 G -ATOM 20017 C CA . THR G . 119 ? -0.931 -44.015 -85.401 0.00 0 G -ATOM 20018 C C . THR G . 119 ? -0.187 -43.200 -86.472 0.00 0 G -ATOM 20019 O O . THR G . 119 ? -0.213 -41.957 -86.475 0.00 0 G -ATOM 20020 C CB . THR G . 119 ? -2.267 -43.338 -85.091 0.00 0 G -ATOM 20021 O OG1 . THR G . 119 ? -2.756 -43.823 -83.835 -6.43 0 G -ATOM 20022 C CG2 . THR G . 119 ? -3.283 -43.586 -86.208 0.00 0 G -ATOM 20023 N N . VAL G . 120 ? 0.475 -43.916 -87.378 -2.19 0 G -ATOM 20024 C CA . VAL G . 120 ? 1.378 -43.317 -88.344 0.00 0 G -ATOM 20025 C C . VAL G . 120 ? 0.639 -42.950 -89.626 0.00 0 G -ATOM 20026 O O . VAL G . 120 ? -0.133 -43.749 -90.147 0.00 0 G -ATOM 20027 C CB . VAL G . 120 ? 2.544 -44.270 -88.628 0.00 0 G -ATOM 20028 C CG1 . VAL G . 120 ? 3.534 -43.659 -89.606 0.00 0 G -ATOM 20029 C CG2 . VAL G . 120 ? 3.235 -44.647 -87.324 0.00 0 G -ATOM 20030 N N . SER G . 121 ? 0.869 -41.732 -90.118 0.00 0 G -ATOM 20031 C CA . SER G . 121 ? 0.231 -41.231 -91.338 0.00 0 G -ATOM 20032 C C . SER G . 121 ? 1.254 -40.442 -92.128 0.00 0 G -ATOM 20033 O O . SER G . 121 ? 2.116 -39.783 -91.537 0.00 0 G -ATOM 20034 C CB . SER G . 121 ? -0.928 -40.312 -90.990 0.00 0 G -ATOM 20035 O OG . SER G . 121 ? -1.530 -40.714 -89.778 -1.07 0 G -ATOM 20036 N N . ILE G . 122 ? 1.164 -40.512 -93.456 -0.42 0 G -ATOM 20037 C CA . ILE G . 122 ? 2.164 -39.893 -94.323 0.00 0 G -ATOM 20038 C C . ILE G . 122 ? 1.477 -39.051 -95.377 0.00 0 G -ATOM 20039 O O . ILE G . 122 ? 0.489 -39.462 -95.960 -1.07 0 G -ATOM 20040 C CB . ILE G . 122 ? 3.112 -40.937 -94.968 0.00 0 G -ATOM 20041 C CG1 . ILE G . 122 ? 4.407 -40.266 -95.447 0.00 0 G -ATOM 20042 C CG2 . ILE G . 122 ? 2.418 -41.699 -96.091 0.00 0 G -ATOM 20043 C CD1 . ILE G . 122 ? 5.494 -41.226 -95.892 0.00 0 G -ATOM 20044 N N . PHE G . 123 ? 2.004 -37.865 -95.619 0.00 0 G -ATOM 20045 C CA . PHE G . 123 ? 1.356 -36.940 -96.524 0.00 0 G -ATOM 20046 C C . PHE G . 123 ? 2.343 -36.497 -97.588 0.00 0 G -ATOM 20047 O O . PHE G . 123 ? 3.511 -36.228 -97.283 0.00 0 G -ATOM 20048 C CB . PHE G . 123 ? 0.809 -35.732 -95.757 0.00 0 G -ATOM 20049 C CG . PHE G . 123 ? -0.145 -36.095 -94.652 0.00 0 G -ATOM 20050 C CD1 . PHE G . 123 ? 0.327 -36.564 -93.425 0.00 0 G -ATOM 20051 C CD2 . PHE G . 123 ? -1.519 -35.964 -94.837 0.00 0 G -ATOM 20052 C CE1 . PHE G . 123 ? -0.554 -36.908 -92.415 0.00 0 G -ATOM 20053 C CE2 . PHE G . 123 ? -2.409 -36.297 -93.824 0.00 0 G -ATOM 20054 C CZ . PHE G . 123 ? -1.924 -36.767 -92.611 0.00 0 G -ATOM 20055 N N . PRO G . 124 ? 1.883 -36.441 -98.847 0.00 0 G -ATOM 20056 C CA . PRO G . 124 ? 2.695 -35.974 -99.958 0.00 0 G -ATOM 20057 C C . PRO G . 124 ? 2.868 -34.464 -99.950 0.00 0 G -ATOM 20058 O O . PRO G . 124 ? 2.055 -33.761 -99.348 0.00 0 G -ATOM 20059 C CB . PRO G . 124 ? 1.862 -36.369-101.172 0.00 0 G -ATOM 20060 C CG . PRO G . 124 ? 0.461 -36.363-100.680 0.00 0 G -ATOM 20061 C CD . PRO G . 124 ? 0.581 -36.947 -99.308 0.00 0 G -ATOM 20062 N N . PRO G . 125 ? 3.920 -33.962-100.622 0.00 0 G -ATOM 20063 C CA . PRO G . 125 ? 3.997 -32.527-100.869 0.00 0 G -ATOM 20064 C C . PRO G . 125 ? 2.744 -32.072-101.588 0.00 0 G -ATOM 20065 O O . PRO G . 125 ? 2.167 -32.832-102.359 -1.88 0 G -ATOM 20066 C CB . PRO G . 125 ? 5.206 -32.394-101.802 0.00 0 G -ATOM 20067 C CG . PRO G . 125 ? 6.065 -33.568-101.474 0.00 0 G -ATOM 20068 C CD . PRO G . 125 ? 5.117 -34.676-101.112 0.00 0 G -ATOM 20069 N N . SER G . 126 ? 2.318 -30.848-101.315 0.00 0 G -ATOM 20070 C CA . SER G . 126 ? 1.171 -30.278-101.996 0.00 0 G -ATOM 20071 C C . SER G . 126 ? 1.602 -29.636-103.309 0.00 0 G -ATOM 20072 O O . SER G . 126 ? 2.790 -29.365-103.521 0.00 0 G -ATOM 20073 C CB . SER G . 126 ? 0.480 -29.252-101.101 0.00 0 G -ATOM 20074 O OG . SER G . 126 ? 1.429 -28.337-100.587 0.00 0 G -ATOM 20075 N N . SER G . 127 ? 0.622 -29.422-104.185 0.00 0 G -ATOM 20076 C CA . SER G . 127 ? 0.806 -28.712-105.452 0.00 0 G -ATOM 20077 C C . SER G . 127 ? 1.323 -27.309-105.174 0.00 0 G -ATOM 20078 O O . SER G . 127 ? 2.300 -26.865-105.776 0.00 0 G -ATOM 20079 C CB . SER G . 127 ? -0.529 -28.639-106.198 0.00 0 G -ATOM 20080 O OG . SER G . 127 ? -1.578 -28.278-105.309 0.00 0 G -ATOM 20081 N N . GLU G . 128 ? 0.636 -26.632-104.255 0.00 0 G -ATOM 20082 C CA . GLU G . 128 ? 1.068 -25.372-103.654 0.00 0 G -ATOM 20083 C C . GLU G . 128 ? 2.583 -25.309-103.433 0.00 0 G -ATOM 20084 O O . GLU G . 128 ? 3.250 -24.416-103.956 -2.28 0 G -ATOM 20085 C CB . GLU G . 128 ? 0.348 -25.185-102.312 0.00 0 G -ATOM 20086 C CG . GLU G . 128 ? -1.014 -24.526-102.401 0.00 0 G -ATOM 20087 C CD . GLU G . 128 ? -0.952 -23.043-102.090 0.00 0 G -ATOM 20088 O OE1 . GLU G . 128 ? -1.383 -22.239-102.947 -3.35 0 G -ATOM 20089 O OE2 . GLU G . 128 ? -0.468 -22.681-100.991 -2.28 0 G -ATOM 20090 N N . GLN G . 129 ? 3.111 -26.262-102.667 0.00 0 G -ATOM 20091 C CA . GLN G . 129 ? 4.530 -26.295-102.334 0.00 0 G -ATOM 20092 C C . GLN G . 129 ? 5.415 -26.607-103.530 0.00 0 G -ATOM 20093 O O . GLN G . 129 ? 6.530 -26.092-103.627 0.00 0 G -ATOM 20094 C CB . GLN G . 129 ? 4.804 -27.297-101.216 0.00 0 G -ATOM 20095 C CG . GLN G . 129 ? 6.240 -27.263-100.703 0.00 0 G -ATOM 20096 C CD . GLN G . 129 ? 6.492 -28.224 -99.559 0.00 0 G -ATOM 20097 O OE1 . GLN G . 129 ? 7.562 -28.192 -98.947 -2.14 0 G -ATOM 20098 N NE2 . GLN G . 129 ? 5.503 -29.082 -99.254 0.00 0 G -ATOM 20099 N N . LEU G . 130 ? 4.932 -27.451-104.435 0.00 0 G -ATOM 20100 C CA . LEU G . 130 ? 5.713 -27.800-105.627 0.00 0 G -ATOM 20101 C C . LEU G . 130 ? 5.929 -26.585-106.536 0.00 0 G -ATOM 20102 O O . LEU G . 130 ? 7.024 -26.389-107.063 0.00 0 G -ATOM 20103 C CB . LEU G . 130 ? 5.084 -28.975-106.387 0.00 0 G -ATOM 20104 C CG . LEU G . 130 ? 5.062 -30.314-105.641 0.00 0 G -ATOM 20105 C CD1 . LEU G . 130 ? 4.098 -31.266-106.321 0.00 0 G -ATOM 20106 C CD2 . LEU G . 130 ? 6.450 -30.935-105.506 0.00 0 G -ATOM 20107 N N . THR G . 131 ? 4.889 -25.765-106.683 -1.09 0 G -ATOM 20108 C CA . THR G . 131 ? 4.973 -24.503-107.413 0.00 0 G -ATOM 20109 C C . THR G . 131 ? 6.152 -23.650-106.940 0.00 0 G -ATOM 20110 O O . THR G . 131 ? 6.883 -23.095-107.760 0.00 0 G -ATOM 20111 C CB . THR G . 131 ? 3.652 -23.715-107.294 0.00 0 G -ATOM 20112 O OG1 . THR G . 131 ? 2.605 -24.472-107.908 -0.81 0 G -ATOM 20113 C CG2 . THR G . 131 ? 3.744 -22.344-107.968 0.00 0 G -ATOM 20114 N N . SER G . 132 ? 6.345 -23.572-105.624 0.00 0 G -ATOM 20115 C CA . SER G . 132 ? 7.387 -22.725-105.041 0.00 0 G -ATOM 20116 C C . SER G . 132 ? 8.795 -23.273-105.255 0.00 0 G -ATOM 20117 O O . SER G . 132 ? 9.772 -22.536-105.140 0.00 0 G -ATOM 20118 C CB . SER G . 132 ? 7.130 -22.487-103.550 0.00 0 G -ATOM 20119 O OG . SER G . 132 ? 7.495 -23.613-102.775 0.00 0 G -ATOM 20120 N N . GLY G . 133 ? 8.900 -24.563-105.556 0.00 0 G -ATOM 20121 C CA . GLY G . 133 ? 10.195 -25.155-105.865 0.00 0 G -ATOM 20122 C C . GLY G . 133 ? 10.701 -26.156-104.849 0.00 0 G -ATOM 20123 O O . GLY G . 133 ? 11.776 -26.729-105.039 -1.88 0 G -ATOM 20124 N N . GLY G . 134 ? 9.932 -26.380-103.781 0.00 0 G -ATOM 20125 C CA . GLY G . 134 ? 10.315 -27.344-102.744 0.00 0 G -ATOM 20126 C C . GLY G . 134 ? 9.388 -28.541-102.601 0.00 0 G -ATOM 20127 O O . GLY G . 134 ? 8.260 -28.534-103.114 0.00 0 G -ATOM 20128 N N . ALA G . 135 ? 9.860 -29.570-101.897 0.00 0 G -ATOM 20129 C CA . ALA G . 135 ? 9.043 -30.757-101.637 0.00 0 G -ATOM 20130 C C . ALA G . 135 ? 9.175 -31.327-100.218 0.00 0 G -ATOM 20131 O O . ALA G . 135 ? 10.244 -31.832 -99.825 0.00 0 G -ATOM 20132 C CB . ALA G . 135 ? 9.348 -31.830-102.667 0.00 0 G -ATOM 20133 N N . SER G . 136 ? 8.085 -31.268 -99.455 0.00 0 G -ATOM 20134 C CA . SER G . 136 ? 8.093 -31.837 -98.098 0.00 0 G -ATOM 20135 C C . SER G . 136 ? 7.116 -32.992 -97.900 0.00 0 G -ATOM 20136 O O . SER G . 136 ? 5.921 -32.884 -98.207 0.00 0 G -ATOM 20137 C CB . SER G . 136 ? 7.884 -30.761 -97.028 0.00 0 G -ATOM 20138 O OG . SER G . 136 ? 9.062 -29.993 -96.861 0.00 0 G -ATOM 20139 N N . VAL G . 137 ? 7.653 -34.099 -97.390 0.00 0 G -ATOM 20140 C CA . VAL G . 137 ? 6.864 -35.279 -97.065 0.00 0 G -ATOM 20141 C C . VAL G . 137 ? 6.726 -35.331 -95.548 0.00 0 G -ATOM 20142 O O . VAL G . 137 ? 7.730 -35.417 -94.831 0.00 0 G -ATOM 20143 C CB . VAL G . 137 ? 7.541 -36.565 -97.586 0.00 0 G -ATOM 20144 C CG1 . VAL G . 137 ? 6.595 -37.757 -97.491 0.00 0 G -ATOM 20145 C CG2 . VAL G . 137 ? 8.006 -36.372 -99.020 0.00 0 G -ATOM 20146 N N . VAL G . 138 ? 5.488 -35.264 -95.061 0.00 0 G -ATOM 20147 C CA . VAL G . 138 ? 5.235 -35.188 -93.621 0.00 0 G -ATOM 20148 C C . VAL G . 138 ? 4.727 -36.515 -93.082 0.00 0 G -ATOM 20149 O O . VAL G . 138 ? 3.849 -37.139 -93.682 0.00 0 G -ATOM 20150 C CB . VAL G . 138 ? 4.230 -34.066 -93.270 0.00 0 G -ATOM 20151 C CG1 . VAL G . 138 ? 4.063 -33.937 -91.762 0.00 0 G -ATOM 20152 C CG2 . VAL G . 138 ? 4.689 -32.743 -93.858 0.00 0 G -ATOM 20153 N N . CYS G . 139 ? 5.280 -36.927 -91.942 0.00 0 G -ATOM 20154 C CA . CYS G . 139 ? 4.902 -38.172 -91.271 0.00 0 G -ATOM 20155 C C . CYS G . 139 ? 4.565 -37.912 -89.795 0.00 0 G -ATOM 20156 O O . CYS G . 139 ? 5.465 -37.712 -88.991 0.00 0 G -ATOM 20157 C CB . CYS G . 139 ? 6.062 -39.159 -91.400 0.00 0 G -ATOM 20158 S SG . CYS G . 139 ? 5.802 -40.855 -90.835 0.00 0 G -ATOM 20159 N N . PHE G . 140 ? 3.278 -37.894 -89.440 0.00 0 G -ATOM 20160 C CA . PHE G . 140 ? 2.864 -37.814 -88.020 0.00 0 G -ATOM 20161 C C . PHE G . 140 ? 2.824 -39.194 -87.344 0.00 0 G -ATOM 20162 O O . PHE G . 140 ? 2.250 -40.128 -87.902 0.00 0 G -ATOM 20163 C CB . PHE G . 140 ? 1.470 -37.204 -87.879 0.00 0 G -ATOM 20164 C CG . PHE G . 140 ? 1.333 -35.827 -88.448 0.00 0 G -ATOM 20165 C CD1 . PHE G . 140 ? 2.005 -34.751 -87.885 0.00 0 G -ATOM 20166 C CD2 . PHE G . 140 ? 0.485 -35.597 -89.522 0.00 0 G -ATOM 20167 C CE1 . PHE G . 140 ? 1.864 -33.474 -88.409 0.00 0 G -ATOM 20168 C CE2 . PHE G . 140 ? 0.335 -34.322 -90.055 0.00 0 G -ATOM 20169 C CZ . PHE G . 140 ? 1.028 -33.259 -89.500 0.00 0 G -ATOM 20170 N N . LEU G . 141 ? 3.432 -39.314 -86.159 0.00 0 G -ATOM 20171 C CA . LEU G . 141 ? 3.248 -40.476 -85.261 0.00 0 G -ATOM 20172 C C . LEU G . 141 ? 2.568 -39.999 -83.951 0.00 0 G -ATOM 20173 O O . LEU G . 141 ? 3.153 -39.228 -83.186 0.00 0 G -ATOM 20174 C CB . LEU G . 141 ? 4.587 -41.155 -84.949 0.00 0 G -ATOM 20175 C CG . LEU G . 141 ? 5.748 -41.198 -85.955 0.00 0 G -ATOM 20176 C CD1 . LEU G . 141 ? 6.855 -42.113 -85.471 0.00 0 G -ATOM 20177 C CD2 . LEU G . 141 ? 5.325 -41.667 -87.328 0.00 0 G -ATOM 20178 N N . ASN G . 142 ? 1.354 -40.472 -83.669 0.00 0 G -ATOM 20179 C CA . ASN G . 142 ? 0.476 -39.702 -82.778 0.00 0 G -ATOM 20180 C C . ASN G . 142 ? 0.311 -39.934 -81.270 0.00 0 G -ATOM 20181 O O . ASN G . 142 ? 0.593 -39.033 -80.484 0.00 0 G -ATOM 20182 C CB . ASN G . 142 ? -0.863 -39.400 -83.451 0.00 0 G -ATOM 20183 C CG . ASN G . 142 ? -0.759 -38.222 -84.397 0.00 0 G -ATOM 20184 O OD1 . ASN G . 142 ? 0.307 -37.608 -84.510 0.00 0 G -ATOM 20185 N ND2 . ASN G . 142 ? -1.850 -37.904 -85.084 -2.19 0 G -ATOM 20186 N N . ASN G . 143 ? -0.181 -41.084 -80.841 0.00 0 G -ATOM 20187 C CA . ASN G . 143 ? -0.490 -41.192 -79.420 0.00 0 G -ATOM 20188 C C . ASN G . 143 ? 0.114 -42.443 -78.813 0.00 0 G -ATOM 20189 O O . ASN G . 143 ? -0.517 -43.494 -78.771 -2.14 0 G -ATOM 20190 C CB . ASN G . 143 ? -2.006 -41.126 -79.164 0.00 0 G -ATOM 20191 C CG . ASN G . 143 ? -2.744 -40.194 -80.128 0.00 0 G -ATOM 20192 O OD1 . ASN G . 143 ? -2.621 -38.970 -80.064 -2.55 0 G -ATOM 20193 N ND2 . ASN G . 143 ? -3.543 -40.781 -81.011 -3.45 0 G -ATOM 20194 N N . PHE G . 144 ? 1.338 -42.334 -78.326 0.00 0 G -ATOM 20195 C CA . PHE G . 144 ? 2.047 -43.524 -77.891 0.00 0 G -ATOM 20196 C C . PHE G . 144 ? 2.766 -43.376 -76.555 0.00 0 G -ATOM 20197 O O . PHE G . 144 ? 3.023 -42.266 -76.098 0.00 0 G -ATOM 20198 C CB . PHE G . 144 ? 3.032 -43.966 -78.979 0.00 0 G -ATOM 20199 C CG . PHE G . 144 ? 3.882 -42.851 -79.522 0.00 0 G -ATOM 20200 C CD1 . PHE G . 144 ? 5.164 -42.647 -79.041 0.00 0 G -ATOM 20201 C CD2 . PHE G . 144 ? 3.398 -42.009 -80.514 0.00 0 G -ATOM 20202 C CE1 . PHE G . 144 ? 5.953 -41.623 -79.534 0.00 0 G -ATOM 20203 C CE2 . PHE G . 144 ? 4.183 -40.981 -81.013 0.00 0 G -ATOM 20204 C CZ . PHE G . 144 ? 5.461 -40.789 -80.524 0.00 0 G -ATOM 20205 N N . TYR G . 145 ? 3.064 -44.513 -75.937 0.00 0 G -ATOM 20206 C CA . TYR G . 145 ? 3.870 -44.579 -74.730 0.00 0 G -ATOM 20207 C C . TYR G . 145 ? 4.636 -45.905 -74.828 0.00 0 G -ATOM 20208 O O . TYR G . 145 ? 4.072 -46.905 -75.288 0.00 0 G -ATOM 20209 C CB . TYR G . 145 ? 2.992 -44.505 -73.453 0.00 0 G -ATOM 20210 C CG . TYR G . 145 ? 3.811 -44.511 -72.173 0.00 0 G -ATOM 20211 C CD1 . TYR G . 145 ? 4.215 -43.319 -71.565 0.00 0 G -ATOM 20212 C CD2 . TYR G . 145 ? 4.223 -45.712 -71.597 0.00 0 G -ATOM 20213 C CE1 . TYR G . 145 ? 5.002 -43.327 -70.421 0.00 0 G -ATOM 20214 C CE2 . TYR G . 145 ? 5.010 -45.728 -70.459 0.00 0 G -ATOM 20215 C CZ . TYR G . 145 ? 5.393 -44.537 -69.875 0.00 0 G -ATOM 20216 O OH . TYR G . 145 ? 6.167 -44.581 -68.742 -2.14 0 G -ATOM 20217 N N . PRO G . 146 ? 5.928 -45.924 -74.438 0.00 0 G -ATOM 20218 C CA . PRO G . 146 ? 6.830 -44.883 -73.906 0.00 0 G -ATOM 20219 C C . PRO G . 146 ? 7.137 -43.711 -74.858 0.00 0 G -ATOM 20220 O O . PRO G . 146 ? 6.822 -43.778 -76.055 0.00 0 G -ATOM 20221 C CB . PRO G . 146 ? 8.132 -45.651 -73.611 0.00 0 G -ATOM 20222 C CG . PRO G . 146 ? 7.765 -47.089 -73.611 0.00 0 G -ATOM 20223 C CD . PRO G . 146 ? 6.613 -47.224 -74.555 0.00 0 G -ATOM 20224 N N . LYS G . 147 ? 7.746 -42.654 -74.301 -2.19 0 G -ATOM 20225 C CA . LYS G . 147 ? 8.225 -41.473 -75.042 0.00 0 G -ATOM 20226 C C . LYS G . 147 ? 9.479 -41.862 -75.794 0.00 0 G -ATOM 20227 O O . LYS G . 147 ? 10.548 -41.297 -75.578 -2.28 0 G -ATOM 20228 C CB . LYS G . 147 ? 8.579 -40.338 -74.067 0.00 0 G -ATOM 20229 C CG . LYS G . 147 ? 9.899 -40.509 -73.290 0.00 0 G -ATOM 20230 C CD . LYS G . 147 ? 10.311 -39.265 -72.506 0.00 0 G -ATOM 20231 C CE . LYS G . 147 ? 10.562 -38.044 -73.395 0.00 0 G -ATOM 20232 N NZ . LYS G . 147 ? 10.531 -36.745 -72.654 0.00 0 G -ATOM 20233 N N . ASP G . 148 ? 9.370 -42.836 -76.675 0.00 0 G -ATOM 20234 C CA . ASP G . 148 ? 10.550 -43.602 -76.966 0.00 0 G -ATOM 20235 C C . ASP G . 148 ? 10.451 -44.280 -78.302 0.00 0 G -ATOM 20236 O O . ASP G . 148 ? 10.518 -45.504 -78.399 -5.76 0 G -ATOM 20237 C CB . ASP G . 148 ? 10.699 -44.643 -75.869 0.00 0 G -ATOM 20238 C CG . ASP G . 148 ? 12.071 -44.687 -75.312 0.00 0 G -ATOM 20239 O OD1 . ASP G . 148 ? 12.995 -44.244 -76.018 -4.69 0 G -ATOM 20240 O OD2 . ASP G . 148 ? 12.221 -45.165 -74.170 -0.54 0 G -ATOM 20241 N N . ILE G . 149 ? 10.283 -43.465 -79.333 0.00 0 G -ATOM 20242 C CA . ILE G . 149 ? 10.109 -43.944 -80.691 0.00 0 G -ATOM 20243 C C . ILE G . 149 ? 11.378 -43.698 -81.519 0.00 0 G -ATOM 20244 O O . ILE G . 149 ? 12.335 -43.078 -81.041 -1.62 0 G -ATOM 20245 C CB . ILE G . 149 ? 8.888 -43.257 -81.315 0.00 0 G -ATOM 20246 C CG1 . ILE G . 149 ? 8.297 -44.108 -82.438 0.00 0 G -ATOM 20247 C CG2 . ILE G . 149 ? 9.236 -41.836 -81.741 0.00 0 G -ATOM 20248 C CD1 . ILE G . 149 ? 6.798 -43.952 -82.553 0.00 0 G -ATOM 20249 N N . ASN G . 150 ? 11.389 -44.197 -82.749 0.00 0 G -ATOM 20250 C CA . ASN G . 150 ? 12.544 -44.043 -83.627 0.00 0 G -ATOM 20251 C C . ASN G . 150 ? 12.226 -44.197 -85.128 0.00 0 G -ATOM 20252 O O . ASN G . 150 ? 11.855 -45.281 -85.584 0.00 0 G -ATOM 20253 C CB . ASN G . 150 ? 13.648 -45.010 -83.207 0.00 0 G -ATOM 20254 C CG . ASN G . 150 ? 14.776 -45.038 -84.189 0.00 0 G -ATOM 20255 O OD1 . ASN G . 150 ? 15.532 -44.077 -84.306 0.00 0 G -ATOM 20256 N ND2 . ASN G . 150 ? 14.880 -46.127 -84.934 -3.45 0 G -ATOM 20257 N N . VAL G . 151 ? 12.398 -43.120 -85.892 -1.09 0 G -ATOM 20258 C CA . VAL G . 151 ? 12.034 -43.120 -87.318 0.00 0 G -ATOM 20259 C C . VAL G . 151 ? 13.211 -43.233 -88.292 0.00 0 G -ATOM 20260 O O . VAL G . 151 ? 14.183 -42.471 -88.199 -0.54 0 G -ATOM 20261 C CB . VAL G . 151 ? 11.228 -41.876 -87.693 0.00 0 G -ATOM 20262 C CG1 . VAL G . 151 ? 10.556 -42.075 -89.036 0.00 0 G -ATOM 20263 C CG2 . VAL G . 151 ? 10.195 -41.581 -86.625 0.00 0 G -ATOM 20264 N N . LYS G . 152 ? 13.106 -44.192 -89.217 0.00 0 G -ATOM 20265 C CA . LYS G . 152 ? 13.952 -44.253 -90.405 0.00 0 G -ATOM 20266 C C . LYS G . 152 ? 13.134 -43.688 -91.537 0.00 0 G -ATOM 20267 O O . LYS G . 152 ? 11.919 -43.836 -91.545 0.00 0 G -ATOM 20268 C CB . LYS G . 152 ? 14.292 -45.693 -90.769 0.00 0 G -ATOM 20269 C CG . LYS G . 152 ? 15.429 -46.336 -89.997 0.00 0 G -ATOM 20270 C CD . LYS G . 152 ? 15.841 -47.641 -90.674 0.00 0 G -ATOM 20271 C CE . LYS G . 152 ? 16.404 -48.658 -89.686 0.00 0 G -ATOM 20272 N NZ . LYS G . 152 ? 17.715 -48.266 -89.090 -5.21 0 G -ATOM 20273 N N . TRP G . 153 ? 13.785 -43.020 -92.480 -1.09 0 G -ATOM 20274 C CA . TRP G . 153 ? 13.156 -42.683 -93.757 0.00 0 G -ATOM 20275 C C . TRP G . 153 ? 13.710 -43.557 -94.844 0.00 0 G -ATOM 20276 O O . TRP G . 153 ? 14.885 -43.936 -94.806 0.00 0 G -ATOM 20277 C CB . TRP G . 153 ? 13.384 -41.227 -94.100 0.00 0 G -ATOM 20278 C CG . TRP G . 153 ? 12.346 -40.307 -93.515 0.00 0 G -ATOM 20279 C CD1 . TRP G . 153 ? 12.422 -39.584 -92.328 0.00 0 G -ATOM 20280 C CD2 . TRP G . 153 ? 11.030 -39.975 -94.078 0.00 0 G -ATOM 20281 N NE1 . TRP G . 153 ? 11.289 -38.837 -92.132 0.00 0 G -ATOM 20282 C CE2 . TRP G . 153 ? 10.407 -39.032 -93.136 0.00 0 G -ATOM 20283 C CE3 . TRP G . 153 ? 10.328 -40.353 -95.219 0.00 0 G -ATOM 20284 C CZ2 . TRP G . 153 ? 9.140 -38.514 -93.346 0.00 0 G -ATOM 20285 C CZ3 . TRP G . 153 ? 9.051 -39.813 -95.422 0.00 0 G -ATOM 20286 C CH2 . TRP G . 153 ? 8.476 -38.915 -94.506 0.00 0 G -ATOM 20287 N N . LYS G . 154 ? 12.872 -43.908 -95.814 0.00 0 G -ATOM 20288 C CA . LYS G . 154 ? 13.308 -44.705 -96.961 0.00 0 G -ATOM 20289 C C . LYS G . 154 ? 12.772 -44.115 -98.245 0.00 0 G -ATOM 20290 O O . LYS G . 154 ? 11.601 -43.701 -98.312 0.00 0 G -ATOM 20291 C CB . LYS G . 154 ? 12.859 -46.159 -96.844 0.00 0 G -ATOM 20292 C CG . LYS G . 154 ? 13.780 -47.029 -96.013 0.00 0 G -ATOM 20293 C CD . LYS G . 154 ? 13.210 -48.429 -95.888 0.00 0 G -ATOM 20294 C CE . LYS G . 154 ? 14.179 -49.361 -95.179 0.00 0 G -ATOM 20295 N NZ . LYS G . 154 ? 13.654 -50.757 -95.142 0.00 0 G -ATOM 20296 N N . ILE G . 155 ? 13.644 -44.052 -99.250 0.00 0 G -ATOM 20297 C CA . ILE G . 155 ? 13.250 -43.666-100.595 0.00 0 G -ATOM 20298 C C . ILE G . 155 ? 13.622 -44.780-101.555 0.00 0 G -ATOM 20299 O O . ILE G . 155 ? 14.744 -45.280-101.512 -1.07 0 G -ATOM 20300 C CB . ILE G . 155 ? 13.918 -42.362-101.050 0.00 0 G -ATOM 20301 C CG1 . ILE G . 155 ? 13.556 -41.220-100.100 0.00 0 G -ATOM 20302 C CG2 . ILE G . 155 ? 13.503 -42.038-102.487 0.00 0 G -ATOM 20303 C CD1 . ILE G . 155 ? 14.313 -39.934-100.367 0.00 0 G -ATOM 20304 N N . ASP G . 156 ? 12.679 -45.155-102.417 0.00 0 G -ATOM 20305 C CA . ASP G . 156 ? 12.852 -46.263-103.363 0.00 0 G -ATOM 20306 C C . ASP G . 156 ? 13.591 -47.464-102.737 0.00 0 G -ATOM 20307 O O . ASP G . 156 ? 14.560 -47.983-103.300 -1.07 0 G -ATOM 20308 C CB . ASP G . 156 ? 13.542 -45.777-104.650 0.00 0 G -ATOM 20309 C CG . ASP G . 156 ? 12.682 -44.796-105.460 0.00 0 G -ATOM 20310 O OD1 . ASP G . 156 ? 11.427 -44.844-105.385 0.00 0 G -ATOM 20311 O OD2 . ASP G . 156 ? 13.277 -43.977-106.198 -4.02 0 G -ATOM 20312 N N . GLY G . 157 ? 13.140 -47.882-101.555 -1.51 0 G -ATOM 20313 C CA . GLY G . 157 ? 13.743 -49.014-100.848 0.00 0 G -ATOM 20314 C C . GLY G . 157 ? 14.931 -48.678 -99.961 0.00 0 G -ATOM 20315 O O . GLY G . 157 ? 15.248 -49.428 -99.035 -1.48 0 G -ATOM 20316 N N . SER G . 158 ? 15.583 -47.549-100.231 0.00 0 G -ATOM 20317 C CA . SER G . 158 ? 16.822 -47.185 -99.546 0.00 0 G -ATOM 20318 C C . SER G . 158 ? 16.640 -46.239 -98.359 0.00 0 G -ATOM 20319 O O . SER G . 158 ? 15.927 -45.246 -98.440 0.00 0 G -ATOM 20320 C CB . SER G . 158 ? 17.806 -46.576-100.538 0.00 0 G -ATOM 20321 O OG . SER G . 158 ? 18.160 -47.515-101.536 -1.07 0 G -ATOM 20322 N N . GLU G . 159 ? 17.304 -46.566 -97.256 -3.70 0 G -ATOM 20323 C CA . GLU G . 159 ? 17.357 -45.700 -96.091 0.00 0 G -ATOM 20324 C C . GLU G . 159 ? 18.124 -44.428 -96.412 0.00 0 G -ATOM 20325 O O . GLU G . 159 ? 19.263 -44.473 -96.880 -1.48 0 G -ATOM 20326 C CB . GLU G . 159 ? 18.002 -46.419 -94.900 0.00 0 G -ATOM 20327 C CG . GLU G . 159 ? 18.445 -45.469 -93.791 0.00 0 G -ATOM 20328 C CD . GLU G . 159 ? 18.648 -46.133 -92.438 0.00 0 G -ATOM 20329 O OE1 . GLU G . 159 ? 18.835 -47.371 -92.384 -2.28 0 G -ATOM 20330 O OE2 . GLU G . 159 ? 18.618 -45.399 -91.424 -2.14 0 G -ATOM 20331 N N . ARG G . 160 ? 17.473 -43.299 -96.165 0.00 0 G -ATOM 20332 C CA . ARG G . 160 ? 18.103 -41.988 -96.247 0.00 0 G -ATOM 20333 C C . ARG G . 160 ? 17.961 -41.297 -94.901 0.00 0 G -ATOM 20334 O O . ARG G . 160 ? 17.195 -41.747 -94.046 -1.07 0 G -ATOM 20335 C CB . ARG G . 160 ? 17.436 -41.141 -97.333 0.00 0 G -ATOM 20336 C CG . ARG G . 160 ? 17.500 -41.750 -98.722 0.00 0 G -ATOM 20337 C CD . ARG G . 160 ? 18.930 -42.084 -99.109 0.00 0 G -ATOM 20338 N NE . ARG G . 160 ? 18.980 -43.021-100.226 -4.37 0 G -ATOM 20339 C CZ . ARG G . 160 ? 20.097 -43.574-100.679 0.00 0 G -ATOM 20340 N NH1 . ARG G . 160 ? 21.258 -43.282-100.106 -3.03 0 G -ATOM 20341 N NH2 . ARG G . 160 ? 20.057 -44.411-101.704 -1.26 0 G -ATOM 20342 N N . GLN G . 161 ? 18.689 -40.206 -94.708 -2.19 0 G -ATOM 20343 C CA . GLN G . 161 ? 18.571 -39.444 -93.468 0.00 0 G -ATOM 20344 C C . GLN G . 161 ? 19.016 -37.989 -93.578 0.00 0 G -ATOM 20345 O O . GLN G . 161 ? 19.471 -37.408 -92.598 0.00 0 G -ATOM 20346 C CB . GLN G . 161 ? 19.315 -40.158 -92.330 0.00 0 G -ATOM 20347 C CG . GLN G . 161 ? 20.775 -40.462 -92.601 0.00 0 G -ATOM 20348 C CD . GLN G . 161 ? 21.223 -41.731 -91.920 0.00 0 G -ATOM 20349 O OE1 . GLN G . 161 ? 20.675 -42.134 -90.892 0.00 0 G -ATOM 20350 N NE2 . GLN G . 161 ? 22.223 -42.378 -92.496 0.00 0 G -ATOM 20351 N N . ASN G . 162 ? 18.869 -37.395 -94.756 0.00 0 G -ATOM 20352 C CA . ASN G . 162 ? 19.380 -36.052 -94.959 0.00 0 G -ATOM 20353 C C . ASN G . 162 ? 18.413 -34.945 -94.552 0.00 0 G -ATOM 20354 O O . ASN G . 162 ? 18.457 -34.498 -93.404 0.00 0 G -ATOM 20355 C CB . ASN G . 162 ? 19.950 -35.866 -96.368 0.00 0 G -ATOM 20356 C CG . ASN G . 162 ? 21.428 -36.244 -96.453 0.00 0 G -ATOM 20357 O OD1 . ASN G . 162 ? 22.133 -36.280 -95.438 0.00 0 G -ATOM 20358 N ND2 . ASN G . 162 ? 21.904 -36.522 -97.669 0.00 0 G -ATOM 20359 N N . GLY G . 163 ? 17.539 -34.513 -95.460 0.00 0 G -ATOM 20360 C CA . GLY G . 163 ? 16.641 -33.383 -95.184 0.00 0 G -ATOM 20361 C C . GLY G . 163 ? 15.531 -33.698 -94.193 0.00 0 G -ATOM 20362 O O . GLY G . 163 ? 14.411 -33.197 -94.340 -3.21 0 G -ATOM 20363 N N . VAL G . 164 ? 15.844 -34.528 -93.188 0.00 0 G -ATOM 20364 C CA . VAL G . 164 ? 14.889 -34.920 -92.132 0.00 0 G -ATOM 20365 C C . VAL G . 164 ? 14.894 -33.966 -90.936 0.00 0 G -ATOM 20366 O O . VAL G . 164 ? 15.950 -33.567 -90.439 -2.14 0 G -ATOM 20367 C CB . VAL G . 164 ? 15.072 -36.384 -91.640 0.00 0 G -ATOM 20368 C CG1 . VAL G . 164 ? 14.625 -37.357 -92.705 0.00 0 G -ATOM 20369 C CG2 . VAL G . 164 ? 16.509 -36.681 -91.245 0.00 0 G -ATOM 20370 N N . LEU G . 165 ? 13.699 -33.595 -90.490 0.00 0 G -ATOM 20371 C CA . LEU G . 165 ? 13.558 -32.692 -89.362 0.00 0 G -ATOM 20372 C C . LEU G . 165 ? 12.408 -33.171 -88.469 0.00 0 G -ATOM 20373 O O . LEU G . 165 ? 11.248 -33.268 -88.918 -0.40 0 G -ATOM 20374 C CB . LEU G . 165 ? 13.368 -31.244 -89.851 0.00 0 G -ATOM 20375 C CG . LEU G . 165 ? 14.317 -30.160 -89.296 0.00 0 G -ATOM 20376 C CD1 . LEU G . 165 ? 15.793 -30.552 -89.351 0.00 0 G -ATOM 20377 C CD2 . LEU G . 165 ? 14.108 -28.831 -90.005 0.00 0 G -ATOM 20378 N N . ASN G . 166 ? 12.757 -33.497 -87.219 0.00 0 G -ATOM 20379 C CA . ASN G . 166 ? 11.816 -34.049 -86.237 0.00 0 G -ATOM 20380 C C . ASN G . 166 ? 11.448 -33.110 -85.090 0.00 0 G -ATOM 20381 O O . ASN G . 166 ? 12.311 -32.457 -84.503 -0.40 0 G -ATOM 20382 C CB . ASN G . 166 ? 12.378 -35.323 -85.614 0.00 0 G -ATOM 20383 C CG . ASN G . 166 ? 12.751 -36.364 -86.634 0.00 0 G -ATOM 20384 O OD1 . ASN G . 166 ? 12.055 -36.572 -87.625 -1.07 0 G -ATOM 20385 N ND2 . ASN G . 166 ? 13.848 -37.048 -86.378 -3.45 0 G -ATOM 20386 N N . SER G . 167 ? 10.163 -33.091 -84.756 0.00 0 G -ATOM 20387 C CA . SER G . 167 ? 9.654 -32.359 -83.605 0.00 0 G -ATOM 20388 C C . SER G . 167 ? 8.802 -33.264 -82.703 0.00 0 G -ATOM 20389 O O . SER G . 167 ? 7.923 -33.983 -83.188 0.00 0 G -ATOM 20390 C CB . SER G . 167 ? 8.832 -31.155 -84.070 0.00 0 G -ATOM 20391 O OG . SER G . 167 ? 7.994 -30.681 -83.029 0.00 0 G -ATOM 20392 N N . TRP G . 168 ? 9.062 -33.212 -81.396 -1.09 0 G -ATOM 20393 C CA . TRP G . 168 ? 8.282 -33.959 -80.402 0.00 0 G -ATOM 20394 C C . TRP G . 168 ? 7.494 -33.042 -79.494 0.00 0 G -ATOM 20395 O O . TRP G . 168 ? 8.013 -32.037 -79.021 -0.81 0 G -ATOM 20396 C CB . TRP G . 168 ? 9.197 -34.802 -79.528 0.00 0 G -ATOM 20397 C CG . TRP G . 168 ? 10.137 -35.739 -80.243 0.00 0 G -ATOM 20398 C CD1 . TRP G . 168 ? 10.012 -37.117 -80.381 0.00 0 G -ATOM 20399 C CD2 . TRP G . 168 ? 11.418 -35.409 -80.892 0.00 0 G -ATOM 20400 N NE1 . TRP G . 168 ? 11.080 -37.644 -81.062 -2.19 0 G -ATOM 20401 C CE2 . TRP G . 168 ? 11.958 -36.677 -81.401 0.00 0 G -ATOM 20402 C CE3 . TRP G . 168 ? 12.136 -34.238 -81.107 0.00 0 G -ATOM 20403 C CZ2 . TRP G . 168 ? 13.163 -36.741 -82.093 0.00 0 G -ATOM 20404 C CZ3 . TRP G . 168 ? 13.349 -34.319 -81.802 0.00 0 G -ATOM 20405 C CH2 . TRP G . 168 ? 13.848 -35.542 -82.283 0.00 0 G -ATOM 20406 N N . THR G . 169 ? 6.241 -33.395 -79.218 0.00 0 G -ATOM 20407 C CA . THR G . 169 ? 5.473 -32.728 -78.162 0.00 0 G -ATOM 20408 C C . THR G . 169 ? 5.884 -33.267 -76.786 0.00 0 G -ATOM 20409 O O . THR G . 169 ? 6.540 -34.304 -76.693 -3.21 0 G -ATOM 20410 C CB . THR G . 169 ? 3.951 -32.922 -78.336 0.00 0 G -ATOM 20411 O OG1 . THR G . 169 ? 3.661 -34.317 -78.482 -1.07 0 G -ATOM 20412 C CG2 . THR G . 169 ? 3.438 -32.170 -79.553 0.00 0 G -ATOM 20413 N N . ASP G . 170 ? 5.512 -32.541 -75.731 -2.19 0 G -ATOM 20414 C CA . ASP G . 170 ? 5.641 -33.019 -74.354 0.00 0 G -ATOM 20415 C C . ASP G . 170 ? 4.531 -34.030 -74.069 0.00 0 G -ATOM 20416 O O . ASP G . 170 ? 3.534 -34.080 -74.802 0.00 0 G -ATOM 20417 C CB . ASP G . 170 ? 5.502 -31.855 -73.370 0.00 0 G -ATOM 20418 C CG . ASP G . 170 ? 6.663 -30.884 -73.430 0.00 0 G -ATOM 20419 O OD1 . ASP G . 170 ? 6.403 -29.665 -73.533 -5.36 0 G -ATOM 20420 O OD2 . ASP G . 170 ? 7.829 -31.334 -73.354 -1.88 0 G -ATOM 20421 N N . GLN G . 171 ? 4.698 -34.815 -73.000 -1.09 0 G -ATOM 20422 C CA . GLN G . 171 ? 3.661 -35.739 -72.520 0.00 0 G -ATOM 20423 C C . GLN G . 171 ? 2.318 -35.013 -72.419 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 20425 C CB . GLN G . 171 ? 4.072 -36.320 -71.167 0.00 0 G -ATOM 20426 C CG . GLN G . 171 ? 3.241 -37.495 -70.673 0.00 0 G -ATOM 20427 C CD . GLN G . 171 ? 3.680 -37.994 -69.294 0.00 0 G -ATOM 20428 O OE1 . GLN G . 171 ? 3.944 -39.185 -69.105 0.00 0 G -ATOM 20429 N NE2 . GLN G . 171 ? 3.756 -37.081 -68.324 -2.19 0 G -ATOM 20430 N N . ASP G . 172 ? 1.264 -35.616 -72.962 0.00 0 G -ATOM 20431 C CA . ASP G . 172 ? -0.051 -34.975 -73.008 0.00 0 G -ATOM 20432 C C . ASP G . 172 ? -0.725 -34.919 -71.634 0.00 0 G -ATOM 20433 O O . ASP G . 172 ? -0.712 -35.903 -70.883 0.00 0 G -ATOM 20434 C CB . ASP G . 172 ? -0.962 -35.670 -74.019 0.00 0 G -ATOM 20435 C CG . ASP G . 172 ? -2.283 -34.944 -74.205 0.00 0 G -ATOM 20436 O OD1 . ASP G . 172 ? -3.234 -35.206 -73.438 -4.29 0 G -ATOM 20437 O OD2 . ASP G . 172 ? -2.379 -34.106 -75.121 0.00 0 G -ATOM 20438 N N . SER G . 173 ? -1.311 -33.763 -71.321 0.00 0 G -ATOM 20439 C CA . SER G . 173 ? -1.988 -33.533 -70.038 0.00 0 G -ATOM 20440 C C . SER G . 173 ? -3.131 -34.507 -69.774 0.00 0 G -ATOM 20441 O O . SER G . 173 ? -3.153 -35.188 -68.752 -5.09 0 G -ATOM 20442 C CB . SER G . 173 ? -2.526 -32.103 -69.966 0.00 0 G -ATOM 20443 O OG . SER G . 173 ? -1.537 -31.215 -69.488 0.00 0 G -ATOM 20444 N N . LYS G . 174 ? -4.072 -34.564 -70.707 0.00 0 G -ATOM 20445 C CA . LYS G . 174 ? -5.279 -35.361 -70.554 0.00 0 G -ATOM 20446 C C . LYS G . 174 ? -5.058 -36.894 -70.585 0.00 0 G -ATOM 20447 O O . LYS G . 174 ? -5.793 -37.625 -69.916 0.00 0 G -ATOM 20448 C CB . LYS G . 174 ? -6.332 -34.895 -71.579 0.00 0 G -ATOM 20449 C CG . LYS G . 174 ? -7.532 -35.811 -71.782 0.00 0 G -ATOM 20450 C CD . LYS G . 174 ? -8.492 -35.823 -70.600 0.00 0 G -ATOM 20451 C CE . LYS G . 174 ? -9.584 -36.856 -70.834 0.00 0 G -ATOM 20452 N NZ . LYS G . 174 ? -10.720 -36.732 -69.880 0.00 0 G -ATOM 20453 N N . ASP G . 175 ? -4.053 -37.382 -71.324 0.00 0 G -ATOM 20454 C CA . ASP G . 175 ? -3.885 -38.842 -71.507 0.00 0 G -ATOM 20455 C C . ASP G . 175 ? -2.479 -39.466 -71.437 0.00 0 G -ATOM 20456 O O . ASP G . 175 ? -2.348 -40.673 -71.629 -1.48 0 G -ATOM 20457 C CB . ASP G . 175 ? -4.591 -39.313 -72.790 0.00 0 G -ATOM 20458 C CG . ASP G . 175 ? -3.973 -38.738 -74.061 0.00 0 G -ATOM 20459 O OD1 . ASP G . 175 ? -2.729 -38.592 -74.143 0.00 0 G -ATOM 20460 O OD2 . ASP G . 175 ? -4.751 -38.443 -74.994 0.00 0 G -ATOM 20461 N N . SER G . 176 ? -1.445 -38.663 -71.187 0.00 0 G -ATOM 20462 C CA . SER G . 176 ? -0.052 -39.160 -71.024 0.00 0 G -ATOM 20463 C C . SER G . 176 ? 0.623 -39.795 -72.261 0.00 0 G -ATOM 20464 O O . SER G . 176 ? 1.676 -40.435 -72.141 0.00 0 G -ATOM 20465 C CB . SER G . 176 ? 0.076 -40.106 -69.816 0.00 0 G -ATOM 20466 O OG . SER G . 176 ? 0.242 -39.390 -68.605 -6.43 0 G -ATOM 20467 N N . THR G . 177 ? 0.026 -39.618 -73.436 0.00 0 G -ATOM 20468 C CA . THR G . 177 ? 0.655 -40.065 -74.682 0.00 0 G -ATOM 20469 C C . THR G . 177 ? 1.686 -39.036 -75.151 0.00 0 G -ATOM 20470 O O . THR G . 177 ? 1.827 -37.976 -74.554 0.00 0 G -ATOM 20471 C CB . THR G . 177 ? -0.372 -40.344 -75.809 0.00 0 G -ATOM 20472 O OG1 . THR G . 177 ? -1.135 -39.163 -76.099 0.00 0 G -ATOM 20473 C CG2 . THR G . 177 ? -1.303 -41.471 -75.420 0.00 0 G -ATOM 20474 N N . TYR G . 178 ? 2.422 -39.373 -76.203 0.00 0 G -ATOM 20475 C CA . TYR G . 178 ? 3.382 -38.467 -76.810 0.00 0 G -ATOM 20476 C C . TYR G . 178 ? 3.110 -38.460 -78.289 0.00 0 G -ATOM 20477 O O . TYR G . 178 ? 2.558 -39.415 -78.815 0.00 0 G -ATOM 20478 C CB . TYR G . 178 ? 4.809 -38.953 -76.576 0.00 0 G -ATOM 20479 C CG . TYR G . 178 ? 5.270 -38.876 -75.139 0.00 0 G -ATOM 20480 C CD1 . TYR G . 178 ? 6.076 -37.826 -74.703 0.00 0 G -ATOM 20481 C CD2 . TYR G . 178 ? 4.905 -39.860 -74.211 0.00 0 G -ATOM 20482 C CE1 . TYR G . 178 ? 6.503 -37.753 -73.389 0.00 0 G -ATOM 20483 C CE2 . TYR G . 178 ? 5.326 -39.796 -72.893 0.00 0 G -ATOM 20484 C CZ . TYR G . 178 ? 6.124 -38.743 -72.489 0.00 0 G -ATOM 20485 O OH . TYR G . 178 ? 6.540 -38.678 -71.187 0.00 0 G -ATOM 20486 N N . SER G . 179 ? 3.493 -37.382 -78.957 0.00 0 G -ATOM 20487 C CA . SER G . 179 ? 3.420 -37.323 -80.404 0.00 0 G -ATOM 20488 C C . SER G . 179 ? 4.732 -36.870 -81.018 0.00 0 G -ATOM 20489 O O . SER G . 179 ? 5.563 -36.238 -80.357 -1.07 0 G -ATOM 20490 C CB . SER G . 179 ? 2.296 -36.405 -80.847 0.00 0 G -ATOM 20491 O OG . SER G . 179 ? 1.048 -36.983 -80.538 0.00 0 G -ATOM 20492 N N . MET G . 180 ? 4.897 -37.196 -82.295 0.00 0 G -ATOM 20493 C CA . MET G . 180 ? 6.106 -36.871 -83.034 0.00 0 G -ATOM 20494 C C . MET G . 180 ? 5.748 -36.479 -84.443 0.00 0 G -ATOM 20495 O O . MET G . 180 ? 4.801 -37.001 -85.027 0.00 0 G -ATOM 20496 C CB . MET G . 180 ? 7.057 -38.064 -83.072 0.00 0 G -ATOM 20497 C CG . MET G . 180 ? 8.472 -37.729 -83.507 0.00 0 G -ATOM 20498 S SD . MET G . 180 ? 9.338 -39.258 -83.877 0.00 0 G -ATOM 20499 C CE . MET G . 180 ? 10.993 -38.639 -84.144 0.00 0 G -ATOM 20500 N N . SER G . 181 ? 6.513 -35.538 -84.974 0.00 0 G -ATOM 20501 C CA . SER G . 181 ? 6.395 -35.137 -86.357 0.00 0 G -ATOM 20502 C C . SER G . 181 ? 7.731 -35.397 -87.035 0.00 0 G -ATOM 20503 O O . SER G . 181 ? 8.777 -35.060 -86.484 0.00 0 G -ATOM 20504 C CB . SER G . 181 ? 6.054 -33.658 -86.423 0.00 0 G -ATOM 20505 O OG . SER G . 181 ? 5.240 -33.398 -87.540 -1.07 0 G -ATOM 20506 N N . SER G . 182 ? 7.709 -36.019 -88.207 0.00 0 G -ATOM 20507 C CA . SER G . 182 ? 8.940 -36.205 -88.981 0.00 0 G -ATOM 20508 C C . SER G . 182 ? 8.779 -35.701 -90.409 0.00 0 G -ATOM 20509 O O . SER G . 182 ? 7.827 -36.080 -91.106 0.00 0 G -ATOM 20510 C CB . SER G . 182 ? 9.399 -37.662 -88.969 0.00 0 G -ATOM 20511 O OG . SER G . 182 ? 10.656 -37.772 -89.597 0.00 0 G -ATOM 20512 N N . THR G . 183 ? 9.705 -34.841 -90.835 0.00 0 G -ATOM 20513 C CA . THR G . 183 ? 9.611 -34.230 -92.164 0.00 0 G -ATOM 20514 C C . THR G . 183 ? 10.881 -34.365 -93.010 0.00 0 G -ATOM 20515 O O . THR G . 183 ? 11.952 -33.868 -92.636 0.00 0 G -ATOM 20516 C CB . THR G . 183 ? 9.170 -32.756 -92.089 0.00 0 G -ATOM 20517 O OG1 . THR G . 183 ? 7.843 -32.686 -91.553 -5.36 0 G -ATOM 20518 C CG2 . THR G . 183 ? 9.162 -32.136 -93.469 0.00 0 G -ATOM 20519 N N . LEU G . 184 ? 10.735 -35.042 -94.153 0.00 0 G -ATOM 20520 C CA . LEU G . 184 ? 11.766 -35.084 -95.180 0.00 0 G -ATOM 20521 C C . LEU G . 184 ? 11.526 -33.946 -96.164 0.00 0 G -ATOM 20522 O O . LEU G . 184 ? 10.429 -33.816 -96.737 0.00 0 G -ATOM 20523 C CB . LEU G . 184 ? 11.758 -36.427 -95.906 0.00 0 G -ATOM 20524 C CG . LEU G . 184 ? 12.822 -36.659 -96.983 0.00 0 G -ATOM 20525 C CD1 . LEU G . 184 ? 14.229 -36.610 -96.397 0.00 0 G -ATOM 20526 C CD2 . LEU G . 184 ? 12.574 -37.991 -97.666 0.00 0 G -ATOM 20527 N N . THR G . 185 ? 12.556 -33.119 -96.340 0.00 0 G -ATOM 20528 C CA . THR G . 185 ? 12.462 -31.923 -97.166 0.00 0 G -ATOM 20529 C C . THR G . 185 ? 13.542 -31.934 -98.229 0.00 0 G -ATOM 20530 O O . THR G . 185 ? 14.732 -31.824 -97.927 -1.21 0 G -ATOM 20531 C CB . THR G . 185 ? 12.596 -30.641 -96.322 0.00 0 G -ATOM 20532 O OG1 . THR G . 185 ? 11.722 -30.716 -95.185 0.00 0 G -ATOM 20533 C CG2 . THR G . 185 ? 12.268 -29.401 -97.160 0.00 0 G -ATOM 20534 N N . LEU G . 186 ? 13.115 -32.074 -99.476 0.00 0 G -ATOM 20535 C CA . LEU G . 186 ? 14.036 -32.084-100.604 0.00 0 G -ATOM 20536 C C . LEU G . 186 ? 13.681 -30.981-101.608 0.00 0 G -ATOM 20537 O O . LEU G . 186 ? 12.651 -30.300-101.474 -2.95 0 G -ATOM 20538 C CB . LEU G . 186 ? 14.000 -33.447-101.291 0.00 0 G -ATOM 20539 C CG . LEU G . 186 ? 14.083 -34.716-100.442 0.00 0 G -ATOM 20540 C CD1 . LEU G . 186 ? 13.668 -35.920-101.278 0.00 0 G -ATOM 20541 C CD2 . LEU G . 186 ? 15.476 -34.913 -99.861 0.00 0 G -ATOM 20542 N N . THR G . 187 ? 14.534 -30.796-102.610 -2.19 0 G -ATOM 20543 C CA . THR G . 187 ? 14.195 -29.901-103.707 0.00 0 G -ATOM 20544 C C . THR G . 187 ? 13.184 -30.627-104.582 0.00 0 G -ATOM 20545 O O . THR G . 187 ? 13.211 -31.858-104.663 0.00 0 G -ATOM 20546 C CB . THR G . 187 ? 15.428 -29.495-104.537 0.00 0 G -ATOM 20547 O OG1 . THR G . 187 ? 16.076 -30.665-105.050 -1.07 0 G -ATOM 20548 C CG2 . THR G . 187 ? 16.418 -28.701-103.690 0.00 0 G -ATOM 20549 N N . LYS G . 188 ? 12.283 -29.875-105.211 0.00 0 G -ATOM 20550 C CA . LYS G . 188 ? 11.302 -30.461-106.128 0.00 0 G -ATOM 20551 C C . LYS G . 188 ? 11.949 -31.368-107.183 0.00 0 G -ATOM 20552 O O . LYS G . 188 ? 11.443 -32.457-107.452 0.00 0 G -ATOM 20553 C CB . LYS G . 188 ? 10.460 -29.373-106.786 0.00 0 G -ATOM 20554 C CG . LYS G . 188 ? 9.532 -29.847-107.886 0.00 0 G -ATOM 20555 C CD . LYS G . 188 ? 8.883 -28.644-108.539 0.00 0 G -ATOM 20556 C CE . LYS G . 188 ? 8.451 -28.919-109.970 0.00 0 G -ATOM 20557 N NZ . LYS G . 188 ? 8.023 -27.649-110.625 0.00 0 G -ATOM 20558 N N . ASP G . 189 ? 13.072 -30.933-107.755 0.00 0 G -ATOM 20559 C CA . ASP G . 189 ? 13.739 -31.706-108.805 0.00 0 G -ATOM 20560 C C . ASP G . 189 ? 14.366 -33.012-108.320 0.00 0 G -ATOM 20561 O O . ASP G . 189 ? 14.437 -33.975-109.084 -3.62 0 G -ATOM 20562 C CB . ASP G . 189 ? 14.748 -30.850-109.576 0.00 0 G -ATOM 20563 C CG . ASP G . 189 ? 14.070 -29.742-110.379 0.00 0 G -ATOM 20564 O OD1 . ASP G . 189 ? 13.749 -28.694-109.773 0.00 0 G -ATOM 20565 O OD2 . ASP G . 189 ? 13.848 -29.918-111.605 -2.28 0 G -ATOM 20566 N N . GLU G . 190 ? 14.806 -33.046-107.061 -1.09 0 G -ATOM 20567 C CA . GLU G . 190 ? 15.272 -34.293-106.435 0.00 0 G -ATOM 20568 C C . GLU G . 190 ? 14.106 -35.203-106.053 0.00 0 G -ATOM 20569 O O . GLU G . 190 ? 14.225 -36.431-106.052 0.00 0 G -ATOM 20570 C CB . GLU G . 190 ? 16.147 -34.017-105.205 0.00 0 G -ATOM 20571 C CG . GLU G . 190 ? 17.631 -34.295-105.423 0.00 0 G -ATOM 20572 C CD . GLU G . 190 ? 17.919 -35.765-105.706 0.00 0 G -ATOM 20573 O OE1 . GLU G . 190 ? 17.478 -36.630-104.922 -0.14 0 G -ATOM 20574 O OE2 . GLU G . 190 ? 18.585 -36.061-106.722 -2.28 0 G -ATOM 20575 N N . TYR G . 191 ? 12.977 -34.584-105.736 0.00 0 G -ATOM 20576 C CA . TYR G . 191 ? 11.793 -35.310-105.329 0.00 0 G -ATOM 20577 C C . TYR G . 191 ? 11.165 -36.051-106.511 0.00 0 G -ATOM 20578 O O . TYR G . 191 ? 10.501 -37.072-106.318 0.00 0 G -ATOM 20579 C CB . TYR G . 191 ? 10.810 -34.355-104.642 0.00 0 G -ATOM 20580 C CG . TYR G . 191 ? 9.403 -34.881-104.472 0.00 0 G -ATOM 20581 C CD1 . TYR G . 191 ? 9.090 -35.807-103.473 0.00 0 G -ATOM 20582 C CD2 . TYR G . 191 ? 8.375 -34.438-105.300 0.00 0 G -ATOM 20583 C CE1 . TYR G . 191 ? 7.796 -36.285-103.316 0.00 0 G -ATOM 20584 C CE2 . TYR G . 191 ? 7.083 -34.908-105.151 0.00 0 G -ATOM 20585 C CZ . TYR G . 191 ? 6.801 -35.825-104.161 0.00 0 G -ATOM 20586 O OH . TYR G . 191 ? 5.515 -36.274-104.027 -1.48 0 G -ATOM 20587 N N . GLU G . 192 ? 11.392 -35.562-107.730 0.00 0 G -ATOM 20588 C CA . GLU G . 192 ? 10.799 -36.191-108.921 0.00 0 G -ATOM 20589 C C . GLU G . 192 ? 11.681 -37.276-109.537 0.00 0 G -ATOM 20590 O O . GLU G . 192 ? 11.270 -37.981-110.457 -4.69 0 G -ATOM 20591 C CB . GLU G . 192 ? 10.380 -35.147-109.952 0.00 0 G -ATOM 20592 C CG . GLU G . 192 ? 9.259 -34.266-109.426 0.00 0 G -ATOM 20593 C CD . GLU G . 192 ? 8.780 -33.241-110.427 0.00 0 G -ATOM 20594 O OE1 . GLU G . 192 ? 9.606 -32.756-111.237 -2.28 0 G -ATOM 20595 O OE2 . GLU G . 192 ? 7.570 -32.922-110.393 -1.21 0 G -ATOM 20596 N N . ARG G . 193 ? 12.886 -37.415-109.003 0.00 0 G -ATOM 20597 C CA . ARG G . 193 ? 13.774 -38.502-109.387 0.00 0 G -ATOM 20598 C C . ARG G . 193 ? 13.480 -39.772-108.615 0.00 0 G -ATOM 20599 O O . ARG G . 193 ? 14.209 -40.744-108.742 -2.95 0 G -ATOM 20600 C CB . ARG G . 193 ? 15.227 -38.102-109.165 0.00 0 G -ATOM 20601 C CG . ARG G . 193 ? 15.718 -37.110-110.186 0.00 0 G -ATOM 20602 C CD . ARG G . 193 ? 16.923 -36.341-109.693 0.00 0 G -ATOM 20603 N NE . ARG G . 193 ? 17.397 -35.475-110.762 -0.42 0 G -ATOM 20604 C CZ . ARG G . 193 ? 18.408 -35.757-111.571 0.00 0 G -ATOM 20605 N NH1 . ARG G . 193 ? 19.102 -36.880-111.445 0.00 0 G -ATOM 20606 N NH2 . ARG G . 193 ? 18.738 -34.891-112.506 0.00 0 G -ATOM 20607 N N . HIS G . 194 ? 12.425 -39.770-107.809 0.00 0 G -ATOM 20608 C CA . HIS G . 194 ? 12.117 -40.927-106.973 0.00 0 G -ATOM 20609 C C . HIS G . 194 ? 10.664 -41.231-106.938 0.00 0 G -ATOM 20610 O O . HIS G . 194 ? 9.836 -40.333-107.101 0.00 0 G -ATOM 20611 C CB . HIS G . 194 ? 12.640 -40.704-105.568 0.00 0 G -ATOM 20612 C CG . HIS G . 194 ? 14.100 -40.340-105.525 0.00 0 G -ATOM 20613 N ND1 . HIS G . 194 ? 15.071 -41.224-105.814 -1.51 0 G -ATOM 20614 C CD2 . HIS G . 194 ? 14.733 -39.131-105.241 0.00 0 G -ATOM 20615 C CE1 . HIS G . 194 ? 16.265 -40.617-105.705 0.00 0 G -ATOM 20616 N NE2 . HIS G . 194 ? 16.054 -39.335-105.354 -2.19 0 G -ATOM 20617 N N . ASN G . 195 ? 10.331 -42.501-106.725 -1.09 0 G -ATOM 20618 C CA . ASN G . 195 ? 8.929 -42.904-106.729 0.00 0 G -ATOM 20619 C C . ASN G . 195 ? 8.315 -43.091-105.347 0.00 0 G -ATOM 20620 O O . ASN G . 195 ? 7.220 -42.602-105.087 0.00 0 G -ATOM 20621 C CB . ASN G . 195 ? 8.715 -44.161-107.582 0.00 0 G -ATOM 20622 C CG . ASN G . 195 ? 7.259 -44.613-107.613 0.00 0 G -ATOM 20623 O OD1 . ASN G . 195 ? 6.338 -43.817-107.823 0.00 0 G -ATOM 20624 N ND2 . ASN G . 195 ? 7.048 -45.903-107.403 0.00 0 G -ATOM 20625 N N . SER G . 196 ? 9.005 -43.804-104.467 0.00 0 G -ATOM 20626 C CA . SER G . 196 ? 8.391 -44.199-103.206 0.00 0 G -ATOM 20627 C C . SER G . 196 ? 9.069 -43.602-101.993 0.00 0 G -ATOM 20628 O O . SER G . 196 ? 10.284 -43.688-101.849 0.00 0 G -ATOM 20629 C CB . SER G . 196 ? 8.339 -45.721-103.081 0.00 0 G -ATOM 20630 O OG . SER G . 196 ? 9.612 -46.255-102.789 -0.95 0 G -ATOM 20631 N N . TYR G . 197 ? 8.258 -43.002-101.127 0.00 0 G -ATOM 20632 C CA . TYR G . 197 ? 8.711 -42.437 -99.865 0.00 0 G -ATOM 20633 C C . TYR G . 197 ? 8.002 -43.167 -98.739 0.00 0 G -ATOM 20634 O O . TYR G . 197 ? 6.774 -43.295 -98.751 0.00 0 G -ATOM 20635 C CB . TYR G . 197 ? 8.417 -40.932 -99.822 0.00 0 G -ATOM 20636 C CG . TYR G . 197 ? 9.079 -40.193-100.957 0.00 0 G -ATOM 20637 C CD1 . TYR G . 197 ? 8.439 -40.051-102.184 0.00 0 G -ATOM 20638 C CD2 . TYR G . 197 ? 10.367 -39.668-100.813 0.00 0 G -ATOM 20639 C CE1 . TYR G . 197 ? 9.054 -39.395-103.235 0.00 0 G -ATOM 20640 C CE2 . TYR G . 197 ? 10.996 -39.012-101.860 0.00 0 G -ATOM 20641 C CZ . TYR G . 197 ? 10.333 -38.881-103.068 0.00 0 G -ATOM 20642 O OH . TYR G . 197 ? 10.945 -38.235-104.111 0.00 0 G -ATOM 20643 N N . THR G . 198 ? 8.771 -43.672 -97.781 0.00 0 G -ATOM 20644 C CA . THR G . 198 ? 8.188 -44.438 -96.679 0.00 0 G -ATOM 20645 C C . THR G . 198 ? 8.837 -44.030 -95.339 0.00 0 G -ATOM 20646 O O . THR G . 198 ? 10.061 -43.898 -95.267 0.00 0 G -ATOM 20647 C CB . THR G . 198 ? 8.311 -45.976 -96.918 0.00 0 G -ATOM 20648 O OG1 . THR G . 198 ? 9.557 -46.456 -96.406 -3.21 0 G -ATOM 20649 C CG2 . THR G . 198 ? 8.243 -46.347 -98.395 0.00 0 G -ATOM 20650 N N . CYS G . 199 ? 8.035 -43.802 -94.294 0.00 0 G -ATOM 20651 C CA . CYS G . 199 ? 8.604 -43.699 -92.933 0.00 0 G -ATOM 20652 C C . CYS G . 199 ? 8.347 -44.986 -92.177 0.00 0 G -ATOM 20653 O O . CYS G . 199 ? 7.244 -45.520 -92.241 0.00 0 G -ATOM 20654 C CB . CYS G . 199 ? 8.096 -42.479 -92.135 0.00 0 G -ATOM 20655 S SG . CYS G . 199 ? 6.374 -42.014 -92.421 0.00 0 G -ATOM 20656 N N . GLU G . 200 ? 9.383 -45.493 -91.506 0.00 0 G -ATOM 20657 C CA . GLU G . 200 ? 9.299 -46.683 -90.663 0.00 0 G -ATOM 20658 C C . GLU G . 200 ? 9.477 -46.278 -89.203 0.00 0 G -ATOM 20659 O O . GLU G . 200 ? 10.536 -45.778 -88.816 0.00 0 G -ATOM 20660 C CB . GLU G . 200 ? 10.402 -47.684 -91.012 0.00 0 G -ATOM 20661 C CG . GLU G . 200 ? 10.387 -48.252 -92.423 0.00 0 G -ATOM 20662 C CD . GLU G . 200 ? 11.278 -49.489 -92.569 0.00 0 G -ATOM 20663 O OE1 . GLU G . 200 ? 12.064 -49.784 -91.634 -1.88 0 G -ATOM 20664 O OE2 . GLU G . 200 ? 11.194 -50.171 -93.624 0.00 0 G -ATOM 20665 N N . ALA G . 201 ? 8.454 -46.512 -88.389 0.00 0 G -ATOM 20666 C CA . ALA G . 201 ? 8.542 -46.229 -86.956 0.00 0 G -ATOM 20667 C C . ALA G . 201 ? 8.898 -47.468 -86.143 0.00 0 G -ATOM 20668 O O . ALA G . 201 ? 8.173 -48.462 -86.157 0.00 0 G -ATOM 20669 C CB . ALA G . 201 ? 7.237 -45.632 -86.455 0.00 0 G -ATOM 20670 N N . THR G . 202 ? 10.020 -47.408 -85.442 0.00 0 G -ATOM 20671 C CA . THR G . 202 ? 10.417 -48.492 -84.569 0.00 0 G -ATOM 20672 C C . THR G . 202 ? 10.073 -48.112 -83.133 0.00 0 G -ATOM 20673 O O . THR G . 202 ? 10.881 -47.509 -82.412 -2.14 0 G -ATOM 20674 C CB . THR G . 202 ? 11.917 -48.852 -84.711 0.00 0 G -ATOM 20675 O OG1 . THR G . 202 ? 12.191 -49.269 -86.053 -2.95 0 G -ATOM 20676 C CG2 . THR G . 202 ? 12.302 -49.991 -83.760 0.00 0 G -ATOM 20677 N N . HIS G . 203 ? 8.846 -48.440 -82.745 0.00 0 G -ATOM 20678 C CA . HIS G . 203 ? 8.423 -48.389 -81.354 0.00 0 G -ATOM 20679 C C . HIS G . 203 ? 8.341 -49.812 -80.889 0.00 0 G -ATOM 20680 O O . HIS G . 203 ? 8.261 -50.725 -81.720 -2.14 0 G -ATOM 20681 C CB . HIS G . 203 ? 7.070 -47.703 -81.237 0.00 0 G -ATOM 20682 C CG . HIS G . 203 ? 6.726 -47.271 -79.837 0.00 0 G -ATOM 20683 N ND1 . HIS G . 203 ? 5.519 -47.488 -79.293 0.00 0 G -ATOM 20684 C CD2 . HIS G . 203 ? 7.490 -46.623 -78.864 0.00 0 G -ATOM 20685 C CE1 . HIS G . 203 ? 5.502 -46.997 -78.039 0.00 0 G -ATOM 20686 N NE2 . HIS G . 203 ? 6.711 -46.471 -77.780 -1.09 0 G -ATOM 20687 N N . LYS G . 204 ? 8.363 -50.042 -79.579 0.00 0 G -ATOM 20688 C CA . LYS G . 204 ? 8.389 -51.423 -79.102 0.00 0 G -ATOM 20689 C C . LYS G . 204 ? 7.049 -52.020 -78.646 0.00 0 G -ATOM 20690 O O . LYS G . 204 ? 7.002 -53.002 -77.909 -2.55 0 G -ATOM 20691 C CB . LYS G . 204 ? 9.553 -51.662 -78.142 0.00 0 G -ATOM 20692 C CG . LYS G . 204 ? 10.804 -52.062 -78.915 0.00 0 G -ATOM 20693 C CD . LYS G . 204 ? 12.077 -51.465 -78.342 0.00 0 G -ATOM 20694 C CE . LYS G . 204 ? 13.186 -51.489 -79.381 0.00 0 G -ATOM 20695 N NZ . LYS G . 204 ? 14.460 -50.940 -78.846 0.00 0 G -ATOM 20696 N N . THR G . 205 ? 5.964 -51.429 -79.138 0.00 0 G -ATOM 20697 C CA . THR G . 205 ? 4.640 -52.045 -79.082 0.00 0 G -ATOM 20698 C C . THR G . 205 ? 4.480 -53.012 -80.258 0.00 0 G -ATOM 20699 O O . THR G . 205 ? 3.370 -53.446 -80.576 -0.54 0 G -ATOM 20700 C CB . THR G . 205 ? 3.516 -50.986 -79.142 0.00 0 G -ATOM 20701 O OG1 . THR G . 205 ? 3.615 -50.232 -80.359 0.00 0 G -ATOM 20702 C CG2 . THR G . 205 ? 3.607 -50.052 -77.953 0.00 0 G -ATOM 20703 N N . SER G . 206 ? 5.606 -53.330 -80.898 0.00 0 G -ATOM 20704 C CA . SER G . 206 ? 5.664 -54.151 -82.103 0.00 0 G -ATOM 20705 C C . SER G . 206 ? 7.127 -54.419 -82.422 0.00 0 G -ATOM 20706 O O . SER G . 206 ? 7.987 -53.559 -82.200 -1.07 0 G -ATOM 20707 C CB . SER G . 206 ? 5.013 -53.421 -83.280 0.00 0 G -ATOM 20708 O OG . SER G . 206 ? 5.137 -54.166 -84.479 -0.40 0 G -ATOM 20709 N N . THR G . 207 ? 7.417 -55.608 -82.937 -2.19 0 G -ATOM 20710 C CA . THR G . 207 ? 8.787 -55.933 -83.341 0.00 0 G -ATOM 20711 C C . THR G . 207 ? 9.027 -55.678 -84.825 0.00 0 G -ATOM 20712 O O . THR G . 207 ? 10.156 -55.451 -85.234 -4.69 0 G -ATOM 20713 C CB . THR G . 207 ? 9.187 -57.369 -82.966 0.00 0 G -ATOM 20714 O OG1 . THR G . 207 ? 8.045 -58.230 -83.091 -3.62 0 G -ATOM 20715 C CG2 . THR G . 207 ? 9.708 -57.414 -81.528 0.00 0 G -ATOM 20716 N N . SER G . 208 ? 7.968 -55.716 -85.626 -1.09 0 G -ATOM 20717 C CA . SER G . 208 ? 8.056 -55.254 -87.005 0.00 0 G -ATOM 20718 C C . SER G . 208 ? 7.765 -53.756 -87.024 0.00 0 G -ATOM 20719 O O . SER G . 208 ? 6.933 -53.287 -86.254 0.00 0 G -ATOM 20720 C CB . SER G . 208 ? 7.080 -56.009 -87.916 0.00 0 G -ATOM 20721 O OG . SER G . 208 ? 5.742 -55.619 -87.672 -0.81 0 G -ATOM 20722 N N . PRO G . 209 ? 8.445 -53.002 -87.905 0.00 0 G -ATOM 20723 C CA . PRO G . 209 ? 8.278 -51.552 -87.957 0.00 0 G -ATOM 20724 C C . PRO G . 209 ? 6.854 -51.176 -88.345 0.00 0 G -ATOM 20725 O O . PRO G . 209 ? 6.162 -51.978 -88.970 0.00 0 G -ATOM 20726 C CB . PRO G . 209 ? 9.230 -51.129 -89.082 0.00 0 G -ATOM 20727 C CG . PRO G . 209 ? 10.152 -52.284 -89.283 0.00 0 G -ATOM 20728 C CD . PRO G . 209 ? 9.315 -53.483 -88.990 0.00 0 G -ATOM 20729 N N . ILE G . 210 ? 6.403 -49.985 -87.971 0.00 0 G -ATOM 20730 C CA . ILE G . 210 ? 5.147 -49.518 -88.524 0.00 0 G -ATOM 20731 C C . ILE G . 210 ? 5.450 -48.658 -89.750 0.00 0 G -ATOM 20732 O O . ILE G . 210 ? 6.063 -47.600 -89.627 0.00 0 G -ATOM 20733 C CB . ILE G . 210 ? 4.255 -48.802 -87.496 0.00 0 G -ATOM 20734 C CG1 . ILE G . 210 ? 4.025 -49.713 -86.274 0.00 0 G -ATOM 20735 C CG2 . ILE G . 210 ? 2.936 -48.415 -88.160 0.00 0 G -ATOM 20736 C CD1 . ILE G . 210 ? 3.209 -49.118 -85.134 0.00 0 G -ATOM 20737 N N . VAL G . 211 ? 5.038 -49.140 -90.923 -0.84 0 G -ATOM 20738 C CA . VAL G . 211 ? 5.428 -48.549 -92.204 0.00 0 G -ATOM 20739 C C . VAL G . 211 ? 4.245 -47.959 -92.975 0.00 0 G -ATOM 20740 O O . VAL G . 211 ? 3.376 -48.689 -93.454 -1.88 0 G -ATOM 20741 C CB . VAL G . 211 ? 6.120 -49.587 -93.124 0.00 0 G -ATOM 20742 C CG1 . VAL G . 211 ? 6.616 -48.918 -94.397 0.00 0 G -ATOM 20743 C CG2 . VAL G . 211 ? 7.264 -50.303 -92.408 0.00 0 G -ATOM 20744 N N . LYS G . 212 ? 4.210 -46.640 -93.098 0.00 0 G -ATOM 20745 C CA . LYS G . 212 ? 3.269 -46.003 -94.004 0.00 0 G -ATOM 20746 C C . LYS G . 212 ? 4.048 -45.400 -95.161 0.00 0 G -ATOM 20747 O O . LYS G . 212 ? 5.233 -45.073 -95.025 0.00 0 G -ATOM 20748 C CB . LYS G . 212 ? 2.405 -44.975 -93.281 0.00 0 G -ATOM 20749 C CG . LYS G . 212 ? 1.441 -45.591 -92.270 0.00 0 G -ATOM 20750 C CD . LYS G . 212 ? 0.267 -46.320 -92.922 0.00 0 G -ATOM 20751 C CE . LYS G . 212 ? -0.531 -47.117 -91.892 0.00 0 G -ATOM 20752 N NZ . LYS G . 212 ? -1.632 -47.913 -92.508 0.00 0 G -ATOM 20753 N N . SER G . 213 ? 3.393 -45.260 -96.306 -0.42 0 G -ATOM 20754 C CA . SER G . 213 ? 4.137 -45.173 -97.549 0.00 0 G -ATOM 20755 C C . SER G . 213 ? 3.429 -44.374 -98.650 0.00 0 G -ATOM 20756 O O . SER G . 213 ? 2.209 -44.453 -98.795 -4.02 0 G -ATOM 20757 C CB . SER G . 213 ? 4.449 -46.593 -98.018 0.00 0 G -ATOM 20758 O OG . SER G . 213 ? 5.327 -46.581 -99.113 -1.21 0 G -ATOM 20759 N N . PHE G . 214 ? 4.205 -43.595 -99.407 0.00 0 G -ATOM 20760 C CA . PHE G . 214 ? 3.678 -42.810-100.520 0.00 0 G -ATOM 20761 C C . PHE G . 214 ? 4.437 -43.121-101.805 0.00 0 G -ATOM 20762 O O . PHE G . 214 ? 5.663 -43.179-101.821 0.00 0 G -ATOM 20763 C CB . PHE G . 214 ? 3.702 -41.301-100.227 0.00 0 G -ATOM 20764 C CG . PHE G . 214 ? 3.187 -40.454-101.367 0.00 0 G -ATOM 20765 C CD1 . PHE G . 214 ? 1.825 -40.412-101.674 0.00 0 G -ATOM 20766 C CD2 . PHE G . 214 ? 4.061 -39.700-102.150 0.00 0 G -ATOM 20767 C CE1 . PHE G . 214 ? 1.344 -39.634-102.736 0.00 0 G -ATOM 20768 C CE2 . PHE G . 214 ? 3.585 -38.923-103.214 0.00 0 G -ATOM 20769 C CZ . PHE G . 214 ? 2.225 -38.894-103.510 0.00 0 G -ATOM 20770 N N . ASN G . 215 ? 3.683 -43.322-102.878 0.00 0 G -ATOM 20771 C CA . ASN G . 215 ? 4.244 -43.626-104.174 0.00 0 G -ATOM 20772 C C . ASN G . 215 ? 3.822 -42.575-105.171 0.00 0 G -ATOM 20773 O O . ASN G . 215 ? 2.627 -42.384-105.436 -1.07 0 G -ATOM 20774 C CB . ASN G . 215 ? 3.792 -45.004-104.621 0.00 0 G -ATOM 20775 C CG . ASN G . 215 ? 4.463 -46.108-103.836 0.00 0 G -ATOM 20776 O OD1 . ASN G . 215 ? 5.685 -46.114-103.670 -3.21 0 G -ATOM 20777 N ND2 . ASN G . 215 ? 3.669 -47.059-103.355 0.00 0 G -ATOM 20778 N N . ARG G . 216 ? 4.814 -41.895-105.727 0.00 0 G -ATOM 20779 C CA . ARG G . 216 ? 4.570 -40.703-106.503 0.00 0 G -ATOM 20780 C C . ARG G . 216 ? 3.742 -40.997-107.746 0.00 0 G -ATOM 20781 O O . ARG G . 216 ? 2.867 -40.213-108.115 -1.62 0 G -ATOM 20782 C CB . ARG G . 216 ? 5.896 -40.025-106.850 0.00 0 G -ATOM 20783 C CG . ARG G . 216 ? 5.823 -38.510-106.944 0.00 0 G -ATOM 20784 C CD . ARG G . 216 ? 7.207 -37.914-107.062 0.00 0 G -ATOM 20785 N NE . ARG G . 216 ? 8.003 -38.646-108.034 0.00 0 G -ATOM 20786 C CZ . ARG G . 216 ? 7.931 -38.467-109.351 0.00 0 G -ATOM 20787 N NH1 . ARG G . 216 ? 7.101 -37.556-109.860 0.00 0 G -ATOM 20788 N NH2 . ARG G . 216 ? 8.694 -39.202-110.158 -2.35 0 G -ATOM 20789 N N . ASN G . 217 ? 3.998 -42.148-108.358 0.00 0 G -ATOM 20790 C CA . ASN G . 217 ? 3.360 -42.535-109.614 0.00 0 G -ATOM 20791 C C . ASN G . 217 ? 2.111 -43.395-109.482 0.00 0 G -ATOM 20792 O O . ASN G . 217 ? 1.501 -43.767-110.478 -2.95 0 G -ATOM 20793 C CB . ASN G . 217 ? 4.377 -43.245-110.497 0.00 0 G -ATOM 20794 C CG . ASN G . 217 ? 5.564 -42.365-110.831 0.00 0 G -ATOM 20795 O OD1 . ASN G . 217 ? 6.699 -42.691-110.479 -2.95 0 G -ATOM 20796 N ND2 . ASN G . 217 ? 5.308 -41.237-111.499 0.00 0 G -ATOM 20797 N N . GLU G . 218 ? 1.726 -43.712-108.256 -1.09 0 G -ATOM 20798 C CA . GLU G . 218 ? 0.540 -44.513-108.020 0.00 0 G -ATOM 20799 C C . GLU G . 218 ? -0.693 -43.673-108.302 0.00 0 G -ATOM 20800 O O . GLU G . 218 ? -0.736 -42.507-107.934 -4.29 0 G -ATOM 20801 C CB . GLU G . 218 ? 0.534 -45.007-106.580 0.00 0 G -ATOM 20802 C CG . GLU G . 218 ? -0.745 -45.701-106.161 0.00 0 G -ATOM 20803 C CD . GLU G . 218 ? -0.638 -46.301-104.786 0.00 0 G -ATOM 20804 O OE1 . GLU G . 218 ? 0.483 -46.317-104.234 -4.02 0 G -ATOM 20805 O OE2 . GLU G . 218 ? -1.674 -46.752-104.257 -1.62 0 G -ATOM 20806 N N . CYS G . 219 ? -1.691 -44.250-108.959 0.00 0 G -ATOM 20807 C CA . CYS G . 219 ? -2.881 -43.473-109.266 0.00 0 G -ATOM 20808 C C . CYS G . 219 ? -4.198 -44.189-109.027 0.00 0 G -ATOM 20809 O O . CYS G . 219 ? -4.658 -44.927-109.879 -0.14 0 G -ATOM 20810 C CB . CYS G . 219 ? -2.819 -42.943-110.692 0.00 0 G -ATOM 20811 S SG . CYS G . 219 ? -3.836 -41.470-110.855 0.00 0 G -ATOM 20812 N N . GLN H . 1 ? 1.687 -10.254 -53.277 -0.59 0 H -ATOM 20813 C CA . GLN H . 1 ? 2.275 -8.949 -53.668 0.00 0 H -ATOM 20814 C C . GLN H . 1 ? 3.753 -8.987 -54.109 0.00 0 H -ATOM 20815 O O . GLN H . 1 ? 4.175 -8.116 -54.878 -3.21 0 H -ATOM 20816 C CB . GLN H . 1 ? 2.082 -7.930 -52.551 0.00 0 H -ATOM 20817 C CG . GLN H . 1 ? 0.768 -7.177 -52.640 0.00 0 H -ATOM 20818 C CD . GLN H . 1 ? 0.608 -6.133 -51.542 0.00 0 H -ATOM 20819 O OE1 . GLN H . 1 ? 1.471 -5.981 -50.669 -1.88 0 H -ATOM 20820 N NE2 . GLN H . 1 ? -0.508 -5.405 -51.580 0.00 0 H -ATOM 20821 N N . VAL H . 2 ? 4.538 -9.963 -53.639 -3.28 0 H -ATOM 20822 C CA . VAL H . 2 ? 5.968 -10.047 -54.028 0.00 0 H -ATOM 20823 C C . VAL H . 2 ? 6.154 -10.521 -55.484 0.00 0 H -ATOM 20824 O O . VAL H . 2 ? 5.944 -11.699 -55.788 -0.81 0 H -ATOM 20825 C CB . VAL H . 2 ? 6.807 -10.912 -53.051 0.00 0 H -ATOM 20826 C CG1 . VAL H . 2 ? 8.193 -11.180 -53.619 0.00 0 H -ATOM 20827 C CG2 . VAL H . 2 ? 6.944 -10.224 -51.704 0.00 0 H -ATOM 20828 N N . HIS H . 3 ? 6.560 -9.601 -56.367 0.00 0 H -ATOM 20829 C CA . HIS H . 3 ? 6.559 -9.847 -57.817 0.00 0 H -ATOM 20830 C C . HIS H . 3 ? 7.735 -9.282 -58.557 0.00 0 H -ATOM 20831 O O . HIS H . 3 ? 8.148 -8.147 -58.313 0.00 0 H -ATOM 20832 C CB . HIS H . 3 ? 5.268 -9.321 -58.447 0.00 0 H -ATOM 20833 C CG . HIS H . 3 ? 5.146 -9.624 -59.925 0.00 0 H -ATOM 20834 N ND1 . HIS H . 3 ? 4.949 -10.869 -60.395 -1.26 0 H -ATOM 20835 C CD2 . HIS H . 3 ? 5.221 -8.792 -61.038 0.00 0 H -ATOM 20836 C CE1 . HIS H . 3 ? 4.897 -10.839 -61.737 0.00 0 H -ATOM 20837 N NE2 . HIS H . 3 ? 5.063 -9.567 -62.129 0.00 0 H -ATOM 20838 N N . LEU H . 4 ? 8.258 -10.073 -59.493 0.00 0 H -ATOM 20839 C CA . LEU H . 4 ? 9.337 -9.646 -60.395 0.00 0 H -ATOM 20840 C C . LEU H . 4 ? 8.901 -9.613 -61.869 0.00 0 H -ATOM 20841 O O . LEU H . 4 ? 8.792 -10.670 -62.497 0.00 0 H -ATOM 20842 C CB . LEU H . 4 ? 10.543 -10.581 -60.260 0.00 0 H -ATOM 20843 C CG . LEU H . 4 ? 11.339 -10.527 -58.966 0.00 0 H -ATOM 20844 C CD1 . LEU H . 4 ? 12.358 -11.648 -58.962 0.00 0 H -ATOM 20845 C CD2 . LEU H . 4 ? 12.025 -9.177 -58.813 0.00 0 H -ATOM 20846 N N . GLN H . 5 ? 8.681 -8.414 -62.422 0.00 0 H -ATOM 20847 C CA . GLN H . 5 ? 8.172 -8.268 -63.801 0.00 0 H -ATOM 20848 C C . GLN H . 5 ? 9.256 -7.975 -64.842 0.00 0 H -ATOM 20849 O O . GLN H . 5 ? 9.763 -6.860 -64.907 -0.14 0 H -ATOM 20850 C CB . GLN H . 5 ? 7.051 -7.213 -63.859 0.00 0 H -ATOM 20851 C CG . GLN H . 5 ? 6.467 -6.928 -65.242 0.00 0 H -ATOM 20852 C CD . GLN H . 5 ? 5.953 -8.168 -65.965 0.00 0 H -ATOM 20853 O OE1 . GLN H . 5 ? 5.510 -9.135 -65.345 0.00 0 H -ATOM 20854 N NE2 . GLN H . 5 ? 6.007 -8.138 -67.291 0.00 0 H -ATOM 20855 N N . GLN H . 6 ? 9.584 -8.974 -65.662 0.00 0 H -ATOM 20856 C CA . GLN H . 6 ? 10.655 -8.859 -66.664 0.00 0 H -ATOM 20857 C C . GLN H . 6 ? 10.169 -8.285 -67.985 0.00 0 H -ATOM 20858 O O . GLN H . 6 ? 8.995 -8.415 -68.333 0.00 0 H -ATOM 20859 C CB . GLN H . 6 ? 11.305 -10.222 -66.941 0.00 0 H -ATOM 20860 C CG . GLN H . 6 ? 11.789 -10.952 -65.705 0.00 0 H -ATOM 20861 C CD . GLN H . 6 ? 12.814 -12.024 -66.006 0.00 0 H -ATOM 20862 O OE1 . GLN H . 6 ? 13.693 -11.844 -66.848 0.00 0 H -ATOM 20863 N NE2 . GLN H . 6 ? 12.722 -13.142 -65.300 0.00 0 H -ATOM 20864 N N . SER H . 7 ? 11.096 -7.680 -68.728 0.00 0 H -ATOM 20865 C CA . SER H . 7 ? 10.832 -7.115 -70.061 0.00 0 H -ATOM 20866 C C . SER H . 7 ? 10.513 -8.175 -71.123 0.00 0 H -ATOM 20867 O O . SER H . 7 ? 11.042 -9.293 -71.071 0.00 0 H -ATOM 20868 C CB . SER H . 7 ? 12.031 -6.283 -70.511 0.00 0 H -ATOM 20869 O OG . SER H . 7 ? 13.238 -6.997 -70.306 0.00 0 H -ATOM 20870 N N . GLY H . 8 ? 9.662 -7.799 -72.088 -0.84 0 H -ATOM 20871 C CA . GLY H . 8 ? 9.198 -8.678 -73.188 0.00 0 H -ATOM 20872 C C . GLY H . 8 ? 10.257 -9.308 -74.086 0.00 0 H -ATOM 20873 O O . GLY H . 8 ? 11.452 -9.021 -73.958 -1.07 0 H -ATOM 20874 N N . ALA H . 9 ? 9.819 -10.174 -75.000 0.00 0 H -ATOM 20875 C CA . ALA H . 9 ? 10.752 -10.941 -75.845 0.00 0 H -ATOM 20876 C C . ALA H . 9 ? 11.537 -10.081 -76.857 0.00 0 H -ATOM 20877 O O . ALA H . 9 ? 10.962 -9.238 -77.548 0.00 0 H -ATOM 20878 C CB . ALA H . 9 ? 10.020 -12.071 -76.546 0.00 0 H -ATOM 20879 N N . GLU H . 10 ? 12.847 -10.308 -76.940 0.00 0 H -ATOM 20880 C CA . GLU H . 10 ? 13.708 -9.534 -77.832 0.00 0 H -ATOM 20881 C C . GLU H . 10 ? 14.388 -10.336 -78.952 0.00 0 H -ATOM 20882 O O . GLU H . 10 ? 14.815 -11.474 -78.751 0.00 0 H -ATOM 20883 C CB . GLU H . 10 ? 14.747 -8.760 -77.030 0.00 0 H -ATOM 20884 C CG . GLU H . 10 ? 14.174 -7.549 -76.322 0.00 0 H -ATOM 20885 C CD . GLU H . 10 ? 15.252 -6.589 -75.875 0.00 0 H -ATOM 20886 O OE1 . GLU H . 10 ? 15.807 -5.871 -76.734 0.00 0 H -ATOM 20887 O OE2 . GLU H . 10 ? 15.548 -6.553 -74.663 -0.14 0 H -ATOM 20888 N N . LEU H . 11 ? 14.494 -9.700 -80.123 -2.19 0 H -ATOM 20889 C CA . LEU H . 11 ? 15.019 -10.308 -81.352 0.00 0 H -ATOM 20890 C C . LEU H . 11 ? 16.221 -9.504 -81.844 0.00 0 H -ATOM 20891 O O . LEU H . 11 ? 16.072 -8.341 -82.218 0.00 0 H -ATOM 20892 C CB . LEU H . 11 ? 13.920 -10.346 -82.428 0.00 0 H -ATOM 20893 C CG . LEU H . 11 ? 12.546 -10.906 -81.998 0.00 0 H -ATOM 20894 C CD1 . LEU H . 11 ? 11.394 -10.381 -82.846 0.00 0 H -ATOM 20895 C CD2 . LEU H . 11 ? 12.554 -12.427 -81.978 0.00 0 H -ATOM 20896 N N . MET H . 12 ? 17.400 -10.131 -81.843 0.00 0 H -ATOM 20897 C CA . MET H . 12 ? 18.677 -9.441 -82.064 0.00 0 H -ATOM 20898 C C . MET H . 12 ? 19.532 -10.053 -83.181 0.00 0 H -ATOM 20899 O O . MET H . 12 ? 19.323 -11.199 -83.560 -1.07 0 H -ATOM 20900 C CB . MET H . 12 ? 19.497 -9.426 -80.763 0.00 0 H -ATOM 20901 C CG . MET H . 12 ? 18.890 -8.686 -79.572 0.00 0 H -ATOM 20902 S SD . MET H . 12 ? 18.167 -7.063 -79.905 0.00 0 H -ATOM 20903 C CE . MET H . 12 ? 19.517 -6.200 -80.726 0.00 0 H -ATOM 20904 N N . LYS H . 13 ? 20.510 -9.302 -83.689 0.00 0 H -ATOM 20905 C CA . LYS H . 13 ? 21.408 -9.814 -84.734 0.00 0 H -ATOM 20906 C C . LYS H . 13 ? 22.795 -10.168 -84.199 0.00 0 H -ATOM 20907 O O . LYS H . 13 ? 23.310 -9.489 -83.316 -1.07 0 H -ATOM 20908 C CB . LYS H . 13 ? 21.522 -8.831 -85.908 0.00 0 H -ATOM 20909 C CG . LYS H . 13 ? 20.182 -8.264 -86.353 0.00 0 H -ATOM 20910 C CD . LYS H . 13 ? 20.001 -8.252 -87.865 0.00 0 H -ATOM 20911 C CE . LYS H . 13 ? 18.575 -7.834 -88.208 0.00 0 H -ATOM 20912 N NZ . LYS H . 13 ? 18.160 -8.246 -89.576 -1.01 0 H -ATOM 20913 N N . PRO H . 14 ? 23.405 -11.236 -84.744 0.00 0 H -ATOM 20914 C CA . PRO H . 14 ? 24.720 -11.747 -84.315 0.00 0 H -ATOM 20915 C C . PRO H . 14 ? 25.803 -10.678 -84.238 0.00 0 H -ATOM 20916 O O . PRO H . 14 ? 26.270 -10.198 -85.273 -1.88 0 H -ATOM 20917 C CB . PRO H . 14 ? 25.084 -12.776 -85.400 0.00 0 H -ATOM 20918 C CG . PRO H . 14 ? 24.032 -12.656 -86.462 0.00 0 H -ATOM 20919 C CD . PRO H . 14 ? 22.820 -12.075 -85.804 0.00 0 H -ATOM 20920 N N . GLY H . 15 ? 26.204 -10.321 -83.020 0.00 0 H -ATOM 20921 C CA . GLY H . 15 ? 27.213 -9.279 -82.806 0.00 0 H -ATOM 20922 C C . GLY H . 15 ? 26.679 -8.023 -82.126 0.00 0 H -ATOM 20923 O O . GLY H . 15 ? 27.455 -7.233 -81.582 0.00 0 H -ATOM 20924 N N . ALA H . 16 ? 25.359 -7.830 -82.161 -0.42 0 H -ATOM 20925 C CA . ALA H . 16 ? 24.718 -6.764 -81.388 0.00 0 H -ATOM 20926 C C . ALA H . 16 ? 24.817 -6.963 -79.860 0.00 0 H -ATOM 20927 O O . ALA H . 16 ? 25.580 -7.819 -79.353 0.00 0 H -ATOM 20928 C CB . ALA H . 16 ? 23.265 -6.597 -81.805 0.00 0 H -ATOM 20929 N N . SER H . 17 ? 24.055 -6.145 -79.135 -2.61 0 H -ATOM 20930 C CA . SER H . 17 ? 23.997 -6.224 -77.685 0.00 0 H -ATOM 20931 C C . SER H . 17 ? 22.595 -5.843 -77.224 0.00 0 H -ATOM 20932 O O . SER H . 17 ? 21.881 -5.132 -77.942 0.00 0 H -ATOM 20933 C CB . SER H . 17 ? 25.059 -5.327 -77.044 0.00 0 H -ATOM 20934 O OG . SER H . 17 ? 24.524 -4.062 -76.711 -3.35 0 H -ATOM 20935 N N . VAL H . 18 ? 22.213 -6.311 -76.031 0.00 0 H -ATOM 20936 C CA . VAL H . 18 ? 20.840 -6.149 -75.528 0.00 0 H -ATOM 20937 C C . VAL H . 18 ? 20.762 -5.835 -74.028 0.00 0 H -ATOM 20938 O O . VAL H . 18 ? 21.610 -6.293 -73.257 0.00 0 H -ATOM 20939 C CB . VAL H . 18 ? 19.997 -7.401 -75.859 0.00 0 H -ATOM 20940 C CG1 . VAL H . 18 ? 20.397 -8.587 -74.982 0.00 0 H -ATOM 20941 C CG2 . VAL H . 18 ? 18.513 -7.095 -75.755 0.00 0 H -ATOM 20942 N N . LYS H . 19 ? 19.746 -5.059 -73.632 -3.45 0 H -ATOM 20943 C CA . LYS H . 19 ? 19.499 -4.748 -72.220 0.00 0 H -ATOM 20944 C C . LYS H . 19 ? 18.163 -5.276 -71.692 0.00 0 H -ATOM 20945 O O . LYS H . 19 ? 17.100 -4.734 -72.021 -1.21 0 H -ATOM 20946 C CB . LYS H . 19 ? 19.578 -3.244 -71.973 0.00 0 H -ATOM 20947 C CG . LYS H . 19 ? 19.702 -2.887 -70.499 0.00 0 H -ATOM 20948 C CD . LYS H . 19 ? 20.156 -1.453 -70.279 0.00 0 H -ATOM 20949 C CE . LYS H . 19 ? 21.100 -1.386 -69.088 0.00 0 H -ATOM 20950 N NZ . LYS H . 19 ? 21.296 -0.007 -68.569 -3.45 0 H -ATOM 20951 N N . ILE H . 20 ? 18.235 -6.320 -70.856 0.00 0 H -ATOM 20952 C CA . ILE H . 20 ? 17.054 -6.943 -70.225 0.00 0 H -ATOM 20953 C C . ILE H . 20 ? 16.808 -6.304 -68.864 0.00 0 H -ATOM 20954 O O . ILE H . 20 ? 17.754 -6.087 -68.101 0.00 0 H -ATOM 20955 C CB . ILE H . 20 ? 17.242 -8.469 -69.997 0.00 0 H -ATOM 20956 C CG1 . ILE H . 20 ? 17.763 -9.187 -71.252 0.00 0 H -ATOM 20957 C CG2 . ILE H . 20 ? 15.950 -9.114 -69.498 0.00 0 H -ATOM 20958 C CD1 . ILE H . 20 ? 16.776 -9.261 -72.403 0.00 0 H -ATOM 20959 N N . SER H . 21 ? 15.544 -6.019 -68.556 0.00 0 H -ATOM 20960 C CA . SER H . 21 ? 15.173 -5.477 -67.245 0.00 0 H -ATOM 20961 C C . SER H . 21 ? 14.245 -6.403 -66.439 0.00 0 H -ATOM 20962 O O . SER H . 21 ? 13.578 -7.288 -66.999 0.00 0 H -ATOM 20963 C CB . SER H . 21 ? 14.529 -4.108 -67.395 0.00 0 H -ATOM 20964 O OG . SER H . 21 ? 13.189 -4.247 -67.816 -1.62 0 H -ATOM 20965 N N . CYS H . 22 ? 14.217 -6.163 -65.125 0.00 0 H -ATOM 20966 C CA . CYS H . 22 ? 13.481 -6.948 -64.140 0.00 0 H -ATOM 20967 C C . CYS H . 22 ? 13.029 -5.966 -63.076 0.00 0 H -ATOM 20968 O O . CYS H . 22 ? 13.864 -5.418 -62.375 0.00 0 H -ATOM 20969 C CB . CYS H . 22 ? 14.441 -7.964 -63.521 0.00 0 H -ATOM 20970 S SG . CYS H . 22 ? 13.870 -8.949 -62.105 0.00 0 H -ATOM 20971 N N . LYS H . 23 ? 11.727 -5.721 -62.950 0.00 0 H -ATOM 20972 C CA . LYS H . 23 ? 11.255 -4.791 -61.920 0.00 0 H -ATOM 20973 C C . LYS H . 23 ? 10.696 -5.503 -60.699 0.00 0 H -ATOM 20974 O O . LYS H . 23 ? 9.910 -6.444 -60.835 0.00 0 H -ATOM 20975 C CB . LYS H . 23 ? 10.228 -3.791 -62.464 0.00 0 H -ATOM 20976 C CG . LYS H . 23 ? 10.065 -2.557 -61.572 0.00 0 H -ATOM 20977 C CD . LYS H . 23 ? 9.110 -1.510 -62.135 0.00 0 H -ATOM 20978 C CE . LYS H . 23 ? 7.672 -1.726 -61.674 0.00 0 H -ATOM 20979 N NZ . LYS H . 23 ? 7.038 -2.943 -62.269 0.00 0 H -ATOM 20980 N N . ALA H . 24 ? 11.090 -5.027 -59.516 0.00 0 H -ATOM 20981 C CA . ALA H . 24 ? 10.696 -5.620 -58.232 0.00 0 H -ATOM 20982 C C . ALA H . 24 ? 9.680 -4.788 -57.460 0.00 0 H -ATOM 20983 O O . ALA H . 24 ? 9.919 -3.616 -57.166 -1.07 0 H -ATOM 20984 C CB . ALA H . 24 ? 11.919 -5.844 -57.367 0.00 0 H -ATOM 20985 N N . THR H . 25 ? 8.552 -5.411 -57.126 0.00 0 H -ATOM 20986 C CA . THR H . 25 ? 7.548 -4.802 -56.261 0.00 0 H -ATOM 20987 C C . THR H . 25 ? 7.250 -5.740 -55.089 0.00 0 H -ATOM 20988 O O . THR H . 25 ? 7.694 -6.897 -55.082 0.00 0 H -ATOM 20989 C CB . THR H . 25 ? 6.240 -4.499 -57.021 0.00 0 H -ATOM 20990 O OG1 . THR H . 25 ? 5.642 -5.721 -57.470 -2.55 0 H -ATOM 20991 C CG2 . THR H . 25 ? 6.506 -3.601 -58.208 0.00 0 H -ATOM 20992 N N . GLY H . 26 ? 6.505 -5.240 -54.104 0.00 0 H -ATOM 20993 C CA . GLY H . 26 ? 6.065 -6.058 -52.973 0.00 0 H -ATOM 20994 C C . GLY H . 26 ? 7.062 -6.261 -51.835 0.00 0 H -ATOM 20995 O O . GLY H . 26 ? 6.759 -6.935 -50.845 -0.14 0 H -ATOM 20996 N N . TYR H . 27 ? 8.254 -5.695 -51.966 -1.09 0 H -ATOM 20997 C CA . TYR H . 27 ? 9.270 -5.852 -50.945 0.00 0 H -ATOM 20998 C C . TYR H . 27 ? 10.272 -4.751 -51.118 0.00 0 H -ATOM 20999 O O . TYR H . 27 ? 10.232 -4.045 -52.122 -1.21 0 H -ATOM 21000 C CB . TYR H . 27 ? 9.954 -7.216 -51.049 0.00 0 H -ATOM 21001 C CG . TYR H . 27 ? 10.984 -7.376 -52.165 0.00 0 H -ATOM 21002 C CD1 . TYR H . 27 ? 12.350 -7.123 -51.931 0.00 0 H -ATOM 21003 C CD2 . TYR H . 27 ? 10.601 -7.821 -53.441 0.00 0 H -ATOM 21004 C CE1 . TYR H . 27 ? 13.288 -7.289 -52.940 0.00 0 H -ATOM 21005 C CE2 . TYR H . 27 ? 11.537 -7.989 -54.446 0.00 0 H -ATOM 21006 C CZ . TYR H . 27 ? 12.871 -7.725 -54.188 0.00 0 H -ATOM 21007 O OH . TYR H . 27 ? 13.793 -7.900 -55.178 0.00 0 H -ATOM 21008 N N . THR H . 28 ? 11.175 -4.594 -50.156 0.00 0 H -ATOM 21009 C CA . THR H . 28 ? 12.101 -3.485 -50.256 0.00 0 H -ATOM 21010 C C . THR H . 28 ? 13.333 -3.872 -51.080 0.00 0 H -ATOM 21011 O O . THR H . 28 ? 14.207 -4.635 -50.648 0.00 0 H -ATOM 21012 C CB . THR H . 28 ? 12.385 -2.757 -48.910 0.00 0 H -ATOM 21013 O OG1 . THR H . 28 ? 13.458 -3.388 -48.217 0.00 0 H -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H -ATOM 21015 N N . PHE H . 29 ? 13.347 -3.317 -52.292 -3.70 0 H -ATOM 21016 C CA . PHE H . 29 ? 14.319 -3.601 -53.336 0.00 0 H -ATOM 21017 C C . PHE H . 29 ? 15.758 -3.788 -52.867 0.00 0 H -ATOM 21018 O O . PHE H . 29 ? 16.420 -4.740 -53.286 0.00 0 H -ATOM 21019 C CB . PHE H . 29 ? 14.240 -2.515 -54.403 0.00 0 H -ATOM 21020 C CG . PHE H . 29 ? 14.982 -2.843 -55.663 0.00 0 H -ATOM 21021 C CD1 . PHE H . 29 ? 14.761 -4.048 -56.326 0.00 0 H -ATOM 21022 C CD2 . PHE H . 29 ? 15.886 -1.938 -56.208 0.00 0 H -ATOM 21023 C CE1 . PHE H . 29 ? 15.435 -4.344 -57.496 0.00 0 H -ATOM 21024 C CE2 . PHE H . 29 ? 16.566 -2.231 -57.382 0.00 0 H -ATOM 21025 C CZ . PHE H . 29 ? 16.343 -3.440 -58.022 0.00 0 H -ATOM 21026 N N . THR H . 30 ? 16.234 -2.908 -51.989 0.00 0 H -ATOM 21027 C CA . THR H . 30 ? 17.676 -2.872 -51.684 0.00 0 H -ATOM 21028 C C . THR H . 30 ? 18.146 -3.833 -50.591 0.00 0 H -ATOM 21029 O O . THR H . 30 ? 19.294 -3.742 -50.144 -0.40 0 H -ATOM 21030 C CB . THR H . 30 ? 18.177 -1.457 -51.334 0.00 0 H -ATOM 21031 O OG1 . THR H . 30 ? 17.558 -1.021 -50.120 -2.28 0 H -ATOM 21032 C CG2 . THR H . 30 ? 17.862 -0.492 -52.452 0.00 0 H -ATOM 21033 N N . SER H . 31 ? 17.276 -4.752 -50.173 0.00 0 H -ATOM 21034 C CA . SER H . 31 ? 17.651 -5.694 -49.126 0.00 0 H -ATOM 21035 C C . SER H . 31 ? 17.923 -7.107 -49.639 0.00 0 H -ATOM 21036 O O . SER H . 31 ? 18.598 -7.892 -48.969 0.00 0 H -ATOM 21037 C CB . SER H . 31 ? 16.627 -5.689 -47.993 0.00 0 H -ATOM 21038 O OG . SER H . 31 ? 15.325 -5.680 -48.513 -1.07 0 H -ATOM 21039 N N . TYR H . 32 ? 17.420 -7.418 -50.830 0.00 0 H -ATOM 21040 C CA . TYR H . 32 ? 17.698 -8.701 -51.477 0.00 0 H -ATOM 21041 C C . TYR H . 32 ? 18.563 -8.570 -52.726 0.00 0 H -ATOM 21042 O O . TYR H . 32 ? 18.307 -7.718 -53.585 0.00 0 H -ATOM 21043 C CB . TYR H . 32 ? 16.397 -9.371 -51.896 0.00 0 H -ATOM 21044 C CG . TYR H . 32 ? 15.519 -9.843 -50.774 0.00 0 H -ATOM 21045 C CD1 . TYR H . 32 ? 14.803 -8.942 -49.995 0.00 0 H -ATOM 21046 C CD2 . TYR H . 32 ? 15.379 -11.201 -50.512 0.00 0 H -ATOM 21047 C CE1 . TYR H . 32 ? 13.988 -9.386 -48.971 0.00 0 H -ATOM 21048 C CE2 . TYR H . 32 ? 14.559 -11.652 -49.498 0.00 0 H -ATOM 21049 C CZ . TYR H . 32 ? 13.876 -10.741 -48.729 0.00 0 H -ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H -ATOM 21051 N N . TRP H . 33 ? 19.564 -9.441 -52.839 0.00 0 H -ATOM 21052 C CA . TRP H . 33 ? 20.297 -9.621 -54.095 0.00 0 H -ATOM 21053 C C . TRP H . 33 ? 19.351 -10.024 -55.178 0.00 0 H -ATOM 21054 O O . TRP H . 33 ? 18.368 -10.737 -54.925 0.00 0 H -ATOM 21055 C CB . TRP H . 33 ? 21.367 -10.702 -53.977 0.00 0 H -ATOM 21056 C CG . TRP H . 33 ? 22.402 -10.397 -52.938 0.00 0 H -ATOM 21057 C CD1 . TRP H . 33 ? 22.318 -10.622 -51.569 0.00 0 H -ATOM 21058 C CD2 . TRP H . 33 ? 23.720 -9.785 -53.146 0.00 0 H -ATOM 21059 N NE1 . TRP H . 33 ? 23.456 -10.199 -50.935 0.00 0 H -ATOM 21060 C CE2 . TRP H . 33 ? 24.340 -9.690 -51.820 0.00 0 H -ATOM 21061 C CE3 . TRP H . 33 ? 24.429 -9.329 -54.258 0.00 0 H -ATOM 21062 C CZ2 . TRP H . 33 ? 25.610 -9.161 -51.638 0.00 0 H -ATOM 21063 C CZ3 . TRP H . 33 ? 25.710 -8.792 -54.056 0.00 0 H -ATOM 21064 C CH2 . TRP H . 33 ? 26.283 -8.715 -52.777 0.00 0 H -ATOM 21065 N N . ILE H . 34 ? 19.639 -9.546 -56.388 0.00 0 H -ATOM 21066 C CA . ILE H . 34 ? 19.000 -10.057 -57.581 0.00 0 H -ATOM 21067 C C . ILE H . 34 ? 19.902 -11.074 -58.255 0.00 0 H -ATOM 21068 O O . ILE H . 34 ? 21.100 -10.869 -58.352 0.00 0 H -ATOM 21069 C CB . ILE H . 34 ? 18.522 -8.923 -58.502 0.00 0 H -ATOM 21070 C CG1 . ILE H . 34 ? 17.039 -8.689 -58.208 0.00 0 H -ATOM 21071 C CG2 . ILE H . 34 ? 18.729 -9.257 -59.977 0.00 0 H -ATOM 21072 C CD1 . ILE H . 34 ? 16.542 -7.316 -58.561 0.00 0 H -ATOM 21073 N N . GLU H . 35 ? 19.318 -12.189 -58.675 0.00 0 H -ATOM 21074 C CA . GLU H . 35 ? 20.067 -13.284 -59.292 0.00 0 H -ATOM 21075 C C . GLU H . 35 ? 19.745 -13.383 -60.775 0.00 0 H -ATOM 21076 O O . GLU H . 35 ? 18.593 -13.199 -61.179 0.00 0 H -ATOM 21077 C CB . GLU H . 35 ? 19.708 -14.605 -58.624 0.00 0 H -ATOM 21078 C CG . GLU H . 35 ? 19.870 -14.597 -57.126 0.00 0 H -ATOM 21079 C CD . GLU H . 35 ? 21.319 -14.658 -56.707 0.00 0 H -ATOM 21080 O OE1 . GLU H . 35 ? 22.083 -15.484 -57.260 0.00 0 H -ATOM 21081 O OE2 . GLU H . 35 ? 21.691 -13.879 -55.811 0.00 0 H -ATOM 21082 N N . TRP H . 36 ? 20.755 -13.680 -61.585 0.00 0 H -ATOM 21083 C CA . TRP H . 36 ? 20.534 -13.832 -63.014 0.00 0 H -ATOM 21084 C C . TRP H . 36 ? 20.831 -15.232 -63.438 0.00 0 H -ATOM 21085 O O . TRP H . 36 ? 21.946 -15.725 -63.208 0.00 0 H -ATOM 21086 C CB . TRP H . 36 ? 21.373 -12.820 -63.781 0.00 0 H -ATOM 21087 C CG . TRP H . 36 ? 20.821 -11.419 -63.634 0.00 0 H -ATOM 21088 C CD1 . TRP H . 36 ? 21.307 -10.388 -62.831 0.00 0 H -ATOM 21089 C CD2 . TRP H . 36 ? 19.610 -10.864 -64.271 0.00 0 H -ATOM 21090 N NE1 . TRP H . 36 ? 20.522 -9.266 -62.949 0.00 0 H -ATOM 21091 C CE2 . TRP H . 36 ? 19.491 -9.487 -63.796 0.00 0 H -ATOM 21092 C CE3 . TRP H . 36 ? 18.668 -11.351 -65.158 0.00 0 H -ATOM 21093 C CZ2 . TRP H . 36 ? 18.462 -8.662 -64.201 0.00 0 H -ATOM 21094 C CZ3 . TRP H . 36 ? 17.637 -10.503 -65.562 0.00 0 H -ATOM 21095 C CH2 . TRP H . 36 ? 17.533 -9.195 -65.087 0.00 0 H -ATOM 21096 N N . VAL H . 37 ? 19.843 -15.898 -64.040 0.00 0 H -ATOM 21097 C CA . VAL H . 37 ? 20.038 -17.273 -64.546 0.00 0 H -ATOM 21098 C C . VAL H . 37 ? 19.702 -17.451 -66.044 0.00 0 H -ATOM 21099 O O . VAL H . 37 ? 18.697 -16.918 -66.551 0.00 0 H -ATOM 21100 C CB . VAL H . 37 ? 19.279 -18.326 -63.696 0.00 0 H -ATOM 21101 C CG1 . VAL H . 37 ? 19.587 -19.737 -64.172 0.00 0 H -ATOM 21102 C CG2 . VAL H . 37 ? 19.648 -18.198 -62.227 0.00 0 H -ATOM 21103 N N . LYS H . 38 ? 20.548 -18.222 -66.729 0.00 0 H -ATOM 21104 C CA . LYS H . 38 ? 20.394 -18.513 -68.155 0.00 0 H -ATOM 21105 C C . LYS H . 38 ? 19.896 -19.931 -68.387 0.00 0 H -ATOM 21106 O O . LYS H . 38 ? 20.460 -20.883 -67.843 -2.14 0 H -ATOM 21107 C CB . LYS H . 38 ? 21.739 -18.319 -68.873 0.00 0 H -ATOM 21108 C CG . LYS H . 38 ? 21.733 -18.621 -70.366 0.00 0 H -ATOM 21109 C CD . LYS H . 38 ? 23.085 -18.324 -70.982 0.00 0 H -ATOM 21110 C CE . LYS H . 38 ? 23.128 -18.734 -72.440 0.00 0 H -ATOM 21111 N NZ . LYS H . 38 ? 24.535 -18.820 -72.917 -2.61 0 H -ATOM 21112 N N . GLN H . 39 ? 18.855 -20.062 -69.211 0.00 0 H -ATOM 21113 C CA . GLN H . 39 ? 18.344 -21.378 -69.621 0.00 0 H -ATOM 21114 C C . GLN H . 39 ? 18.389 -21.623 -71.133 0.00 0 H -ATOM 21115 O O . GLN H . 39 ? 17.574 -21.060 -71.877 0.00 0 H -ATOM 21116 C CB . GLN H . 39 ? 16.908 -21.571 -69.138 0.00 0 H -ATOM 21117 C CG . GLN H . 39 ? 16.449 -23.019 -69.207 0.00 0 H -ATOM 21118 C CD . GLN H . 39 ? 14.958 -23.148 -69.410 0.00 0 H -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 21120 N NE2 . GLN H . 39 ? 14.253 -23.538 -68.357 -2.19 0 H -ATOM 21121 N N . ARG H . 40 ? 19.320 -22.469 -71.583 0.00 0 H -ATOM 21122 C CA . ARG H . 40 ? 19.332 -22.890 -72.995 0.00 0 H -ATOM 21123 C C . ARG H . 40 ? 18.453 -24.114 -73.209 0.00 0 H -ATOM 21124 O O . ARG H . 40 ? 18.415 -25.000 -72.357 0.00 0 H -ATOM 21125 C CB . ARG H . 40 ? 20.747 -23.147 -73.536 0.00 0 H -ATOM 21126 C CG . ARG H . 40 ? 21.514 -21.879 -73.896 0.00 0 H -ATOM 21127 C CD . ARG H . 40 ? 22.022 -21.837 -75.341 0.00 0 H -ATOM 21128 N NE . ARG H . 40 ? 23.001 -22.871 -75.714 0.00 0 H -ATOM 21129 C CZ . ARG H . 40 ? 24.242 -22.985 -75.230 0.00 0 H -ATOM 21130 N NH1 . ARG H . 40 ? 24.702 -22.157 -74.301 -4.54 0 H -ATOM 21131 N NH2 . ARG H . 40 ? 25.027 -23.956 -75.669 0.00 0 H -ATOM 21132 N N . PRO H . 41 ? 17.739 -24.163 -74.350 0.00 0 H -ATOM 21133 C CA . PRO H . 41 ? 16.846 -25.272 -74.673 0.00 0 H -ATOM 21134 C C . PRO H . 41 ? 17.404 -26.629 -74.271 0.00 0 H -ATOM 21135 O O . PRO H . 41 ? 16.663 -27.445 -73.731 0.00 0 H -ATOM 21136 C CB . PRO H . 41 ? 16.715 -25.176 -76.188 0.00 0 H -ATOM 21137 C CG . PRO H . 41 ? 16.830 -23.709 -76.469 0.00 0 H -ATOM 21138 C CD . PRO H . 41 ? 17.679 -23.103 -75.379 0.00 0 H -ATOM 21139 N N . GLY H . 42 ? 18.696 -26.857 -74.502 -0.42 0 H -ATOM 21140 C CA . GLY H . 42 ? 19.315 -28.140 -74.157 0.00 0 H -ATOM 21141 C C . GLY H . 42 ? 20.410 -28.154 -73.099 0.00 0 H -ATOM 21142 O O . GLY H . 42 ? 21.106 -29.153 -72.956 0.00 0 H -ATOM 21143 N N . HIS H . 43 ? 20.565 -27.064 -72.351 0.00 0 H -ATOM 21144 C CA . HIS H . 43 ? 21.672 -26.949 -71.386 0.00 0 H -ATOM 21145 C C . HIS H . 43 ? 21.261 -26.651 -69.958 0.00 0 H -ATOM 21146 O O . HIS H . 43 ? 22.091 -26.238 -69.141 -3.21 0 H -ATOM 21147 C CB . HIS H . 43 ? 22.705 -25.930 -71.876 0.00 0 H -ATOM 21148 C CG . HIS H . 43 ? 23.512 -26.400 -73.067 0.00 0 H -ATOM 21149 N ND1 . HIS H . 43 ? 24.753 -26.917 -72.946 -2.35 0 H -ATOM 21150 C CD2 . HIS H . 43 ? 23.210 -26.418 -74.429 0.00 0 H -ATOM 21151 C CE1 . HIS H . 43 ? 25.221 -27.249 -74.163 0.00 0 H -ATOM 21152 N NE2 . HIS H . 43 ? 24.276 -26.944 -75.070 0.00 0 H -ATOM 21153 N N . GLY H . 44 ? 19.984 -26.864 -69.643 -0.42 0 H -ATOM 21154 C CA . GLY H . 44 ? 19.485 -26.698 -68.278 0.00 0 H -ATOM 21155 C C . GLY H . 44 ? 19.514 -25.254 -67.825 0.00 0 H -ATOM 21156 O O . GLY H . 44 ? 19.227 -24.355 -68.615 0.00 0 H -ATOM 21157 N N . LEU H . 45 ? 19.870 -25.036 -66.559 0.00 0 H -ATOM 21158 C CA . LEU H . 45 ? 19.915 -23.693 -65.973 0.00 0 H -ATOM 21159 C C . LEU H . 45 ? 21.338 -23.320 -65.621 0.00 0 H -ATOM 21160 O O . LEU H . 45 ? 22.122 -24.178 -65.229 -4.69 0 H -ATOM 21161 C CB . LEU H . 45 ? 19.055 -23.625 -64.714 0.00 0 H -ATOM 21162 C CG . LEU H . 45 ? 17.558 -23.925 -64.840 0.00 0 H -ATOM 21163 C CD1 . LEU H . 45 ? 16.890 -23.924 -63.468 0.00 0 H -ATOM 21164 C CD2 . LEU H . 45 ? 16.872 -22.945 -65.776 0.00 0 H -ATOM 21165 N N . GLU H . 46 ? 21.674 -22.041 -65.752 0.00 0 H -ATOM 21166 C CA . GLU H . 46 ? 23.051 -21.596 -65.552 0.00 0 H -ATOM 21167 C C . GLU H . 46 ? 23.145 -20.267 -64.809 0.00 0 H -ATOM 21168 O O . GLU H . 46 ? 22.576 -19.252 -65.230 0.00 0 H -ATOM 21169 C CB . GLU H . 46 ? 23.767 -21.500 -66.889 0.00 0 H -ATOM 21170 C CG . GLU H . 46 ? 25.280 -21.513 -66.780 0.00 0 H -ATOM 21171 C CD . GLU H . 46 ? 25.976 -21.246 -68.106 0.00 0 H -ATOM 21172 O OE1 . GLU H . 46 ? 25.380 -21.501 -69.187 -3.21 0 H -ATOM 21173 O OE2 . GLU H . 46 ? 27.134 -20.777 -68.059 -4.29 0 H -ATOM 21174 N N . TRP H . 47 ? 23.873 -20.274 -63.702 0.00 0 H -ATOM 21175 C CA . TRP H . 47 ? 23.953 -19.090 -62.886 0.00 0 H -ATOM 21176 C C . TRP H . 47 ? 24.972 -18.129 -63.423 0.00 0 H -ATOM 21177 O O . TRP H . 47 ? 26.150 -18.479 -63.569 0.00 0 H -ATOM 21178 C CB . TRP H . 47 ? 24.250 -19.455 -61.447 0.00 0 H -ATOM 21179 C CG . TRP H . 47 ? 24.309 -18.249 -60.557 0.00 0 H -ATOM 21180 C CD1 . TRP H . 47 ? 23.247 -17.576 -59.968 0.00 0 H -ATOM 21181 C CD2 . TRP H . 47 ? 25.506 -17.511 -60.149 0.00 0 H -ATOM 21182 N NE1 . TRP H . 47 ? 23.691 -16.511 -59.229 0.00 0 H -ATOM 21183 C CE2 . TRP H . 47 ? 25.038 -16.412 -59.297 0.00 0 H -ATOM 21184 C CE3 . TRP H . 47 ? 26.867 -17.650 -60.386 0.00 0 H -ATOM 21185 C CZ2 . TRP H . 47 ? 25.914 -15.506 -58.720 0.00 0 H -ATOM 21186 C CZ3 . TRP H . 47 ? 27.738 -16.728 -59.799 0.00 0 H -ATOM 21187 C CH2 . TRP H . 47 ? 27.270 -15.683 -58.987 0.00 0 H -ATOM 21188 N N . LEU H . 48 ? 24.520 -16.903 -63.698 0.00 0 H -ATOM 21189 C CA . LEU H . 48 ? 25.340 -15.876 -64.347 0.00 0 H -ATOM 21190 C C . LEU H . 48 ? 26.040 -14.958 -63.368 0.00 0 H -ATOM 21191 O O . LEU H . 48 ? 27.260 -14.818 -63.393 0.00 0 H -ATOM 21192 C CB . LEU H . 48 ? 24.484 -15.019 -65.275 0.00 0 H -ATOM 21193 C CG . LEU H . 48 ? 23.697 -15.759 -66.337 0.00 0 H -ATOM 21194 C CD1 . LEU H . 48 ? 23.124 -14.746 -67.304 0.00 0 H -ATOM 21195 C CD2 . LEU H . 48 ? 24.583 -16.761 -67.052 0.00 0 H -ATOM 21196 N N . GLY H . 49 ? 25.249 -14.304 -62.528 0.00 0 H -ATOM 21197 C CA . GLY H . 49 ? 25.767 -13.367 -61.544 0.00 0 H -ATOM 21198 C C . GLY H . 49 ? 24.679 -12.872 -60.616 0.00 0 H -ATOM 21199 O O . GLY H . 49 ? 23.508 -13.283 -60.722 0.00 0 H -ATOM 21200 N N . GLU H . 50 ? 25.072 -11.987 -59.705 0.00 0 H -ATOM 21201 C CA . GLU H . 50 ? 24.149 -11.374 -58.755 0.00 0 H -ATOM 21202 C C . GLU H . 50 ? 24.614 -9.985 -58.341 0.00 0 H -ATOM 21203 O O . GLU H . 50 ? 25.809 -9.667 -58.411 0.00 0 H -ATOM 21204 C CB . GLU H . 50 ? 23.989 -12.258 -57.525 0.00 0 H -ATOM 21205 C CG . GLU H . 50 ? 25.286 -12.532 -56.789 0.00 0 H -ATOM 21206 C CD . GLU H . 50 ? 25.047 -13.072 -55.401 0.00 0 H -ATOM 21207 O OE1 . GLU H . 50 ? 23.931 -13.569 -55.157 0.00 0 H -ATOM 21208 O OE2 . GLU H . 50 ? 25.972 -12.996 -54.560 0.00 0 H -ATOM 21209 N N . ILE H . 51 ? 23.673 -9.171 -57.876 0.00 0 H -ATOM 21210 C CA . ILE H . 51 ? 23.952 -7.769 -57.610 0.00 0 H -ATOM 21211 C C . ILE H . 51 ? 23.053 -7.259 -56.490 0.00 0 H -ATOM 21212 O O . ILE H . 51 ? 21.867 -7.576 -56.452 0.00 0 H -ATOM 21213 C CB . ILE H . 51 ? 23.814 -6.930 -58.916 0.00 0 H -ATOM 21214 C CG1 . ILE H . 51 ? 24.228 -5.472 -58.705 0.00 0 H -ATOM 21215 C CG2 . ILE H . 51 ? 22.411 -7.021 -59.515 0.00 0 H -ATOM 21216 C CD1 . ILE H . 51 ? 24.281 -4.664 -59.986 0.00 0 H -ATOM 21217 N N . LEU H . 52 ? 23.627 -6.493 -55.567 0.00 0 H -ATOM 21218 C CA . LEU H . 52 ? 22.850 -5.911 -54.476 0.00 0 H -ATOM 21219 C C . LEU H . 52 ? 22.530 -4.462 -54.779 0.00 0 H -ATOM 21220 O O . LEU H . 52 ? 23.415 -3.612 -54.687 0.00 0 H -ATOM 21221 C CB . LEU H . 52 ? 23.602 -6.002 -53.146 0.00 0 H -ATOM 21222 C CG . LEU H . 52 ? 22.790 -5.613 -51.905 0.00 0 H -ATOM 21223 C CD1 . LEU H . 52 ? 21.648 -6.604 -51.693 0.00 0 H -ATOM 21224 C CD2 . LEU H . 52 ? 23.680 -5.536 -50.673 0.00 0 H -ATOM 21225 N N . PRO H . 53 ? 21.263 -4.173 -55.132 0.00 0 H -ATOM 21226 C CA . PRO H . 53 ? 20.796 -2.853 -55.538 0.00 0 H -ATOM 21227 C C . PRO H . 53 ? 21.413 -1.668 -54.785 0.00 0 H -ATOM 21228 O O . PRO H . 53 ? 21.586 -0.597 -55.374 -1.07 0 H -ATOM 21229 C CB . PRO H . 53 ? 19.304 -2.946 -55.286 0.00 0 H -ATOM 21230 C CG . PRO H . 53 ? 18.991 -4.347 -55.669 0.00 0 H -ATOM 21231 C CD . PRO H . 53 ? 20.167 -5.158 -55.189 0.00 0 H -ATOM 21232 N N . GLY H . 54 ? 21.749 -1.857 -53.511 0.00 0 H -ATOM 21233 C CA . GLY H . 54 ? 22.459 -0.829 -52.726 0.00 0 H -ATOM 21234 C C . GLY H . 54 ? 23.717 -0.292 -53.404 0.00 0 H -ATOM 21235 O O . GLY H . 54 ? 23.648 0.635 -54.213 0.00 0 H -ATOM 21236 N N . SER H . 55 ? 24.869 -0.870 -53.074 -1.51 0 H -ATOM 21237 C CA . SER H . 55 ? 26.113 -0.458 -53.711 0.00 0 H -ATOM 21238 C C . SER H . 55 ? 26.496 -1.478 -54.758 0.00 0 H -ATOM 21239 O O . SER H . 55 ? 26.016 -2.614 -54.727 0.00 0 H -ATOM 21240 C CB . SER H . 55 ? 27.245 -0.297 -52.692 0.00 0 H -ATOM 21241 O OG . SER H . 55 ? 28.120 -1.408 -52.717 0.00 0 H -ATOM 21242 N N . GLY H . 56 ? 27.372 -1.068 -55.671 0.00 0 H -ATOM 21243 C CA . GLY H . 56 ? 27.840 -1.932 -56.740 0.00 0 H -ATOM 21244 C C . GLY H . 56 ? 28.672 -3.079 -56.212 0.00 0 H -ATOM 21245 O O . GLY H . 56 ? 29.872 -3.173 -56.497 0.00 0 H -ATOM 21246 N N . TYR H . 57 ? 28.044 -3.932 -55.405 0.00 0 H -ATOM 21247 C CA . TYR H . 57 ? 28.605 -5.235 -55.100 0.00 0 H -ATOM 21248 C C . TYR H . 57 ? 28.061 -6.179 -56.161 0.00 0 H -ATOM 21249 O O . TYR H . 57 ? 26.841 -6.273 -56.353 0.00 0 H -ATOM 21250 C CB . TYR H . 57 ? 28.201 -5.713 -53.707 0.00 0 H -ATOM 21251 C CG . TYR H . 57 ? 28.626 -4.829 -52.554 0.00 0 H -ATOM 21252 C CD1 . TYR H . 57 ? 29.850 -4.151 -52.568 0.00 0 H -ATOM 21253 C CD2 . TYR H . 57 ? 27.811 -4.697 -51.428 0.00 0 H -ATOM 21254 C CE1 . TYR H . 57 ? 30.234 -3.344 -51.504 0.00 0 H -ATOM 21255 C CE2 . TYR H . 57 ? 28.187 -3.898 -50.359 0.00 0 H -ATOM 21256 C CZ . TYR H . 57 ? 29.393 -3.224 -50.402 0.00 0 H -ATOM 21257 O OH . TYR H . 57 ? 29.759 -2.436 -49.338 -0.95 0 H -ATOM 21258 N N . ILE H . 58 ? 28.967 -6.840 -56.874 -0.42 0 H -ATOM 21259 C CA . ILE H . 58 ? 28.595 -7.775 -57.933 0.00 0 H -ATOM 21260 C C . ILE H . 58 ? 29.407 -9.062 -57.796 0.00 0 H -ATOM 21261 O O . ILE H . 58 ? 30.557 -9.029 -57.337 -4.43 0 H -ATOM 21262 C CB . ILE H . 58 ? 28.796 -7.150 -59.336 0.00 0 H -ATOM 21263 C CG1 . ILE H . 58 ? 27.697 -6.111 -59.631 0.00 0 H -ATOM 21264 C CG2 . ILE H . 58 ? 28.775 -8.230 -60.408 0.00 0 H -ATOM 21265 C CD1 . ILE H . 58 ? 28.056 -5.042 -60.646 0.00 0 H -ATOM 21266 N N . HIS H . 59 ? 28.800 -10.194 -58.153 0.00 0 H -ATOM 21267 C CA . HIS H . 59 ? 29.532 -11.458 -58.223 0.00 0 H -ATOM 21268 C C . HIS H . 59 ? 29.174 -12.202 -59.464 0.00 0 H -ATOM 21269 O O . HIS H . 59 ? 28.011 -12.510 -59.706 0.00 0 H -ATOM 21270 C CB . HIS H . 59 ? 29.340 -12.306 -56.973 0.00 0 H -ATOM 21271 C CG . HIS H . 59 ? 29.896 -11.669 -55.723 0.00 0 H -ATOM 21272 N ND1 . HIS H . 59 ? 31.088 -12.005 -55.214 0.00 0 H -ATOM 21273 C CD2 . HIS H . 59 ? 29.380 -10.668 -54.893 0.00 0 H -ATOM 21274 C CE1 . HIS H . 59 ? 31.328 -11.267 -54.106 0.00 0 H -ATOM 21275 N NE2 . HIS H . 59 ? 30.281 -10.452 -53.913 0.00 0 H -ATOM 21276 N N . TYR H . 60 ? 30.203 -12.472 -60.263 -1.09 0 H -ATOM 21277 C CA . TYR H . 60 ? 30.083 -12.959 -61.626 0.00 0 H -ATOM 21278 C C . TYR H . 60 ? 30.470 -14.425 -61.697 0.00 0 H -ATOM 21279 O O . TYR H . 60 ? 31.386 -14.863 -61.004 0.00 0 H -ATOM 21280 C CB . TYR H . 60 ? 31.064 -12.188 -62.526 0.00 0 H -ATOM 21281 C CG . TYR H . 60 ? 30.642 -10.799 -62.947 0.00 0 H -ATOM 21282 C CD1 . TYR H . 60 ? 31.444 -9.684 -62.671 0.00 0 H -ATOM 21283 C CD2 . TYR H . 60 ? 29.455 -10.594 -63.652 0.00 0 H -ATOM 21284 C CE1 . TYR H . 60 ? 31.060 -8.401 -63.080 0.00 0 H -ATOM 21285 C CE2 . TYR H . 60 ? 29.064 -9.323 -64.061 0.00 0 H -ATOM 21286 C CZ . TYR H . 60 ? 29.858 -8.231 -63.773 0.00 0 H -ATOM 21287 O OH . TYR H . 60 ? 29.429 -6.987 -64.183 -3.62 0 H -ATOM 21288 N N . ASN H . 61 ? 29.783 -15.182 -62.544 0.00 0 H -ATOM 21289 C CA . ASN H . 61 ? 30.302 -16.456 -63.024 0.00 0 H -ATOM 21290 C C . ASN H . 61 ? 31.343 -16.127 -64.093 0.00 0 H -ATOM 21291 O O . ASN H . 61 ? 31.024 -15.444 -65.072 0.00 0 H -ATOM 21292 C CB . ASN H . 61 ? 29.169 -17.295 -63.617 0.00 0 H -ATOM 21293 C CG . ASN H . 61 ? 29.645 -18.616 -64.186 0.00 0 H -ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H -ATOM 21295 N ND2 . ASN H . 61 ? 28.799 -19.246 -64.990 -2.19 0 H -ATOM 21296 N N . GLU H . 62 ? 32.577 -16.600 -63.906 -1.09 0 H -ATOM 21297 C CA . GLU H . 62 ? 33.702 -16.224 -64.786 0.00 0 H -ATOM 21298 C C . GLU H . 62 ? 33.452 -16.483 -66.261 0.00 0 H -ATOM 21299 O O . GLU H . 62 ? 33.807 -15.664 -67.100 -4.43 0 H -ATOM 21300 C CB . GLU H . 62 ? 35.029 -16.849 -64.345 0.00 0 H -ATOM 21301 C CG . GLU H . 62 ? 35.800 -15.982 -63.363 0.00 0 H -ATOM 21302 C CD . GLU H . 62 ? 37.306 -16.022 -63.575 0.00 0 H -ATOM 21303 O OE1 . GLU H . 62 ? 37.911 -17.118 -63.462 0.00 0 H -ATOM 21304 O OE2 . GLU H . 62 ? 37.892 -14.945 -63.843 0.00 0 H -ATOM 21305 N N . LYS H . 63 ? 32.819 -17.607 -66.570 0.00 0 H -ATOM 21306 C CA . LYS H . 63 ? 32.441 -17.918 -67.941 0.00 0 H -ATOM 21307 C C . LYS H . 63 ? 31.844 -16.709 -68.657 0.00 0 H -ATOM 21308 O O . LYS H . 63 ? 32.034 -16.546 -69.862 -7.90 0 H -ATOM 21309 C CB . LYS H . 63 ? 31.454 -19.087 -67.985 0.00 0 H -ATOM 21310 C CG . LYS H . 63 ? 32.093 -20.458 -67.810 0.00 0 H -ATOM 21311 C CD . LYS H . 63 ? 31.038 -21.555 -67.748 0.00 0 H -ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H -ATOM 21313 N NZ . LYS H . 63 ? 30.558 -23.878 -66.980 0.00 0 H -ATOM 21314 N N . PHE H . 64 ? 31.141 -15.858 -67.913 0.00 0 H -ATOM 21315 C CA . PHE H . 64 ? 30.430 -14.723 -68.505 0.00 0 H -ATOM 21316 C C . PHE H . 64 ? 31.115 -13.380 -68.271 0.00 0 H -ATOM 21317 O O . PHE H . 64 ? 30.560 -12.331 -68.620 0.00 0 H -ATOM 21318 C CB . PHE H . 64 ? 28.965 -14.691 -68.032 0.00 0 H -ATOM 21319 C CG . PHE H . 64 ? 28.128 -15.822 -68.577 0.00 0 H -ATOM 21320 C CD1 . PHE H . 64 ? 28.269 -17.121 -68.082 0.00 0 H -ATOM 21321 C CD2 . PHE H . 64 ? 27.206 -15.595 -69.594 0.00 0 H -ATOM 21322 C CE1 . PHE H . 64 ? 27.510 -18.162 -68.594 0.00 0 H -ATOM 21323 C CE2 . PHE H . 64 ? 26.443 -16.639 -70.107 0.00 0 H -ATOM 21324 C CZ . PHE H . 64 ? 26.595 -17.924 -69.607 0.00 0 H -ATOM 21325 N N . LYS H . 65 ? 32.315 -13.401 -67.692 0.00 0 H -ATOM 21326 C CA . LYS H . 65 ? 33.059 -12.157 -67.488 0.00 0 H -ATOM 21327 C C . LYS H . 65 ? 33.279 -11.462 -68.821 0.00 0 H -ATOM 21328 O O . LYS H . 65 ? 33.969 -11.978 -69.697 -6.83 0 H -ATOM 21329 C CB . LYS H . 65 ? 34.388 -12.384 -66.756 0.00 0 H -ATOM 21330 C CG . LYS H . 65 ? 34.211 -12.692 -65.276 0.00 0 H -ATOM 21331 C CD . LYS H . 65 ? 35.390 -12.246 -64.426 0.00 0 H -ATOM 21332 C CE . LYS H . 65 ? 35.056 -12.403 -62.952 0.00 0 H -ATOM 21333 N NZ . LYS H . 65 ? 36.024 -11.698 -62.072 -0.59 0 H -ATOM 21334 N N . GLY H . 66 ? 32.657 -10.300 -68.971 -6.56 0 H -ATOM 21335 C CA . GLY H . 66 ? 32.764 -9.522 -70.194 0.00 0 H -ATOM 21336 C C . GLY H . 66 ? 31.796 -10.016 -71.249 0.00 0 H -ATOM 21337 O O . GLY H . 66 ? 32.036 -9.859 -72.446 -1.88 0 H -ATOM 21338 N N . LYS H . 67 ? 30.709 -10.626 -70.795 0.00 0 H -ATOM 21339 C CA . LYS H . 67 ? 29.623 -11.037 -71.663 0.00 0 H -ATOM 21340 C C . LYS H . 67 ? 28.375 -10.411 -71.085 0.00 0 H -ATOM 21341 O O . LYS H . 67 ? 27.580 -9.796 -71.799 0.00 0 H -ATOM 21342 C CB . LYS H . 67 ? 29.503 -12.565 -71.659 0.00 0 H -ATOM 21343 C CG . LYS H . 67 ? 28.589 -13.156 -72.719 0.00 0 H -ATOM 21344 C CD . LYS H . 67 ? 29.356 -13.432 -74.001 0.00 0 H -ATOM 21345 C CE . LYS H . 67 ? 28.427 -13.397 -75.202 0.00 0 H -ATOM 21346 N NZ . LYS H . 67 ? 29.066 -12.797 -76.407 -1.26 0 H -ATOM 21347 N N . ALA H . 68 ? 28.232 -10.573 -69.768 0.00 0 H -ATOM 21348 C CA . ALA H . 68 ? 27.118 -10.039 -68.988 0.00 0 H -ATOM 21349 C C . ALA H . 68 ? 27.577 -8.898 -68.074 0.00 0 H -ATOM 21350 O O . ALA H . 68 ? 28.629 -8.990 -67.429 -1.07 0 H -ATOM 21351 C CB . ALA H . 68 ? 26.502 -11.149 -68.163 0.00 0 H -ATOM 21352 N N . THR H . 69 ? 26.800 -7.817 -68.031 0.00 0 H -ATOM 21353 C CA . THR H . 69 ? 27.087 -6.697 -67.126 0.00 0 H -ATOM 21354 C C . THR H . 69 ? 25.824 -6.321 -66.358 0.00 0 H -ATOM 21355 O O . THR H . 69 ? 24.722 -6.271 -66.924 0.00 0 H -ATOM 21356 C CB . THR H . 69 ? 27.645 -5.458 -67.864 0.00 0 H -ATOM 21357 O OG1 . THR H . 69 ? 26.736 -5.058 -68.895 0.00 0 H -ATOM 21358 C CG2 . THR H . 69 ? 29.022 -5.754 -68.488 0.00 0 H -ATOM 21359 N N . PHE H . 70 ? 25.983 -6.066 -65.065 0.00 0 H -ATOM 21360 C CA . PHE H . 70 ? 24.826 -5.848 -64.212 0.00 0 H -ATOM 21361 C C . PHE H . 70 ? 24.777 -4.443 -63.650 0.00 0 H -ATOM 21362 O O . PHE H . 70 ? 25.796 -3.876 -63.249 0.00 0 H -ATOM 21363 C CB . PHE H . 70 ? 24.766 -6.891 -63.085 0.00 0 H -ATOM 21364 C CG . PHE H . 70 ? 24.844 -8.317 -63.569 0.00 0 H -ATOM 21365 C CD1 . PHE H . 70 ? 23.748 -8.925 -64.186 0.00 0 H -ATOM 21366 C CD2 . PHE H . 70 ? 26.016 -9.052 -63.423 0.00 0 H -ATOM 21367 C CE1 . PHE H . 70 ? 23.825 -10.237 -64.639 0.00 0 H -ATOM 21368 C CE2 . PHE H . 70 ? 26.092 -10.360 -63.881 0.00 0 H -ATOM 21369 C CZ . PHE H . 70 ? 25.001 -10.955 -64.484 0.00 0 H -ATOM 21370 N N . THR H . 71 ? 23.565 -3.898 -63.644 0.00 0 H -ATOM 21371 C CA . THR H . 71 ? 23.260 -2.601 -63.065 0.00 0 H -ATOM 21372 C C . THR H . 71 ? 21.893 -2.656 -62.409 0.00 0 H -ATOM 21373 O O . THR H . 71 ? 21.058 -3.508 -62.738 0.00 0 H -ATOM 21374 C CB . THR H . 71 ? 23.201 -1.485 -64.132 0.00 0 H -ATOM 21375 O OG1 . THR H . 71 ? 22.187 -1.795 -65.108 0.00 0 H -ATOM 21376 C CG2 . THR H . 71 ? 24.564 -1.269 -64.804 0.00 0 H -ATOM 21377 N N . THR H . 72 ? 21.662 -1.725 -61.493 -2.19 0 H -ATOM 21378 C CA . THR H . 72 ? 20.361 -1.558 -60.848 0.00 0 H -ATOM 21379 C C . THR H . 72 ? 20.015 -0.071 -60.849 0.00 0 H -ATOM 21380 O O . THR H . 72 ? 20.901 0.781 -60.925 0.00 0 H -ATOM 21381 C CB . THR H . 72 ? 20.395 -2.066 -59.390 0.00 0 H -ATOM 21382 O OG1 . THR H . 72 ? 21.521 -1.494 -58.711 0.00 0 H -ATOM 21383 C CG2 . THR H . 72 ? 20.535 -3.573 -59.347 0.00 0 H -ATOM 21384 N N . ASP H . 73 ? 18.733 0.240 -60.761 0.00 0 H -ATOM 21385 C CA . ASP H . 73 ? 18.298 1.614 -60.612 0.00 0 H -ATOM 21386 C C . ASP H . 73 ? 17.371 1.691 -59.405 0.00 0 H -ATOM 21387 O O . ASP H . 73 ? 16.212 1.258 -59.467 0.00 0 H -ATOM 21388 C CB . ASP H . 73 ? 17.593 2.075 -61.886 0.00 0 H -ATOM 21389 C CG . ASP H . 73 ? 17.079 3.502 -61.804 0.00 0 H -ATOM 21390 O OD1 . ASP H . 73 ? 16.786 3.992 -60.693 0.00 0 H -ATOM 21391 O OD2 . ASP H . 73 ? 16.951 4.132 -62.874 0.00 0 H -ATOM 21392 N N . THR H . 74 ? 17.886 2.242 -58.309 -1.09 0 H -ATOM 21393 C CA . THR H . 74 ? 17.152 2.276 -57.051 0.00 0 H -ATOM 21394 C C . THR H . 74 ? 15.851 3.041 -57.187 0.00 0 H -ATOM 21395 O O . THR H . 74 ? 14.821 2.584 -56.702 -2.55 0 H -ATOM 21396 C CB . THR H . 74 ? 17.967 2.918 -55.928 0.00 0 H -ATOM 21397 O OG1 . THR H . 74 ? 19.324 2.463 -55.990 0.00 0 H -ATOM 21398 C CG2 . THR H . 74 ? 17.370 2.558 -54.583 0.00 0 H -ATOM 21399 N N . SER H . 75 ? 15.898 4.190 -57.860 -2.19 0 H -ATOM 21400 C CA . SER H . 75 ? 14.723 5.056 -57.997 0.00 0 H -ATOM 21401 C C . SER H . 75 ? 13.537 4.415 -58.729 0.00 0 H -ATOM 21402 O O . SER H . 75 ? 12.403 4.859 -58.572 0.00 0 H -ATOM 21403 C CB . SER H . 75 ? 15.092 6.409 -58.620 0.00 0 H -ATOM 21404 O OG . SER H . 75 ? 15.448 6.289 -59.986 0.00 0 H -ATOM 21405 N N . SER H . 76 ? 13.786 3.363 -59.500 0.00 0 H -ATOM 21406 C CA . SER H . 76 ? 12.699 2.685 -60.215 0.00 0 H -ATOM 21407 C C . SER H . 76 ? 12.594 1.202 -59.864 0.00 0 H -ATOM 21408 O O . SER H . 76 ? 11.926 0.433 -60.573 -0.40 0 H -ATOM 21409 C CB . SER H . 76 ? 12.884 2.843 -61.727 0.00 0 H -ATOM 21410 O OG . SER H . 76 ? 14.152 2.356 -62.133 -2.14 0 H -ATOM 21411 N N . ASN H . 77 ? 13.259 0.804 -58.775 0.00 0 H -ATOM 21412 C CA . ASN H . 77 ? 13.340 -0.606 -58.365 0.00 0 H -ATOM 21413 C C . ASN H . 77 ? 13.494 -1.591 -59.521 0.00 0 H -ATOM 21414 O O . ASN H . 77 ? 12.803 -2.611 -59.572 0.00 0 H -ATOM 21415 C CB . ASN H . 77 ? 12.134 -0.993 -57.511 0.00 0 H -ATOM 21416 C CG . ASN H . 77 ? 12.057 -0.202 -56.235 0.00 0 H -ATOM 21417 O OD1 . ASN H . 77 ? 13.073 0.262 -55.720 -0.81 0 H -ATOM 21418 N ND2 . ASN H . 77 ? 10.852 -0.035 -55.719 0.00 0 H -ATOM 21419 N N . THR H . 78 ? 14.396 -1.276 -60.447 0.00 0 H -ATOM 21420 C CA . THR H . 78 ? 14.635 -2.129 -61.606 0.00 0 H -ATOM 21421 C C . THR H . 78 ? 16.081 -2.604 -61.659 0.00 0 H -ATOM 21422 O O . THR H . 78 ? 17.009 -1.807 -61.494 0.00 0 H -ATOM 21423 C CB . THR H . 78 ? 14.277 -1.408 -62.919 0.00 0 H -ATOM 21424 O OG1 . THR H . 78 ? 12.951 -0.879 -62.825 -0.14 0 H -ATOM 21425 C CG2 . THR H . 78 ? 14.345 -2.366 -64.093 0.00 0 H -ATOM 21426 N N . ALA H . 79 ? 16.261 -3.903 -61.873 0.00 0 H -ATOM 21427 C CA . ALA H . 79 ? 17.579 -4.462 -62.128 0.00 0 H -ATOM 21428 C C . ALA H . 79 ? 17.764 -4.659 -63.621 0.00 0 H -ATOM 21429 O O . ALA H . 79 ? 16.804 -4.916 -64.338 0.00 0 H -ATOM 21430 C CB . ALA H . 79 ? 17.746 -5.777 -61.400 0.00 0 H -ATOM 21431 N N . TYR H . 80 ? 19.001 -4.531 -64.085 0.00 0 H -ATOM 21432 C CA . TYR H . 80 ? 19.295 -4.646 -65.502 0.00 0 H -ATOM 21433 C C . TYR H . 80 ? 20.439 -5.596 -65.770 0.00 0 H -ATOM 21434 O O . TYR H . 80 ? 21.418 -5.663 -65.018 0.00 0 H -ATOM 21435 C CB . TYR H . 80 ? 19.659 -3.291 -66.095 0.00 0 H -ATOM 21436 C CG . TYR H . 80 ? 18.570 -2.240 -66.056 0.00 0 H -ATOM 21437 C CD1 . TYR H . 80 ? 17.550 -2.219 -67.007 0.00 0 H -ATOM 21438 C CD2 . TYR H . 80 ? 18.588 -1.239 -65.094 0.00 0 H -ATOM 21439 C CE1 . TYR H . 80 ? 16.568 -1.245 -66.979 0.00 0 H -ATOM 21440 C CE2 . TYR H . 80 ? 17.606 -0.267 -65.059 0.00 0 H -ATOM 21441 C CZ . TYR H . 80 ? 16.600 -0.271 -66.000 0.00 0 H -ATOM 21442 O OH . TYR H . 80 ? 15.624 0.709 -65.944 -6.17 0 H -ATOM 21443 N N . MET H . 81 ? 20.310 -6.320 -66.869 0.00 0 H -ATOM 21444 C CA . MET H . 81 ? 21.390 -7.153 -67.375 0.00 0 H -ATOM 21445 C C . MET H . 81 ? 21.616 -6.867 -68.855 0.00 0 H -ATOM 21446 O O . MET H . 81 ? 20.653 -6.759 -69.636 0.00 0 H -ATOM 21447 C CB . MET H . 81 ? 21.066 -8.627 -67.160 0.00 0 H -ATOM 21448 C CG . MET H . 81 ? 22.214 -9.566 -67.438 0.00 0 H -ATOM 21449 S SD . MET H . 81 ? 21.559 -11.202 -67.768 0.00 0 H -ATOM 21450 C CE . MET H . 81 ? 23.098 -12.110 -67.747 0.00 0 H -ATOM 21451 N N . GLN H . 82 ? 22.890 -6.729 -69.221 0.00 0 H -ATOM 21452 C CA . GLN H . 82 ? 23.275 -6.485 -70.601 0.00 0 H -ATOM 21453 C C . GLN H . 82 ? 24.075 -7.635 -71.172 0.00 0 H -ATOM 21454 O O . GLN H . 82 ? 25.061 -8.080 -70.578 0.00 0 H -ATOM 21455 C CB . GLN H . 82 ? 24.060 -5.184 -70.735 0.00 0 H -ATOM 21456 C CG . GLN H . 82 ? 23.196 -3.948 -70.948 0.00 0 H -ATOM 21457 C CD . GLN H . 82 ? 24.014 -2.722 -71.329 0.00 0 H -ATOM 21458 O OE1 . GLN H . 82 ? 25.052 -2.444 -70.718 -0.95 0 H -ATOM 21459 N NE2 . GLN H . 82 ? 23.549 -1.979 -72.341 -1.93 0 H -ATOM 21460 N N . LEU H . 83 ? 23.624 -8.115 -72.326 0.00 0 H -ATOM 21461 C CA . LEU H . 83 ? 24.341 -9.131 -73.093 0.00 0 H -ATOM 21462 C C . LEU H . 83 ? 24.942 -8.463 -74.326 0.00 0 H -ATOM 21463 O O . LEU H . 83 ? 24.325 -7.579 -74.923 0.00 0 H -ATOM 21464 C CB . LEU H . 83 ? 23.399 -10.272 -73.480 0.00 0 H -ATOM 21465 C CG . LEU H . 83 ? 22.727 -10.974 -72.294 0.00 0 H -ATOM 21466 C CD1 . LEU H . 83 ? 21.494 -11.751 -72.729 0.00 0 H -ATOM 21467 C CD2 . LEU H . 83 ? 23.707 -11.874 -71.548 0.00 0 H -ATOM 21468 N N . SER H . 84 ? 26.152 -8.874 -74.692 0.00 0 H -ATOM 21469 C CA . SER H . 84 ? 26.918 -8.186 -75.725 0.00 0 H -ATOM 21470 C C . SER H . 84 ? 27.756 -9.165 -76.535 0.00 0 H -ATOM 21471 O O . SER H . 84 ? 28.227 -10.173 -75.986 0.00 0 H -ATOM 21472 C CB . SER H . 84 ? 27.826 -7.132 -75.085 0.00 0 H -ATOM 21473 O OG . SER H . 84 ? 28.804 -7.739 -74.256 -2.69 0 H -ATOM 21474 N N . SER H . 85 ? 27.961 -8.841 -77.821 0.00 0 H -ATOM 21475 C CA . SER H . 85 ? 28.618 -9.729 -78.813 0.00 0 H -ATOM 21476 C C . SER H . 85 ? 27.763 -10.963 -79.050 0.00 0 H -ATOM 21477 O O . SER H . 85 ? 28.264 -12.087 -79.119 -3.21 0 H -ATOM 21478 C CB . SER H . 85 ? 30.037 -10.146 -78.390 0.00 0 H -ATOM 21479 O OG . SER H . 85 ? 30.894 -9.030 -78.261 -2.55 0 H -ATOM 21480 N N . LEU H . 86 ? 26.463 -10.735 -79.171 0.00 0 H -ATOM 21481 C CA . LEU H . 86 ? 25.502 -11.817 -79.211 0.00 0 H -ATOM 21482 C C . LEU H . 86 ? 25.811 -12.829 -80.310 0.00 0 H -ATOM 21483 O O . LEU H . 86 ? 26.132 -12.457 -81.440 -1.07 0 H -ATOM 21484 C CB . LEU H . 86 ? 24.087 -11.261 -79.352 0.00 0 H -ATOM 21485 C CG . LEU H . 86 ? 23.577 -10.419 -78.183 0.00 0 H -ATOM 21486 C CD1 . LEU H . 86 ? 22.386 -9.590 -78.621 0.00 0 H -ATOM 21487 C CD2 . LEU H . 86 ? 23.209 -11.284 -76.993 0.00 0 H -ATOM 21488 N N . THR H . 87 ? 25.760 -14.107 -79.939 0.00 0 H -ATOM 21489 C CA . THR H . 87 ? 25.847 -15.231 -80.874 0.00 0 H -ATOM 21490 C C . THR H . 87 ? 24.634 -16.137 -80.655 0.00 0 H -ATOM 21491 O O . THR H . 87 ? 23.619 -15.696 -80.122 0.00 0 H -ATOM 21492 C CB . THR H . 87 ? 27.156 -16.041 -80.707 0.00 0 H -ATOM 21493 O OG1 . THR H . 87 ? 27.198 -16.638 -79.404 -1.07 0 H -ATOM 21494 C CG2 . THR H . 87 ? 28.394 -15.154 -80.921 0.00 0 H -ATOM 21495 N N . SER H . 88 ? 24.742 -17.395 -81.067 0.00 0 H -ATOM 21496 C CA . SER H . 88 ? 23.663 -18.368 -80.890 0.00 0 H -ATOM 21497 C C . SER H . 88 ? 23.688 -18.935 -79.472 0.00 0 H -ATOM 21498 O O . SER H . 88 ? 22.667 -19.411 -78.967 -2.69 0 H -ATOM 21499 C CB . SER H . 88 ? 23.809 -19.502 -81.902 0.00 0 H -ATOM 21500 O OG . SER H . 88 ? 24.441 -19.040 -83.082 -0.14 0 H -ATOM 21501 N N . GLU H . 89 ? 24.871 -18.887 -78.852 0.00 0 H -ATOM 21502 C CA . GLU H . 89 ? 25.067 -19.306 -77.464 0.00 0 H -ATOM 21503 C C . GLU H . 89 ? 24.219 -18.454 -76.542 0.00 0 H -ATOM 21504 O O . GLU H . 89 ? 23.697 -18.941 -75.546 0.00 0 H -ATOM 21505 C CB . GLU H . 89 ? 26.534 -19.165 -77.036 0.00 0 H -ATOM 21506 C CG . GLU H . 89 ? 27.567 -19.652 -78.035 0.00 0 H -ATOM 21507 C CD . GLU H . 89 ? 27.457 -21.135 -78.309 0.00 0 H -ATOM 21508 O OE1 . GLU H . 89 ? 26.521 -21.541 -79.036 -2.55 0 H -ATOM 21509 O OE2 . GLU H . 89 ? 28.315 -21.893 -77.804 0.00 0 H -ATOM 21510 N N . ASP H . 90 ? 24.088 -17.178 -76.886 0.00 0 H -ATOM 21511 C CA . ASP H . 90 ? 23.396 -16.218 -76.045 0.00 0 H -ATOM 21512 C C . ASP H . 90 ? 21.894 -16.306 -76.220 0.00 0 H -ATOM 21513 O O . ASP H . 90 ? 21.130 -15.688 -75.482 0.00 0 H -ATOM 21514 C CB . ASP H . 90 ? 23.906 -14.826 -76.364 0.00 0 H -ATOM 21515 C CG . ASP H . 90 ? 25.413 -14.742 -76.276 0.00 0 H -ATOM 21516 O OD1 . ASP H . 90 ? 26.017 -15.491 -75.470 -2.14 0 H -ATOM 21517 O OD2 . ASP H . 90 ? 26.001 -13.933 -77.017 0.00 0 H -ATOM 21518 N N . SER H . 91 ? 21.481 -17.099 -77.198 0.00 0 H -ATOM 21519 C CA . SER H . 91 ? 20.081 -17.299 -77.487 0.00 0 H -ATOM 21520 C C . SER H . 91 ? 19.482 -18.221 -76.414 0.00 0 H -ATOM 21521 O O . SER H . 91 ? 19.839 -19.402 -76.320 -2.14 0 H -ATOM 21522 C CB . SER H . 91 ? 19.937 -17.878 -78.896 0.00 0 H -ATOM 21523 O OG . SER H . 91 ? 18.817 -17.337 -79.564 -0.54 0 H -ATOM 21524 N N . ALA H . 92 ? 18.599 -17.663 -75.584 0.00 0 H -ATOM 21525 C CA . ALA H . 92 ? 18.046 -18.381 -74.429 0.00 0 H -ATOM 21526 C C . ALA H . 92 ? 16.894 -17.638 -73.790 0.00 0 H -ATOM 21527 O O . ALA H . 92 ? 16.490 -16.583 -74.261 -1.07 0 H -ATOM 21528 C CB . ALA H . 92 ? 19.124 -18.626 -73.387 0.00 0 H -ATOM 21529 N N . VAL H . 93 ? 16.359 -18.211 -72.717 -1.09 0 H -ATOM 21530 C CA . VAL H . 93 ? 15.453 -17.492 -71.820 0.00 0 H -ATOM 21531 C C . VAL H . 93 ? 16.242 -17.078 -70.570 0.00 0 H -ATOM 21532 O O . VAL H . 93 ? 17.104 -17.833 -70.072 0.00 0 H -ATOM 21533 C CB . VAL H . 93 ? 14.216 -18.332 -71.455 0.00 0 H -ATOM 21534 C CG1 . VAL H . 93 ? 13.237 -17.529 -70.594 0.00 0 H -ATOM 21535 C CG2 . VAL H . 93 ? 13.539 -18.826 -72.724 0.00 0 H -ATOM 21536 N N . TYR H . 94 ? 15.974 -15.869 -70.086 0.00 0 H -ATOM 21537 C CA . TYR H . 94 ? 16.745 -15.318 -68.982 0.00 0 H -ATOM 21538 C C . TYR H . 94 ? 15.855 -15.015 -67.791 0.00 0 H -ATOM 21539 O O . TYR H . 94 ? 14.833 -14.339 -67.917 0.00 0 H -ATOM 21540 C CB . TYR H . 94 ? 17.560 -14.093 -69.442 0.00 0 H -ATOM 21541 C CG . TYR H . 94 ? 18.705 -14.479 -70.362 0.00 0 H -ATOM 21542 C CD1 . TYR H . 94 ? 18.496 -14.673 -71.732 0.00 0 H -ATOM 21543 C CD2 . TYR H . 94 ? 19.990 -14.687 -69.859 0.00 0 H -ATOM 21544 C CE1 . TYR H . 94 ? 19.531 -15.047 -72.574 0.00 0 H -ATOM 21545 C CE2 . TYR H . 94 ? 21.033 -15.063 -70.696 0.00 0 H -ATOM 21546 C CZ . TYR H . 94 ? 20.797 -15.241 -72.051 0.00 0 H -ATOM 21547 O OH . TYR H . 94 ? 21.827 -15.620 -72.882 0.00 0 H -ATOM 21548 N N . TYR H . 95 ? 16.237 -15.551 -66.638 0.00 0 H -ATOM 21549 C CA . TYR H . 95 ? 15.483 -15.318 -65.402 0.00 0 H -ATOM 21550 C C . TYR H . 95 ? 16.205 -14.389 -64.411 0.00 0 H -ATOM 21551 O O . TYR H . 95 ? 17.433 -14.468 -64.230 0.00 0 H -ATOM 21552 C CB . TYR H . 95 ? 15.115 -16.655 -64.723 0.00 0 H -ATOM 21553 C CG . TYR H . 95 ? 14.152 -17.501 -65.528 0.00 0 H -ATOM 21554 C CD1 . TYR H . 95 ? 14.594 -18.622 -66.231 0.00 0 H -ATOM 21555 C CD2 . TYR H . 95 ? 12.797 -17.171 -65.595 0.00 0 H -ATOM 21556 C CE1 . TYR H . 95 ? 13.716 -19.393 -66.978 0.00 0 H -ATOM 21557 C CE2 . TYR H . 95 ? 11.908 -17.932 -66.340 0.00 0 H -ATOM 21558 C CZ . TYR H . 95 ? 12.373 -19.037 -67.028 0.00 0 H -ATOM 21559 O OH . TYR H . 95 ? 11.484 -19.783 -67.759 -8.57 0 H -ATOM 21560 N N . CYS H . 96 ? 15.437 -13.490 -63.797 0.00 0 H -ATOM 21561 C CA . CYS H . 96 ? 15.891 -12.838 -62.576 0.00 0 H -ATOM 21562 C C . CYS H . 96 ? 15.124 -13.425 -61.400 0.00 0 H -ATOM 21563 O O . CYS H . 96 ? 13.919 -13.714 -61.501 0.00 0 H -ATOM 21564 C CB . CYS H . 96 ? 15.715 -11.320 -62.617 0.00 0 H -ATOM 21565 S SG . CYS H . 96 ? 13.996 -10.852 -62.828 0.00 0 H -ATOM 21566 N N . SER H . 97 ? 15.843 -13.628 -60.300 0.00 0 H -ATOM 21567 C CA . SER H . 97 ? 15.226 -14.004 -59.043 0.00 0 H -ATOM 21568 C C . SER H . 97 ? 15.865 -13.226 -57.901 0.00 0 H -ATOM 21569 O O . SER H . 97 ? 16.531 -12.211 -58.125 0.00 0 H -ATOM 21570 C CB . SER H . 97 ? 15.283 -15.524 -58.818 0.00 0 H -ATOM 21571 O OG . SER H . 97 ? 16.545 -15.938 -58.337 0.00 0 H -ATOM 21572 N N . ARG H . 98 ? 15.669 -13.724 -56.686 0.00 0 H -ATOM 21573 C CA . ARG H . 98 ? 15.904 -12.973 -55.465 0.00 0 H -ATOM 21574 C C . ARG H . 98 ? 16.739 -13.830 -54.542 0.00 0 H -ATOM 21575 O O . ARG H . 98 ? 16.536 -15.036 -54.488 0.00 0 H -ATOM 21576 C CB . ARG H . 98 ? 14.547 -12.731 -54.816 0.00 0 H -ATOM 21577 C CG . ARG H . 98 ? 14.528 -11.703 -53.720 0.00 0 H -ATOM 21578 C CD . ARG H . 98 ? 13.106 -11.248 -53.479 0.00 0 H -ATOM 21579 N NE . ARG H . 98 ? 12.353 -12.144 -52.610 0.00 0 H -ATOM 21580 C CZ . ARG H . 98 ? 11.682 -11.745 -51.533 0.00 0 H -ATOM 21581 N NH1 . ARG H . 98 ? 11.659 -10.462 -51.184 -1.09 0 H -ATOM 21582 N NH2 . ARG H . 98 ? 11.025 -12.632 -50.802 0.00 0 H -ATOM 21583 N N . ALA H . 99 ? 17.672 -13.238 -53.804 0.00 0 H -ATOM 21584 C CA . ALA H . 99 ? 18.393 -14.049 -52.818 0.00 0 H -ATOM 21585 C C . ALA H . 99 ? 18.969 -13.319 -51.615 0.00 0 H -ATOM 21586 O O . ALA H . 99 ? 19.296 -12.128 -51.675 0.00 0 H -ATOM 21587 C CB . ALA H . 99 ? 19.462 -14.929 -53.480 0.00 0 H -ATOM 21588 N N . LEU H . 100 ? 19.052 -14.066 -50.517 0.00 0 H -ATOM 21589 C CA . LEU H . 100 ? 19.828 -13.697 -49.342 0.00 0 H -ATOM 21590 C C . LEU H . 100 ? 20.707 -14.898 -49.095 0.00 0 H -ATOM 21591 O O . LEU H . 100 ? 20.420 -15.972 -49.618 0.00 0 H -ATOM 21592 C CB . LEU H . 100 ? 18.924 -13.473 -48.131 0.00 0 H -ATOM 21593 C CG . LEU H . 100 ? 17.706 -12.552 -48.242 0.00 0 H -ATOM 21594 C CD1 . LEU H . 100 ? 16.676 -12.945 -47.191 0.00 0 H -ATOM 21595 C CD2 . LEU H . 100 ? 18.105 -11.088 -48.110 0.00 0 H -ATOM 21596 N N . ALA H . 101 ? 21.768 -14.726 -48.307 0.00 0 H -ATOM 21597 C CA . ALA H . 101 ? 22.700 -15.818 -47.994 0.00 0 H -ATOM 21598 C C . ALA H . 101 ? 21.965 -17.032 -47.417 0.00 0 H -ATOM 21599 O O . ALA H . 101 ? 22.391 -18.184 -47.562 0.00 0 H -ATOM 21600 C CB . ALA H . 101 ? 23.782 -15.331 -47.037 0.00 0 H -ATOM 21601 N N . LEU H . 102 ? 20.827 -16.747 -46.805 0.00 0 H -ATOM 21602 C CA . LEU H . 102 ? 20.081 -17.699 -46.017 0.00 0 H -ATOM 21603 C C . LEU H . 102 ? 18.910 -18.341 -46.780 0.00 0 H -ATOM 21604 O O . LEU H . 102 ? 18.476 -19.447 -46.444 0.00 0 H -ATOM 21605 C CB . LEU H . 102 ? 19.583 -16.955 -44.772 0.00 0 H -ATOM 21606 C CG . LEU H . 102 ? 18.199 -17.281 -44.219 0.00 0 H -ATOM 21607 C CD1 . LEU H . 102 ? 18.338 -18.370 -43.167 0.00 0 H -ATOM 21608 C CD2 . LEU H . 102 ? 17.527 -16.045 -43.655 0.00 0 H -ATOM 21609 N N . TYR H . 103 ? 18.400 -17.643 -47.789 0.00 0 H -ATOM 21610 C CA . TYR H . 103 ? 17.193 -18.044 -48.515 0.00 0 H -ATOM 21611 C C . TYR H . 103 ? 17.338 -17.582 -49.967 0.00 0 H -ATOM 21612 O O . TYR H . 103 ? 17.182 -16.381 -50.283 0.00 0 H -ATOM 21613 C CB . TYR H . 103 ? 15.976 -17.375 -47.878 0.00 0 H -ATOM 21614 C CG . TYR H . 103 ? 14.605 -17.999 -48.115 0.00 0 H -ATOM 21615 C CD1 . TYR H . 103 ? 14.280 -19.264 -47.620 0.00 0 H -ATOM 21616 C CD2 . TYR H . 103 ? 13.603 -17.275 -48.755 0.00 0 H -ATOM 21617 C CE1 . TYR H . 103 ? 13.012 -19.808 -47.807 0.00 0 H -ATOM 21618 C CE2 . TYR H . 103 ? 12.331 -17.801 -48.936 0.00 0 H -ATOM 21619 C CZ . TYR H . 103 ? 12.036 -19.066 -48.467 0.00 0 H -ATOM 21620 O OH . TYR H . 103 ? 10.761 -19.566 -48.663 -2.14 0 H -ATOM 21621 N N . ALA H . 104 ? 17.637 -18.541 -50.842 0.00 0 H -ATOM 21622 C CA . ALA H . 104 ? 17.952 -18.246 -52.225 0.00 0 H -ATOM 21623 C C . ALA H . 104 ? 16.800 -18.576 -53.151 0.00 0 H -ATOM 21624 O O . ALA H . 104 ? 16.271 -19.680 -53.124 0.00 0 H -ATOM 21625 C CB . ALA H . 104 ? 19.213 -18.985 -52.655 0.00 0 H -ATOM 21626 N N . MET H . 105 ? 16.416 -17.592 -53.957 0.00 0 H -ATOM 21627 C CA . MET H . 105 ? 15.544 -17.777 -55.121 0.00 0 H -ATOM 21628 C C . MET H . 105 ? 14.121 -18.236 -54.811 0.00 0 H -ATOM 21629 O O . MET H . 105 ? 13.590 -19.152 -55.442 0.00 0 H -ATOM 21630 C CB . MET H . 105 ? 16.237 -18.634 -56.184 0.00 0 H -ATOM 21631 C CG . MET H . 105 ? 17.628 -18.119 -56.498 0.00 0 H -ATOM 21632 S SD . MET H . 105 ? 18.403 -18.913 -57.910 0.00 0 H -ATOM 21633 C CE . MET H . 105 ? 20.133 -18.566 -57.577 0.00 0 H -ATOM 21634 N N . ASP H . 106 ? 13.508 -17.571 -53.837 0.00 0 H -ATOM 21635 C CA . ASP H . 106 ? 12.116 -17.812 -53.472 0.00 0 H -ATOM 21636 C C . ASP H . 106 ? 11.208 -17.395 -54.606 0.00 0 H -ATOM 21637 O O . ASP H . 106 ? 10.336 -18.154 -55.017 -2.69 0 H -ATOM 21638 C CB . ASP H . 106 ? 11.724 -17.086 -52.171 0.00 0 H -ATOM 21639 C CG . ASP H . 106 ? 12.575 -15.834 -51.885 0.00 0 H -ATOM 21640 O OD1 . ASP H . 106 ? 13.375 -15.397 -52.740 0.00 0 H -ATOM 21641 O OD2 . ASP H . 106 ? 12.443 -15.272 -50.779 -1.07 0 H -ATOM 21642 N N . TYR H . 107 ? 11.443 -16.198 -55.126 0.00 0 H -ATOM 21643 C CA . TYR H . 107 ? 10.600 -15.628 -56.159 0.00 0 H -ATOM 21644 C C . TYR H . 107 ? 11.353 -15.460 -57.474 0.00 0 H -ATOM 21645 O O . TYR H . 107 ? 12.559 -15.215 -57.477 0.00 0 H -ATOM 21646 C CB . TYR H . 107 ? 10.024 -14.302 -55.661 0.00 0 H -ATOM 21647 C CG . TYR H . 107 ? 8.880 -14.502 -54.698 0.00 0 H -ATOM 21648 C CD1 . TYR H . 107 ? 7.563 -14.418 -55.142 0.00 0 H -ATOM 21649 C CD2 . TYR H . 107 ? 9.108 -14.810 -53.347 0.00 0 H -ATOM 21650 C CE1 . TYR H . 107 ? 6.498 -14.623 -54.276 0.00 0 H -ATOM 21651 C CE2 . TYR H . 107 ? 8.047 -15.021 -52.472 0.00 0 H -ATOM 21652 C CZ . TYR H . 107 ? 6.743 -14.923 -52.944 0.00 0 H -ATOM 21653 O OH . TYR H . 107 ? 5.665 -15.115 -52.112 -2.28 0 H -ATOM 21654 N N . TRP H . 108 ? 10.638 -15.608 -58.588 0.00 0 H -ATOM 21655 C CA . TRP H . 108 ? 11.232 -15.523 -59.923 0.00 0 H -ATOM 21656 C C . TRP H . 108 ? 10.397 -14.673 -60.822 0.00 0 H -ATOM 21657 O O . TRP H . 108 ? 9.169 -14.659 -60.711 -0.54 0 H -ATOM 21658 C CB . TRP H . 108 ? 11.335 -16.906 -60.559 0.00 0 H -ATOM 21659 C CG . TRP H . 108 ? 12.254 -17.896 -59.877 0.00 0 H -ATOM 21660 C CD1 . TRP H . 108 ? 12.150 -18.413 -58.590 0.00 0 H -ATOM 21661 C CD2 . TRP H . 108 ? 13.434 -18.561 -60.457 0.00 0 H -ATOM 21662 N NE1 . TRP H . 108 ? 13.160 -19.306 -58.334 0.00 0 H -ATOM 21663 C CE2 . TRP H . 108 ? 13.963 -19.443 -59.410 0.00 0 H -ATOM 21664 C CE3 . TRP H . 108 ? 14.086 -18.505 -61.687 0.00 0 H -ATOM 21665 C CZ2 . TRP H . 108 ? 15.092 -20.227 -59.610 0.00 0 H -ATOM 21666 C CZ3 . TRP H . 108 ? 15.221 -19.299 -61.875 0.00 0 H -ATOM 21667 C CH2 . TRP H . 108 ? 15.711 -20.140 -60.859 0.00 0 H -ATOM 21668 N N . GLY H . 109 ? 11.060 -13.967 -61.738 0.00 0 H -ATOM 21669 C CA . GLY H . 109 ? 10.377 -13.268 -62.827 0.00 0 H -ATOM 21670 C C . GLY H . 109 ? 9.858 -14.258 -63.857 0.00 0 H -ATOM 21671 O O . GLY H . 109 ? 10.172 -15.451 -63.799 0.00 0 H -ATOM 21672 N N . GLN H . 110 ? 9.067 -13.763 -64.807 0.00 0 H -ATOM 21673 C CA . GLN H . 110 ? 8.387 -14.630 -65.779 0.00 0 H -ATOM 21674 C C . GLN H . 110 ? 9.301 -15.159 -66.901 0.00 0 H -ATOM 21675 O O . GLN H . 110 ? 8.943 -16.109 -67.598 -2.28 0 H -ATOM 21676 C CB . GLN H . 110 ? 7.136 -13.947 -66.354 0.00 0 H -ATOM 21677 C CG . GLN H . 110 ? 7.356 -13.165 -67.637 0.00 0 H -ATOM 21678 C CD . GLN H . 110 ? 7.594 -11.682 -67.412 0.00 0 H -ATOM 21679 O OE1 . GLN H . 110 ? 8.183 -11.267 -66.411 0.00 0 H -ATOM 21680 N NE2 . GLN H . 110 ? 7.136 -10.870 -68.358 -1.68 0 H -ATOM 21681 N N . GLY H . 111 ? 10.472 -14.544 -67.061 0.00 0 H -ATOM 21682 C CA . GLY H . 111 ? 11.436 -14.934 -68.089 0.00 0 H -ATOM 21683 C C . GLY H . 111 ? 11.494 -13.976 -69.262 0.00 0 H -ATOM 21684 O O . GLY H . 111 ? 10.508 -13.325 -69.576 -1.21 0 H -ATOM 21685 N N . THR H . 112 ? 12.660 -13.880 -69.896 0.00 0 H -ATOM 21686 C CA . THR H . 112 ? 12.808 -13.136 -71.151 0.00 0 H -ATOM 21687 C C . THR H . 112 ? 13.663 -13.930 -72.137 0.00 0 H -ATOM 21688 O O . THR H . 112 ? 14.814 -14.292 -71.833 0.00 0 H -ATOM 21689 C CB . THR H . 112 ? 13.425 -11.733 -70.947 0.00 0 H -ATOM 21690 O OG1 . THR H . 112 ? 12.620 -10.980 -70.034 0.00 0 H -ATOM 21691 C CG2 . THR H . 112 ? 13.488 -10.979 -72.267 0.00 0 H -ATOM 21692 N N . SER H . 113 ? 13.095 -14.205 -73.312 -1.09 0 H -ATOM 21693 C CA . SER H . 113 ? 13.839 -14.907 -74.357 0.00 0 H -ATOM 21694 C C . SER H . 113 ? 14.574 -13.934 -75.262 0.00 0 H -ATOM 21695 O O . SER H . 113 ? 14.021 -12.944 -75.738 0.00 0 H -ATOM 21696 C CB . SER H . 113 ? 12.945 -15.837 -75.173 0.00 0 H -ATOM 21697 O OG . SER H . 113 ? 11.778 -15.163 -75.600 -0.81 0 H -ATOM 21698 N N . VAL H . 114 ? 15.847 -14.226 -75.448 0.00 0 H -ATOM 21699 C CA . VAL H . 114 ? 16.700 -13.522 -76.372 0.00 0 H -ATOM 21700 C C . VAL H . 114 ? 17.030 -14.506 -77.493 0.00 0 H -ATOM 21701 O O . VAL H . 114 ? 17.827 -15.439 -77.302 0.00 0 H -ATOM 21702 C CB . VAL H . 114 ? 18.011 -13.094 -75.691 0.00 0 H -ATOM 21703 C CG1 . VAL H . 114 ? 18.886 -12.315 -76.658 0.00 0 H -ATOM 21704 C CG2 . VAL H . 114 ? 17.721 -12.278 -74.444 0.00 0 H -ATOM 21705 N N . THR H . 115 ? 16.395 -14.313 -78.646 0.00 0 H -ATOM 21706 C CA . THR H . 115 ? 16.777 -15.032 -79.862 0.00 0 H -ATOM 21707 C C . THR H . 115 ? 17.741 -14.168 -80.688 0.00 0 H -ATOM 21708 O O . THR H . 115 ? 17.539 -12.958 -80.820 0.00 0 H -ATOM 21709 C CB . THR H . 115 ? 15.550 -15.448 -80.691 0.00 0 H -ATOM 21710 O OG1 . THR H . 115 ? 14.576 -14.399 -80.646 -1.07 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H -ATOM 21712 N N . VAL H . 116 ? 18.797 -14.790 -81.214 -1.09 0 H -ATOM 21713 C CA . VAL H . 116 ? 19.829 -14.078 -81.970 0.00 0 H -ATOM 21714 C C . VAL H . 116 ? 19.964 -14.616 -83.401 0.00 0 H -ATOM 21715 O O . VAL H . 116 ? 20.699 -15.581 -83.649 0.00 0 H -ATOM 21716 C CB . VAL H . 116 ? 21.196 -14.132 -81.253 0.00 0 H -ATOM 21717 C CG1 . VAL H . 116 ? 22.240 -13.329 -82.014 0.00 0 H -ATOM 21718 C CG2 . VAL H . 116 ? 21.076 -13.605 -79.835 0.00 0 H -ATOM 21719 N N . SER H . 117 ? 19.262 -13.983 -84.341 0.00 0 H -ATOM 21720 C CA . SER H . 117 ? 19.268 -14.426 -85.737 0.00 0 H -ATOM 21721 C C . SER H . 117 ? 19.354 -13.274 -86.740 0.00 0 H -ATOM 21722 O O . SER H . 117 ? 18.677 -12.253 -86.591 -3.21 0 H -ATOM 21723 C CB . SER H . 117 ? 18.031 -15.279 -86.025 0.00 0 H -ATOM 21724 O OG . SER H . 117 ? 18.108 -15.890 -87.303 -2.95 0 H -ATOM 21725 N N . SER H . 118 ? 20.184 -13.457 -87.766 0.00 0 H -ATOM 21726 C CA . SER H . 118 ? 20.314 -12.476 -88.844 0.00 0 H -ATOM 21727 C C . SER H . 118 ? 19.188 -12.645 -89.859 0.00 0 H -ATOM 21728 O O . SER H . 118 ? 19.328 -12.314 -91.037 -0.81 0 H -ATOM 21729 C CB . SER H . 118 ? 21.698 -12.554 -89.509 0.00 0 H -ATOM 21730 O OG . SER H . 118 ? 22.101 -13.894 -89.703 -0.95 0 H -ATOM 21731 N N . ALA H . 119 ? 18.061 -13.154 -89.376 0.00 0 H -ATOM 21732 C CA . ALA H . 119 ? 16.887 -13.366 -90.197 0.00 0 H -ATOM 21733 C C . ALA H . 119 ? 15.901 -12.243 -89.986 0.00 0 H -ATOM 21734 O O . ALA H . 119 ? 15.546 -11.927 -88.852 -3.62 0 H -ATOM 21735 C CB . ALA H . 119 ? 16.242 -14.691 -89.848 0.00 0 H -ATOM 21736 N N . LYS H . 120 ? 15.462 -11.641 -91.084 0.00 0 H -ATOM 21737 C CA . LYS H . 120 ? 14.417 -10.623 -91.055 0.00 0 H -ATOM 21738 C C . LYS H . 120 ? 13.057 -11.278 -90.816 0.00 0 H -ATOM 21739 O O . LYS H . 120 ? 12.932 -12.504 -90.906 0.00 0 H -ATOM 21740 C CB . LYS H . 120 ? 14.406 -9.833 -92.371 0.00 0 H -ATOM 21741 C CG . LYS H . 120 ? 14.875 -10.631 -93.580 0.00 0 H -ATOM 21742 C CD . LYS H . 120 ? 14.231 -10.170 -94.873 0.00 0 H -ATOM 21743 C CE . LYS H . 120 ? 14.653 -11.095 -96.004 0.00 0 H -ATOM 21744 N NZ . LYS H . 120 ? 14.100 -10.662 -97.314 0.00 0 H -ATOM 21745 N N . THR H . 121 ? 12.044 -10.466 -90.515 -1.09 0 H -ATOM 21746 C CA . THR H . 121 ? 10.683 -10.965 -90.378 0.00 0 H -ATOM 21747 C C . THR H . 121 ? 10.293 -11.668 -91.662 0.00 0 H -ATOM 21748 O O . THR H . 121 ? 10.711 -11.255 -92.745 0.00 0 H -ATOM 21749 C CB . THR H . 121 ? 9.693 -9.825 -90.084 0.00 0 H -ATOM 21750 O OG1 . THR H . 121 ? 10.027 -9.231 -88.828 -2.95 0 H -ATOM 21751 C CG2 . THR H . 121 ? 8.246 -10.327 -90.022 0.00 0 H -ATOM 21752 N N . THR H . 122 ? 9.525 -12.749 -91.535 0.00 0 H -ATOM 21753 C CA . THR H . 122 ? 8.969 -13.453 -92.693 0.00 0 H -ATOM 21754 C C . THR H . 122 ? 7.604 -14.076 -92.375 0.00 0 H -ATOM 21755 O O . THR H . 122 ? 7.442 -14.712 -91.328 0.00 0 H -ATOM 21756 C CB . THR H . 122 ? 9.918 -14.555 -93.197 0.00 0 H -ATOM 21757 O OG1 . THR H . 122 ? 11.279 -14.152 -92.989 -2.14 0 H -ATOM 21758 C CG2 . THR H . 122 ? 9.687 -14.816 -94.674 0.00 0 H -ATOM 21759 N N . PRO H . 123 ? 6.612 -13.887 -93.270 0.00 0 H -ATOM 21760 C CA . PRO H . 123 ? 5.353 -14.617 -93.113 0.00 0 H -ATOM 21761 C C . PRO H . 123 ? 5.549 -16.126 -93.329 0.00 0 H -ATOM 21762 O O . PRO H . 123 ? 6.473 -16.534 -94.045 -1.07 0 H -ATOM 21763 C CB . PRO H . 123 ? 4.457 -14.024 -94.211 0.00 0 H -ATOM 21764 C CG . PRO H . 123 ? 5.402 -13.462 -95.215 0.00 0 H -ATOM 21765 C CD . PRO H . 123 ? 6.562 -12.950 -94.408 0.00 0 H -ATOM 21766 N N . PRO H . 124 ? 4.698 -16.953 -92.698 0.00 0 H -ATOM 21767 C CA . PRO H . 124 ? 4.793 -18.392 -92.904 0.00 0 H -ATOM 21768 C C . PRO H . 124 ? 4.041 -18.844 -94.153 0.00 0 H -ATOM 21769 O O . PRO H . 124 ? 2.982 -18.296 -94.470 -1.07 0 H -ATOM 21770 C CB . PRO H . 124 ? 4.118 -18.957 -91.657 0.00 0 H -ATOM 21771 C CG . PRO H . 124 ? 3.100 -17.933 -91.285 0.00 0 H -ATOM 21772 C CD . PRO H . 124 ? 3.637 -16.598 -91.736 0.00 0 H -ATOM 21773 N N . SER H . 125 ? 4.588 -19.829 -94.857 0.00 0 H -ATOM 21774 C CA . SER H . 125 ? 3.852 -20.468 -95.941 0.00 0 H -ATOM 21775 C C . SER H . 125 ? 3.007 -21.610 -95.385 0.00 0 H -ATOM 21776 O O . SER H . 125 ? 3.475 -22.402 -94.559 0.00 0 H -ATOM 21777 C CB . SER H . 125 ? 4.795 -20.948 -97.039 0.00 0 H -ATOM 21778 O OG . SER H . 125 ? 5.161 -19.862 -97.867 0.00 0 H -ATOM 21779 N N . VAL H . 126 ? 1.754 -21.668 -95.822 -3.28 0 H -ATOM 21780 C CA . VAL H . 126 ? 0.803 -22.646 -95.302 0.00 0 H -ATOM 21781 C C . VAL H . 126 ? 0.411 -23.647 -96.383 0.00 0 H -ATOM 21782 O O . VAL H . 126 ? -0.330 -23.324 -97.313 -1.07 0 H -ATOM 21783 C CB . VAL H . 126 ? -0.453 -21.961 -94.718 0.00 0 H -ATOM 21784 C CG1 . VAL H . 126 ? -1.416 -22.985 -94.136 0.00 0 H -ATOM 21785 C CG2 . VAL H . 126 ? -0.055 -20.963 -93.648 0.00 0 H -ATOM 21786 N N . TYR H . 127 ? 0.916 -24.865 -96.256 0.00 0 H -ATOM 21787 C CA . TYR H . 127 ? 0.620 -25.901 -97.225 0.00 0 H -ATOM 21788 C C . TYR H . 127 ? -0.309 -26.959 -96.633 0.00 0 H -ATOM 21789 O O . TYR H . 127 ? -0.073 -27.428 -95.523 0.00 0 H -ATOM 21790 C CB . TYR H . 127 ? 1.909 -26.543 -97.712 0.00 0 H -ATOM 21791 C CG . TYR H . 127 ? 2.914 -25.572 -98.292 0.00 0 H -ATOM 21792 C CD1 . TYR H . 127 ? 2.594 -24.744 -99.369 0.00 0 H -ATOM 21793 C CD2 . TYR H . 127 ? 4.200 -25.507 -97.780 0.00 0 H -ATOM 21794 C CE1 . TYR H . 127 ? 3.529 -23.867 -99.905 0.00 0 H -ATOM 21795 C CE2 . TYR H . 127 ? 5.144 -24.637 -98.305 0.00 0 H -ATOM 21796 C CZ . TYR H . 127 ? 4.810 -23.823 -99.365 0.00 0 H -ATOM 21797 O OH . TYR H . 127 ? 5.778 -22.976 -99.863 -1.88 0 H -ATOM 21798 N N . PRO H . 128 ? -1.390 -27.311 -97.360 0.00 0 H -ATOM 21799 C CA . PRO H . 128 ? -2.283 -28.412 -96.982 0.00 0 H -ATOM 21800 C C . PRO H . 128 ? -1.594 -29.782 -96.911 0.00 0 H -ATOM 21801 O O . PRO H . 128 ? -0.670 -30.056 -97.673 -2.14 0 H -ATOM 21802 C CB . PRO H . 128 ? -3.334 -28.419 -98.107 0.00 0 H -ATOM 21803 C CG . PRO H . 128 ? -2.796 -27.540 -99.191 0.00 0 H -ATOM 21804 C CD . PRO H . 128 ? -1.942 -26.535 -98.487 0.00 0 H -ATOM 21805 N N . LEU H . 129 ? -2.047 -30.628 -95.993 0.00 0 H -ATOM 21806 C CA . LEU H . 129 ? -1.610 -32.021 -95.945 0.00 0 H -ATOM 21807 C C . LEU H . 129 ? -2.805 -32.982 -96.055 0.00 0 H -ATOM 21808 O O . LEU H . 129 ? -3.393 -33.380 -95.049 0.00 0 H -ATOM 21809 C CB . LEU H . 129 ? -0.794 -32.305 -94.676 0.00 0 H -ATOM 21810 C CG . LEU H . 129 ? 0.406 -31.426 -94.304 0.00 0 H -ATOM 21811 C CD1 . LEU H . 129 ? 1.023 -31.919 -93.006 0.00 0 H -ATOM 21812 C CD2 . LEU H . 129 ? 1.461 -31.386 -95.399 0.00 0 H -ATOM 21813 N N . ALA H . 130 ? -3.166 -33.324 -97.292 -2.19 0 H -ATOM 21814 C CA . ALA H . 130 ? -4.201 -34.320 -97.585 0.00 0 H -ATOM 21815 C C . ALA H . 130 ? -3.561 -35.705 -97.703 0.00 0 H -ATOM 21816 O O . ALA H . 130 ? -2.417 -35.810 -98.143 -1.07 0 H -ATOM 21817 C CB . ALA H . 130 ? -4.926 -33.958 -98.873 0.00 0 H -ATOM 21818 N N . PRO H . 131 ? -4.291 -36.776 -97.325 0.00 0 H -ATOM 21819 C CA . PRO H . 131 ? -3.632 -38.082 -97.329 0.00 0 H -ATOM 21820 C C . PRO H . 131 ? -3.391 -38.588 -98.750 0.00 0 H -ATOM 21821 O O . PRO H . 131 ? -4.138 -38.226 -99.670 -0.40 0 H -ATOM 21822 C CB . PRO H . 131 ? -4.637 -38.979 -96.607 0.00 0 H -ATOM 21823 C CG . PRO H . 131 ? -5.965 -38.366 -96.900 0.00 0 H -ATOM 21824 C CD . PRO H . 131 ? -5.739 -36.887 -97.052 0.00 0 H -ATOM 21825 N N . GLY H . 132 ? -2.348 -39.401 -98.922 -1.09 0 H -ATOM 21826 C CA . GLY H . 132 ? -2.066 -40.041-100.211 0.00 0 H -ATOM 21827 C C . GLY H . 132 ? -3.134 -41.057-100.597 0.00 0 H -ATOM 21828 O O . GLY H . 132 ? -3.465 -41.209-101.776 -0.95 0 H -ATOM 21829 N N . SER H . 133 ? -3.669 -41.742 -99.585 -2.19 0 H -ATOM 21830 C CA . SER H . 133 ? -4.715 -42.750 -99.750 0.00 0 H -ATOM 21831 C C . SER H . 133 ? -5.776 -42.587 -98.656 0.00 0 H -ATOM 21832 O O . SER H . 133 ? -5.491 -42.014 -97.596 -1.07 0 H -ATOM 21833 C CB . SER H . 133 ? -4.105 -44.149 -99.664 0.00 0 H -ATOM 21834 O OG . SER H . 133 ? -2.921 -44.246-100.436 -0.14 0 H -ATOM 21835 N N . ALA H . 134 ? -6.991 -43.088 -98.906 -0.84 0 H -ATOM 21836 C CA . ALA H . 134 ? -8.044 -43.118 -97.881 0.00 0 H -ATOM 21837 C C . ALA H . 134 ? -7.752 -44.235 -96.866 0.00 0 H -ATOM 21838 O O . ALA H . 134 ? -8.483 -45.226 -96.780 0.00 0 H -ATOM 21839 C CB . ALA H . 134 ? -9.416 -43.290 -98.520 0.00 0 H -ATOM 21840 N N . ALA H . 135 ? -6.673 -44.054 -96.101 0.00 0 H -ATOM 21841 C CA . ALA H . 135 ? -6.105 -45.109 -95.255 0.00 0 H -ATOM 21842 C C . ALA H . 135 ? -6.137 -44.767 -93.766 0.00 0 H -ATOM 21843 O O . ALA H . 135 ? -5.186 -44.202 -93.229 0.00 0 H -ATOM 21844 C CB . ALA H . 135 ? -4.680 -45.431 -95.700 0.00 0 H -ATOM 21845 N N . GLN H . 136 ? -7.232 -45.146 -93.110 -3.28 0 H -ATOM 21846 C CA . GLN H . 136 ? -7.482 -44.817 -91.702 0.00 0 H -ATOM 21847 C C . GLN H . 136 ? -7.325 -46.006 -90.752 0.00 0 H -ATOM 21848 O O . GLN H . 136 ? -7.987 -47.028 -90.924 -3.35 0 H -ATOM 21849 C CB . GLN H . 136 ? -8.883 -44.208 -91.537 0.00 0 H -ATOM 21850 C CG . GLN H . 136 ? -10.001 -44.885 -92.331 0.00 0 H -ATOM 21851 C CD . GLN H . 136 ? -10.270 -44.218 -93.672 0.00 0 H -ATOM 21852 O OE1 . GLN H . 136 ? -9.420 -43.507 -94.217 -2.14 0 H -ATOM 21853 N NE2 . GLN H . 136 ? -11.464 -44.444 -94.210 -1.26 0 H -ATOM 21854 N N . THR H . 137 ? -6.462 -45.856 -89.744 -1.09 0 H -ATOM 21855 C CA . THR H . 137 ? -6.221 -46.900 -88.727 0.00 0 H -ATOM 21856 C C . THR H . 137 ? -7.492 -47.213 -87.922 0.00 0 H -ATOM 21857 O O . THR H . 137 ? -7.614 -48.292 -87.327 -0.54 0 H -ATOM 21858 C CB . THR H . 137 ? -5.064 -46.523 -87.760 0.00 0 H -ATOM 21859 O OG1 . THR H . 137 ? -3.948 -46.021 -88.505 -1.07 0 H -ATOM 21860 C CG2 . THR H . 137 ? -4.604 -47.729 -86.932 0.00 0 H -ATOM 21861 N N . ASN H . 138 ? -8.430 -46.265 -87.907 0.00 0 H -ATOM 21862 C CA . ASN H . 138 ? -9.733 -46.480 -87.289 0.00 0 H -ATOM 21863 C C . ASN H . 138 ? -10.852 -45.803 -88.094 0.00 0 H -ATOM 21864 O O . ASN H . 138 ? -10.733 -45.615 -89.309 0.00 0 H -ATOM 21865 C CB . ASN H . 138 ? -9.716 -46.008 -85.829 0.00 0 H -ATOM 21866 C CG . ASN H . 138 ? -10.520 -46.913 -84.911 0.00 0 H -ATOM 21867 O OD1 . ASN H . 138 ? -11.622 -47.344 -85.253 -2.55 0 H -ATOM 21868 N ND2 . ASN H . 138 ? -9.972 -47.203 -83.734 -1.26 0 H -ATOM 21869 N N . SER H . 139 ? -11.941 -45.458 -87.417 0.00 0 H -ATOM 21870 C CA . SER H . 139 ? -13.011 -44.662 -88.006 0.00 0 H -ATOM 21871 C C . SER H . 139 ? -12.557 -43.204 -88.214 0.00 0 H -ATOM 21872 O O . SER H . 139 ? -13.337 -42.351 -88.653 0.00 0 H -ATOM 21873 C CB . SER H . 139 ? -14.244 -44.727 -87.098 0.00 0 H -ATOM 21874 O OG . SER H . 139 ? -15.214 -43.753 -87.442 0.00 0 H -ATOM 21875 N N . MET H . 140 ? -11.283 -42.943 -87.918 0.00 0 H -ATOM 21876 C CA . MET H . 140 ? -10.728 -41.591 -87.874 0.00 0 H -ATOM 21877 C C . MET H . 140 ? -9.676 -41.375 -88.966 0.00 0 H -ATOM 21878 O O . MET H . 140 ? -8.733 -42.161 -89.089 -3.21 0 H -ATOM 21879 C CB . MET H . 140 ? -10.085 -41.338 -86.501 0.00 0 H -ATOM 21880 C CG . MET H . 140 ? -10.838 -41.899 -85.298 0.00 0 H -ATOM 21881 S SD . MET H . 140 ? -12.029 -40.743 -84.596 0.00 0 H -ATOM 21882 C CE . MET H . 140 ? -10.970 -39.806 -83.493 0.00 0 H -ATOM 21883 N N . VAL H . 141 ? -9.843 -40.309 -89.748 0.00 0 H -ATOM 21884 C CA . VAL H . 141 ? -8.828 -39.867 -90.717 0.00 0 H -ATOM 21885 C C . VAL H . 141 ? -8.002 -38.689 -90.163 0.00 0 H -ATOM 21886 O O . VAL H . 141 ? -8.499 -37.881 -89.365 0.00 0 H -ATOM 21887 C CB . VAL H . 141 ? -9.460 -39.505 -92.088 0.00 0 H -ATOM 21888 C CG1 . VAL H . 141 ? -10.104 -38.125 -92.064 0.00 0 H -ATOM 21889 C CG2 . VAL H . 141 ? -8.424 -39.593 -93.200 0.00 0 H -ATOM 21890 N N . THR H . 142 ? -6.744 -38.598 -90.583 -2.19 0 H -ATOM 21891 C CA . THR H . 142 ? -5.864 -37.535 -90.129 0.00 0 H -ATOM 21892 C C . THR H . 142 ? -5.618 -36.524 -91.240 0.00 0 H -ATOM 21893 O O . THR H . 142 ? -5.354 -36.890 -92.381 0.00 0 H -ATOM 21894 C CB . THR H . 142 ? -4.544 -38.114 -89.587 0.00 0 H -ATOM 21895 O OG1 . THR H . 142 ? -4.828 -38.980 -88.480 -2.14 0 H -ATOM 21896 C CG2 . THR H . 142 ? -3.615 -37.020 -89.109 0.00 0 H -ATOM 21897 N N . LEU H . 143 ? -5.735 -35.247 -90.902 0.00 0 H -ATOM 21898 C CA . LEU H . 143 ? -5.428 -34.163 -91.834 0.00 0 H -ATOM 21899 C C . LEU H . 143 ? -4.403 -33.227 -91.217 0.00 0 H -ATOM 21900 O O . LEU H . 143 ? -4.272 -33.171 -89.998 0.00 0 H -ATOM 21901 C CB . LEU H . 143 ? -6.691 -33.386 -92.202 0.00 0 H -ATOM 21902 C CG . LEU H . 143 ? -7.782 -34.115 -92.982 0.00 0 H -ATOM 21903 C CD1 . LEU H . 143 ? -9.116 -33.402 -92.810 0.00 0 H -ATOM 21904 C CD2 . LEU H . 143 ? -7.406 -34.230 -94.452 0.00 0 H -ATOM 21905 N N . GLY H . 144 ? -3.685 -32.488 -92.058 0.00 0 H -ATOM 21906 C CA . GLY H . 144 ? -2.595 -31.652 -91.574 0.00 0 H -ATOM 21907 C C . GLY H . 144 ? -2.428 -30.303 -92.243 0.00 0 H -ATOM 21908 O O . GLY H . 144 ? -3.021 -30.032 -93.295 0.00 0 H -ATOM 21909 N N . CYS H . 145 ? -1.628 -29.454 -91.598 0.00 0 H -ATOM 21910 C CA . CYS H . 145 ? -1.152 -28.205 -92.177 0.00 0 H -ATOM 21911 C C . CYS H . 145 ? 0.327 -28.061 -91.905 0.00 0 H -ATOM 21912 O O . CYS H . 145 ? 0.790 -28.314 -90.794 0.00 0 H -ATOM 21913 C CB . CYS H . 145 ? -1.907 -27.001 -91.619 0.00 0 H -ATOM 21914 S SG . CYS H . 145 ? -3.193 -26.431 -92.749 0.00 0 H -ATOM 21915 N N . LEU H . 146 ? 1.066 -27.668 -92.933 0.00 0 H -ATOM 21916 C CA . LEU H . 146 ? 2.491 -27.431 -92.803 0.00 0 H -ATOM 21917 C C . LEU H . 146 ? 2.741 -25.944 -92.918 0.00 0 H -ATOM 21918 O O . LEU H . 146 ? 2.326 -25.303 -93.889 0.00 0 H -ATOM 21919 C CB . LEU H . 146 ? 3.286 -28.206 -93.857 0.00 0 H -ATOM 21920 C CG . LEU H . 146 ? 4.793 -27.935 -93.882 0.00 0 H -ATOM 21921 C CD1 . LEU H . 146 ? 5.497 -28.493 -92.652 0.00 0 H -ATOM 21922 C CD2 . LEU H . 146 ? 5.409 -28.489 -95.157 0.00 0 H -ATOM 21923 N N . VAL H . 147 ? 3.423 -25.411 -91.908 0.00 0 H -ATOM 21924 C CA . VAL H . 147 ? 3.656 -23.974 -91.761 0.00 0 H -ATOM 21925 C C . VAL H . 147 ? 5.164 -23.731 -91.750 0.00 0 H -ATOM 21926 O O . VAL H . 147 ? 5.843 -24.056 -90.774 0.00 0 H -ATOM 21927 C CB . VAL H . 147 ? 2.991 -23.453 -90.465 0.00 0 H -ATOM 21928 C CG1 . VAL H . 147 ? 3.415 -22.033 -90.159 0.00 0 H -ATOM 21929 C CG2 . VAL H . 147 ? 1.476 -23.535 -90.568 0.00 0 H -ATOM 21930 N N . LYS H . 148 ? 5.699 -23.185 -92.838 0.00 0 H -ATOM 21931 C CA . LYS H . 148 ? 7.158 -23.146 -92.968 0.00 0 H -ATOM 21932 C C . LYS H . 148 ? 7.759 -21.865 -93.543 0.00 0 H -ATOM 21933 O O . LYS H . 148 ? 7.132 -21.170 -94.352 -4.29 0 H -ATOM 21934 C CB . LYS H . 148 ? 7.675 -24.383 -93.724 0.00 0 H -ATOM 21935 C CG . LYS H . 148 ? 7.664 -24.308 -95.249 0.00 0 H -ATOM 21936 C CD . LYS H . 148 ? 8.065 -25.637 -95.889 0.00 0 H -ATOM 21937 C CE . LYS H . 148 ? 9.411 -26.162 -95.400 0.00 0 H -ATOM 21938 N NZ . LYS H . 148 ? 10.575 -25.442 -95.977 0.00 0 H -ATOM 21939 N N . GLY H . 149 ? 8.982 -21.580 -93.096 0.00 0 H -ATOM 21940 C CA . GLY H . 149 ? 9.770 -20.448 -93.572 0.00 0 H -ATOM 21941 C C . GLY H . 149 ? 9.605 -19.130 -92.829 0.00 0 H -ATOM 21942 O O . GLY H . 149 ? 10.062 -18.095 -93.322 -0.40 0 H -ATOM 21943 N N . TYR H . 150 ? 8.985 -19.165 -91.646 0.00 0 H -ATOM 21944 C CA . TYR H . 150 ? 8.598 -17.941 -90.918 0.00 0 H -ATOM 21945 C C . TYR H . 150 ? 9.566 -17.500 -89.821 0.00 0 H -ATOM 21946 O O . TYR H . 150 ? 10.371 -18.288 -89.335 0.00 0 H -ATOM 21947 C CB . TYR H . 150 ? 7.190 -18.084 -90.330 0.00 0 H -ATOM 21948 C CG . TYR H . 150 ? 7.076 -19.114 -89.227 0.00 0 H -ATOM 21949 C CD1 . TYR H . 150 ? 7.176 -18.744 -87.888 0.00 0 H -ATOM 21950 C CD2 . TYR H . 150 ? 6.867 -20.457 -89.522 0.00 0 H -ATOM 21951 C CE1 . TYR H . 150 ? 7.075 -19.681 -86.875 0.00 0 H -ATOM 21952 C CE2 . TYR H . 150 ? 6.769 -21.405 -88.514 0.00 0 H -ATOM 21953 C CZ . TYR H . 150 ? 6.871 -21.009 -87.195 0.00 0 H -ATOM 21954 O OH . TYR H . 150 ? 6.772 -21.946 -86.198 0.00 0 H -ATOM 21955 N N . PHE H . 151 ? 9.456 -16.229 -89.439 0.00 0 H -ATOM 21956 C CA . PHE H . 151 ? 10.278 -15.609 -88.398 0.00 0 H -ATOM 21957 C C . PHE H . 151 ? 9.550 -14.373 -87.879 0.00 0 H -ATOM 21958 O O . PHE H . 151 ? 9.125 -13.539 -88.677 0.00 0 H -ATOM 21959 C CB . PHE H . 151 ? 11.627 -15.179 -88.967 0.00 0 H -ATOM 21960 C CG . PHE H . 151 ? 12.655 -14.863 -87.923 0.00 0 H -ATOM 21961 C CD1 . PHE H . 151 ? 12.650 -13.639 -87.261 0.00 0 H -ATOM 21962 C CD2 . PHE H . 151 ? 13.647 -15.788 -87.607 0.00 0 H -ATOM 21963 C CE1 . PHE H . 151 ? 13.608 -13.352 -86.297 0.00 0 H -ATOM 21964 C CE2 . PHE H . 151 ? 14.608 -15.508 -86.646 0.00 0 H -ATOM 21965 C CZ . PHE H . 151 ? 14.590 -14.287 -85.992 0.00 0 H -ATOM 21966 N N . PRO H . 152 ? 9.430 -14.223 -86.546 0.00 0 H -ATOM 21967 C CA . PRO H . 152 ? 9.989 -15.024 -85.470 0.00 0 H -ATOM 21968 C C . PRO H . 152 ? 8.985 -16.001 -84.860 0.00 0 H -ATOM 21969 O O . PRO H . 152 ? 7.965 -16.298 -85.474 0.00 0 H -ATOM 21970 C CB . PRO H . 152 ? 10.368 -13.962 -84.442 0.00 0 H -ATOM 21971 C CG . PRO H . 152 ? 9.344 -12.885 -84.636 0.00 0 H -ATOM 21972 C CD . PRO H . 152 ? 8.721 -13.055 -86.000 0.00 0 H -ATOM 21973 N N . GLU H . 153 ? 9.268 -16.433 -83.633 0.00 0 H -ATOM 21974 C CA . GLU H . 153 ? 8.660 -17.622 -83.028 0.00 0 H -ATOM 21975 C C . GLU H . 153 ? 7.128 -17.747 -82.995 0.00 0 H -ATOM 21976 O O . GLU H . 153 ? 6.601 -18.776 -83.431 -0.40 0 H -ATOM 21977 C CB . GLU H . 153 ? 9.254 -17.888 -81.631 0.00 0 H -ATOM 21978 C CG . GLU H . 153 ? 8.855 -19.224 -81.006 0.00 0 H -ATOM 21979 C CD . GLU H . 153 ? 9.152 -20.431 -81.893 0.00 0 H -ATOM 21980 O OE1 . GLU H . 153 ? 10.028 -20.334 -82.781 0.00 0 H -ATOM 21981 O OE2 . GLU H . 153 ? 8.508 -21.487 -81.698 -2.95 0 H -ATOM 21982 N N . PRO H . 154 ? 6.409 -16.728 -82.480 0.00 0 H -ATOM 21983 C CA . PRO H . 154 ? 4.984 -16.988 -82.237 0.00 0 H -ATOM 21984 C C . PRO H . 154 ? 4.195 -17.223 -83.525 0.00 0 H -ATOM 21985 O O . PRO H . 154 ? 4.294 -16.433 -84.462 0.00 0 H -ATOM 21986 C CB . PRO H . 154 ? 4.494 -15.717 -81.532 0.00 0 H -ATOM 21987 C CG . PRO H . 154 ? 5.721 -14.919 -81.221 0.00 0 H -ATOM 21988 C CD . PRO H . 154 ? 6.764 -15.326 -82.208 0.00 0 H -ATOM 21989 N N . VAL H . 155 ? 3.456 -18.330 -83.555 -1.09 0 H -ATOM 21990 C CA . VAL H . 155 ? 2.499 -18.674 -84.605 0.00 0 H -ATOM 21991 C C . VAL H . 155 ? 1.417 -19.527 -83.939 0.00 0 H -ATOM 21992 O O . VAL H . 155 ? 1.727 -20.397 -83.121 -1.21 0 H -ATOM 21993 C CB . VAL H . 155 ? 3.180 -19.464 -85.754 0.00 0 H -ATOM 21994 C CG1 . VAL H . 155 ? 2.257 -20.514 -86.354 0.00 0 H -ATOM 21995 C CG2 . VAL H . 155 ? 3.659 -18.529 -86.849 0.00 0 H -ATOM 21996 N N . THR H . 156 ? 0.151 -19.270 -84.261 0.00 0 H -ATOM 21997 C CA . THR H . 156 ? -0.942 -20.089 -83.725 0.00 0 H -ATOM 21998 C C . THR H . 156 ? -1.700 -20.827 -84.831 0.00 0 H -ATOM 21999 O O . THR H . 156 ? -1.928 -20.282 -85.919 0.00 0 H -ATOM 22000 C CB . THR H . 156 ? -1.945 -19.269 -82.876 0.00 0 H -ATOM 22001 O OG1 . THR H . 156 ? -2.459 -18.179 -83.653 -0.14 0 H -ATOM 22002 C CG2 . THR H . 156 ? -1.288 -18.736 -81.601 0.00 0 H -ATOM 22003 N N . VAL H . 157 ? -2.091 -22.066 -84.530 -1.09 0 H -ATOM 22004 C CA . VAL H . 157 ? -2.825 -22.915 -85.466 0.00 0 H -ATOM 22005 C C . VAL H . 157 ? -4.184 -23.330 -84.891 0.00 0 H -ATOM 22006 O O . VAL H . 157 ? -4.268 -23.857 -83.779 0.00 0 H -ATOM 22007 C CB . VAL H . 157 ? -1.999 -24.158 -85.877 0.00 0 H -ATOM 22008 C CG1 . VAL H . 157 ? -2.847 -25.140 -86.679 0.00 0 H -ATOM 22009 C CG2 . VAL H . 157 ? -0.768 -23.742 -86.672 0.00 0 H -ATOM 22010 N N . THR H . 158 ? -5.241 -23.089 -85.665 0.00 0 H -ATOM 22011 C CA . THR H . 158 ? -6.601 -23.389 -85.242 0.00 0 H -ATOM 22012 C C . THR H . 158 ? -7.354 -24.126 -86.337 0.00 0 H -ATOM 22013 O O . THR H . 158 ? -7.160 -23.861 -87.525 0.00 0 H -ATOM 22014 C CB . THR H . 158 ? -7.387 -22.106 -84.937 0.00 0 H -ATOM 22015 O OG1 . THR H . 158 ? -6.476 -21.027 -84.687 -2.28 0 H -ATOM 22016 C CG2 . THR H . 158 ? -8.278 -22.311 -83.734 0.00 0 H -ATOM 22017 N N . TRP H . 159 ? -8.231 -25.038 -85.933 0.00 0 H -ATOM 22018 C CA . TRP H . 159 ? -9.029 -25.786 -86.893 0.00 0 H -ATOM 22019 C C . TRP H . 159 ? -10.474 -25.358 -86.865 0.00 0 H -ATOM 22020 O O . TRP H . 159 ? -11.206 -25.637 -85.906 0.00 0 H -ATOM 22021 C CB . TRP H . 159 ? -8.867 -27.289 -86.677 0.00 0 H -ATOM 22022 C CG . TRP H . 159 ? -7.453 -27.771 -86.923 0.00 0 H -ATOM 22023 C CD1 . TRP H . 159 ? -6.452 -27.993 -85.977 0.00 0 H -ATOM 22024 C CD2 . TRP H . 159 ? -6.830 -28.096 -88.216 0.00 0 H -ATOM 22025 N NE1 . TRP H . 159 ? -5.295 -28.423 -86.578 0.00 0 H -ATOM 22026 C CE2 . TRP H . 159 ? -5.453 -28.507 -87.917 0.00 0 H -ATOM 22027 C CE3 . TRP H . 159 ? -7.261 -28.096 -89.538 0.00 0 H -ATOM 22028 C CZ2 . TRP H . 159 ? -4.569 -28.892 -88.913 0.00 0 H -ATOM 22029 C CZ3 . TRP H . 159 ? -6.359 -28.483 -90.533 0.00 0 H -ATOM 22030 C CH2 . TRP H . 159 ? -5.048 -28.873 -90.226 0.00 0 H -ATOM 22031 N N . ASN H . 160 ? -10.876 -24.667 -87.933 0.00 0 H -ATOM 22032 C CA . ASN H . 160 ? -12.228 -24.123 -88.105 0.00 0 H -ATOM 22033 C C . ASN H . 160 ? -12.637 -23.161 -86.991 0.00 0 H -ATOM 22034 O O . ASN H . 160 ? -13.428 -23.511 -86.108 0.00 0 H -ATOM 22035 C CB . ASN H . 160 ? -13.261 -25.242 -88.299 0.00 0 H -ATOM 22036 C CG . ASN H . 160 ? -13.173 -25.885 -89.671 0.00 0 H -ATOM 22037 O OD1 . ASN H . 160 ? -13.237 -25.204 -90.700 0.00 0 H -ATOM 22038 N ND2 . ASN H . 160 ? -13.036 -27.207 -89.694 0.00 0 H -ATOM 22039 N N . SER H . 161 ? -12.075 -21.950 -87.049 -0.42 0 H -ATOM 22040 C CA . SER H . 161 ? -12.303 -20.889 -86.057 0.00 0 H -ATOM 22041 C C . SER H . 161 ? -11.738 -21.251 -84.679 0.00 0 H -ATOM 22042 O O . SER H . 161 ? -11.205 -20.394 -83.964 -2.69 0 H -ATOM 22043 C CB . SER H . 161 ? -13.798 -20.553 -85.939 0.00 0 H -ATOM 22044 O OG . SER H . 161 ? -14.459 -20.700 -87.184 -0.54 0 H -ATOM 22045 N N . GLY H . 162 ? -11.855 -22.531 -84.334 0.00 0 H -ATOM 22046 C CA . GLY H . 162 ? -11.566 -23.038 -82.999 0.00 0 H -ATOM 22047 C C . GLY H . 162 ? -12.618 -24.045 -82.571 0.00 0 H -ATOM 22048 O O . GLY H . 162 ? -12.554 -24.575 -81.457 0.00 0 H -ATOM 22049 N N . SER H . 163 ? -13.578 -24.308 -83.466 0.00 0 H -ATOM 22050 C CA . SER H . 163 ? -14.690 -25.244 -83.225 0.00 0 H -ATOM 22051 C C . SER H . 163 ? -14.202 -26.662 -82.943 0.00 0 H -ATOM 22052 O O . SER H . 163 ? -14.857 -27.430 -82.231 0.00 0 H -ATOM 22053 C CB . SER H . 163 ? -15.639 -25.285 -84.427 0.00 0 H -ATOM 22054 O OG . SER H . 163 ? -15.985 -23.986 -84.862 0.00 0 H -ATOM 22055 N N . LEU H . 164 ? -13.052 -26.993 -83.520 0.00 0 H -ATOM 22056 C CA . LEU H . 164 ? -12.461 -28.312 -83.413 0.00 0 H -ATOM 22057 C C . LEU H . 164 ? -11.114 -28.171 -82.718 0.00 0 H -ATOM 22058 O O . LEU H . 164 ? -10.206 -27.519 -83.238 -2.14 0 H -ATOM 22059 C CB . LEU H . 164 ? -12.305 -28.904 -84.817 0.00 0 H -ATOM 22060 C CG . LEU H . 164 ? -11.885 -30.356 -85.056 0.00 0 H -ATOM 22061 C CD1 . LEU H . 164 ? -12.865 -31.363 -84.465 0.00 0 H -ATOM 22062 C CD2 . LEU H . 164 ? -11.743 -30.560 -86.555 0.00 0 H -ATOM 22063 N N . SER H . 165 ? -11.003 -28.764 -81.531 -1.09 0 H -ATOM 22064 C CA . SER H . 165 ? -9.776 -28.684 -80.737 0.00 0 H -ATOM 22065 C C . SER H . 165 ? -9.319 -30.055 -80.254 0.00 0 H -ATOM 22066 O O . SER H . 165 ? -8.117 -30.306 -80.132 0.00 0 H -ATOM 22067 C CB . SER H . 165 ? -9.953 -27.737 -79.543 0.00 0 H -ATOM 22068 O OG . SER H . 165 ? -10.740 -28.328 -78.519 -2.95 0 H -ATOM 22069 N N . SER H . 166 ? -10.281 -30.930 -79.970 0.00 0 H -ATOM 22070 C CA . SER H . 166 ? -9.980 -32.288 -79.531 0.00 0 H -ATOM 22071 C C . SER H . 166 ? -9.388 -33.089 -80.688 0.00 0 H -ATOM 22072 O O . SER H . 166 ? -9.832 -32.963 -81.832 -1.07 0 H -ATOM 22073 C CB . SER H . 166 ? -11.236 -32.976 -78.985 0.00 0 H -ATOM 22074 O OG . SER H . 166 ? -10.900 -34.032 -78.096 -1.62 0 H -ATOM 22075 N N . GLY H . 167 ? -8.375 -33.896 -80.382 -3.03 0 H -ATOM 22076 C CA . GLY H . 167 ? -7.685 -34.693 -81.392 0.00 0 H -ATOM 22077 C C . GLY H . 167 ? -6.834 -33.838 -82.311 0.00 0 H -ATOM 22078 O O . GLY H . 167 ? -6.889 -33.981 -83.536 0.00 0 H -ATOM 22079 N N . VAL H . 168 ? -6.060 -32.931 -81.715 -1.09 0 H -ATOM 22080 C CA . VAL H . 168 ? -5.138 -32.075 -82.466 0.00 0 H -ATOM 22081 C C . VAL H . 168 ? -3.721 -32.157 -81.883 0.00 0 H -ATOM 22082 O O . VAL H . 168 ? -3.534 -32.309 -80.675 -1.62 0 H -ATOM 22083 C CB . VAL H . 168 ? -5.636 -30.613 -82.549 0.00 0 H -ATOM 22084 C CG1 . VAL H . 168 ? -4.658 -29.745 -83.326 0.00 0 H -ATOM 22085 C CG2 . VAL H . 168 ? -7.001 -30.552 -83.217 0.00 0 H -ATOM 22086 N N . HIS H . 169 ? -2.733 -32.108 -82.770 0.00 0 H -ATOM 22087 C CA . HIS H . 169 ? -1.337 -32.000 -82.378 0.00 0 H -ATOM 22088 C C . HIS H . 169 ? -0.650 -30.940 -83.201 0.00 0 H -ATOM 22089 O O . HIS H . 169 ? -0.657 -30.983 -84.440 0.00 0 H -ATOM 22090 C CB . HIS H . 169 ? -0.617 -33.327 -82.525 0.00 0 H -ATOM 22091 C CG . HIS H . 169 ? -1.050 -34.366 -81.536 0.00 0 H -ATOM 22092 N ND1 . HIS H . 169 ? -1.976 -35.294 -81.826 0.00 0 H -ATOM 22093 C CD2 . HIS H . 169 ? -0.644 -34.608 -80.227 0.00 0 H -ATOM 22094 C CE1 . HIS H . 169 ? -2.155 -36.098 -80.761 0.00 0 H -ATOM 22095 N NE2 . HIS H . 169 ? -1.336 -35.681 -79.783 -1.09 0 H -ATOM 22096 N N . THR H . 170 ? -0.062 -29.973 -82.503 -0.42 0 H -ATOM 22097 C CA . THR H . 170 ? 0.657 -28.878 -83.124 0.00 0 H -ATOM 22098 C C . THR H . 170 ? 2.047 -28.893 -82.486 0.00 0 H -ATOM 22099 O O . THR H . 170 ? 2.191 -28.812 -81.269 -0.95 0 H -ATOM 22100 C CB . THR H . 170 ? -0.106 -27.552 -82.929 0.00 0 H -ATOM 22101 O OG1 . THR H . 170 ? -1.508 -27.794 -83.092 -1.21 0 H -ATOM 22102 C CG2 . THR H . 170 ? 0.317 -26.503 -83.942 0.00 0 H -ATOM 22103 N N . PHE H . 171 ? 3.066 -29.033 -83.319 0.00 0 H -ATOM 22104 C CA . PHE H . 171 ? 4.355 -29.493 -82.848 0.00 0 H -ATOM 22105 C C . PHE H . 171 ? 5.295 -28.340 -82.590 0.00 0 H -ATOM 22106 O O . PHE H . 171 ? 5.197 -27.321 -83.254 -4.29 0 H -ATOM 22107 C CB . PHE H . 171 ? 4.955 -30.465 -83.877 0.00 0 H -ATOM 22108 C CG . PHE H . 171 ? 4.225 -31.781 -83.960 0.00 0 H -ATOM 22109 C CD1 . PHE H . 171 ? 3.070 -31.906 -84.733 0.00 0 H -ATOM 22110 C CD2 . PHE H . 171 ? 4.676 -32.883 -83.246 0.00 0 H -ATOM 22111 C CE1 . PHE H . 171 ? 2.382 -33.104 -84.792 0.00 0 H -ATOM 22112 C CE2 . PHE H . 171 ? 3.991 -34.079 -83.298 0.00 0 H -ATOM 22113 C CZ . PHE H . 171 ? 2.846 -34.193 -84.075 0.00 0 H -ATOM 22114 N N . PRO H . 172 ? 6.212 -28.490 -81.616 0.00 0 H -ATOM 22115 C CA . PRO H . 172 ? 7.242 -27.478 -81.441 0.00 0 H -ATOM 22116 C C . PRO H . 172 ? 7.892 -27.102 -82.763 0.00 0 H -ATOM 22117 O O . PRO H . 172 ? 8.371 -27.975 -83.482 0.00 0 H -ATOM 22118 C CB . PRO H . 172 ? 8.255 -28.187 -80.540 0.00 0 H -ATOM 22119 C CG . PRO H . 172 ? 7.395 -29.016 -79.663 0.00 0 H -ATOM 22120 C CD . PRO H . 172 ? 6.295 -29.523 -80.564 0.00 0 H -ATOM 22121 N N . ALA H . 173 ? 7.882 -25.810 -83.080 -1.09 0 H -ATOM 22122 C CA . ALA H . 173 ? 8.592 -25.290 -84.251 0.00 0 H -ATOM 22123 C C . ALA H . 173 ? 10.073 -25.631 -84.189 0.00 0 H -ATOM 22124 O O . ALA H . 173 ? 10.648 -25.776 -83.103 -0.14 0 H -ATOM 22125 C CB . ALA H . 173 ? 8.400 -23.790 -84.381 0.00 0 H -ATOM 22126 N N . VAL H . 174 ? 10.667 -25.784 -85.368 0.00 0 H -ATOM 22127 C CA . VAL H . 174 ? 12.071 -26.129 -85.496 0.00 0 H -ATOM 22128 C C . VAL H . 174 ? 12.729 -25.145 -86.466 0.00 0 H -ATOM 22129 O O . VAL H . 174 ? 12.042 -24.414 -87.193 0.00 0 H -ATOM 22130 C CB . VAL H . 174 ? 12.241 -27.609 -85.911 0.00 0 H -ATOM 22131 C CG1 . VAL H . 174 ? 13.690 -27.955 -86.195 0.00 0 H -ATOM 22132 C CG2 . VAL H . 174 ? 11.739 -28.518 -84.802 0.00 0 H -ATOM 22133 N N . LEU H . 175 ? 14.058 -25.114 -86.452 -2.19 0 H -ATOM 22134 C CA . LEU H . 175 ? 14.835 -24.202 -87.277 0.00 0 H -ATOM 22135 C C . LEU H . 175 ? 15.204 -24.817 -88.632 0.00 0 H -ATOM 22136 O O . LEU H . 175 ? 16.078 -25.682 -88.705 0.00 0 H -ATOM 22137 C CB . LEU H . 175 ? 16.093 -23.798 -86.516 0.00 0 H -ATOM 22138 C CG . LEU H . 175 ? 16.610 -22.387 -86.760 0.00 0 H -ATOM 22139 C CD1 . LEU H . 175 ? 15.681 -21.358 -86.119 0.00 0 H -ATOM 22140 C CD2 . LEU H . 175 ? 18.038 -22.265 -86.238 0.00 0 H -ATOM 22141 N N . GLN H . 176 ? 14.541 -24.360 -89.697 0.00 0 H -ATOM 22142 C CA . GLN H . 176 ? 14.755 -24.897 -91.053 0.00 0 H -ATOM 22143 C C . GLN H . 176 ? 16.159 -24.600 -91.598 0.00 0 H -ATOM 22144 O O . GLN H . 176 ? 16.872 -25.528 -91.990 0.00 0 H -ATOM 22145 C CB . GLN H . 176 ? 13.658 -24.429 -92.030 0.00 0 H -ATOM 22146 C CG . GLN H . 176 ? 13.612 -25.183 -93.362 0.00 0 H -ATOM 22147 C CD . GLN H . 176 ? 12.925 -26.549 -93.285 0.00 0 H -ATOM 22148 O OE1 . GLN H . 176 ? 11.721 -26.644 -93.048 0.00 0 H -ATOM 22149 N NE2 . GLN H . 176 ? 13.691 -27.609 -93.519 0.00 0 H -ATOM 22150 N N . SER H . 177 ? 16.546 -23.322 -91.626 0.00 0 H -ATOM 22151 C CA . SER H . 177 ? 17.937 -22.927 -91.921 0.00 0 H -ATOM 22152 C C . SER H . 177 ? 18.285 -21.574 -91.295 0.00 0 H -ATOM 22153 O O . SER H . 177 ? 19.445 -21.286 -90.997 0.00 0 H -ATOM 22154 C CB . SER H . 177 ? 18.207 -22.902 -93.426 0.00 0 H -ATOM 22155 O OG . SER H . 177 ? 17.512 -21.839 -94.046 -5.36 0 H -ATOM 22156 N N . ASP H . 178 ? 17.265 -20.741 -91.139 0.00 0 H -ATOM 22157 C CA . ASP H . 178 ? 17.326 -19.535 -90.323 0.00 0 H -ATOM 22158 C C . ASP H . 178 ? 15.892 -19.046 -90.134 0.00 0 H -ATOM 22159 O O . ASP H . 178 ? 15.653 -17.983 -89.567 0.00 0 H -ATOM 22160 C CB . ASP H . 178 ? 18.242 -18.454 -90.938 0.00 0 H -ATOM 22161 C CG . ASP H . 178 ? 17.657 -17.808 -92.194 0.00 0 H -ATOM 22162 O OD1 . ASP H . 178 ? 17.930 -16.606 -92.419 -6.17 0 H -ATOM 22163 O OD2 . ASP H . 178 ? 16.936 -18.491 -92.960 0.00 0 H -ATOM 22164 N N . LEU H . 179 ? 14.948 -19.849 -90.625 0.00 0 H -ATOM 22165 C CA . LEU H . 179 ? 13.518 -19.586 -90.506 0.00 0 H -ATOM 22166 C C . LEU H . 179 ? 12.855 -20.799 -89.869 0.00 0 H -ATOM 22167 O O . LEU H . 179 ? 13.423 -21.888 -89.865 0.00 0 H -ATOM 22168 C CB . LEU H . 179 ? 12.897 -19.325 -91.879 0.00 0 H -ATOM 22169 C CG . LEU H . 179 ? 13.526 -18.299 -92.824 0.00 0 H -ATOM 22170 C CD1 . LEU H . 179 ? 13.232 -18.665 -94.268 0.00 0 H -ATOM 22171 C CD2 . LEU H . 179 ? 13.054 -16.888 -92.515 0.00 0 H -ATOM 22172 N N . TYR H . 180 ? 11.650 -20.609 -89.343 0.00 0 H -ATOM 22173 C CA . TYR H . 180 ? 10.979 -21.648 -88.558 0.00 0 H -ATOM 22174 C C . TYR H . 180 ? 10.011 -22.497 -89.366 0.00 0 H -ATOM 22175 O O . TYR H . 180 ? 9.410 -22.028 -90.333 0.00 0 H -ATOM 22176 C CB . TYR H . 180 ? 10.258 -21.041 -87.341 0.00 0 H -ATOM 22177 C CG . TYR H . 180 ? 11.193 -20.538 -86.262 0.00 0 H -ATOM 22178 C CD1 . TYR H . 180 ? 11.977 -21.425 -85.518 0.00 0 H -ATOM 22179 C CD2 . TYR H . 180 ? 11.302 -19.175 -85.987 0.00 0 H -ATOM 22180 C CE1 . TYR H . 180 ? 12.842 -20.967 -84.536 0.00 0 H -ATOM 22181 C CE2 . TYR H . 180 ? 12.166 -18.707 -85.002 0.00 0 H -ATOM 22182 C CZ . TYR H . 180 ? 12.934 -19.607 -84.284 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 22184 N N . THR H . 181 ? 9.875 -23.753 -88.952 0.00 0 H -ATOM 22185 C CA . THR H . 181 ? 8.921 -24.686 -89.544 0.00 0 H -ATOM 22186 C C . THR H . 181 ? 8.213 -25.470 -88.447 0.00 0 H -ATOM 22187 O O . THR H . 181 ? 8.845 -25.914 -87.479 -2.14 0 H -ATOM 22188 C CB . THR H . 181 ? 9.621 -25.677 -90.491 0.00 0 H -ATOM 22189 O OG1 . THR H . 181 ? 10.251 -24.952 -91.552 0.00 0 H -ATOM 22190 C CG2 . THR H . 181 ? 8.630 -26.676 -91.081 0.00 0 H -ATOM 22191 N N . LEU H . 182 ? 6.903 -25.624 -88.602 0.00 0 H -ATOM 22192 C CA . LEU H . 182 ? 6.124 -26.523 -87.774 0.00 0 H -ATOM 22193 C C . LEU H . 182 ? 4.942 -27.022 -88.596 0.00 0 H -ATOM 22194 O O . LEU H . 182 ? 4.546 -26.386 -89.579 0.00 0 H -ATOM 22195 C CB . LEU H . 182 ? 5.635 -25.804 -86.513 0.00 0 H -ATOM 22196 C CG . LEU H . 182 ? 4.269 -25.102 -86.568 0.00 0 H -ATOM 22197 C CD1 . LEU H . 182 ? 3.184 -25.998 -85.984 0.00 0 H -ATOM 22198 C CD2 . LEU H . 182 ? 4.304 -23.777 -85.829 0.00 0 H -ATOM 22199 N N . SER H . 183 ? 4.372 -28.152 -88.193 -2.19 0 H -ATOM 22200 C CA . SER H . 183 ? 3.123 -28.615 -88.787 0.00 0 H -ATOM 22201 C C . SER H . 183 ? 2.123 -29.052 -87.718 0.00 0 H -ATOM 22202 O O . SER H . 183 ? 2.491 -29.249 -86.547 0.00 0 H -ATOM 22203 C CB . SER H . 183 ? 3.378 -29.738 -89.797 0.00 0 H -ATOM 22204 O OG . SER H . 183 ? 4.043 -30.826 -89.189 0.00 0 H -ATOM 22205 N N . SER H . 184 ? 0.863 -29.197 -88.126 0.00 0 H -ATOM 22206 C CA . SER H . 184 ? -0.201 -29.561 -87.205 0.00 0 H -ATOM 22207 C C . SER H . 184 ? -1.137 -30.616 -87.788 0.00 0 H -ATOM 22208 O O . SER H . 184 ? -1.666 -30.444 -88.889 0.00 0 H -ATOM 22209 C CB . SER H . 184 ? -0.996 -28.323 -86.808 0.00 0 H -ATOM 22210 O OG . SER H . 184 ? -1.867 -28.608 -85.727 0.00 0 H -ATOM 22211 N N . SER H . 185 ? -1.336 -31.701 -87.033 0.00 0 H -ATOM 22212 C CA . SER H . 185 ? -2.248 -32.775 -87.418 0.00 0 H -ATOM 22213 C C . SER H . 185 ? -3.582 -32.656 -86.702 0.00 0 H -ATOM 22214 O O . SER H . 185 ? -3.647 -32.198 -85.561 0.00 0 H -ATOM 22215 C CB . SER H . 185 ? -1.654 -34.136 -87.073 0.00 0 H -ATOM 22216 O OG . SER H . 185 ? -2.123 -34.588 -85.810 0.00 0 H -ATOM 22217 N N . VAL H . 186 ? -4.637 -33.111 -87.373 0.00 0 H -ATOM 22218 C CA . VAL H . 186 ? -5.972 -33.177 -86.786 0.00 0 H -ATOM 22219 C C . VAL H . 186 ? -6.693 -34.476 -87.159 0.00 0 H -ATOM 22220 O O . VAL H . 186 ? -6.947 -34.756 -88.334 0.00 0 H -ATOM 22221 C CB . VAL H . 186 ? -6.824 -31.935 -87.141 0.00 0 H -ATOM 22222 C CG1 . VAL H . 186 ? -6.986 -31.780 -88.646 0.00 0 H -ATOM 22223 C CG2 . VAL H . 186 ? -8.178 -32.008 -86.460 0.00 0 H -ATOM 22224 N N . THR H . 187 ? -7.006 -35.265 -86.137 0.00 0 H -ATOM 22225 C CA . THR H . 187 ? -7.776 -36.493 -86.295 0.00 0 H -ATOM 22226 C C . THR H . 187 ? -9.269 -36.165 -86.344 0.00 0 H -ATOM 22227 O O . THR H . 187 ? -9.791 -35.451 -85.486 -2.14 0 H -ATOM 22228 C CB . THR H . 187 ? -7.519 -37.471 -85.135 0.00 0 H -ATOM 22229 O OG1 . THR H . 187 ? -6.226 -37.226 -84.567 -1.07 0 H -ATOM 22230 C CG2 . THR H . 187 ? -7.586 -38.898 -85.627 0.00 0 H -ATOM 22231 N N . VAL H . 188 ? -9.948 -36.690 -87.355 0.00 0 H -ATOM 22232 C CA . VAL H . 188 ? -11.362 -36.408 -87.579 0.00 0 H -ATOM 22233 C C . VAL H . 188 ? -12.065 -37.688 -88.042 0.00 0 H -ATOM 22234 O O . VAL H . 188 ? -11.547 -38.388 -88.914 0.00 0 H -ATOM 22235 C CB . VAL H . 188 ? -11.530 -35.280 -88.624 0.00 0 H -ATOM 22236 C CG1 . VAL H . 188 ? -12.905 -35.314 -89.268 0.00 0 H -ATOM 22237 C CG2 . VAL H . 188 ? -11.265 -33.919 -87.994 0.00 0 H -ATOM 22238 N N . PRO H . 189 ? -13.234 -38.015 -87.449 0.00 0 H -ATOM 22239 C CA . PRO H . 189 ? -13.971 -39.195 -87.905 0.00 0 H -ATOM 22240 C C . PRO H . 189 ? -14.328 -39.137 -89.396 0.00 0 H -ATOM 22241 O O . PRO H . 189 ? -14.675 -38.065 -89.911 0.00 0 H -ATOM 22242 C CB . PRO H . 189 ? -15.226 -39.178 -87.028 0.00 0 H -ATOM 22243 C CG . PRO H . 189 ? -14.767 -38.525 -85.770 0.00 0 H -ATOM 22244 C CD . PRO H . 189 ? -13.841 -37.437 -86.236 0.00 0 H -ATOM 22245 N N . SER H . 190 ? -14.240 -40.298 -90.053 0.00 0 H -ATOM 22246 C CA . SER H . 190 ? -14.329 -40.462 -91.520 0.00 0 H -ATOM 22247 C C . SER H . 190 ? -15.517 -39.798 -92.226 0.00 0 H -ATOM 22248 O O . SER H . 190 ? -15.382 -39.321 -93.353 -1.21 0 H -ATOM 22249 C CB . SER H . 190 ? -14.312 -41.952 -91.880 0.00 0 H -ATOM 22250 O OG . SER H . 190 ? -13.238 -42.618 -91.245 0.00 0 H -ATOM 22251 N N . SER H . 191 ? -16.672 -39.794 -91.566 -1.09 0 H -ATOM 22252 C CA . SER H . 191 ? -17.915 -39.287 -92.146 0.00 0 H -ATOM 22253 C C . SER H . 191 ? -17.855 -37.804 -92.487 0.00 0 H -ATOM 22254 O O . SER H . 191 ? -18.439 -37.367 -93.476 -2.14 0 H -ATOM 22255 C CB . SER H . 191 ? -19.076 -39.525 -91.183 0.00 0 H -ATOM 22256 O OG . SER H . 191 ? -19.047 -40.846 -90.679 -0.95 0 H -ATOM 22257 N N . THR H . 192 ? -17.141 -37.042 -91.663 0.00 0 H -ATOM 22258 C CA . THR H . 192 ? -17.166 -35.581 -91.730 0.00 0 H -ATOM 22259 C C . THR H . 192 ? -16.105 -34.985 -92.660 0.00 0 H -ATOM 22260 O O . THR H . 192 ? -15.849 -33.779 -92.628 0.00 0 H -ATOM 22261 C CB . THR H . 192 ? -17.086 -34.953 -90.317 0.00 0 H -ATOM 22262 O OG1 . THR H . 192 ? -16.081 -35.625 -89.545 -2.14 0 H -ATOM 22263 C CG2 . THR H . 192 ? -18.431 -35.084 -89.599 0.00 0 H -ATOM 22264 N N . TRP H . 193 ? -15.498 -35.833 -93.490 0.00 0 H -ATOM 22265 C CA . TRP H . 193 ? -14.560 -35.385 -94.525 0.00 0 H -ATOM 22266 C C . TRP H . 193 ? -14.558 -36.329 -95.698 0.00 0 H -ATOM 22267 O O . TRP H . 193 ? -14.435 -37.540 -95.509 -1.48 0 H -ATOM 22268 C CB . TRP H . 193 ? -13.146 -35.229 -93.966 0.00 0 H -ATOM 22269 C CG . TRP H . 193 ? -12.225 -34.474 -94.897 0.00 0 H -ATOM 22270 C CD1 . TRP H . 193 ? -12.234 -33.108 -95.179 0.00 0 H -ATOM 22271 C CD2 . TRP H . 193 ? -11.132 -35.020 -95.711 0.00 0 H -ATOM 22272 N NE1 . TRP H . 193 ? -11.254 -32.785 -96.083 0.00 0 H -ATOM 22273 C CE2 . TRP H . 193 ? -10.557 -33.881 -96.443 0.00 0 H -ATOM 22274 C CE3 . TRP H . 193 ? -10.590 -36.286 -95.899 0.00 0 H -ATOM 22275 C CZ2 . TRP H . 193 ? -9.489 -34.031 -97.316 0.00 0 H -ATOM 22276 C CZ3 . TRP H . 193 ? -9.510 -36.424 -96.782 0.00 0 H -ATOM 22277 C CH2 . TRP H . 193 ? -8.976 -35.322 -97.474 0.00 0 H -ATOM 22278 N N . PRO H . 194 ? -14.693 -35.796 -96.930 0.00 0 H -ATOM 22279 C CA . PRO H . 194 ? -14.845 -34.382 -97.266 0.00 0 H -ATOM 22280 C C . PRO H . 194 ? -16.299 -33.905 -97.281 0.00 0 H -ATOM 22281 O O . PRO H . 194 ? -16.623 -32.934 -97.977 -0.14 0 H -ATOM 22282 C CB . PRO H . 194 ? -14.231 -34.293 -98.667 0.00 0 H -ATOM 22283 C CG . PRO H . 194 ? -14.418 -35.650 -99.256 0.00 0 H -ATOM 22284 C CD . PRO H . 194 ? -14.635 -36.636 -98.140 0.00 0 H -ATOM 22285 N N . SER H . 195 ? -17.157 -34.584 -96.518 -1.09 0 H -ATOM 22286 C CA . SER H . 195 ? -18.548 -34.170 -96.347 0.00 0 H -ATOM 22287 C C . SER H . 195 ? -18.572 -32.757 -95.795 0.00 0 H -ATOM 22288 O O . SER H . 195 ? -19.101 -31.843 -96.432 -0.81 0 H -ATOM 22289 C CB . SER H . 195 ? -19.289 -35.111 -95.394 0.00 0 H -ATOM 22290 O OG . SER H . 195 ? -19.244 -36.450 -95.848 0.00 0 H -ATOM 22291 N N . GLU H . 196 ? -17.978 -32.591 -94.615 0.00 0 H -ATOM 22292 C CA . GLU H . 196 ? -17.820 -31.283 -93.996 0.00 0 H -ATOM 22293 C C . GLU H . 196 ? -16.543 -30.606 -94.497 0.00 0 H -ATOM 22294 O O . GLU H . 196 ? -15.770 -31.199 -95.257 -1.07 0 H -ATOM 22295 C CB . GLU H . 196 ? -17.794 -31.404 -92.470 0.00 0 H -ATOM 22296 C CG . GLU H . 196 ? -19.070 -31.954 -91.852 0.00 0 H -ATOM 22297 C CD . GLU H . 196 ? -19.132 -31.730 -90.352 0.00 0 H -ATOM 22298 O OE1 . GLU H . 196 ? -18.069 -31.762 -89.690 -5.09 0 H -ATOM 22299 O OE2 . GLU H . 196 ? -20.250 -31.522 -89.831 0.00 0 H -ATOM 22300 N N . THR H . 197 ? -16.336 -29.364 -94.066 -1.51 0 H -ATOM 22301 C CA . THR H . 197 ? -15.188 -28.570 -94.478 0.00 0 H -ATOM 22302 C C . THR H . 197 ? -14.192 -28.437 -93.335 0.00 0 H -ATOM 22303 O O . THR H . 197 ? -14.514 -27.869 -92.289 -4.29 0 H -ATOM 22304 C CB . THR H . 197 ? -15.629 -27.171 -94.955 0.00 0 H -ATOM 22305 O OG1 . THR H . 197 ? -16.367 -27.298 -96.176 -0.14 0 H -ATOM 22306 C CG2 . THR H . 197 ? -14.430 -26.255 -95.185 0.00 0 H -ATOM 22307 N N . VAL H . 198 ? -12.987 -28.967 -93.540 -1.09 0 H -ATOM 22308 C CA . VAL H . 198 ? -11.897 -28.810 -92.576 0.00 0 H -ATOM 22309 C C . VAL H . 198 ? -10.889 -27.786 -93.095 0.00 0 H -ATOM 22310 O O . VAL H . 198 ? -10.410 -27.890 -94.223 0.00 0 H -ATOM 22311 C CB . VAL H . 198 ? -11.196 -30.149 -92.253 0.00 0 H -ATOM 22312 C CG1 . VAL H . 198 ? -10.290 -29.998 -91.039 0.00 0 H -ATOM 22313 C CG2 . VAL H . 198 ? -12.220 -31.245 -91.992 0.00 0 H -ATOM 22314 N N . THR H . 199 ? -10.588 -26.790 -92.268 0.00 0 H -ATOM 22315 C CA . THR H . 199 ? -9.666 -25.720 -92.635 0.00 0 H -ATOM 22316 C C . THR H . 199 ? -8.752 -25.406 -91.452 0.00 0 H -ATOM 22317 O O . THR H . 199 ? -9.196 -25.427 -90.303 0.00 0 H -ATOM 22318 C CB . THR H . 199 ? -10.439 -24.450 -93.049 0.00 0 H -ATOM 22319 O OG1 . THR H . 199 ? -11.454 -24.795 -93.998 0.00 0 H -ATOM 22320 C CG2 . THR H . 199 ? -9.513 -23.404 -93.666 0.00 0 H -ATOM 22321 N N . CYS H . 200 ? -7.477 -25.134 -91.728 0.00 0 H -ATOM 22322 C CA . CYS H . 200 ? -6.566 -24.683 -90.682 0.00 0 H -ATOM 22323 C C . CYS H . 200 ? -6.377 -23.162 -90.691 0.00 0 H -ATOM 22324 O O . CYS H . 200 ? -6.267 -22.537 -91.755 0.00 0 H -ATOM 22325 C CB . CYS H . 200 ? -5.225 -25.421 -90.745 0.00 0 H -ATOM 22326 S SG . CYS H . 200 ? -3.983 -24.769 -91.883 0.00 0 H -ATOM 22327 N N . ASN H . 201 ? -6.350 -22.580 -89.494 0.00 0 H -ATOM 22328 C CA . ASN H . 201 ? -6.189 -21.142 -89.317 0.00 0 H -ATOM 22329 C C . ASN H . 201 ? -4.802 -20.810 -88.776 0.00 0 H -ATOM 22330 O O . ASN H . 201 ? -4.474 -21.147 -87.636 0.00 0 H -ATOM 22331 C CB . ASN H . 201 ? -7.267 -20.602 -88.370 0.00 0 H -ATOM 22332 C CG . ASN H . 201 ? -8.638 -21.196 -88.639 0.00 0 H -ATOM 22333 O OD1 . ASN H . 201 ? -9.292 -21.712 -87.729 -2.14 0 H -ATOM 22334 N ND2 . ASN H . 201 ? -9.080 -21.130 -89.891 0.00 0 H -ATOM 22335 N N . VAL H . 202 ? -3.996 -20.146 -89.597 0.00 0 H -ATOM 22336 C CA . VAL H . 202 ? -2.616 -19.822 -89.238 0.00 0 H -ATOM 22337 C C . VAL H . 202 ? -2.421 -18.318 -89.068 0.00 0 H -ATOM 22338 O O . VAL H . 202 ? -2.585 -17.545 -90.015 0.00 0 H -ATOM 22339 C CB . VAL H . 202 ? -1.620 -20.373 -90.281 0.00 0 H -ATOM 22340 C CG1 . VAL H . 202 ? -0.190 -19.972 -89.946 0.00 0 H -ATOM 22341 C CG2 . VAL H . 202 ? -1.738 -21.887 -90.372 0.00 0 H -ATOM 22342 N N . ALA H . 203 ? -2.062 -17.915 -87.853 0.00 0 H -ATOM 22343 C CA . ALA H . 203 ? -1.860 -16.506 -87.535 0.00 0 H -ATOM 22344 C C . ALA H . 203 ? -0.397 -16.192 -87.188 0.00 0 H -ATOM 22345 O O . ALA H . 203 ? 0.171 -16.781 -86.260 0.00 0 H -ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H -ATOM 22347 N N . HIS H . 204 ? 0.212 -15.282 -87.948 0.00 0 H -ATOM 22348 C CA . HIS H . 204 ? 1.519 -14.729 -87.590 0.00 0 H -ATOM 22349 C C . HIS H . 204 ? 1.383 -13.272 -87.247 0.00 0 H -ATOM 22350 O O . HIS H . 204 ? 1.148 -12.439 -88.132 0.00 0 H -ATOM 22351 C CB . HIS H . 204 ? 2.538 -14.925 -88.701 0.00 0 H -ATOM 22352 C CG . HIS H . 204 ? 3.976 -14.774 -88.249 0.00 0 H -ATOM 22353 N ND1 . HIS H . 204 ? 4.885 -14.071 -88.951 0.00 0 H -ATOM 22354 C CD2 . HIS H . 204 ? 4.645 -15.273 -87.129 0.00 0 H -ATOM 22355 C CE1 . HIS H . 204 ? 6.079 -14.119 -88.318 0.00 0 H -ATOM 22356 N NE2 . HIS H . 204 ? 5.930 -14.856 -87.203 0.00 0 H -ATOM 22357 N N . PRO H . 205 ? 1.524 -12.939 -85.949 0.00 0 H -ATOM 22358 C CA . PRO H . 205 ? 1.310 -11.573 -85.487 0.00 0 H -ATOM 22359 C C . PRO H . 205 ? 2.369 -10.606 -86.020 0.00 0 H -ATOM 22360 O O . PRO H . 205 ? 2.022 -9.602 -86.637 -0.14 0 H -ATOM 22361 C CB . PRO H . 205 ? 1.399 -11.702 -83.963 0.00 0 H -ATOM 22362 C CG . PRO H . 205 ? 2.265 -12.894 -83.728 0.00 0 H -ATOM 22363 C CD . PRO H . 205 ? 1.962 -13.833 -84.858 0.00 0 H -ATOM 22364 N N . ALA H . 206 ? 3.642 -10.934 -85.817 0.00 0 H -ATOM 22365 C CA . ALA H . 206 ? 4.748 -10.034 -86.148 0.00 0 H -ATOM 22366 C C . ALA H . 206 ? 4.922 -9.763 -87.655 0.00 0 H -ATOM 22367 O O . ALA H . 206 ? 5.893 -9.130 -88.073 0.00 0 H -ATOM 22368 C CB . ALA H . 206 ? 6.045 -10.544 -85.525 0.00 0 H -ATOM 22369 N N . SER H . 207 ? 3.979 -10.241 -88.459 0.00 0 H -ATOM 22370 C CA . SER H . 207 ? 3.980 -9.981 -89.895 0.00 0 H -ATOM 22371 C C . SER H . 207 ? 2.582 -9.620 -90.358 0.00 0 H -ATOM 22372 O O . SER H . 207 ? 2.375 -9.316 -91.532 -1.88 0 H -ATOM 22373 C CB . SER H . 207 ? 4.490 -11.196 -90.673 0.00 0 H -ATOM 22374 O OG . SER H . 207 ? 3.554 -12.261 -90.634 0.00 0 H -ATOM 22375 N N . SER H . 208 ? 1.635 -9.647 -89.420 0.00 0 H -ATOM 22376 C CA . SER H . 208 ? 0.225 -9.372 -89.696 0.00 0 H -ATOM 22377 C C . SER H . 208 ? -0.254 -10.267 -90.831 0.00 0 H -ATOM 22378 O O . SER H . 208 ? -0.453 -9.823 -91.966 0.00 0 H -ATOM 22379 C CB . SER H . 208 ? -0.011 -7.884 -89.987 0.00 0 H -ATOM 22380 O OG . SER H . 208 ? 0.136 -7.106 -88.808 -0.95 0 H -ATOM 22381 N N . THR H . 209 ? -0.415 -11.543 -90.491 -1.09 0 H -ATOM 22382 C CA . THR H . 209 ? -0.722 -12.598 -91.442 0.00 0 H -ATOM 22383 C C . THR H . 209 ? -1.924 -13.406 -90.968 0.00 0 H -ATOM 22384 O O . THR H . 209 ? -1.906 -13.993 -89.884 -2.14 0 H -ATOM 22385 C CB . THR H . 209 ? 0.494 -13.531 -91.624 0.00 0 H -ATOM 22386 O OG1 . THR H . 209 ? 1.575 -12.798 -92.213 -0.40 0 H -ATOM 22387 C CG2 . THR H . 209 ? 0.154 -14.726 -92.507 0.00 0 H -ATOM 22388 N N . LYS H . 210 ? -2.974 -13.392 -91.783 -3.28 0 H -ATOM 22389 C CA . LYS H . 210 ? -4.121 -14.277 -91.633 0.00 0 H -ATOM 22390 C C . LYS H . 210 ? -4.186 -15.120 -92.898 0.00 0 H -ATOM 22391 O O . LYS H . 210 ? -4.460 -14.593 -93.981 -0.81 0 H -ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H -ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H -ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H -ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H -ATOM 22396 N NZ . LYS H . 210 ? -7.433 -10.828 -88.444 0.00 0 H -ATOM 22397 N N . VAL H . 211 ? -3.904 -16.415 -92.770 0.00 0 H -ATOM 22398 C CA . VAL H . 211 ? -3.987 -17.342 -93.905 0.00 0 H -ATOM 22399 C C . VAL H . 211 ? -4.797 -18.586 -93.534 0.00 0 H -ATOM 22400 O O . VAL H . 211 ? -4.619 -19.160 -92.455 -1.07 0 H -ATOM 22401 C CB . VAL H . 211 ? -2.589 -17.736 -94.457 0.00 0 H -ATOM 22402 C CG1 . VAL H . 211 ? -2.717 -18.708 -95.623 0.00 0 H -ATOM 22403 C CG2 . VAL H . 211 ? -1.814 -16.505 -94.908 0.00 0 H -ATOM 22404 N N . ASP H . 212 ? -5.702 -18.974 -94.432 -0.17 0 H -ATOM 22405 C CA . ASP H . 212 ? -6.480 -20.202 -94.288 0.00 0 H -ATOM 22406 C C . ASP H . 212 ? -6.271 -21.104 -95.494 0.00 0 H -ATOM 22407 O O . ASP H . 212 ? -6.383 -20.658 -96.639 -0.14 0 H -ATOM 22408 C CB . ASP H . 212 ? -7.977 -19.899 -94.153 0.00 0 H -ATOM 22409 C CG . ASP H . 212 ? -8.279 -18.905 -93.055 0.00 0 H -ATOM 22410 O OD1 . ASP H . 212 ? -7.770 -17.765 -93.120 -3.62 0 H -ATOM 22411 O OD2 . ASP H . 212 ? -9.041 -19.262 -92.135 -4.02 0 H -ATOM 22412 N N . LYS H . 213 ? -5.955 -22.368 -95.234 0.00 0 H -ATOM 22413 C CA . LYS H . 213 ? -5.985 -23.383 -96.276 0.00 0 H -ATOM 22414 C C . LYS H . 213 ? -7.040 -24.422 -95.953 0.00 0 H -ATOM 22415 O O . LYS H . 213 ? -6.981 -25.080 -94.905 0.00 0 H -ATOM 22416 C CB . LYS H . 213 ? -4.622 -24.050 -96.475 0.00 0 H -ATOM 22417 C CG . LYS H . 213 ? -3.601 -23.201 -97.216 0.00 0 H -ATOM 22418 C CD . LYS H . 213 ? -4.105 -22.697 -98.560 0.00 0 H -ATOM 22419 C CE . LYS H . 213 ? -3.193 -21.598 -99.086 0.00 0 H -ATOM 22420 N NZ . LYS H . 213 ? -3.925 -20.623 -99.943 0.00 0 H -ATOM 22421 N N . LYS H . 214 ? -8.024 -24.525 -96.848 -2.19 0 H -ATOM 22422 C CA . LYS H . 214 ? -8.990 -25.618 -96.841 0.00 0 H -ATOM 22423 C C . LYS H . 214 ? -8.297 -26.832 -97.441 0.00 0 H -ATOM 22424 O O . LYS H . 214 ? -7.630 -26.739 -98.477 -2.95 0 H -ATOM 22425 C CB . LYS H . 214 ? -10.246 -25.258 -97.646 0.00 0 H -ATOM 22426 C CG . LYS H . 214 ? -11.306 -26.359 -97.705 0.00 0 H -ATOM 22427 C CD . LYS H . 214 ? -12.595 -25.898 -98.371 0.00 0 H -ATOM 22428 C CE . LYS H . 214 ? -12.476 -25.865 -99.885 0.00 0 H -ATOM 22429 N NZ . LYS H . 214 ? -13.396 -24.857-100.481 -1.26 0 H -ATOM 22430 N N . ILE H . 215 ? -8.451 -27.967 -96.777 0.00 0 H -ATOM 22431 C CA . ILE H . 215 ? -7.766 -29.176 -97.190 0.00 0 H -ATOM 22432 C C . ILE H . 215 ? -8.685 -30.093 -98.009 0.00 0 H -ATOM 22433 O O . ILE H . 215 ? -9.522 -30.825 -97.470 -1.07 0 H -ATOM 22434 C CB . ILE H . 215 ? -7.071 -29.864 -95.992 0.00 0 H -ATOM 22435 C CG1 . ILE H . 215 ? -8.040 -30.010 -94.819 0.00 0 H -ATOM 22436 C CG2 . ILE H . 215 ? -5.857 -29.047 -95.558 0.00 0 H -ATOM 22437 C CD1 . ILE H . 215 ? -7.365 -30.166 -93.477 0.00 0 H -ATOM 22438 N N . VAL H . 216 ? -8.516 -30.005 -99.328 0.00 0 H -ATOM 22439 C CA . VAL H . 216 ? -9.272 -30.774-100.320 0.00 0 H -ATOM 22440 C C . VAL H . 216 ? -8.575 -32.115-100.592 0.00 0 H -ATOM 22441 O O . VAL H . 216 ? -7.343 -32.183-100.555 -4.29 0 H -ATOM 22442 C CB . VAL H . 216 ? -9.362 -29.988-101.644 0.00 0 H -ATOM 22443 C CG1 . VAL H . 216 ? -10.521 -30.483-102.496 0.00 0 H -ATOM 22444 C CG2 . VAL H . 216 ? -9.508 -28.496-101.375 0.00 0 H -ATOM 22445 N N . PRO H . 217 ? -9.354 -33.190-100.853 0.00 0 H -ATOM 22446 C CA . PRO H . 217 ? -8.771 -34.504-101.180 0.00 0 H -ATOM 22447 C C . PRO H . 217 ? -7.739 -34.505-102.322 0.00 0 H -ATOM 22448 O O . PRO H . 217 ? -7.868 -33.730-103.276 -0.81 0 H -ATOM 22449 C CB . PRO H . 217 ? -9.996 -35.336-101.553 0.00 0 H -ATOM 22450 C CG . PRO H . 217 ? -11.080 -34.769-100.701 0.00 0 H -ATOM 22451 C CD . PRO H . 217 ? -10.809 -33.292-100.610 0.00 0 H -ATOM 22452 N N . ARG H . 218 ? -6.741 -35.391-102.187 -2.61 0 H -ATOM 22453 C CA . ARG H . 218 ? -5.561 -35.547-103.073 0.00 0 H -ATOM 22454 C C . ARG H . 218 ? -4.321 -34.814-102.566 0.00 0 H -ATOM 22455 O O . ARG H . 218 ? -3.228 -35.381-102.518 -7.90 0 H -ATOM 22456 C CB . ARG H . 218 ? -5.847 -35.172-104.529 0.00 0 H -ATOM 22457 C CG . ARG H . 218 ? -6.654 -36.214-105.270 0.00 0 H -ATOM 22458 C CD . ARG H . 218 ? -6.791 -35.823-106.722 0.00 0 H -ATOM 22459 N NE . ARG H . 218 ? -8.092 -36.231-107.239 -4.79 0 H -ATOM 22460 C CZ . ARG H . 218 ? -8.506 -36.031-108.486 0.00 0 H -ATOM 22461 N NH1 . ARG H . 218 ? -7.714 -35.427-109.367 0.00 0 H -ATOM 22462 N NH2 . ARG H . 218 ? -9.713 -36.443-108.855 0.00 0 H -ATOM 22463 N N . ARG I . 1 ? -30.786 -67.319 -36.521 -0.84 0 I -ATOM 22464 C CA . ARG I . 1 ? -30.988 -66.617 -37.825 0.00 0 I -ATOM 22465 C C . ARG I . 1 ? -32.458 -66.666 -38.254 0.00 0 I -ATOM 22466 O O . ARG I . 1 ? -33.208 -67.539 -37.821 -1.07 0 I -ATOM 22467 C CB . ARG I . 1 ? -30.108 -67.232 -38.917 0.00 0 I -ATOM 22468 C CG . ARG I . 1 ? -28.707 -67.624 -38.478 0.00 0 I -ATOM 22469 C CD . ARG I . 1 ? -27.819 -67.956 -39.669 0.00 0 I -ATOM 22470 N NE . ARG I . 1 ? -27.074 -66.785 -40.138 -1.09 0 I -ATOM 22471 C CZ . ARG I . 1 ? -26.544 -66.652 -41.354 0.00 0 I -ATOM 22472 N NH1 . ARG I . 1 ? -26.676 -67.609 -42.269 -3.03 0 I -ATOM 22473 N NH2 . ARG I . 1 ? -25.886 -65.543 -41.663 0.00 0 I -ATOM 22474 N N . GLY I . 2 ? -32.863 -65.723 -39.102 -1.09 0 I -ATOM 22475 C CA . GLY I . 2 ? -34.232 -65.666 -39.619 0.00 0 I -ATOM 22476 C C . GLY I . 2 ? -35.280 -65.467 -38.542 0.00 0 I -ATOM 22477 O O . GLY I . 2 ? -35.051 -64.742 -37.575 -2.95 0 I -ATOM 22478 N N . ASP I . 3 ? -36.429 -66.118 -38.719 0.00 0 I -ATOM 22479 C CA . ASP I . 3 ? -37.537 -66.075 -37.760 0.00 0 I -ATOM 22480 C C . ASP I . 3 ? -37.815 -67.464 -37.157 0.00 0 I -ATOM 22481 O O . ASP I . 3 ? -38.807 -68.120 -37.503 0.00 0 I -ATOM 22482 C CB . ASP I . 3 ? -38.802 -65.498 -38.422 0.00 0 I -ATOM 22483 C CG . ASP I . 3 ? -39.997 -65.439 -37.470 0.00 0 I -ATOM 22484 O OD1 . ASP I . 3 ? -40.040 -64.523 -36.614 0.00 0 I -ATOM 22485 O OD2 . ASP I . 3 ? -40.893 -66.307 -37.584 0.00 0 I -ATOM 22486 N N . ASN I . 4 ? -36.931 -67.916 -36.268 0.00 0 I -ATOM 22487 C CA . ASN I . 4 ? -37.136 -69.189 -35.562 0.00 0 I -ATOM 22488 C C . ASN I . 4 ? -36.574 -69.203 -34.130 0.00 0 I -ATOM 22489 O O . ASN I . 4 ? -35.737 -68.374 -33.760 0.00 0 I -ATOM 22490 C CB . ASN I . 4 ? -36.595 -70.375 -36.383 0.00 0 I -ATOM 22491 C CG . ASN I . 4 ? -35.084 -70.509 -36.302 0.00 0 I -ATOM 22492 O OD1 . ASN I . 4 ? -34.368 -69.526 -36.102 0.00 0 I -ATOM 22493 N ND2 . ASN I . 4 ? -34.590 -71.735 -36.455 0.00 0 I -ATOM 22494 N N . ARG J . 1 ? -17.992 -16.368 -18.027 0.00 0 J -ATOM 22495 C CA . ARG J . 1 ? -17.505 -15.896 -16.698 0.00 0 J -ATOM 22496 C C . ARG J . 1 ? -16.455 -16.849 -16.128 0.00 0 J -ATOM 22497 O O . ARG J . 1 ? -16.516 -18.058 -16.365 -1.62 0 J -ATOM 22498 C CB . ARG J . 1 ? -18.665 -15.768 -15.707 0.00 0 J -ATOM 22499 C CG . ARG J . 1 ? -19.761 -14.800 -16.120 0.00 0 J -ATOM 22500 C CD . ARG J . 1 ? -20.806 -14.638 -15.022 0.00 0 J -ATOM 22501 N NE . ARG J . 1 ? -20.679 -13.369 -14.299 -1.09 0 J -ATOM 22502 C CZ . ARG J . 1 ? -21.329 -13.063 -13.176 0.00 0 J -ATOM 22503 N NH1 . ARG J . 1 ? -22.157 -13.934 -12.606 -0.17 0 J -ATOM 22504 N NH2 . ARG J . 1 ? -21.142 -11.879 -12.611 -1.09 0 J -ATOM 22505 N N . GLY J . 2 ? -15.506 -16.303 -15.368 -1.09 0 J -ATOM 22506 C CA . GLY J . 2 ? -14.453 -17.104 -14.735 0.00 0 J -ATOM 22507 C C . GLY J . 2 ? -13.550 -17.791 -15.742 0.00 0 J -ATOM 22508 O O . GLY J . 2 ? -13.264 -17.235 -16.804 -2.28 0 J -ATOM 22509 N N . ASP J . 3 ? -13.103 -19.001 -15.413 0.00 0 J -ATOM 22510 C CA . ASP J . 3 ? -12.254 -19.786 -16.314 0.00 0 J -ATOM 22511 C C . ASP J . 3 ? -13.004 -20.975 -16.914 0.00 0 J -ATOM 22512 O O . ASP J . 3 ? -13.330 -20.979 -18.102 0.00 0 J -ATOM 22513 C CB . ASP J . 3 ? -10.990 -20.259 -15.587 0.00 0 J -ATOM 22514 C CG . ASP J . 3 ? -9.998 -20.959 -16.513 0.00 0 J -ATOM 22515 O OD1 . ASP J . 3 ? -9.440 -20.301 -17.437 0.00 0 J -ATOM 22516 O OD2 . ASP J . 3 ? -9.767 -22.169 -16.291 0.00 0 J +ATOM 15759 N N . ASP L . 1 ? -76.378 -40.535 5.900 -2.77 0 L +ATOM 15760 C CA . ASP L . 1 ? -77.564 -41.122 5.205 0.00 0 L +ATOM 15761 C C . ASP L . 1 ? -77.401 -42.622 4.855 0.00 0 L +ATOM 15762 O O . ASP L . 1 ? -77.545 -43.466 5.735 -0.95 0 L +ATOM 15763 C CB . ASP L . 1 ? -77.943 -40.276 3.981 0.00 0 L +ATOM 15764 C CG . ASP L . 1 ? -79.391 -40.484 3.536 0.00 0 L +ATOM 15765 O OD1 . ASP L . 1 ? -80.269 -40.708 4.405 -1.62 0 L +ATOM 15766 O OD2 . ASP L . 1 ? -79.657 -40.402 2.313 0.00 0 L +ATOM 15767 N N . ILE L . 2 ? -77.083 -42.935 3.595 0.00 0 L +ATOM 15768 C CA . ILE L . 2 ? -77.057 -44.313 3.051 0.00 0 L +ATOM 15769 C C . ILE L . 2 ? -76.645 -45.431 4.030 0.00 0 L +ATOM 15770 O O . ILE L . 2 ? -75.549 -45.411 4.599 -2.14 0 L +ATOM 15771 C CB . ILE L . 2 ? -76.172 -44.395 1.783 0.00 0 L +ATOM 15772 C CG1 . ILE L . 2 ? -76.657 -43.410 0.719 0.00 0 L +ATOM 15773 C CG2 . ILE L . 2 ? -76.129 -45.814 1.220 0.00 0 L +ATOM 15774 C CD1 . ILE L . 2 ? -76.013 -43.607 -0.641 0.00 0 L +ATOM 15775 N N . VAL L . 3 ? -77.516 -46.422 4.188 0.00 0 L +ATOM 15776 C CA . VAL L . 3 ? -77.288 -47.498 5.146 0.00 0 L +ATOM 15777 C C . VAL L . 3 ? -76.706 -48.732 4.472 0.00 0 L +ATOM 15778 O O . VAL L . 3 ? -77.238 -49.194 3.465 -1.07 0 L +ATOM 15779 C CB . VAL L . 3 ? -78.606 -47.936 5.819 0.00 0 L +ATOM 15780 C CG1 . VAL L . 3 ? -78.321 -48.499 7.204 0.00 0 L +ATOM 15781 C CG2 . VAL L . 3 ? -79.596 -46.782 5.891 0.00 0 L +ATOM 15782 N N . MET L . 4 ? -75.633 -49.279 5.037 0.00 0 L +ATOM 15783 C CA . MET L . 4 ? -75.116 -50.572 4.587 0.00 0 L +ATOM 15784 C C . MET L . 4 ? -75.452 -51.657 5.602 0.00 0 L +ATOM 15785 O O . MET L . 4 ? -75.003 -51.611 6.746 -1.21 0 L +ATOM 15786 C CB . MET L . 4 ? -73.606 -50.534 4.367 0.00 0 L +ATOM 15787 C CG . MET L . 4 ? -73.102 -49.432 3.449 0.00 0 L +ATOM 15788 S SD . MET L . 4 ? -73.842 -49.366 1.804 0.00 0 L +ATOM 15789 C CE . MET L . 4 ? -73.440 -50.981 1.137 0.00 0 L +ATOM 15790 N N . THR L . 5 ? -76.241 -52.634 5.167 0.00 0 L +ATOM 15791 C CA . THR L . 5 ? -76.655 -53.756 6.012 0.00 0 L +ATOM 15792 C C . THR L . 5 ? -75.850 -55.044 5.766 0.00 0 L +ATOM 15793 O O . THR L . 5 ? -75.931 -55.652 4.690 0.00 0 L +ATOM 15794 C CB . THR L . 5 ? -78.161 -54.052 5.839 0.00 0 L +ATOM 15795 O OG1 . THR L . 5 ? -78.918 -52.887 6.197 -0.54 0 L +ATOM 15796 C CG2 . THR L . 5 ? -78.600 -55.261 6.701 0.00 0 L +ATOM 15797 N N . GLN L . 6 ? -75.079 -55.448 6.771 -1.09 0 L +ATOM 15798 C CA . GLN L . 6 ? -74.469 -56.758 6.776 0.00 0 L +ATOM 15799 C C . GLN L . 6 ? -75.178 -57.636 7.808 0.00 0 L +ATOM 15800 O O . GLN L . 6 ? -74.770 -57.713 8.977 -4.69 0 L +ATOM 15801 C CB . GLN L . 6 ? -72.986 -56.644 7.070 0.00 0 L +ATOM 15802 C CG . GLN L . 6 ? -72.216 -55.923 5.982 0.00 0 L +ATOM 15803 C CD . GLN L . 6 ? -70.718 -56.095 6.131 0.00 0 L +ATOM 15804 O OE1 . GLN L . 6 ? -70.001 -55.139 6.422 0.00 0 L +ATOM 15805 N NE2 . GLN L . 6 ? -70.242 -57.324 5.949 0.00 0 L +ATOM 15806 N N . ALA L . 7 ? -76.244 -58.295 7.354 0.00 0 L +ATOM 15807 C CA . ALA L . 7 ? -77.158 -59.058 8.219 0.00 0 L +ATOM 15808 C C . ALA L . 7 ? -76.505 -60.142 9.091 0.00 0 L +ATOM 15809 O O . ALA L . 7 ? -76.973 -60.401 10.198 0.00 0 L +ATOM 15810 C CB . ALA L . 7 ? -78.302 -59.643 7.405 0.00 0 L +ATOM 15811 N N . THR L . 8 ? -75.429 -60.755 8.604 0.00 0 L +ATOM 15812 C CA . THR L . 8 ? -74.767 -61.842 9.334 0.00 0 L +ATOM 15813 C C . THR L . 8 ? -73.588 -61.357 10.184 0.00 0 L +ATOM 15814 O O . THR L . 8 ? -72.589 -60.882 9.649 0.00 0 L +ATOM 15815 C CB . THR L . 8 ? -74.304 -62.963 8.383 0.00 0 L +ATOM 15816 O OG1 . THR L . 8 ? -75.435 -63.459 7.656 -4.02 0 L +ATOM 15817 C CG2 . THR L . 8 ? -73.651 -64.106 9.161 0.00 0 L +ATOM 15818 N N . PRO L . 9 ? -73.696 -61.488 11.516 0.00 0 L +ATOM 15819 C CA . PRO L . 9 ? -72.631 -60.960 12.363 0.00 0 L +ATOM 15820 C C . PRO L . 9 ? -71.347 -61.788 12.280 0.00 0 L +ATOM 15821 O O . PRO L . 9 ? -70.262 -61.220 12.402 -0.14 0 L +ATOM 15822 C CB . PRO L . 9 ? -73.236 -61.025 13.774 0.00 0 L +ATOM 15823 C CG . PRO L . 9 ? -74.705 -61.216 13.564 0.00 0 L +ATOM 15824 C CD . PRO L . 9 ? -74.796 -62.042 12.320 0.00 0 L +ATOM 15825 N N . SER L . 10 ? -71.476 -63.104 12.073 -1.09 0 L +ATOM 15826 C CA . SER L . 10 ? -70.320 -64.006 11.894 0.00 0 L +ATOM 15827 C C . SER L . 10 ? -70.693 -65.320 11.184 0.00 0 L +ATOM 15828 O O . SER L . 10 ? -71.859 -65.717 11.193 -0.81 0 L +ATOM 15829 C CB . SER L . 10 ? -69.649 -64.311 13.233 0.00 0 L +ATOM 15830 O OG . SER L . 10 ? -70.295 -65.391 13.873 -0.40 0 L +ATOM 15831 N N . ILE L . 11 ? -69.705 -65.976 10.562 0.00 0 L +ATOM 15832 C CA . ILE L . 11 ? -69.913 -67.258 9.862 0.00 0 L +ATOM 15833 C C . ILE L . 11 ? -68.800 -68.266 10.141 0.00 0 L +ATOM 15834 O O . ILE L . 11 ? -67.634 -67.999 9.858 0.00 0 L +ATOM 15835 C CB . ILE L . 11 ? -70.037 -67.118 8.322 0.00 0 L +ATOM 15836 C CG1 . ILE L . 11 ? -70.898 -65.912 7.933 0.00 0 L +ATOM 15837 C CG2 . ILE L . 11 ? -70.621 -68.402 7.731 0.00 0 L +ATOM 15838 C CD1 . ILE L . 11 ? -71.021 -65.647 6.445 0.00 0 L +ATOM 15839 N N . PRO L . 12 ? -69.158 -69.436 10.694 0.00 0 L +ATOM 15840 C CA . PRO L . 12 ? -68.161 -70.503 10.844 0.00 0 L +ATOM 15841 C C . PRO L . 12 ? -67.970 -71.313 9.541 0.00 0 L +ATOM 15842 O O . PRO L . 12 ? -68.953 -71.667 8.870 -2.95 0 L +ATOM 15843 C CB . PRO L . 12 ? -68.741 -71.367 11.967 0.00 0 L +ATOM 15844 C CG . PRO L . 12 ? -70.216 -71.149 11.889 0.00 0 L +ATOM 15845 C CD . PRO L . 12 ? -70.458 -69.791 11.297 0.00 0 L +ATOM 15846 N N . VAL L . 13 ? -66.712 -71.583 9.187 0.00 0 L +ATOM 15847 C CA . VAL L . 13 ? -66.386 -72.258 7.925 0.00 0 L +ATOM 15848 C C . VAL L . 13 ? -65.222 -73.252 8.075 0.00 0 L +ATOM 15849 O O . VAL L . 13 ? -64.170 -72.917 8.629 0.00 0 L +ATOM 15850 C CB . VAL L . 13 ? -66.056 -71.244 6.802 0.00 0 L +ATOM 15851 C CG1 . VAL L . 13 ? -65.911 -71.946 5.460 0.00 0 L +ATOM 15852 C CG2 . VAL L . 13 ? -67.129 -70.172 6.709 0.00 0 L +ATOM 15853 N N . THR L . 14 ? -65.419 -74.473 7.573 -1.09 0 L +ATOM 15854 C CA . THR L . 14 ? -64.368 -75.497 7.589 0.00 0 L +ATOM 15855 C C . THR L . 14 ? -63.300 -75.150 6.558 0.00 0 L +ATOM 15856 O O . THR L . 14 ? -63.631 -74.734 5.439 0.00 0 L +ATOM 15857 C CB . THR L . 14 ? -64.921 -76.905 7.287 0.00 0 L +ATOM 15858 O OG1 . THR L . 14 ? -65.639 -76.877 6.047 -1.07 0 L +ATOM 15859 C CG2 . THR L . 14 ? -65.855 -77.379 8.397 0.00 0 L +ATOM 15860 N N . PRO L . 15 ? -62.016 -75.291 6.938 0.00 0 L +ATOM 15861 C CA . PRO L . 15 ? -60.885 -75.008 6.028 0.00 0 L +ATOM 15862 C C . PRO L . 15 ? -60.884 -75.881 4.760 0.00 0 L +ATOM 15863 O O . PRO L . 15 ? -60.774 -77.109 4.841 0.00 0 L +ATOM 15864 C CB . PRO L . 15 ? -59.635 -75.268 6.891 0.00 0 L +ATOM 15865 C CG . PRO L . 15 ? -60.126 -75.855 8.172 0.00 0 L +ATOM 15866 C CD . PRO L . 15 ? -61.577 -75.510 8.325 0.00 0 L +ATOM 15867 N N . GLY L . 16 ? -61.017 -75.238 3.603 0.00 0 L +ATOM 15868 C CA . GLY L . 16 ? -61.170 -75.944 2.347 0.00 0 L +ATOM 15869 C C . GLY L . 16 ? -62.479 -75.616 1.652 0.00 0 L +ATOM 15870 O O . GLY L . 16 ? -62.540 -75.595 0.419 -3.35 0 L +ATOM 15871 N N . GLU L . 17 ? -63.532 -75.358 2.430 -1.09 0 L +ATOM 15872 C CA . GLU L . 17 ? -64.845 -75.015 1.853 0.00 0 L +ATOM 15873 C C . GLU L . 17 ? -64.869 -73.554 1.354 0.00 0 L +ATOM 15874 O O . GLU L . 17 ? -63.822 -72.901 1.287 0.00 0 L +ATOM 15875 C CB . GLU L . 17 ? -65.969 -75.300 2.860 0.00 0 L +ATOM 15876 C CG . GLU L . 17 ? -67.157 -76.063 2.273 0.00 0 L +ATOM 15877 C CD . GLU L . 17 ? -68.353 -76.170 3.223 0.00 0 L +ATOM 15878 O OE1 . GLU L . 17 ? -68.841 -75.119 3.707 -5.09 0 L +ATOM 15879 O OE2 . GLU L . 17 ? -68.826 -77.306 3.473 0.00 0 L +ATOM 15880 N N . SER L . 18 ? -66.042 -73.043 0.989 0.00 0 L +ATOM 15881 C CA . SER L . 18 ? -66.148 -71.649 0.524 0.00 0 L +ATOM 15882 C C . SER L . 18 ? -67.368 -70.907 1.079 0.00 0 L +ATOM 15883 O O . SER L . 18 ? -68.294 -71.536 1.581 -0.14 0 L +ATOM 15884 C CB . SER L . 18 ? -66.076 -71.557 -1.012 0.00 0 L +ATOM 15885 O OG . SER L . 18 ? -66.801 -72.588 -1.655 -3.62 0 L +ATOM 15886 N N . VAL L . 19 ? -67.350 -69.573 1.000 0.00 0 L +ATOM 15887 C CA . VAL L . 19 ? -68.400 -68.737 1.606 0.00 0 L +ATOM 15888 C C . VAL L . 19 ? -68.897 -67.619 0.709 0.00 0 L +ATOM 15889 O O . VAL L . 19 ? -68.126 -67.015 -0.047 0.00 0 L +ATOM 15890 C CB . VAL L . 19 ? -67.932 -67.991 2.883 0.00 0 L +ATOM 15891 C CG1 . VAL L . 19 ? -69.100 -67.851 3.858 0.00 0 L +ATOM 15892 C CG2 . VAL L . 19 ? -66.707 -68.632 3.536 0.00 0 L +ATOM 15893 N N . SER L . 20 ? -70.183 -67.316 0.838 -3.03 0 L +ATOM 15894 C CA . SER L . 20 ? -70.715 -66.059 0.337 0.00 0 L +ATOM 15895 C C . SER L . 20 ? -71.040 -65.148 1.525 0.00 0 L +ATOM 15896 O O . SER L . 20 ? -71.718 -65.571 2.455 -1.88 0 L +ATOM 15897 C CB . SER L . 20 ? -71.967 -66.299 -0.516 0.00 0 L +ATOM 15898 O OG . SER L . 20 ? -71.724 -67.250 -1.543 0.00 0 L +ATOM 15899 N N . ILE L . 21 ? -70.539 -63.916 1.492 0.00 0 L +ATOM 15900 C CA . ILE L . 21 ? -70.862 -62.882 2.482 0.00 0 L +ATOM 15901 C C . ILE L . 21 ? -71.656 -61.785 1.803 0.00 0 L +ATOM 15902 O O . ILE L . 21 ? -71.234 -61.276 0.773 0.00 0 L +ATOM 15903 C CB . ILE L . 21 ? -69.595 -62.241 3.070 0.00 0 L +ATOM 15904 C CG1 . ILE L . 21 ? -68.774 -63.281 3.836 0.00 0 L +ATOM 15905 C CG2 . ILE L . 21 ? -69.962 -61.071 3.966 0.00 0 L +ATOM 15906 C CD1 . ILE L . 21 ? -67.423 -62.784 4.291 0.00 0 L +ATOM 15907 N N . SER L . 22 ? -72.796 -61.408 2.368 -1.09 0 L +ATOM 15908 C CA . SER L . 22 ? -73.659 -60.428 1.705 0.00 0 L +ATOM 15909 C C . SER L . 22 ? -73.573 -59.051 2.347 0.00 0 L +ATOM 15910 O O . SER L . 22 ? -73.025 -58.897 3.440 0.00 0 L +ATOM 15911 C CB . SER L . 22 ? -75.106 -60.919 1.666 0.00 0 L +ATOM 15912 O OG . SER L . 22 ? -75.531 -61.277 2.965 -4.29 0 L +ATOM 15913 N N . CYS L . 23 ? -74.116 -58.063 1.637 0.00 0 L +ATOM 15914 C CA . CYS L . 23 ? -74.148 -56.663 2.049 0.00 0 L +ATOM 15915 C C . CYS L . 23 ? -75.257 -55.996 1.232 0.00 0 L +ATOM 15916 O O . CYS L . 23 ? -75.450 -56.316 0.054 0.00 0 L +ATOM 15917 C CB . CYS L . 23 ? -72.778 -55.977 1.833 0.00 0 L +ATOM 15918 S SG . CYS L . 23 ? -72.743 -54.172 2.064 0.00 0 L +ATOM 15919 N N . ARG L . 24 ? -76.006 -55.095 1.862 0.00 0 L +ATOM 15920 C CA . ARG L . 24 ? -77.136 -54.447 1.203 0.00 0 L +ATOM 15921 C C . ARG L . 24 ? -77.087 -52.943 1.402 0.00 0 L +ATOM 15922 O O . ARG L . 24 ? -76.577 -52.467 2.410 0.00 0 L +ATOM 15923 C CB . ARG L . 24 ? -78.464 -54.982 1.750 0.00 0 L +ATOM 15924 C CG . ARG L . 24 ? -78.840 -56.383 1.299 0.00 0 L +ATOM 15925 C CD . ARG L . 24 ? -80.169 -56.812 1.902 0.00 0 L +ATOM 15926 N NE . ARG L . 24 ? -80.355 -58.264 1.844 -3.28 0 L +ATOM 15927 C CZ . ARG L . 24 ? -81.340 -58.936 2.446 0.00 0 L +ATOM 15928 N NH1 . ARG L . 24 ? -82.258 -58.301 3.170 0.00 0 L +ATOM 15929 N NH2 . ARG L . 24 ? -81.409 -60.258 2.322 0.00 0 L +ATOM 15930 N N . SER L . 25 ? -77.623 -52.200 0.439 0.00 0 L +ATOM 15931 C CA . SER L . 25 ? -77.788 -50.761 0.586 0.00 0 L +ATOM 15932 C C . SER L . 25 ? -79.227 -50.363 0.289 0.00 0 L +ATOM 15933 O O . SER L . 25 ? -79.956 -51.123 -0.340 0.00 0 L +ATOM 15934 C CB . SER L . 25 ? -76.830 -50.014 -0.336 0.00 0 L +ATOM 15935 O OG . SER L . 25 ? -77.161 -50.236 -1.688 0.00 0 L +ATOM 15936 N N . ASN L . 26 ? -79.635 -49.181 0.748 0.00 0 L +ATOM 15937 C CA . ASN L . 26 ? -80.980 -48.657 0.461 0.00 0 L +ATOM 15938 C C . ASN L . 26 ? -81.053 -47.780 -0.795 0.00 0 L +ATOM 15939 O O . ASN L . 26 ? -82.088 -47.727 -1.447 0.00 0 L +ATOM 15940 C CB . ASN L . 26 ? -81.589 -47.939 1.674 0.00 0 L +ATOM 15941 C CG . ASN L . 26 ? -80.614 -46.997 2.358 0.00 0 L +ATOM 15942 O OD1 . ASN L . 26 ? -79.442 -47.327 2.554 0.00 0 L +ATOM 15943 N ND2 . ASN L . 26 ? -81.102 -45.824 2.748 -1.51 0 L +ATOM 15944 N N . LYS L . 27 ? -79.964 -47.082 -1.113 0.00 0 L +ATOM 15945 C CA . LYS L . 27 ? -79.808 -46.450 -2.421 0.00 0 L +ATOM 15946 C C . LYS L . 27 ? -79.094 -47.421 -3.349 0.00 0 L +ATOM 15947 O O . LYS L . 27 ? -78.510 -48.410 -2.891 0.00 0 L +ATOM 15948 C CB . LYS L . 27 ? -78.991 -45.164 -2.315 0.00 0 L +ATOM 15949 C CG . LYS L . 27 ? -79.827 -43.907 -2.176 0.00 0 L +ATOM 15950 C CD . LYS L . 27 ? -79.187 -42.742 -2.914 0.00 0 L +ATOM 15951 C CE . LYS L . 27 ? -80.266 -41.827 -3.470 0.00 0 L +ATOM 15952 N NZ . LYS L . 27 ? -79.808 -41.070 -4.669 0.00 0 L +ATOM 15953 N N . SER L . 28 ? -79.141 -47.143 -4.649 -4.37 0 L +ATOM 15954 C CA . SER L . 28 ? -78.341 -47.891 -5.616 0.00 0 L +ATOM 15955 C C . SER L . 28 ? -76.928 -47.310 -5.676 0.00 0 L +ATOM 15956 O O . SER L . 28 ? -76.739 -46.088 -5.633 -2.14 0 L +ATOM 15957 C CB . SER L . 28 ? -78.984 -47.869 -7.006 0.00 0 L +ATOM 15958 O OG . SER L . 28 ? -78.357 -48.809 -7.867 0.00 0 L +ATOM 15959 N N . LEU L . 29 ? -75.934 -48.183 -5.777 0.00 0 L +ATOM 15960 C CA . LEU L . 29 ? -74.566 -47.710 -5.822 0.00 0 L +ATOM 15961 C C . LEU L . 29 ? -74.054 -47.558 -7.259 0.00 0 L +ATOM 15962 O O . LEU L . 29 ? -72.919 -47.120 -7.480 0.00 0 L +ATOM 15963 C CB . LEU L . 29 ? -73.660 -48.588 -4.944 0.00 0 L +ATOM 15964 C CG . LEU L . 29 ? -74.029 -48.678 -3.447 0.00 0 L +ATOM 15965 C CD1 . LEU L . 29 ? -72.964 -49.417 -2.663 0.00 0 L +ATOM 15966 C CD2 . LEU L . 29 ? -74.268 -47.315 -2.815 0.00 0 L +ATOM 15967 N N . LEU L . 30 ? -74.914 -47.885 -8.225 0.00 0 L +ATOM 15968 C CA . LEU L . 30 ? -74.604 -47.743 -9.651 0.00 0 L +ATOM 15969 C C . LEU L . 30 ? -74.627 -46.286 -10.087 0.00 0 L +ATOM 15970 O O . LEU L . 30 ? -75.682 -45.670 -10.122 0.00 0 L +ATOM 15971 C CB . LEU L . 30 ? -75.600 -48.554 -10.485 0.00 0 L +ATOM 15972 C CG . LEU L . 30 ? -75.456 -48.703 -12.006 0.00 0 L +ATOM 15973 C CD1 . LEU L . 30 ? -75.709 -50.148 -12.401 0.00 0 L +ATOM 15974 C CD2 . LEU L . 30 ? -76.420 -47.782 -12.742 0.00 0 L +ATOM 15975 N N . HIS L . 31 ? -73.461 -45.744 -10.414 0.00 0 L +ATOM 15976 C CA . HIS L . 31 ? -73.343 -44.395 -10.959 0.00 0 L +ATOM 15977 C C . HIS L . 31 ? -73.669 -44.444 -12.415 0.00 0 L +ATOM 15978 O O . HIS L . 31 ? -73.358 -45.429 -13.098 0.00 0 L +ATOM 15979 C CB . HIS L . 31 ? -71.913 -43.895 -10.795 0.00 0 L +ATOM 15980 C CG . HIS L . 31 ? -71.740 -42.416 -11.033 0.00 0 L +ATOM 15981 N ND1 . HIS L . 31 ? -71.255 -41.588 -10.090 0.00 0 L +ATOM 15982 C CD2 . HIS L . 31 ? -71.986 -41.629 -12.160 0.00 0 L +ATOM 15983 C CE1 . HIS L . 31 ? -71.201 -40.332 -10.579 0.00 0 L +ATOM 15984 N NE2 . HIS L . 31 ? -71.652 -40.361 -11.846 -3.70 0 L +ATOM 15985 N N . SER L . 32 ? -74.284 -43.373 -12.911 -0.84 0 L +ATOM 15986 C CA . SER L . 32 ? -74.570 -43.225 -14.339 0.00 0 L +ATOM 15987 C C . SER L . 32 ? -73.374 -43.618 -15.212 0.00 0 L +ATOM 15988 O O . SER L . 32 ? -73.543 -44.006 -16.372 0.00 0 L +ATOM 15989 C CB . SER L . 32 ? -75.011 -41.786 -14.660 0.00 0 L +ATOM 15990 O OG . SER L . 32 ? -73.931 -40.862 -14.576 -2.55 0 L +ATOM 15991 N N . ASN L . 33 ? -72.169 -43.518 -14.652 0.00 0 L +ATOM 15992 C CA . ASN L . 33 ? -70.959 -43.807 -15.411 0.00 0 L +ATOM 15993 C C . ASN L . 33 ? -70.713 -45.307 -15.584 0.00 0 L +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L +ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L +ATOM 15996 C CG . ASN L . 33 ? -69.207 -43.661 -13.545 0.00 0 L +ATOM 15997 O OD1 . ASN L . 33 ? -69.378 -44.851 -13.270 0.00 0 L +ATOM 15998 N ND2 . ASN L . 33 ? -68.546 -42.836 -12.747 -3.28 0 L +ATOM 15999 N N . GLY L . 34 ? -71.653 -46.115 -15.112 0.00 0 L +ATOM 16000 C CA . GLY L . 34 ? -71.576 -47.556 -15.289 0.00 0 L +ATOM 16001 C C . GLY L . 34 ? -70.803 -48.307 -14.222 0.00 0 L +ATOM 16002 O O . GLY L . 34 ? -70.862 -49.535 -14.183 0.00 0 L +ATOM 16003 N N . ASN L . 35 ? -70.068 -47.585 -13.368 0.00 0 L +ATOM 16004 C CA . ASN L . 35 ? -69.427 -48.194 -12.198 0.00 0 L +ATOM 16005 C C . ASN L . 35 ? -70.349 -48.248 -10.983 0.00 0 L +ATOM 16006 O O . ASN L . 35 ? -71.218 -47.388 -10.812 0.00 0 L +ATOM 16007 C CB . ASN L . 35 ? -68.171 -47.437 -11.795 0.00 0 L +ATOM 16008 C CG . ASN L . 35 ? -67.119 -47.438 -12.866 0.00 0 L +ATOM 16009 O OD1 . ASN L . 35 ? -66.231 -48.287 -12.874 0.00 0 L +ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L +ATOM 16011 N N . THR L . 36 ? -70.129 -49.250 -10.133 -2.19 0 L +ATOM 16012 C CA . THR L . 36 ? -70.889 -49.418 -8.896 0.00 0 L +ATOM 16013 C C . THR L . 36 ? -69.948 -49.312 -7.696 0.00 0 L +ATOM 16014 O O . THR L . 36 ? -69.172 -50.235 -7.442 0.00 0 L +ATOM 16015 C CB . THR L . 36 ? -71.593 -50.786 -8.878 0.00 0 L +ATOM 16016 O OG1 . THR L . 36 ? -72.299 -50.975 -10.112 -3.21 0 L +ATOM 16017 C CG2 . THR L . 36 ? -72.560 -50.890 -7.701 0.00 0 L +ATOM 16018 N N . TYR L . 37 ? -70.036 -48.205 -6.953 0.00 0 L +ATOM 16019 C CA . TYR L . 37 ? -69.024 -47.859 -5.936 0.00 0 L +ATOM 16020 C C . TYR L . 37 ? -69.202 -48.544 -4.558 0.00 0 L +ATOM 16021 O O . TYR L . 37 ? -69.406 -47.902 -3.513 0.00 0 L +ATOM 16022 C CB . TYR L . 37 ? -68.851 -46.334 -5.812 0.00 0 L +ATOM 16023 C CG . TYR L . 37 ? -68.392 -45.677 -7.096 0.00 0 L +ATOM 16024 C CD1 . TYR L . 37 ? -67.034 -45.502 -7.356 0.00 0 L +ATOM 16025 C CD2 . TYR L . 37 ? -69.313 -45.244 -8.064 0.00 0 L +ATOM 16026 C CE1 . TYR L . 37 ? -66.598 -44.920 -8.532 0.00 0 L +ATOM 16027 C CE2 . TYR L . 37 ? -68.882 -44.660 -9.244 0.00 0 L +ATOM 16028 C CZ . TYR L . 37 ? -67.520 -44.503 -9.472 0.00 0 L +ATOM 16029 O OH . TYR L . 37 ? -67.057 -43.917 -10.638 0.00 0 L +ATOM 16030 N N . LEU L . 38 ? -69.087 -49.864 -4.578 0.00 0 L +ATOM 16031 C CA . LEU L . 38 ? -69.041 -50.638 -3.371 0.00 0 L +ATOM 16032 C C . LEU L . 38 ? -67.629 -51.168 -3.201 0.00 0 L +ATOM 16033 O O . LEU L . 38 ? -67.041 -51.646 -4.165 0.00 0 L +ATOM 16034 C CB . LEU L . 38 ? -70.019 -51.806 -3.473 0.00 0 L +ATOM 16035 C CG . LEU L . 38 ? -69.952 -52.729 -2.267 0.00 0 L +ATOM 16036 C CD1 . LEU L . 38 ? -70.977 -52.326 -1.228 0.00 0 L +ATOM 16037 C CD2 . LEU L . 38 ? -70.176 -54.147 -2.731 0.00 0 L +ATOM 16038 N N . TYR L . 39 ? -67.090 -51.095 -1.985 0.00 0 L +ATOM 16039 C CA . TYR L . 39 ? -65.758 -51.629 -1.703 0.00 0 L +ATOM 16040 C C . TYR L . 39 ? -65.852 -52.735 -0.660 0.00 0 L +ATOM 16041 O O . TYR L . 39 ? -66.819 -52.785 0.101 0.00 0 L +ATOM 16042 C CB . TYR L . 39 ? -64.796 -50.524 -1.238 0.00 0 L +ATOM 16043 C CG . TYR L . 39 ? -64.310 -49.579 -2.327 0.00 0 L +ATOM 16044 C CD1 . TYR L . 39 ? -62.960 -49.503 -2.678 0.00 0 L +ATOM 16045 C CD2 . TYR L . 39 ? -65.193 -48.740 -2.984 0.00 0 L +ATOM 16046 C CE1 . TYR L . 39 ? -62.518 -48.626 -3.669 0.00 0 L +ATOM 16047 C CE2 . TYR L . 39 ? -64.766 -47.862 -3.970 0.00 0 L +ATOM 16048 C CZ . TYR L . 39 ? -63.433 -47.804 -4.320 0.00 0 L +ATOM 16049 O OH . TYR L . 39 ? -63.060 -46.899 -5.305 0.00 0 L +ATOM 16050 N N . TRP L . 40 ? -64.861 -53.620 -0.629 0.00 0 L +ATOM 16051 C CA . TRP L . 40 ? -64.779 -54.621 0.417 0.00 0 L +ATOM 16052 C C . TRP L . 40 ? -63.459 -54.518 1.088 0.00 0 L +ATOM 16053 O O . TRP L . 40 ? -62.439 -54.317 0.416 0.00 0 L +ATOM 16054 C CB . TRP L . 40 ? -64.931 -56.022 -0.141 0.00 0 L +ATOM 16055 C CG . TRP L . 40 ? -66.347 -56.395 -0.459 0.00 0 L +ATOM 16056 C CD1 . TRP L . 40 ? -67.013 -56.261 -1.680 0.00 0 L +ATOM 16057 C CD2 . TRP L . 40 ? -67.327 -56.974 0.448 0.00 0 L +ATOM 16058 N NE1 . TRP L . 40 ? -68.306 -56.706 -1.589 0.00 0 L +ATOM 16059 C CE2 . TRP L . 40 ? -68.564 -57.146 -0.337 0.00 0 L +ATOM 16060 C CE3 . TRP L . 40 ? -67.316 -57.345 1.784 0.00 0 L +ATOM 16061 C CZ2 . TRP L . 40 ? -69.718 -57.677 0.217 0.00 0 L +ATOM 16062 C CZ3 . TRP L . 40 ? -68.485 -57.880 2.333 0.00 0 L +ATOM 16063 C CH2 . TRP L . 40 ? -69.657 -58.042 1.565 0.00 0 L +ATOM 16064 N N . PHE L . 41 ? -63.470 -54.655 2.419 0.00 0 L +ATOM 16065 C CA . PHE L . 41 ? -62.248 -54.649 3.218 0.00 0 L +ATOM 16066 C C . PHE L . 41 ? -62.268 -55.816 4.189 0.00 0 L +ATOM 16067 O O . PHE L . 41 ? -63.342 -56.254 4.590 0.00 0 L +ATOM 16068 C CB . PHE L . 41 ? -62.122 -53.349 4.013 0.00 0 L +ATOM 16069 C CG . PHE L . 41 ? -62.102 -52.118 3.171 0.00 0 L +ATOM 16070 C CD1 . PHE L . 41 ? -60.900 -51.571 2.759 0.00 0 L +ATOM 16071 C CD2 . PHE L . 41 ? -63.280 -51.495 2.803 0.00 0 L +ATOM 16072 C CE1 . PHE L . 41 ? -60.871 -50.425 1.974 0.00 0 L +ATOM 16073 C CE2 . PHE L . 41 ? -63.261 -50.352 2.016 0.00 0 L +ATOM 16074 C CZ . PHE L . 41 ? -62.052 -49.814 1.601 0.00 0 L +ATOM 16075 N N . LEU L . 42 ? -61.086 -56.302 4.566 0.00 0 L +ATOM 16076 C CA . LEU L . 42 ? -60.941 -57.321 5.606 0.00 0 L +ATOM 16077 C C . LEU L . 42 ? -59.978 -56.872 6.700 0.00 0 L +ATOM 16078 O O . LEU L . 42 ? -58.883 -56.386 6.414 0.00 0 L +ATOM 16079 C CB . LEU L . 42 ? -60.423 -58.630 5.008 0.00 0 L +ATOM 16080 C CG . LEU L . 42 ? -59.571 -59.548 5.907 0.00 0 L +ATOM 16081 C CD1 . LEU L . 42 ? -60.432 -60.472 6.750 0.00 0 L +ATOM 16082 C CD2 . LEU L . 42 ? -58.578 -60.345 5.081 0.00 0 L +ATOM 16083 N N . GLN L . 43 ? -60.366 -57.073 7.955 0.00 0 L +ATOM 16084 C CA . GLN L . 43 ? -59.501 -56.700 9.071 0.00 0 L +ATOM 16085 C C . GLN L . 43 ? -59.111 -57.915 9.870 0.00 0 L +ATOM 16086 O O . GLN L . 43 ? -59.950 -58.560 10.480 -1.07 0 L +ATOM 16087 C CB . GLN L . 43 ? -60.191 -55.686 9.975 0.00 0 L +ATOM 16088 C CG . GLN L . 43 ? -59.275 -55.089 11.028 0.00 0 L +ATOM 16089 C CD . GLN L . 43 ? -59.940 -53.975 11.810 0.00 0 L +ATOM 16090 O OE1 . GLN L . 43 ? -61.165 -53.972 11.991 0.00 0 L +ATOM 16091 N NE2 . GLN L . 43 ? -59.138 -53.011 12.269 0.00 0 L +ATOM 16092 N N . ARG L . 44 ? -57.835 -58.245 9.860 0.00 0 L +ATOM 16093 C CA . ARG L . 44 ? -57.393 -59.380 10.637 0.00 0 L +ATOM 16094 C C . ARG L . 44 ? -57.236 -58.937 12.099 0.00 0 L +ATOM 16095 O O . ARG L . 44 ? -56.983 -57.757 12.357 0.00 0 L +ATOM 16096 C CB . ARG L . 44 ? -56.101 -59.955 10.049 0.00 0 L +ATOM 16097 C CG . ARG L . 44 ? -56.258 -60.465 8.620 0.00 0 L +ATOM 16098 C CD . ARG L . 44 ? -55.019 -61.210 8.142 0.00 0 L +ATOM 16099 N NE . ARG L . 44 ? -55.229 -61.813 6.830 -3.28 0 L +ATOM 16100 C CZ . ARG L . 44 ? -54.942 -61.227 5.667 0.00 0 L +ATOM 16101 N NH1 . ARG L . 44 ? -54.409 -60.007 5.641 -0.84 0 L +ATOM 16102 N NH2 . ARG L . 44 ? -55.184 -61.861 4.523 0.00 0 L +ATOM 16103 N N . PRO L . 45 ? -57.417 -59.867 13.063 0.00 0 L +ATOM 16104 C CA . PRO L . 45 ? -57.215 -59.503 14.466 0.00 0 L +ATOM 16105 C C . PRO L . 45 ? -55.887 -58.772 14.675 0.00 0 L +ATOM 16106 O O . PRO L . 45 ? -54.838 -59.291 14.282 -1.62 0 L +ATOM 16107 C CB . PRO L . 45 ? -57.199 -60.859 15.171 0.00 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16109 C CD . PRO L . 45 ? -57.864 -61.270 12.930 0.00 0 L +ATOM 16110 N N . GLY L . 46 ? -55.959 -57.564 15.245 -3.03 0 L +ATOM 16111 C CA . GLY L . 46 ? -54.778 -56.762 15.587 0.00 0 L +ATOM 16112 C C . GLY L . 46 ? -54.171 -55.907 14.482 0.00 0 L +ATOM 16113 O O . GLY L . 46 ? -53.167 -55.227 14.702 0.00 0 L +ATOM 16114 N N . GLN L . 47 ? -54.779 -55.935 13.297 0.00 0 L +ATOM 16115 C CA . GLN L . 47 ? -54.249 -55.243 12.124 0.00 0 L +ATOM 16116 C C . GLN L . 47 ? -55.224 -54.193 11.632 0.00 0 L +ATOM 16117 O O . GLN L . 47 ? -56.397 -54.236 11.969 0.00 0 L +ATOM 16118 C CB . GLN L . 47 ? -53.985 -56.244 11.002 0.00 0 L +ATOM 16119 C CG . GLN L . 47 ? -52.788 -57.142 11.244 0.00 0 L +ATOM 16120 C CD . GLN L . 47 ? -52.504 -58.068 10.079 0.00 0 L +ATOM 16121 O OE1 . GLN L . 47 ? -53.203 -58.050 9.065 0.00 0 L +ATOM 16122 N NE2 . GLN L . 47 ? -51.467 -58.882 10.216 0.00 0 L +ATOM 16123 N N . SER L . 48 ? -54.741 -53.249 10.830 -1.09 0 L +ATOM 16124 C CA . SER L . 48 ? -55.626 -52.266 10.213 0.00 0 L +ATOM 16125 C C . SER L . 48 ? -56.316 -52.914 9.013 0.00 0 L +ATOM 16126 O O . SER L . 48 ? -55.800 -53.884 8.467 -1.07 0 L +ATOM 16127 C CB . SER L . 48 ? -54.829 -51.062 9.750 0.00 0 L +ATOM 16128 O OG . SER L . 48 ? -54.323 -51.304 8.455 -6.43 0 L +ATOM 16129 N N . PRO L . 49 ? -57.483 -52.389 8.598 0.00 0 L +ATOM 16130 C CA . PRO L . 49 ? -58.179 -52.899 7.415 0.00 0 L +ATOM 16131 C C . PRO L . 49 ? -57.295 -53.051 6.176 0.00 0 L +ATOM 16132 O O . PRO L . 49 ? -56.267 -52.382 6.075 -2.14 0 L +ATOM 16133 C CB . PRO L . 49 ? -59.242 -51.825 7.169 0.00 0 L +ATOM 16134 C CG . PRO L . 49 ? -59.604 -51.384 8.543 0.00 0 L +ATOM 16135 C CD . PRO L . 49 ? -58.296 -51.377 9.300 0.00 0 L +ATOM 16136 N N . ARG L . 50 ? -57.699 -53.938 5.264 0.00 0 L +ATOM 16137 C CA . ARG L . 50 ? -57.080 -54.079 3.937 0.00 0 L +ATOM 16138 C C . ARG L . 50 ? -58.110 -54.000 2.821 0.00 0 L +ATOM 16139 O O . ARG L . 50 ? -59.238 -54.478 2.969 0.00 0 L +ATOM 16140 C CB . ARG L . 50 ? -56.325 -55.392 3.822 0.00 0 L +ATOM 16141 C CG . ARG L . 50 ? -55.018 -55.386 4.590 0.00 0 L +ATOM 16142 C CD . ARG L . 50 ? -54.063 -56.482 4.132 0.00 0 L +ATOM 16143 N NE . ARG L . 50 ? -53.290 -56.986 5.268 -1.09 0 L +ATOM 16144 C CZ . ARG L . 50 ? -52.128 -56.487 5.683 0.00 0 L +ATOM 16145 N NH1 . ARG L . 50 ? -51.557 -55.469 5.049 0.00 0 L +ATOM 16146 N NH2 . ARG L . 50 ? -51.528 -57.025 6.735 0.00 0 L +ATOM 16147 N N . LEU L . 51 ? -57.730 -53.402 1.695 -1.09 0 L +ATOM 16148 C CA . LEU L . 51 ? -58.622 -53.378 0.530 0.00 0 L +ATOM 16149 C C . LEU L . 51 ? -58.688 -54.760 -0.105 0.00 0 L +ATOM 16150 O O . LEU L . 51 ? -57.658 -55.393 -0.359 -2.14 0 L +ATOM 16151 C CB . LEU L . 51 ? -58.165 -52.339 -0.494 0.00 0 L +ATOM 16152 C CG . LEU L . 51 ? -59.012 -52.157 -1.750 0.00 0 L +ATOM 16153 C CD1 . LEU L . 51 ? -60.437 -51.770 -1.399 0.00 0 L +ATOM 16154 C CD2 . LEU L . 51 ? -58.387 -51.126 -2.681 0.00 0 L +ATOM 16155 N N . LEU L . 52 ? -59.901 -55.243 -0.328 0.00 0 L +ATOM 16156 C CA . LEU L . 52 ? -60.079 -56.497 -1.044 0.00 0 L +ATOM 16157 C C . LEU L . 52 ? -60.620 -56.250 -2.435 0.00 0 L +ATOM 16158 O O . LEU L . 52 ? -59.973 -56.584 -3.422 0.00 0 L +ATOM 16159 C CB . LEU L . 52 ? -61.007 -57.453 -0.289 0.00 0 L +ATOM 16160 C CG . LEU L . 52 ? -60.378 -58.241 0.863 0.00 0 L +ATOM 16161 C CD1 . LEU L . 52 ? -61.360 -59.287 1.355 0.00 0 L +ATOM 16162 C CD2 . LEU L . 52 ? -59.070 -58.892 0.453 0.00 0 L +ATOM 16163 N N . ILE L . 53 ? -61.815 -55.676 -2.499 0.00 0 L +ATOM 16164 C CA . ILE L . 53 ? -62.544 -55.525 -3.748 0.00 0 L +ATOM 16165 C C . ILE L . 53 ? -62.836 -54.057 -3.973 0.00 0 L +ATOM 16166 O O . ILE L . 53 ? -63.281 -53.374 -3.060 0.00 0 L +ATOM 16167 C CB . ILE L . 53 ? -63.857 -56.352 -3.740 0.00 0 L +ATOM 16168 C CG1 . ILE L . 53 ? -63.615 -57.787 -4.209 0.00 0 L +ATOM 16169 C CG2 . ILE L . 53 ? -64.871 -55.768 -4.699 0.00 0 L +ATOM 16170 C CD1 . ILE L . 53 ? -62.630 -58.571 -3.378 0.00 0 L +ATOM 16171 N N . PHE L . 54 ? -62.566 -53.568 -5.181 0.00 0 L +ATOM 16172 C CA . PHE L . 54 ? -62.878 -52.179 -5.506 0.00 0 L +ATOM 16173 C C . PHE L . 54 ? -63.891 -52.036 -6.629 0.00 0 L +ATOM 16174 O O . PHE L . 54 ? -63.898 -52.820 -7.585 0.00 0 L +ATOM 16175 C CB . PHE L . 54 ? -61.615 -51.359 -5.759 0.00 0 L +ATOM 16176 C CG . PHE L . 54 ? -60.921 -51.662 -7.046 0.00 0 L +ATOM 16177 C CD1 . PHE L . 54 ? -61.140 -50.868 -8.167 0.00 0 L +ATOM 16178 C CD2 . PHE L . 54 ? -59.996 -52.701 -7.128 0.00 0 L +ATOM 16179 C CE1 . PHE L . 54 ? -60.469 -51.116 -9.351 0.00 0 L +ATOM 16180 C CE2 . PHE L . 54 ? -59.326 -52.960 -8.317 0.00 0 L +ATOM 16181 C CZ . PHE L . 54 ? -59.567 -52.163 -9.427 0.00 0 L +ATOM 16182 N N . ARG L . 55 ? -64.752 -51.029 -6.488 0.00 0 L +ATOM 16183 C CA . ARG L . 55 ? -65.895 -50.813 -7.385 0.00 0 L +ATOM 16184 C C . ARG L . 55 ? -66.647 -52.121 -7.701 0.00 0 L +ATOM 16185 O O . ARG L . 55 ? -66.753 -52.524 -8.855 -1.48 0 L +ATOM 16186 C CB . ARG L . 55 ? -65.467 -50.069 -8.659 0.00 0 L +ATOM 16187 C CG . ARG L . 55 ? -64.779 -48.730 -8.411 0.00 0 L +ATOM 16188 C CD . ARG L . 55 ? -64.661 -47.866 -9.666 0.00 0 L +ATOM 16189 N NE . ARG L . 55 ? -63.924 -48.531 -10.744 0.00 0 L +ATOM 16190 C CZ . ARG L . 55 ? -62.600 -48.520 -10.889 0.00 0 L +ATOM 16191 N NH1 . ARG L . 55 ? -61.820 -47.871 -10.038 0.00 0 L +ATOM 16192 N NH2 . ARG L . 55 ? -62.053 -49.165 -11.900 0.00 0 L +ATOM 16193 N N . MET L . 56 ? -67.139 -52.777 -6.650 0.00 0 L +ATOM 16194 C CA . MET L . 56 ? -67.989 -53.985 -6.725 0.00 0 L +ATOM 16195 C C . MET L . 56 ? -67.317 -55.309 -7.097 0.00 0 L +ATOM 16196 O O . MET L . 56 ? -67.423 -56.276 -6.333 0.00 0 L +ATOM 16197 C CB . MET L . 56 ? -69.237 -53.769 -7.588 0.00 0 L +ATOM 16198 C CG . MET L . 56 ? -70.167 -54.975 -7.619 0.00 0 L +ATOM 16199 S SD . MET L . 56 ? -71.800 -54.648 -8.327 0.00 0 L +ATOM 16200 C CE . MET L . 56 ? -71.447 -54.423 -10.070 0.00 0 L +ATOM 16201 N N . SER L . 57 ? -66.649 -55.363 -8.252 0.00 0 L +ATOM 16202 C CA . SER L . 57 ? -66.179 -56.645 -8.803 0.00 0 L +ATOM 16203 C C . SER L . 57 ? -64.656 -56.796 -8.969 0.00 0 L +ATOM 16204 O O . SER L . 57 ? -64.152 -57.912 -9.143 -1.88 0 L +ATOM 16205 C CB . SER L . 57 ? -66.880 -56.935 -10.130 0.00 0 L +ATOM 16206 O OG . SER L . 57 ? -66.118 -56.443 -11.218 -1.21 0 L +ATOM 16207 N N . ASN L . 58 ? -63.935 -55.681 -8.897 0.00 0 L +ATOM 16208 C CA . ASN L . 58 ? -62.497 -55.661 -9.158 0.00 0 L +ATOM 16209 C C . ASN L . 58 ? -61.623 -55.955 -7.923 0.00 0 L +ATOM 16210 O O . ASN L . 58 ? -62.006 -55.651 -6.782 0.00 0 L +ATOM 16211 C CB . ASN L . 58 ? -62.142 -54.340 -9.827 0.00 0 L +ATOM 16212 C CG . ASN L . 58 ? -63.059 -54.036 -11.002 0.00 0 L +ATOM 16213 O OD1 . ASN L . 58 ? -63.074 -54.772 -11.992 -2.14 0 L +ATOM 16214 N ND2 . ASN L . 58 ? -63.848 -52.973 -10.892 -6.56 0 L +ATOM 16215 N N . LEU L . 59 ? -60.456 -56.558 -8.161 0.00 0 L +ATOM 16216 C CA . LEU L . 59 ? -59.570 -57.019 -7.089 0.00 0 L +ATOM 16217 C C . LEU L . 59 ? -58.356 -56.128 -6.790 0.00 0 L +ATOM 16218 O O . LEU L . 59 ? -57.669 -55.643 -7.697 0.00 0 L +ATOM 16219 C CB . LEU L . 59 ? -59.076 -58.423 -7.398 0.00 0 L +ATOM 16220 C CG . LEU L . 59 ? -59.857 -59.578 -6.803 0.00 0 L +ATOM 16221 C CD1 . LEU L . 59 ? -60.945 -60.010 -7.766 0.00 0 L +ATOM 16222 C CD2 . LEU L . 59 ? -58.900 -60.725 -6.509 0.00 0 L +ATOM 16223 N N . ALA L . 60 ? -58.083 -55.941 -5.505 0.00 0 L +ATOM 16224 C CA . ALA L . 60 ? -56.947 -55.145 -5.068 0.00 0 L +ATOM 16225 C C . ALA L . 60 ? -55.669 -55.965 -5.182 0.00 0 L +ATOM 16226 O O . ALA L . 60 ? -55.730 -57.188 -5.292 -1.07 0 L +ATOM 16227 C CB . ALA L . 60 ? -57.157 -54.666 -3.644 0.00 0 L +ATOM 16228 N N . SER L . 61 ? -54.522 -55.290 -5.150 -1.09 0 L +ATOM 16229 C CA . SER L . 61 ? -53.232 -55.944 -5.325 0.00 0 L +ATOM 16230 C C . SER L . 61 ? -52.935 -56.919 -4.212 0.00 0 L +ATOM 16231 O O . SER L . 61 ? -53.300 -56.689 -3.056 0.00 0 L +ATOM 16232 C CB . SER L . 61 ? -52.115 -54.916 -5.390 0.00 0 L +ATOM 16233 O OG . SER L . 61 ? -52.462 -53.886 -6.288 -0.81 0 L +ATOM 16234 N N . GLY L . 62 ? -52.269 -58.010 -4.576 -0.42 0 L +ATOM 16235 C CA . GLY L . 62 ? -51.835 -59.015 -3.622 0.00 0 L +ATOM 16236 C C . GLY L . 62 ? -52.943 -59.947 -3.198 0.00 0 L +ATOM 16237 O O . GLY L . 62 ? -52.693 -60.921 -2.501 0.00 0 L +ATOM 16238 N N . VAL L . 63 ? -54.168 -59.666 -3.626 0.00 0 L +ATOM 16239 C CA . VAL L . 63 ? -55.320 -60.432 -3.172 0.00 0 L +ATOM 16240 C C . VAL L . 63 ? -55.556 -61.666 -4.052 0.00 0 L +ATOM 16241 O O . VAL L . 63 ? -55.805 -61.539 -5.255 -2.95 0 L +ATOM 16242 C CB . VAL L . 63 ? -56.578 -59.545 -3.100 0.00 0 L +ATOM 16243 C CG1 . VAL L . 63 ? -57.800 -60.349 -2.686 0.00 0 L +ATOM 16244 C CG2 . VAL L . 63 ? -56.342 -58.388 -2.146 0.00 0 L +ATOM 16245 N N . PRO L . 64 ? -55.486 -62.866 -3.446 0.00 0 L +ATOM 16246 C CA . PRO L . 64 ? -55.640 -64.139 -4.148 0.00 0 L +ATOM 16247 C C . PRO L . 64 ? -56.910 -64.181 -4.975 0.00 0 L +ATOM 16248 O O . PRO L . 64 ? -57.894 -63.542 -4.619 0.00 0 L +ATOM 16249 C CB . PRO L . 64 ? -55.762 -65.154 -3.012 0.00 0 L +ATOM 16250 C CG . PRO L . 64 ? -55.122 -64.511 -1.832 0.00 0 L +ATOM 16251 C CD . PRO L . 64 ? -55.355 -63.047 -1.988 0.00 0 L +ATOM 16252 N N . ASP L . 65 ? -56.884 -64.956 -6.054 -3.03 0 L +ATOM 16253 C CA . ASP L . 65 ? -58.006 -65.069 -6.994 0.00 0 L +ATOM 16254 C C . ASP L . 65 ? -59.276 -65.729 -6.409 0.00 0 L +ATOM 16255 O O . ASP L . 65 ? -60.340 -65.701 -7.032 -1.21 0 L +ATOM 16256 C CB . ASP L . 65 ? -57.543 -65.817 -8.251 0.00 0 L +ATOM 16257 C CG . ASP L . 65 ? -58.451 -65.570 -9.449 0.00 0 L +ATOM 16258 O OD1 . ASP L . 65 ? -58.995 -64.444 -9.569 -4.43 0 L +ATOM 16259 O OD2 . ASP L . 65 ? -58.620 -66.502 -10.271 0.00 0 L +ATOM 16260 N N . ARG L . 66 ? -59.153 -66.313 -5.215 -1.09 0 L +ATOM 16261 C CA . ARG L . 66 ? -60.271 -66.932 -4.483 0.00 0 L +ATOM 16262 C C . ARG L . 66 ? -61.414 -65.959 -4.137 0.00 0 L +ATOM 16263 O O . ARG L . 66 ? -62.589 -66.361 -4.024 -1.07 0 L +ATOM 16264 C CB . ARG L . 66 ? -59.746 -67.561 -3.196 0.00 0 L +ATOM 16265 C CG . ARG L . 66 ? -58.604 -68.527 -3.430 0.00 0 L +ATOM 16266 C CD . ARG L . 66 ? -58.174 -69.218 -2.154 0.00 0 L +ATOM 16267 N NE . ARG L . 66 ? -57.173 -68.451 -1.423 0.00 0 L +ATOM 16268 C CZ . ARG L . 66 ? -57.411 -67.790 -0.293 0.00 0 L +ATOM 16269 N NH1 . ARG L . 66 ? -58.624 -67.796 0.245 0.00 0 L +ATOM 16270 N NH2 . ARG L . 66 ? -56.431 -67.132 0.308 -1.09 0 L +ATOM 16271 N N . PHE L . 67 ? -61.056 -64.687 -3.966 0.00 0 L +ATOM 16272 C CA . PHE L . 67 ? -62.011 -63.637 -3.652 0.00 0 L +ATOM 16273 C C . PHE L . 67 ? -62.659 -63.100 -4.918 0.00 0 L +ATOM 16274 O O . PHE L . 67 ? -61.978 -62.879 -5.920 0.00 0 L +ATOM 16275 C CB . PHE L . 67 ? -61.315 -62.502 -2.901 0.00 0 L +ATOM 16276 C CG . PHE L . 67 ? -60.756 -62.911 -1.571 0.00 0 L +ATOM 16277 C CD1 . PHE L . 67 ? -61.421 -62.582 -0.398 0.00 0 L +ATOM 16278 C CD2 . PHE L . 67 ? -59.567 -63.632 -1.488 0.00 0 L +ATOM 16279 C CE1 . PHE L . 67 ? -60.913 -62.955 0.835 0.00 0 L +ATOM 16280 C CE2 . PHE L . 67 ? -59.052 -64.009 -0.259 0.00 0 L +ATOM 16281 C CZ . PHE L . 67 ? -59.725 -63.670 0.907 0.00 0 L +ATOM 16282 N N . SER L . 68 ? -63.970 -62.884 -4.875 0.00 0 L +ATOM 16283 C CA . SER L . 68 ? -64.675 -62.257 -5.990 0.00 0 L +ATOM 16284 C C . SER L . 68 ? -65.905 -61.515 -5.493 0.00 0 L +ATOM 16285 O O . SER L . 68 ? -66.414 -61.817 -4.422 0.00 0 L +ATOM 16286 C CB . SER L . 68 ? -65.076 -63.306 -7.033 0.00 0 L +ATOM 16287 O OG . SER L . 68 ? -66.053 -64.207 -6.533 -4.02 0 L +ATOM 16288 N N . GLY L . 69 ? -66.402 -60.568 -6.277 -1.09 0 L +ATOM 16289 C CA . GLY L . 69 ? -67.532 -59.768 -5.844 0.00 0 L +ATOM 16290 C C . GLY L . 69 ? -68.580 -59.532 -6.899 0.00 0 L +ATOM 16291 O O . GLY L . 69 ? -68.310 -58.911 -7.914 -2.14 0 L +ATOM 16292 N N . SER L . 70 ? -69.782 -60.032 -6.655 0.00 0 L +ATOM 16293 C CA . SER L . 70 ? -70.908 -59.786 -7.539 0.00 0 L +ATOM 16294 C C . SER L . 70 ? -71.703 -58.651 -6.928 0.00 0 L +ATOM 16295 O O . SER L . 70 ? -71.258 -58.026 -5.956 0.00 0 L +ATOM 16296 C CB . SER L . 70 ? -71.788 -61.030 -7.649 0.00 0 L +ATOM 16297 O OG . SER L . 70 ? -71.048 -62.200 -7.341 0.00 0 L +ATOM 16298 N N . GLY L . 71 ? -72.880 -58.388 -7.486 -0.42 0 L +ATOM 16299 C CA . GLY L . 71 ? -73.756 -57.377 -6.927 0.00 0 L +ATOM 16300 C C . GLY L . 71 ? -74.726 -56.790 -7.923 0.00 0 L +ATOM 16301 O O . GLY L . 71 ? -74.368 -56.526 -9.075 0.00 0 L +ATOM 16302 N N . SER L . 72 ? -75.960 -56.589 -7.464 0.00 0 L +ATOM 16303 C CA . SER L . 72 ? -76.983 -55.863 -8.206 0.00 0 L +ATOM 16304 C C . SER L . 72 ? -76.694 -54.359 -8.146 0.00 0 L +ATOM 16305 O O . SER L . 72 ? -75.540 -53.924 -8.229 -1.07 0 L +ATOM 16306 C CB . SER L . 72 ? -78.358 -56.144 -7.593 0.00 0 L +ATOM 16307 O OG . SER L . 72 ? -78.495 -57.505 -7.227 0.00 0 L +ATOM 16308 N N . GLY L . 73 ? -77.750 -53.565 -8.009 0.00 0 L +ATOM 16309 C CA . GLY L . 73 ? -77.600 -52.145 -7.725 0.00 0 L +ATOM 16310 C C . GLY L . 73 ? -77.497 -51.941 -6.227 0.00 0 L +ATOM 16311 O O . GLY L . 73 ? -76.956 -50.930 -5.765 0.00 0 L +ATOM 16312 N N . THR L . 74 ? -78.008 -52.919 -5.473 0.00 0 L +ATOM 16313 C CA . THR L . 74 ? -78.200 -52.781 -4.028 0.00 0 L +ATOM 16314 C C . THR L . 74 ? -77.885 -54.039 -3.222 0.00 0 L +ATOM 16315 O O . THR L . 74 ? -77.570 -53.952 -2.030 -1.07 0 L +ATOM 16316 C CB . THR L . 74 ? -79.630 -52.344 -3.691 0.00 0 L +ATOM 16317 O OG1 . THR L . 74 ? -80.548 -53.313 -4.197 0.00 0 L +ATOM 16318 C CG2 . THR L . 74 ? -79.944 -50.982 -4.302 0.00 0 L +ATOM 16319 N N . ALA L . 75 ? -77.984 -55.207 -3.853 0.00 0 L +ATOM 16320 C CA . ALA L . 75 ? -77.579 -56.446 -3.193 0.00 0 L +ATOM 16321 C C . ALA L . 75 ? -76.200 -56.863 -3.679 0.00 0 L +ATOM 16322 O O . ALA L . 75 ? -76.001 -57.113 -4.867 -1.07 0 L +ATOM 16323 C CB . ALA L . 75 ? -78.590 -57.555 -3.428 0.00 0 L +ATOM 16324 N N . PHE L . 76 ? -75.252 -56.929 -2.750 0.00 0 L +ATOM 16325 C CA . PHE L . 76 ? -73.876 -57.254 -3.078 0.00 0 L +ATOM 16326 C C . PHE L . 76 ? -73.449 -58.461 -2.292 0.00 0 L +ATOM 16327 O O . PHE L . 76 ? -74.073 -58.811 -1.291 -2.14 0 L +ATOM 16328 C CB . PHE L . 76 ? -72.969 -56.075 -2.757 0.00 0 L +ATOM 16329 C CG . PHE L . 76 ? -73.536 -54.755 -3.181 0.00 0 L +ATOM 16330 C CD1 . PHE L . 76 ? -73.525 -54.376 -4.515 0.00 0 L +ATOM 16331 C CD2 . PHE L . 76 ? -74.101 -53.899 -2.252 0.00 0 L +ATOM 16332 C CE1 . PHE L . 76 ? -74.057 -53.158 -4.915 0.00 0 L +ATOM 16333 C CE2 . PHE L . 76 ? -74.634 -52.682 -2.645 0.00 0 L +ATOM 16334 C CZ . PHE L . 76 ? -74.609 -52.308 -3.978 0.00 0 L +ATOM 16335 N N . THR L . 77 ? -72.384 -59.103 -2.759 0.00 0 L +ATOM 16336 C CA . THR L . 77 ? -71.883 -60.324 -2.133 0.00 0 L +ATOM 16337 C C . THR L . 77 ? -70.406 -60.607 -2.455 0.00 0 L +ATOM 16338 O O . THR L . 77 ? -69.974 -60.505 -3.599 0.00 0 L +ATOM 16339 C CB . THR L . 77 ? -72.797 -61.552 -2.440 0.00 0 L +ATOM 16340 O OG1 . THR L . 77 ? -72.074 -62.770 -2.215 -2.14 0 L +ATOM 16341 C CG2 . THR L . 77 ? -73.348 -61.527 -3.876 0.00 0 L +ATOM 16342 N N . LEU L . 78 ? -69.640 -60.941 -1.425 0.00 0 L +ATOM 16343 C CA . LEU L . 78 ? -68.251 -61.334 -1.579 0.00 0 L +ATOM 16344 C C . LEU L . 78 ? -68.168 -62.845 -1.512 0.00 0 L +ATOM 16345 O O . LEU L . 78 ? -68.576 -63.446 -0.519 0.00 0 L +ATOM 16346 C CB . LEU L . 78 ? -67.392 -60.732 -0.464 0.00 0 L +ATOM 16347 C CG . LEU L . 78 ? -65.902 -61.098 -0.436 0.00 0 L +ATOM 16348 C CD1 . LEU L . 78 ? -65.179 -60.396 -1.570 0.00 0 L +ATOM 16349 C CD2 . LEU L . 78 ? -65.250 -60.733 0.888 0.00 0 L +ATOM 16350 N N . ARG L . 79 ? -67.657 -63.472 -2.568 0.00 0 L +ATOM 16351 C CA . ARG L . 79 ? -67.408 -64.899 -2.499 0.00 0 L +ATOM 16352 C C . ARG L . 79 ? -65.921 -65.159 -2.326 0.00 0 L +ATOM 16353 O O . ARG L . 79 ? -65.095 -64.638 -3.080 0.00 0 L +ATOM 16354 C CB . ARG L . 79 ? -67.990 -65.651 -3.700 0.00 0 L +ATOM 16355 C CG . ARG L . 79 ? -67.949 -67.162 -3.505 0.00 0 L +ATOM 16356 C CD . ARG L . 79 ? -68.945 -67.907 -4.379 0.00 0 L +ATOM 16357 N NE . ARG L . 79 ? -68.444 -68.163 -5.732 -1.68 0 L +ATOM 16358 C CZ . ARG L . 79 ? -67.708 -69.217 -6.087 0.00 0 L +ATOM 16359 N NH1 . ARG L . 79 ? -67.354 -70.137 -5.194 0.00 0 L +ATOM 16360 N NH2 . ARG L . 79 ? -67.317 -69.349 -7.349 0.00 0 L +ATOM 16361 N N . ILE L . 80 ? -65.602 -65.943 -1.299 0.00 0 L +ATOM 16362 C CA . ILE L . 80 ? -64.248 -66.415 -1.031 0.00 0 L +ATOM 16363 C C . ILE L . 80 ? -64.235 -67.903 -1.330 0.00 0 L +ATOM 16364 O O . ILE L . 80 ? -65.169 -68.611 -0.945 0.00 0 L +ATOM 16365 C CB . ILE L . 80 ? -63.862 -66.223 0.455 0.00 0 L +ATOM 16366 C CG1 . ILE L . 80 ? -63.897 -64.744 0.848 0.00 0 L +ATOM 16367 C CG2 . ILE L . 80 ? -62.505 -66.852 0.768 0.00 0 L +ATOM 16368 C CD1 . ILE L . 80 ? -63.788 -64.506 2.339 0.00 0 L +ATOM 16369 N N . SER L . 81 ? -63.187 -68.378 -2.005 0.00 0 L +ATOM 16370 C CA . SER L . 81 ? -63.065 -69.809 -2.320 0.00 0 L +ATOM 16371 C C . SER L . 81 ? -62.303 -70.601 -1.253 0.00 0 L +ATOM 16372 O O . SER L . 81 ? -62.739 -70.643 -0.111 0.00 0 L +ATOM 16373 C CB . SER L . 81 ? -62.519 -70.035 -3.733 0.00 0 L +ATOM 16374 O OG . SER L . 81 ? -63.479 -69.621 -4.694 0.00 0 L +ATOM 16375 N N . ARG L . 82 ? -61.188 -71.230 -1.604 0.00 0 L +ATOM 16376 C CA . ARG L . 82 ? -60.568 -72.203 -0.691 0.00 0 L +ATOM 16377 C C . ARG L . 82 ? -60.094 -71.559 0.622 0.00 0 L +ATOM 16378 O O . ARG L . 82 ? -58.954 -71.096 0.721 0.00 0 L +ATOM 16379 C CB . ARG L . 82 ? -59.441 -72.983 -1.392 0.00 0 L +ATOM 16380 C CG . ARG L . 82 ? -59.916 -74.101 -2.311 0.00 0 L +ATOM 16381 C CD . ARG L . 82 ? -58.774 -74.654 -3.154 0.00 0 L +ATOM 16382 N NE . ARG L . 82 ? -58.897 -76.102 -3.359 -1.93 0 L +ATOM 16383 C CZ . ARG L . 82 ? -58.067 -76.855 -4.088 0.00 0 L +ATOM 16384 N NH1 . ARG L . 82 ? -57.024 -76.313 -4.715 0.00 0 L +ATOM 16385 N NH2 . ARG L . 82 ? -58.284 -78.163 -4.195 0.00 0 L +ATOM 16386 N N . VAL L . 83 ? -60.976 -71.546 1.623 0.00 0 L +ATOM 16387 C CA . VAL L . 83 ? -60.771 -70.745 2.837 0.00 0 L +ATOM 16388 C C . VAL L . 83 ? -59.601 -71.204 3.697 0.00 0 L +ATOM 16389 O O . VAL L . 83 ? -59.510 -72.372 4.061 -0.40 0 L +ATOM 16390 C CB . VAL L . 83 ? -62.059 -70.609 3.682 0.00 0 L +ATOM 16391 C CG1 . VAL L . 83 ? -61.742 -70.153 5.093 0.00 0 L +ATOM 16392 C CG2 . VAL L . 83 ? -63.010 -69.613 3.040 0.00 0 L +ATOM 16393 N N . GLU L . 84 ? -58.712 -70.265 4.008 0.00 0 L +ATOM 16394 C CA . GLU L . 84 ? -57.501 -70.529 4.781 0.00 0 L +ATOM 16395 C C . GLU L . 84 ? -57.545 -69.860 6.146 0.00 0 L +ATOM 16396 O O . GLU L . 84 ? -58.448 -69.068 6.438 0.00 0 L +ATOM 16397 C CB . GLU L . 84 ? -56.283 -70.012 4.018 0.00 0 L +ATOM 16398 C CG . GLU L . 84 ? -55.996 -70.784 2.749 0.00 0 L +ATOM 16399 C CD . GLU L . 84 ? -55.198 -69.987 1.743 0.00 0 L +ATOM 16400 O OE1 . GLU L . 84 ? -54.070 -69.552 2.070 0.00 0 L +ATOM 16401 O OE2 . GLU L . 84 ? -55.700 -69.814 0.615 -1.48 0 L +ATOM 16402 N N . ALA L . 85 ? -56.549 -70.168 6.972 -1.93 0 L +ATOM 16403 C CA . ALA L . 85 ? -56.370 -69.511 8.262 0.00 0 L +ATOM 16404 C C . ALA L . 85 ? -56.117 -67.999 8.110 0.00 0 L +ATOM 16405 O O . ALA L . 85 ? -56.342 -67.233 9.047 0.00 0 L +ATOM 16406 C CB . ALA L . 85 ? -55.239 -70.179 9.031 0.00 0 L +ATOM 16407 N N . ALA L . 86 ? -55.659 -67.591 6.923 -1.09 0 L +ATOM 16408 C CA . ALA L . 86 ? -55.374 -66.188 6.593 0.00 0 L +ATOM 16409 C C . ALA L . 86 ? -56.634 -65.362 6.336 0.00 0 L +ATOM 16410 O O . ALA L . 86 ? -56.614 -64.139 6.480 0.00 0 L +ATOM 16411 C CB . ALA L . 86 ? -54.451 -66.100 5.389 0.00 0 L +ATOM 16412 N N . ASP L . 87 ? -57.728 -66.021 5.958 0.00 0 L +ATOM 16413 C CA . ASP L . 87 ? -58.959 -65.305 5.598 0.00 0 L +ATOM 16414 C C . ASP L . 87 ? -59.811 -64.941 6.823 0.00 0 L +ATOM 16415 O O . ASP L . 87 ? -60.802 -64.207 6.711 0.00 0 L +ATOM 16416 C CB . ASP L . 87 ? -59.781 -66.112 4.579 0.00 0 L +ATOM 16417 C CG . ASP L . 87 ? -58.931 -66.701 3.453 0.00 0 L +ATOM 16418 O OD1 . ASP L . 87 ? -57.916 -66.086 3.043 -1.07 0 L +ATOM 16419 O OD2 . ASP L . 87 ? -59.291 -67.794 2.969 0.00 0 L +ATOM 16420 N N . VAL L . 88 ? -59.415 -65.466 7.983 0.00 0 L +ATOM 16421 C CA . VAL L . 88 ? -60.052 -65.161 9.265 0.00 0 L +ATOM 16422 C C . VAL L . 88 ? -59.997 -63.653 9.529 0.00 0 L +ATOM 16423 O O . VAL L . 88 ? -58.990 -63.007 9.249 -1.07 0 L +ATOM 16424 C CB . VAL L . 88 ? -59.372 -65.934 10.424 0.00 0 L +ATOM 16425 C CG1 . VAL L . 88 ? -60.055 -65.642 11.750 0.00 0 L +ATOM 16426 C CG2 . VAL L . 88 ? -59.398 -67.430 10.149 0.00 0 L +ATOM 16427 N N . GLY L . 89 ? -61.082 -63.097 10.050 0.00 0 L +ATOM 16428 C CA . GLY L . 89 ? -61.135 -61.675 10.372 0.00 0 L +ATOM 16429 C C . GLY L . 89 ? -62.546 -61.152 10.280 0.00 0 L +ATOM 16430 O O . GLY L . 89 ? -63.496 -61.934 10.222 0.00 0 L +ATOM 16431 N N . ILE L . 90 ? -62.690 -59.830 10.283 0.00 0 L +ATOM 16432 C CA . ILE L . 90 ? -63.986 -59.199 10.010 0.00 0 L +ATOM 16433 C C . ILE L . 90 ? -63.942 -58.695 8.573 0.00 0 L +ATOM 16434 O O . ILE L . 90 ? -62.921 -58.134 8.147 0.00 0 L +ATOM 16435 C CB . ILE L . 90 ? -64.286 -58.025 10.971 0.00 0 L +ATOM 16436 C CG1 . ILE L . 90 ? -64.145 -58.463 12.434 0.00 0 L +ATOM 16437 C CG2 . ILE L . 90 ? -65.688 -57.491 10.734 0.00 0 L +ATOM 16438 C CD1 . ILE L . 90 ? -63.553 -57.404 13.343 0.00 0 L +ATOM 16439 N N . TYR L . 91 ? -65.021 -58.923 7.825 0.00 0 L +ATOM 16440 C CA . TYR L . 91 ? -65.166 -58.363 6.478 0.00 0 L +ATOM 16441 C C . TYR L . 91 ? -66.182 -57.246 6.527 0.00 0 L +ATOM 16442 O O . TYR L . 91 ? -67.319 -57.458 6.961 0.00 0 L +ATOM 16443 C CB . TYR L . 91 ? -65.578 -59.437 5.450 0.00 0 L +ATOM 16444 C CG . TYR L . 91 ? -64.503 -60.467 5.211 0.00 0 L +ATOM 16445 C CD1 . TYR L . 91 ? -64.420 -61.618 5.995 0.00 0 L +ATOM 16446 C CD2 . TYR L . 91 ? -63.544 -60.271 4.231 0.00 0 L +ATOM 16447 C CE1 . TYR L . 91 ? -63.416 -62.553 5.795 0.00 0 L +ATOM 16448 C CE2 . TYR L . 91 ? -62.539 -61.204 4.017 0.00 0 L +ATOM 16449 C CZ . TYR L . 91 ? -62.477 -62.335 4.800 0.00 0 L +ATOM 16450 O OH . TYR L . 91 ? -61.466 -63.233 4.580 0.00 0 L +ATOM 16451 N N . PHE L . 92 ? -65.757 -56.053 6.111 0.00 0 L +ATOM 16452 C CA . PHE L . 92 ? -66.610 -54.865 6.130 0.00 0 L +ATOM 16453 C C . PHE L . 92 ? -66.870 -54.465 4.718 0.00 0 L +ATOM 16454 O O . PHE L . 92 ? -65.945 -54.474 3.898 0.00 0 L +ATOM 16455 C CB . PHE L . 92 ? -65.910 -53.684 6.793 0.00 0 L +ATOM 16456 C CG . PHE L . 92 ? -65.715 -53.824 8.274 0.00 0 L +ATOM 16457 C CD1 . PHE L . 92 ? -66.759 -53.578 9.152 0.00 0 L +ATOM 16458 C CD2 . PHE L . 92 ? -64.467 -54.157 8.791 0.00 0 L +ATOM 16459 C CE1 . PHE L . 92 ? -66.571 -53.685 10.518 0.00 0 L +ATOM 16460 C CE2 . PHE L . 92 ? -64.267 -54.260 10.159 0.00 0 L +ATOM 16461 C CZ . PHE L . 92 ? -65.320 -54.025 11.024 0.00 0 L +ATOM 16462 N N . CYS L . 93 ? -68.114 -54.114 4.420 0.00 0 L +ATOM 16463 C CA . CYS L . 93 ? -68.412 -53.476 3.142 0.00 0 L +ATOM 16464 C C . CYS L . 93 ? -68.446 -51.970 3.369 0.00 0 L +ATOM 16465 O O . CYS L . 93 ? -68.696 -51.529 4.485 0.00 0 L +ATOM 16466 C CB . CYS L . 93 ? -69.711 -54.009 2.519 0.00 0 L +ATOM 16467 S SG . CYS L . 93 ? -71.250 -53.725 3.428 0.00 0 L +ATOM 16468 N N . LEU L . 94 ? -68.147 -51.194 2.329 0.00 0 L +ATOM 16469 C CA . LEU L . 94 ? -68.161 -49.722 2.390 0.00 0 L +ATOM 16470 C C . LEU L . 94 ? -68.722 -49.203 1.083 0.00 0 L +ATOM 16471 O O . LEU L . 94 ? -68.460 -49.792 0.030 0.00 0 L +ATOM 16472 C CB . LEU L . 94 ? -66.735 -49.180 2.606 0.00 0 L +ATOM 16473 C CG . LEU L . 94 ? -66.240 -47.713 2.526 0.00 0 L +ATOM 16474 C CD1 . LEU L . 94 ? -65.993 -47.239 1.099 0.00 0 L +ATOM 16475 C CD2 . LEU L . 94 ? -67.099 -46.717 3.288 0.00 0 L +ATOM 16476 N N . GLN L . 95 ? -69.504 -48.129 1.138 0.00 0 L +ATOM 16477 C CA . GLN L . 95 ? -69.967 -47.488 -0.092 0.00 0 L +ATOM 16478 C C . GLN L . 95 ? -69.166 -46.221 -0.329 0.00 0 L +ATOM 16479 O O . GLN L . 95 ? -68.829 -45.514 0.622 0.00 0 L +ATOM 16480 C CB . GLN L . 95 ? -71.464 -47.187 -0.055 0.00 0 L +ATOM 16481 C CG . GLN L . 95 ? -71.903 -46.202 1.022 0.00 0 L +ATOM 16482 C CD . GLN L . 95 ? -71.691 -44.739 0.662 0.00 0 L +ATOM 16483 O OE1 . GLN L . 95 ? -71.549 -44.367 -0.506 0.00 0 L +ATOM 16484 N NE2 . GLN L . 95 ? -71.675 -43.897 1.678 0.00 0 L +ATOM 16485 N N . HIS L . 96 ? -68.869 -45.928 -1.591 0.00 0 L +ATOM 16486 C CA . HIS L . 96 ? -68.049 -44.770 -1.913 0.00 0 L +ATOM 16487 C C . HIS L . 96 ? -68.718 -43.902 -2.948 0.00 0 L +ATOM 16488 O O . HIS L . 96 ? -68.087 -43.438 -3.902 0.00 0 L +ATOM 16489 C CB . HIS L . 96 ? -66.662 -45.237 -2.347 0.00 0 L +ATOM 16490 C CG . HIS L . 96 ? -65.642 -44.138 -2.445 0.00 0 L +ATOM 16491 N ND1 . HIS L . 96 ? -64.780 -44.049 -3.469 0.00 0 L +ATOM 16492 C CD2 . HIS L . 96 ? -65.365 -43.069 -1.603 0.00 0 L +ATOM 16493 C CE1 . HIS L . 96 ? -63.995 -42.973 -3.294 0.00 0 L +ATOM 16494 N NE2 . HIS L . 96 ? -64.358 -42.374 -2.153 0.00 0 L +ATOM 16495 N N . LEU L . 97 ? -70.012 -43.658 -2.754 0.00 0 L +ATOM 16496 C CA . LEU L . 97 ? -70.787 -42.878 -3.705 0.00 0 L +ATOM 16497 C C . LEU L . 97 ? -71.137 -41.464 -3.211 0.00 0 L +ATOM 16498 O O . LEU L . 97 ? -70.892 -40.482 -3.922 0.00 0 L +ATOM 16499 C CB . LEU L . 97 ? -72.049 -43.637 -4.125 0.00 0 L +ATOM 16500 C CG . LEU L . 97 ? -72.882 -42.936 -5.202 0.00 0 L +ATOM 16501 C CD1 . LEU L . 97 ? -72.112 -42.806 -6.506 0.00 0 L +ATOM 16502 C CD2 . LEU L . 97 ? -74.188 -43.663 -5.432 0.00 0 L +ATOM 16503 N N . GLU L . 98 ? -71.715 -41.353 -2.011 0.00 0 L +ATOM 16504 C CA . GLU L . 98 ? -72.086 -40.035 -1.479 0.00 0 L +ATOM 16505 C C . GLU L . 98 ? -71.794 -39.850 0.010 0.00 0 L +ATOM 16506 O O . GLU L . 98 ? -71.712 -40.810 0.751 0.00 0 L +ATOM 16507 C CB . GLU L . 98 ? -73.549 -39.694 -1.812 0.00 0 L +ATOM 16508 C CG . GLU L . 98 ? -74.595 -40.569 -1.135 0.00 0 L +ATOM 16509 C CD . GLU L . 98 ? -76.026 -40.173 -1.489 0.00 0 L +ATOM 16510 O OE1 . GLU L . 98 ? -76.805 -39.857 -0.556 0.00 0 L +ATOM 16511 O OE2 . GLU L . 98 ? -76.375 -40.180 -2.695 0.00 0 L +ATOM 16512 N N . TYR L . 99 ? -71.641 -38.600 0.430 -1.51 0 L +ATOM 16513 C CA . TYR L . 99 ? -71.333 -38.272 1.818 0.00 0 L +ATOM 16514 C C . TYR L . 99 ? -72.551 -38.419 2.731 0.00 0 L +ATOM 16515 O O . TYR L . 99 ? -73.673 -38.103 2.337 0.00 0 L +ATOM 16516 C CB . TYR L . 99 ? -70.762 -36.853 1.928 0.00 0 L +ATOM 16517 C CG . TYR L . 99 ? -69.537 -36.622 1.079 0.00 0 L +ATOM 16518 C CD1 . TYR L . 99 ? -68.339 -37.297 1.341 0.00 0 L +ATOM 16519 C CD2 . TYR L . 99 ? -69.570 -35.732 0.009 0.00 0 L +ATOM 16520 C CE1 . TYR L . 99 ? -67.220 -37.091 0.557 0.00 0 L +ATOM 16521 C CE2 . TYR L . 99 ? -68.448 -35.511 -0.776 0.00 0 L +ATOM 16522 C CZ . TYR L . 99 ? -67.282 -36.195 -0.503 0.00 0 L +ATOM 16523 O OH . TYR L . 99 ? -66.175 -35.986 -1.294 0.00 0 L +ATOM 16524 N N . PRO L . 100 ? -72.335 -38.938 3.949 0.00 0 L +ATOM 16525 C CA . PRO L . 100 ? -71.057 -39.494 4.412 0.00 0 L +ATOM 16526 C C . PRO L . 100 ? -70.821 -40.906 3.847 0.00 0 L +ATOM 16527 O O . PRO L . 100 ? -71.782 -41.600 3.488 0.00 0 L +ATOM 16528 C CB . PRO L . 100 ? -71.255 -39.563 5.922 0.00 0 L +ATOM 16529 C CG . PRO L . 100 ? -72.721 -39.823 6.077 0.00 0 L +ATOM 16530 C CD . PRO L . 100 ? -73.388 -39.040 4.977 0.00 0 L +ATOM 16531 N N . PHE L . 101 ? -69.561 -41.321 3.758 0.00 0 L +ATOM 16532 C CA . PHE L . 101 ? -69.255 -42.679 3.327 0.00 0 L +ATOM 16533 C C . PHE L . 101 ? -69.564 -43.609 4.478 0.00 0 L +ATOM 16534 O O . PHE L . 101 ? -69.382 -43.233 5.634 -3.21 0 L +ATOM 16535 C CB . PHE L . 101 ? -67.800 -42.819 2.886 0.00 0 L +ATOM 16536 C CG . PHE L . 101 ? -67.417 -41.906 1.761 0.00 0 L +ATOM 16537 C CD1 . PHE L . 101 ? -68.310 -41.615 0.742 0.00 0 L +ATOM 16538 C CD2 . PHE L . 101 ? -66.148 -41.353 1.705 0.00 0 L +ATOM 16539 C CE1 . PHE L . 101 ? -67.956 -40.770 -0.301 0.00 0 L +ATOM 16540 C CE2 . PHE L . 101 ? -65.779 -40.519 0.659 0.00 0 L +ATOM 16541 C CZ . PHE L . 101 ? -66.686 -40.224 -0.346 0.00 0 L +ATOM 16542 N N . THR L . 102 ? -70.049 -44.810 4.174 0.00 0 L +ATOM 16543 C CA . THR L . 102 ? -70.551 -45.668 5.226 0.00 0 L +ATOM 16544 C C . THR L . 102 ? -70.208 -47.147 5.110 0.00 0 L +ATOM 16545 O O . THR L . 102 ? -70.533 -47.809 4.118 0.00 0 L +ATOM 16546 C CB . THR L . 102 ? -72.056 -45.466 5.389 0.00 0 L +ATOM 16547 O OG1 . THR L . 102 ? -72.288 -44.078 5.640 -3.62 0 L +ATOM 16548 C CG2 . THR L . 102 ? -72.594 -46.292 6.576 0.00 0 L +ATOM 16549 N N . PHE L . 103 ? -69.551 -47.655 6.149 -1.09 0 L +ATOM 16550 C CA . PHE L . 103 ? -69.283 -49.066 6.277 0.00 0 L +ATOM 16551 C C . PHE L . 103 ? -70.501 -49.773 6.833 0.00 0 L +ATOM 16552 O O . PHE L . 103 ? -71.236 -49.206 7.633 -0.81 0 L +ATOM 16553 C CB . PHE L . 103 ? -68.114 -49.280 7.227 0.00 0 L +ATOM 16554 C CG . PHE L . 103 ? -66.859 -48.583 6.805 0.00 0 L +ATOM 16555 C CD1 . PHE L . 103 ? -65.956 -49.207 5.958 0.00 0 L +ATOM 16556 C CD2 . PHE L . 103 ? -66.580 -47.303 7.249 0.00 0 L +ATOM 16557 C CE1 . PHE L . 103 ? -64.795 -48.566 5.564 0.00 0 L +ATOM 16558 C CE2 . PHE L . 103 ? -65.418 -46.656 6.862 0.00 0 L +ATOM 16559 C CZ . PHE L . 103 ? -64.525 -47.287 6.015 0.00 0 L +ATOM 16560 N N . GLY L . 104 ? -70.715 -51.011 6.403 0.00 0 L +ATOM 16561 C CA . GLY L . 104 ? -71.644 -51.913 7.070 0.00 0 L +ATOM 16562 C C . GLY L . 104 ? -71.008 -52.394 8.360 0.00 0 L +ATOM 16563 O O . GLY L . 104 ? -69.813 -52.178 8.581 0.00 0 L +ATOM 16564 N N . ALA L . 105 ? -71.801 -53.047 9.209 -0.42 0 L +ATOM 16565 C CA . ALA L . 105 ? -71.341 -53.465 10.538 0.00 0 L +ATOM 16566 C C . ALA L . 105 ? -70.253 -54.560 10.528 0.00 0 L +ATOM 16567 O O . ALA L . 105 ? -69.568 -54.789 11.531 0.00 0 L +ATOM 16568 C CB . ALA L . 105 ? -72.522 -53.886 11.383 0.00 0 L +ATOM 16569 N N . GLY L . 106 ? -70.087 -55.228 9.395 0.00 0 L +ATOM 16570 C CA . GLY L . 106 ? -69.062 -56.253 9.292 0.00 0 L +ATOM 16571 C C . GLY L . 106 ? -69.553 -57.660 9.572 0.00 0 L +ATOM 16572 O O . GLY L . 106 ? -70.553 -57.855 10.260 0.00 0 L +ATOM 16573 N N . THR L . 107 ? -68.843 -58.636 9.015 0.00 0 L +ATOM 16574 C CA . THR L . 107 ? -69.108 -60.036 9.264 0.00 0 L +ATOM 16575 C C . THR L . 107 ? -67.805 -60.724 9.646 0.00 0 L +ATOM 16576 O O . THR L . 107 ? -66.848 -60.735 8.872 0.00 0 L +ATOM 16577 C CB . THR L . 107 ? -69.686 -60.722 8.020 0.00 0 L +ATOM 16578 O OG1 . THR L . 107 ? -70.969 -60.160 7.699 0.00 0 L +ATOM 16579 C CG2 . THR L . 107 ? -69.835 -62.206 8.277 0.00 0 L +ATOM 16580 N N . LYS L . 108 ? -67.767 -61.284 10.850 -1.09 0 L +ATOM 16581 C CA . LYS L . 108 ? -66.611 -62.035 11.320 0.00 0 L +ATOM 16582 C C . LYS L . 108 ? -66.562 -63.346 10.560 0.00 0 L +ATOM 16583 O O . LYS L . 108 ? -67.605 -63.903 10.216 0.00 0 L +ATOM 16584 C CB . LYS L . 108 ? -66.734 -62.296 12.822 0.00 0 L +ATOM 16585 C CG . LYS L . 108 ? -65.429 -62.605 13.543 0.00 0 L +ATOM 16586 C CD . LYS L . 108 ? -65.465 -62.077 14.972 0.00 0 L +ATOM 16587 C CE . LYS L . 108 ? -64.069 -61.703 15.448 0.00 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 16589 N N . LEU L . 109 ? -65.355 -63.822 10.273 0.00 0 L +ATOM 16590 C CA . LEU L . 109 ? -65.179 -65.106 9.613 0.00 0 L +ATOM 16591 C C . LEU L . 109 ? -64.338 -65.990 10.500 0.00 0 L +ATOM 16592 O O . LEU L . 109 ? -63.218 -65.635 10.889 -1.07 0 L +ATOM 16593 C CB . LEU L . 109 ? -64.503 -64.947 8.262 0.00 0 L +ATOM 16594 C CG . LEU L . 109 ? -64.509 -66.193 7.378 0.00 0 L +ATOM 16595 C CD1 . LEU L . 109 ? -65.540 -66.041 6.267 0.00 0 L +ATOM 16596 C CD2 . LEU L . 109 ? -63.134 -66.424 6.776 0.00 0 L +ATOM 16597 N N . GLU L . 110 ? -64.889 -67.148 10.821 0.00 0 L +ATOM 16598 C CA . GLU L . 110 ? -64.235 -68.067 11.724 0.00 0 L +ATOM 16599 C C . GLU L . 110 ? -64.067 -69.431 11.080 0.00 0 L +ATOM 16600 O O . GLU L . 110 ? -64.861 -69.826 10.222 0.00 0 L +ATOM 16601 C CB . GLU L . 110 ? -65.063 -68.205 12.997 0.00 0 L +ATOM 16602 C CG . GLU L . 110 ? -65.166 -66.931 13.819 0.00 0 L +ATOM 16603 C CD . GLU L . 110 ? -66.488 -66.822 14.555 0.00 0 L +ATOM 16604 O OE1 . GLU L . 110 ? -66.667 -65.826 15.287 -1.07 0 L +ATOM 16605 O OE2 . GLU L . 110 ? -67.348 -67.725 14.390 -2.14 0 L +ATOM 16606 N N . LEU L . 111 ? -63.034 -70.143 11.516 0.00 0 L +ATOM 16607 C CA . LEU L . 111 ? -62.850 -71.534 11.173 0.00 0 L +ATOM 16608 C C . LEU L . 111 ? -63.805 -72.406 11.985 0.00 0 L +ATOM 16609 O O . LEU L . 111 ? -63.924 -72.227 13.202 0.00 0 L +ATOM 16610 C CB . LEU L . 111 ? -61.404 -71.955 11.438 0.00 0 L +ATOM 16611 C CG . LEU L . 111 ? -60.299 -71.185 10.709 0.00 0 L +ATOM 16612 C CD1 . LEU L . 111 ? -58.938 -71.813 10.998 0.00 0 L +ATOM 16613 C CD2 . LEU L . 111 ? -60.563 -71.102 9.205 0.00 0 L +ATOM 16614 N N . LYS L . 112 ? -64.500 -73.325 11.309 0.00 0 L +ATOM 16615 C CA . LYS L . 112 ? -65.249 -74.392 11.986 0.00 0 L +ATOM 16616 C C . LYS L . 112 ? -64.337 -75.549 12.404 0.00 0 L +ATOM 16617 O O . LYS L . 112 ? -63.253 -75.739 11.863 -1.48 0 L +ATOM 16618 C CB . LYS L . 112 ? -66.404 -74.907 11.119 0.00 0 L +ATOM 16619 C CG . LYS L . 112 ? -67.377 -75.834 11.850 0.00 0 L +ATOM 16620 C CD . LYS L . 112 ? -68.583 -76.190 10.994 0.00 0 L +ATOM 16621 C CE . LYS L . 112 ? -69.412 -74.961 10.636 0.00 0 L +ATOM 16622 N NZ . LYS L . 112 ? -70.675 -75.335 9.940 0.00 0 L +ATOM 16623 N N . ARG L . 113 ? -64.803 -76.338 13.361 0.00 0 L +ATOM 16624 C CA . ARG L . 113 ? -63.985 -77.369 13.975 0.00 0 L +ATOM 16625 C C . ARG L . 113 ? -64.882 -78.404 14.639 0.00 0 L +ATOM 16626 O O . ARG L . 113 ? -66.078 -78.166 14.838 -2.55 0 L +ATOM 16627 C CB . ARG L . 113 ? -63.089 -76.704 15.010 0.00 0 L +ATOM 16628 C CG . ARG L . 113 ? -62.395 -77.642 15.956 0.00 0 L +ATOM 16629 C CD . ARG L . 113 ? -61.943 -76.881 17.185 0.00 0 L +ATOM 16630 N NE . ARG L . 113 ? -60.762 -77.511 17.753 0.00 0 L +ATOM 16631 C CZ . ARG L . 113 ? -60.763 -78.681 18.381 0.00 0 L +ATOM 16632 N NH1 . ARG L . 113 ? -61.896 -79.354 18.541 0.00 0 L +ATOM 16633 N NH2 . ARG L . 113 ? -59.624 -79.173 18.856 -3.45 0 L +ATOM 16634 N N . ALA L . 114 ? -64.310 -79.558 14.971 0.00 0 L +ATOM 16635 C CA . ALA L . 114 ? -65.020 -80.537 15.790 0.00 0 L +ATOM 16636 C C . ALA L . 114 ? -65.242 -79.900 17.152 0.00 0 L +ATOM 16637 O O . ALA L . 114 ? -64.363 -79.193 17.656 0.00 0 L +ATOM 16638 C CB . ALA L . 114 ? -64.212 -81.819 15.923 0.00 0 L +ATOM 16639 N N . ASP L . 115 ? -66.417 -80.131 17.736 0.00 0 L +ATOM 16640 C CA . ASP L . 115 ? -66.721 -79.616 19.073 0.00 0 L +ATOM 16641 C C . ASP L . 115 ? -65.653 -79.942 20.107 0.00 0 L +ATOM 16642 O O . ASP L . 115 ? -64.924 -80.942 19.985 0.00 0 L +ATOM 16643 C CB . ASP L . 115 ? -68.076 -80.110 19.561 0.00 0 L +ATOM 16644 C CG . ASP L . 115 ? -69.220 -79.319 18.977 0.00 0 L +ATOM 16645 O OD1 . ASP L . 115 ? -68.979 -78.431 18.129 0.00 0 L +ATOM 16646 O OD2 . ASP L . 115 ? -70.371 -79.592 19.365 -0.14 0 L +ATOM 16647 N N . ALA L . 116 ? -65.556 -79.065 21.105 0.00 0 L +ATOM 16648 C CA . ALA L . 116 ? -64.665 -79.251 22.240 0.00 0 L +ATOM 16649 C C . ALA L . 116 ? -65.356 -78.732 23.491 0.00 0 L +ATOM 16650 O O . ALA L . 116 ? -66.072 -77.727 23.449 0.00 0 L +ATOM 16651 C CB . ALA L . 116 ? -63.341 -78.536 22.016 0.00 0 L +ATOM 16652 N N . ALA L . 117 ? -65.155 -79.433 24.599 0.00 0 L +ATOM 16653 C CA . ALA L . 117 ? -65.758 -79.041 25.852 0.00 0 L +ATOM 16654 C C . ALA L . 117 ? -64.811 -78.113 26.608 0.00 0 L +ATOM 16655 O O . ALA L . 117 ? -63.600 -78.330 26.596 0.00 0 L +ATOM 16656 C CB . ALA L . 117 ? -66.099 -80.271 26.678 0.00 0 L +ATOM 16657 N N . PRO L . 118 ? -65.355 -77.063 27.255 0.00 0 L +ATOM 16658 C CA . PRO L . 118 ? -64.516 -76.199 28.074 0.00 0 L +ATOM 16659 C C . PRO L . 118 ? -63.911 -76.979 29.212 0.00 0 L +ATOM 16660 O O . PRO L . 118 ? -64.605 -77.744 29.868 0.00 0 L +ATOM 16661 C CB . PRO L . 118 ? -65.494 -75.155 28.626 0.00 0 L +ATOM 16662 C CG . PRO L . 118 ? -66.848 -75.720 28.422 0.00 0 L +ATOM 16663 C CD . PRO L . 118 ? -66.753 -76.606 27.223 0.00 0 L +ATOM 16664 N N . THR L . 119 ? -62.618 -76.812 29.426 0.00 0 L +ATOM 16665 C CA . THR L . 119 ? -62.002 -77.367 30.608 0.00 0 L +ATOM 16666 C C . THR L . 119 ? -62.017 -76.274 31.664 0.00 0 L +ATOM 16667 O O . THR L . 119 ? -61.217 -75.329 31.637 0.00 0 L +ATOM 16668 C CB . THR L . 119 ? -60.597 -77.926 30.326 0.00 0 L +ATOM 16669 O OG1 . THR L . 119 ? -59.931 -77.087 29.378 -3.21 0 L +ATOM 16670 C CG2 . THR L . 119 ? -60.703 -79.320 29.716 0.00 0 L +ATOM 16671 N N . VAL L . 120 ? -62.977 -76.402 32.576 -2.19 0 L +ATOM 16672 C CA . VAL L . 120 ? -63.247 -75.407 33.611 0.00 0 L +ATOM 16673 C C . VAL L . 120 ? -62.397 -75.594 34.862 0.00 0 L +ATOM 16674 O O . VAL L . 120 ? -62.165 -76.724 35.313 -6.43 0 L +ATOM 16675 C CB . VAL L . 120 ? -64.709 -75.446 34.034 0.00 0 L +ATOM 16676 C CG1 . VAL L . 120 ? -64.999 -74.294 34.975 0.00 0 L +ATOM 16677 C CG2 . VAL L . 120 ? -65.618 -75.413 32.807 0.00 0 L +ATOM 16678 N N . SER L . 121 ? -61.992 -74.461 35.436 0.00 0 L +ATOM 16679 C CA . SER L . 121 ? -60.976 -74.389 36.474 0.00 0 L +ATOM 16680 C C . SER L . 121 ? -61.179 -73.105 37.312 0.00 0 L +ATOM 16681 O O . SER L . 121 ? -61.310 -72.016 36.754 0.00 0 L +ATOM 16682 C CB . SER L . 121 ? -59.615 -74.402 35.787 0.00 0 L +ATOM 16683 O OG . SER L . 121 ? -58.590 -74.644 36.717 -6.43 0 L +ATOM 16684 N N . ILE L . 122 ? -61.221 -73.231 38.640 -1.09 0 L +ATOM 16685 C CA . ILE L . 122 ? -61.645 -72.124 39.535 0.00 0 L +ATOM 16686 C C . ILE L . 122 ? -60.630 -71.847 40.633 0.00 0 L +ATOM 16687 O O . ILE L . 122 ? -60.046 -72.764 41.178 -4.29 0 L +ATOM 16688 C CB . ILE L . 122 ? -63.030 -72.392 40.173 0.00 0 L +ATOM 16689 C CG1 . ILE L . 122 ? -63.606 -71.116 40.795 0.00 0 L +ATOM 16690 C CG2 . ILE L . 122 ? -62.947 -73.514 41.196 0.00 0 L +ATOM 16691 C CD1 . ILE L . 122 ? -65.048 -71.233 41.254 0.00 0 L +ATOM 16692 N N . PHE L . 123 ? -60.427 -70.578 40.959 0.00 0 L +ATOM 16693 C CA . PHE L . 123 ? -59.300 -70.187 41.802 0.00 0 L +ATOM 16694 C C . PHE L . 123 ? -59.687 -69.250 42.933 0.00 0 L +ATOM 16695 O O . PHE L . 123 ? -60.320 -68.213 42.714 0.00 0 L +ATOM 16696 C CB . PHE L . 123 ? -58.192 -69.561 40.953 0.00 0 L +ATOM 16697 C CG . PHE L . 123 ? -57.599 -70.504 39.945 0.00 0 L +ATOM 16698 C CD1 . PHE L . 123 ? -58.212 -70.701 38.712 0.00 0 L +ATOM 16699 C CD2 . PHE L . 123 ? -56.428 -71.198 40.232 0.00 0 L +ATOM 16700 C CE1 . PHE L . 123 ? -57.673 -71.581 37.794 0.00 0 L +ATOM 16701 C CE2 . PHE L . 123 ? -55.876 -72.070 39.312 0.00 0 L +ATOM 16702 C CZ . PHE L . 123 ? -56.501 -72.264 38.091 0.00 0 L +ATOM 16703 N N . PRO L . 124 ? -59.301 -69.618 44.159 0.00 0 L +ATOM 16704 C CA . PRO L . 124 ? -59.611 -68.798 45.320 0.00 0 L +ATOM 16705 C C . PRO L . 124 ? -58.715 -67.563 45.371 0.00 0 L +ATOM 16706 O O . PRO L . 124 ? -57.617 -67.583 44.810 0.00 0 L +ATOM 16707 C CB . PRO L . 124 ? -59.279 -69.722 46.490 0.00 0 L +ATOM 16708 C CG . PRO L . 124 ? -58.197 -70.602 45.968 0.00 0 L +ATOM 16709 C CD . PRO L . 124 ? -58.520 -70.816 44.516 0.00 0 L +ATOM 16710 N N . PRO L . 125 ? -59.165 -66.503 46.062 0.00 0 L +ATOM 16711 C CA . PRO L . 125 ? -58.312 -65.340 46.280 0.00 0 L +ATOM 16712 C C . PRO L . 125 ? -56.956 -65.742 46.861 0.00 0 L +ATOM 16713 O O . PRO L . 125 ? -56.861 -66.740 47.566 0.00 0 L +ATOM 16714 C CB . PRO L . 125 ? -59.092 -64.527 47.312 0.00 0 L +ATOM 16715 C CG . PRO L . 125 ? -60.509 -64.943 47.150 0.00 0 L +ATOM 16716 C CD . PRO L . 125 ? -60.476 -66.373 46.727 0.00 0 L +ATOM 16717 N N . SER L . 126 ? -55.917 -64.979 46.555 0.00 0 L +ATOM 16718 C CA . SER L . 126 ? -54.621 -65.185 47.181 0.00 0 L +ATOM 16719 C C . SER L . 126 ? -54.603 -64.474 48.528 0.00 0 L +ATOM 16720 O O . SER L . 126 ? -55.400 -63.554 48.766 0.00 0 L +ATOM 16721 C CB . SER L . 126 ? -53.507 -64.640 46.290 0.00 0 L +ATOM 16722 O OG . SER L . 126 ? -53.735 -63.275 45.964 0.00 0 L +ATOM 16723 N N . SER L . 127 ? -53.694 -64.894 49.403 -1.93 0 L +ATOM 16724 C CA . SER L . 127 ? -53.553 -64.258 50.701 0.00 0 L +ATOM 16725 C C . SER L . 127 ? -53.022 -62.850 50.519 0.00 0 L +ATOM 16726 O O . SER L . 127 ? -53.437 -61.940 51.234 -1.07 0 L +ATOM 16727 C CB . SER L . 127 ? -52.625 -65.056 51.612 0.00 0 L +ATOM 16728 O OG . SER L . 127 ? -51.272 -64.834 51.262 0.00 0 L +ATOM 16729 N N . GLU L . 128 ? -52.105 -62.674 49.567 -1.09 0 L +ATOM 16730 C CA . GLU L . 128 ? -51.584 -61.345 49.246 0.00 0 L +ATOM 16731 C C . GLU L . 128 ? -52.716 -60.365 48.905 0.00 0 L +ATOM 16732 O O . GLU L . 128 ? -52.803 -59.292 49.503 0.00 0 L +ATOM 16733 C CB . GLU L . 128 ? -50.560 -61.409 48.112 0.00 0 L +ATOM 16734 C CG . GLU L . 128 ? -49.962 -60.054 47.740 0.00 0 L +ATOM 16735 C CD . GLU L . 128 ? -49.022 -60.122 46.542 0.00 0 L +ATOM 16736 O OE1 . GLU L . 128 ? -48.533 -59.052 46.105 0.00 0 L +ATOM 16737 O OE2 . GLU L . 128 ? -48.769 -61.241 46.037 -2.14 0 L +ATOM 16738 N N . GLN L . 129 ? -53.585 -60.740 47.967 0.00 0 L +ATOM 16739 C CA . GLN L . 129 ? -54.758 -59.926 47.661 0.00 0 L +ATOM 16740 C C . GLN L . 129 ? -55.633 -59.685 48.888 0.00 0 L +ATOM 16741 O O . GLN L . 129 ? -56.054 -58.553 49.129 0.00 0 L +ATOM 16742 C CB . GLN L . 129 ? -55.601 -60.545 46.546 0.00 0 L +ATOM 16743 C CG . GLN L . 129 ? -56.599 -59.568 45.931 0.00 0 L +ATOM 16744 C CD . GLN L . 129 ? -57.675 -60.258 45.121 0.00 0 L +ATOM 16745 O OE1 . GLN L . 129 ? -58.775 -59.732 44.963 -3.21 0 L +ATOM 16746 N NE2 . GLN L . 129 ? -57.369 -61.448 44.611 0.00 0 L +ATOM 16747 N N . LEU L . 130 ? -55.918 -60.742 49.648 0.00 0 L +ATOM 16748 C CA . LEU L . 130 ? -56.674 -60.600 50.890 0.00 0 L +ATOM 16749 C C . LEU L . 130 ? -56.024 -59.566 51.828 0.00 0 L +ATOM 16750 O O . LEU L . 130 ? -56.712 -58.746 52.432 0.00 0 L +ATOM 16751 C CB . LEU L . 130 ? -56.853 -61.956 51.588 0.00 0 L +ATOM 16752 C CG . LEU L . 130 ? -57.760 -63.005 50.926 0.00 0 L +ATOM 16753 C CD1 . LEU L . 130 ? -57.547 -64.362 51.569 0.00 0 L +ATOM 16754 C CD2 . LEU L . 130 ? -59.241 -62.631 50.945 0.00 0 L +ATOM 16755 N N . THR L . 131 ? -54.699 -59.584 51.918 -1.09 0 L +ATOM 16756 C CA . THR L . 131 ? -53.978 -58.607 52.731 0.00 0 L +ATOM 16757 C C . THR L . 131 ? -54.350 -57.187 52.320 0.00 0 L +ATOM 16758 O O . THR L . 131 ? -54.500 -56.309 53.168 -4.02 0 L +ATOM 16759 C CB . THR L . 131 ? -52.451 -58.828 52.657 0.00 0 L +ATOM 16760 O OG1 . THR L . 131 ? -52.118 -60.059 53.319 -1.88 0 L +ATOM 16761 C CG2 . THR L . 131 ? -51.684 -57.679 53.313 0.00 0 L +ATOM 16762 N N . SER L . 132 ? -54.527 -56.981 51.019 0.00 0 L +ATOM 16763 C CA . SER L . 132 ? -54.882 -55.673 50.483 0.00 0 L +ATOM 16764 C C . SER L . 132 ? -56.366 -55.361 50.656 0.00 0 L +ATOM 16765 O O . SER L . 132 ? -56.792 -54.227 50.443 0.00 0 L +ATOM 16766 C CB . SER L . 132 ? -54.478 -55.561 49.010 0.00 0 L +ATOM 16767 O OG . SER L . 132 ? -55.501 -56.039 48.159 -0.14 0 L +ATOM 16768 N N . GLY L . 133 ? -57.155 -56.360 51.033 0.00 0 L +ATOM 16769 C CA . GLY L . 133 ? -58.562 -56.124 51.358 0.00 0 L +ATOM 16770 C C . GLY L . 133 ? -59.552 -56.501 50.275 0.00 0 L +ATOM 16771 O O . GLY L . 133 ? -60.751 -56.259 50.416 -2.69 0 L +ATOM 16772 N N . GLY L . 134 ? -59.053 -57.109 49.199 0.00 0 L +ATOM 16773 C CA . GLY L . 134 ? -59.904 -57.556 48.100 0.00 0 L +ATOM 16774 C C . GLY L . 134 ? -60.024 -59.065 48.019 0.00 0 L +ATOM 16775 O O . GLY L . 134 ? -59.197 -59.802 48.581 0.00 0 L +ATOM 16776 N N . ALA L . 135 ? -61.060 -59.524 47.318 0.00 0 L +ATOM 16777 C CA . ALA L . 135 ? -61.244 -60.944 47.064 0.00 0 L +ATOM 16778 C C . ALA L . 135 ? -61.636 -61.203 45.619 0.00 0 L +ATOM 16779 O O . ALA L . 135 ? -62.722 -60.816 45.163 0.00 0 L +ATOM 16780 C CB . ALA L . 135 ? -62.282 -61.523 48.004 0.00 0 L +ATOM 16781 N N . SER L . 136 ? -60.745 -61.863 44.891 0.00 0 L +ATOM 16782 C CA . SER L . 136 ? -61.068 -62.248 43.533 0.00 0 L +ATOM 16783 C C . SER L . 136 ? -61.078 -63.740 43.409 0.00 0 L +ATOM 16784 O O . SER L . 136 ? -60.093 -64.403 43.720 0.00 0 L +ATOM 16785 C CB . SER L . 136 ? -60.102 -61.629 42.523 0.00 0 L +ATOM 16786 O OG . SER L . 136 ? -60.590 -60.378 42.065 0.00 0 L +ATOM 16787 N N . VAL L . 137 ? -62.215 -64.260 42.972 0.00 0 L +ATOM 16788 C CA . VAL L . 137 ? -62.323 -65.648 42.547 0.00 0 L +ATOM 16789 C C . VAL L . 137 ? -62.299 -65.681 41.012 0.00 0 L +ATOM 16790 O O . VAL L . 137 ? -63.059 -64.966 40.349 0.00 0 L +ATOM 16791 C CB . VAL L . 137 ? -63.592 -66.328 43.112 0.00 0 L +ATOM 16792 C CG1 . VAL L . 137 ? -63.652 -67.794 42.695 0.00 0 L +ATOM 16793 C CG2 . VAL L . 137 ? -63.614 -66.217 44.628 0.00 0 L +ATOM 16794 N N . VAL L . 138 ? -61.409 -66.498 40.460 0.00 0 L +ATOM 16795 C CA . VAL L . 138 ? -61.190 -66.547 39.018 0.00 0 L +ATOM 16796 C C . VAL L . 138 ? -61.628 -67.894 38.474 0.00 0 L +ATOM 16797 O O . VAL L . 138 ? -61.460 -68.912 39.131 0.00 0 L +ATOM 16798 C CB . VAL L . 138 ? -59.707 -66.278 38.664 0.00 0 L +ATOM 16799 C CG1 . VAL L . 138 ? -59.443 -66.491 37.180 0.00 0 L +ATOM 16800 C CG2 . VAL L . 138 ? -59.318 -64.862 39.072 0.00 0 L +ATOM 16801 N N . CYS L . 139 ? -62.184 -67.887 37.270 0.00 0 L +ATOM 16802 C CA . CYS L . 139 ? -62.745 -69.087 36.662 0.00 0 L +ATOM 16803 C C . CYS L . 139 ? -62.365 -69.119 35.184 0.00 0 L +ATOM 16804 O O . CYS L . 139 ? -62.958 -68.414 34.366 0.00 0 L +ATOM 16805 C CB . CYS L . 139 ? -64.263 -69.072 36.843 0.00 0 L +ATOM 16806 S SG . CYS L . 139 ? -65.201 -70.478 36.214 0.00 0 L +ATOM 16807 N N . PHE L . 140 ? -61.352 -69.914 34.851 0.00 0 L +ATOM 16808 C CA . PHE L . 140 ? -60.976 -70.135 33.451 0.00 0 L +ATOM 16809 C C . PHE L . 140 ? -61.837 -71.226 32.812 0.00 0 L +ATOM 16810 O O . PHE L . 140 ? -62.009 -72.304 33.380 0.00 0 L +ATOM 16811 C CB . PHE L . 140 ? -59.504 -70.533 33.337 0.00 0 L +ATOM 16812 C CG . PHE L . 140 ? -58.543 -69.507 33.868 0.00 0 L +ATOM 16813 C CD1 . PHE L . 140 ? -58.558 -68.198 33.396 0.00 0 L +ATOM 16814 C CD2 . PHE L . 140 ? -57.595 -69.859 34.827 0.00 0 L +ATOM 16815 C CE1 . PHE L . 140 ? -57.660 -67.257 33.890 0.00 0 L +ATOM 16816 C CE2 . PHE L . 140 ? -56.691 -68.925 35.319 0.00 0 L +ATOM 16817 C CZ . PHE L . 140 ? -56.725 -67.623 34.851 0.00 0 L +ATOM 16818 N N . LEU L . 141 ? -62.396 -70.937 31.645 0.00 0 L +ATOM 16819 C CA . LEU L . 141 ? -62.965 -71.979 30.791 0.00 0 L +ATOM 16820 C C . LEU L . 141 ? -62.170 -71.967 29.482 0.00 0 L +ATOM 16821 O O . LEU L . 141 ? -62.347 -71.074 28.653 0.00 0 L +ATOM 16822 C CB . LEU L . 141 ? -64.452 -71.736 30.533 0.00 0 L +ATOM 16823 C CG . LEU L . 141 ? -65.272 -70.978 31.581 0.00 0 L +ATOM 16824 C CD1 . LEU L . 141 ? -66.504 -70.388 30.931 0.00 0 L +ATOM 16825 C CD2 . LEU L . 141 ? -65.720 -71.859 32.722 0.00 0 L +ATOM 16826 N N . ASN L . 142 ? -61.279 -72.946 29.318 0.00 0 L +ATOM 16827 C CA . ASN L . 142 ? -60.323 -72.961 28.195 0.00 0 L +ATOM 16828 C C . ASN L . 142 ? -60.659 -73.957 27.094 0.00 0 L +ATOM 16829 O O . ASN L . 142 ? -61.281 -74.986 27.352 0.00 0 L +ATOM 16830 C CB . ASN L . 142 ? -58.894 -73.212 28.699 0.00 0 L +ATOM 16831 C CG . ASN L . 142 ? -58.449 -72.180 29.716 0.00 0 L +ATOM 16832 O OD1 . ASN L . 142 ? -59.272 -71.468 30.277 0.00 0 L +ATOM 16833 N ND2 . ASN L . 142 ? -57.154 -72.090 29.956 -1.09 0 L +ATOM 16834 N N . ASN L . 143 ? -60.255 -73.619 25.870 0.00 0 L +ATOM 16835 C CA . ASN L . 143 ? -60.211 -74.550 24.729 0.00 0 L +ATOM 16836 C C . ASN L . 143 ? -61.526 -75.235 24.367 0.00 0 L +ATOM 16837 O O . ASN L . 143 ? -61.615 -76.458 24.320 0.00 0 L +ATOM 16838 C CB . ASN L . 143 ? -59.079 -75.563 24.917 0.00 0 L +ATOM 16839 C CG . ASN L . 143 ? -57.738 -74.890 25.153 0.00 0 L +ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L +ATOM 16841 N ND2 . ASN L . 143 ? -57.095 -74.460 24.075 -2.61 0 L +ATOM 16842 N N . PHE L . 144 ? -62.543 -74.434 24.092 0.00 0 L +ATOM 16843 C CA . PHE L . 144 ? -63.847 -74.956 23.709 0.00 0 L +ATOM 16844 C C . PHE L . 144 ? -64.292 -74.433 22.345 0.00 0 L +ATOM 16845 O O . PHE L . 144 ? -63.851 -73.382 21.888 0.00 0 L +ATOM 16846 C CB . PHE L . 144 ? -64.898 -74.626 24.786 0.00 0 L +ATOM 16847 C CG . PHE L . 144 ? -65.055 -73.154 25.065 0.00 0 L +ATOM 16848 C CD1 . PHE L . 144 ? -66.001 -72.398 24.375 0.00 0 L +ATOM 16849 C CD2 . PHE L . 144 ? -64.265 -72.525 26.015 0.00 0 L +ATOM 16850 C CE1 . PHE L . 144 ? -66.141 -71.035 24.616 0.00 0 L +ATOM 16851 C CE2 . PHE L . 144 ? -64.405 -71.165 26.269 0.00 0 L +ATOM 16852 C CZ . PHE L . 144 ? -65.345 -70.420 25.569 0.00 0 L +ATOM 16853 N N . TYR L . 145 ? -65.156 -75.195 21.697 0.00 0 L +ATOM 16854 C CA . TYR L . 145 ? -65.799 -74.803 20.459 0.00 0 L +ATOM 16855 C C . TYR L . 145 ? -67.170 -75.469 20.575 0.00 0 L +ATOM 16856 O O . TYR L . 145 ? -67.273 -76.535 21.189 0.00 0 L +ATOM 16857 C CB . TYR L . 145 ? -65.016 -75.301 19.216 0.00 0 L +ATOM 16858 C CG . TYR L . 145 ? -65.647 -74.809 17.926 0.00 0 L +ATOM 16859 C CD1 . TYR L . 145 ? -65.205 -73.630 17.311 0.00 0 L +ATOM 16860 C CD2 . TYR L . 145 ? -66.735 -75.489 17.350 0.00 0 L +ATOM 16861 C CE1 . TYR L . 145 ? -65.813 -73.150 16.158 0.00 0 L +ATOM 16862 C CE2 . TYR L . 145 ? -67.353 -75.012 16.205 0.00 0 L +ATOM 16863 C CZ . TYR L . 145 ? -66.890 -73.844 15.611 0.00 0 L +ATOM 16864 O OH . TYR L . 145 ? -67.510 -73.375 14.472 -4.29 0 L +ATOM 16865 N N . PRO L . 146 ? -68.239 -74.834 20.057 0.00 0 L +ATOM 16866 C CA . PRO L . 146 ? -68.321 -73.517 19.434 0.00 0 L +ATOM 16867 C C . PRO L . 146 ? -68.052 -72.341 20.376 0.00 0 L +ATOM 16868 O O . PRO L . 146 ? -67.768 -72.521 21.569 0.00 0 L +ATOM 16869 C CB . PRO L . 146 ? -69.768 -73.462 18.914 0.00 0 L +ATOM 16870 C CG . PRO L . 146 ? -70.515 -74.407 19.786 0.00 0 L +ATOM 16871 C CD . PRO L . 146 ? -69.547 -75.518 20.048 0.00 0 L +ATOM 16872 N N . LYS L . 147 ? -68.136 -71.150 19.785 -1.09 0 L +ATOM 16873 C CA . LYS L . 147 ? -67.975 -69.849 20.423 0.00 0 L +ATOM 16874 C C . LYS L . 147 ? -68.817 -69.707 21.704 0.00 0 L +ATOM 16875 O O . LYS L . 147 ? -68.286 -69.566 22.807 -6.43 0 L +ATOM 16876 C CB . LYS L . 147 ? -68.429 -68.805 19.397 0.00 0 L +ATOM 16877 C CG . LYS L . 147 ? -67.712 -67.473 19.412 0.00 0 L +ATOM 16878 C CD . LYS L . 147 ? -68.262 -66.585 18.306 0.00 0 L +ATOM 16879 C CE . LYS L . 147 ? -67.534 -65.257 18.287 0.00 0 L +ATOM 16880 N NZ . LYS L . 147 ? -68.067 -64.395 17.199 -2.77 0 L +ATOM 16881 N N . ASP L . 148 ? -70.135 -69.772 21.535 0.00 0 L +ATOM 16882 C CA . ASP L . 148 ? -71.086 -69.425 22.575 0.00 0 L +ATOM 16883 C C . ASP L . 148 ? -70.923 -70.210 23.850 0.00 0 L +ATOM 16884 O O . ASP L . 148 ? -70.748 -71.428 23.835 -3.21 0 L +ATOM 16885 C CB . ASP L . 148 ? -72.505 -69.560 22.045 0.00 0 L +ATOM 16886 C CG . ASP L . 148 ? -72.748 -68.661 20.856 0.00 0 L +ATOM 16887 O OD1 . ASP L . 148 ? -72.665 -67.423 21.024 -0.95 0 L +ATOM 16888 O OD2 . ASP L . 148 ? -72.989 -69.189 19.748 0.00 0 L +ATOM 16889 N N . ILE L . 149 ? -70.978 -69.488 24.960 -2.19 0 L +ATOM 16890 C CA . ILE L . 149 ? -70.866 -70.081 26.276 0.00 0 L +ATOM 16891 C C . ILE L . 149 ? -71.639 -69.197 27.241 0.00 0 L +ATOM 16892 O O . ILE L . 149 ? -71.977 -68.072 26.900 -2.69 0 L +ATOM 16893 C CB . ILE L . 149 ? -69.382 -70.263 26.678 0.00 0 L +ATOM 16894 C CG1 . ILE L . 149 ? -69.252 -71.245 27.854 0.00 0 L +ATOM 16895 C CG2 . ILE L . 149 ? -68.691 -68.909 26.890 0.00 0 L +ATOM 16896 C CD1 . ILE L . 149 ? -67.916 -71.952 27.918 0.00 0 L +ATOM 16897 N N . ASN L . 150 ? -71.937 -69.717 28.427 0.00 0 L +ATOM 16898 C CA . ASN L . 150 ? -72.700 -68.981 29.429 0.00 0 L +ATOM 16899 C C . ASN L . 150 ? -72.219 -69.298 30.834 0.00 0 L +ATOM 16900 O O . ASN L . 150 ? -72.148 -70.467 31.220 0.00 0 L +ATOM 16901 C CB . ASN L . 150 ? -74.184 -69.314 29.303 0.00 0 L +ATOM 16902 C CG . ASN L . 150 ? -75.073 -68.122 29.581 0.00 0 L +ATOM 16903 O OD1 . ASN L . 150 ? -75.211 -67.230 28.738 0.00 0 L +ATOM 16904 N ND2 . ASN L . 150 ? -75.692 -68.102 30.759 -3.45 0 L +ATOM 16905 N N . VAL L . 151 ? -71.884 -68.260 31.596 -0.84 0 L +ATOM 16906 C CA . VAL L . 151 ? -71.424 -68.449 32.977 0.00 0 L +ATOM 16907 C C . VAL L . 151 ? -72.416 -67.931 34.022 0.00 0 L +ATOM 16908 O O . VAL L . 151 ? -72.951 -66.820 33.911 0.00 0 L +ATOM 16909 C CB . VAL L . 151 ? -70.030 -67.847 33.214 0.00 0 L +ATOM 16910 C CG1 . VAL L . 151 ? -69.469 -68.313 34.544 0.00 0 L +ATOM 16911 C CG2 . VAL L . 151 ? -69.088 -68.265 32.104 0.00 0 L +ATOM 16912 N N . LYS L . 152 ? -72.684 -68.775 35.012 0.00 0 L +ATOM 16913 C CA . LYS L . 152 ? -73.462 -68.401 36.175 0.00 0 L +ATOM 16914 C C . LYS L . 152 ? -72.500 -68.406 37.329 0.00 0 L +ATOM 16915 O O . LYS L . 152 ? -71.686 -69.326 37.465 0.00 0 L +ATOM 16916 C CB . LYS L . 152 ? -74.540 -69.441 36.470 0.00 0 L +ATOM 16917 C CG . LYS L . 152 ? -75.951 -69.092 36.027 0.00 0 L +ATOM 16918 C CD . LYS L . 152 ? -76.958 -69.791 36.934 0.00 0 L +ATOM 16919 C CE . LYS L . 152 ? -78.131 -70.375 36.162 0.00 0 L +ATOM 16920 N NZ . LYS L . 152 ? -78.872 -69.373 35.347 -9.84 0 L +ATOM 16921 N N . TRP L . 153 ? -72.585 -67.388 38.171 -4.37 0 L +ATOM 16922 C CA . TRP L . 153 ? -71.889 -67.436 39.445 0.00 0 L +ATOM 16923 C C . TRP L . 153 ? -72.849 -67.746 40.556 0.00 0 L +ATOM 16924 O O . TRP L . 153 ? -73.989 -67.272 40.568 0.00 0 L +ATOM 16925 C CB . TRP L . 153 ? -71.152 -66.145 39.689 0.00 0 L +ATOM 16926 C CG . TRP L . 153 ? -69.776 -66.145 39.085 0.00 0 L +ATOM 16927 C CD1 . TRP L . 153 ? -69.381 -65.606 37.866 0.00 0 L +ATOM 16928 C CD2 . TRP L . 153 ? -68.551 -66.714 39.662 0.00 0 L +ATOM 16929 N NE1 . TRP L . 153 ? -68.036 -65.798 37.658 0.00 0 L +ATOM 16930 C CE2 . TRP L . 153 ? -67.481 -66.452 38.693 0.00 0 L +ATOM 16931 C CE3 . TRP L . 153 ? -68.245 -67.388 40.838 0.00 0 L +ATOM 16932 C CZ2 . TRP L . 153 ? -66.176 -66.848 38.917 0.00 0 L +ATOM 16933 C CZ3 . TRP L . 153 ? -66.921 -67.786 41.049 0.00 0 L +ATOM 16934 C CH2 . TRP L . 153 ? -65.912 -67.517 40.112 0.00 0 L +ATOM 16935 N N . LYS L . 154 ? -72.410 -68.582 41.486 0.00 0 L +ATOM 16936 C CA . LYS L . 154 ? -73.234 -68.924 42.631 0.00 0 L +ATOM 16937 C C . LYS L . 154 ? -72.446 -68.821 43.927 0.00 0 L +ATOM 16938 O O . LYS L . 154 ? -71.352 -69.399 44.058 0.00 0 L +ATOM 16939 C CB . LYS L . 154 ? -73.854 -70.309 42.474 0.00 0 L +ATOM 16940 C CG . LYS L . 154 ? -74.967 -70.366 41.443 0.00 0 L +ATOM 16941 C CD . LYS L . 154 ? -75.777 -71.647 41.534 0.00 0 L +ATOM 16942 C CE . LYS L . 154 ? -76.978 -71.577 40.605 0.00 0 L +ATOM 16943 N NZ . LYS L . 154 ? -78.107 -72.433 41.071 0.00 0 L +ATOM 16944 N N . ILE L . 155 ? -73.001 -68.057 44.870 0.00 0 L +ATOM 16945 C CA . ILE L . 155 ? -72.433 -67.941 46.207 0.00 0 L +ATOM 16946 C C . ILE L . 155 ? -73.384 -68.557 47.216 0.00 0 L +ATOM 16947 O O . ILE L . 155 ? -74.499 -68.073 47.389 -4.29 0 L +ATOM 16948 C CB . ILE L . 155 ? -72.166 -66.480 46.596 0.00 0 L +ATOM 16949 C CG1 . ILE L . 155 ? -71.334 -65.785 45.515 0.00 0 L +ATOM 16950 C CG2 . ILE L . 155 ? -71.471 -66.432 47.953 0.00 0 L +ATOM 16951 C CD1 . ILE L . 155 ? -71.201 -64.291 45.697 0.00 0 L +ATOM 16952 N N . ASP L . 156 ? -72.931 -69.617 47.881 0.00 0 L +ATOM 16953 C CA . ASP L . 156 ? -73.755 -70.360 48.850 0.00 0 L +ATOM 16954 C C . ASP L . 156 ? -75.105 -70.806 48.266 0.00 0 L +ATOM 16955 O O . ASP L . 156 ? -76.149 -70.677 48.902 -1.48 0 L +ATOM 16956 C CB . ASP L . 156 ? -73.945 -69.560 50.151 0.00 0 L +ATOM 16957 C CG . ASP L . 156 ? -72.677 -69.508 51.002 0.00 0 L +ATOM 16958 O OD1 . ASP L . 156 ? -71.775 -70.360 50.792 0.00 0 L +ATOM 16959 O OD2 . ASP L . 156 ? -72.584 -68.618 51.885 0.00 0 L +ATOM 16960 N N . GLY L . 157 ? -75.075 -71.318 47.042 -1.09 0 L +ATOM 16961 C CA . GLY L . 157 ? -76.262 -71.885 46.427 0.00 0 L +ATOM 16962 C C . GLY L . 157 ? -77.048 -70.959 45.517 0.00 0 L +ATOM 16963 O O . GLY L . 157 ? -77.753 -71.431 44.617 0.00 0 L +ATOM 16964 N N . SER L . 158 ? -76.951 -69.646 45.730 0.00 0 L +ATOM 16965 C CA . SER L . 158 ? -77.784 -68.729 44.948 0.00 0 L +ATOM 16966 C C . SER L . 158 ? -77.025 -67.897 43.917 0.00 0 L +ATOM 16967 O O . SER L . 158 ? -75.865 -67.536 44.118 0.00 0 L +ATOM 16968 C CB . SER L . 158 ? -78.672 -67.868 45.848 0.00 0 L +ATOM 16969 O OG . SER L . 158 ? -77.907 -67.179 46.806 0.00 0 L +ATOM 16970 N N . GLU L . 159 ? -77.705 -67.614 42.806 0.00 0 L +ATOM 16971 C CA . GLU L . 159 ? -77.117 -66.929 41.664 0.00 0 L +ATOM 16972 C C . GLU L . 159 ? -76.806 -65.496 42.007 0.00 0 L +ATOM 16973 O O . GLU L . 159 ? -77.607 -64.823 42.648 -1.21 0 L +ATOM 16974 C CB . GLU L . 159 ? -78.061 -66.972 40.462 0.00 0 L +ATOM 16975 C CG . GLU L . 159 ? -77.468 -66.362 39.199 0.00 0 L +ATOM 16976 C CD . GLU L . 159 ? -78.265 -66.689 37.954 0.00 0 L +ATOM 16977 O OE1 . GLU L . 159 ? -79.171 -67.549 38.039 0.00 0 L +ATOM 16978 O OE2 . GLU L . 159 ? -77.979 -66.092 36.889 -2.28 0 L +ATOM 16979 N N . ARG L . 160 ? -75.640 -65.035 41.574 0.00 0 L +ATOM 16980 C CA . ARG L . 160 ? -75.221 -63.674 41.836 0.00 0 L +ATOM 16981 C C . ARG L . 160 ? -74.500 -63.076 40.622 0.00 0 L +ATOM 16982 O O . ARG L . 160 ? -73.372 -63.463 40.317 -1.07 0 L +ATOM 16983 C CB . ARG L . 160 ? -74.321 -63.630 43.090 0.00 0 L +ATOM 16984 C CG . ARG L . 160 ? -74.992 -64.082 44.386 0.00 0 L +ATOM 16985 C CD . ARG L . 160 ? -75.776 -62.957 45.044 0.00 0 L +ATOM 16986 N NE . ARG L . 160 ? -77.181 -63.297 45.322 0.00 0 L +ATOM 16987 C CZ . ARG L . 160 ? -77.628 -63.916 46.418 0.00 0 L +ATOM 16988 N NH1 . ARG L . 160 ? -76.793 -64.311 47.371 -3.45 0 L +ATOM 16989 N NH2 . ARG L . 160 ? -78.923 -64.148 46.562 0.00 0 L +ATOM 16990 N N . GLN L . 161 ? -75.154 -62.148 39.924 -3.28 0 L +ATOM 16991 C CA . GLN L . 161 ? -74.490 -61.387 38.869 0.00 0 L +ATOM 16992 C C . GLN L . 161 ? -74.141 -60.022 39.413 0.00 0 L +ATOM 16993 O O . GLN L . 161 ? -75.035 -59.196 39.572 -0.54 0 L +ATOM 16994 C CB . GLN L . 161 ? -75.385 -61.188 37.636 0.00 0 L +ATOM 16995 C CG . GLN L . 161 ? -76.128 -62.417 37.131 0.00 0 L +ATOM 16996 C CD . GLN L . 161 ? -77.630 -62.317 37.335 0.00 0 L +ATOM 16997 O OE1 . GLN L . 161 ? -78.148 -61.269 37.726 0.00 0 L +ATOM 16998 N NE2 . GLN L . 161 ? -78.339 -63.407 37.060 -0.84 0 L +ATOM 16999 N N . ASN L . 162 ? -72.868 -59.768 39.711 -1.09 0 L +ATOM 17000 C CA . ASN L . 162 ? -72.478 -58.425 40.160 0.00 0 L +ATOM 17001 C C . ASN L . 162 ? -71.035 -57.986 39.951 0.00 0 L +ATOM 17002 O O . ASN L . 162 ? -70.749 -57.245 39.009 -0.14 0 L +ATOM 17003 C CB . ASN L . 162 ? -72.914 -58.154 41.601 0.00 0 L +ATOM 17004 C CG . ASN L . 162 ? -73.918 -57.016 41.707 0.00 0 L +ATOM 17005 O OD1 . ASN L . 162 ? -74.177 -56.295 40.731 -4.69 0 L +ATOM 17006 N ND2 . ASN L . 162 ? -74.477 -56.835 42.905 0.00 0 L +ATOM 17007 N N . GLY L . 163 ? -70.132 -58.411 40.830 -2.19 0 L +ATOM 17008 C CA . GLY L . 163 ? -68.735 -58.000 40.718 0.00 0 L +ATOM 17009 C C . GLY L . 163 ? -68.001 -58.906 39.760 0.00 0 L +ATOM 17010 O O . GLY L . 163 ? -66.841 -59.260 39.999 -1.07 0 L +ATOM 17011 N N . VAL L . 164 ? -68.696 -59.284 38.683 0.00 0 L +ATOM 17012 C CA . VAL L . 164 ? -68.216 -60.245 37.691 0.00 0 L +ATOM 17013 C C . VAL L . 164 ? -67.606 -59.493 36.507 0.00 0 L +ATOM 17014 O O . VAL L . 164 ? -68.166 -58.504 36.036 -0.95 0 L +ATOM 17015 C CB . VAL L . 164 ? -69.363 -61.142 37.149 0.00 0 L +ATOM 17016 C CG1 . VAL L . 164 ? -68.813 -62.277 36.305 0.00 0 L +ATOM 17017 C CG2 . VAL L . 164 ? -70.207 -61.720 38.265 0.00 0 L +ATOM 17018 N N . LEU L . 165 ? -66.455 -59.957 36.037 0.00 0 L +ATOM 17019 C CA . LEU L . 165 ? -65.870 -59.446 34.799 0.00 0 L +ATOM 17020 C C . LEU L . 165 ? -65.343 -60.576 33.907 0.00 0 L +ATOM 17021 O O . LEU L . 165 ? -64.531 -61.417 34.333 -1.07 0 L +ATOM 17022 C CB . LEU L . 165 ? -64.813 -58.355 35.061 0.00 0 L +ATOM 17023 C CG . LEU L . 165 ? -65.372 -56.932 35.276 0.00 0 L +ATOM 17024 C CD1 . LEU L . 165 ? -64.254 -55.932 35.504 0.00 0 L +ATOM 17025 C CD2 . LEU L . 165 ? -66.251 -56.454 34.125 0.00 0 L +ATOM 17026 N N . ASN L . 166 ? -65.841 -60.585 32.675 0.00 0 L +ATOM 17027 C CA . ASN L . 166 ? -65.553 -61.627 31.707 0.00 0 L +ATOM 17028 C C . ASN L . 166 ? -64.647 -61.139 30.579 0.00 0 L +ATOM 17029 O O . ASN L . 166 ? -64.730 -59.985 30.156 -3.62 0 L +ATOM 17030 C CB . ASN L . 166 ? -66.868 -62.144 31.128 0.00 0 L +ATOM 17031 C CG . ASN L . 166 ? -67.719 -62.849 32.158 0.00 0 L +ATOM 17032 O OD1 . ASN L . 166 ? -67.238 -63.220 33.221 0.00 0 L +ATOM 17033 N ND2 . ASN L . 166 ? -68.984 -63.056 31.840 0.00 0 L +ATOM 17034 N N . SER L . 167 ? -63.780 -62.019 30.096 0.00 0 L +ATOM 17035 C CA . SER L . 167 ? -62.934 -61.699 28.953 0.00 0 L +ATOM 17036 C C . SER L . 167 ? -62.822 -62.908 28.039 0.00 0 L +ATOM 17037 O O . SER L . 167 ? -62.640 -64.033 28.511 0.00 0 L +ATOM 17038 C CB . SER L . 167 ? -61.548 -61.241 29.413 0.00 0 L +ATOM 17039 O OG . SER L . 167 ? -60.741 -60.865 28.309 -0.40 0 L +ATOM 17040 N N . TRP L . 168 ? -62.945 -62.673 26.736 0.00 0 L +ATOM 17041 C CA . TRP L . 168 ? -62.829 -63.736 25.739 0.00 0 L +ATOM 17042 C C . TRP L . 168 ? -61.638 -63.504 24.865 0.00 0 L +ATOM 17043 O O . TRP L . 168 ? -61.349 -62.370 24.482 -2.28 0 L +ATOM 17044 C CB . TRP L . 168 ? -64.063 -63.788 24.862 0.00 0 L +ATOM 17045 C CG . TRP L . 168 ? -65.362 -63.965 25.599 0.00 0 L +ATOM 17046 C CD1 . TRP L . 168 ? -66.089 -65.141 25.768 0.00 0 L +ATOM 17047 C CD2 . TRP L . 168 ? -66.156 -62.928 26.275 0.00 0 L +ATOM 17048 N NE1 . TRP L . 168 ? -67.235 -64.913 26.488 -2.61 0 L +ATOM 17049 C CE2 . TRP L . 168 ? -67.339 -63.612 26.825 0.00 0 L +ATOM 17050 C CE3 . TRP L . 168 ? -66.011 -61.555 26.479 0.00 0 L +ATOM 17051 C CZ2 . TRP L . 168 ? -68.315 -62.934 27.537 0.00 0 L +ATOM 17052 C CZ3 . TRP L . 168 ? -67.004 -60.884 27.200 0.00 0 L +ATOM 17053 C CH2 . TRP L . 168 ? -68.128 -61.559 27.714 0.00 0 L +ATOM 17054 N N . THR L . 169 ? -60.932 -64.576 24.532 0.00 0 L +ATOM 17055 C CA . THR L . 169 ? -59.876 -64.503 23.535 0.00 0 L +ATOM 17056 C C . THR L . 169 ? -60.534 -64.652 22.176 0.00 0 L +ATOM 17057 O O . THR L . 169 ? -61.705 -65.030 22.083 -7.50 0 L +ATOM 17058 C CB . THR L . 169 ? -58.883 -65.659 23.681 0.00 0 L +ATOM 17059 O OG1 . THR L . 169 ? -59.602 -66.893 23.567 -3.21 0 L +ATOM 17060 C CG2 . THR L . 169 ? -58.160 -65.606 25.017 0.00 0 L +ATOM 17061 N N . ASP L . 170 ? -59.781 -64.341 21.125 -1.09 0 L +ATOM 17062 C CA . ASP L . 170 ? -60.198 -64.655 19.757 0.00 0 L +ATOM 17063 C C . ASP L . 170 ? -60.000 -66.141 19.496 0.00 0 L +ATOM 17064 O O . ASP L . 170 ? -59.364 -66.839 20.296 0.00 0 L +ATOM 17065 C CB . ASP L . 170 ? -59.365 -63.866 18.744 0.00 0 L +ATOM 17066 C CG . ASP L . 170 ? -59.393 -62.381 18.996 0.00 0 L +ATOM 17067 O OD1 . ASP L . 170 ? -60.504 -61.845 19.209 -0.54 0 L +ATOM 17068 O OD2 . ASP L . 170 ? -58.305 -61.756 18.974 -1.88 0 L +ATOM 17069 N N . GLN L . 171 ? -60.530 -66.622 18.373 -3.28 0 L +ATOM 17070 C CA . GLN L . 171 ? -60.264 -67.987 17.943 0.00 0 L +ATOM 17071 C C . GLN L . 171 ? -58.755 -68.217 17.901 0.00 0 L +ATOM 17072 O O . GLN L . 171 ? -58.017 -67.401 17.354 -1.21 0 L +ATOM 17073 C CB . GLN L . 171 ? -60.912 -68.264 16.584 0.00 0 L +ATOM 17074 C CG . GLN L . 171 ? -60.801 -69.711 16.116 0.00 0 L +ATOM 17075 C CD . GLN L . 171 ? -61.936 -70.132 15.189 0.00 0 L +ATOM 17076 O OE1 . GLN L . 171 ? -62.468 -71.237 15.304 0.00 0 L +ATOM 17077 N NE2 . GLN L . 171 ? -62.311 -69.252 14.269 0.00 0 L +ATOM 17078 N N . ASP L . 172 ? -58.307 -69.300 18.531 0.00 0 L +ATOM 17079 C CA . ASP L . 172 ? -56.907 -69.710 18.488 0.00 0 L +ATOM 17080 C C . ASP L . 172 ? -56.598 -70.229 17.080 0.00 0 L +ATOM 17081 O O . ASP L . 172 ? -57.288 -71.119 16.574 -1.07 0 L +ATOM 17082 C CB . ASP L . 172 ? -56.645 -70.803 19.531 0.00 0 L +ATOM 17083 C CG . ASP L . 172 ? -55.160 -71.057 19.764 0.00 0 L +ATOM 17084 O OD1 . ASP L . 172 ? -54.634 -72.083 19.283 -1.48 0 L +ATOM 17085 O OD2 . ASP L . 172 ? -54.514 -70.230 20.436 0.00 0 L +ATOM 17086 N N . SER L . 173 ? -55.579 -69.661 16.440 -2.19 0 L +ATOM 17087 C CA . SER L . 173 ? -55.240 -70.030 15.059 0.00 0 L +ATOM 17088 C C . SER L . 173 ? -54.585 -71.406 15.001 0.00 0 L +ATOM 17089 O O . SER L . 173 ? -54.738 -72.129 14.019 0.00 0 L +ATOM 17090 C CB . SER L . 173 ? -54.331 -68.982 14.419 0.00 0 L +ATOM 17091 O OG . SER L . 173 ? -53.254 -68.667 15.283 -0.14 0 L +ATOM 17092 N N . LYS L . 174 ? -53.875 -71.762 16.069 0.00 0 L +ATOM 17093 C CA . LYS L . 174 ? -53.197 -73.052 16.178 0.00 0 L +ATOM 17094 C C . LYS L . 174 ? -54.162 -74.248 16.296 0.00 0 L +ATOM 17095 O O . LYS L . 174 ? -53.846 -75.333 15.819 0.00 0 L +ATOM 17096 C CB . LYS L . 174 ? -52.234 -73.030 17.371 0.00 0 L +ATOM 17097 C CG . LYS L . 174 ? -51.088 -74.026 17.307 0.00 0 L +ATOM 17098 C CD . LYS L . 174 ? -49.779 -73.357 16.913 0.00 0 L +ATOM 17099 C CE . LYS L . 174 ? -48.630 -74.357 16.901 0.00 0 L +ATOM 17100 N NZ . LYS L . 174 ? -47.317 -73.683 16.709 0.00 0 L +ATOM 17101 N N . ASP L . 175 ? -55.325 -74.055 16.927 0.00 0 L +ATOM 17102 C CA . ASP L . 175 ? -56.284 -75.159 17.151 0.00 0 L +ATOM 17103 C C . ASP L . 175 ? -57.785 -74.828 16.999 0.00 0 L +ATOM 17104 O O . ASP L . 175 ? -58.629 -75.704 17.191 -1.48 0 L +ATOM 17105 C CB . ASP L . 175 ? -56.028 -75.835 18.509 0.00 0 L +ATOM 17106 C CG . ASP L . 175 ? -56.571 -75.031 19.692 0.00 0 L +ATOM 17107 O OD1 . ASP L . 175 ? -57.347 -74.062 19.489 0.00 0 L +ATOM 17108 O OD2 . ASP L . 175 ? -56.215 -75.381 20.840 0.00 0 L +ATOM 17109 N N . SER L . 176 ? -58.113 -73.575 16.684 0.00 0 L +ATOM 17110 C CA . SER L . 176 ? -59.505 -73.159 16.382 0.00 0 L +ATOM 17111 C C . SER L . 176 ? -60.463 -73.136 17.585 0.00 0 L +ATOM 17112 O O . SER L . 176 ? -61.669 -72.966 17.418 0.00 0 L +ATOM 17113 C CB . SER L . 176 ? -60.100 -73.996 15.238 0.00 0 L +ATOM 17114 O OG . SER L . 176 ? -59.467 -73.695 14.008 -6.17 0 L +ATOM 17115 N N . THR L . 177 ? -59.922 -73.303 18.788 0.00 0 L +ATOM 17116 C CA . THR L . 177 ? -60.733 -73.260 20.005 0.00 0 L +ATOM 17117 C C . THR L . 177 ? -60.797 -71.847 20.577 0.00 0 L +ATOM 17118 O O . THR L . 177 ? -59.996 -70.983 20.223 0.00 0 L +ATOM 17119 C CB . THR L . 177 ? -60.209 -74.223 21.104 0.00 0 L +ATOM 17120 O OG1 . THR L . 177 ? -58.943 -73.766 21.607 0.00 0 L +ATOM 17121 C CG2 . THR L . 177 ? -60.079 -75.641 20.581 0.00 0 L +ATOM 17122 N N . TYR L . 178 ? -61.749 -71.633 21.476 0.00 0 L +ATOM 17123 C CA . TYR L . 178 ? -61.912 -70.350 22.157 0.00 0 L +ATOM 17124 C C . TYR L . 178 ? -61.645 -70.478 23.645 0.00 0 L +ATOM 17125 O O . TYR L . 178 ? -61.734 -71.562 24.208 0.00 0 L +ATOM 17126 C CB . TYR L . 178 ? -63.327 -69.820 21.950 0.00 0 L +ATOM 17127 C CG . TYR L . 178 ? -63.631 -69.408 20.532 0.00 0 L +ATOM 17128 C CD1 . TYR L . 178 ? -63.657 -68.069 20.175 0.00 0 L +ATOM 17129 C CD2 . TYR L . 178 ? -63.902 -70.356 19.550 0.00 0 L +ATOM 17130 C CE1 . TYR L . 178 ? -63.946 -67.679 18.878 0.00 0 L +ATOM 17131 C CE2 . TYR L . 178 ? -64.191 -69.975 18.247 0.00 0 L +ATOM 17132 C CZ . TYR L . 178 ? -64.214 -68.635 17.916 0.00 0 L +ATOM 17133 O OH . TYR L . 178 ? -64.501 -68.242 16.630 0.00 0 L +ATOM 17134 N N . SER L . 179 ? -61.316 -69.368 24.285 0.00 0 L +ATOM 17135 C CA . SER L . 179 ? -61.211 -69.366 25.731 0.00 0 L +ATOM 17136 C C . SER L . 179 ? -61.885 -68.154 26.388 0.00 0 L +ATOM 17137 O O . SER L . 179 ? -62.122 -67.125 25.740 0.00 0 L +ATOM 17138 C CB . SER L . 179 ? -59.758 -69.551 26.161 0.00 0 L +ATOM 17139 O OG . SER L . 179 ? -59.323 -70.851 25.802 0.00 0 L +ATOM 17140 N N . MET L . 180 ? -62.217 -68.299 27.665 0.00 0 L +ATOM 17141 C CA . MET L . 180 ? -62.963 -67.281 28.392 0.00 0 L +ATOM 17142 C C . MET L . 180 ? -62.411 -67.210 29.783 0.00 0 L +ATOM 17143 O O . MET L . 180 ? -61.802 -68.168 30.246 0.00 0 L +ATOM 17144 C CB . MET L . 180 ? -64.438 -67.646 28.478 0.00 0 L +ATOM 17145 C CG . MET L . 180 ? -65.314 -66.526 28.989 0.00 0 L +ATOM 17146 S SD . MET L . 180 ? -66.873 -67.163 29.606 0.00 0 L +ATOM 17147 C CE . MET L . 180 ? -67.794 -65.636 29.800 0.00 0 L +ATOM 17148 N N . SER L . 181 ? -62.621 -66.078 30.448 0.00 0 L +ATOM 17149 C CA . SER L . 181 ? -62.137 -65.903 31.807 0.00 0 L +ATOM 17150 C C . SER L . 181 ? -63.082 -65.051 32.638 0.00 0 L +ATOM 17151 O O . SER L . 181 ? -63.169 -63.839 32.426 -1.07 0 L +ATOM 17152 C CB . SER L . 181 ? -60.747 -65.293 31.785 0.00 0 L +ATOM 17153 O OG . SER L . 181 ? -60.212 -65.233 33.087 -1.07 0 L +ATOM 17154 N N . SER L . 182 ? -63.766 -65.693 33.588 0.00 0 L +ATOM 17155 C CA . SER L . 182 ? -64.764 -65.044 34.447 0.00 0 L +ATOM 17156 C C . SER L . 182 ? -64.248 -64.796 35.870 0.00 0 L +ATOM 17157 O O . SER L . 182 ? -63.740 -65.712 36.526 0.00 0 L +ATOM 17158 C CB . SER L . 182 ? -66.020 -65.897 34.504 0.00 0 L +ATOM 17159 O OG . SER L . 182 ? -67.155 -65.095 34.711 0.00 0 L +ATOM 17160 N N . THR L . 183 ? -64.393 -63.558 36.347 0.00 0 L +ATOM 17161 C CA . THR L . 183 ? -63.789 -63.139 37.626 0.00 0 L +ATOM 17162 C C . THR L . 183 ? -64.746 -62.409 38.550 0.00 0 L +ATOM 17163 O O . THR L . 183 ? -65.144 -61.282 38.265 0.00 0 L +ATOM 17164 C CB . THR L . 183 ? -62.592 -62.204 37.403 0.00 0 L +ATOM 17165 O OG1 . THR L . 183 ? -61.744 -62.754 36.391 -1.48 0 L +ATOM 17166 C CG2 . THR L . 183 ? -61.813 -62.030 38.693 0.00 0 L +ATOM 17167 N N . LEU L . 184 ? -65.088 -63.046 39.667 0.00 0 L +ATOM 17168 C CA . LEU L . 184 ? -65.945 -62.422 40.674 0.00 0 L +ATOM 17169 C C . LEU L . 184 ? -65.088 -61.714 41.716 0.00 0 L +ATOM 17170 O O . LEU L . 184 ? -64.185 -62.312 42.304 0.00 0 L +ATOM 17171 C CB . LEU L . 184 ? -66.868 -63.448 41.334 0.00 0 L +ATOM 17172 C CG . LEU L . 184 ? -67.875 -62.925 42.359 0.00 0 L +ATOM 17173 C CD1 . LEU L . 184 ? -68.999 -62.114 41.715 0.00 0 L +ATOM 17174 C CD2 . LEU L . 184 ? -68.442 -64.094 43.139 0.00 0 L +ATOM 17175 N N . THR L . 185 ? -65.364 -60.430 41.920 0.00 0 L +ATOM 17176 C CA . THR L . 185 ? -64.575 -59.634 42.844 0.00 0 L +ATOM 17177 C C . THR L . 185 ? -65.468 -59.010 43.891 0.00 0 L +ATOM 17178 O O . THR L . 185 ? -66.416 -58.298 43.574 0.00 0 L +ATOM 17179 C CB . THR L . 185 ? -63.771 -58.536 42.126 0.00 0 L +ATOM 17180 O OG1 . THR L . 185 ? -63.109 -59.104 40.989 0.00 0 L +ATOM 17181 C CG2 . THR L . 185 ? -62.726 -57.936 43.060 0.00 0 L +ATOM 17182 N N . LEU L . 186 ? -65.162 -59.310 45.143 0.00 0 L +ATOM 17183 C CA . LEU L . 186 ? -65.836 -58.712 46.270 0.00 0 L +ATOM 17184 C C . LEU L . 186 ? -64.789 -57.993 47.111 0.00 0 L +ATOM 17185 O O . LEU L . 186 ? -63.593 -57.981 46.778 0.00 0 L +ATOM 17186 C CB . LEU L . 186 ? -66.510 -59.793 47.105 0.00 0 L +ATOM 17187 C CG . LEU L . 186 ? -67.285 -60.881 46.359 0.00 0 L +ATOM 17188 C CD1 . LEU L . 186 ? -67.728 -62.001 47.295 0.00 0 L +ATOM 17189 C CD2 . LEU L . 186 ? -68.466 -60.288 45.620 0.00 0 L +ATOM 17190 N N . THR L . 187 ? -65.247 -57.372 48.191 0.00 0 L +ATOM 17191 C CA . THR L . 187 ? -64.349 -56.924 49.239 0.00 0 L +ATOM 17192 C C . THR L . 187 ? -63.990 -58.178 50.041 0.00 0 L +ATOM 17193 O O . THR L . 187 ? -64.701 -59.182 49.957 0.00 0 L +ATOM 17194 C CB . THR L . 187 ? -65.053 -55.930 50.163 0.00 0 L +ATOM 17195 O OG1 . THR L . 187 ? -66.170 -56.582 50.780 -2.55 0 L +ATOM 17196 C CG2 . THR L . 187 ? -65.535 -54.716 49.376 0.00 0 L +ATOM 17197 N N . LYS L . 188 ? -62.901 -58.129 50.807 0.00 0 L +ATOM 17198 C CA . LYS L . 188 ? -62.565 -59.233 51.707 0.00 0 L +ATOM 17199 C C . LYS L . 188 ? -63.727 -59.532 52.670 0.00 0 L +ATOM 17200 O O . LYS L . 188 ? -64.148 -60.682 52.820 0.00 0 L +ATOM 17201 C CB . LYS L . 188 ? -61.261 -58.945 52.470 0.00 0 L +ATOM 17202 C CG . LYS L . 188 ? -60.925 -59.960 53.551 0.00 0 L +ATOM 17203 C CD . LYS L . 188 ? -59.422 -60.125 53.728 0.00 0 L +ATOM 17204 C CE . LYS L . 188 ? -58.806 -59.060 54.632 0.00 0 L +ATOM 17205 N NZ . LYS L . 188 ? -59.272 -59.144 56.043 0.00 0 L +ATOM 17206 N N . ASP L . 189 ? -64.260 -58.482 53.288 0.00 0 L +ATOM 17207 C CA . ASP L . 189 ? -65.295 -58.631 54.300 0.00 0 L +ATOM 17208 C C . ASP L . 189 ? -66.536 -59.291 53.739 0.00 0 L +ATOM 17209 O O . ASP L . 189 ? -67.073 -60.199 54.363 0.00 0 L +ATOM 17210 C CB . ASP L . 189 ? -65.602 -57.289 54.962 0.00 0 L +ATOM 17211 C CG . ASP L . 189 ? -64.412 -56.757 55.769 0.00 0 L +ATOM 17212 O OD1 . ASP L . 189 ? -63.763 -55.786 55.311 -2.69 0 L +ATOM 17213 O OD2 . ASP L . 189 ? -64.102 -57.328 56.847 0.00 0 L +ATOM 17214 N N . GLU L . 190 ? -66.968 -58.871 52.549 -1.09 0 L +ATOM 17215 C CA . GLU L . 190 ? -68.071 -59.554 51.865 0.00 0 L +ATOM 17216 C C . GLU L . 190 ? -67.736 -61.014 51.576 0.00 0 L +ATOM 17217 O O . GLU L . 190 ? -68.534 -61.921 51.846 0.00 0 L +ATOM 17218 C CB . GLU L . 190 ? -68.472 -58.838 50.581 0.00 0 L +ATOM 17219 C CG . GLU L . 190 ? -69.783 -58.082 50.707 0.00 0 L +ATOM 17220 C CD . GLU L . 190 ? -70.992 -58.997 50.862 0.00 0 L +ATOM 17221 O OE1 . GLU L . 190 ? -70.895 -60.221 50.609 -2.55 0 L +ATOM 17222 O OE2 . GLU L . 190 ? -72.060 -58.484 51.242 0.00 0 L +ATOM 17223 N N . TYR L . 191 ? -66.536 -61.228 51.050 0.00 0 L +ATOM 17224 C CA . TYR L . 191 ? -66.051 -62.561 50.761 0.00 0 L +ATOM 17225 C C . TYR L . 191 ? -66.114 -63.434 52.005 0.00 0 L +ATOM 17226 O O . TYR L . 191 ? -66.488 -64.610 51.928 0.00 0 L +ATOM 17227 C CB . TYR L . 191 ? -64.621 -62.491 50.207 0.00 0 L +ATOM 17228 C CG . TYR L . 191 ? -63.926 -63.821 50.037 0.00 0 L +ATOM 17229 C CD1 . TYR L . 191 ? -64.292 -64.694 49.019 0.00 0 L +ATOM 17230 C CD2 . TYR L . 191 ? -62.893 -64.203 50.893 0.00 0 L +ATOM 17231 C CE1 . TYR L . 191 ? -63.654 -65.915 48.867 0.00 0 L +ATOM 17232 C CE2 . TYR L . 191 ? -62.248 -65.421 50.741 0.00 0 L +ATOM 17233 C CZ . TYR L . 191 ? -62.629 -66.266 49.727 0.00 0 L +ATOM 17234 O OH . TYR L . 191 ? -62.005 -67.472 49.573 -2.14 0 L +ATOM 17235 N N . GLU L . 192 ? -65.767 -62.861 53.155 0.00 0 L +ATOM 17236 C CA . GLU L . 192 ? -65.647 -63.665 54.376 0.00 0 L +ATOM 17237 C C . GLU L . 192 ? -66.987 -63.899 55.094 0.00 0 L +ATOM 17238 O O . GLU L . 192 ? -67.019 -64.362 56.228 0.00 0 L +ATOM 17239 C CB . GLU L . 192 ? -64.556 -63.107 55.294 0.00 0 L +ATOM 17240 C CG . GLU L . 192 ? -63.162 -63.324 54.718 0.00 0 L +ATOM 17241 C CD . GLU L . 192 ? -62.035 -62.742 55.563 0.00 0 L +ATOM 17242 O OE1 . GLU L . 192 ? -62.283 -61.838 56.392 -1.62 0 L +ATOM 17243 O OE2 . GLU L . 192 ? -60.880 -63.192 55.388 0.00 0 L +ATOM 17244 N N . ARG L . 193 ? -68.079 -63.613 54.389 0.00 0 L +ATOM 17245 C CA . ARG L . 193 ? -69.427 -63.805 54.890 0.00 0 L +ATOM 17246 C C . ARG L . 193 ? -70.145 -64.885 54.127 0.00 0 L +ATOM 17247 O O . ARG L . 193 ? -71.359 -64.978 54.197 0.00 0 L +ATOM 17248 C CB . ARG L . 193 ? -70.232 -62.518 54.722 0.00 0 L +ATOM 17249 C CG . ARG L . 193 ? -69.905 -61.426 55.717 0.00 0 L +ATOM 17250 C CD . ARG L . 193 ? -70.330 -60.083 55.172 0.00 0 L +ATOM 17251 N NE . ARG L . 193 ? -70.682 -59.177 56.251 -1.51 0 L +ATOM 17252 C CZ . ARG L . 193 ? -71.908 -59.062 56.755 0.00 0 L +ATOM 17253 N NH1 . ARG L . 193 ? -72.915 -59.793 56.287 -1.01 0 L +ATOM 17254 N NH2 . ARG L . 193 ? -72.129 -58.202 57.731 0.00 0 L +ATOM 17255 N N . HIS L . 194 ? -69.415 -65.671 53.353 0.00 0 L +ATOM 17256 C CA . HIS L . 194 ? -70.015 -66.760 52.576 0.00 0 L +ATOM 17257 C C . HIS L . 194 ? -69.046 -67.913 52.516 0.00 0 L +ATOM 17258 O O . HIS L . 194 ? -67.844 -67.746 52.796 0.00 0 L +ATOM 17259 C CB . HIS L . 194 ? -70.412 -66.285 51.183 0.00 0 L +ATOM 17260 C CG . HIS L . 194 ? -71.154 -64.961 51.175 0.00 0 L +ATOM 17261 N ND1 . HIS L . 194 ? -72.476 -64.864 51.436 -3.70 0 L +ATOM 17262 C CD2 . HIS L . 194 ? -70.701 -63.657 50.940 0.00 0 L +ATOM 17263 C CE1 . HIS L . 194 ? -72.851 -63.571 51.371 0.00 0 L +ATOM 17264 N NE2 . HIS L . 194 ? -71.761 -62.833 51.070 -3.28 0 L +ATOM 17265 N N . ASN L . 195 ? -69.551 -69.101 52.185 0.00 0 L +ATOM 17266 C CA . ASN L . 195 ? -68.716 -70.297 52.228 0.00 0 L +ATOM 17267 C C . ASN L . 195 ? -68.325 -70.828 50.859 0.00 0 L +ATOM 17268 O O . ASN L . 195 ? -67.146 -70.913 50.551 0.00 0 L +ATOM 17269 C CB . ASN L . 195 ? -69.354 -71.397 53.086 0.00 0 L +ATOM 17270 C CG . ASN L . 195 ? -68.496 -72.658 53.163 0.00 0 L +ATOM 17271 O OD1 . ASN L . 195 ? -67.262 -72.611 53.346 0.00 0 L +ATOM 17272 N ND2 . ASN L . 195 ? -69.151 -73.803 53.021 -5.21 0 L +ATOM 17273 N N . SER L . 196 ? -69.311 -71.179 50.046 0.00 0 L +ATOM 17274 C CA . SER L . 196 ? -69.046 -71.798 48.752 0.00 0 L +ATOM 17275 C C . SER L . 196 ? -69.232 -70.836 47.576 0.00 0 L +ATOM 17276 O O . SER L . 196 ? -70.192 -70.058 47.520 0.00 0 L +ATOM 17277 C CB . SER L . 196 ? -69.917 -73.041 48.564 0.00 0 L +ATOM 17278 O OG . SER L . 196 ? -71.231 -72.701 48.137 -1.62 0 L +ATOM 17279 N N . TYR L . 197 ? -68.296 -70.909 46.638 0.00 0 L +ATOM 17280 C CA . TYR L . 197 ? -68.346 -70.131 45.414 0.00 0 L +ATOM 17281 C C . TYR L . 197 ? -68.302 -71.097 44.257 0.00 0 L +ATOM 17282 O O . TYR L . 197 ? -67.511 -72.038 44.268 0.00 0 L +ATOM 17283 C CB . TYR L . 197 ? -67.176 -69.154 45.362 0.00 0 L +ATOM 17284 C CG . TYR L . 197 ? -67.220 -68.147 46.486 0.00 0 L +ATOM 17285 C CD1 . TYR L . 197 ? -66.720 -68.469 47.752 0.00 0 L +ATOM 17286 C CD2 . TYR L . 197 ? -67.787 -66.884 46.295 0.00 0 L +ATOM 17287 C CE1 . TYR L . 197 ? -66.763 -67.556 48.794 0.00 0 L +ATOM 17288 C CE2 . TYR L . 197 ? -67.844 -65.966 47.333 0.00 0 L +ATOM 17289 C CZ . TYR L . 197 ? -67.326 -66.305 48.581 0.00 0 L +ATOM 17290 O OH . TYR L . 197 ? -67.372 -65.406 49.618 0.00 0 L +ATOM 17291 N N . THR L . 198 ? -69.158 -70.857 43.267 0.00 0 L +ATOM 17292 C CA . THR L . 198 ? -69.411 -71.805 42.190 0.00 0 L +ATOM 17293 C C . THR L . 198 ? -69.498 -71.103 40.845 0.00 0 L +ATOM 17294 O O . THR L . 198 ? -70.252 -70.139 40.708 0.00 0 L +ATOM 17295 C CB . THR L . 198 ? -70.753 -72.519 42.450 0.00 0 L +ATOM 17296 O OG1 . THR L . 198 ? -70.639 -73.325 43.627 0.00 0 L +ATOM 17297 C CG2 . THR L . 198 ? -71.184 -73.388 41.267 0.00 0 L +ATOM 17298 N N . CYS L . 199 ? -68.743 -71.566 39.847 0.00 0 L +ATOM 17299 C CA . CYS L . 199 ? -69.044 -71.156 38.462 0.00 0 L +ATOM 17300 C C . CYS L . 199 ? -69.639 -72.277 37.639 0.00 0 L +ATOM 17301 O O . CYS L . 199 ? -69.155 -73.409 37.669 0.00 0 L +ATOM 17302 C CB . CYS L . 199 ? -67.882 -70.448 37.728 0.00 0 L +ATOM 17303 S SG . CYS L . 199 ? -66.233 -71.163 37.861 0.00 0 L +ATOM 17304 N N . GLU L . 200 ? -70.709 -71.938 36.924 0.00 0 L +ATOM 17305 C CA . GLU L . 200 ? -71.452 -72.885 36.101 0.00 0 L +ATOM 17306 C C . GLU L . 200 ? -71.407 -72.515 34.626 0.00 0 L +ATOM 17307 O O . GLU L . 200 ? -72.094 -71.592 34.183 0.00 0 L +ATOM 17308 C CB . GLU L . 200 ? -72.905 -72.995 36.571 0.00 0 L +ATOM 17309 C CG . GLU L . 200 ? -73.057 -73.703 37.907 0.00 0 L +ATOM 17310 C CD . GLU L . 200 ? -74.504 -73.845 38.353 0.00 0 L +ATOM 17311 O OE1 . GLU L . 200 ? -75.427 -73.684 37.513 -4.29 0 L +ATOM 17312 O OE2 . GLU L . 200 ? -74.715 -74.124 39.554 0.00 0 L +ATOM 17313 N N . ALA L . 201 ? -70.591 -73.248 33.876 0.00 0 L +ATOM 17314 C CA . ALA L . 201 ? -70.506 -73.089 32.432 0.00 0 L +ATOM 17315 C C . ALA L . 201 ? -71.562 -73.956 31.783 0.00 0 L +ATOM 17316 O O . ALA L . 201 ? -71.509 -75.188 31.879 0.00 0 L +ATOM 17317 C CB . ALA L . 201 ? -69.124 -73.486 31.932 0.00 0 L +ATOM 17318 N N . THR L . 202 ? -72.537 -73.309 31.153 0.00 0 L +ATOM 17319 C CA . THR L . 202 ? -73.514 -74.013 30.332 0.00 0 L +ATOM 17320 C C . THR L . 202 ? -73.115 -73.839 28.873 0.00 0 L +ATOM 17321 O O . THR L . 202 ? -73.139 -72.728 28.330 0.00 0 L +ATOM 17322 C CB . THR L . 202 ? -74.963 -73.534 30.567 0.00 0 L +ATOM 17323 O OG1 . THR L . 202 ? -75.000 -72.105 30.596 -2.55 0 L +ATOM 17324 C CG2 . THR L . 202 ? -75.503 -74.069 31.887 0.00 0 L +ATOM 17325 N N . HIS L . 203 ? -72.735 -74.955 28.260 -1.09 0 L +ATOM 17326 C CA . HIS L . 203 ? -72.200 -74.989 26.910 0.00 0 L +ATOM 17327 C C . HIS L . 203 ? -72.708 -76.230 26.241 0.00 0 L +ATOM 17328 O O . HIS L . 203 ? -72.872 -77.258 26.897 0.00 0 L +ATOM 17329 C CB . HIS L . 203 ? -70.671 -74.993 26.975 0.00 0 L +ATOM 17330 C CG . HIS L . 203 ? -69.994 -75.065 25.625 0.00 0 L +ATOM 17331 N ND1 . HIS L . 203 ? -68.902 -75.813 25.410 0.00 0 L +ATOM 17332 C CD2 . HIS L . 203 ? -70.300 -74.454 24.408 0.00 0 L +ATOM 17333 C CE1 . HIS L . 203 ? -68.518 -75.685 24.127 0.00 0 L +ATOM 17334 N NE2 . HIS L . 203 ? -69.377 -74.854 23.516 0.00 0 L +ATOM 17335 N N . LYS L . 204 ? -72.951 -76.153 24.934 -1.09 0 L +ATOM 17336 C CA . LYS L . 204 ? -73.553 -77.261 24.177 0.00 0 L +ATOM 17337 C C . LYS L . 204 ? -72.926 -78.643 24.366 0.00 0 L +ATOM 17338 O O . LYS L . 204 ? -73.645 -79.653 24.398 -1.21 0 L +ATOM 17339 C CB . LYS L . 204 ? -73.647 -76.925 22.692 0.00 0 L +ATOM 17340 C CG . LYS L . 204 ? -75.080 -76.931 22.210 0.00 0 L +ATOM 17341 C CD . LYS L . 204 ? -75.516 -75.589 21.644 0.00 0 L +ATOM 17342 C CE . LYS L . 204 ? -77.027 -75.566 21.457 0.00 0 L +ATOM 17343 N NZ . LYS L . 204 ? -77.526 -74.220 21.068 0.00 0 L +ATOM 17344 N N . THR L . 205 ? -71.601 -78.684 24.508 0.00 0 L +ATOM 17345 C CA . THR L . 205 ? -70.871 -79.952 24.609 0.00 0 L +ATOM 17346 C C . THR L . 205 ? -71.407 -80.877 25.706 0.00 0 L +ATOM 17347 O O . THR L . 205 ? -71.227 -82.095 25.638 0.00 0 L +ATOM 17348 C CB . THR L . 205 ? -69.354 -79.732 24.791 0.00 0 L +ATOM 17349 O OG1 . THR L . 205 ? -69.113 -78.768 25.826 0.00 0 L +ATOM 17350 C CG2 . THR L . 205 ? -68.744 -79.243 23.502 0.00 0 L +ATOM 17351 N N . SER L . 206 ? -72.068 -80.288 26.704 0.00 0 L +ATOM 17352 C CA . SER L . 206 ? -72.686 -81.042 27.802 0.00 0 L +ATOM 17353 C C . SER L . 206 ? -74.162 -80.681 27.950 0.00 0 L +ATOM 17354 O O . SER L . 206 ? -74.557 -79.534 27.739 0.00 0 L +ATOM 17355 C CB . SER L . 206 ? -71.945 -80.793 29.120 0.00 0 L +ATOM 17356 O OG . SER L . 206 ? -72.489 -81.574 30.171 -0.54 0 L +ATOM 17357 N N . THR L . 207 ? -74.974 -81.668 28.310 -0.42 0 L +ATOM 17358 C CA . THR L . 207 ? -76.422 -81.465 28.452 0.00 0 L +ATOM 17359 C C . THR L . 207 ? -76.776 -80.722 29.759 0.00 0 L +ATOM 17360 O O . THR L . 207 ? -77.696 -79.899 29.785 -4.02 0 L +ATOM 17361 C CB . THR L . 207 ? -77.206 -82.793 28.304 0.00 0 L +ATOM 17362 O OG1 . THR L . 207 ? -76.651 -83.790 29.172 -0.95 0 L +ATOM 17363 C CG2 . THR L . 207 ? -77.132 -83.303 26.866 0.00 0 L +ATOM 17364 N N . SER L . 208 ? -76.018 -81.008 30.819 0.00 0 L +ATOM 17365 C CA . SER L . 208 ? -76.149 -80.319 32.094 0.00 0 L +ATOM 17366 C C . SER L . 208 ? -74.873 -79.487 32.399 0.00 0 L +ATOM 17367 O O . SER L . 208 ? -73.823 -79.722 31.785 0.00 0 L +ATOM 17368 C CB . SER L . 208 ? -76.459 -81.328 33.206 0.00 0 L +ATOM 17369 O OG . SER L . 208 ? -75.273 -81.804 33.819 0.00 0 L +ATOM 17370 N N . PRO L . 209 ? -74.955 -78.523 33.353 0.00 0 L +ATOM 17371 C CA . PRO L . 209 ? -73.882 -77.543 33.484 0.00 0 L +ATOM 17372 C C . PRO L . 209 ? -72.600 -78.142 34.036 0.00 0 L +ATOM 17373 O O . PRO L . 209 ? -72.637 -79.160 34.737 0.00 0 L +ATOM 17374 C CB . PRO L . 209 ? -74.444 -76.527 34.496 0.00 0 L +ATOM 17375 C CG . PRO L . 209 ? -75.878 -76.886 34.688 0.00 0 L +ATOM 17376 C CD . PRO L . 209 ? -75.941 -78.354 34.434 0.00 0 L +ATOM 17377 N N . ILE L . 210 ? -71.477 -77.514 33.701 0.00 0 L +ATOM 17378 C CA . ILE L . 210 ? -70.216 -77.857 34.322 0.00 0 L +ATOM 17379 C C . ILE L . 210 ? -70.055 -76.947 35.528 0.00 0 L +ATOM 17380 O O . ILE L . 210 ? -70.259 -75.729 35.442 0.00 0 L +ATOM 17381 C CB . ILE L . 210 ? -69.022 -77.725 33.365 0.00 0 L +ATOM 17382 C CG1 . ILE L . 210 ? -69.047 -78.852 32.334 0.00 0 L +ATOM 17383 C CG2 . ILE L . 210 ? -67.725 -77.787 34.149 0.00 0 L +ATOM 17384 C CD1 . ILE L . 210 ? -68.296 -78.543 31.058 0.00 0 L +ATOM 17385 N N . VAL L . 211 ? -69.706 -77.556 36.654 0.00 0 L +ATOM 17386 C CA . VAL L . 211 ? -69.698 -76.869 37.921 0.00 0 L +ATOM 17387 C C . VAL L . 211 ? -68.337 -77.052 38.544 0.00 0 L +ATOM 17388 O O . VAL L . 211 ? -67.925 -78.173 38.862 0.00 0 L +ATOM 17389 C CB . VAL L . 211 ? -70.788 -77.421 38.862 0.00 0 L +ATOM 17390 C CG1 . VAL L . 211 ? -70.595 -76.905 40.278 0.00 0 L +ATOM 17391 C CG2 . VAL L . 211 ? -72.170 -77.067 38.342 0.00 0 L +ATOM 17392 N N . LYS L . 212 ? -67.624 -75.947 38.676 0.00 0 L +ATOM 17393 C CA . LYS L . 212 ? -66.460 -75.917 39.532 0.00 0 L +ATOM 17394 C C . LYS L . 212 ? -66.803 -75.050 40.731 0.00 0 L +ATOM 17395 O O . LYS L . 212 ? -67.536 -74.060 40.620 0.00 0 L +ATOM 17396 C CB . LYS L . 212 ? -65.206 -75.419 38.801 0.00 0 L +ATOM 17397 C CG . LYS L . 212 ? -64.583 -76.425 37.838 0.00 0 L +ATOM 17398 C CD . LYS L . 212 ? -64.296 -77.771 38.488 0.00 0 L +ATOM 17399 C CE . LYS L . 212 ? -63.563 -78.689 37.521 0.00 0 L +ATOM 17400 N NZ . LYS L . 212 ? -64.065 -80.085 37.607 -1.01 0 L +ATOM 17401 N N . SER L . 213 ? -66.269 -75.443 41.879 0.00 0 L +ATOM 17402 C CA . SER L . 213 ? -66.743 -74.936 43.135 0.00 0 L +ATOM 17403 C C . SER L . 213 ? -65.585 -74.868 44.093 0.00 0 L +ATOM 17404 O O . SER L . 213 ? -64.659 -75.656 43.996 0.00 0 L +ATOM 17405 C CB . SER L . 213 ? -67.818 -75.869 43.677 0.00 0 L +ATOM 17406 O OG . SER L . 213 ? -68.445 -75.282 44.792 0.00 0 L +ATOM 17407 N N . PHE L . 214 ? -65.639 -73.909 45.008 0.00 0 L +ATOM 17408 C CA . PHE L . 214 ? -64.614 -73.733 46.025 0.00 0 L +ATOM 17409 C C . PHE L . 214 ? -65.248 -73.336 47.363 0.00 0 L +ATOM 17410 O O . PHE L . 214 ? -66.102 -72.454 47.420 0.00 0 L +ATOM 17411 C CB . PHE L . 214 ? -63.599 -72.680 45.583 0.00 0 L +ATOM 17412 C CG . PHE L . 214 ? -62.769 -72.138 46.709 0.00 0 L +ATOM 17413 C CD1 . PHE L . 214 ? -61.617 -72.806 47.125 0.00 0 L +ATOM 17414 C CD2 . PHE L . 214 ? -63.142 -70.964 47.366 0.00 0 L +ATOM 17415 C CE1 . PHE L . 214 ? -60.844 -72.311 48.169 0.00 0 L +ATOM 17416 C CE2 . PHE L . 214 ? -62.375 -70.464 48.413 0.00 0 L +ATOM 17417 C CZ . PHE L . 214 ? -61.226 -71.142 48.818 0.00 0 L +ATOM 17418 N N . ASN L . 215 ? -64.814 -73.985 48.437 0.00 0 L +ATOM 17419 C CA . ASN L . 215 ? -65.362 -73.734 49.756 0.00 0 L +ATOM 17420 C C . ASN L . 215 ? -64.329 -73.083 50.655 0.00 0 L +ATOM 17421 O O . ASN L . 215 ? -63.222 -73.600 50.847 -2.14 0 L +ATOM 17422 C CB . ASN L . 215 ? -65.853 -75.035 50.370 0.00 0 L +ATOM 17423 C CG . ASN L . 215 ? -66.883 -75.736 49.503 0.00 0 L +ATOM 17424 O OD1 . ASN L . 215 ? -67.761 -75.097 48.918 -4.29 0 L +ATOM 17425 N ND2 . ASN L . 215 ? -66.786 -77.059 49.424 -6.31 0 L +ATOM 17426 N N . ARG L . 216 ? -64.696 -71.939 51.213 0.00 0 L +ATOM 17427 C CA . ARG L . 216 ? -63.761 -71.162 52.006 0.00 0 L +ATOM 17428 C C . ARG L . 216 ? -63.358 -71.931 53.262 0.00 0 L +ATOM 17429 O O . ARG L . 216 ? -62.250 -71.772 53.752 0.00 0 L +ATOM 17430 C CB . ARG L . 216 ? -64.346 -69.778 52.327 0.00 0 L +ATOM 17431 C CG . ARG L . 216 ? -63.350 -68.761 52.876 0.00 0 L +ATOM 17432 C CD . ARG L . 216 ? -63.992 -67.393 53.071 0.00 0 L +ATOM 17433 N NE . ARG L . 216 ? -65.303 -67.485 53.711 0.00 0 L +ATOM 17434 C CZ . ARG L . 216 ? -65.501 -67.500 55.029 0.00 0 L +ATOM 17435 N NH1 . ARG L . 216 ? -64.470 -67.407 55.862 -1.26 0 L +ATOM 17436 N NH2 . ARG L . 216 ? -66.736 -67.599 55.513 0.00 0 L +ATOM 17437 N N . ASN L . 217 ? -64.246 -72.794 53.749 0.00 0 L +ATOM 17438 C CA . ASN L . 217 ? -63.999 -73.532 54.987 0.00 0 L +ATOM 17439 C C . ASN L . 217 ? -63.694 -75.014 54.821 0.00 0 L +ATOM 17440 O O . ASN L . 217 ? -64.370 -75.838 55.413 -1.88 0 L +ATOM 17441 C CB . ASN L . 217 ? -65.205 -73.389 55.908 0.00 0 L +ATOM 17442 C CG . ASN L . 217 ? -65.460 -71.957 56.307 0.00 0 L +ATOM 17443 O OD1 . ASN L . 217 ? -66.589 -71.471 56.206 0.00 0 L +ATOM 17444 N ND2 . ASN L . 217 ? -64.412 -71.269 56.760 0.00 0 L +ATOM 17445 N N . GLU L . 218 ? -62.684 -75.365 54.036 -1.09 0 L +ATOM 17446 C CA . GLU L . 218 ? -62.392 -76.776 53.825 0.00 0 L +ATOM 17447 C C . GLU L . 218 ? -61.123 -77.275 54.499 0.00 0 L +ATOM 17448 O O . GLU L . 218 ? -61.177 -77.761 55.629 -3.62 0 L +ATOM 17449 C CB . GLU L . 218 ? -62.396 -77.136 52.352 0.00 0 L +ATOM 17450 C CG . GLU L . 218 ? -63.713 -77.710 51.875 0.00 0 L +ATOM 17451 C CD . GLU L . 218 ? -63.576 -78.392 50.529 0.00 0 L +ATOM 17452 O OE1 . GLU L . 218 ? -64.044 -77.814 49.528 0.00 0 L +ATOM 17453 O OE2 . GLU L . 218 ? -62.986 -79.491 50.468 0.00 0 L +ATOM 17454 N N . CYS L . 219 ? -59.995 -77.185 53.801 -8.08 0 L +ATOM 17455 C CA . CYS L . 219 ? -58.689 -77.663 54.315 0.00 0 L +ATOM 17456 C C . CYS L . 219 ? -58.699 -79.051 54.985 0.00 0 L +ATOM 17457 O O . CYS L . 219 ? -59.655 -79.806 54.863 -4.02 0 L +ATOM 17458 C CB . CYS L . 219 ? -58.041 -76.619 55.244 0.00 0 L +ATOM 17459 S SG . CYS L . 219 ? -58.490 -76.781 56.985 0.00 0 L +ATOM 17460 N N . GLN H . 1 ? -43.016 -47.784 -2.644 0.00 0 H +ATOM 17461 C CA . GLN H . 1 ? -43.069 -48.238 -1.230 0.00 0 H +ATOM 17462 C C . GLN H . 1 ? -44.002 -47.309 -0.423 0.00 0 H +ATOM 17463 O O . GLN H . 1 ? -43.550 -46.541 0.428 -3.21 0 H +ATOM 17464 C CB . GLN H . 1 ? -41.649 -48.246 -0.663 0.00 0 H +ATOM 17465 C CG . GLN H . 1 ? -41.325 -49.434 0.223 0.00 0 H +ATOM 17466 C CD . GLN H . 1 ? -39.829 -49.599 0.469 0.00 0 H +ATOM 17467 O OE1 . GLN H . 1 ? -38.998 -49.080 -0.285 -0.14 0 H +ATOM 17468 N NE2 . GLN H . 1 ? -39.478 -50.338 1.523 0.00 0 H +ATOM 17469 N N . VAL H . 2 ? -45.302 -47.377 -0.712 -1.09 0 H +ATOM 17470 C CA . VAL H . 2 ? -46.309 -46.510 -0.077 0.00 0 H +ATOM 17471 C C . VAL H . 2 ? -46.406 -46.790 1.421 0.00 0 H +ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H +ATOM 17473 C CB . VAL H . 2 ? -47.709 -46.720 -0.692 0.00 0 H +ATOM 17474 C CG1 . VAL H . 2 ? -48.720 -45.773 -0.070 0.00 0 H +ATOM 17475 C CG2 . VAL H . 2 ? -47.673 -46.534 -2.196 0.00 0 H +ATOM 17476 N N . HIS H . 3 ? -46.276 -45.756 2.245 0.00 0 H +ATOM 17477 C CA . HIS H . 3 ? -46.322 -45.940 3.693 0.00 0 H +ATOM 17478 C C . HIS H . 3 ? -46.932 -44.789 4.433 0.00 0 H +ATOM 17479 O O . HIS H . 3 ? -46.525 -43.636 4.259 0.00 0 H +ATOM 17480 C CB . HIS H . 3 ? -44.931 -46.246 4.241 0.00 0 H +ATOM 17481 C CG . HIS H . 3 ? -44.931 -46.716 5.681 0.00 0 H +ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H +ATOM 17483 C CD2 . HIS H . 3 ? -44.249 -46.239 6.799 0.00 0 H +ATOM 17484 C CE1 . HIS H . 3 ? -45.464 -47.952 7.419 0.00 0 H +ATOM 17485 N NE2 . HIS H . 3 ? -44.598 -47.015 7.844 0.00 0 H +ATOM 17486 N N . LEU H . 4 ? -47.918 -45.100 5.269 -4.37 0 H +ATOM 17487 C CA . LEU H . 4 ? -48.530 -44.110 6.152 0.00 0 H +ATOM 17488 C C . LEU H . 4 ? -48.177 -44.407 7.611 0.00 0 H +ATOM 17489 O O . LEU H . 4 ? -48.685 -45.370 8.179 -1.07 0 H +ATOM 17490 C CB . LEU H . 4 ? -50.054 -44.082 5.968 0.00 0 H +ATOM 17491 C CG . LEU H . 4 ? -50.679 -43.703 4.619 0.00 0 H +ATOM 17492 C CD1 . LEU H . 4 ? -52.187 -43.845 4.688 0.00 0 H +ATOM 17493 C CD2 . LEU H . 4 ? -50.341 -42.285 4.189 0.00 0 H +ATOM 17494 N N . GLN H . 5 ? -47.301 -43.592 8.205 0.00 0 H +ATOM 17495 C CA . GLN H . 5 ? -46.952 -43.708 9.634 0.00 0 H +ATOM 17496 C C . GLN H . 5 ? -47.819 -42.857 10.563 0.00 0 H +ATOM 17497 O O . GLN H . 5 ? -47.844 -41.632 10.453 0.00 0 H +ATOM 17498 C CB . GLN H . 5 ? -45.475 -43.369 9.878 0.00 0 H +ATOM 17499 C CG . GLN H . 5 ? -44.572 -44.583 10.056 0.00 0 H +ATOM 17500 C CD . GLN H . 5 ? -44.997 -45.480 11.209 0.00 0 H +ATOM 17501 O OE1 . GLN H . 5 ? -45.730 -46.453 11.013 0.00 0 H +ATOM 17502 N NE2 . GLN H . 5 ? -44.546 -45.156 12.415 0.00 0 H +ATOM 17503 N N . GLN H . 6 ? -48.516 -43.507 11.487 0.00 0 H +ATOM 17504 C CA . GLN H . 6 ? -49.328 -42.784 12.466 0.00 0 H +ATOM 17505 C C . GLN H . 6 ? -48.594 -42.666 13.799 0.00 0 H +ATOM 17506 O O . GLN H . 6 ? -47.773 -43.525 14.152 -3.62 0 H +ATOM 17507 C CB . GLN H . 6 ? -50.698 -43.450 12.665 0.00 0 H +ATOM 17508 C CG . GLN H . 6 ? -51.494 -43.687 11.381 0.00 0 H +ATOM 17509 C CD . GLN H . 6 ? -52.991 -43.786 11.621 0.00 0 H +ATOM 17510 O OE1 . GLN H . 6 ? -53.575 -42.941 12.295 0.00 0 H +ATOM 17511 N NE2 . GLN H . 6 ? -53.620 -44.813 11.064 0.00 0 H +ATOM 17512 N N . SER H . 7 ? -48.891 -41.595 14.533 0.00 0 H +ATOM 17513 C CA . SER H . 7 ? -48.290 -41.333 15.843 0.00 0 H +ATOM 17514 C C . SER H . 7 ? -48.766 -42.295 16.944 0.00 0 H +ATOM 17515 O O . SER H . 7 ? -49.722 -43.057 16.757 -1.07 0 H +ATOM 17516 C CB . SER H . 7 ? -48.579 -39.901 16.242 0.00 0 H +ATOM 17517 O OG . SER H . 7 ? -49.896 -39.545 15.849 -1.07 0 H +ATOM 17518 N N . GLY H . 8 ? -48.092 -42.247 18.095 0.00 0 H +ATOM 17519 C CA . GLY H . 8 ? -48.304 -43.207 19.190 0.00 0 H +ATOM 17520 C C . GLY H . 8 ? -49.653 -43.130 19.884 0.00 0 H +ATOM 17521 O O . GLY H . 8 ? -50.500 -42.306 19.544 0.00 0 H +ATOM 17522 N N . ALA H . 9 ? -49.849 -44.006 20.862 -5.89 0 H +ATOM 17523 C CA . ALA H . 9 ? -51.087 -44.032 21.642 0.00 0 H +ATOM 17524 C C . ALA H . 9 ? -51.239 -42.787 22.526 0.00 0 H +ATOM 17525 O O . ALA H . 9 ? -50.254 -42.193 22.972 0.00 0 H +ATOM 17526 C CB . ALA H . 9 ? -51.169 -45.308 22.471 0.00 0 H +ATOM 17527 N N . GLU H . 10 ? -52.489 -42.406 22.760 0.00 0 H +ATOM 17528 C CA . GLU H . 10 ? -52.818 -41.187 23.477 0.00 0 H +ATOM 17529 C C . GLU H . 10 ? -53.656 -41.516 24.712 0.00 0 H +ATOM 17530 O O . GLU H . 10 ? -54.587 -42.329 24.646 0.00 0 H +ATOM 17531 C CB . GLU H . 10 ? -53.569 -40.225 22.554 0.00 0 H +ATOM 17532 C CG . GLU H . 10 ? -52.773 -39.742 21.346 0.00 0 H +ATOM 17533 C CD . GLU H . 10 ? -51.681 -38.744 21.705 0.00 0 H +ATOM 17534 O OE1 . GLU H . 10 ? -51.882 -37.953 22.654 -1.62 0 H +ATOM 17535 O OE2 . GLU H . 10 ? -50.619 -38.742 21.035 0.00 0 H +ATOM 17536 N N . LEU H . 11 ? -53.306 -40.884 25.832 -1.09 0 H +ATOM 17537 C CA . LEU H . 11 ? -53.965 -41.101 27.124 0.00 0 H +ATOM 17538 C C . LEU H . 11 ? -54.424 -39.757 27.644 0.00 0 H +ATOM 17539 O O . LEU H . 11 ? -53.656 -39.045 28.286 -2.28 0 H +ATOM 17540 C CB . LEU H . 11 ? -52.999 -41.737 28.138 0.00 0 H +ATOM 17541 C CG . LEU H . 11 ? -52.391 -43.145 27.929 0.00 0 H +ATOM 17542 C CD1 . LEU H . 11 ? -53.438 -44.173 27.495 0.00 0 H +ATOM 17543 C CD2 . LEU H . 11 ? -51.187 -43.160 26.981 0.00 0 H +ATOM 17544 N N . MET H . 12 ? -55.670 -39.404 27.359 0.00 0 H +ATOM 17545 C CA . MET H . 12 ? -56.182 -38.077 27.678 0.00 0 H +ATOM 17546 C C . MET H . 12 ? -57.162 -38.114 28.835 0.00 0 H +ATOM 17547 O O . MET H . 12 ? -57.831 -39.120 29.053 -1.07 0 H +ATOM 17548 C CB . MET H . 12 ? -56.873 -37.461 26.458 0.00 0 H +ATOM 17549 C CG . MET H . 12 ? -56.109 -37.589 25.150 0.00 0 H +ATOM 17550 S SD . MET H . 12 ? -54.408 -37.006 25.242 0.00 0 H +ATOM 17551 C CE . MET H . 12 ? -54.622 -35.265 25.634 0.00 0 H +ATOM 17552 N N . LYS H . 13 ? -57.237 -37.013 29.577 -1.09 0 H +ATOM 17553 C CA . LYS H . 13 ? -58.272 -36.823 30.587 0.00 0 H +ATOM 17554 C C . LYS H . 13 ? -59.499 -36.316 29.833 0.00 0 H +ATOM 17555 O O . LYS H . 13 ? -59.351 -35.688 28.792 0.00 0 H +ATOM 17556 C CB . LYS H . 13 ? -57.820 -35.801 31.641 0.00 0 H +ATOM 17557 C CG . LYS H . 13 ? -56.340 -35.846 32.032 0.00 0 H +ATOM 17558 C CD . LYS H . 13 ? -55.992 -36.902 33.081 0.00 0 H +ATOM 17559 C CE . LYS H . 13 ? -54.476 -37.033 33.213 0.00 0 H +ATOM 17560 N NZ . LYS H . 13 ? -54.003 -38.082 34.169 0.00 0 H +ATOM 17561 N N . PRO H . 14 ? -60.718 -36.595 30.332 0.00 0 H +ATOM 17562 C CA . PRO H . 14 ? -61.905 -36.123 29.596 0.00 0 H +ATOM 17563 C C . PRO H . 14 ? -61.945 -34.599 29.459 0.00 0 H +ATOM 17564 O O . PRO H . 14 ? -61.382 -33.890 30.303 -1.21 0 H +ATOM 17565 C CB . PRO H . 14 ? -63.076 -36.605 30.452 0.00 0 H +ATOM 17566 C CG . PRO H . 14 ? -62.526 -37.718 31.270 0.00 0 H +ATOM 17567 C CD . PRO H . 14 ? -61.081 -37.403 31.510 0.00 0 H +ATOM 17568 N N . GLY H . 15 ? -62.593 -34.107 28.403 -1.09 0 H +ATOM 17569 C CA . GLY H . 15 ? -62.675 -32.669 28.147 0.00 0 H +ATOM 17570 C C . GLY H . 15 ? -61.454 -32.082 27.450 0.00 0 H +ATOM 17571 O O . GLY H . 15 ? -61.545 -31.003 26.860 0.00 0 H +ATOM 17572 N N . ALA H . 16 ? -60.315 -32.783 27.512 0.00 0 H +ATOM 17573 C CA . ALA H . 16 ? -59.089 -32.388 26.807 0.00 0 H +ATOM 17574 C C . ALA H . 16 ? -59.200 -32.461 25.277 0.00 0 H +ATOM 17575 O O . ALA H . 16 ? -60.277 -32.715 24.720 0.00 0 H +ATOM 17576 C CB . ALA H . 16 ? -57.922 -33.231 27.280 0.00 0 H +ATOM 17577 N N . SER H . 17 ? -58.078 -32.229 24.596 0.00 0 H +ATOM 17578 C CA . SER H . 17 ? -58.046 -32.293 23.132 0.00 0 H +ATOM 17579 C C . SER H . 17 ? -56.679 -32.749 22.616 0.00 0 H +ATOM 17580 O O . SER H . 17 ? -55.637 -32.384 23.175 -3.35 0 H +ATOM 17581 C CB . SER H . 17 ? -58.445 -30.951 22.511 0.00 0 H +ATOM 17582 O OG . SER H . 17 ? -57.347 -30.056 22.491 -4.29 0 H +ATOM 17583 N N . VAL H . 18 ? -56.688 -33.545 21.548 0.00 0 H +ATOM 17584 C CA . VAL H . 18 ? -55.440 -34.118 21.031 0.00 0 H +ATOM 17585 C C . VAL H . 18 ? -55.338 -34.066 19.498 0.00 0 H +ATOM 17586 O O . VAL H . 18 ? -56.346 -34.184 18.793 0.00 0 H +ATOM 17587 C CB . VAL H . 18 ? -55.194 -35.544 21.583 0.00 0 H +ATOM 17588 C CG1 . VAL H . 18 ? -56.334 -36.481 21.213 0.00 0 H +ATOM 17589 C CG2 . VAL H . 18 ? -53.857 -36.085 21.106 0.00 0 H +ATOM 17590 N N . LYS H . 19 ? -54.109 -33.867 19.016 -2.61 0 H +ATOM 17591 C CA . LYS H . 19 ? -53.789 -33.876 17.595 0.00 0 H +ATOM 17592 C C . LYS H . 19 ? -53.054 -35.164 17.236 0.00 0 H +ATOM 17593 O O . LYS H . 19 ? -51.970 -35.413 17.741 -0.54 0 H +ATOM 17594 C CB . LYS H . 19 ? -52.908 -32.679 17.257 0.00 0 H +ATOM 17595 C CG . LYS H . 19 ? -53.129 -32.055 15.888 0.00 0 H +ATOM 17596 C CD . LYS H . 19 ? -51.938 -31.180 15.532 0.00 0 H +ATOM 17597 C CE . LYS H . 19 ? -52.379 -29.824 15.006 0.00 0 H +ATOM 17598 N NZ . LYS H . 19 ? -51.319 -28.778 15.149 -1.68 0 H +ATOM 17599 N N . ILE H . 20 ? -53.667 -35.987 16.387 0.00 0 H +ATOM 17600 C CA . ILE H . 20 ? -53.054 -37.210 15.859 0.00 0 H +ATOM 17601 C C . ILE H . 20 ? -52.419 -36.898 14.510 0.00 0 H +ATOM 17602 O O . ILE H . 20 ? -53.006 -36.180 13.690 0.00 0 H +ATOM 17603 C CB . ILE H . 20 ? -54.106 -38.311 15.602 0.00 0 H +ATOM 17604 C CG1 . ILE H . 20 ? -54.922 -38.609 16.849 0.00 0 H +ATOM 17605 C CG2 . ILE H . 20 ? -53.455 -39.598 15.090 0.00 0 H +ATOM 17606 C CD1 . ILE H . 20 ? -56.094 -39.519 16.553 0.00 0 H +ATOM 17607 N N . SER H . 21 ? -51.239 -37.454 14.263 0.00 0 H +ATOM 17608 C CA . SER H . 21 ? -50.609 -37.291 12.960 0.00 0 H +ATOM 17609 C C . SER H . 21 ? -50.593 -38.577 12.106 0.00 0 H +ATOM 17610 O O . SER H . 21 ? -50.649 -39.705 12.624 0.00 0 H +ATOM 17611 C CB . SER H . 21 ? -49.205 -36.714 13.110 0.00 0 H +ATOM 17612 O OG . SER H . 21 ? -48.290 -37.711 13.526 -2.69 0 H +ATOM 17613 N N . CYS H . 22 ? -50.523 -38.366 10.794 0.00 0 H +ATOM 17614 C CA . CYS H . 22 ? -50.455 -39.407 9.787 0.00 0 H +ATOM 17615 C C . CYS H . 22 ? -49.453 -38.905 8.764 0.00 0 H +ATOM 17616 O O . CYS H . 22 ? -49.688 -37.884 8.120 0.00 0 H +ATOM 17617 C CB . CYS H . 22 ? -51.835 -39.571 9.147 0.00 0 H +ATOM 17618 S SG . CYS H . 22 ? -51.972 -40.699 7.740 0.00 0 H +ATOM 17619 N N . LYS H . 23 ? -48.329 -39.602 8.627 0.00 0 H +ATOM 17620 C CA . LYS H . 23 ? -47.279 -39.190 7.702 0.00 0 H +ATOM 17621 C C . LYS H . 23 ? -47.139 -40.103 6.482 0.00 0 H +ATOM 17622 O O . LYS H . 23 ? -46.839 -41.286 6.613 0.00 0 H +ATOM 17623 C CB . LYS H . 23 ? -45.952 -39.113 8.442 0.00 0 H +ATOM 17624 C CG . LYS H . 23 ? -44.791 -38.575 7.623 0.00 0 H +ATOM 17625 C CD . LYS H . 23 ? -43.505 -38.602 8.435 0.00 0 H +ATOM 17626 C CE . LYS H . 23 ? -42.384 -37.875 7.710 0.00 0 H +ATOM 17627 N NZ . LYS H . 23 ? -42.036 -38.622 6.469 -2.61 0 H +ATOM 17628 N N . ALA H . 24 ? -47.333 -39.536 5.295 0.00 0 H +ATOM 17629 C CA . ALA H . 24 ? -47.135 -40.258 4.027 0.00 0 H +ATOM 17630 C C . ALA H . 24 ? -45.678 -40.320 3.551 0.00 0 H +ATOM 17631 O O . ALA H . 24 ? -44.931 -39.358 3.698 0.00 0 H +ATOM 17632 C CB . ALA H . 24 ? -47.988 -39.635 2.942 0.00 0 H +ATOM 17633 N N . THR H . 25 ? -45.281 -41.461 2.995 0.00 0 H +ATOM 17634 C CA . THR H . 25 ? -44.027 -41.573 2.235 0.00 0 H +ATOM 17635 C C . THR H . 25 ? -44.268 -42.429 0.992 0.00 0 H +ATOM 17636 O O . THR H . 25 ? -45.255 -43.180 0.928 0.00 0 H +ATOM 17637 C CB . THR H . 25 ? -42.836 -42.180 3.046 0.00 0 H +ATOM 17638 O OG1 . THR H . 25 ? -43.236 -43.388 3.715 -2.55 0 H +ATOM 17639 C CG2 . THR H . 25 ? -42.282 -41.185 4.053 0.00 0 H +ATOM 17640 N N . GLY H . 26 ? -43.378 -42.288 0.007 0.00 0 H +ATOM 17641 C CA . GLY H . 26 ? -43.317 -43.208 -1.120 0.00 0 H +ATOM 17642 C C . GLY H . 26 ? -44.391 -43.037 -2.176 0.00 0 H +ATOM 17643 O O . GLY H . 26 ? -44.671 -43.969 -2.943 0.00 0 H +ATOM 17644 N N . TYR H . 27 ? -45.005 -41.858 -2.187 -1.09 0 H +ATOM 17645 C CA . TYR H . 27 ? -45.842 -41.381 -3.279 0.00 0 H +ATOM 17646 C C . TYR H . 27 ? -46.020 -39.889 -3.034 0.00 0 H +ATOM 17647 O O . TYR H . 27 ? -45.575 -39.368 -2.017 -5.09 0 H +ATOM 17648 C CB . TYR H . 27 ? -47.194 -42.094 -3.312 0.00 0 H +ATOM 17649 C CG . TYR H . 27 ? -48.134 -41.652 -2.219 0.00 0 H +ATOM 17650 C CD1 . TYR H . 27 ? -49.173 -40.769 -2.486 0.00 0 H +ATOM 17651 C CD2 . TYR H . 27 ? -47.969 -42.099 -0.903 0.00 0 H +ATOM 17652 C CE1 . TYR H . 27 ? -50.025 -40.364 -1.482 0.00 0 H +ATOM 17653 C CE2 . TYR H . 27 ? -48.822 -41.690 0.103 0.00 0 H +ATOM 17654 C CZ . TYR H . 27 ? -49.845 -40.829 -0.191 0.00 0 H +ATOM 17655 O OH . TYR H . 27 ? -50.699 -40.420 0.806 0.00 0 H +ATOM 17656 N N . THR H . 28 ? -46.674 -39.188 -3.942 -1.09 0 H +ATOM 17657 C CA . THR H . 28 ? -46.745 -37.753 -3.776 0.00 0 H +ATOM 17658 C C . THR H . 28 ? -47.968 -37.322 -2.948 0.00 0 H +ATOM 17659 O O . THR H . 28 ? -49.130 -37.570 -3.304 0.00 0 H +ATOM 17660 C CB . THR H . 28 ? -46.585 -37.000 -5.106 0.00 0 H +ATOM 17661 O OG1 . THR H . 28 ? -47.686 -37.305 -5.951 -1.07 0 H +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H +ATOM 17663 N N . PHE H . 29 ? -47.664 -36.669 -1.825 -2.19 0 H +ATOM 17664 C CA . PHE H . 29 ? -48.637 -36.429 -0.784 0.00 0 H +ATOM 17665 C C . PHE H . 29 ? -49.845 -35.692 -1.329 0.00 0 H +ATOM 17666 O O . PHE H . 29 ? -50.970 -36.056 -1.014 0.00 0 H +ATOM 17667 C CB . PHE H . 29 ? -47.976 -35.714 0.401 0.00 0 H +ATOM 17668 C CG . PHE H . 29 ? -48.866 -35.560 1.605 0.00 0 H +ATOM 17669 C CD1 . PHE H . 29 ? -49.599 -36.643 2.103 0.00 0 H +ATOM 17670 C CD2 . PHE H . 29 ? -48.967 -34.327 2.255 0.00 0 H +ATOM 17671 C CE1 . PHE H . 29 ? -50.428 -36.487 3.209 0.00 0 H +ATOM 17672 C CE2 . PHE H . 29 ? -49.781 -34.170 3.370 0.00 0 H +ATOM 17673 C CZ . PHE H . 29 ? -50.519 -35.247 3.844 0.00 0 H +ATOM 17674 N N . THR H . 30 ? -49.619 -34.716 -2.206 0.00 0 H +ATOM 17675 C CA . THR H . 30 ? -50.716 -33.843 -2.682 0.00 0 H +ATOM 17676 C C . THR H . 30 ? -51.644 -34.446 -3.741 0.00 0 H +ATOM 17677 O O . THR H . 30 ? -52.637 -33.822 -4.105 -0.40 0 H +ATOM 17678 C CB . THR H . 30 ? -50.220 -32.477 -3.191 0.00 0 H +ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H +ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H +ATOM 17681 N N . SER H . 31 ? -51.350 -35.648 -4.224 0.00 0 H +ATOM 17682 C CA . SER H . 31 ? -52.213 -36.248 -5.239 0.00 0 H +ATOM 17683 C C . SER H . 31 ? -53.465 -36.873 -4.642 0.00 0 H +ATOM 17684 O O . SER H . 31 ? -54.557 -36.729 -5.180 0.00 0 H +ATOM 17685 C CB . SER H . 31 ? -51.451 -37.291 -6.058 0.00 0 H +ATOM 17686 O OG . SER H . 31 ? -50.743 -36.687 -7.113 -1.07 0 H +ATOM 17687 N N . TYR H . 32 ? -53.291 -37.570 -3.525 0.00 0 H +ATOM 17688 C CA . TYR H . 32 ? -54.351 -38.357 -2.906 0.00 0 H +ATOM 17689 C C . TYR H . 32 ? -54.972 -37.672 -1.704 0.00 0 H +ATOM 17690 O O . TYR H . 32 ? -54.306 -36.938 -0.975 0.00 0 H +ATOM 17691 C CB . TYR H . 32 ? -53.776 -39.678 -2.433 0.00 0 H +ATOM 17692 C CG . TYR H . 32 ? -53.340 -40.613 -3.521 0.00 0 H +ATOM 17693 C CD1 . TYR H . 32 ? -52.200 -40.354 -4.281 0.00 0 H +ATOM 17694 C CD2 . TYR H . 32 ? -54.060 -41.771 -3.779 0.00 0 H +ATOM 17695 C CE1 . TYR H . 32 ? -51.792 -41.229 -5.279 0.00 0 H +ATOM 17696 C CE2 . TYR H . 32 ? -53.670 -42.649 -4.772 0.00 0 H +ATOM 17697 C CZ . TYR H . 32 ? -52.537 -42.380 -5.515 0.00 0 H +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H +ATOM 17699 N N . TRP H . 33 ? -56.254 -37.934 -1.499 0.00 0 H +ATOM 17700 C CA . TRP H . 33 ? -56.957 -37.466 -0.322 0.00 0 H +ATOM 17701 C C . TRP H . 33 ? -56.547 -38.314 0.828 0.00 0 H +ATOM 17702 O O . TRP H . 33 ? -56.251 -39.496 0.648 0.00 0 H +ATOM 17703 C CB . TRP H . 33 ? -58.448 -37.624 -0.513 0.00 0 H +ATOM 17704 C CG . TRP H . 33 ? -59.022 -36.697 -1.538 0.00 0 H +ATOM 17705 C CD1 . TRP H . 33 ? -59.053 -36.870 -2.911 0.00 0 H +ATOM 17706 C CD2 . TRP H . 33 ? -59.698 -35.415 -1.298 0.00 0 H +ATOM 17707 N NE1 . TRP H . 33 ? -59.673 -35.807 -3.523 0.00 0 H +ATOM 17708 C CE2 . TRP H . 33 ? -60.083 -34.904 -2.611 0.00 0 H +ATOM 17709 C CE3 . TRP H . 33 ? -60.001 -34.667 -0.169 0.00 0 H +ATOM 17710 C CZ2 . TRP H . 33 ? -60.741 -33.702 -2.762 0.00 0 H +ATOM 17711 C CZ3 . TRP H . 33 ? -60.654 -33.446 -0.336 0.00 0 H +ATOM 17712 C CH2 . TRP H . 33 ? -61.022 -32.981 -1.602 0.00 0 H +ATOM 17713 N N . ILE H . 34 ? -56.513 -37.721 2.018 0.00 0 H +ATOM 17714 C CA . ILE H . 34 ? -56.405 -38.491 3.250 0.00 0 H +ATOM 17715 C C . ILE H . 34 ? -57.803 -38.839 3.775 0.00 0 H +ATOM 17716 O O . ILE H . 34 ? -58.667 -37.973 3.885 0.00 0 H +ATOM 17717 C CB . ILE H . 34 ? -55.610 -37.740 4.333 0.00 0 H +ATOM 17718 C CG1 . ILE H . 34 ? -54.122 -37.697 3.980 0.00 0 H +ATOM 17719 C CG2 . ILE H . 34 ? -55.826 -38.372 5.703 0.00 0 H +ATOM 17720 C CD1 . ILE H . 34 ? -53.442 -39.046 3.864 0.00 0 H +ATOM 17721 N N . GLU H . 35 ? -58.029 -40.108 4.085 0.00 0 H +ATOM 17722 C CA . GLU H . 35 ? -59.282 -40.515 4.694 0.00 0 H +ATOM 17723 C C . GLU H . 35 ? -59.065 -40.708 6.188 0.00 0 H +ATOM 17724 O O . GLU H . 35 ? -58.003 -41.161 6.607 0.00 0 H +ATOM 17725 C CB . GLU H . 35 ? -59.790 -41.799 4.043 0.00 0 H +ATOM 17726 C CG . GLU H . 35 ? -59.931 -41.705 2.534 0.00 0 H +ATOM 17727 C CD . GLU H . 35 ? -60.930 -40.633 2.093 0.00 0 H +ATOM 17728 O OE1 . GLU H . 35 ? -62.059 -40.568 2.653 0.00 0 H +ATOM 17729 O OE2 . GLU H . 35 ? -60.580 -39.853 1.171 0.00 0 H +ATOM 17730 N N . TRP H . 36 ? -60.050 -40.329 6.994 0.00 0 H +ATOM 17731 C CA . TRP H . 36 ? -59.956 -40.539 8.436 0.00 0 H +ATOM 17732 C C . TRP H . 36 ? -61.052 -41.445 8.901 0.00 0 H +ATOM 17733 O O . TRP H . 36 ? -62.238 -41.134 8.734 0.00 0 H +ATOM 17734 C CB . TRP H . 36 ? -59.971 -39.210 9.191 0.00 0 H +ATOM 17735 C CG . TRP H . 36 ? -58.667 -38.447 9.089 0.00 0 H +ATOM 17736 C CD1 . TRP H . 36 ? -58.385 -37.347 8.287 0.00 0 H +ATOM 17737 C CD2 . TRP H . 36 ? -57.418 -38.714 9.815 0.00 0 H +ATOM 17738 N NE1 . TRP H . 36 ? -57.094 -36.929 8.465 0.00 0 H +ATOM 17739 C CE2 . TRP H . 36 ? -56.460 -37.699 9.367 0.00 0 H +ATOM 17740 C CE3 . TRP H . 36 ? -57.018 -39.648 10.759 0.00 0 H +ATOM 17741 C CZ2 . TRP H . 36 ? -55.165 -37.651 9.846 0.00 0 H +ATOM 17742 C CZ3 . TRP H . 36 ? -55.705 -39.591 11.234 0.00 0 H +ATOM 17743 C CH2 . TRP H . 36 ? -54.801 -38.619 10.782 0.00 0 H +ATOM 17744 N N . VAL H . 37 ? -60.648 -42.580 9.477 0.00 0 H +ATOM 17745 C CA . VAL H . 37 ? -61.576 -43.630 9.930 0.00 0 H +ATOM 17746 C C . VAL H . 37 ? -61.455 -43.962 11.426 0.00 0 H +ATOM 17747 O O . VAL H . 37 ? -60.369 -44.263 11.930 0.00 0 H +ATOM 17748 C CB . VAL H . 37 ? -61.387 -44.931 9.126 0.00 0 H +ATOM 17749 C CG1 . VAL H . 37 ? -62.367 -45.998 9.593 0.00 0 H +ATOM 17750 C CG2 . VAL H . 37 ? -61.538 -44.660 7.637 0.00 0 H +ATOM 17751 N N . LYS H . 38 ? -62.590 -43.922 12.113 0.00 0 H +ATOM 17752 C CA . LYS H . 38 ? -62.661 -44.240 13.537 0.00 0 H +ATOM 17753 C C . LYS H . 38 ? -63.104 -45.667 13.718 0.00 0 H +ATOM 17754 O O . LYS H . 38 ? -63.963 -46.142 12.982 0.00 0 H +ATOM 17755 C CB . LYS H . 38 ? -63.684 -43.333 14.223 0.00 0 H +ATOM 17756 C CG . LYS H . 38 ? -63.849 -43.566 15.713 0.00 0 H +ATOM 17757 C CD . LYS H . 38 ? -64.939 -42.672 16.254 0.00 0 H +ATOM 17758 C CE . LYS H . 38 ? -64.901 -42.604 17.766 0.00 0 H +ATOM 17759 N NZ . LYS H . 38 ? -66.030 -41.736 18.185 -3.28 0 H +ATOM 17760 N N . GLN H . 39 ? -62.545 -46.338 14.715 0.00 0 H +ATOM 17761 C CA . GLN H . 39 ? -62.986 -47.685 15.049 0.00 0 H +ATOM 17762 C C . GLN H . 39 ? -63.144 -47.927 16.548 0.00 0 H +ATOM 17763 O O . GLN H . 39 ? -62.151 -48.034 17.265 -1.07 0 H +ATOM 17764 C CB . GLN H . 39 ? -62.022 -48.707 14.474 0.00 0 H +ATOM 17765 C CG . GLN H . 39 ? -62.538 -50.122 14.625 0.00 0 H +ATOM 17766 C CD . GLN H . 39 ? -61.471 -51.162 14.384 0.00 0 H +ATOM 17767 O OE1 . GLN H . 39 ? -60.290 -50.960 14.697 -0.54 0 H +ATOM 17768 N NE2 . GLN H . 39 ? -61.883 -52.294 13.829 -3.45 0 H +ATOM 17769 N N . ARG H . 40 ? -64.388 -48.016 17.011 -2.19 0 H +ATOM 17770 C CA . ARG H . 40 ? -64.685 -48.391 18.403 0.00 0 H +ATOM 17771 C C . ARG H . 40 ? -64.868 -49.910 18.512 0.00 0 H +ATOM 17772 O O . ARG H . 40 ? -65.508 -50.523 17.650 -1.07 0 H +ATOM 17773 C CB . ARG H . 40 ? -65.944 -47.668 18.944 0.00 0 H +ATOM 17774 C CG . ARG H . 40 ? -65.710 -46.242 19.417 0.00 0 H +ATOM 17775 C CD . ARG H . 40 ? -66.782 -45.723 20.375 0.00 0 H +ATOM 17776 N NE . ARG H . 40 ? -68.150 -45.721 19.841 0.00 0 H +ATOM 17777 C CZ . ARG H . 40 ? -68.612 -44.934 18.861 0.00 0 H +ATOM 17778 N NH1 . ARG H . 40 ? -67.829 -44.059 18.241 -4.37 0 H +ATOM 17779 N NH2 . ARG H . 40 ? -69.877 -45.036 18.475 -0.59 0 H +ATOM 17780 N N . PRO H . 41 ? -64.318 -50.523 19.580 0.00 0 H +ATOM 17781 C CA . PRO H . 41 ? -64.451 -51.967 19.816 0.00 0 H +ATOM 17782 C C . PRO H . 41 ? -65.809 -52.593 19.433 0.00 0 H +ATOM 17783 O O . PRO H . 41 ? -65.833 -53.679 18.849 0.00 0 H +ATOM 17784 C CB . PRO H . 41 ? -64.196 -52.083 21.313 0.00 0 H +ATOM 17785 C CG . PRO H . 41 ? -63.202 -50.995 21.588 0.00 0 H +ATOM 17786 C CD . PRO H . 41 ? -63.422 -49.900 20.577 0.00 0 H +ATOM 17787 N N . GLY H . 42 ? -66.918 -51.919 19.725 0.00 0 H +ATOM 17788 C CA . GLY H . 42 ? -68.225 -52.507 19.443 0.00 0 H +ATOM 17789 C C . GLY H . 42 ? -69.115 -51.770 18.463 0.00 0 H +ATOM 17790 O O . GLY H . 42 ? -70.340 -51.921 18.503 0.00 0 H +ATOM 17791 N N . HIS H . 43 ? -68.515 -50.982 17.573 0.00 0 H +ATOM 17792 C CA . HIS H . 43 ? -69.302 -50.142 16.658 0.00 0 H +ATOM 17793 C C . HIS H . 43 ? -68.855 -50.174 15.219 0.00 0 H +ATOM 17794 O O . HIS H . 43 ? -68.999 -49.178 14.502 -4.29 0 H +ATOM 17795 C CB . HIS H . 43 ? -69.350 -48.706 17.171 0.00 0 H +ATOM 17796 C CG . HIS H . 43 ? -70.196 -48.529 18.409 0.00 0 H +ATOM 17797 N ND1 . HIS H . 43 ? -71.525 -48.314 18.352 -2.35 0 H +ATOM 17798 C CD2 . HIS H . 43 ? -69.855 -48.543 19.762 0.00 0 H +ATOM 17799 C CE1 . HIS H . 43 ? -72.012 -48.193 19.603 0.00 0 H +ATOM 17800 N NE2 . HIS H . 43 ? -70.989 -48.332 20.464 0.00 0 H +ATOM 17801 N N . GLY H . 44 ? -68.325 -51.313 14.776 -1.51 0 H +ATOM 17802 C CA . GLY H . 44 ? -67.898 -51.476 13.391 0.00 0 H +ATOM 17803 C C . GLY H . 44 ? -66.836 -50.473 12.990 0.00 0 H +ATOM 17804 O O . GLY H . 44 ? -65.753 -50.439 13.587 -1.07 0 H +ATOM 17805 N N . LEU H . 45 ? -67.153 -49.659 11.979 -1.09 0 H +ATOM 17806 C CA . LEU H . 45 ? -66.219 -48.657 11.451 0.00 0 H +ATOM 17807 C C . LEU H . 45 ? -66.919 -47.365 11.073 0.00 0 H +ATOM 17808 O O . LEU H . 45 ? -68.033 -47.386 10.548 0.00 0 H +ATOM 17809 C CB . LEU H . 45 ? -65.495 -49.184 10.214 0.00 0 H +ATOM 17810 C CG . LEU H . 45 ? -64.260 -50.072 10.348 0.00 0 H +ATOM 17811 C CD1 . LEU H . 45 ? -63.784 -50.465 8.963 0.00 0 H +ATOM 17812 C CD2 . LEU H . 45 ? -63.141 -49.370 11.085 0.00 0 H +ATOM 17813 N N . GLU H . 46 ? -66.252 -46.238 11.311 0.00 0 H +ATOM 17814 C CA . GLU H . 46 ? -66.862 -44.937 11.056 0.00 0 H +ATOM 17815 C C . GLU H . 46 ? -65.984 -44.043 10.212 0.00 0 H +ATOM 17816 O O . GLU H . 46 ? -64.785 -43.899 10.468 0.00 0 H +ATOM 17817 C CB . GLU H . 46 ? -67.201 -44.233 12.364 0.00 0 H +ATOM 17818 C CG . GLU H . 46 ? -68.430 -43.341 12.291 0.00 0 H +ATOM 17819 C CD . GLU H . 46 ? -69.082 -43.127 13.653 0.00 0 H +ATOM 17820 O OE1 . GLU H . 46 ? -70.207 -42.586 13.681 0.00 0 H +ATOM 17821 O OE2 . GLU H . 46 ? -68.482 -43.499 14.695 -3.21 0 H +ATOM 17822 N N . TRP H . 47 ? -66.598 -43.448 9.198 -1.09 0 H +ATOM 17823 C CA . TRP H . 47 ? -65.915 -42.496 8.343 0.00 0 H +ATOM 17824 C C . TRP H . 47 ? -66.033 -41.129 8.948 0.00 0 H +ATOM 17825 O O . TRP H . 47 ? -67.120 -40.708 9.330 0.00 0 H +ATOM 17826 C CB . TRP H . 47 ? -66.500 -42.529 6.934 0.00 0 H +ATOM 17827 C CG . TRP H . 47 ? -65.710 -41.671 5.989 0.00 0 H +ATOM 17828 C CD1 . TRP H . 47 ? -64.443 -41.927 5.450 0.00 0 H +ATOM 17829 C CD2 . TRP H . 47 ? -66.087 -40.356 5.478 0.00 0 H +ATOM 17830 N NE1 . TRP H . 47 ? -64.032 -40.889 4.658 0.00 0 H +ATOM 17831 C CE2 . TRP H . 47 ? -64.971 -39.910 4.632 0.00 0 H +ATOM 17832 C CE3 . TRP H . 47 ? -67.192 -39.534 5.629 0.00 0 H +ATOM 17833 C CZ2 . TRP H . 47 ? -64.996 -38.697 3.974 0.00 0 H +ATOM 17834 C CZ3 . TRP H . 47 ? -67.200 -38.310 4.969 0.00 0 H +ATOM 17835 C CH2 . TRP H . 47 ? -66.132 -37.904 4.161 0.00 0 H +ATOM 17836 N N . LEU H . 48 ? -64.917 -40.425 9.066 0.00 0 H +ATOM 17837 C CA . LEU H . 48 ? -64.912 -39.145 9.764 0.00 0 H +ATOM 17838 C C . LEU H . 48 ? -64.924 -37.993 8.783 0.00 0 H +ATOM 17839 O O . LEU H . 48 ? -65.803 -37.132 8.846 0.00 0 H +ATOM 17840 C CB . LEU H . 48 ? -63.712 -39.036 10.712 0.00 0 H +ATOM 17841 C CG . LEU H . 48 ? -63.659 -40.092 11.817 0.00 0 H +ATOM 17842 C CD1 . LEU H . 48 ? -62.411 -39.951 12.654 0.00 0 H +ATOM 17843 C CD2 . LEU H . 48 ? -64.872 -40.021 12.715 0.00 0 H +ATOM 17844 N N . GLY H . 49 ? -63.944 -38.003 7.877 0.00 0 H +ATOM 17845 C CA . GLY H . 49 ? -63.763 -36.977 6.859 0.00 0 H +ATOM 17846 C C . GLY H . 49 ? -62.584 -37.250 5.933 0.00 0 H +ATOM 17847 O O . GLY H . 49 ? -61.857 -38.249 6.092 0.00 0 H +ATOM 17848 N N . GLU H . 50 ? -62.406 -36.365 4.951 0.00 0 H +ATOM 17849 C CA . GLU H . 50 ? -61.267 -36.432 4.033 0.00 0 H +ATOM 17850 C C . GLU H . 50 ? -60.715 -35.045 3.731 0.00 0 H +ATOM 17851 O O . GLU H . 50 ? -61.445 -34.049 3.785 0.00 0 H +ATOM 17852 C CB . GLU H . 50 ? -61.635 -37.167 2.739 0.00 0 H +ATOM 17853 C CG . GLU H . 50 ? -62.795 -36.581 1.949 0.00 0 H +ATOM 17854 C CD . GLU H . 50 ? -63.003 -37.266 0.604 0.00 0 H +ATOM 17855 O OE1 . GLU H . 50 ? -62.399 -38.332 0.369 0.00 0 H +ATOM 17856 O OE2 . GLU H . 50 ? -63.775 -36.743 -0.229 0.00 0 H +ATOM 17857 N N . ILE H . 51 ? -59.428 -34.978 3.411 0.00 0 H +ATOM 17858 C CA . ILE H . 51 ? -58.771 -33.697 3.162 0.00 0 H +ATOM 17859 C C . ILE H . 51 ? -57.673 -33.859 2.102 0.00 0 H +ATOM 17860 O O . ILE H . 51 ? -56.966 -34.875 2.091 0.00 0 H +ATOM 17861 C CB . ILE H . 51 ? -58.245 -33.080 4.490 0.00 0 H +ATOM 17862 C CG1 . ILE H . 51 ? -57.501 -31.761 4.263 0.00 0 H +ATOM 17863 C CG2 . ILE H . 51 ? -57.400 -34.082 5.277 0.00 0 H +ATOM 17864 C CD1 . ILE H . 51 ? -57.381 -30.915 5.511 0.00 0 H +ATOM 17865 N N . LEU H . 52 ? -57.562 -32.876 1.199 0.00 0 H +ATOM 17866 C CA . LEU H . 52 ? -56.570 -32.899 0.115 0.00 0 H +ATOM 17867 C C . LEU H . 52 ? -55.398 -31.976 0.406 0.00 0 H +ATOM 17868 O O . LEU H . 52 ? -55.505 -30.767 0.223 0.00 0 H +ATOM 17869 C CB . LEU H . 52 ? -57.220 -32.527 -1.222 0.00 0 H +ATOM 17870 C CG . LEU H . 52 ? -56.402 -32.713 -2.512 0.00 0 H +ATOM 17871 C CD1 . LEU H . 52 ? -56.072 -34.177 -2.776 0.00 0 H +ATOM 17872 C CD2 . LEU H . 52 ? -57.139 -32.118 -3.703 0.00 0 H +ATOM 17873 N N . PRO H . 53 ? -54.270 -32.551 0.853 0.00 0 H +ATOM 17874 C CA . PRO H . 53 ? -53.062 -31.855 1.320 0.00 0 H +ATOM 17875 C C . PRO H . 53 ? -52.730 -30.490 0.670 0.00 0 H +ATOM 17876 O O . PRO H . 53 ? -52.490 -29.509 1.380 -0.81 0 H +ATOM 17877 C CB . PRO H . 53 ? -51.961 -32.884 1.055 0.00 0 H +ATOM 17878 C CG . PRO H . 53 ? -52.641 -34.187 1.288 0.00 0 H +ATOM 17879 C CD . PRO H . 53 ? -54.105 -34.014 0.957 0.00 0 H +ATOM 17880 N N . GLY H . 54 ? -52.713 -30.414 -0.653 0.00 0 H +ATOM 17881 C CA . GLY H . 54 ? -52.321 -29.162 -1.309 0.00 0 H +ATOM 17882 C C . GLY H . 54 ? -53.320 -28.034 -1.091 0.00 0 H +ATOM 17883 O O . GLY H . 54 ? -52.956 -26.928 -0.708 0.00 0 H +ATOM 17884 N N . SER H . 55 ? -54.587 -28.344 -1.337 0.00 0 H +ATOM 17885 C CA . SER H . 55 ? -55.671 -27.386 -1.310 0.00 0 H +ATOM 17886 C C . SER H . 55 ? -56.088 -27.099 0.113 0.00 0 H +ATOM 17887 O O . SER H . 55 ? -55.356 -27.399 1.055 -2.69 0 H +ATOM 17888 C CB . SER H . 55 ? -56.852 -27.995 -2.041 0.00 0 H +ATOM 17889 O OG . SER H . 55 ? -57.175 -29.258 -1.477 0.00 0 H +ATOM 17890 N N . GLY H . 56 ? -57.273 -26.519 0.267 -1.51 0 H +ATOM 17891 C CA . GLY H . 56 ? -57.904 -26.403 1.575 0.00 0 H +ATOM 17892 C C . GLY H . 56 ? -59.273 -27.061 1.565 0.00 0 H +ATOM 17893 O O . GLY H . 56 ? -60.171 -26.644 2.305 -0.40 0 H +ATOM 17894 N N . TYR H . 57 ? -59.435 -28.082 0.716 0.00 0 H +ATOM 17895 C CA . TYR H . 57 ? -60.712 -28.781 0.548 0.00 0 H +ATOM 17896 C C . TYR H . 57 ? -60.887 -29.826 1.635 0.00 0 H +ATOM 17897 O O . TYR H . 57 ? -59.977 -30.611 1.913 0.00 0 H +ATOM 17898 C CB . TYR H . 57 ? -60.808 -29.441 -0.837 0.00 0 H +ATOM 17899 C CG . TYR H . 57 ? -60.599 -28.498 -2.018 0.00 0 H +ATOM 17900 C CD1 . TYR H . 57 ? -61.095 -27.192 -1.988 0.00 0 H +ATOM 17901 C CD2 . TYR H . 57 ? -59.928 -28.920 -3.174 0.00 0 H +ATOM 17902 C CE1 . TYR H . 57 ? -60.911 -26.325 -3.053 0.00 0 H +ATOM 17903 C CE2 . TYR H . 57 ? -59.740 -28.055 -4.247 0.00 0 H +ATOM 17904 C CZ . TYR H . 57 ? -60.236 -26.758 -4.179 0.00 0 H +ATOM 17905 O OH . TYR H . 57 ? -60.080 -25.871 -5.220 0.00 0 H +ATOM 17906 N N . ILE H . 58 ? -62.053 -29.815 2.268 0.00 0 H +ATOM 17907 C CA . ILE H . 58 ? -62.376 -30.794 3.303 0.00 0 H +ATOM 17908 C C . ILE H . 58 ? -63.803 -31.298 3.107 0.00 0 H +ATOM 17909 O O . ILE H . 58 ? -64.669 -30.571 2.600 -0.54 0 H +ATOM 17910 C CB . ILE H . 58 ? -62.236 -30.231 4.738 0.00 0 H +ATOM 17911 C CG1 . ILE H . 58 ? -60.998 -29.361 4.889 0.00 0 H +ATOM 17912 C CG2 . ILE H . 58 ? -62.161 -31.358 5.755 0.00 0 H +ATOM 17913 C CD1 . ILE H . 58 ? -60.726 -28.967 6.322 0.00 0 H +ATOM 17914 N N . HIS H . 59 ? -64.030 -32.553 3.493 0.00 0 H +ATOM 17915 C CA . HIS H . 59 ? -65.360 -33.123 3.532 0.00 0 H +ATOM 17916 C C . HIS H . 59 ? -65.516 -33.884 4.808 0.00 0 H +ATOM 17917 O O . HIS H . 59 ? -64.826 -34.878 5.032 0.00 0 H +ATOM 17918 C CB . HIS H . 59 ? -65.634 -33.972 2.294 0.00 0 H +ATOM 17919 C CG . HIS H . 59 ? -65.678 -33.167 1.018 0.00 0 H +ATOM 17920 N ND1 . HIS H . 59 ? -66.775 -32.496 0.624 -0.59 0 H +ATOM 17921 C CD2 . HIS H . 59 ? -64.695 -32.899 0.070 0.00 0 H +ATOM 17922 C CE1 . HIS H . 59 ? -66.520 -31.851 -0.531 0.00 0 H +ATOM 17923 N NE2 . HIS H . 59 ? -65.247 -32.099 -0.871 0.00 0 H +ATOM 17924 N N . TYR H . 60 ? -66.410 -33.370 5.660 -2.61 0 H +ATOM 17925 C CA . TYR H . 60 ? -66.679 -33.870 7.012 0.00 0 H +ATOM 17926 C C . TYR H . 60 ? -67.898 -34.766 6.996 0.00 0 H +ATOM 17927 O O . TYR H . 60 ? -68.801 -34.586 6.181 0.00 0 H +ATOM 17928 C CB . TYR H . 60 ? -66.985 -32.699 7.968 0.00 0 H +ATOM 17929 C CG . TYR H . 60 ? -65.787 -31.897 8.432 0.00 0 H +ATOM 17930 C CD1 . TYR H . 60 ? -65.515 -30.629 7.905 0.00 0 H +ATOM 17931 C CD2 . TYR H . 60 ? -64.924 -32.402 9.406 0.00 0 H +ATOM 17932 C CE1 . TYR H . 60 ? -64.408 -29.895 8.333 0.00 0 H +ATOM 17933 C CE2 . TYR H . 60 ? -63.822 -31.678 9.845 0.00 0 H +ATOM 17934 C CZ . TYR H . 60 ? -63.556 -30.428 9.310 0.00 0 H +ATOM 17935 O OH . TYR H . 60 ? -62.442 -29.730 9.759 -1.48 0 H +ATOM 17936 N N . ASN H . 61 ? -67.936 -35.729 7.907 0.00 0 H +ATOM 17937 C CA . ASN H . 61 ? -69.188 -36.365 8.255 0.00 0 H +ATOM 17938 C C . ASN H . 61 ? -69.816 -35.450 9.299 0.00 0 H +ATOM 17939 O O . ASN H . 61 ? -69.174 -35.115 10.292 0.00 0 H +ATOM 17940 C CB . ASN H . 61 ? -68.929 -37.766 8.798 0.00 0 H +ATOM 17941 C CG . ASN H . 61 ? -70.096 -38.328 9.587 0.00 0 H +ATOM 17942 O OD1 . ASN H . 61 ? -71.144 -37.699 9.722 0.00 0 H +ATOM 17943 N ND2 . ASN H . 61 ? -69.908 -39.523 10.125 -6.98 0 H +ATOM 17944 N N . GLU H . 62 ? -71.060 -35.041 9.056 -1.09 0 H +ATOM 17945 C CA . GLU H . 62 ? -71.752 -34.024 9.858 0.00 0 H +ATOM 17946 C C . GLU H . 62 ? -71.796 -34.344 11.339 0.00 0 H +ATOM 17947 O O . GLU H . 62 ? -71.759 -33.441 12.178 -1.88 0 H +ATOM 17948 C CB . GLU H . 62 ? -73.166 -33.801 9.333 0.00 0 H +ATOM 17949 C CG . GLU H . 62 ? -73.226 -32.950 8.075 0.00 0 H +ATOM 17950 C CD . GLU H . 62 ? -73.451 -31.482 8.377 0.00 0 H +ATOM 17951 O OE1 . GLU H . 62 ? -72.499 -30.679 8.231 -3.21 0 H +ATOM 17952 O OE2 . GLU H . 62 ? -74.588 -31.131 8.767 0.00 0 H +ATOM 17953 N N . LYS H . 63 ? -71.854 -35.632 11.657 0.00 0 H +ATOM 17954 C CA . LYS H . 63 ? -71.813 -36.094 13.040 0.00 0 H +ATOM 17955 C C . LYS H . 63 ? -70.603 -35.531 13.813 0.00 0 H +ATOM 17956 O O . LYS H . 63 ? -70.683 -35.313 15.021 -4.43 0 H +ATOM 17957 C CB . LYS H . 63 ? -71.833 -37.629 13.066 0.00 0 H +ATOM 17958 C CG . LYS H . 63 ? -72.052 -38.264 14.436 0.00 0 H +ATOM 17959 C CD . LYS H . 63 ? -72.262 -39.775 14.326 0.00 0 H +ATOM 17960 C CE . LYS H . 63 ? -71.805 -40.526 15.578 0.00 0 H +ATOM 17961 N NZ . LYS H . 63 ? -72.846 -40.630 16.637 0.00 0 H +ATOM 17962 N N . PHE H . 64 ? -69.508 -35.259 13.104 0.00 0 H +ATOM 17963 C CA . PHE H . 64 ? -68.222 -34.952 13.725 0.00 0 H +ATOM 17964 C C . PHE H . 64 ? -67.732 -33.518 13.534 0.00 0 H +ATOM 17965 O O . PHE H . 64 ? -66.589 -33.201 13.895 0.00 0 H +ATOM 17966 C CB . PHE H . 64 ? -67.166 -35.932 13.223 0.00 0 H +ATOM 17967 C CG . PHE H . 64 ? -67.319 -37.306 13.780 0.00 0 H +ATOM 17968 C CD1 . PHE H . 64 ? -68.183 -38.214 13.191 0.00 0 H +ATOM 17969 C CD2 . PHE H . 64 ? -66.602 -37.692 14.908 0.00 0 H +ATOM 17970 C CE1 . PHE H . 64 ? -68.339 -39.487 13.724 0.00 0 H +ATOM 17971 C CE2 . PHE H . 64 ? -66.747 -38.964 15.445 0.00 0 H +ATOM 17972 C CZ . PHE H . 64 ? -67.621 -39.866 14.853 0.00 0 H +ATOM 17973 N N . LYS H . 65 ? -68.585 -32.655 12.976 0.00 0 H +ATOM 17974 C CA . LYS H . 65 ? -68.283 -31.222 12.907 0.00 0 H +ATOM 17975 C C . LYS H . 65 ? -68.185 -30.622 14.301 0.00 0 H +ATOM 17976 O O . LYS H . 65 ? -69.000 -30.921 15.177 0.00 0 H +ATOM 17977 C CB . LYS H . 65 ? -69.314 -30.459 12.073 0.00 0 H +ATOM 17978 C CG . LYS H . 65 ? -68.891 -30.266 10.622 0.00 0 H +ATOM 17979 C CD . LYS H . 65 ? -69.733 -29.212 9.920 0.00 0 H +ATOM 17980 C CE . LYS H . 65 ? -69.578 -29.301 8.408 0.00 0 H +ATOM 17981 N NZ . LYS H . 65 ? -68.237 -28.853 7.943 0.00 0 H +ATOM 17982 N N . GLY H . 66 ? -67.170 -29.786 14.501 -2.19 0 H +ATOM 17983 C CA . GLY H . 66 ? -66.893 -29.209 15.811 0.00 0 H +ATOM 17984 C C . GLY H . 66 ? -66.063 -30.152 16.659 0.00 0 H +ATOM 17985 O O . GLY H . 66 ? -65.344 -29.715 17.556 -2.55 0 H +ATOM 17986 N N . LYS H . 67 ? -66.157 -31.448 16.365 0.00 0 H +ATOM 17987 C CA . LYS H . 67 ? -65.412 -32.470 17.087 0.00 0 H +ATOM 17988 C C . LYS H . 67 ? -64.038 -32.714 16.481 0.00 0 H +ATOM 17989 O O . LYS H . 67 ? -63.014 -32.594 17.165 0.00 0 H +ATOM 17990 C CB . LYS H . 67 ? -66.202 -33.777 17.122 0.00 0 H +ATOM 17991 C CG . LYS H . 67 ? -65.384 -34.984 17.572 0.00 0 H +ATOM 17992 C CD . LYS H . 67 ? -65.077 -34.962 19.062 0.00 0 H +ATOM 17993 C CE . LYS H . 67 ? -66.294 -35.362 19.884 0.00 0 H +ATOM 17994 N NZ . LYS H . 67 ? -66.116 -34.983 21.311 -1.26 0 H +ATOM 17995 N N . ALA H . 68 ? -64.035 -33.085 15.202 0.00 0 H +ATOM 17996 C CA . ALA H . 68 ? -62.808 -33.354 14.460 0.00 0 H +ATOM 17997 C C . ALA H . 68 ? -62.431 -32.148 13.599 0.00 0 H +ATOM 17998 O O . ALA H . 68 ? -63.293 -31.536 12.950 0.00 0 H +ATOM 17999 C CB . ALA H . 68 ? -62.973 -34.596 13.603 0.00 0 H +ATOM 18000 N N . THR H . 69 ? -61.146 -31.806 13.612 0.00 0 H +ATOM 18001 C CA . THR H . 69 ? -60.616 -30.709 12.807 0.00 0 H +ATOM 18002 C C . THR H . 69 ? -59.504 -31.241 11.922 0.00 0 H +ATOM 18003 O O . THR H . 69 ? -58.545 -31.855 12.427 0.00 0 H +ATOM 18004 C CB . THR H . 69 ? -59.990 -29.609 13.679 0.00 0 H +ATOM 18005 O OG1 . THR H . 69 ? -60.698 -29.502 14.924 -3.62 0 H +ATOM 18006 C CG2 . THR H . 69 ? -59.991 -28.281 12.937 0.00 0 H +ATOM 18007 N N . PHE H . 70 ? -59.607 -30.996 10.615 0.00 0 H +ATOM 18008 C CA . PHE H . 70 ? -58.600 -31.522 9.689 0.00 0 H +ATOM 18009 C C . PHE H . 70 ? -57.622 -30.470 9.158 0.00 0 H +ATOM 18010 O O . PHE H . 70 ? -58.027 -29.434 8.614 0.00 0 H +ATOM 18011 C CB . PHE H . 70 ? -59.258 -32.301 8.540 0.00 0 H +ATOM 18012 C CG . PHE H . 70 ? -60.143 -33.433 8.993 0.00 0 H +ATOM 18013 C CD1 . PHE H . 70 ? -59.638 -34.468 9.765 0.00 0 H +ATOM 18014 C CD2 . PHE H . 70 ? -61.469 -33.470 8.631 0.00 0 H +ATOM 18015 C CE1 . PHE H . 70 ? -60.450 -35.510 10.189 0.00 0 H +ATOM 18016 C CE2 . PHE H . 70 ? -62.285 -34.511 9.038 0.00 0 H +ATOM 18017 C CZ . PHE H . 70 ? -61.777 -35.534 9.821 0.00 0 H +ATOM 18018 N N . THR H . 71 ? -56.332 -30.738 9.347 0.00 0 H +ATOM 18019 C CA . THR H . 71 ? -55.268 -29.977 8.690 0.00 0 H +ATOM 18020 C C . THR H . 71 ? -54.241 -30.923 8.072 0.00 0 H +ATOM 18021 O O . THR H . 71 ? -54.167 -32.107 8.436 0.00 0 H +ATOM 18022 C CB . THR H . 71 ? -54.511 -29.035 9.652 0.00 0 H +ATOM 18023 O OG1 . THR H . 71 ? -53.871 -29.801 10.681 -1.07 0 H +ATOM 18024 C CG2 . THR H . 71 ? -55.433 -28.001 10.263 0.00 0 H +ATOM 18025 N N . THR H . 72 ? -53.454 -30.394 7.136 0.00 0 H +ATOM 18026 C CA . THR H . 72 ? -52.321 -31.116 6.562 0.00 0 H +ATOM 18027 C C . THR H . 72 ? -51.141 -30.166 6.494 0.00 0 H +ATOM 18028 O O . THR H . 72 ? -51.291 -28.969 6.736 0.00 0 H +ATOM 18029 C CB . THR H . 72 ? -52.624 -31.619 5.145 0.00 0 H +ATOM 18030 O OG1 . THR H . 72 ? -52.894 -30.500 4.297 -0.40 0 H +ATOM 18031 C CG2 . THR H . 72 ? -53.837 -32.534 5.142 0.00 0 H +ATOM 18032 N N . ASP H . 73 ? -49.976 -30.702 6.152 0.00 0 H +ATOM 18033 C CA . ASP H . 73 ? -48.749 -29.924 6.068 0.00 0 H +ATOM 18034 C C . ASP H . 73 ? -47.843 -30.486 4.954 0.00 0 H +ATOM 18035 O O . ASP H . 73 ? -47.209 -31.548 5.104 0.00 0 H +ATOM 18036 C CB . ASP H . 73 ? -48.044 -29.934 7.428 0.00 0 H +ATOM 18037 C CG . ASP H . 73 ? -46.736 -29.147 7.436 0.00 0 H +ATOM 18038 O OD1 . ASP H . 73 ? -46.181 -28.812 6.361 0.00 0 H +ATOM 18039 O OD2 . ASP H . 73 ? -46.249 -28.871 8.553 0.00 0 H +ATOM 18040 N N . THR H . 74 ? -47.786 -29.749 3.845 -3.28 0 H +ATOM 18041 C CA . THR H . 74 ? -47.107 -30.186 2.630 0.00 0 H +ATOM 18042 C C . THR H . 74 ? -45.594 -30.370 2.800 0.00 0 H +ATOM 18043 O O . THR H . 74 ? -45.020 -31.293 2.222 -1.48 0 H +ATOM 18044 C CB . THR H . 74 ? -47.384 -29.210 1.476 0.00 0 H +ATOM 18045 O OG1 . THR H . 74 ? -48.765 -28.860 1.486 -0.81 0 H +ATOM 18046 C CG2 . THR H . 74 ? -47.047 -29.840 0.127 0.00 0 H +ATOM 18047 N N . SER H . 75 ? -44.955 -29.508 3.591 0.00 0 H +ATOM 18048 C CA . SER H . 75 ? -43.499 -29.513 3.705 0.00 0 H +ATOM 18049 C C . SER H . 75 ? -42.951 -30.650 4.572 0.00 0 H +ATOM 18050 O O . SER H . 75 ? -41.733 -30.818 4.693 0.00 0 H +ATOM 18051 C CB . SER H . 75 ? -42.985 -28.158 4.193 0.00 0 H +ATOM 18052 O OG . SER H . 75 ? -43.385 -27.891 5.523 0.00 0 H +ATOM 18053 N N . SER H . 76 ? -43.850 -31.434 5.167 0.00 0 H +ATOM 18054 C CA . SER H . 76 ? -43.462 -32.588 5.979 0.00 0 H +ATOM 18055 C C . SER H . 76 ? -44.299 -33.803 5.598 0.00 0 H +ATOM 18056 O O . SER H . 76 ? -44.214 -34.865 6.241 -1.07 0 H +ATOM 18057 C CB . SER H . 76 ? -43.655 -32.275 7.458 0.00 0 H +ATOM 18058 O OG . SER H . 76 ? -45.008 -31.950 7.699 -1.07 0 H +ATOM 18059 N N . ASN H . 77 ? -45.122 -33.637 4.564 0.00 0 H +ATOM 18060 C CA . ASN H . 77 ? -45.976 -34.713 4.064 0.00 0 H +ATOM 18061 C C . ASN H . 77 ? -46.933 -35.314 5.099 0.00 0 H +ATOM 18062 O O . ASN H . 77 ? -47.351 -36.470 4.974 0.00 0 H +ATOM 18063 C CB . ASN H . 77 ? -45.114 -35.808 3.436 0.00 0 H +ATOM 18064 C CG . ASN H . 77 ? -44.399 -35.333 2.197 0.00 0 H +ATOM 18065 O OD1 . ASN H . 77 ? -44.977 -34.624 1.375 0.00 0 H +ATOM 18066 N ND2 . ASN H . 77 ? -43.135 -35.713 2.057 0.00 0 H +ATOM 18067 N N . THR H . 78 ? -47.306 -34.508 6.089 0.00 0 H +ATOM 18068 C CA . THR H . 78 ? -47.982 -34.996 7.289 0.00 0 H +ATOM 18069 C C . THR H . 78 ? -49.422 -34.497 7.388 0.00 0 H +ATOM 18070 O O . THR H . 78 ? -49.673 -33.296 7.284 0.00 0 H +ATOM 18071 C CB . THR H . 78 ? -47.171 -34.598 8.544 0.00 0 H +ATOM 18072 O OG1 . THR H . 78 ? -45.894 -35.249 8.500 -2.28 0 H +ATOM 18073 C CG2 . THR H . 78 ? -47.887 -34.989 9.820 0.00 0 H +ATOM 18074 N N . ALA H . 79 ? -50.360 -35.423 7.566 0.00 0 H +ATOM 18075 C CA . ALA H . 79 ? -51.758 -35.072 7.821 0.00 0 H +ATOM 18076 C C . ALA H . 79 ? -52.030 -35.038 9.322 0.00 0 H +ATOM 18077 O O . ALA H . 79 ? -51.370 -35.723 10.094 0.00 0 H +ATOM 18078 C CB . ALA H . 79 ? -52.692 -36.057 7.135 0.00 0 H +ATOM 18079 N N . TYR H . 80 ? -53.006 -34.241 9.736 0.00 0 H +ATOM 18080 C CA . TYR H . 80 ? -53.351 -34.151 11.147 0.00 0 H +ATOM 18081 C C . TYR H . 80 ? -54.837 -34.210 11.360 0.00 0 H +ATOM 18082 O O . TYR H . 80 ? -55.617 -33.628 10.598 0.00 0 H +ATOM 18083 C CB . TYR H . 80 ? -52.849 -32.847 11.752 0.00 0 H +ATOM 18084 C CG . TYR H . 80 ? -51.355 -32.701 11.789 0.00 0 H +ATOM 18085 C CD1 . TYR H . 80 ? -50.585 -33.394 12.722 0.00 0 H +ATOM 18086 C CD2 . TYR H . 80 ? -50.705 -31.857 10.904 0.00 0 H +ATOM 18087 C CE1 . TYR H . 80 ? -49.203 -33.252 12.757 0.00 0 H +ATOM 18088 C CE2 . TYR H . 80 ? -49.335 -31.713 10.936 0.00 0 H +ATOM 18089 C CZ . TYR H . 80 ? -48.594 -32.406 11.859 0.00 0 H +ATOM 18090 O OH . TYR H . 80 ? -47.236 -32.249 11.873 -2.28 0 H +ATOM 18091 N N . MET H . 81 ? -55.224 -34.907 12.418 0.00 0 H +ATOM 18092 C CA . MET H . 81 ? -56.584 -34.798 12.936 0.00 0 H +ATOM 18093 C C . MET H . 81 ? -56.552 -34.258 14.353 0.00 0 H +ATOM 18094 O O . MET H . 81 ? -55.650 -34.557 15.123 0.00 0 H +ATOM 18095 C CB . MET H . 81 ? -57.323 -36.134 12.890 0.00 0 H +ATOM 18096 C CG . MET H . 81 ? -58.797 -36.010 13.224 0.00 0 H +ATOM 18097 S SD . MET H . 81 ? -59.701 -37.549 12.995 0.00 0 H +ATOM 18098 C CE . MET H . 81 ? -58.936 -38.577 14.249 0.00 0 H +ATOM 18099 N N . GLN H . 82 ? -57.546 -33.442 14.668 0.00 0 H +ATOM 18100 C CA . GLN H . 82 ? -57.707 -32.895 15.993 0.00 0 H +ATOM 18101 C C . GLN H . 82 ? -59.074 -33.267 16.531 0.00 0 H +ATOM 18102 O O . GLN H . 82 ? -60.107 -33.056 15.892 0.00 0 H +ATOM 18103 C CB . GLN H . 82 ? -57.550 -31.390 15.957 0.00 0 H +ATOM 18104 C CG . GLN H . 82 ? -57.165 -30.796 17.292 0.00 0 H +ATOM 18105 C CD . GLN H . 82 ? -56.324 -29.545 17.135 0.00 0 H +ATOM 18106 O OE1 . GLN H . 82 ? -55.444 -29.475 16.270 -2.14 0 H +ATOM 18107 N NE2 . GLN H . 82 ? -56.586 -28.551 17.976 0.00 0 H +ATOM 18108 N N . LEU H . 83 ? -59.054 -33.833 17.726 0.00 0 H +ATOM 18109 C CA . LEU H . 83 ? -60.246 -34.292 18.418 0.00 0 H +ATOM 18110 C C . LEU H . 83 ? -60.339 -33.432 19.675 0.00 0 H +ATOM 18111 O O . LEU H . 83 ? -59.371 -33.347 20.458 0.00 0 H +ATOM 18112 C CB . LEU H . 83 ? -60.050 -35.762 18.798 0.00 0 H +ATOM 18113 C CG . LEU H . 83 ? -60.751 -36.970 18.143 0.00 0 H +ATOM 18114 C CD1 . LEU H . 83 ? -61.481 -36.706 16.836 0.00 0 H +ATOM 18115 C CD2 . LEU H . 83 ? -59.704 -38.051 17.955 0.00 0 H +ATOM 18116 N N . SER H . 84 ? -61.484 -32.779 19.857 0.00 0 H +ATOM 18117 C CA . SER H . 84 ? -61.665 -31.847 20.968 0.00 0 H +ATOM 18118 C C . SER H . 84 ? -62.846 -32.248 21.840 0.00 0 H +ATOM 18119 O O . SER H . 84 ? -63.664 -33.075 21.428 0.00 0 H +ATOM 18120 C CB . SER H . 84 ? -61.852 -30.426 20.437 0.00 0 H +ATOM 18121 O OG . SER H . 84 ? -63.059 -30.326 19.698 0.00 0 H +ATOM 18122 N N . SER H . 85 ? -62.932 -31.655 23.037 -3.28 0 H +ATOM 18123 C CA . SER H . 85 ? -63.957 -31.997 24.042 0.00 0 H +ATOM 18124 C C . SER H . 85 ? -64.010 -33.503 24.256 0.00 0 H +ATOM 18125 O O . SER H . 85 ? -65.089 -34.098 24.261 -1.07 0 H +ATOM 18126 C CB . SER H . 85 ? -65.344 -31.491 23.624 0.00 0 H +ATOM 18127 O OG . SER H . 85 ? -65.289 -30.149 23.182 0.00 0 H +ATOM 18128 N N . LEU H . 86 ? -62.840 -34.114 24.414 0.00 0 H +ATOM 18129 C CA . LEU H . 86 ? -62.733 -35.560 24.445 0.00 0 H +ATOM 18130 C C . LEU H . 86 ? -63.606 -36.153 25.534 0.00 0 H +ATOM 18131 O O . LEU H . 86 ? -63.482 -35.793 26.707 0.00 0 H +ATOM 18132 C CB . LEU H . 86 ? -61.279 -35.982 24.642 0.00 0 H +ATOM 18133 C CG . LEU H . 86 ? -60.347 -35.914 23.435 0.00 0 H +ATOM 18134 C CD1 . LEU H . 86 ? -58.919 -35.862 23.922 0.00 0 H +ATOM 18135 C CD2 . LEU H . 86 ? -60.530 -37.107 22.510 0.00 0 H +ATOM 18136 N N . THR H . 87 ? -64.510 -37.041 25.130 0.00 0 H +ATOM 18137 C CA . THR H . 87 ? -65.338 -37.807 26.072 0.00 0 H +ATOM 18138 C C . THR H . 87 ? -65.011 -39.301 25.999 0.00 0 H +ATOM 18139 O O . THR H . 87 ? -64.089 -39.710 25.291 0.00 0 H +ATOM 18140 C CB . THR H . 87 ? -66.850 -37.583 25.839 0.00 0 H +ATOM 18141 O OG1 . THR H . 87 ? -67.232 -38.081 24.551 -0.40 0 H +ATOM 18142 C CG2 . THR H . 87 ? -67.196 -36.110 25.928 0.00 0 H +ATOM 18143 N N . SER H . 88 ? -65.765 -40.113 26.732 0.00 0 H +ATOM 18144 C CA . SER H . 88 ? -65.570 -41.566 26.719 0.00 0 H +ATOM 18145 C C . SER H . 88 ? -65.963 -42.167 25.376 0.00 0 H +ATOM 18146 O O . SER H . 88 ? -65.398 -43.177 24.944 0.00 0 H +ATOM 18147 C CB . SER H . 88 ? -66.352 -42.231 27.850 0.00 0 H +ATOM 18148 O OG . SER H . 88 ? -65.585 -42.226 29.041 0.00 0 H +ATOM 18149 N N . GLU H . 89 ? -66.925 -41.530 24.717 -1.09 0 H +ATOM 18150 C CA . GLU H . 89 ? -67.368 -41.965 23.407 0.00 0 H +ATOM 18151 C C . GLU H . 89 ? -66.301 -41.738 22.324 0.00 0 H +ATOM 18152 O O . GLU H . 89 ? -66.482 -42.158 21.186 0.00 0 H +ATOM 18153 C CB . GLU H . 89 ? -68.697 -41.290 23.037 0.00 0 H +ATOM 18154 C CG . GLU H . 89 ? -69.924 -41.878 23.730 0.00 0 H +ATOM 18155 C CD . GLU H . 89 ? -70.566 -43.041 22.974 0.00 0 H +ATOM 18156 O OE1 . GLU H . 89 ? -69.861 -43.792 22.254 -2.55 0 H +ATOM 18157 O OE2 . GLU H . 89 ? -71.797 -43.218 23.106 0.00 0 H +ATOM 18158 N N . ASP H . 90 ? -65.190 -41.093 22.679 0.00 0 H +ATOM 18159 C CA . ASP H . 90 ? -64.129 -40.819 21.708 0.00 0 H +ATOM 18160 C C . ASP H . 90 ? -62.945 -41.780 21.776 0.00 0 H +ATOM 18161 O O . ASP H . 90 ? -62.074 -41.767 20.911 0.00 0 H +ATOM 18162 C CB . ASP H . 90 ? -63.675 -39.366 21.800 0.00 0 H +ATOM 18163 C CG . ASP H . 90 ? -64.715 -38.402 21.255 0.00 0 H +ATOM 18164 O OD1 . ASP H . 90 ? -65.220 -38.611 20.123 -1.07 0 H +ATOM 18165 O OD2 . ASP H . 90 ? -65.032 -37.432 21.970 0.00 0 H +ATOM 18166 N N . SER H . 91 ? -62.926 -42.620 22.803 0.00 0 H +ATOM 18167 C CA . SER H . 91 ? -61.918 -43.666 22.928 0.00 0 H +ATOM 18168 C C . SER H . 91 ? -62.150 -44.698 21.834 0.00 0 H +ATOM 18169 O O . SER H . 91 ? -63.257 -45.245 21.700 -4.69 0 H +ATOM 18170 C CB . SER H . 91 ? -61.984 -44.313 24.306 0.00 0 H +ATOM 18171 O OG . SER H . 91 ? -62.248 -43.336 25.300 -0.40 0 H +ATOM 18172 N N . ALA H . 92 ? -61.100 -44.943 21.049 -0.42 0 H +ATOM 18173 C CA . ALA H . 92 ? -61.181 -45.720 19.816 0.00 0 H +ATOM 18174 C C . ALA H . 92 ? -59.804 -45.800 19.218 0.00 0 H +ATOM 18175 O O . ALA H . 92 ? -58.898 -45.120 19.669 0.00 0 H +ATOM 18176 C CB . ALA H . 92 ? -62.112 -45.040 18.826 0.00 0 H +ATOM 18177 N N . VAL H . 93 ? -59.637 -46.647 18.211 0.00 0 H +ATOM 18178 C CA . VAL H . 93 ? -58.477 -46.528 17.354 0.00 0 H +ATOM 18179 C C . VAL H . 93 ? -58.925 -45.762 16.122 0.00 0 H +ATOM 18180 O O . VAL H . 93 ? -59.968 -46.063 15.554 0.00 0 H +ATOM 18181 C CB . VAL H . 93 ? -57.886 -47.885 16.968 0.00 0 H +ATOM 18182 C CG1 . VAL H . 93 ? -56.778 -47.690 15.944 0.00 0 H +ATOM 18183 C CG2 . VAL H . 93 ? -57.345 -48.594 18.205 0.00 0 H +ATOM 18184 N N . TYR H . 94 ? -58.160 -44.735 15.758 0.00 0 H +ATOM 18185 C CA . TYR H . 94 ? -58.439 -43.928 14.572 0.00 0 H +ATOM 18186 C C . TYR H . 94 ? -57.425 -44.278 13.496 0.00 0 H +ATOM 18187 O O . TYR H . 94 ? -56.215 -44.287 13.751 0.00 0 H +ATOM 18188 C CB . TYR H . 94 ? -58.378 -42.432 14.899 0.00 0 H +ATOM 18189 C CG . TYR H . 94 ? -59.458 -41.961 15.858 0.00 0 H +ATOM 18190 C CD1 . TYR H . 94 ? -59.288 -42.045 17.245 0.00 0 H +ATOM 18191 C CD2 . TYR H . 94 ? -60.652 -41.440 15.382 0.00 0 H +ATOM 18192 C CE1 . TYR H . 94 ? -60.278 -41.622 18.121 0.00 0 H +ATOM 18193 C CE2 . TYR H . 94 ? -61.641 -41.014 16.250 0.00 0 H +ATOM 18194 C CZ . TYR H . 94 ? -61.453 -41.107 17.616 0.00 0 H +ATOM 18195 O OH . TYR H . 94 ? -62.456 -40.674 18.464 0.00 0 H +ATOM 18196 N N . TYR H . 95 ? -57.928 -44.597 12.306 0.00 0 H +ATOM 18197 C CA . TYR H . 95 ? -57.088 -44.908 11.151 0.00 0 H +ATOM 18198 C C . TYR H . 95 ? -57.058 -43.780 10.108 0.00 0 H +ATOM 18199 O O . TYR H . 95 ? -58.059 -43.082 9.893 0.00 0 H +ATOM 18200 C CB . TYR H . 95 ? -57.609 -46.161 10.465 0.00 0 H +ATOM 18201 C CG . TYR H . 95 ? -57.508 -47.429 11.261 0.00 0 H +ATOM 18202 C CD1 . TYR H . 95 ? -58.644 -48.032 11.789 0.00 0 H +ATOM 18203 C CD2 . TYR H . 95 ? -56.277 -48.059 11.443 0.00 0 H +ATOM 18204 C CE1 . TYR H . 95 ? -58.557 -49.214 12.509 0.00 0 H +ATOM 18205 C CE2 . TYR H . 95 ? -56.173 -49.244 12.156 0.00 0 H +ATOM 18206 C CZ . TYR H . 95 ? -57.312 -49.817 12.681 0.00 0 H +ATOM 18207 O OH . TYR H . 95 ? -57.195 -50.991 13.377 -6.17 0 H +ATOM 18208 N N . CYS H . 96 ? -55.909 -43.610 9.461 0.00 0 H +ATOM 18209 C CA . CYS H . 96 ? -55.836 -42.792 8.258 0.00 0 H +ATOM 18210 C C . CYS H . 96 ? -55.610 -43.648 7.017 0.00 0 H +ATOM 18211 O O . CYS H . 96 ? -54.958 -44.700 7.067 0.00 0 H +ATOM 18212 C CB . CYS H . 96 ? -54.784 -41.686 8.368 0.00 0 H +ATOM 18213 S SG . CYS H . 96 ? -53.088 -42.269 8.443 0.00 0 H +ATOM 18214 N N . SER H . 97 ? -56.174 -43.182 5.904 0.00 0 H +ATOM 18215 C CA . SER H . 97 ? -56.089 -43.878 4.627 0.00 0 H +ATOM 18216 C C . SER H . 97 ? -55.900 -42.899 3.474 0.00 0 H +ATOM 18217 O O . SER H . 97 ? -55.548 -41.743 3.685 0.00 0 H +ATOM 18218 C CB . SER H . 97 ? -57.335 -44.735 4.408 0.00 0 H +ATOM 18219 O OG . SER H . 97 ? -57.169 -45.551 3.266 0.00 0 H +ATOM 18220 N N . ARG H . 98 ? -56.169 -43.370 2.263 0.00 0 H +ATOM 18221 C CA . ARG H . 98 ? -55.818 -42.674 1.024 0.00 0 H +ATOM 18222 C C . ARG H . 98 ? -56.923 -42.935 -0.002 0.00 0 H +ATOM 18223 O O . ARG H . 98 ? -57.514 -44.008 0.008 0.00 0 H +ATOM 18224 C CB . ARG H . 98 ? -54.515 -43.287 0.529 0.00 0 H +ATOM 18225 C CG . ARG H . 98 ? -53.691 -42.451 -0.409 0.00 0 H +ATOM 18226 C CD . ARG H . 98 ? -52.415 -43.196 -0.739 0.00 0 H +ATOM 18227 N NE . ARG H . 98 ? -52.628 -44.325 -1.635 0.00 0 H +ATOM 18228 C CZ . ARG H . 98 ? -51.915 -44.543 -2.736 0.00 0 H +ATOM 18229 N NH1 . ARG H . 98 ? -50.929 -43.716 -3.075 -1.09 0 H +ATOM 18230 N NH2 . ARG H . 98 ? -52.179 -45.595 -3.497 -4.37 0 H +ATOM 18231 N N . ALA H . 99 ? -57.217 -41.974 -0.878 0.00 0 H +ATOM 18232 C CA . ALA H . 99 ? -58.286 -42.175 -1.872 0.00 0 H +ATOM 18233 C C . ALA H . 99 ? -58.264 -41.221 -3.059 0.00 0 H +ATOM 18234 O O . ALA H . 99 ? -57.921 -40.039 -2.936 0.00 0 H +ATOM 18235 C CB . ALA H . 99 ? -59.671 -42.157 -1.216 0.00 0 H +ATOM 18236 N N . LEU H . 100 ? -58.642 -41.768 -4.212 0.00 0 H +ATOM 18237 C CA . LEU H . 100 ? -59.036 -40.999 -5.389 0.00 0 H +ATOM 18238 C C . LEU H . 100 ? -60.499 -41.370 -5.589 0.00 0 H +ATOM 18239 O O . LEU H . 100 ? -60.941 -42.360 -5.017 0.00 0 H +ATOM 18240 C CB . LEU H . 100 ? -58.192 -41.435 -6.586 0.00 0 H +ATOM 18241 C CG . LEU H . 100 ? -56.662 -41.404 -6.446 0.00 0 H +ATOM 18242 C CD1 . LEU H . 100 ? -55.990 -42.016 -7.665 0.00 0 H +ATOM 18243 C CD2 . LEU H . 100 ? -56.148 -39.992 -6.228 0.00 0 H +ATOM 18244 N N . ALA H . 101 ? -61.263 -40.598 -6.360 0.00 0 H +ATOM 18245 C CA . ALA H . 101 ? -62.684 -40.949 -6.602 0.00 0 H +ATOM 18246 C C . ALA H . 101 ? -62.810 -42.371 -7.168 0.00 0 H +ATOM 18247 O O . ALA H . 101 ? -63.624 -43.195 -6.726 0.00 0 H +ATOM 18248 C CB . ALA H . 101 ? -63.343 -39.942 -7.538 0.00 0 H +ATOM 18249 N N . LEU H . 102 ? -61.950 -42.631 -8.140 0.00 0 H +ATOM 18250 C CA . LEU H . 102 ? -61.814 -43.913 -8.804 0.00 0 H +ATOM 18251 C C . LEU H . 102 ? -61.347 -45.082 -7.912 0.00 0 H +ATOM 18252 O O . LEU H . 102 ? -61.649 -46.227 -8.223 0.00 0 H +ATOM 18253 C CB . LEU H . 102 ? -60.856 -43.714 -9.994 0.00 0 H +ATOM 18254 C CG . LEU H . 102 ? -59.574 -44.539 -10.089 0.00 0 H +ATOM 18255 C CD1 . LEU H . 102 ? -59.621 -45.384 -11.339 0.00 0 H +ATOM 18256 C CD2 . LEU H . 102 ? -58.364 -43.628 -10.096 0.00 0 H +ATOM 18257 N N . TYR H . 103 ? -60.619 -44.807 -6.828 0.00 0 H +ATOM 18258 C CA . TYR H . 103 ? -59.911 -45.875 -6.079 0.00 0 H +ATOM 18259 C C . TYR H . 103 ? -59.714 -45.563 -4.582 0.00 0 H +ATOM 18260 O O . TYR H . 103 ? -58.861 -44.751 -4.209 0.00 0 H +ATOM 18261 C CB . TYR H . 103 ? -58.553 -46.119 -6.745 0.00 0 H +ATOM 18262 C CG . TYR H . 103 ? -57.977 -47.491 -6.542 0.00 0 H +ATOM 18263 C CD1 . TYR H . 103 ? -58.421 -48.575 -7.305 0.00 0 H +ATOM 18264 C CD2 . TYR H . 103 ? -56.966 -47.709 -5.618 0.00 0 H +ATOM 18265 C CE1 . TYR H . 103 ? -57.884 -49.845 -7.133 0.00 0 H +ATOM 18266 C CE2 . TYR H . 103 ? -56.429 -48.974 -5.434 0.00 0 H +ATOM 18267 C CZ . TYR H . 103 ? -56.894 -50.034 -6.196 0.00 0 H +ATOM 18268 O OH . TYR H . 103 ? -56.351 -51.281 -6.023 -2.14 0 H +ATOM 18269 N N . ALA H . 104 ? -60.486 -46.212 -3.720 0.00 0 H +ATOM 18270 C CA . ALA H . 104 ? -60.557 -45.780 -2.313 0.00 0 H +ATOM 18271 C C . ALA H . 104 ? -59.878 -46.688 -1.301 0.00 0 H +ATOM 18272 O O . ALA H . 104 ? -60.168 -47.887 -1.220 0.00 0 H +ATOM 18273 C CB . ALA H . 104 ? -61.999 -45.496 -1.891 0.00 0 H +ATOM 18274 N N . MET H . 105 ? -58.967 -46.083 -0.540 0.00 0 H +ATOM 18275 C CA . MET H . 105 ? -58.364 -46.664 0.668 0.00 0 H +ATOM 18276 C C . MET H . 105 ? -57.573 -47.920 0.410 0.00 0 H +ATOM 18277 O O . MET H . 105 ? -57.902 -48.982 0.927 0.00 0 H +ATOM 18278 C CB . MET H . 105 ? -59.437 -46.904 1.737 0.00 0 H +ATOM 18279 C CG . MET H . 105 ? -60.414 -45.750 1.820 0.00 0 H +ATOM 18280 S SD . MET H . 105 ? -61.518 -45.774 3.225 0.00 0 H +ATOM 18281 C CE . MET H . 105 ? -62.490 -44.341 2.778 0.00 0 H +ATOM 18282 N N . ASP H . 106 ? -56.530 -47.807 -0.397 0.00 0 H +ATOM 18283 C CA . ASP H . 106 ? -55.739 -48.987 -0.695 0.00 0 H +ATOM 18284 C C . ASP H . 106 ? -54.639 -49.165 0.322 0.00 0 H +ATOM 18285 O O . ASP H . 106 ? -54.229 -50.285 0.589 0.00 0 H +ATOM 18286 C CB . ASP H . 106 ? -55.206 -49.014 -2.141 0.00 0 H +ATOM 18287 C CG . ASP H . 106 ? -54.734 -47.648 -2.649 0.00 0 H +ATOM 18288 O OD1 . ASP H . 106 ? -55.072 -46.609 -2.049 0.00 0 H +ATOM 18289 O OD2 . ASP H . 106 ? -54.034 -47.624 -3.684 -2.55 0 H +ATOM 18290 N N . TYR H . 107 ? -54.183 -48.063 0.909 0.00 0 H +ATOM 18291 C CA . TYR H . 107 ? -53.153 -48.124 1.931 0.00 0 H +ATOM 18292 C C . TYR H . 107 ? -53.614 -47.468 3.227 0.00 0 H +ATOM 18293 O O . TYR H . 107 ? -54.308 -46.449 3.209 0.00 0 H +ATOM 18294 C CB . TYR H . 107 ? -51.875 -47.499 1.412 0.00 0 H +ATOM 18295 C CG . TYR H . 107 ? -51.203 -48.333 0.337 0.00 0 H +ATOM 18296 C CD1 . TYR H . 107 ? -50.134 -49.171 0.658 0.00 0 H +ATOM 18297 C CD2 . TYR H . 107 ? -51.628 -48.279 -1.010 0.00 0 H +ATOM 18298 C CE1 . TYR H . 107 ? -49.505 -49.933 -0.318 0.00 0 H +ATOM 18299 C CE2 . TYR H . 107 ? -51.013 -49.046 -1.990 0.00 0 H +ATOM 18300 C CZ . TYR H . 107 ? -49.945 -49.868 -1.640 0.00 0 H +ATOM 18301 O OH . TYR H . 107 ? -49.300 -50.643 -2.586 0.00 0 H +ATOM 18302 N N . TRP H . 108 ? -53.227 -48.064 4.351 -2.61 0 H +ATOM 18303 C CA . TRP H . 108 ? -53.781 -47.704 5.648 0.00 0 H +ATOM 18304 C C . TRP H . 108 ? -52.716 -47.524 6.669 0.00 0 H +ATOM 18305 O O . TRP H . 108 ? -51.813 -48.351 6.758 0.00 0 H +ATOM 18306 C CB . TRP H . 108 ? -54.702 -48.811 6.137 0.00 0 H +ATOM 18307 C CG . TRP H . 108 ? -56.045 -48.861 5.468 0.00 0 H +ATOM 18308 C CD1 . TRP H . 108 ? -56.333 -49.189 4.143 0.00 0 H +ATOM 18309 C CD2 . TRP H . 108 ? -57.345 -48.608 6.090 0.00 0 H +ATOM 18310 N NE1 . TRP H . 108 ? -57.685 -49.150 3.912 0.00 0 H +ATOM 18311 C CE2 . TRP H . 108 ? -58.349 -48.806 5.039 0.00 0 H +ATOM 18312 C CE3 . TRP H . 108 ? -57.762 -48.239 7.358 0.00 0 H +ATOM 18313 C CZ2 . TRP H . 108 ? -59.697 -48.634 5.277 0.00 0 H +ATOM 18314 C CZ3 . TRP H . 108 ? -59.130 -48.067 7.585 0.00 0 H +ATOM 18315 C CH2 . TRP H . 108 ? -60.071 -48.260 6.567 0.00 0 H +ATOM 18316 N N . GLY H . 109 ? -52.829 -46.469 7.479 0.00 0 H +ATOM 18317 C CA . GLY H . 109 ? -51.952 -46.293 8.629 0.00 0 H +ATOM 18318 C C . GLY H . 109 ? -52.165 -47.432 9.610 0.00 0 H +ATOM 18319 O O . GLY H . 109 ? -53.163 -48.156 9.511 0.00 0 H +ATOM 18320 N N . GLN H . 110 ? -51.237 -47.605 10.551 -1.09 0 H +ATOM 18321 C CA . GLN H . 110 ? -51.324 -48.709 11.507 0.00 0 H +ATOM 18322 C C . GLN H . 110 ? -52.391 -48.452 12.572 0.00 0 H +ATOM 18323 O O . GLN H . 110 ? -52.946 -49.387 13.152 -6.17 0 H +ATOM 18324 C CB . GLN H . 110 ? -49.961 -49.016 12.141 0.00 0 H +ATOM 18325 C CG . GLN H . 110 ? -49.544 -48.107 13.283 0.00 0 H +ATOM 18326 C CD . GLN H . 110 ? -48.792 -46.874 12.821 0.00 0 H +ATOM 18327 O OE1 . GLN H . 110 ? -49.074 -46.290 11.765 0.00 0 H +ATOM 18328 N NE2 . GLN H . 110 ? -47.824 -46.460 13.623 0.00 0 H +ATOM 18329 N N . GLY H . 111 ? -52.678 -47.177 12.805 0.00 0 H +ATOM 18330 C CA . GLY H . 111 ? -53.710 -46.770 13.743 0.00 0 H +ATOM 18331 C C . GLY H . 111 ? -53.148 -45.991 14.906 0.00 0 H +ATOM 18332 O O . GLY H . 111 ? -51.960 -46.077 15.209 0.00 0 H +ATOM 18333 N N . THR H . 112 ? -54.006 -45.214 15.553 0.00 0 H +ATOM 18334 C CA . THR H . 112 ? -53.650 -44.560 16.802 0.00 0 H +ATOM 18335 C C . THR H . 112 ? -54.822 -44.688 17.758 0.00 0 H +ATOM 18336 O O . THR H . 112 ? -55.922 -44.175 17.476 0.00 0 H +ATOM 18337 C CB . THR H . 112 ? -53.287 -43.084 16.582 0.00 0 H +ATOM 18338 O OG1 . THR H . 112 ? -51.965 -43.012 16.042 0.00 0 H +ATOM 18339 C CG2 . THR H . 112 ? -53.327 -42.302 17.887 0.00 0 H +ATOM 18340 N N . SER H . 113 ? -54.596 -45.393 18.872 -0.84 0 H +ATOM 18341 C CA . SER H . 113 ? -55.624 -45.508 19.909 0.00 0 H +ATOM 18342 C C . SER H . 113 ? -55.604 -44.274 20.761 0.00 0 H +ATOM 18343 O O . SER H . 113 ? -54.561 -43.844 21.235 0.00 0 H +ATOM 18344 C CB . SER H . 113 ? -55.467 -46.758 20.784 0.00 0 H +ATOM 18345 O OG . SER H . 113 ? -54.278 -46.705 21.551 0.00 0 H +ATOM 18346 N N . VAL H . 114 ? -56.780 -43.693 20.906 0.00 0 H +ATOM 18347 C CA . VAL H . 114 ? -57.008 -42.634 21.860 0.00 0 H +ATOM 18348 C C . VAL H . 114 ? -57.846 -43.207 22.995 0.00 0 H +ATOM 18349 O O . VAL H . 114 ? -58.972 -43.670 22.774 -3.21 0 H +ATOM 18350 C CB . VAL H . 114 ? -57.749 -41.461 21.222 0.00 0 H +ATOM 18351 C CG1 . VAL H . 114 ? -57.901 -40.343 22.238 0.00 0 H +ATOM 18352 C CG2 . VAL H . 114 ? -56.989 -40.980 19.998 0.00 0 H +ATOM 18353 N N . THR H . 115 ? -57.282 -43.191 24.200 0.00 0 H +ATOM 18354 C CA . THR H . 115 ? -58.014 -43.602 25.395 0.00 0 H +ATOM 18355 C C . THR H . 115 ? -58.302 -42.395 26.279 0.00 0 H +ATOM 18356 O O . THR H . 115 ? -57.380 -41.727 26.748 0.00 0 H +ATOM 18357 C CB . THR H . 115 ? -57.240 -44.641 26.221 0.00 0 H +ATOM 18358 O OG1 . THR H . 115 ? -56.453 -45.463 25.348 -3.35 0 H +ATOM 18359 C CG2 . THR H . 115 ? -58.212 -45.491 27.026 0.00 0 H +ATOM 18360 N N . VAL H . 116 ? -59.584 -42.136 26.498 0.00 0 H +ATOM 18361 C CA . VAL H . 116 ? -60.039 -41.003 27.290 0.00 0 H +ATOM 18362 C C . VAL H . 116 ? -60.404 -41.515 28.688 0.00 0 H +ATOM 18363 O O . VAL H . 116 ? -61.378 -42.247 28.863 -6.43 0 H +ATOM 18364 C CB . VAL H . 116 ? -61.230 -40.305 26.597 0.00 0 H +ATOM 18365 C CG1 . VAL H . 116 ? -61.674 -39.079 27.363 0.00 0 H +ATOM 18366 C CG2 . VAL H . 116 ? -60.849 -39.918 25.176 0.00 0 H +ATOM 18367 N N . SER H . 117 ? -59.611 -41.130 29.678 0.00 0 H +ATOM 18368 C CA . SER H . 117 ? -59.704 -41.724 31.001 0.00 0 H +ATOM 18369 C C . SER H . 117 ? -59.391 -40.752 32.145 0.00 0 H +ATOM 18370 O O . SER H . 117 ? -58.570 -39.832 32.003 -1.07 0 H +ATOM 18371 C CB . SER H . 117 ? -58.764 -42.925 31.063 0.00 0 H +ATOM 18372 O OG . SER H . 117 ? -58.879 -43.605 32.295 -4.69 0 H +ATOM 18373 N N . SER H . 118 ? -60.044 -40.975 33.285 -2.19 0 H +ATOM 18374 C CA . SER H . 118 ? -59.779 -40.195 34.497 0.00 0 H +ATOM 18375 C C . SER H . 118 ? -58.519 -40.666 35.209 0.00 0 H +ATOM 18376 O O . SER H . 118 ? -58.030 -39.997 36.105 -2.95 0 H +ATOM 18377 C CB . SER H . 118 ? -60.969 -40.268 35.456 0.00 0 H +ATOM 18378 O OG . SER H . 118 ? -61.999 -39.376 35.058 -2.28 0 H +ATOM 18379 N N . ALA H . 119 ? -57.991 -41.808 34.778 0.00 0 H +ATOM 18380 C CA . ALA H . 119 ? -56.971 -42.543 35.522 0.00 0 H +ATOM 18381 C C . ALA H . 119 ? -55.606 -41.884 35.523 0.00 0 H +ATOM 18382 O O . ALA H . 119 ? -55.380 -40.896 34.833 -4.29 0 H +ATOM 18383 C CB . ALA H . 119 ? -56.854 -43.962 34.984 0.00 0 H +ATOM 18384 N N . LYS H . 120 ? -54.710 -42.452 36.321 0.00 0 H +ATOM 18385 C CA . LYS H . 120 ? -53.294 -42.104 36.319 0.00 0 H +ATOM 18386 C C . LYS H . 120 ? -52.456 -43.379 36.359 0.00 0 H +ATOM 18387 O O . LYS H . 120 ? -52.952 -44.461 36.697 0.00 0 H +ATOM 18388 C CB . LYS H . 120 ? -52.941 -41.204 37.509 0.00 0 H +ATOM 18389 C CG . LYS H . 120 ? -53.702 -41.530 38.786 0.00 0 H +ATOM 18390 C CD . LYS H . 120 ? -52.879 -41.234 40.028 0.00 0 H +ATOM 18391 C CE . LYS H . 120 ? -53.684 -41.493 41.290 0.00 0 H +ATOM 18392 N NZ . LYS H . 120 ? -52.823 -41.379 42.497 0.00 0 H +ATOM 18393 N N . THR H . 121 ? -51.180 -43.239 36.019 -1.09 0 H +ATOM 18394 C CA . THR H . 121 ? -50.249 -44.361 35.970 0.00 0 H +ATOM 18395 C C . THR H . 121 ? -50.186 -45.096 37.306 0.00 0 H +ATOM 18396 O O . THR H . 121 ? -50.001 -44.475 38.356 -4.69 0 H +ATOM 18397 C CB . THR H . 121 ? -48.854 -43.879 35.546 0.00 0 H +ATOM 18398 O OG1 . THR H . 121 ? -49.006 -42.783 34.636 0.00 0 H +ATOM 18399 C CG2 . THR H . 121 ? -48.063 -44.999 34.870 0.00 0 H +ATOM 18400 N N . THR H . 122 ? -50.363 -46.417 37.244 0.00 0 H +ATOM 18401 C CA . THR H . 122 ? -50.441 -47.285 38.419 0.00 0 H +ATOM 18402 C C . THR H . 122 ? -49.843 -48.645 38.063 0.00 0 H +ATOM 18403 O O . THR H . 122 ? -50.207 -49.214 37.033 0.00 0 H +ATOM 18404 C CB . THR H . 122 ? -51.907 -47.540 38.825 0.00 0 H +ATOM 18405 O OG1 . THR H . 122 ? -52.697 -46.362 38.614 -7.50 0 H +ATOM 18406 C CG2 . THR H . 122 ? -51.995 -47.968 40.274 0.00 0 H +ATOM 18407 N N . PRO H . 123 ? -48.935 -49.183 38.907 0.00 0 H +ATOM 18408 C CA . PRO H . 123 ? -48.407 -50.498 38.553 0.00 0 H +ATOM 18409 C C . PRO H . 123 ? -49.457 -51.591 38.797 0.00 0 H +ATOM 18410 O O . PRO H . 123 ? -50.404 -51.382 39.563 -0.40 0 H +ATOM 18411 C CB . PRO H . 123 ? -47.202 -50.658 39.488 0.00 0 H +ATOM 18412 C CG . PRO H . 123 ? -47.553 -49.854 40.689 0.00 0 H +ATOM 18413 C CD . PRO H . 123 ? -48.414 -48.714 40.207 0.00 0 H +ATOM 18414 N N . PRO H . 124 ? -49.307 -52.744 38.129 0.00 0 H +ATOM 18415 C CA . PRO H . 124 ? -50.275 -53.804 38.318 0.00 0 H +ATOM 18416 C C . PRO H . 124 ? -50.009 -54.588 39.592 0.00 0 H +ATOM 18417 O O . PRO H . 124 ? -48.863 -54.958 39.869 -3.62 0 H +ATOM 18418 C CB . PRO H . 124 ? -50.044 -54.700 37.100 0.00 0 H +ATOM 18419 C CG . PRO H . 124 ? -48.600 -54.530 36.778 0.00 0 H +ATOM 18420 C CD . PRO H . 124 ? -48.267 -53.108 37.146 0.00 0 H +ATOM 18421 N N . SER H . 125 ? -51.067 -54.826 40.362 0.00 0 H +ATOM 18422 C CA . SER H . 125 ? -51.014 -55.792 41.452 0.00 0 H +ATOM 18423 C C . SER H . 125 ? -50.980 -57.183 40.845 0.00 0 H +ATOM 18424 O O . SER H . 125 ? -51.721 -57.469 39.901 0.00 0 H +ATOM 18425 C CB . SER H . 125 ? -52.211 -55.628 42.375 0.00 0 H +ATOM 18426 O OG . SER H . 125 ? -52.047 -54.462 43.150 -0.95 0 H +ATOM 18427 N N . VAL H . 126 ? -50.100 -58.031 41.372 -1.09 0 H +ATOM 18428 C CA . VAL H . 126 ? -49.874 -59.359 40.801 0.00 0 H +ATOM 18429 C C . VAL H . 126 ? -50.115 -60.477 41.815 0.00 0 H +ATOM 18430 O O . VAL H . 126 ? -49.341 -60.677 42.754 0.00 0 H +ATOM 18431 C CB . VAL H . 126 ? -48.466 -59.489 40.175 0.00 0 H +ATOM 18432 C CG1 . VAL H . 126 ? -48.293 -60.858 39.536 0.00 0 H +ATOM 18433 C CG2 . VAL H . 126 ? -48.235 -58.388 39.149 0.00 0 H +ATOM 18434 N N . TYR H . 127 ? -51.190 -61.218 41.590 0.00 0 H +ATOM 18435 C CA . TYR H . 127 ? -51.616 -62.243 42.517 0.00 0 H +ATOM 18436 C C . TYR H . 127 ? -51.567 -63.638 41.877 0.00 0 H +ATOM 18437 O O . TYR H . 127 ? -52.008 -63.808 40.737 0.00 0 H +ATOM 18438 C CB . TYR H . 127 ? -53.029 -61.930 43.000 0.00 0 H +ATOM 18439 C CG . TYR H . 127 ? -53.225 -60.543 43.586 0.00 0 H +ATOM 18440 C CD1 . TYR H . 127 ? -52.514 -60.126 44.706 0.00 0 H +ATOM 18441 C CD2 . TYR H . 127 ? -54.162 -59.665 43.040 0.00 0 H +ATOM 18442 C CE1 . TYR H . 127 ? -52.714 -58.864 45.249 0.00 0 H +ATOM 18443 C CE2 . TYR H . 127 ? -54.367 -58.403 43.572 0.00 0 H +ATOM 18444 C CZ . TYR H . 127 ? -53.651 -58.008 44.679 0.00 0 H +ATOM 18445 O OH . TYR H . 127 ? -53.861 -56.751 45.216 -1.07 0 H +ATOM 18446 N N . PRO H . 128 ? -51.027 -64.641 42.609 0.00 0 H +ATOM 18447 C CA . PRO H . 128 ? -50.953 -65.997 42.074 0.00 0 H +ATOM 18448 C C . PRO H . 128 ? -52.302 -66.681 42.133 0.00 0 H +ATOM 18449 O O . PRO H . 128 ? -53.069 -66.452 43.062 0.00 0 H +ATOM 18450 C CB . PRO H . 128 ? -49.992 -66.695 43.032 0.00 0 H +ATOM 18451 C CG . PRO H . 128 ? -50.187 -65.996 44.327 0.00 0 H +ATOM 18452 C CD . PRO H . 128 ? -50.450 -64.561 43.967 0.00 0 H +ATOM 18453 N N . LEU H . 129 ? -52.594 -67.513 41.145 0.00 0 H +ATOM 18454 C CA . LEU H . 129 ? -53.798 -68.320 41.196 0.00 0 H +ATOM 18455 C C . LEU H . 129 ? -53.408 -69.799 41.185 0.00 0 H +ATOM 18456 O O . LEU H . 129 ? -53.137 -70.370 40.131 0.00 0 H +ATOM 18457 C CB . LEU H . 129 ? -54.750 -67.958 40.050 0.00 0 H +ATOM 18458 C CG . LEU H . 129 ? -55.138 -66.479 39.877 0.00 0 H +ATOM 18459 C CD1 . LEU H . 129 ? -55.879 -66.255 38.564 0.00 0 H +ATOM 18460 C CD2 . LEU H . 129 ? -55.968 -65.971 41.048 0.00 0 H +ATOM 18461 N N . ALA H . 130 ? -53.348 -70.388 42.378 -2.19 0 H +ATOM 18462 C CA . ALA H . 130 ? -53.064 -71.809 42.571 0.00 0 H +ATOM 18463 C C . ALA H . 130 ? -54.299 -72.508 43.145 0.00 0 H +ATOM 18464 O O . ALA H . 130 ? -55.043 -71.900 43.911 -5.36 0 H +ATOM 18465 C CB . ALA H . 130 ? -51.885 -71.978 43.508 0.00 0 H +ATOM 18466 N N . PRO H . 131 ? -54.520 -73.791 42.794 0.00 0 H +ATOM 18467 C CA . PRO H . 131 ? -55.779 -74.413 43.226 0.00 0 H +ATOM 18468 C C . PRO H . 131 ? -55.834 -74.693 44.730 0.00 0 H +ATOM 18469 O O . PRO H . 131 ? -54.790 -74.904 45.368 0.00 0 H +ATOM 18470 C CB . PRO H . 131 ? -55.820 -75.718 42.433 0.00 0 H +ATOM 18471 C CG . PRO H . 131 ? -54.392 -76.030 42.132 0.00 0 H +ATOM 18472 C CD . PRO H . 131 ? -53.644 -74.733 42.068 0.00 0 H +ATOM 18473 N N . GLY H . 132 ? -57.049 -74.672 45.280 -3.28 0 H +ATOM 18474 C CA . GLY H . 132 ? -57.288 -75.038 46.678 0.00 0 H +ATOM 18475 C C . GLY H . 132 ? -57.441 -76.540 46.855 0.00 0 H +ATOM 18476 O O . GLY H . 132 ? -57.070 -77.096 47.891 -7.90 0 H +ATOM 18477 N N . SER H . 133 ? -57.992 -77.193 45.834 -1.09 0 H +ATOM 18478 C CA . SER H . 133 ? -58.141 -78.647 45.804 0.00 0 H +ATOM 18479 C C . SER H . 133 ? -57.004 -79.280 44.991 0.00 0 H +ATOM 18480 O O . SER H . 133 ? -55.999 -78.624 44.706 -1.48 0 H +ATOM 18481 C CB . SER H . 133 ? -59.495 -79.016 45.185 0.00 0 H +ATOM 18482 O OG . SER H . 133 ? -60.564 -78.388 45.866 -4.43 0 H +ATOM 18483 N N . ALA H . 134 ? -57.164 -80.553 44.631 0.00 0 H +ATOM 18484 C CA . ALA H . 134 ? -56.321 -81.192 43.619 0.00 0 H +ATOM 18485 C C . ALA H . 134 ? -57.186 -81.649 42.434 0.00 0 H +ATOM 18486 O O . ALA H . 134 ? -57.758 -82.742 42.460 0.00 0 H +ATOM 18487 C CB . ALA H . 134 ? -55.537 -82.352 44.218 0.00 0 H +ATOM 18488 N N . ALA H . 135 ? -57.295 -80.790 41.415 0.00 0 H +ATOM 18489 C CA . ALA H . 135 ? -58.116 -81.055 40.221 0.00 0 H +ATOM 18490 C C . ALA H . 135 ? -57.288 -81.087 38.933 0.00 0 H +ATOM 18491 O O . ALA H . 135 ? -56.427 -80.233 38.722 -4.69 0 H +ATOM 18492 C CB . ALA H . 135 ? -59.242 -80.038 40.108 0.00 0 H +ATOM 18493 N N . GLN H . 136 ? -57.568 -82.073 38.078 -1.09 0 H +ATOM 18494 C CA . GLN H . 136 ? -56.777 -82.340 36.870 0.00 0 H +ATOM 18495 C C . GLN H . 136 ? -57.629 -83.004 35.790 0.00 0 H +ATOM 18496 O O . GLN H . 136 ? -58.600 -83.688 36.108 -7.50 0 H +ATOM 18497 C CB . GLN H . 136 ? -55.577 -83.226 37.215 0.00 0 H +ATOM 18498 C CG . GLN H . 136 ? -55.955 -84.636 37.641 0.00 0 H +ATOM 18499 C CD . GLN H . 136 ? -55.101 -85.154 38.776 0.00 0 H +ATOM 18500 O OE1 . GLN H . 136 ? -54.943 -84.491 39.807 -2.14 0 H +ATOM 18501 N NE2 . GLN H . 136 ? -54.555 -86.354 38.602 0.00 0 H +ATOM 18502 N N . THR H . 137 ? -57.260 -82.815 34.523 0.00 0 H +ATOM 18503 C CA . THR H . 137 ? -58.086 -83.304 33.405 0.00 0 H +ATOM 18504 C C . THR H . 137 ? -57.456 -84.458 32.611 0.00 0 H +ATOM 18505 O O . THR H . 137 ? -58.079 -85.513 32.439 -4.02 0 H +ATOM 18506 C CB . THR H . 137 ? -58.551 -82.150 32.488 0.00 0 H +ATOM 18507 O OG1 . THR H . 137 ? -59.442 -81.306 33.225 -7.50 0 H +ATOM 18508 C CG2 . THR H . 137 ? -59.285 -82.675 31.252 0.00 0 H +ATOM 18509 N N . ASN H . 138 ? -56.241 -84.251 32.116 -1.09 0 H +ATOM 18510 C CA . ASN H . 138 ? -55.463 -85.340 31.535 0.00 0 H +ATOM 18511 C C . ASN H . 138 ? -54.115 -85.398 32.233 0.00 0 H +ATOM 18512 O O . ASN H . 138 ? -53.062 -85.401 31.591 -0.95 0 H +ATOM 18513 C CB . ASN H . 138 ? -55.316 -85.174 30.015 0.00 0 H +ATOM 18514 C CG . ASN H . 138 ? -56.453 -85.823 29.234 0.00 0 H +ATOM 18515 O OD1 . ASN H . 138 ? -57.549 -86.054 29.765 0.00 0 H +ATOM 18516 N ND2 . ASN H . 138 ? -56.192 -86.122 27.959 0.00 0 H +ATOM 18517 N N . SER H . 139 ? -54.174 -85.444 33.563 -3.28 0 H +ATOM 18518 C CA . SER H . 139 ? -53.010 -85.249 34.428 0.00 0 H +ATOM 18519 C C . SER H . 139 ? -52.343 -83.901 34.143 0.00 0 H +ATOM 18520 O O . SER H . 139 ? -51.134 -83.730 34.337 0.00 0 H +ATOM 18521 C CB . SER H . 139 ? -52.010 -86.403 34.298 0.00 0 H +ATOM 18522 O OG . SER H . 139 ? -50.880 -86.180 35.124 -2.55 0 H +ATOM 18523 N N . MET H . 140 ? -53.153 -82.952 33.673 0.00 0 H +ATOM 18524 C CA . MET H . 140 ? -52.718 -81.582 33.436 0.00 0 H +ATOM 18525 C C . MET H . 140 ? -53.242 -80.717 34.572 0.00 0 H +ATOM 18526 O O . MET H . 140 ? -54.411 -80.818 34.941 -2.14 0 H +ATOM 18527 C CB . MET H . 140 ? -53.267 -81.072 32.099 0.00 0 H +ATOM 18528 C CG . MET H . 140 ? -52.758 -81.813 30.867 0.00 0 H +ATOM 18529 S SD . MET H . 140 ? -51.053 -81.401 30.440 0.00 0 H +ATOM 18530 C CE . MET H . 140 ? -51.264 -79.854 29.556 0.00 0 H +ATOM 18531 N N . VAL H . 141 ? -52.382 -79.878 35.135 0.00 0 H +ATOM 18532 C CA . VAL H . 141 ? -52.801 -78.950 36.188 0.00 0 H +ATOM 18533 C C . VAL H . 141 ? -52.700 -77.496 35.720 0.00 0 H +ATOM 18534 O O . VAL H . 141 ? -51.660 -77.066 35.206 0.00 0 H +ATOM 18535 C CB . VAL H . 141 ? -52.037 -79.186 37.522 0.00 0 H +ATOM 18536 C CG1 . VAL H . 141 ? -50.548 -79.373 37.286 0.00 0 H +ATOM 18537 C CG2 . VAL H . 141 ? -52.281 -78.065 38.521 0.00 0 H +ATOM 18538 N N . THR H . 142 ? -53.793 -76.755 35.897 -1.09 0 H +ATOM 18539 C CA . THR H . 142 ? -53.835 -75.336 35.567 0.00 0 H +ATOM 18540 C C . THR H . 142 ? -53.473 -74.447 36.754 0.00 0 H +ATOM 18541 O O . THR H . 142 ? -54.135 -74.471 37.781 -2.14 0 H +ATOM 18542 C CB . THR H . 142 ? -55.221 -74.931 35.048 0.00 0 H +ATOM 18543 O OG1 . THR H . 142 ? -55.557 -75.740 33.919 0.00 0 H +ATOM 18544 C CG2 . THR H . 142 ? -55.232 -73.484 34.627 0.00 0 H +ATOM 18545 N N . LEU H . 143 ? -52.402 -73.680 36.603 0.00 0 H +ATOM 18546 C CA . LEU H . 143 ? -52.150 -72.539 37.466 0.00 0 H +ATOM 18547 C C . LEU H . 143 ? -52.567 -71.281 36.707 0.00 0 H +ATOM 18548 O O . LEU H . 143 ? -52.968 -71.345 35.544 0.00 0 H +ATOM 18549 C CB . LEU H . 143 ? -50.671 -72.435 37.845 0.00 0 H +ATOM 18550 C CG . LEU H . 143 ? -49.879 -73.655 38.306 0.00 0 H +ATOM 18551 C CD1 . LEU H . 143 ? -48.497 -73.218 38.755 0.00 0 H +ATOM 18552 C CD2 . LEU H . 143 ? -50.598 -74.395 39.423 0.00 0 H +ATOM 18553 N N . GLY H . 144 ? -52.456 -70.132 37.357 0.00 0 H +ATOM 18554 C CA . GLY H . 144 ? -52.820 -68.893 36.716 0.00 0 H +ATOM 18555 C C . GLY H . 144 ? -52.274 -67.695 37.447 0.00 0 H +ATOM 18556 O O . GLY H . 144 ? -51.721 -67.817 38.542 0.00 0 H +ATOM 18557 N N . CYS H . 145 ? -52.451 -66.531 36.830 0.00 0 H +ATOM 18558 C CA . CYS H . 145 ? -51.954 -65.277 37.369 0.00 0 H +ATOM 18559 C C . CYS H . 145 ? -52.988 -64.176 37.210 0.00 0 H +ATOM 18560 O O . CYS H . 145 ? -53.689 -64.121 36.197 0.00 0 H +ATOM 18561 C CB . CYS H . 145 ? -50.688 -64.880 36.637 0.00 0 H +ATOM 18562 S SG . CYS H . 145 ? -49.501 -64.109 37.730 0.00 0 H +ATOM 18563 N N . LEU H . 146 ? -53.073 -63.303 38.210 0.00 0 H +ATOM 18564 C CA . LEU H . 146 ? -54.012 -62.186 38.182 0.00 0 H +ATOM 18565 C C . LEU H . 146 ? -53.284 -60.850 38.248 0.00 0 H +ATOM 18566 O O . LEU H . 146 ? -52.520 -60.598 39.185 0.00 0 H +ATOM 18567 C CB . LEU H . 146 ? -55.028 -62.301 39.322 0.00 0 H +ATOM 18568 C CG . LEU H . 146 ? -56.103 -61.218 39.462 0.00 0 H +ATOM 18569 C CD1 . LEU H . 146 ? -57.034 -61.169 38.259 0.00 0 H +ATOM 18570 C CD2 . LEU H . 146 ? -56.891 -61.464 40.734 0.00 0 H +ATOM 18571 N N . VAL H . 147 ? -53.541 -60.008 37.244 0.00 0 H +ATOM 18572 C CA . VAL H . 147 ? -52.885 -58.716 37.069 0.00 0 H +ATOM 18573 C C . VAL H . 147 ? -53.969 -57.652 37.131 0.00 0 H +ATOM 18574 O O . VAL H . 147 ? -54.796 -57.552 36.221 0.00 0 H +ATOM 18575 C CB . VAL H . 147 ? -52.157 -58.670 35.704 0.00 0 H +ATOM 18576 C CG1 . VAL H . 147 ? -51.693 -57.264 35.352 0.00 0 H +ATOM 18577 C CG2 . VAL H . 147 ? -50.978 -59.620 35.703 0.00 0 H +ATOM 18578 N N . LYS H . 148 ? -54.006 -56.865 38.200 0.00 0 H +ATOM 18579 C CA . LYS H . 148 ? -55.121 -55.920 38.319 0.00 0 H +ATOM 18580 C C . LYS H . 148 ? -54.826 -54.551 38.925 0.00 0 H +ATOM 18581 O O . LYS H . 148 ? -53.923 -54.390 39.742 -1.07 0 H +ATOM 18582 C CB . LYS H . 148 ? -56.347 -56.573 38.981 0.00 0 H +ATOM 18583 C CG . LYS H . 148 ? -56.268 -56.782 40.485 0.00 0 H +ATOM 18584 C CD . LYS H . 148 ? -57.481 -57.549 41.016 0.00 0 H +ATOM 18585 C CE . LYS H . 148 ? -58.798 -56.809 40.819 0.00 0 H +ATOM 18586 N NZ . LYS H . 148 ? -58.903 -55.565 41.639 0.00 0 H +ATOM 18587 N N . GLY H . 149 ? -55.616 -53.575 38.481 0.00 0 H +ATOM 18588 C CA . GLY H . 149 ? -55.523 -52.203 38.938 0.00 0 H +ATOM 18589 C C . GLY H . 149 ? -54.455 -51.390 38.238 0.00 0 H +ATOM 18590 O O . GLY H . 149 ? -54.045 -50.341 38.750 0.00 0 H +ATOM 18591 N N . TYR H . 150 ? -54.007 -51.862 37.074 0.00 0 H +ATOM 18592 C CA . TYR H . 150 ? -52.987 -51.146 36.291 0.00 0 H +ATOM 18593 C C . TYR H . 150 ? -53.566 -50.147 35.274 0.00 0 H +ATOM 18594 O O . TYR H . 150 ? -54.759 -50.176 34.960 0.00 0 H +ATOM 18595 C CB . TYR H . 150 ? -51.992 -52.115 35.626 0.00 0 H +ATOM 18596 C CG . TYR H . 150 ? -52.519 -52.879 34.431 0.00 0 H +ATOM 18597 C CD1 . TYR H . 150 ? -52.302 -52.420 33.136 0.00 0 H +ATOM 18598 C CD2 . TYR H . 150 ? -53.223 -54.075 34.592 0.00 0 H +ATOM 18599 C CE1 . TYR H . 150 ? -52.778 -53.121 32.037 0.00 0 H +ATOM 18600 C CE2 . TYR H . 150 ? -53.706 -54.782 33.495 0.00 0 H +ATOM 18601 C CZ . TYR H . 150 ? -53.477 -54.299 32.223 0.00 0 H +ATOM 18602 O OH . TYR H . 150 ? -53.944 -54.988 31.134 0.00 0 H +ATOM 18603 N N . PHE H . 151 ? -52.700 -49.254 34.802 0.00 0 H +ATOM 18604 C CA . PHE H . 151 ? -53.015 -48.251 33.786 0.00 0 H +ATOM 18605 C C . PHE H . 151 ? -51.701 -47.619 33.354 0.00 0 H +ATOM 18606 O O . PHE H . 151 ? -50.873 -47.302 34.205 0.00 0 H +ATOM 18607 C CB . PHE H . 151 ? -53.920 -47.163 34.351 0.00 0 H +ATOM 18608 C CG . PHE H . 151 ? -54.544 -46.278 33.306 0.00 0 H +ATOM 18609 C CD1 . PHE H . 151 ? -53.877 -45.151 32.833 0.00 0 H +ATOM 18610 C CD2 . PHE H . 151 ? -55.816 -46.555 32.807 0.00 0 H +ATOM 18611 C CE1 . PHE H . 151 ? -54.466 -44.328 31.877 0.00 0 H +ATOM 18612 C CE2 . PHE H . 151 ? -56.408 -45.733 31.854 0.00 0 H +ATOM 18613 C CZ . PHE H . 151 ? -55.732 -44.619 31.390 0.00 0 H +ATOM 18614 N N . PRO H . 152 ? -51.499 -47.436 32.034 0.00 0 H +ATOM 18615 C CA . PRO H . 152 ? -52.411 -47.773 30.955 0.00 0 H +ATOM 18616 C C . PRO H . 152 ? -52.129 -49.156 30.382 0.00 0 H +ATOM 18617 O O . PRO H . 152 ? -51.345 -49.911 30.961 0.00 0 H +ATOM 18618 C CB . PRO H . 152 ? -52.110 -46.689 29.923 0.00 0 H +ATOM 18619 C CG . PRO H . 152 ? -50.644 -46.471 30.067 0.00 0 H +ATOM 18620 C CD . PRO H . 152 ? -50.289 -46.776 31.507 0.00 0 H +ATOM 18621 N N . GLU H . 153 ? -52.722 -49.422 29.218 -1.09 0 H +ATOM 18622 C CA . GLU H . 153 ? -52.946 -50.765 28.670 0.00 0 H +ATOM 18623 C C . GLU H . 153 ? -51.777 -51.755 28.446 0.00 0 H +ATOM 18624 O O . GLU H . 153 ? -51.929 -52.943 28.762 0.00 0 H +ATOM 18625 C CB . GLU H . 153 ? -53.840 -50.685 27.418 0.00 0 H +ATOM 18626 C CG . GLU H . 153 ? -54.038 -51.994 26.643 0.00 0 H +ATOM 18627 C CD . GLU H . 153 ? -54.673 -53.129 27.454 0.00 0 H +ATOM 18628 O OE1 . GLU H . 153 ? -54.819 -53.000 28.688 0.00 0 H +ATOM 18629 O OE2 . GLU H . 153 ? -55.017 -54.172 26.849 -1.21 0 H +ATOM 18630 N N . PRO H . 154 ? -50.633 -51.311 27.895 0.00 0 H +ATOM 18631 C CA . PRO H . 154 ? -49.691 -52.411 27.592 0.00 0 H +ATOM 18632 C C . PRO H . 154 ? -49.140 -53.103 28.856 0.00 0 H +ATOM 18633 O O . PRO H . 154 ? -48.795 -52.438 29.825 0.00 0 H +ATOM 18634 C CB . PRO H . 154 ? -48.589 -51.736 26.780 0.00 0 H +ATOM 18635 C CG . PRO H . 154 ? -48.669 -50.287 27.163 0.00 0 H +ATOM 18636 C CD . PRO H . 154 ? -50.055 -49.979 27.665 0.00 0 H +ATOM 18637 N N . VAL H . 155 ? -49.113 -54.436 28.829 -2.19 0 H +ATOM 18638 C CA . VAL H . 155 ? -48.649 -55.299 29.923 0.00 0 H +ATOM 18639 C C . VAL H . 155 ? -48.161 -56.633 29.339 0.00 0 H +ATOM 18640 O O . VAL H . 155 ? -48.852 -57.251 28.532 -3.35 0 H +ATOM 18641 C CB . VAL H . 155 ? -49.785 -55.544 30.944 0.00 0 H +ATOM 18642 C CG1 . VAL H . 155 ? -49.820 -56.982 31.436 0.00 0 H +ATOM 18643 C CG2 . VAL H . 155 ? -49.657 -54.590 32.115 0.00 0 H +ATOM 18644 N N . THR H . 156 ? -46.973 -57.075 29.726 0.00 0 H +ATOM 18645 C CA . THR H . 156 ? -46.463 -58.347 29.220 0.00 0 H +ATOM 18646 C C . THR H . 156 ? -46.459 -59.413 30.305 0.00 0 H +ATOM 18647 O O . THR H . 156 ? -45.819 -59.246 31.349 -1.07 0 H +ATOM 18648 C CB . THR H . 156 ? -45.046 -58.227 28.597 0.00 0 H +ATOM 18649 O OG1 . THR H . 156 ? -44.250 -57.295 29.349 -1.21 0 H +ATOM 18650 C CG2 . THR H . 156 ? -45.131 -57.767 27.151 0.00 0 H +ATOM 18651 N N . VAL H . 157 ? -47.171 -60.508 30.053 -0.42 0 H +ATOM 18652 C CA . VAL H . 157 ? -47.222 -61.621 30.995 0.00 0 H +ATOM 18653 C C . VAL H . 157 ? -46.524 -62.845 30.409 0.00 0 H +ATOM 18654 O O . VAL H . 157 ? -46.916 -63.352 29.360 -1.21 0 H +ATOM 18655 C CB . VAL H . 157 ? -48.668 -61.957 31.410 0.00 0 H +ATOM 18656 C CG1 . VAL H . 157 ? -48.694 -63.198 32.282 0.00 0 H +ATOM 18657 C CG2 . VAL H . 157 ? -49.291 -60.786 32.152 0.00 0 H +ATOM 18658 N N . THR H . 158 ? -45.499 -63.317 31.114 0.00 0 H +ATOM 18659 C CA . THR H . 158 ? -44.601 -64.361 30.625 0.00 0 H +ATOM 18660 C C . THR H . 158 ? -44.441 -65.466 31.675 0.00 0 H +ATOM 18661 O O . THR H . 158 ? -44.323 -65.182 32.870 0.00 0 H +ATOM 18662 C CB . THR H . 158 ? -43.232 -63.737 30.245 0.00 0 H +ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H +ATOM 18664 C CG2 . THR H . 158 ? -42.088 -64.668 30.526 0.00 0 H +ATOM 18665 N N . TRP H . 159 ? -44.435 -66.719 31.226 0.00 0 H +ATOM 18666 C CA . TRP H . 159 ? -44.328 -67.861 32.137 0.00 0 H +ATOM 18667 C C . TRP H . 159 ? -42.983 -68.529 32.099 0.00 0 H +ATOM 18668 O O . TRP H . 159 ? -42.617 -69.158 31.098 0.00 0 H +ATOM 18669 C CB . TRP H . 159 ? -45.428 -68.875 31.854 0.00 0 H +ATOM 18670 C CG . TRP H . 159 ? -46.798 -68.401 32.269 0.00 0 H +ATOM 18671 C CD1 . TRP H . 159 ? -47.791 -67.852 31.462 0.00 0 H +ATOM 18672 C CD2 . TRP H . 159 ? -47.373 -68.418 33.619 0.00 0 H +ATOM 18673 N NE1 . TRP H . 159 ? -48.904 -67.545 32.196 0.00 0 H +ATOM 18674 C CE2 . TRP H . 159 ? -48.721 -67.858 33.496 0.00 0 H +ATOM 18675 C CE3 . TRP H . 159 ? -46.928 -68.834 34.865 0.00 0 H +ATOM 18676 C CZ2 . TRP H . 159 ? -49.563 -67.728 34.587 0.00 0 H +ATOM 18677 C CZ3 . TRP H . 159 ? -47.788 -68.698 35.957 0.00 0 H +ATOM 18678 C CH2 . TRP H . 159 ? -49.072 -68.155 35.820 0.00 0 H +ATOM 18679 N N . ASN H . 160 ? -42.257 -68.415 33.214 0.00 0 H +ATOM 18680 C CA . ASN H . 160 ? -40.876 -68.911 33.348 0.00 0 H +ATOM 18681 C C . ASN H . 160 ? -39.920 -68.208 32.381 0.00 0 H +ATOM 18682 O O . ASN H . 160 ? -39.200 -68.851 31.615 -2.14 0 H +ATOM 18683 C CB . ASN H . 160 ? -40.800 -70.444 33.200 0.00 0 H +ATOM 18684 C CG . ASN H . 160 ? -41.259 -71.185 34.447 0.00 0 H +ATOM 18685 O OD1 . ASN H . 160 ? -40.903 -70.822 35.575 0.00 0 H +ATOM 18686 N ND2 . ASN H . 160 ? -42.043 -72.242 34.247 -1.26 0 H +ATOM 18687 N N . SER H . 161 ? -39.954 -66.878 32.418 0.00 0 H +ATOM 18688 C CA . SER H . 161 ? -39.085 -66.003 31.616 0.00 0 H +ATOM 18689 C C . SER H . 161 ? -39.113 -66.221 30.090 0.00 0 H +ATOM 18690 O O . SER H . 161 ? -38.416 -65.532 29.340 0.00 0 H +ATOM 18691 C CB . SER H . 161 ? -37.664 -66.001 32.184 0.00 0 H +ATOM 18692 O OG . SER H . 161 ? -37.698 -65.638 33.558 0.00 0 H +ATOM 18693 N N . GLY H . 162 ? -39.962 -67.150 29.650 0.00 0 H +ATOM 18694 C CA . GLY H . 162 ? -40.106 -67.515 28.240 0.00 0 H +ATOM 18695 C C . GLY H . 162 ? -40.032 -69.021 28.042 0.00 0 H +ATOM 18696 O O . GLY H . 162 ? -40.477 -69.547 27.016 -0.81 0 H +ATOM 18697 N N . SER H . 163 ? -39.497 -69.709 29.053 0.00 0 H +ATOM 18698 C CA . SER H . 163 ? -39.135 -71.130 28.974 0.00 0 H +ATOM 18699 C C . SER H . 163 ? -40.329 -72.088 28.953 0.00 0 H +ATOM 18700 O O . SER H . 163 ? -40.151 -73.304 29.004 0.00 0 H +ATOM 18701 C CB . SER H . 163 ? -38.190 -71.502 30.131 0.00 0 H +ATOM 18702 O OG . SER H . 163 ? -37.187 -70.519 30.343 0.00 0 H +ATOM 18703 N N . LEU H . 164 ? -41.536 -71.533 28.876 0.00 0 H +ATOM 18704 C CA . LEU H . 164 ? -42.780 -72.303 28.898 0.00 0 H +ATOM 18705 C C . LEU H . 164 ? -43.858 -71.442 28.257 0.00 0 H +ATOM 18706 O O . LEU H . 164 ? -44.196 -70.373 28.776 -1.07 0 H +ATOM 18707 C CB . LEU H . 164 ? -43.141 -72.662 30.344 0.00 0 H +ATOM 18708 C CG . LEU H . 164 ? -44.540 -73.110 30.772 0.00 0 H +ATOM 18709 C CD1 . LEU H . 164 ? -44.863 -74.542 30.366 0.00 0 H +ATOM 18710 C CD2 . LEU H . 164 ? -44.635 -72.950 32.279 0.00 0 H +ATOM 18711 N N . SER H . 165 ? -44.385 -71.888 27.122 -0.42 0 H +ATOM 18712 C CA . SER H . 165 ? -45.207 -71.003 26.292 0.00 0 H +ATOM 18713 C C . SER H . 165 ? -46.400 -71.661 25.605 0.00 0 H +ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H +ATOM 18715 C CB . SER H . 165 ? -44.337 -70.268 25.265 0.00 0 H +ATOM 18716 O OG . SER H . 165 ? -43.359 -71.131 24.714 0.00 0 H +ATOM 18717 N N . SER H . 166 ? -46.346 -72.980 25.434 0.00 0 H +ATOM 18718 C CA . SER H . 166 ? -47.517 -73.735 24.981 0.00 0 H +ATOM 18719 C C . SER H . 166 ? -48.451 -73.964 26.175 0.00 0 H +ATOM 18720 O O . SER H . 166 ? -47.993 -74.129 27.312 0.00 0 H +ATOM 18721 C CB . SER H . 166 ? -47.112 -75.061 24.324 0.00 0 H +ATOM 18722 O OG . SER H . 166 ? -46.472 -75.922 25.251 0.00 0 H +ATOM 18723 N N . GLY H . 167 ? -49.755 -73.956 25.910 -3.28 0 H +ATOM 18724 C CA . GLY H . 167 ? -50.763 -74.044 26.966 0.00 0 H +ATOM 18725 C C . GLY H . 167 ? -50.829 -72.786 27.822 0.00 0 H +ATOM 18726 O O . GLY H . 167 ? -50.900 -72.862 29.052 -2.14 0 H +ATOM 18727 N N . VAL H . 168 ? -50.792 -71.627 27.171 0.00 0 H +ATOM 18728 C CA . VAL H . 168 ? -50.907 -70.350 27.857 0.00 0 H +ATOM 18729 C C . VAL H . 168 ? -52.121 -69.619 27.284 0.00 0 H +ATOM 18730 O O . VAL H . 168 ? -52.340 -69.624 26.068 0.00 0 H +ATOM 18731 C CB . VAL H . 168 ? -49.615 -69.504 27.714 0.00 0 H +ATOM 18732 C CG1 . VAL H . 168 ? -49.763 -68.146 28.385 0.00 0 H +ATOM 18733 C CG2 . VAL H . 168 ? -48.420 -70.232 28.312 0.00 0 H +ATOM 18734 N N . HIS H . 169 ? -52.924 -69.029 28.165 0.00 0 H +ATOM 18735 C CA . HIS H . 169 ? -54.020 -68.161 27.754 0.00 0 H +ATOM 18736 C C . HIS H . 169 ? -53.971 -66.880 28.539 0.00 0 H +ATOM 18737 O O . HIS H . 169 ? -54.374 -66.839 29.701 0.00 0 H +ATOM 18738 C CB . HIS H . 169 ? -55.362 -68.842 27.970 0.00 0 H +ATOM 18739 C CG . HIS H . 169 ? -55.723 -69.856 26.913 0.00 0 H +ATOM 18740 N ND1 . HIS H . 169 ? -55.757 -71.177 27.163 -3.28 0 H +ATOM 18741 C CD2 . HIS H . 169 ? -56.105 -69.697 25.581 0.00 0 H +ATOM 18742 C CE1 . HIS H . 169 ? -56.136 -71.834 26.051 0.00 0 H +ATOM 18743 N NE2 . HIS H . 169 ? -56.352 -70.926 25.084 -5.47 0 H +ATOM 18744 N N . THR H . 170 ? -53.454 -65.827 27.912 -0.42 0 H +ATOM 18745 C CA . THR H . 170 ? -53.423 -64.493 28.498 0.00 0 H +ATOM 18746 C C . THR H . 170 ? -54.586 -63.686 27.935 0.00 0 H +ATOM 18747 O O . THR H . 170 ? -54.637 -63.403 26.737 0.00 0 H +ATOM 18748 C CB . THR H . 170 ? -52.099 -63.789 28.173 0.00 0 H +ATOM 18749 O OG1 . THR H . 170 ? -51.014 -64.548 28.718 0.00 0 H +ATOM 18750 C CG2 . THR H . 170 ? -52.076 -62.389 28.743 0.00 0 H +ATOM 18751 N N . PHE H . 171 ? -55.521 -63.318 28.799 0.00 0 H +ATOM 18752 C CA . PHE H . 171 ? -56.781 -62.744 28.347 0.00 0 H +ATOM 18753 C C . PHE H . 171 ? -56.667 -61.252 28.076 0.00 0 H +ATOM 18754 O O . PHE H . 171 ? -55.793 -60.595 28.630 -2.28 0 H +ATOM 18755 C CB . PHE H . 171 ? -57.901 -63.086 29.335 0.00 0 H +ATOM 18756 C CG . PHE H . 171 ? -58.228 -64.553 29.363 0.00 0 H +ATOM 18757 C CD1 . PHE H . 171 ? -57.546 -65.415 30.206 0.00 0 H +ATOM 18758 C CD2 . PHE H . 171 ? -59.181 -65.079 28.502 0.00 0 H +ATOM 18759 C CE1 . PHE H . 171 ? -57.818 -66.771 30.212 0.00 0 H +ATOM 18760 C CE2 . PHE H . 171 ? -59.462 -66.430 28.503 0.00 0 H +ATOM 18761 C CZ . PHE H . 171 ? -58.778 -67.278 29.363 0.00 0 H +ATOM 18762 N N . PRO H . 172 ? -57.510 -60.719 27.175 0.00 0 H +ATOM 18763 C CA . PRO H . 172 ? -57.509 -59.276 26.988 0.00 0 H +ATOM 18764 C C . PRO H . 172 ? -57.874 -58.583 28.291 0.00 0 H +ATOM 18765 O O . PRO H . 172 ? -58.633 -59.134 29.091 -1.07 0 H +ATOM 18766 C CB . PRO H . 172 ? -58.636 -59.057 25.976 0.00 0 H +ATOM 18767 C CG . PRO H . 172 ? -58.727 -60.333 25.221 0.00 0 H +ATOM 18768 C CD . PRO H . 172 ? -58.406 -61.402 26.221 0.00 0 H +ATOM 18769 N N . ALA H . 173 ? -57.335 -57.388 28.501 -1.09 0 H +ATOM 18770 C CA . ALA H . 173 ? -57.716 -56.568 29.637 0.00 0 H +ATOM 18771 C C . ALA H . 173 ? -59.174 -56.115 29.559 0.00 0 H +ATOM 18772 O O . ALA H . 173 ? -59.775 -56.055 28.477 -0.14 0 H +ATOM 18773 C CB . ALA H . 173 ? -56.808 -55.365 29.738 0.00 0 H +ATOM 18774 N N . VAL H . 174 ? -59.735 -55.820 30.729 0.00 0 H +ATOM 18775 C CA . VAL H . 174 ? -61.057 -55.220 30.856 0.00 0 H +ATOM 18776 C C . VAL H . 174 ? -60.987 -54.061 31.853 0.00 0 H +ATOM 18777 O O . VAL H . 174 ? -60.126 -54.050 32.745 0.00 0 H +ATOM 18778 C CB . VAL H . 174 ? -62.104 -56.267 31.288 0.00 0 H +ATOM 18779 C CG1 . VAL H . 174 ? -63.445 -55.619 31.628 0.00 0 H +ATOM 18780 C CG2 . VAL H . 174 ? -62.287 -57.305 30.188 0.00 0 H +ATOM 18781 N N . LEU H . 175 ? -61.892 -53.094 31.684 0.00 0 H +ATOM 18782 C CA . LEU H . 175 ? -61.974 -51.906 32.536 0.00 0 H +ATOM 18783 C C . LEU H . 175 ? -62.708 -52.169 33.856 0.00 0 H +ATOM 18784 O O . LEU H . 175 ? -63.936 -52.203 33.882 0.00 0 H +ATOM 18785 C CB . LEU H . 175 ? -62.664 -50.785 31.762 0.00 0 H +ATOM 18786 C CG . LEU H . 175 ? -62.001 -49.408 31.795 0.00 0 H +ATOM 18787 C CD1 . LEU H . 175 ? -60.484 -49.501 31.801 0.00 0 H +ATOM 18788 C CD2 . LEU H . 175 ? -62.469 -48.601 30.594 0.00 0 H +ATOM 18789 N N . GLN H . 176 ? -61.961 -52.347 34.947 0.00 0 H +ATOM 18790 C CA . GLN H . 176 ? -62.577 -52.801 36.206 0.00 0 H +ATOM 18791 C C . GLN H . 176 ? -63.177 -51.676 37.044 0.00 0 H +ATOM 18792 O O . GLN H . 176 ? -64.396 -51.488 37.035 0.00 0 H +ATOM 18793 C CB . GLN H . 176 ? -61.644 -53.703 37.041 0.00 0 H +ATOM 18794 C CG . GLN H . 176 ? -62.371 -54.451 38.162 0.00 0 H +ATOM 18795 C CD . GLN H . 176 ? -61.608 -55.650 38.713 0.00 0 H +ATOM 18796 O OE1 . GLN H . 176 ? -60.425 -55.835 38.443 0.00 0 H +ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H +ATOM 18798 N N . SER H . 177 ? -62.338 -50.947 37.778 0.00 0 H +ATOM 18799 C CA . SER H . 177 ? -62.782 -49.708 38.403 0.00 0 H +ATOM 18800 C C . SER H . 177 ? -62.696 -48.641 37.315 0.00 0 H +ATOM 18801 O O . SER H . 177 ? -63.599 -48.520 36.485 -2.55 0 H +ATOM 18802 C CB . SER H . 177 ? -61.917 -49.362 39.617 0.00 0 H +ATOM 18803 O OG . SER H . 177 ? -60.535 -49.441 39.307 -4.29 0 H +ATOM 18804 N N . ASP H . 178 ? -61.608 -47.880 37.317 -2.19 0 H +ATOM 18805 C CA . ASP H . 178 ? -61.209 -47.119 36.150 0.00 0 H +ATOM 18806 C C . ASP H . 178 ? -59.755 -47.473 35.871 0.00 0 H +ATOM 18807 O O . ASP H . 178 ? -58.958 -46.626 35.479 -1.07 0 H +ATOM 18808 C CB . ASP H . 178 ? -61.412 -45.623 36.378 0.00 0 H +ATOM 18809 C CG . ASP H . 178 ? -62.844 -45.287 36.768 0.00 0 H +ATOM 18810 O OD1 . ASP H . 178 ? -63.775 -45.737 36.064 0.00 0 H +ATOM 18811 O OD2 . ASP H . 178 ? -63.042 -44.578 37.781 -0.81 0 H +ATOM 18812 N N . LEU H . 179 ? -59.433 -48.750 36.096 0.00 0 H +ATOM 18813 C CA . LEU H . 179 ? -58.120 -49.325 35.816 0.00 0 H +ATOM 18814 C C . LEU H . 179 ? -58.304 -50.622 35.037 0.00 0 H +ATOM 18815 O O . LEU H . 179 ? -59.431 -51.031 34.766 0.00 0 H +ATOM 18816 C CB . LEU H . 179 ? -57.368 -49.615 37.114 0.00 0 H +ATOM 18817 C CG . LEU H . 179 ? -57.325 -48.551 38.214 0.00 0 H +ATOM 18818 C CD1 . LEU H . 179 ? -57.181 -49.206 39.577 0.00 0 H +ATOM 18819 C CD2 . LEU H . 179 ? -56.215 -47.547 37.968 0.00 0 H +ATOM 18820 N N . TYR H . 180 ? -57.194 -51.272 34.699 0.00 0 H +ATOM 18821 C CA . TYR H . 180 ? -57.210 -52.486 33.876 0.00 0 H +ATOM 18822 C C . TYR H . 180 ? -56.984 -53.785 34.658 0.00 0 H +ATOM 18823 O O . TYR H . 180 ? -56.265 -53.806 35.665 0.00 0 H +ATOM 18824 C CB . TYR H . 180 ? -56.173 -52.378 32.753 0.00 0 H +ATOM 18825 C CG . TYR H . 180 ? -56.505 -51.360 31.677 0.00 0 H +ATOM 18826 C CD1 . TYR H . 180 ? -57.699 -51.440 30.948 0.00 0 H +ATOM 18827 C CD2 . TYR H . 180 ? -55.617 -50.333 31.366 0.00 0 H +ATOM 18828 C CE1 . TYR H . 180 ? -58.000 -50.519 29.959 0.00 0 H +ATOM 18829 C CE2 . TYR H . 180 ? -55.914 -49.406 30.377 0.00 0 H +ATOM 18830 C CZ . TYR H . 180 ? -57.105 -49.505 29.681 0.00 0 H +ATOM 18831 O OH . TYR H . 180 ? -57.398 -48.591 28.700 -1.62 0 H +ATOM 18832 N N . THR H . 181 ? -57.594 -54.866 34.167 0.00 0 H +ATOM 18833 C CA . THR H . 181 ? -57.477 -56.202 34.773 0.00 0 H +ATOM 18834 C C . THR H . 181 ? -57.342 -57.286 33.707 0.00 0 H +ATOM 18835 O O . THR H . 181 ? -58.046 -57.274 32.705 -1.07 0 H +ATOM 18836 C CB . THR H . 181 ? -58.697 -56.500 35.672 0.00 0 H +ATOM 18837 O OG1 . THR H . 181 ? -58.748 -55.525 36.716 0.00 0 H +ATOM 18838 C CG2 . THR H . 181 ? -58.630 -57.898 36.291 0.00 0 H +ATOM 18839 N N . LEU H . 182 ? -56.424 -58.214 33.923 0.00 0 H +ATOM 18840 C CA . LEU H . 182 ? -56.326 -59.403 33.084 0.00 0 H +ATOM 18841 C C . LEU H . 182 ? -55.770 -60.572 33.883 0.00 0 H +ATOM 18842 O O . LEU H . 182 ? -55.048 -60.395 34.874 0.00 0 H +ATOM 18843 C CB . LEU H . 182 ? -55.467 -59.155 31.822 0.00 0 H +ATOM 18844 C CG . LEU H . 182 ? -53.924 -59.062 31.868 0.00 0 H +ATOM 18845 C CD1 . LEU H . 182 ? -53.262 -60.419 31.978 0.00 0 H +ATOM 18846 C CD2 . LEU H . 182 ? -53.381 -58.360 30.636 0.00 0 H +ATOM 18847 N N . SER H . 183 ? -56.097 -61.768 33.425 -1.09 0 H +ATOM 18848 C CA . SER H . 183 ? -55.530 -62.966 33.996 0.00 0 H +ATOM 18849 C C . SER H . 183 ? -54.885 -63.829 32.911 0.00 0 H +ATOM 18850 O O . SER H . 183 ? -55.290 -63.794 31.741 0.00 0 H +ATOM 18851 C CB . SER H . 183 ? -56.604 -63.742 34.762 0.00 0 H +ATOM 18852 O OG . SER H . 183 ? -57.829 -63.770 34.045 -4.29 0 H +ATOM 18853 N N . SER H . 184 ? -53.868 -64.590 33.307 0.00 0 H +ATOM 18854 C CA . SER H . 184 ? -53.184 -65.490 32.394 0.00 0 H +ATOM 18855 C C . SER H . 184 ? -53.095 -66.878 32.998 0.00 0 H +ATOM 18856 O O . SER H . 184 ? -52.547 -67.056 34.083 0.00 0 H +ATOM 18857 C CB . SER H . 184 ? -51.792 -64.967 32.056 0.00 0 H +ATOM 18858 O OG . SER H . 184 ? -51.185 -65.774 31.063 0.00 0 H +ATOM 18859 N N . SER H . 185 ? -53.653 -67.854 32.291 0.00 0 H +ATOM 18860 C CA . SER H . 185 ? -53.609 -69.237 32.723 0.00 0 H +ATOM 18861 C C . SER H . 185 ? -52.531 -69.998 31.974 0.00 0 H +ATOM 18862 O O . SER H . 185 ? -52.106 -69.597 30.883 0.00 0 H +ATOM 18863 C CB . SER H . 185 ? -54.953 -69.912 32.480 0.00 0 H +ATOM 18864 O OG . SER H . 185 ? -55.222 -70.014 31.093 0.00 0 H +ATOM 18865 N N . VAL H . 186 ? -52.111 -71.108 32.570 0.00 0 H +ATOM 18866 C CA . VAL H . 186 ? -51.123 -71.995 31.987 0.00 0 H +ATOM 18867 C C . VAL H . 186 ? -51.316 -73.391 32.565 0.00 0 H +ATOM 18868 O O . VAL H . 186 ? -51.391 -73.561 33.783 0.00 0 H +ATOM 18869 C CB . VAL H . 186 ? -49.680 -71.488 32.221 0.00 0 H +ATOM 18870 C CG1 . VAL H . 186 ? -49.343 -71.400 33.702 0.00 0 H +ATOM 18871 C CG2 . VAL H . 186 ? -48.683 -72.373 31.498 0.00 0 H +ATOM 18872 N N . THR H . 187 ? -51.411 -74.382 31.685 0.00 0 H +ATOM 18873 C CA . THR H . 187 ? -51.560 -75.766 32.110 0.00 0 H +ATOM 18874 C C . THR H . 187 ? -50.254 -76.548 31.892 0.00 0 H +ATOM 18875 O O . THR H . 187 ? -49.807 -76.725 30.760 -2.14 0 H +ATOM 18876 C CB . THR H . 187 ? -52.733 -76.465 31.383 0.00 0 H +ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H +ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H +ATOM 18879 N N . VAL H . 188 ? -49.638 -76.992 32.982 0.00 0 H +ATOM 18880 C CA . VAL H . 188 ? -48.479 -77.887 32.904 0.00 0 H +ATOM 18881 C C . VAL H . 188 ? -48.910 -79.287 33.341 0.00 0 H +ATOM 18882 O O . VAL H . 188 ? -49.870 -79.411 34.100 0.00 0 H +ATOM 18883 C CB . VAL H . 188 ? -47.284 -77.392 33.761 0.00 0 H +ATOM 18884 C CG1 . VAL H . 188 ? -46.773 -76.056 33.248 0.00 0 H +ATOM 18885 C CG2 . VAL H . 188 ? -47.651 -77.295 35.238 0.00 0 H +ATOM 18886 N N . PRO H . 189 ? -48.231 -80.348 32.848 0.00 0 H +ATOM 18887 C CA . PRO H . 189 ? -48.551 -81.690 33.350 0.00 0 H +ATOM 18888 C C . PRO H . 189 ? -48.291 -81.810 34.859 0.00 0 H +ATOM 18889 O O . PRO H . 189 ? -47.344 -81.202 35.375 0.00 0 H +ATOM 18890 C CB . PRO H . 189 ? -47.603 -82.598 32.558 0.00 0 H +ATOM 18891 C CG . PRO H . 189 ? -47.343 -81.849 31.300 0.00 0 H +ATOM 18892 C CD . PRO H . 189 ? -47.291 -80.405 31.713 0.00 0 H +ATOM 18893 N N . SER H . 190 ? -49.136 -82.590 35.539 0.00 0 H +ATOM 18894 C CA . SER H . 190 ? -49.149 -82.701 37.004 0.00 0 H +ATOM 18895 C C . SER H . 190 ? -47.801 -83.066 37.607 0.00 0 H +ATOM 18896 O O . SER H . 190 ? -47.486 -82.674 38.725 -2.55 0 H +ATOM 18897 C CB . SER H . 190 ? -50.200 -83.717 37.448 0.00 0 H +ATOM 18898 O OG . SER H . 190 ? -51.490 -83.333 37.012 -2.14 0 H +ATOM 18899 N N . SER H . 191 ? -47.014 -83.821 36.852 0.00 0 H +ATOM 18900 C CA . SER H . 191 ? -45.679 -84.236 37.265 0.00 0 H +ATOM 18901 C C . SER H . 191 ? -44.770 -83.039 37.560 0.00 0 H +ATOM 18902 O O . SER H . 191 ? -44.028 -83.041 38.547 0.00 0 H +ATOM 18903 C CB . SER H . 191 ? -45.053 -85.111 36.173 0.00 0 H +ATOM 18904 O OG . SER H . 191 ? -46.009 -86.002 35.615 0.00 0 H +ATOM 18905 N N . THR H . 192 ? -44.867 -82.015 36.709 0.00 0 H +ATOM 18906 C CA . THR H . 192 ? -43.937 -80.877 36.683 0.00 0 H +ATOM 18907 C C . THR H . 192 ? -44.031 -79.912 37.870 0.00 0 H +ATOM 18908 O O . THR H . 192 ? -43.070 -79.191 38.163 0.00 0 H +ATOM 18909 C CB . THR H . 192 ? -44.082 -80.073 35.368 0.00 0 H +ATOM 18910 O OG1 . THR H . 192 ? -45.466 -79.815 35.104 0.00 0 H +ATOM 18911 C CG2 . THR H . 192 ? -43.492 -80.850 34.196 0.00 0 H +ATOM 18912 N N . TRP H . 193 ? -45.180 -79.917 38.546 0.00 0 H +ATOM 18913 C CA . TRP H . 193 ? -45.483 -78.955 39.615 0.00 0 H +ATOM 18914 C C . TRP H . 193 ? -46.146 -79.639 40.788 0.00 0 H +ATOM 18915 O O . TRP H . 193 ? -46.971 -80.531 40.586 -2.14 0 H +ATOM 18916 C CB . TRP H . 193 ? -46.371 -77.831 39.060 0.00 0 H +ATOM 18917 C CG . TRP H . 193 ? -46.735 -76.756 40.061 0.00 0 H +ATOM 18918 C CD1 . TRP H . 193 ? -45.989 -75.634 40.419 0.00 0 H +ATOM 18919 C CD2 . TRP H . 193 ? -47.958 -76.676 40.871 0.00 0 H +ATOM 18920 N NE1 . TRP H . 193 ? -46.643 -74.896 41.371 0.00 0 H +ATOM 18921 C CE2 . TRP H . 193 ? -47.830 -75.461 41.685 0.00 0 H +ATOM 18922 C CE3 . TRP H . 193 ? -49.098 -77.464 41.005 0.00 0 H +ATOM 18923 C CZ2 . TRP H . 193 ? -48.814 -75.072 42.584 0.00 0 H +ATOM 18924 C CZ3 . TRP H . 193 ? -50.083 -77.062 41.915 0.00 0 H +ATOM 18925 C CH2 . TRP H . 193 ? -49.944 -75.896 42.684 0.00 0 H +ATOM 18926 N N . PRO H . 194 ? -45.824 -79.222 42.033 0.00 0 H +ATOM 18927 C CA . PRO H . 194 ? -44.938 -78.129 42.446 0.00 0 H +ATOM 18928 C C . PRO H . 194 ? -43.476 -78.517 42.585 0.00 0 H +ATOM 18929 O O . PRO H . 194 ? -42.717 -77.816 43.261 -0.14 0 H +ATOM 18930 C CB . PRO H . 194 ? -45.501 -77.722 43.805 0.00 0 H +ATOM 18931 C CG . PRO H . 194 ? -46.078 -78.977 44.353 0.00 0 H +ATOM 18932 C CD . PRO H . 194 ? -46.540 -79.802 43.185 0.00 0 H +ATOM 18933 N N . SER H . 195 ? -43.090 -79.621 41.950 -1.09 0 H +ATOM 18934 C CA . SER H . 195 ? -41.693 -80.053 41.910 0.00 0 H +ATOM 18935 C C . SER H . 195 ? -40.764 -78.980 41.312 0.00 0 H +ATOM 18936 O O . SER H . 195 ? -39.823 -78.531 41.971 -2.28 0 H +ATOM 18937 C CB . SER H . 195 ? -41.571 -81.384 41.158 0.00 0 H +ATOM 18938 O OG . SER H . 195 ? -42.597 -81.520 40.191 -1.07 0 H +ATOM 18939 N N . GLU H . 196 ? -41.048 -78.563 40.079 0.00 0 H +ATOM 18940 C CA . GLU H . 196 ? -40.281 -77.505 39.413 0.00 0 H +ATOM 18941 C C . GLU H . 196 ? -40.962 -76.141 39.573 0.00 0 H +ATOM 18942 O O . GLU H . 196 ? -42.182 -76.064 39.750 -2.14 0 H +ATOM 18943 C CB . GLU H . 196 ? -40.085 -77.831 37.927 0.00 0 H +ATOM 18944 C CG . GLU H . 196 ? -39.266 -79.086 37.649 0.00 0 H +ATOM 18945 C CD . GLU H . 196 ? -39.319 -79.517 36.192 0.00 0 H +ATOM 18946 O OE1 . GLU H . 196 ? -39.770 -78.723 35.338 0.00 0 H +ATOM 18947 O OE2 . GLU H . 196 ? -38.908 -80.658 35.895 0.00 0 H +ATOM 18948 N N . THR H . 197 ? -40.168 -75.075 39.493 -1.51 0 H +ATOM 18949 C CA . THR H . 197 ? -40.650 -73.716 39.733 0.00 0 H +ATOM 18950 C C . THR H . 197 ? -41.474 -73.165 38.571 0.00 0 H +ATOM 18951 O O . THR H . 197 ? -40.961 -73.010 37.460 -2.28 0 H +ATOM 18952 C CB . THR H . 197 ? -39.483 -72.743 39.989 0.00 0 H +ATOM 18953 O OG1 . THR H . 197 ? -38.459 -73.393 40.750 -0.81 0 H +ATOM 18954 C CG2 . THR H . 197 ? -39.969 -71.509 40.740 0.00 0 H +ATOM 18955 N N . VAL H . 198 ? -42.744 -72.859 38.840 0.00 0 H +ATOM 18956 C CA . VAL H . 198 ? -43.624 -72.199 37.864 0.00 0 H +ATOM 18957 C C . VAL H . 198 ? -43.876 -70.748 38.265 0.00 0 H +ATOM 18958 O O . VAL H . 198 ? -44.564 -70.477 39.251 0.00 0 H +ATOM 18959 C CB . VAL H . 198 ? -44.972 -72.923 37.704 0.00 0 H +ATOM 18960 C CG1 . VAL H . 198 ? -45.789 -72.268 36.600 0.00 0 H +ATOM 18961 C CG2 . VAL H . 198 ? -44.753 -74.394 37.400 0.00 0 H +ATOM 18962 N N . THR H . 199 ? -43.324 -69.823 37.484 0.00 0 H +ATOM 18963 C CA . THR H . 199 ? -43.342 -68.407 37.837 0.00 0 H +ATOM 18964 C C . THR H . 199 ? -44.047 -67.531 36.792 0.00 0 H +ATOM 18965 O O . THR H . 199 ? -43.945 -67.757 35.582 0.00 0 H +ATOM 18966 C CB . THR H . 199 ? -41.912 -67.886 38.121 0.00 0 H +ATOM 18967 O OG1 . THR H . 199 ? -41.221 -68.815 38.968 0.00 0 H +ATOM 18968 C CG2 . THR H . 199 ? -41.945 -66.513 38.804 0.00 0 H +ATOM 18969 N N . CYS H . 200 ? -44.759 -66.526 37.288 0.00 0 H +ATOM 18970 C CA . CYS H . 200 ? -45.507 -65.601 36.459 0.00 0 H +ATOM 18971 C C . CYS H . 200 ? -44.769 -64.260 36.374 0.00 0 H +ATOM 18972 O O . CYS H . 200 ? -44.569 -63.604 37.397 0.00 0 H +ATOM 18973 C CB . CYS H . 200 ? -46.896 -65.432 37.072 0.00 0 H +ATOM 18974 S SG . CYS H . 200 ? -47.841 -63.976 36.580 0.00 0 H +ATOM 18975 N N . ASN H . 201 ? -44.366 -63.866 35.160 0.00 0 H +ATOM 18976 C CA . ASN H . 201 ? -43.588 -62.637 34.931 0.00 0 H +ATOM 18977 C C . ASN H . 201 ? -44.413 -61.521 34.337 0.00 0 H +ATOM 18978 O O . ASN H . 201 ? -44.778 -61.563 33.166 -1.07 0 H +ATOM 18979 C CB . ASN H . 201 ? -42.411 -62.896 33.991 0.00 0 H +ATOM 18980 C CG . ASN H . 201 ? -41.460 -63.943 34.513 0.00 0 H +ATOM 18981 O OD1 . ASN H . 201 ? -41.037 -64.825 33.771 -1.07 0 H +ATOM 18982 N ND2 . ASN H . 201 ? -41.115 -63.855 35.792 -1.09 0 H +ATOM 18983 N N . VAL H . 202 ? -44.684 -60.510 35.144 0.00 0 H +ATOM 18984 C CA . VAL H . 202 ? -45.481 -59.375 34.707 0.00 0 H +ATOM 18985 C C . VAL H . 202 ? -44.586 -58.170 34.548 0.00 0 H +ATOM 18986 O O . VAL H . 202 ? -43.776 -57.868 35.435 -1.07 0 H +ATOM 18987 C CB . VAL H . 202 ? -46.568 -59.022 35.730 0.00 0 H +ATOM 18988 C CG1 . VAL H . 202 ? -47.521 -57.988 35.161 0.00 0 H +ATOM 18989 C CG2 . VAL H . 202 ? -47.326 -60.269 36.129 0.00 0 H +ATOM 18990 N N . ALA H . 203 ? -44.731 -57.485 33.420 0.00 0 H +ATOM 18991 C CA . ALA H . 203 ? -44.019 -56.239 33.201 0.00 0 H +ATOM 18992 C C . ALA H . 203 ? -45.007 -55.155 32.804 0.00 0 H +ATOM 18993 O O . ALA H . 203 ? -45.940 -55.414 32.038 0.00 0 H +ATOM 18994 C CB . ALA H . 203 ? -42.953 -56.422 32.137 0.00 0 H +ATOM 18995 N N . HIS H . 204 ? -44.817 -53.955 33.352 0.00 0 H +ATOM 18996 C CA . HIS H . 204 ? -45.615 -52.784 32.980 0.00 0 H +ATOM 18997 C C . HIS H . 204 ? -44.697 -51.661 32.575 0.00 0 H +ATOM 18998 O O . HIS H . 204 ? -44.219 -50.898 33.429 0.00 0 H +ATOM 18999 C CB . HIS H . 204 ? -46.531 -52.364 34.123 0.00 0 H +ATOM 19000 C CG . HIS H . 204 ? -47.589 -51.355 33.726 0.00 0 H +ATOM 19001 N ND1 . HIS H . 204 ? -47.857 -50.263 34.463 0.00 0 H +ATOM 19002 C CD2 . HIS H . 204 ? -48.452 -51.309 32.628 0.00 0 H +ATOM 19003 C CE1 . HIS H . 204 ? -48.844 -49.553 33.874 0.00 0 H +ATOM 19004 N NE2 . HIS H . 204 ? -49.205 -50.192 32.748 0.00 0 H +ATOM 19005 N N . PRO H . 205 ? -44.429 -51.544 31.256 0.00 0 H +ATOM 19006 C CA . PRO H . 205 ? -43.407 -50.624 30.749 0.00 0 H +ATOM 19007 C C . PRO H . 205 ? -43.682 -49.183 31.166 0.00 0 H +ATOM 19008 O O . PRO H . 205 ? -42.746 -48.444 31.483 -1.21 0 H +ATOM 19009 C CB . PRO H . 205 ? -43.522 -50.771 29.224 0.00 0 H +ATOM 19010 C CG . PRO H . 205 ? -44.234 -52.062 29.003 0.00 0 H +ATOM 19011 C CD . PRO H . 205 ? -45.175 -52.187 30.159 0.00 0 H +ATOM 19012 N N . ALA H . 206 ? -44.962 -48.812 31.184 0.00 0 H +ATOM 19013 C CA . ALA H . 206 ? -45.384 -47.452 31.504 0.00 0 H +ATOM 19014 C C . ALA H . 206 ? -45.034 -47.029 32.938 0.00 0 H +ATOM 19015 O O . ALA H . 206 ? -44.718 -45.864 33.181 0.00 0 H +ATOM 19016 C CB . ALA H . 206 ? -46.873 -47.283 31.231 0.00 0 H +ATOM 19017 N N . SER H . 207 ? -45.086 -47.971 33.877 0.00 0 H +ATOM 19018 C CA . SER H . 207 ? -44.717 -47.691 35.272 0.00 0 H +ATOM 19019 C C . SER H . 207 ? -43.330 -48.233 35.618 0.00 0 H +ATOM 19020 O O . SER H . 207 ? -42.945 -48.264 36.789 0.00 0 H +ATOM 19021 C CB . SER H . 207 ? -45.780 -48.212 36.258 0.00 0 H +ATOM 19022 O OG . SER H . 207 ? -45.886 -49.629 36.246 0.00 0 H +ATOM 19023 N N . SER H . 208 ? -42.587 -48.644 34.588 0.00 0 H +ATOM 19024 C CA . SER H . 208 ? -41.227 -49.171 34.744 0.00 0 H +ATOM 19025 C C . SER H . 208 ? -41.172 -50.181 35.884 0.00 0 H +ATOM 19026 O O . SER H . 208 ? -40.433 -49.995 36.856 0.00 0 H +ATOM 19027 C CB . SER H . 208 ? -40.216 -48.038 34.988 0.00 0 H +ATOM 19028 O OG . SER H . 208 ? -40.347 -46.997 34.035 -0.54 0 H +ATOM 19029 N N . THR H . 209 ? -41.979 -51.233 35.769 0.00 0 H +ATOM 19030 C CA . THR H . 209 ? -42.084 -52.250 36.811 0.00 0 H +ATOM 19031 C C . THR H . 209 ? -42.053 -53.660 36.242 0.00 0 H +ATOM 19032 O O . THR H . 209 ? -42.773 -53.983 35.294 0.00 0 H +ATOM 19033 C CB . THR H . 209 ? -43.368 -52.094 37.650 0.00 0 H +ATOM 19034 O OG1 . THR H . 209 ? -44.468 -51.791 36.785 0.00 0 H +ATOM 19035 C CG2 . THR H . 209 ? -43.218 -50.988 38.682 0.00 0 H +ATOM 19036 N N . LYS H . 210 ? -41.188 -54.481 36.824 -2.19 0 H +ATOM 19037 C CA . LYS H . 210 ? -41.187 -55.916 36.603 0.00 0 H +ATOM 19038 C C . LYS H . 210 ? -41.489 -56.564 37.949 0.00 0 H +ATOM 19039 O O . LYS H . 210 ? -40.818 -56.273 38.947 0.00 0 H +ATOM 19040 C CB . LYS H . 210 ? -39.824 -56.394 36.090 0.00 0 H +ATOM 19041 C CG . LYS H . 210 ? -39.488 -56.019 34.651 0.00 0 H +ATOM 19042 C CD . LYS H . 210 ? -37.986 -56.145 34.400 0.00 0 H +ATOM 19043 C CE . LYS H . 210 ? -37.636 -56.282 32.923 0.00 0 H +ATOM 19044 N NZ . LYS H . 210 ? -37.796 -55.014 32.160 0.00 0 H +ATOM 19045 N N . VAL H . 211 ? -42.513 -57.413 37.987 0.00 0 H +ATOM 19046 C CA . VAL H . 211 ? -42.838 -58.179 39.193 0.00 0 H +ATOM 19047 C C . VAL H . 211 ? -42.859 -59.670 38.847 0.00 0 H +ATOM 19048 O O . VAL H . 211 ? -43.095 -60.040 37.694 0.00 0 H +ATOM 19049 C CB . VAL H . 211 ? -44.179 -57.731 39.823 0.00 0 H +ATOM 19050 C CG1 . VAL H . 211 ? -44.437 -58.447 41.146 0.00 0 H +ATOM 19051 C CG2 . VAL H . 211 ? -44.191 -56.223 40.041 0.00 0 H +ATOM 19052 N N . ASP H . 212 ? -42.580 -60.510 39.843 0.00 0 H +ATOM 19053 C CA . ASP H . 212 ? -42.640 -61.959 39.690 0.00 0 H +ATOM 19054 C C . ASP H . 212 ? -43.374 -62.604 40.860 0.00 0 H +ATOM 19055 O O . ASP H . 212 ? -43.159 -62.229 42.019 -4.43 0 H +ATOM 19056 C CB . ASP H . 212 ? -41.233 -62.551 39.597 0.00 0 H +ATOM 19057 C CG . ASP H . 212 ? -40.449 -62.029 38.410 0.00 0 H +ATOM 19058 O OD1 . ASP H . 212 ? -41.039 -61.850 37.322 -3.21 0 H +ATOM 19059 O OD2 . ASP H . 212 ? -39.227 -61.812 38.564 0.00 0 H +ATOM 19060 N N . LYS H . 213 ? -44.243 -63.565 40.547 0.00 0 H +ATOM 19061 C CA . LYS H . 213 ? -44.874 -64.408 41.558 0.00 0 H +ATOM 19062 C C . LYS H . 213 ? -44.603 -65.866 41.257 0.00 0 H +ATOM 19063 O O . LYS H . 213 ? -44.994 -66.370 40.199 0.00 0 H +ATOM 19064 C CB . LYS H . 213 ? -46.391 -64.188 41.636 0.00 0 H +ATOM 19065 C CG . LYS H . 213 ? -46.834 -62.922 42.354 0.00 0 H +ATOM 19066 C CD . LYS H . 213 ? -46.412 -62.865 43.818 0.00 0 H +ATOM 19067 C CE . LYS H . 213 ? -46.215 -61.414 44.248 0.00 0 H +ATOM 19068 N NZ . LYS H . 213 ? -45.856 -61.269 45.685 -0.17 0 H +ATOM 19069 N N . LYS H . 214 ? -43.915 -66.524 42.187 -0.84 0 H +ATOM 19070 C CA . LYS H . 214 ? -43.826 -67.978 42.215 0.00 0 H +ATOM 19071 C C . LYS H . 214 ? -45.157 -68.506 42.750 0.00 0 H +ATOM 19072 O O . LYS H . 214 ? -45.685 -67.994 43.741 -6.17 0 H +ATOM 19073 C CB . LYS H . 214 ? -42.662 -68.429 43.110 0.00 0 H +ATOM 19074 C CG . LYS H . 214 ? -42.470 -69.944 43.219 0.00 0 H +ATOM 19075 C CD . LYS H . 214 ? -41.436 -70.328 44.271 0.00 0 H +ATOM 19076 C CE . LYS H . 214 ? -41.819 -69.830 45.661 0.00 0 H +ATOM 19077 N NZ . LYS H . 214 ? -40.819 -70.204 46.701 0.00 0 H +ATOM 19078 N N . ILE H . 215 ? -45.693 -69.525 42.089 0.00 0 H +ATOM 19079 C CA . ILE H . 215 ? -46.990 -70.081 42.459 0.00 0 H +ATOM 19080 C C . ILE H . 215 ? -46.859 -71.322 43.358 0.00 0 H +ATOM 19081 O O . ILE H . 215 ? -46.638 -72.447 42.892 -1.07 0 H +ATOM 19082 C CB . ILE H . 215 ? -47.864 -70.312 41.208 0.00 0 H +ATOM 19083 C CG1 . ILE H . 215 ? -48.181 -68.955 40.577 0.00 0 H +ATOM 19084 C CG2 . ILE H . 215 ? -49.146 -71.052 41.557 0.00 0 H +ATOM 19085 C CD1 . ILE H . 215 ? -48.997 -69.026 39.309 0.00 0 H +ATOM 19086 N N . VAL H . 216 ? -46.994 -71.083 44.659 -1.09 0 H +ATOM 19087 C CA . VAL H . 216 ? -46.846 -72.114 45.684 0.00 0 H +ATOM 19088 C C . VAL H . 216 ? -48.127 -72.957 45.745 0.00 0 H +ATOM 19089 O O . VAL H . 216 ? -49.214 -72.429 45.506 -1.07 0 H +ATOM 19090 C CB . VAL H . 216 ? -46.563 -71.464 47.063 0.00 0 H +ATOM 19091 C CG1 . VAL H . 216 ? -45.939 -72.461 48.031 0.00 0 H +ATOM 19092 C CG2 . VAL H . 216 ? -45.656 -70.249 46.913 0.00 0 H +ATOM 19093 N N . PRO H . 217 ? -48.009 -74.271 46.051 0.00 0 H +ATOM 19094 C CA . PRO H . 217 ? -49.210 -75.102 46.263 0.00 0 H +ATOM 19095 C C . PRO H . 217 ? -50.076 -74.617 47.429 0.00 0 H +ATOM 19096 O O . PRO H . 217 ? -49.576 -73.928 48.326 -4.69 0 H +ATOM 19097 C CB . PRO H . 217 ? -48.636 -76.496 46.563 0.00 0 H +ATOM 19098 C CG . PRO H . 217 ? -47.191 -76.282 46.885 0.00 0 H +ATOM 19099 C CD . PRO H . 217 ? -46.779 -75.085 46.082 0.00 0 H +ATOM 19100 N N . ARG H . 218 ? -51.357 -74.992 47.405 0.00 0 H +ATOM 19101 C CA . ARG H . 218 ? -52.383 -74.499 48.346 0.00 0 H +ATOM 19102 C C . ARG H . 218 ? -52.682 -73.016 48.160 0.00 0 H +ATOM 19103 O O . ARG H . 218 ? -51.945 -72.162 48.648 -5.76 0 H +ATOM 19104 C CB . ARG H . 218 ? -52.043 -74.804 49.815 0.00 0 H +ATOM 19105 C CG . ARG H . 218 ? -52.444 -76.197 50.256 0.00 0 H +ATOM 19106 C CD . ARG H . 218 ? -53.131 -76.165 51.611 0.00 0 H +ATOM 19107 N NE . ARG H . 218 ? -53.983 -77.342 51.790 0.00 0 H +ATOM 19108 C CZ . ARG H . 218 ? -55.082 -77.385 52.542 0.00 0 H +ATOM 19109 N NH1 . ARG H . 218 ? -55.492 -76.306 53.204 0.00 0 H +ATOM 19110 N NH2 . ARG H . 218 ? -55.780 -78.512 52.627 -4.79 0 H +ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E +ATOM 19112 C CA . ASP E . 1 ? 33.930 -25.546 -59.804 0.00 0 E +ATOM 19113 C C . ASP E . 1 ? 33.051 -26.725 -59.366 0.00 0 E +ATOM 19114 O O . ASP E . 1 ? 33.092 -27.780 -59.996 -1.48 0 E +ATOM 19115 C CB . ASP E . 1 ? 34.749 -25.009 -58.619 0.00 0 E +ATOM 19116 C CG . ASP E . 1 ? 35.652 -26.078 -57.972 0.00 0 E +ATOM 19117 O OD1 . ASP E . 1 ? 35.583 -27.278 -58.342 -2.55 0 E +ATOM 19118 O OD2 . ASP E . 1 ? 36.443 -25.703 -57.078 -2.69 0 E +ATOM 19119 N N . ILE E . 2 ? 32.279 -26.553 -58.289 0.00 0 E +ATOM 19120 C CA . ILE E . 2 ? 31.409 -27.614 -57.765 0.00 0 E +ATOM 19121 C C . ILE E . 2 ? 30.490 -28.125 -58.859 0.00 0 E +ATOM 19122 O O . ILE E . 2 ? 29.752 -27.348 -59.464 0.00 0 E +ATOM 19123 C CB . ILE E . 2 ? 30.545 -27.130 -56.574 0.00 0 E +ATOM 19124 C CG1 . ILE E . 2 ? 31.431 -26.697 -55.402 0.00 0 E +ATOM 19125 C CG2 . ILE E . 2 ? 29.564 -28.217 -56.139 0.00 0 E +ATOM 19126 C CD1 . ILE E . 2 ? 30.668 -26.121 -54.226 0.00 0 E +ATOM 19127 N N . VAL E . 3 ? 30.545 -29.428 -59.112 0.00 0 E +ATOM 19128 C CA . VAL E . 3 ? 29.714 -30.047 -60.139 0.00 0 E +ATOM 19129 C C . VAL E . 3 ? 28.537 -30.763 -59.490 0.00 0 E +ATOM 19130 O O . VAL E . 3 ? 28.692 -31.427 -58.461 0.00 0 E +ATOM 19131 C CB . VAL E . 3 ? 30.518 -31.038 -61.017 0.00 0 E +ATOM 19132 C CG1 . VAL E . 3 ? 29.650 -31.606 -62.134 0.00 0 E +ATOM 19133 C CG2 . VAL E . 3 ? 31.749 -30.359 -61.603 0.00 0 E +ATOM 19134 N N . MET E . 4 ? 27.362 -30.614 -60.099 -1.09 0 E +ATOM 19135 C CA . MET E . 4 ? 26.150 -31.261 -59.615 0.00 0 E +ATOM 19136 C C . MET E . 4 ? 25.679 -32.278 -60.637 0.00 0 E +ATOM 19137 O O . MET E . 4 ? 25.344 -31.928 -61.766 -1.07 0 E +ATOM 19138 C CB . MET E . 4 ? 25.049 -30.231 -59.342 0.00 0 E +ATOM 19139 C CG . MET E . 4 ? 25.464 -29.049 -58.468 0.00 0 E +ATOM 19140 S SD . MET E . 4 ? 26.062 -29.405 -56.792 0.00 0 E +ATOM 19141 C CE . MET E . 4 ? 24.605 -30.157 -56.065 0.00 0 E +ATOM 19142 N N . THR E . 5 ? 25.662 -33.543 -60.239 0.00 0 E +ATOM 19143 C CA . THR E . 5 ? 25.238 -34.610 -61.136 0.00 0 E +ATOM 19144 C C . THR E . 5 ? 23.877 -35.168 -60.738 0.00 0 E +ATOM 19145 O O . THR E . 5 ? 23.676 -35.631 -59.612 0.00 0 E +ATOM 19146 C CB . THR E . 5 ? 26.269 -35.756 -61.201 0.00 0 E +ATOM 19147 O OG1 . THR E . 5 ? 27.594 -35.211 -61.167 -2.14 0 E +ATOM 19148 C CG2 . THR E . 5 ? 26.092 -36.577 -62.481 0.00 0 E +ATOM 19149 N N . GLN E . 6 ? 22.943 -35.109 -61.675 0.00 0 E +ATOM 19150 C CA . GLN E . 6 ? 21.678 -35.782 -61.509 0.00 0 E +ATOM 19151 C C . GLN E . 6 ? 21.605 -36.925 -62.515 0.00 0 E +ATOM 19152 O O . GLN E . 6 ? 20.899 -36.845 -63.523 -3.62 0 E +ATOM 19153 C CB . GLN E . 6 ? 20.525 -34.801 -61.672 0.00 0 E +ATOM 19154 C CG . GLN E . 6 ? 20.432 -33.780 -60.552 0.00 0 E +ATOM 19155 C CD . GLN E . 6 ? 19.281 -32.812 -60.739 0.00 0 E +ATOM 19156 O OE1 . GLN E . 6 ? 19.496 -31.625 -60.992 0.00 0 E +ATOM 19157 N NE2 . GLN E . 6 ? 18.049 -33.313 -60.628 0.00 0 E +ATOM 19158 N N . ALA E . 7 ? 22.352 -37.987 -62.212 0.00 0 E +ATOM 19159 C CA . ALA E . 7 ? 22.495 -39.184 -63.057 0.00 0 E +ATOM 19160 C C . ALA E . 7 ? 21.264 -39.556 -63.893 0.00 0 E +ATOM 19161 O O . ALA E . 7 ? 21.377 -39.772 -65.102 -0.14 0 E +ATOM 19162 C CB . ALA E . 7 ? 22.961 -40.373 -62.219 0.00 0 E +ATOM 19163 N N . THR E . 8 ? 20.098 -39.630 -63.258 0.00 0 E +ATOM 19164 C CA . THR E . 8 ? 18.877 -39.950 -63.990 0.00 0 E +ATOM 19165 C C . THR E . 8 ? 18.317 -38.704 -64.669 0.00 0 E +ATOM 19166 O O . THR E . 8 ? 18.051 -37.708 -64.005 0.00 0 E +ATOM 19167 C CB . THR E . 8 ? 17.806 -40.580 -63.088 0.00 0 E +ATOM 19168 O OG1 . THR E . 8 ? 18.411 -41.575 -62.252 0.00 0 E +ATOM 19169 C CG2 . THR E . 8 ? 16.707 -41.215 -63.933 0.00 0 E +ATOM 19170 N N . PRO E . 9 ? 18.155 -38.754 -66.002 0.00 0 E +ATOM 19171 C CA . PRO E . 9 ? 17.590 -37.612 -66.708 0.00 0 E +ATOM 19172 C C . PRO E . 9 ? 16.055 -37.620 -66.749 0.00 0 E +ATOM 19173 O O . PRO E . 9 ? 15.453 -36.563 -66.935 -0.40 0 E +ATOM 19174 C CB . PRO E . 9 ? 18.181 -37.751 -68.115 0.00 0 E +ATOM 19175 C CG . PRO E . 9 ? 18.431 -39.216 -68.288 0.00 0 E +ATOM 19176 C CD . PRO E . 9 ? 18.540 -39.843 -66.925 0.00 0 E +ATOM 19177 N N . SER E . 10 ? 15.434 -38.792 -66.594 0.00 0 E +ATOM 19178 C CA . SER E . 10 ? 13.969 -38.888 -66.494 0.00 0 E +ATOM 19179 C C . SER E . 10 ? 13.471 -40.148 -65.763 0.00 0 E +ATOM 19180 O O . SER E . 10 ? 14.095 -41.209 -65.828 -7.90 0 E +ATOM 19181 C CB . SER E . 10 ? 13.295 -38.756 -67.868 0.00 0 E +ATOM 19182 O OG . SER E . 10 ? 13.000 -40.024 -68.424 -4.69 0 E +ATOM 19183 N N . ILE E . 11 ? 12.346 -40.009 -65.058 0.00 0 E +ATOM 19184 C CA . ILE E . 11 ? 11.732 -41.115 -64.317 0.00 0 E +ATOM 19185 C C . ILE E . 11 ? 10.232 -41.138 -64.590 0.00 0 E +ATOM 19186 O O . ILE E . 11 ? 9.542 -40.153 -64.320 0.00 0 E +ATOM 19187 C CB . ILE E . 11 ? 11.956 -41.022 -62.787 0.00 0 E +ATOM 19188 C CG1 . ILE E . 11 ? 13.394 -40.584 -62.458 0.00 0 E +ATOM 19189 C CG2 . ILE E . 11 ? 11.625 -42.360 -62.135 0.00 0 E +ATOM 19190 C CD1 . ILE E . 11 ? 13.684 -40.320 -60.992 0.00 0 E +ATOM 19191 N N . PRO E . 12 ? 9.728 -42.255 -65.154 0.00 0 E +ATOM 19192 C CA . PRO E . 12 ? 8.292 -42.450 -65.359 0.00 0 E +ATOM 19193 C C . PRO E . 12 ? 7.631 -43.027 -64.109 0.00 0 E +ATOM 19194 O O . PRO E . 12 ? 8.131 -43.996 -63.534 -1.88 0 E +ATOM 19195 C CB . PRO E . 12 ? 8.228 -43.456 -66.524 0.00 0 E +ATOM 19196 C CG . PRO E . 12 ? 9.637 -43.643 -66.998 0.00 0 E +ATOM 19197 C CD . PRO E . 12 ? 10.509 -43.310 -65.824 0.00 0 E +ATOM 19198 N N . VAL E . 13 ? 6.522 -42.422 -63.692 0.00 0 E +ATOM 19199 C CA . VAL E . 13 ? 5.873 -42.781 -62.428 0.00 0 E +ATOM 19200 C C . VAL E . 13 ? 4.353 -42.839 -62.558 0.00 0 E +ATOM 19201 O O . VAL E . 13 ? 3.724 -41.889 -63.033 0.00 0 E +ATOM 19202 C CB . VAL E . 13 ? 6.273 -41.810 -61.287 0.00 0 E +ATOM 19203 C CG1 . VAL E . 13 ? 5.529 -42.131 -59.996 0.00 0 E +ATOM 19204 C CG2 . VAL E . 13 ? 7.776 -41.860 -61.053 0.00 0 E +ATOM 19205 N N . THR E . 14 ? 3.781 -43.970 -62.136 0.00 0 E +ATOM 19206 C CA . THR E . 14 ? 2.326 -44.156 -62.067 0.00 0 E +ATOM 19207 C C . THR E . 14 ? 1.727 -43.173 -61.057 0.00 0 E +ATOM 19208 O O . THR E . 14 ? 2.207 -43.086 -59.917 0.00 0 E +ATOM 19209 C CB . THR E . 14 ? 1.945 -45.604 -61.672 0.00 0 E +ATOM 19210 O OG1 . THR E . 14 ? 2.668 -45.986 -60.494 0.00 0 E +ATOM 19211 C CG2 . THR E . 14 ? 2.265 -46.598 -62.801 0.00 0 E +ATOM 19212 N N . PRO E . 15 ? 0.698 -42.412 -61.478 0.00 0 E +ATOM 19213 C CA . PRO E . 15 ? 0.087 -41.401 -60.610 0.00 0 E +ATOM 19214 C C . PRO E . 15 ? -0.446 -42.006 -59.313 0.00 0 E +ATOM 19215 O O . PRO E . 15 ? -1.481 -42.680 -59.320 -0.14 0 E +ATOM 19216 C CB . PRO E . 15 ? -1.055 -40.824 -61.462 0.00 0 E +ATOM 19217 C CG . PRO E . 15 ? -1.216 -41.754 -62.611 0.00 0 E +ATOM 19218 C CD . PRO E . 15 ? 0.114 -42.403 -62.828 0.00 0 E +ATOM 19219 N N . GLY E . 16 ? 0.278 -41.770 -58.219 0.00 0 E +ATOM 19220 C CA . GLY E . 16 ? -0.045 -42.338 -56.914 0.00 0 E +ATOM 19221 C C . GLY E . 16 ? 1.190 -42.838 -56.186 0.00 0 E +ATOM 19222 O O . GLY E . 16 ? 1.293 -42.706 -54.970 -3.35 0 E +ATOM 19223 N N . GLU E . 17 ? 2.128 -43.408 -56.940 -2.19 0 E +ATOM 19224 C CA . GLU E . 17 ? 3.386 -43.958 -56.416 0.00 0 E +ATOM 19225 C C . GLU E . 17 ? 4.299 -42.866 -55.802 0.00 0 E +ATOM 19226 O O . GLU E . 17 ? 3.965 -41.673 -55.827 0.00 0 E +ATOM 19227 C CB . GLU E . 17 ? 4.088 -44.710 -57.556 0.00 0 E +ATOM 19228 C CG . GLU E . 17 ? 5.320 -45.531 -57.194 0.00 0 E +ATOM 19229 C CD . GLU E . 17 ? 6.262 -45.720 -58.382 0.00 0 E +ATOM 19230 O OE1 . GLU E . 17 ? 5.779 -46.030 -59.497 -0.54 0 E +ATOM 19231 O OE2 . GLU E . 17 ? 7.491 -45.554 -58.205 0.00 0 E +ATOM 19232 N N . SER E . 18 ? 5.433 -43.277 -55.234 -2.19 0 E +ATOM 19233 C CA . SER E . 18 ? 6.405 -42.334 -54.666 0.00 0 E +ATOM 19234 C C . SER E . 18 ? 7.778 -42.458 -55.325 0.00 0 E +ATOM 19235 O O . SER E . 18 ? 8.199 -43.561 -55.673 -0.54 0 E +ATOM 19236 C CB . SER E . 18 ? 6.520 -42.508 -53.149 0.00 0 E +ATOM 19237 O OG . SER E . 18 ? 6.922 -43.819 -52.805 0.00 0 E +ATOM 19238 N N . VAL E . 19 ? 8.467 -41.324 -55.489 0.00 0 E +ATOM 19239 C CA . VAL E . 19 ? 9.740 -41.271 -56.229 0.00 0 E +ATOM 19240 C C . VAL E . 19 ? 10.857 -40.578 -55.466 0.00 0 E +ATOM 19241 O O . VAL E . 19 ? 10.667 -39.484 -54.929 0.00 0 E +ATOM 19242 C CB . VAL E . 19 ? 9.610 -40.499 -57.556 0.00 0 E +ATOM 19243 C CG1 . VAL E . 19 ? 10.639 -40.991 -58.561 0.00 0 E +ATOM 19244 C CG2 . VAL E . 19 ? 8.217 -40.630 -58.128 0.00 0 E +ATOM 19245 N N . SER E . 20 ? 12.028 -41.205 -55.440 -1.93 0 E +ATOM 19246 C CA . SER E . 20 ? 13.226 -40.497 -55.027 0.00 0 E +ATOM 19247 C C . SER E . 20 ? 13.913 -39.922 -56.270 0.00 0 E +ATOM 19248 O O . SER E . 20 ? 13.910 -40.545 -57.333 0.00 0 E +ATOM 19249 C CB . SER E . 20 ? 14.167 -41.404 -54.232 0.00 0 E +ATOM 19250 O OG . SER E . 20 ? 14.818 -42.340 -55.073 -0.95 0 E +ATOM 19251 N N . ILE E . 21 ? 14.466 -38.719 -56.131 0.00 0 E +ATOM 19252 C CA . ILE E . 21 ? 15.214 -38.051 -57.198 0.00 0 E +ATOM 19253 C C . ILE E . 21 ? 16.546 -37.608 -56.609 0.00 0 E +ATOM 19254 O O . ILE E . 21 ? 16.575 -36.869 -55.623 0.00 0 E +ATOM 19255 C CB . ILE E . 21 ? 14.453 -36.825 -57.747 0.00 0 E +ATOM 19256 C CG1 . ILE E . 21 ? 13.272 -37.266 -58.617 0.00 0 E +ATOM 19257 C CG2 . ILE E . 21 ? 15.387 -35.939 -58.556 0.00 0 E +ATOM 19258 C CD1 . ILE E . 21 ? 12.268 -36.171 -58.896 0.00 0 E +ATOM 19259 N N . SER E . 22 ? 17.649 -38.057 -57.195 -2.19 0 E +ATOM 19260 C CA . SER E . 22 ? 18.946 -37.831 -56.556 0.00 0 E +ATOM 19261 C C . SER E . 22 ? 19.841 -36.810 -57.249 0.00 0 E +ATOM 19262 O O . SER E . 22 ? 19.712 -36.553 -58.451 0.00 0 E +ATOM 19263 C CB . SER E . 22 ? 19.689 -39.151 -56.316 0.00 0 E +ATOM 19264 O OG . SER E . 22 ? 19.739 -39.927 -57.494 -0.54 0 E +ATOM 19265 N N . CYS E . 23 ? 20.735 -36.228 -56.451 0.00 0 E +ATOM 19266 C CA . CYS E . 23 ? 21.669 -35.206 -56.886 0.00 0 E +ATOM 19267 C C . CYS E . 23 ? 22.970 -35.417 -56.121 0.00 0 E +ATOM 19268 O O . CYS E . 23 ? 22.964 -35.496 -54.890 -1.07 0 E +ATOM 19269 C CB . CYS E . 23 ? 21.083 -33.806 -56.618 0.00 0 E +ATOM 19270 S SG . CYS E . 23 ? 22.150 -32.399 -57.053 0.00 0 E +ATOM 19271 N N . ARG E . 24 ? 24.079 -35.543 -56.845 0.00 0 E +ATOM 19272 C CA . ARG E . 24 ? 25.394 -35.746 -56.221 0.00 0 E +ATOM 19273 C C . ARG E . 24 ? 26.208 -34.465 -56.273 0.00 0 E +ATOM 19274 O O . ARG E . 24 ? 25.879 -33.556 -57.032 0.00 0 E +ATOM 19275 C CB . ARG E . 24 ? 26.159 -36.878 -56.911 0.00 0 E +ATOM 19276 C CG . ARG E . 24 ? 25.763 -38.260 -56.435 0.00 0 E +ATOM 19277 C CD . ARG E . 24 ? 25.930 -39.294 -57.534 0.00 0 E +ATOM 19278 N NE . ARG E . 24 ? 24.954 -40.375 -57.381 -0.84 0 E +ATOM 19279 C CZ . ARG E . 24 ? 24.621 -41.241 -58.334 0.00 0 E +ATOM 19280 N NH1 . ARG E . 24 ? 25.181 -41.173 -59.538 -1.01 0 E +ATOM 19281 N NH2 . ARG E . 24 ? 23.717 -42.177 -58.082 0.00 0 E +ATOM 19282 N N . SER E . 25 ? 27.269 -34.385 -55.479 -1.09 0 E +ATOM 19283 C CA . SER E . 25 ? 28.107 -33.196 -55.516 0.00 0 E +ATOM 19284 C C . SER E . 25 ? 29.620 -33.451 -55.458 0.00 0 E +ATOM 19285 O O . SER E . 25 ? 30.114 -34.227 -54.642 0.00 0 E +ATOM 19286 C CB . SER E . 25 ? 27.671 -32.184 -54.449 0.00 0 E +ATOM 19287 O OG . SER E . 25 ? 27.795 -32.728 -53.152 0.00 0 E +ATOM 19288 N N . ASN E . 26 ? 30.322 -32.780 -56.369 0.00 0 E +ATOM 19289 C CA . ASN E . 26 ? 31.778 -32.649 -56.406 0.00 0 E +ATOM 19290 C C . ASN E . 26 ? 32.411 -32.424 -55.021 0.00 0 E +ATOM 19291 O O . ASN E . 26 ? 33.408 -33.061 -54.674 -2.28 0 E +ATOM 19292 C CB . ASN E . 26 ? 32.103 -31.458 -57.313 0.00 0 E +ATOM 19293 C CG . ASN E . 26 ? 33.437 -31.582 -57.992 0.00 0 E +ATOM 19294 O OD1 . ASN E . 26 ? 34.487 -31.454 -57.363 -2.95 0 E +ATOM 19295 N ND2 . ASN E . 26 ? 33.405 -31.811 -59.297 0.00 0 E +ATOM 19296 N N . LYS E . 27 ? 31.824 -31.502 -54.251 0.00 0 E +ATOM 19297 C CA . LYS E . 27 ? 32.287 -31.144 -52.907 0.00 0 E +ATOM 19298 C C . LYS E . 27 ? 31.114 -31.258 -51.920 0.00 0 E +ATOM 19299 O O . LYS E . 27 ? 29.948 -31.244 -52.336 0.00 0 E +ATOM 19300 C CB . LYS E . 27 ? 32.881 -29.721 -52.898 0.00 0 E +ATOM 19301 C CG . LYS E . 27 ? 33.595 -29.346 -51.606 0.00 0 E +ATOM 19302 C CD . LYS E . 27 ? 34.201 -27.951 -51.617 0.00 0 E +ATOM 19303 C CE . LYS E . 27 ? 34.599 -27.566 -50.193 0.00 0 E +ATOM 19304 N NZ . LYS E . 27 ? 35.592 -26.457 -50.066 0.00 0 E +ATOM 19305 N N . SER E . 28 ? 31.418 -31.391 -50.627 0.00 0 E +ATOM 19306 C CA . SER E . 28 ? 30.369 -31.456 -49.610 0.00 0 E +ATOM 19307 C C . SER E . 28 ? 29.798 -30.069 -49.309 0.00 0 E +ATOM 19308 O O . SER E . 28 ? 30.538 -29.107 -49.045 -3.21 0 E +ATOM 19309 C CB . SER E . 28 ? 30.833 -32.176 -48.333 0.00 0 E +ATOM 19310 O OG . SER E . 28 ? 31.338 -31.278 -47.362 -1.21 0 E +ATOM 19311 N N . LEU E . 29 ? 28.473 -29.984 -49.359 0.00 0 E +ATOM 19312 C CA . LEU E . 29 ? 27.772 -28.720 -49.216 0.00 0 E +ATOM 19313 C C . LEU E . 29 ? 27.468 -28.408 -47.746 0.00 0 E +ATOM 19314 O O . LEU E . 29 ? 26.759 -27.447 -47.439 0.00 0 E +ATOM 19315 C CB . LEU E . 29 ? 26.494 -28.731 -50.065 0.00 0 E +ATOM 19316 C CG . LEU E . 29 ? 26.588 -29.224 -51.519 0.00 0 E +ATOM 19317 C CD1 . LEU E . 29 ? 25.266 -29.063 -52.255 0.00 0 E +ATOM 19318 C CD2 . LEU E . 29 ? 27.710 -28.543 -52.292 0.00 0 E +ATOM 19319 N N . LEU E . 30 ? 28.013 -29.223 -46.842 0.00 0 E +ATOM 19320 C CA . LEU E . 30 ? 27.895 -28.974 -45.410 0.00 0 E +ATOM 19321 C C . LEU E . 30 ? 28.820 -27.824 -44.999 0.00 0 E +ATOM 19322 O O . LEU E . 30 ? 30.028 -27.878 -45.220 -2.95 0 E +ATOM 19323 C CB . LEU E . 30 ? 28.217 -30.239 -44.608 0.00 0 E +ATOM 19324 C CG . LEU E . 30 ? 28.061 -30.153 -43.083 0.00 0 E +ATOM 19325 C CD1 . LEU E . 30 ? 26.723 -30.710 -42.628 0.00 0 E +ATOM 19326 C CD2 . LEU E . 30 ? 29.199 -30.863 -42.364 0.00 0 E +ATOM 19327 N N . HIS E . 31 ? 28.233 -26.785 -44.412 0.00 0 E +ATOM 19328 C CA . HIS E . 31 ? 28.970 -25.643 -43.882 0.00 0 E +ATOM 19329 C C . HIS E . 31 ? 29.380 -25.929 -42.461 0.00 0 E +ATOM 19330 O O . HIS E . 31 ? 28.987 -26.946 -41.879 -3.62 0 E +ATOM 19331 C CB . HIS E . 31 ? 28.072 -24.401 -43.937 0.00 0 E +ATOM 19332 C CG . HIS E . 31 ? 28.825 -23.089 -43.887 0.00 0 E +ATOM 19333 N ND1 . HIS E . 31 ? 29.145 -22.479 -42.729 0.00 0 E +ATOM 19334 C CD2 . HIS E . 31 ? 29.312 -22.277 -44.904 0.00 0 E +ATOM 19335 C CE1 . HIS E . 31 ? 29.810 -21.336 -42.990 0.00 0 E +ATOM 19336 N NE2 . HIS E . 31 ? 29.912 -21.214 -44.320 0.00 0 E +ATOM 19337 N N . SER E . 32 ? 30.177 -25.040 -41.878 -2.19 0 E +ATOM 19338 C CA . SER E . 32 ? 30.386 -25.037 -40.431 0.00 0 E +ATOM 19339 C C . SER E . 32 ? 29.048 -24.846 -39.696 0.00 0 E +ATOM 19340 O O . SER E . 32 ? 28.826 -25.448 -38.648 0.00 0 E +ATOM 19341 C CB . SER E . 32 ? 31.377 -23.944 -40.037 0.00 0 E +ATOM 19342 O OG . SER E . 32 ? 32.471 -23.895 -40.944 0.00 0 E +ATOM 19343 N N . ASN E . 33 ? 28.170 -24.013 -40.264 0.00 0 E +ATOM 19344 C CA . ASN E . 33 ? 26.779 -23.825 -39.815 0.00 0 E +ATOM 19345 C C . ASN E . 33 ? 26.045 -25.032 -39.256 0.00 0 E +ATOM 19346 O O . ASN E . 33 ? 25.204 -24.894 -38.367 -0.95 0 E +ATOM 19347 C CB . ASN E . 33 ? 25.921 -23.392 -40.998 0.00 0 E +ATOM 19348 C CG . ASN E . 33 ? 26.190 -21.990 -41.434 0.00 0 E +ATOM 19349 O OD1 . ASN E . 33 ? 27.124 -21.345 -40.959 -7.50 0 E +ATOM 19350 N ND2 . ASN E . 33 ? 25.376 -21.505 -42.358 -3.28 0 E +ATOM 19351 N N . GLY E . 34 ? 26.314 -26.201 -39.832 0.00 0 E +ATOM 19352 C CA . GLY E . 34 ? 25.429 -27.347 -39.681 0.00 0 E +ATOM 19353 C C . GLY E . 34 ? 24.377 -27.294 -40.771 0.00 0 E +ATOM 19354 O O . GLY E . 34 ? 23.591 -28.226 -40.942 0.00 0 E +ATOM 19355 N N . ASN E . 35 ? 24.360 -26.188 -41.512 0.00 0 E +ATOM 19356 C CA . ASN E . 35 ? 23.514 -26.055 -42.685 0.00 0 E +ATOM 19357 C C . ASN E . 35 ? 24.196 -26.642 -43.911 0.00 0 E +ATOM 19358 O O . ASN E . 35 ? 25.378 -26.389 -44.157 0.00 0 E +ATOM 19359 C CB . ASN E . 35 ? 23.180 -24.595 -42.937 0.00 0 E +ATOM 19360 C CG . ASN E . 35 ? 22.356 -23.987 -41.827 0.00 0 E +ATOM 19361 O OD1 . ASN E . 35 ? 21.205 -24.363 -41.611 -3.35 0 E +ATOM 19362 N ND2 . ASN E . 35 ? 22.939 -23.025 -41.123 -1.09 0 E +ATOM 19363 N N . THR E . 36 ? 23.449 -27.453 -44.652 0.00 0 E +ATOM 19364 C CA . THR E . 36 ? 23.886 -27.956 -45.942 0.00 0 E +ATOM 19365 C C . THR E . 36 ? 23.226 -27.097 -47.001 0.00 0 E +ATOM 19366 O O . THR E . 36 ? 22.003 -27.114 -47.148 0.00 0 E +ATOM 19367 C CB . THR E . 36 ? 23.485 -29.426 -46.139 0.00 0 E +ATOM 19368 O OG1 . THR E . 36 ? 24.096 -30.227 -45.119 0.00 0 E +ATOM 19369 C CG2 . THR E . 36 ? 23.924 -29.936 -47.508 0.00 0 E +ATOM 19370 N N . TYR E . 37 ? 24.035 -26.331 -47.723 0.00 0 E +ATOM 19371 C CA . TYR E . 37 ? 23.506 -25.385 -48.693 0.00 0 E +ATOM 19372 C C . TYR E . 37 ? 23.264 -26.053 -50.040 0.00 0 E +ATOM 19373 O O . TYR E . 37 ? 24.064 -25.931 -50.968 0.00 0 E +ATOM 19374 C CB . TYR E . 37 ? 24.397 -24.143 -48.808 0.00 0 E +ATOM 19375 C CG . TYR E . 37 ? 24.253 -23.191 -47.639 0.00 0 E +ATOM 19376 C CD1 . TYR E . 37 ? 23.221 -22.246 -47.610 0.00 0 E +ATOM 19377 C CD2 . TYR E . 37 ? 25.140 -23.237 -46.556 0.00 0 E +ATOM 19378 C CE1 . TYR E . 37 ? 23.073 -21.376 -46.542 0.00 0 E +ATOM 19379 C CE2 . TYR E . 37 ? 25.004 -22.367 -45.484 0.00 0 E +ATOM 19380 C CZ . TYR E . 37 ? 23.967 -21.441 -45.478 0.00 0 E +ATOM 19381 O OH . TYR E . 37 ? 23.816 -20.557 -44.425 -2.14 0 E +ATOM 19382 N N . LEU E . 38 ? 22.151 -26.780 -50.111 0.00 0 E +ATOM 19383 C CA . LEU E . 38 ? 21.657 -27.364 -51.337 0.00 0 E +ATOM 19384 C C . LEU E . 38 ? 20.206 -26.965 -51.470 0.00 0 E +ATOM 19385 O O . LEU E . 38 ? 19.468 -27.027 -50.486 0.00 0 E +ATOM 19386 C CB . LEU E . 38 ? 21.725 -28.884 -51.272 0.00 0 E +ATOM 19387 C CG . LEU E . 38 ? 20.913 -29.526 -52.402 0.00 0 E +ATOM 19388 C CD1 . LEU E . 38 ? 21.811 -30.008 -53.525 0.00 0 E +ATOM 19389 C CD2 . LEU E . 38 ? 20.026 -30.643 -51.888 0.00 0 E +ATOM 19390 N N . TYR E . 39 ? 19.796 -26.585 -52.684 0.00 0 E +ATOM 19391 C CA . TYR E . 39 ? 18.411 -26.221 -52.968 0.00 0 E +ATOM 19392 C C . TYR E . 39 ? 17.759 -27.172 -53.971 0.00 0 E +ATOM 19393 O O . TYR E . 39 ? 18.448 -27.950 -54.627 0.00 0 E +ATOM 19394 C CB . TYR E . 39 ? 18.324 -24.764 -53.441 0.00 0 E +ATOM 19395 C CG . TYR E . 39 ? 18.516 -23.732 -52.335 0.00 0 E +ATOM 19396 C CD1 . TYR E . 39 ? 17.510 -22.819 -52.011 0.00 0 E +ATOM 19397 C CD2 . TYR E . 39 ? 19.704 -23.670 -51.617 0.00 0 E +ATOM 19398 C CE1 . TYR E . 39 ? 17.691 -21.875 -51.001 0.00 0 E +ATOM 19399 C CE2 . TYR E . 39 ? 19.894 -22.733 -50.612 0.00 0 E +ATOM 19400 C CZ . TYR E . 39 ? 18.891 -21.839 -50.301 0.00 0 E +ATOM 19401 O OH . TYR E . 39 ? 19.124 -20.927 -49.290 0.00 0 E +ATOM 19402 N N . TRP E . 40 ? 16.431 -27.108 -54.071 0.00 0 E +ATOM 19403 C CA . TRP E . 40 ? 15.650 -27.931 -55.003 0.00 0 E +ATOM 19404 C C . TRP E . 40 ? 14.580 -27.111 -55.648 0.00 0 E +ATOM 19405 O O . TRP E . 40 ? 13.796 -26.442 -54.960 0.00 0 E +ATOM 19406 C CB . TRP E . 40 ? 14.980 -29.098 -54.290 0.00 0 E +ATOM 19407 C CG . TRP E . 40 ? 15.858 -30.309 -54.091 0.00 0 E +ATOM 19408 C CD1 . TRP E . 40 ? 16.531 -30.700 -52.927 0.00 0 E +ATOM 19409 C CD2 . TRP E . 40 ? 16.175 -31.343 -55.075 0.00 0 E +ATOM 19410 N NE1 . TRP E . 40 ? 17.223 -31.864 -53.127 0.00 0 E +ATOM 19411 C CE2 . TRP E . 40 ? 17.056 -32.306 -54.389 0.00 0 E +ATOM 19412 C CE3 . TRP E . 40 ? 15.847 -31.555 -56.414 0.00 0 E +ATOM 19413 C CZ2 . TRP E . 40 ? 17.565 -33.425 -55.036 0.00 0 E +ATOM 19414 C CZ3 . TRP E . 40 ? 16.369 -32.684 -57.057 0.00 0 E +ATOM 19415 C CH2 . TRP E . 40 ? 17.204 -33.595 -56.385 0.00 0 E +ATOM 19416 N N . PHE E . 41 ? 14.526 -27.171 -56.976 0.00 0 E +ATOM 19417 C CA . PHE E . 41 ? 13.562 -26.396 -57.746 0.00 0 E +ATOM 19418 C C . PHE E . 41 ? 12.802 -27.314 -58.683 0.00 0 E +ATOM 19419 O O . PHE E . 41 ? 13.368 -28.260 -59.226 0.00 0 E +ATOM 19420 C CB . PHE E . 41 ? 14.279 -25.328 -58.592 0.00 0 E +ATOM 19421 C CG . PHE E . 41 ? 15.142 -24.378 -57.802 0.00 0 E +ATOM 19422 C CD1 . PHE E . 41 ? 14.623 -23.180 -57.329 0.00 0 E +ATOM 19423 C CD2 . PHE E . 41 ? 16.489 -24.676 -57.553 0.00 0 E +ATOM 19424 C CE1 . PHE E . 41 ? 15.426 -22.303 -56.617 0.00 0 E +ATOM 19425 C CE2 . PHE E . 41 ? 17.296 -23.810 -56.837 0.00 0 E +ATOM 19426 C CZ . PHE E . 41 ? 16.762 -22.621 -56.369 0.00 0 E +ATOM 19427 N N . LEU E . 42 ? 11.526 -27.021 -58.882 0.00 0 E +ATOM 19428 C CA . LEU E . 42 ? 10.730 -27.687 -59.910 0.00 0 E +ATOM 19429 C C . LEU E . 42 ? 10.343 -26.690 -60.998 0.00 0 E +ATOM 19430 O O . LEU E . 42 ? 9.885 -25.583 -60.698 0.00 0 E +ATOM 19431 C CB . LEU E . 42 ? 9.466 -28.319 -59.301 0.00 0 E +ATOM 19432 C CG . LEU E . 42 ? 8.182 -28.431 -60.145 0.00 0 E +ATOM 19433 C CD1 . LEU E . 42 ? 8.243 -29.594 -61.125 0.00 0 E +ATOM 19434 C CD2 . LEU E . 42 ? 6.954 -28.552 -59.256 0.00 0 E +ATOM 19435 N N . GLN E . 43 ? 10.512 -27.089 -62.257 0.00 0 E +ATOM 19436 C CA . GLN E . 43 ? 10.023 -26.279 -63.363 0.00 0 E +ATOM 19437 C C . GLN E . 43 ? 8.933 -26.953 -64.184 0.00 0 E +ATOM 19438 O O . GLN E . 43 ? 9.214 -27.869 -64.953 0.00 0 E +ATOM 19439 C CB . GLN E . 43 ? 11.169 -25.848 -64.274 0.00 0 E +ATOM 19440 C CG . GLN E . 43 ? 10.703 -24.946 -65.407 0.00 0 E +ATOM 19441 C CD . GLN E . 43 ? 11.840 -24.310 -66.163 0.00 0 E +ATOM 19442 O OE1 . GLN E . 43 ? 12.942 -24.866 -66.248 -3.21 0 E +ATOM 19443 N NE2 . GLN E . 43 ? 11.584 -23.132 -66.721 -1.51 0 E +ATOM 19444 N N . ARG E . 44 ? 7.697 -26.486 -64.020 0.00 0 E +ATOM 19445 C CA . ARG E . 44 ? 6.579 -26.898 -64.882 0.00 0 E +ATOM 19446 C C . ARG E . 44 ? 6.811 -26.312 -66.275 0.00 0 E +ATOM 19447 O O . ARG E . 44 ? 7.411 -25.241 -66.389 0.00 0 E +ATOM 19448 C CB . ARG E . 44 ? 5.243 -26.402 -64.310 0.00 0 E +ATOM 19449 C CG . ARG E . 44 ? 4.725 -27.214 -63.128 0.00 0 E +ATOM 19450 C CD . ARG E . 44 ? 4.013 -26.338 -62.105 0.00 0 E +ATOM 19451 N NE . ARG E . 44 ? 3.810 -27.028 -60.830 0.00 0 E +ATOM 19452 C CZ . ARG E . 44 ? 3.951 -26.463 -59.629 0.00 0 E +ATOM 19453 N NH1 . ARG E . 44 ? 4.316 -25.194 -59.513 0.00 0 E +ATOM 19454 N NH2 . ARG E . 44 ? 3.745 -27.176 -58.529 0.00 0 E +ATOM 19455 N N . PRO E . 45 ? 6.356 -27.009 -67.341 0.00 0 E +ATOM 19456 C CA . PRO E . 45 ? 6.614 -26.521 -68.708 0.00 0 E +ATOM 19457 C C . PRO E . 45 ? 5.956 -25.170 -69.003 0.00 0 E +ATOM 19458 O O . PRO E . 45 ? 4.834 -24.906 -68.543 -1.21 0 E +ATOM 19459 C CB . PRO E . 45 ? 6.014 -27.617 -69.600 0.00 0 E +ATOM 19460 C CG . PRO E . 45 ? 5.955 -28.829 -68.735 0.00 0 E +ATOM 19461 C CD . PRO E . 45 ? 5.664 -28.310 -67.355 0.00 0 E +ATOM 19462 N N . GLY E . 46 ? 6.671 -24.329 -69.757 -1.51 0 E +ATOM 19463 C CA . GLY E . 46 ? 6.206 -22.985 -70.119 0.00 0 E +ATOM 19464 C C . GLY E . 46 ? 6.019 -22.078 -68.914 0.00 0 E +ATOM 19465 O O . GLY E . 46 ? 5.172 -21.179 -68.924 -5.09 0 E +ATOM 19466 N N . GLN E . 47 ? 6.811 -22.332 -67.874 0.00 0 E +ATOM 19467 C CA . GLN E . 47 ? 6.731 -21.617 -66.607 0.00 0 E +ATOM 19468 C C . GLN E . 47 ? 8.122 -21.512 -66.015 0.00 0 E +ATOM 19469 O O . GLN E . 47 ? 9.007 -22.312 -66.337 -1.07 0 E +ATOM 19470 C CB . GLN E . 47 ? 5.805 -22.343 -65.622 0.00 0 E +ATOM 19471 C CG . GLN E . 47 ? 4.317 -22.188 -65.917 0.00 0 E +ATOM 19472 C CD . GLN E . 47 ? 3.433 -22.494 -64.721 0.00 0 E +ATOM 19473 O OE1 . GLN E . 47 ? 3.907 -22.945 -63.672 0.00 0 E +ATOM 19474 N NE2 . GLN E . 47 ? 2.133 -22.240 -64.871 -1.26 0 E +ATOM 19475 N N . SER E . 48 ? 8.315 -20.518 -65.154 0.00 0 E +ATOM 19476 C CA . SER E . 48 ? 9.606 -20.310 -64.505 0.00 0 E +ATOM 19477 C C . SER E . 48 ? 9.765 -21.314 -63.368 0.00 0 E +ATOM 19478 O O . SER E . 48 ? 8.763 -21.819 -62.857 0.00 0 E +ATOM 19479 C CB . SER E . 48 ? 9.697 -18.886 -63.974 0.00 0 E +ATOM 19480 O OG . SER E . 48 ? 8.542 -18.584 -63.227 -3.35 0 E +ATOM 19481 N N . PRO E . 49 ? 11.017 -21.616 -62.968 0.00 0 E +ATOM 19482 C CA . PRO E . 49 ? 11.215 -22.525 -61.846 0.00 0 E +ATOM 19483 C C . PRO E . 49 ? 10.568 -21.990 -60.576 0.00 0 E +ATOM 19484 O O . PRO E . 49 ? 10.525 -20.770 -60.363 0.00 0 E +ATOM 19485 C CB . PRO E . 49 ? 12.737 -22.543 -61.671 0.00 0 E +ATOM 19486 C CG . PRO E . 49 ? 13.298 -22.096 -62.976 0.00 0 E +ATOM 19487 C CD . PRO E . 49 ? 12.297 -21.128 -63.516 0.00 0 E +ATOM 19488 N N . ARG E . 50 ? 10.055 -22.902 -59.752 0.00 0 E +ATOM 19489 C CA . ARG E . 50 ? 9.583 -22.565 -58.408 0.00 0 E +ATOM 19490 C C . ARG E . 50 ? 10.419 -23.278 -57.348 0.00 0 E +ATOM 19491 O O . ARG E . 50 ? 10.796 -24.439 -57.524 0.00 0 E +ATOM 19492 C CB . ARG E . 50 ? 8.096 -22.894 -58.250 0.00 0 E +ATOM 19493 C CG . ARG E . 50 ? 7.181 -21.755 -58.675 0.00 0 E +ATOM 19494 C CD . ARG E . 50 ? 5.733 -22.194 -58.831 0.00 0 E +ATOM 19495 N NE . ARG E . 50 ? 4.908 -21.122 -59.392 0.00 0 E +ATOM 19496 C CZ . ARG E . 50 ? 3.777 -21.300 -60.077 0.00 0 E +ATOM 19497 N NH1 . ARG E . 50 ? 3.306 -22.520 -60.310 -1.93 0 E +ATOM 19498 N NH2 . ARG E . 50 ? 3.112 -20.248 -60.543 0.00 0 E +ATOM 19499 N N . LEU E . 51 ? 10.719 -22.570 -56.260 -2.19 0 E +ATOM 19500 C CA . LEU E . 51 ? 11.457 -23.148 -55.128 0.00 0 E +ATOM 19501 C C . LEU E . 51 ? 10.663 -24.272 -54.446 0.00 0 E +ATOM 19502 O O . LEU E . 51 ? 9.429 -24.262 -54.439 -1.48 0 E +ATOM 19503 C CB . LEU E . 51 ? 11.835 -22.060 -54.128 0.00 0 E +ATOM 19504 C CG . LEU E . 51 ? 12.633 -22.426 -52.874 0.00 0 E +ATOM 19505 C CD1 . LEU E . 51 ? 14.106 -22.689 -53.162 0.00 0 E +ATOM 19506 C CD2 . LEU E . 51 ? 12.497 -21.311 -51.847 0.00 0 E +ATOM 19507 N N . LEU E . 52 ? 11.385 -25.251 -53.906 0.00 0 E +ATOM 19508 C CA . LEU E . 52 ? 10.774 -26.404 -53.254 0.00 0 E +ATOM 19509 C C . LEU E . 52 ? 11.401 -26.623 -51.891 0.00 0 E +ATOM 19510 O O . LEU E . 52 ? 10.703 -26.717 -50.877 0.00 0 E +ATOM 19511 C CB . LEU E . 52 ? 10.961 -27.681 -54.085 0.00 0 E +ATOM 19512 C CG . LEU E . 52 ? 10.121 -27.967 -55.333 0.00 0 E +ATOM 19513 C CD1 . LEU E . 52 ? 10.687 -29.169 -56.077 0.00 0 E +ATOM 19514 C CD2 . LEU E . 52 ? 8.662 -28.214 -54.980 0.00 0 E +ATOM 19515 N N . ILE E . 53 ? 12.726 -26.716 -51.878 0.00 0 E +ATOM 19516 C CA . ILE E . 53 ? 13.452 -27.119 -50.695 0.00 0 E +ATOM 19517 C C . ILE E . 53 ? 14.632 -26.190 -50.501 0.00 0 E +ATOM 19518 O O . ILE E . 53 ? 15.428 -26.003 -51.417 0.00 0 E +ATOM 19519 C CB . ILE E . 53 ? 13.881 -28.591 -50.812 0.00 0 E +ATOM 19520 C CG1 . ILE E . 53 ? 12.652 -29.482 -50.587 0.00 0 E +ATOM 19521 C CG2 . ILE E . 53 ? 15.010 -28.923 -49.836 0.00 0 E +ATOM 19522 C CD1 . ILE E . 53 ? 12.749 -30.853 -51.215 0.00 0 E +ATOM 19523 N N . PHE E . 54 ? 14.752 -25.601 -49.314 0.00 0 E +ATOM 19524 C CA . PHE E . 54 ? 15.659 -24.478 -49.193 0.00 0 E +ATOM 19525 C C . PHE E . 54 ? 16.940 -24.614 -48.381 0.00 0 E +ATOM 19526 O O . PHE E . 54 ? 17.821 -23.771 -48.515 0.00 0 E +ATOM 19527 C CB . PHE E . 54 ? 14.914 -23.175 -48.901 0.00 0 E +ATOM 19528 C CG . PHE E . 54 ? 14.362 -23.071 -47.523 0.00 0 E +ATOM 19529 C CD1 . PHE E . 54 ? 13.072 -23.481 -47.254 0.00 0 E +ATOM 19530 C CD2 . PHE E . 54 ? 15.106 -22.496 -46.507 0.00 0 E +ATOM 19531 C CE1 . PHE E . 54 ? 12.543 -23.347 -45.984 0.00 0 E +ATOM 19532 C CE2 . PHE E . 54 ? 14.583 -22.362 -45.239 0.00 0 E +ATOM 19533 C CZ . PHE E . 54 ? 13.303 -22.788 -44.975 0.00 0 E +ATOM 19534 N N . ARG E . 55 ? 17.074 -25.643 -47.556 0.00 0 E +ATOM 19535 C CA . ARG E . 55 ? 18.425 -26.019 -47.087 0.00 0 E +ATOM 19536 C C . ARG E . 55 ? 18.489 -27.515 -46.824 0.00 0 E +ATOM 19537 O O . ARG E . 55 ? 18.172 -27.990 -45.725 -0.40 0 E +ATOM 19538 C CB . ARG E . 55 ? 18.890 -25.196 -45.880 0.00 0 E +ATOM 19539 C CG . ARG E . 55 ? 19.652 -23.928 -46.236 0.00 0 E +ATOM 19540 C CD . ARG E . 55 ? 19.654 -22.930 -45.082 0.00 0 E +ATOM 19541 N NE . ARG E . 55 ? 18.304 -22.475 -44.720 0.00 0 E +ATOM 19542 C CZ . ARG E . 55 ? 17.970 -21.981 -43.531 0.00 0 E +ATOM 19543 N NH1 . ARG E . 55 ? 18.871 -21.873 -42.569 0.00 0 E +ATOM 19544 N NH2 . ARG E . 55 ? 16.733 -21.607 -43.292 0.00 0 E +ATOM 19545 N N . MET E . 56 ? 18.877 -28.244 -47.870 0.00 0 E +ATOM 19546 C CA . MET E . 56 ? 18.783 -29.703 -47.927 0.00 0 E +ATOM 19547 C C . MET E . 56 ? 17.395 -30.308 -47.629 0.00 0 E +ATOM 19548 O O . MET E . 56 ? 16.948 -31.213 -48.349 0.00 0 E +ATOM 19549 C CB . MET E . 56 ? 19.847 -30.360 -47.049 0.00 0 E +ATOM 19550 C CG . MET E . 56 ? 20.418 -31.626 -47.658 0.00 0 E +ATOM 19551 S SD . MET E . 56 ? 20.723 -32.937 -46.465 0.00 0 E +ATOM 19552 C CE . MET E . 56 ? 21.986 -32.247 -45.406 0.00 0 E +ATOM 19553 N N . SER E . 57 ? 16.718 -29.809 -46.592 0.00 0 E +ATOM 19554 C CA . SER E . 57 ? 15.542 -30.486 -46.036 0.00 0 E +ATOM 19555 C C . SER E . 57 ? 14.281 -29.630 -45.890 0.00 0 E +ATOM 19556 O O . SER E . 57 ? 13.184 -30.163 -45.700 0.00 0 E +ATOM 19557 C CB . SER E . 57 ? 15.895 -31.070 -44.669 0.00 0 E +ATOM 19558 O OG . SER E . 57 ? 16.213 -30.032 -43.758 0.00 0 E +ATOM 19559 N N . ASN E . 58 ? 14.434 -28.315 -45.982 0.00 0 E +ATOM 19560 C CA . ASN E . 58 ? 13.376 -27.393 -45.579 0.00 0 E +ATOM 19561 C C . ASN E . 58 ? 12.419 -26.992 -46.715 0.00 0 E +ATOM 19562 O O . ASN E . 58 ? 12.861 -26.691 -47.817 0.00 0 E +ATOM 19563 C CB . ASN E . 58 ? 14.016 -26.171 -44.916 0.00 0 E +ATOM 19564 C CG . ASN E . 58 ? 14.740 -26.519 -43.625 0.00 0 E +ATOM 19565 O OD1 . ASN E . 58 ? 14.110 -26.833 -42.618 -3.62 0 E +ATOM 19566 N ND2 . ASN E . 58 ? 16.065 -26.459 -43.645 -1.51 0 E +ATOM 19567 N N . LEU E . 59 ? 11.115 -26.984 -46.445 0.00 0 E +ATOM 19568 C CA . LEU E . 59 ? 10.104 -26.738 -47.492 0.00 0 E +ATOM 19569 C C . LEU E . 59 ? 9.727 -25.267 -47.690 0.00 0 E +ATOM 19570 O O . LEU E . 59 ? 9.635 -24.507 -46.737 0.00 0 E +ATOM 19571 C CB . LEU E . 59 ? 8.827 -27.532 -47.200 0.00 0 E +ATOM 19572 C CG . LEU E . 59 ? 8.793 -29.057 -47.343 0.00 0 E +ATOM 19573 C CD1 . LEU E . 59 ? 9.564 -29.761 -46.227 0.00 0 E +ATOM 19574 C CD2 . LEU E . 59 ? 7.340 -29.520 -47.376 0.00 0 E +ATOM 19575 N N . ALA E . 60 ? 9.484 -24.875 -48.934 0.00 0 E +ATOM 19576 C CA . ALA E . 60 ? 9.089 -23.498 -49.238 0.00 0 E +ATOM 19577 C C . ALA E . 60 ? 7.615 -23.352 -48.962 0.00 0 E +ATOM 19578 O O . ALA E . 60 ? 6.898 -24.340 -48.962 -1.07 0 E +ATOM 19579 C CB . ALA E . 60 ? 9.394 -23.151 -50.688 0.00 0 E +ATOM 19580 N N . SER E . 61 ? 7.159 -22.128 -48.718 0.00 0 E +ATOM 19581 C CA . SER E . 61 ? 5.742 -21.906 -48.435 0.00 0 E +ATOM 19582 C C . SER E . 61 ? 4.914 -22.317 -49.638 0.00 0 E +ATOM 19583 O O . SER E . 61 ? 5.315 -22.092 -50.779 0.00 0 E +ATOM 19584 C CB . SER E . 61 ? 5.460 -20.453 -48.056 0.00 0 E +ATOM 19585 O OG . SER E . 61 ? 6.269 -19.573 -48.803 -6.83 0 E +ATOM 19586 N N . GLY E . 62 ? 3.781 -22.960 -49.376 0.00 0 E +ATOM 19587 C CA . GLY E . 62 ? 2.894 -23.413 -50.443 0.00 0 E +ATOM 19588 C C . GLY E . 62 ? 3.258 -24.768 -51.014 0.00 0 E +ATOM 19589 O O . GLY E . 62 ? 2.449 -25.379 -51.701 0.00 0 E +ATOM 19590 N N . VAL E . 63 ? 4.473 -25.235 -50.733 0.00 0 E +ATOM 19591 C CA . VAL E . 63 ? 4.926 -26.560 -51.165 0.00 0 E +ATOM 19592 C C . VAL E . 63 ? 4.367 -27.640 -50.224 0.00 0 E +ATOM 19593 O O . VAL E . 63 ? 4.771 -27.735 -49.057 -5.76 0 E +ATOM 19594 C CB . VAL E . 63 ? 6.471 -26.643 -51.243 0.00 0 E +ATOM 19595 C CG1 . VAL E . 63 ? 6.926 -28.054 -51.584 0.00 0 E +ATOM 19596 C CG2 . VAL E . 63 ? 7.020 -25.647 -52.257 0.00 0 E +ATOM 19597 N N . PRO E . 64 ? 3.436 -28.462 -50.736 0.00 0 E +ATOM 19598 C CA . PRO E . 64 ? 2.705 -29.427 -49.914 0.00 0 E +ATOM 19599 C C . PRO E . 64 ? 3.617 -30.482 -49.301 0.00 0 E +ATOM 19600 O O . PRO E . 64 ? 4.630 -30.834 -49.899 0.00 0 E +ATOM 19601 C CB . PRO E . 64 ? 1.732 -30.078 -50.913 0.00 0 E +ATOM 19602 C CG . PRO E . 64 ? 1.685 -29.155 -52.091 0.00 0 E +ATOM 19603 C CD . PRO E . 64 ? 3.055 -28.556 -52.157 0.00 0 E +ATOM 19604 N N . ASP E . 65 ? 3.226 -30.985 -48.128 0.00 0 E +ATOM 19605 C CA . ASP E . 65 ? 4.000 -31.952 -47.324 0.00 0 E +ATOM 19606 C C . ASP E . 65 ? 4.428 -33.239 -48.028 0.00 0 E +ATOM 19607 O O . ASP E . 65 ? 5.166 -34.044 -47.447 -4.43 0 E +ATOM 19608 C CB . ASP E . 65 ? 3.225 -32.320 -46.055 0.00 0 E +ATOM 19609 C CG . ASP E . 65 ? 3.532 -31.394 -44.895 0.00 0 E +ATOM 19610 O OD1 . ASP E . 65 ? 4.711 -31.002 -44.730 -2.28 0 E +ATOM 19611 O OD2 . ASP E . 65 ? 2.593 -31.063 -44.138 -0.95 0 E +ATOM 19612 N N . ARG E . 66 ? 3.964 -33.428 -49.263 0.00 0 E +ATOM 19613 C CA . ARG E . 66 ? 4.303 -34.598 -50.071 0.00 0 E +ATOM 19614 C C . ARG E . 66 ? 5.774 -34.596 -50.487 0.00 0 E +ATOM 19615 O O . ARG E . 66 ? 6.343 -35.650 -50.801 0.00 0 E +ATOM 19616 C CB . ARG E . 66 ? 3.414 -34.663 -51.312 0.00 0 E +ATOM 19617 C CG . ARG E . 66 ? 1.922 -34.740 -51.015 0.00 0 E +ATOM 19618 C CD . ARG E . 66 ? 1.096 -35.056 -52.255 0.00 0 E +ATOM 19619 N NE . ARG E . 66 ? 1.033 -33.923 -53.177 -4.37 0 E +ATOM 19620 C CZ . ARG E . 66 ? 1.743 -33.817 -54.299 0.00 0 E +ATOM 19621 N NH1 . ARG E . 66 ? 2.580 -34.783 -54.663 0.00 0 E +ATOM 19622 N NH2 . ARG E . 66 ? 1.609 -32.741 -55.063 -1.09 0 E +ATOM 19623 N N . PHE E . 67 ? 6.376 -33.406 -50.485 0.00 0 E +ATOM 19624 C CA . PHE E . 67 ? 7.776 -33.218 -50.860 0.00 0 E +ATOM 19625 C C . PHE E . 67 ? 8.650 -33.222 -49.618 0.00 0 E +ATOM 19626 O O . PHE E . 67 ? 8.457 -32.409 -48.712 -1.07 0 E +ATOM 19627 C CB . PHE E . 67 ? 7.955 -31.906 -51.635 0.00 0 E +ATOM 19628 C CG . PHE E . 67 ? 7.175 -31.848 -52.927 0.00 0 E +ATOM 19629 C CD1 . PHE E . 67 ? 7.790 -32.145 -54.141 0.00 0 E +ATOM 19630 C CD2 . PHE E . 67 ? 5.822 -31.499 -52.933 0.00 0 E +ATOM 19631 C CE1 . PHE E . 67 ? 7.074 -32.096 -55.331 0.00 0 E +ATOM 19632 C CE2 . PHE E . 67 ? 5.104 -31.451 -54.120 0.00 0 E +ATOM 19633 C CZ . PHE E . 67 ? 5.731 -31.749 -55.320 0.00 0 E +ATOM 19634 N N . SER E . 68 ? 9.600 -34.149 -49.568 0.00 0 E +ATOM 19635 C CA . SER E . 68 ? 10.572 -34.191 -48.477 0.00 0 E +ATOM 19636 C C . SER E . 68 ? 12.013 -34.141 -49.020 0.00 0 E +ATOM 19637 O O . SER E . 68 ? 12.262 -34.529 -50.160 0.00 0 E +ATOM 19638 C CB . SER E . 68 ? 10.338 -35.426 -47.594 0.00 0 E +ATOM 19639 O OG . SER E . 68 ? 10.703 -36.627 -48.255 -1.62 0 E +ATOM 19640 N N . GLY E . 69 ? 12.949 -33.659 -48.204 0.00 0 E +ATOM 19641 C CA . GLY E . 69 ? 14.341 -33.532 -48.620 0.00 0 E +ATOM 19642 C C . GLY E . 69 ? 15.344 -33.995 -47.585 0.00 0 E +ATOM 19643 O O . GLY E . 69 ? 15.184 -33.743 -46.398 -0.54 0 E +ATOM 19644 N N . SER E . 70 ? 16.394 -34.665 -48.045 0.00 0 E +ATOM 19645 C CA . SER E . 70 ? 17.395 -35.249 -47.164 0.00 0 E +ATOM 19646 C C . SER E . 70 ? 18.657 -35.567 -47.946 0.00 0 E +ATOM 19647 O O . SER E . 70 ? 18.656 -35.521 -49.180 0.00 0 E +ATOM 19648 C CB . SER E . 70 ? 16.858 -36.538 -46.550 0.00 0 E +ATOM 19649 O OG . SER E . 70 ? 16.478 -37.440 -47.575 -3.21 0 E +ATOM 19650 N N . GLY E . 71 ? 19.723 -35.906 -47.223 -1.09 0 E +ATOM 19651 C CA . GLY E . 71 ? 20.995 -36.283 -47.830 0.00 0 E +ATOM 19652 C C . GLY E . 71 ? 22.192 -36.151 -46.904 0.00 0 E +ATOM 19653 O O . GLY E . 71 ? 22.088 -35.616 -45.797 0.00 0 E +ATOM 19654 N N . SER E . 72 ? 23.341 -36.637 -47.367 -2.19 0 E +ATOM 19655 C CA . SER E . 72 ? 24.588 -36.548 -46.613 0.00 0 E +ATOM 19656 C C . SER E . 72 ? 25.219 -35.181 -46.835 0.00 0 E +ATOM 19657 O O . SER E . 72 ? 24.528 -34.171 -46.975 0.00 0 E +ATOM 19658 C CB . SER E . 72 ? 25.577 -37.626 -47.069 0.00 0 E +ATOM 19659 O OG . SER E . 72 ? 24.995 -38.529 -47.992 0.00 0 E +ATOM 19660 N N . GLY E . 73 ? 26.545 -35.165 -46.868 0.00 0 E +ATOM 19661 C CA . GLY E . 73 ? 27.295 -33.973 -47.217 0.00 0 E +ATOM 19662 C C . GLY E . 73 ? 27.393 -33.834 -48.719 0.00 0 E +ATOM 19663 O O . GLY E . 73 ? 27.626 -32.737 -49.225 0.00 0 E +ATOM 19664 N N . THR E . 74 ? 27.199 -34.948 -49.426 0.00 0 E +ATOM 19665 C CA . THR E . 74 ? 27.434 -35.013 -50.869 0.00 0 E +ATOM 19666 C C . THR E . 74 ? 26.388 -35.800 -51.654 0.00 0 E +ATOM 19667 O O . THR E . 74 ? 26.440 -35.830 -52.884 -1.07 0 E +ATOM 19668 C CB . THR E . 74 ? 28.842 -35.562 -51.216 0.00 0 E +ATOM 19669 O OG1 . THR E . 74 ? 29.217 -36.604 -50.303 0.00 0 E +ATOM 19670 C CG2 . THR E . 74 ? 29.885 -34.467 -51.158 0.00 0 E +ATOM 19671 N N . ALA E . 75 ? 25.448 -36.439 -50.965 0.00 0 E +ATOM 19672 C CA . ALA E . 75 ? 24.418 -37.210 -51.658 0.00 0 E +ATOM 19673 C C . ALA E . 75 ? 23.015 -36.841 -51.186 0.00 0 E +ATOM 19674 O O . ALA E . 75 ? 22.628 -37.129 -50.056 -4.29 0 E +ATOM 19675 C CB . ALA E . 75 ? 24.668 -38.700 -51.506 0.00 0 E +ATOM 19676 N N . PHE E . 76 ? 22.249 -36.215 -52.070 0.00 0 E +ATOM 19677 C CA . PHE E . 76 ? 20.963 -35.659 -51.690 0.00 0 E +ATOM 19678 C C . PHE E . 76 ? 19.873 -36.253 -52.527 0.00 0 E +ATOM 19679 O O . PHE E . 76 ? 19.987 -36.312 -53.749 0.00 0 E +ATOM 19680 C CB . PHE E . 76 ? 20.967 -34.150 -51.889 0.00 0 E +ATOM 19681 C CG . PHE E . 76 ? 22.303 -33.531 -51.676 0.00 0 E +ATOM 19682 C CD1 . PHE E . 76 ? 22.772 -33.300 -50.393 0.00 0 E +ATOM 19683 C CD2 . PHE E . 76 ? 23.111 -33.218 -52.754 0.00 0 E +ATOM 19684 C CE1 . PHE E . 76 ? 24.023 -32.745 -50.187 0.00 0 E +ATOM 19685 C CE2 . PHE E . 76 ? 24.362 -32.660 -52.558 0.00 0 E +ATOM 19686 C CZ . PHE E . 76 ? 24.822 -32.424 -51.270 0.00 0 E +ATOM 19687 N N . THR E . 77 ? 18.812 -36.695 -51.873 0.00 0 E +ATOM 19688 C CA . THR E . 77 ? 17.651 -37.161 -52.606 0.00 0 E +ATOM 19689 C C . THR E . 77 ? 16.417 -36.365 -52.182 0.00 0 E +ATOM 19690 O O . THR E . 77 ? 16.274 -35.997 -51.012 0.00 0 E +ATOM 19691 C CB . THR E . 77 ? 17.420 -38.693 -52.474 0.00 0 E +ATOM 19692 O OG1 . THR E . 77 ? 16.930 -39.003 -51.167 0.00 0 E +ATOM 19693 C CG2 . THR E . 77 ? 18.715 -39.507 -52.757 0.00 0 E +ATOM 19694 N N . LEU E . 78 ? 15.560 -36.073 -53.156 0.00 0 E +ATOM 19695 C CA . LEU E . 78 ? 14.244 -35.499 -52.916 0.00 0 E +ATOM 19696 C C . LEU E . 78 ? 13.202 -36.579 -53.183 0.00 0 E +ATOM 19697 O O . LEU E . 78 ? 13.193 -37.204 -54.248 0.00 0 E +ATOM 19698 C CB . LEU E . 78 ? 14.017 -34.274 -53.817 0.00 0 E +ATOM 19699 C CG . LEU E . 78 ? 12.646 -33.992 -54.455 0.00 0 E +ATOM 19700 C CD1 . LEU E . 78 ? 11.692 -33.307 -53.491 0.00 0 E +ATOM 19701 C CD2 . LEU E . 78 ? 12.794 -33.150 -55.710 0.00 0 E +ATOM 19702 N N . ARG E . 79 ? 12.337 -36.812 -52.201 0.00 0 E +ATOM 19703 C CA . ARG E . 79 ? 11.236 -37.758 -52.357 0.00 0 E +ATOM 19704 C C . ARG E . 79 ? 9.934 -36.997 -52.507 0.00 0 E +ATOM 19705 O O . ARG E . 79 ? 9.766 -35.918 -51.944 0.00 0 E +ATOM 19706 C CB . ARG E . 79 ? 11.162 -38.722 -51.170 0.00 0 E +ATOM 19707 C CG . ARG E . 79 ? 12.442 -39.508 -50.950 0.00 0 E +ATOM 19708 C CD . ARG E . 79 ? 12.845 -39.483 -49.482 0.00 0 E +ATOM 19709 N NE . ARG E . 79 ? 14.298 -39.570 -49.284 0.00 0 E +ATOM 19710 C CZ . ARG E . 79 ? 15.001 -40.705 -49.263 0.00 0 E +ATOM 19711 N NH1 . ARG E . 79 ? 14.404 -41.880 -49.447 0.00 0 E +ATOM 19712 N NH2 . ARG E . 79 ? 16.313 -40.668 -49.064 0.00 0 E +ATOM 19713 N N . ILE E . 80 ? 9.035 -37.564 -53.299 0.00 0 E +ATOM 19714 C CA . ILE E . 80 ? 7.679 -37.060 -53.468 0.00 0 E +ATOM 19715 C C . ILE E . 80 ? 6.776 -38.226 -53.093 0.00 0 E +ATOM 19716 O O . ILE E . 80 ? 7.041 -39.360 -53.496 0.00 0 E +ATOM 19717 C CB . ILE E . 80 ? 7.424 -36.612 -54.925 0.00 0 E +ATOM 19718 C CG1 . ILE E . 80 ? 8.521 -35.643 -55.380 0.00 0 E +ATOM 19719 C CG2 . ILE E . 80 ? 6.052 -35.960 -55.069 0.00 0 E +ATOM 19720 C CD1 . ILE E . 80 ? 8.623 -35.459 -56.876 0.00 0 E +ATOM 19721 N N . SER E . 81 ? 5.725 -37.960 -52.319 0.00 0 E +ATOM 19722 C CA . SER E . 81 ? 4.890 -39.039 -51.758 0.00 0 E +ATOM 19723 C C . SER E . 81 ? 3.826 -39.615 -52.699 0.00 0 E +ATOM 19724 O O . SER E . 81 ? 3.723 -40.836 -52.845 -1.21 0 E +ATOM 19725 C CB . SER E . 81 ? 4.248 -38.599 -50.438 0.00 0 E +ATOM 19726 O OG . SER E . 81 ? 5.151 -38.768 -49.361 -5.09 0 E +ATOM 19727 N N . ARG E . 82 ? 3.030 -38.746 -53.317 0.00 0 E +ATOM 19728 C CA . ARG E . 82 ? 1.902 -39.196 -54.138 0.00 0 E +ATOM 19729 C C . ARG E . 82 ? 1.830 -38.403 -55.436 0.00 0 E +ATOM 19730 O O . ARG E . 82 ? 1.028 -37.473 -55.572 -1.07 0 E +ATOM 19731 C CB . ARG E . 82 ? 0.579 -39.118 -53.354 0.00 0 E +ATOM 19732 C CG . ARG E . 82 ? 0.562 -39.967 -52.089 0.00 0 E +ATOM 19733 C CD . ARG E . 82 ? -0.612 -39.655 -51.175 0.00 0 E +ATOM 19734 N NE . ARG E . 82 ? -0.265 -39.887 -49.771 -4.37 0 E +ATOM 19735 C CZ . ARG E . 82 ? -1.077 -40.429 -48.865 0.00 0 E +ATOM 19736 N NH1 . ARG E . 82 ? -2.299 -40.825 -49.204 0.00 0 E +ATOM 19737 N NH2 . ARG E . 82 ? -0.661 -40.590 -47.614 0.00 0 E +ATOM 19738 N N . VAL E . 83 ? 2.677 -38.800 -56.385 0.00 0 E +ATOM 19739 C CA . VAL E . 83 ? 2.912 -38.056 -57.623 0.00 0 E +ATOM 19740 C C . VAL E . 83 ? 1.618 -37.742 -58.371 0.00 0 E +ATOM 19741 O O . VAL E . 83 ? 0.858 -38.645 -58.729 -1.07 0 E +ATOM 19742 C CB . VAL E . 83 ? 3.936 -38.787 -58.530 0.00 0 E +ATOM 19743 C CG1 . VAL E . 83 ? 3.962 -38.206 -59.940 0.00 0 E +ATOM 19744 C CG2 . VAL E . 83 ? 5.325 -38.727 -57.914 0.00 0 E +ATOM 19745 N N . GLU E . 84 ? 1.371 -36.454 -58.579 0.00 0 E +ATOM 19746 C CA . GLU E . 84 ? 0.196 -36.006 -59.317 0.00 0 E +ATOM 19747 C C . GLU E . 84 ? 0.607 -35.422 -60.655 0.00 0 E +ATOM 19748 O O . GLU E . 84 ? 1.797 -35.227 -60.918 0.00 0 E +ATOM 19749 C CB . GLU E . 84 ? -0.572 -34.948 -58.525 0.00 0 E +ATOM 19750 C CG . GLU E . 84 ? -1.212 -35.467 -57.256 0.00 0 E +ATOM 19751 C CD . GLU E . 84 ? -1.190 -34.439 -56.146 0.00 0 E +ATOM 19752 O OE1 . GLU E . 84 ? -1.172 -34.841 -54.963 -4.29 0 E +ATOM 19753 O OE2 . GLU E . 84 ? -1.177 -33.229 -56.456 0.00 0 E +ATOM 19754 N N . ALA E . 85 ? -0.391 -35.133 -61.489 -0.84 0 E +ATOM 19755 C CA . ALA E . 85 ? -0.180 -34.466 -62.766 0.00 0 E +ATOM 19756 C C . ALA E . 85 ? 0.454 -33.085 -62.569 0.00 0 E +ATOM 19757 O O . ALA E . 85 ? 1.156 -32.584 -63.451 -4.69 0 E +ATOM 19758 C CB . ALA E . 85 ? -1.498 -34.353 -63.522 0.00 0 E +ATOM 19759 N N . ALA E . 86 ? 0.206 -32.489 -61.402 -1.09 0 E +ATOM 19760 C CA . ALA E . 86 ? 0.717 -31.165 -61.068 0.00 0 E +ATOM 19761 C C . ALA E . 86 ? 2.216 -31.191 -60.796 0.00 0 E +ATOM 19762 O O . ALA E . 86 ? 2.899 -30.175 -60.955 -1.07 0 E +ATOM 19763 C CB . ALA E . 86 ? -0.030 -30.605 -59.870 0.00 0 E +ATOM 19764 N N . ASP E . 87 ? 2.723 -32.357 -60.405 0.00 0 E +ATOM 19765 C CA . ASP E . 87 ? 4.143 -32.528 -60.099 0.00 0 E +ATOM 19766 C C . ASP E . 87 ? 4.985 -32.948 -61.301 0.00 0 E +ATOM 19767 O O . ASP E . 87 ? 6.180 -33.210 -61.153 0.00 0 E +ATOM 19768 C CB . ASP E . 87 ? 4.318 -33.550 -58.981 0.00 0 E +ATOM 19769 C CG . ASP E . 87 ? 3.304 -33.378 -57.880 0.00 0 E +ATOM 19770 O OD1 . ASP E . 87 ? 3.163 -32.242 -57.370 -2.14 0 E +ATOM 19771 O OD2 . ASP E . 87 ? 2.648 -34.383 -57.530 0.00 0 E +ATOM 19772 N N . VAL E . 88 ? 4.364 -33.019 -62.479 0.00 0 E +ATOM 19773 C CA . VAL E . 88 ? 5.084 -33.288 -63.728 0.00 0 E +ATOM 19774 C C . VAL E . 88 ? 5.941 -32.073 -64.076 0.00 0 E +ATOM 19775 O O . VAL E . 88 ? 5.445 -30.943 -64.068 -2.14 0 E +ATOM 19776 C CB . VAL E . 88 ? 4.118 -33.599 -64.895 0.00 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 19778 C CG2 . VAL E . 88 ? 3.232 -34.785 -64.555 0.00 0 E +ATOM 19779 N N . GLY E . 89 ? 7.226 -32.313 -64.349 0.00 0 E +ATOM 19780 C CA . GLY E . 89 ? 8.150 -31.262 -64.779 0.00 0 E +ATOM 19781 C C . GLY E . 89 ? 9.621 -31.635 -64.674 0.00 0 E +ATOM 19782 O O . GLY E . 89 ? 9.969 -32.818 -64.612 0.00 0 E +ATOM 19783 N N . ILE E . 90 ? 10.488 -30.622 -64.666 0.00 0 E +ATOM 19784 C CA . ILE E . 90 ? 11.927 -30.835 -64.504 0.00 0 E +ATOM 19785 C C . ILE E . 90 ? 12.354 -30.421 -63.088 0.00 0 E +ATOM 19786 O O . ILE E . 90 ? 12.007 -29.336 -62.616 0.00 0 E +ATOM 19787 C CB . ILE E . 90 ? 12.768 -30.088 -65.573 0.00 0 E +ATOM 19788 C CG1 . ILE E . 90 ? 12.165 -30.250 -66.979 0.00 0 E +ATOM 19789 C CG2 . ILE E . 90 ? 14.213 -30.579 -65.558 0.00 0 E +ATOM 19790 C CD1 . ILE E . 90 ? 12.804 -29.380 -68.047 0.00 0 E +ATOM 19791 N N . TYR E . 91 ? 13.090 -31.300 -62.415 0.00 0 E +ATOM 19792 C CA . TYR E . 91 ? 13.536 -31.050 -61.047 0.00 0 E +ATOM 19793 C C . TYR E . 91 ? 15.028 -30.791 -61.023 0.00 0 E +ATOM 19794 O O . TYR E . 91 ? 15.839 -31.669 -61.356 0.00 0 E +ATOM 19795 C CB . TYR E . 91 ? 13.168 -32.214 -60.107 0.00 0 E +ATOM 19796 C CG . TYR E . 91 ? 11.687 -32.315 -59.835 0.00 0 E +ATOM 19797 C CD1 . TYR E . 91 ? 10.824 -32.908 -60.763 0.00 0 E +ATOM 19798 C CD2 . TYR E . 91 ? 11.141 -31.802 -58.670 0.00 0 E +ATOM 19799 C CE1 . TYR E . 91 ? 9.461 -32.991 -60.529 0.00 0 E +ATOM 19800 C CE2 . TYR E . 91 ? 9.778 -31.882 -58.429 0.00 0 E +ATOM 19801 C CZ . TYR E . 91 ? 8.943 -32.476 -59.359 0.00 0 E +ATOM 19802 O OH . TYR E . 91 ? 7.590 -32.551 -59.116 0.00 0 E +ATOM 19803 N N . PHE E . 92 ? 15.375 -29.570 -60.631 0.00 0 E +ATOM 19804 C CA . PHE E . 92 ? 16.755 -29.130 -60.583 0.00 0 E +ATOM 19805 C C . PHE E . 92 ? 17.211 -29.056 -59.150 0.00 0 E +ATOM 19806 O O . PHE E . 92 ? 16.453 -28.625 -58.275 0.00 0 E +ATOM 19807 C CB . PHE E . 92 ? 16.889 -27.730 -61.193 0.00 0 E +ATOM 19808 C CG . PHE E . 92 ? 16.733 -27.685 -62.688 0.00 0 E +ATOM 19809 C CD1 . PHE E . 92 ? 17.777 -28.063 -63.522 0.00 0 E +ATOM 19810 C CD2 . PHE E . 92 ? 15.551 -27.230 -63.259 0.00 0 E +ATOM 19811 C CE1 . PHE E . 92 ? 17.643 -27.998 -64.896 0.00 0 E +ATOM 19812 C CE2 . PHE E . 92 ? 15.407 -27.166 -64.640 0.00 0 E +ATOM 19813 C CZ . PHE E . 92 ? 16.457 -27.552 -65.458 0.00 0 E +ATOM 19814 N N . CYS E . 93 ? 18.446 -29.474 -58.908 0.00 0 E +ATOM 19815 C CA . CYS E . 93 ? 19.115 -29.118 -57.664 0.00 0 E +ATOM 19816 C C . CYS E . 93 ? 19.990 -27.904 -57.948 0.00 0 E +ATOM 19817 O O . CYS E . 93 ? 20.110 -27.490 -59.104 0.00 0 E +ATOM 19818 C CB . CYS E . 93 ? 19.917 -30.289 -57.075 0.00 0 E +ATOM 19819 S SG . CYS E . 93 ? 20.997 -31.176 -58.224 0.00 0 E +ATOM 19820 N N . LEU E . 94 ? 20.563 -27.324 -56.892 0.00 0 E +ATOM 19821 C CA . LEU E . 94 ? 21.462 -26.171 -56.988 0.00 0 E +ATOM 19822 C C . LEU E . 94 ? 22.321 -26.126 -55.739 0.00 0 E +ATOM 19823 O O . LEU E . 94 ? 21.852 -26.481 -54.665 0.00 0 E +ATOM 19824 C CB . LEU E . 94 ? 20.652 -24.875 -57.114 0.00 0 E +ATOM 19825 C CG . LEU E . 94 ? 21.274 -23.465 -57.179 0.00 0 E +ATOM 19826 C CD1 . LEU E . 94 ? 21.715 -22.961 -55.809 0.00 0 E +ATOM 19827 C CD2 . LEU E . 94 ? 22.401 -23.357 -58.193 0.00 0 E +ATOM 19828 N N . GLN E . 95 ? 23.574 -25.704 -55.867 0.00 0 E +ATOM 19829 C CA . GLN E . 95 ? 24.428 -25.549 -54.690 0.00 0 E +ATOM 19830 C C . GLN E . 95 ? 24.617 -24.078 -54.395 0.00 0 E +ATOM 19831 O O . GLN E . 95 ? 25.117 -23.330 -55.237 0.00 0 E +ATOM 19832 C CB . GLN E . 95 ? 25.771 -26.285 -54.837 0.00 0 E +ATOM 19833 C CG . GLN E . 95 ? 26.638 -25.855 -56.016 0.00 0 E +ATOM 19834 C CD . GLN E . 95 ? 27.509 -24.648 -55.713 0.00 0 E +ATOM 19835 O OE1 . GLN E . 95 ? 27.788 -24.337 -54.553 0.00 0 E +ATOM 19836 N NE2 . GLN E . 95 ? 27.933 -23.956 -56.758 0.00 0 E +ATOM 19837 N N . HIS E . 96 ? 24.186 -23.651 -53.214 0.00 0 E +ATOM 19838 C CA . HIS E . 96 ? 24.246 -22.233 -52.872 0.00 0 E +ATOM 19839 C C . HIS E . 96 ? 25.374 -21.947 -51.932 0.00 0 E +ATOM 19840 O O . HIS E . 96 ? 25.243 -21.112 -51.042 0.00 0 E +ATOM 19841 C CB . HIS E . 96 ? 22.902 -21.753 -52.317 0.00 0 E +ATOM 19842 C CG . HIS E . 96 ? 22.795 -20.251 -52.174 0.00 0 E +ATOM 19843 N ND1 . HIS E . 96 ? 22.696 -19.644 -50.978 0.00 0 E +ATOM 19844 C CD2 . HIS E . 96 ? 22.792 -19.236 -53.131 0.00 0 E +ATOM 19845 C CE1 . HIS E . 96 ? 22.628 -18.307 -51.159 0.00 0 E +ATOM 19846 N NE2 . HIS E . 96 ? 22.686 -18.062 -52.476 0.00 0 E +ATOM 19847 N N . LEU E . 97 ? 26.501 -22.631 -52.135 0.00 0 E +ATOM 19848 C CA . LEU E . 97 ? 27.643 -22.510 -51.234 0.00 0 E +ATOM 19849 C C . LEU E . 97 ? 28.832 -21.782 -51.841 0.00 0 E +ATOM 19850 O O . LEU E . 97 ? 29.443 -20.934 -51.178 0.00 0 E +ATOM 19851 C CB . LEU E . 97 ? 28.091 -23.881 -50.698 0.00 0 E +ATOM 19852 C CG . LEU E . 97 ? 28.919 -23.826 -49.400 0.00 0 E +ATOM 19853 C CD1 . LEU E . 97 ? 28.579 -24.986 -48.480 0.00 0 E +ATOM 19854 C CD2 . LEU E . 97 ? 30.422 -23.757 -49.640 0.00 0 E +ATOM 19855 N N . GLU E . 98 ? 29.177 -22.114 -53.084 0.00 0 E +ATOM 19856 C CA . GLU E . 98 ? 30.379 -21.544 -53.695 0.00 0 E +ATOM 19857 C C . GLU E . 98 ? 30.131 -20.897 -55.044 0.00 0 E +ATOM 19858 O O . GLU E . 98 ? 29.344 -21.411 -55.836 0.00 0 E +ATOM 19859 C CB . GLU E . 98 ? 31.451 -22.612 -53.836 0.00 0 E +ATOM 19860 C CG . GLU E . 98 ? 32.328 -22.786 -52.613 0.00 0 E +ATOM 19861 C CD . GLU E . 98 ? 33.372 -23.865 -52.817 0.00 0 E +ATOM 19862 O OE1 . GLU E . 98 ? 33.668 -24.201 -53.988 -1.21 0 E +ATOM 19863 O OE2 . GLU E . 98 ? 33.896 -24.379 -51.807 -1.48 0 E +ATOM 19864 N N . TYR E . 99 ? 30.809 -19.770 -55.290 -2.61 0 E +ATOM 19865 C CA . TYR E . 99 ? 30.774 -19.102 -56.596 0.00 0 E +ATOM 19866 C C . TYR E . 99 ? 31.650 -19.868 -57.580 0.00 0 E +ATOM 19867 O O . TYR E . 99 ? 32.822 -20.131 -57.288 0.00 0 E +ATOM 19868 C CB . TYR E . 99 ? 31.282 -17.657 -56.518 0.00 0 E +ATOM 19869 C CG . TYR E . 99 ? 30.460 -16.704 -55.689 0.00 0 E +ATOM 19870 C CD1 . TYR E . 99 ? 29.079 -16.593 -55.866 0.00 0 E +ATOM 19871 C CD2 . TYR E . 99 ? 31.075 -15.871 -54.747 0.00 0 E +ATOM 19872 C CE1 . TYR E . 99 ? 28.331 -15.702 -55.109 0.00 0 E +ATOM 19873 C CE2 . TYR E . 99 ? 30.337 -14.973 -53.986 0.00 0 E +ATOM 19874 C CZ . TYR E . 99 ? 28.968 -14.897 -54.170 0.00 0 E +ATOM 19875 O OH . TYR E . 99 ? 28.232 -14.019 -53.411 0.00 0 E +ATOM 19876 N N . PRO E . 100 ? 31.100 -20.212 -58.755 0.00 0 E +ATOM 19877 C CA . PRO E . 100 ? 29.752 -19.875 -59.179 0.00 0 E +ATOM 19878 C C . PRO E . 100 ? 28.737 -20.936 -58.753 0.00 0 E +ATOM 19879 O O . PRO E . 100 ? 29.090 -22.110 -58.600 0.00 0 E +ATOM 19880 C CB . PRO E . 100 ? 29.878 -19.845 -60.703 0.00 0 E +ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E +ATOM 19882 C CD . PRO E . 100 ? 31.813 -20.996 -59.780 0.00 0 E +ATOM 19883 N N . PHE E . 101 ? 27.489 -20.523 -58.565 0.00 0 E +ATOM 19884 C CA . PHE E . 101 ? 26.443 -21.459 -58.173 0.00 0 E +ATOM 19885 C C . PHE E . 101 ? 26.150 -22.401 -59.319 0.00 0 E +ATOM 19886 O O . PHE E . 101 ? 26.188 -22.003 -60.476 -6.43 0 E +ATOM 19887 C CB . PHE E . 101 ? 25.184 -20.720 -57.705 0.00 0 E +ATOM 19888 C CG . PHE E . 101 ? 25.451 -19.716 -56.617 0.00 0 E +ATOM 19889 C CD1 . PHE E . 101 ? 26.321 -20.019 -55.570 0.00 0 E +ATOM 19890 C CD2 . PHE E . 101 ? 24.845 -18.468 -56.642 0.00 0 E +ATOM 19891 C CE1 . PHE E . 101 ? 26.583 -19.098 -54.572 0.00 0 E +ATOM 19892 C CE2 . PHE E . 101 ? 25.096 -17.543 -55.640 0.00 0 E +ATOM 19893 C CZ . PHE E . 101 ? 25.962 -17.862 -54.601 0.00 0 E +ATOM 19894 N N . THR E . 102 ? 25.879 -23.657 -58.989 0.00 0 E +ATOM 19895 C CA . THR E . 102 ? 25.758 -24.694 -59.994 0.00 0 E +ATOM 19896 C C . THR E . 102 ? 24.494 -25.520 -59.814 0.00 0 E +ATOM 19897 O O . THR E . 102 ? 24.235 -26.056 -58.738 0.00 0 E +ATOM 19898 C CB . THR E . 102 ? 26.988 -25.615 -59.973 0.00 0 E +ATOM 19899 O OG1 . THR E . 102 ? 28.156 -24.834 -60.223 -5.36 0 E +ATOM 19900 C CG2 . THR E . 102 ? 26.890 -26.689 -61.045 0.00 0 E +ATOM 19901 N N . PHE E . 103 ? 23.706 -25.594 -60.880 -2.19 0 E +ATOM 19902 C CA . PHE E . 103 ? 22.634 -26.565 -60.993 0.00 0 E +ATOM 19903 C C . PHE E . 103 ? 23.193 -27.830 -61.635 0.00 0 E +ATOM 19904 O O . PHE E . 103 ? 24.161 -27.782 -62.399 -0.95 0 E +ATOM 19905 C CB . PHE E . 103 ? 21.520 -26.026 -61.891 0.00 0 E +ATOM 19906 C CG . PHE E . 103 ? 20.961 -24.700 -61.456 0.00 0 E +ATOM 19907 C CD1 . PHE E . 103 ? 19.700 -24.625 -60.871 0.00 0 E +ATOM 19908 C CD2 . PHE E . 103 ? 21.679 -23.523 -61.650 0.00 0 E +ATOM 19909 C CE1 . PHE E . 103 ? 19.173 -23.407 -60.477 0.00 0 E +ATOM 19910 C CE2 . PHE E . 103 ? 21.154 -22.304 -61.259 0.00 0 E +ATOM 19911 C CZ . PHE E . 103 ? 19.898 -22.248 -60.673 0.00 0 E +ATOM 19912 N N . GLY E . 104 ? 22.585 -28.965 -61.325 0.00 0 E +ATOM 19913 C CA . GLY E . 104 ? 22.780 -30.148 -62.141 0.00 0 E +ATOM 19914 C C . GLY E . 104 ? 21.912 -30.003 -63.375 0.00 0 E +ATOM 19915 O O . GLY E . 104 ? 21.072 -29.093 -63.457 0.00 0 E +ATOM 19916 N N . ALA E . 105 ? 22.120 -30.877 -64.353 0.00 0 E +ATOM 19917 C CA . ALA E . 105 ? 21.146 -31.001 -65.416 0.00 0 E +ATOM 19918 C C . ALA E . 105 ? 19.956 -31.602 -64.698 0.00 0 E +ATOM 19919 O O . ALA E . 105 ? 20.136 -32.405 -63.778 0.00 0 E +ATOM 19920 C CB . ALA E . 105 ? 21.653 -31.924 -66.504 0.00 0 E +ATOM 19921 N N . GLY E . 106 ? 18.748 -31.200 -65.075 -3.70 0 E +ATOM 19922 C CA . GLY E . 106 ? 17.565 -31.631 -64.332 0.00 0 E +ATOM 19923 C C . GLY E . 106 ? 17.269 -33.121 -64.400 0.00 0 E +ATOM 19924 O O . GLY E . 106 ? 18.004 -33.890 -65.025 -1.07 0 E +ATOM 19925 N N . THR E . 107 ? 16.204 -33.533 -63.717 0.00 0 E +ATOM 19926 C CA . THR E . 107 ? 15.578 -34.825 -63.979 0.00 0 E +ATOM 19927 C C . THR E . 107 ? 14.132 -34.549 -64.374 0.00 0 E +ATOM 19928 O O . THR E . 107 ? 13.403 -33.852 -63.660 0.00 0 E +ATOM 19929 C CB . THR E . 107 ? 15.623 -35.807 -62.778 0.00 0 E +ATOM 19930 O OG1 . THR E . 107 ? 14.632 -35.444 -61.808 0.00 0 E +ATOM 19931 C CG2 . THR E . 107 ? 17.014 -35.865 -62.121 0.00 0 E +ATOM 19932 N N . LYS E . 108 ? 13.731 -35.081 -65.523 0.00 0 E +ATOM 19933 C CA . LYS E . 108 ? 12.375 -34.903 -66.017 0.00 0 E +ATOM 19934 C C . LYS E . 108 ? 11.481 -35.948 -65.375 0.00 0 E +ATOM 19935 O O . LYS E . 108 ? 11.779 -37.140 -65.415 0.00 0 E +ATOM 19936 C CB . LYS E . 108 ? 12.342 -35.034 -67.544 0.00 0 E +ATOM 19937 C CG . LYS E . 108 ? 11.259 -34.219 -68.235 0.00 0 E +ATOM 19938 C CD . LYS E . 108 ? 11.555 -34.105 -69.720 0.00 0 E +ATOM 19939 C CE . LYS E . 108 ? 10.531 -33.223 -70.414 0.00 0 E +ATOM 19940 N NZ . LYS E . 108 ? 10.159 -33.737 -71.763 -2.19 0 E +ATOM 19941 N N . LEU E . 109 ? 10.390 -35.501 -64.773 0.00 0 E +ATOM 19942 C CA . LEU E . 109 ? 9.446 -36.425 -64.177 0.00 0 E +ATOM 19943 C C . LEU E . 109 ? 8.154 -36.429 -64.984 0.00 0 E +ATOM 19944 O O . LEU E . 109 ? 7.482 -35.407 -65.122 0.00 0 E +ATOM 19945 C CB . LEU E . 109 ? 9.203 -36.087 -62.696 0.00 0 E +ATOM 19946 C CG . LEU E . 109 ? 8.186 -36.878 -61.862 0.00 0 E +ATOM 19947 C CD1 . LEU E . 109 ? 8.585 -36.879 -60.393 0.00 0 E +ATOM 19948 C CD2 . LEU E . 109 ? 6.775 -36.329 -62.027 0.00 0 E +ATOM 19949 N N . GLU E . 110 ? 7.826 -37.601 -65.515 0.00 0 E +ATOM 19950 C CA . GLU E . 110 ? 6.582 -37.817 -66.248 0.00 0 E +ATOM 19951 C C . GLU E . 110 ? 5.804 -39.044 -65.730 0.00 0 E +ATOM 19952 O O . GLU E . 110 ? 6.347 -39.888 -64.995 0.00 0 E +ATOM 19953 C CB . GLU E . 110 ? 6.862 -37.908 -67.755 0.00 0 E +ATOM 19954 C CG . GLU E . 110 ? 8.174 -38.592 -68.119 0.00 0 E +ATOM 19955 C CD . GLU E . 110 ? 8.824 -38.009 -69.366 0.00 0 E +ATOM 19956 O OE1 . GLU E . 110 ? 8.297 -37.020 -69.935 -3.21 0 E +ATOM 19957 O OE2 . GLU E . 110 ? 9.873 -38.546 -69.776 -2.14 0 E +ATOM 19958 N N . LEU E . 111 ? 4.532 -39.135 -66.114 0.00 0 E +ATOM 19959 C CA . LEU E . 111 ? 3.659 -40.189 -65.612 0.00 0 E +ATOM 19960 C C . LEU E . 111 ? 3.772 -41.499 -66.393 0.00 0 E +ATOM 19961 O O . LEU E . 111 ? 3.984 -41.489 -67.604 0.00 0 E +ATOM 19962 C CB . LEU E . 111 ? 2.211 -39.703 -65.590 0.00 0 E +ATOM 19963 C CG . LEU E . 111 ? 1.962 -38.364 -64.889 0.00 0 E +ATOM 19964 C CD1 . LEU E . 111 ? 0.530 -37.895 -65.140 0.00 0 E +ATOM 19965 C CD2 . LEU E . 111 ? 2.294 -38.427 -63.400 0.00 0 E +ATOM 19966 N N . LYS E . 112 ? 3.638 -42.621 -65.691 0.00 0 E +ATOM 19967 C CA . LYS E . 112 ? 3.629 -43.936 -66.326 0.00 0 E +ATOM 19968 C C . LYS E . 112 ? 2.210 -44.315 -66.740 0.00 0 E +ATOM 19969 O O . LYS E . 112 ? 1.231 -43.758 -66.231 -3.21 0 E +ATOM 19970 C CB . LYS E . 112 ? 4.227 -44.993 -65.402 0.00 0 E +ATOM 19971 C CG . LYS E . 112 ? 4.854 -46.181 -66.113 0.00 0 E +ATOM 19972 C CD . LYS E . 112 ? 5.400 -47.157 -65.087 0.00 0 E +ATOM 19973 C CE . LYS E . 112 ? 6.627 -47.871 -65.613 0.00 0 E +ATOM 19974 N NZ . LYS E . 112 ? 7.682 -47.846 -64.563 -1.01 0 E +ATOM 19975 N N . ARG E . 113 ? 2.108 -45.278 -67.652 -1.09 0 E +ATOM 19976 C CA . ARG E . 113 ? 0.880 -45.518 -68.401 0.00 0 E +ATOM 19977 C C . ARG E . 113 ? 0.964 -46.851 -69.142 0.00 0 E +ATOM 19978 O O . ARG E . 113 ? 2.026 -47.483 -69.182 -1.88 0 E +ATOM 19979 C CB . ARG E . 113 ? 0.697 -44.379 -69.409 0.00 0 E +ATOM 19980 C CG . ARG E . 113 ? -0.618 -44.367 -70.152 0.00 0 E +ATOM 19981 C CD . ARG E . 113 ? -0.402 -43.844 -71.557 0.00 0 E +ATOM 19982 N NE . ARG E . 113 ? -1.660 -43.681 -72.279 0.00 0 E +ATOM 19983 C CZ . ARG E . 113 ? -2.323 -44.672 -72.860 0.00 0 E +ATOM 19984 N NH1 . ARG E . 113 ? -1.863 -45.916 -72.798 -1.09 0 E +ATOM 19985 N NH2 . ARG E . 113 ? -3.456 -44.415 -73.499 0.00 0 E +ATOM 19986 N N . ALA E . 114 ? -0.159 -47.273 -69.723 -1.09 0 E +ATOM 19987 C CA . ALA E . 114 ? -0.208 -48.445 -70.601 0.00 0 E +ATOM 19988 C C . ALA E . 114 ? 0.528 -48.144 -71.901 0.00 0 E +ATOM 19989 O O . ALA E . 114 ? 0.343 -47.074 -72.490 0.00 0 E +ATOM 19990 C CB . ALA E . 114 ? -1.651 -48.830 -70.892 0.00 0 E +ATOM 19991 N N . ASP E . 115 ? 1.371 -49.079 -72.334 0.00 0 E +ATOM 19992 C CA . ASP E . 115 ? 2.055 -48.961 -73.619 0.00 0 E +ATOM 19993 C C . ASP E . 115 ? 0.998 -48.775 -74.704 0.00 0 E +ATOM 19994 O O . ASP E . 115 ? -0.086 -49.352 -74.623 0.00 0 E +ATOM 19995 C CB . ASP E . 115 ? 2.924 -50.197 -73.906 0.00 0 E +ATOM 19996 C CG . ASP E . 115 ? 4.140 -50.308 -72.980 0.00 0 E +ATOM 19997 O OD1 . ASP E . 115 ? 4.362 -49.419 -72.125 -5.09 0 E +ATOM 19998 O OD2 . ASP E . 115 ? 4.890 -51.300 -73.107 -4.69 0 E +ATOM 19999 N N . ALA E . 116 ? 1.300 -47.932 -75.686 0.00 0 E +ATOM 20000 C CA . ALA E . 116 ? 0.380 -47.651 -76.778 0.00 0 E +ATOM 20001 C C . ALA E . 116 ? 1.169 -47.502 -78.061 0.00 0 E +ATOM 20002 O O . ALA E . 116 ? 2.292 -46.999 -78.054 0.00 0 E +ATOM 20003 C CB . ALA E . 116 ? -0.420 -46.392 -76.500 0.00 0 E +ATOM 20004 N N . ALA E . 117 ? 0.571 -47.948 -79.160 0.00 0 E +ATOM 20005 C CA . ALA E . 117 ? 1.201 -47.916 -80.464 0.00 0 E +ATOM 20006 C C . ALA E . 117 ? 0.839 -46.642 -81.233 0.00 0 E +ATOM 20007 O O . ALA E . 117 ? -0.316 -46.200 -81.222 -2.14 0 E +ATOM 20008 C CB . ALA E . 117 ? 0.811 -49.151 -81.260 0.00 0 E +ATOM 20009 N N . PRO E . 118 ? 1.833 -46.044 -81.905 0.00 0 E +ATOM 20010 C CA . PRO E . 118 ? 1.600 -44.859 -82.716 0.00 0 E +ATOM 20011 C C . PRO E . 118 ? 0.632 -45.103 -83.851 0.00 0 E +ATOM 20012 O O . PRO E . 118 ? 0.560 -46.209 -84.374 -1.48 0 E +ATOM 20013 C CB . PRO E . 118 ? 2.982 -44.543 -83.296 0.00 0 E +ATOM 20014 C CG . PRO E . 118 ? 3.811 -45.757 -83.045 0.00 0 E +ATOM 20015 C CD . PRO E . 118 ? 3.266 -46.358 -81.796 0.00 0 E +ATOM 20016 N N . THR E . 119 ? -0.105 -44.057 -84.205 0.00 0 E +ATOM 20017 C CA . THR E . 119 ? -0.931 -44.015 -85.401 0.00 0 E +ATOM 20018 C C . THR E . 119 ? -0.187 -43.200 -86.472 0.00 0 E +ATOM 20019 O O . THR E . 119 ? -0.213 -41.957 -86.475 0.00 0 E +ATOM 20020 C CB . THR E . 119 ? -2.267 -43.338 -85.091 0.00 0 E +ATOM 20021 O OG1 . THR E . 119 ? -2.756 -43.823 -83.835 -6.43 0 E +ATOM 20022 C CG2 . THR E . 119 ? -3.283 -43.586 -86.208 0.00 0 E +ATOM 20023 N N . VAL E . 120 ? 0.475 -43.916 -87.378 -2.19 0 E +ATOM 20024 C CA . VAL E . 120 ? 1.378 -43.317 -88.344 0.00 0 E +ATOM 20025 C C . VAL E . 120 ? 0.639 -42.950 -89.626 0.00 0 E +ATOM 20026 O O . VAL E . 120 ? -0.133 -43.749 -90.147 0.00 0 E +ATOM 20027 C CB . VAL E . 120 ? 2.544 -44.270 -88.628 0.00 0 E +ATOM 20028 C CG1 . VAL E . 120 ? 3.534 -43.659 -89.606 0.00 0 E +ATOM 20029 C CG2 . VAL E . 120 ? 3.235 -44.647 -87.324 0.00 0 E +ATOM 20030 N N . SER E . 121 ? 0.869 -41.732 -90.118 0.00 0 E +ATOM 20031 C CA . SER E . 121 ? 0.231 -41.231 -91.338 0.00 0 E +ATOM 20032 C C . SER E . 121 ? 1.254 -40.442 -92.128 0.00 0 E +ATOM 20033 O O . SER E . 121 ? 2.116 -39.783 -91.537 0.00 0 E +ATOM 20034 C CB . SER E . 121 ? -0.928 -40.312 -90.990 0.00 0 E +ATOM 20035 O OG . SER E . 121 ? -1.530 -40.714 -89.778 -1.07 0 E +ATOM 20036 N N . ILE E . 122 ? 1.164 -40.512 -93.456 -0.42 0 E +ATOM 20037 C CA . ILE E . 122 ? 2.164 -39.893 -94.323 0.00 0 E +ATOM 20038 C C . ILE E . 122 ? 1.477 -39.051 -95.377 0.00 0 E +ATOM 20039 O O . ILE E . 122 ? 0.489 -39.462 -95.960 -1.07 0 E +ATOM 20040 C CB . ILE E . 122 ? 3.112 -40.937 -94.968 0.00 0 E +ATOM 20041 C CG1 . ILE E . 122 ? 4.407 -40.266 -95.447 0.00 0 E +ATOM 20042 C CG2 . ILE E . 122 ? 2.418 -41.699 -96.091 0.00 0 E +ATOM 20043 C CD1 . ILE E . 122 ? 5.494 -41.226 -95.892 0.00 0 E +ATOM 20044 N N . PHE E . 123 ? 2.004 -37.865 -95.619 0.00 0 E +ATOM 20045 C CA . PHE E . 123 ? 1.356 -36.940 -96.524 0.00 0 E +ATOM 20046 C C . PHE E . 123 ? 2.343 -36.497 -97.588 0.00 0 E +ATOM 20047 O O . PHE E . 123 ? 3.511 -36.228 -97.283 0.00 0 E +ATOM 20048 C CB . PHE E . 123 ? 0.809 -35.732 -95.757 0.00 0 E +ATOM 20049 C CG . PHE E . 123 ? -0.145 -36.095 -94.652 0.00 0 E +ATOM 20050 C CD1 . PHE E . 123 ? 0.327 -36.564 -93.425 0.00 0 E +ATOM 20051 C CD2 . PHE E . 123 ? -1.519 -35.964 -94.837 0.00 0 E +ATOM 20052 C CE1 . PHE E . 123 ? -0.554 -36.908 -92.415 0.00 0 E +ATOM 20053 C CE2 . PHE E . 123 ? -2.409 -36.297 -93.824 0.00 0 E +ATOM 20054 C CZ . PHE E . 123 ? -1.924 -36.767 -92.611 0.00 0 E +ATOM 20055 N N . PRO E . 124 ? 1.883 -36.441 -98.847 0.00 0 E +ATOM 20056 C CA . PRO E . 124 ? 2.695 -35.974 -99.958 0.00 0 E +ATOM 20057 C C . PRO E . 124 ? 2.868 -34.464 -99.950 0.00 0 E +ATOM 20058 O O . PRO E . 124 ? 2.055 -33.761 -99.348 0.00 0 E +ATOM 20059 C CB . PRO E . 124 ? 1.862 -36.369-101.172 0.00 0 E +ATOM 20060 C CG . PRO E . 124 ? 0.461 -36.363-100.680 0.00 0 E +ATOM 20061 C CD . PRO E . 124 ? 0.581 -36.947 -99.308 0.00 0 E +ATOM 20062 N N . PRO E . 125 ? 3.920 -33.962-100.622 0.00 0 E +ATOM 20063 C CA . PRO E . 125 ? 3.997 -32.527-100.869 0.00 0 E +ATOM 20064 C C . PRO E . 125 ? 2.744 -32.072-101.588 0.00 0 E +ATOM 20065 O O . PRO E . 125 ? 2.167 -32.832-102.359 -1.88 0 E +ATOM 20066 C CB . PRO E . 125 ? 5.206 -32.394-101.802 0.00 0 E +ATOM 20067 C CG . PRO E . 125 ? 6.065 -33.568-101.474 0.00 0 E +ATOM 20068 C CD . PRO E . 125 ? 5.117 -34.676-101.112 0.00 0 E +ATOM 20069 N N . SER E . 126 ? 2.318 -30.848-101.315 0.00 0 E +ATOM 20070 C CA . SER E . 126 ? 1.171 -30.278-101.996 0.00 0 E +ATOM 20071 C C . SER E . 126 ? 1.602 -29.636-103.309 0.00 0 E +ATOM 20072 O O . SER E . 126 ? 2.790 -29.365-103.521 0.00 0 E +ATOM 20073 C CB . SER E . 126 ? 0.480 -29.252-101.101 0.00 0 E +ATOM 20074 O OG . SER E . 126 ? 1.429 -28.337-100.587 0.00 0 E +ATOM 20075 N N . SER E . 127 ? 0.622 -29.422-104.185 0.00 0 E +ATOM 20076 C CA . SER E . 127 ? 0.806 -28.712-105.452 0.00 0 E +ATOM 20077 C C . SER E . 127 ? 1.323 -27.309-105.174 0.00 0 E +ATOM 20078 O O . SER E . 127 ? 2.300 -26.865-105.776 0.00 0 E +ATOM 20079 C CB . SER E . 127 ? -0.529 -28.639-106.198 0.00 0 E +ATOM 20080 O OG . SER E . 127 ? -1.578 -28.278-105.309 0.00 0 E +ATOM 20081 N N . GLU E . 128 ? 0.636 -26.632-104.255 0.00 0 E +ATOM 20082 C CA . GLU E . 128 ? 1.068 -25.372-103.654 0.00 0 E +ATOM 20083 C C . GLU E . 128 ? 2.583 -25.309-103.433 0.00 0 E +ATOM 20084 O O . GLU E . 128 ? 3.250 -24.416-103.956 -2.28 0 E +ATOM 20085 C CB . GLU E . 128 ? 0.348 -25.185-102.312 0.00 0 E +ATOM 20086 C CG . GLU E . 128 ? -1.014 -24.526-102.401 0.00 0 E +ATOM 20087 C CD . GLU E . 128 ? -0.952 -23.043-102.090 0.00 0 E +ATOM 20088 O OE1 . GLU E . 128 ? -1.383 -22.239-102.947 -3.35 0 E +ATOM 20089 O OE2 . GLU E . 128 ? -0.468 -22.681-100.991 -2.28 0 E +ATOM 20090 N N . GLN E . 129 ? 3.111 -26.262-102.667 0.00 0 E +ATOM 20091 C CA . GLN E . 129 ? 4.530 -26.295-102.334 0.00 0 E +ATOM 20092 C C . GLN E . 129 ? 5.415 -26.607-103.530 0.00 0 E +ATOM 20093 O O . GLN E . 129 ? 6.530 -26.092-103.627 0.00 0 E +ATOM 20094 C CB . GLN E . 129 ? 4.804 -27.297-101.216 0.00 0 E +ATOM 20095 C CG . GLN E . 129 ? 6.240 -27.263-100.703 0.00 0 E +ATOM 20096 C CD . GLN E . 129 ? 6.492 -28.224 -99.559 0.00 0 E +ATOM 20097 O OE1 . GLN E . 129 ? 7.562 -28.192 -98.947 -2.14 0 E +ATOM 20098 N NE2 . GLN E . 129 ? 5.503 -29.082 -99.254 0.00 0 E +ATOM 20099 N N . LEU E . 130 ? 4.932 -27.451-104.435 0.00 0 E +ATOM 20100 C CA . LEU E . 130 ? 5.713 -27.800-105.627 0.00 0 E +ATOM 20101 C C . LEU E . 130 ? 5.929 -26.585-106.536 0.00 0 E +ATOM 20102 O O . LEU E . 130 ? 7.024 -26.389-107.063 0.00 0 E +ATOM 20103 C CB . LEU E . 130 ? 5.084 -28.975-106.387 0.00 0 E +ATOM 20104 C CG . LEU E . 130 ? 5.062 -30.314-105.641 0.00 0 E +ATOM 20105 C CD1 . LEU E . 130 ? 4.098 -31.266-106.321 0.00 0 E +ATOM 20106 C CD2 . LEU E . 130 ? 6.450 -30.935-105.506 0.00 0 E +ATOM 20107 N N . THR E . 131 ? 4.889 -25.765-106.683 -1.09 0 E +ATOM 20108 C CA . THR E . 131 ? 4.973 -24.503-107.413 0.00 0 E +ATOM 20109 C C . THR E . 131 ? 6.152 -23.650-106.940 0.00 0 E +ATOM 20110 O O . THR E . 131 ? 6.883 -23.095-107.760 0.00 0 E +ATOM 20111 C CB . THR E . 131 ? 3.652 -23.715-107.294 0.00 0 E +ATOM 20112 O OG1 . THR E . 131 ? 2.605 -24.472-107.908 -0.81 0 E +ATOM 20113 C CG2 . THR E . 131 ? 3.744 -22.344-107.968 0.00 0 E +ATOM 20114 N N . SER E . 132 ? 6.345 -23.572-105.624 0.00 0 E +ATOM 20115 C CA . SER E . 132 ? 7.387 -22.725-105.041 0.00 0 E +ATOM 20116 C C . SER E . 132 ? 8.795 -23.273-105.255 0.00 0 E +ATOM 20117 O O . SER E . 132 ? 9.772 -22.536-105.140 0.00 0 E +ATOM 20118 C CB . SER E . 132 ? 7.130 -22.487-103.550 0.00 0 E +ATOM 20119 O OG . SER E . 132 ? 7.495 -23.613-102.775 0.00 0 E +ATOM 20120 N N . GLY E . 133 ? 8.900 -24.563-105.556 0.00 0 E +ATOM 20121 C CA . GLY E . 133 ? 10.195 -25.155-105.865 0.00 0 E +ATOM 20122 C C . GLY E . 133 ? 10.701 -26.156-104.849 0.00 0 E +ATOM 20123 O O . GLY E . 133 ? 11.776 -26.729-105.039 -1.88 0 E +ATOM 20124 N N . GLY E . 134 ? 9.932 -26.380-103.781 0.00 0 E +ATOM 20125 C CA . GLY E . 134 ? 10.315 -27.344-102.744 0.00 0 E +ATOM 20126 C C . GLY E . 134 ? 9.388 -28.541-102.601 0.00 0 E +ATOM 20127 O O . GLY E . 134 ? 8.260 -28.534-103.114 0.00 0 E +ATOM 20128 N N . ALA E . 135 ? 9.860 -29.570-101.897 0.00 0 E +ATOM 20129 C CA . ALA E . 135 ? 9.043 -30.757-101.637 0.00 0 E +ATOM 20130 C C . ALA E . 135 ? 9.175 -31.327-100.218 0.00 0 E +ATOM 20131 O O . ALA E . 135 ? 10.244 -31.832 -99.825 0.00 0 E +ATOM 20132 C CB . ALA E . 135 ? 9.348 -31.830-102.667 0.00 0 E +ATOM 20133 N N . SER E . 136 ? 8.085 -31.268 -99.455 0.00 0 E +ATOM 20134 C CA . SER E . 136 ? 8.093 -31.837 -98.098 0.00 0 E +ATOM 20135 C C . SER E . 136 ? 7.116 -32.992 -97.900 0.00 0 E +ATOM 20136 O O . SER E . 136 ? 5.921 -32.884 -98.207 0.00 0 E +ATOM 20137 C CB . SER E . 136 ? 7.884 -30.761 -97.028 0.00 0 E +ATOM 20138 O OG . SER E . 136 ? 9.062 -29.993 -96.861 0.00 0 E +ATOM 20139 N N . VAL E . 137 ? 7.653 -34.099 -97.390 0.00 0 E +ATOM 20140 C CA . VAL E . 137 ? 6.864 -35.279 -97.065 0.00 0 E +ATOM 20141 C C . VAL E . 137 ? 6.726 -35.331 -95.548 0.00 0 E +ATOM 20142 O O . VAL E . 137 ? 7.730 -35.417 -94.831 0.00 0 E +ATOM 20143 C CB . VAL E . 137 ? 7.541 -36.565 -97.586 0.00 0 E +ATOM 20144 C CG1 . VAL E . 137 ? 6.595 -37.757 -97.491 0.00 0 E +ATOM 20145 C CG2 . VAL E . 137 ? 8.006 -36.372 -99.020 0.00 0 E +ATOM 20146 N N . VAL E . 138 ? 5.488 -35.264 -95.061 0.00 0 E +ATOM 20147 C CA . VAL E . 138 ? 5.235 -35.188 -93.621 0.00 0 E +ATOM 20148 C C . VAL E . 138 ? 4.727 -36.515 -93.082 0.00 0 E +ATOM 20149 O O . VAL E . 138 ? 3.849 -37.139 -93.682 0.00 0 E +ATOM 20150 C CB . VAL E . 138 ? 4.230 -34.066 -93.270 0.00 0 E +ATOM 20151 C CG1 . VAL E . 138 ? 4.063 -33.937 -91.762 0.00 0 E +ATOM 20152 C CG2 . VAL E . 138 ? 4.689 -32.743 -93.858 0.00 0 E +ATOM 20153 N N . CYS E . 139 ? 5.280 -36.927 -91.942 0.00 0 E +ATOM 20154 C CA . CYS E . 139 ? 4.902 -38.172 -91.271 0.00 0 E +ATOM 20155 C C . CYS E . 139 ? 4.565 -37.912 -89.795 0.00 0 E +ATOM 20156 O O . CYS E . 139 ? 5.465 -37.712 -88.991 0.00 0 E +ATOM 20157 C CB . CYS E . 139 ? 6.062 -39.159 -91.400 0.00 0 E +ATOM 20158 S SG . CYS E . 139 ? 5.802 -40.855 -90.835 0.00 0 E +ATOM 20159 N N . PHE E . 140 ? 3.278 -37.894 -89.440 0.00 0 E +ATOM 20160 C CA . PHE E . 140 ? 2.864 -37.814 -88.020 0.00 0 E +ATOM 20161 C C . PHE E . 140 ? 2.824 -39.194 -87.344 0.00 0 E +ATOM 20162 O O . PHE E . 140 ? 2.250 -40.128 -87.902 0.00 0 E +ATOM 20163 C CB . PHE E . 140 ? 1.470 -37.204 -87.879 0.00 0 E +ATOM 20164 C CG . PHE E . 140 ? 1.333 -35.827 -88.448 0.00 0 E +ATOM 20165 C CD1 . PHE E . 140 ? 2.005 -34.751 -87.885 0.00 0 E +ATOM 20166 C CD2 . PHE E . 140 ? 0.485 -35.597 -89.522 0.00 0 E +ATOM 20167 C CE1 . PHE E . 140 ? 1.864 -33.474 -88.409 0.00 0 E +ATOM 20168 C CE2 . PHE E . 140 ? 0.335 -34.322 -90.055 0.00 0 E +ATOM 20169 C CZ . PHE E . 140 ? 1.028 -33.259 -89.500 0.00 0 E +ATOM 20170 N N . LEU E . 141 ? 3.432 -39.314 -86.159 0.00 0 E +ATOM 20171 C CA . LEU E . 141 ? 3.248 -40.476 -85.261 0.00 0 E +ATOM 20172 C C . LEU E . 141 ? 2.568 -39.999 -83.951 0.00 0 E +ATOM 20173 O O . LEU E . 141 ? 3.153 -39.228 -83.186 0.00 0 E +ATOM 20174 C CB . LEU E . 141 ? 4.587 -41.155 -84.949 0.00 0 E +ATOM 20175 C CG . LEU E . 141 ? 5.748 -41.198 -85.955 0.00 0 E +ATOM 20176 C CD1 . LEU E . 141 ? 6.855 -42.113 -85.471 0.00 0 E +ATOM 20177 C CD2 . LEU E . 141 ? 5.325 -41.667 -87.328 0.00 0 E +ATOM 20178 N N . ASN E . 142 ? 1.354 -40.472 -83.669 0.00 0 E +ATOM 20179 C CA . ASN E . 142 ? 0.476 -39.702 -82.778 0.00 0 E +ATOM 20180 C C . ASN E . 142 ? 0.311 -39.934 -81.270 0.00 0 E +ATOM 20181 O O . ASN E . 142 ? 0.593 -39.033 -80.484 0.00 0 E +ATOM 20182 C CB . ASN E . 142 ? -0.863 -39.400 -83.451 0.00 0 E +ATOM 20183 C CG . ASN E . 142 ? -0.759 -38.222 -84.397 0.00 0 E +ATOM 20184 O OD1 . ASN E . 142 ? 0.307 -37.608 -84.510 0.00 0 E +ATOM 20185 N ND2 . ASN E . 142 ? -1.850 -37.904 -85.084 -2.19 0 E +ATOM 20186 N N . ASN E . 143 ? -0.181 -41.084 -80.841 0.00 0 E +ATOM 20187 C CA . ASN E . 143 ? -0.490 -41.192 -79.420 0.00 0 E +ATOM 20188 C C . ASN E . 143 ? 0.114 -42.443 -78.813 0.00 0 E +ATOM 20189 O O . ASN E . 143 ? -0.517 -43.494 -78.771 -2.14 0 E +ATOM 20190 C CB . ASN E . 143 ? -2.006 -41.126 -79.164 0.00 0 E +ATOM 20191 C CG . ASN E . 143 ? -2.744 -40.194 -80.128 0.00 0 E +ATOM 20192 O OD1 . ASN E . 143 ? -2.621 -38.970 -80.064 -2.55 0 E +ATOM 20193 N ND2 . ASN E . 143 ? -3.543 -40.781 -81.011 -3.45 0 E +ATOM 20194 N N . PHE E . 144 ? 1.338 -42.334 -78.326 0.00 0 E +ATOM 20195 C CA . PHE E . 144 ? 2.047 -43.524 -77.891 0.00 0 E +ATOM 20196 C C . PHE E . 144 ? 2.766 -43.376 -76.555 0.00 0 E +ATOM 20197 O O . PHE E . 144 ? 3.023 -42.266 -76.098 0.00 0 E +ATOM 20198 C CB . PHE E . 144 ? 3.032 -43.966 -78.979 0.00 0 E +ATOM 20199 C CG . PHE E . 144 ? 3.882 -42.851 -79.522 0.00 0 E +ATOM 20200 C CD1 . PHE E . 144 ? 5.164 -42.647 -79.041 0.00 0 E +ATOM 20201 C CD2 . PHE E . 144 ? 3.398 -42.009 -80.514 0.00 0 E +ATOM 20202 C CE1 . PHE E . 144 ? 5.953 -41.623 -79.534 0.00 0 E +ATOM 20203 C CE2 . PHE E . 144 ? 4.183 -40.981 -81.013 0.00 0 E +ATOM 20204 C CZ . PHE E . 144 ? 5.461 -40.789 -80.524 0.00 0 E +ATOM 20205 N N . TYR E . 145 ? 3.064 -44.513 -75.937 0.00 0 E +ATOM 20206 C CA . TYR E . 145 ? 3.870 -44.579 -74.730 0.00 0 E +ATOM 20207 C C . TYR E . 145 ? 4.636 -45.905 -74.828 0.00 0 E +ATOM 20208 O O . TYR E . 145 ? 4.072 -46.905 -75.288 0.00 0 E +ATOM 20209 C CB . TYR E . 145 ? 2.992 -44.505 -73.453 0.00 0 E +ATOM 20210 C CG . TYR E . 145 ? 3.811 -44.511 -72.173 0.00 0 E +ATOM 20211 C CD1 . TYR E . 145 ? 4.215 -43.319 -71.565 0.00 0 E +ATOM 20212 C CD2 . TYR E . 145 ? 4.223 -45.712 -71.597 0.00 0 E +ATOM 20213 C CE1 . TYR E . 145 ? 5.002 -43.327 -70.421 0.00 0 E +ATOM 20214 C CE2 . TYR E . 145 ? 5.010 -45.728 -70.459 0.00 0 E +ATOM 20215 C CZ . TYR E . 145 ? 5.393 -44.537 -69.875 0.00 0 E +ATOM 20216 O OH . TYR E . 145 ? 6.167 -44.581 -68.742 -2.14 0 E +ATOM 20217 N N . PRO E . 146 ? 5.928 -45.924 -74.438 0.00 0 E +ATOM 20218 C CA . PRO E . 146 ? 6.830 -44.883 -73.906 0.00 0 E +ATOM 20219 C C . PRO E . 146 ? 7.137 -43.711 -74.858 0.00 0 E +ATOM 20220 O O . PRO E . 146 ? 6.822 -43.778 -76.055 0.00 0 E +ATOM 20221 C CB . PRO E . 146 ? 8.132 -45.651 -73.611 0.00 0 E +ATOM 20222 C CG . PRO E . 146 ? 7.765 -47.089 -73.611 0.00 0 E +ATOM 20223 C CD . PRO E . 146 ? 6.613 -47.224 -74.555 0.00 0 E +ATOM 20224 N N . LYS E . 147 ? 7.746 -42.654 -74.301 -2.19 0 E +ATOM 20225 C CA . LYS E . 147 ? 8.225 -41.473 -75.042 0.00 0 E +ATOM 20226 C C . LYS E . 147 ? 9.479 -41.862 -75.794 0.00 0 E +ATOM 20227 O O . LYS E . 147 ? 10.548 -41.297 -75.578 -2.28 0 E +ATOM 20228 C CB . LYS E . 147 ? 8.579 -40.338 -74.067 0.00 0 E +ATOM 20229 C CG . LYS E . 147 ? 9.899 -40.509 -73.290 0.00 0 E +ATOM 20230 C CD . LYS E . 147 ? 10.311 -39.265 -72.506 0.00 0 E +ATOM 20231 C CE . LYS E . 147 ? 10.562 -38.044 -73.395 0.00 0 E +ATOM 20232 N NZ . LYS E . 147 ? 10.531 -36.745 -72.654 0.00 0 E +ATOM 20233 N N . ASP E . 148 ? 9.370 -42.836 -76.675 0.00 0 E +ATOM 20234 C CA . ASP E . 148 ? 10.550 -43.602 -76.966 0.00 0 E +ATOM 20235 C C . ASP E . 148 ? 10.451 -44.280 -78.302 0.00 0 E +ATOM 20236 O O . ASP E . 148 ? 10.518 -45.504 -78.399 -5.76 0 E +ATOM 20237 C CB . ASP E . 148 ? 10.699 -44.643 -75.869 0.00 0 E +ATOM 20238 C CG . ASP E . 148 ? 12.071 -44.687 -75.312 0.00 0 E +ATOM 20239 O OD1 . ASP E . 148 ? 12.995 -44.244 -76.018 -4.69 0 E +ATOM 20240 O OD2 . ASP E . 148 ? 12.221 -45.165 -74.170 -0.54 0 E +ATOM 20241 N N . ILE E . 149 ? 10.283 -43.465 -79.333 0.00 0 E +ATOM 20242 C CA . ILE E . 149 ? 10.109 -43.944 -80.691 0.00 0 E +ATOM 20243 C C . ILE E . 149 ? 11.378 -43.698 -81.519 0.00 0 E +ATOM 20244 O O . ILE E . 149 ? 12.335 -43.078 -81.041 -1.62 0 E +ATOM 20245 C CB . ILE E . 149 ? 8.888 -43.257 -81.315 0.00 0 E +ATOM 20246 C CG1 . ILE E . 149 ? 8.297 -44.108 -82.438 0.00 0 E +ATOM 20247 C CG2 . ILE E . 149 ? 9.236 -41.836 -81.741 0.00 0 E +ATOM 20248 C CD1 . ILE E . 149 ? 6.798 -43.952 -82.553 0.00 0 E +ATOM 20249 N N . ASN E . 150 ? 11.389 -44.197 -82.749 0.00 0 E +ATOM 20250 C CA . ASN E . 150 ? 12.544 -44.043 -83.627 0.00 0 E +ATOM 20251 C C . ASN E . 150 ? 12.226 -44.197 -85.128 0.00 0 E +ATOM 20252 O O . ASN E . 150 ? 11.855 -45.281 -85.584 0.00 0 E +ATOM 20253 C CB . ASN E . 150 ? 13.648 -45.010 -83.207 0.00 0 E +ATOM 20254 C CG . ASN E . 150 ? 14.776 -45.038 -84.189 0.00 0 E +ATOM 20255 O OD1 . ASN E . 150 ? 15.532 -44.077 -84.306 0.00 0 E +ATOM 20256 N ND2 . ASN E . 150 ? 14.880 -46.127 -84.934 -3.45 0 E +ATOM 20257 N N . VAL E . 151 ? 12.398 -43.120 -85.892 -1.09 0 E +ATOM 20258 C CA . VAL E . 151 ? 12.034 -43.120 -87.318 0.00 0 E +ATOM 20259 C C . VAL E . 151 ? 13.211 -43.233 -88.292 0.00 0 E +ATOM 20260 O O . VAL E . 151 ? 14.183 -42.471 -88.199 -0.54 0 E +ATOM 20261 C CB . VAL E . 151 ? 11.228 -41.876 -87.693 0.00 0 E +ATOM 20262 C CG1 . VAL E . 151 ? 10.556 -42.075 -89.036 0.00 0 E +ATOM 20263 C CG2 . VAL E . 151 ? 10.195 -41.581 -86.625 0.00 0 E +ATOM 20264 N N . LYS E . 152 ? 13.106 -44.192 -89.217 0.00 0 E +ATOM 20265 C CA . LYS E . 152 ? 13.952 -44.253 -90.405 0.00 0 E +ATOM 20266 C C . LYS E . 152 ? 13.134 -43.688 -91.537 0.00 0 E +ATOM 20267 O O . LYS E . 152 ? 11.919 -43.836 -91.545 0.00 0 E +ATOM 20268 C CB . LYS E . 152 ? 14.292 -45.693 -90.769 0.00 0 E +ATOM 20269 C CG . LYS E . 152 ? 15.429 -46.336 -89.997 0.00 0 E +ATOM 20270 C CD . LYS E . 152 ? 15.841 -47.641 -90.674 0.00 0 E +ATOM 20271 C CE . LYS E . 152 ? 16.404 -48.658 -89.686 0.00 0 E +ATOM 20272 N NZ . LYS E . 152 ? 17.715 -48.266 -89.090 -5.21 0 E +ATOM 20273 N N . TRP E . 153 ? 13.785 -43.020 -92.480 -1.09 0 E +ATOM 20274 C CA . TRP E . 153 ? 13.156 -42.683 -93.757 0.00 0 E +ATOM 20275 C C . TRP E . 153 ? 13.710 -43.557 -94.844 0.00 0 E +ATOM 20276 O O . TRP E . 153 ? 14.885 -43.936 -94.806 0.00 0 E +ATOM 20277 C CB . TRP E . 153 ? 13.384 -41.227 -94.100 0.00 0 E +ATOM 20278 C CG . TRP E . 153 ? 12.346 -40.307 -93.515 0.00 0 E +ATOM 20279 C CD1 . TRP E . 153 ? 12.422 -39.584 -92.328 0.00 0 E +ATOM 20280 C CD2 . TRP E . 153 ? 11.030 -39.975 -94.078 0.00 0 E +ATOM 20281 N NE1 . TRP E . 153 ? 11.289 -38.837 -92.132 0.00 0 E +ATOM 20282 C CE2 . TRP E . 153 ? 10.407 -39.032 -93.136 0.00 0 E +ATOM 20283 C CE3 . TRP E . 153 ? 10.328 -40.353 -95.219 0.00 0 E +ATOM 20284 C CZ2 . TRP E . 153 ? 9.140 -38.514 -93.346 0.00 0 E +ATOM 20285 C CZ3 . TRP E . 153 ? 9.051 -39.813 -95.422 0.00 0 E +ATOM 20286 C CH2 . TRP E . 153 ? 8.476 -38.915 -94.506 0.00 0 E +ATOM 20287 N N . LYS E . 154 ? 12.872 -43.908 -95.814 0.00 0 E +ATOM 20288 C CA . LYS E . 154 ? 13.308 -44.705 -96.961 0.00 0 E +ATOM 20289 C C . LYS E . 154 ? 12.772 -44.115 -98.245 0.00 0 E +ATOM 20290 O O . LYS E . 154 ? 11.601 -43.701 -98.312 0.00 0 E +ATOM 20291 C CB . LYS E . 154 ? 12.859 -46.159 -96.844 0.00 0 E +ATOM 20292 C CG . LYS E . 154 ? 13.780 -47.029 -96.013 0.00 0 E +ATOM 20293 C CD . LYS E . 154 ? 13.210 -48.429 -95.888 0.00 0 E +ATOM 20294 C CE . LYS E . 154 ? 14.179 -49.361 -95.179 0.00 0 E +ATOM 20295 N NZ . LYS E . 154 ? 13.654 -50.757 -95.142 0.00 0 E +ATOM 20296 N N . ILE E . 155 ? 13.644 -44.052 -99.250 0.00 0 E +ATOM 20297 C CA . ILE E . 155 ? 13.250 -43.666-100.595 0.00 0 E +ATOM 20298 C C . ILE E . 155 ? 13.622 -44.780-101.555 0.00 0 E +ATOM 20299 O O . ILE E . 155 ? 14.744 -45.280-101.512 -1.07 0 E +ATOM 20300 C CB . ILE E . 155 ? 13.918 -42.362-101.050 0.00 0 E +ATOM 20301 C CG1 . ILE E . 155 ? 13.556 -41.220-100.100 0.00 0 E +ATOM 20302 C CG2 . ILE E . 155 ? 13.503 -42.038-102.487 0.00 0 E +ATOM 20303 C CD1 . ILE E . 155 ? 14.313 -39.934-100.367 0.00 0 E +ATOM 20304 N N . ASP E . 156 ? 12.679 -45.155-102.417 0.00 0 E +ATOM 20305 C CA . ASP E . 156 ? 12.852 -46.263-103.363 0.00 0 E +ATOM 20306 C C . ASP E . 156 ? 13.591 -47.464-102.737 0.00 0 E +ATOM 20307 O O . ASP E . 156 ? 14.560 -47.983-103.300 -1.07 0 E +ATOM 20308 C CB . ASP E . 156 ? 13.542 -45.777-104.650 0.00 0 E +ATOM 20309 C CG . ASP E . 156 ? 12.682 -44.796-105.460 0.00 0 E +ATOM 20310 O OD1 . ASP E . 156 ? 11.427 -44.844-105.385 0.00 0 E +ATOM 20311 O OD2 . ASP E . 156 ? 13.277 -43.977-106.198 -4.02 0 E +ATOM 20312 N N . GLY E . 157 ? 13.140 -47.882-101.555 -1.51 0 E +ATOM 20313 C CA . GLY E . 157 ? 13.743 -49.014-100.848 0.00 0 E +ATOM 20314 C C . GLY E . 157 ? 14.931 -48.678 -99.961 0.00 0 E +ATOM 20315 O O . GLY E . 157 ? 15.248 -49.428 -99.035 -1.48 0 E +ATOM 20316 N N . SER E . 158 ? 15.583 -47.549-100.231 0.00 0 E +ATOM 20317 C CA . SER E . 158 ? 16.822 -47.185 -99.546 0.00 0 E +ATOM 20318 C C . SER E . 158 ? 16.640 -46.239 -98.359 0.00 0 E +ATOM 20319 O O . SER E . 158 ? 15.927 -45.246 -98.440 0.00 0 E +ATOM 20320 C CB . SER E . 158 ? 17.806 -46.576-100.538 0.00 0 E +ATOM 20321 O OG . SER E . 158 ? 18.160 -47.515-101.536 -1.07 0 E +ATOM 20322 N N . GLU E . 159 ? 17.304 -46.566 -97.256 -3.70 0 E +ATOM 20323 C CA . GLU E . 159 ? 17.357 -45.700 -96.091 0.00 0 E +ATOM 20324 C C . GLU E . 159 ? 18.124 -44.428 -96.412 0.00 0 E +ATOM 20325 O O . GLU E . 159 ? 19.263 -44.473 -96.880 -1.48 0 E +ATOM 20326 C CB . GLU E . 159 ? 18.002 -46.419 -94.900 0.00 0 E +ATOM 20327 C CG . GLU E . 159 ? 18.445 -45.469 -93.791 0.00 0 E +ATOM 20328 C CD . GLU E . 159 ? 18.648 -46.133 -92.438 0.00 0 E +ATOM 20329 O OE1 . GLU E . 159 ? 18.835 -47.371 -92.384 -2.28 0 E +ATOM 20330 O OE2 . GLU E . 159 ? 18.618 -45.399 -91.424 -2.14 0 E +ATOM 20331 N N . ARG E . 160 ? 17.473 -43.299 -96.165 0.00 0 E +ATOM 20332 C CA . ARG E . 160 ? 18.103 -41.988 -96.247 0.00 0 E +ATOM 20333 C C . ARG E . 160 ? 17.961 -41.297 -94.901 0.00 0 E +ATOM 20334 O O . ARG E . 160 ? 17.195 -41.747 -94.046 -1.07 0 E +ATOM 20335 C CB . ARG E . 160 ? 17.436 -41.141 -97.333 0.00 0 E +ATOM 20336 C CG . ARG E . 160 ? 17.500 -41.750 -98.722 0.00 0 E +ATOM 20337 C CD . ARG E . 160 ? 18.930 -42.084 -99.109 0.00 0 E +ATOM 20338 N NE . ARG E . 160 ? 18.980 -43.021-100.226 -4.37 0 E +ATOM 20339 C CZ . ARG E . 160 ? 20.097 -43.574-100.679 0.00 0 E +ATOM 20340 N NH1 . ARG E . 160 ? 21.258 -43.282-100.106 -3.03 0 E +ATOM 20341 N NH2 . ARG E . 160 ? 20.057 -44.411-101.704 -1.26 0 E +ATOM 20342 N N . GLN E . 161 ? 18.689 -40.206 -94.708 -2.19 0 E +ATOM 20343 C CA . GLN E . 161 ? 18.571 -39.444 -93.468 0.00 0 E +ATOM 20344 C C . GLN E . 161 ? 19.016 -37.989 -93.578 0.00 0 E +ATOM 20345 O O . GLN E . 161 ? 19.471 -37.408 -92.598 0.00 0 E +ATOM 20346 C CB . GLN E . 161 ? 19.315 -40.158 -92.330 0.00 0 E +ATOM 20347 C CG . GLN E . 161 ? 20.775 -40.462 -92.601 0.00 0 E +ATOM 20348 C CD . GLN E . 161 ? 21.223 -41.731 -91.920 0.00 0 E +ATOM 20349 O OE1 . GLN E . 161 ? 20.675 -42.134 -90.892 0.00 0 E +ATOM 20350 N NE2 . GLN E . 161 ? 22.223 -42.378 -92.496 0.00 0 E +ATOM 20351 N N . ASN E . 162 ? 18.869 -37.395 -94.756 0.00 0 E +ATOM 20352 C CA . ASN E . 162 ? 19.380 -36.052 -94.959 0.00 0 E +ATOM 20353 C C . ASN E . 162 ? 18.413 -34.945 -94.552 0.00 0 E +ATOM 20354 O O . ASN E . 162 ? 18.457 -34.498 -93.404 0.00 0 E +ATOM 20355 C CB . ASN E . 162 ? 19.950 -35.866 -96.368 0.00 0 E +ATOM 20356 C CG . ASN E . 162 ? 21.428 -36.244 -96.453 0.00 0 E +ATOM 20357 O OD1 . ASN E . 162 ? 22.133 -36.280 -95.438 0.00 0 E +ATOM 20358 N ND2 . ASN E . 162 ? 21.904 -36.522 -97.669 0.00 0 E +ATOM 20359 N N . GLY E . 163 ? 17.539 -34.513 -95.460 0.00 0 E +ATOM 20360 C CA . GLY E . 163 ? 16.641 -33.383 -95.184 0.00 0 E +ATOM 20361 C C . GLY E . 163 ? 15.531 -33.698 -94.193 0.00 0 E +ATOM 20362 O O . GLY E . 163 ? 14.411 -33.197 -94.340 -3.21 0 E +ATOM 20363 N N . VAL E . 164 ? 15.844 -34.528 -93.188 0.00 0 E +ATOM 20364 C CA . VAL E . 164 ? 14.889 -34.920 -92.132 0.00 0 E +ATOM 20365 C C . VAL E . 164 ? 14.894 -33.966 -90.936 0.00 0 E +ATOM 20366 O O . VAL E . 164 ? 15.950 -33.567 -90.439 -2.14 0 E +ATOM 20367 C CB . VAL E . 164 ? 15.072 -36.384 -91.640 0.00 0 E +ATOM 20368 C CG1 . VAL E . 164 ? 14.625 -37.357 -92.705 0.00 0 E +ATOM 20369 C CG2 . VAL E . 164 ? 16.509 -36.681 -91.245 0.00 0 E +ATOM 20370 N N . LEU E . 165 ? 13.699 -33.595 -90.490 0.00 0 E +ATOM 20371 C CA . LEU E . 165 ? 13.558 -32.692 -89.362 0.00 0 E +ATOM 20372 C C . LEU E . 165 ? 12.408 -33.171 -88.469 0.00 0 E +ATOM 20373 O O . LEU E . 165 ? 11.248 -33.268 -88.918 -0.40 0 E +ATOM 20374 C CB . LEU E . 165 ? 13.368 -31.244 -89.851 0.00 0 E +ATOM 20375 C CG . LEU E . 165 ? 14.317 -30.160 -89.296 0.00 0 E +ATOM 20376 C CD1 . LEU E . 165 ? 15.793 -30.552 -89.351 0.00 0 E +ATOM 20377 C CD2 . LEU E . 165 ? 14.108 -28.831 -90.005 0.00 0 E +ATOM 20378 N N . ASN E . 166 ? 12.757 -33.497 -87.219 0.00 0 E +ATOM 20379 C CA . ASN E . 166 ? 11.816 -34.049 -86.237 0.00 0 E +ATOM 20380 C C . ASN E . 166 ? 11.448 -33.110 -85.090 0.00 0 E +ATOM 20381 O O . ASN E . 166 ? 12.311 -32.457 -84.503 -0.40 0 E +ATOM 20382 C CB . ASN E . 166 ? 12.378 -35.323 -85.614 0.00 0 E +ATOM 20383 C CG . ASN E . 166 ? 12.751 -36.364 -86.634 0.00 0 E +ATOM 20384 O OD1 . ASN E . 166 ? 12.055 -36.572 -87.625 -1.07 0 E +ATOM 20385 N ND2 . ASN E . 166 ? 13.848 -37.048 -86.378 -3.45 0 E +ATOM 20386 N N . SER E . 167 ? 10.163 -33.091 -84.756 0.00 0 E +ATOM 20387 C CA . SER E . 167 ? 9.654 -32.359 -83.605 0.00 0 E +ATOM 20388 C C . SER E . 167 ? 8.802 -33.264 -82.703 0.00 0 E +ATOM 20389 O O . SER E . 167 ? 7.923 -33.983 -83.188 0.00 0 E +ATOM 20390 C CB . SER E . 167 ? 8.832 -31.155 -84.070 0.00 0 E +ATOM 20391 O OG . SER E . 167 ? 7.994 -30.681 -83.029 0.00 0 E +ATOM 20392 N N . TRP E . 168 ? 9.062 -33.212 -81.396 -1.09 0 E +ATOM 20393 C CA . TRP E . 168 ? 8.282 -33.959 -80.402 0.00 0 E +ATOM 20394 C C . TRP E . 168 ? 7.494 -33.042 -79.494 0.00 0 E +ATOM 20395 O O . TRP E . 168 ? 8.013 -32.037 -79.021 -0.81 0 E +ATOM 20396 C CB . TRP E . 168 ? 9.197 -34.802 -79.528 0.00 0 E +ATOM 20397 C CG . TRP E . 168 ? 10.137 -35.739 -80.243 0.00 0 E +ATOM 20398 C CD1 . TRP E . 168 ? 10.012 -37.117 -80.381 0.00 0 E +ATOM 20399 C CD2 . TRP E . 168 ? 11.418 -35.409 -80.892 0.00 0 E +ATOM 20400 N NE1 . TRP E . 168 ? 11.080 -37.644 -81.062 -2.19 0 E +ATOM 20401 C CE2 . TRP E . 168 ? 11.958 -36.677 -81.401 0.00 0 E +ATOM 20402 C CE3 . TRP E . 168 ? 12.136 -34.238 -81.107 0.00 0 E +ATOM 20403 C CZ2 . TRP E . 168 ? 13.163 -36.741 -82.093 0.00 0 E +ATOM 20404 C CZ3 . TRP E . 168 ? 13.349 -34.319 -81.802 0.00 0 E +ATOM 20405 C CH2 . TRP E . 168 ? 13.848 -35.542 -82.283 0.00 0 E +ATOM 20406 N N . THR E . 169 ? 6.241 -33.395 -79.218 0.00 0 E +ATOM 20407 C CA . THR E . 169 ? 5.473 -32.728 -78.162 0.00 0 E +ATOM 20408 C C . THR E . 169 ? 5.884 -33.267 -76.786 0.00 0 E +ATOM 20409 O O . THR E . 169 ? 6.540 -34.304 -76.693 -3.21 0 E +ATOM 20410 C CB . THR E . 169 ? 3.951 -32.922 -78.336 0.00 0 E +ATOM 20411 O OG1 . THR E . 169 ? 3.661 -34.317 -78.482 -1.07 0 E +ATOM 20412 C CG2 . THR E . 169 ? 3.438 -32.170 -79.553 0.00 0 E +ATOM 20413 N N . ASP E . 170 ? 5.512 -32.541 -75.731 -2.19 0 E +ATOM 20414 C CA . ASP E . 170 ? 5.641 -33.019 -74.354 0.00 0 E +ATOM 20415 C C . ASP E . 170 ? 4.531 -34.030 -74.069 0.00 0 E +ATOM 20416 O O . ASP E . 170 ? 3.534 -34.080 -74.802 0.00 0 E +ATOM 20417 C CB . ASP E . 170 ? 5.502 -31.855 -73.370 0.00 0 E +ATOM 20418 C CG . ASP E . 170 ? 6.663 -30.884 -73.430 0.00 0 E +ATOM 20419 O OD1 . ASP E . 170 ? 6.403 -29.665 -73.533 -5.36 0 E +ATOM 20420 O OD2 . ASP E . 170 ? 7.829 -31.334 -73.354 -1.88 0 E +ATOM 20421 N N . GLN E . 171 ? 4.698 -34.815 -73.000 -1.09 0 E +ATOM 20422 C CA . GLN E . 171 ? 3.661 -35.739 -72.520 0.00 0 E +ATOM 20423 C C . GLN E . 171 ? 2.318 -35.013 -72.419 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 20425 C CB . GLN E . 171 ? 4.072 -36.320 -71.167 0.00 0 E +ATOM 20426 C CG . GLN E . 171 ? 3.241 -37.495 -70.673 0.00 0 E +ATOM 20427 C CD . GLN E . 171 ? 3.680 -37.994 -69.294 0.00 0 E +ATOM 20428 O OE1 . GLN E . 171 ? 3.944 -39.185 -69.105 0.00 0 E +ATOM 20429 N NE2 . GLN E . 171 ? 3.756 -37.081 -68.324 -2.19 0 E +ATOM 20430 N N . ASP E . 172 ? 1.264 -35.616 -72.962 0.00 0 E +ATOM 20431 C CA . ASP E . 172 ? -0.051 -34.975 -73.008 0.00 0 E +ATOM 20432 C C . ASP E . 172 ? -0.725 -34.919 -71.634 0.00 0 E +ATOM 20433 O O . ASP E . 172 ? -0.712 -35.903 -70.883 0.00 0 E +ATOM 20434 C CB . ASP E . 172 ? -0.962 -35.670 -74.019 0.00 0 E +ATOM 20435 C CG . ASP E . 172 ? -2.283 -34.944 -74.205 0.00 0 E +ATOM 20436 O OD1 . ASP E . 172 ? -3.234 -35.206 -73.438 -4.29 0 E +ATOM 20437 O OD2 . ASP E . 172 ? -2.379 -34.106 -75.121 0.00 0 E +ATOM 20438 N N . SER E . 173 ? -1.311 -33.763 -71.321 0.00 0 E +ATOM 20439 C CA . SER E . 173 ? -1.988 -33.533 -70.038 0.00 0 E +ATOM 20440 C C . SER E . 173 ? -3.131 -34.507 -69.774 0.00 0 E +ATOM 20441 O O . SER E . 173 ? -3.153 -35.188 -68.752 -5.09 0 E +ATOM 20442 C CB . SER E . 173 ? -2.526 -32.103 -69.966 0.00 0 E +ATOM 20443 O OG . SER E . 173 ? -1.537 -31.215 -69.488 0.00 0 E +ATOM 20444 N N . LYS E . 174 ? -4.072 -34.564 -70.707 0.00 0 E +ATOM 20445 C CA . LYS E . 174 ? -5.279 -35.361 -70.554 0.00 0 E +ATOM 20446 C C . LYS E . 174 ? -5.058 -36.894 -70.585 0.00 0 E +ATOM 20447 O O . LYS E . 174 ? -5.793 -37.625 -69.916 0.00 0 E +ATOM 20448 C CB . LYS E . 174 ? -6.332 -34.895 -71.579 0.00 0 E +ATOM 20449 C CG . LYS E . 174 ? -7.532 -35.811 -71.782 0.00 0 E +ATOM 20450 C CD . LYS E . 174 ? -8.492 -35.823 -70.600 0.00 0 E +ATOM 20451 C CE . LYS E . 174 ? -9.584 -36.856 -70.834 0.00 0 E +ATOM 20452 N NZ . LYS E . 174 ? -10.720 -36.732 -69.880 0.00 0 E +ATOM 20453 N N . ASP E . 175 ? -4.053 -37.382 -71.324 0.00 0 E +ATOM 20454 C CA . ASP E . 175 ? -3.885 -38.842 -71.507 0.00 0 E +ATOM 20455 C C . ASP E . 175 ? -2.479 -39.466 -71.437 0.00 0 E +ATOM 20456 O O . ASP E . 175 ? -2.348 -40.673 -71.629 -1.48 0 E +ATOM 20457 C CB . ASP E . 175 ? -4.591 -39.313 -72.790 0.00 0 E +ATOM 20458 C CG . ASP E . 175 ? -3.973 -38.738 -74.061 0.00 0 E +ATOM 20459 O OD1 . ASP E . 175 ? -2.729 -38.592 -74.143 0.00 0 E +ATOM 20460 O OD2 . ASP E . 175 ? -4.751 -38.443 -74.994 0.00 0 E +ATOM 20461 N N . SER E . 176 ? -1.445 -38.663 -71.187 0.00 0 E +ATOM 20462 C CA . SER E . 176 ? -0.052 -39.160 -71.024 0.00 0 E +ATOM 20463 C C . SER E . 176 ? 0.623 -39.795 -72.261 0.00 0 E +ATOM 20464 O O . SER E . 176 ? 1.676 -40.435 -72.141 0.00 0 E +ATOM 20465 C CB . SER E . 176 ? 0.076 -40.106 -69.816 0.00 0 E +ATOM 20466 O OG . SER E . 176 ? 0.242 -39.390 -68.605 -6.43 0 E +ATOM 20467 N N . THR E . 177 ? 0.026 -39.618 -73.436 0.00 0 E +ATOM 20468 C CA . THR E . 177 ? 0.655 -40.065 -74.682 0.00 0 E +ATOM 20469 C C . THR E . 177 ? 1.686 -39.036 -75.151 0.00 0 E +ATOM 20470 O O . THR E . 177 ? 1.827 -37.976 -74.554 0.00 0 E +ATOM 20471 C CB . THR E . 177 ? -0.372 -40.344 -75.809 0.00 0 E +ATOM 20472 O OG1 . THR E . 177 ? -1.135 -39.163 -76.099 0.00 0 E +ATOM 20473 C CG2 . THR E . 177 ? -1.303 -41.471 -75.420 0.00 0 E +ATOM 20474 N N . TYR E . 178 ? 2.422 -39.373 -76.203 0.00 0 E +ATOM 20475 C CA . TYR E . 178 ? 3.382 -38.467 -76.810 0.00 0 E +ATOM 20476 C C . TYR E . 178 ? 3.110 -38.460 -78.289 0.00 0 E +ATOM 20477 O O . TYR E . 178 ? 2.558 -39.415 -78.815 0.00 0 E +ATOM 20478 C CB . TYR E . 178 ? 4.809 -38.953 -76.576 0.00 0 E +ATOM 20479 C CG . TYR E . 178 ? 5.270 -38.876 -75.139 0.00 0 E +ATOM 20480 C CD1 . TYR E . 178 ? 6.076 -37.826 -74.703 0.00 0 E +ATOM 20481 C CD2 . TYR E . 178 ? 4.905 -39.860 -74.211 0.00 0 E +ATOM 20482 C CE1 . TYR E . 178 ? 6.503 -37.753 -73.389 0.00 0 E +ATOM 20483 C CE2 . TYR E . 178 ? 5.326 -39.796 -72.893 0.00 0 E +ATOM 20484 C CZ . TYR E . 178 ? 6.124 -38.743 -72.489 0.00 0 E +ATOM 20485 O OH . TYR E . 178 ? 6.540 -38.678 -71.187 0.00 0 E +ATOM 20486 N N . SER E . 179 ? 3.493 -37.382 -78.957 0.00 0 E +ATOM 20487 C CA . SER E . 179 ? 3.420 -37.323 -80.404 0.00 0 E +ATOM 20488 C C . SER E . 179 ? 4.732 -36.870 -81.018 0.00 0 E +ATOM 20489 O O . SER E . 179 ? 5.563 -36.238 -80.357 -1.07 0 E +ATOM 20490 C CB . SER E . 179 ? 2.296 -36.405 -80.847 0.00 0 E +ATOM 20491 O OG . SER E . 179 ? 1.048 -36.983 -80.538 0.00 0 E +ATOM 20492 N N . MET E . 180 ? 4.897 -37.196 -82.295 0.00 0 E +ATOM 20493 C CA . MET E . 180 ? 6.106 -36.871 -83.034 0.00 0 E +ATOM 20494 C C . MET E . 180 ? 5.748 -36.479 -84.443 0.00 0 E +ATOM 20495 O O . MET E . 180 ? 4.801 -37.001 -85.027 0.00 0 E +ATOM 20496 C CB . MET E . 180 ? 7.057 -38.064 -83.072 0.00 0 E +ATOM 20497 C CG . MET E . 180 ? 8.472 -37.729 -83.507 0.00 0 E +ATOM 20498 S SD . MET E . 180 ? 9.338 -39.258 -83.877 0.00 0 E +ATOM 20499 C CE . MET E . 180 ? 10.993 -38.639 -84.144 0.00 0 E +ATOM 20500 N N . SER E . 181 ? 6.513 -35.538 -84.974 0.00 0 E +ATOM 20501 C CA . SER E . 181 ? 6.395 -35.137 -86.357 0.00 0 E +ATOM 20502 C C . SER E . 181 ? 7.731 -35.397 -87.035 0.00 0 E +ATOM 20503 O O . SER E . 181 ? 8.777 -35.060 -86.484 0.00 0 E +ATOM 20504 C CB . SER E . 181 ? 6.054 -33.658 -86.423 0.00 0 E +ATOM 20505 O OG . SER E . 181 ? 5.240 -33.398 -87.540 -1.07 0 E +ATOM 20506 N N . SER E . 182 ? 7.709 -36.019 -88.207 0.00 0 E +ATOM 20507 C CA . SER E . 182 ? 8.940 -36.205 -88.981 0.00 0 E +ATOM 20508 C C . SER E . 182 ? 8.779 -35.701 -90.409 0.00 0 E +ATOM 20509 O O . SER E . 182 ? 7.827 -36.080 -91.106 0.00 0 E +ATOM 20510 C CB . SER E . 182 ? 9.399 -37.662 -88.969 0.00 0 E +ATOM 20511 O OG . SER E . 182 ? 10.656 -37.772 -89.597 0.00 0 E +ATOM 20512 N N . THR E . 183 ? 9.705 -34.841 -90.835 0.00 0 E +ATOM 20513 C CA . THR E . 183 ? 9.611 -34.230 -92.164 0.00 0 E +ATOM 20514 C C . THR E . 183 ? 10.881 -34.365 -93.010 0.00 0 E +ATOM 20515 O O . THR E . 183 ? 11.952 -33.868 -92.636 0.00 0 E +ATOM 20516 C CB . THR E . 183 ? 9.170 -32.756 -92.089 0.00 0 E +ATOM 20517 O OG1 . THR E . 183 ? 7.843 -32.686 -91.553 -5.36 0 E +ATOM 20518 C CG2 . THR E . 183 ? 9.162 -32.136 -93.469 0.00 0 E +ATOM 20519 N N . LEU E . 184 ? 10.735 -35.042 -94.153 0.00 0 E +ATOM 20520 C CA . LEU E . 184 ? 11.766 -35.084 -95.180 0.00 0 E +ATOM 20521 C C . LEU E . 184 ? 11.526 -33.946 -96.164 0.00 0 E +ATOM 20522 O O . LEU E . 184 ? 10.429 -33.816 -96.737 0.00 0 E +ATOM 20523 C CB . LEU E . 184 ? 11.758 -36.427 -95.906 0.00 0 E +ATOM 20524 C CG . LEU E . 184 ? 12.822 -36.659 -96.983 0.00 0 E +ATOM 20525 C CD1 . LEU E . 184 ? 14.229 -36.610 -96.397 0.00 0 E +ATOM 20526 C CD2 . LEU E . 184 ? 12.574 -37.991 -97.666 0.00 0 E +ATOM 20527 N N . THR E . 185 ? 12.556 -33.119 -96.340 0.00 0 E +ATOM 20528 C CA . THR E . 185 ? 12.462 -31.923 -97.166 0.00 0 E +ATOM 20529 C C . THR E . 185 ? 13.542 -31.934 -98.229 0.00 0 E +ATOM 20530 O O . THR E . 185 ? 14.732 -31.824 -97.927 -1.21 0 E +ATOM 20531 C CB . THR E . 185 ? 12.596 -30.641 -96.322 0.00 0 E +ATOM 20532 O OG1 . THR E . 185 ? 11.722 -30.716 -95.185 0.00 0 E +ATOM 20533 C CG2 . THR E . 185 ? 12.268 -29.401 -97.160 0.00 0 E +ATOM 20534 N N . LEU E . 186 ? 13.115 -32.074 -99.476 0.00 0 E +ATOM 20535 C CA . LEU E . 186 ? 14.036 -32.084-100.604 0.00 0 E +ATOM 20536 C C . LEU E . 186 ? 13.681 -30.981-101.608 0.00 0 E +ATOM 20537 O O . LEU E . 186 ? 12.651 -30.300-101.474 -2.95 0 E +ATOM 20538 C CB . LEU E . 186 ? 14.000 -33.447-101.291 0.00 0 E +ATOM 20539 C CG . LEU E . 186 ? 14.083 -34.716-100.442 0.00 0 E +ATOM 20540 C CD1 . LEU E . 186 ? 13.668 -35.920-101.278 0.00 0 E +ATOM 20541 C CD2 . LEU E . 186 ? 15.476 -34.913 -99.861 0.00 0 E +ATOM 20542 N N . THR E . 187 ? 14.534 -30.796-102.610 -2.19 0 E +ATOM 20543 C CA . THR E . 187 ? 14.195 -29.901-103.707 0.00 0 E +ATOM 20544 C C . THR E . 187 ? 13.184 -30.627-104.582 0.00 0 E +ATOM 20545 O O . THR E . 187 ? 13.211 -31.858-104.663 0.00 0 E +ATOM 20546 C CB . THR E . 187 ? 15.428 -29.495-104.537 0.00 0 E +ATOM 20547 O OG1 . THR E . 187 ? 16.076 -30.665-105.050 -1.07 0 E +ATOM 20548 C CG2 . THR E . 187 ? 16.418 -28.701-103.690 0.00 0 E +ATOM 20549 N N . LYS E . 188 ? 12.283 -29.875-105.211 0.00 0 E +ATOM 20550 C CA . LYS E . 188 ? 11.302 -30.461-106.128 0.00 0 E +ATOM 20551 C C . LYS E . 188 ? 11.949 -31.368-107.183 0.00 0 E +ATOM 20552 O O . LYS E . 188 ? 11.443 -32.457-107.452 0.00 0 E +ATOM 20553 C CB . LYS E . 188 ? 10.460 -29.373-106.786 0.00 0 E +ATOM 20554 C CG . LYS E . 188 ? 9.532 -29.847-107.886 0.00 0 E +ATOM 20555 C CD . LYS E . 188 ? 8.883 -28.644-108.539 0.00 0 E +ATOM 20556 C CE . LYS E . 188 ? 8.451 -28.919-109.970 0.00 0 E +ATOM 20557 N NZ . LYS E . 188 ? 8.023 -27.649-110.625 0.00 0 E +ATOM 20558 N N . ASP E . 189 ? 13.072 -30.933-107.755 0.00 0 E +ATOM 20559 C CA . ASP E . 189 ? 13.739 -31.706-108.805 0.00 0 E +ATOM 20560 C C . ASP E . 189 ? 14.366 -33.012-108.320 0.00 0 E +ATOM 20561 O O . ASP E . 189 ? 14.437 -33.975-109.084 -3.62 0 E +ATOM 20562 C CB . ASP E . 189 ? 14.748 -30.850-109.576 0.00 0 E +ATOM 20563 C CG . ASP E . 189 ? 14.070 -29.742-110.379 0.00 0 E +ATOM 20564 O OD1 . ASP E . 189 ? 13.749 -28.694-109.773 0.00 0 E +ATOM 20565 O OD2 . ASP E . 189 ? 13.848 -29.918-111.605 -2.28 0 E +ATOM 20566 N N . GLU E . 190 ? 14.806 -33.046-107.061 -1.09 0 E +ATOM 20567 C CA . GLU E . 190 ? 15.272 -34.293-106.435 0.00 0 E +ATOM 20568 C C . GLU E . 190 ? 14.106 -35.203-106.053 0.00 0 E +ATOM 20569 O O . GLU E . 190 ? 14.225 -36.431-106.052 0.00 0 E +ATOM 20570 C CB . GLU E . 190 ? 16.147 -34.017-105.205 0.00 0 E +ATOM 20571 C CG . GLU E . 190 ? 17.631 -34.295-105.423 0.00 0 E +ATOM 20572 C CD . GLU E . 190 ? 17.919 -35.765-105.706 0.00 0 E +ATOM 20573 O OE1 . GLU E . 190 ? 17.478 -36.630-104.922 -0.14 0 E +ATOM 20574 O OE2 . GLU E . 190 ? 18.585 -36.061-106.722 -2.28 0 E +ATOM 20575 N N . TYR E . 191 ? 12.977 -34.584-105.736 0.00 0 E +ATOM 20576 C CA . TYR E . 191 ? 11.793 -35.310-105.329 0.00 0 E +ATOM 20577 C C . TYR E . 191 ? 11.165 -36.051-106.511 0.00 0 E +ATOM 20578 O O . TYR E . 191 ? 10.501 -37.072-106.318 0.00 0 E +ATOM 20579 C CB . TYR E . 191 ? 10.810 -34.355-104.642 0.00 0 E +ATOM 20580 C CG . TYR E . 191 ? 9.403 -34.881-104.472 0.00 0 E +ATOM 20581 C CD1 . TYR E . 191 ? 9.090 -35.807-103.473 0.00 0 E +ATOM 20582 C CD2 . TYR E . 191 ? 8.375 -34.438-105.300 0.00 0 E +ATOM 20583 C CE1 . TYR E . 191 ? 7.796 -36.285-103.316 0.00 0 E +ATOM 20584 C CE2 . TYR E . 191 ? 7.083 -34.908-105.151 0.00 0 E +ATOM 20585 C CZ . TYR E . 191 ? 6.801 -35.825-104.161 0.00 0 E +ATOM 20586 O OH . TYR E . 191 ? 5.515 -36.274-104.027 -1.48 0 E +ATOM 20587 N N . GLU E . 192 ? 11.392 -35.562-107.730 0.00 0 E +ATOM 20588 C CA . GLU E . 192 ? 10.799 -36.191-108.921 0.00 0 E +ATOM 20589 C C . GLU E . 192 ? 11.681 -37.276-109.537 0.00 0 E +ATOM 20590 O O . GLU E . 192 ? 11.270 -37.981-110.457 -4.69 0 E +ATOM 20591 C CB . GLU E . 192 ? 10.380 -35.147-109.952 0.00 0 E +ATOM 20592 C CG . GLU E . 192 ? 9.259 -34.266-109.426 0.00 0 E +ATOM 20593 C CD . GLU E . 192 ? 8.780 -33.241-110.427 0.00 0 E +ATOM 20594 O OE1 . GLU E . 192 ? 9.606 -32.756-111.237 -2.28 0 E +ATOM 20595 O OE2 . GLU E . 192 ? 7.570 -32.922-110.393 -1.21 0 E +ATOM 20596 N N . ARG E . 193 ? 12.886 -37.415-109.003 0.00 0 E +ATOM 20597 C CA . ARG E . 193 ? 13.774 -38.502-109.387 0.00 0 E +ATOM 20598 C C . ARG E . 193 ? 13.480 -39.772-108.615 0.00 0 E +ATOM 20599 O O . ARG E . 193 ? 14.209 -40.744-108.742 -2.95 0 E +ATOM 20600 C CB . ARG E . 193 ? 15.227 -38.102-109.165 0.00 0 E +ATOM 20601 C CG . ARG E . 193 ? 15.718 -37.110-110.186 0.00 0 E +ATOM 20602 C CD . ARG E . 193 ? 16.923 -36.341-109.693 0.00 0 E +ATOM 20603 N NE . ARG E . 193 ? 17.397 -35.475-110.762 -0.42 0 E +ATOM 20604 C CZ . ARG E . 193 ? 18.408 -35.757-111.571 0.00 0 E +ATOM 20605 N NH1 . ARG E . 193 ? 19.102 -36.880-111.445 0.00 0 E +ATOM 20606 N NH2 . ARG E . 193 ? 18.738 -34.891-112.506 0.00 0 E +ATOM 20607 N N . HIS E . 194 ? 12.425 -39.770-107.809 0.00 0 E +ATOM 20608 C CA . HIS E . 194 ? 12.117 -40.927-106.973 0.00 0 E +ATOM 20609 C C . HIS E . 194 ? 10.664 -41.231-106.938 0.00 0 E +ATOM 20610 O O . HIS E . 194 ? 9.836 -40.333-107.101 0.00 0 E +ATOM 20611 C CB . HIS E . 194 ? 12.640 -40.704-105.568 0.00 0 E +ATOM 20612 C CG . HIS E . 194 ? 14.100 -40.340-105.525 0.00 0 E +ATOM 20613 N ND1 . HIS E . 194 ? 15.071 -41.224-105.814 -1.51 0 E +ATOM 20614 C CD2 . HIS E . 194 ? 14.733 -39.131-105.241 0.00 0 E +ATOM 20615 C CE1 . HIS E . 194 ? 16.265 -40.617-105.705 0.00 0 E +ATOM 20616 N NE2 . HIS E . 194 ? 16.054 -39.335-105.354 -2.19 0 E +ATOM 20617 N N . ASN E . 195 ? 10.331 -42.501-106.725 -1.09 0 E +ATOM 20618 C CA . ASN E . 195 ? 8.929 -42.904-106.729 0.00 0 E +ATOM 20619 C C . ASN E . 195 ? 8.315 -43.091-105.347 0.00 0 E +ATOM 20620 O O . ASN E . 195 ? 7.220 -42.602-105.087 0.00 0 E +ATOM 20621 C CB . ASN E . 195 ? 8.715 -44.161-107.582 0.00 0 E +ATOM 20622 C CG . ASN E . 195 ? 7.259 -44.613-107.613 0.00 0 E +ATOM 20623 O OD1 . ASN E . 195 ? 6.338 -43.817-107.823 0.00 0 E +ATOM 20624 N ND2 . ASN E . 195 ? 7.048 -45.903-107.403 0.00 0 E +ATOM 20625 N N . SER E . 196 ? 9.005 -43.804-104.467 0.00 0 E +ATOM 20626 C CA . SER E . 196 ? 8.391 -44.199-103.206 0.00 0 E +ATOM 20627 C C . SER E . 196 ? 9.069 -43.602-101.993 0.00 0 E +ATOM 20628 O O . SER E . 196 ? 10.284 -43.688-101.849 0.00 0 E +ATOM 20629 C CB . SER E . 196 ? 8.339 -45.721-103.081 0.00 0 E +ATOM 20630 O OG . SER E . 196 ? 9.612 -46.255-102.789 -0.95 0 E +ATOM 20631 N N . TYR E . 197 ? 8.258 -43.002-101.127 0.00 0 E +ATOM 20632 C CA . TYR E . 197 ? 8.711 -42.437 -99.865 0.00 0 E +ATOM 20633 C C . TYR E . 197 ? 8.002 -43.167 -98.739 0.00 0 E +ATOM 20634 O O . TYR E . 197 ? 6.774 -43.295 -98.751 0.00 0 E +ATOM 20635 C CB . TYR E . 197 ? 8.417 -40.932 -99.822 0.00 0 E +ATOM 20636 C CG . TYR E . 197 ? 9.079 -40.193-100.957 0.00 0 E +ATOM 20637 C CD1 . TYR E . 197 ? 8.439 -40.051-102.184 0.00 0 E +ATOM 20638 C CD2 . TYR E . 197 ? 10.367 -39.668-100.813 0.00 0 E +ATOM 20639 C CE1 . TYR E . 197 ? 9.054 -39.395-103.235 0.00 0 E +ATOM 20640 C CE2 . TYR E . 197 ? 10.996 -39.012-101.860 0.00 0 E +ATOM 20641 C CZ . TYR E . 197 ? 10.333 -38.881-103.068 0.00 0 E +ATOM 20642 O OH . TYR E . 197 ? 10.945 -38.235-104.111 0.00 0 E +ATOM 20643 N N . THR E . 198 ? 8.771 -43.672 -97.781 0.00 0 E +ATOM 20644 C CA . THR E . 198 ? 8.188 -44.438 -96.679 0.00 0 E +ATOM 20645 C C . THR E . 198 ? 8.837 -44.030 -95.339 0.00 0 E +ATOM 20646 O O . THR E . 198 ? 10.061 -43.898 -95.267 0.00 0 E +ATOM 20647 C CB . THR E . 198 ? 8.311 -45.976 -96.918 0.00 0 E +ATOM 20648 O OG1 . THR E . 198 ? 9.557 -46.456 -96.406 -3.21 0 E +ATOM 20649 C CG2 . THR E . 198 ? 8.243 -46.347 -98.395 0.00 0 E +ATOM 20650 N N . CYS E . 199 ? 8.035 -43.802 -94.294 0.00 0 E +ATOM 20651 C CA . CYS E . 199 ? 8.604 -43.699 -92.933 0.00 0 E +ATOM 20652 C C . CYS E . 199 ? 8.347 -44.986 -92.177 0.00 0 E +ATOM 20653 O O . CYS E . 199 ? 7.244 -45.520 -92.241 0.00 0 E +ATOM 20654 C CB . CYS E . 199 ? 8.096 -42.479 -92.135 0.00 0 E +ATOM 20655 S SG . CYS E . 199 ? 6.374 -42.014 -92.421 0.00 0 E +ATOM 20656 N N . GLU E . 200 ? 9.383 -45.493 -91.506 0.00 0 E +ATOM 20657 C CA . GLU E . 200 ? 9.299 -46.683 -90.663 0.00 0 E +ATOM 20658 C C . GLU E . 200 ? 9.477 -46.278 -89.203 0.00 0 E +ATOM 20659 O O . GLU E . 200 ? 10.536 -45.778 -88.816 0.00 0 E +ATOM 20660 C CB . GLU E . 200 ? 10.402 -47.684 -91.012 0.00 0 E +ATOM 20661 C CG . GLU E . 200 ? 10.387 -48.252 -92.423 0.00 0 E +ATOM 20662 C CD . GLU E . 200 ? 11.278 -49.489 -92.569 0.00 0 E +ATOM 20663 O OE1 . GLU E . 200 ? 12.064 -49.784 -91.634 -1.88 0 E +ATOM 20664 O OE2 . GLU E . 200 ? 11.194 -50.171 -93.624 0.00 0 E +ATOM 20665 N N . ALA E . 201 ? 8.454 -46.512 -88.389 0.00 0 E +ATOM 20666 C CA . ALA E . 201 ? 8.542 -46.229 -86.956 0.00 0 E +ATOM 20667 C C . ALA E . 201 ? 8.898 -47.468 -86.143 0.00 0 E +ATOM 20668 O O . ALA E . 201 ? 8.173 -48.462 -86.157 0.00 0 E +ATOM 20669 C CB . ALA E . 201 ? 7.237 -45.632 -86.455 0.00 0 E +ATOM 20670 N N . THR E . 202 ? 10.020 -47.408 -85.442 0.00 0 E +ATOM 20671 C CA . THR E . 202 ? 10.417 -48.492 -84.569 0.00 0 E +ATOM 20672 C C . THR E . 202 ? 10.073 -48.112 -83.133 0.00 0 E +ATOM 20673 O O . THR E . 202 ? 10.881 -47.509 -82.412 -2.14 0 E +ATOM 20674 C CB . THR E . 202 ? 11.917 -48.852 -84.711 0.00 0 E +ATOM 20675 O OG1 . THR E . 202 ? 12.191 -49.269 -86.053 -2.95 0 E +ATOM 20676 C CG2 . THR E . 202 ? 12.302 -49.991 -83.760 0.00 0 E +ATOM 20677 N N . HIS E . 203 ? 8.846 -48.440 -82.745 0.00 0 E +ATOM 20678 C CA . HIS E . 203 ? 8.423 -48.389 -81.354 0.00 0 E +ATOM 20679 C C . HIS E . 203 ? 8.341 -49.812 -80.889 0.00 0 E +ATOM 20680 O O . HIS E . 203 ? 8.261 -50.725 -81.720 -2.14 0 E +ATOM 20681 C CB . HIS E . 203 ? 7.070 -47.703 -81.237 0.00 0 E +ATOM 20682 C CG . HIS E . 203 ? 6.726 -47.271 -79.837 0.00 0 E +ATOM 20683 N ND1 . HIS E . 203 ? 5.519 -47.488 -79.293 0.00 0 E +ATOM 20684 C CD2 . HIS E . 203 ? 7.490 -46.623 -78.864 0.00 0 E +ATOM 20685 C CE1 . HIS E . 203 ? 5.502 -46.997 -78.039 0.00 0 E +ATOM 20686 N NE2 . HIS E . 203 ? 6.711 -46.471 -77.780 -1.09 0 E +ATOM 20687 N N . LYS E . 204 ? 8.363 -50.042 -79.579 0.00 0 E +ATOM 20688 C CA . LYS E . 204 ? 8.389 -51.423 -79.102 0.00 0 E +ATOM 20689 C C . LYS E . 204 ? 7.049 -52.020 -78.646 0.00 0 E +ATOM 20690 O O . LYS E . 204 ? 7.002 -53.002 -77.909 -2.55 0 E +ATOM 20691 C CB . LYS E . 204 ? 9.553 -51.662 -78.142 0.00 0 E +ATOM 20692 C CG . LYS E . 204 ? 10.804 -52.062 -78.915 0.00 0 E +ATOM 20693 C CD . LYS E . 204 ? 12.077 -51.465 -78.342 0.00 0 E +ATOM 20694 C CE . LYS E . 204 ? 13.186 -51.489 -79.381 0.00 0 E +ATOM 20695 N NZ . LYS E . 204 ? 14.460 -50.940 -78.846 0.00 0 E +ATOM 20696 N N . THR E . 205 ? 5.964 -51.429 -79.138 0.00 0 E +ATOM 20697 C CA . THR E . 205 ? 4.640 -52.045 -79.082 0.00 0 E +ATOM 20698 C C . THR E . 205 ? 4.480 -53.012 -80.258 0.00 0 E +ATOM 20699 O O . THR E . 205 ? 3.370 -53.446 -80.576 -0.54 0 E +ATOM 20700 C CB . THR E . 205 ? 3.516 -50.986 -79.142 0.00 0 E +ATOM 20701 O OG1 . THR E . 205 ? 3.615 -50.232 -80.359 0.00 0 E +ATOM 20702 C CG2 . THR E . 205 ? 3.607 -50.052 -77.953 0.00 0 E +ATOM 20703 N N . SER E . 206 ? 5.606 -53.330 -80.898 0.00 0 E +ATOM 20704 C CA . SER E . 206 ? 5.664 -54.151 -82.103 0.00 0 E +ATOM 20705 C C . SER E . 206 ? 7.127 -54.419 -82.422 0.00 0 E +ATOM 20706 O O . SER E . 206 ? 7.987 -53.559 -82.200 -1.07 0 E +ATOM 20707 C CB . SER E . 206 ? 5.013 -53.421 -83.280 0.00 0 E +ATOM 20708 O OG . SER E . 206 ? 5.137 -54.166 -84.479 -0.40 0 E +ATOM 20709 N N . THR E . 207 ? 7.417 -55.608 -82.937 -2.19 0 E +ATOM 20710 C CA . THR E . 207 ? 8.787 -55.933 -83.341 0.00 0 E +ATOM 20711 C C . THR E . 207 ? 9.027 -55.678 -84.825 0.00 0 E +ATOM 20712 O O . THR E . 207 ? 10.156 -55.451 -85.234 -4.69 0 E +ATOM 20713 C CB . THR E . 207 ? 9.187 -57.369 -82.966 0.00 0 E +ATOM 20714 O OG1 . THR E . 207 ? 8.045 -58.230 -83.091 -3.62 0 E +ATOM 20715 C CG2 . THR E . 207 ? 9.708 -57.414 -81.528 0.00 0 E +ATOM 20716 N N . SER E . 208 ? 7.968 -55.716 -85.626 -1.09 0 E +ATOM 20717 C CA . SER E . 208 ? 8.056 -55.254 -87.005 0.00 0 E +ATOM 20718 C C . SER E . 208 ? 7.765 -53.756 -87.024 0.00 0 E +ATOM 20719 O O . SER E . 208 ? 6.933 -53.287 -86.254 0.00 0 E +ATOM 20720 C CB . SER E . 208 ? 7.080 -56.009 -87.916 0.00 0 E +ATOM 20721 O OG . SER E . 208 ? 5.742 -55.619 -87.672 -0.81 0 E +ATOM 20722 N N . PRO E . 209 ? 8.445 -53.002 -87.905 0.00 0 E +ATOM 20723 C CA . PRO E . 209 ? 8.278 -51.552 -87.957 0.00 0 E +ATOM 20724 C C . PRO E . 209 ? 6.854 -51.176 -88.345 0.00 0 E +ATOM 20725 O O . PRO E . 209 ? 6.162 -51.978 -88.970 0.00 0 E +ATOM 20726 C CB . PRO E . 209 ? 9.230 -51.129 -89.082 0.00 0 E +ATOM 20727 C CG . PRO E . 209 ? 10.152 -52.284 -89.283 0.00 0 E +ATOM 20728 C CD . PRO E . 209 ? 9.315 -53.483 -88.990 0.00 0 E +ATOM 20729 N N . ILE E . 210 ? 6.403 -49.985 -87.971 0.00 0 E +ATOM 20730 C CA . ILE E . 210 ? 5.147 -49.518 -88.524 0.00 0 E +ATOM 20731 C C . ILE E . 210 ? 5.450 -48.658 -89.750 0.00 0 E +ATOM 20732 O O . ILE E . 210 ? 6.063 -47.600 -89.627 0.00 0 E +ATOM 20733 C CB . ILE E . 210 ? 4.255 -48.802 -87.496 0.00 0 E +ATOM 20734 C CG1 . ILE E . 210 ? 4.025 -49.713 -86.274 0.00 0 E +ATOM 20735 C CG2 . ILE E . 210 ? 2.936 -48.415 -88.160 0.00 0 E +ATOM 20736 C CD1 . ILE E . 210 ? 3.209 -49.118 -85.134 0.00 0 E +ATOM 20737 N N . VAL E . 211 ? 5.038 -49.140 -90.923 -0.84 0 E +ATOM 20738 C CA . VAL E . 211 ? 5.428 -48.549 -92.204 0.00 0 E +ATOM 20739 C C . VAL E . 211 ? 4.245 -47.959 -92.975 0.00 0 E +ATOM 20740 O O . VAL E . 211 ? 3.376 -48.689 -93.454 -1.88 0 E +ATOM 20741 C CB . VAL E . 211 ? 6.120 -49.587 -93.124 0.00 0 E +ATOM 20742 C CG1 . VAL E . 211 ? 6.616 -48.918 -94.397 0.00 0 E +ATOM 20743 C CG2 . VAL E . 211 ? 7.264 -50.303 -92.408 0.00 0 E +ATOM 20744 N N . LYS E . 212 ? 4.210 -46.640 -93.098 0.00 0 E +ATOM 20745 C CA . LYS E . 212 ? 3.269 -46.003 -94.004 0.00 0 E +ATOM 20746 C C . LYS E . 212 ? 4.048 -45.400 -95.161 0.00 0 E +ATOM 20747 O O . LYS E . 212 ? 5.233 -45.073 -95.025 0.00 0 E +ATOM 20748 C CB . LYS E . 212 ? 2.405 -44.975 -93.281 0.00 0 E +ATOM 20749 C CG . LYS E . 212 ? 1.441 -45.591 -92.270 0.00 0 E +ATOM 20750 C CD . LYS E . 212 ? 0.267 -46.320 -92.922 0.00 0 E +ATOM 20751 C CE . LYS E . 212 ? -0.531 -47.117 -91.892 0.00 0 E +ATOM 20752 N NZ . LYS E . 212 ? -1.632 -47.913 -92.508 0.00 0 E +ATOM 20753 N N . SER E . 213 ? 3.393 -45.260 -96.306 -0.42 0 E +ATOM 20754 C CA . SER E . 213 ? 4.137 -45.173 -97.549 0.00 0 E +ATOM 20755 C C . SER E . 213 ? 3.429 -44.374 -98.650 0.00 0 E +ATOM 20756 O O . SER E . 213 ? 2.209 -44.453 -98.795 -4.02 0 E +ATOM 20757 C CB . SER E . 213 ? 4.449 -46.593 -98.018 0.00 0 E +ATOM 20758 O OG . SER E . 213 ? 5.327 -46.581 -99.113 -1.21 0 E +ATOM 20759 N N . PHE E . 214 ? 4.205 -43.595 -99.407 0.00 0 E +ATOM 20760 C CA . PHE E . 214 ? 3.678 -42.810-100.520 0.00 0 E +ATOM 20761 C C . PHE E . 214 ? 4.437 -43.121-101.805 0.00 0 E +ATOM 20762 O O . PHE E . 214 ? 5.663 -43.179-101.821 0.00 0 E +ATOM 20763 C CB . PHE E . 214 ? 3.702 -41.301-100.227 0.00 0 E +ATOM 20764 C CG . PHE E . 214 ? 3.187 -40.454-101.367 0.00 0 E +ATOM 20765 C CD1 . PHE E . 214 ? 1.825 -40.412-101.674 0.00 0 E +ATOM 20766 C CD2 . PHE E . 214 ? 4.061 -39.700-102.150 0.00 0 E +ATOM 20767 C CE1 . PHE E . 214 ? 1.344 -39.634-102.736 0.00 0 E +ATOM 20768 C CE2 . PHE E . 214 ? 3.585 -38.923-103.214 0.00 0 E +ATOM 20769 C CZ . PHE E . 214 ? 2.225 -38.894-103.510 0.00 0 E +ATOM 20770 N N . ASN E . 215 ? 3.683 -43.322-102.878 0.00 0 E +ATOM 20771 C CA . ASN E . 215 ? 4.244 -43.626-104.174 0.00 0 E +ATOM 20772 C C . ASN E . 215 ? 3.822 -42.575-105.171 0.00 0 E +ATOM 20773 O O . ASN E . 215 ? 2.627 -42.384-105.436 -1.07 0 E +ATOM 20774 C CB . ASN E . 215 ? 3.792 -45.004-104.621 0.00 0 E +ATOM 20775 C CG . ASN E . 215 ? 4.463 -46.108-103.836 0.00 0 E +ATOM 20776 O OD1 . ASN E . 215 ? 5.685 -46.114-103.670 -3.21 0 E +ATOM 20777 N ND2 . ASN E . 215 ? 3.669 -47.059-103.355 0.00 0 E +ATOM 20778 N N . ARG E . 216 ? 4.814 -41.895-105.727 0.00 0 E +ATOM 20779 C CA . ARG E . 216 ? 4.570 -40.703-106.503 0.00 0 E +ATOM 20780 C C . ARG E . 216 ? 3.742 -40.997-107.746 0.00 0 E +ATOM 20781 O O . ARG E . 216 ? 2.867 -40.213-108.115 -1.62 0 E +ATOM 20782 C CB . ARG E . 216 ? 5.896 -40.025-106.850 0.00 0 E +ATOM 20783 C CG . ARG E . 216 ? 5.823 -38.510-106.944 0.00 0 E +ATOM 20784 C CD . ARG E . 216 ? 7.207 -37.914-107.062 0.00 0 E +ATOM 20785 N NE . ARG E . 216 ? 8.003 -38.646-108.034 0.00 0 E +ATOM 20786 C CZ . ARG E . 216 ? 7.931 -38.467-109.351 0.00 0 E +ATOM 20787 N NH1 . ARG E . 216 ? 7.101 -37.556-109.860 0.00 0 E +ATOM 20788 N NH2 . ARG E . 216 ? 8.694 -39.202-110.158 -2.35 0 E +ATOM 20789 N N . ASN E . 217 ? 3.998 -42.148-108.358 0.00 0 E +ATOM 20790 C CA . ASN E . 217 ? 3.360 -42.535-109.614 0.00 0 E +ATOM 20791 C C . ASN E . 217 ? 2.111 -43.395-109.482 0.00 0 E +ATOM 20792 O O . ASN E . 217 ? 1.501 -43.767-110.478 -2.95 0 E +ATOM 20793 C CB . ASN E . 217 ? 4.377 -43.245-110.497 0.00 0 E +ATOM 20794 C CG . ASN E . 217 ? 5.564 -42.365-110.831 0.00 0 E +ATOM 20795 O OD1 . ASN E . 217 ? 6.699 -42.691-110.479 -2.95 0 E +ATOM 20796 N ND2 . ASN E . 217 ? 5.308 -41.237-111.499 0.00 0 E +ATOM 20797 N N . GLU E . 218 ? 1.726 -43.712-108.256 -1.09 0 E +ATOM 20798 C CA . GLU E . 218 ? 0.540 -44.513-108.020 0.00 0 E +ATOM 20799 C C . GLU E . 218 ? -0.693 -43.673-108.302 0.00 0 E +ATOM 20800 O O . GLU E . 218 ? -0.736 -42.507-107.934 -4.29 0 E +ATOM 20801 C CB . GLU E . 218 ? 0.534 -45.007-106.580 0.00 0 E +ATOM 20802 C CG . GLU E . 218 ? -0.745 -45.701-106.161 0.00 0 E +ATOM 20803 C CD . GLU E . 218 ? -0.638 -46.301-104.786 0.00 0 E +ATOM 20804 O OE1 . GLU E . 218 ? 0.483 -46.317-104.234 -4.02 0 E +ATOM 20805 O OE2 . GLU E . 218 ? -1.674 -46.752-104.257 -1.62 0 E +ATOM 20806 N N . CYS E . 219 ? -1.691 -44.250-108.959 0.00 0 E +ATOM 20807 C CA . CYS E . 219 ? -2.881 -43.473-109.266 0.00 0 E +ATOM 20808 C C . CYS E . 219 ? -4.198 -44.189-109.027 0.00 0 E +ATOM 20809 O O . CYS E . 219 ? -4.658 -44.927-109.879 -0.14 0 E +ATOM 20810 C CB . CYS E . 219 ? -2.819 -42.943-110.692 0.00 0 E +ATOM 20811 S SG . CYS E . 219 ? -3.836 -41.470-110.855 0.00 0 E +ATOM 20812 N N . GLN F . 1 ? 1.687 -10.254 -53.277 -0.59 0 F +ATOM 20813 C CA . GLN F . 1 ? 2.275 -8.949 -53.668 0.00 0 F +ATOM 20814 C C . GLN F . 1 ? 3.753 -8.987 -54.109 0.00 0 F +ATOM 20815 O O . GLN F . 1 ? 4.175 -8.116 -54.878 -3.21 0 F +ATOM 20816 C CB . GLN F . 1 ? 2.082 -7.930 -52.551 0.00 0 F +ATOM 20817 C CG . GLN F . 1 ? 0.768 -7.177 -52.640 0.00 0 F +ATOM 20818 C CD . GLN F . 1 ? 0.608 -6.133 -51.542 0.00 0 F +ATOM 20819 O OE1 . GLN F . 1 ? 1.471 -5.981 -50.669 -1.88 0 F +ATOM 20820 N NE2 . GLN F . 1 ? -0.508 -5.405 -51.580 0.00 0 F +ATOM 20821 N N . VAL F . 2 ? 4.538 -9.963 -53.639 -3.28 0 F +ATOM 20822 C CA . VAL F . 2 ? 5.968 -10.047 -54.028 0.00 0 F +ATOM 20823 C C . VAL F . 2 ? 6.154 -10.521 -55.484 0.00 0 F +ATOM 20824 O O . VAL F . 2 ? 5.944 -11.699 -55.788 -0.81 0 F +ATOM 20825 C CB . VAL F . 2 ? 6.807 -10.912 -53.051 0.00 0 F +ATOM 20826 C CG1 . VAL F . 2 ? 8.193 -11.180 -53.619 0.00 0 F +ATOM 20827 C CG2 . VAL F . 2 ? 6.944 -10.224 -51.704 0.00 0 F +ATOM 20828 N N . HIS F . 3 ? 6.560 -9.601 -56.367 0.00 0 F +ATOM 20829 C CA . HIS F . 3 ? 6.559 -9.847 -57.817 0.00 0 F +ATOM 20830 C C . HIS F . 3 ? 7.735 -9.282 -58.557 0.00 0 F +ATOM 20831 O O . HIS F . 3 ? 8.148 -8.147 -58.313 0.00 0 F +ATOM 20832 C CB . HIS F . 3 ? 5.268 -9.321 -58.447 0.00 0 F +ATOM 20833 C CG . HIS F . 3 ? 5.146 -9.624 -59.925 0.00 0 F +ATOM 20834 N ND1 . HIS F . 3 ? 4.949 -10.869 -60.395 -1.26 0 F +ATOM 20835 C CD2 . HIS F . 3 ? 5.221 -8.792 -61.038 0.00 0 F +ATOM 20836 C CE1 . HIS F . 3 ? 4.897 -10.839 -61.737 0.00 0 F +ATOM 20837 N NE2 . HIS F . 3 ? 5.063 -9.567 -62.129 0.00 0 F +ATOM 20838 N N . LEU F . 4 ? 8.258 -10.073 -59.493 0.00 0 F +ATOM 20839 C CA . LEU F . 4 ? 9.337 -9.646 -60.395 0.00 0 F +ATOM 20840 C C . LEU F . 4 ? 8.901 -9.613 -61.869 0.00 0 F +ATOM 20841 O O . LEU F . 4 ? 8.792 -10.670 -62.497 0.00 0 F +ATOM 20842 C CB . LEU F . 4 ? 10.543 -10.581 -60.260 0.00 0 F +ATOM 20843 C CG . LEU F . 4 ? 11.339 -10.527 -58.966 0.00 0 F +ATOM 20844 C CD1 . LEU F . 4 ? 12.358 -11.648 -58.962 0.00 0 F +ATOM 20845 C CD2 . LEU F . 4 ? 12.025 -9.177 -58.813 0.00 0 F +ATOM 20846 N N . GLN F . 5 ? 8.681 -8.414 -62.422 0.00 0 F +ATOM 20847 C CA . GLN F . 5 ? 8.172 -8.268 -63.801 0.00 0 F +ATOM 20848 C C . GLN F . 5 ? 9.256 -7.975 -64.842 0.00 0 F +ATOM 20849 O O . GLN F . 5 ? 9.763 -6.860 -64.907 -0.14 0 F +ATOM 20850 C CB . GLN F . 5 ? 7.051 -7.213 -63.859 0.00 0 F +ATOM 20851 C CG . GLN F . 5 ? 6.467 -6.928 -65.242 0.00 0 F +ATOM 20852 C CD . GLN F . 5 ? 5.953 -8.168 -65.965 0.00 0 F +ATOM 20853 O OE1 . GLN F . 5 ? 5.510 -9.135 -65.345 0.00 0 F +ATOM 20854 N NE2 . GLN F . 5 ? 6.007 -8.138 -67.291 0.00 0 F +ATOM 20855 N N . GLN F . 6 ? 9.584 -8.974 -65.662 0.00 0 F +ATOM 20856 C CA . GLN F . 6 ? 10.655 -8.859 -66.664 0.00 0 F +ATOM 20857 C C . GLN F . 6 ? 10.169 -8.285 -67.985 0.00 0 F +ATOM 20858 O O . GLN F . 6 ? 8.995 -8.415 -68.333 0.00 0 F +ATOM 20859 C CB . GLN F . 6 ? 11.305 -10.222 -66.941 0.00 0 F +ATOM 20860 C CG . GLN F . 6 ? 11.789 -10.952 -65.705 0.00 0 F +ATOM 20861 C CD . GLN F . 6 ? 12.814 -12.024 -66.006 0.00 0 F +ATOM 20862 O OE1 . GLN F . 6 ? 13.693 -11.844 -66.848 0.00 0 F +ATOM 20863 N NE2 . GLN F . 6 ? 12.722 -13.142 -65.300 0.00 0 F +ATOM 20864 N N . SER F . 7 ? 11.096 -7.680 -68.728 0.00 0 F +ATOM 20865 C CA . SER F . 7 ? 10.832 -7.115 -70.061 0.00 0 F +ATOM 20866 C C . SER F . 7 ? 10.513 -8.175 -71.123 0.00 0 F +ATOM 20867 O O . SER F . 7 ? 11.042 -9.293 -71.071 0.00 0 F +ATOM 20868 C CB . SER F . 7 ? 12.031 -6.283 -70.511 0.00 0 F +ATOM 20869 O OG . SER F . 7 ? 13.238 -6.997 -70.306 0.00 0 F +ATOM 20870 N N . GLY F . 8 ? 9.662 -7.799 -72.088 -0.84 0 F +ATOM 20871 C CA . GLY F . 8 ? 9.198 -8.678 -73.188 0.00 0 F +ATOM 20872 C C . GLY F . 8 ? 10.257 -9.308 -74.086 0.00 0 F +ATOM 20873 O O . GLY F . 8 ? 11.452 -9.021 -73.958 -1.07 0 F +ATOM 20874 N N . ALA F . 9 ? 9.819 -10.174 -75.000 0.00 0 F +ATOM 20875 C CA . ALA F . 9 ? 10.752 -10.941 -75.845 0.00 0 F +ATOM 20876 C C . ALA F . 9 ? 11.537 -10.081 -76.857 0.00 0 F +ATOM 20877 O O . ALA F . 9 ? 10.962 -9.238 -77.548 0.00 0 F +ATOM 20878 C CB . ALA F . 9 ? 10.020 -12.071 -76.546 0.00 0 F +ATOM 20879 N N . GLU F . 10 ? 12.847 -10.308 -76.940 0.00 0 F +ATOM 20880 C CA . GLU F . 10 ? 13.708 -9.534 -77.832 0.00 0 F +ATOM 20881 C C . GLU F . 10 ? 14.388 -10.336 -78.952 0.00 0 F +ATOM 20882 O O . GLU F . 10 ? 14.815 -11.474 -78.751 0.00 0 F +ATOM 20883 C CB . GLU F . 10 ? 14.747 -8.760 -77.030 0.00 0 F +ATOM 20884 C CG . GLU F . 10 ? 14.174 -7.549 -76.322 0.00 0 F +ATOM 20885 C CD . GLU F . 10 ? 15.252 -6.589 -75.875 0.00 0 F +ATOM 20886 O OE1 . GLU F . 10 ? 15.807 -5.871 -76.734 0.00 0 F +ATOM 20887 O OE2 . GLU F . 10 ? 15.548 -6.553 -74.663 -0.14 0 F +ATOM 20888 N N . LEU F . 11 ? 14.494 -9.700 -80.123 -2.19 0 F +ATOM 20889 C CA . LEU F . 11 ? 15.019 -10.308 -81.352 0.00 0 F +ATOM 20890 C C . LEU F . 11 ? 16.221 -9.504 -81.844 0.00 0 F +ATOM 20891 O O . LEU F . 11 ? 16.072 -8.341 -82.218 0.00 0 F +ATOM 20892 C CB . LEU F . 11 ? 13.920 -10.346 -82.428 0.00 0 F +ATOM 20893 C CG . LEU F . 11 ? 12.546 -10.906 -81.998 0.00 0 F +ATOM 20894 C CD1 . LEU F . 11 ? 11.394 -10.381 -82.846 0.00 0 F +ATOM 20895 C CD2 . LEU F . 11 ? 12.554 -12.427 -81.978 0.00 0 F +ATOM 20896 N N . MET F . 12 ? 17.400 -10.131 -81.843 0.00 0 F +ATOM 20897 C CA . MET F . 12 ? 18.677 -9.441 -82.064 0.00 0 F +ATOM 20898 C C . MET F . 12 ? 19.532 -10.053 -83.181 0.00 0 F +ATOM 20899 O O . MET F . 12 ? 19.323 -11.199 -83.560 -1.07 0 F +ATOM 20900 C CB . MET F . 12 ? 19.497 -9.426 -80.763 0.00 0 F +ATOM 20901 C CG . MET F . 12 ? 18.890 -8.686 -79.572 0.00 0 F +ATOM 20902 S SD . MET F . 12 ? 18.167 -7.063 -79.905 0.00 0 F +ATOM 20903 C CE . MET F . 12 ? 19.517 -6.200 -80.726 0.00 0 F +ATOM 20904 N N . LYS F . 13 ? 20.510 -9.302 -83.689 0.00 0 F +ATOM 20905 C CA . LYS F . 13 ? 21.408 -9.814 -84.734 0.00 0 F +ATOM 20906 C C . LYS F . 13 ? 22.795 -10.168 -84.199 0.00 0 F +ATOM 20907 O O . LYS F . 13 ? 23.310 -9.489 -83.316 -1.07 0 F +ATOM 20908 C CB . LYS F . 13 ? 21.522 -8.831 -85.908 0.00 0 F +ATOM 20909 C CG . LYS F . 13 ? 20.182 -8.264 -86.353 0.00 0 F +ATOM 20910 C CD . LYS F . 13 ? 20.001 -8.252 -87.865 0.00 0 F +ATOM 20911 C CE . LYS F . 13 ? 18.575 -7.834 -88.208 0.00 0 F +ATOM 20912 N NZ . LYS F . 13 ? 18.160 -8.246 -89.576 -1.01 0 F +ATOM 20913 N N . PRO F . 14 ? 23.405 -11.236 -84.744 0.00 0 F +ATOM 20914 C CA . PRO F . 14 ? 24.720 -11.747 -84.315 0.00 0 F +ATOM 20915 C C . PRO F . 14 ? 25.803 -10.678 -84.238 0.00 0 F +ATOM 20916 O O . PRO F . 14 ? 26.270 -10.198 -85.273 -1.88 0 F +ATOM 20917 C CB . PRO F . 14 ? 25.084 -12.776 -85.400 0.00 0 F +ATOM 20918 C CG . PRO F . 14 ? 24.032 -12.656 -86.462 0.00 0 F +ATOM 20919 C CD . PRO F . 14 ? 22.820 -12.075 -85.804 0.00 0 F +ATOM 20920 N N . GLY F . 15 ? 26.204 -10.321 -83.020 0.00 0 F +ATOM 20921 C CA . GLY F . 15 ? 27.213 -9.279 -82.806 0.00 0 F +ATOM 20922 C C . GLY F . 15 ? 26.679 -8.023 -82.126 0.00 0 F +ATOM 20923 O O . GLY F . 15 ? 27.455 -7.233 -81.582 0.00 0 F +ATOM 20924 N N . ALA F . 16 ? 25.359 -7.830 -82.161 -0.42 0 F +ATOM 20925 C CA . ALA F . 16 ? 24.718 -6.764 -81.388 0.00 0 F +ATOM 20926 C C . ALA F . 16 ? 24.817 -6.963 -79.860 0.00 0 F +ATOM 20927 O O . ALA F . 16 ? 25.580 -7.819 -79.353 0.00 0 F +ATOM 20928 C CB . ALA F . 16 ? 23.265 -6.597 -81.805 0.00 0 F +ATOM 20929 N N . SER F . 17 ? 24.055 -6.145 -79.135 -2.61 0 F +ATOM 20930 C CA . SER F . 17 ? 23.997 -6.224 -77.685 0.00 0 F +ATOM 20931 C C . SER F . 17 ? 22.595 -5.843 -77.224 0.00 0 F +ATOM 20932 O O . SER F . 17 ? 21.881 -5.132 -77.942 0.00 0 F +ATOM 20933 C CB . SER F . 17 ? 25.059 -5.327 -77.044 0.00 0 F +ATOM 20934 O OG . SER F . 17 ? 24.524 -4.062 -76.711 -3.35 0 F +ATOM 20935 N N . VAL F . 18 ? 22.213 -6.311 -76.031 0.00 0 F +ATOM 20936 C CA . VAL F . 18 ? 20.840 -6.149 -75.528 0.00 0 F +ATOM 20937 C C . VAL F . 18 ? 20.762 -5.835 -74.028 0.00 0 F +ATOM 20938 O O . VAL F . 18 ? 21.610 -6.293 -73.257 0.00 0 F +ATOM 20939 C CB . VAL F . 18 ? 19.997 -7.401 -75.859 0.00 0 F +ATOM 20940 C CG1 . VAL F . 18 ? 20.397 -8.587 -74.982 0.00 0 F +ATOM 20941 C CG2 . VAL F . 18 ? 18.513 -7.095 -75.755 0.00 0 F +ATOM 20942 N N . LYS F . 19 ? 19.746 -5.059 -73.632 -3.45 0 F +ATOM 20943 C CA . LYS F . 19 ? 19.499 -4.748 -72.220 0.00 0 F +ATOM 20944 C C . LYS F . 19 ? 18.163 -5.276 -71.692 0.00 0 F +ATOM 20945 O O . LYS F . 19 ? 17.100 -4.734 -72.021 -1.21 0 F +ATOM 20946 C CB . LYS F . 19 ? 19.578 -3.244 -71.973 0.00 0 F +ATOM 20947 C CG . LYS F . 19 ? 19.702 -2.887 -70.499 0.00 0 F +ATOM 20948 C CD . LYS F . 19 ? 20.156 -1.453 -70.279 0.00 0 F +ATOM 20949 C CE . LYS F . 19 ? 21.100 -1.386 -69.088 0.00 0 F +ATOM 20950 N NZ . LYS F . 19 ? 21.296 -0.007 -68.569 -3.45 0 F +ATOM 20951 N N . ILE F . 20 ? 18.235 -6.320 -70.856 0.00 0 F +ATOM 20952 C CA . ILE F . 20 ? 17.054 -6.943 -70.225 0.00 0 F +ATOM 20953 C C . ILE F . 20 ? 16.808 -6.304 -68.864 0.00 0 F +ATOM 20954 O O . ILE F . 20 ? 17.754 -6.087 -68.101 0.00 0 F +ATOM 20955 C CB . ILE F . 20 ? 17.242 -8.469 -69.997 0.00 0 F +ATOM 20956 C CG1 . ILE F . 20 ? 17.763 -9.187 -71.252 0.00 0 F +ATOM 20957 C CG2 . ILE F . 20 ? 15.950 -9.114 -69.498 0.00 0 F +ATOM 20958 C CD1 . ILE F . 20 ? 16.776 -9.261 -72.403 0.00 0 F +ATOM 20959 N N . SER F . 21 ? 15.544 -6.019 -68.556 0.00 0 F +ATOM 20960 C CA . SER F . 21 ? 15.173 -5.477 -67.245 0.00 0 F +ATOM 20961 C C . SER F . 21 ? 14.245 -6.403 -66.439 0.00 0 F +ATOM 20962 O O . SER F . 21 ? 13.578 -7.288 -66.999 0.00 0 F +ATOM 20963 C CB . SER F . 21 ? 14.529 -4.108 -67.395 0.00 0 F +ATOM 20964 O OG . SER F . 21 ? 13.189 -4.247 -67.816 -1.62 0 F +ATOM 20965 N N . CYS F . 22 ? 14.217 -6.163 -65.125 0.00 0 F +ATOM 20966 C CA . CYS F . 22 ? 13.481 -6.948 -64.140 0.00 0 F +ATOM 20967 C C . CYS F . 22 ? 13.029 -5.966 -63.076 0.00 0 F +ATOM 20968 O O . CYS F . 22 ? 13.864 -5.418 -62.375 0.00 0 F +ATOM 20969 C CB . CYS F . 22 ? 14.441 -7.964 -63.521 0.00 0 F +ATOM 20970 S SG . CYS F . 22 ? 13.870 -8.949 -62.105 0.00 0 F +ATOM 20971 N N . LYS F . 23 ? 11.727 -5.721 -62.950 0.00 0 F +ATOM 20972 C CA . LYS F . 23 ? 11.255 -4.791 -61.920 0.00 0 F +ATOM 20973 C C . LYS F . 23 ? 10.696 -5.503 -60.699 0.00 0 F +ATOM 20974 O O . LYS F . 23 ? 9.910 -6.444 -60.835 0.00 0 F +ATOM 20975 C CB . LYS F . 23 ? 10.228 -3.791 -62.464 0.00 0 F +ATOM 20976 C CG . LYS F . 23 ? 10.065 -2.557 -61.572 0.00 0 F +ATOM 20977 C CD . LYS F . 23 ? 9.110 -1.510 -62.135 0.00 0 F +ATOM 20978 C CE . LYS F . 23 ? 7.672 -1.726 -61.674 0.00 0 F +ATOM 20979 N NZ . LYS F . 23 ? 7.038 -2.943 -62.269 0.00 0 F +ATOM 20980 N N . ALA F . 24 ? 11.090 -5.027 -59.516 0.00 0 F +ATOM 20981 C CA . ALA F . 24 ? 10.696 -5.620 -58.232 0.00 0 F +ATOM 20982 C C . ALA F . 24 ? 9.680 -4.788 -57.460 0.00 0 F +ATOM 20983 O O . ALA F . 24 ? 9.919 -3.616 -57.166 -1.07 0 F +ATOM 20984 C CB . ALA F . 24 ? 11.919 -5.844 -57.367 0.00 0 F +ATOM 20985 N N . THR F . 25 ? 8.552 -5.411 -57.126 0.00 0 F +ATOM 20986 C CA . THR F . 25 ? 7.548 -4.802 -56.261 0.00 0 F +ATOM 20987 C C . THR F . 25 ? 7.250 -5.740 -55.089 0.00 0 F +ATOM 20988 O O . THR F . 25 ? 7.694 -6.897 -55.082 0.00 0 F +ATOM 20989 C CB . THR F . 25 ? 6.240 -4.499 -57.021 0.00 0 F +ATOM 20990 O OG1 . THR F . 25 ? 5.642 -5.721 -57.470 -2.55 0 F +ATOM 20991 C CG2 . THR F . 25 ? 6.506 -3.601 -58.208 0.00 0 F +ATOM 20992 N N . GLY F . 26 ? 6.505 -5.240 -54.104 0.00 0 F +ATOM 20993 C CA . GLY F . 26 ? 6.065 -6.058 -52.973 0.00 0 F +ATOM 20994 C C . GLY F . 26 ? 7.062 -6.261 -51.835 0.00 0 F +ATOM 20995 O O . GLY F . 26 ? 6.759 -6.935 -50.845 -0.14 0 F +ATOM 20996 N N . TYR F . 27 ? 8.254 -5.695 -51.966 -1.09 0 F +ATOM 20997 C CA . TYR F . 27 ? 9.270 -5.852 -50.945 0.00 0 F +ATOM 20998 C C . TYR F . 27 ? 10.272 -4.751 -51.118 0.00 0 F +ATOM 20999 O O . TYR F . 27 ? 10.232 -4.045 -52.122 -1.21 0 F +ATOM 21000 C CB . TYR F . 27 ? 9.954 -7.216 -51.049 0.00 0 F +ATOM 21001 C CG . TYR F . 27 ? 10.984 -7.376 -52.165 0.00 0 F +ATOM 21002 C CD1 . TYR F . 27 ? 12.350 -7.123 -51.931 0.00 0 F +ATOM 21003 C CD2 . TYR F . 27 ? 10.601 -7.821 -53.441 0.00 0 F +ATOM 21004 C CE1 . TYR F . 27 ? 13.288 -7.289 -52.940 0.00 0 F +ATOM 21005 C CE2 . TYR F . 27 ? 11.537 -7.989 -54.446 0.00 0 F +ATOM 21006 C CZ . TYR F . 27 ? 12.871 -7.725 -54.188 0.00 0 F +ATOM 21007 O OH . TYR F . 27 ? 13.793 -7.900 -55.178 0.00 0 F +ATOM 21008 N N . THR F . 28 ? 11.175 -4.594 -50.156 0.00 0 F +ATOM 21009 C CA . THR F . 28 ? 12.101 -3.485 -50.256 0.00 0 F +ATOM 21010 C C . THR F . 28 ? 13.333 -3.872 -51.080 0.00 0 F +ATOM 21011 O O . THR F . 28 ? 14.207 -4.635 -50.648 0.00 0 F +ATOM 21012 C CB . THR F . 28 ? 12.385 -2.757 -48.910 0.00 0 F +ATOM 21013 O OG1 . THR F . 28 ? 13.458 -3.388 -48.217 0.00 0 F +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F +ATOM 21015 N N . PHE F . 29 ? 13.347 -3.317 -52.292 -3.70 0 F +ATOM 21016 C CA . PHE F . 29 ? 14.319 -3.601 -53.336 0.00 0 F +ATOM 21017 C C . PHE F . 29 ? 15.758 -3.788 -52.867 0.00 0 F +ATOM 21018 O O . PHE F . 29 ? 16.420 -4.740 -53.286 0.00 0 F +ATOM 21019 C CB . PHE F . 29 ? 14.240 -2.515 -54.403 0.00 0 F +ATOM 21020 C CG . PHE F . 29 ? 14.982 -2.843 -55.663 0.00 0 F +ATOM 21021 C CD1 . PHE F . 29 ? 14.761 -4.048 -56.326 0.00 0 F +ATOM 21022 C CD2 . PHE F . 29 ? 15.886 -1.938 -56.208 0.00 0 F +ATOM 21023 C CE1 . PHE F . 29 ? 15.435 -4.344 -57.496 0.00 0 F +ATOM 21024 C CE2 . PHE F . 29 ? 16.566 -2.231 -57.382 0.00 0 F +ATOM 21025 C CZ . PHE F . 29 ? 16.343 -3.440 -58.022 0.00 0 F +ATOM 21026 N N . THR F . 30 ? 16.234 -2.908 -51.989 0.00 0 F +ATOM 21027 C CA . THR F . 30 ? 17.676 -2.872 -51.684 0.00 0 F +ATOM 21028 C C . THR F . 30 ? 18.146 -3.833 -50.591 0.00 0 F +ATOM 21029 O O . THR F . 30 ? 19.294 -3.742 -50.144 -0.40 0 F +ATOM 21030 C CB . THR F . 30 ? 18.177 -1.457 -51.334 0.00 0 F +ATOM 21031 O OG1 . THR F . 30 ? 17.558 -1.021 -50.120 -2.28 0 F +ATOM 21032 C CG2 . THR F . 30 ? 17.862 -0.492 -52.452 0.00 0 F +ATOM 21033 N N . SER F . 31 ? 17.276 -4.752 -50.173 0.00 0 F +ATOM 21034 C CA . SER F . 31 ? 17.651 -5.694 -49.126 0.00 0 F +ATOM 21035 C C . SER F . 31 ? 17.923 -7.107 -49.639 0.00 0 F +ATOM 21036 O O . SER F . 31 ? 18.598 -7.892 -48.969 0.00 0 F +ATOM 21037 C CB . SER F . 31 ? 16.627 -5.689 -47.993 0.00 0 F +ATOM 21038 O OG . SER F . 31 ? 15.325 -5.680 -48.513 -1.07 0 F +ATOM 21039 N N . TYR F . 32 ? 17.420 -7.418 -50.830 0.00 0 F +ATOM 21040 C CA . TYR F . 32 ? 17.698 -8.701 -51.477 0.00 0 F +ATOM 21041 C C . TYR F . 32 ? 18.563 -8.570 -52.726 0.00 0 F +ATOM 21042 O O . TYR F . 32 ? 18.307 -7.718 -53.585 0.00 0 F +ATOM 21043 C CB . TYR F . 32 ? 16.397 -9.371 -51.896 0.00 0 F +ATOM 21044 C CG . TYR F . 32 ? 15.519 -9.843 -50.774 0.00 0 F +ATOM 21045 C CD1 . TYR F . 32 ? 14.803 -8.942 -49.995 0.00 0 F +ATOM 21046 C CD2 . TYR F . 32 ? 15.379 -11.201 -50.512 0.00 0 F +ATOM 21047 C CE1 . TYR F . 32 ? 13.988 -9.386 -48.971 0.00 0 F +ATOM 21048 C CE2 . TYR F . 32 ? 14.559 -11.652 -49.498 0.00 0 F +ATOM 21049 C CZ . TYR F . 32 ? 13.876 -10.741 -48.729 0.00 0 F +ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F +ATOM 21051 N N . TRP F . 33 ? 19.564 -9.441 -52.839 0.00 0 F +ATOM 21052 C CA . TRP F . 33 ? 20.297 -9.621 -54.095 0.00 0 F +ATOM 21053 C C . TRP F . 33 ? 19.351 -10.024 -55.178 0.00 0 F +ATOM 21054 O O . TRP F . 33 ? 18.368 -10.737 -54.925 0.00 0 F +ATOM 21055 C CB . TRP F . 33 ? 21.367 -10.702 -53.977 0.00 0 F +ATOM 21056 C CG . TRP F . 33 ? 22.402 -10.397 -52.938 0.00 0 F +ATOM 21057 C CD1 . TRP F . 33 ? 22.318 -10.622 -51.569 0.00 0 F +ATOM 21058 C CD2 . TRP F . 33 ? 23.720 -9.785 -53.146 0.00 0 F +ATOM 21059 N NE1 . TRP F . 33 ? 23.456 -10.199 -50.935 0.00 0 F +ATOM 21060 C CE2 . TRP F . 33 ? 24.340 -9.690 -51.820 0.00 0 F +ATOM 21061 C CE3 . TRP F . 33 ? 24.429 -9.329 -54.258 0.00 0 F +ATOM 21062 C CZ2 . TRP F . 33 ? 25.610 -9.161 -51.638 0.00 0 F +ATOM 21063 C CZ3 . TRP F . 33 ? 25.710 -8.792 -54.056 0.00 0 F +ATOM 21064 C CH2 . TRP F . 33 ? 26.283 -8.715 -52.777 0.00 0 F +ATOM 21065 N N . ILE F . 34 ? 19.639 -9.546 -56.388 0.00 0 F +ATOM 21066 C CA . ILE F . 34 ? 19.000 -10.057 -57.581 0.00 0 F +ATOM 21067 C C . ILE F . 34 ? 19.902 -11.074 -58.255 0.00 0 F +ATOM 21068 O O . ILE F . 34 ? 21.100 -10.869 -58.352 0.00 0 F +ATOM 21069 C CB . ILE F . 34 ? 18.522 -8.923 -58.502 0.00 0 F +ATOM 21070 C CG1 . ILE F . 34 ? 17.039 -8.689 -58.208 0.00 0 F +ATOM 21071 C CG2 . ILE F . 34 ? 18.729 -9.257 -59.977 0.00 0 F +ATOM 21072 C CD1 . ILE F . 34 ? 16.542 -7.316 -58.561 0.00 0 F +ATOM 21073 N N . GLU F . 35 ? 19.318 -12.189 -58.675 0.00 0 F +ATOM 21074 C CA . GLU F . 35 ? 20.067 -13.284 -59.292 0.00 0 F +ATOM 21075 C C . GLU F . 35 ? 19.745 -13.383 -60.775 0.00 0 F +ATOM 21076 O O . GLU F . 35 ? 18.593 -13.199 -61.179 0.00 0 F +ATOM 21077 C CB . GLU F . 35 ? 19.708 -14.605 -58.624 0.00 0 F +ATOM 21078 C CG . GLU F . 35 ? 19.870 -14.597 -57.126 0.00 0 F +ATOM 21079 C CD . GLU F . 35 ? 21.319 -14.658 -56.707 0.00 0 F +ATOM 21080 O OE1 . GLU F . 35 ? 22.083 -15.484 -57.260 0.00 0 F +ATOM 21081 O OE2 . GLU F . 35 ? 21.691 -13.879 -55.811 0.00 0 F +ATOM 21082 N N . TRP F . 36 ? 20.755 -13.680 -61.585 0.00 0 F +ATOM 21083 C CA . TRP F . 36 ? 20.534 -13.832 -63.014 0.00 0 F +ATOM 21084 C C . TRP F . 36 ? 20.831 -15.232 -63.438 0.00 0 F +ATOM 21085 O O . TRP F . 36 ? 21.946 -15.725 -63.208 0.00 0 F +ATOM 21086 C CB . TRP F . 36 ? 21.373 -12.820 -63.781 0.00 0 F +ATOM 21087 C CG . TRP F . 36 ? 20.821 -11.419 -63.634 0.00 0 F +ATOM 21088 C CD1 . TRP F . 36 ? 21.307 -10.388 -62.831 0.00 0 F +ATOM 21089 C CD2 . TRP F . 36 ? 19.610 -10.864 -64.271 0.00 0 F +ATOM 21090 N NE1 . TRP F . 36 ? 20.522 -9.266 -62.949 0.00 0 F +ATOM 21091 C CE2 . TRP F . 36 ? 19.491 -9.487 -63.796 0.00 0 F +ATOM 21092 C CE3 . TRP F . 36 ? 18.668 -11.351 -65.158 0.00 0 F +ATOM 21093 C CZ2 . TRP F . 36 ? 18.462 -8.662 -64.201 0.00 0 F +ATOM 21094 C CZ3 . TRP F . 36 ? 17.637 -10.503 -65.562 0.00 0 F +ATOM 21095 C CH2 . TRP F . 36 ? 17.533 -9.195 -65.087 0.00 0 F +ATOM 21096 N N . VAL F . 37 ? 19.843 -15.898 -64.040 0.00 0 F +ATOM 21097 C CA . VAL F . 37 ? 20.038 -17.273 -64.546 0.00 0 F +ATOM 21098 C C . VAL F . 37 ? 19.702 -17.451 -66.044 0.00 0 F +ATOM 21099 O O . VAL F . 37 ? 18.697 -16.918 -66.551 0.00 0 F +ATOM 21100 C CB . VAL F . 37 ? 19.279 -18.326 -63.696 0.00 0 F +ATOM 21101 C CG1 . VAL F . 37 ? 19.587 -19.737 -64.172 0.00 0 F +ATOM 21102 C CG2 . VAL F . 37 ? 19.648 -18.198 -62.227 0.00 0 F +ATOM 21103 N N . LYS F . 38 ? 20.548 -18.222 -66.729 0.00 0 F +ATOM 21104 C CA . LYS F . 38 ? 20.394 -18.513 -68.155 0.00 0 F +ATOM 21105 C C . LYS F . 38 ? 19.896 -19.931 -68.387 0.00 0 F +ATOM 21106 O O . LYS F . 38 ? 20.460 -20.883 -67.843 -2.14 0 F +ATOM 21107 C CB . LYS F . 38 ? 21.739 -18.319 -68.873 0.00 0 F +ATOM 21108 C CG . LYS F . 38 ? 21.733 -18.621 -70.366 0.00 0 F +ATOM 21109 C CD . LYS F . 38 ? 23.085 -18.324 -70.982 0.00 0 F +ATOM 21110 C CE . LYS F . 38 ? 23.128 -18.734 -72.440 0.00 0 F +ATOM 21111 N NZ . LYS F . 38 ? 24.535 -18.820 -72.917 -2.61 0 F +ATOM 21112 N N . GLN F . 39 ? 18.855 -20.062 -69.211 0.00 0 F +ATOM 21113 C CA . GLN F . 39 ? 18.344 -21.378 -69.621 0.00 0 F +ATOM 21114 C C . GLN F . 39 ? 18.389 -21.623 -71.133 0.00 0 F +ATOM 21115 O O . GLN F . 39 ? 17.574 -21.060 -71.877 0.00 0 F +ATOM 21116 C CB . GLN F . 39 ? 16.908 -21.571 -69.138 0.00 0 F +ATOM 21117 C CG . GLN F . 39 ? 16.449 -23.019 -69.207 0.00 0 F +ATOM 21118 C CD . GLN F . 39 ? 14.958 -23.148 -69.410 0.00 0 F +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 21120 N NE2 . GLN F . 39 ? 14.253 -23.538 -68.357 -2.19 0 F +ATOM 21121 N N . ARG F . 40 ? 19.320 -22.469 -71.583 0.00 0 F +ATOM 21122 C CA . ARG F . 40 ? 19.332 -22.890 -72.995 0.00 0 F +ATOM 21123 C C . ARG F . 40 ? 18.453 -24.114 -73.209 0.00 0 F +ATOM 21124 O O . ARG F . 40 ? 18.415 -25.000 -72.357 0.00 0 F +ATOM 21125 C CB . ARG F . 40 ? 20.747 -23.147 -73.536 0.00 0 F +ATOM 21126 C CG . ARG F . 40 ? 21.514 -21.879 -73.896 0.00 0 F +ATOM 21127 C CD . ARG F . 40 ? 22.022 -21.837 -75.341 0.00 0 F +ATOM 21128 N NE . ARG F . 40 ? 23.001 -22.871 -75.714 0.00 0 F +ATOM 21129 C CZ . ARG F . 40 ? 24.242 -22.985 -75.230 0.00 0 F +ATOM 21130 N NH1 . ARG F . 40 ? 24.702 -22.157 -74.301 -4.54 0 F +ATOM 21131 N NH2 . ARG F . 40 ? 25.027 -23.956 -75.669 0.00 0 F +ATOM 21132 N N . PRO F . 41 ? 17.739 -24.163 -74.350 0.00 0 F +ATOM 21133 C CA . PRO F . 41 ? 16.846 -25.272 -74.673 0.00 0 F +ATOM 21134 C C . PRO F . 41 ? 17.404 -26.629 -74.271 0.00 0 F +ATOM 21135 O O . PRO F . 41 ? 16.663 -27.445 -73.731 0.00 0 F +ATOM 21136 C CB . PRO F . 41 ? 16.715 -25.176 -76.188 0.00 0 F +ATOM 21137 C CG . PRO F . 41 ? 16.830 -23.709 -76.469 0.00 0 F +ATOM 21138 C CD . PRO F . 41 ? 17.679 -23.103 -75.379 0.00 0 F +ATOM 21139 N N . GLY F . 42 ? 18.696 -26.857 -74.502 -0.42 0 F +ATOM 21140 C CA . GLY F . 42 ? 19.315 -28.140 -74.157 0.00 0 F +ATOM 21141 C C . GLY F . 42 ? 20.410 -28.154 -73.099 0.00 0 F +ATOM 21142 O O . GLY F . 42 ? 21.106 -29.153 -72.956 0.00 0 F +ATOM 21143 N N . HIS F . 43 ? 20.565 -27.064 -72.351 0.00 0 F +ATOM 21144 C CA . HIS F . 43 ? 21.672 -26.949 -71.386 0.00 0 F +ATOM 21145 C C . HIS F . 43 ? 21.261 -26.651 -69.958 0.00 0 F +ATOM 21146 O O . HIS F . 43 ? 22.091 -26.238 -69.141 -3.21 0 F +ATOM 21147 C CB . HIS F . 43 ? 22.705 -25.930 -71.876 0.00 0 F +ATOM 21148 C CG . HIS F . 43 ? 23.512 -26.400 -73.067 0.00 0 F +ATOM 21149 N ND1 . HIS F . 43 ? 24.753 -26.917 -72.946 -2.35 0 F +ATOM 21150 C CD2 . HIS F . 43 ? 23.210 -26.418 -74.429 0.00 0 F +ATOM 21151 C CE1 . HIS F . 43 ? 25.221 -27.249 -74.163 0.00 0 F +ATOM 21152 N NE2 . HIS F . 43 ? 24.276 -26.944 -75.070 0.00 0 F +ATOM 21153 N N . GLY F . 44 ? 19.984 -26.864 -69.643 -0.42 0 F +ATOM 21154 C CA . GLY F . 44 ? 19.485 -26.698 -68.278 0.00 0 F +ATOM 21155 C C . GLY F . 44 ? 19.514 -25.254 -67.825 0.00 0 F +ATOM 21156 O O . GLY F . 44 ? 19.227 -24.355 -68.615 0.00 0 F +ATOM 21157 N N . LEU F . 45 ? 19.870 -25.036 -66.559 0.00 0 F +ATOM 21158 C CA . LEU F . 45 ? 19.915 -23.693 -65.973 0.00 0 F +ATOM 21159 C C . LEU F . 45 ? 21.338 -23.320 -65.621 0.00 0 F +ATOM 21160 O O . LEU F . 45 ? 22.122 -24.178 -65.229 -4.69 0 F +ATOM 21161 C CB . LEU F . 45 ? 19.055 -23.625 -64.714 0.00 0 F +ATOM 21162 C CG . LEU F . 45 ? 17.558 -23.925 -64.840 0.00 0 F +ATOM 21163 C CD1 . LEU F . 45 ? 16.890 -23.924 -63.468 0.00 0 F +ATOM 21164 C CD2 . LEU F . 45 ? 16.872 -22.945 -65.776 0.00 0 F +ATOM 21165 N N . GLU F . 46 ? 21.674 -22.041 -65.752 0.00 0 F +ATOM 21166 C CA . GLU F . 46 ? 23.051 -21.596 -65.552 0.00 0 F +ATOM 21167 C C . GLU F . 46 ? 23.145 -20.267 -64.809 0.00 0 F +ATOM 21168 O O . GLU F . 46 ? 22.576 -19.252 -65.230 0.00 0 F +ATOM 21169 C CB . GLU F . 46 ? 23.767 -21.500 -66.889 0.00 0 F +ATOM 21170 C CG . GLU F . 46 ? 25.280 -21.513 -66.780 0.00 0 F +ATOM 21171 C CD . GLU F . 46 ? 25.976 -21.246 -68.106 0.00 0 F +ATOM 21172 O OE1 . GLU F . 46 ? 25.380 -21.501 -69.187 -3.21 0 F +ATOM 21173 O OE2 . GLU F . 46 ? 27.134 -20.777 -68.059 -4.29 0 F +ATOM 21174 N N . TRP F . 47 ? 23.873 -20.274 -63.702 0.00 0 F +ATOM 21175 C CA . TRP F . 47 ? 23.953 -19.090 -62.886 0.00 0 F +ATOM 21176 C C . TRP F . 47 ? 24.972 -18.129 -63.423 0.00 0 F +ATOM 21177 O O . TRP F . 47 ? 26.150 -18.479 -63.569 0.00 0 F +ATOM 21178 C CB . TRP F . 47 ? 24.250 -19.455 -61.447 0.00 0 F +ATOM 21179 C CG . TRP F . 47 ? 24.309 -18.249 -60.557 0.00 0 F +ATOM 21180 C CD1 . TRP F . 47 ? 23.247 -17.576 -59.968 0.00 0 F +ATOM 21181 C CD2 . TRP F . 47 ? 25.506 -17.511 -60.149 0.00 0 F +ATOM 21182 N NE1 . TRP F . 47 ? 23.691 -16.511 -59.229 0.00 0 F +ATOM 21183 C CE2 . TRP F . 47 ? 25.038 -16.412 -59.297 0.00 0 F +ATOM 21184 C CE3 . TRP F . 47 ? 26.867 -17.650 -60.386 0.00 0 F +ATOM 21185 C CZ2 . TRP F . 47 ? 25.914 -15.506 -58.720 0.00 0 F +ATOM 21186 C CZ3 . TRP F . 47 ? 27.738 -16.728 -59.799 0.00 0 F +ATOM 21187 C CH2 . TRP F . 47 ? 27.270 -15.683 -58.987 0.00 0 F +ATOM 21188 N N . LEU F . 48 ? 24.520 -16.903 -63.698 0.00 0 F +ATOM 21189 C CA . LEU F . 48 ? 25.340 -15.876 -64.347 0.00 0 F +ATOM 21190 C C . LEU F . 48 ? 26.040 -14.958 -63.368 0.00 0 F +ATOM 21191 O O . LEU F . 48 ? 27.260 -14.818 -63.393 0.00 0 F +ATOM 21192 C CB . LEU F . 48 ? 24.484 -15.019 -65.275 0.00 0 F +ATOM 21193 C CG . LEU F . 48 ? 23.697 -15.759 -66.337 0.00 0 F +ATOM 21194 C CD1 . LEU F . 48 ? 23.124 -14.746 -67.304 0.00 0 F +ATOM 21195 C CD2 . LEU F . 48 ? 24.583 -16.761 -67.052 0.00 0 F +ATOM 21196 N N . GLY F . 49 ? 25.249 -14.304 -62.528 0.00 0 F +ATOM 21197 C CA . GLY F . 49 ? 25.767 -13.367 -61.544 0.00 0 F +ATOM 21198 C C . GLY F . 49 ? 24.679 -12.872 -60.616 0.00 0 F +ATOM 21199 O O . GLY F . 49 ? 23.508 -13.283 -60.722 0.00 0 F +ATOM 21200 N N . GLU F . 50 ? 25.072 -11.987 -59.705 0.00 0 F +ATOM 21201 C CA . GLU F . 50 ? 24.149 -11.374 -58.755 0.00 0 F +ATOM 21202 C C . GLU F . 50 ? 24.614 -9.985 -58.341 0.00 0 F +ATOM 21203 O O . GLU F . 50 ? 25.809 -9.667 -58.411 0.00 0 F +ATOM 21204 C CB . GLU F . 50 ? 23.989 -12.258 -57.525 0.00 0 F +ATOM 21205 C CG . GLU F . 50 ? 25.286 -12.532 -56.789 0.00 0 F +ATOM 21206 C CD . GLU F . 50 ? 25.047 -13.072 -55.401 0.00 0 F +ATOM 21207 O OE1 . GLU F . 50 ? 23.931 -13.569 -55.157 0.00 0 F +ATOM 21208 O OE2 . GLU F . 50 ? 25.972 -12.996 -54.560 0.00 0 F +ATOM 21209 N N . ILE F . 51 ? 23.673 -9.171 -57.876 0.00 0 F +ATOM 21210 C CA . ILE F . 51 ? 23.952 -7.769 -57.610 0.00 0 F +ATOM 21211 C C . ILE F . 51 ? 23.053 -7.259 -56.490 0.00 0 F +ATOM 21212 O O . ILE F . 51 ? 21.867 -7.576 -56.452 0.00 0 F +ATOM 21213 C CB . ILE F . 51 ? 23.814 -6.930 -58.916 0.00 0 F +ATOM 21214 C CG1 . ILE F . 51 ? 24.228 -5.472 -58.705 0.00 0 F +ATOM 21215 C CG2 . ILE F . 51 ? 22.411 -7.021 -59.515 0.00 0 F +ATOM 21216 C CD1 . ILE F . 51 ? 24.281 -4.664 -59.986 0.00 0 F +ATOM 21217 N N . LEU F . 52 ? 23.627 -6.493 -55.567 0.00 0 F +ATOM 21218 C CA . LEU F . 52 ? 22.850 -5.911 -54.476 0.00 0 F +ATOM 21219 C C . LEU F . 52 ? 22.530 -4.462 -54.779 0.00 0 F +ATOM 21220 O O . LEU F . 52 ? 23.415 -3.612 -54.687 0.00 0 F +ATOM 21221 C CB . LEU F . 52 ? 23.602 -6.002 -53.146 0.00 0 F +ATOM 21222 C CG . LEU F . 52 ? 22.790 -5.613 -51.905 0.00 0 F +ATOM 21223 C CD1 . LEU F . 52 ? 21.648 -6.604 -51.693 0.00 0 F +ATOM 21224 C CD2 . LEU F . 52 ? 23.680 -5.536 -50.673 0.00 0 F +ATOM 21225 N N . PRO F . 53 ? 21.263 -4.173 -55.132 0.00 0 F +ATOM 21226 C CA . PRO F . 53 ? 20.796 -2.853 -55.538 0.00 0 F +ATOM 21227 C C . PRO F . 53 ? 21.413 -1.668 -54.785 0.00 0 F +ATOM 21228 O O . PRO F . 53 ? 21.586 -0.597 -55.374 -1.07 0 F +ATOM 21229 C CB . PRO F . 53 ? 19.304 -2.946 -55.286 0.00 0 F +ATOM 21230 C CG . PRO F . 53 ? 18.991 -4.347 -55.669 0.00 0 F +ATOM 21231 C CD . PRO F . 53 ? 20.167 -5.158 -55.189 0.00 0 F +ATOM 21232 N N . GLY F . 54 ? 21.749 -1.857 -53.511 0.00 0 F +ATOM 21233 C CA . GLY F . 54 ? 22.459 -0.829 -52.726 0.00 0 F +ATOM 21234 C C . GLY F . 54 ? 23.717 -0.292 -53.404 0.00 0 F +ATOM 21235 O O . GLY F . 54 ? 23.648 0.635 -54.213 0.00 0 F +ATOM 21236 N N . SER F . 55 ? 24.869 -0.870 -53.074 -1.51 0 F +ATOM 21237 C CA . SER F . 55 ? 26.113 -0.458 -53.711 0.00 0 F +ATOM 21238 C C . SER F . 55 ? 26.496 -1.478 -54.758 0.00 0 F +ATOM 21239 O O . SER F . 55 ? 26.016 -2.614 -54.727 0.00 0 F +ATOM 21240 C CB . SER F . 55 ? 27.245 -0.297 -52.692 0.00 0 F +ATOM 21241 O OG . SER F . 55 ? 28.120 -1.408 -52.717 0.00 0 F +ATOM 21242 N N . GLY F . 56 ? 27.372 -1.068 -55.671 0.00 0 F +ATOM 21243 C CA . GLY F . 56 ? 27.840 -1.932 -56.740 0.00 0 F +ATOM 21244 C C . GLY F . 56 ? 28.672 -3.079 -56.212 0.00 0 F +ATOM 21245 O O . GLY F . 56 ? 29.872 -3.173 -56.497 0.00 0 F +ATOM 21246 N N . TYR F . 57 ? 28.044 -3.932 -55.405 0.00 0 F +ATOM 21247 C CA . TYR F . 57 ? 28.605 -5.235 -55.100 0.00 0 F +ATOM 21248 C C . TYR F . 57 ? 28.061 -6.179 -56.161 0.00 0 F +ATOM 21249 O O . TYR F . 57 ? 26.841 -6.273 -56.353 0.00 0 F +ATOM 21250 C CB . TYR F . 57 ? 28.201 -5.713 -53.707 0.00 0 F +ATOM 21251 C CG . TYR F . 57 ? 28.626 -4.829 -52.554 0.00 0 F +ATOM 21252 C CD1 . TYR F . 57 ? 29.850 -4.151 -52.568 0.00 0 F +ATOM 21253 C CD2 . TYR F . 57 ? 27.811 -4.697 -51.428 0.00 0 F +ATOM 21254 C CE1 . TYR F . 57 ? 30.234 -3.344 -51.504 0.00 0 F +ATOM 21255 C CE2 . TYR F . 57 ? 28.187 -3.898 -50.359 0.00 0 F +ATOM 21256 C CZ . TYR F . 57 ? 29.393 -3.224 -50.402 0.00 0 F +ATOM 21257 O OH . TYR F . 57 ? 29.759 -2.436 -49.338 -0.95 0 F +ATOM 21258 N N . ILE F . 58 ? 28.967 -6.840 -56.874 -0.42 0 F +ATOM 21259 C CA . ILE F . 58 ? 28.595 -7.775 -57.933 0.00 0 F +ATOM 21260 C C . ILE F . 58 ? 29.407 -9.062 -57.796 0.00 0 F +ATOM 21261 O O . ILE F . 58 ? 30.557 -9.029 -57.337 -4.43 0 F +ATOM 21262 C CB . ILE F . 58 ? 28.796 -7.150 -59.336 0.00 0 F +ATOM 21263 C CG1 . ILE F . 58 ? 27.697 -6.111 -59.631 0.00 0 F +ATOM 21264 C CG2 . ILE F . 58 ? 28.775 -8.230 -60.408 0.00 0 F +ATOM 21265 C CD1 . ILE F . 58 ? 28.056 -5.042 -60.646 0.00 0 F +ATOM 21266 N N . HIS F . 59 ? 28.800 -10.194 -58.153 0.00 0 F +ATOM 21267 C CA . HIS F . 59 ? 29.532 -11.458 -58.223 0.00 0 F +ATOM 21268 C C . HIS F . 59 ? 29.174 -12.202 -59.464 0.00 0 F +ATOM 21269 O O . HIS F . 59 ? 28.011 -12.510 -59.706 0.00 0 F +ATOM 21270 C CB . HIS F . 59 ? 29.340 -12.306 -56.973 0.00 0 F +ATOM 21271 C CG . HIS F . 59 ? 29.896 -11.669 -55.723 0.00 0 F +ATOM 21272 N ND1 . HIS F . 59 ? 31.088 -12.005 -55.214 0.00 0 F +ATOM 21273 C CD2 . HIS F . 59 ? 29.380 -10.668 -54.893 0.00 0 F +ATOM 21274 C CE1 . HIS F . 59 ? 31.328 -11.267 -54.106 0.00 0 F +ATOM 21275 N NE2 . HIS F . 59 ? 30.281 -10.452 -53.913 0.00 0 F +ATOM 21276 N N . TYR F . 60 ? 30.203 -12.472 -60.263 -1.09 0 F +ATOM 21277 C CA . TYR F . 60 ? 30.083 -12.959 -61.626 0.00 0 F +ATOM 21278 C C . TYR F . 60 ? 30.470 -14.425 -61.697 0.00 0 F +ATOM 21279 O O . TYR F . 60 ? 31.386 -14.863 -61.004 0.00 0 F +ATOM 21280 C CB . TYR F . 60 ? 31.064 -12.188 -62.526 0.00 0 F +ATOM 21281 C CG . TYR F . 60 ? 30.642 -10.799 -62.947 0.00 0 F +ATOM 21282 C CD1 . TYR F . 60 ? 31.444 -9.684 -62.671 0.00 0 F +ATOM 21283 C CD2 . TYR F . 60 ? 29.455 -10.594 -63.652 0.00 0 F +ATOM 21284 C CE1 . TYR F . 60 ? 31.060 -8.401 -63.080 0.00 0 F +ATOM 21285 C CE2 . TYR F . 60 ? 29.064 -9.323 -64.061 0.00 0 F +ATOM 21286 C CZ . TYR F . 60 ? 29.858 -8.231 -63.773 0.00 0 F +ATOM 21287 O OH . TYR F . 60 ? 29.429 -6.987 -64.183 -3.62 0 F +ATOM 21288 N N . ASN F . 61 ? 29.783 -15.182 -62.544 0.00 0 F +ATOM 21289 C CA . ASN F . 61 ? 30.302 -16.456 -63.024 0.00 0 F +ATOM 21290 C C . ASN F . 61 ? 31.343 -16.127 -64.093 0.00 0 F +ATOM 21291 O O . ASN F . 61 ? 31.024 -15.444 -65.072 0.00 0 F +ATOM 21292 C CB . ASN F . 61 ? 29.169 -17.295 -63.617 0.00 0 F +ATOM 21293 C CG . ASN F . 61 ? 29.645 -18.616 -64.186 0.00 0 F +ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F +ATOM 21295 N ND2 . ASN F . 61 ? 28.799 -19.246 -64.990 -2.19 0 F +ATOM 21296 N N . GLU F . 62 ? 32.577 -16.600 -63.906 -1.09 0 F +ATOM 21297 C CA . GLU F . 62 ? 33.702 -16.224 -64.786 0.00 0 F +ATOM 21298 C C . GLU F . 62 ? 33.452 -16.483 -66.261 0.00 0 F +ATOM 21299 O O . GLU F . 62 ? 33.807 -15.664 -67.100 -4.43 0 F +ATOM 21300 C CB . GLU F . 62 ? 35.029 -16.849 -64.345 0.00 0 F +ATOM 21301 C CG . GLU F . 62 ? 35.800 -15.982 -63.363 0.00 0 F +ATOM 21302 C CD . GLU F . 62 ? 37.306 -16.022 -63.575 0.00 0 F +ATOM 21303 O OE1 . GLU F . 62 ? 37.911 -17.118 -63.462 0.00 0 F +ATOM 21304 O OE2 . GLU F . 62 ? 37.892 -14.945 -63.843 0.00 0 F +ATOM 21305 N N . LYS F . 63 ? 32.819 -17.607 -66.570 0.00 0 F +ATOM 21306 C CA . LYS F . 63 ? 32.441 -17.918 -67.941 0.00 0 F +ATOM 21307 C C . LYS F . 63 ? 31.844 -16.709 -68.657 0.00 0 F +ATOM 21308 O O . LYS F . 63 ? 32.034 -16.546 -69.862 -7.90 0 F +ATOM 21309 C CB . LYS F . 63 ? 31.454 -19.087 -67.985 0.00 0 F +ATOM 21310 C CG . LYS F . 63 ? 32.093 -20.458 -67.810 0.00 0 F +ATOM 21311 C CD . LYS F . 63 ? 31.038 -21.555 -67.748 0.00 0 F +ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F +ATOM 21313 N NZ . LYS F . 63 ? 30.558 -23.878 -66.980 0.00 0 F +ATOM 21314 N N . PHE F . 64 ? 31.141 -15.858 -67.913 0.00 0 F +ATOM 21315 C CA . PHE F . 64 ? 30.430 -14.723 -68.505 0.00 0 F +ATOM 21316 C C . PHE F . 64 ? 31.115 -13.380 -68.271 0.00 0 F +ATOM 21317 O O . PHE F . 64 ? 30.560 -12.331 -68.620 0.00 0 F +ATOM 21318 C CB . PHE F . 64 ? 28.965 -14.691 -68.032 0.00 0 F +ATOM 21319 C CG . PHE F . 64 ? 28.128 -15.822 -68.577 0.00 0 F +ATOM 21320 C CD1 . PHE F . 64 ? 28.269 -17.121 -68.082 0.00 0 F +ATOM 21321 C CD2 . PHE F . 64 ? 27.206 -15.595 -69.594 0.00 0 F +ATOM 21322 C CE1 . PHE F . 64 ? 27.510 -18.162 -68.594 0.00 0 F +ATOM 21323 C CE2 . PHE F . 64 ? 26.443 -16.639 -70.107 0.00 0 F +ATOM 21324 C CZ . PHE F . 64 ? 26.595 -17.924 -69.607 0.00 0 F +ATOM 21325 N N . LYS F . 65 ? 32.315 -13.401 -67.692 0.00 0 F +ATOM 21326 C CA . LYS F . 65 ? 33.059 -12.157 -67.488 0.00 0 F +ATOM 21327 C C . LYS F . 65 ? 33.279 -11.462 -68.821 0.00 0 F +ATOM 21328 O O . LYS F . 65 ? 33.969 -11.978 -69.697 -6.83 0 F +ATOM 21329 C CB . LYS F . 65 ? 34.388 -12.384 -66.756 0.00 0 F +ATOM 21330 C CG . LYS F . 65 ? 34.211 -12.692 -65.276 0.00 0 F +ATOM 21331 C CD . LYS F . 65 ? 35.390 -12.246 -64.426 0.00 0 F +ATOM 21332 C CE . LYS F . 65 ? 35.056 -12.403 -62.952 0.00 0 F +ATOM 21333 N NZ . LYS F . 65 ? 36.024 -11.698 -62.072 -0.59 0 F +ATOM 21334 N N . GLY F . 66 ? 32.657 -10.300 -68.971 -6.56 0 F +ATOM 21335 C CA . GLY F . 66 ? 32.764 -9.522 -70.194 0.00 0 F +ATOM 21336 C C . GLY F . 66 ? 31.796 -10.016 -71.249 0.00 0 F +ATOM 21337 O O . GLY F . 66 ? 32.036 -9.859 -72.446 -1.88 0 F +ATOM 21338 N N . LYS F . 67 ? 30.709 -10.626 -70.795 0.00 0 F +ATOM 21339 C CA . LYS F . 67 ? 29.623 -11.037 -71.663 0.00 0 F +ATOM 21340 C C . LYS F . 67 ? 28.375 -10.411 -71.085 0.00 0 F +ATOM 21341 O O . LYS F . 67 ? 27.580 -9.796 -71.799 0.00 0 F +ATOM 21342 C CB . LYS F . 67 ? 29.503 -12.565 -71.659 0.00 0 F +ATOM 21343 C CG . LYS F . 67 ? 28.589 -13.156 -72.719 0.00 0 F +ATOM 21344 C CD . LYS F . 67 ? 29.356 -13.432 -74.001 0.00 0 F +ATOM 21345 C CE . LYS F . 67 ? 28.427 -13.397 -75.202 0.00 0 F +ATOM 21346 N NZ . LYS F . 67 ? 29.066 -12.797 -76.407 -1.26 0 F +ATOM 21347 N N . ALA F . 68 ? 28.232 -10.573 -69.768 0.00 0 F +ATOM 21348 C CA . ALA F . 68 ? 27.118 -10.039 -68.988 0.00 0 F +ATOM 21349 C C . ALA F . 68 ? 27.577 -8.898 -68.074 0.00 0 F +ATOM 21350 O O . ALA F . 68 ? 28.629 -8.990 -67.429 -1.07 0 F +ATOM 21351 C CB . ALA F . 68 ? 26.502 -11.149 -68.163 0.00 0 F +ATOM 21352 N N . THR F . 69 ? 26.800 -7.817 -68.031 0.00 0 F +ATOM 21353 C CA . THR F . 69 ? 27.087 -6.697 -67.126 0.00 0 F +ATOM 21354 C C . THR F . 69 ? 25.824 -6.321 -66.358 0.00 0 F +ATOM 21355 O O . THR F . 69 ? 24.722 -6.271 -66.924 0.00 0 F +ATOM 21356 C CB . THR F . 69 ? 27.645 -5.458 -67.864 0.00 0 F +ATOM 21357 O OG1 . THR F . 69 ? 26.736 -5.058 -68.895 0.00 0 F +ATOM 21358 C CG2 . THR F . 69 ? 29.022 -5.754 -68.488 0.00 0 F +ATOM 21359 N N . PHE F . 70 ? 25.983 -6.066 -65.065 0.00 0 F +ATOM 21360 C CA . PHE F . 70 ? 24.826 -5.848 -64.212 0.00 0 F +ATOM 21361 C C . PHE F . 70 ? 24.777 -4.443 -63.650 0.00 0 F +ATOM 21362 O O . PHE F . 70 ? 25.796 -3.876 -63.249 0.00 0 F +ATOM 21363 C CB . PHE F . 70 ? 24.766 -6.891 -63.085 0.00 0 F +ATOM 21364 C CG . PHE F . 70 ? 24.844 -8.317 -63.569 0.00 0 F +ATOM 21365 C CD1 . PHE F . 70 ? 23.748 -8.925 -64.186 0.00 0 F +ATOM 21366 C CD2 . PHE F . 70 ? 26.016 -9.052 -63.423 0.00 0 F +ATOM 21367 C CE1 . PHE F . 70 ? 23.825 -10.237 -64.639 0.00 0 F +ATOM 21368 C CE2 . PHE F . 70 ? 26.092 -10.360 -63.881 0.00 0 F +ATOM 21369 C CZ . PHE F . 70 ? 25.001 -10.955 -64.484 0.00 0 F +ATOM 21370 N N . THR F . 71 ? 23.565 -3.898 -63.644 0.00 0 F +ATOM 21371 C CA . THR F . 71 ? 23.260 -2.601 -63.065 0.00 0 F +ATOM 21372 C C . THR F . 71 ? 21.893 -2.656 -62.409 0.00 0 F +ATOM 21373 O O . THR F . 71 ? 21.058 -3.508 -62.738 0.00 0 F +ATOM 21374 C CB . THR F . 71 ? 23.201 -1.485 -64.132 0.00 0 F +ATOM 21375 O OG1 . THR F . 71 ? 22.187 -1.795 -65.108 0.00 0 F +ATOM 21376 C CG2 . THR F . 71 ? 24.564 -1.269 -64.804 0.00 0 F +ATOM 21377 N N . THR F . 72 ? 21.662 -1.725 -61.493 -2.19 0 F +ATOM 21378 C CA . THR F . 72 ? 20.361 -1.558 -60.848 0.00 0 F +ATOM 21379 C C . THR F . 72 ? 20.015 -0.071 -60.849 0.00 0 F +ATOM 21380 O O . THR F . 72 ? 20.901 0.781 -60.925 0.00 0 F +ATOM 21381 C CB . THR F . 72 ? 20.395 -2.066 -59.390 0.00 0 F +ATOM 21382 O OG1 . THR F . 72 ? 21.521 -1.494 -58.711 0.00 0 F +ATOM 21383 C CG2 . THR F . 72 ? 20.535 -3.573 -59.347 0.00 0 F +ATOM 21384 N N . ASP F . 73 ? 18.733 0.240 -60.761 0.00 0 F +ATOM 21385 C CA . ASP F . 73 ? 18.298 1.614 -60.612 0.00 0 F +ATOM 21386 C C . ASP F . 73 ? 17.371 1.691 -59.405 0.00 0 F +ATOM 21387 O O . ASP F . 73 ? 16.212 1.258 -59.467 0.00 0 F +ATOM 21388 C CB . ASP F . 73 ? 17.593 2.075 -61.886 0.00 0 F +ATOM 21389 C CG . ASP F . 73 ? 17.079 3.502 -61.804 0.00 0 F +ATOM 21390 O OD1 . ASP F . 73 ? 16.786 3.992 -60.693 0.00 0 F +ATOM 21391 O OD2 . ASP F . 73 ? 16.951 4.132 -62.874 0.00 0 F +ATOM 21392 N N . THR F . 74 ? 17.886 2.242 -58.309 -1.09 0 F +ATOM 21393 C CA . THR F . 74 ? 17.152 2.276 -57.051 0.00 0 F +ATOM 21394 C C . THR F . 74 ? 15.851 3.041 -57.187 0.00 0 F +ATOM 21395 O O . THR F . 74 ? 14.821 2.584 -56.702 -2.55 0 F +ATOM 21396 C CB . THR F . 74 ? 17.967 2.918 -55.928 0.00 0 F +ATOM 21397 O OG1 . THR F . 74 ? 19.324 2.463 -55.990 0.00 0 F +ATOM 21398 C CG2 . THR F . 74 ? 17.370 2.558 -54.583 0.00 0 F +ATOM 21399 N N . SER F . 75 ? 15.898 4.190 -57.860 -2.19 0 F +ATOM 21400 C CA . SER F . 75 ? 14.723 5.056 -57.997 0.00 0 F +ATOM 21401 C C . SER F . 75 ? 13.537 4.415 -58.729 0.00 0 F +ATOM 21402 O O . SER F . 75 ? 12.403 4.859 -58.572 0.00 0 F +ATOM 21403 C CB . SER F . 75 ? 15.092 6.409 -58.620 0.00 0 F +ATOM 21404 O OG . SER F . 75 ? 15.448 6.289 -59.986 0.00 0 F +ATOM 21405 N N . SER F . 76 ? 13.786 3.363 -59.500 0.00 0 F +ATOM 21406 C CA . SER F . 76 ? 12.699 2.685 -60.215 0.00 0 F +ATOM 21407 C C . SER F . 76 ? 12.594 1.202 -59.864 0.00 0 F +ATOM 21408 O O . SER F . 76 ? 11.926 0.433 -60.573 -0.40 0 F +ATOM 21409 C CB . SER F . 76 ? 12.884 2.843 -61.727 0.00 0 F +ATOM 21410 O OG . SER F . 76 ? 14.152 2.356 -62.133 -2.14 0 F +ATOM 21411 N N . ASN F . 77 ? 13.259 0.804 -58.775 0.00 0 F +ATOM 21412 C CA . ASN F . 77 ? 13.340 -0.606 -58.365 0.00 0 F +ATOM 21413 C C . ASN F . 77 ? 13.494 -1.591 -59.521 0.00 0 F +ATOM 21414 O O . ASN F . 77 ? 12.803 -2.611 -59.572 0.00 0 F +ATOM 21415 C CB . ASN F . 77 ? 12.134 -0.993 -57.511 0.00 0 F +ATOM 21416 C CG . ASN F . 77 ? 12.057 -0.202 -56.235 0.00 0 F +ATOM 21417 O OD1 . ASN F . 77 ? 13.073 0.262 -55.720 -0.81 0 F +ATOM 21418 N ND2 . ASN F . 77 ? 10.852 -0.035 -55.719 0.00 0 F +ATOM 21419 N N . THR F . 78 ? 14.396 -1.276 -60.447 0.00 0 F +ATOM 21420 C CA . THR F . 78 ? 14.635 -2.129 -61.606 0.00 0 F +ATOM 21421 C C . THR F . 78 ? 16.081 -2.604 -61.659 0.00 0 F +ATOM 21422 O O . THR F . 78 ? 17.009 -1.807 -61.494 0.00 0 F +ATOM 21423 C CB . THR F . 78 ? 14.277 -1.408 -62.919 0.00 0 F +ATOM 21424 O OG1 . THR F . 78 ? 12.951 -0.879 -62.825 -0.14 0 F +ATOM 21425 C CG2 . THR F . 78 ? 14.345 -2.366 -64.093 0.00 0 F +ATOM 21426 N N . ALA F . 79 ? 16.261 -3.903 -61.873 0.00 0 F +ATOM 21427 C CA . ALA F . 79 ? 17.579 -4.462 -62.128 0.00 0 F +ATOM 21428 C C . ALA F . 79 ? 17.764 -4.659 -63.621 0.00 0 F +ATOM 21429 O O . ALA F . 79 ? 16.804 -4.916 -64.338 0.00 0 F +ATOM 21430 C CB . ALA F . 79 ? 17.746 -5.777 -61.400 0.00 0 F +ATOM 21431 N N . TYR F . 80 ? 19.001 -4.531 -64.085 0.00 0 F +ATOM 21432 C CA . TYR F . 80 ? 19.295 -4.646 -65.502 0.00 0 F +ATOM 21433 C C . TYR F . 80 ? 20.439 -5.596 -65.770 0.00 0 F +ATOM 21434 O O . TYR F . 80 ? 21.418 -5.663 -65.018 0.00 0 F +ATOM 21435 C CB . TYR F . 80 ? 19.659 -3.291 -66.095 0.00 0 F +ATOM 21436 C CG . TYR F . 80 ? 18.570 -2.240 -66.056 0.00 0 F +ATOM 21437 C CD1 . TYR F . 80 ? 17.550 -2.219 -67.007 0.00 0 F +ATOM 21438 C CD2 . TYR F . 80 ? 18.588 -1.239 -65.094 0.00 0 F +ATOM 21439 C CE1 . TYR F . 80 ? 16.568 -1.245 -66.979 0.00 0 F +ATOM 21440 C CE2 . TYR F . 80 ? 17.606 -0.267 -65.059 0.00 0 F +ATOM 21441 C CZ . TYR F . 80 ? 16.600 -0.271 -66.000 0.00 0 F +ATOM 21442 O OH . TYR F . 80 ? 15.624 0.709 -65.944 -6.17 0 F +ATOM 21443 N N . MET F . 81 ? 20.310 -6.320 -66.869 0.00 0 F +ATOM 21444 C CA . MET F . 81 ? 21.390 -7.153 -67.375 0.00 0 F +ATOM 21445 C C . MET F . 81 ? 21.616 -6.867 -68.855 0.00 0 F +ATOM 21446 O O . MET F . 81 ? 20.653 -6.759 -69.636 0.00 0 F +ATOM 21447 C CB . MET F . 81 ? 21.066 -8.627 -67.160 0.00 0 F +ATOM 21448 C CG . MET F . 81 ? 22.214 -9.566 -67.438 0.00 0 F +ATOM 21449 S SD . MET F . 81 ? 21.559 -11.202 -67.768 0.00 0 F +ATOM 21450 C CE . MET F . 81 ? 23.098 -12.110 -67.747 0.00 0 F +ATOM 21451 N N . GLN F . 82 ? 22.890 -6.729 -69.221 0.00 0 F +ATOM 21452 C CA . GLN F . 82 ? 23.275 -6.485 -70.601 0.00 0 F +ATOM 21453 C C . GLN F . 82 ? 24.075 -7.635 -71.172 0.00 0 F +ATOM 21454 O O . GLN F . 82 ? 25.061 -8.080 -70.578 0.00 0 F +ATOM 21455 C CB . GLN F . 82 ? 24.060 -5.184 -70.735 0.00 0 F +ATOM 21456 C CG . GLN F . 82 ? 23.196 -3.948 -70.948 0.00 0 F +ATOM 21457 C CD . GLN F . 82 ? 24.014 -2.722 -71.329 0.00 0 F +ATOM 21458 O OE1 . GLN F . 82 ? 25.052 -2.444 -70.718 -0.95 0 F +ATOM 21459 N NE2 . GLN F . 82 ? 23.549 -1.979 -72.341 -1.93 0 F +ATOM 21460 N N . LEU F . 83 ? 23.624 -8.115 -72.326 0.00 0 F +ATOM 21461 C CA . LEU F . 83 ? 24.341 -9.131 -73.093 0.00 0 F +ATOM 21462 C C . LEU F . 83 ? 24.942 -8.463 -74.326 0.00 0 F +ATOM 21463 O O . LEU F . 83 ? 24.325 -7.579 -74.923 0.00 0 F +ATOM 21464 C CB . LEU F . 83 ? 23.399 -10.272 -73.480 0.00 0 F +ATOM 21465 C CG . LEU F . 83 ? 22.727 -10.974 -72.294 0.00 0 F +ATOM 21466 C CD1 . LEU F . 83 ? 21.494 -11.751 -72.729 0.00 0 F +ATOM 21467 C CD2 . LEU F . 83 ? 23.707 -11.874 -71.548 0.00 0 F +ATOM 21468 N N . SER F . 84 ? 26.152 -8.874 -74.692 0.00 0 F +ATOM 21469 C CA . SER F . 84 ? 26.918 -8.186 -75.725 0.00 0 F +ATOM 21470 C C . SER F . 84 ? 27.756 -9.165 -76.535 0.00 0 F +ATOM 21471 O O . SER F . 84 ? 28.227 -10.173 -75.986 0.00 0 F +ATOM 21472 C CB . SER F . 84 ? 27.826 -7.132 -75.085 0.00 0 F +ATOM 21473 O OG . SER F . 84 ? 28.804 -7.739 -74.256 -2.69 0 F +ATOM 21474 N N . SER F . 85 ? 27.961 -8.841 -77.821 0.00 0 F +ATOM 21475 C CA . SER F . 85 ? 28.618 -9.729 -78.813 0.00 0 F +ATOM 21476 C C . SER F . 85 ? 27.763 -10.963 -79.050 0.00 0 F +ATOM 21477 O O . SER F . 85 ? 28.264 -12.087 -79.119 -3.21 0 F +ATOM 21478 C CB . SER F . 85 ? 30.037 -10.146 -78.390 0.00 0 F +ATOM 21479 O OG . SER F . 85 ? 30.894 -9.030 -78.261 -2.55 0 F +ATOM 21480 N N . LEU F . 86 ? 26.463 -10.735 -79.171 0.00 0 F +ATOM 21481 C CA . LEU F . 86 ? 25.502 -11.817 -79.211 0.00 0 F +ATOM 21482 C C . LEU F . 86 ? 25.811 -12.829 -80.310 0.00 0 F +ATOM 21483 O O . LEU F . 86 ? 26.132 -12.457 -81.440 -1.07 0 F +ATOM 21484 C CB . LEU F . 86 ? 24.087 -11.261 -79.352 0.00 0 F +ATOM 21485 C CG . LEU F . 86 ? 23.577 -10.419 -78.183 0.00 0 F +ATOM 21486 C CD1 . LEU F . 86 ? 22.386 -9.590 -78.621 0.00 0 F +ATOM 21487 C CD2 . LEU F . 86 ? 23.209 -11.284 -76.993 0.00 0 F +ATOM 21488 N N . THR F . 87 ? 25.760 -14.107 -79.939 0.00 0 F +ATOM 21489 C CA . THR F . 87 ? 25.847 -15.231 -80.874 0.00 0 F +ATOM 21490 C C . THR F . 87 ? 24.634 -16.137 -80.655 0.00 0 F +ATOM 21491 O O . THR F . 87 ? 23.619 -15.696 -80.122 0.00 0 F +ATOM 21492 C CB . THR F . 87 ? 27.156 -16.041 -80.707 0.00 0 F +ATOM 21493 O OG1 . THR F . 87 ? 27.198 -16.638 -79.404 -1.07 0 F +ATOM 21494 C CG2 . THR F . 87 ? 28.394 -15.154 -80.921 0.00 0 F +ATOM 21495 N N . SER F . 88 ? 24.742 -17.395 -81.067 0.00 0 F +ATOM 21496 C CA . SER F . 88 ? 23.663 -18.368 -80.890 0.00 0 F +ATOM 21497 C C . SER F . 88 ? 23.688 -18.935 -79.472 0.00 0 F +ATOM 21498 O O . SER F . 88 ? 22.667 -19.411 -78.967 -2.69 0 F +ATOM 21499 C CB . SER F . 88 ? 23.809 -19.502 -81.902 0.00 0 F +ATOM 21500 O OG . SER F . 88 ? 24.441 -19.040 -83.082 -0.14 0 F +ATOM 21501 N N . GLU F . 89 ? 24.871 -18.887 -78.852 0.00 0 F +ATOM 21502 C CA . GLU F . 89 ? 25.067 -19.306 -77.464 0.00 0 F +ATOM 21503 C C . GLU F . 89 ? 24.219 -18.454 -76.542 0.00 0 F +ATOM 21504 O O . GLU F . 89 ? 23.697 -18.941 -75.546 0.00 0 F +ATOM 21505 C CB . GLU F . 89 ? 26.534 -19.165 -77.036 0.00 0 F +ATOM 21506 C CG . GLU F . 89 ? 27.567 -19.652 -78.035 0.00 0 F +ATOM 21507 C CD . GLU F . 89 ? 27.457 -21.135 -78.309 0.00 0 F +ATOM 21508 O OE1 . GLU F . 89 ? 26.521 -21.541 -79.036 -2.55 0 F +ATOM 21509 O OE2 . GLU F . 89 ? 28.315 -21.893 -77.804 0.00 0 F +ATOM 21510 N N . ASP F . 90 ? 24.088 -17.178 -76.886 0.00 0 F +ATOM 21511 C CA . ASP F . 90 ? 23.396 -16.218 -76.045 0.00 0 F +ATOM 21512 C C . ASP F . 90 ? 21.894 -16.306 -76.220 0.00 0 F +ATOM 21513 O O . ASP F . 90 ? 21.130 -15.688 -75.482 0.00 0 F +ATOM 21514 C CB . ASP F . 90 ? 23.906 -14.826 -76.364 0.00 0 F +ATOM 21515 C CG . ASP F . 90 ? 25.413 -14.742 -76.276 0.00 0 F +ATOM 21516 O OD1 . ASP F . 90 ? 26.017 -15.491 -75.470 -2.14 0 F +ATOM 21517 O OD2 . ASP F . 90 ? 26.001 -13.933 -77.017 0.00 0 F +ATOM 21518 N N . SER F . 91 ? 21.481 -17.099 -77.198 0.00 0 F +ATOM 21519 C CA . SER F . 91 ? 20.081 -17.299 -77.487 0.00 0 F +ATOM 21520 C C . SER F . 91 ? 19.482 -18.221 -76.414 0.00 0 F +ATOM 21521 O O . SER F . 91 ? 19.839 -19.402 -76.320 -2.14 0 F +ATOM 21522 C CB . SER F . 91 ? 19.937 -17.878 -78.896 0.00 0 F +ATOM 21523 O OG . SER F . 91 ? 18.817 -17.337 -79.564 -0.54 0 F +ATOM 21524 N N . ALA F . 92 ? 18.599 -17.663 -75.584 0.00 0 F +ATOM 21525 C CA . ALA F . 92 ? 18.046 -18.381 -74.429 0.00 0 F +ATOM 21526 C C . ALA F . 92 ? 16.894 -17.638 -73.790 0.00 0 F +ATOM 21527 O O . ALA F . 92 ? 16.490 -16.583 -74.261 -1.07 0 F +ATOM 21528 C CB . ALA F . 92 ? 19.124 -18.626 -73.387 0.00 0 F +ATOM 21529 N N . VAL F . 93 ? 16.359 -18.211 -72.717 -1.09 0 F +ATOM 21530 C CA . VAL F . 93 ? 15.453 -17.492 -71.820 0.00 0 F +ATOM 21531 C C . VAL F . 93 ? 16.242 -17.078 -70.570 0.00 0 F +ATOM 21532 O O . VAL F . 93 ? 17.104 -17.833 -70.072 0.00 0 F +ATOM 21533 C CB . VAL F . 93 ? 14.216 -18.332 -71.455 0.00 0 F +ATOM 21534 C CG1 . VAL F . 93 ? 13.237 -17.529 -70.594 0.00 0 F +ATOM 21535 C CG2 . VAL F . 93 ? 13.539 -18.826 -72.724 0.00 0 F +ATOM 21536 N N . TYR F . 94 ? 15.974 -15.869 -70.086 0.00 0 F +ATOM 21537 C CA . TYR F . 94 ? 16.745 -15.318 -68.982 0.00 0 F +ATOM 21538 C C . TYR F . 94 ? 15.855 -15.015 -67.791 0.00 0 F +ATOM 21539 O O . TYR F . 94 ? 14.833 -14.339 -67.917 0.00 0 F +ATOM 21540 C CB . TYR F . 94 ? 17.560 -14.093 -69.442 0.00 0 F +ATOM 21541 C CG . TYR F . 94 ? 18.705 -14.479 -70.362 0.00 0 F +ATOM 21542 C CD1 . TYR F . 94 ? 18.496 -14.673 -71.732 0.00 0 F +ATOM 21543 C CD2 . TYR F . 94 ? 19.990 -14.687 -69.859 0.00 0 F +ATOM 21544 C CE1 . TYR F . 94 ? 19.531 -15.047 -72.574 0.00 0 F +ATOM 21545 C CE2 . TYR F . 94 ? 21.033 -15.063 -70.696 0.00 0 F +ATOM 21546 C CZ . TYR F . 94 ? 20.797 -15.241 -72.051 0.00 0 F +ATOM 21547 O OH . TYR F . 94 ? 21.827 -15.620 -72.882 0.00 0 F +ATOM 21548 N N . TYR F . 95 ? 16.237 -15.551 -66.638 0.00 0 F +ATOM 21549 C CA . TYR F . 95 ? 15.483 -15.318 -65.402 0.00 0 F +ATOM 21550 C C . TYR F . 95 ? 16.205 -14.389 -64.411 0.00 0 F +ATOM 21551 O O . TYR F . 95 ? 17.433 -14.468 -64.230 0.00 0 F +ATOM 21552 C CB . TYR F . 95 ? 15.115 -16.655 -64.723 0.00 0 F +ATOM 21553 C CG . TYR F . 95 ? 14.152 -17.501 -65.528 0.00 0 F +ATOM 21554 C CD1 . TYR F . 95 ? 14.594 -18.622 -66.231 0.00 0 F +ATOM 21555 C CD2 . TYR F . 95 ? 12.797 -17.171 -65.595 0.00 0 F +ATOM 21556 C CE1 . TYR F . 95 ? 13.716 -19.393 -66.978 0.00 0 F +ATOM 21557 C CE2 . TYR F . 95 ? 11.908 -17.932 -66.340 0.00 0 F +ATOM 21558 C CZ . TYR F . 95 ? 12.373 -19.037 -67.028 0.00 0 F +ATOM 21559 O OH . TYR F . 95 ? 11.484 -19.783 -67.759 -8.57 0 F +ATOM 21560 N N . CYS F . 96 ? 15.437 -13.490 -63.797 0.00 0 F +ATOM 21561 C CA . CYS F . 96 ? 15.891 -12.838 -62.576 0.00 0 F +ATOM 21562 C C . CYS F . 96 ? 15.124 -13.425 -61.400 0.00 0 F +ATOM 21563 O O . CYS F . 96 ? 13.919 -13.714 -61.501 0.00 0 F +ATOM 21564 C CB . CYS F . 96 ? 15.715 -11.320 -62.617 0.00 0 F +ATOM 21565 S SG . CYS F . 96 ? 13.996 -10.852 -62.828 0.00 0 F +ATOM 21566 N N . SER F . 97 ? 15.843 -13.628 -60.300 0.00 0 F +ATOM 21567 C CA . SER F . 97 ? 15.226 -14.004 -59.043 0.00 0 F +ATOM 21568 C C . SER F . 97 ? 15.865 -13.226 -57.901 0.00 0 F +ATOM 21569 O O . SER F . 97 ? 16.531 -12.211 -58.125 0.00 0 F +ATOM 21570 C CB . SER F . 97 ? 15.283 -15.524 -58.818 0.00 0 F +ATOM 21571 O OG . SER F . 97 ? 16.545 -15.938 -58.337 0.00 0 F +ATOM 21572 N N . ARG F . 98 ? 15.669 -13.724 -56.686 0.00 0 F +ATOM 21573 C CA . ARG F . 98 ? 15.904 -12.973 -55.465 0.00 0 F +ATOM 21574 C C . ARG F . 98 ? 16.739 -13.830 -54.542 0.00 0 F +ATOM 21575 O O . ARG F . 98 ? 16.536 -15.036 -54.488 0.00 0 F +ATOM 21576 C CB . ARG F . 98 ? 14.547 -12.731 -54.816 0.00 0 F +ATOM 21577 C CG . ARG F . 98 ? 14.528 -11.703 -53.720 0.00 0 F +ATOM 21578 C CD . ARG F . 98 ? 13.106 -11.248 -53.479 0.00 0 F +ATOM 21579 N NE . ARG F . 98 ? 12.353 -12.144 -52.610 0.00 0 F +ATOM 21580 C CZ . ARG F . 98 ? 11.682 -11.745 -51.533 0.00 0 F +ATOM 21581 N NH1 . ARG F . 98 ? 11.659 -10.462 -51.184 -1.09 0 F +ATOM 21582 N NH2 . ARG F . 98 ? 11.025 -12.632 -50.802 0.00 0 F +ATOM 21583 N N . ALA F . 99 ? 17.672 -13.238 -53.804 0.00 0 F +ATOM 21584 C CA . ALA F . 99 ? 18.393 -14.049 -52.818 0.00 0 F +ATOM 21585 C C . ALA F . 99 ? 18.969 -13.319 -51.615 0.00 0 F +ATOM 21586 O O . ALA F . 99 ? 19.296 -12.128 -51.675 0.00 0 F +ATOM 21587 C CB . ALA F . 99 ? 19.462 -14.929 -53.480 0.00 0 F +ATOM 21588 N N . LEU F . 100 ? 19.052 -14.066 -50.517 0.00 0 F +ATOM 21589 C CA . LEU F . 100 ? 19.828 -13.697 -49.342 0.00 0 F +ATOM 21590 C C . LEU F . 100 ? 20.707 -14.898 -49.095 0.00 0 F +ATOM 21591 O O . LEU F . 100 ? 20.420 -15.972 -49.618 0.00 0 F +ATOM 21592 C CB . LEU F . 100 ? 18.924 -13.473 -48.131 0.00 0 F +ATOM 21593 C CG . LEU F . 100 ? 17.706 -12.552 -48.242 0.00 0 F +ATOM 21594 C CD1 . LEU F . 100 ? 16.676 -12.945 -47.191 0.00 0 F +ATOM 21595 C CD2 . LEU F . 100 ? 18.105 -11.088 -48.110 0.00 0 F +ATOM 21596 N N . ALA F . 101 ? 21.768 -14.726 -48.307 0.00 0 F +ATOM 21597 C CA . ALA F . 101 ? 22.700 -15.818 -47.994 0.00 0 F +ATOM 21598 C C . ALA F . 101 ? 21.965 -17.032 -47.417 0.00 0 F +ATOM 21599 O O . ALA F . 101 ? 22.391 -18.184 -47.562 0.00 0 F +ATOM 21600 C CB . ALA F . 101 ? 23.782 -15.331 -47.037 0.00 0 F +ATOM 21601 N N . LEU F . 102 ? 20.827 -16.747 -46.805 0.00 0 F +ATOM 21602 C CA . LEU F . 102 ? 20.081 -17.699 -46.017 0.00 0 F +ATOM 21603 C C . LEU F . 102 ? 18.910 -18.341 -46.780 0.00 0 F +ATOM 21604 O O . LEU F . 102 ? 18.476 -19.447 -46.444 0.00 0 F +ATOM 21605 C CB . LEU F . 102 ? 19.583 -16.955 -44.772 0.00 0 F +ATOM 21606 C CG . LEU F . 102 ? 18.199 -17.281 -44.219 0.00 0 F +ATOM 21607 C CD1 . LEU F . 102 ? 18.338 -18.370 -43.167 0.00 0 F +ATOM 21608 C CD2 . LEU F . 102 ? 17.527 -16.045 -43.655 0.00 0 F +ATOM 21609 N N . TYR F . 103 ? 18.400 -17.643 -47.789 0.00 0 F +ATOM 21610 C CA . TYR F . 103 ? 17.193 -18.044 -48.515 0.00 0 F +ATOM 21611 C C . TYR F . 103 ? 17.338 -17.582 -49.967 0.00 0 F +ATOM 21612 O O . TYR F . 103 ? 17.182 -16.381 -50.283 0.00 0 F +ATOM 21613 C CB . TYR F . 103 ? 15.976 -17.375 -47.878 0.00 0 F +ATOM 21614 C CG . TYR F . 103 ? 14.605 -17.999 -48.115 0.00 0 F +ATOM 21615 C CD1 . TYR F . 103 ? 14.280 -19.264 -47.620 0.00 0 F +ATOM 21616 C CD2 . TYR F . 103 ? 13.603 -17.275 -48.755 0.00 0 F +ATOM 21617 C CE1 . TYR F . 103 ? 13.012 -19.808 -47.807 0.00 0 F +ATOM 21618 C CE2 . TYR F . 103 ? 12.331 -17.801 -48.936 0.00 0 F +ATOM 21619 C CZ . TYR F . 103 ? 12.036 -19.066 -48.467 0.00 0 F +ATOM 21620 O OH . TYR F . 103 ? 10.761 -19.566 -48.663 -2.14 0 F +ATOM 21621 N N . ALA F . 104 ? 17.637 -18.541 -50.842 0.00 0 F +ATOM 21622 C CA . ALA F . 104 ? 17.952 -18.246 -52.225 0.00 0 F +ATOM 21623 C C . ALA F . 104 ? 16.800 -18.576 -53.151 0.00 0 F +ATOM 21624 O O . ALA F . 104 ? 16.271 -19.680 -53.124 0.00 0 F +ATOM 21625 C CB . ALA F . 104 ? 19.213 -18.985 -52.655 0.00 0 F +ATOM 21626 N N . MET F . 105 ? 16.416 -17.592 -53.957 0.00 0 F +ATOM 21627 C CA . MET F . 105 ? 15.544 -17.777 -55.121 0.00 0 F +ATOM 21628 C C . MET F . 105 ? 14.121 -18.236 -54.811 0.00 0 F +ATOM 21629 O O . MET F . 105 ? 13.590 -19.152 -55.442 0.00 0 F +ATOM 21630 C CB . MET F . 105 ? 16.237 -18.634 -56.184 0.00 0 F +ATOM 21631 C CG . MET F . 105 ? 17.628 -18.119 -56.498 0.00 0 F +ATOM 21632 S SD . MET F . 105 ? 18.403 -18.913 -57.910 0.00 0 F +ATOM 21633 C CE . MET F . 105 ? 20.133 -18.566 -57.577 0.00 0 F +ATOM 21634 N N . ASP F . 106 ? 13.508 -17.571 -53.837 0.00 0 F +ATOM 21635 C CA . ASP F . 106 ? 12.116 -17.812 -53.472 0.00 0 F +ATOM 21636 C C . ASP F . 106 ? 11.208 -17.395 -54.606 0.00 0 F +ATOM 21637 O O . ASP F . 106 ? 10.336 -18.154 -55.017 -2.69 0 F +ATOM 21638 C CB . ASP F . 106 ? 11.724 -17.086 -52.171 0.00 0 F +ATOM 21639 C CG . ASP F . 106 ? 12.575 -15.834 -51.885 0.00 0 F +ATOM 21640 O OD1 . ASP F . 106 ? 13.375 -15.397 -52.740 0.00 0 F +ATOM 21641 O OD2 . ASP F . 106 ? 12.443 -15.272 -50.779 -1.07 0 F +ATOM 21642 N N . TYR F . 107 ? 11.443 -16.198 -55.126 0.00 0 F +ATOM 21643 C CA . TYR F . 107 ? 10.600 -15.628 -56.159 0.00 0 F +ATOM 21644 C C . TYR F . 107 ? 11.353 -15.460 -57.474 0.00 0 F +ATOM 21645 O O . TYR F . 107 ? 12.559 -15.215 -57.477 0.00 0 F +ATOM 21646 C CB . TYR F . 107 ? 10.024 -14.302 -55.661 0.00 0 F +ATOM 21647 C CG . TYR F . 107 ? 8.880 -14.502 -54.698 0.00 0 F +ATOM 21648 C CD1 . TYR F . 107 ? 7.563 -14.418 -55.142 0.00 0 F +ATOM 21649 C CD2 . TYR F . 107 ? 9.108 -14.810 -53.347 0.00 0 F +ATOM 21650 C CE1 . TYR F . 107 ? 6.498 -14.623 -54.276 0.00 0 F +ATOM 21651 C CE2 . TYR F . 107 ? 8.047 -15.021 -52.472 0.00 0 F +ATOM 21652 C CZ . TYR F . 107 ? 6.743 -14.923 -52.944 0.00 0 F +ATOM 21653 O OH . TYR F . 107 ? 5.665 -15.115 -52.112 -2.28 0 F +ATOM 21654 N N . TRP F . 108 ? 10.638 -15.608 -58.588 0.00 0 F +ATOM 21655 C CA . TRP F . 108 ? 11.232 -15.523 -59.923 0.00 0 F +ATOM 21656 C C . TRP F . 108 ? 10.397 -14.673 -60.822 0.00 0 F +ATOM 21657 O O . TRP F . 108 ? 9.169 -14.659 -60.711 -0.54 0 F +ATOM 21658 C CB . TRP F . 108 ? 11.335 -16.906 -60.559 0.00 0 F +ATOM 21659 C CG . TRP F . 108 ? 12.254 -17.896 -59.877 0.00 0 F +ATOM 21660 C CD1 . TRP F . 108 ? 12.150 -18.413 -58.590 0.00 0 F +ATOM 21661 C CD2 . TRP F . 108 ? 13.434 -18.561 -60.457 0.00 0 F +ATOM 21662 N NE1 . TRP F . 108 ? 13.160 -19.306 -58.334 0.00 0 F +ATOM 21663 C CE2 . TRP F . 108 ? 13.963 -19.443 -59.410 0.00 0 F +ATOM 21664 C CE3 . TRP F . 108 ? 14.086 -18.505 -61.687 0.00 0 F +ATOM 21665 C CZ2 . TRP F . 108 ? 15.092 -20.227 -59.610 0.00 0 F +ATOM 21666 C CZ3 . TRP F . 108 ? 15.221 -19.299 -61.875 0.00 0 F +ATOM 21667 C CH2 . TRP F . 108 ? 15.711 -20.140 -60.859 0.00 0 F +ATOM 21668 N N . GLY F . 109 ? 11.060 -13.967 -61.738 0.00 0 F +ATOM 21669 C CA . GLY F . 109 ? 10.377 -13.268 -62.827 0.00 0 F +ATOM 21670 C C . GLY F . 109 ? 9.858 -14.258 -63.857 0.00 0 F +ATOM 21671 O O . GLY F . 109 ? 10.172 -15.451 -63.799 0.00 0 F +ATOM 21672 N N . GLN F . 110 ? 9.067 -13.763 -64.807 0.00 0 F +ATOM 21673 C CA . GLN F . 110 ? 8.387 -14.630 -65.779 0.00 0 F +ATOM 21674 C C . GLN F . 110 ? 9.301 -15.159 -66.901 0.00 0 F +ATOM 21675 O O . GLN F . 110 ? 8.943 -16.109 -67.598 -2.28 0 F +ATOM 21676 C CB . GLN F . 110 ? 7.136 -13.947 -66.354 0.00 0 F +ATOM 21677 C CG . GLN F . 110 ? 7.356 -13.165 -67.637 0.00 0 F +ATOM 21678 C CD . GLN F . 110 ? 7.594 -11.682 -67.412 0.00 0 F +ATOM 21679 O OE1 . GLN F . 110 ? 8.183 -11.267 -66.411 0.00 0 F +ATOM 21680 N NE2 . GLN F . 110 ? 7.136 -10.870 -68.358 -1.68 0 F +ATOM 21681 N N . GLY F . 111 ? 10.472 -14.544 -67.061 0.00 0 F +ATOM 21682 C CA . GLY F . 111 ? 11.436 -14.934 -68.089 0.00 0 F +ATOM 21683 C C . GLY F . 111 ? 11.494 -13.976 -69.262 0.00 0 F +ATOM 21684 O O . GLY F . 111 ? 10.508 -13.325 -69.576 -1.21 0 F +ATOM 21685 N N . THR F . 112 ? 12.660 -13.880 -69.896 0.00 0 F +ATOM 21686 C CA . THR F . 112 ? 12.808 -13.136 -71.151 0.00 0 F +ATOM 21687 C C . THR F . 112 ? 13.663 -13.930 -72.137 0.00 0 F +ATOM 21688 O O . THR F . 112 ? 14.814 -14.292 -71.833 0.00 0 F +ATOM 21689 C CB . THR F . 112 ? 13.425 -11.733 -70.947 0.00 0 F +ATOM 21690 O OG1 . THR F . 112 ? 12.620 -10.980 -70.034 0.00 0 F +ATOM 21691 C CG2 . THR F . 112 ? 13.488 -10.979 -72.267 0.00 0 F +ATOM 21692 N N . SER F . 113 ? 13.095 -14.205 -73.312 -1.09 0 F +ATOM 21693 C CA . SER F . 113 ? 13.839 -14.907 -74.357 0.00 0 F +ATOM 21694 C C . SER F . 113 ? 14.574 -13.934 -75.262 0.00 0 F +ATOM 21695 O O . SER F . 113 ? 14.021 -12.944 -75.738 0.00 0 F +ATOM 21696 C CB . SER F . 113 ? 12.945 -15.837 -75.173 0.00 0 F +ATOM 21697 O OG . SER F . 113 ? 11.778 -15.163 -75.600 -0.81 0 F +ATOM 21698 N N . VAL F . 114 ? 15.847 -14.226 -75.448 0.00 0 F +ATOM 21699 C CA . VAL F . 114 ? 16.700 -13.522 -76.372 0.00 0 F +ATOM 21700 C C . VAL F . 114 ? 17.030 -14.506 -77.493 0.00 0 F +ATOM 21701 O O . VAL F . 114 ? 17.827 -15.439 -77.302 0.00 0 F +ATOM 21702 C CB . VAL F . 114 ? 18.011 -13.094 -75.691 0.00 0 F +ATOM 21703 C CG1 . VAL F . 114 ? 18.886 -12.315 -76.658 0.00 0 F +ATOM 21704 C CG2 . VAL F . 114 ? 17.721 -12.278 -74.444 0.00 0 F +ATOM 21705 N N . THR F . 115 ? 16.395 -14.313 -78.646 0.00 0 F +ATOM 21706 C CA . THR F . 115 ? 16.777 -15.032 -79.862 0.00 0 F +ATOM 21707 C C . THR F . 115 ? 17.741 -14.168 -80.688 0.00 0 F +ATOM 21708 O O . THR F . 115 ? 17.539 -12.958 -80.820 0.00 0 F +ATOM 21709 C CB . THR F . 115 ? 15.550 -15.448 -80.691 0.00 0 F +ATOM 21710 O OG1 . THR F . 115 ? 14.576 -14.399 -80.646 -1.07 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F +ATOM 21712 N N . VAL F . 116 ? 18.797 -14.790 -81.214 -1.09 0 F +ATOM 21713 C CA . VAL F . 116 ? 19.829 -14.078 -81.970 0.00 0 F +ATOM 21714 C C . VAL F . 116 ? 19.964 -14.616 -83.401 0.00 0 F +ATOM 21715 O O . VAL F . 116 ? 20.699 -15.581 -83.649 0.00 0 F +ATOM 21716 C CB . VAL F . 116 ? 21.196 -14.132 -81.253 0.00 0 F +ATOM 21717 C CG1 . VAL F . 116 ? 22.240 -13.329 -82.014 0.00 0 F +ATOM 21718 C CG2 . VAL F . 116 ? 21.076 -13.605 -79.835 0.00 0 F +ATOM 21719 N N . SER F . 117 ? 19.262 -13.983 -84.341 0.00 0 F +ATOM 21720 C CA . SER F . 117 ? 19.268 -14.426 -85.737 0.00 0 F +ATOM 21721 C C . SER F . 117 ? 19.354 -13.274 -86.740 0.00 0 F +ATOM 21722 O O . SER F . 117 ? 18.677 -12.253 -86.591 -3.21 0 F +ATOM 21723 C CB . SER F . 117 ? 18.031 -15.279 -86.025 0.00 0 F +ATOM 21724 O OG . SER F . 117 ? 18.108 -15.890 -87.303 -2.95 0 F +ATOM 21725 N N . SER F . 118 ? 20.184 -13.457 -87.766 0.00 0 F +ATOM 21726 C CA . SER F . 118 ? 20.314 -12.476 -88.844 0.00 0 F +ATOM 21727 C C . SER F . 118 ? 19.188 -12.645 -89.859 0.00 0 F +ATOM 21728 O O . SER F . 118 ? 19.328 -12.314 -91.037 -0.81 0 F +ATOM 21729 C CB . SER F . 118 ? 21.698 -12.554 -89.509 0.00 0 F +ATOM 21730 O OG . SER F . 118 ? 22.101 -13.894 -89.703 -0.95 0 F +ATOM 21731 N N . ALA F . 119 ? 18.061 -13.154 -89.376 0.00 0 F +ATOM 21732 C CA . ALA F . 119 ? 16.887 -13.366 -90.197 0.00 0 F +ATOM 21733 C C . ALA F . 119 ? 15.901 -12.243 -89.986 0.00 0 F +ATOM 21734 O O . ALA F . 119 ? 15.546 -11.927 -88.852 -3.62 0 F +ATOM 21735 C CB . ALA F . 119 ? 16.242 -14.691 -89.848 0.00 0 F +ATOM 21736 N N . LYS F . 120 ? 15.462 -11.641 -91.084 0.00 0 F +ATOM 21737 C CA . LYS F . 120 ? 14.417 -10.623 -91.055 0.00 0 F +ATOM 21738 C C . LYS F . 120 ? 13.057 -11.278 -90.816 0.00 0 F +ATOM 21739 O O . LYS F . 120 ? 12.932 -12.504 -90.906 0.00 0 F +ATOM 21740 C CB . LYS F . 120 ? 14.406 -9.833 -92.371 0.00 0 F +ATOM 21741 C CG . LYS F . 120 ? 14.875 -10.631 -93.580 0.00 0 F +ATOM 21742 C CD . LYS F . 120 ? 14.231 -10.170 -94.873 0.00 0 F +ATOM 21743 C CE . LYS F . 120 ? 14.653 -11.095 -96.004 0.00 0 F +ATOM 21744 N NZ . LYS F . 120 ? 14.100 -10.662 -97.314 0.00 0 F +ATOM 21745 N N . THR F . 121 ? 12.044 -10.466 -90.515 -1.09 0 F +ATOM 21746 C CA . THR F . 121 ? 10.683 -10.965 -90.378 0.00 0 F +ATOM 21747 C C . THR F . 121 ? 10.293 -11.668 -91.662 0.00 0 F +ATOM 21748 O O . THR F . 121 ? 10.711 -11.255 -92.745 0.00 0 F +ATOM 21749 C CB . THR F . 121 ? 9.693 -9.825 -90.084 0.00 0 F +ATOM 21750 O OG1 . THR F . 121 ? 10.027 -9.231 -88.828 -2.95 0 F +ATOM 21751 C CG2 . THR F . 121 ? 8.246 -10.327 -90.022 0.00 0 F +ATOM 21752 N N . THR F . 122 ? 9.525 -12.749 -91.535 0.00 0 F +ATOM 21753 C CA . THR F . 122 ? 8.969 -13.453 -92.693 0.00 0 F +ATOM 21754 C C . THR F . 122 ? 7.604 -14.076 -92.375 0.00 0 F +ATOM 21755 O O . THR F . 122 ? 7.442 -14.712 -91.328 0.00 0 F +ATOM 21756 C CB . THR F . 122 ? 9.918 -14.555 -93.197 0.00 0 F +ATOM 21757 O OG1 . THR F . 122 ? 11.279 -14.152 -92.989 -2.14 0 F +ATOM 21758 C CG2 . THR F . 122 ? 9.687 -14.816 -94.674 0.00 0 F +ATOM 21759 N N . PRO F . 123 ? 6.612 -13.887 -93.270 0.00 0 F +ATOM 21760 C CA . PRO F . 123 ? 5.353 -14.617 -93.113 0.00 0 F +ATOM 21761 C C . PRO F . 123 ? 5.549 -16.126 -93.329 0.00 0 F +ATOM 21762 O O . PRO F . 123 ? 6.473 -16.534 -94.045 -1.07 0 F +ATOM 21763 C CB . PRO F . 123 ? 4.457 -14.024 -94.211 0.00 0 F +ATOM 21764 C CG . PRO F . 123 ? 5.402 -13.462 -95.215 0.00 0 F +ATOM 21765 C CD . PRO F . 123 ? 6.562 -12.950 -94.408 0.00 0 F +ATOM 21766 N N . PRO F . 124 ? 4.698 -16.953 -92.698 0.00 0 F +ATOM 21767 C CA . PRO F . 124 ? 4.793 -18.392 -92.904 0.00 0 F +ATOM 21768 C C . PRO F . 124 ? 4.041 -18.844 -94.153 0.00 0 F +ATOM 21769 O O . PRO F . 124 ? 2.982 -18.296 -94.470 -1.07 0 F +ATOM 21770 C CB . PRO F . 124 ? 4.118 -18.957 -91.657 0.00 0 F +ATOM 21771 C CG . PRO F . 124 ? 3.100 -17.933 -91.285 0.00 0 F +ATOM 21772 C CD . PRO F . 124 ? 3.637 -16.598 -91.736 0.00 0 F +ATOM 21773 N N . SER F . 125 ? 4.588 -19.829 -94.857 0.00 0 F +ATOM 21774 C CA . SER F . 125 ? 3.852 -20.468 -95.941 0.00 0 F +ATOM 21775 C C . SER F . 125 ? 3.007 -21.610 -95.385 0.00 0 F +ATOM 21776 O O . SER F . 125 ? 3.475 -22.402 -94.559 0.00 0 F +ATOM 21777 C CB . SER F . 125 ? 4.795 -20.948 -97.039 0.00 0 F +ATOM 21778 O OG . SER F . 125 ? 5.161 -19.862 -97.867 0.00 0 F +ATOM 21779 N N . VAL F . 126 ? 1.754 -21.668 -95.822 -3.28 0 F +ATOM 21780 C CA . VAL F . 126 ? 0.803 -22.646 -95.302 0.00 0 F +ATOM 21781 C C . VAL F . 126 ? 0.411 -23.647 -96.383 0.00 0 F +ATOM 21782 O O . VAL F . 126 ? -0.330 -23.324 -97.313 -1.07 0 F +ATOM 21783 C CB . VAL F . 126 ? -0.453 -21.961 -94.718 0.00 0 F +ATOM 21784 C CG1 . VAL F . 126 ? -1.416 -22.985 -94.136 0.00 0 F +ATOM 21785 C CG2 . VAL F . 126 ? -0.055 -20.963 -93.648 0.00 0 F +ATOM 21786 N N . TYR F . 127 ? 0.916 -24.865 -96.256 0.00 0 F +ATOM 21787 C CA . TYR F . 127 ? 0.620 -25.901 -97.225 0.00 0 F +ATOM 21788 C C . TYR F . 127 ? -0.309 -26.959 -96.633 0.00 0 F +ATOM 21789 O O . TYR F . 127 ? -0.073 -27.428 -95.523 0.00 0 F +ATOM 21790 C CB . TYR F . 127 ? 1.909 -26.543 -97.712 0.00 0 F +ATOM 21791 C CG . TYR F . 127 ? 2.914 -25.572 -98.292 0.00 0 F +ATOM 21792 C CD1 . TYR F . 127 ? 2.594 -24.744 -99.369 0.00 0 F +ATOM 21793 C CD2 . TYR F . 127 ? 4.200 -25.507 -97.780 0.00 0 F +ATOM 21794 C CE1 . TYR F . 127 ? 3.529 -23.867 -99.905 0.00 0 F +ATOM 21795 C CE2 . TYR F . 127 ? 5.144 -24.637 -98.305 0.00 0 F +ATOM 21796 C CZ . TYR F . 127 ? 4.810 -23.823 -99.365 0.00 0 F +ATOM 21797 O OH . TYR F . 127 ? 5.778 -22.976 -99.863 -1.88 0 F +ATOM 21798 N N . PRO F . 128 ? -1.390 -27.311 -97.360 0.00 0 F +ATOM 21799 C CA . PRO F . 128 ? -2.283 -28.412 -96.982 0.00 0 F +ATOM 21800 C C . PRO F . 128 ? -1.594 -29.782 -96.911 0.00 0 F +ATOM 21801 O O . PRO F . 128 ? -0.670 -30.056 -97.673 -2.14 0 F +ATOM 21802 C CB . PRO F . 128 ? -3.334 -28.419 -98.107 0.00 0 F +ATOM 21803 C CG . PRO F . 128 ? -2.796 -27.540 -99.191 0.00 0 F +ATOM 21804 C CD . PRO F . 128 ? -1.942 -26.535 -98.487 0.00 0 F +ATOM 21805 N N . LEU F . 129 ? -2.047 -30.628 -95.993 0.00 0 F +ATOM 21806 C CA . LEU F . 129 ? -1.610 -32.021 -95.945 0.00 0 F +ATOM 21807 C C . LEU F . 129 ? -2.805 -32.982 -96.055 0.00 0 F +ATOM 21808 O O . LEU F . 129 ? -3.393 -33.380 -95.049 0.00 0 F +ATOM 21809 C CB . LEU F . 129 ? -0.794 -32.305 -94.676 0.00 0 F +ATOM 21810 C CG . LEU F . 129 ? 0.406 -31.426 -94.304 0.00 0 F +ATOM 21811 C CD1 . LEU F . 129 ? 1.023 -31.919 -93.006 0.00 0 F +ATOM 21812 C CD2 . LEU F . 129 ? 1.461 -31.386 -95.399 0.00 0 F +ATOM 21813 N N . ALA F . 130 ? -3.166 -33.324 -97.292 -2.19 0 F +ATOM 21814 C CA . ALA F . 130 ? -4.201 -34.320 -97.585 0.00 0 F +ATOM 21815 C C . ALA F . 130 ? -3.561 -35.705 -97.703 0.00 0 F +ATOM 21816 O O . ALA F . 130 ? -2.417 -35.810 -98.143 -1.07 0 F +ATOM 21817 C CB . ALA F . 130 ? -4.926 -33.958 -98.873 0.00 0 F +ATOM 21818 N N . PRO F . 131 ? -4.291 -36.776 -97.325 0.00 0 F +ATOM 21819 C CA . PRO F . 131 ? -3.632 -38.082 -97.329 0.00 0 F +ATOM 21820 C C . PRO F . 131 ? -3.391 -38.588 -98.750 0.00 0 F +ATOM 21821 O O . PRO F . 131 ? -4.138 -38.226 -99.670 -0.40 0 F +ATOM 21822 C CB . PRO F . 131 ? -4.637 -38.979 -96.607 0.00 0 F +ATOM 21823 C CG . PRO F . 131 ? -5.965 -38.366 -96.900 0.00 0 F +ATOM 21824 C CD . PRO F . 131 ? -5.739 -36.887 -97.052 0.00 0 F +ATOM 21825 N N . GLY F . 132 ? -2.348 -39.401 -98.922 -1.09 0 F +ATOM 21826 C CA . GLY F . 132 ? -2.066 -40.041-100.211 0.00 0 F +ATOM 21827 C C . GLY F . 132 ? -3.134 -41.057-100.597 0.00 0 F +ATOM 21828 O O . GLY F . 132 ? -3.465 -41.209-101.776 -0.95 0 F +ATOM 21829 N N . SER F . 133 ? -3.669 -41.742 -99.585 -2.19 0 F +ATOM 21830 C CA . SER F . 133 ? -4.715 -42.750 -99.750 0.00 0 F +ATOM 21831 C C . SER F . 133 ? -5.776 -42.587 -98.656 0.00 0 F +ATOM 21832 O O . SER F . 133 ? -5.491 -42.014 -97.596 -1.07 0 F +ATOM 21833 C CB . SER F . 133 ? -4.105 -44.149 -99.664 0.00 0 F +ATOM 21834 O OG . SER F . 133 ? -2.921 -44.246-100.436 -0.14 0 F +ATOM 21835 N N . ALA F . 134 ? -6.991 -43.088 -98.906 -0.84 0 F +ATOM 21836 C CA . ALA F . 134 ? -8.044 -43.118 -97.881 0.00 0 F +ATOM 21837 C C . ALA F . 134 ? -7.752 -44.235 -96.866 0.00 0 F +ATOM 21838 O O . ALA F . 134 ? -8.483 -45.226 -96.780 0.00 0 F +ATOM 21839 C CB . ALA F . 134 ? -9.416 -43.290 -98.520 0.00 0 F +ATOM 21840 N N . ALA F . 135 ? -6.673 -44.054 -96.101 0.00 0 F +ATOM 21841 C CA . ALA F . 135 ? -6.105 -45.109 -95.255 0.00 0 F +ATOM 21842 C C . ALA F . 135 ? -6.137 -44.767 -93.766 0.00 0 F +ATOM 21843 O O . ALA F . 135 ? -5.186 -44.202 -93.229 0.00 0 F +ATOM 21844 C CB . ALA F . 135 ? -4.680 -45.431 -95.700 0.00 0 F +ATOM 21845 N N . GLN F . 136 ? -7.232 -45.146 -93.110 -3.28 0 F +ATOM 21846 C CA . GLN F . 136 ? -7.482 -44.817 -91.702 0.00 0 F +ATOM 21847 C C . GLN F . 136 ? -7.325 -46.006 -90.752 0.00 0 F +ATOM 21848 O O . GLN F . 136 ? -7.987 -47.028 -90.924 -3.35 0 F +ATOM 21849 C CB . GLN F . 136 ? -8.883 -44.208 -91.537 0.00 0 F +ATOM 21850 C CG . GLN F . 136 ? -10.001 -44.885 -92.331 0.00 0 F +ATOM 21851 C CD . GLN F . 136 ? -10.270 -44.218 -93.672 0.00 0 F +ATOM 21852 O OE1 . GLN F . 136 ? -9.420 -43.507 -94.217 -2.14 0 F +ATOM 21853 N NE2 . GLN F . 136 ? -11.464 -44.444 -94.210 -1.26 0 F +ATOM 21854 N N . THR F . 137 ? -6.462 -45.856 -89.744 -1.09 0 F +ATOM 21855 C CA . THR F . 137 ? -6.221 -46.900 -88.727 0.00 0 F +ATOM 21856 C C . THR F . 137 ? -7.492 -47.213 -87.922 0.00 0 F +ATOM 21857 O O . THR F . 137 ? -7.614 -48.292 -87.327 -0.54 0 F +ATOM 21858 C CB . THR F . 137 ? -5.064 -46.523 -87.760 0.00 0 F +ATOM 21859 O OG1 . THR F . 137 ? -3.948 -46.021 -88.505 -1.07 0 F +ATOM 21860 C CG2 . THR F . 137 ? -4.604 -47.729 -86.932 0.00 0 F +ATOM 21861 N N . ASN F . 138 ? -8.430 -46.265 -87.907 0.00 0 F +ATOM 21862 C CA . ASN F . 138 ? -9.733 -46.480 -87.289 0.00 0 F +ATOM 21863 C C . ASN F . 138 ? -10.852 -45.803 -88.094 0.00 0 F +ATOM 21864 O O . ASN F . 138 ? -10.733 -45.615 -89.309 0.00 0 F +ATOM 21865 C CB . ASN F . 138 ? -9.716 -46.008 -85.829 0.00 0 F +ATOM 21866 C CG . ASN F . 138 ? -10.520 -46.913 -84.911 0.00 0 F +ATOM 21867 O OD1 . ASN F . 138 ? -11.622 -47.344 -85.253 -2.55 0 F +ATOM 21868 N ND2 . ASN F . 138 ? -9.972 -47.203 -83.734 -1.26 0 F +ATOM 21869 N N . SER F . 139 ? -11.941 -45.458 -87.417 0.00 0 F +ATOM 21870 C CA . SER F . 139 ? -13.011 -44.662 -88.006 0.00 0 F +ATOM 21871 C C . SER F . 139 ? -12.557 -43.204 -88.214 0.00 0 F +ATOM 21872 O O . SER F . 139 ? -13.337 -42.351 -88.653 0.00 0 F +ATOM 21873 C CB . SER F . 139 ? -14.244 -44.727 -87.098 0.00 0 F +ATOM 21874 O OG . SER F . 139 ? -15.214 -43.753 -87.442 0.00 0 F +ATOM 21875 N N . MET F . 140 ? -11.283 -42.943 -87.918 0.00 0 F +ATOM 21876 C CA . MET F . 140 ? -10.728 -41.591 -87.874 0.00 0 F +ATOM 21877 C C . MET F . 140 ? -9.676 -41.375 -88.966 0.00 0 F +ATOM 21878 O O . MET F . 140 ? -8.733 -42.161 -89.089 -3.21 0 F +ATOM 21879 C CB . MET F . 140 ? -10.085 -41.338 -86.501 0.00 0 F +ATOM 21880 C CG . MET F . 140 ? -10.838 -41.899 -85.298 0.00 0 F +ATOM 21881 S SD . MET F . 140 ? -12.029 -40.743 -84.596 0.00 0 F +ATOM 21882 C CE . MET F . 140 ? -10.970 -39.806 -83.493 0.00 0 F +ATOM 21883 N N . VAL F . 141 ? -9.843 -40.309 -89.748 0.00 0 F +ATOM 21884 C CA . VAL F . 141 ? -8.828 -39.867 -90.717 0.00 0 F +ATOM 21885 C C . VAL F . 141 ? -8.002 -38.689 -90.163 0.00 0 F +ATOM 21886 O O . VAL F . 141 ? -8.499 -37.881 -89.365 0.00 0 F +ATOM 21887 C CB . VAL F . 141 ? -9.460 -39.505 -92.088 0.00 0 F +ATOM 21888 C CG1 . VAL F . 141 ? -10.104 -38.125 -92.064 0.00 0 F +ATOM 21889 C CG2 . VAL F . 141 ? -8.424 -39.593 -93.200 0.00 0 F +ATOM 21890 N N . THR F . 142 ? -6.744 -38.598 -90.583 -2.19 0 F +ATOM 21891 C CA . THR F . 142 ? -5.864 -37.535 -90.129 0.00 0 F +ATOM 21892 C C . THR F . 142 ? -5.618 -36.524 -91.240 0.00 0 F +ATOM 21893 O O . THR F . 142 ? -5.354 -36.890 -92.381 0.00 0 F +ATOM 21894 C CB . THR F . 142 ? -4.544 -38.114 -89.587 0.00 0 F +ATOM 21895 O OG1 . THR F . 142 ? -4.828 -38.980 -88.480 -2.14 0 F +ATOM 21896 C CG2 . THR F . 142 ? -3.615 -37.020 -89.109 0.00 0 F +ATOM 21897 N N . LEU F . 143 ? -5.735 -35.247 -90.902 0.00 0 F +ATOM 21898 C CA . LEU F . 143 ? -5.428 -34.163 -91.834 0.00 0 F +ATOM 21899 C C . LEU F . 143 ? -4.403 -33.227 -91.217 0.00 0 F +ATOM 21900 O O . LEU F . 143 ? -4.272 -33.171 -89.998 0.00 0 F +ATOM 21901 C CB . LEU F . 143 ? -6.691 -33.386 -92.202 0.00 0 F +ATOM 21902 C CG . LEU F . 143 ? -7.782 -34.115 -92.982 0.00 0 F +ATOM 21903 C CD1 . LEU F . 143 ? -9.116 -33.402 -92.810 0.00 0 F +ATOM 21904 C CD2 . LEU F . 143 ? -7.406 -34.230 -94.452 0.00 0 F +ATOM 21905 N N . GLY F . 144 ? -3.685 -32.488 -92.058 0.00 0 F +ATOM 21906 C CA . GLY F . 144 ? -2.595 -31.652 -91.574 0.00 0 F +ATOM 21907 C C . GLY F . 144 ? -2.428 -30.303 -92.243 0.00 0 F +ATOM 21908 O O . GLY F . 144 ? -3.021 -30.032 -93.295 0.00 0 F +ATOM 21909 N N . CYS F . 145 ? -1.628 -29.454 -91.598 0.00 0 F +ATOM 21910 C CA . CYS F . 145 ? -1.152 -28.205 -92.177 0.00 0 F +ATOM 21911 C C . CYS F . 145 ? 0.327 -28.061 -91.905 0.00 0 F +ATOM 21912 O O . CYS F . 145 ? 0.790 -28.314 -90.794 0.00 0 F +ATOM 21913 C CB . CYS F . 145 ? -1.907 -27.001 -91.619 0.00 0 F +ATOM 21914 S SG . CYS F . 145 ? -3.193 -26.431 -92.749 0.00 0 F +ATOM 21915 N N . LEU F . 146 ? 1.066 -27.668 -92.933 0.00 0 F +ATOM 21916 C CA . LEU F . 146 ? 2.491 -27.431 -92.803 0.00 0 F +ATOM 21917 C C . LEU F . 146 ? 2.741 -25.944 -92.918 0.00 0 F +ATOM 21918 O O . LEU F . 146 ? 2.326 -25.303 -93.889 0.00 0 F +ATOM 21919 C CB . LEU F . 146 ? 3.286 -28.206 -93.857 0.00 0 F +ATOM 21920 C CG . LEU F . 146 ? 4.793 -27.935 -93.882 0.00 0 F +ATOM 21921 C CD1 . LEU F . 146 ? 5.497 -28.493 -92.652 0.00 0 F +ATOM 21922 C CD2 . LEU F . 146 ? 5.409 -28.489 -95.157 0.00 0 F +ATOM 21923 N N . VAL F . 147 ? 3.423 -25.411 -91.908 0.00 0 F +ATOM 21924 C CA . VAL F . 147 ? 3.656 -23.974 -91.761 0.00 0 F +ATOM 21925 C C . VAL F . 147 ? 5.164 -23.731 -91.750 0.00 0 F +ATOM 21926 O O . VAL F . 147 ? 5.843 -24.056 -90.774 0.00 0 F +ATOM 21927 C CB . VAL F . 147 ? 2.991 -23.453 -90.465 0.00 0 F +ATOM 21928 C CG1 . VAL F . 147 ? 3.415 -22.033 -90.159 0.00 0 F +ATOM 21929 C CG2 . VAL F . 147 ? 1.476 -23.535 -90.568 0.00 0 F +ATOM 21930 N N . LYS F . 148 ? 5.699 -23.185 -92.838 0.00 0 F +ATOM 21931 C CA . LYS F . 148 ? 7.158 -23.146 -92.968 0.00 0 F +ATOM 21932 C C . LYS F . 148 ? 7.759 -21.865 -93.543 0.00 0 F +ATOM 21933 O O . LYS F . 148 ? 7.132 -21.170 -94.352 -4.29 0 F +ATOM 21934 C CB . LYS F . 148 ? 7.675 -24.383 -93.724 0.00 0 F +ATOM 21935 C CG . LYS F . 148 ? 7.664 -24.308 -95.249 0.00 0 F +ATOM 21936 C CD . LYS F . 148 ? 8.065 -25.637 -95.889 0.00 0 F +ATOM 21937 C CE . LYS F . 148 ? 9.411 -26.162 -95.400 0.00 0 F +ATOM 21938 N NZ . LYS F . 148 ? 10.575 -25.442 -95.977 0.00 0 F +ATOM 21939 N N . GLY F . 149 ? 8.982 -21.580 -93.096 0.00 0 F +ATOM 21940 C CA . GLY F . 149 ? 9.770 -20.448 -93.572 0.00 0 F +ATOM 21941 C C . GLY F . 149 ? 9.605 -19.130 -92.829 0.00 0 F +ATOM 21942 O O . GLY F . 149 ? 10.062 -18.095 -93.322 -0.40 0 F +ATOM 21943 N N . TYR F . 150 ? 8.985 -19.165 -91.646 0.00 0 F +ATOM 21944 C CA . TYR F . 150 ? 8.598 -17.941 -90.918 0.00 0 F +ATOM 21945 C C . TYR F . 150 ? 9.566 -17.500 -89.821 0.00 0 F +ATOM 21946 O O . TYR F . 150 ? 10.371 -18.288 -89.335 0.00 0 F +ATOM 21947 C CB . TYR F . 150 ? 7.190 -18.084 -90.330 0.00 0 F +ATOM 21948 C CG . TYR F . 150 ? 7.076 -19.114 -89.227 0.00 0 F +ATOM 21949 C CD1 . TYR F . 150 ? 7.176 -18.744 -87.888 0.00 0 F +ATOM 21950 C CD2 . TYR F . 150 ? 6.867 -20.457 -89.522 0.00 0 F +ATOM 21951 C CE1 . TYR F . 150 ? 7.075 -19.681 -86.875 0.00 0 F +ATOM 21952 C CE2 . TYR F . 150 ? 6.769 -21.405 -88.514 0.00 0 F +ATOM 21953 C CZ . TYR F . 150 ? 6.871 -21.009 -87.195 0.00 0 F +ATOM 21954 O OH . TYR F . 150 ? 6.772 -21.946 -86.198 0.00 0 F +ATOM 21955 N N . PHE F . 151 ? 9.456 -16.229 -89.439 0.00 0 F +ATOM 21956 C CA . PHE F . 151 ? 10.278 -15.609 -88.398 0.00 0 F +ATOM 21957 C C . PHE F . 151 ? 9.550 -14.373 -87.879 0.00 0 F +ATOM 21958 O O . PHE F . 151 ? 9.125 -13.539 -88.677 0.00 0 F +ATOM 21959 C CB . PHE F . 151 ? 11.627 -15.179 -88.967 0.00 0 F +ATOM 21960 C CG . PHE F . 151 ? 12.655 -14.863 -87.923 0.00 0 F +ATOM 21961 C CD1 . PHE F . 151 ? 12.650 -13.639 -87.261 0.00 0 F +ATOM 21962 C CD2 . PHE F . 151 ? 13.647 -15.788 -87.607 0.00 0 F +ATOM 21963 C CE1 . PHE F . 151 ? 13.608 -13.352 -86.297 0.00 0 F +ATOM 21964 C CE2 . PHE F . 151 ? 14.608 -15.508 -86.646 0.00 0 F +ATOM 21965 C CZ . PHE F . 151 ? 14.590 -14.287 -85.992 0.00 0 F +ATOM 21966 N N . PRO F . 152 ? 9.430 -14.223 -86.546 0.00 0 F +ATOM 21967 C CA . PRO F . 152 ? 9.989 -15.024 -85.470 0.00 0 F +ATOM 21968 C C . PRO F . 152 ? 8.985 -16.001 -84.860 0.00 0 F +ATOM 21969 O O . PRO F . 152 ? 7.965 -16.298 -85.474 0.00 0 F +ATOM 21970 C CB . PRO F . 152 ? 10.368 -13.962 -84.442 0.00 0 F +ATOM 21971 C CG . PRO F . 152 ? 9.344 -12.885 -84.636 0.00 0 F +ATOM 21972 C CD . PRO F . 152 ? 8.721 -13.055 -86.000 0.00 0 F +ATOM 21973 N N . GLU F . 153 ? 9.268 -16.433 -83.633 0.00 0 F +ATOM 21974 C CA . GLU F . 153 ? 8.660 -17.622 -83.028 0.00 0 F +ATOM 21975 C C . GLU F . 153 ? 7.128 -17.747 -82.995 0.00 0 F +ATOM 21976 O O . GLU F . 153 ? 6.601 -18.776 -83.431 -0.40 0 F +ATOM 21977 C CB . GLU F . 153 ? 9.254 -17.888 -81.631 0.00 0 F +ATOM 21978 C CG . GLU F . 153 ? 8.855 -19.224 -81.006 0.00 0 F +ATOM 21979 C CD . GLU F . 153 ? 9.152 -20.431 -81.893 0.00 0 F +ATOM 21980 O OE1 . GLU F . 153 ? 10.028 -20.334 -82.781 0.00 0 F +ATOM 21981 O OE2 . GLU F . 153 ? 8.508 -21.487 -81.698 -2.95 0 F +ATOM 21982 N N . PRO F . 154 ? 6.409 -16.728 -82.480 0.00 0 F +ATOM 21983 C CA . PRO F . 154 ? 4.984 -16.988 -82.237 0.00 0 F +ATOM 21984 C C . PRO F . 154 ? 4.195 -17.223 -83.525 0.00 0 F +ATOM 21985 O O . PRO F . 154 ? 4.294 -16.433 -84.462 0.00 0 F +ATOM 21986 C CB . PRO F . 154 ? 4.494 -15.717 -81.532 0.00 0 F +ATOM 21987 C CG . PRO F . 154 ? 5.721 -14.919 -81.221 0.00 0 F +ATOM 21988 C CD . PRO F . 154 ? 6.764 -15.326 -82.208 0.00 0 F +ATOM 21989 N N . VAL F . 155 ? 3.456 -18.330 -83.555 -1.09 0 F +ATOM 21990 C CA . VAL F . 155 ? 2.499 -18.674 -84.605 0.00 0 F +ATOM 21991 C C . VAL F . 155 ? 1.417 -19.527 -83.939 0.00 0 F +ATOM 21992 O O . VAL F . 155 ? 1.727 -20.397 -83.121 -1.21 0 F +ATOM 21993 C CB . VAL F . 155 ? 3.180 -19.464 -85.754 0.00 0 F +ATOM 21994 C CG1 . VAL F . 155 ? 2.257 -20.514 -86.354 0.00 0 F +ATOM 21995 C CG2 . VAL F . 155 ? 3.659 -18.529 -86.849 0.00 0 F +ATOM 21996 N N . THR F . 156 ? 0.151 -19.270 -84.261 0.00 0 F +ATOM 21997 C CA . THR F . 156 ? -0.942 -20.089 -83.725 0.00 0 F +ATOM 21998 C C . THR F . 156 ? -1.700 -20.827 -84.831 0.00 0 F +ATOM 21999 O O . THR F . 156 ? -1.928 -20.282 -85.919 0.00 0 F +ATOM 22000 C CB . THR F . 156 ? -1.945 -19.269 -82.876 0.00 0 F +ATOM 22001 O OG1 . THR F . 156 ? -2.459 -18.179 -83.653 -0.14 0 F +ATOM 22002 C CG2 . THR F . 156 ? -1.288 -18.736 -81.601 0.00 0 F +ATOM 22003 N N . VAL F . 157 ? -2.091 -22.066 -84.530 -1.09 0 F +ATOM 22004 C CA . VAL F . 157 ? -2.825 -22.915 -85.466 0.00 0 F +ATOM 22005 C C . VAL F . 157 ? -4.184 -23.330 -84.891 0.00 0 F +ATOM 22006 O O . VAL F . 157 ? -4.268 -23.857 -83.779 0.00 0 F +ATOM 22007 C CB . VAL F . 157 ? -1.999 -24.158 -85.877 0.00 0 F +ATOM 22008 C CG1 . VAL F . 157 ? -2.847 -25.140 -86.679 0.00 0 F +ATOM 22009 C CG2 . VAL F . 157 ? -0.768 -23.742 -86.672 0.00 0 F +ATOM 22010 N N . THR F . 158 ? -5.241 -23.089 -85.665 0.00 0 F +ATOM 22011 C CA . THR F . 158 ? -6.601 -23.389 -85.242 0.00 0 F +ATOM 22012 C C . THR F . 158 ? -7.354 -24.126 -86.337 0.00 0 F +ATOM 22013 O O . THR F . 158 ? -7.160 -23.861 -87.525 0.00 0 F +ATOM 22014 C CB . THR F . 158 ? -7.387 -22.106 -84.937 0.00 0 F +ATOM 22015 O OG1 . THR F . 158 ? -6.476 -21.027 -84.687 -2.28 0 F +ATOM 22016 C CG2 . THR F . 158 ? -8.278 -22.311 -83.734 0.00 0 F +ATOM 22017 N N . TRP F . 159 ? -8.231 -25.038 -85.933 0.00 0 F +ATOM 22018 C CA . TRP F . 159 ? -9.029 -25.786 -86.893 0.00 0 F +ATOM 22019 C C . TRP F . 159 ? -10.474 -25.358 -86.865 0.00 0 F +ATOM 22020 O O . TRP F . 159 ? -11.206 -25.637 -85.906 0.00 0 F +ATOM 22021 C CB . TRP F . 159 ? -8.867 -27.289 -86.677 0.00 0 F +ATOM 22022 C CG . TRP F . 159 ? -7.453 -27.771 -86.923 0.00 0 F +ATOM 22023 C CD1 . TRP F . 159 ? -6.452 -27.993 -85.977 0.00 0 F +ATOM 22024 C CD2 . TRP F . 159 ? -6.830 -28.096 -88.216 0.00 0 F +ATOM 22025 N NE1 . TRP F . 159 ? -5.295 -28.423 -86.578 0.00 0 F +ATOM 22026 C CE2 . TRP F . 159 ? -5.453 -28.507 -87.917 0.00 0 F +ATOM 22027 C CE3 . TRP F . 159 ? -7.261 -28.096 -89.538 0.00 0 F +ATOM 22028 C CZ2 . TRP F . 159 ? -4.569 -28.892 -88.913 0.00 0 F +ATOM 22029 C CZ3 . TRP F . 159 ? -6.359 -28.483 -90.533 0.00 0 F +ATOM 22030 C CH2 . TRP F . 159 ? -5.048 -28.873 -90.226 0.00 0 F +ATOM 22031 N N . ASN F . 160 ? -10.876 -24.667 -87.933 0.00 0 F +ATOM 22032 C CA . ASN F . 160 ? -12.228 -24.123 -88.105 0.00 0 F +ATOM 22033 C C . ASN F . 160 ? -12.637 -23.161 -86.991 0.00 0 F +ATOM 22034 O O . ASN F . 160 ? -13.428 -23.511 -86.108 0.00 0 F +ATOM 22035 C CB . ASN F . 160 ? -13.261 -25.242 -88.299 0.00 0 F +ATOM 22036 C CG . ASN F . 160 ? -13.173 -25.885 -89.671 0.00 0 F +ATOM 22037 O OD1 . ASN F . 160 ? -13.237 -25.204 -90.700 0.00 0 F +ATOM 22038 N ND2 . ASN F . 160 ? -13.036 -27.207 -89.694 0.00 0 F +ATOM 22039 N N . SER F . 161 ? -12.075 -21.950 -87.049 -0.42 0 F +ATOM 22040 C CA . SER F . 161 ? -12.303 -20.889 -86.057 0.00 0 F +ATOM 22041 C C . SER F . 161 ? -11.738 -21.251 -84.679 0.00 0 F +ATOM 22042 O O . SER F . 161 ? -11.205 -20.394 -83.964 -2.69 0 F +ATOM 22043 C CB . SER F . 161 ? -13.798 -20.553 -85.939 0.00 0 F +ATOM 22044 O OG . SER F . 161 ? -14.459 -20.700 -87.184 -0.54 0 F +ATOM 22045 N N . GLY F . 162 ? -11.855 -22.531 -84.334 0.00 0 F +ATOM 22046 C CA . GLY F . 162 ? -11.566 -23.038 -82.999 0.00 0 F +ATOM 22047 C C . GLY F . 162 ? -12.618 -24.045 -82.571 0.00 0 F +ATOM 22048 O O . GLY F . 162 ? -12.554 -24.575 -81.457 0.00 0 F +ATOM 22049 N N . SER F . 163 ? -13.578 -24.308 -83.466 0.00 0 F +ATOM 22050 C CA . SER F . 163 ? -14.690 -25.244 -83.225 0.00 0 F +ATOM 22051 C C . SER F . 163 ? -14.202 -26.662 -82.943 0.00 0 F +ATOM 22052 O O . SER F . 163 ? -14.857 -27.430 -82.231 0.00 0 F +ATOM 22053 C CB . SER F . 163 ? -15.639 -25.285 -84.427 0.00 0 F +ATOM 22054 O OG . SER F . 163 ? -15.985 -23.986 -84.862 0.00 0 F +ATOM 22055 N N . LEU F . 164 ? -13.052 -26.993 -83.520 0.00 0 F +ATOM 22056 C CA . LEU F . 164 ? -12.461 -28.312 -83.413 0.00 0 F +ATOM 22057 C C . LEU F . 164 ? -11.114 -28.171 -82.718 0.00 0 F +ATOM 22058 O O . LEU F . 164 ? -10.206 -27.519 -83.238 -2.14 0 F +ATOM 22059 C CB . LEU F . 164 ? -12.305 -28.904 -84.817 0.00 0 F +ATOM 22060 C CG . LEU F . 164 ? -11.885 -30.356 -85.056 0.00 0 F +ATOM 22061 C CD1 . LEU F . 164 ? -12.865 -31.363 -84.465 0.00 0 F +ATOM 22062 C CD2 . LEU F . 164 ? -11.743 -30.560 -86.555 0.00 0 F +ATOM 22063 N N . SER F . 165 ? -11.003 -28.764 -81.531 -1.09 0 F +ATOM 22064 C CA . SER F . 165 ? -9.776 -28.684 -80.737 0.00 0 F +ATOM 22065 C C . SER F . 165 ? -9.319 -30.055 -80.254 0.00 0 F +ATOM 22066 O O . SER F . 165 ? -8.117 -30.306 -80.132 0.00 0 F +ATOM 22067 C CB . SER F . 165 ? -9.953 -27.737 -79.543 0.00 0 F +ATOM 22068 O OG . SER F . 165 ? -10.740 -28.328 -78.519 -2.95 0 F +ATOM 22069 N N . SER F . 166 ? -10.281 -30.930 -79.970 0.00 0 F +ATOM 22070 C CA . SER F . 166 ? -9.980 -32.288 -79.531 0.00 0 F +ATOM 22071 C C . SER F . 166 ? -9.388 -33.089 -80.688 0.00 0 F +ATOM 22072 O O . SER F . 166 ? -9.832 -32.963 -81.832 -1.07 0 F +ATOM 22073 C CB . SER F . 166 ? -11.236 -32.976 -78.985 0.00 0 F +ATOM 22074 O OG . SER F . 166 ? -10.900 -34.032 -78.096 -1.62 0 F +ATOM 22075 N N . GLY F . 167 ? -8.375 -33.896 -80.382 -3.03 0 F +ATOM 22076 C CA . GLY F . 167 ? -7.685 -34.693 -81.392 0.00 0 F +ATOM 22077 C C . GLY F . 167 ? -6.834 -33.838 -82.311 0.00 0 F +ATOM 22078 O O . GLY F . 167 ? -6.889 -33.981 -83.536 0.00 0 F +ATOM 22079 N N . VAL F . 168 ? -6.060 -32.931 -81.715 -1.09 0 F +ATOM 22080 C CA . VAL F . 168 ? -5.138 -32.075 -82.466 0.00 0 F +ATOM 22081 C C . VAL F . 168 ? -3.721 -32.157 -81.883 0.00 0 F +ATOM 22082 O O . VAL F . 168 ? -3.534 -32.309 -80.675 -1.62 0 F +ATOM 22083 C CB . VAL F . 168 ? -5.636 -30.613 -82.549 0.00 0 F +ATOM 22084 C CG1 . VAL F . 168 ? -4.658 -29.745 -83.326 0.00 0 F +ATOM 22085 C CG2 . VAL F . 168 ? -7.001 -30.552 -83.217 0.00 0 F +ATOM 22086 N N . HIS F . 169 ? -2.733 -32.108 -82.770 0.00 0 F +ATOM 22087 C CA . HIS F . 169 ? -1.337 -32.000 -82.378 0.00 0 F +ATOM 22088 C C . HIS F . 169 ? -0.650 -30.940 -83.201 0.00 0 F +ATOM 22089 O O . HIS F . 169 ? -0.657 -30.983 -84.440 0.00 0 F +ATOM 22090 C CB . HIS F . 169 ? -0.617 -33.327 -82.525 0.00 0 F +ATOM 22091 C CG . HIS F . 169 ? -1.050 -34.366 -81.536 0.00 0 F +ATOM 22092 N ND1 . HIS F . 169 ? -1.976 -35.294 -81.826 0.00 0 F +ATOM 22093 C CD2 . HIS F . 169 ? -0.644 -34.608 -80.227 0.00 0 F +ATOM 22094 C CE1 . HIS F . 169 ? -2.155 -36.098 -80.761 0.00 0 F +ATOM 22095 N NE2 . HIS F . 169 ? -1.336 -35.681 -79.783 -1.09 0 F +ATOM 22096 N N . THR F . 170 ? -0.062 -29.973 -82.503 -0.42 0 F +ATOM 22097 C CA . THR F . 170 ? 0.657 -28.878 -83.124 0.00 0 F +ATOM 22098 C C . THR F . 170 ? 2.047 -28.893 -82.486 0.00 0 F +ATOM 22099 O O . THR F . 170 ? 2.191 -28.812 -81.269 -0.95 0 F +ATOM 22100 C CB . THR F . 170 ? -0.106 -27.552 -82.929 0.00 0 F +ATOM 22101 O OG1 . THR F . 170 ? -1.508 -27.794 -83.092 -1.21 0 F +ATOM 22102 C CG2 . THR F . 170 ? 0.317 -26.503 -83.942 0.00 0 F +ATOM 22103 N N . PHE F . 171 ? 3.066 -29.033 -83.319 0.00 0 F +ATOM 22104 C CA . PHE F . 171 ? 4.355 -29.493 -82.848 0.00 0 F +ATOM 22105 C C . PHE F . 171 ? 5.295 -28.340 -82.590 0.00 0 F +ATOM 22106 O O . PHE F . 171 ? 5.197 -27.321 -83.254 -4.29 0 F +ATOM 22107 C CB . PHE F . 171 ? 4.955 -30.465 -83.877 0.00 0 F +ATOM 22108 C CG . PHE F . 171 ? 4.225 -31.781 -83.960 0.00 0 F +ATOM 22109 C CD1 . PHE F . 171 ? 3.070 -31.906 -84.733 0.00 0 F +ATOM 22110 C CD2 . PHE F . 171 ? 4.676 -32.883 -83.246 0.00 0 F +ATOM 22111 C CE1 . PHE F . 171 ? 2.382 -33.104 -84.792 0.00 0 F +ATOM 22112 C CE2 . PHE F . 171 ? 3.991 -34.079 -83.298 0.00 0 F +ATOM 22113 C CZ . PHE F . 171 ? 2.846 -34.193 -84.075 0.00 0 F +ATOM 22114 N N . PRO F . 172 ? 6.212 -28.490 -81.616 0.00 0 F +ATOM 22115 C CA . PRO F . 172 ? 7.242 -27.478 -81.441 0.00 0 F +ATOM 22116 C C . PRO F . 172 ? 7.892 -27.102 -82.763 0.00 0 F +ATOM 22117 O O . PRO F . 172 ? 8.371 -27.975 -83.482 0.00 0 F +ATOM 22118 C CB . PRO F . 172 ? 8.255 -28.187 -80.540 0.00 0 F +ATOM 22119 C CG . PRO F . 172 ? 7.395 -29.016 -79.663 0.00 0 F +ATOM 22120 C CD . PRO F . 172 ? 6.295 -29.523 -80.564 0.00 0 F +ATOM 22121 N N . ALA F . 173 ? 7.882 -25.810 -83.080 -1.09 0 F +ATOM 22122 C CA . ALA F . 173 ? 8.592 -25.290 -84.251 0.00 0 F +ATOM 22123 C C . ALA F . 173 ? 10.073 -25.631 -84.189 0.00 0 F +ATOM 22124 O O . ALA F . 173 ? 10.648 -25.776 -83.103 -0.14 0 F +ATOM 22125 C CB . ALA F . 173 ? 8.400 -23.790 -84.381 0.00 0 F +ATOM 22126 N N . VAL F . 174 ? 10.667 -25.784 -85.368 0.00 0 F +ATOM 22127 C CA . VAL F . 174 ? 12.071 -26.129 -85.496 0.00 0 F +ATOM 22128 C C . VAL F . 174 ? 12.729 -25.145 -86.466 0.00 0 F +ATOM 22129 O O . VAL F . 174 ? 12.042 -24.414 -87.193 0.00 0 F +ATOM 22130 C CB . VAL F . 174 ? 12.241 -27.609 -85.911 0.00 0 F +ATOM 22131 C CG1 . VAL F . 174 ? 13.690 -27.955 -86.195 0.00 0 F +ATOM 22132 C CG2 . VAL F . 174 ? 11.739 -28.518 -84.802 0.00 0 F +ATOM 22133 N N . LEU F . 175 ? 14.058 -25.114 -86.452 -2.19 0 F +ATOM 22134 C CA . LEU F . 175 ? 14.835 -24.202 -87.277 0.00 0 F +ATOM 22135 C C . LEU F . 175 ? 15.204 -24.817 -88.632 0.00 0 F +ATOM 22136 O O . LEU F . 175 ? 16.078 -25.682 -88.705 0.00 0 F +ATOM 22137 C CB . LEU F . 175 ? 16.093 -23.798 -86.516 0.00 0 F +ATOM 22138 C CG . LEU F . 175 ? 16.610 -22.387 -86.760 0.00 0 F +ATOM 22139 C CD1 . LEU F . 175 ? 15.681 -21.358 -86.119 0.00 0 F +ATOM 22140 C CD2 . LEU F . 175 ? 18.038 -22.265 -86.238 0.00 0 F +ATOM 22141 N N . GLN F . 176 ? 14.541 -24.360 -89.697 0.00 0 F +ATOM 22142 C CA . GLN F . 176 ? 14.755 -24.897 -91.053 0.00 0 F +ATOM 22143 C C . GLN F . 176 ? 16.159 -24.600 -91.598 0.00 0 F +ATOM 22144 O O . GLN F . 176 ? 16.872 -25.528 -91.990 0.00 0 F +ATOM 22145 C CB . GLN F . 176 ? 13.658 -24.429 -92.030 0.00 0 F +ATOM 22146 C CG . GLN F . 176 ? 13.612 -25.183 -93.362 0.00 0 F +ATOM 22147 C CD . GLN F . 176 ? 12.925 -26.549 -93.285 0.00 0 F +ATOM 22148 O OE1 . GLN F . 176 ? 11.721 -26.644 -93.048 0.00 0 F +ATOM 22149 N NE2 . GLN F . 176 ? 13.691 -27.609 -93.519 0.00 0 F +ATOM 22150 N N . SER F . 177 ? 16.546 -23.322 -91.626 0.00 0 F +ATOM 22151 C CA . SER F . 177 ? 17.937 -22.927 -91.921 0.00 0 F +ATOM 22152 C C . SER F . 177 ? 18.285 -21.574 -91.295 0.00 0 F +ATOM 22153 O O . SER F . 177 ? 19.445 -21.286 -90.997 0.00 0 F +ATOM 22154 C CB . SER F . 177 ? 18.207 -22.902 -93.426 0.00 0 F +ATOM 22155 O OG . SER F . 177 ? 17.512 -21.839 -94.046 -5.36 0 F +ATOM 22156 N N . ASP F . 178 ? 17.265 -20.741 -91.139 0.00 0 F +ATOM 22157 C CA . ASP F . 178 ? 17.326 -19.535 -90.323 0.00 0 F +ATOM 22158 C C . ASP F . 178 ? 15.892 -19.046 -90.134 0.00 0 F +ATOM 22159 O O . ASP F . 178 ? 15.653 -17.983 -89.567 0.00 0 F +ATOM 22160 C CB . ASP F . 178 ? 18.242 -18.454 -90.938 0.00 0 F +ATOM 22161 C CG . ASP F . 178 ? 17.657 -17.808 -92.194 0.00 0 F +ATOM 22162 O OD1 . ASP F . 178 ? 17.930 -16.606 -92.419 -6.17 0 F +ATOM 22163 O OD2 . ASP F . 178 ? 16.936 -18.491 -92.960 0.00 0 F +ATOM 22164 N N . LEU F . 179 ? 14.948 -19.849 -90.625 0.00 0 F +ATOM 22165 C CA . LEU F . 179 ? 13.518 -19.586 -90.506 0.00 0 F +ATOM 22166 C C . LEU F . 179 ? 12.855 -20.799 -89.869 0.00 0 F +ATOM 22167 O O . LEU F . 179 ? 13.423 -21.888 -89.865 0.00 0 F +ATOM 22168 C CB . LEU F . 179 ? 12.897 -19.325 -91.879 0.00 0 F +ATOM 22169 C CG . LEU F . 179 ? 13.526 -18.299 -92.824 0.00 0 F +ATOM 22170 C CD1 . LEU F . 179 ? 13.232 -18.665 -94.268 0.00 0 F +ATOM 22171 C CD2 . LEU F . 179 ? 13.054 -16.888 -92.515 0.00 0 F +ATOM 22172 N N . TYR F . 180 ? 11.650 -20.609 -89.343 0.00 0 F +ATOM 22173 C CA . TYR F . 180 ? 10.979 -21.648 -88.558 0.00 0 F +ATOM 22174 C C . TYR F . 180 ? 10.011 -22.497 -89.366 0.00 0 F +ATOM 22175 O O . TYR F . 180 ? 9.410 -22.028 -90.333 0.00 0 F +ATOM 22176 C CB . TYR F . 180 ? 10.258 -21.041 -87.341 0.00 0 F +ATOM 22177 C CG . TYR F . 180 ? 11.193 -20.538 -86.262 0.00 0 F +ATOM 22178 C CD1 . TYR F . 180 ? 11.977 -21.425 -85.518 0.00 0 F +ATOM 22179 C CD2 . TYR F . 180 ? 11.302 -19.175 -85.987 0.00 0 F +ATOM 22180 C CE1 . TYR F . 180 ? 12.842 -20.967 -84.536 0.00 0 F +ATOM 22181 C CE2 . TYR F . 180 ? 12.166 -18.707 -85.002 0.00 0 F +ATOM 22182 C CZ . TYR F . 180 ? 12.934 -19.607 -84.284 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 22184 N N . THR F . 181 ? 9.875 -23.753 -88.952 0.00 0 F +ATOM 22185 C CA . THR F . 181 ? 8.921 -24.686 -89.544 0.00 0 F +ATOM 22186 C C . THR F . 181 ? 8.213 -25.470 -88.447 0.00 0 F +ATOM 22187 O O . THR F . 181 ? 8.845 -25.914 -87.479 -2.14 0 F +ATOM 22188 C CB . THR F . 181 ? 9.621 -25.677 -90.491 0.00 0 F +ATOM 22189 O OG1 . THR F . 181 ? 10.251 -24.952 -91.552 0.00 0 F +ATOM 22190 C CG2 . THR F . 181 ? 8.630 -26.676 -91.081 0.00 0 F +ATOM 22191 N N . LEU F . 182 ? 6.903 -25.624 -88.602 0.00 0 F +ATOM 22192 C CA . LEU F . 182 ? 6.124 -26.523 -87.774 0.00 0 F +ATOM 22193 C C . LEU F . 182 ? 4.942 -27.022 -88.596 0.00 0 F +ATOM 22194 O O . LEU F . 182 ? 4.546 -26.386 -89.579 0.00 0 F +ATOM 22195 C CB . LEU F . 182 ? 5.635 -25.804 -86.513 0.00 0 F +ATOM 22196 C CG . LEU F . 182 ? 4.269 -25.102 -86.568 0.00 0 F +ATOM 22197 C CD1 . LEU F . 182 ? 3.184 -25.998 -85.984 0.00 0 F +ATOM 22198 C CD2 . LEU F . 182 ? 4.304 -23.777 -85.829 0.00 0 F +ATOM 22199 N N . SER F . 183 ? 4.372 -28.152 -88.193 -2.19 0 F +ATOM 22200 C CA . SER F . 183 ? 3.123 -28.615 -88.787 0.00 0 F +ATOM 22201 C C . SER F . 183 ? 2.123 -29.052 -87.718 0.00 0 F +ATOM 22202 O O . SER F . 183 ? 2.491 -29.249 -86.547 0.00 0 F +ATOM 22203 C CB . SER F . 183 ? 3.378 -29.738 -89.797 0.00 0 F +ATOM 22204 O OG . SER F . 183 ? 4.043 -30.826 -89.189 0.00 0 F +ATOM 22205 N N . SER F . 184 ? 0.863 -29.197 -88.126 0.00 0 F +ATOM 22206 C CA . SER F . 184 ? -0.201 -29.561 -87.205 0.00 0 F +ATOM 22207 C C . SER F . 184 ? -1.137 -30.616 -87.788 0.00 0 F +ATOM 22208 O O . SER F . 184 ? -1.666 -30.444 -88.889 0.00 0 F +ATOM 22209 C CB . SER F . 184 ? -0.996 -28.323 -86.808 0.00 0 F +ATOM 22210 O OG . SER F . 184 ? -1.867 -28.608 -85.727 0.00 0 F +ATOM 22211 N N . SER F . 185 ? -1.336 -31.701 -87.033 0.00 0 F +ATOM 22212 C CA . SER F . 185 ? -2.248 -32.775 -87.418 0.00 0 F +ATOM 22213 C C . SER F . 185 ? -3.582 -32.656 -86.702 0.00 0 F +ATOM 22214 O O . SER F . 185 ? -3.647 -32.198 -85.561 0.00 0 F +ATOM 22215 C CB . SER F . 185 ? -1.654 -34.136 -87.073 0.00 0 F +ATOM 22216 O OG . SER F . 185 ? -2.123 -34.588 -85.810 0.00 0 F +ATOM 22217 N N . VAL F . 186 ? -4.637 -33.111 -87.373 0.00 0 F +ATOM 22218 C CA . VAL F . 186 ? -5.972 -33.177 -86.786 0.00 0 F +ATOM 22219 C C . VAL F . 186 ? -6.693 -34.476 -87.159 0.00 0 F +ATOM 22220 O O . VAL F . 186 ? -6.947 -34.756 -88.334 0.00 0 F +ATOM 22221 C CB . VAL F . 186 ? -6.824 -31.935 -87.141 0.00 0 F +ATOM 22222 C CG1 . VAL F . 186 ? -6.986 -31.780 -88.646 0.00 0 F +ATOM 22223 C CG2 . VAL F . 186 ? -8.178 -32.008 -86.460 0.00 0 F +ATOM 22224 N N . THR F . 187 ? -7.006 -35.265 -86.137 0.00 0 F +ATOM 22225 C CA . THR F . 187 ? -7.776 -36.493 -86.295 0.00 0 F +ATOM 22226 C C . THR F . 187 ? -9.269 -36.165 -86.344 0.00 0 F +ATOM 22227 O O . THR F . 187 ? -9.791 -35.451 -85.486 -2.14 0 F +ATOM 22228 C CB . THR F . 187 ? -7.519 -37.471 -85.135 0.00 0 F +ATOM 22229 O OG1 . THR F . 187 ? -6.226 -37.226 -84.567 -1.07 0 F +ATOM 22230 C CG2 . THR F . 187 ? -7.586 -38.898 -85.627 0.00 0 F +ATOM 22231 N N . VAL F . 188 ? -9.948 -36.690 -87.355 0.00 0 F +ATOM 22232 C CA . VAL F . 188 ? -11.362 -36.408 -87.579 0.00 0 F +ATOM 22233 C C . VAL F . 188 ? -12.065 -37.688 -88.042 0.00 0 F +ATOM 22234 O O . VAL F . 188 ? -11.547 -38.388 -88.914 0.00 0 F +ATOM 22235 C CB . VAL F . 188 ? -11.530 -35.280 -88.624 0.00 0 F +ATOM 22236 C CG1 . VAL F . 188 ? -12.905 -35.314 -89.268 0.00 0 F +ATOM 22237 C CG2 . VAL F . 188 ? -11.265 -33.919 -87.994 0.00 0 F +ATOM 22238 N N . PRO F . 189 ? -13.234 -38.015 -87.449 0.00 0 F +ATOM 22239 C CA . PRO F . 189 ? -13.971 -39.195 -87.905 0.00 0 F +ATOM 22240 C C . PRO F . 189 ? -14.328 -39.137 -89.396 0.00 0 F +ATOM 22241 O O . PRO F . 189 ? -14.675 -38.065 -89.911 0.00 0 F +ATOM 22242 C CB . PRO F . 189 ? -15.226 -39.178 -87.028 0.00 0 F +ATOM 22243 C CG . PRO F . 189 ? -14.767 -38.525 -85.770 0.00 0 F +ATOM 22244 C CD . PRO F . 189 ? -13.841 -37.437 -86.236 0.00 0 F +ATOM 22245 N N . SER F . 190 ? -14.240 -40.298 -90.053 0.00 0 F +ATOM 22246 C CA . SER F . 190 ? -14.329 -40.462 -91.520 0.00 0 F +ATOM 22247 C C . SER F . 190 ? -15.517 -39.798 -92.226 0.00 0 F +ATOM 22248 O O . SER F . 190 ? -15.382 -39.321 -93.353 -1.21 0 F +ATOM 22249 C CB . SER F . 190 ? -14.312 -41.952 -91.880 0.00 0 F +ATOM 22250 O OG . SER F . 190 ? -13.238 -42.618 -91.245 0.00 0 F +ATOM 22251 N N . SER F . 191 ? -16.672 -39.794 -91.566 -1.09 0 F +ATOM 22252 C CA . SER F . 191 ? -17.915 -39.287 -92.146 0.00 0 F +ATOM 22253 C C . SER F . 191 ? -17.855 -37.804 -92.487 0.00 0 F +ATOM 22254 O O . SER F . 191 ? -18.439 -37.367 -93.476 -2.14 0 F +ATOM 22255 C CB . SER F . 191 ? -19.076 -39.525 -91.183 0.00 0 F +ATOM 22256 O OG . SER F . 191 ? -19.047 -40.846 -90.679 -0.95 0 F +ATOM 22257 N N . THR F . 192 ? -17.141 -37.042 -91.663 0.00 0 F +ATOM 22258 C CA . THR F . 192 ? -17.166 -35.581 -91.730 0.00 0 F +ATOM 22259 C C . THR F . 192 ? -16.105 -34.985 -92.660 0.00 0 F +ATOM 22260 O O . THR F . 192 ? -15.849 -33.779 -92.628 0.00 0 F +ATOM 22261 C CB . THR F . 192 ? -17.086 -34.953 -90.317 0.00 0 F +ATOM 22262 O OG1 . THR F . 192 ? -16.081 -35.625 -89.545 -2.14 0 F +ATOM 22263 C CG2 . THR F . 192 ? -18.431 -35.084 -89.599 0.00 0 F +ATOM 22264 N N . TRP F . 193 ? -15.498 -35.833 -93.490 0.00 0 F +ATOM 22265 C CA . TRP F . 193 ? -14.560 -35.385 -94.525 0.00 0 F +ATOM 22266 C C . TRP F . 193 ? -14.558 -36.329 -95.698 0.00 0 F +ATOM 22267 O O . TRP F . 193 ? -14.435 -37.540 -95.509 -1.48 0 F +ATOM 22268 C CB . TRP F . 193 ? -13.146 -35.229 -93.966 0.00 0 F +ATOM 22269 C CG . TRP F . 193 ? -12.225 -34.474 -94.897 0.00 0 F +ATOM 22270 C CD1 . TRP F . 193 ? -12.234 -33.108 -95.179 0.00 0 F +ATOM 22271 C CD2 . TRP F . 193 ? -11.132 -35.020 -95.711 0.00 0 F +ATOM 22272 N NE1 . TRP F . 193 ? -11.254 -32.785 -96.083 0.00 0 F +ATOM 22273 C CE2 . TRP F . 193 ? -10.557 -33.881 -96.443 0.00 0 F +ATOM 22274 C CE3 . TRP F . 193 ? -10.590 -36.286 -95.899 0.00 0 F +ATOM 22275 C CZ2 . TRP F . 193 ? -9.489 -34.031 -97.316 0.00 0 F +ATOM 22276 C CZ3 . TRP F . 193 ? -9.510 -36.424 -96.782 0.00 0 F +ATOM 22277 C CH2 . TRP F . 193 ? -8.976 -35.322 -97.474 0.00 0 F +ATOM 22278 N N . PRO F . 194 ? -14.693 -35.796 -96.930 0.00 0 F +ATOM 22279 C CA . PRO F . 194 ? -14.845 -34.382 -97.266 0.00 0 F +ATOM 22280 C C . PRO F . 194 ? -16.299 -33.905 -97.281 0.00 0 F +ATOM 22281 O O . PRO F . 194 ? -16.623 -32.934 -97.977 -0.14 0 F +ATOM 22282 C CB . PRO F . 194 ? -14.231 -34.293 -98.667 0.00 0 F +ATOM 22283 C CG . PRO F . 194 ? -14.418 -35.650 -99.256 0.00 0 F +ATOM 22284 C CD . PRO F . 194 ? -14.635 -36.636 -98.140 0.00 0 F +ATOM 22285 N N . SER F . 195 ? -17.157 -34.584 -96.518 -1.09 0 F +ATOM 22286 C CA . SER F . 195 ? -18.548 -34.170 -96.347 0.00 0 F +ATOM 22287 C C . SER F . 195 ? -18.572 -32.757 -95.795 0.00 0 F +ATOM 22288 O O . SER F . 195 ? -19.101 -31.843 -96.432 -0.81 0 F +ATOM 22289 C CB . SER F . 195 ? -19.289 -35.111 -95.394 0.00 0 F +ATOM 22290 O OG . SER F . 195 ? -19.244 -36.450 -95.848 0.00 0 F +ATOM 22291 N N . GLU F . 196 ? -17.978 -32.591 -94.615 0.00 0 F +ATOM 22292 C CA . GLU F . 196 ? -17.820 -31.283 -93.996 0.00 0 F +ATOM 22293 C C . GLU F . 196 ? -16.543 -30.606 -94.497 0.00 0 F +ATOM 22294 O O . GLU F . 196 ? -15.770 -31.199 -95.257 -1.07 0 F +ATOM 22295 C CB . GLU F . 196 ? -17.794 -31.404 -92.470 0.00 0 F +ATOM 22296 C CG . GLU F . 196 ? -19.070 -31.954 -91.852 0.00 0 F +ATOM 22297 C CD . GLU F . 196 ? -19.132 -31.730 -90.352 0.00 0 F +ATOM 22298 O OE1 . GLU F . 196 ? -18.069 -31.762 -89.690 -5.09 0 F +ATOM 22299 O OE2 . GLU F . 196 ? -20.250 -31.522 -89.831 0.00 0 F +ATOM 22300 N N . THR F . 197 ? -16.336 -29.364 -94.066 -1.51 0 F +ATOM 22301 C CA . THR F . 197 ? -15.188 -28.570 -94.478 0.00 0 F +ATOM 22302 C C . THR F . 197 ? -14.192 -28.437 -93.335 0.00 0 F +ATOM 22303 O O . THR F . 197 ? -14.514 -27.869 -92.289 -4.29 0 F +ATOM 22304 C CB . THR F . 197 ? -15.629 -27.171 -94.955 0.00 0 F +ATOM 22305 O OG1 . THR F . 197 ? -16.367 -27.298 -96.176 -0.14 0 F +ATOM 22306 C CG2 . THR F . 197 ? -14.430 -26.255 -95.185 0.00 0 F +ATOM 22307 N N . VAL F . 198 ? -12.987 -28.967 -93.540 -1.09 0 F +ATOM 22308 C CA . VAL F . 198 ? -11.897 -28.810 -92.576 0.00 0 F +ATOM 22309 C C . VAL F . 198 ? -10.889 -27.786 -93.095 0.00 0 F +ATOM 22310 O O . VAL F . 198 ? -10.410 -27.890 -94.223 0.00 0 F +ATOM 22311 C CB . VAL F . 198 ? -11.196 -30.149 -92.253 0.00 0 F +ATOM 22312 C CG1 . VAL F . 198 ? -10.290 -29.998 -91.039 0.00 0 F +ATOM 22313 C CG2 . VAL F . 198 ? -12.220 -31.245 -91.992 0.00 0 F +ATOM 22314 N N . THR F . 199 ? -10.588 -26.790 -92.268 0.00 0 F +ATOM 22315 C CA . THR F . 199 ? -9.666 -25.720 -92.635 0.00 0 F +ATOM 22316 C C . THR F . 199 ? -8.752 -25.406 -91.452 0.00 0 F +ATOM 22317 O O . THR F . 199 ? -9.196 -25.427 -90.303 0.00 0 F +ATOM 22318 C CB . THR F . 199 ? -10.439 -24.450 -93.049 0.00 0 F +ATOM 22319 O OG1 . THR F . 199 ? -11.454 -24.795 -93.998 0.00 0 F +ATOM 22320 C CG2 . THR F . 199 ? -9.513 -23.404 -93.666 0.00 0 F +ATOM 22321 N N . CYS F . 200 ? -7.477 -25.134 -91.728 0.00 0 F +ATOM 22322 C CA . CYS F . 200 ? -6.566 -24.683 -90.682 0.00 0 F +ATOM 22323 C C . CYS F . 200 ? -6.377 -23.162 -90.691 0.00 0 F +ATOM 22324 O O . CYS F . 200 ? -6.267 -22.537 -91.755 0.00 0 F +ATOM 22325 C CB . CYS F . 200 ? -5.225 -25.421 -90.745 0.00 0 F +ATOM 22326 S SG . CYS F . 200 ? -3.983 -24.769 -91.883 0.00 0 F +ATOM 22327 N N . ASN F . 201 ? -6.350 -22.580 -89.494 0.00 0 F +ATOM 22328 C CA . ASN F . 201 ? -6.189 -21.142 -89.317 0.00 0 F +ATOM 22329 C C . ASN F . 201 ? -4.802 -20.810 -88.776 0.00 0 F +ATOM 22330 O O . ASN F . 201 ? -4.474 -21.147 -87.636 0.00 0 F +ATOM 22331 C CB . ASN F . 201 ? -7.267 -20.602 -88.370 0.00 0 F +ATOM 22332 C CG . ASN F . 201 ? -8.638 -21.196 -88.639 0.00 0 F +ATOM 22333 O OD1 . ASN F . 201 ? -9.292 -21.712 -87.729 -2.14 0 F +ATOM 22334 N ND2 . ASN F . 201 ? -9.080 -21.130 -89.891 0.00 0 F +ATOM 22335 N N . VAL F . 202 ? -3.996 -20.146 -89.597 0.00 0 F +ATOM 22336 C CA . VAL F . 202 ? -2.616 -19.822 -89.238 0.00 0 F +ATOM 22337 C C . VAL F . 202 ? -2.421 -18.318 -89.068 0.00 0 F +ATOM 22338 O O . VAL F . 202 ? -2.585 -17.545 -90.015 0.00 0 F +ATOM 22339 C CB . VAL F . 202 ? -1.620 -20.373 -90.281 0.00 0 F +ATOM 22340 C CG1 . VAL F . 202 ? -0.190 -19.972 -89.946 0.00 0 F +ATOM 22341 C CG2 . VAL F . 202 ? -1.738 -21.887 -90.372 0.00 0 F +ATOM 22342 N N . ALA F . 203 ? -2.062 -17.915 -87.853 0.00 0 F +ATOM 22343 C CA . ALA F . 203 ? -1.860 -16.506 -87.535 0.00 0 F +ATOM 22344 C C . ALA F . 203 ? -0.397 -16.192 -87.188 0.00 0 F +ATOM 22345 O O . ALA F . 203 ? 0.171 -16.781 -86.260 0.00 0 F +ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F +ATOM 22347 N N . HIS F . 204 ? 0.212 -15.282 -87.948 0.00 0 F +ATOM 22348 C CA . HIS F . 204 ? 1.519 -14.729 -87.590 0.00 0 F +ATOM 22349 C C . HIS F . 204 ? 1.383 -13.272 -87.247 0.00 0 F +ATOM 22350 O O . HIS F . 204 ? 1.148 -12.439 -88.132 0.00 0 F +ATOM 22351 C CB . HIS F . 204 ? 2.538 -14.925 -88.701 0.00 0 F +ATOM 22352 C CG . HIS F . 204 ? 3.976 -14.774 -88.249 0.00 0 F +ATOM 22353 N ND1 . HIS F . 204 ? 4.885 -14.071 -88.951 0.00 0 F +ATOM 22354 C CD2 . HIS F . 204 ? 4.645 -15.273 -87.129 0.00 0 F +ATOM 22355 C CE1 . HIS F . 204 ? 6.079 -14.119 -88.318 0.00 0 F +ATOM 22356 N NE2 . HIS F . 204 ? 5.930 -14.856 -87.203 0.00 0 F +ATOM 22357 N N . PRO F . 205 ? 1.524 -12.939 -85.949 0.00 0 F +ATOM 22358 C CA . PRO F . 205 ? 1.310 -11.573 -85.487 0.00 0 F +ATOM 22359 C C . PRO F . 205 ? 2.369 -10.606 -86.020 0.00 0 F +ATOM 22360 O O . PRO F . 205 ? 2.022 -9.602 -86.637 -0.14 0 F +ATOM 22361 C CB . PRO F . 205 ? 1.399 -11.702 -83.963 0.00 0 F +ATOM 22362 C CG . PRO F . 205 ? 2.265 -12.894 -83.728 0.00 0 F +ATOM 22363 C CD . PRO F . 205 ? 1.962 -13.833 -84.858 0.00 0 F +ATOM 22364 N N . ALA F . 206 ? 3.642 -10.934 -85.817 0.00 0 F +ATOM 22365 C CA . ALA F . 206 ? 4.748 -10.034 -86.148 0.00 0 F +ATOM 22366 C C . ALA F . 206 ? 4.922 -9.763 -87.655 0.00 0 F +ATOM 22367 O O . ALA F . 206 ? 5.893 -9.130 -88.073 0.00 0 F +ATOM 22368 C CB . ALA F . 206 ? 6.045 -10.544 -85.525 0.00 0 F +ATOM 22369 N N . SER F . 207 ? 3.979 -10.241 -88.459 0.00 0 F +ATOM 22370 C CA . SER F . 207 ? 3.980 -9.981 -89.895 0.00 0 F +ATOM 22371 C C . SER F . 207 ? 2.582 -9.620 -90.358 0.00 0 F +ATOM 22372 O O . SER F . 207 ? 2.375 -9.316 -91.532 -1.88 0 F +ATOM 22373 C CB . SER F . 207 ? 4.490 -11.196 -90.673 0.00 0 F +ATOM 22374 O OG . SER F . 207 ? 3.554 -12.261 -90.634 0.00 0 F +ATOM 22375 N N . SER F . 208 ? 1.635 -9.647 -89.420 0.00 0 F +ATOM 22376 C CA . SER F . 208 ? 0.225 -9.372 -89.696 0.00 0 F +ATOM 22377 C C . SER F . 208 ? -0.254 -10.267 -90.831 0.00 0 F +ATOM 22378 O O . SER F . 208 ? -0.453 -9.823 -91.966 0.00 0 F +ATOM 22379 C CB . SER F . 208 ? -0.011 -7.884 -89.987 0.00 0 F +ATOM 22380 O OG . SER F . 208 ? 0.136 -7.106 -88.808 -0.95 0 F +ATOM 22381 N N . THR F . 209 ? -0.415 -11.543 -90.491 -1.09 0 F +ATOM 22382 C CA . THR F . 209 ? -0.722 -12.598 -91.442 0.00 0 F +ATOM 22383 C C . THR F . 209 ? -1.924 -13.406 -90.968 0.00 0 F +ATOM 22384 O O . THR F . 209 ? -1.906 -13.993 -89.884 -2.14 0 F +ATOM 22385 C CB . THR F . 209 ? 0.494 -13.531 -91.624 0.00 0 F +ATOM 22386 O OG1 . THR F . 209 ? 1.575 -12.798 -92.213 -0.40 0 F +ATOM 22387 C CG2 . THR F . 209 ? 0.154 -14.726 -92.507 0.00 0 F +ATOM 22388 N N . LYS F . 210 ? -2.974 -13.392 -91.783 -3.28 0 F +ATOM 22389 C CA . LYS F . 210 ? -4.121 -14.277 -91.633 0.00 0 F +ATOM 22390 C C . LYS F . 210 ? -4.186 -15.120 -92.898 0.00 0 F +ATOM 22391 O O . LYS F . 210 ? -4.460 -14.593 -93.981 -0.81 0 F +ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F +ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F +ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F +ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F +ATOM 22396 N NZ . LYS F . 210 ? -7.433 -10.828 -88.444 0.00 0 F +ATOM 22397 N N . VAL F . 211 ? -3.904 -16.415 -92.770 0.00 0 F +ATOM 22398 C CA . VAL F . 211 ? -3.987 -17.342 -93.905 0.00 0 F +ATOM 22399 C C . VAL F . 211 ? -4.797 -18.586 -93.534 0.00 0 F +ATOM 22400 O O . VAL F . 211 ? -4.619 -19.160 -92.455 -1.07 0 F +ATOM 22401 C CB . VAL F . 211 ? -2.589 -17.736 -94.457 0.00 0 F +ATOM 22402 C CG1 . VAL F . 211 ? -2.717 -18.708 -95.623 0.00 0 F +ATOM 22403 C CG2 . VAL F . 211 ? -1.814 -16.505 -94.908 0.00 0 F +ATOM 22404 N N . ASP F . 212 ? -5.702 -18.974 -94.432 -0.17 0 F +ATOM 22405 C CA . ASP F . 212 ? -6.480 -20.202 -94.288 0.00 0 F +ATOM 22406 C C . ASP F . 212 ? -6.271 -21.104 -95.494 0.00 0 F +ATOM 22407 O O . ASP F . 212 ? -6.383 -20.658 -96.639 -0.14 0 F +ATOM 22408 C CB . ASP F . 212 ? -7.977 -19.899 -94.153 0.00 0 F +ATOM 22409 C CG . ASP F . 212 ? -8.279 -18.905 -93.055 0.00 0 F +ATOM 22410 O OD1 . ASP F . 212 ? -7.770 -17.765 -93.120 -3.62 0 F +ATOM 22411 O OD2 . ASP F . 212 ? -9.041 -19.262 -92.135 -4.02 0 F +ATOM 22412 N N . LYS F . 213 ? -5.955 -22.368 -95.234 0.00 0 F +ATOM 22413 C CA . LYS F . 213 ? -5.985 -23.383 -96.276 0.00 0 F +ATOM 22414 C C . LYS F . 213 ? -7.040 -24.422 -95.953 0.00 0 F +ATOM 22415 O O . LYS F . 213 ? -6.981 -25.080 -94.905 0.00 0 F +ATOM 22416 C CB . LYS F . 213 ? -4.622 -24.050 -96.475 0.00 0 F +ATOM 22417 C CG . LYS F . 213 ? -3.601 -23.201 -97.216 0.00 0 F +ATOM 22418 C CD . LYS F . 213 ? -4.105 -22.697 -98.560 0.00 0 F +ATOM 22419 C CE . LYS F . 213 ? -3.193 -21.598 -99.086 0.00 0 F +ATOM 22420 N NZ . LYS F . 213 ? -3.925 -20.623 -99.943 0.00 0 F +ATOM 22421 N N . LYS F . 214 ? -8.024 -24.525 -96.848 -2.19 0 F +ATOM 22422 C CA . LYS F . 214 ? -8.990 -25.618 -96.841 0.00 0 F +ATOM 22423 C C . LYS F . 214 ? -8.297 -26.832 -97.441 0.00 0 F +ATOM 22424 O O . LYS F . 214 ? -7.630 -26.739 -98.477 -2.95 0 F +ATOM 22425 C CB . LYS F . 214 ? -10.246 -25.258 -97.646 0.00 0 F +ATOM 22426 C CG . LYS F . 214 ? -11.306 -26.359 -97.705 0.00 0 F +ATOM 22427 C CD . LYS F . 214 ? -12.595 -25.898 -98.371 0.00 0 F +ATOM 22428 C CE . LYS F . 214 ? -12.476 -25.865 -99.885 0.00 0 F +ATOM 22429 N NZ . LYS F . 214 ? -13.396 -24.857-100.481 -1.26 0 F +ATOM 22430 N N . ILE F . 215 ? -8.451 -27.967 -96.777 0.00 0 F +ATOM 22431 C CA . ILE F . 215 ? -7.766 -29.176 -97.190 0.00 0 F +ATOM 22432 C C . ILE F . 215 ? -8.685 -30.093 -98.009 0.00 0 F +ATOM 22433 O O . ILE F . 215 ? -9.522 -30.825 -97.470 -1.07 0 F +ATOM 22434 C CB . ILE F . 215 ? -7.071 -29.864 -95.992 0.00 0 F +ATOM 22435 C CG1 . ILE F . 215 ? -8.040 -30.010 -94.819 0.00 0 F +ATOM 22436 C CG2 . ILE F . 215 ? -5.857 -29.047 -95.558 0.00 0 F +ATOM 22437 C CD1 . ILE F . 215 ? -7.365 -30.166 -93.477 0.00 0 F +ATOM 22438 N N . VAL F . 216 ? -8.516 -30.005 -99.328 0.00 0 F +ATOM 22439 C CA . VAL F . 216 ? -9.272 -30.774-100.320 0.00 0 F +ATOM 22440 C C . VAL F . 216 ? -8.575 -32.115-100.592 0.00 0 F +ATOM 22441 O O . VAL F . 216 ? -7.343 -32.183-100.555 -4.29 0 F +ATOM 22442 C CB . VAL F . 216 ? -9.362 -29.988-101.644 0.00 0 F +ATOM 22443 C CG1 . VAL F . 216 ? -10.521 -30.483-102.496 0.00 0 F +ATOM 22444 C CG2 . VAL F . 216 ? -9.508 -28.496-101.375 0.00 0 F +ATOM 22445 N N . PRO F . 217 ? -9.354 -33.190-100.853 0.00 0 F +ATOM 22446 C CA . PRO F . 217 ? -8.771 -34.504-101.180 0.00 0 F +ATOM 22447 C C . PRO F . 217 ? -7.739 -34.505-102.322 0.00 0 F +ATOM 22448 O O . PRO F . 217 ? -7.868 -33.730-103.276 -0.81 0 F +ATOM 22449 C CB . PRO F . 217 ? -9.996 -35.336-101.553 0.00 0 F +ATOM 22450 C CG . PRO F . 217 ? -11.080 -34.769-100.701 0.00 0 F +ATOM 22451 C CD . PRO F . 217 ? -10.809 -33.292-100.610 0.00 0 F +ATOM 22452 N N . ARG F . 218 ? -6.741 -35.391-102.187 -2.61 0 F +ATOM 22453 C CA . ARG F . 218 ? -5.561 -35.547-103.073 0.00 0 F +ATOM 22454 C C . ARG F . 218 ? -4.321 -34.814-102.566 0.00 0 F +ATOM 22455 O O . ARG F . 218 ? -3.228 -35.381-102.518 -7.90 0 F +ATOM 22456 C CB . ARG F . 218 ? -5.847 -35.172-104.529 0.00 0 F +ATOM 22457 C CG . ARG F . 218 ? -6.654 -36.214-105.270 0.00 0 F +ATOM 22458 C CD . ARG F . 218 ? -6.791 -35.823-106.722 0.00 0 F +ATOM 22459 N NE . ARG F . 218 ? -8.092 -36.231-107.239 -4.79 0 F +ATOM 22460 C CZ . ARG F . 218 ? -8.506 -36.031-108.486 0.00 0 F +ATOM 22461 N NH1 . ARG F . 218 ? -7.714 -35.427-109.367 0.00 0 F +ATOM 22462 N NH2 . ARG F . 218 ? -9.713 -36.443-108.855 0.00 0 F +ATOM 22463 N N . ARG G . 1 ? -30.786 -67.319 -36.521 -0.84 0 G +ATOM 22464 C CA . ARG G . 1 ? -30.988 -66.617 -37.825 0.00 0 G +ATOM 22465 C C . ARG G . 1 ? -32.458 -66.666 -38.254 0.00 0 G +ATOM 22466 O O . ARG G . 1 ? -33.208 -67.539 -37.821 -1.07 0 G +ATOM 22467 C CB . ARG G . 1 ? -30.108 -67.232 -38.917 0.00 0 G +ATOM 22468 C CG . ARG G . 1 ? -28.707 -67.624 -38.478 0.00 0 G +ATOM 22469 C CD . ARG G . 1 ? -27.819 -67.956 -39.669 0.00 0 G +ATOM 22470 N NE . ARG G . 1 ? -27.074 -66.785 -40.138 -1.09 0 G +ATOM 22471 C CZ . ARG G . 1 ? -26.544 -66.652 -41.354 0.00 0 G +ATOM 22472 N NH1 . ARG G . 1 ? -26.676 -67.609 -42.269 -3.03 0 G +ATOM 22473 N NH2 . ARG G . 1 ? -25.886 -65.543 -41.663 0.00 0 G +ATOM 22474 N N . GLY G . 2 ? -32.863 -65.723 -39.102 -1.09 0 G +ATOM 22475 C CA . GLY G . 2 ? -34.232 -65.666 -39.619 0.00 0 G +ATOM 22476 C C . GLY G . 2 ? -35.280 -65.467 -38.542 0.00 0 G +ATOM 22477 O O . GLY G . 2 ? -35.051 -64.742 -37.575 -2.95 0 G +ATOM 22478 N N . ASP G . 3 ? -36.429 -66.118 -38.719 0.00 0 G +ATOM 22479 C CA . ASP G . 3 ? -37.537 -66.075 -37.760 0.00 0 G +ATOM 22480 C C . ASP G . 3 ? -37.815 -67.464 -37.157 0.00 0 G +ATOM 22481 O O . ASP G . 3 ? -38.807 -68.120 -37.503 0.00 0 G +ATOM 22482 C CB . ASP G . 3 ? -38.802 -65.498 -38.422 0.00 0 G +ATOM 22483 C CG . ASP G . 3 ? -39.997 -65.439 -37.470 0.00 0 G +ATOM 22484 O OD1 . ASP G . 3 ? -40.040 -64.523 -36.614 0.00 0 G +ATOM 22485 O OD2 . ASP G . 3 ? -40.893 -66.307 -37.584 0.00 0 G +ATOM 22486 N N . ASN G . 4 ? -36.931 -67.916 -36.268 0.00 0 G +ATOM 22487 C CA . ASN G . 4 ? -37.136 -69.189 -35.562 0.00 0 G +ATOM 22488 C C . ASN G . 4 ? -36.574 -69.203 -34.130 0.00 0 G +ATOM 22489 O O . ASN G . 4 ? -35.737 -68.374 -33.760 0.00 0 G +ATOM 22490 C CB . ASN G . 4 ? -36.595 -70.375 -36.383 0.00 0 G +ATOM 22491 C CG . ASN G . 4 ? -35.084 -70.509 -36.302 0.00 0 G +ATOM 22492 O OD1 . ASN G . 4 ? -34.368 -69.526 -36.102 0.00 0 G +ATOM 22493 N ND2 . ASN G . 4 ? -34.590 -71.735 -36.455 0.00 0 G +ATOM 22494 N N . ARG I . 1 ? -17.992 -16.368 -18.027 0.00 0 I +ATOM 22495 C CA . ARG I . 1 ? -17.505 -15.896 -16.698 0.00 0 I +ATOM 22496 C C . ARG I . 1 ? -16.455 -16.849 -16.128 0.00 0 I +ATOM 22497 O O . ARG I . 1 ? -16.516 -18.058 -16.365 -1.62 0 I +ATOM 22498 C CB . ARG I . 1 ? -18.665 -15.768 -15.707 0.00 0 I +ATOM 22499 C CG . ARG I . 1 ? -19.761 -14.800 -16.120 0.00 0 I +ATOM 22500 C CD . ARG I . 1 ? -20.806 -14.638 -15.022 0.00 0 I +ATOM 22501 N NE . ARG I . 1 ? -20.679 -13.369 -14.299 -1.09 0 I +ATOM 22502 C CZ . ARG I . 1 ? -21.329 -13.063 -13.176 0.00 0 I +ATOM 22503 N NH1 . ARG I . 1 ? -22.157 -13.934 -12.606 -0.17 0 I +ATOM 22504 N NH2 . ARG I . 1 ? -21.142 -11.879 -12.611 -1.09 0 I +ATOM 22505 N N . GLY I . 2 ? -15.506 -16.303 -15.368 -1.09 0 I +ATOM 22506 C CA . GLY I . 2 ? -14.453 -17.104 -14.735 0.00 0 I +ATOM 22507 C C . GLY I . 2 ? -13.550 -17.791 -15.742 0.00 0 I +ATOM 22508 O O . GLY I . 2 ? -13.264 -17.235 -16.804 -2.28 0 I +ATOM 22509 N N . ASP I . 3 ? -13.103 -19.001 -15.413 0.00 0 I +ATOM 22510 C CA . ASP I . 3 ? -12.254 -19.786 -16.314 0.00 0 I +ATOM 22511 C C . ASP I . 3 ? -13.004 -20.975 -16.914 0.00 0 I +ATOM 22512 O O . ASP I . 3 ? -13.330 -20.979 -18.102 0.00 0 I +ATOM 22513 C CB . ASP I . 3 ? -10.990 -20.259 -15.587 0.00 0 I +ATOM 22514 C CG . ASP I . 3 ? -9.998 -20.959 -16.513 0.00 0 I +ATOM 22515 O OD1 . ASP I . 3 ? -9.440 -20.301 -17.437 0.00 0 I +ATOM 22516 O OD2 . ASP I . 3 ? -9.767 -22.169 -16.291 0.00 0 I HETATM 1 V APOL . STP C . 1 ? 25.237 -13.232 -44.424 0.00 0 C HETATM 2 V APOL . STP C . 1 ? 24.113 -15.339 -43.296 0.00 0 C HETATM 3 V APOL . STP C . 1 ? 25.934 -11.996 -46.147 0.00 0 C diff --git a/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif index 6d34a94..8e34d20 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket100_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 100: 6 - Hydrophobicity Score : -9.1111 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.7778 -9 - Pocket volume (Monte Carlo) : 311.2629 +9 - Pocket volume (Monte Carlo) : 310.5818 10 -Pocket volume (convex hull) : 23.0368 11 - Charge Score : 1 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr index 8e20348..409998b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket100_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4798 HEADER 6 - Hydrophobicity Score : -9.1111 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.7778 -HEADER 9 - Real volume (approximation) : 311.2629 +HEADER 9 - Real volume (approximation) : 310.5818 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/3VI4_out/pockets/pocket101_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif index f1d4db8..b596eef 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket101_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 101: 6 - Hydrophobicity Score : 1.5455 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.8182 -9 - Pocket volume (Monte Carlo) : 437.7543 +9 - Pocket volume (Monte Carlo) : 435.1609 10 -Pocket volume (convex hull) : 50.2388 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17677 O O . THR F . 30 ? -52.637 -33.822 -4.105 -0.40 0 F -ATOM 17881 C CA . GLY F . 54 ? -52.321 -29.162 -1.309 0.00 0 F -ATOM 17884 N N . SER F . 55 ? -54.587 -28.344 -1.337 0.00 0 F -ATOM 17872 C CD2 . LEU F . 52 ? -57.139 -32.118 -3.703 0.00 0 F -ATOM 17870 C CG . LEU F . 52 ? -56.402 -32.713 -2.512 0.00 0 F -ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F -ATOM 17678 C CB . THR F . 30 ? -50.220 -32.477 -3.191 0.00 0 F -ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F +ATOM 17677 O O . THR H . 30 ? -52.637 -33.822 -4.105 -0.40 0 H +ATOM 17881 C CA . GLY H . 54 ? -52.321 -29.162 -1.309 0.00 0 H +ATOM 17884 N N . SER H . 55 ? -54.587 -28.344 -1.337 0.00 0 H +ATOM 17872 C CD2 . LEU H . 52 ? -57.139 -32.118 -3.703 0.00 0 H +ATOM 17870 C CG . LEU H . 52 ? -56.402 -32.713 -2.512 0.00 0 H +ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H +ATOM 17678 C CB . THR H . 30 ? -50.220 -32.477 -3.191 0.00 0 H +ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H ATOM 13194 N NZ . LYS D . 116 ? -55.107 -29.089 -9.088 -2.35 0 D -ATOM 17888 C CB . SER F . 55 ? -56.852 -27.995 -2.041 0.00 0 F -ATOM 17903 C CE2 . TYR F . 57 ? -59.740 -28.055 -4.247 0.00 0 F +ATOM 17888 C CB . SER H . 55 ? -56.852 -27.995 -2.041 0.00 0 H +ATOM 17903 C CE2 . TYR H . 57 ? -59.740 -28.055 -4.247 0.00 0 H ATOM 15419 O OE2 . GLU D . 403 ? -54.096 -26.103 -9.993 0.00 0 D -ATOM 17885 C CA . SER F . 55 ? -55.671 -27.386 -1.310 0.00 0 F +ATOM 17885 C CA . SER H . 55 ? -55.671 -27.386 -1.310 0.00 0 H ATOM 12875 N N . ARG D . 78 ? -60.377 -30.303 -7.599 0.00 0 D ATOM 15402 O O . GLY D . 401 ? -52.580 -30.729 -9.617 0.00 0 D -ATOM 17882 C C . GLY F . 54 ? -53.320 -28.034 -1.091 0.00 0 F +ATOM 17882 C C . GLY H . 54 ? -53.320 -28.034 -1.091 0.00 0 H ATOM 15416 C CG . GLU D . 403 ? -52.230 -27.156 -11.039 0.00 0 D ATOM 12884 N NH1 . ARG D . 78 ? -55.708 -34.552 -6.275 -2.19 0 D ATOM 15400 C CA . GLY D . 401 ? -53.294 -32.992 -9.696 0.00 0 D ATOM 15401 C C . GLY D . 401 ? -52.253 -31.906 -9.782 0.00 0 D -ATOM 17905 O OH . TYR F . 57 ? -60.080 -25.871 -5.220 0.00 0 F +ATOM 17905 O OH . TYR H . 57 ? -60.080 -25.871 -5.220 0.00 0 H ATOM 12871 C CB . ASN D . 77 ? -60.289 -27.204 -8.363 0.00 0 D ATOM 12881 C CD . ARG D . 78 ? -57.822 -33.318 -7.660 0.00 0 D ATOM 15409 O OD1 . ASP D . 402 ? -48.489 -32.553 -8.164 -1.88 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr index 8822654..d17f31c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket101_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0836 HEADER 6 - Hydrophobicity Score : 1.5455 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.8182 -HEADER 9 - Real volume (approximation) : 437.7543 +HEADER 9 - Real volume (approximation) : 435.1609 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/3VI4_out/pockets/pocket102_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif index efa1b3c..277cc86 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket102_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 102: 6 - Hydrophobicity Score : 4.3333 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 4.7500 -9 - Pocket volume (Monte Carlo) : 511.1440 +9 - Pocket volume (Monte Carlo) : 512.9062 10 -Pocket volume (convex hull) : 46.7281 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.9231 diff --git a/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr index 9fbf2a9..bfc1e72 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket102_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2953 HEADER 6 - Hydrophobicity Score : 4.3333 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 4.7500 -HEADER 9 - Real volume (approximation) : 511.1440 +HEADER 9 - Real volume (approximation) : 512.9062 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.9231 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif index e024062..86e96ae 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket103_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 103: 6 - Hydrophobicity Score : 33.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 408.1248 +9 - Pocket volume (Monte Carlo) : 405.8968 10 -Pocket volume (convex hull) : 30.6056 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.8571 diff --git a/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr index 69a5b1b..757f0ca 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket103_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3957 HEADER 6 - Hydrophobicity Score : 33.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 408.1248 +HEADER 9 - Real volume (approximation) : 405.8968 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.8571 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif index debd8c9..8fe252b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket104_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 104: 6 - Hydrophobicity Score : 23.4000 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 3.2000 -9 - Pocket volume (Monte Carlo) : 174.9672 +9 - Pocket volume (Monte Carlo) : 174.2773 10 -Pocket volume (convex hull) : 1.7370 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr index 93ddc85..fbad39d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket104_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2803 HEADER 6 - Hydrophobicity Score : 23.4000 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 3.2000 -HEADER 9 - Real volume (approximation) : 174.9672 +HEADER 9 - Real volume (approximation) : 174.2773 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif index 5416155..e041111 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket105_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 105: 6 - Hydrophobicity Score : -17.1429 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.5714 -9 - Pocket volume (Monte Carlo) : 340.4088 +9 - Pocket volume (Monte Carlo) : 336.3605 10 -Pocket volume (convex hull) : 22.7726 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr index 42f30f2..1d89dc1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket105_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2744 HEADER 6 - Hydrophobicity Score : -17.1429 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.5714 -HEADER 9 - Real volume (approximation) : 340.4088 +HEADER 9 - Real volume (approximation) : 336.3605 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/3VI4_out/pockets/pocket106_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif index 8299d06..ed08c56 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket106_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 106: 6 - Hydrophobicity Score : 50.5714 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 126.8368 +9 - Pocket volume (Monte Carlo) : 125.3750 10 -Pocket volume (convex hull) : 1.7687 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18706 O O . LEU F . 164 ? -44.196 -70.373 28.776 -1.07 0 F -ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F -ATOM 18694 C CA . GLY F . 162 ? -40.106 -67.515 28.240 0.00 0 F -ATOM 18715 C CB . SER F . 165 ? -44.337 -70.268 25.265 0.00 0 F -ATOM 18665 N N . TRP F . 159 ? -44.435 -66.719 31.226 0.00 0 F -ATOM 18733 C CG2 . VAL F . 168 ? -48.420 -70.232 28.312 0.00 0 F -ATOM 18671 C CD1 . TRP F . 159 ? -47.791 -67.852 31.462 0.00 0 F -ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F -ATOM 18712 C CA . SER F . 165 ? -45.207 -71.003 26.292 0.00 0 F -ATOM 18732 C CG1 . VAL F . 168 ? -49.763 -68.146 28.385 0.00 0 F -ATOM 18654 O O . VAL F . 157 ? -46.916 -63.352 29.360 -1.21 0 F -ATOM 18659 C CA . THR F . 158 ? -44.601 -64.361 30.625 0.00 0 F -ATOM 18731 C CB . VAL F . 168 ? -49.615 -69.504 27.714 0.00 0 F +ATOM 18706 O O . LEU H . 164 ? -44.196 -70.373 28.776 -1.07 0 H +ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H +ATOM 18694 C CA . GLY H . 162 ? -40.106 -67.515 28.240 0.00 0 H +ATOM 18715 C CB . SER H . 165 ? -44.337 -70.268 25.265 0.00 0 H +ATOM 18665 N N . TRP H . 159 ? -44.435 -66.719 31.226 0.00 0 H +ATOM 18733 C CG2 . VAL H . 168 ? -48.420 -70.232 28.312 0.00 0 H +ATOM 18671 C CD1 . TRP H . 159 ? -47.791 -67.852 31.462 0.00 0 H +ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H +ATOM 18712 C CA . SER H . 165 ? -45.207 -71.003 26.292 0.00 0 H +ATOM 18732 C CG1 . VAL H . 168 ? -49.763 -68.146 28.385 0.00 0 H +ATOM 18654 O O . VAL H . 157 ? -46.916 -63.352 29.360 -1.21 0 H +ATOM 18659 C CA . THR H . 158 ? -44.601 -64.361 30.625 0.00 0 H +ATOM 18731 C CB . VAL H . 168 ? -49.615 -69.504 27.714 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr index 002b657..b3da595 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket106_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2315 HEADER 6 - Hydrophobicity Score : 50.5714 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 126.8368 +HEADER 9 - Real volume (approximation) : 125.3750 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif index 06f411e..af0c78f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket107_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 107: 6 - Hydrophobicity Score : 3.5455 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.3636 -9 - Pocket volume (Monte Carlo) : 395.0145 +9 - Pocket volume (Monte Carlo) : 383.6299 10 -Pocket volume (convex hull) : 27.1766 11 - Charge Score : 0 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr index 9061ee2..008e0c9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket107_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1316 HEADER 6 - Hydrophobicity Score : 3.5455 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.3636 -HEADER 9 - Real volume (approximation) : 395.0145 +HEADER 9 - Real volume (approximation) : 383.6299 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif index c5c8bff..1842d58 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket108_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 108: 6 - Hydrophobicity Score : -20.7143 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.1429 -9 - Pocket volume (Monte Carlo) : 184.0723 +9 - Pocket volume (Monte Carlo) : 185.1816 10 -Pocket volume (convex hull) : 3.7328 11 - Charge Score : 2 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr index d5d981e..a16ba20 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket108_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3888 HEADER 6 - Hydrophobicity Score : -20.7143 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.1429 -HEADER 9 - Real volume (approximation) : 184.0723 +HEADER 9 - Real volume (approximation) : 185.1816 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif index 33b0049..f7f10f3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket109_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 109: 6 - Hydrophobicity Score : 24.6667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 247.6693 +9 - Pocket volume (Monte Carlo) : 242.3332 10 -Pocket volume (convex hull) : 5.0058 11 - Charge Score : 0 12 - Local hydrophobic density Score : 8.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17025 C CD2 . LEU E . 165 ? -66.251 -56.454 34.125 0.00 0 E -ATOM 17023 C CG . LEU E . 165 ? -65.372 -56.932 35.276 0.00 0 E -ATOM 17002 O O . ASN E . 162 ? -70.749 -57.245 39.009 -0.14 0 E -ATOM 17014 O O . VAL E . 164 ? -68.166 -58.504 36.036 -0.95 0 E -ATOM 17010 O O . GLY E . 163 ? -66.841 -59.260 39.999 -1.07 0 E -ATOM 17024 C CD1 . LEU E . 165 ? -64.254 -55.932 35.504 0.00 0 E -ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F -ATOM 18792 O O . GLN F . 176 ? -64.396 -51.488 37.035 0.00 0 F -ATOM 17008 C CA . GLY E . 163 ? -68.735 -58.000 40.718 0.00 0 E -ATOM 17009 C C . GLY E . 163 ? -68.001 -58.906 39.760 0.00 0 E -ATOM 18794 C CG . GLN F . 176 ? -62.371 -54.451 38.162 0.00 0 F -ATOM 17179 C CB . THR E . 185 ? -63.771 -58.536 42.126 0.00 0 E -ATOM 17178 O O . THR E . 185 ? -66.416 -58.298 43.574 0.00 0 E -ATOM 17181 C CG2 . THR E . 185 ? -62.726 -57.936 43.060 0.00 0 E +ATOM 17025 C CD2 . LEU L . 165 ? -66.251 -56.454 34.125 0.00 0 L +ATOM 17023 C CG . LEU L . 165 ? -65.372 -56.932 35.276 0.00 0 L +ATOM 17002 O O . ASN L . 162 ? -70.749 -57.245 39.009 -0.14 0 L +ATOM 17014 O O . VAL L . 164 ? -68.166 -58.504 36.036 -0.95 0 L +ATOM 17010 O O . GLY L . 163 ? -66.841 -59.260 39.999 -1.07 0 L +ATOM 17024 C CD1 . LEU L . 165 ? -64.254 -55.932 35.504 0.00 0 L +ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H +ATOM 18792 O O . GLN H . 176 ? -64.396 -51.488 37.035 0.00 0 H +ATOM 17008 C CA . GLY L . 163 ? -68.735 -58.000 40.718 0.00 0 L +ATOM 17009 C C . GLY L . 163 ? -68.001 -58.906 39.760 0.00 0 L +ATOM 18794 C CG . GLN H . 176 ? -62.371 -54.451 38.162 0.00 0 H +ATOM 17179 C CB . THR L . 185 ? -63.771 -58.536 42.126 0.00 0 L +ATOM 17178 O O . THR L . 185 ? -66.416 -58.298 43.574 0.00 0 L +ATOM 17181 C CG2 . THR L . 185 ? -62.726 -57.936 43.060 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr index a63bf66..9659742 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket109_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1617 HEADER 6 - Hydrophobicity Score : 24.6667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 247.6693 +HEADER 9 - Real volume (approximation) : 242.3332 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif index 1deeb87..92cd388 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket10_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 10: 6 - Hydrophobicity Score : 50.1818 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.4545 -9 - Pocket volume (Monte Carlo) : 219.1696 +9 - Pocket volume (Monte Carlo) : 219.6118 10 -Pocket volume (convex hull) : 16.0192 11 - Charge Score : 1 12 - Local hydrophobic density Score : 32.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr index 75f7d5c..55b87f8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket10_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0756 HEADER 6 - Hydrophobicity Score : 50.1818 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.4545 -HEADER 9 - Real volume (approximation) : 219.1696 +HEADER 9 - Real volume (approximation) : 219.6118 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 32.0000 HEADER 12 - Number of apolar alpha sphere : 33 diff --git a/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif index 667c3e4..f7c0b46 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket110_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 110: 6 - Hydrophobicity Score : 4.5000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 313.0909 +9 - Pocket volume (Monte Carlo) : 307.5981 10 -Pocket volume (convex hull) : 21.1442 11 - Charge Score : -1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr index f0a07c6..c260437 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket110_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1650 HEADER 6 - Hydrophobicity Score : 4.5000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 313.0909 +HEADER 9 - Real volume (approximation) : 307.5981 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif index eabddec..627ade5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket111_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 111: 6 - Hydrophobicity Score : 34.8462 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 198.5655 +9 - Pocket volume (Monte Carlo) : 196.2901 10 -Pocket volume (convex hull) : 11.2587 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr index a2115b9..d25fe3d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket111_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1605 HEADER 6 - Hydrophobicity Score : 34.8462 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 198.5655 +HEADER 9 - Real volume (approximation) : 196.2901 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif index f832d02..88a97b3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket112_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 112: 6 - Hydrophobicity Score : -26.8571 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 96.2154 +9 - Pocket volume (Monte Carlo) : 101.3422 10 -Pocket volume (convex hull) : 0.6463 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr index 31a536c..57b1b19 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket112_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1606 HEADER 6 - Hydrophobicity Score : -26.8571 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 96.2154 +HEADER 9 - Real volume (approximation) : 101.3422 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/3VI4_out/pockets/pocket113_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif index f68002a..172bae2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket113_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 113: 6 - Hydrophobicity Score : -9.6667 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 305.5177 +9 - Pocket volume (Monte Carlo) : 296.7589 10 -Pocket volume (convex hull) : 12.9262 11 - Charge Score : 1 12 - Local hydrophobic density Score : 11.0000 @@ -39,23 +39,23 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21506 C CG . GLU H . 89 ? 27.567 -19.652 -78.035 0.00 0 H -ATOM 21493 O OG1 . THR H . 87 ? 27.198 -16.638 -79.404 -1.07 0 H -ATOM 21345 C CE . LYS H . 67 ? 28.427 -13.397 -75.202 0.00 0 H -ATOM 21346 N NZ . LYS H . 67 ? 29.066 -12.797 -76.407 -1.26 0 H -ATOM 21505 C CB . GLU H . 89 ? 26.534 -19.165 -77.036 0.00 0 H -ATOM 21344 C CD . LYS H . 67 ? 29.356 -13.432 -74.001 0.00 0 H -ATOM 21308 O O . LYS H . 63 ? 32.034 -16.546 -69.862 -7.90 0 H -ATOM 21323 C CE2 . PHE H . 64 ? 26.443 -16.639 -70.107 0.00 0 H -ATOM 21343 C CG . LYS H . 67 ? 28.589 -13.156 -72.719 0.00 0 H -ATOM 21324 C CZ . PHE H . 64 ? 26.595 -17.924 -69.607 0.00 0 H -ATOM 21111 N NZ . LYS H . 38 ? 24.535 -18.820 -72.917 -2.61 0 H -ATOM 21172 O OE1 . GLU H . 46 ? 25.380 -21.501 -69.187 -3.21 0 H -ATOM 21130 N NH1 . ARG H . 40 ? 24.702 -22.157 -74.301 -4.54 0 H -ATOM 21173 O OE2 . GLU H . 46 ? 27.134 -20.777 -68.059 -4.29 0 H -ATOM 21309 C CB . LYS H . 63 ? 31.454 -19.087 -67.985 0.00 0 H -ATOM 21322 C CE1 . PHE H . 64 ? 27.510 -18.162 -68.594 0.00 0 H -ATOM 21516 O OD1 . ASP H . 90 ? 26.017 -15.491 -75.470 -2.14 0 H -ATOM 21321 C CD2 . PHE H . 64 ? 27.206 -15.595 -69.594 0.00 0 H -ATOM 21311 C CD . LYS H . 63 ? 31.038 -21.555 -67.748 0.00 0 H +ATOM 21506 C CG . GLU F . 89 ? 27.567 -19.652 -78.035 0.00 0 F +ATOM 21493 O OG1 . THR F . 87 ? 27.198 -16.638 -79.404 -1.07 0 F +ATOM 21345 C CE . LYS F . 67 ? 28.427 -13.397 -75.202 0.00 0 F +ATOM 21346 N NZ . LYS F . 67 ? 29.066 -12.797 -76.407 -1.26 0 F +ATOM 21505 C CB . GLU F . 89 ? 26.534 -19.165 -77.036 0.00 0 F +ATOM 21344 C CD . LYS F . 67 ? 29.356 -13.432 -74.001 0.00 0 F +ATOM 21308 O O . LYS F . 63 ? 32.034 -16.546 -69.862 -7.90 0 F +ATOM 21323 C CE2 . PHE F . 64 ? 26.443 -16.639 -70.107 0.00 0 F +ATOM 21343 C CG . LYS F . 67 ? 28.589 -13.156 -72.719 0.00 0 F +ATOM 21324 C CZ . PHE F . 64 ? 26.595 -17.924 -69.607 0.00 0 F +ATOM 21111 N NZ . LYS F . 38 ? 24.535 -18.820 -72.917 -2.61 0 F +ATOM 21172 O OE1 . GLU F . 46 ? 25.380 -21.501 -69.187 -3.21 0 F +ATOM 21130 N NH1 . ARG F . 40 ? 24.702 -22.157 -74.301 -4.54 0 F +ATOM 21173 O OE2 . GLU F . 46 ? 27.134 -20.777 -68.059 -4.29 0 F +ATOM 21309 C CB . LYS F . 63 ? 31.454 -19.087 -67.985 0.00 0 F +ATOM 21322 C CE1 . PHE F . 64 ? 27.510 -18.162 -68.594 0.00 0 F +ATOM 21516 O OD1 . ASP F . 90 ? 26.017 -15.491 -75.470 -2.14 0 F +ATOM 21321 C CD2 . PHE F . 64 ? 27.206 -15.595 -69.594 0.00 0 F +ATOM 21311 C CD . LYS F . 63 ? 31.038 -21.555 -67.748 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr index eba9ac0..dd4684a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket113_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2096 HEADER 6 - Hydrophobicity Score : -9.6667 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 305.5177 +HEADER 9 - Real volume (approximation) : 296.7589 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif index e975363..826bf2e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket114_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 114: 6 - Hydrophobicity Score : 31.3636 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6364 -9 - Pocket volume (Monte Carlo) : 314.5858 +9 - Pocket volume (Monte Carlo) : 315.9565 10 -Pocket volume (convex hull) : 17.2749 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr index b21a380..63b3278 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket114_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2224 HEADER 6 - Hydrophobicity Score : 31.3636 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6364 -HEADER 9 - Real volume (approximation) : 314.5858 +HEADER 9 - Real volume (approximation) : 315.9565 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif index bc9f7f8..da5f60d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket115_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 115: 6 - Hydrophobicity Score : 24.6667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.8333 -9 - Pocket volume (Monte Carlo) : 232.8985 +9 - Pocket volume (Monte Carlo) : 238.3594 10 -Pocket volume (convex hull) : 17.8626 11 - Charge Score : -1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr index b6851c6..9831a91 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket115_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5100 HEADER 6 - Hydrophobicity Score : 24.6667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.8333 -HEADER 9 - Real volume (approximation) : 232.8985 +HEADER 9 - Real volume (approximation) : 238.3594 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif index 9f610ff..85c7232 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket116_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 116: 6 - Hydrophobicity Score : -2.3333 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.8333 -9 - Pocket volume (Monte Carlo) : 195.1483 +9 - Pocket volume (Monte Carlo) : 193.0439 10 -Pocket volume (convex hull) : 4.3541 11 - Charge Score : 0 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr index cb2d9e1..54bf5f6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket116_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3765 HEADER 6 - Hydrophobicity Score : -2.3333 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.8333 -HEADER 9 - Real volume (approximation) : 195.1483 +HEADER 9 - Real volume (approximation) : 193.0439 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif index fcefab1..e0f4672 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket117_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 117: 6 - Hydrophobicity Score : 3.4444 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 451.8676 +9 - Pocket volume (Monte Carlo) : 463.4369 10 -Pocket volume (convex hull) : 46.5028 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.2857 @@ -39,33 +39,33 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22358 C CA . PRO H . 205 ? 1.310 -11.573 -85.487 0.00 0 H -ATOM 22376 C CA . SER H . 208 ? 0.225 -9.372 -89.696 0.00 0 H -ATOM 22384 O O . THR H . 209 ? -1.906 -13.993 -89.884 -2.14 0 H -ATOM 22396 N NZ . LYS H . 210 ? -7.433 -10.828 -88.444 0.00 0 H -ATOM 22379 C CB . SER H . 208 ? -0.011 -7.884 -89.987 0.00 0 H -ATOM 22380 O OG . SER H . 208 ? 0.136 -7.106 -88.808 -0.95 0 H -ATOM 22360 O O . PRO H . 205 ? 2.022 -9.602 -86.637 -0.14 0 H -ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H -ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H -ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H -ATOM 22378 O O . SER H . 208 ? -0.453 -9.823 -91.966 0.00 0 H -ATOM 22381 N N . THR H . 209 ? -0.415 -11.543 -90.491 -1.09 0 H -ATOM 22350 O O . HIS H . 204 ? 1.148 -12.439 -88.132 0.00 0 H -ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H -ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H -ATOM 22357 N N . PRO H . 205 ? 1.524 -12.939 -85.949 0.00 0 H -ATOM 22361 C CB . PRO H . 205 ? 1.399 -11.702 -83.963 0.00 0 H -ATOM 22363 C CD . PRO H . 205 ? 1.962 -13.833 -84.858 0.00 0 H -ATOM 21984 C C . PRO H . 154 ? 4.195 -17.223 -83.525 0.00 0 H -ATOM 21989 N N . VAL H . 155 ? 3.456 -18.330 -83.555 -1.09 0 H -ATOM 21986 C CB . PRO H . 154 ? 4.494 -15.717 -81.532 0.00 0 H -ATOM 22002 C CG2 . THR H . 156 ? -1.288 -18.736 -81.601 0.00 0 H -ATOM 21996 N N . THR H . 156 ? 0.151 -19.270 -84.261 0.00 0 H -ATOM 22362 C CG . PRO H . 205 ? 2.265 -12.894 -83.728 0.00 0 H -ATOM 22377 C C . SER H . 208 ? -0.254 -10.267 -90.831 0.00 0 H -ATOM 22349 C C . HIS H . 204 ? 1.383 -13.272 -87.247 0.00 0 H -ATOM 22388 N N . LYS H . 210 ? -2.974 -13.392 -91.783 -3.28 0 H -ATOM 22001 O OG1 . THR H . 156 ? -2.459 -18.179 -83.653 -0.14 0 H -ATOM 22345 O O . ALA H . 203 ? 0.171 -16.781 -86.260 0.00 0 H +ATOM 22358 C CA . PRO F . 205 ? 1.310 -11.573 -85.487 0.00 0 F +ATOM 22376 C CA . SER F . 208 ? 0.225 -9.372 -89.696 0.00 0 F +ATOM 22384 O O . THR F . 209 ? -1.906 -13.993 -89.884 -2.14 0 F +ATOM 22396 N NZ . LYS F . 210 ? -7.433 -10.828 -88.444 0.00 0 F +ATOM 22379 C CB . SER F . 208 ? -0.011 -7.884 -89.987 0.00 0 F +ATOM 22380 O OG . SER F . 208 ? 0.136 -7.106 -88.808 -0.95 0 F +ATOM 22360 O O . PRO F . 205 ? 2.022 -9.602 -86.637 -0.14 0 F +ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F +ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F +ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F +ATOM 22378 O O . SER F . 208 ? -0.453 -9.823 -91.966 0.00 0 F +ATOM 22381 N N . THR F . 209 ? -0.415 -11.543 -90.491 -1.09 0 F +ATOM 22350 O O . HIS F . 204 ? 1.148 -12.439 -88.132 0.00 0 F +ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F +ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F +ATOM 22357 N N . PRO F . 205 ? 1.524 -12.939 -85.949 0.00 0 F +ATOM 22361 C CB . PRO F . 205 ? 1.399 -11.702 -83.963 0.00 0 F +ATOM 22363 C CD . PRO F . 205 ? 1.962 -13.833 -84.858 0.00 0 F +ATOM 21984 C C . PRO F . 154 ? 4.195 -17.223 -83.525 0.00 0 F +ATOM 21989 N N . VAL F . 155 ? 3.456 -18.330 -83.555 -1.09 0 F +ATOM 21986 C CB . PRO F . 154 ? 4.494 -15.717 -81.532 0.00 0 F +ATOM 22002 C CG2 . THR F . 156 ? -1.288 -18.736 -81.601 0.00 0 F +ATOM 21996 N N . THR F . 156 ? 0.151 -19.270 -84.261 0.00 0 F +ATOM 22362 C CG . PRO F . 205 ? 2.265 -12.894 -83.728 0.00 0 F +ATOM 22377 C C . SER F . 208 ? -0.254 -10.267 -90.831 0.00 0 F +ATOM 22349 C C . HIS F . 204 ? 1.383 -13.272 -87.247 0.00 0 F +ATOM 22388 N N . LYS F . 210 ? -2.974 -13.392 -91.783 -3.28 0 F +ATOM 22001 O OG1 . THR F . 156 ? -2.459 -18.179 -83.653 -0.14 0 F +ATOM 22345 O O . ALA F . 203 ? 0.171 -16.781 -86.260 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr index b107f55..b300b33 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket117_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3292 HEADER 6 - Hydrophobicity Score : 3.4444 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 451.8676 +HEADER 9 - Real volume (approximation) : 463.4369 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.2857 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif index b75ccbd..5f09734 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket118_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 118: 6 - Hydrophobicity Score : 16.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 306.1676 +9 - Pocket volume (Monte Carlo) : 297.8879 10 -Pocket volume (convex hull) : 20.3241 11 - Charge Score : 3 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr index f08f4a6..f69bb70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket118_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1701 HEADER 6 - Hydrophobicity Score : 16.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 306.1676 +HEADER 9 - Real volume (approximation) : 297.8879 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif index dc4b57b..f949873 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket119_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 119: 6 - Hydrophobicity Score : 46.3333 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 206.9675 +9 - Pocket volume (Monte Carlo) : 201.4158 10 -Pocket volume (convex hull) : 5.4763 11 - Charge Score : 1 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr index 7cfea81..e77ef0f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket119_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8433 HEADER 6 - Hydrophobicity Score : 46.3333 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 206.9675 +HEADER 9 - Real volume (approximation) : 201.4158 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/3VI4_out/pockets/pocket11_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif index accfe44..9f96734 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket11_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 11: 6 - Hydrophobicity Score : 39.8064 7 - Polarity Score : 14 8 - Amino Acid based volume Score : 4.0968 -9 - Pocket volume (Monte Carlo) : 792.6983 +9 - Pocket volume (Monte Carlo) : 799.6038 10 -Pocket volume (convex hull) : 271.3904 11 - Charge Score : 2 12 - Local hydrophobic density Score : 23.2941 diff --git a/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr index 3bdf8aa..f186660 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket11_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1092 HEADER 6 - Hydrophobicity Score : 39.8064 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 4.0968 -HEADER 9 - Real volume (approximation) : 792.6983 +HEADER 9 - Real volume (approximation) : 799.6038 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 23.2941 HEADER 12 - Number of apolar alpha sphere : 34 diff --git a/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif index 30d01c9..4ffca14 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket120_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 120: 6 - Hydrophobicity Score : 19.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5455 -9 - Pocket volume (Monte Carlo) : 424.9396 +9 - Pocket volume (Monte Carlo) : 422.3725 10 -Pocket volume (convex hull) : 43.6686 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr index 4224e26..f41a02f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket120_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4277 HEADER 6 - Hydrophobicity Score : 19.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5455 -HEADER 9 - Real volume (approximation) : 424.9396 +HEADER 9 - Real volume (approximation) : 422.3725 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif index 899cc7b..c409ccf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket121_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 121: 6 - Hydrophobicity Score : 14.7500 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 268.8548 +9 - Pocket volume (Monte Carlo) : 277.9102 10 -Pocket volume (convex hull) : 11.2359 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H +ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F ATOM 5367 N NH2 . ARG B . 117 ? 13.629 -7.764 -40.531 -2.19 0 B ATOM 7237 O OD1 . ASN B . 356 ? 9.103 -10.251 -40.742 0.00 0 B ATOM 7560 C CD1 . ILE B . 400 ? 15.834 -9.409 -44.206 0.00 0 B -ATOM 21047 C CE1 . TYR H . 32 ? 13.988 -9.386 -48.971 0.00 0 H +ATOM 21047 C CE1 . TYR F . 32 ? 13.988 -9.386 -48.971 0.00 0 F ATOM 7551 C CB . SER B . 399 ? 13.399 -3.782 -44.780 0.00 0 B -ATOM 21038 O OG . SER H . 31 ? 15.325 -5.680 -48.513 -1.07 0 H +ATOM 21038 O OG . SER F . 31 ? 15.325 -5.680 -48.513 -1.07 0 F ATOM 5366 N NH1 . ARG B . 117 ? 13.557 -5.487 -40.729 -2.19 0 B ATOM 7235 C CB . ASN B . 356 ? 7.800 -8.404 -39.834 0.00 0 B ATOM 7263 C CB . SER B . 360 ? 11.141 -3.612 -39.367 0.00 0 B ATOM 7236 C CG . ASN B . 356 ? 8.010 -9.664 -40.686 0.00 0 B ATOM 7553 N N . ILE B . 400 ? 15.898 -5.269 -43.802 0.00 0 B -ATOM 21013 O OG1 . THR H . 28 ? 13.458 -3.388 -48.217 0.00 0 H -ATOM 21008 N N . THR H . 28 ? 11.175 -4.594 -50.156 0.00 0 H -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H +ATOM 21013 O OG1 . THR F . 28 ? 13.458 -3.388 -48.217 0.00 0 F +ATOM 21008 N N . THR F . 28 ? 11.175 -4.594 -50.156 0.00 0 F +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F ATOM 7234 O O . ASN B . 356 ? 9.734 -6.265 -38.070 -1.07 0 B ATOM 7264 O OG . SER B . 360 ? 9.861 -3.657 -38.800 0.00 0 B ATOM 7558 C CG1 . ILE B . 400 ? 16.435 -8.204 -43.505 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr index b955d26..d19279c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket121_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0692 HEADER 6 - Hydrophobicity Score : 14.7500 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 268.8548 +HEADER 9 - Real volume (approximation) : 277.9102 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/3VI4_out/pockets/pocket122_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif index 230df93..d1eb82a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket122_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 122: 6 - Hydrophobicity Score : -25.6667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 5.3333 -9 - Pocket volume (Monte Carlo) : 157.5379 +9 - Pocket volume (Monte Carlo) : 156.9713 10 -Pocket volume (convex hull) : 0.7748 11 - Charge Score : 1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr index d4327cd..f99f06c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket122_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6382 HEADER 6 - Hydrophobicity Score : -25.6667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 5.3333 -HEADER 9 - Real volume (approximation) : 157.5379 +HEADER 9 - Real volume (approximation) : 156.9713 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif index 3699647..629b64d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket123_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 123: 6 - Hydrophobicity Score : 33.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.6667 -9 - Pocket volume (Monte Carlo) : 367.6850 +9 - Pocket volume (Monte Carlo) : 364.4446 10 -Pocket volume (convex hull) : 27.1672 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21174 N N . TRP H . 47 ? 23.873 -20.274 -63.702 0.00 0 H -ATOM 19886 O O . PHE G . 101 ? 26.188 -22.003 -60.476 -6.43 0 G -ATOM 21166 C CA . GLU H . 46 ? 23.051 -21.596 -65.552 0.00 0 H -ATOM 21170 C CG . GLU H . 46 ? 25.280 -21.513 -66.780 0.00 0 H -ATOM 19895 C CA . THR G . 102 ? 25.758 -24.694 -59.994 0.00 0 G -ATOM 19900 C CG2 . THR G . 102 ? 26.890 -26.689 -61.045 0.00 0 G -ATOM 21295 N ND2 . ASN H . 61 ? 28.799 -19.246 -64.990 -2.19 0 H -ATOM 21313 N NZ . LYS H . 63 ? 30.558 -23.878 -66.980 0.00 0 H -ATOM 19899 O OG1 . THR G . 102 ? 28.156 -24.834 -60.223 -5.36 0 G -ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G -ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H -ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G -ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H -ATOM 19133 C CG2 . VAL G . 3 ? 31.749 -30.359 -61.603 0.00 0 G -ATOM 19132 C CG1 . VAL G . 3 ? 29.650 -31.606 -62.134 0.00 0 G -ATOM 21160 O O . LEU H . 45 ? 22.122 -24.178 -65.229 -4.69 0 H -ATOM 19901 N N . PHE G . 103 ? 23.706 -25.594 -60.880 -2.19 0 G -ATOM 19904 O O . PHE G . 103 ? 24.161 -27.782 -62.399 -0.95 0 G -ATOM 19122 O O . ILE G . 2 ? 29.752 -27.348 -59.464 0.00 0 G -ATOM 19114 O O . ASP G . 1 ? 33.092 -27.780 -59.996 -1.48 0 G -ATOM 19128 C CA . VAL G . 3 ? 29.714 -30.047 -60.139 0.00 0 G +ATOM 21174 N N . TRP F . 47 ? 23.873 -20.274 -63.702 0.00 0 F +ATOM 19886 O O . PHE E . 101 ? 26.188 -22.003 -60.476 -6.43 0 E +ATOM 21166 C CA . GLU F . 46 ? 23.051 -21.596 -65.552 0.00 0 F +ATOM 21170 C CG . GLU F . 46 ? 25.280 -21.513 -66.780 0.00 0 F +ATOM 19895 C CA . THR E . 102 ? 25.758 -24.694 -59.994 0.00 0 E +ATOM 19900 C CG2 . THR E . 102 ? 26.890 -26.689 -61.045 0.00 0 E +ATOM 21295 N ND2 . ASN F . 61 ? 28.799 -19.246 -64.990 -2.19 0 F +ATOM 21313 N NZ . LYS F . 63 ? 30.558 -23.878 -66.980 0.00 0 F +ATOM 19899 O OG1 . THR E . 102 ? 28.156 -24.834 -60.223 -5.36 0 E +ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E +ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F +ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E +ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F +ATOM 19133 C CG2 . VAL E . 3 ? 31.749 -30.359 -61.603 0.00 0 E +ATOM 19132 C CG1 . VAL E . 3 ? 29.650 -31.606 -62.134 0.00 0 E +ATOM 21160 O O . LEU F . 45 ? 22.122 -24.178 -65.229 -4.69 0 F +ATOM 19901 N N . PHE E . 103 ? 23.706 -25.594 -60.880 -2.19 0 E +ATOM 19904 O O . PHE E . 103 ? 24.161 -27.782 -62.399 -0.95 0 E +ATOM 19122 O O . ILE E . 2 ? 29.752 -27.348 -59.464 0.00 0 E +ATOM 19114 O O . ASP E . 1 ? 33.092 -27.780 -59.996 -1.48 0 E +ATOM 19128 C CA . VAL E . 3 ? 29.714 -30.047 -60.139 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr index 86c3cf3..b1039b3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket123_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1684 HEADER 6 - Hydrophobicity Score : 33.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 367.6850 +HEADER 9 - Real volume (approximation) : 364.4446 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif index 93ff964..b407586 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket124_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 124: 6 - Hydrophobicity Score : 26.3846 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8462 -9 - Pocket volume (Monte Carlo) : 517.4641 +9 - Pocket volume (Monte Carlo) : 505.6645 10 -Pocket volume (convex hull) : 108.2540 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.4000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr index ca2d13a..ffcaf24 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket124_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4141 HEADER 6 - Hydrophobicity Score : 26.3846 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8462 -HEADER 9 - Real volume (approximation) : 517.4641 +HEADER 9 - Real volume (approximation) : 505.6645 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 7.4000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif index 72cedd4..55f4eb5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket125_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 125: 6 - Hydrophobicity Score : 25.7000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.9000 -9 - Pocket volume (Monte Carlo) : 359.7047 +9 - Pocket volume (Monte Carlo) : 356.9362 10 -Pocket volume (convex hull) : 25.8922 11 - Charge Score : 1 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr index 0421d70..91a1e45 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket125_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6543 HEADER 6 - Hydrophobicity Score : 25.7000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.9000 -HEADER 9 - Real volume (approximation) : 359.7047 +HEADER 9 - Real volume (approximation) : 356.9362 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif index 84c9530..19d7528 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket126_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 126: 6 - Hydrophobicity Score : 13.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 264.7911 +9 - Pocket volume (Monte Carlo) : 267.1677 10 -Pocket volume (convex hull) : 13.5489 11 - Charge Score : -1 12 - Local hydrophobic density Score : 12.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr index eec3a6f..6786e24 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket126_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1544 HEADER 6 - Hydrophobicity Score : 13.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 264.7911 +HEADER 9 - Real volume (approximation) : 267.1677 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/3VI4_out/pockets/pocket127_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif index b93959f..1bbf230 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket127_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 127: 6 - Hydrophobicity Score : -7.4000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.1000 -9 - Pocket volume (Monte Carlo) : 491.8675 +9 - Pocket volume (Monte Carlo) : 474.6230 10 -Pocket volume (convex hull) : 51.9391 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18743 N NE2 . HIS F . 169 ? -56.352 -70.926 25.084 -5.47 0 F -ATOM 18742 C CE1 . HIS F . 169 ? -56.136 -71.834 26.051 0.00 0 F -ATOM 16841 N ND2 . ASN E . 143 ? -57.095 -74.460 24.075 -2.61 0 E -ATOM 17085 O OD2 . ASP E . 172 ? -54.514 -70.230 20.436 0.00 0 E -ATOM 17097 C CG . LYS E . 174 ? -51.088 -74.026 17.307 0.00 0 E -ATOM 18721 C CB . SER F . 166 ? -47.112 -75.061 24.324 0.00 0 F -ATOM 17099 C CE . LYS E . 174 ? -48.630 -74.357 16.901 0.00 0 E -ATOM 17098 C CD . LYS E . 174 ? -49.779 -73.357 16.913 0.00 0 E -ATOM 18723 N N . GLY F . 167 ? -49.755 -73.956 25.910 -3.28 0 F -ATOM 18727 N N . VAL F . 168 ? -50.792 -71.627 27.171 0.00 0 F -ATOM 18730 O O . VAL F . 168 ? -52.340 -69.624 26.068 0.00 0 F -ATOM 18724 C CA . GLY F . 167 ? -50.763 -74.044 26.966 0.00 0 F -ATOM 17108 O OD2 . ASP E . 175 ? -56.215 -75.381 20.840 0.00 0 E -ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F -ATOM 18740 N ND1 . HIS F . 169 ? -55.757 -71.177 27.163 -3.28 0 F -ATOM 18726 O O . GLY F . 167 ? -50.900 -72.862 29.052 -2.14 0 F -ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F -ATOM 17084 O OD1 . ASP E . 172 ? -54.634 -72.083 19.283 -1.48 0 E -ATOM 18725 C C . GLY F . 167 ? -50.829 -72.786 27.822 0.00 0 F -ATOM 18714 O O . SER F . 165 ? -47.350 -70.972 25.224 0.00 0 F -ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E -ATOM 17096 C CB . LYS E . 174 ? -52.234 -73.030 17.371 0.00 0 E -ATOM 18713 C C . SER F . 165 ? -46.400 -71.661 25.605 0.00 0 F -ATOM 18717 N N . SER F . 166 ? -46.346 -72.980 25.434 0.00 0 F -ATOM 18716 O OG . SER F . 165 ? -43.359 -71.131 24.714 0.00 0 F -ATOM 17100 N NZ . LYS E . 174 ? -47.317 -73.683 16.709 0.00 0 E -ATOM 18718 C CA . SER F . 166 ? -47.517 -73.735 24.981 0.00 0 F +ATOM 18743 N NE2 . HIS H . 169 ? -56.352 -70.926 25.084 -5.47 0 H +ATOM 18742 C CE1 . HIS H . 169 ? -56.136 -71.834 26.051 0.00 0 H +ATOM 16841 N ND2 . ASN L . 143 ? -57.095 -74.460 24.075 -2.61 0 L +ATOM 17085 O OD2 . ASP L . 172 ? -54.514 -70.230 20.436 0.00 0 L +ATOM 17097 C CG . LYS L . 174 ? -51.088 -74.026 17.307 0.00 0 L +ATOM 18721 C CB . SER H . 166 ? -47.112 -75.061 24.324 0.00 0 H +ATOM 17099 C CE . LYS L . 174 ? -48.630 -74.357 16.901 0.00 0 L +ATOM 17098 C CD . LYS L . 174 ? -49.779 -73.357 16.913 0.00 0 L +ATOM 18723 N N . GLY H . 167 ? -49.755 -73.956 25.910 -3.28 0 H +ATOM 18727 N N . VAL H . 168 ? -50.792 -71.627 27.171 0.00 0 H +ATOM 18730 O O . VAL H . 168 ? -52.340 -69.624 26.068 0.00 0 H +ATOM 18724 C CA . GLY H . 167 ? -50.763 -74.044 26.966 0.00 0 H +ATOM 17108 O OD2 . ASP L . 175 ? -56.215 -75.381 20.840 0.00 0 L +ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H +ATOM 18740 N ND1 . HIS H . 169 ? -55.757 -71.177 27.163 -3.28 0 H +ATOM 18726 O O . GLY H . 167 ? -50.900 -72.862 29.052 -2.14 0 H +ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H +ATOM 17084 O OD1 . ASP L . 172 ? -54.634 -72.083 19.283 -1.48 0 L +ATOM 18725 C C . GLY H . 167 ? -50.829 -72.786 27.822 0.00 0 H +ATOM 18714 O O . SER H . 165 ? -47.350 -70.972 25.224 0.00 0 H +ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L +ATOM 17096 C CB . LYS L . 174 ? -52.234 -73.030 17.371 0.00 0 L +ATOM 18713 C C . SER H . 165 ? -46.400 -71.661 25.605 0.00 0 H +ATOM 18717 N N . SER H . 166 ? -46.346 -72.980 25.434 0.00 0 H +ATOM 18716 O OG . SER H . 165 ? -43.359 -71.131 24.714 0.00 0 H +ATOM 17100 N NZ . LYS L . 174 ? -47.317 -73.683 16.709 0.00 0 L +ATOM 18718 C CA . SER H . 166 ? -47.517 -73.735 24.981 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr index d7db5c1..f4e1c34 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket127_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2447 HEADER 6 - Hydrophobicity Score : -7.4000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.1000 -HEADER 9 - Real volume (approximation) : 491.8675 +HEADER 9 - Real volume (approximation) : 474.6230 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif index f711f7a..cae839f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket128_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 128: 6 - Hydrophobicity Score : 25.0000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 433.0090 +9 - Pocket volume (Monte Carlo) : 422.8404 10 -Pocket volume (convex hull) : 45.7449 11 - Charge Score : -1 12 - Local hydrophobic density Score : 20.6087 diff --git a/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr index 587e9fb..be4f3c0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket128_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1752 HEADER 6 - Hydrophobicity Score : 25.0000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 433.0090 +HEADER 9 - Real volume (approximation) : 422.8404 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 20.6087 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif index 2d96fdb..95f904b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket129_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 129: 6 - Hydrophobicity Score : -9.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2857 -9 - Pocket volume (Monte Carlo) : 213.8664 +9 - Pocket volume (Monte Carlo) : 214.5620 10 -Pocket volume (convex hull) : 6.5323 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr index d03e790..905415d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket129_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1051 HEADER 6 - Hydrophobicity Score : -9.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2857 -HEADER 9 - Real volume (approximation) : 213.8664 +HEADER 9 - Real volume (approximation) : 214.5620 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif index 1b92063..7a8b104 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket12_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 12: 6 - Hydrophobicity Score : 28.8750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.1250 -9 - Pocket volume (Monte Carlo) : 311.3338 +9 - Pocket volume (Monte Carlo) : 302.7495 10 -Pocket volume (convex hull) : 9.5733 11 - Charge Score : -1 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr index b567022..ac73acc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket12_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1060 HEADER 6 - Hydrophobicity Score : 28.8750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 311.3338 +HEADER 9 - Real volume (approximation) : 302.7495 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif index 9b02e94..c947870 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket130_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 130: 6 - Hydrophobicity Score : 16.8571 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 358.9691 +9 - Pocket volume (Monte Carlo) : 357.2821 10 -Pocket volume (convex hull) : 23.5281 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr index 22c8226..1f54632 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket130_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3034 HEADER 6 - Hydrophobicity Score : 16.8571 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 358.9691 +HEADER 9 - Real volume (approximation) : 357.2821 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif index a2fd40f..32e30f0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket131_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 131: 6 - Hydrophobicity Score : 3.1250 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 230.1242 +9 - Pocket volume (Monte Carlo) : 232.8021 10 -Pocket volume (convex hull) : 10.0692 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr index b0ead44..817718b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket131_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1266 HEADER 6 - Hydrophobicity Score : 3.1250 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 230.1242 +HEADER 9 - Real volume (approximation) : 232.8021 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/3VI4_out/pockets/pocket132_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif index 8762ef0..65cf013 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket132_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 132: 6 - Hydrophobicity Score : -35.8333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 205.8570 +9 - Pocket volume (Monte Carlo) : 205.3240 10 -Pocket volume (convex hull) : 3.2669 11 - Charge Score : -2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr index 89b95b6..c3cc235 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket132_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3691 HEADER 6 - Hydrophobicity Score : -35.8333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 205.8570 +HEADER 9 - Real volume (approximation) : 205.3240 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif index fbda6db..0af3dfc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket133_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 133: 6 - Hydrophobicity Score : 17.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 2.9000 -9 - Pocket volume (Monte Carlo) : 321.7182 +9 - Pocket volume (Monte Carlo) : 323.4054 10 -Pocket volume (convex hull) : 19.0817 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr index d9ae906..276565f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket133_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0856 HEADER 6 - Hydrophobicity Score : 17.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 2.9000 -HEADER 9 - Real volume (approximation) : 321.7182 +HEADER 9 - Real volume (approximation) : 323.4054 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif index f04358f..54b1d11 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket134_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 134: 6 - Hydrophobicity Score : 32.4545 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0909 -9 - Pocket volume (Monte Carlo) : 373.9048 +9 - Pocket volume (Monte Carlo) : 369.7729 10 -Pocket volume (convex hull) : 35.7624 11 - Charge Score : 2 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr index 903db7b..3254562 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket134_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1862 HEADER 6 - Hydrophobicity Score : 32.4545 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 373.9048 +HEADER 9 - Real volume (approximation) : 369.7729 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif index a0c3de5..88c38db 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket135_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 135: 6 - Hydrophobicity Score : 32.5714 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.7143 -9 - Pocket volume (Monte Carlo) : 325.4151 +9 - Pocket volume (Monte Carlo) : 319.1556 10 -Pocket volume (convex hull) : 8.7353 11 - Charge Score : 1 12 - Local hydrophobic density Score : 8.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17264 N NE2 . HIS E . 194 ? -71.761 -62.833 51.070 -3.28 0 E -ATOM 16988 N NH1 . ARG E . 160 ? -76.793 -64.311 47.371 -3.45 0 E -ATOM 17263 C CE1 . HIS E . 194 ? -72.851 -63.571 51.371 0.00 0 E -ATOM 17221 O OE1 . GLU E . 190 ? -70.895 -60.221 50.609 -2.55 0 E -ATOM 16985 C CD . ARG E . 160 ? -75.776 -62.957 45.044 0.00 0 E -ATOM 16951 C CD1 . ILE E . 155 ? -71.201 -64.291 45.697 0.00 0 E -ATOM 17222 O OE2 . GLU E . 190 ? -72.060 -58.484 51.242 0.00 0 E -ATOM 17006 N ND2 . ASN E . 162 ? -74.477 -56.835 42.905 0.00 0 E -ATOM 17220 C CD . GLU E . 190 ? -70.992 -58.997 50.862 0.00 0 E -ATOM 17219 C CG . GLU E . 190 ? -69.783 -58.082 50.707 0.00 0 E -ATOM 17189 C CD2 . LEU E . 186 ? -68.466 -60.288 45.620 0.00 0 E -ATOM 17003 C CB . ASN E . 162 ? -72.914 -58.154 41.601 0.00 0 E -ATOM 16983 C CB . ARG E . 160 ? -74.321 -63.630 43.090 0.00 0 E -ATOM 17173 C CD1 . LEU E . 184 ? -68.999 -62.114 41.715 0.00 0 E +ATOM 17264 N NE2 . HIS L . 194 ? -71.761 -62.833 51.070 -3.28 0 L +ATOM 16988 N NH1 . ARG L . 160 ? -76.793 -64.311 47.371 -3.45 0 L +ATOM 17263 C CE1 . HIS L . 194 ? -72.851 -63.571 51.371 0.00 0 L +ATOM 17221 O OE1 . GLU L . 190 ? -70.895 -60.221 50.609 -2.55 0 L +ATOM 16985 C CD . ARG L . 160 ? -75.776 -62.957 45.044 0.00 0 L +ATOM 16951 C CD1 . ILE L . 155 ? -71.201 -64.291 45.697 0.00 0 L +ATOM 17222 O OE2 . GLU L . 190 ? -72.060 -58.484 51.242 0.00 0 L +ATOM 17006 N ND2 . ASN L . 162 ? -74.477 -56.835 42.905 0.00 0 L +ATOM 17220 C CD . GLU L . 190 ? -70.992 -58.997 50.862 0.00 0 L +ATOM 17219 C CG . GLU L . 190 ? -69.783 -58.082 50.707 0.00 0 L +ATOM 17189 C CD2 . LEU L . 186 ? -68.466 -60.288 45.620 0.00 0 L +ATOM 17003 C CB . ASN L . 162 ? -72.914 -58.154 41.601 0.00 0 L +ATOM 16983 C CB . ARG L . 160 ? -74.321 -63.630 43.090 0.00 0 L +ATOM 17173 C CD1 . LEU L . 184 ? -68.999 -62.114 41.715 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr index fddf2a5..600e5f7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket135_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1365 HEADER 6 - Hydrophobicity Score : 32.5714 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.7143 -HEADER 9 - Real volume (approximation) : 325.4151 +HEADER 9 - Real volume (approximation) : 319.1556 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif index bdb6870..3973972 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket136_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 136: 6 - Hydrophobicity Score : -5.7273 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.0909 -9 - Pocket volume (Monte Carlo) : 204.0291 +9 - Pocket volume (Monte Carlo) : 204.6818 10 -Pocket volume (convex hull) : 13.8129 11 - Charge Score : -1 12 - Local hydrophobic density Score : 20.0000 @@ -46,21 +46,21 @@ ATOM 13540 C CB . SER D . 158 ? -63.690 -44.609 -13.823 0.00 0 ATOM 13226 O OD1 . ASP D . 120 ? -60.527 -42.681 -14.100 -1.07 0 D ATOM 13229 C CA . TYR D . 121 ? -59.664 -40.582 -17.716 0.00 0 D ATOM 12930 C CB . LYS D . 85 ? -67.877 -40.258 -10.132 0.00 0 D -ATOM 15998 N ND2 . ASN E . 33 ? -68.546 -42.836 -12.747 -3.28 0 E +ATOM 15998 N ND2 . ASN L . 33 ? -68.546 -42.836 -12.747 -3.28 0 L ATOM 12928 C C . LYS D . 85 ? -67.330 -38.230 -11.540 0.00 0 D ATOM 13223 O O . ASP D . 120 ? -60.258 -38.848 -15.616 -3.21 0 D -ATOM 16029 O OH . TYR E . 37 ? -67.057 -43.917 -10.638 0.00 0 E +ATOM 16029 O OH . TYR L . 37 ? -67.057 -43.917 -10.638 0.00 0 L ATOM 12957 C CG . PRO D . 88 ? -65.058 -39.142 -19.081 0.00 0 D ATOM 13245 C CG . PRO D . 122 ? -62.964 -41.802 -20.306 0.00 0 D ATOM 12938 O O . LEU D . 86 ? -65.689 -37.906 -14.766 -2.55 0 D ATOM 13240 N N . PRO D . 122 ? -60.905 -42.046 -19.257 0.00 0 D -ATOM 15996 C CG . ASN E . 33 ? -69.207 -43.661 -13.545 0.00 0 E -ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E +ATOM 15996 C CG . ASN L . 33 ? -69.207 -43.661 -13.545 0.00 0 L +ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L ATOM 13539 O O . SER D . 158 ? -64.746 -46.785 -15.573 -3.62 0 D -ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E +ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L ATOM 13546 C CB . ASP D . 159 ? -64.176 -45.649 -18.754 0.00 0 D ATOM 13542 N N . ASP D . 159 ? -62.902 -46.247 -16.755 0.00 0 D ATOM 13549 O OD2 . ASP D . 159 ? -66.198 -45.451 -19.957 -4.02 0 D ATOM 12958 C CD . PRO D . 88 ? -66.255 -38.588 -18.378 0.00 0 D -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr index bb6eb72..d3a7c99 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket136_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1306 HEADER 6 - Hydrophobicity Score : -5.7273 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 204.0291 +HEADER 9 - Real volume (approximation) : 204.6818 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 20.0000 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif index b91b910..268ba6f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket137_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 137: 6 - Hydrophobicity Score : 21.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2000 -9 - Pocket volume (Monte Carlo) : 201.9263 +9 - Pocket volume (Monte Carlo) : 193.2997 10 -Pocket volume (convex hull) : 7.4799 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18948 N N . THR F . 197 ? -40.168 -75.075 39.493 -1.51 0 F -ATOM 18929 O O . PRO F . 194 ? -42.717 -77.816 43.261 -0.14 0 F -ATOM 18936 O O . SER F . 195 ? -39.823 -78.531 41.971 -2.28 0 F -ATOM 18953 O OG1 . THR F . 197 ? -38.459 -73.393 40.750 -0.81 0 F -ATOM 19075 C CD . LYS F . 214 ? -41.436 -70.328 44.271 0.00 0 F -ATOM 19099 C CD . PRO F . 217 ? -46.779 -75.085 46.082 0.00 0 F -ATOM 19077 N NZ . LYS F . 214 ? -40.819 -70.204 46.701 0.00 0 F -ATOM 18949 C CA . THR F . 197 ? -40.650 -73.716 39.733 0.00 0 F -ATOM 18954 C CG2 . THR F . 197 ? -39.969 -71.509 40.740 0.00 0 F -ATOM 19091 C CG1 . VAL F . 216 ? -45.939 -72.461 48.031 0.00 0 F -ATOM 19074 C CG . LYS F . 214 ? -42.470 -69.944 43.219 0.00 0 F -ATOM 19076 C CE . LYS F . 214 ? -41.819 -69.830 45.661 0.00 0 F -ATOM 19081 O O . ILE F . 215 ? -46.638 -72.447 42.892 -1.07 0 F -ATOM 18955 N N . VAL F . 198 ? -42.744 -72.859 38.840 0.00 0 F -ATOM 18930 C CB . PRO F . 194 ? -45.501 -77.722 43.805 0.00 0 F -ATOM 18920 N NE1 . TRP F . 193 ? -46.643 -74.896 41.371 0.00 0 F -ATOM 18942 O O . GLU F . 196 ? -42.182 -76.064 39.750 -2.14 0 F -ATOM 19087 C CA . VAL F . 216 ? -46.846 -72.114 45.684 0.00 0 F +ATOM 18948 N N . THR H . 197 ? -40.168 -75.075 39.493 -1.51 0 H +ATOM 18929 O O . PRO H . 194 ? -42.717 -77.816 43.261 -0.14 0 H +ATOM 18936 O O . SER H . 195 ? -39.823 -78.531 41.971 -2.28 0 H +ATOM 18953 O OG1 . THR H . 197 ? -38.459 -73.393 40.750 -0.81 0 H +ATOM 19075 C CD . LYS H . 214 ? -41.436 -70.328 44.271 0.00 0 H +ATOM 19099 C CD . PRO H . 217 ? -46.779 -75.085 46.082 0.00 0 H +ATOM 19077 N NZ . LYS H . 214 ? -40.819 -70.204 46.701 0.00 0 H +ATOM 18949 C CA . THR H . 197 ? -40.650 -73.716 39.733 0.00 0 H +ATOM 18954 C CG2 . THR H . 197 ? -39.969 -71.509 40.740 0.00 0 H +ATOM 19091 C CG1 . VAL H . 216 ? -45.939 -72.461 48.031 0.00 0 H +ATOM 19074 C CG . LYS H . 214 ? -42.470 -69.944 43.219 0.00 0 H +ATOM 19076 C CE . LYS H . 214 ? -41.819 -69.830 45.661 0.00 0 H +ATOM 19081 O O . ILE H . 215 ? -46.638 -72.447 42.892 -1.07 0 H +ATOM 18955 N N . VAL H . 198 ? -42.744 -72.859 38.840 0.00 0 H +ATOM 18930 C CB . PRO H . 194 ? -45.501 -77.722 43.805 0.00 0 H +ATOM 18920 N NE1 . TRP H . 193 ? -46.643 -74.896 41.371 0.00 0 H +ATOM 18942 O O . GLU H . 196 ? -42.182 -76.064 39.750 -2.14 0 H +ATOM 19087 C CA . VAL H . 216 ? -46.846 -72.114 45.684 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr index e93b36c..2aee64a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket137_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3355 HEADER 6 - Hydrophobicity Score : 21.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2000 -HEADER 9 - Real volume (approximation) : 201.9263 +HEADER 9 - Real volume (approximation) : 193.2997 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif index e2922f0..bdeac67 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket138_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 138: 6 - Hydrophobicity Score : 9.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 192.9514 +9 - Pocket volume (Monte Carlo) : 190.7603 10 -Pocket volume (convex hull) : 1.7771 11 - Charge Score : -1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr index 26877cd..11d6264 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket138_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1501 HEADER 6 - Hydrophobicity Score : 9.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 192.9514 +HEADER 9 - Real volume (approximation) : 190.7603 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif index 399b5fe..e0c07dc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket139_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 139: 6 - Hydrophobicity Score : 18.8333 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 192.1752 +9 - Pocket volume (Monte Carlo) : 195.8279 10 -Pocket volume (convex hull) : 4.0623 11 - Charge Score : 2 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr index 5dd2eea..ea70ea7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket139_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3014 HEADER 6 - Hydrophobicity Score : 18.8333 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 192.1752 +HEADER 9 - Real volume (approximation) : 195.8279 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif index fc9d786..58e3471 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket13_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 13: 6 - Hydrophobicity Score : 36.1000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 130.3672 +9 - Pocket volume (Monte Carlo) : 129.9581 10 -Pocket volume (convex hull) : 5.2242 11 - Charge Score : 0 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr index c67020b..51907b5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket13_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1130 HEADER 6 - Hydrophobicity Score : 36.1000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 130.3672 +HEADER 9 - Real volume (approximation) : 129.9581 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif index bd5a5ad..0d15aba 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket140_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 140: 6 - Hydrophobicity Score : -21.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5714 -9 - Pocket volume (Monte Carlo) : 302.2091 +9 - Pocket volume (Monte Carlo) : 305.9485 10 -Pocket volume (convex hull) : 7.3524 11 - Charge Score : -4 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr index 8f797a6..1d2822e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket140_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4193 HEADER 6 - Hydrophobicity Score : -21.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5714 -HEADER 9 - Real volume (approximation) : 302.2091 +HEADER 9 - Real volume (approximation) : 305.9485 HEADER 10 - Charge Score : -4 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif index 718c9de..03f3a3c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket141_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 141: 6 - Hydrophobicity Score : 28.4286 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 283.2307 +9 - Pocket volume (Monte Carlo) : 277.2568 10 -Pocket volume (convex hull) : 8.1232 11 - Charge Score : 0 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr index 28746ec..19e67ad 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket141_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.7263 HEADER 6 - Hydrophobicity Score : 28.4286 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 283.2307 +HEADER 9 - Real volume (approximation) : 277.2568 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif index f0d02b0..4221ab1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket142_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 142: 6 - Hydrophobicity Score : -10.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.8750 -9 - Pocket volume (Monte Carlo) : 361.5115 +9 - Pocket volume (Monte Carlo) : 362.9332 10 -Pocket volume (convex hull) : 14.5803 11 - Charge Score : 0 12 - Local hydrophobic density Score : 4.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21310 C CG . LYS H . 63 ? 32.093 -20.458 -67.810 0.00 0 H -ATOM 21294 O OD1 . ASN H . 61 ? 30.757 -19.071 -63.904 -2.14 0 H -ATOM 21312 C CE . LYS H . 63 ? 31.616 -22.848 -67.189 0.00 0 H -ATOM 21300 C CB . GLU H . 62 ? 35.029 -16.849 -64.345 0.00 0 H -ATOM 21305 N N . LYS H . 63 ? 32.819 -17.607 -66.570 0.00 0 H -ATOM 19111 N N . ASP G . 1 ? 33.160 -24.445 -60.466 -2.77 0 G -ATOM 19881 C CG . PRO G . 100 ? 30.984 -20.801 -61.017 0.00 0 G -ATOM 21296 N N . GLU H . 62 ? 32.577 -16.600 -63.906 -1.09 0 H -ATOM 19882 C CD . PRO G . 100 ? 31.813 -20.996 -59.780 0.00 0 G -ATOM 21303 O OE1 . GLU H . 62 ? 37.911 -17.118 -63.462 0.00 0 H -ATOM 21301 C CG . GLU H . 62 ? 35.800 -15.982 -63.363 0.00 0 H -ATOM 19867 O O . TYR G . 99 ? 32.822 -20.131 -57.288 0.00 0 G -ATOM 19868 C CB . TYR G . 99 ? 31.282 -17.657 -56.518 0.00 0 G -ATOM 21279 O O . TYR H . 60 ? 31.386 -14.863 -61.004 0.00 0 H -ATOM 19866 C C . TYR G . 99 ? 31.650 -19.868 -57.580 0.00 0 G -ATOM 21332 C CE . LYS H . 65 ? 35.056 -12.403 -62.952 0.00 0 H -ATOM 21333 N NZ . LYS H . 65 ? 36.024 -11.698 -62.072 -0.59 0 H -ATOM 19876 N N . PRO G . 100 ? 31.100 -20.212 -58.755 0.00 0 G +ATOM 21310 C CG . LYS F . 63 ? 32.093 -20.458 -67.810 0.00 0 F +ATOM 21294 O OD1 . ASN F . 61 ? 30.757 -19.071 -63.904 -2.14 0 F +ATOM 21312 C CE . LYS F . 63 ? 31.616 -22.848 -67.189 0.00 0 F +ATOM 21300 C CB . GLU F . 62 ? 35.029 -16.849 -64.345 0.00 0 F +ATOM 21305 N N . LYS F . 63 ? 32.819 -17.607 -66.570 0.00 0 F +ATOM 19111 N N . ASP E . 1 ? 33.160 -24.445 -60.466 -2.77 0 E +ATOM 19881 C CG . PRO E . 100 ? 30.984 -20.801 -61.017 0.00 0 E +ATOM 21296 N N . GLU F . 62 ? 32.577 -16.600 -63.906 -1.09 0 F +ATOM 19882 C CD . PRO E . 100 ? 31.813 -20.996 -59.780 0.00 0 E +ATOM 21303 O OE1 . GLU F . 62 ? 37.911 -17.118 -63.462 0.00 0 F +ATOM 21301 C CG . GLU F . 62 ? 35.800 -15.982 -63.363 0.00 0 F +ATOM 19867 O O . TYR E . 99 ? 32.822 -20.131 -57.288 0.00 0 E +ATOM 19868 C CB . TYR E . 99 ? 31.282 -17.657 -56.518 0.00 0 E +ATOM 21279 O O . TYR F . 60 ? 31.386 -14.863 -61.004 0.00 0 F +ATOM 19866 C C . TYR E . 99 ? 31.650 -19.868 -57.580 0.00 0 E +ATOM 21332 C CE . LYS F . 65 ? 35.056 -12.403 -62.952 0.00 0 F +ATOM 21333 N NZ . LYS F . 65 ? 36.024 -11.698 -62.072 -0.59 0 F +ATOM 19876 N N . PRO E . 100 ? 31.100 -20.212 -58.755 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr index bce185d..d53cdae 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket142_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2229 HEADER 6 - Hydrophobicity Score : -10.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.8750 -HEADER 9 - Real volume (approximation) : 361.5115 +HEADER 9 - Real volume (approximation) : 362.9332 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif index f86ef42..dbd7a96 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket143_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 143: 6 - Hydrophobicity Score : 17.4000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.2000 -9 - Pocket volume (Monte Carlo) : 304.3489 +9 - Pocket volume (Monte Carlo) : 314.3203 10 -Pocket volume (convex hull) : 4.2860 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17483 C CD2 . HIS F . 3 ? -44.249 -46.239 6.799 0.00 0 F -ATOM 17638 O OG1 . THR F . 25 ? -43.236 -43.388 3.715 -2.55 0 F -ATOM 17468 N NE2 . GLN F . 1 ? -39.478 -50.338 1.523 0.00 0 F -ATOM 17480 C CB . HIS F . 3 ? -44.931 -46.246 4.241 0.00 0 F -ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F -ATOM 17465 C CG . GLN F . 1 ? -41.325 -49.434 0.223 0.00 0 F -ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F -ATOM 17481 C CG . HIS F . 3 ? -44.931 -46.716 5.681 0.00 0 F -ATOM 17463 O O . GLN F . 1 ? -43.550 -46.541 0.428 -3.21 0 F -ATOM 17464 C CB . GLN F . 1 ? -41.649 -48.246 -0.663 0.00 0 F -ATOM 17466 C CD . GLN F . 1 ? -39.829 -49.599 0.469 0.00 0 F -ATOM 17641 C CA . GLY F . 26 ? -43.317 -43.208 -1.120 0.00 0 F -ATOM 17637 C CB . THR F . 25 ? -42.836 -42.180 3.046 0.00 0 F -ATOM 17640 N N . GLY F . 26 ? -43.378 -42.288 0.007 0.00 0 F -ATOM 17467 O OE1 . GLN F . 1 ? -38.998 -49.080 -0.285 -0.14 0 F +ATOM 17483 C CD2 . HIS H . 3 ? -44.249 -46.239 6.799 0.00 0 H +ATOM 17638 O OG1 . THR H . 25 ? -43.236 -43.388 3.715 -2.55 0 H +ATOM 17468 N NE2 . GLN H . 1 ? -39.478 -50.338 1.523 0.00 0 H +ATOM 17480 C CB . HIS H . 3 ? -44.931 -46.246 4.241 0.00 0 H +ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H +ATOM 17465 C CG . GLN H . 1 ? -41.325 -49.434 0.223 0.00 0 H +ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H +ATOM 17481 C CG . HIS H . 3 ? -44.931 -46.716 5.681 0.00 0 H +ATOM 17463 O O . GLN H . 1 ? -43.550 -46.541 0.428 -3.21 0 H +ATOM 17464 C CB . GLN H . 1 ? -41.649 -48.246 -0.663 0.00 0 H +ATOM 17466 C CD . GLN H . 1 ? -39.829 -49.599 0.469 0.00 0 H +ATOM 17641 C CA . GLY H . 26 ? -43.317 -43.208 -1.120 0.00 0 H +ATOM 17637 C CB . THR H . 25 ? -42.836 -42.180 3.046 0.00 0 H +ATOM 17640 N N . GLY H . 26 ? -43.378 -42.288 0.007 0.00 0 H +ATOM 17467 O OE1 . GLN H . 1 ? -38.998 -49.080 -0.285 -0.14 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr index 6c0d5bf..fa74de7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket143_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763 HEADER 6 - Hydrophobicity Score : 17.4000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.2000 -HEADER 9 - Real volume (approximation) : 304.3489 +HEADER 9 - Real volume (approximation) : 314.3203 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif index 055d040..182d0c8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket144_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 144: 6 - Hydrophobicity Score : 24.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 144.3932 +9 - Pocket volume (Monte Carlo) : 148.0516 10 -Pocket volume (convex hull) : 1.9472 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20443 O OG . SER G . 173 ? -1.537 -31.215 -69.488 0.00 0 G -ATOM 20442 C CB . SER G . 173 ? -2.526 -32.103 -69.966 0.00 0 G -ATOM 20441 O O . SER G . 173 ? -3.153 -35.188 -68.752 -5.09 0 G -ATOM 19758 C CB . ALA G . 85 ? -1.498 -34.353 -63.522 0.00 0 G -ATOM 20439 C CA . SER G . 173 ? -1.988 -33.533 -70.038 0.00 0 G -ATOM 19757 O O . ALA G . 85 ? 1.156 -32.584 -63.451 -4.69 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 20433 O O . ASP G . 172 ? -0.712 -35.903 -70.883 0.00 0 G -ATOM 20429 N NE2 . GLN G . 171 ? 3.756 -37.081 -68.324 -2.19 0 G -ATOM 19964 C CD1 . LEU G . 111 ? 0.530 -37.895 -65.140 0.00 0 G -ATOM 19778 C CG2 . VAL G . 88 ? 3.232 -34.785 -64.555 0.00 0 G -ATOM 19776 C CB . VAL G . 88 ? 4.118 -33.599 -64.895 0.00 0 G +ATOM 20443 O OG . SER E . 173 ? -1.537 -31.215 -69.488 0.00 0 E +ATOM 20442 C CB . SER E . 173 ? -2.526 -32.103 -69.966 0.00 0 E +ATOM 20441 O O . SER E . 173 ? -3.153 -35.188 -68.752 -5.09 0 E +ATOM 19758 C CB . ALA E . 85 ? -1.498 -34.353 -63.522 0.00 0 E +ATOM 20439 C CA . SER E . 173 ? -1.988 -33.533 -70.038 0.00 0 E +ATOM 19757 O O . ALA E . 85 ? 1.156 -32.584 -63.451 -4.69 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 20433 O O . ASP E . 172 ? -0.712 -35.903 -70.883 0.00 0 E +ATOM 20429 N NE2 . GLN E . 171 ? 3.756 -37.081 -68.324 -2.19 0 E +ATOM 19964 C CD1 . LEU E . 111 ? 0.530 -37.895 -65.140 0.00 0 E +ATOM 19778 C CG2 . VAL E . 88 ? 3.232 -34.785 -64.555 0.00 0 E +ATOM 19776 C CB . VAL E . 88 ? 4.118 -33.599 -64.895 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr index 612f12e..24f249f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket144_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2209 HEADER 6 - Hydrophobicity Score : 24.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 144.3932 +HEADER 9 - Real volume (approximation) : 148.0516 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif index 7dafeb8..3a3df44 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket145_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 145: 6 - Hydrophobicity Score : -9.1000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 422.4890 +9 - Pocket volume (Monte Carlo) : 415.9643 10 -Pocket volume (convex hull) : 42.0018 11 - Charge Score : 3 12 - Local hydrophobic density Score : 5.0000 @@ -39,30 +39,30 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18451 C CG . PRO F . 128 ? -50.187 -65.996 44.327 0.00 0 F -ATOM 19090 C CB . VAL F . 216 ? -46.563 -71.464 47.063 0.00 0 F -ATOM 19092 C CG2 . VAL F . 216 ? -45.656 -70.249 46.913 0.00 0 F -ATOM 16728 O OG . SER E . 127 ? -51.272 -64.834 51.262 0.00 0 E -ATOM 16737 O OE2 . GLU E . 128 ? -48.769 -61.241 46.037 -2.14 0 E -ATOM 19066 C CD . LYS F . 213 ? -46.412 -62.865 43.818 0.00 0 F -ATOM 19068 N NZ . LYS F . 213 ? -45.856 -61.269 45.685 -0.17 0 F -ATOM 16733 C CB . GLU E . 128 ? -50.560 -61.409 48.112 0.00 0 E -ATOM 19103 O O . ARG F . 218 ? -51.945 -72.162 48.648 -5.76 0 F -ATOM 16713 O O . PRO E . 125 ? -56.861 -66.740 47.566 0.00 0 E -ATOM 16718 C CA . SER E . 126 ? -54.621 -65.185 47.181 0.00 0 E -ATOM 18464 O O . ALA F . 130 ? -55.043 -71.900 43.911 -5.36 0 F -ATOM 18449 O O . PRO F . 128 ? -53.069 -66.452 43.062 0.00 0 F -ATOM 18465 C CB . ALA F . 130 ? -51.885 -71.978 43.508 0.00 0 F -ATOM 16706 O O . PRO E . 124 ? -57.617 -67.583 44.810 0.00 0 E -ATOM 16729 N N . GLU E . 128 ? -52.105 -62.674 49.567 -1.09 0 E -ATOM 18461 N N . ALA F . 130 ? -53.348 -70.388 42.378 -2.19 0 F -ATOM 19086 N N . VAL F . 216 ? -46.994 -71.083 44.659 -1.09 0 F -ATOM 19072 O O . LYS F . 214 ? -45.685 -67.994 43.741 -6.17 0 F -ATOM 16723 N N . SER E . 127 ? -53.694 -64.894 49.403 -1.93 0 E -ATOM 16727 C CB . SER E . 127 ? -52.625 -65.056 51.612 0.00 0 E -ATOM 16721 C CB . SER E . 126 ? -53.507 -64.640 46.290 0.00 0 E -ATOM 16708 C CG . PRO E . 124 ? -58.197 -70.602 45.968 0.00 0 E -ATOM 19102 C C . ARG F . 218 ? -52.682 -73.016 48.160 0.00 0 F -ATOM 19089 O O . VAL F . 216 ? -49.214 -72.429 45.506 -1.07 0 F -ATOM 18450 C CB . PRO F . 128 ? -49.992 -66.695 43.032 0.00 0 F +ATOM 18451 C CG . PRO H . 128 ? -50.187 -65.996 44.327 0.00 0 H +ATOM 19090 C CB . VAL H . 216 ? -46.563 -71.464 47.063 0.00 0 H +ATOM 19092 C CG2 . VAL H . 216 ? -45.656 -70.249 46.913 0.00 0 H +ATOM 16728 O OG . SER L . 127 ? -51.272 -64.834 51.262 0.00 0 L +ATOM 16737 O OE2 . GLU L . 128 ? -48.769 -61.241 46.037 -2.14 0 L +ATOM 19066 C CD . LYS H . 213 ? -46.412 -62.865 43.818 0.00 0 H +ATOM 19068 N NZ . LYS H . 213 ? -45.856 -61.269 45.685 -0.17 0 H +ATOM 16733 C CB . GLU L . 128 ? -50.560 -61.409 48.112 0.00 0 L +ATOM 19103 O O . ARG H . 218 ? -51.945 -72.162 48.648 -5.76 0 H +ATOM 16713 O O . PRO L . 125 ? -56.861 -66.740 47.566 0.00 0 L +ATOM 16718 C CA . SER L . 126 ? -54.621 -65.185 47.181 0.00 0 L +ATOM 18464 O O . ALA H . 130 ? -55.043 -71.900 43.911 -5.36 0 H +ATOM 18449 O O . PRO H . 128 ? -53.069 -66.452 43.062 0.00 0 H +ATOM 18465 C CB . ALA H . 130 ? -51.885 -71.978 43.508 0.00 0 H +ATOM 16706 O O . PRO L . 124 ? -57.617 -67.583 44.810 0.00 0 L +ATOM 16729 N N . GLU L . 128 ? -52.105 -62.674 49.567 -1.09 0 L +ATOM 18461 N N . ALA H . 130 ? -53.348 -70.388 42.378 -2.19 0 H +ATOM 19086 N N . VAL H . 216 ? -46.994 -71.083 44.659 -1.09 0 H +ATOM 19072 O O . LYS H . 214 ? -45.685 -67.994 43.741 -6.17 0 H +ATOM 16723 N N . SER L . 127 ? -53.694 -64.894 49.403 -1.93 0 L +ATOM 16727 C CB . SER L . 127 ? -52.625 -65.056 51.612 0.00 0 L +ATOM 16721 C CB . SER L . 126 ? -53.507 -64.640 46.290 0.00 0 L +ATOM 16708 C CG . PRO L . 124 ? -58.197 -70.602 45.968 0.00 0 L +ATOM 19102 C C . ARG H . 218 ? -52.682 -73.016 48.160 0.00 0 H +ATOM 19089 O O . VAL H . 216 ? -49.214 -72.429 45.506 -1.07 0 H +ATOM 18450 C CB . PRO H . 128 ? -49.992 -66.695 43.032 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr index 15a8d61..2d5cc68 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket145_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2156 HEADER 6 - Hydrophobicity Score : -9.1000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 422.4890 +HEADER 9 - Real volume (approximation) : 415.9643 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif index 16d9635..3ec9d3b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket146_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 146: 6 - Hydrophobicity Score : -1.9000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 385.4072 +9 - Pocket volume (Monte Carlo) : 389.3343 10 -Pocket volume (convex hull) : 26.6326 11 - Charge Score : 3 12 - Local hydrophobic density Score : 3.0000 @@ -39,7 +39,7 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19336 N NE2 . HIS G . 31 ? 29.912 -21.214 -44.320 0.00 0 G +ATOM 19336 N NE2 . HIS E . 31 ? 29.912 -21.214 -44.320 0.00 0 E ATOM 5084 C CG . GLU B . 84 ? 30.958 -14.491 -46.015 0.00 0 B ATOM 5080 C CA . GLU B . 84 ? 29.395 -15.811 -47.524 0.00 0 B ATOM 5088 N N . LYS B . 85 ? 28.419 -16.904 -45.594 0.00 0 B @@ -59,6 +59,6 @@ ATOM 5098 C CA . LEU B . 86 ? 28.479 -14.687 -41.853 0.00 0 ATOM 5136 O OD1 . ASP B . 90 ? 32.699 -14.301 -38.071 -4.02 0 B ATOM 5134 C CB . ASP B . 90 ? 31.797 -12.106 -38.268 0.00 0 B ATOM 5133 O O . ASP B . 90 ? 30.930 -9.152 -37.571 0.00 0 B -ATOM 19335 C CE1 . HIS G . 31 ? 29.810 -21.336 -42.990 0.00 0 G +ATOM 19335 C CE1 . HIS E . 31 ? 29.810 -21.336 -42.990 0.00 0 E ATOM 5135 C CG . ASP B . 90 ? 32.945 -13.072 -38.032 0.00 0 B # diff --git a/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr index d6b13b4..92b1d80 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket146_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2296 HEADER 6 - Hydrophobicity Score : -1.9000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 385.4072 +HEADER 9 - Real volume (approximation) : 389.3343 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/3VI4_out/pockets/pocket147_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif index a53af44..50315fe 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket147_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 147: 6 - Hydrophobicity Score : 23.8889 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.4444 -9 - Pocket volume (Monte Carlo) : 147.6116 +9 - Pocket volume (Monte Carlo) : 144.5232 10 -Pocket volume (convex hull) : 2.6036 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22281 O O . PRO H . 194 ? -16.623 -32.934 -97.977 -0.14 0 H -ATOM 22443 C CG1 . VAL H . 216 ? -10.521 -30.483-102.496 0.00 0 H -ATOM 22428 C CE . LYS H . 214 ? -12.476 -25.865 -99.885 0.00 0 H -ATOM 22282 C CB . PRO H . 194 ? -14.231 -34.293 -98.667 0.00 0 H -ATOM 22272 N NE1 . TRP H . 193 ? -11.254 -32.785 -96.083 0.00 0 H -ATOM 22451 C CD . PRO H . 217 ? -10.809 -33.292-100.610 0.00 0 H -ATOM 22433 O O . ILE H . 215 ? -9.522 -30.825 -97.470 -1.07 0 H -ATOM 22427 C CD . LYS H . 214 ? -12.595 -25.898 -98.371 0.00 0 H -ATOM 22305 O OG1 . THR H . 197 ? -16.367 -27.298 -96.176 -0.14 0 H -ATOM 22307 N N . VAL H . 198 ? -12.987 -28.967 -93.540 -1.09 0 H -ATOM 22301 C CA . THR H . 197 ? -15.188 -28.570 -94.478 0.00 0 H -ATOM 22426 C CG . LYS H . 214 ? -11.306 -26.359 -97.705 0.00 0 H -ATOM 22294 O O . GLU H . 196 ? -15.770 -31.199 -95.257 -1.07 0 H -ATOM 22439 C CA . VAL H . 216 ? -9.272 -30.774-100.320 0.00 0 H -ATOM 22444 C CG2 . VAL H . 216 ? -9.508 -28.496-101.375 0.00 0 H +ATOM 22281 O O . PRO F . 194 ? -16.623 -32.934 -97.977 -0.14 0 F +ATOM 22443 C CG1 . VAL F . 216 ? -10.521 -30.483-102.496 0.00 0 F +ATOM 22428 C CE . LYS F . 214 ? -12.476 -25.865 -99.885 0.00 0 F +ATOM 22282 C CB . PRO F . 194 ? -14.231 -34.293 -98.667 0.00 0 F +ATOM 22272 N NE1 . TRP F . 193 ? -11.254 -32.785 -96.083 0.00 0 F +ATOM 22451 C CD . PRO F . 217 ? -10.809 -33.292-100.610 0.00 0 F +ATOM 22433 O O . ILE F . 215 ? -9.522 -30.825 -97.470 -1.07 0 F +ATOM 22427 C CD . LYS F . 214 ? -12.595 -25.898 -98.371 0.00 0 F +ATOM 22305 O OG1 . THR F . 197 ? -16.367 -27.298 -96.176 -0.14 0 F +ATOM 22307 N N . VAL F . 198 ? -12.987 -28.967 -93.540 -1.09 0 F +ATOM 22301 C CA . THR F . 197 ? -15.188 -28.570 -94.478 0.00 0 F +ATOM 22426 C CG . LYS F . 214 ? -11.306 -26.359 -97.705 0.00 0 F +ATOM 22294 O O . GLU F . 196 ? -15.770 -31.199 -95.257 -1.07 0 F +ATOM 22439 C CA . VAL F . 216 ? -9.272 -30.774-100.320 0.00 0 F +ATOM 22444 C CG2 . VAL F . 216 ? -9.508 -28.496-101.375 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr index 26de2fc..213a5f5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket147_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3526 HEADER 6 - Hydrophobicity Score : 23.8889 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.4444 -HEADER 9 - Real volume (approximation) : 147.6116 +HEADER 9 - Real volume (approximation) : 144.5232 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif index 858fd03..dcba8a6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket148_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 148: 6 - Hydrophobicity Score : -7.7692 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.3846 -9 - Pocket volume (Monte Carlo) : 553.0510 +9 - Pocket volume (Monte Carlo) : 557.8340 10 -Pocket volume (convex hull) : 72.2046 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.5714 diff --git a/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr index 3bd824f..8a78cda 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket148_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3409 HEADER 6 - Hydrophobicity Score : -7.7692 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.3846 -HEADER 9 - Real volume (approximation) : 553.0510 +HEADER 9 - Real volume (approximation) : 557.8340 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.5714 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif index 17a2173..3761539 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket149_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 149: 6 - Hydrophobicity Score : 12.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.1250 -9 - Pocket volume (Monte Carlo) : 339.6976 +9 - Pocket volume (Monte Carlo) : 344.2270 10 -Pocket volume (convex hull) : 23.8014 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr index 9d8d794..3b8f132 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket149_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4493 HEADER 6 - Hydrophobicity Score : 12.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 339.6976 +HEADER 9 - Real volume (approximation) : 344.2270 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif index 4c6d116..5453428 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket14_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 14: 6 - Hydrophobicity Score : 17.0833 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.9167 -9 - Pocket volume (Monte Carlo) : 321.5207 +9 - Pocket volume (Monte Carlo) : 313.6556 10 -Pocket volume (convex hull) : 23.0011 11 - Charge Score : -1 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr index d1c81f5..fe354d8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket14_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1924 HEADER 6 - Hydrophobicity Score : 17.0833 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.9167 -HEADER 9 - Real volume (approximation) : 321.5207 +HEADER 9 - Real volume (approximation) : 313.6556 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif index 6f15d10..4ac0974 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket150_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 150: 6 - Hydrophobicity Score : 34.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 200.1461 +9 - Pocket volume (Monte Carlo) : 203.5002 10 -Pocket volume (convex hull) : 3.7163 11 - Charge Score : 2 12 - Local hydrophobic density Score : 2.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21734 O O . ALA H . 119 ? 15.546 -11.927 -88.852 -3.62 0 H -ATOM 20892 C CB . LEU H . 11 ? 13.920 -10.346 -82.428 0.00 0 H -ATOM 20891 O O . LEU H . 11 ? 16.072 -8.341 -82.218 0.00 0 H -ATOM 20911 C CE . LYS H . 13 ? 18.575 -7.834 -88.208 0.00 0 H -ATOM 21722 O O . SER H . 117 ? 18.677 -12.253 -86.591 -3.21 0 H -ATOM 21963 C CE1 . PHE H . 151 ? 13.608 -13.352 -86.297 0.00 0 H -ATOM 21745 N N . THR H . 121 ? 12.044 -10.466 -90.515 -1.09 0 H -ATOM 21750 O OG1 . THR H . 121 ? 10.027 -9.231 -88.828 -2.95 0 H -ATOM 20912 N NZ . LYS H . 13 ? 18.160 -8.246 -89.576 -1.01 0 H -ATOM 20894 C CD1 . LEU H . 11 ? 11.394 -10.381 -82.846 0.00 0 H -ATOM 20890 C C . LEU H . 11 ? 16.221 -9.504 -81.844 0.00 0 H -ATOM 20898 C C . MET H . 12 ? 19.532 -10.053 -83.181 0.00 0 H -ATOM 20909 C CG . LYS H . 13 ? 20.182 -8.264 -86.353 0.00 0 H -ATOM 21737 C CA . LYS H . 120 ? 14.417 -10.623 -91.055 0.00 0 H -ATOM 20899 O O . MET H . 12 ? 19.323 -11.199 -83.560 -1.07 0 H +ATOM 21734 O O . ALA F . 119 ? 15.546 -11.927 -88.852 -3.62 0 F +ATOM 20892 C CB . LEU F . 11 ? 13.920 -10.346 -82.428 0.00 0 F +ATOM 20891 O O . LEU F . 11 ? 16.072 -8.341 -82.218 0.00 0 F +ATOM 20911 C CE . LYS F . 13 ? 18.575 -7.834 -88.208 0.00 0 F +ATOM 21722 O O . SER F . 117 ? 18.677 -12.253 -86.591 -3.21 0 F +ATOM 21963 C CE1 . PHE F . 151 ? 13.608 -13.352 -86.297 0.00 0 F +ATOM 21745 N N . THR F . 121 ? 12.044 -10.466 -90.515 -1.09 0 F +ATOM 21750 O OG1 . THR F . 121 ? 10.027 -9.231 -88.828 -2.95 0 F +ATOM 20912 N NZ . LYS F . 13 ? 18.160 -8.246 -89.576 -1.01 0 F +ATOM 20894 C CD1 . LEU F . 11 ? 11.394 -10.381 -82.846 0.00 0 F +ATOM 20890 C C . LEU F . 11 ? 16.221 -9.504 -81.844 0.00 0 F +ATOM 20898 C C . MET F . 12 ? 19.532 -10.053 -83.181 0.00 0 F +ATOM 20909 C CG . LYS F . 13 ? 20.182 -8.264 -86.353 0.00 0 F +ATOM 21737 C CA . LYS F . 120 ? 14.417 -10.623 -91.055 0.00 0 F +ATOM 20899 O O . MET F . 12 ? 19.323 -11.199 -83.560 -1.07 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr index 0662c3c..ffa6360 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket150_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1769 HEADER 6 - Hydrophobicity Score : 34.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 200.1461 +HEADER 9 - Real volume (approximation) : 203.5002 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/3VI4_out/pockets/pocket151_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif index 6cf968b..40749da 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket151_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 151: 6 - Hydrophobicity Score : -10.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 135.8489 +9 - Pocket volume (Monte Carlo) : 138.9021 10 -Pocket volume (convex hull) : 1.1284 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20224 N N . LYS G . 147 ? 7.746 -42.654 -74.301 -2.19 0 G -ATOM 20215 C CZ . TYR G . 145 ? 5.393 -44.537 -69.875 0.00 0 G -ATOM 20221 C CB . PRO G . 146 ? 8.132 -45.651 -73.611 0.00 0 G -ATOM 20216 O OH . TYR G . 145 ? 6.167 -44.581 -68.742 -2.14 0 G -ATOM 20213 C CE1 . TYR G . 145 ? 5.002 -43.327 -70.421 0.00 0 G -ATOM 19196 C CG . PRO G . 12 ? 9.637 -43.643 -66.998 0.00 0 G -ATOM 19957 O OE2 . GLU G . 110 ? 9.873 -38.546 -69.776 -2.14 0 G -ATOM 19954 C CG . GLU G . 110 ? 8.174 -38.592 -68.119 0.00 0 G -ATOM 20485 O OH . TYR G . 178 ? 6.540 -38.678 -71.187 0.00 0 G -ATOM 19195 C CB . PRO G . 12 ? 8.228 -43.456 -66.524 0.00 0 G -ATOM 20229 C CG . LYS G . 147 ? 9.899 -40.509 -73.290 0.00 0 G -ATOM 20240 O OD2 . ASP G . 148 ? 12.221 -45.165 -74.170 -0.54 0 G -ATOM 19182 O OG . SER G . 10 ? 13.000 -40.024 -68.424 -4.69 0 G +ATOM 20224 N N . LYS E . 147 ? 7.746 -42.654 -74.301 -2.19 0 E +ATOM 20215 C CZ . TYR E . 145 ? 5.393 -44.537 -69.875 0.00 0 E +ATOM 20221 C CB . PRO E . 146 ? 8.132 -45.651 -73.611 0.00 0 E +ATOM 20216 O OH . TYR E . 145 ? 6.167 -44.581 -68.742 -2.14 0 E +ATOM 20213 C CE1 . TYR E . 145 ? 5.002 -43.327 -70.421 0.00 0 E +ATOM 19196 C CG . PRO E . 12 ? 9.637 -43.643 -66.998 0.00 0 E +ATOM 19957 O OE2 . GLU E . 110 ? 9.873 -38.546 -69.776 -2.14 0 E +ATOM 19954 C CG . GLU E . 110 ? 8.174 -38.592 -68.119 0.00 0 E +ATOM 20485 O OH . TYR E . 178 ? 6.540 -38.678 -71.187 0.00 0 E +ATOM 19195 C CB . PRO E . 12 ? 8.228 -43.456 -66.524 0.00 0 E +ATOM 20229 C CG . LYS E . 147 ? 9.899 -40.509 -73.290 0.00 0 E +ATOM 20240 O OD2 . ASP E . 148 ? 12.221 -45.165 -74.170 -0.54 0 E +ATOM 19182 O OG . SER E . 10 ? 13.000 -40.024 -68.424 -4.69 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr index 3a7d5a4..68b2755 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket151_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1985 HEADER 6 - Hydrophobicity Score : -10.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 135.8489 +HEADER 9 - Real volume (approximation) : 138.9021 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif index b551f27..a6f2746 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket152_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 152: 6 - Hydrophobicity Score : -11.8333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 171.5612 +9 - Pocket volume (Monte Carlo) : 175.6812 10 -Pocket volume (convex hull) : 1.3344 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr index a45d866..6d859c9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket152_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5687 HEADER 6 - Hydrophobicity Score : -11.8333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 171.5612 +HEADER 9 - Real volume (approximation) : 175.6812 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif index 1ed7a54..982535a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket153_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 153: 6 - Hydrophobicity Score : 12.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.1250 -9 - Pocket volume (Monte Carlo) : 329.8186 +9 - Pocket volume (Monte Carlo) : 328.8080 10 -Pocket volume (convex hull) : 26.4253 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr index e406aee..e216612 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket153_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3447 HEADER 6 - Hydrophobicity Score : 12.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.1250 -HEADER 9 - Real volume (approximation) : 329.8186 +HEADER 9 - Real volume (approximation) : 328.8080 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif index b39811d..ce1363a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket154_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 154: 6 - Hydrophobicity Score : 12.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 313.9532 +9 - Pocket volume (Monte Carlo) : 310.0075 10 -Pocket volume (convex hull) : 10.5809 11 - Charge Score : 3 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr index bd0a875..ef4b973 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket154_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2990 HEADER 6 - Hydrophobicity Score : 12.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 313.9532 +HEADER 9 - Real volume (approximation) : 310.0075 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif index bfa12e9..fde803a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket155_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 155: 6 - Hydrophobicity Score : 9.1250 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 331.1833 +9 - Pocket volume (Monte Carlo) : 333.7076 10 -Pocket volume (convex hull) : 20.0828 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,24 +39,24 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19451 N NE . ARG G . 44 ? 3.810 -27.028 -60.830 0.00 0 G -ATOM 19763 C CB . ALA G . 86 ? -0.030 -30.605 -59.870 0.00 0 G -ATOM 19454 N NH2 . ARG G . 44 ? 3.745 -27.176 -58.529 0.00 0 G -ATOM 19452 C CZ . ARG G . 44 ? 3.951 -26.463 -59.629 0.00 0 G -ATOM 19449 C CG . ARG G . 44 ? 4.725 -27.214 -63.128 0.00 0 G -ATOM 19757 O O . ALA G . 85 ? 1.156 -32.584 -63.451 -4.69 0 G -ATOM 19461 C CD . PRO G . 45 ? 5.664 -28.310 -67.355 0.00 0 G -ATOM 19775 O O . VAL G . 88 ? 5.445 -30.943 -64.068 -2.14 0 G -ATOM 19474 N NE2 . GLN G . 47 ? 2.133 -22.240 -64.871 -1.26 0 G -ATOM 19458 O O . PRO G . 45 ? 4.834 -24.906 -68.543 -1.21 0 G -ATOM 19472 C CD . GLN G . 47 ? 3.433 -22.494 -64.721 0.00 0 G -ATOM 19448 C CB . ARG G . 44 ? 5.243 -26.402 -64.310 0.00 0 G -ATOM 19762 O O . ALA G . 86 ? 2.899 -30.175 -60.955 -1.07 0 G -ATOM 19760 C CA . ALA G . 86 ? 0.717 -31.165 -61.068 0.00 0 G -ATOM 19450 C CD . ARG G . 44 ? 4.013 -26.338 -62.105 0.00 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 20443 O OG . SER G . 173 ? -1.537 -31.215 -69.488 0.00 0 G -ATOM 19460 C CG . PRO G . 45 ? 5.955 -28.829 -68.735 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 19776 C CB . VAL G . 88 ? 4.118 -33.599 -64.895 0.00 0 G +ATOM 19451 N NE . ARG E . 44 ? 3.810 -27.028 -60.830 0.00 0 E +ATOM 19763 C CB . ALA E . 86 ? -0.030 -30.605 -59.870 0.00 0 E +ATOM 19454 N NH2 . ARG E . 44 ? 3.745 -27.176 -58.529 0.00 0 E +ATOM 19452 C CZ . ARG E . 44 ? 3.951 -26.463 -59.629 0.00 0 E +ATOM 19449 C CG . ARG E . 44 ? 4.725 -27.214 -63.128 0.00 0 E +ATOM 19757 O O . ALA E . 85 ? 1.156 -32.584 -63.451 -4.69 0 E +ATOM 19461 C CD . PRO E . 45 ? 5.664 -28.310 -67.355 0.00 0 E +ATOM 19775 O O . VAL E . 88 ? 5.445 -30.943 -64.068 -2.14 0 E +ATOM 19474 N NE2 . GLN E . 47 ? 2.133 -22.240 -64.871 -1.26 0 E +ATOM 19458 O O . PRO E . 45 ? 4.834 -24.906 -68.543 -1.21 0 E +ATOM 19472 C CD . GLN E . 47 ? 3.433 -22.494 -64.721 0.00 0 E +ATOM 19448 C CB . ARG E . 44 ? 5.243 -26.402 -64.310 0.00 0 E +ATOM 19762 O O . ALA E . 86 ? 2.899 -30.175 -60.955 -1.07 0 E +ATOM 19760 C CA . ALA E . 86 ? 0.717 -31.165 -61.068 0.00 0 E +ATOM 19450 C CD . ARG E . 44 ? 4.013 -26.338 -62.105 0.00 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 20443 O OG . SER E . 173 ? -1.537 -31.215 -69.488 0.00 0 E +ATOM 19460 C CG . PRO E . 45 ? 5.955 -28.829 -68.735 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 19776 C CB . VAL E . 88 ? 4.118 -33.599 -64.895 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr index c09d43a..2cdfe7a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket155_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2246 HEADER 6 - Hydrophobicity Score : 9.1250 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 331.1833 +HEADER 9 - Real volume (approximation) : 333.7076 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif index d339280..7cf45a6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket156_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 156: 6 - Hydrophobicity Score : 29.5000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 5.5000 -9 - Pocket volume (Monte Carlo) : 280.5995 +9 - Pocket volume (Monte Carlo) : 275.1379 10 -Pocket volume (convex hull) : 7.7967 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,20 +39,20 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17048 N NE1 . TRP E . 168 ? -67.235 -64.913 26.488 -2.61 0 E -ATOM 16875 O O . LYS E . 147 ? -68.286 -69.566 22.807 -6.43 0 E -ATOM 16887 O OD1 . ASP E . 148 ? -72.665 -67.423 21.024 -0.95 0 E -ATOM 16877 C CG . LYS E . 147 ? -67.712 -67.473 19.412 0.00 0 E -ATOM 17046 C CD1 . TRP E . 168 ? -66.089 -65.141 25.768 0.00 0 E -ATOM 16879 C CE . LYS E . 147 ? -67.534 -65.257 18.287 0.00 0 E -ATOM 16882 C CA . ASP E . 148 ? -71.086 -69.425 22.575 0.00 0 E -ATOM 16874 C C . LYS E . 147 ? -68.817 -69.707 21.704 0.00 0 E -ATOM 17047 C CD2 . TRP E . 168 ? -66.156 -62.928 26.275 0.00 0 E -ATOM 17049 C CE2 . TRP E . 168 ? -67.339 -63.612 26.825 0.00 0 E -ATOM 17045 C CG . TRP E . 168 ? -65.362 -63.965 25.599 0.00 0 E -ATOM 16878 C CD . LYS E . 147 ? -68.262 -66.585 18.306 0.00 0 E -ATOM 16880 N NZ . LYS E . 147 ? -68.067 -64.395 17.199 -2.77 0 E -ATOM 16892 O O . ILE E . 149 ? -71.977 -68.072 26.900 -2.69 0 E -ATOM 17051 C CZ2 . TRP E . 168 ? -68.315 -62.934 27.537 0.00 0 E -ATOM 16889 N N . ILE E . 149 ? -70.978 -69.488 24.960 -2.19 0 E +ATOM 17048 N NE1 . TRP L . 168 ? -67.235 -64.913 26.488 -2.61 0 L +ATOM 16875 O O . LYS L . 147 ? -68.286 -69.566 22.807 -6.43 0 L +ATOM 16887 O OD1 . ASP L . 148 ? -72.665 -67.423 21.024 -0.95 0 L +ATOM 16877 C CG . LYS L . 147 ? -67.712 -67.473 19.412 0.00 0 L +ATOM 17046 C CD1 . TRP L . 168 ? -66.089 -65.141 25.768 0.00 0 L +ATOM 16879 C CE . LYS L . 147 ? -67.534 -65.257 18.287 0.00 0 L +ATOM 16882 C CA . ASP L . 148 ? -71.086 -69.425 22.575 0.00 0 L +ATOM 16874 C C . LYS L . 147 ? -68.817 -69.707 21.704 0.00 0 L +ATOM 17047 C CD2 . TRP L . 168 ? -66.156 -62.928 26.275 0.00 0 L +ATOM 17049 C CE2 . TRP L . 168 ? -67.339 -63.612 26.825 0.00 0 L +ATOM 17045 C CG . TRP L . 168 ? -65.362 -63.965 25.599 0.00 0 L +ATOM 16878 C CD . LYS L . 147 ? -68.262 -66.585 18.306 0.00 0 L +ATOM 16880 N NZ . LYS L . 147 ? -68.067 -64.395 17.199 -2.77 0 L +ATOM 16892 O O . ILE L . 149 ? -71.977 -68.072 26.900 -2.69 0 L +ATOM 17051 C CZ2 . TRP L . 168 ? -68.315 -62.934 27.537 0.00 0 L +ATOM 16889 N N . ILE L . 149 ? -70.978 -69.488 24.960 -2.19 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr index 7580a6e..50105a0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket156_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1612 HEADER 6 - Hydrophobicity Score : 29.5000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 5.5000 -HEADER 9 - Real volume (approximation) : 280.5995 +HEADER 9 - Real volume (approximation) : 275.1379 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif index bf3be90..78ba6a2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket157_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 157: 6 - Hydrophobicity Score : 3.3750 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.8750 -9 - Pocket volume (Monte Carlo) : 353.3287 +9 - Pocket volume (Monte Carlo) : 343.7242 10 -Pocket volume (convex hull) : 29.2082 11 - Charge Score : -2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr index 6bb9a1b..f92a082 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket157_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4589 HEADER 6 - Hydrophobicity Score : 3.3750 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.8750 -HEADER 9 - Real volume (approximation) : 353.3287 +HEADER 9 - Real volume (approximation) : 343.7242 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif index a3c3702..ada5be6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket158_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 158: 6 - Hydrophobicity Score : 21.4286 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 2.8571 -9 - Pocket volume (Monte Carlo) : 193.9242 +9 - Pocket volume (Monte Carlo) : 194.5403 10 -Pocket volume (convex hull) : 2.9132 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18173 C CA . ALA F . 92 ? -61.181 -45.720 19.816 0.00 0 F -ATOM 18172 N N . ALA F . 92 ? -61.100 -44.943 21.049 -0.42 0 F -ATOM 17785 C CG . PRO F . 41 ? -63.202 -50.995 21.588 0.00 0 F -ATOM 18174 C C . ALA F . 92 ? -59.804 -45.800 19.218 0.00 0 F -ATOM 18170 C CB . SER F . 91 ? -61.984 -44.313 24.306 0.00 0 F -ATOM 18168 C C . SER F . 91 ? -62.150 -44.698 21.834 0.00 0 F -ATOM 18169 O O . SER F . 91 ? -63.257 -45.245 21.700 -4.69 0 F -ATOM 17786 C CD . PRO F . 41 ? -63.422 -49.900 20.577 0.00 0 F -ATOM 18177 N N . VAL F . 93 ? -59.637 -46.647 18.211 0.00 0 F -ATOM 18344 C CB . SER F . 113 ? -55.467 -46.758 20.784 0.00 0 F -ATOM 18175 O O . ALA F . 92 ? -58.898 -45.120 19.669 0.00 0 F -ATOM 18349 O O . VAL F . 114 ? -58.972 -43.670 22.774 -3.21 0 F -ATOM 18183 C CG2 . VAL F . 93 ? -57.345 -48.594 18.205 0.00 0 F -ATOM 18359 C CG2 . THR F . 115 ? -58.212 -45.491 27.026 0.00 0 F -ATOM 18358 O OG1 . THR F . 115 ? -56.453 -45.463 25.348 -3.35 0 F +ATOM 18173 C CA . ALA H . 92 ? -61.181 -45.720 19.816 0.00 0 H +ATOM 18172 N N . ALA H . 92 ? -61.100 -44.943 21.049 -0.42 0 H +ATOM 17785 C CG . PRO H . 41 ? -63.202 -50.995 21.588 0.00 0 H +ATOM 18174 C C . ALA H . 92 ? -59.804 -45.800 19.218 0.00 0 H +ATOM 18170 C CB . SER H . 91 ? -61.984 -44.313 24.306 0.00 0 H +ATOM 18168 C C . SER H . 91 ? -62.150 -44.698 21.834 0.00 0 H +ATOM 18169 O O . SER H . 91 ? -63.257 -45.245 21.700 -4.69 0 H +ATOM 17786 C CD . PRO H . 41 ? -63.422 -49.900 20.577 0.00 0 H +ATOM 18177 N N . VAL H . 93 ? -59.637 -46.647 18.211 0.00 0 H +ATOM 18344 C CB . SER H . 113 ? -55.467 -46.758 20.784 0.00 0 H +ATOM 18175 O O . ALA H . 92 ? -58.898 -45.120 19.669 0.00 0 H +ATOM 18349 O O . VAL H . 114 ? -58.972 -43.670 22.774 -3.21 0 H +ATOM 18183 C CG2 . VAL H . 93 ? -57.345 -48.594 18.205 0.00 0 H +ATOM 18359 C CG2 . THR H . 115 ? -58.212 -45.491 27.026 0.00 0 H +ATOM 18358 O OG1 . THR H . 115 ? -56.453 -45.463 25.348 -3.35 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr index aaf40b2..05d0d93 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket158_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0846 HEADER 6 - Hydrophobicity Score : 21.4286 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 2.8571 -HEADER 9 - Real volume (approximation) : 193.9242 +HEADER 9 - Real volume (approximation) : 194.5403 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif index 0c756f4..64952e0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket159_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 159: 6 - Hydrophobicity Score : 6.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.7500 -9 - Pocket volume (Monte Carlo) : 201.7964 +9 - Pocket volume (Monte Carlo) : 194.7394 10 -Pocket volume (convex hull) : 2.5222 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr index 7d2102d..74462f4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket159_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3627 HEADER 6 - Hydrophobicity Score : 6.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.7500 -HEADER 9 - Real volume (approximation) : 201.7964 +HEADER 9 - Real volume (approximation) : 194.7394 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif index 486f58b..53df4c6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket15_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 15: 6 - Hydrophobicity Score : 2.0417 7 - Polarity Score : 17 8 - Amino Acid based volume Score : 3.9583 -9 - Pocket volume (Monte Carlo) : 747.6908 +9 - Pocket volume (Monte Carlo) : 734.9002 10 -Pocket volume (convex hull) : 269.6406 11 - Charge Score : 1 12 - Local hydrophobic density Score : 19.5238 diff --git a/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr index 0df694b..79d359f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket15_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1559 HEADER 6 - Hydrophobicity Score : 2.0417 HEADER 7 - Polarity Score : 17 HEADER 8 - Volume Score : 3.9583 -HEADER 9 - Real volume (approximation) : 747.6908 +HEADER 9 - Real volume (approximation) : 734.9002 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 19.5238 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif index 795e1c4..9e9d9a7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket160_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 160: 6 - Hydrophobicity Score : 5.6154 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.9231 -9 - Pocket volume (Monte Carlo) : 337.3659 +9 - Pocket volume (Monte Carlo) : 336.5860 10 -Pocket volume (convex hull) : 28.8167 11 - Charge Score : 0 12 - Local hydrophobic density Score : 17.4000 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21120 N NE2 . GLN H . 39 ? 14.253 -23.538 -68.357 -2.19 0 H -ATOM 19442 O OE1 . GLN G . 43 ? 12.942 -24.866 -66.248 -3.21 0 G -ATOM 19441 C CD . GLN G . 43 ? 11.840 -24.310 -66.163 0.00 0 G -ATOM 19790 C CD1 . ILE G . 90 ? 12.804 -29.380 -68.047 0.00 0 G -ATOM 19456 C CA . PRO G . 45 ? 6.614 -26.521 -68.708 0.00 0 G -ATOM 19462 N N . GLY G . 46 ? 6.671 -24.329 -69.757 -1.51 0 G -ATOM 19443 N NE2 . GLN G . 43 ? 11.584 -23.132 -66.721 -1.51 0 G -ATOM 19447 O O . ARG G . 44 ? 7.411 -25.241 -66.389 0.00 0 G -ATOM 19460 C CG . PRO G . 45 ? 5.955 -28.829 -68.735 0.00 0 G -ATOM 19438 O O . GLN G . 43 ? 9.214 -27.869 -64.953 0.00 0 G -ATOM 19459 C CB . PRO G . 45 ? 6.014 -27.617 -69.600 0.00 0 G -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 20420 O OD2 . ASP G . 170 ? 7.829 -31.334 -73.354 -1.88 0 G -ATOM 19788 C CG1 . ILE G . 90 ? 12.165 -30.250 -66.979 0.00 0 G -ATOM 19440 C CG . GLN G . 43 ? 10.703 -24.946 -65.407 0.00 0 G -ATOM 19939 C CE . LYS G . 108 ? 10.531 -33.223 -70.414 0.00 0 G -ATOM 20417 C CB . ASP G . 170 ? 5.502 -31.855 -73.370 0.00 0 G -ATOM 19940 N NZ . LYS G . 108 ? 10.159 -33.737 -71.763 -2.19 0 G -ATOM 19777 C CG1 . VAL G . 88 ? 4.877 -33.879 -66.183 0.00 0 G -ATOM 20424 O O . GLN G . 171 ? 2.249 -33.913 -71.879 -4.02 0 G -ATOM 19780 C CA . GLY G . 89 ? 8.150 -31.262 -64.779 0.00 0 G -ATOM 19937 C CG . LYS G . 108 ? 11.259 -34.219 -68.235 0.00 0 G -ATOM 19944 O O . LEU G . 109 ? 7.482 -35.407 -65.122 0.00 0 G -ATOM 20421 N N . GLN G . 171 ? 4.698 -34.815 -73.000 -1.09 0 G -ATOM 20425 C CB . GLN G . 171 ? 4.072 -36.320 -71.167 0.00 0 G -ATOM 19956 O OE1 . GLU G . 110 ? 8.297 -37.020 -69.935 -3.21 0 G -ATOM 20418 C CG . ASP G . 170 ? 6.663 -30.884 -73.430 0.00 0 G +ATOM 21120 N NE2 . GLN F . 39 ? 14.253 -23.538 -68.357 -2.19 0 F +ATOM 19442 O OE1 . GLN E . 43 ? 12.942 -24.866 -66.248 -3.21 0 E +ATOM 19441 C CD . GLN E . 43 ? 11.840 -24.310 -66.163 0.00 0 E +ATOM 19790 C CD1 . ILE E . 90 ? 12.804 -29.380 -68.047 0.00 0 E +ATOM 19456 C CA . PRO E . 45 ? 6.614 -26.521 -68.708 0.00 0 E +ATOM 19462 N N . GLY E . 46 ? 6.671 -24.329 -69.757 -1.51 0 E +ATOM 19443 N NE2 . GLN E . 43 ? 11.584 -23.132 -66.721 -1.51 0 E +ATOM 19447 O O . ARG E . 44 ? 7.411 -25.241 -66.389 0.00 0 E +ATOM 19460 C CG . PRO E . 45 ? 5.955 -28.829 -68.735 0.00 0 E +ATOM 19438 O O . GLN E . 43 ? 9.214 -27.869 -64.953 0.00 0 E +ATOM 19459 C CB . PRO E . 45 ? 6.014 -27.617 -69.600 0.00 0 E +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 20420 O OD2 . ASP E . 170 ? 7.829 -31.334 -73.354 -1.88 0 E +ATOM 19788 C CG1 . ILE E . 90 ? 12.165 -30.250 -66.979 0.00 0 E +ATOM 19440 C CG . GLN E . 43 ? 10.703 -24.946 -65.407 0.00 0 E +ATOM 19939 C CE . LYS E . 108 ? 10.531 -33.223 -70.414 0.00 0 E +ATOM 20417 C CB . ASP E . 170 ? 5.502 -31.855 -73.370 0.00 0 E +ATOM 19940 N NZ . LYS E . 108 ? 10.159 -33.737 -71.763 -2.19 0 E +ATOM 19777 C CG1 . VAL E . 88 ? 4.877 -33.879 -66.183 0.00 0 E +ATOM 20424 O O . GLN E . 171 ? 2.249 -33.913 -71.879 -4.02 0 E +ATOM 19780 C CA . GLY E . 89 ? 8.150 -31.262 -64.779 0.00 0 E +ATOM 19937 C CG . LYS E . 108 ? 11.259 -34.219 -68.235 0.00 0 E +ATOM 19944 O O . LEU E . 109 ? 7.482 -35.407 -65.122 0.00 0 E +ATOM 20421 N N . GLN E . 171 ? 4.698 -34.815 -73.000 -1.09 0 E +ATOM 20425 C CB . GLN E . 171 ? 4.072 -36.320 -71.167 0.00 0 E +ATOM 19956 O OE1 . GLU E . 110 ? 8.297 -37.020 -69.935 -3.21 0 E +ATOM 20418 C CG . ASP E . 170 ? 6.663 -30.884 -73.430 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr index 6f68969..542e96e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket160_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2021 HEADER 6 - Hydrophobicity Score : 5.6154 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.9231 -HEADER 9 - Real volume (approximation) : 337.3659 +HEADER 9 - Real volume (approximation) : 336.5860 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 17.4000 HEADER 12 - Number of apolar alpha sphere : 20 diff --git a/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif index f712c4f..fa96fd8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket161_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 161: 6 - Hydrophobicity Score : -7.0000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.7000 -9 - Pocket volume (Monte Carlo) : 366.9008 +9 - Pocket volume (Monte Carlo) : 369.3575 10 -Pocket volume (convex hull) : 14.8010 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 @@ -41,7 +41,7 @@ _atom_site.pdbx_formal_charge _atom_site.auth_asym_id ATOM 13947 O OE1 . GLU D . 210 ? -67.443 -62.357 -19.174 0.00 0 D ATOM 13508 N NH1 . ARG D . 154 ? -63.467 -55.055 -14.355 0.00 0 D -ATOM 16206 O OG . SER E . 57 ? -66.118 -56.443 -11.218 -1.21 0 E +ATOM 16206 O OG . SER L . 57 ? -66.118 -56.443 -11.218 -1.21 0 L ATOM 13946 C CD . GLU D . 210 ? -66.549 -63.135 -18.759 0.00 0 D ATOM 13945 C CG . GLU D . 210 ? -65.104 -62.839 -19.137 0.00 0 D ATOM 13472 S SD . MET D . 150 ? -62.236 -55.771 -18.323 0.00 0 D @@ -50,8 +50,8 @@ ATOM 13936 N N . GLY D . 209 ? -63.271 -58.029 -20.932 -1.09 0 ATOM 13940 N N . GLU D . 210 ? -63.265 -60.817 -20.840 0.00 0 D ATOM 13470 C CB . MET D . 150 ? -59.850 -56.114 -17.173 0.00 0 D ATOM 13447 C CB . THR D . 147 ? -59.560 -61.230 -16.975 0.00 0 D -ATOM 16204 O O . SER E . 57 ? -64.152 -57.912 -9.143 -1.88 0 E -ATOM 16213 O OD1 . ASN E . 58 ? -63.074 -54.772 -11.992 -2.14 0 E +ATOM 16204 O O . SER L . 57 ? -64.152 -57.912 -9.143 -1.88 0 L +ATOM 16213 O OD1 . ASN L . 58 ? -63.074 -54.772 -11.992 -2.14 0 L ATOM 13922 O O . ASN D . 207 ? -65.115 -54.784 -20.216 0.00 0 D ATOM 13932 C CG . LYS D . 208 ? -67.846 -57.387 -21.861 0.00 0 D ATOM 13928 C CA . LYS D . 208 ? -65.322 -57.101 -21.796 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr index a928cff..62bb0a6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket161_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1911 HEADER 6 - Hydrophobicity Score : -7.0000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.7000 -HEADER 9 - Real volume (approximation) : 366.9008 +HEADER 9 - Real volume (approximation) : 369.3575 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/3VI4_out/pockets/pocket162_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif index 5893aae..7d30ae5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket162_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 162: 6 - Hydrophobicity Score : 20.3750 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 278.7949 +9 - Pocket volume (Monte Carlo) : 286.3097 10 -Pocket volume (convex hull) : 19.5223 11 - Charge Score : 2 12 - Local hydrophobic density Score : 2.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17484 C CE1 . HIS F . 3 ? -45.464 -47.952 7.419 0.00 0 F -ATOM 18320 N N . GLN F . 110 ? -51.237 -47.605 10.551 -1.09 0 F -ATOM 17489 O O . LEU F . 4 ? -48.685 -45.370 8.179 -1.07 0 F -ATOM 18305 O O . TRP F . 108 ? -51.813 -48.351 6.758 0.00 0 F -ATOM 16127 C CB . SER E . 48 ? -54.829 -51.062 9.750 0.00 0 E -ATOM 18321 C CA . GLN F . 110 ? -51.324 -48.709 11.507 0.00 0 F -ATOM 16123 N N . SER E . 48 ? -54.741 -53.249 10.830 -1.09 0 E -ATOM 16128 O OG . SER E . 48 ? -54.323 -51.304 8.455 -6.43 0 E -ATOM 16126 O O . SER E . 48 ? -55.800 -53.884 8.467 -1.07 0 E -ATOM 16146 N NH2 . ARG E . 50 ? -51.528 -57.025 6.735 0.00 0 E -ATOM 18324 C CB . GLN F . 110 ? -49.961 -49.016 12.141 0.00 0 F -ATOM 18323 O O . GLN F . 110 ? -52.946 -49.387 13.152 -6.17 0 F -ATOM 16113 O O . GLY E . 46 ? -53.167 -55.227 14.702 0.00 0 E -ATOM 16115 C CA . GLN E . 47 ? -54.249 -55.243 12.124 0.00 0 E -ATOM 16119 C CG . GLN E . 47 ? -52.788 -57.142 11.244 0.00 0 E -ATOM 16118 C CB . GLN E . 47 ? -53.985 -56.244 11.002 0.00 0 E -ATOM 16122 N NE2 . GLN E . 47 ? -51.467 -58.882 10.216 0.00 0 E -ATOM 16120 C CD . GLN E . 47 ? -52.504 -58.068 10.079 0.00 0 E +ATOM 17484 C CE1 . HIS H . 3 ? -45.464 -47.952 7.419 0.00 0 H +ATOM 18320 N N . GLN H . 110 ? -51.237 -47.605 10.551 -1.09 0 H +ATOM 17489 O O . LEU H . 4 ? -48.685 -45.370 8.179 -1.07 0 H +ATOM 18305 O O . TRP H . 108 ? -51.813 -48.351 6.758 0.00 0 H +ATOM 16127 C CB . SER L . 48 ? -54.829 -51.062 9.750 0.00 0 L +ATOM 18321 C CA . GLN H . 110 ? -51.324 -48.709 11.507 0.00 0 H +ATOM 16123 N N . SER L . 48 ? -54.741 -53.249 10.830 -1.09 0 L +ATOM 16128 O OG . SER L . 48 ? -54.323 -51.304 8.455 -6.43 0 L +ATOM 16126 O O . SER L . 48 ? -55.800 -53.884 8.467 -1.07 0 L +ATOM 16146 N NH2 . ARG L . 50 ? -51.528 -57.025 6.735 0.00 0 L +ATOM 18324 C CB . GLN H . 110 ? -49.961 -49.016 12.141 0.00 0 H +ATOM 18323 O O . GLN H . 110 ? -52.946 -49.387 13.152 -6.17 0 H +ATOM 16113 O O . GLY L . 46 ? -53.167 -55.227 14.702 0.00 0 L +ATOM 16115 C CA . GLN L . 47 ? -54.249 -55.243 12.124 0.00 0 L +ATOM 16119 C CG . GLN L . 47 ? -52.788 -57.142 11.244 0.00 0 L +ATOM 16118 C CB . GLN L . 47 ? -53.985 -56.244 11.002 0.00 0 L +ATOM 16122 N NE2 . GLN L . 47 ? -51.467 -58.882 10.216 0.00 0 L +ATOM 16120 C CD . GLN L . 47 ? -52.504 -58.068 10.079 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr index 16ca674..434d25e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket162_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1098 HEADER 6 - Hydrophobicity Score : 20.3750 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 278.7949 +HEADER 9 - Real volume (approximation) : 286.3097 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/3VI4_out/pockets/pocket163_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif index 52530b3..e53b727 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket163_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 163: 6 - Hydrophobicity Score : 18.6667 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2222 -9 - Pocket volume (Monte Carlo) : 415.4492 +9 - Pocket volume (Monte Carlo) : 416.8517 10 -Pocket volume (convex hull) : 38.6282 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20299 O O . ILE G . 155 ? 14.744 -45.280-101.512 -1.07 0 G -ATOM 20613 N ND1 . HIS G . 194 ? 15.071 -41.224-105.814 -1.51 0 G -ATOM 20615 C CE1 . HIS G . 194 ? 16.265 -40.617-105.705 0.00 0 G -ATOM 20341 N NH2 . ARG G . 160 ? 20.057 -44.411-101.704 -1.26 0 G -ATOM 20302 C CG2 . ILE G . 155 ? 13.503 -42.038-102.487 0.00 0 G -ATOM 20355 C CB . ASN G . 162 ? 19.950 -35.866 -96.368 0.00 0 G -ATOM 20525 C CD1 . LEU G . 184 ? 14.229 -36.610 -96.397 0.00 0 G -ATOM 20335 C CB . ARG G . 160 ? 17.436 -41.141 -97.333 0.00 0 G -ATOM 20351 N N . ASN G . 162 ? 18.869 -37.395 -94.756 0.00 0 G -ATOM 20338 N NE . ARG G . 160 ? 18.980 -43.021-100.226 -4.37 0 G -ATOM 20339 C CZ . ARG G . 160 ? 20.097 -43.574-100.679 0.00 0 G -ATOM 20303 C CD1 . ILE G . 155 ? 14.313 -39.934-100.367 0.00 0 G -ATOM 20300 C CB . ILE G . 155 ? 13.918 -42.362-101.050 0.00 0 G -ATOM 20573 O OE1 . GLU G . 190 ? 17.478 -36.630-104.922 -0.14 0 G -ATOM 20308 C CB . ASP G . 156 ? 13.542 -45.777-104.650 0.00 0 G -ATOM 20321 O OG . SER G . 158 ? 18.160 -47.515-101.536 -1.07 0 G -ATOM 20307 O O . ASP G . 156 ? 14.560 -47.983-103.300 -1.07 0 G -ATOM 20337 C CD . ARG G . 160 ? 18.930 -42.084 -99.109 0.00 0 G -ATOM 20336 C CG . ARG G . 160 ? 17.500 -41.750 -98.722 0.00 0 G -ATOM 20358 N ND2 . ASN G . 162 ? 21.904 -36.522 -97.669 0.00 0 G -ATOM 20616 N NE2 . HIS G . 194 ? 16.054 -39.335-105.354 -2.19 0 G -ATOM 20541 C CD2 . LEU G . 186 ? 15.476 -34.913 -99.861 0.00 0 G -ATOM 20540 C CD1 . LEU G . 186 ? 13.668 -35.920-101.278 0.00 0 G -ATOM 20311 O OD2 . ASP G . 156 ? 13.277 -43.977-106.198 -4.02 0 G +ATOM 20299 O O . ILE E . 155 ? 14.744 -45.280-101.512 -1.07 0 E +ATOM 20613 N ND1 . HIS E . 194 ? 15.071 -41.224-105.814 -1.51 0 E +ATOM 20615 C CE1 . HIS E . 194 ? 16.265 -40.617-105.705 0.00 0 E +ATOM 20341 N NH2 . ARG E . 160 ? 20.057 -44.411-101.704 -1.26 0 E +ATOM 20302 C CG2 . ILE E . 155 ? 13.503 -42.038-102.487 0.00 0 E +ATOM 20355 C CB . ASN E . 162 ? 19.950 -35.866 -96.368 0.00 0 E +ATOM 20525 C CD1 . LEU E . 184 ? 14.229 -36.610 -96.397 0.00 0 E +ATOM 20335 C CB . ARG E . 160 ? 17.436 -41.141 -97.333 0.00 0 E +ATOM 20351 N N . ASN E . 162 ? 18.869 -37.395 -94.756 0.00 0 E +ATOM 20338 N NE . ARG E . 160 ? 18.980 -43.021-100.226 -4.37 0 E +ATOM 20339 C CZ . ARG E . 160 ? 20.097 -43.574-100.679 0.00 0 E +ATOM 20303 C CD1 . ILE E . 155 ? 14.313 -39.934-100.367 0.00 0 E +ATOM 20300 C CB . ILE E . 155 ? 13.918 -42.362-101.050 0.00 0 E +ATOM 20573 O OE1 . GLU E . 190 ? 17.478 -36.630-104.922 -0.14 0 E +ATOM 20308 C CB . ASP E . 156 ? 13.542 -45.777-104.650 0.00 0 E +ATOM 20321 O OG . SER E . 158 ? 18.160 -47.515-101.536 -1.07 0 E +ATOM 20307 O O . ASP E . 156 ? 14.560 -47.983-103.300 -1.07 0 E +ATOM 20337 C CD . ARG E . 160 ? 18.930 -42.084 -99.109 0.00 0 E +ATOM 20336 C CG . ARG E . 160 ? 17.500 -41.750 -98.722 0.00 0 E +ATOM 20358 N ND2 . ASN E . 162 ? 21.904 -36.522 -97.669 0.00 0 E +ATOM 20616 N NE2 . HIS E . 194 ? 16.054 -39.335-105.354 -2.19 0 E +ATOM 20541 C CD2 . LEU E . 186 ? 15.476 -34.913 -99.861 0.00 0 E +ATOM 20540 C CD1 . LEU E . 186 ? 13.668 -35.920-101.278 0.00 0 E +ATOM 20311 O OD2 . ASP E . 156 ? 13.277 -43.977-106.198 -4.02 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr index 29ceb3f..4db91c6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket163_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1200 HEADER 6 - Hydrophobicity Score : 18.6667 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2222 -HEADER 9 - Real volume (approximation) : 415.4492 +HEADER 9 - Real volume (approximation) : 416.8517 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif index adbb9b3..1179e24 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket164_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 164: 6 - Hydrophobicity Score : 7.5000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 234.8232 +9 - Pocket volume (Monte Carlo) : 237.9796 10 -Pocket volume (convex hull) : 4.1946 11 - Charge Score : -2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr index 0ce0112..86bc933 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket164_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3190 HEADER 6 - Hydrophobicity Score : 7.5000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 234.8232 +HEADER 9 - Real volume (approximation) : 237.9796 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif index 86be2cf..a459311 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket165_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 165: 6 - Hydrophobicity Score : -7.8000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6000 -9 - Pocket volume (Monte Carlo) : 186.8195 +9 - Pocket volume (Monte Carlo) : 184.8497 10 -Pocket volume (convex hull) : 1.4443 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19472 C CD . GLN G . 47 ? 3.433 -22.494 -64.721 0.00 0 G -ATOM 19471 C CG . GLN G . 47 ? 4.317 -22.188 -65.917 0.00 0 G -ATOM 19498 N NH2 . ARG G . 50 ? 3.112 -20.248 -60.543 0.00 0 G -ATOM 19480 O OG . SER G . 48 ? 8.542 -18.584 -63.227 -3.35 0 G -ATOM 19475 N N . SER G . 48 ? 8.315 -20.518 -65.154 0.00 0 G -ATOM 19467 C CA . GLN G . 47 ? 6.731 -21.617 -66.607 0.00 0 G -ATOM 19470 C CB . GLN G . 47 ? 5.805 -22.343 -65.622 0.00 0 G -ATOM 19473 O OE1 . GLN G . 47 ? 3.907 -22.945 -63.672 0.00 0 G -ATOM 19474 N NE2 . GLN G . 47 ? 2.133 -22.240 -64.871 -1.26 0 G -ATOM 21676 C CB . GLN H . 110 ? 7.136 -13.947 -66.354 0.00 0 H -ATOM 19465 O O . GLY G . 46 ? 5.172 -21.179 -68.924 -5.09 0 G -ATOM 21675 O O . GLN H . 110 ? 8.943 -16.109 -67.598 -2.28 0 H -ATOM 21673 C CA . GLN H . 110 ? 8.387 -14.630 -65.779 0.00 0 H +ATOM 19472 C CD . GLN E . 47 ? 3.433 -22.494 -64.721 0.00 0 E +ATOM 19471 C CG . GLN E . 47 ? 4.317 -22.188 -65.917 0.00 0 E +ATOM 19498 N NH2 . ARG E . 50 ? 3.112 -20.248 -60.543 0.00 0 E +ATOM 19480 O OG . SER E . 48 ? 8.542 -18.584 -63.227 -3.35 0 E +ATOM 19475 N N . SER E . 48 ? 8.315 -20.518 -65.154 0.00 0 E +ATOM 19467 C CA . GLN E . 47 ? 6.731 -21.617 -66.607 0.00 0 E +ATOM 19470 C CB . GLN E . 47 ? 5.805 -22.343 -65.622 0.00 0 E +ATOM 19473 O OE1 . GLN E . 47 ? 3.907 -22.945 -63.672 0.00 0 E +ATOM 19474 N NE2 . GLN E . 47 ? 2.133 -22.240 -64.871 -1.26 0 E +ATOM 21676 C CB . GLN F . 110 ? 7.136 -13.947 -66.354 0.00 0 F +ATOM 19465 O O . GLY E . 46 ? 5.172 -21.179 -68.924 -5.09 0 E +ATOM 21675 O O . GLN F . 110 ? 8.943 -16.109 -67.598 -2.28 0 F +ATOM 21673 C CA . GLN F . 110 ? 8.387 -14.630 -65.779 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr index b838ed9..496e723 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket165_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1794 HEADER 6 - Hydrophobicity Score : -7.8000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6000 -HEADER 9 - Real volume (approximation) : 186.8195 +HEADER 9 - Real volume (approximation) : 184.8497 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/3VI4_out/pockets/pocket166_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif index 65d114d..e1afc6d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket166_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 166: 6 - Hydrophobicity Score : -7.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 5.1250 -9 - Pocket volume (Monte Carlo) : 270.2642 +9 - Pocket volume (Monte Carlo) : 271.7973 10 -Pocket volume (convex hull) : 18.8504 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17961 N NZ . LYS F . 63 ? -72.846 -40.630 16.637 0.00 0 F -ATOM 17956 O O . LYS F . 63 ? -70.683 -35.313 15.021 -4.43 0 F -ATOM 17960 C CE . LYS F . 63 ? -71.805 -40.526 15.578 0.00 0 F -ATOM 17958 C CG . LYS F . 63 ? -72.052 -38.264 14.436 0.00 0 F -ATOM 17993 C CE . LYS F . 67 ? -66.294 -35.362 19.884 0.00 0 F -ATOM 18164 O OD1 . ASP F . 90 ? -65.220 -38.611 20.123 -1.07 0 F -ATOM 18141 O OG1 . THR F . 87 ? -67.232 -38.081 24.551 -0.40 0 F -ATOM 18165 O OD2 . ASP F . 90 ? -65.032 -37.432 21.970 0.00 0 F -ATOM 18156 O OE1 . GLU F . 89 ? -69.861 -43.792 22.254 -2.55 0 F -ATOM 17779 N NH2 . ARG F . 40 ? -69.877 -45.036 18.475 -0.59 0 F -ATOM 17778 N NH1 . ARG F . 40 ? -67.829 -44.059 18.241 -4.37 0 F -ATOM 18157 O OE2 . GLU F . 89 ? -71.797 -43.218 23.106 0.00 0 F -ATOM 17759 N NZ . LYS F . 38 ? -66.030 -41.736 18.185 -3.28 0 F -ATOM 18155 C CD . GLU F . 89 ? -70.566 -43.041 22.974 0.00 0 F -ATOM 18154 C CG . GLU F . 89 ? -69.924 -41.878 23.730 0.00 0 F -ATOM 18153 C CB . GLU F . 89 ? -68.697 -41.290 23.037 0.00 0 F -ATOM 18152 O O . GLU F . 89 ? -66.482 -42.158 21.186 0.00 0 F -ATOM 17991 C CG . LYS F . 67 ? -65.384 -34.984 17.572 0.00 0 F -ATOM 17969 C CD2 . PHE F . 64 ? -66.602 -37.692 14.908 0.00 0 F -ATOM 17971 C CE2 . PHE F . 64 ? -66.747 -38.964 15.445 0.00 0 F -ATOM 17972 C CZ . PHE F . 64 ? -67.621 -39.866 14.853 0.00 0 F +ATOM 17961 N NZ . LYS H . 63 ? -72.846 -40.630 16.637 0.00 0 H +ATOM 17956 O O . LYS H . 63 ? -70.683 -35.313 15.021 -4.43 0 H +ATOM 17960 C CE . LYS H . 63 ? -71.805 -40.526 15.578 0.00 0 H +ATOM 17958 C CG . LYS H . 63 ? -72.052 -38.264 14.436 0.00 0 H +ATOM 17993 C CE . LYS H . 67 ? -66.294 -35.362 19.884 0.00 0 H +ATOM 18164 O OD1 . ASP H . 90 ? -65.220 -38.611 20.123 -1.07 0 H +ATOM 18141 O OG1 . THR H . 87 ? -67.232 -38.081 24.551 -0.40 0 H +ATOM 18165 O OD2 . ASP H . 90 ? -65.032 -37.432 21.970 0.00 0 H +ATOM 18156 O OE1 . GLU H . 89 ? -69.861 -43.792 22.254 -2.55 0 H +ATOM 17779 N NH2 . ARG H . 40 ? -69.877 -45.036 18.475 -0.59 0 H +ATOM 17778 N NH1 . ARG H . 40 ? -67.829 -44.059 18.241 -4.37 0 H +ATOM 18157 O OE2 . GLU H . 89 ? -71.797 -43.218 23.106 0.00 0 H +ATOM 17759 N NZ . LYS H . 38 ? -66.030 -41.736 18.185 -3.28 0 H +ATOM 18155 C CD . GLU H . 89 ? -70.566 -43.041 22.974 0.00 0 H +ATOM 18154 C CG . GLU H . 89 ? -69.924 -41.878 23.730 0.00 0 H +ATOM 18153 C CB . GLU H . 89 ? -68.697 -41.290 23.037 0.00 0 H +ATOM 18152 O O . GLU H . 89 ? -66.482 -42.158 21.186 0.00 0 H +ATOM 17991 C CG . LYS H . 67 ? -65.384 -34.984 17.572 0.00 0 H +ATOM 17969 C CD2 . PHE H . 64 ? -66.602 -37.692 14.908 0.00 0 H +ATOM 17971 C CE2 . PHE H . 64 ? -66.747 -38.964 15.445 0.00 0 H +ATOM 17972 C CZ . PHE H . 64 ? -67.621 -39.866 14.853 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr index 5c74eb6..82bf493 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket166_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1828 HEADER 6 - Hydrophobicity Score : -7.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 5.1250 -HEADER 9 - Real volume (approximation) : 270.2642 +HEADER 9 - Real volume (approximation) : 271.7973 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif index ee51274..7a14cc0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket167_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 167: 6 - Hydrophobicity Score : 19.1000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 409.6563 +9 - Pocket volume (Monte Carlo) : 410.9816 10 -Pocket volume (convex hull) : 32.4515 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr index 3e2264a..d91f59c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket167_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2226 HEADER 6 - Hydrophobicity Score : 19.1000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 409.6563 +HEADER 9 - Real volume (approximation) : 410.9816 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/3VI4_out/pockets/pocket168_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif index 01f435f..8dace33 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket168_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 168: 6 - Hydrophobicity Score : 11.8750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3750 -9 - Pocket volume (Monte Carlo) : 254.0579 +9 - Pocket volume (Monte Carlo) : 250.4484 10 -Pocket volume (convex hull) : 13.1309 11 - Charge Score : 0 12 - Local hydrophobic density Score : 10.0000 @@ -39,26 +39,26 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22335 N N . VAL H . 202 ? -3.996 -20.146 -89.597 0.00 0 H -ATOM 22400 O O . VAL H . 211 ? -4.619 -19.160 -92.455 -1.07 0 H -ATOM 22410 O OD1 . ASP H . 212 ? -7.770 -17.765 -93.120 -3.62 0 H -ATOM 22338 O O . VAL H . 202 ? -2.585 -17.545 -90.015 0.00 0 H -ATOM 22397 N N . VAL H . 211 ? -3.904 -16.415 -92.770 0.00 0 H -ATOM 22393 C CG . LYS H . 210 ? -5.846 -13.145 -90.071 0.00 0 H -ATOM 22389 C CA . LYS H . 210 ? -4.121 -14.277 -91.633 0.00 0 H -ATOM 22392 C CB . LYS H . 210 ? -5.421 -13.480 -91.493 0.00 0 H -ATOM 22042 O O . SER H . 161 ? -11.205 -20.394 -83.964 -2.69 0 H -ATOM 22332 C CG . ASN H . 201 ? -8.638 -21.196 -88.639 0.00 0 H -ATOM 22333 O OD1 . ASN H . 201 ? -9.292 -21.712 -87.729 -2.14 0 H -ATOM 22040 C CA . SER H . 161 ? -12.303 -20.889 -86.057 0.00 0 H -ATOM 22331 C CB . ASN H . 201 ? -7.267 -20.602 -88.370 0.00 0 H -ATOM 22015 O OG1 . THR H . 158 ? -6.476 -21.027 -84.687 -2.28 0 H -ATOM 22346 C CB . ALA H . 203 ? -2.788 -16.094 -86.399 0.00 0 H -ATOM 22330 O O . ASN H . 201 ? -4.474 -21.147 -87.636 0.00 0 H -ATOM 22329 C C . ASN H . 201 ? -4.802 -20.810 -88.776 0.00 0 H -ATOM 22395 C CE . LYS H . 210 ? -7.757 -12.266 -88.660 0.00 0 H -ATOM 22394 C CD . LYS H . 210 ? -7.323 -12.762 -90.032 0.00 0 H -ATOM 22337 C C . VAL H . 202 ? -2.421 -18.318 -89.068 0.00 0 H -ATOM 22334 N ND2 . ASN H . 201 ? -9.080 -21.130 -89.891 0.00 0 H -ATOM 22411 O OD2 . ASP H . 212 ? -9.041 -19.262 -92.135 -4.02 0 H +ATOM 22335 N N . VAL F . 202 ? -3.996 -20.146 -89.597 0.00 0 F +ATOM 22400 O O . VAL F . 211 ? -4.619 -19.160 -92.455 -1.07 0 F +ATOM 22410 O OD1 . ASP F . 212 ? -7.770 -17.765 -93.120 -3.62 0 F +ATOM 22338 O O . VAL F . 202 ? -2.585 -17.545 -90.015 0.00 0 F +ATOM 22397 N N . VAL F . 211 ? -3.904 -16.415 -92.770 0.00 0 F +ATOM 22393 C CG . LYS F . 210 ? -5.846 -13.145 -90.071 0.00 0 F +ATOM 22389 C CA . LYS F . 210 ? -4.121 -14.277 -91.633 0.00 0 F +ATOM 22392 C CB . LYS F . 210 ? -5.421 -13.480 -91.493 0.00 0 F +ATOM 22042 O O . SER F . 161 ? -11.205 -20.394 -83.964 -2.69 0 F +ATOM 22332 C CG . ASN F . 201 ? -8.638 -21.196 -88.639 0.00 0 F +ATOM 22333 O OD1 . ASN F . 201 ? -9.292 -21.712 -87.729 -2.14 0 F +ATOM 22040 C CA . SER F . 161 ? -12.303 -20.889 -86.057 0.00 0 F +ATOM 22331 C CB . ASN F . 201 ? -7.267 -20.602 -88.370 0.00 0 F +ATOM 22015 O OG1 . THR F . 158 ? -6.476 -21.027 -84.687 -2.28 0 F +ATOM 22346 C CB . ALA F . 203 ? -2.788 -16.094 -86.399 0.00 0 F +ATOM 22330 O O . ASN F . 201 ? -4.474 -21.147 -87.636 0.00 0 F +ATOM 22329 C C . ASN F . 201 ? -4.802 -20.810 -88.776 0.00 0 F +ATOM 22395 C CE . LYS F . 210 ? -7.757 -12.266 -88.660 0.00 0 F +ATOM 22394 C CD . LYS F . 210 ? -7.323 -12.762 -90.032 0.00 0 F +ATOM 22337 C C . VAL F . 202 ? -2.421 -18.318 -89.068 0.00 0 F +ATOM 22334 N ND2 . ASN F . 201 ? -9.080 -21.130 -89.891 0.00 0 F +ATOM 22411 O OD2 . ASP F . 212 ? -9.041 -19.262 -92.135 -4.02 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr index ab1842e..8921b1a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket168_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3473 HEADER 6 - Hydrophobicity Score : 11.8750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3750 -HEADER 9 - Real volume (approximation) : 254.0579 +HEADER 9 - Real volume (approximation) : 250.4484 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/3VI4_out/pockets/pocket169_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif index 668f7e6..c6d767c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket169_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 169: 6 - Hydrophobicity Score : 26.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 165.4597 +9 - Pocket volume (Monte Carlo) : 167.5188 10 -Pocket volume (convex hull) : 2.8260 11 - Charge Score : -1 12 - Local hydrophobic density Score : 6.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18961 C CG2 . VAL F . 198 ? -44.753 -74.394 37.400 0.00 0 F -ATOM 18946 O OE1 . GLU F . 196 ? -39.770 -78.723 35.338 0.00 0 F -ATOM 18884 C CG1 . VAL F . 188 ? -46.773 -76.056 33.248 0.00 0 F -ATOM 18686 N ND2 . ASN F . 160 ? -42.043 -72.242 34.247 -1.26 0 F -ATOM 18943 C CB . GLU F . 196 ? -40.085 -77.831 37.927 0.00 0 F -ATOM 18908 O O . THR F . 192 ? -43.070 -79.191 38.163 0.00 0 F -ATOM 18710 C CD2 . LEU F . 164 ? -44.635 -72.950 32.279 0.00 0 F -ATOM 18709 C CD1 . LEU F . 164 ? -44.863 -74.542 30.366 0.00 0 F -ATOM 18909 C CB . THR F . 192 ? -44.082 -80.073 35.368 0.00 0 F -ATOM 18911 C CG2 . THR F . 192 ? -43.492 -80.850 34.196 0.00 0 F -ATOM 18951 O O . THR F . 197 ? -40.961 -73.010 37.460 -2.28 0 F -ATOM 18707 C CB . LEU F . 164 ? -43.141 -72.662 30.344 0.00 0 F -ATOM 18700 O O . SER F . 163 ? -40.151 -73.304 29.004 0.00 0 F +ATOM 18961 C CG2 . VAL H . 198 ? -44.753 -74.394 37.400 0.00 0 H +ATOM 18946 O OE1 . GLU H . 196 ? -39.770 -78.723 35.338 0.00 0 H +ATOM 18884 C CG1 . VAL H . 188 ? -46.773 -76.056 33.248 0.00 0 H +ATOM 18686 N ND2 . ASN H . 160 ? -42.043 -72.242 34.247 -1.26 0 H +ATOM 18943 C CB . GLU H . 196 ? -40.085 -77.831 37.927 0.00 0 H +ATOM 18908 O O . THR H . 192 ? -43.070 -79.191 38.163 0.00 0 H +ATOM 18710 C CD2 . LEU H . 164 ? -44.635 -72.950 32.279 0.00 0 H +ATOM 18709 C CD1 . LEU H . 164 ? -44.863 -74.542 30.366 0.00 0 H +ATOM 18909 C CB . THR H . 192 ? -44.082 -80.073 35.368 0.00 0 H +ATOM 18911 C CG2 . THR H . 192 ? -43.492 -80.850 34.196 0.00 0 H +ATOM 18951 O O . THR H . 197 ? -40.961 -73.010 37.460 -2.28 0 H +ATOM 18707 C CB . LEU H . 164 ? -43.141 -72.662 30.344 0.00 0 H +ATOM 18700 O O . SER H . 163 ? -40.151 -73.304 29.004 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr index 9434b4f..942d4e7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket169_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3277 HEADER 6 - Hydrophobicity Score : 26.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 165.4597 +HEADER 9 - Real volume (approximation) : 167.5188 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif index b340c98..865160c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket16_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 16: 6 - Hydrophobicity Score : 2.8750 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.1250 -9 - Pocket volume (Monte Carlo) : 338.4122 +9 - Pocket volume (Monte Carlo) : 335.9960 10 -Pocket volume (convex hull) : 15.3305 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr index 15390e7..639911d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket16_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5884 HEADER 6 - Hydrophobicity Score : 2.8750 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.1250 -HEADER 9 - Real volume (approximation) : 338.4122 +HEADER 9 - Real volume (approximation) : 335.9960 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/3VI4_out/pockets/pocket170_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif index 681ebbc..410b233 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket170_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 170: 6 - Hydrophobicity Score : -9.7143 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 3.1429 -9 - Pocket volume (Monte Carlo) : 91.3261 +9 - Pocket volume (Monte Carlo) : 93.7885 10 -Pocket volume (convex hull) : 0.8108 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr index 482994e..f4907a6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket170_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3971 HEADER 6 - Hydrophobicity Score : -9.7143 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 3.1429 -HEADER 9 - Real volume (approximation) : 91.3261 +HEADER 9 - Real volume (approximation) : 93.7885 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/3VI4_out/pockets/pocket171_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif index 3e83b7f..a0ff9e7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket171_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 171: 6 - Hydrophobicity Score : 29.9286 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 387.8863 +9 - Pocket volume (Monte Carlo) : 385.7953 10 -Pocket volume (convex hull) : 43.9309 11 - Charge Score : -1 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr index 516520d..78b35b3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket171_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1091 HEADER 6 - Hydrophobicity Score : 29.9286 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 387.8863 +HEADER 9 - Real volume (approximation) : 385.7953 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif index 41eeaaa..a3cee4e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket172_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 172: 6 - Hydrophobicity Score : 8.2500 7 - Polarity Score : 22 8 - Amino Acid based volume Score : 4.3611 -9 - Pocket volume (Monte Carlo) : 1467.6044 +9 - Pocket volume (Monte Carlo) : 1440.6611 10 -Pocket volume (convex hull) : 1063.1000 11 - Charge Score : 0 12 - Local hydrophobic density Score : 29.5918 diff --git a/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr index 55c8e8a..bc4942b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket172_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1405 HEADER 6 - Hydrophobicity Score : 8.2500 HEADER 7 - Polarity Score : 22 HEADER 8 - Volume Score : 4.3611 -HEADER 9 - Real volume (approximation) : 1467.6044 +HEADER 9 - Real volume (approximation) : 1440.6611 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 29.5918 HEADER 12 - Number of apolar alpha sphere : 49 diff --git a/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif index 78a1298..2db4d68 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket173_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 173: 6 - Hydrophobicity Score : -6.1667 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 438.5576 +9 - Pocket volume (Monte Carlo) : 439.4691 10 -Pocket volume (convex hull) : 55.9893 11 - Charge Score : 1 12 - Local hydrophobic density Score : 8.2000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr index d24f37d..0a5290a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket173_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1832 HEADER 6 - Hydrophobicity Score : -6.1667 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 438.5576 +HEADER 9 - Real volume (approximation) : 439.4691 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 8.2000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif index 861b4c8..34d618e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket174_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 174: 6 - Hydrophobicity Score : 3.6250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6250 -9 - Pocket volume (Monte Carlo) : 148.1508 +9 - Pocket volume (Monte Carlo) : 151.4245 10 -Pocket volume (convex hull) : 2.0004 11 - Charge Score : 0 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr index 06b9d69..4c296a8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket174_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1371 HEADER 6 - Hydrophobicity Score : 3.6250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6250 -HEADER 9 - Real volume (approximation) : 148.1508 +HEADER 9 - Real volume (approximation) : 151.4245 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif index 6cb47d8..421e5e9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket175_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 175: 6 - Hydrophobicity Score : 3.2222 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 293.6732 +9 - Pocket volume (Monte Carlo) : 301.3863 10 -Pocket volume (convex hull) : 25.9673 11 - Charge Score : -1 12 - Local hydrophobic density Score : 19.9048 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17072 O O . GLN E . 171 ? -58.017 -67.401 17.354 -1.21 0 E -ATOM 16425 C CG1 . VAL E . 88 ? -60.055 -65.642 11.750 0.00 0 E -ATOM 17090 C CB . SER E . 173 ? -54.331 -68.982 14.419 0.00 0 E -ATOM 17087 C CA . SER E . 173 ? -55.240 -70.030 15.059 0.00 0 E -ATOM 16426 C CG2 . VAL E . 88 ? -59.398 -67.430 10.149 0.00 0 E -ATOM 16612 C CD1 . LEU E . 111 ? -58.938 -71.813 10.998 0.00 0 E -ATOM 17074 C CG . GLN E . 171 ? -60.801 -69.711 16.116 0.00 0 E -ATOM 17073 C CB . GLN E . 171 ? -60.912 -68.264 16.584 0.00 0 E -ATOM 17081 O O . ASP E . 172 ? -57.288 -71.119 16.574 -1.07 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16109 C CD . PRO E . 45 ? -57.864 -61.270 12.930 0.00 0 E -ATOM 17091 O OG . SER E . 173 ? -53.254 -68.667 15.283 -0.14 0 E -ATOM 16107 C CB . PRO E . 45 ? -57.199 -60.859 15.171 0.00 0 E -ATOM 16424 C CB . VAL E . 88 ? -59.372 -65.934 10.424 0.00 0 E -ATOM 17077 N NE2 . GLN E . 171 ? -62.311 -69.252 14.269 0.00 0 E -ATOM 16611 C CG . LEU E . 111 ? -60.299 -71.185 10.709 0.00 0 E -ATOM 17065 C CB . ASP E . 170 ? -59.365 -63.866 18.744 0.00 0 E -ATOM 17068 O OD2 . ASP E . 170 ? -58.305 -61.756 18.974 -1.88 0 E -ATOM 16405 O O . ALA E . 85 ? -56.342 -67.233 9.047 0.00 0 E -ATOM 16406 C CB . ALA E . 85 ? -55.239 -70.179 9.031 0.00 0 E -ATOM 16423 O O . VAL E . 88 ? -58.990 -63.007 9.249 -1.07 0 E -ATOM 16098 C CD . ARG E . 44 ? -55.019 -61.210 8.142 0.00 0 E -ATOM 16096 C CB . ARG E . 44 ? -56.101 -59.955 10.049 0.00 0 E +ATOM 17072 O O . GLN L . 171 ? -58.017 -67.401 17.354 -1.21 0 L +ATOM 16425 C CG1 . VAL L . 88 ? -60.055 -65.642 11.750 0.00 0 L +ATOM 17090 C CB . SER L . 173 ? -54.331 -68.982 14.419 0.00 0 L +ATOM 17087 C CA . SER L . 173 ? -55.240 -70.030 15.059 0.00 0 L +ATOM 16426 C CG2 . VAL L . 88 ? -59.398 -67.430 10.149 0.00 0 L +ATOM 16612 C CD1 . LEU L . 111 ? -58.938 -71.813 10.998 0.00 0 L +ATOM 17074 C CG . GLN L . 171 ? -60.801 -69.711 16.116 0.00 0 L +ATOM 17073 C CB . GLN L . 171 ? -60.912 -68.264 16.584 0.00 0 L +ATOM 17081 O O . ASP L . 172 ? -57.288 -71.119 16.574 -1.07 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16109 C CD . PRO L . 45 ? -57.864 -61.270 12.930 0.00 0 L +ATOM 17091 O OG . SER L . 173 ? -53.254 -68.667 15.283 -0.14 0 L +ATOM 16107 C CB . PRO L . 45 ? -57.199 -60.859 15.171 0.00 0 L +ATOM 16424 C CB . VAL L . 88 ? -59.372 -65.934 10.424 0.00 0 L +ATOM 17077 N NE2 . GLN L . 171 ? -62.311 -69.252 14.269 0.00 0 L +ATOM 16611 C CG . LEU L . 111 ? -60.299 -71.185 10.709 0.00 0 L +ATOM 17065 C CB . ASP L . 170 ? -59.365 -63.866 18.744 0.00 0 L +ATOM 17068 O OD2 . ASP L . 170 ? -58.305 -61.756 18.974 -1.88 0 L +ATOM 16405 O O . ALA L . 85 ? -56.342 -67.233 9.047 0.00 0 L +ATOM 16406 C CB . ALA L . 85 ? -55.239 -70.179 9.031 0.00 0 L +ATOM 16423 O O . VAL L . 88 ? -58.990 -63.007 9.249 -1.07 0 L +ATOM 16098 C CD . ARG L . 44 ? -55.019 -61.210 8.142 0.00 0 L +ATOM 16096 C CB . ARG L . 44 ? -56.101 -59.955 10.049 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr index 86cb1a8..e47b2ad 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket175_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1370 HEADER 6 - Hydrophobicity Score : 3.2222 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 293.6732 +HEADER 9 - Real volume (approximation) : 301.3863 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 19.9048 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif index 4e61914..5d93792 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket176_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 176: 6 - Hydrophobicity Score : 11.3333 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 193.8252 +9 - Pocket volume (Monte Carlo) : 193.3103 10 -Pocket volume (convex hull) : 6.3957 11 - Charge Score : 0 12 - Local hydrophobic density Score : 5.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22162 O OD1 . ASP H . 178 ? 17.930 -16.606 -92.419 -6.17 0 H -ATOM 21743 C CE . LYS H . 120 ? 14.653 -11.095 -96.004 0.00 0 H -ATOM 22171 C CD2 . LEU H . 179 ? 13.054 -16.888 -92.515 0.00 0 H -ATOM 21741 C CG . LYS H . 120 ? 14.875 -10.631 -93.580 0.00 0 H -ATOM 21736 N N . LYS H . 120 ? 15.462 -11.641 -91.084 0.00 0 H -ATOM 22170 C CD1 . LEU H . 179 ? 13.232 -18.665 -94.268 0.00 0 H -ATOM 22163 O OD2 . ASP H . 178 ? 16.936 -18.491 -92.960 0.00 0 H -ATOM 21732 C CA . ALA H . 119 ? 16.887 -13.366 -90.197 0.00 0 H -ATOM 21728 O O . SER H . 118 ? 19.328 -12.314 -91.037 -0.81 0 H -ATOM 21757 O OG1 . THR H . 122 ? 11.279 -14.152 -92.989 -2.14 0 H -ATOM 21758 C CG2 . THR H . 122 ? 9.687 -14.816 -94.674 0.00 0 H -ATOM 21735 C CB . ALA H . 119 ? 16.242 -14.691 -89.848 0.00 0 H -ATOM 21739 O O . LYS H . 120 ? 12.932 -12.504 -90.906 0.00 0 H +ATOM 22162 O OD1 . ASP F . 178 ? 17.930 -16.606 -92.419 -6.17 0 F +ATOM 21743 C CE . LYS F . 120 ? 14.653 -11.095 -96.004 0.00 0 F +ATOM 22171 C CD2 . LEU F . 179 ? 13.054 -16.888 -92.515 0.00 0 F +ATOM 21741 C CG . LYS F . 120 ? 14.875 -10.631 -93.580 0.00 0 F +ATOM 21736 N N . LYS F . 120 ? 15.462 -11.641 -91.084 0.00 0 F +ATOM 22170 C CD1 . LEU F . 179 ? 13.232 -18.665 -94.268 0.00 0 F +ATOM 22163 O OD2 . ASP F . 178 ? 16.936 -18.491 -92.960 0.00 0 F +ATOM 21732 C CA . ALA F . 119 ? 16.887 -13.366 -90.197 0.00 0 F +ATOM 21728 O O . SER F . 118 ? 19.328 -12.314 -91.037 -0.81 0 F +ATOM 21757 O OG1 . THR F . 122 ? 11.279 -14.152 -92.989 -2.14 0 F +ATOM 21758 C CG2 . THR F . 122 ? 9.687 -14.816 -94.674 0.00 0 F +ATOM 21735 C CB . ALA F . 119 ? 16.242 -14.691 -89.848 0.00 0 F +ATOM 21739 O O . LYS F . 120 ? 12.932 -12.504 -90.906 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr index 0fa3185..ff30d5f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket176_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2364 HEADER 6 - Hydrophobicity Score : 11.3333 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 193.8252 +HEADER 9 - Real volume (approximation) : 193.3103 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif index 2169962..ed3d29c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket177_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 177: 6 - Hydrophobicity Score : -1.7500 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3750 -9 - Pocket volume (Monte Carlo) : 159.7710 +9 - Pocket volume (Monte Carlo) : 155.6770 10 -Pocket volume (convex hull) : 1.2732 11 - Charge Score : -1 12 - Local hydrophobic density Score : 8.0000 @@ -47,8 +47,8 @@ ATOM 5962 O OE1 . GLN B . 191 ? -15.667 -28.798 -17.585 -0.14 0 ATOM 5939 C CG2 . THR B . 188 ? -17.997 -28.313 -13.993 0.00 0 B ATOM 5923 O O . PRO B . 186 ? -12.863 -27.209 -11.572 -4.29 0 B ATOM 6215 O O . ASN B . 224 ? -11.166 -22.028 -12.887 -1.62 0 B -ATOM 22511 C C . ASP J . 3 ? -13.004 -20.975 -16.914 0.00 0 J -ATOM 22516 O OD2 . ASP J . 3 ? -9.767 -22.169 -16.291 0.00 0 J +ATOM 22511 C C . ASP I . 3 ? -13.004 -20.975 -16.914 0.00 0 I +ATOM 22516 O OD2 . ASP I . 3 ? -9.767 -22.169 -16.291 0.00 0 I ATOM 5499 C CB . TYR B . 133 ? -10.941 -25.248 -18.288 0.00 0 B ATOM 6212 N N . ASN B . 224 ? -9.068 -23.659 -13.506 0.00 0 B ATOM 6209 C CA . GLY B . 223 ? -8.544 -25.492 -15.009 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr index 67a8b1b..300d245 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket177_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2816 HEADER 6 - Hydrophobicity Score : -1.7500 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3750 -HEADER 9 - Real volume (approximation) : 159.7710 +HEADER 9 - Real volume (approximation) : 155.6770 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif index a1562d2..009f8bf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket178_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 178: 6 - Hydrophobicity Score : -11.4000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 377.3673 +9 - Pocket volume (Monte Carlo) : 385.4255 10 -Pocket volume (convex hull) : 18.5281 11 - Charge Score : 2 12 - Local hydrophobic density Score : 12.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20080 O OG . SER G . 127 ? -1.578 -28.278-105.309 0.00 0 G -ATOM 20075 N N . SER G . 127 ? 0.622 -29.422-104.185 0.00 0 G -ATOM 20073 C CB . SER G . 126 ? 0.480 -29.252-101.101 0.00 0 G -ATOM 22454 C C . ARG H . 218 ? -4.321 -34.814-102.566 0.00 0 H -ATOM 20079 C CB . SER G . 127 ? -0.529 -28.639-106.198 0.00 0 G -ATOM 22456 C CB . ARG H . 218 ? -5.847 -35.172-104.529 0.00 0 H -ATOM 22448 O O . PRO H . 217 ? -7.868 -33.730-103.276 -0.81 0 H -ATOM 20070 C CA . SER G . 126 ? 1.171 -30.278-101.996 0.00 0 G -ATOM 22441 O O . VAL H . 216 ? -7.343 -32.183-100.555 -4.29 0 H -ATOM 22455 O O . ARG H . 218 ? -3.228 -35.381-102.518 -7.90 0 H -ATOM 20058 O O . PRO G . 124 ? 2.055 -33.761 -99.348 0.00 0 G -ATOM 21816 O O . ALA H . 130 ? -2.417 -35.810 -98.143 -1.07 0 H -ATOM 20060 C CG . PRO G . 124 ? 0.461 -36.363-100.680 0.00 0 G -ATOM 21813 N N . ALA H . 130 ? -3.166 -33.324 -97.292 -2.19 0 H -ATOM 20065 O O . PRO G . 125 ? 2.167 -32.832-102.359 -1.88 0 G -ATOM 21817 C CB . ALA H . 130 ? -4.926 -33.958 -98.873 0.00 0 H -ATOM 22442 C CB . VAL H . 216 ? -9.362 -29.988-101.644 0.00 0 H -ATOM 21801 O O . PRO H . 128 ? -0.670 -30.056 -97.673 -2.14 0 H -ATOM 21803 C CG . PRO H . 128 ? -2.796 -27.540 -99.191 0.00 0 H -ATOM 22444 C CG2 . VAL H . 216 ? -9.508 -28.496-101.375 0.00 0 H -ATOM 21802 C CB . PRO H . 128 ? -3.334 -28.419 -98.107 0.00 0 H -ATOM 22438 N N . VAL H . 216 ? -8.516 -30.005 -99.328 0.00 0 H -ATOM 22424 O O . LYS H . 214 ? -7.630 -26.739 -98.477 -2.95 0 H +ATOM 20080 O OG . SER E . 127 ? -1.578 -28.278-105.309 0.00 0 E +ATOM 20075 N N . SER E . 127 ? 0.622 -29.422-104.185 0.00 0 E +ATOM 20073 C CB . SER E . 126 ? 0.480 -29.252-101.101 0.00 0 E +ATOM 22454 C C . ARG F . 218 ? -4.321 -34.814-102.566 0.00 0 F +ATOM 20079 C CB . SER E . 127 ? -0.529 -28.639-106.198 0.00 0 E +ATOM 22456 C CB . ARG F . 218 ? -5.847 -35.172-104.529 0.00 0 F +ATOM 22448 O O . PRO F . 217 ? -7.868 -33.730-103.276 -0.81 0 F +ATOM 20070 C CA . SER E . 126 ? 1.171 -30.278-101.996 0.00 0 E +ATOM 22441 O O . VAL F . 216 ? -7.343 -32.183-100.555 -4.29 0 F +ATOM 22455 O O . ARG F . 218 ? -3.228 -35.381-102.518 -7.90 0 F +ATOM 20058 O O . PRO E . 124 ? 2.055 -33.761 -99.348 0.00 0 E +ATOM 21816 O O . ALA F . 130 ? -2.417 -35.810 -98.143 -1.07 0 F +ATOM 20060 C CG . PRO E . 124 ? 0.461 -36.363-100.680 0.00 0 E +ATOM 21813 N N . ALA F . 130 ? -3.166 -33.324 -97.292 -2.19 0 F +ATOM 20065 O O . PRO E . 125 ? 2.167 -32.832-102.359 -1.88 0 E +ATOM 21817 C CB . ALA F . 130 ? -4.926 -33.958 -98.873 0.00 0 F +ATOM 22442 C CB . VAL F . 216 ? -9.362 -29.988-101.644 0.00 0 F +ATOM 21801 O O . PRO F . 128 ? -0.670 -30.056 -97.673 -2.14 0 F +ATOM 21803 C CG . PRO F . 128 ? -2.796 -27.540 -99.191 0.00 0 F +ATOM 22444 C CG2 . VAL F . 216 ? -9.508 -28.496-101.375 0.00 0 F +ATOM 21802 C CB . PRO F . 128 ? -3.334 -28.419 -98.107 0.00 0 F +ATOM 22438 N N . VAL F . 216 ? -8.516 -30.005 -99.328 0.00 0 F +ATOM 22424 O O . LYS F . 214 ? -7.630 -26.739 -98.477 -2.95 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr index d8ba8c9..217531d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket178_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2318 HEADER 6 - Hydrophobicity Score : -11.4000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 377.3673 +HEADER 9 - Real volume (approximation) : 385.4255 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif index 18fb878..5ba52f5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket179_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 179: 6 - Hydrophobicity Score : 1.5556 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.2222 -9 - Pocket volume (Monte Carlo) : 477.0098 +9 - Pocket volume (Monte Carlo) : 470.7234 10 -Pocket volume (convex hull) : 29.5881 11 - Charge Score : -3 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr index 22df56c..ee1c790 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket179_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763 HEADER 6 - Hydrophobicity Score : 1.5556 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.2222 -HEADER 9 - Real volume (approximation) : 477.0098 +HEADER 9 - Real volume (approximation) : 470.7234 HEADER 10 - Charge Score : -3 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif index caeeb2e..1831a96 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket17_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 17: 6 - Hydrophobicity Score : 18.0769 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 230.6282 +9 - Pocket volume (Monte Carlo) : 226.7377 10 -Pocket volume (convex hull) : 21.9927 11 - Charge Score : 0 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr index 6f293ed..687a12f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket17_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1070 HEADER 6 - Hydrophobicity Score : 18.0769 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 230.6282 +HEADER 9 - Real volume (approximation) : 226.7377 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif index 2aef81a..4358d28 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket180_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 180: 6 - Hydrophobicity Score : 64.3333 7 - Polarity Score : 1 8 - Amino Acid based volume Score : 4.8333 -9 - Pocket volume (Monte Carlo) : 194.5799 +9 - Pocket volume (Monte Carlo) : 196.0035 10 -Pocket volume (convex hull) : 3.2312 11 - Charge Score : 1 12 - Local hydrophobic density Score : 9.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr index 4e90799..62ff980 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket180_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3202 HEADER 6 - Hydrophobicity Score : 64.3333 HEADER 7 - Polarity Score : 1 HEADER 8 - Volume Score : 4.8333 -HEADER 9 - Real volume (approximation) : 194.5799 +HEADER 9 - Real volume (approximation) : 196.0035 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/3VI4_out/pockets/pocket181_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif index 275a0a0..98dc7ac 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket181_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 181: 6 - Hydrophobicity Score : 30.2500 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5833 -9 - Pocket volume (Monte Carlo) : 215.4965 +9 - Pocket volume (Monte Carlo) : 217.4755 10 -Pocket volume (convex hull) : 19.9246 11 - Charge Score : -1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr index 5de57c8..afe0a86 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket181_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1332 HEADER 6 - Hydrophobicity Score : 30.2500 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5833 -HEADER 9 - Real volume (approximation) : 215.4965 +HEADER 9 - Real volume (approximation) : 217.4755 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif index 8b4febb..2bd8d08 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket182_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 182: 6 - Hydrophobicity Score : 8.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 126.0521 +9 - Pocket volume (Monte Carlo) : 127.4012 10 -Pocket volume (convex hull) : 1.8711 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,7 +39,7 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F ATOM 7534 O O . ASN B . 397 ? 12.298 0.801 -42.790 -1.07 0 B ATOM 7536 C CG . ASN B . 397 ? 8.696 1.658 -42.851 0.00 0 B ATOM 7537 O OD1 . ASN B . 397 ? 7.800 0.992 -42.313 -2.28 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr index 97cc399..624775e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket182_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0992 HEADER 6 - Hydrophobicity Score : 8.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 126.0521 +HEADER 9 - Real volume (approximation) : 127.4012 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif index 0a8e46b..bb67a31 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket183_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 183: 6 - Hydrophobicity Score : 11.2222 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.4444 -9 - Pocket volume (Monte Carlo) : 450.0676 +9 - Pocket volume (Monte Carlo) : 438.2266 10 -Pocket volume (convex hull) : 53.9156 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr index 7edc113..8326037 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket183_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2008 HEADER 6 - Hydrophobicity Score : 11.2222 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.4444 -HEADER 9 - Real volume (approximation) : 450.0676 +HEADER 9 - Real volume (approximation) : 438.2266 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif index b2512b9..276ada9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket184_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 184: 6 - Hydrophobicity Score : 9.0833 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.5833 -9 - Pocket volume (Monte Carlo) : 455.5120 +9 - Pocket volume (Monte Carlo) : 455.5119 10 -Pocket volume (convex hull) : 62.5417 11 - Charge Score : 3 12 - Local hydrophobic density Score : 12.4000 @@ -39,33 +39,33 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19813 C CZ . PHE G . 92 ? 16.457 -27.552 -65.458 0.00 0 G -ATOM 21120 N NE2 . GLN H . 39 ? 14.253 -23.538 -68.357 -2.19 0 H -ATOM 21154 C CA . GLY H . 44 ? 19.485 -26.698 -68.278 0.00 0 H -ATOM 19790 C CD1 . ILE G . 90 ? 12.804 -29.380 -68.047 0.00 0 G -ATOM 19921 N N . GLY G . 106 ? 18.748 -31.200 -65.075 -3.70 0 G -ATOM 21135 O O . PRO H . 41 ? 16.663 -27.445 -73.731 0.00 0 H -ATOM 21153 N N . GLY H . 44 ? 19.984 -26.864 -69.643 -0.42 0 H -ATOM 19811 C CE1 . PHE G . 92 ? 17.643 -27.998 -64.896 0.00 0 G -ATOM 21142 O O . GLY H . 42 ? 21.106 -29.153 -72.956 0.00 0 H -ATOM 21141 C C . GLY H . 42 ? 20.410 -28.154 -73.099 0.00 0 H -ATOM 21140 C CA . GLY H . 42 ? 19.315 -28.140 -74.157 0.00 0 H -ATOM 19788 C CG1 . ILE G . 90 ? 12.165 -30.250 -66.979 0.00 0 G -ATOM 19936 C CB . LYS G . 108 ? 12.342 -35.034 -67.544 0.00 0 G -ATOM 19938 C CD . LYS G . 108 ? 11.555 -34.105 -69.720 0.00 0 G -ATOM 19789 C CG2 . ILE G . 90 ? 14.213 -30.579 -65.558 0.00 0 G -ATOM 21124 O O . ARG H . 40 ? 18.415 -25.000 -72.357 0.00 0 H -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 21118 C CD . GLN H . 39 ? 14.958 -23.148 -69.410 0.00 0 H -ATOM 21117 C CG . GLN H . 39 ? 16.449 -23.019 -69.207 0.00 0 H -ATOM 19173 O O . PRO G . 9 ? 15.453 -36.563 -66.935 -0.40 0 G -ATOM 19932 N N . LYS G . 108 ? 13.731 -35.081 -65.523 0.00 0 G -ATOM 19924 O O . GLY G . 106 ? 18.004 -33.890 -65.025 -1.07 0 G -ATOM 19920 C CB . ALA G . 105 ? 21.653 -31.924 -66.504 0.00 0 G -ATOM 21145 C C . HIS H . 43 ? 21.261 -26.651 -69.958 0.00 0 H -ATOM 21144 C CA . HIS H . 43 ? 21.672 -26.949 -71.386 0.00 0 H -ATOM 21146 O O . HIS H . 43 ? 22.091 -26.238 -69.141 -3.21 0 H -ATOM 21149 N ND1 . HIS H . 43 ? 24.753 -26.917 -72.946 -2.35 0 H -ATOM 19923 C C . GLY G . 106 ? 17.269 -33.121 -64.400 0.00 0 G -ATOM 19922 C CA . GLY G . 106 ? 17.565 -31.631 -64.332 0.00 0 G +ATOM 19813 C CZ . PHE E . 92 ? 16.457 -27.552 -65.458 0.00 0 E +ATOM 21120 N NE2 . GLN F . 39 ? 14.253 -23.538 -68.357 -2.19 0 F +ATOM 21154 C CA . GLY F . 44 ? 19.485 -26.698 -68.278 0.00 0 F +ATOM 19790 C CD1 . ILE E . 90 ? 12.804 -29.380 -68.047 0.00 0 E +ATOM 19921 N N . GLY E . 106 ? 18.748 -31.200 -65.075 -3.70 0 E +ATOM 21135 O O . PRO F . 41 ? 16.663 -27.445 -73.731 0.00 0 F +ATOM 21153 N N . GLY F . 44 ? 19.984 -26.864 -69.643 -0.42 0 F +ATOM 19811 C CE1 . PHE E . 92 ? 17.643 -27.998 -64.896 0.00 0 E +ATOM 21142 O O . GLY F . 42 ? 21.106 -29.153 -72.956 0.00 0 F +ATOM 21141 C C . GLY F . 42 ? 20.410 -28.154 -73.099 0.00 0 F +ATOM 21140 C CA . GLY F . 42 ? 19.315 -28.140 -74.157 0.00 0 F +ATOM 19788 C CG1 . ILE E . 90 ? 12.165 -30.250 -66.979 0.00 0 E +ATOM 19936 C CB . LYS E . 108 ? 12.342 -35.034 -67.544 0.00 0 E +ATOM 19938 C CD . LYS E . 108 ? 11.555 -34.105 -69.720 0.00 0 E +ATOM 19789 C CG2 . ILE E . 90 ? 14.213 -30.579 -65.558 0.00 0 E +ATOM 21124 O O . ARG F . 40 ? 18.415 -25.000 -72.357 0.00 0 F +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 21118 C CD . GLN F . 39 ? 14.958 -23.148 -69.410 0.00 0 F +ATOM 21117 C CG . GLN F . 39 ? 16.449 -23.019 -69.207 0.00 0 F +ATOM 19173 O O . PRO E . 9 ? 15.453 -36.563 -66.935 -0.40 0 E +ATOM 19932 N N . LYS E . 108 ? 13.731 -35.081 -65.523 0.00 0 E +ATOM 19924 O O . GLY E . 106 ? 18.004 -33.890 -65.025 -1.07 0 E +ATOM 19920 C CB . ALA E . 105 ? 21.653 -31.924 -66.504 0.00 0 E +ATOM 21145 C C . HIS F . 43 ? 21.261 -26.651 -69.958 0.00 0 F +ATOM 21144 C CA . HIS F . 43 ? 21.672 -26.949 -71.386 0.00 0 F +ATOM 21146 O O . HIS F . 43 ? 22.091 -26.238 -69.141 -3.21 0 F +ATOM 21149 N ND1 . HIS F . 43 ? 24.753 -26.917 -72.946 -2.35 0 F +ATOM 19923 C C . GLY E . 106 ? 17.269 -33.121 -64.400 0.00 0 E +ATOM 19922 C CA . GLY E . 106 ? 17.565 -31.631 -64.332 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr index e432c84..bbbe9f9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket184_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2029 HEADER 6 - Hydrophobicity Score : 9.0833 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.5833 -HEADER 9 - Real volume (approximation) : 455.5120 +HEADER 9 - Real volume (approximation) : 455.5119 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 12.4000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif index 18482f3..8b38aa2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket185_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 185: 6 - Hydrophobicity Score : 8.1429 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 202.2893 +9 - Pocket volume (Monte Carlo) : 200.9607 10 -Pocket volume (convex hull) : 9.1025 11 - Charge Score : -1 12 - Local hydrophobic density Score : 3.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18148 O OG . SER F . 88 ? -65.585 -42.226 29.041 0.00 0 F -ATOM 18788 C CD2 . LEU F . 175 ? -62.469 -48.601 30.594 0.00 0 F -ATOM 18363 O O . VAL F . 116 ? -61.378 -42.247 28.863 -6.43 0 F -ATOM 18810 O OD1 . ASP F . 178 ? -63.775 -45.737 36.064 0.00 0 F -ATOM 18373 N N . SER F . 118 ? -60.044 -40.975 33.285 -2.19 0 F -ATOM 17566 C CG . PRO F . 14 ? -62.526 -37.718 31.270 0.00 0 F -ATOM 18378 O OG . SER F . 118 ? -61.999 -39.376 35.058 -2.28 0 F -ATOM 18377 C CB . SER F . 118 ? -60.969 -40.268 35.456 0.00 0 F -ATOM 18368 C CA . SER F . 117 ? -59.704 -41.724 31.001 0.00 0 F -ATOM 18372 O OG . SER F . 117 ? -58.879 -43.605 32.295 -4.69 0 F -ATOM 18787 C CD1 . LEU F . 175 ? -60.484 -49.501 31.801 0.00 0 F -ATOM 18786 C CG . LEU F . 175 ? -62.001 -49.408 31.795 0.00 0 F -ATOM 18805 C CA . ASP F . 178 ? -61.209 -47.119 36.150 0.00 0 F -ATOM 18809 C CG . ASP F . 178 ? -62.844 -45.287 36.768 0.00 0 F -ATOM 18811 O OD2 . ASP F . 178 ? -63.042 -44.578 37.781 -0.81 0 F -ATOM 18808 C CB . ASP F . 178 ? -61.412 -45.623 36.378 0.00 0 F -ATOM 18807 O O . ASP F . 178 ? -58.958 -46.626 35.479 -1.07 0 F +ATOM 18148 O OG . SER H . 88 ? -65.585 -42.226 29.041 0.00 0 H +ATOM 18788 C CD2 . LEU H . 175 ? -62.469 -48.601 30.594 0.00 0 H +ATOM 18363 O O . VAL H . 116 ? -61.378 -42.247 28.863 -6.43 0 H +ATOM 18810 O OD1 . ASP H . 178 ? -63.775 -45.737 36.064 0.00 0 H +ATOM 18373 N N . SER H . 118 ? -60.044 -40.975 33.285 -2.19 0 H +ATOM 17566 C CG . PRO H . 14 ? -62.526 -37.718 31.270 0.00 0 H +ATOM 18378 O OG . SER H . 118 ? -61.999 -39.376 35.058 -2.28 0 H +ATOM 18377 C CB . SER H . 118 ? -60.969 -40.268 35.456 0.00 0 H +ATOM 18368 C CA . SER H . 117 ? -59.704 -41.724 31.001 0.00 0 H +ATOM 18372 O OG . SER H . 117 ? -58.879 -43.605 32.295 -4.69 0 H +ATOM 18787 C CD1 . LEU H . 175 ? -60.484 -49.501 31.801 0.00 0 H +ATOM 18786 C CG . LEU H . 175 ? -62.001 -49.408 31.795 0.00 0 H +ATOM 18805 C CA . ASP H . 178 ? -61.209 -47.119 36.150 0.00 0 H +ATOM 18809 C CG . ASP H . 178 ? -62.844 -45.287 36.768 0.00 0 H +ATOM 18811 O OD2 . ASP H . 178 ? -63.042 -44.578 37.781 -0.81 0 H +ATOM 18808 C CB . ASP H . 178 ? -61.412 -45.623 36.378 0.00 0 H +ATOM 18807 O O . ASP H . 178 ? -58.958 -46.626 35.479 -1.07 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr index 0ad861e..4180a4d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket185_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1763 HEADER 6 - Hydrophobicity Score : 8.1429 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 202.2893 +HEADER 9 - Real volume (approximation) : 200.9607 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/3VI4_out/pockets/pocket186_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif index 001e981..556b655 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket186_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 186: 6 - Hydrophobicity Score : 15.5556 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2222 -9 - Pocket volume (Monte Carlo) : 313.9147 +9 - Pocket volume (Monte Carlo) : 314.6077 10 -Pocket volume (convex hull) : 15.8742 11 - Charge Score : 0 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr index 2d3acd8..d4170a2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket186_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0931 HEADER 6 - Hydrophobicity Score : 15.5556 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2222 -HEADER 9 - Real volume (approximation) : 313.9147 +HEADER 9 - Real volume (approximation) : 314.6077 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif index fee48f2..249568a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket187_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 187: 6 - Hydrophobicity Score : -1.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 183.8092 +9 - Pocket volume (Monte Carlo) : 184.6889 10 -Pocket volume (convex hull) : 5.6011 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr index 4fb5fc0..017ed35 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket187_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1644 HEADER 6 - Hydrophobicity Score : -1.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 183.8092 +HEADER 9 - Real volume (approximation) : 184.6889 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif index 3accc78..f51ee1a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket188_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 188: 6 - Hydrophobicity Score : 22.3333 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.4000 -9 - Pocket volume (Monte Carlo) : 437.5540 +9 - Pocket volume (Monte Carlo) : 444.8919 10 -Pocket volume (convex hull) : 65.2943 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 @@ -39,35 +39,35 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17400 N NZ . LYS E . 212 ? -64.065 -80.085 37.607 -1.01 0 E -ATOM 18496 O O . GLN F . 136 ? -58.600 -83.688 36.108 -7.50 0 F -ATOM 18507 O OG1 . THR F . 137 ? -59.442 -81.306 33.225 -7.50 0 F -ATOM 18493 N N . GLN F . 136 ? -57.568 -82.073 38.078 -1.09 0 F -ATOM 18491 O O . ALA F . 135 ? -56.427 -80.233 38.722 -4.69 0 F -ATOM 18526 O O . MET F . 140 ? -54.411 -80.818 34.941 -2.14 0 F -ATOM 18543 O OG1 . THR F . 142 ? -55.557 -75.740 33.919 0.00 0 F -ATOM 18494 C CA . GLN F . 136 ? -56.777 -82.340 36.870 0.00 0 F -ATOM 18490 C C . ALA F . 135 ? -57.288 -81.087 38.933 0.00 0 F -ATOM 18538 N N . THR F . 142 ? -53.793 -76.755 35.897 -1.09 0 F -ATOM 18492 C CB . ALA F . 135 ? -59.242 -80.038 40.108 0.00 0 F -ATOM 16674 O O . VAL E . 120 ? -62.165 -76.724 35.313 -6.43 0 E -ATOM 16682 C CB . SER E . 121 ? -59.615 -74.402 35.787 0.00 0 E -ATOM 16667 O O . THR E . 119 ? -61.217 -75.329 31.637 0.00 0 E -ATOM 16668 C CB . THR E . 119 ? -60.597 -77.926 30.326 0.00 0 E -ATOM 16683 O OG . SER E . 121 ? -58.590 -74.644 36.717 -6.43 0 E -ATOM 17404 O O . SER E . 213 ? -64.659 -75.656 43.996 0.00 0 E -ATOM 16687 O O . ILE E . 122 ? -60.046 -72.764 41.178 -4.29 0 E -ATOM 17411 C CB . PHE E . 214 ? -63.599 -72.680 45.583 0.00 0 E -ATOM 17413 C CD1 . PHE E . 214 ? -61.617 -72.806 47.125 0.00 0 E -ATOM 16690 C CG2 . ILE E . 122 ? -62.947 -73.514 41.196 0.00 0 E -ATOM 18481 C CB . SER F . 133 ? -59.495 -79.016 45.185 0.00 0 F -ATOM 16684 N N . ILE E . 122 ? -61.221 -73.231 38.640 -1.09 0 E -ATOM 18482 O OG . SER F . 133 ? -60.564 -78.388 45.866 -4.43 0 F -ATOM 18473 N N . GLY F . 132 ? -57.049 -74.672 45.280 -3.28 0 F -ATOM 17399 C CE . LYS E . 212 ? -63.563 -78.689 37.521 0.00 0 E -ATOM 17398 C CD . LYS E . 212 ? -64.296 -77.771 38.488 0.00 0 E -ATOM 18470 C CB . PRO F . 131 ? -55.820 -75.718 42.433 0.00 0 F -ATOM 18541 O O . THR F . 142 ? -54.135 -74.471 37.781 -2.14 0 F -ATOM 16679 C CA . SER E . 121 ? -60.976 -74.389 36.474 0.00 0 E -ATOM 18477 N N . SER F . 133 ? -57.992 -77.193 45.834 -1.09 0 F +ATOM 17400 N NZ . LYS L . 212 ? -64.065 -80.085 37.607 -1.01 0 L +ATOM 18496 O O . GLN H . 136 ? -58.600 -83.688 36.108 -7.50 0 H +ATOM 18507 O OG1 . THR H . 137 ? -59.442 -81.306 33.225 -7.50 0 H +ATOM 18493 N N . GLN H . 136 ? -57.568 -82.073 38.078 -1.09 0 H +ATOM 18491 O O . ALA H . 135 ? -56.427 -80.233 38.722 -4.69 0 H +ATOM 18526 O O . MET H . 140 ? -54.411 -80.818 34.941 -2.14 0 H +ATOM 18543 O OG1 . THR H . 142 ? -55.557 -75.740 33.919 0.00 0 H +ATOM 18494 C CA . GLN H . 136 ? -56.777 -82.340 36.870 0.00 0 H +ATOM 18490 C C . ALA H . 135 ? -57.288 -81.087 38.933 0.00 0 H +ATOM 18538 N N . THR H . 142 ? -53.793 -76.755 35.897 -1.09 0 H +ATOM 18492 C CB . ALA H . 135 ? -59.242 -80.038 40.108 0.00 0 H +ATOM 16674 O O . VAL L . 120 ? -62.165 -76.724 35.313 -6.43 0 L +ATOM 16682 C CB . SER L . 121 ? -59.615 -74.402 35.787 0.00 0 L +ATOM 16667 O O . THR L . 119 ? -61.217 -75.329 31.637 0.00 0 L +ATOM 16668 C CB . THR L . 119 ? -60.597 -77.926 30.326 0.00 0 L +ATOM 16683 O OG . SER L . 121 ? -58.590 -74.644 36.717 -6.43 0 L +ATOM 17404 O O . SER L . 213 ? -64.659 -75.656 43.996 0.00 0 L +ATOM 16687 O O . ILE L . 122 ? -60.046 -72.764 41.178 -4.29 0 L +ATOM 17411 C CB . PHE L . 214 ? -63.599 -72.680 45.583 0.00 0 L +ATOM 17413 C CD1 . PHE L . 214 ? -61.617 -72.806 47.125 0.00 0 L +ATOM 16690 C CG2 . ILE L . 122 ? -62.947 -73.514 41.196 0.00 0 L +ATOM 18481 C CB . SER H . 133 ? -59.495 -79.016 45.185 0.00 0 H +ATOM 16684 N N . ILE L . 122 ? -61.221 -73.231 38.640 -1.09 0 L +ATOM 18482 O OG . SER H . 133 ? -60.564 -78.388 45.866 -4.43 0 H +ATOM 18473 N N . GLY H . 132 ? -57.049 -74.672 45.280 -3.28 0 H +ATOM 17399 C CE . LYS L . 212 ? -63.563 -78.689 37.521 0.00 0 L +ATOM 17398 C CD . LYS L . 212 ? -64.296 -77.771 38.488 0.00 0 L +ATOM 18470 C CB . PRO H . 131 ? -55.820 -75.718 42.433 0.00 0 H +ATOM 18541 O O . THR H . 142 ? -54.135 -74.471 37.781 -2.14 0 H +ATOM 16679 C CA . SER L . 121 ? -60.976 -74.389 36.474 0.00 0 L +ATOM 18477 N N . SER H . 133 ? -57.992 -77.193 45.834 -1.09 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr index 06eeedc..273ebc8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket188_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2093 HEADER 6 - Hydrophobicity Score : 22.3333 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.4000 -HEADER 9 - Real volume (approximation) : 437.5540 +HEADER 9 - Real volume (approximation) : 444.8919 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif index 9abbbc5..07b78dc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket189_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 189: 6 - Hydrophobicity Score : 8.7500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 231.3738 +9 - Pocket volume (Monte Carlo) : 236.3304 10 -Pocket volume (convex hull) : 3.8938 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr index 6cc9c66..84bbe76 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket189_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 1.0000 HEADER 6 - Hydrophobicity Score : 8.7500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 231.3738 +HEADER 9 - Real volume (approximation) : 236.3304 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif index 17aa315..f39e00e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket18_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 18: 6 - Hydrophobicity Score : 31.7895 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.8947 -9 - Pocket volume (Monte Carlo) : 776.6262 +9 - Pocket volume (Monte Carlo) : 758.7556 10 -Pocket volume (convex hull) : 129.9373 11 - Charge Score : 2 12 - Local hydrophobic density Score : 12.6957 diff --git a/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr index 2e40e23..0d71a3c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket18_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1271 HEADER 6 - Hydrophobicity Score : 31.7895 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.8947 -HEADER 9 - Real volume (approximation) : 776.6262 +HEADER 9 - Real volume (approximation) : 758.7556 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 12.6957 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif index 5ac9ca6..68eca00 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket190_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 190: 6 - Hydrophobicity Score : 14.1111 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.4444 -9 - Pocket volume (Monte Carlo) : 477.3897 +9 - Pocket volume (Monte Carlo) : 469.4214 10 -Pocket volume (convex hull) : 42.1543 11 - Charge Score : -1 12 - Local hydrophobic density Score : 17.8095 @@ -39,24 +39,24 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20877 O O . ALA H . 9 ? 10.962 -9.238 -77.548 0.00 0 H -ATOM 20878 C CB . ALA H . 9 ? 10.020 -12.071 -76.546 0.00 0 H -ATOM 21987 C CG . PRO H . 154 ? 5.721 -14.919 -81.221 0.00 0 H -ATOM 20894 C CD1 . LEU H . 11 ? 11.394 -10.381 -82.846 0.00 0 H -ATOM 21971 C CG . PRO H . 152 ? 9.344 -12.885 -84.636 0.00 0 H -ATOM 22368 C CB . ALA H . 206 ? 6.045 -10.544 -85.525 0.00 0 H -ATOM 21988 C CD . PRO H . 154 ? 6.764 -15.326 -82.208 0.00 0 H -ATOM 20895 C CD2 . LEU H . 11 ? 12.554 -12.427 -81.978 0.00 0 H -ATOM 21710 O OG1 . THR H . 115 ? 14.576 -14.399 -80.646 -1.07 0 H -ATOM 21697 O OG . SER H . 113 ? 11.778 -15.163 -75.600 -0.81 0 H -ATOM 21696 C CB . SER H . 113 ? 12.945 -15.837 -75.173 0.00 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H -ATOM 21978 C CG . GLU H . 153 ? 8.855 -19.224 -81.006 0.00 0 H -ATOM 20893 C CG . LEU H . 11 ? 12.546 -10.906 -81.998 0.00 0 H -ATOM 21977 C CB . GLU H . 153 ? 9.254 -17.888 -81.631 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 21979 C CD . GLU H . 153 ? 9.152 -20.431 -81.893 0.00 0 H -ATOM 21980 O OE1 . GLU H . 153 ? 10.028 -20.334 -82.781 0.00 0 H -ATOM 21970 C CB . PRO H . 152 ? 10.368 -13.962 -84.442 0.00 0 H -ATOM 21973 N N . GLU H . 153 ? 9.268 -16.433 -83.633 0.00 0 H +ATOM 20877 O O . ALA F . 9 ? 10.962 -9.238 -77.548 0.00 0 F +ATOM 20878 C CB . ALA F . 9 ? 10.020 -12.071 -76.546 0.00 0 F +ATOM 21987 C CG . PRO F . 154 ? 5.721 -14.919 -81.221 0.00 0 F +ATOM 20894 C CD1 . LEU F . 11 ? 11.394 -10.381 -82.846 0.00 0 F +ATOM 21971 C CG . PRO F . 152 ? 9.344 -12.885 -84.636 0.00 0 F +ATOM 22368 C CB . ALA F . 206 ? 6.045 -10.544 -85.525 0.00 0 F +ATOM 21988 C CD . PRO F . 154 ? 6.764 -15.326 -82.208 0.00 0 F +ATOM 20895 C CD2 . LEU F . 11 ? 12.554 -12.427 -81.978 0.00 0 F +ATOM 21710 O OG1 . THR F . 115 ? 14.576 -14.399 -80.646 -1.07 0 F +ATOM 21697 O OG . SER F . 113 ? 11.778 -15.163 -75.600 -0.81 0 F +ATOM 21696 C CB . SER F . 113 ? 12.945 -15.837 -75.173 0.00 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F +ATOM 21978 C CG . GLU F . 153 ? 8.855 -19.224 -81.006 0.00 0 F +ATOM 20893 C CG . LEU F . 11 ? 12.546 -10.906 -81.998 0.00 0 F +ATOM 21977 C CB . GLU F . 153 ? 9.254 -17.888 -81.631 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 21979 C CD . GLU F . 153 ? 9.152 -20.431 -81.893 0.00 0 F +ATOM 21980 O OE1 . GLU F . 153 ? 10.028 -20.334 -82.781 0.00 0 F +ATOM 21970 C CB . PRO F . 152 ? 10.368 -13.962 -84.442 0.00 0 F +ATOM 21973 N N . GLU F . 153 ? 9.268 -16.433 -83.633 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr index 550265b..cdf2366 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket190_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2474 HEADER 6 - Hydrophobicity Score : 14.1111 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.4444 -HEADER 9 - Real volume (approximation) : 477.3897 +HEADER 9 - Real volume (approximation) : 469.4214 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 17.8095 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif index e66c4c0..4e941c1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket191_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 191: 6 - Hydrophobicity Score : -7.0909 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.3636 -9 - Pocket volume (Monte Carlo) : 319.9542 +9 - Pocket volume (Monte Carlo) : 326.3083 10 -Pocket volume (convex hull) : 19.6318 11 - Charge Score : -1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr index cb74a2f..1aa5549 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket191_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2416 HEADER 6 - Hydrophobicity Score : -7.0909 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.3636 -HEADER 9 - Real volume (approximation) : 319.9542 +HEADER 9 - Real volume (approximation) : 326.3083 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif index d074d3c..07fd779 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket192_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 192: 6 - Hydrophobicity Score : -3.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 274.5757 +9 - Pocket volume (Monte Carlo) : 283.0289 10 -Pocket volume (convex hull) : 14.4089 11 - Charge Score : 2 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr index e774994..aef45a0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket192_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4047 HEADER 6 - Hydrophobicity Score : -3.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 274.5757 +HEADER 9 - Real volume (approximation) : 283.0289 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif index 6f87d15..14e2dfb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket193_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 193: 6 - Hydrophobicity Score : -3.1000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 2.7000 -9 - Pocket volume (Monte Carlo) : 313.0151 +9 - Pocket volume (Monte Carlo) : 306.0427 10 -Pocket volume (convex hull) : 15.2886 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr index 3a0b9bc..7e68fa9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket193_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3290 HEADER 6 - Hydrophobicity Score : -3.1000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 2.7000 -HEADER 9 - Real volume (approximation) : 313.0151 +HEADER 9 - Real volume (approximation) : 306.0427 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif index 63c2134..7218c8a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket194_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 194: 6 - Hydrophobicity Score : -29.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 132.5270 +9 - Pocket volume (Monte Carlo) : 132.5907 10 -Pocket volume (convex hull) : 0.8251 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 @@ -39,17 +39,17 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20223 C CD . PRO G . 146 ? 6.613 -47.224 -74.555 0.00 0 G -ATOM 20222 C CG . PRO G . 146 ? 7.765 -47.089 -73.611 0.00 0 G -ATOM 20691 C CB . LYS G . 204 ? 9.553 -51.662 -78.142 0.00 0 G -ATOM 20684 C CD2 . HIS G . 203 ? 7.490 -46.623 -78.864 0.00 0 G -ATOM 20237 C CB . ASP G . 148 ? 10.699 -44.643 -75.869 0.00 0 G -ATOM 20693 C CD . LYS G . 204 ? 12.077 -51.465 -78.342 0.00 0 G -ATOM 20240 O OD2 . ASP G . 148 ? 12.221 -45.165 -74.170 -0.54 0 G -ATOM 20236 O O . ASP G . 148 ? 10.518 -45.504 -78.399 -5.76 0 G -ATOM 20687 N N . LYS G . 204 ? 8.363 -50.042 -79.579 0.00 0 G -ATOM 20238 C CG . ASP G . 148 ? 12.071 -44.687 -75.312 0.00 0 G -ATOM 20695 N NZ . LYS G . 204 ? 14.460 -50.940 -78.846 0.00 0 G -ATOM 20239 O OD1 . ASP G . 148 ? 12.995 -44.244 -76.018 -4.69 0 G -ATOM 20686 N NE2 . HIS G . 203 ? 6.711 -46.471 -77.780 -1.09 0 G +ATOM 20223 C CD . PRO E . 146 ? 6.613 -47.224 -74.555 0.00 0 E +ATOM 20222 C CG . PRO E . 146 ? 7.765 -47.089 -73.611 0.00 0 E +ATOM 20691 C CB . LYS E . 204 ? 9.553 -51.662 -78.142 0.00 0 E +ATOM 20684 C CD2 . HIS E . 203 ? 7.490 -46.623 -78.864 0.00 0 E +ATOM 20237 C CB . ASP E . 148 ? 10.699 -44.643 -75.869 0.00 0 E +ATOM 20693 C CD . LYS E . 204 ? 12.077 -51.465 -78.342 0.00 0 E +ATOM 20240 O OD2 . ASP E . 148 ? 12.221 -45.165 -74.170 -0.54 0 E +ATOM 20236 O O . ASP E . 148 ? 10.518 -45.504 -78.399 -5.76 0 E +ATOM 20687 N N . LYS E . 204 ? 8.363 -50.042 -79.579 0.00 0 E +ATOM 20238 C CG . ASP E . 148 ? 12.071 -44.687 -75.312 0.00 0 E +ATOM 20695 N NZ . LYS E . 204 ? 14.460 -50.940 -78.846 0.00 0 E +ATOM 20239 O OD1 . ASP E . 148 ? 12.995 -44.244 -76.018 -4.69 0 E +ATOM 20686 N NE2 . HIS E . 203 ? 6.711 -46.471 -77.780 -1.09 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr index 175aa86..c2a157e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket194_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2242 HEADER 6 - Hydrophobicity Score : -29.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 132.5270 +HEADER 9 - Real volume (approximation) : 132.5907 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif index 333a412..78110da 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket195_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 195: 6 - Hydrophobicity Score : 4.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2500 -9 - Pocket volume (Monte Carlo) : 326.7747 +9 - Pocket volume (Monte Carlo) : 321.6956 10 -Pocket volume (convex hull) : 10.2309 11 - Charge Score : 0 12 - Local hydrophobic density Score : 15.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19040 C CB . LYS F . 210 ? -39.824 -56.394 36.090 0.00 0 F -ATOM 19058 O OD1 . ASP F . 212 ? -41.039 -61.850 37.322 -3.21 0 F -ATOM 19041 C CG . LYS F . 210 ? -39.488 -56.019 34.651 0.00 0 F -ATOM 19042 C CD . LYS F . 210 ? -37.986 -56.145 34.400 0.00 0 F -ATOM 19059 O OD2 . ASP F . 212 ? -39.227 -61.812 38.564 0.00 0 F -ATOM 18692 O OG . SER F . 161 ? -37.698 -65.638 33.558 0.00 0 F -ATOM 18982 N ND2 . ASN F . 201 ? -41.115 -63.855 35.792 -1.09 0 F -ATOM 18980 C CG . ASN F . 201 ? -41.460 -63.943 34.513 0.00 0 F -ATOM 18979 C CB . ASN F . 201 ? -42.411 -62.896 33.991 0.00 0 F -ATOM 19043 C CE . LYS F . 210 ? -37.636 -56.282 32.923 0.00 0 F -ATOM 18994 C CB . ALA F . 203 ? -42.953 -56.422 32.137 0.00 0 F -ATOM 18981 O OD1 . ASN F . 201 ? -41.037 -64.825 33.771 -1.07 0 F -ATOM 18688 C CA . SER F . 161 ? -39.085 -66.003 31.616 0.00 0 F -ATOM 18664 C CG2 . THR F . 158 ? -42.088 -64.668 30.526 0.00 0 F -ATOM 18690 O O . SER F . 161 ? -38.416 -65.532 29.340 0.00 0 F -ATOM 18649 O OG1 . THR F . 156 ? -44.250 -57.295 29.349 -1.21 0 F -ATOM 18663 O OG1 . THR F . 158 ? -43.218 -63.423 28.849 -5.09 0 F -ATOM 18662 C CB . THR F . 158 ? -43.232 -63.737 30.245 0.00 0 F -ATOM 18647 O O . THR F . 156 ? -45.819 -59.246 31.349 -1.07 0 F -ATOM 18986 O O . VAL F . 202 ? -43.776 -57.868 35.435 -1.07 0 F -ATOM 18985 C C . VAL F . 202 ? -44.586 -58.170 34.548 0.00 0 F -ATOM 18977 C C . ASN F . 201 ? -44.413 -61.521 34.337 0.00 0 F -ATOM 18648 C CB . THR F . 156 ? -45.046 -58.227 28.597 0.00 0 F -ATOM 18978 O O . ASN F . 201 ? -44.778 -61.563 33.166 -1.07 0 F +ATOM 19040 C CB . LYS H . 210 ? -39.824 -56.394 36.090 0.00 0 H +ATOM 19058 O OD1 . ASP H . 212 ? -41.039 -61.850 37.322 -3.21 0 H +ATOM 19041 C CG . LYS H . 210 ? -39.488 -56.019 34.651 0.00 0 H +ATOM 19042 C CD . LYS H . 210 ? -37.986 -56.145 34.400 0.00 0 H +ATOM 19059 O OD2 . ASP H . 212 ? -39.227 -61.812 38.564 0.00 0 H +ATOM 18692 O OG . SER H . 161 ? -37.698 -65.638 33.558 0.00 0 H +ATOM 18982 N ND2 . ASN H . 201 ? -41.115 -63.855 35.792 -1.09 0 H +ATOM 18980 C CG . ASN H . 201 ? -41.460 -63.943 34.513 0.00 0 H +ATOM 18979 C CB . ASN H . 201 ? -42.411 -62.896 33.991 0.00 0 H +ATOM 19043 C CE . LYS H . 210 ? -37.636 -56.282 32.923 0.00 0 H +ATOM 18994 C CB . ALA H . 203 ? -42.953 -56.422 32.137 0.00 0 H +ATOM 18981 O OD1 . ASN H . 201 ? -41.037 -64.825 33.771 -1.07 0 H +ATOM 18688 C CA . SER H . 161 ? -39.085 -66.003 31.616 0.00 0 H +ATOM 18664 C CG2 . THR H . 158 ? -42.088 -64.668 30.526 0.00 0 H +ATOM 18690 O O . SER H . 161 ? -38.416 -65.532 29.340 0.00 0 H +ATOM 18649 O OG1 . THR H . 156 ? -44.250 -57.295 29.349 -1.21 0 H +ATOM 18663 O OG1 . THR H . 158 ? -43.218 -63.423 28.849 -5.09 0 H +ATOM 18662 C CB . THR H . 158 ? -43.232 -63.737 30.245 0.00 0 H +ATOM 18647 O O . THR H . 156 ? -45.819 -59.246 31.349 -1.07 0 H +ATOM 18986 O O . VAL H . 202 ? -43.776 -57.868 35.435 -1.07 0 H +ATOM 18985 C C . VAL H . 202 ? -44.586 -58.170 34.548 0.00 0 H +ATOM 18977 C C . ASN H . 201 ? -44.413 -61.521 34.337 0.00 0 H +ATOM 18648 C CB . THR H . 156 ? -45.046 -58.227 28.597 0.00 0 H +ATOM 18978 O O . ASN H . 201 ? -44.778 -61.563 33.166 -1.07 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr index 47b9955..bba79c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket195_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2530 HEADER 6 - Hydrophobicity Score : 4.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2500 -HEADER 9 - Real volume (approximation) : 326.7747 +HEADER 9 - Real volume (approximation) : 321.6956 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/3VI4_out/pockets/pocket196_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif index 0d03acf..15a4f14 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket196_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 196: 6 - Hydrophobicity Score : 37.3333 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.1667 -9 - Pocket volume (Monte Carlo) : 234.5314 +9 - Pocket volume (Monte Carlo) : 230.1144 10 -Pocket volume (convex hull) : 3.5986 11 - Charge Score : -2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr index 5f6c306..88a641d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket196_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3164 HEADER 6 - Hydrophobicity Score : 37.3333 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.1667 -HEADER 9 - Real volume (approximation) : 234.5314 +HEADER 9 - Real volume (approximation) : 230.1144 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif index 14c6236..2f811d6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket197_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 197: 6 - Hydrophobicity Score : 11.8750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 292.0499 +9 - Pocket volume (Monte Carlo) : 300.7874 10 -Pocket volume (convex hull) : 8.3481 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr index 2432fdf..bdf5b0a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket197_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8080 HEADER 6 - Hydrophobicity Score : 11.8750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 292.0499 +HEADER 9 - Real volume (approximation) : 300.7874 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif index f269229..df08d16 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket198_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 198: 6 - Hydrophobicity Score : 6.5833 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 438.5968 +9 - Pocket volume (Monte Carlo) : 451.1799 10 -Pocket volume (convex hull) : 47.6888 11 - Charge Score : -2 12 - Local hydrophobic density Score : 3.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19586 N N . GLY G . 62 ? 3.781 -22.960 -49.376 0.00 0 G -ATOM 19593 O O . VAL G . 63 ? 4.771 -27.735 -49.057 -5.76 0 G -ATOM 19578 O O . ALA G . 60 ? 6.898 -24.340 -48.962 -1.07 0 G +ATOM 19586 N N . GLY E . 62 ? 3.781 -22.960 -49.376 0.00 0 E +ATOM 19593 O O . VAL E . 63 ? 4.771 -27.735 -49.057 -5.76 0 E +ATOM 19578 O O . ALA E . 60 ? 6.898 -24.340 -48.962 -1.07 0 E ATOM 5642 O OD1 . ASN B . 151 ? 8.081 -25.524 -43.949 -6.17 0 B -ATOM 19588 C C . GLY G . 62 ? 3.258 -24.768 -51.014 0.00 0 G -ATOM 19587 C CA . GLY G . 62 ? 2.894 -23.413 -50.443 0.00 0 G -ATOM 19581 C CA . SER G . 61 ? 5.742 -21.906 -48.435 0.00 0 G +ATOM 19588 C C . GLY E . 62 ? 3.258 -24.768 -51.014 0.00 0 E +ATOM 19587 C CA . GLY E . 62 ? 2.894 -23.413 -50.443 0.00 0 E +ATOM 19581 C CA . SER E . 61 ? 5.742 -21.906 -48.435 0.00 0 E ATOM 5681 N NH1 . ARG B . 155 ? 7.232 -20.335 -45.401 0.00 0 B ATOM 5651 O OE1 . GLU B . 152 ? 5.903 -20.045 -43.170 -2.95 0 B -ATOM 19584 C CB . SER G . 61 ? 5.460 -20.453 -48.056 0.00 0 G -ATOM 19609 C CG . ASP G . 65 ? 3.532 -31.394 -44.895 0.00 0 G -ATOM 19611 O OD2 . ASP G . 65 ? 2.593 -31.063 -44.138 -0.95 0 G -ATOM 19604 N N . ASP G . 65 ? 3.226 -30.985 -48.128 0.00 0 G -ATOM 19610 O OD1 . ASP G . 65 ? 4.711 -31.002 -44.730 -2.28 0 G -ATOM 19574 C CD2 . LEU G . 59 ? 7.340 -29.520 -47.376 0.00 0 G +ATOM 19584 C CB . SER E . 61 ? 5.460 -20.453 -48.056 0.00 0 E +ATOM 19609 C CG . ASP E . 65 ? 3.532 -31.394 -44.895 0.00 0 E +ATOM 19611 O OD2 . ASP E . 65 ? 2.593 -31.063 -44.138 -0.95 0 E +ATOM 19604 N N . ASP E . 65 ? 3.226 -30.985 -48.128 0.00 0 E +ATOM 19610 O OD1 . ASP E . 65 ? 4.711 -31.002 -44.730 -2.28 0 E +ATOM 19574 C CD2 . LEU E . 59 ? 7.340 -29.520 -47.376 0.00 0 E ATOM 5619 O OD2 . ASP B . 148 ? 2.626 -26.788 -40.642 -0.54 0 B ATOM 5682 N NH2 . ARG B . 155 ? 8.571 -22.105 -45.958 0.00 0 B -ATOM 19598 C CA . PRO G . 64 ? 2.705 -29.427 -49.914 0.00 0 G -ATOM 19592 C C . VAL G . 63 ? 4.367 -27.640 -50.224 0.00 0 G -ATOM 19589 O O . GLY G . 62 ? 2.449 -25.379 -51.701 0.00 0 G -ATOM 19602 C CG . PRO G . 64 ? 1.685 -29.155 -52.091 0.00 0 G -ATOM 19601 C CB . PRO G . 64 ? 1.732 -30.078 -50.913 0.00 0 G +ATOM 19598 C CA . PRO E . 64 ? 2.705 -29.427 -49.914 0.00 0 E +ATOM 19592 C C . VAL E . 63 ? 4.367 -27.640 -50.224 0.00 0 E +ATOM 19589 O O . GLY E . 62 ? 2.449 -25.379 -51.701 0.00 0 E +ATOM 19602 C CG . PRO E . 64 ? 1.685 -29.155 -52.091 0.00 0 E +ATOM 19601 C CB . PRO E . 64 ? 1.732 -30.078 -50.913 0.00 0 E ATOM 7171 C CG2 . ILE B . 348 ? 3.811 -20.221 -38.686 0.00 0 B ATOM 5615 O O . ASP B . 148 ? 6.566 -24.091 -39.567 -3.21 0 B ATOM 7172 C CD1 . ILE B . 348 ? 2.187 -22.767 -38.102 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr index 59b0951..d2d47a5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket198_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2244 HEADER 6 - Hydrophobicity Score : 6.5833 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 438.5968 +HEADER 9 - Real volume (approximation) : 451.1799 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif index 83e16da..fa3dfe0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket199_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 199: 6 - Hydrophobicity Score : -1.1667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.1667 -9 - Pocket volume (Monte Carlo) : 316.7059 +9 - Pocket volume (Monte Carlo) : 315.5544 10 -Pocket volume (convex hull) : 12.5663 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19025 C C . SER F . 208 ? -41.172 -50.181 35.884 0.00 0 F -ATOM 19026 O O . SER F . 208 ? -40.433 -49.995 36.856 0.00 0 F -ATOM 19041 C CG . LYS F . 210 ? -39.488 -56.019 34.651 0.00 0 F -ATOM 19042 C CD . LYS F . 210 ? -37.986 -56.145 34.400 0.00 0 F -ATOM 19006 C CA . PRO F . 205 ? -43.407 -50.624 30.749 0.00 0 F -ATOM 19044 N NZ . LYS F . 210 ? -37.796 -55.014 32.160 0.00 0 F -ATOM 19010 C CG . PRO F . 205 ? -44.234 -52.062 29.003 0.00 0 F -ATOM 19009 C CB . PRO F . 205 ? -43.522 -50.771 29.224 0.00 0 F -ATOM 18994 C CB . ALA F . 203 ? -42.953 -56.422 32.137 0.00 0 F -ATOM 19008 O O . PRO F . 205 ? -42.746 -48.444 31.483 -1.21 0 F -ATOM 19024 C CA . SER F . 208 ? -41.227 -49.171 34.744 0.00 0 F -ATOM 19027 C CB . SER F . 208 ? -40.216 -48.038 34.988 0.00 0 F -ATOM 18649 O OG1 . THR F . 156 ? -44.250 -57.295 29.349 -1.21 0 F -ATOM 19036 N N . LYS F . 210 ? -41.188 -54.481 36.824 -2.19 0 F -ATOM 19032 O O . THR F . 209 ? -42.773 -53.983 35.294 0.00 0 F -ATOM 19005 N N . PRO F . 205 ? -44.429 -51.544 31.256 0.00 0 F -ATOM 19029 N N . THR F . 209 ? -41.979 -51.233 35.769 0.00 0 F +ATOM 19025 C C . SER H . 208 ? -41.172 -50.181 35.884 0.00 0 H +ATOM 19026 O O . SER H . 208 ? -40.433 -49.995 36.856 0.00 0 H +ATOM 19041 C CG . LYS H . 210 ? -39.488 -56.019 34.651 0.00 0 H +ATOM 19042 C CD . LYS H . 210 ? -37.986 -56.145 34.400 0.00 0 H +ATOM 19006 C CA . PRO H . 205 ? -43.407 -50.624 30.749 0.00 0 H +ATOM 19044 N NZ . LYS H . 210 ? -37.796 -55.014 32.160 0.00 0 H +ATOM 19010 C CG . PRO H . 205 ? -44.234 -52.062 29.003 0.00 0 H +ATOM 19009 C CB . PRO H . 205 ? -43.522 -50.771 29.224 0.00 0 H +ATOM 18994 C CB . ALA H . 203 ? -42.953 -56.422 32.137 0.00 0 H +ATOM 19008 O O . PRO H . 205 ? -42.746 -48.444 31.483 -1.21 0 H +ATOM 19024 C CA . SER H . 208 ? -41.227 -49.171 34.744 0.00 0 H +ATOM 19027 C CB . SER H . 208 ? -40.216 -48.038 34.988 0.00 0 H +ATOM 18649 O OG1 . THR H . 156 ? -44.250 -57.295 29.349 -1.21 0 H +ATOM 19036 N N . LYS H . 210 ? -41.188 -54.481 36.824 -2.19 0 H +ATOM 19032 O O . THR H . 209 ? -42.773 -53.983 35.294 0.00 0 H +ATOM 19005 N N . PRO H . 205 ? -44.429 -51.544 31.256 0.00 0 H +ATOM 19029 N N . THR H . 209 ? -41.979 -51.233 35.769 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr index a4b476b..a293cd1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket199_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2701 HEADER 6 - Hydrophobicity Score : -1.1667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.1667 -HEADER 9 - Real volume (approximation) : 316.7059 +HEADER 9 - Real volume (approximation) : 315.5544 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif index 7fe9a34..d4c5fbe 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket19_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 19: 6 - Hydrophobicity Score : 28.6364 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4545 -9 - Pocket volume (Monte Carlo) : 133.4930 +9 - Pocket volume (Monte Carlo) : 139.6285 10 -Pocket volume (convex hull) : 5.1597 11 - Charge Score : 0 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr index f4201ee..d8cb521 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket19_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0692 HEADER 6 - Hydrophobicity Score : 28.6364 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4545 -HEADER 9 - Real volume (approximation) : 133.4930 +HEADER 9 - Real volume (approximation) : 139.6285 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif index 3ee0d41..8ca1e0a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket1_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 1: 6 - Hydrophobicity Score : 1.0909 7 - Polarity Score : 14 8 - Amino Acid based volume Score : 3.9545 -9 - Pocket volume (Monte Carlo) : 518.2087 +9 - Pocket volume (Monte Carlo) : 532.7378 10 -Pocket volume (convex hull) : 196.7775 11 - Charge Score : 0 12 - Local hydrophobic density Score : 28.2222 @@ -42,7 +42,7 @@ _atom_site.auth_asym_id ATOM 5097 N N . LEU B . 86 ? 27.857 -15.340 -42.994 -2.19 0 B ATOM 5103 C CD1 . LEU B . 86 ? 28.039 -11.158 -43.328 0.00 0 B ATOM 5082 O O . GLU B . 84 ? 27.203 -15.342 -46.668 -2.14 0 B -ATOM 21600 C CB . ALA H . 101 ? 23.782 -15.331 -47.037 0.00 0 H +ATOM 21600 C CB . ALA F . 101 ? 23.782 -15.331 -47.037 0.00 0 F ATOM 5389 O OD2 . ASP B . 120 ? 21.710 -16.648 -40.723 -8.57 0 B ATOM 5386 C CB . ASP B . 120 ? 21.033 -14.459 -41.335 0.00 0 B ATOM 5381 O OE2 . GLU B . 119 ? 22.453 -11.110 -46.571 -4.29 0 B @@ -58,8 +58,8 @@ ATOM 5089 C CA . LYS B . 85 ? 27.430 -17.118 -44.557 0.00 0 ATOM 5090 C C . LYS B . 85 ? 28.044 -16.628 -43.262 0.00 0 B ATOM 5092 C CB . LYS B . 85 ? 27.025 -18.590 -44.469 0.00 0 B ATOM 5702 C CB . SER B . 158 ? 21.206 -20.024 -40.577 0.00 0 B -ATOM 19350 N ND2 . ASN G . 33 ? 25.376 -21.505 -42.358 -3.28 0 G -ATOM 19349 O OD1 . ASN G . 33 ? 27.124 -21.345 -40.959 -7.50 0 G +ATOM 19350 N ND2 . ASN E . 33 ? 25.376 -21.505 -42.358 -3.28 0 E +ATOM 19349 O OD1 . ASN E . 33 ? 27.124 -21.345 -40.959 -7.50 0 E ATOM 5380 O OE1 . GLU B . 119 ? 21.584 -13.061 -46.042 0.00 0 B ATOM 5378 C CG . GLU B . 119 ? 21.811 -11.463 -44.297 0.00 0 B ATOM 5101 C CB . LEU B . 86 ? 28.110 -13.197 -41.811 0.00 0 B @@ -69,31 +69,31 @@ ATOM 5025 O O . THR B . 76 ? 27.165 -4.877 -42.782 -3.21 0 ATOM 5032 O O . ASN B . 77 ? 29.030 -7.119 -45.411 -2.95 0 B ATOM 5026 C CB . THR B . 76 ? 28.750 -6.838 -41.031 0.00 0 B ATOM 5385 O O . ASP B . 120 ? 22.263 -13.055 -38.953 -1.07 0 B -ATOM 19346 O O . ASN G . 33 ? 25.204 -24.894 -38.367 -0.95 0 G +ATOM 19346 O O . ASN E . 33 ? 25.204 -24.894 -38.367 -0.95 0 E ATOM 5120 C CD . PRO B . 88 ? 27.033 -16.928 -36.658 0.00 0 B ATOM 5711 O OD2 . ASP B . 159 ? 22.645 -21.340 -33.836 -0.54 0 B -ATOM 19344 C CA . ASN G . 33 ? 26.779 -23.825 -39.815 0.00 0 G -ATOM 19348 C CG . ASN G . 33 ? 26.190 -21.990 -41.434 0.00 0 G -ATOM 19381 O OH . TYR G . 37 ? 23.816 -20.557 -44.425 -2.14 0 G +ATOM 19344 C CA . ASN E . 33 ? 26.779 -23.825 -39.815 0.00 0 E +ATOM 19348 C CG . ASN E . 33 ? 26.190 -21.990 -41.434 0.00 0 E +ATOM 19381 O OH . TYR E . 37 ? 23.816 -20.557 -44.425 -2.14 0 E ATOM 5094 C CD . LYS B . 85 ? 25.722 -18.647 -46.618 0.00 0 B -ATOM 21605 C CB . LEU H . 102 ? 19.583 -16.955 -44.772 0.00 0 H +ATOM 21605 C CB . LEU F . 102 ? 19.583 -16.955 -44.772 0.00 0 F ATOM 5100 O O . LEU B . 86 ? 26.982 -15.546 -40.158 -4.29 0 B ATOM 5038 C CA . ARG B . 78 ? 27.376 -7.505 -47.544 0.00 0 B ATOM 5086 O OE1 . GLU B . 84 ? 30.884 -12.091 -46.063 -1.07 0 B -ATOM 21598 C C . ALA H . 101 ? 21.965 -17.032 -47.417 0.00 0 H +ATOM 21598 C C . ALA F . 101 ? 21.965 -17.032 -47.417 0.00 0 F ATOM 5355 C CE . LYS B . 116 ? 24.431 -2.861 -44.042 0.00 0 B ATOM 5044 N NE . ARG B . 78 ? 22.758 -7.152 -47.215 -1.09 0 B ATOM 5041 C CB . ARG B . 78 ? 25.880 -7.734 -47.767 0.00 0 B ATOM 5382 N N . ASP B . 120 ? 20.606 -12.074 -41.078 -1.09 0 B ATOM 5119 C CG . PRO B . 88 ? 25.827 -16.709 -35.793 0.00 0 B ATOM 5703 O OG . SER B . 158 ? 21.142 -19.275 -41.774 -1.07 0 B -ATOM 21601 N N . LEU H . 102 ? 20.827 -16.747 -46.805 0.00 0 H +ATOM 21601 N N . LEU F . 102 ? 20.827 -16.747 -46.805 0.00 0 F ATOM 5407 C CG . PRO B . 122 ? 22.468 -17.005 -34.128 0.00 0 B ATOM 5408 C CD . PRO B . 122 ? 22.130 -15.669 -34.699 0.00 0 B ATOM 5402 N N . PRO B . 122 ? 20.766 -15.855 -35.220 -1.09 0 B ATOM 5708 C CB . ASP B . 159 ? 21.243 -20.745 -35.642 0.00 0 B ATOM 5704 N N . ASP B . 159 ? 19.877 -20.547 -37.659 -1.09 0 B ATOM 5143 C CG1 . ILE B . 91 ? 26.335 -11.009 -38.440 0.00 0 B -ATOM 19362 N ND2 . ASN G . 35 ? 22.939 -23.025 -41.123 -1.09 0 G -ATOM 19347 C CB . ASN G . 33 ? 25.921 -23.392 -40.998 0.00 0 G +ATOM 19362 N ND2 . ASN E . 35 ? 22.939 -23.025 -41.123 -1.09 0 E +ATOM 19347 C CB . ASN E . 33 ? 25.921 -23.392 -40.998 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr index 350990d..262f721 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket1_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1586 HEADER 6 - Hydrophobicity Score : 1.0909 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 3.9545 -HEADER 9 - Real volume (approximation) : 518.2087 +HEADER 9 - Real volume (approximation) : 532.7378 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 28.2222 HEADER 12 - Number of apolar alpha sphere : 45 diff --git a/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif index 1c86f3f..0d452c9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket200_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 200: 6 - Hydrophobicity Score : -9.5714 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 234.4802 +9 - Pocket volume (Monte Carlo) : 233.5990 10 -Pocket volume (convex hull) : 5.0686 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr index 7bcfd9e..6d0821b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket200_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5957 HEADER 6 - Hydrophobicity Score : -9.5714 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 234.4802 +HEADER 9 - Real volume (approximation) : 233.5990 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif index 33e4913..402e585 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket201_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 201: 6 - Hydrophobicity Score : 17.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 358.1525 +9 - Pocket volume (Monte Carlo) : 361.1508 10 -Pocket volume (convex hull) : 29.3737 11 - Charge Score : -1 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr index 939e7d8..04f78d9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket201_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5979 HEADER 6 - Hydrophobicity Score : 17.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 358.1525 +HEADER 9 - Real volume (approximation) : 361.1508 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif index afdbd68..fc4179e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket202_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 202: 6 - Hydrophobicity Score : 9.1818 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.5455 -9 - Pocket volume (Monte Carlo) : 458.7011 +9 - Pocket volume (Monte Carlo) : 448.4962 10 -Pocket volume (convex hull) : 16.7645 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16567 O O . ALA E . 105 ? -69.568 -54.789 11.531 0.00 0 E -ATOM 15821 O O . PRO E . 9 ? -70.262 -61.220 12.402 -0.14 0 E -ATOM 16572 O O . GLY E . 106 ? -70.553 -57.855 10.260 0.00 0 E -ATOM 16437 C CG2 . ILE E . 90 ? -65.688 -57.491 10.734 0.00 0 E -ATOM 17783 O O . PRO F . 41 ? -65.833 -53.679 18.849 0.00 0 F -ATOM 15822 C CB . PRO E . 9 ? -73.236 -61.025 13.774 0.00 0 E -ATOM 17788 C CA . GLY F . 42 ? -68.225 -52.507 19.443 0.00 0 F -ATOM 16461 C CZ . PHE E . 92 ? -65.320 -54.025 11.024 0.00 0 E -ATOM 17768 N NE2 . GLN F . 39 ? -61.883 -52.294 13.829 -3.45 0 F -ATOM 16438 C CD1 . ILE E . 90 ? -63.553 -57.404 13.343 0.00 0 E -ATOM 16436 C CG1 . ILE E . 90 ? -64.145 -58.463 12.434 0.00 0 E -ATOM 16586 C CD . LYS E . 108 ? -65.465 -62.077 14.972 0.00 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 16584 C CB . LYS E . 108 ? -66.734 -62.296 12.822 0.00 0 E -ATOM 17804 O O . GLY F . 44 ? -65.753 -50.439 13.587 -1.07 0 F -ATOM 17772 O O . ARG F . 40 ? -65.508 -50.523 17.650 -1.07 0 F -ATOM 17801 N N . GLY F . 44 ? -68.325 -51.313 14.776 -1.51 0 F -ATOM 17789 C C . GLY F . 42 ? -69.115 -51.770 18.463 0.00 0 F -ATOM 17790 O O . GLY F . 42 ? -70.340 -51.921 18.503 0.00 0 F -ATOM 16580 N N . LYS E . 108 ? -67.767 -61.284 10.850 -1.09 0 E -ATOM 17802 C CA . GLY F . 44 ? -67.898 -51.476 13.391 0.00 0 F +ATOM 16567 O O . ALA L . 105 ? -69.568 -54.789 11.531 0.00 0 L +ATOM 15821 O O . PRO L . 9 ? -70.262 -61.220 12.402 -0.14 0 L +ATOM 16572 O O . GLY L . 106 ? -70.553 -57.855 10.260 0.00 0 L +ATOM 16437 C CG2 . ILE L . 90 ? -65.688 -57.491 10.734 0.00 0 L +ATOM 17783 O O . PRO H . 41 ? -65.833 -53.679 18.849 0.00 0 H +ATOM 15822 C CB . PRO L . 9 ? -73.236 -61.025 13.774 0.00 0 L +ATOM 17788 C CA . GLY H . 42 ? -68.225 -52.507 19.443 0.00 0 H +ATOM 16461 C CZ . PHE L . 92 ? -65.320 -54.025 11.024 0.00 0 L +ATOM 17768 N NE2 . GLN H . 39 ? -61.883 -52.294 13.829 -3.45 0 H +ATOM 16438 C CD1 . ILE L . 90 ? -63.553 -57.404 13.343 0.00 0 L +ATOM 16436 C CG1 . ILE L . 90 ? -64.145 -58.463 12.434 0.00 0 L +ATOM 16586 C CD . LYS L . 108 ? -65.465 -62.077 14.972 0.00 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 16584 C CB . LYS L . 108 ? -66.734 -62.296 12.822 0.00 0 L +ATOM 17804 O O . GLY H . 44 ? -65.753 -50.439 13.587 -1.07 0 H +ATOM 17772 O O . ARG H . 40 ? -65.508 -50.523 17.650 -1.07 0 H +ATOM 17801 N N . GLY H . 44 ? -68.325 -51.313 14.776 -1.51 0 H +ATOM 17789 C C . GLY H . 42 ? -69.115 -51.770 18.463 0.00 0 H +ATOM 17790 O O . GLY H . 42 ? -70.340 -51.921 18.503 0.00 0 H +ATOM 16580 N N . LYS L . 108 ? -67.767 -61.284 10.850 -1.09 0 L +ATOM 17802 C CA . GLY H . 44 ? -67.898 -51.476 13.391 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr index 6e22f8d..d0577b2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket202_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1371 HEADER 6 - Hydrophobicity Score : 9.1818 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.5455 -HEADER 9 - Real volume (approximation) : 458.7011 +HEADER 9 - Real volume (approximation) : 448.4962 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif index 0e11971..b7fb9bf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket203_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 203: 6 - Hydrophobicity Score : 23.2500 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 232.5921 +9 - Pocket volume (Monte Carlo) : 235.1839 10 -Pocket volume (convex hull) : 6.8380 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17656 N N . THR F . 28 ? -46.674 -39.188 -3.942 -1.09 0 F -ATOM 17661 O OG1 . THR F . 28 ? -47.686 -37.305 -5.951 -1.07 0 F -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F +ATOM 17656 N N . THR H . 28 ? -46.674 -39.188 -3.942 -1.09 0 H +ATOM 17661 O OG1 . THR H . 28 ? -47.686 -37.305 -5.951 -1.07 0 H +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H ATOM 15390 O OG . SER D . 399 ? -46.567 -37.134 -8.590 0.00 0 D -ATOM 17645 C CA . TYR F . 27 ? -45.842 -41.381 -3.279 0.00 0 F -ATOM 17648 C CB . TYR F . 27 ? -47.194 -42.094 -3.312 0.00 0 F +ATOM 17645 C CA . TYR H . 27 ? -45.842 -41.381 -3.279 0.00 0 H +ATOM 17648 C CB . TYR H . 27 ? -47.194 -42.094 -3.312 0.00 0 H ATOM 13205 N NH2 . ARG D . 117 ? -50.758 -40.313 -13.853 -6.56 0 D ATOM 13204 N NH1 . ARG D . 117 ? -49.266 -38.666 -13.262 -3.03 0 D ATOM 15396 C CG1 . ILE D . 400 ? -52.901 -38.785 -10.633 0.00 0 D ATOM 15398 C CD1 . ILE D . 400 ? -53.505 -40.022 -9.990 0.00 0 D ATOM 15391 N N . ILE D . 400 ? -50.493 -36.818 -10.226 -1.09 0 D -ATOM 17686 O OG . SER F . 31 ? -50.743 -36.687 -7.113 -1.07 0 F +ATOM 17686 O OG . SER H . 31 ? -50.743 -36.687 -7.113 -1.07 0 H ATOM 15386 C CA . SER D . 399 ? -48.096 -36.388 -10.328 0.00 0 D ATOM 15075 O OD1 . ASN D . 356 ? -48.511 -44.582 -13.272 -2.69 0 D -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H ATOM 15389 C CB . SER D . 399 ? -47.706 -36.330 -8.858 0.00 0 D -ATOM 17695 C CE1 . TYR F . 32 ? -51.792 -41.229 -5.279 0.00 0 F +ATOM 17695 C CE1 . TYR H . 32 ? -51.792 -41.229 -5.279 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr index bf3fd81..c5eb955 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket203_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0228 HEADER 6 - Hydrophobicity Score : 23.2500 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 232.5921 +HEADER 9 - Real volume (approximation) : 235.1839 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif index 4117756..729a4b1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket204_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 204: 6 - Hydrophobicity Score : -19.8571 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 305.3800 +9 - Pocket volume (Monte Carlo) : 306.2958 10 -Pocket volume (convex hull) : 13.1346 11 - Charge Score : 1 12 - Local hydrophobic density Score : 10.0000 @@ -43,20 +43,20 @@ ATOM 10439 N N . ALA C . 332 ? -4.628 -37.522 -47.873 -2.19 0 ATOM 10436 C CB . PRO C . 331 ? -3.539 -36.204 -50.544 0.00 0 C ATOM 10437 C CG . PRO C . 331 ? -4.063 -34.800 -50.506 0.00 0 C ATOM 10443 C CB . ALA C . 332 ? -4.383 -37.361 -45.433 0.00 0 C -ATOM 19734 N NE . ARG G . 82 ? -0.265 -39.887 -49.771 -4.37 0 G -ATOM 19737 N NH2 . ARG G . 82 ? -0.661 -40.590 -47.614 0.00 0 G +ATOM 19734 N NE . ARG E . 82 ? -0.265 -39.887 -49.771 -4.37 0 E +ATOM 19737 N NH2 . ARG E . 82 ? -0.661 -40.590 -47.614 0.00 0 E ATOM 10440 C CA . ALA C . 332 ? -4.418 -38.291 -46.639 0.00 0 C -ATOM 19726 O OG . SER G . 81 ? 5.151 -38.768 -49.361 -5.09 0 G -ATOM 19725 C CB . SER G . 81 ? 4.248 -38.599 -50.438 0.00 0 G -ATOM 19607 O O . ASP G . 65 ? 5.166 -34.044 -47.447 -4.43 0 G -ATOM 19613 C CA . ARG G . 66 ? 4.303 -34.598 -50.071 0.00 0 G -ATOM 19735 C CZ . ARG G . 82 ? -1.077 -40.429 -48.865 0.00 0 G -ATOM 19617 C CG . ARG G . 66 ? 1.922 -34.740 -51.015 0.00 0 G -ATOM 19612 N N . ARG G . 66 ? 3.964 -33.428 -49.263 0.00 0 G -ATOM 19606 C C . ASP G . 65 ? 4.428 -33.239 -48.028 0.00 0 G -ATOM 19601 C CB . PRO G . 64 ? 1.732 -30.078 -50.913 0.00 0 G -ATOM 19604 N N . ASP G . 65 ? 3.226 -30.985 -48.128 0.00 0 G -ATOM 19608 C CB . ASP G . 65 ? 3.225 -32.320 -46.055 0.00 0 G -ATOM 19619 N NE . ARG G . 66 ? 1.033 -33.923 -53.177 -4.37 0 G -ATOM 19618 C CD . ARG G . 66 ? 1.096 -35.056 -52.255 0.00 0 G +ATOM 19726 O OG . SER E . 81 ? 5.151 -38.768 -49.361 -5.09 0 E +ATOM 19725 C CB . SER E . 81 ? 4.248 -38.599 -50.438 0.00 0 E +ATOM 19607 O O . ASP E . 65 ? 5.166 -34.044 -47.447 -4.43 0 E +ATOM 19613 C CA . ARG E . 66 ? 4.303 -34.598 -50.071 0.00 0 E +ATOM 19735 C CZ . ARG E . 82 ? -1.077 -40.429 -48.865 0.00 0 E +ATOM 19617 C CG . ARG E . 66 ? 1.922 -34.740 -51.015 0.00 0 E +ATOM 19612 N N . ARG E . 66 ? 3.964 -33.428 -49.263 0.00 0 E +ATOM 19606 C C . ASP E . 65 ? 4.428 -33.239 -48.028 0.00 0 E +ATOM 19601 C CB . PRO E . 64 ? 1.732 -30.078 -50.913 0.00 0 E +ATOM 19604 N N . ASP E . 65 ? 3.226 -30.985 -48.128 0.00 0 E +ATOM 19608 C CB . ASP E . 65 ? 3.225 -32.320 -46.055 0.00 0 E +ATOM 19619 N NE . ARG E . 66 ? 1.033 -33.923 -53.177 -4.37 0 E +ATOM 19618 C CD . ARG E . 66 ? 1.096 -35.056 -52.255 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr index 93d9854..ff1e44b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket204_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2523 HEADER 6 - Hydrophobicity Score : -19.8571 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 305.3800 +HEADER 9 - Real volume (approximation) : 306.2958 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif index 0511ec8..68e560e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket205_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 205: 6 - Hydrophobicity Score : -11.1667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 2.6667 -9 - Pocket volume (Monte Carlo) : 418.5543 +9 - Pocket volume (Monte Carlo) : 416.9742 10 -Pocket volume (convex hull) : 40.3355 11 - Charge Score : -1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr index 60f9b93..a6c48d5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket205_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.7790 HEADER 6 - Hydrophobicity Score : -11.1667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 2.6667 -HEADER 9 - Real volume (approximation) : 418.5543 +HEADER 9 - Real volume (approximation) : 416.9742 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif index 5a478b4..bcb304d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket206_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 206: 6 - Hydrophobicity Score : 6.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 199.0259 +9 - Pocket volume (Monte Carlo) : 198.6889 10 -Pocket volume (convex hull) : 5.0487 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr index f32a06a..d9e84e7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket206_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1358 HEADER 6 - Hydrophobicity Score : 6.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 199.0259 +HEADER 9 - Real volume (approximation) : 198.6889 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif index 64e19a8..9a640da 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket207_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 207: 6 - Hydrophobicity Score : 7.3846 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.4615 -9 - Pocket volume (Monte Carlo) : 621.3447 +9 - Pocket volume (Monte Carlo) : 637.7428 10 -Pocket volume (convex hull) : 165.3998 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.3333 @@ -39,7 +39,7 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H ATOM 15372 O O . ASN D . 397 ? -44.122 -34.495 -11.281 -1.07 0 D ATOM 15390 O OG . SER D . 399 ? -46.567 -37.134 -8.590 0.00 0 D ATOM 15273 N NZ . LYS D . 382 ? -44.845 -33.238 -6.314 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr index c1575d2..721f3ef 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket207_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1299 HEADER 6 - Hydrophobicity Score : 7.3846 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.4615 -HEADER 9 - Real volume (approximation) : 621.3447 +HEADER 9 - Real volume (approximation) : 637.7428 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.3333 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif index e43b296..f0642c8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket208_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 208: 6 - Hydrophobicity Score : 10.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 228.2877 +9 - Pocket volume (Monte Carlo) : 234.7595 10 -Pocket volume (convex hull) : 3.8899 11 - Charge Score : 0 12 - Local hydrophobic density Score : 9.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20193 N ND2 . ASN G . 143 ? -3.543 -40.781 -81.011 -3.45 0 G -ATOM 21880 C CG . MET H . 140 ? -10.838 -41.899 -85.298 0.00 0 H -ATOM 21882 C CE . MET H . 140 ? -10.970 -39.806 -83.493 0.00 0 H -ATOM 22230 C CG2 . THR H . 187 ? -7.586 -38.898 -85.627 0.00 0 H -ATOM 20021 O OG1 . THR G . 119 ? -2.756 -43.823 -83.835 -6.43 0 G -ATOM 21860 C CG2 . THR H . 137 ? -4.604 -47.729 -86.932 0.00 0 H -ATOM 21868 N ND2 . ASN H . 138 ? -9.972 -47.203 -83.734 -1.26 0 H -ATOM 21865 C CB . ASN H . 138 ? -9.716 -46.008 -85.829 0.00 0 H -ATOM 21858 C CB . THR H . 137 ? -5.064 -46.523 -87.760 0.00 0 H -ATOM 20022 C CG2 . THR G . 119 ? -3.283 -43.586 -86.208 0.00 0 G -ATOM 21879 C CB . MET H . 140 ? -10.085 -41.338 -86.501 0.00 0 H -ATOM 21861 N N . ASN H . 138 ? -8.430 -46.265 -87.907 0.00 0 H -ATOM 21878 O O . MET H . 140 ? -8.733 -42.161 -89.089 -3.21 0 H -ATOM 21895 O OG1 . THR H . 142 ? -4.828 -38.980 -88.480 -2.14 0 H +ATOM 20193 N ND2 . ASN E . 143 ? -3.543 -40.781 -81.011 -3.45 0 E +ATOM 21880 C CG . MET F . 140 ? -10.838 -41.899 -85.298 0.00 0 F +ATOM 21882 C CE . MET F . 140 ? -10.970 -39.806 -83.493 0.00 0 F +ATOM 22230 C CG2 . THR F . 187 ? -7.586 -38.898 -85.627 0.00 0 F +ATOM 20021 O OG1 . THR E . 119 ? -2.756 -43.823 -83.835 -6.43 0 E +ATOM 21860 C CG2 . THR F . 137 ? -4.604 -47.729 -86.932 0.00 0 F +ATOM 21868 N ND2 . ASN F . 138 ? -9.972 -47.203 -83.734 -1.26 0 F +ATOM 21865 C CB . ASN F . 138 ? -9.716 -46.008 -85.829 0.00 0 F +ATOM 21858 C CB . THR F . 137 ? -5.064 -46.523 -87.760 0.00 0 F +ATOM 20022 C CG2 . THR E . 119 ? -3.283 -43.586 -86.208 0.00 0 E +ATOM 21879 C CB . MET F . 140 ? -10.085 -41.338 -86.501 0.00 0 F +ATOM 21861 N N . ASN F . 138 ? -8.430 -46.265 -87.907 0.00 0 F +ATOM 21878 O O . MET F . 140 ? -8.733 -42.161 -89.089 -3.21 0 F +ATOM 21895 O OG1 . THR F . 142 ? -4.828 -38.980 -88.480 -2.14 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr index e9a7e59..1017015 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket208_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3575 HEADER 6 - Hydrophobicity Score : 10.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 228.2877 +HEADER 9 - Real volume (approximation) : 234.7595 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 9.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif index da6744f..0774aed 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket209_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 209: 6 - Hydrophobicity Score : -2.5714 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2857 -9 - Pocket volume (Monte Carlo) : 183.3385 +9 - Pocket volume (Monte Carlo) : 182.9977 10 -Pocket volume (convex hull) : 2.7254 11 - Charge Score : 2 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr index e378dac..f68af1e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket209_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1120 HEADER 6 - Hydrophobicity Score : -2.5714 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2857 -HEADER 9 - Real volume (approximation) : 183.3385 +HEADER 9 - Real volume (approximation) : 182.9977 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif index 94f0473..b3487ed 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket20_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 20: 6 - Hydrophobicity Score : 43.2000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 184.8191 +9 - Pocket volume (Monte Carlo) : 184.8192 10 -Pocket volume (convex hull) : 13.1192 11 - Charge Score : 0 12 - Local hydrophobic density Score : 10.0000 @@ -39,26 +39,26 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20518 C CG2 . THR G . 183 ? 9.162 -32.136 -93.469 0.00 0 G -ATOM 20374 C CB . LEU G . 165 ? 13.368 -31.244 -89.851 0.00 0 G -ATOM 22148 O OE1 . GLN H . 176 ? 11.721 -26.644 -93.048 0.00 0 H -ATOM 20516 C CB . THR G . 183 ? 9.170 -32.756 -92.089 0.00 0 G -ATOM 22192 C CA . LEU H . 182 ? 6.124 -26.523 -87.774 0.00 0 H -ATOM 20390 C CB . SER G . 167 ? 8.832 -31.155 -84.070 0.00 0 G -ATOM 22107 C CB . PHE H . 171 ? 4.955 -30.465 -83.877 0.00 0 H -ATOM 22199 N N . SER H . 183 ? 4.372 -28.152 -88.193 -2.19 0 H -ATOM 22132 C CG2 . VAL H . 174 ? 11.739 -28.518 -84.802 0.00 0 H -ATOM 22187 O O . THR H . 181 ? 8.845 -25.914 -87.479 -2.14 0 H -ATOM 22130 C CB . VAL H . 174 ? 12.241 -27.609 -85.911 0.00 0 H -ATOM 20373 O O . LEU G . 165 ? 11.248 -33.268 -88.918 -0.40 0 G -ATOM 20517 O OG1 . THR G . 183 ? 7.843 -32.686 -91.553 -5.36 0 G -ATOM 22204 O OG . SER H . 183 ? 4.043 -30.826 -89.189 0.00 0 H -ATOM 22190 C CG2 . THR H . 181 ? 8.630 -26.676 -91.081 0.00 0 H -ATOM 20377 C CD2 . LEU G . 165 ? 14.108 -28.831 -90.005 0.00 0 G -ATOM 21921 C CD1 . LEU H . 146 ? 5.497 -28.493 -92.652 0.00 0 H -ATOM 22188 C CB . THR H . 181 ? 9.621 -25.677 -90.491 0.00 0 H -ATOM 22117 O O . PRO H . 172 ? 8.371 -27.975 -83.482 0.00 0 H -ATOM 20505 O OG . SER G . 181 ? 5.240 -33.398 -87.540 -1.07 0 G -ATOM 20504 C CB . SER G . 181 ? 6.054 -33.658 -86.423 0.00 0 G -ATOM 20386 N N . SER G . 167 ? 10.163 -33.091 -84.756 0.00 0 G +ATOM 20518 C CG2 . THR E . 183 ? 9.162 -32.136 -93.469 0.00 0 E +ATOM 20374 C CB . LEU E . 165 ? 13.368 -31.244 -89.851 0.00 0 E +ATOM 22148 O OE1 . GLN F . 176 ? 11.721 -26.644 -93.048 0.00 0 F +ATOM 20516 C CB . THR E . 183 ? 9.170 -32.756 -92.089 0.00 0 E +ATOM 22192 C CA . LEU F . 182 ? 6.124 -26.523 -87.774 0.00 0 F +ATOM 20390 C CB . SER E . 167 ? 8.832 -31.155 -84.070 0.00 0 E +ATOM 22107 C CB . PHE F . 171 ? 4.955 -30.465 -83.877 0.00 0 F +ATOM 22199 N N . SER F . 183 ? 4.372 -28.152 -88.193 -2.19 0 F +ATOM 22132 C CG2 . VAL F . 174 ? 11.739 -28.518 -84.802 0.00 0 F +ATOM 22187 O O . THR F . 181 ? 8.845 -25.914 -87.479 -2.14 0 F +ATOM 22130 C CB . VAL F . 174 ? 12.241 -27.609 -85.911 0.00 0 F +ATOM 20373 O O . LEU E . 165 ? 11.248 -33.268 -88.918 -0.40 0 E +ATOM 20517 O OG1 . THR E . 183 ? 7.843 -32.686 -91.553 -5.36 0 E +ATOM 22204 O OG . SER F . 183 ? 4.043 -30.826 -89.189 0.00 0 F +ATOM 22190 C CG2 . THR F . 181 ? 8.630 -26.676 -91.081 0.00 0 F +ATOM 20377 C CD2 . LEU E . 165 ? 14.108 -28.831 -90.005 0.00 0 E +ATOM 21921 C CD1 . LEU F . 146 ? 5.497 -28.493 -92.652 0.00 0 F +ATOM 22188 C CB . THR F . 181 ? 9.621 -25.677 -90.491 0.00 0 F +ATOM 22117 O O . PRO F . 172 ? 8.371 -27.975 -83.482 0.00 0 F +ATOM 20505 O OG . SER E . 181 ? 5.240 -33.398 -87.540 -1.07 0 E +ATOM 20504 C CB . SER E . 181 ? 6.054 -33.658 -86.423 0.00 0 E +ATOM 20386 N N . SER E . 167 ? 10.163 -33.091 -84.756 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr index 40923c2..4c0d091 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket20_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1256 HEADER 6 - Hydrophobicity Score : 43.2000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 184.8191 +HEADER 9 - Real volume (approximation) : 184.8192 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/3VI4_out/pockets/pocket210_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif index eaec932..361b132 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket210_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 210: 6 - Hydrophobicity Score : 41.9286 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.1429 -9 - Pocket volume (Monte Carlo) : 446.4153 +9 - Pocket volume (Monte Carlo) : 450.3214 10 -Pocket volume (convex hull) : 58.6926 11 - Charge Score : 2 12 - Local hydrophobic density Score : 26.9286 diff --git a/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr index 4b3dc7c..27876cb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket210_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1382 HEADER 6 - Hydrophobicity Score : 41.9286 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.1429 -HEADER 9 - Real volume (approximation) : 446.4153 +HEADER 9 - Real volume (approximation) : 450.3214 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 26.9286 HEADER 12 - Number of apolar alpha sphere : 28 diff --git a/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif index 8effb23..9d22421 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket211_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 211: 6 - Hydrophobicity Score : -1.0000 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.6923 -9 - Pocket volume (Monte Carlo) : 462.1068 +9 - Pocket volume (Monte Carlo) : 457.4548 10 -Pocket volume (convex hull) : 34.5204 11 - Charge Score : 0 12 - Local hydrophobic density Score : 8.3077 diff --git a/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr index e8e40cd..a488aae 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket211_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2051 HEADER 6 - Hydrophobicity Score : -1.0000 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.6923 -HEADER 9 - Real volume (approximation) : 462.1068 +HEADER 9 - Real volume (approximation) : 457.4548 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 8.3077 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif index 9f74b83..58e2228 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket212_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 212: 6 - Hydrophobicity Score : 12.5000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.7000 -9 - Pocket volume (Monte Carlo) : 270.4711 +9 - Pocket volume (Monte Carlo) : 264.7692 10 -Pocket volume (convex hull) : 9.6504 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr index 6330ac9..74d9399 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket212_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1556 HEADER 6 - Hydrophobicity Score : 12.5000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.7000 -HEADER 9 - Real volume (approximation) : 270.4711 +HEADER 9 - Real volume (approximation) : 264.7692 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif index 3f580d9..64ee051 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket213_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 213: 6 - Hydrophobicity Score : 18.3000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3000 -9 - Pocket volume (Monte Carlo) : 561.4053 +9 - Pocket volume (Monte Carlo) : 563.0858 10 -Pocket volume (convex hull) : 21.5476 11 - Charge Score : -1 12 - Local hydrophobic density Score : 8.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22237 C CG2 . VAL H . 188 ? -11.265 -33.919 -87.994 0.00 0 H -ATOM 22061 C CD1 . LEU H . 164 ? -12.865 -31.363 -84.465 0.00 0 H -ATOM 22236 C CG1 . VAL H . 188 ? -12.905 -35.314 -89.268 0.00 0 H -ATOM 22244 C CD . PRO H . 189 ? -13.841 -37.437 -86.236 0.00 0 H -ATOM 22262 O OG1 . THR H . 192 ? -16.081 -35.625 -89.545 -2.14 0 H -ATOM 22243 C CG . PRO H . 189 ? -14.767 -38.525 -85.770 0.00 0 H -ATOM 22263 C CG2 . THR H . 192 ? -18.431 -35.084 -89.599 0.00 0 H -ATOM 22242 C CB . PRO H . 189 ? -15.226 -39.178 -87.028 0.00 0 H +ATOM 22237 C CG2 . VAL F . 188 ? -11.265 -33.919 -87.994 0.00 0 F +ATOM 22061 C CD1 . LEU F . 164 ? -12.865 -31.363 -84.465 0.00 0 F +ATOM 22236 C CG1 . VAL F . 188 ? -12.905 -35.314 -89.268 0.00 0 F +ATOM 22244 C CD . PRO F . 189 ? -13.841 -37.437 -86.236 0.00 0 F +ATOM 22262 O OG1 . THR F . 192 ? -16.081 -35.625 -89.545 -2.14 0 F +ATOM 22243 C CG . PRO F . 189 ? -14.767 -38.525 -85.770 0.00 0 F +ATOM 22263 C CG2 . THR F . 192 ? -18.431 -35.084 -89.599 0.00 0 F +ATOM 22242 C CB . PRO F . 189 ? -15.226 -39.178 -87.028 0.00 0 F ATOM 11130 C CA . GLY C . 427 ? -22.939 -32.635 -81.006 0.00 0 C ATOM 11132 O O . GLY C . 427 ? -20.992 -32.183 -79.705 0.00 0 C ATOM 8143 O O . THR C . 30 ? -19.559 -42.752 -82.419 -3.35 0 C -ATOM 22062 C CD2 . LEU H . 164 ? -11.743 -30.560 -86.555 0.00 0 H -ATOM 22313 C CG2 . VAL H . 198 ? -12.220 -31.245 -91.992 0.00 0 H -ATOM 22298 O OE1 . GLU H . 196 ? -18.069 -31.762 -89.690 -5.09 0 H -ATOM 22260 O O . THR H . 192 ? -15.849 -33.779 -92.628 0.00 0 H -ATOM 22038 N ND2 . ASN H . 160 ? -13.036 -27.207 -89.694 0.00 0 H -ATOM 22303 O O . THR H . 197 ? -14.514 -27.869 -92.289 -4.29 0 H +ATOM 22062 C CD2 . LEU F . 164 ? -11.743 -30.560 -86.555 0.00 0 F +ATOM 22313 C CG2 . VAL F . 198 ? -12.220 -31.245 -91.992 0.00 0 F +ATOM 22298 O OE1 . GLU F . 196 ? -18.069 -31.762 -89.690 -5.09 0 F +ATOM 22260 O O . THR F . 192 ? -15.849 -33.779 -92.628 0.00 0 F +ATOM 22038 N ND2 . ASN F . 160 ? -13.036 -27.207 -89.694 0.00 0 F +ATOM 22303 O O . THR F . 197 ? -14.514 -27.869 -92.289 -4.29 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr index 0553db4..931eeae 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket213_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4207 HEADER 6 - Hydrophobicity Score : 18.3000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3000 -HEADER 9 - Real volume (approximation) : 561.4053 +HEADER 9 - Real volume (approximation) : 563.0858 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif index db23e9d..07b70b6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket214_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 214: 6 - Hydrophobicity Score : 5.4167 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 548.4528 +9 - Pocket volume (Monte Carlo) : 538.1448 10 -Pocket volume (convex hull) : 72.8923 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.5385 diff --git a/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr index 6133a27..174f1d7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket214_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3160 HEADER 6 - Hydrophobicity Score : 5.4167 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 548.4528 +HEADER 9 - Real volume (approximation) : 538.1448 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.5385 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif index edb674f..e77c252 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket215_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 215: 6 - Hydrophobicity Score : 15.3750 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.2500 -9 - Pocket volume (Monte Carlo) : 326.8216 +9 - Pocket volume (Monte Carlo) : 329.6172 10 -Pocket volume (convex hull) : 9.1856 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 @@ -39,20 +39,20 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18046 C CG2 . THR F . 74 ? -47.047 -29.840 0.127 0.00 0 F -ATOM 18043 O O . THR F . 74 ? -45.020 -31.293 2.222 -1.48 0 F -ATOM 18065 O OD1 . ASN F . 77 ? -44.977 -34.624 1.375 0.00 0 F +ATOM 18046 C CG2 . THR H . 74 ? -47.047 -29.840 0.127 0.00 0 H +ATOM 18043 O O . THR H . 74 ? -45.020 -31.293 2.222 -1.48 0 H +ATOM 18065 O OD1 . ASN H . 77 ? -44.977 -34.624 1.375 0.00 0 H ATOM 15273 N NZ . LYS D . 382 ? -44.845 -33.238 -6.314 0.00 0 D ATOM 15272 C CE . LYS D . 382 ? -44.885 -31.919 -7.005 0.00 0 D -ATOM 17679 O OG1 . THR F . 30 ? -49.279 -32.680 -4.239 -1.88 0 F -ATOM 17680 C CG2 . THR F . 30 ? -49.551 -31.699 -2.081 0.00 0 F +ATOM 17679 O OG1 . THR H . 30 ? -49.279 -32.680 -4.239 -1.88 0 H +ATOM 17680 C CG2 . THR H . 30 ? -49.551 -31.699 -2.081 0.00 0 H ATOM 15281 N ND2 . ASN D . 383 ? -40.644 -30.298 -6.219 -4.54 0 D -ATOM 17647 O O . TYR F . 27 ? -45.575 -39.368 -2.017 -5.09 0 F -ATOM 18066 N ND2 . ASN F . 77 ? -43.135 -35.713 2.057 0.00 0 F -ATOM 17662 C CG2 . THR F . 28 ? -45.278 -37.415 -5.790 0.00 0 F -ATOM 17663 N N . PHE F . 29 ? -47.664 -36.669 -1.825 -2.19 0 F -ATOM 17667 C CB . PHE F . 29 ? -47.976 -35.714 0.401 0.00 0 F -ATOM 17674 N N . THR F . 30 ? -49.619 -34.716 -2.206 0.00 0 F -ATOM 17657 C CA . THR F . 28 ? -46.745 -37.753 -3.776 0.00 0 F -ATOM 17660 C CB . THR F . 28 ? -46.585 -37.000 -5.106 0.00 0 F +ATOM 17647 O O . TYR H . 27 ? -45.575 -39.368 -2.017 -5.09 0 H +ATOM 18066 N ND2 . ASN H . 77 ? -43.135 -35.713 2.057 0.00 0 H +ATOM 17662 C CG2 . THR H . 28 ? -45.278 -37.415 -5.790 0.00 0 H +ATOM 17663 N N . PHE H . 29 ? -47.664 -36.669 -1.825 -2.19 0 H +ATOM 17667 C CB . PHE H . 29 ? -47.976 -35.714 0.401 0.00 0 H +ATOM 17674 N N . THR H . 30 ? -49.619 -34.716 -2.206 0.00 0 H +ATOM 17657 C CA . THR H . 28 ? -46.745 -37.753 -3.776 0.00 0 H +ATOM 17660 C CB . THR H . 28 ? -46.585 -37.000 -5.106 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr index b408709..5dd026e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket215_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0698 HEADER 6 - Hydrophobicity Score : 15.3750 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 326.8216 +HEADER 9 - Real volume (approximation) : 329.6172 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif index 65b92cb..ef839e2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket216_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 216: 6 - Hydrophobicity Score : 8.0000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 309.0730 +9 - Pocket volume (Monte Carlo) : 311.0724 10 -Pocket volume (convex hull) : 12.0672 11 - Charge Score : -1 12 - Local hydrophobic density Score : 13.0000 @@ -39,20 +39,20 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18635 C CG . PRO F . 154 ? -48.669 -50.287 27.163 0.00 0 F -ATOM 18619 C CG . PRO F . 152 ? -50.644 -46.471 30.067 0.00 0 F -ATOM 19016 C CB . ALA F . 206 ? -46.873 -47.283 31.231 0.00 0 F -ATOM 17543 C CD2 . LEU F . 11 ? -51.187 -43.160 26.981 0.00 0 F -ATOM 18636 C CD . PRO F . 154 ? -50.055 -49.979 27.665 0.00 0 F -ATOM 17526 C CB . ALA F . 9 ? -51.169 -45.308 22.471 0.00 0 F -ATOM 17542 C CD1 . LEU F . 11 ? -53.438 -44.173 27.495 0.00 0 F -ATOM 18618 C CB . PRO F . 152 ? -52.110 -46.689 29.923 0.00 0 F -ATOM 18621 N N . GLU F . 153 ? -52.722 -49.422 29.218 -1.09 0 F -ATOM 18625 C CB . GLU F . 153 ? -53.840 -50.685 27.418 0.00 0 F -ATOM 18345 O OG . SER F . 113 ? -54.278 -46.705 21.551 0.00 0 F -ATOM 18626 C CG . GLU F . 153 ? -54.038 -51.994 26.643 0.00 0 F -ATOM 18630 N N . PRO F . 154 ? -50.633 -51.311 27.895 0.00 0 F -ATOM 18634 C CB . PRO F . 154 ? -48.589 -51.736 26.780 0.00 0 F -ATOM 18631 C CA . PRO F . 154 ? -49.691 -52.411 27.592 0.00 0 F -ATOM 18358 O OG1 . THR F . 115 ? -56.453 -45.463 25.348 -3.35 0 F +ATOM 18635 C CG . PRO H . 154 ? -48.669 -50.287 27.163 0.00 0 H +ATOM 18619 C CG . PRO H . 152 ? -50.644 -46.471 30.067 0.00 0 H +ATOM 19016 C CB . ALA H . 206 ? -46.873 -47.283 31.231 0.00 0 H +ATOM 17543 C CD2 . LEU H . 11 ? -51.187 -43.160 26.981 0.00 0 H +ATOM 18636 C CD . PRO H . 154 ? -50.055 -49.979 27.665 0.00 0 H +ATOM 17526 C CB . ALA H . 9 ? -51.169 -45.308 22.471 0.00 0 H +ATOM 17542 C CD1 . LEU H . 11 ? -53.438 -44.173 27.495 0.00 0 H +ATOM 18618 C CB . PRO H . 152 ? -52.110 -46.689 29.923 0.00 0 H +ATOM 18621 N N . GLU H . 153 ? -52.722 -49.422 29.218 -1.09 0 H +ATOM 18625 C CB . GLU H . 153 ? -53.840 -50.685 27.418 0.00 0 H +ATOM 18345 O OG . SER H . 113 ? -54.278 -46.705 21.551 0.00 0 H +ATOM 18626 C CG . GLU H . 153 ? -54.038 -51.994 26.643 0.00 0 H +ATOM 18630 N N . PRO H . 154 ? -50.633 -51.311 27.895 0.00 0 H +ATOM 18634 C CB . PRO H . 154 ? -48.589 -51.736 26.780 0.00 0 H +ATOM 18631 C CA . PRO H . 154 ? -49.691 -52.411 27.592 0.00 0 H +ATOM 18358 O OG1 . THR H . 115 ? -56.453 -45.463 25.348 -3.35 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr index 30c30e8..3b959f6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket216_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1562 HEADER 6 - Hydrophobicity Score : 8.0000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 309.0730 +HEADER 9 - Real volume (approximation) : 311.0724 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif index 86d4f4a..eff4123 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket217_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 217: 6 - Hydrophobicity Score : 11.3333 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.1667 -9 - Pocket volume (Monte Carlo) : 403.1773 +9 - Pocket volume (Monte Carlo) : 405.9776 10 -Pocket volume (convex hull) : 43.5062 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22160 C CB . ASP H . 178 ? 18.242 -18.454 -90.938 0.00 0 H -ATOM 22140 C CD2 . LEU H . 175 ? 18.038 -22.265 -86.238 0.00 0 H -ATOM 22157 C CA . ASP H . 178 ? 17.326 -19.535 -90.323 0.00 0 H -ATOM 22153 O O . SER H . 177 ? 19.445 -21.286 -90.997 0.00 0 H -ATOM 21500 O OG . SER H . 88 ? 24.441 -19.040 -83.082 -0.14 0 H -ATOM 21495 N N . SER H . 88 ? 24.742 -17.395 -81.067 0.00 0 H -ATOM 20917 C CB . PRO H . 14 ? 25.084 -12.776 -85.400 0.00 0 H -ATOM 21490 C C . THR H . 87 ? 24.634 -16.137 -80.655 0.00 0 H -ATOM 21523 O OG . SER H . 91 ? 18.817 -17.337 -79.564 -0.54 0 H -ATOM 21499 C CB . SER H . 88 ? 23.809 -19.502 -81.902 0.00 0 H -ATOM 21522 C CB . SER H . 91 ? 19.937 -17.878 -78.896 0.00 0 H -ATOM 21724 O OG . SER H . 117 ? 18.108 -15.890 -87.303 -2.95 0 H -ATOM 21715 O O . VAL H . 116 ? 20.699 -15.581 -83.649 0.00 0 H -ATOM 20918 C CG . PRO H . 14 ? 24.032 -12.656 -86.462 0.00 0 H -ATOM 22139 C CD1 . LEU H . 175 ? 15.681 -21.358 -86.119 0.00 0 H -ATOM 21730 O OG . SER H . 118 ? 22.101 -13.894 -89.703 -0.95 0 H -ATOM 21725 N N . SER H . 118 ? 20.184 -13.457 -87.766 0.00 0 H -ATOM 21723 C CB . SER H . 117 ? 18.031 -15.279 -86.025 0.00 0 H -ATOM 21712 N N . VAL H . 116 ? 18.797 -14.790 -81.214 -1.09 0 H -ATOM 21720 C CA . SER H . 117 ? 19.268 -14.426 -85.737 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 21709 C CB . THR H . 115 ? 15.550 -15.448 -80.691 0.00 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H +ATOM 22160 C CB . ASP F . 178 ? 18.242 -18.454 -90.938 0.00 0 F +ATOM 22140 C CD2 . LEU F . 175 ? 18.038 -22.265 -86.238 0.00 0 F +ATOM 22157 C CA . ASP F . 178 ? 17.326 -19.535 -90.323 0.00 0 F +ATOM 22153 O O . SER F . 177 ? 19.445 -21.286 -90.997 0.00 0 F +ATOM 21500 O OG . SER F . 88 ? 24.441 -19.040 -83.082 -0.14 0 F +ATOM 21495 N N . SER F . 88 ? 24.742 -17.395 -81.067 0.00 0 F +ATOM 20917 C CB . PRO F . 14 ? 25.084 -12.776 -85.400 0.00 0 F +ATOM 21490 C C . THR F . 87 ? 24.634 -16.137 -80.655 0.00 0 F +ATOM 21523 O OG . SER F . 91 ? 18.817 -17.337 -79.564 -0.54 0 F +ATOM 21499 C CB . SER F . 88 ? 23.809 -19.502 -81.902 0.00 0 F +ATOM 21522 C CB . SER F . 91 ? 19.937 -17.878 -78.896 0.00 0 F +ATOM 21724 O OG . SER F . 117 ? 18.108 -15.890 -87.303 -2.95 0 F +ATOM 21715 O O . VAL F . 116 ? 20.699 -15.581 -83.649 0.00 0 F +ATOM 20918 C CG . PRO F . 14 ? 24.032 -12.656 -86.462 0.00 0 F +ATOM 22139 C CD1 . LEU F . 175 ? 15.681 -21.358 -86.119 0.00 0 F +ATOM 21730 O OG . SER F . 118 ? 22.101 -13.894 -89.703 -0.95 0 F +ATOM 21725 N N . SER F . 118 ? 20.184 -13.457 -87.766 0.00 0 F +ATOM 21723 C CB . SER F . 117 ? 18.031 -15.279 -86.025 0.00 0 F +ATOM 21712 N N . VAL F . 116 ? 18.797 -14.790 -81.214 -1.09 0 F +ATOM 21720 C CA . SER F . 117 ? 19.268 -14.426 -85.737 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 21709 C CB . THR F . 115 ? 15.550 -15.448 -80.691 0.00 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr index a4f63cf..2d62438 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket217_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2135 HEADER 6 - Hydrophobicity Score : 11.3333 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.1667 -HEADER 9 - Real volume (approximation) : 403.1773 +HEADER 9 - Real volume (approximation) : 405.9776 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif index 8f55e0a..4766ed6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket218_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 218: 6 - Hydrophobicity Score : 24.7500 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 989.0657 +9 - Pocket volume (Monte Carlo) : 961.9335 10 -Pocket volume (convex hull) : 353.4522 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.2308 diff --git a/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr index 7b6c0df..fb1f01d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket218_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1509 HEADER 6 - Hydrophobicity Score : 24.7500 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 989.0657 +HEADER 9 - Real volume (approximation) : 961.9335 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.2308 HEADER 12 - Number of apolar alpha sphere : 39 diff --git a/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif index 67596a9..c5fcec2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket219_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 219: 6 - Hydrophobicity Score : 21.5714 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 282.8537 +9 - Pocket volume (Monte Carlo) : 280.2630 10 -Pocket volume (convex hull) : 3.8885 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21015 N N . PHE H . 29 ? 13.347 -3.317 -52.292 -3.70 0 H -ATOM 21026 N N . THR H . 30 ? 16.234 -2.908 -51.989 0.00 0 H -ATOM 21032 C CG2 . THR H . 30 ? 17.862 -0.492 -52.452 0.00 0 H -ATOM 21031 O OG1 . THR H . 30 ? 17.558 -1.021 -50.120 -2.28 0 H -ATOM 21418 N ND2 . ASN H . 77 ? 10.852 -0.035 -55.719 0.00 0 H -ATOM 21009 C CA . THR H . 28 ? 12.101 -3.485 -50.256 0.00 0 H -ATOM 21014 C CG2 . THR H . 28 ? 11.123 -2.705 -48.023 0.00 0 H -ATOM 20999 O O . TYR H . 27 ? 10.232 -4.045 -52.122 -1.21 0 H -ATOM 21012 C CB . THR H . 28 ? 12.385 -2.757 -48.910 0.00 0 H +ATOM 21015 N N . PHE F . 29 ? 13.347 -3.317 -52.292 -3.70 0 F +ATOM 21026 N N . THR F . 30 ? 16.234 -2.908 -51.989 0.00 0 F +ATOM 21032 C CG2 . THR F . 30 ? 17.862 -0.492 -52.452 0.00 0 F +ATOM 21031 O OG1 . THR F . 30 ? 17.558 -1.021 -50.120 -2.28 0 F +ATOM 21418 N ND2 . ASN F . 77 ? 10.852 -0.035 -55.719 0.00 0 F +ATOM 21009 C CA . THR F . 28 ? 12.101 -3.485 -50.256 0.00 0 F +ATOM 21014 C CG2 . THR F . 28 ? 11.123 -2.705 -48.023 0.00 0 F +ATOM 20999 O O . TYR F . 27 ? 10.232 -4.045 -52.122 -1.21 0 F +ATOM 21012 C CB . THR F . 28 ? 12.385 -2.757 -48.910 0.00 0 F ATOM 7435 N NZ . LYS B . 382 ? 12.995 1.467 -46.999 -4.37 0 B -ATOM 21417 O OD1 . ASN H . 77 ? 13.073 0.262 -55.720 -0.81 0 H +ATOM 21417 O OD1 . ASN F . 77 ? 13.073 0.262 -55.720 -0.81 0 F ATOM 7434 C CE . LYS B . 382 ? 13.879 2.649 -47.191 0.00 0 B -ATOM 21398 C CG2 . THR H . 74 ? 17.370 2.558 -54.583 0.00 0 H -ATOM 21019 C CB . PHE H . 29 ? 14.240 -2.515 -54.403 0.00 0 H +ATOM 21398 C CG2 . THR F . 74 ? 17.370 2.558 -54.583 0.00 0 F +ATOM 21019 C CB . PHE F . 29 ? 14.240 -2.515 -54.403 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr index 2b28657..53239ab 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket219_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0961 HEADER 6 - Hydrophobicity Score : 21.5714 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 282.8537 +HEADER 9 - Real volume (approximation) : 280.2630 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif index f4a7c73..d5fa0c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket21_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 21: 6 - Hydrophobicity Score : 29.5000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 99.3241 +9 - Pocket volume (Monte Carlo) : 96.5316 10 -Pocket volume (convex hull) : 1.6267 11 - Charge Score : 0 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr index c3ac8d8..aa95471 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket21_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6214 HEADER 6 - Hydrophobicity Score : 29.5000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 99.3241 +HEADER 9 - Real volume (approximation) : 96.5316 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif index 423e05e..17fc6c7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket220_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 220: 6 - Hydrophobicity Score : 9.8182 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.3636 -9 - Pocket volume (Monte Carlo) : 379.1405 +9 - Pocket volume (Monte Carlo) : 376.5864 10 -Pocket volume (convex hull) : 35.6884 11 - Charge Score : 1 12 - Local hydrophobic density Score : 17.5789 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21137 C CG . PRO H . 41 ? 16.830 -23.709 -76.469 0.00 0 H -ATOM 21128 N NE . ARG H . 40 ? 23.001 -22.871 -75.714 0.00 0 H -ATOM 21498 O O . SER H . 88 ? 22.667 -19.411 -78.967 -2.69 0 H -ATOM 21127 C CD . ARG H . 40 ? 22.022 -21.837 -75.341 0.00 0 H -ATOM 21521 O O . SER H . 91 ? 19.839 -19.402 -76.320 -2.14 0 H -ATOM 21522 C CB . SER H . 91 ? 19.937 -17.878 -78.896 0.00 0 H -ATOM 21523 O OG . SER H . 91 ? 18.817 -17.337 -79.564 -0.54 0 H -ATOM 21138 C CD . PRO H . 41 ? 17.679 -23.103 -75.379 0.00 0 H -ATOM 21136 C CB . PRO H . 41 ? 16.715 -25.176 -76.188 0.00 0 H -ATOM 21139 N N . GLY H . 42 ? 18.696 -26.857 -74.502 -0.42 0 H -ATOM 21119 O OE1 . GLN H . 39 ? 14.445 -22.908 -70.506 -0.95 0 H -ATOM 21535 C CG2 . VAL H . 93 ? 13.539 -18.826 -72.724 0.00 0 H -ATOM 21115 O O . GLN H . 39 ? 17.574 -21.060 -71.877 0.00 0 H -ATOM 21520 C C . SER H . 91 ? 19.482 -18.221 -76.414 0.00 0 H -ATOM 21711 C CG2 . THR H . 115 ? 14.928 -16.722 -80.124 0.00 0 H -ATOM 21133 C CA . PRO H . 41 ? 16.846 -25.272 -74.673 0.00 0 H -ATOM 22183 O OH . TYR H . 180 ? 13.787 -19.151 -83.313 -1.07 0 H -ATOM 21525 C CA . ALA H . 92 ? 18.046 -18.381 -74.429 0.00 0 H -ATOM 21529 N N . VAL H . 93 ? 16.359 -18.211 -72.717 -1.09 0 H -ATOM 21526 C C . ALA H . 92 ? 16.894 -17.638 -73.790 0.00 0 H -ATOM 21696 C CB . SER H . 113 ? 12.945 -15.837 -75.173 0.00 0 H -ATOM 21527 O O . ALA H . 92 ? 16.490 -16.583 -74.261 -1.07 0 H -ATOM 21524 N N . ALA H . 92 ? 18.599 -17.663 -75.584 0.00 0 H +ATOM 21137 C CG . PRO F . 41 ? 16.830 -23.709 -76.469 0.00 0 F +ATOM 21128 N NE . ARG F . 40 ? 23.001 -22.871 -75.714 0.00 0 F +ATOM 21498 O O . SER F . 88 ? 22.667 -19.411 -78.967 -2.69 0 F +ATOM 21127 C CD . ARG F . 40 ? 22.022 -21.837 -75.341 0.00 0 F +ATOM 21521 O O . SER F . 91 ? 19.839 -19.402 -76.320 -2.14 0 F +ATOM 21522 C CB . SER F . 91 ? 19.937 -17.878 -78.896 0.00 0 F +ATOM 21523 O OG . SER F . 91 ? 18.817 -17.337 -79.564 -0.54 0 F +ATOM 21138 C CD . PRO F . 41 ? 17.679 -23.103 -75.379 0.00 0 F +ATOM 21136 C CB . PRO F . 41 ? 16.715 -25.176 -76.188 0.00 0 F +ATOM 21139 N N . GLY F . 42 ? 18.696 -26.857 -74.502 -0.42 0 F +ATOM 21119 O OE1 . GLN F . 39 ? 14.445 -22.908 -70.506 -0.95 0 F +ATOM 21535 C CG2 . VAL F . 93 ? 13.539 -18.826 -72.724 0.00 0 F +ATOM 21115 O O . GLN F . 39 ? 17.574 -21.060 -71.877 0.00 0 F +ATOM 21520 C C . SER F . 91 ? 19.482 -18.221 -76.414 0.00 0 F +ATOM 21711 C CG2 . THR F . 115 ? 14.928 -16.722 -80.124 0.00 0 F +ATOM 21133 C CA . PRO F . 41 ? 16.846 -25.272 -74.673 0.00 0 F +ATOM 22183 O OH . TYR F . 180 ? 13.787 -19.151 -83.313 -1.07 0 F +ATOM 21525 C CA . ALA F . 92 ? 18.046 -18.381 -74.429 0.00 0 F +ATOM 21529 N N . VAL F . 93 ? 16.359 -18.211 -72.717 -1.09 0 F +ATOM 21526 C C . ALA F . 92 ? 16.894 -17.638 -73.790 0.00 0 F +ATOM 21696 C CB . SER F . 113 ? 12.945 -15.837 -75.173 0.00 0 F +ATOM 21527 O O . ALA F . 92 ? 16.490 -16.583 -74.261 -1.07 0 F +ATOM 21524 N N . ALA F . 92 ? 18.599 -17.663 -75.584 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr index b8cc7e8..fb8217a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket220_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1690 HEADER 6 - Hydrophobicity Score : 9.8182 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.3636 -HEADER 9 - Real volume (approximation) : 379.1405 +HEADER 9 - Real volume (approximation) : 376.5864 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 17.5789 HEADER 12 - Number of apolar alpha sphere : 19 diff --git a/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif index 871ce6c..731f8cb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket221_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 221: 6 - Hydrophobicity Score : 4.5000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 213.5472 +9 - Pocket volume (Monte Carlo) : 217.2523 10 -Pocket volume (convex hull) : 3.4667 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr index 5ded783..f89a51b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket221_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1384 HEADER 6 - Hydrophobicity Score : 4.5000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 213.5472 +HEADER 9 - Real volume (approximation) : 217.2523 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif index ac330be..7e4cf6f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket222_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 222: 6 - Hydrophobicity Score : 23.5000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3571 -9 - Pocket volume (Monte Carlo) : 457.9767 +9 - Pocket volume (Monte Carlo) : 453.7097 10 -Pocket volume (convex hull) : 62.9876 11 - Charge Score : 1 12 - Local hydrophobic density Score : 9.0000 @@ -39,28 +39,28 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16237 O O . GLY E . 62 ? -52.693 -60.921 -2.501 0.00 0 E -ATOM 16102 N NH2 . ARG E . 44 ? -55.184 -61.861 4.523 0.00 0 E -ATOM 16251 C CD . PRO E . 64 ? -55.355 -63.047 -1.988 0.00 0 E -ATOM 16250 C CG . PRO E . 64 ? -55.122 -64.511 -1.832 0.00 0 E -ATOM 16244 C CG2 . VAL E . 63 ? -56.342 -58.388 -2.146 0.00 0 E -ATOM 16239 C CA . VAL E . 63 ? -55.320 -60.432 -3.172 0.00 0 E -ATOM 16162 C CD2 . LEU E . 52 ? -59.070 -58.892 0.453 0.00 0 E -ATOM 16280 C CE2 . PHE E . 67 ? -59.052 -64.009 -0.259 0.00 0 E -ATOM 16281 C CZ . PHE E . 67 ? -59.725 -63.670 0.907 0.00 0 E -ATOM 16150 O O . LEU E . 51 ? -57.658 -55.393 -0.359 -2.14 0 E -ATOM 16142 C CD . ARG E . 50 ? -54.063 -56.482 4.132 0.00 0 E -ATOM 16101 N NH1 . ARG E . 44 ? -54.409 -60.007 5.641 -0.84 0 E -ATOM 16082 C CD2 . LEU E . 42 ? -58.578 -60.345 5.081 0.00 0 E -ATOM 16140 C CB . ARG E . 50 ? -56.325 -55.392 3.822 0.00 0 E -ATOM 16143 N NE . ARG E . 50 ? -53.290 -56.986 5.268 -1.09 0 E -ATOM 16146 N NH2 . ARG E . 50 ? -51.528 -57.025 6.735 0.00 0 E -ATOM 16144 C CZ . ARG E . 50 ? -52.128 -56.487 5.683 0.00 0 E -ATOM 16231 O O . SER E . 61 ? -53.300 -56.689 -3.056 0.00 0 E -ATOM 16235 C CA . GLY E . 62 ? -51.835 -59.015 -3.622 0.00 0 E -ATOM 16270 N NH2 . ARG E . 66 ? -56.431 -67.132 0.308 -1.09 0 E -ATOM 16411 C CB . ALA E . 86 ? -54.451 -66.100 5.389 0.00 0 E -ATOM 16400 O OE1 . GLU E . 84 ? -54.070 -69.552 2.070 0.00 0 E -ATOM 16236 C C . GLY E . 62 ? -52.943 -59.947 -3.198 0.00 0 E -ATOM 16418 O OD1 . ASP E . 87 ? -57.916 -66.086 3.043 -1.07 0 E +ATOM 16237 O O . GLY L . 62 ? -52.693 -60.921 -2.501 0.00 0 L +ATOM 16102 N NH2 . ARG L . 44 ? -55.184 -61.861 4.523 0.00 0 L +ATOM 16251 C CD . PRO L . 64 ? -55.355 -63.047 -1.988 0.00 0 L +ATOM 16250 C CG . PRO L . 64 ? -55.122 -64.511 -1.832 0.00 0 L +ATOM 16244 C CG2 . VAL L . 63 ? -56.342 -58.388 -2.146 0.00 0 L +ATOM 16239 C CA . VAL L . 63 ? -55.320 -60.432 -3.172 0.00 0 L +ATOM 16162 C CD2 . LEU L . 52 ? -59.070 -58.892 0.453 0.00 0 L +ATOM 16280 C CE2 . PHE L . 67 ? -59.052 -64.009 -0.259 0.00 0 L +ATOM 16281 C CZ . PHE L . 67 ? -59.725 -63.670 0.907 0.00 0 L +ATOM 16150 O O . LEU L . 51 ? -57.658 -55.393 -0.359 -2.14 0 L +ATOM 16142 C CD . ARG L . 50 ? -54.063 -56.482 4.132 0.00 0 L +ATOM 16101 N NH1 . ARG L . 44 ? -54.409 -60.007 5.641 -0.84 0 L +ATOM 16082 C CD2 . LEU L . 42 ? -58.578 -60.345 5.081 0.00 0 L +ATOM 16140 C CB . ARG L . 50 ? -56.325 -55.392 3.822 0.00 0 L +ATOM 16143 N NE . ARG L . 50 ? -53.290 -56.986 5.268 -1.09 0 L +ATOM 16146 N NH2 . ARG L . 50 ? -51.528 -57.025 6.735 0.00 0 L +ATOM 16144 C CZ . ARG L . 50 ? -52.128 -56.487 5.683 0.00 0 L +ATOM 16231 O O . SER L . 61 ? -53.300 -56.689 -3.056 0.00 0 L +ATOM 16235 C CA . GLY L . 62 ? -51.835 -59.015 -3.622 0.00 0 L +ATOM 16270 N NH2 . ARG L . 66 ? -56.431 -67.132 0.308 -1.09 0 L +ATOM 16411 C CB . ALA L . 86 ? -54.451 -66.100 5.389 0.00 0 L +ATOM 16400 O OE1 . GLU L . 84 ? -54.070 -69.552 2.070 0.00 0 L +ATOM 16236 C C . GLY L . 62 ? -52.943 -59.947 -3.198 0.00 0 L +ATOM 16418 O OD1 . ASP L . 87 ? -57.916 -66.086 3.043 -1.07 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr index f2c32bc..3162ee7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket222_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1267 HEADER 6 - Hydrophobicity Score : 23.5000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3571 -HEADER 9 - Real volume (approximation) : 457.9767 +HEADER 9 - Real volume (approximation) : 453.7097 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/3VI4_out/pockets/pocket223_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif index 7570287..03d8d7f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket223_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 223: 6 - Hydrophobicity Score : 32.0000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.9091 -9 - Pocket volume (Monte Carlo) : 303.5009 +9 - Pocket volume (Monte Carlo) : 310.0572 10 -Pocket volume (convex hull) : 23.9918 11 - Charge Score : -1 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr index eb1ae76..3b85386 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket223_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1041 HEADER 6 - Hydrophobicity Score : 32.0000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.9091 -HEADER 9 - Real volume (approximation) : 303.5009 +HEADER 9 - Real volume (approximation) : 310.0572 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 15.0000 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif index 296526e..22d17ac 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket224_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 224: 6 - Hydrophobicity Score : 19.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5789 -9 - Pocket volume (Monte Carlo) : 841.0927 +9 - Pocket volume (Monte Carlo) : 854.7332 10 -Pocket volume (convex hull) : 252.0537 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.9000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr index e7973f6..5912631 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket224_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2773 HEADER 6 - Hydrophobicity Score : 19.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5789 -HEADER 9 - Real volume (approximation) : 841.0927 +HEADER 9 - Real volume (approximation) : 854.7332 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.9000 HEADER 12 - Number of apolar alpha sphere : 20 diff --git a/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif index 8a7b1cf..9a479f0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket225_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 225: 6 - Hydrophobicity Score : 10.1667 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.4167 -9 - Pocket volume (Monte Carlo) : 377.8955 +9 - Pocket volume (Monte Carlo) : 381.2901 10 -Pocket volume (convex hull) : 37.3264 11 - Charge Score : 1 12 - Local hydrophobic density Score : 9.2727 diff --git a/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr index 0206c97..491fdd4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket225_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4042 HEADER 6 - Hydrophobicity Score : 10.1667 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.4167 -HEADER 9 - Real volume (approximation) : 377.8955 +HEADER 9 - Real volume (approximation) : 381.2901 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 9.2727 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif index f5afd72..82e5b59 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket226_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 226: 6 - Hydrophobicity Score : 20.1250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2500 -9 - Pocket volume (Monte Carlo) : 437.2466 +9 - Pocket volume (Monte Carlo) : 442.6917 10 -Pocket volume (convex hull) : 34.9383 11 - Charge Score : 0 12 - Local hydrophobic density Score : 15.7647 diff --git a/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr index 4cfe3b9..3c3d2af 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket226_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2379 HEADER 6 - Hydrophobicity Score : 20.1250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 437.2466 +HEADER 9 - Real volume (approximation) : 442.6917 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 15.7647 HEADER 12 - Number of apolar alpha sphere : 17 diff --git a/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif index ca5a860..398039f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket227_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 227: 6 - Hydrophobicity Score : 11.5000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 500.3497 +9 - Pocket volume (Monte Carlo) : 507.3692 10 -Pocket volume (convex hull) : 62.2097 11 - Charge Score : -2 12 - Local hydrophobic density Score : 1.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16252 N N . ASP E . 65 ? -56.884 -64.956 -6.054 -3.03 0 E -ATOM 16256 C CB . ASP E . 65 ? -57.543 -65.817 -8.251 0.00 0 E -ATOM 16253 C CA . ASP E . 65 ? -58.006 -65.069 -6.994 0.00 0 E -ATOM 16241 O O . VAL E . 63 ? -55.805 -61.539 -5.255 -2.95 0 E -ATOM 16258 O OD1 . ASP E . 65 ? -58.995 -64.444 -9.569 -4.43 0 E -ATOM 16234 N N . GLY E . 62 ? -52.269 -58.010 -4.576 -0.42 0 E -ATOM 16229 C CA . SER E . 61 ? -53.232 -55.944 -5.325 0.00 0 E +ATOM 16252 N N . ASP L . 65 ? -56.884 -64.956 -6.054 -3.03 0 L +ATOM 16256 C CB . ASP L . 65 ? -57.543 -65.817 -8.251 0.00 0 L +ATOM 16253 C CA . ASP L . 65 ? -58.006 -65.069 -6.994 0.00 0 L +ATOM 16241 O O . VAL L . 63 ? -55.805 -61.539 -5.255 -2.95 0 L +ATOM 16258 O OD1 . ASP L . 65 ? -58.995 -64.444 -9.569 -4.43 0 L +ATOM 16234 N N . GLY L . 62 ? -52.269 -58.010 -4.576 -0.42 0 L +ATOM 16229 C CA . SER L . 61 ? -53.232 -55.944 -5.325 0.00 0 L ATOM 13520 N NH2 . ARG D . 155 ? -54.333 -54.870 -8.058 -3.28 0 D -ATOM 16226 O O . ALA E . 60 ? -55.730 -57.188 -5.292 -1.07 0 E +ATOM 16226 O O . ALA L . 60 ? -55.730 -57.188 -5.292 -1.07 0 L ATOM 13481 N ND2 . ASN D . 151 ? -57.248 -57.254 -10.256 0.00 0 D -ATOM 16219 C CB . LEU E . 59 ? -59.076 -58.423 -7.398 0.00 0 E -ATOM 16222 C CD2 . LEU E . 59 ? -58.900 -60.725 -6.509 0.00 0 E +ATOM 16219 C CB . LEU L . 59 ? -59.076 -58.423 -7.398 0.00 0 L +ATOM 16222 C CD2 . LEU L . 59 ? -58.900 -60.725 -6.509 0.00 0 L ATOM 13456 O OD1 . ASP D . 148 ? -55.429 -62.249 -15.143 -0.14 0 D ATOM 13478 C CB . ASN D . 151 ? -57.850 -56.990 -12.583 0.00 0 D -ATOM 16221 C CD1 . LEU E . 59 ? -60.945 -60.010 -7.766 0.00 0 E +ATOM 16221 C CD1 . LEU L . 59 ? -60.945 -60.010 -7.766 0.00 0 L ATOM 13451 C CA . ASP D . 148 ? -55.516 -59.552 -15.545 0.00 0 D ATOM 13446 O O . THR D . 147 ? -58.156 -58.591 -15.638 -1.88 0 D ATOM 13448 O OG1 . THR D . 147 ? -58.707 -62.380 -16.937 -0.95 0 D @@ -66,6 +66,6 @@ ATOM 13479 C CG . ASN D . 151 ? -58.216 -56.946 -11.116 0.00 0 ATOM 13480 O OD1 . ASN D . 151 ? -59.353 -56.633 -10.754 -0.14 0 D ATOM 13489 O OE1 . GLU D . 152 ? -52.495 -55.284 -11.189 -2.95 0 D ATOM 13457 O OD2 . ASP D . 148 ? -53.227 -62.382 -15.238 -1.21 0 D -ATOM 16232 C CB . SER E . 61 ? -52.115 -54.916 -5.390 0.00 0 E +ATOM 16232 C CB . SER L . 61 ? -52.115 -54.916 -5.390 0.00 0 L ATOM 15010 C CD1 . ILE D . 348 ? -51.773 -58.375 -16.636 0.00 0 D # diff --git a/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr index 2e43e23..838c163 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket227_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1574 HEADER 6 - Hydrophobicity Score : 11.5000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 500.3497 +HEADER 9 - Real volume (approximation) : 507.3692 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif index 079df67..6593b5e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket228_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 228: 6 - Hydrophobicity Score : 10.4167 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2500 -9 - Pocket volume (Monte Carlo) : 606.8438 +9 - Pocket volume (Monte Carlo) : 592.2717 10 -Pocket volume (convex hull) : 96.1698 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.2000 @@ -39,40 +39,40 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19109 N NH1 . ARG F . 218 ? -55.492 -76.306 53.204 0.00 0 F -ATOM 18476 O O . GLY F . 132 ? -57.070 -77.096 47.891 -7.90 0 F -ATOM 18474 C CA . GLY F . 132 ? -57.288 -75.038 46.678 0.00 0 F -ATOM 19106 C CD . ARG F . 218 ? -53.131 -76.165 51.611 0.00 0 F -ATOM 19101 C CA . ARG F . 218 ? -52.383 -74.499 48.346 0.00 0 F -ATOM 17449 C CB . GLU E . 218 ? -62.396 -77.136 52.352 0.00 0 E -ATOM 17451 C CD . GLU E . 218 ? -63.576 -78.392 50.529 0.00 0 E -ATOM 17453 O OE2 . GLU E . 218 ? -62.986 -79.491 50.468 0.00 0 E -ATOM 17454 N N . CYS E . 219 ? -59.995 -77.185 53.801 -8.08 0 E -ATOM 17458 C CB . CYS E . 219 ? -58.041 -76.619 55.244 0.00 0 E -ATOM 17429 O O . ARG E . 216 ? -62.250 -71.772 53.752 0.00 0 E -ATOM 19110 N NH2 . ARG F . 218 ? -55.780 -78.512 52.627 -4.79 0 F -ATOM 17457 O O . CYS E . 219 ? -59.655 -79.806 54.863 -4.02 0 E -ATOM 17455 C CA . CYS E . 219 ? -58.689 -77.663 54.315 0.00 0 E -ATOM 17445 N N . GLU E . 218 ? -62.684 -75.365 54.036 -1.09 0 E -ATOM 17421 O O . ASN E . 215 ? -63.222 -73.600 50.847 -2.14 0 E -ATOM 17415 C CE1 . PHE E . 214 ? -60.844 -72.311 48.169 0.00 0 E -ATOM 17431 C CG . ARG E . 216 ? -63.350 -68.761 52.876 0.00 0 E -ATOM 17243 O OE2 . GLU E . 192 ? -60.880 -63.192 55.388 0.00 0 E -ATOM 17432 C CD . ARG E . 216 ? -63.992 -67.393 53.071 0.00 0 E -ATOM 17435 N NH1 . ARG E . 216 ? -64.470 -67.407 55.862 -1.26 0 E -ATOM 17232 C CE2 . TYR E . 191 ? -62.248 -65.421 50.741 0.00 0 E -ATOM 16753 C CD1 . LEU E . 130 ? -57.547 -64.362 51.569 0.00 0 E -ATOM 19102 C C . ARG F . 218 ? -52.682 -73.016 48.160 0.00 0 F -ATOM 19104 C CB . ARG F . 218 ? -52.043 -74.804 49.815 0.00 0 F -ATOM 16708 C CG . PRO E . 124 ? -58.197 -70.602 45.968 0.00 0 E -ATOM 17452 O OE1 . GLU E . 218 ? -64.044 -77.814 49.528 0.00 0 E -ATOM 18475 C C . GLY F . 132 ? -57.441 -76.540 46.855 0.00 0 F -ATOM 17413 C CD1 . PHE E . 214 ? -61.617 -72.806 47.125 0.00 0 E -ATOM 18482 O OG . SER F . 133 ? -60.564 -78.388 45.866 -4.43 0 F -ATOM 18478 C CA . SER F . 133 ? -58.141 -78.647 45.804 0.00 0 F -ATOM 18481 C CB . SER F . 133 ? -59.495 -79.016 45.185 0.00 0 F -ATOM 17417 C CZ . PHE E . 214 ? -61.226 -71.142 48.818 0.00 0 E -ATOM 16713 O O . PRO E . 125 ? -56.861 -66.740 47.566 0.00 0 E -ATOM 16707 C CB . PRO E . 124 ? -59.279 -69.722 46.490 0.00 0 E -ATOM 17234 O OH . TYR E . 191 ? -62.005 -67.472 49.573 -2.14 0 E +ATOM 19109 N NH1 . ARG H . 218 ? -55.492 -76.306 53.204 0.00 0 H +ATOM 18476 O O . GLY H . 132 ? -57.070 -77.096 47.891 -7.90 0 H +ATOM 18474 C CA . GLY H . 132 ? -57.288 -75.038 46.678 0.00 0 H +ATOM 19106 C CD . ARG H . 218 ? -53.131 -76.165 51.611 0.00 0 H +ATOM 19101 C CA . ARG H . 218 ? -52.383 -74.499 48.346 0.00 0 H +ATOM 17449 C CB . GLU L . 218 ? -62.396 -77.136 52.352 0.00 0 L +ATOM 17451 C CD . GLU L . 218 ? -63.576 -78.392 50.529 0.00 0 L +ATOM 17453 O OE2 . GLU L . 218 ? -62.986 -79.491 50.468 0.00 0 L +ATOM 17454 N N . CYS L . 219 ? -59.995 -77.185 53.801 -8.08 0 L +ATOM 17458 C CB . CYS L . 219 ? -58.041 -76.619 55.244 0.00 0 L +ATOM 17429 O O . ARG L . 216 ? -62.250 -71.772 53.752 0.00 0 L +ATOM 19110 N NH2 . ARG H . 218 ? -55.780 -78.512 52.627 -4.79 0 H +ATOM 17457 O O . CYS L . 219 ? -59.655 -79.806 54.863 -4.02 0 L +ATOM 17455 C CA . CYS L . 219 ? -58.689 -77.663 54.315 0.00 0 L +ATOM 17445 N N . GLU L . 218 ? -62.684 -75.365 54.036 -1.09 0 L +ATOM 17421 O O . ASN L . 215 ? -63.222 -73.600 50.847 -2.14 0 L +ATOM 17415 C CE1 . PHE L . 214 ? -60.844 -72.311 48.169 0.00 0 L +ATOM 17431 C CG . ARG L . 216 ? -63.350 -68.761 52.876 0.00 0 L +ATOM 17243 O OE2 . GLU L . 192 ? -60.880 -63.192 55.388 0.00 0 L +ATOM 17432 C CD . ARG L . 216 ? -63.992 -67.393 53.071 0.00 0 L +ATOM 17435 N NH1 . ARG L . 216 ? -64.470 -67.407 55.862 -1.26 0 L +ATOM 17232 C CE2 . TYR L . 191 ? -62.248 -65.421 50.741 0.00 0 L +ATOM 16753 C CD1 . LEU L . 130 ? -57.547 -64.362 51.569 0.00 0 L +ATOM 19102 C C . ARG H . 218 ? -52.682 -73.016 48.160 0.00 0 H +ATOM 19104 C CB . ARG H . 218 ? -52.043 -74.804 49.815 0.00 0 H +ATOM 16708 C CG . PRO L . 124 ? -58.197 -70.602 45.968 0.00 0 L +ATOM 17452 O OE1 . GLU L . 218 ? -64.044 -77.814 49.528 0.00 0 L +ATOM 18475 C C . GLY H . 132 ? -57.441 -76.540 46.855 0.00 0 H +ATOM 17413 C CD1 . PHE L . 214 ? -61.617 -72.806 47.125 0.00 0 L +ATOM 18482 O OG . SER H . 133 ? -60.564 -78.388 45.866 -4.43 0 H +ATOM 18478 C CA . SER H . 133 ? -58.141 -78.647 45.804 0.00 0 H +ATOM 18481 C CB . SER H . 133 ? -59.495 -79.016 45.185 0.00 0 H +ATOM 17417 C CZ . PHE L . 214 ? -61.226 -71.142 48.818 0.00 0 L +ATOM 16713 O O . PRO L . 125 ? -56.861 -66.740 47.566 0.00 0 L +ATOM 16707 C CB . PRO L . 124 ? -59.279 -69.722 46.490 0.00 0 L +ATOM 17234 O OH . TYR L . 191 ? -62.005 -67.472 49.573 -2.14 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr index a17b267..d977dc8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket228_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1977 HEADER 6 - Hydrophobicity Score : 10.4167 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2500 -HEADER 9 - Real volume (approximation) : 606.8438 +HEADER 9 - Real volume (approximation) : 592.2717 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.2000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif index d11ea39..058dea3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket229_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 229: 6 - Hydrophobicity Score : 34.0000 7 - Polarity Score : 13 8 - Amino Acid based volume Score : 5.0500 -9 - Pocket volume (Monte Carlo) : 840.5545 +9 - Pocket volume (Monte Carlo) : 838.7328 10 -Pocket volume (convex hull) : 350.5506 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.0000 @@ -39,53 +39,53 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16145 N NH1 . ARG E . 50 ? -51.557 -55.469 5.049 0.00 0 E -ATOM 18306 C CB . TRP F . 108 ? -54.702 -48.811 6.137 0.00 0 F -ATOM 16128 O OG . SER E . 48 ? -54.323 -51.304 8.455 -6.43 0 E -ATOM 18305 O O . TRP F . 108 ? -51.813 -48.351 6.758 0.00 0 F -ATOM 18302 N N . TRP F . 108 ? -53.227 -48.064 4.351 -2.61 0 F -ATOM 16132 O O . PRO E . 49 ? -56.267 -52.382 6.075 -2.14 0 E -ATOM 18264 C CD2 . TYR F . 103 ? -56.966 -47.709 -5.618 0.00 0 F -ATOM 18289 O OD2 . ASP F . 106 ? -54.034 -47.624 -3.684 -2.55 0 F +ATOM 16145 N NH1 . ARG L . 50 ? -51.557 -55.469 5.049 0.00 0 L +ATOM 18306 C CB . TRP H . 108 ? -54.702 -48.811 6.137 0.00 0 H +ATOM 16128 O OG . SER L . 48 ? -54.323 -51.304 8.455 -6.43 0 L +ATOM 18305 O O . TRP H . 108 ? -51.813 -48.351 6.758 0.00 0 H +ATOM 18302 N N . TRP H . 108 ? -53.227 -48.064 4.351 -2.61 0 H +ATOM 16132 O O . PRO L . 49 ? -56.267 -52.382 6.075 -2.14 0 L +ATOM 18264 C CD2 . TYR H . 103 ? -56.966 -47.709 -5.618 0.00 0 H +ATOM 18289 O OD2 . ASP H . 106 ? -54.034 -47.624 -3.684 -2.55 0 H ATOM 13514 C CB . ARG D . 155 ? -55.529 -49.661 -10.350 0.00 0 D -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F -ATOM 18242 C CD1 . LEU F . 100 ? -55.990 -42.016 -7.665 0.00 0 F -ATOM 17696 C CE2 . TYR F . 32 ? -53.670 -42.649 -4.772 0.00 0 F -ATOM 16140 C CB . ARG E . 50 ? -56.325 -55.392 3.822 0.00 0 E -ATOM 16142 C CD . ARG E . 50 ? -54.063 -56.482 4.132 0.00 0 E -ATOM 16150 O O . LEU E . 51 ? -57.658 -55.393 -0.359 -2.14 0 E -ATOM 16147 N N . LEU E . 51 ? -57.730 -53.402 1.695 -1.09 0 E -ATOM 17482 N ND1 . HIS F . 3 ? -45.659 -47.770 6.102 -0.17 0 F -ATOM 17486 N N . LEU F . 4 ? -47.918 -45.100 5.269 -4.37 0 F -ATOM 17472 O O . VAL F . 2 ? -46.598 -47.931 1.821 -1.62 0 F -ATOM 17648 C CB . TYR F . 27 ? -47.194 -42.094 -3.312 0.00 0 F -ATOM 18229 N NH1 . ARG F . 98 ? -50.929 -43.716 -3.075 -1.09 0 F -ATOM 17475 C CG2 . VAL F . 2 ? -47.673 -46.534 -2.196 0.00 0 F -ATOM 18230 N NH2 . ARG F . 98 ? -52.179 -45.595 -3.497 -4.37 0 F -ATOM 18266 C CE2 . TYR F . 103 ? -56.429 -48.974 -5.434 0.00 0 F -ATOM 18268 O OH . TYR F . 103 ? -56.351 -51.281 -6.023 -2.14 0 F +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H +ATOM 18242 C CD1 . LEU H . 100 ? -55.990 -42.016 -7.665 0.00 0 H +ATOM 17696 C CE2 . TYR H . 32 ? -53.670 -42.649 -4.772 0.00 0 H +ATOM 16140 C CB . ARG L . 50 ? -56.325 -55.392 3.822 0.00 0 L +ATOM 16142 C CD . ARG L . 50 ? -54.063 -56.482 4.132 0.00 0 L +ATOM 16150 O O . LEU L . 51 ? -57.658 -55.393 -0.359 -2.14 0 L +ATOM 16147 N N . LEU L . 51 ? -57.730 -53.402 1.695 -1.09 0 L +ATOM 17482 N ND1 . HIS H . 3 ? -45.659 -47.770 6.102 -0.17 0 H +ATOM 17486 N N . LEU H . 4 ? -47.918 -45.100 5.269 -4.37 0 H +ATOM 17472 O O . VAL H . 2 ? -46.598 -47.931 1.821 -1.62 0 H +ATOM 17648 C CB . TYR H . 27 ? -47.194 -42.094 -3.312 0.00 0 H +ATOM 18229 N NH1 . ARG H . 98 ? -50.929 -43.716 -3.075 -1.09 0 H +ATOM 17475 C CG2 . VAL H . 2 ? -47.673 -46.534 -2.196 0.00 0 H +ATOM 18230 N NH2 . ARG H . 98 ? -52.179 -45.595 -3.497 -4.37 0 H +ATOM 18266 C CE2 . TYR H . 103 ? -56.429 -48.974 -5.434 0.00 0 H +ATOM 18268 O OH . TYR H . 103 ? -56.351 -51.281 -6.023 -2.14 0 H ATOM 13516 C CD . ARG D . 155 ? -54.140 -51.580 -9.644 0.00 0 D ATOM 13517 N NE . ARG D . 155 ? -54.046 -52.699 -8.721 -1.09 0 D ATOM 13490 O OE2 . GLU D . 152 ? -51.896 -53.180 -10.964 -5.09 0 D -ATOM 16233 O OG . SER E . 61 ? -52.462 -53.886 -6.288 -0.81 0 E -ATOM 18296 C CD1 . TYR F . 107 ? -50.134 -49.171 0.658 0.00 0 F -ATOM 18294 C CB . TYR F . 107 ? -51.875 -47.499 1.412 0.00 0 F -ATOM 18286 C CB . ASP F . 106 ? -55.206 -49.014 -2.141 0.00 0 F -ATOM 16228 N N . SER E . 61 ? -54.522 -55.290 -5.150 -1.09 0 E -ATOM 16232 C CB . SER E . 61 ? -52.115 -54.916 -5.390 0.00 0 E -ATOM 16227 C CB . ALA E . 60 ? -57.157 -54.666 -3.644 0.00 0 E -ATOM 18301 O OH . TYR F . 107 ? -49.300 -50.643 -2.586 0.00 0 F -ATOM 16231 O O . SER E . 61 ? -53.300 -56.689 -3.056 0.00 0 E -ATOM 18298 C CE1 . TYR F . 107 ? -49.505 -49.933 -0.318 0.00 0 F -ATOM 18300 C CZ . TYR F . 107 ? -49.945 -49.868 -1.640 0.00 0 F +ATOM 16233 O OG . SER L . 61 ? -52.462 -53.886 -6.288 -0.81 0 L +ATOM 18296 C CD1 . TYR H . 107 ? -50.134 -49.171 0.658 0.00 0 H +ATOM 18294 C CB . TYR H . 107 ? -51.875 -47.499 1.412 0.00 0 H +ATOM 18286 C CB . ASP H . 106 ? -55.206 -49.014 -2.141 0.00 0 H +ATOM 16228 N N . SER L . 61 ? -54.522 -55.290 -5.150 -1.09 0 L +ATOM 16232 C CB . SER L . 61 ? -52.115 -54.916 -5.390 0.00 0 L +ATOM 16227 C CB . ALA L . 60 ? -57.157 -54.666 -3.644 0.00 0 L +ATOM 18301 O OH . TYR H . 107 ? -49.300 -50.643 -2.586 0.00 0 H +ATOM 16231 O O . SER L . 61 ? -53.300 -56.689 -3.056 0.00 0 L +ATOM 18298 C CE1 . TYR H . 107 ? -49.505 -49.933 -0.318 0.00 0 H +ATOM 18300 C CZ . TYR H . 107 ? -49.945 -49.868 -1.640 0.00 0 H ATOM 13513 O O . ARG D . 155 ? -56.786 -46.683 -10.580 -5.76 0 D -ATOM 18261 C CB . TYR F . 103 ? -58.553 -46.119 -6.745 0.00 0 F +ATOM 18261 C CB . TYR H . 103 ? -58.553 -46.119 -6.745 0.00 0 H ATOM 13526 C CG1 . ILE D . 156 ? -53.493 -47.244 -13.491 0.00 0 D -ATOM 18285 O O . ASP F . 106 ? -54.229 -50.285 0.589 0.00 0 F -ATOM 18308 C CD1 . TRP F . 108 ? -56.333 -49.189 4.143 0.00 0 F -ATOM 16141 C CG . ARG E . 50 ? -55.018 -55.386 4.590 0.00 0 E -ATOM 16137 C CA . ARG E . 50 ? -57.080 -54.079 3.937 0.00 0 E -ATOM 18291 C CA . TYR F . 107 ? -53.153 -48.124 1.931 0.00 0 F -ATOM 16151 C CB . LEU E . 51 ? -58.165 -52.339 -0.494 0.00 0 E -ATOM 18299 C CE2 . TYR F . 107 ? -51.013 -49.046 -1.990 0.00 0 F +ATOM 18285 O O . ASP H . 106 ? -54.229 -50.285 0.589 0.00 0 H +ATOM 18308 C CD1 . TRP H . 108 ? -56.333 -49.189 4.143 0.00 0 H +ATOM 16141 C CG . ARG L . 50 ? -55.018 -55.386 4.590 0.00 0 L +ATOM 16137 C CA . ARG L . 50 ? -57.080 -54.079 3.937 0.00 0 L +ATOM 18291 C CA . TYR H . 107 ? -53.153 -48.124 1.931 0.00 0 H +ATOM 16151 C CB . LEU L . 51 ? -58.165 -52.339 -0.494 0.00 0 L +ATOM 18299 C CE2 . TYR H . 107 ? -51.013 -49.046 -1.990 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr index f700242..ae96c2b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket229_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0901 HEADER 6 - Hydrophobicity Score : 34.0000 HEADER 7 - Polarity Score : 13 HEADER 8 - Volume Score : 5.0500 -HEADER 9 - Real volume (approximation) : 840.5545 +HEADER 9 - Real volume (approximation) : 838.7328 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif index ed8a6cf..ab5edf8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket22_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 22: 6 - Hydrophobicity Score : -0.6667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.1667 -9 - Pocket volume (Monte Carlo) : 237.2463 +9 - Pocket volume (Monte Carlo) : 238.0400 10 -Pocket volume (convex hull) : 5.5666 11 - Charge Score : 2 12 - Local hydrophobic density Score : 4.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr index 43f09b7..9bc961f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket22_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6086 HEADER 6 - Hydrophobicity Score : -0.6667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.1667 -HEADER 9 - Real volume (approximation) : 237.2463 +HEADER 9 - Real volume (approximation) : 238.0400 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif index b54da08..589d70b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket230_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 230: 6 - Hydrophobicity Score : 33.1765 7 - Polarity Score : 11 8 - Amino Acid based volume Score : 5.1176 -9 - Pocket volume (Monte Carlo) : 473.0923 +9 - Pocket volume (Monte Carlo) : 490.6863 10 -Pocket volume (convex hull) : 48.9885 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.6667 @@ -40,28 +40,28 @@ _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id ATOM 5689 C CG2 . ILE B . 156 ? 13.352 -13.977 -40.246 0.00 0 B -ATOM 21608 C CD2 . LEU H . 102 ? 17.527 -16.045 -43.655 0.00 0 H +ATOM 21608 C CD2 . LEU F . 102 ? 17.527 -16.045 -43.655 0.00 0 F ATOM 5376 O O . GLU B . 119 ? 18.555 -11.961 -42.010 -5.36 0 B ATOM 5686 O O . ILE B . 156 ? 16.125 -15.336 -40.422 -3.21 0 B ATOM 7560 C CD1 . ILE B . 400 ? 15.834 -9.409 -44.206 0.00 0 B -ATOM 21594 C CD1 . LEU H . 100 ? 16.676 -12.945 -47.191 0.00 0 H -ATOM 21050 O OH . TYR H . 32 ? 13.073 -11.192 -47.720 0.00 0 H +ATOM 21594 C CD1 . LEU F . 100 ? 16.676 -12.945 -47.191 0.00 0 F +ATOM 21050 O OH . TYR F . 32 ? 13.073 -11.192 -47.720 0.00 0 F ATOM 7237 O OD1 . ASN B . 356 ? 9.103 -10.251 -40.742 0.00 0 B ATOM 5367 N NH2 . ARG B . 117 ? 13.629 -7.764 -40.531 -2.19 0 B ATOM 5688 C CG1 . ILE B . 156 ? 11.609 -15.498 -41.179 0.00 0 B -ATOM 21582 N NH2 . ARG H . 98 ? 11.025 -12.632 -50.802 0.00 0 H -ATOM 21641 O OD2 . ASP H . 106 ? 12.443 -15.272 -50.779 -1.07 0 H +ATOM 21582 N NH2 . ARG F . 98 ? 11.025 -12.632 -50.802 0.00 0 F +ATOM 21641 O OD2 . ASP F . 106 ? 12.443 -15.272 -50.779 -1.07 0 F ATOM 5677 C CG . ARG B . 155 ? 10.897 -18.103 -45.221 0.00 0 B ATOM 5675 O O . ARG B . 155 ? 13.870 -16.810 -44.127 -4.29 0 B ATOM 5684 C CA . ILE B . 156 ? 14.068 -16.128 -41.403 0.00 0 B -ATOM 21618 C CE2 . TYR H . 103 ? 12.331 -17.801 -48.936 0.00 0 H -ATOM 21651 C CE2 . TYR H . 107 ? 8.047 -15.021 -52.472 0.00 0 H -ATOM 21653 O OH . TYR H . 107 ? 5.665 -15.115 -52.112 -2.28 0 H -ATOM 20827 C CG2 . VAL H . 2 ? 6.944 -10.224 -51.704 0.00 0 H -ATOM 21616 C CD2 . TYR H . 103 ? 13.603 -17.275 -48.755 0.00 0 H +ATOM 21618 C CE2 . TYR F . 103 ? 12.331 -17.801 -48.936 0.00 0 F +ATOM 21651 C CE2 . TYR F . 107 ? 8.047 -15.021 -52.472 0.00 0 F +ATOM 21653 O OH . TYR F . 107 ? 5.665 -15.115 -52.112 -2.28 0 F +ATOM 20827 C CG2 . VAL F . 2 ? 6.944 -10.224 -51.704 0.00 0 F +ATOM 21616 C CD2 . TYR F . 103 ? 13.603 -17.275 -48.755 0.00 0 F ATOM 5678 C CD . ARG B . 155 ? 9.482 -18.578 -45.500 0.00 0 B -ATOM 19585 O OG . SER G . 61 ? 6.269 -19.573 -48.803 -6.83 0 G -ATOM 21620 O OH . TYR H . 103 ? 10.761 -19.566 -48.663 -2.14 0 H +ATOM 19585 O OG . SER E . 61 ? 6.269 -19.573 -48.803 -6.83 0 E +ATOM 21620 O OH . TYR F . 103 ? 10.761 -19.566 -48.663 -2.14 0 F ATOM 5652 O OE2 . GLU B . 152 ? 7.305 -18.328 -43.129 0.00 0 B ATOM 7204 C CG2 . ILE B . 352 ? 6.432 -13.723 -40.657 0.00 0 B ATOM 5690 C CD1 . ILE B . 156 ? 10.422 -15.232 -40.264 0.00 0 B diff --git a/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr index 6befc1a..aa3b262 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket230_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1237 HEADER 6 - Hydrophobicity Score : 33.1765 HEADER 7 - Polarity Score : 11 HEADER 8 - Volume Score : 5.1176 -HEADER 9 - Real volume (approximation) : 473.0923 +HEADER 9 - Real volume (approximation) : 490.6863 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.6667 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif index d549d28..1bcfa0e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket231_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 231: 6 - Hydrophobicity Score : 8.2857 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 1092.2665 +9 - Pocket volume (Monte Carlo) : 1086.6255 10 -Pocket volume (convex hull) : 405.9090 11 - Charge Score : -2 12 - Local hydrophobic density Score : 35.9524 @@ -39,53 +39,53 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19749 C CB . GLU G . 84 ? -0.572 -34.948 -58.525 0.00 0 G +ATOM 19749 C CB . GLU E . 84 ? -0.572 -34.948 -58.525 0.00 0 E ATOM 10173 N N . GLY C . 298 ? -7.888 -34.103 -58.590 -1.26 0 C -ATOM 19759 N N . ALA G . 86 ? 0.206 -32.489 -61.402 -1.09 0 G -ATOM 19758 C CB . ALA G . 85 ? -1.498 -34.353 -63.522 0.00 0 G -ATOM 19763 C CB . ALA G . 86 ? -0.030 -30.605 -59.870 0.00 0 G -ATOM 19753 O OE2 . GLU G . 84 ? -1.177 -33.229 -56.456 0.00 0 G +ATOM 19759 N N . ALA E . 86 ? 0.206 -32.489 -61.402 -1.09 0 E +ATOM 19758 C CB . ALA E . 85 ? -1.498 -34.353 -63.522 0.00 0 E +ATOM 19763 C CB . ALA E . 86 ? -0.030 -30.605 -59.870 0.00 0 E +ATOM 19753 O OE2 . GLU E . 84 ? -1.177 -33.229 -56.456 0.00 0 E ATOM 10166 C CA . ASP C . 297 ? -8.611 -31.971 -57.640 0.00 0 C ATOM 10169 C CB . ASP C . 297 ? -8.250 -31.999 -56.146 0.00 0 C -ATOM 19750 C CG . GLU G . 84 ? -1.212 -35.467 -57.256 0.00 0 G -ATOM 19222 O O . GLY G . 16 ? 1.293 -42.706 -54.970 -3.35 0 G -ATOM 19736 N NH1 . ARG G . 82 ? -2.299 -40.825 -49.204 0.00 0 G -ATOM 19732 C CG . ARG G . 82 ? 0.562 -39.967 -52.089 0.00 0 G -ATOM 19733 C CD . ARG G . 82 ? -0.612 -39.655 -51.175 0.00 0 G -ATOM 19220 C CA . GLY G . 16 ? -0.045 -42.338 -56.914 0.00 0 G -ATOM 19731 C CB . ARG G . 82 ? 0.579 -39.118 -53.354 0.00 0 G +ATOM 19750 C CG . GLU E . 84 ? -1.212 -35.467 -57.256 0.00 0 E +ATOM 19222 O O . GLY E . 16 ? 1.293 -42.706 -54.970 -3.35 0 E +ATOM 19736 N NH1 . ARG E . 82 ? -2.299 -40.825 -49.204 0.00 0 E +ATOM 19732 C CG . ARG E . 82 ? 0.562 -39.967 -52.089 0.00 0 E +ATOM 19733 C CD . ARG E . 82 ? -0.612 -39.655 -51.175 0.00 0 E +ATOM 19220 C CA . GLY E . 16 ? -0.045 -42.338 -56.914 0.00 0 E +ATOM 19731 C CB . ARG E . 82 ? 0.579 -39.118 -53.354 0.00 0 E ATOM 10428 N ND1 . HIS C . 330 ? -8.618 -32.542 -48.612 -4.37 0 C ATOM 10438 C CD . PRO C . 331 ? -5.559 -34.858 -50.606 0.00 0 C ATOM 10416 O O . GLN C . 329 ? -10.126 -35.415 -51.647 -2.14 0 C ATOM 10172 O OD2 . ASP C . 297 ? -9.895 -31.467 -54.495 -2.28 0 C -ATOM 19734 N NE . ARG G . 82 ? -0.265 -39.887 -49.771 -4.37 0 G +ATOM 19734 N NE . ARG E . 82 ? -0.265 -39.887 -49.771 -4.37 0 E ATOM 10174 C CA . GLY C . 298 ? -8.094 -35.412 -59.215 0.00 0 C -ATOM 19219 N N . GLY G . 16 ? 0.278 -41.770 -58.219 0.00 0 G -ATOM 19215 O O . PRO G . 15 ? -1.481 -42.680 -59.320 -0.14 0 G -ATOM 19735 C CZ . ARG G . 82 ? -1.077 -40.429 -48.865 0.00 0 G +ATOM 19219 N N . GLY E . 16 ? 0.278 -41.770 -58.219 0.00 0 E +ATOM 19215 O O . PRO E . 15 ? -1.481 -42.680 -59.320 -0.14 0 E +ATOM 19735 C CZ . ARG E . 82 ? -1.077 -40.429 -48.865 0.00 0 E ATOM 10435 O O . PRO C . 331 ? -4.141 -39.221 -49.272 0.00 0 C ATOM 10003 O OH . TYR C . 274 ? -9.025 -43.108 -47.566 0.00 0 C ATOM 10442 O O . ALA C . 332 ? -5.181 -40.425 -45.825 0.00 0 C ATOM 10170 C CG . ASP C . 297 ? -9.437 -32.354 -55.245 0.00 0 C -ATOM 19754 N N . ALA G . 85 ? -0.391 -35.133 -61.489 -0.84 0 G -ATOM 19746 C CA . GLU G . 84 ? 0.196 -36.006 -59.317 0.00 0 G -ATOM 19741 O O . VAL G . 83 ? 0.858 -38.645 -58.729 -1.07 0 G -ATOM 19216 C CB . PRO G . 15 ? -1.055 -40.824 -61.462 0.00 0 G -ATOM 19214 C C . PRO G . 15 ? -0.446 -42.006 -59.313 0.00 0 G -ATOM 19730 O O . ARG G . 82 ? 1.028 -37.473 -55.572 -1.07 0 G +ATOM 19754 N N . ALA E . 85 ? -0.391 -35.133 -61.489 -0.84 0 E +ATOM 19746 C CA . GLU E . 84 ? 0.196 -36.006 -59.317 0.00 0 E +ATOM 19741 O O . VAL E . 83 ? 0.858 -38.645 -58.729 -1.07 0 E +ATOM 19216 C CB . PRO E . 15 ? -1.055 -40.824 -61.462 0.00 0 E +ATOM 19214 C C . PRO E . 15 ? -0.446 -42.006 -59.313 0.00 0 E +ATOM 19730 O O . ARG E . 82 ? 1.028 -37.473 -55.572 -1.07 0 E ATOM 9740 O O . PHE C . 240 ? -9.005 -44.469 -51.559 -2.55 0 C ATOM 9755 C CA . GLY C . 242 ? -4.247 -44.582 -54.688 0.00 0 C ATOM 9756 C C . GLY C . 242 ? -3.731 -45.384 -55.869 0.00 0 C ATOM 9761 O O . ASP C . 243 ? -5.397 -45.649 -59.014 -2.55 0 C ATOM 9733 C CG . GLU C . 239 ? -8.540 -44.546 -57.604 0.00 0 C -ATOM 19752 O OE1 . GLU G . 84 ? -1.172 -34.841 -54.963 -4.29 0 G +ATOM 19752 O OE1 . GLU E . 84 ? -1.172 -34.841 -54.963 -4.29 0 E ATOM 9754 N N . GLY C . 242 ? -5.102 -45.353 -53.790 -2.19 0 C ATOM 9749 C CA . SER C . 241 ? -7.264 -46.151 -52.974 0.00 0 C ATOM 10184 C CD2 . LEU C . 299 ? -7.246 -38.193 -54.320 0.00 0 C ATOM 10436 C CB . PRO C . 331 ? -3.539 -36.204 -50.544 0.00 0 C ATOM 10433 C CA . PRO C . 331 ? -4.740 -37.139 -50.296 0.00 0 C ATOM 10445 C CA . GLY C . 333 ? -7.792 -40.092 -46.844 0.00 0 C -ATOM 19751 C CD . GLU G . 84 ? -1.190 -34.439 -56.146 0.00 0 G +ATOM 19751 C CD . GLU E . 84 ? -1.190 -34.439 -56.146 0.00 0 E ATOM 9751 O O . SER C . 241 ? -6.951 -44.563 -54.755 -4.29 0 C ATOM 9731 O O . GLU C . 239 ? -11.090 -42.618 -55.585 0.00 0 C ATOM 10182 C CG . LEU C . 299 ? -7.735 -36.822 -54.773 0.00 0 C diff --git a/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr index 724d23b..99a02e7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket231_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2399 HEADER 6 - Hydrophobicity Score : 8.2857 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 1092.2665 +HEADER 9 - Real volume (approximation) : 1086.6255 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 35.9524 HEADER 12 - Number of apolar alpha sphere : 42 diff --git a/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif index 8d0c558..789fa3f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket232_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 232: 6 - Hydrophobicity Score : 24.1379 7 - Polarity Score : 16 8 - Amino Acid based volume Score : 4.5862 -9 - Pocket volume (Monte Carlo) : 1903.8927 +9 - Pocket volume (Monte Carlo) : 1888.2666 10 -Pocket volume (convex hull) : 1497.5448 11 - Charge Score : 6 12 - Local hydrophobic density Score : 35.9512 diff --git a/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr index 06fb84c..eed1daa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket232_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5369 HEADER 6 - Hydrophobicity Score : 24.1379 HEADER 7 - Polarity Score : 16 HEADER 8 - Volume Score : 4.5862 -HEADER 9 - Real volume (approximation) : 1903.8927 +HEADER 9 - Real volume (approximation) : 1888.2666 HEADER 10 - Charge Score : 6 HEADER 11 - Local hydrophobic density Score : 35.9512 HEADER 12 - Number of apolar alpha sphere : 82 diff --git a/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif index 7c02122..4c926a7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket233_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 233: 6 - Hydrophobicity Score : 13.8571 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.4286 -9 - Pocket volume (Monte Carlo) : 515.8975 +9 - Pocket volume (Monte Carlo) : 514.5710 10 -Pocket volume (convex hull) : 46.7909 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 @@ -39,29 +39,29 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22459 N NE . ARG H . 218 ? -8.092 -36.231-107.239 -4.79 0 H -ATOM 22458 C CD . ARG H . 218 ? -6.791 -35.823-106.722 0.00 0 H -ATOM 20811 S SG . CYS G . 219 ? -3.836 -41.470-110.855 0.00 0 G -ATOM 22461 N NH1 . ARG H . 218 ? -7.714 -35.427-109.367 0.00 0 H -ATOM 22460 C CZ . ARG H . 218 ? -8.506 -36.031-108.486 0.00 0 H -ATOM 22462 N NH2 . ARG H . 218 ? -9.713 -36.443-108.855 0.00 0 H -ATOM 22457 C CG . ARG H . 218 ? -6.654 -36.214-105.270 0.00 0 H -ATOM 20800 O O . GLU G . 218 ? -0.736 -42.507-107.934 -4.29 0 G -ATOM 20808 C C . CYS G . 219 ? -4.198 -44.189-109.027 0.00 0 G -ATOM 20807 C CA . CYS G . 219 ? -2.881 -43.473-109.266 0.00 0 G -ATOM 21828 O O . GLY H . 132 ? -3.465 -41.209-101.776 -0.95 0 H -ATOM 20773 O O . ASN G . 215 ? 2.627 -42.384-105.436 -1.07 0 G -ATOM 20767 C CE1 . PHE G . 214 ? 1.344 -39.634-102.736 0.00 0 G -ATOM 22455 O O . ARG H . 218 ? -3.228 -35.381-102.518 -7.90 0 H -ATOM 21826 C CA . GLY H . 132 ? -2.066 -40.041-100.211 0.00 0 H -ATOM 22453 C CA . ARG H . 218 ? -5.561 -35.547-103.073 0.00 0 H -ATOM 20802 C CG . GLU G . 218 ? -0.745 -45.701-106.161 0.00 0 G -ATOM 20805 O OE2 . GLU G . 218 ? -1.674 -46.752-104.257 -1.62 0 G -ATOM 20765 C CD1 . PHE G . 214 ? 1.825 -40.412-101.674 0.00 0 G -ATOM 21834 O OG . SER H . 133 ? -2.921 -44.246-100.436 -0.14 0 H -ATOM 20770 N N . ASN G . 215 ? 3.683 -43.322-102.878 0.00 0 G -ATOM 20756 O O . SER G . 213 ? 2.209 -44.453 -98.795 -4.02 0 G -ATOM 20804 O OE1 . GLU G . 218 ? 0.483 -46.317-104.234 -4.02 0 G -ATOM 20801 C CB . GLU G . 218 ? 0.534 -45.007-106.580 0.00 0 G -ATOM 20803 C CD . GLU G . 218 ? -0.638 -46.301-104.786 0.00 0 G +ATOM 22459 N NE . ARG F . 218 ? -8.092 -36.231-107.239 -4.79 0 F +ATOM 22458 C CD . ARG F . 218 ? -6.791 -35.823-106.722 0.00 0 F +ATOM 20811 S SG . CYS E . 219 ? -3.836 -41.470-110.855 0.00 0 E +ATOM 22461 N NH1 . ARG F . 218 ? -7.714 -35.427-109.367 0.00 0 F +ATOM 22460 C CZ . ARG F . 218 ? -8.506 -36.031-108.486 0.00 0 F +ATOM 22462 N NH2 . ARG F . 218 ? -9.713 -36.443-108.855 0.00 0 F +ATOM 22457 C CG . ARG F . 218 ? -6.654 -36.214-105.270 0.00 0 F +ATOM 20800 O O . GLU E . 218 ? -0.736 -42.507-107.934 -4.29 0 E +ATOM 20808 C C . CYS E . 219 ? -4.198 -44.189-109.027 0.00 0 E +ATOM 20807 C CA . CYS E . 219 ? -2.881 -43.473-109.266 0.00 0 E +ATOM 21828 O O . GLY F . 132 ? -3.465 -41.209-101.776 -0.95 0 F +ATOM 20773 O O . ASN E . 215 ? 2.627 -42.384-105.436 -1.07 0 E +ATOM 20767 C CE1 . PHE E . 214 ? 1.344 -39.634-102.736 0.00 0 E +ATOM 22455 O O . ARG F . 218 ? -3.228 -35.381-102.518 -7.90 0 F +ATOM 21826 C CA . GLY F . 132 ? -2.066 -40.041-100.211 0.00 0 F +ATOM 22453 C CA . ARG F . 218 ? -5.561 -35.547-103.073 0.00 0 F +ATOM 20802 C CG . GLU E . 218 ? -0.745 -45.701-106.161 0.00 0 E +ATOM 20805 O OE2 . GLU E . 218 ? -1.674 -46.752-104.257 -1.62 0 E +ATOM 20765 C CD1 . PHE E . 214 ? 1.825 -40.412-101.674 0.00 0 E +ATOM 21834 O OG . SER F . 133 ? -2.921 -44.246-100.436 -0.14 0 F +ATOM 20770 N N . ASN E . 215 ? 3.683 -43.322-102.878 0.00 0 E +ATOM 20756 O O . SER E . 213 ? 2.209 -44.453 -98.795 -4.02 0 E +ATOM 20804 O OE1 . GLU E . 218 ? 0.483 -46.317-104.234 -4.02 0 E +ATOM 20801 C CB . GLU E . 218 ? 0.534 -45.007-106.580 0.00 0 E +ATOM 20803 C CD . GLU E . 218 ? -0.638 -46.301-104.786 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr index 42943dd..b7b589d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket233_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2267 HEADER 6 - Hydrophobicity Score : 13.8571 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.4286 -HEADER 9 - Real volume (approximation) : 515.8975 +HEADER 9 - Real volume (approximation) : 514.5710 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif index 557c816..d3bae5b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket234_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 234: 6 - Hydrophobicity Score : -4.8462 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.3846 -9 - Pocket volume (Monte Carlo) : 695.3926 +9 - Pocket volume (Monte Carlo) : 693.8088 10 -Pocket volume (convex hull) : 112.8188 11 - Charge Score : -4 12 - Local hydrophobic density Score : 1.0000 @@ -46,21 +46,21 @@ ATOM 14807 C CE1 . PHE D . 321 ? -33.502 -57.353 -33.607 0.00 0 ATOM 9647 O OD1 . ASP C . 227 ? -28.691 -63.769 -39.847 -3.21 0 C ATOM 14079 O OG . SER D . 227 ? -34.566 -61.377 -37.477 -2.14 0 D ATOM 14078 C CB . SER D . 227 ? -34.590 -61.807 -38.823 0.00 0 D -ATOM 22474 N N . GLY I . 2 ? -32.863 -65.723 -39.102 -1.09 0 I +ATOM 22474 N N . GLY G . 2 ? -32.863 -65.723 -39.102 -1.09 0 G ATOM 9620 O OG . SER C . 224 ? -25.750 -65.320 -36.195 -0.14 0 C ATOM 14797 O OE1 . GLU D . 320 ? -32.398 -61.292 -31.154 0.00 0 D -ATOM 22463 N N . ARG I . 1 ? -30.786 -67.319 -36.521 -0.84 0 I +ATOM 22463 N N . ARG G . 1 ? -30.786 -67.319 -36.521 -0.84 0 G ATOM 9645 C CB . ASP C . 227 ? -28.867 -61.405 -40.187 0.00 0 C ATOM 9656 O OD2 . ASP C . 228 ? -32.137 -59.546 -39.844 -0.54 0 C ATOM 14809 C CZ . PHE D . 321 ? -33.792 -58.703 -33.471 0.00 0 D -ATOM 22464 C CA . ARG I . 1 ? -30.988 -66.617 -37.825 0.00 0 I -ATOM 22477 O O . GLY I . 2 ? -35.051 -64.742 -37.575 -2.95 0 I +ATOM 22464 C CA . ARG G . 1 ? -30.988 -66.617 -37.825 0.00 0 G +ATOM 22477 O O . GLY G . 2 ? -35.051 -64.742 -37.575 -2.95 0 G ATOM 14320 O OD2 . ASP D . 259 ? -38.410 -63.578 -30.630 -6.83 0 D ATOM 13349 C CB . SER D . 134 ? -39.598 -65.491 -33.150 0.00 0 D -ATOM 22489 O O . ASN I . 4 ? -35.737 -68.374 -33.760 0.00 0 I -ATOM 22486 N N . ASN I . 4 ? -36.931 -67.916 -36.268 0.00 0 I +ATOM 22489 O O . ASN G . 4 ? -35.737 -68.374 -33.760 0.00 0 G +ATOM 22486 N N . ASN G . 4 ? -36.931 -67.916 -36.268 0.00 0 G ATOM 14798 O OE2 . GLU D . 320 ? -32.607 -63.000 -29.787 0.00 0 D -ATOM 22466 O O . ARG I . 1 ? -33.208 -67.539 -37.821 -1.07 0 I +ATOM 22466 O O . ARG G . 1 ? -33.208 -67.539 -37.821 -1.07 0 G ATOM 9625 C CB . ILE C . 225 ? -24.101 -60.153 -34.780 0.00 0 C ATOM 9627 C CG2 . ILE C . 225 ? -23.940 -61.404 -33.917 0.00 0 C ATOM 14793 O O . GLU D . 320 ? -31.366 -56.780 -29.010 0.00 0 D @@ -70,6 +70,6 @@ ATOM 13350 O OG . SER D . 134 ? -40.132 -64.656 -34.189 0.00 0 ATOM 14808 C CE2 . PHE D . 321 ? -34.473 -59.162 -32.353 0.00 0 D ATOM 9622 C CA . ILE C . 225 ? -25.048 -60.439 -35.974 0.00 0 C ATOM 14325 C CB . ALA D . 260 ? -37.932 -59.784 -34.778 0.00 0 D -ATOM 22484 O OD1 . ASP I . 3 ? -40.040 -64.523 -36.614 0.00 0 I +ATOM 22484 O OD1 . ASP G . 3 ? -40.040 -64.523 -36.614 0.00 0 G ATOM 14077 O O . SER D . 227 ? -37.762 -60.998 -37.955 -2.14 0 D # diff --git a/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr index ed51bd4..4146f01 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket234_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1791 HEADER 6 - Hydrophobicity Score : -4.8462 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.3846 -HEADER 9 - Real volume (approximation) : 695.3926 +HEADER 9 - Real volume (approximation) : 693.8088 HEADER 10 - Charge Score : -4 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif index f7211f6..8dbaeb0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket235_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 235: 6 - Hydrophobicity Score : 23.3077 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5385 -9 - Pocket volume (Monte Carlo) : 627.4589 +9 - Pocket volume (Monte Carlo) : 610.3021 10 -Pocket volume (convex hull) : 110.5242 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr index ed7f61c..7512ecc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket235_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4166 HEADER 6 - Hydrophobicity Score : 23.3077 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5385 -HEADER 9 - Real volume (approximation) : 627.4589 +HEADER 9 - Real volume (approximation) : 610.3021 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 10 diff --git a/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif index 7013494..a92aa96 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket236_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 236: 6 - Hydrophobicity Score : -10.7333 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.4000 -9 - Pocket volume (Monte Carlo) : 882.1006 +9 - Pocket volume (Monte Carlo) : 897.3597 10 -Pocket volume (convex hull) : 230.4792 11 - Charge Score : -1 12 - Local hydrophobic density Score : 20.0000 @@ -42,46 +42,46 @@ _atom_site.auth_asym_id ATOM 9771 C CG . ASP C . 244 ? -4.913 -47.242 -63.446 0.00 0 C ATOM 9773 O OD2 . ASP C . 244 ? -4.530 -47.890 -64.448 0.00 0 C ATOM 9772 O OD1 . ASP C . 244 ? -5.566 -46.176 -63.528 -2.55 0 C -ATOM 19218 C CD . PRO G . 15 ? 0.114 -42.403 -62.828 0.00 0 G -ATOM 19969 O O . LYS G . 112 ? 1.231 -43.758 -66.231 -3.21 0 G -ATOM 19980 C CG . ARG G . 113 ? -0.618 -44.367 -70.152 0.00 0 G -ATOM 19983 C CZ . ARG G . 113 ? -2.323 -44.672 -72.860 0.00 0 G -ATOM 19985 N NH2 . ARG G . 113 ? -3.456 -44.415 -73.499 0.00 0 G -ATOM 19982 N NE . ARG G . 113 ? -1.660 -43.681 -72.279 0.00 0 G -ATOM 19222 O O . GLY G . 16 ? 1.293 -42.706 -54.970 -3.35 0 G -ATOM 19223 N N . GLU G . 17 ? 2.128 -43.408 -56.940 -2.19 0 G +ATOM 19218 C CD . PRO E . 15 ? 0.114 -42.403 -62.828 0.00 0 E +ATOM 19969 O O . LYS E . 112 ? 1.231 -43.758 -66.231 -3.21 0 E +ATOM 19980 C CG . ARG E . 113 ? -0.618 -44.367 -70.152 0.00 0 E +ATOM 19983 C CZ . ARG E . 113 ? -2.323 -44.672 -72.860 0.00 0 E +ATOM 19985 N NH2 . ARG E . 113 ? -3.456 -44.415 -73.499 0.00 0 E +ATOM 19982 N NE . ARG E . 113 ? -1.660 -43.681 -72.279 0.00 0 E +ATOM 19222 O O . GLY E . 16 ? 1.293 -42.706 -54.970 -3.35 0 E +ATOM 19223 N N . GLU E . 17 ? 2.128 -43.408 -56.940 -2.19 0 E ATOM 9757 O O . GLY C . 242 ? -2.582 -45.218 -56.277 0.00 0 C -ATOM 19221 C C . GLY G . 16 ? 1.190 -42.838 -56.186 0.00 0 G -ATOM 19224 C CA . GLU G . 17 ? 3.386 -43.958 -56.416 0.00 0 G -ATOM 19210 O OG1 . THR G . 14 ? 2.668 -45.986 -60.494 0.00 0 G -ATOM 19227 C CB . GLU G . 17 ? 4.088 -44.710 -57.556 0.00 0 G -ATOM 19215 O O . PRO G . 15 ? -1.481 -42.680 -59.320 -0.14 0 G -ATOM 19209 C CB . THR G . 14 ? 1.945 -45.604 -61.672 0.00 0 G +ATOM 19221 C C . GLY E . 16 ? 1.190 -42.838 -56.186 0.00 0 E +ATOM 19224 C CA . GLU E . 17 ? 3.386 -43.958 -56.416 0.00 0 E +ATOM 19210 O OG1 . THR E . 14 ? 2.668 -45.986 -60.494 0.00 0 E +ATOM 19227 C CB . GLU E . 17 ? 4.088 -44.710 -57.556 0.00 0 E +ATOM 19215 O O . PRO E . 15 ? -1.481 -42.680 -59.320 -0.14 0 E +ATOM 19209 C CB . THR E . 14 ? 1.945 -45.604 -61.672 0.00 0 E ATOM 9759 C CA . ASP C . 243 ? -4.151 -47.085 -57.548 0.00 0 C -ATOM 19211 C CG2 . THR G . 14 ? 2.265 -46.598 -62.801 0.00 0 G +ATOM 19211 C CG2 . THR E . 14 ? 2.265 -46.598 -62.801 0.00 0 E ATOM 9762 C CB . ASP C . 243 ? -4.119 -48.580 -57.181 0.00 0 C ATOM 9760 C C . ASP C . 243 ? -4.951 -46.771 -58.822 0.00 0 C -ATOM 19976 C CA . ARG G . 113 ? 0.880 -45.518 -68.401 0.00 0 G -ATOM 19986 N N . ALA G . 114 ? -0.159 -47.273 -69.723 -1.09 0 G +ATOM 19976 C CA . ARG E . 113 ? 0.880 -45.518 -68.401 0.00 0 E +ATOM 19986 N N . ALA E . 114 ? -0.159 -47.273 -69.723 -1.09 0 E ATOM 9761 O O . ASP C . 243 ? -5.397 -45.649 -59.014 -2.55 0 C -ATOM 19217 C CG . PRO G . 15 ? -1.216 -41.754 -62.611 0.00 0 G -ATOM 20456 O O . ASP G . 175 ? -2.348 -40.673 -71.629 -1.48 0 G -ATOM 20447 O O . LYS G . 174 ? -5.793 -37.625 -69.916 0.00 0 G -ATOM 20466 O OG . SER G . 176 ? 0.242 -39.390 -68.605 -6.43 0 G -ATOM 19971 C CG . LYS G . 112 ? 4.854 -46.181 -66.113 0.00 0 G -ATOM 19978 O O . ARG G . 113 ? 2.026 -47.483 -69.182 -1.88 0 G -ATOM 19975 N N . ARG G . 113 ? 2.108 -45.278 -67.652 -1.09 0 G -ATOM 19972 C CD . LYS G . 112 ? 5.400 -47.157 -65.087 0.00 0 G -ATOM 20465 C CB . SER G . 176 ? 0.076 -40.106 -69.816 0.00 0 G -ATOM 19990 C CB . ALA G . 114 ? -1.651 -48.830 -70.892 0.00 0 G -ATOM 19984 N NH1 . ARG G . 113 ? -1.863 -45.916 -72.798 -1.09 0 G +ATOM 19217 C CG . PRO E . 15 ? -1.216 -41.754 -62.611 0.00 0 E +ATOM 20456 O O . ASP E . 175 ? -2.348 -40.673 -71.629 -1.48 0 E +ATOM 20447 O O . LYS E . 174 ? -5.793 -37.625 -69.916 0.00 0 E +ATOM 20466 O OG . SER E . 176 ? 0.242 -39.390 -68.605 -6.43 0 E +ATOM 19971 C CG . LYS E . 112 ? 4.854 -46.181 -66.113 0.00 0 E +ATOM 19978 O O . ARG E . 113 ? 2.026 -47.483 -69.182 -1.88 0 E +ATOM 19975 N N . ARG E . 113 ? 2.108 -45.278 -67.652 -1.09 0 E +ATOM 19972 C CD . LYS E . 112 ? 5.400 -47.157 -65.087 0.00 0 E +ATOM 20465 C CB . SER E . 176 ? 0.076 -40.106 -69.816 0.00 0 E +ATOM 19990 C CB . ALA E . 114 ? -1.651 -48.830 -70.892 0.00 0 E +ATOM 19984 N NH1 . ARG E . 113 ? -1.863 -45.916 -72.798 -1.09 0 E ATOM 9770 C CB . ASP C . 244 ? -4.552 -47.782 -62.068 0.00 0 C ATOM 9766 N N . ASP C . 244 ? -5.113 -47.760 -59.689 -1.09 0 C -ATOM 19964 C CD1 . LEU G . 111 ? 0.530 -37.895 -65.140 0.00 0 G -ATOM 20441 O O . SER G . 173 ? -3.153 -35.188 -68.752 -5.09 0 G -ATOM 19977 C C . ARG G . 113 ? 0.964 -46.851 -69.142 0.00 0 G +ATOM 19964 C CD1 . LEU E . 111 ? 0.530 -37.895 -65.140 0.00 0 E +ATOM 20441 O O . SER E . 173 ? -3.153 -35.188 -68.752 -5.09 0 E +ATOM 19977 C C . ARG E . 113 ? 0.964 -46.851 -69.142 0.00 0 E ATOM 9229 N NZ . LYS C . 174 ? -7.935 -46.261 -64.575 -1.93 0 C ATOM 9228 C CE . LYS C . 174 ? -9.005 -46.194 -65.604 0.00 0 C -ATOM 20455 C C . ASP G . 175 ? -2.479 -39.466 -71.437 0.00 0 G -ATOM 20454 C CA . ASP G . 175 ? -3.885 -38.842 -71.507 0.00 0 G +ATOM 20455 C C . ASP E . 175 ? -2.479 -39.466 -71.437 0.00 0 E +ATOM 20454 C CA . ASP E . 175 ? -3.885 -38.842 -71.507 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr index 3374d1a..e4cc147 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket236_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1982 HEADER 6 - Hydrophobicity Score : -10.7333 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.4000 -HEADER 9 - Real volume (approximation) : 882.1006 +HEADER 9 - Real volume (approximation) : 897.3597 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 20.0000 HEADER 12 - Number of apolar alpha sphere : 22 diff --git a/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif index cc9103f..314a6aa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket237_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 237: 6 - Hydrophobicity Score : -7.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.5000 -9 - Pocket volume (Monte Carlo) : 308.2105 +9 - Pocket volume (Monte Carlo) : 305.1119 10 -Pocket volume (convex hull) : 17.8762 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 @@ -39,10 +39,10 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16002 O O . GLY E . 34 ? -70.862 -49.535 -14.183 0.00 0 E -ATOM 16009 O OD1 . ASN E . 35 ? -66.231 -48.287 -12.874 0.00 0 E +ATOM 16002 O O . GLY L . 34 ? -70.862 -49.535 -14.183 0.00 0 L +ATOM 16009 O OD1 . ASN L . 35 ? -66.231 -48.287 -12.874 0.00 0 L ATOM 13539 O O . SER D . 158 ? -64.746 -46.785 -15.573 -3.62 0 D -ATOM 16010 N ND2 . ASN E . 35 ? -67.197 -46.471 -13.768 0.00 0 E +ATOM 16010 N ND2 . ASN L . 35 ? -67.197 -46.471 -13.768 0.00 0 L ATOM 13548 O OD1 . ASP D . 159 ? -65.123 -47.366 -20.081 -2.28 0 D ATOM 13543 C CA . ASP D . 159 ? -63.424 -46.753 -18.019 0.00 0 D ATOM 13550 N N . PHE D . 160 ? -62.056 -48.607 -18.782 -3.28 0 D @@ -55,8 +55,8 @@ ATOM 13925 O OD1 . ASN D . 207 ? -67.879 -53.852 -21.994 -1.07 0 ATOM 13506 N NE . ARG D . 154 ? -62.998 -52.986 -15.230 -9.84 0 D ATOM 13553 O O . PHE D . 160 ? -62.652 -50.675 -20.609 -1.07 0 D ATOM 13549 O OD2 . ASP D . 159 ? -66.198 -45.451 -19.957 -4.02 0 D -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E -ATOM 16000 C CA . GLY E . 34 ? -71.576 -47.556 -15.289 0.00 0 E -ATOM 16001 C C . GLY E . 34 ? -70.803 -48.307 -14.222 0.00 0 E +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L +ATOM 16000 C CA . GLY L . 34 ? -71.576 -47.556 -15.289 0.00 0 L +ATOM 16001 C C . GLY L . 34 ? -70.803 -48.307 -14.222 0.00 0 L ATOM 13547 C CG . ASP D . 159 ? -65.236 -46.192 -19.668 0.00 0 D # diff --git a/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr index 7e0ccc7..db7f92b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket237_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1230 HEADER 6 - Hydrophobicity Score : -7.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.5000 -HEADER 9 - Real volume (approximation) : 308.2105 +HEADER 9 - Real volume (approximation) : 305.1119 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif index 8303497..5149c9b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket238_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 238: 6 - Hydrophobicity Score : 9.7500 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.5833 -9 - Pocket volume (Monte Carlo) : 581.1456 +9 - Pocket volume (Monte Carlo) : 576.1111 10 -Pocket volume (convex hull) : 74.4004 11 - Charge Score : -3 12 - Local hydrophobic density Score : 0.0000 @@ -46,12 +46,12 @@ ATOM 6960 O OE2 . GLU B . 320 ? -13.716 -13.767 -24.311 0.00 0 ATOM 6959 O OE1 . GLU B . 320 ? -13.371 -11.834 -23.313 0.00 0 B ATOM 1698 O O . SER A . 224 ? -17.807 -9.199 -16.648 -5.09 0 A ATOM 1700 O OG . SER A . 224 ? -20.253 -11.037 -18.449 -0.95 0 A -ATOM 22494 N N . ARG J . 1 ? -17.992 -16.368 -18.027 0.00 0 J +ATOM 22494 N N . ARG I . 1 ? -17.992 -16.368 -18.027 0.00 0 I ATOM 1704 O O . ILE A . 225 ? -16.703 -5.479 -17.404 0.00 0 A ATOM 1724 O O . ASP A . 227 ? -13.920 -7.999 -14.087 0.00 0 A ATOM 6969 C CE1 . PHE B . 321 ? -9.813 -10.320 -20.641 0.00 0 B ATOM 1947 C CD2 . LEU A . 257 ? -10.870 -3.504 -20.296 0.00 0 A -ATOM 22508 O O . GLY J . 2 ? -13.264 -17.235 -16.804 -2.28 0 J +ATOM 22508 O O . GLY I . 2 ? -13.264 -17.235 -16.804 -2.28 0 I ATOM 6971 C CZ . PHE B . 321 ? -10.561 -11.477 -20.763 0.00 0 B ATOM 1702 C CA . ILE A . 225 ? -18.298 -7.021 -18.283 0.00 0 A ATOM 6955 O O . GLU B . 320 ? -11.291 -8.730 -24.882 0.00 0 B @@ -60,10 +60,10 @@ ATOM 6970 C CE2 . PHE B . 321 ? -10.468 -12.253 -21.906 0.00 0 ATOM 1727 O OD1 . ASP A . 227 ? -17.760 -12.013 -14.720 -0.40 0 A ATOM 1725 C CB . ASP A . 227 ? -16.087 -10.422 -14.106 0.00 0 A ATOM 6240 C CB . SER B . 227 ? -11.807 -14.449 -15.516 0.00 0 B -ATOM 22505 N N . GLY J . 2 ? -15.506 -16.303 -15.368 -1.09 0 J +ATOM 22505 N N . GLY I . 2 ? -15.506 -16.303 -15.368 -1.09 0 I ATOM 6487 C CB . ALA B . 260 ? -7.980 -15.193 -19.289 0.00 0 B ATOM 5512 O OG . SER B . 134 ? -9.308 -20.121 -20.075 -1.07 0 B ATOM 1736 O OD2 . ASP A . 228 ? -12.287 -11.279 -14.184 -2.95 0 A -ATOM 22495 C CA . ARG J . 1 ? -17.505 -15.896 -16.698 0.00 0 J +ATOM 22495 C CA . ARG I . 1 ? -17.505 -15.896 -16.698 0.00 0 I ATOM 1699 C CB . SER A . 224 ? -20.166 -11.161 -17.044 0.00 0 A # diff --git a/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr index bbaf8e3..935b8e6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket238_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1616 HEADER 6 - Hydrophobicity Score : 9.7500 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.5833 -HEADER 9 - Real volume (approximation) : 581.1456 +HEADER 9 - Real volume (approximation) : 576.1111 HEADER 10 - Charge Score : -3 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif index 375421d..5aa74a1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket239_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 239: 6 - Hydrophobicity Score : 5.3889 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 4.1667 -9 - Pocket volume (Monte Carlo) : 807.8405 +9 - Pocket volume (Monte Carlo) : 784.0477 10 -Pocket volume (convex hull) : 266.2634 11 - Charge Score : 0 12 - Local hydrophobic density Score : 5.1429 diff --git a/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr index 1d5a3b4..9eb2a1b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket239_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1440 HEADER 6 - Hydrophobicity Score : 5.3889 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 4.1667 -HEADER 9 - Real volume (approximation) : 807.8405 +HEADER 9 - Real volume (approximation) : 784.0477 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 5.1429 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif index ae99fbd..e7371b6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket23_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 23: 6 - Hydrophobicity Score : 18.2500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 99.5367 +9 - Pocket volume (Monte Carlo) : 100.6286 10 -Pocket volume (convex hull) : 2.5990 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr index 823c957..d1a9296 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket23_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6223 HEADER 6 - Hydrophobicity Score : 18.2500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 99.5367 +HEADER 9 - Real volume (approximation) : 100.6286 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif index 2166d63..2c30fe7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket240_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 240: 6 - Hydrophobicity Score : 8.2308 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.0769 -9 - Pocket volume (Monte Carlo) : 517.8704 +9 - Pocket volume (Monte Carlo) : 529.1599 10 -Pocket volume (convex hull) : 140.9173 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.2222 @@ -48,27 +48,27 @@ ATOM 11144 O O . GLY C . 429 ? -19.121 -29.688 -73.653 -1.48 0 ATOM 11625 N ND1 . HIS C . 494 ? -16.060 -23.809 -75.835 -4.54 0 C ATOM 11153 C CE1 . TYR C . 430 ? -21.257 -26.064 -74.682 0.00 0 C ATOM 11155 C CZ . TYR C . 430 ? -20.806 -25.353 -73.578 0.00 0 C -ATOM 22052 O O . SER H . 163 ? -14.857 -27.430 -82.231 0.00 0 H +ATOM 22052 O O . SER F . 163 ? -14.857 -27.430 -82.231 0.00 0 F ATOM 11142 C CA . GLY C . 429 ? -19.304 -30.404 -75.927 0.00 0 C ATOM 11141 N N . GLY C . 429 ? -20.146 -29.878 -77.000 -1.26 0 C -ATOM 22068 O OG . SER H . 165 ? -10.740 -28.328 -78.519 -2.95 0 H +ATOM 22068 O OG . SER F . 165 ? -10.740 -28.328 -78.519 -2.95 0 F ATOM 11620 C CA . HIS C . 494 ? -18.466 -22.858 -77.891 0.00 0 C -ATOM 22048 O O . GLY H . 162 ? -12.554 -24.575 -81.457 0.00 0 H +ATOM 22048 O O . GLY F . 162 ? -12.554 -24.575 -81.457 0.00 0 F ATOM 11613 O O . LYS C . 493 ? -16.598 -20.854 -77.375 -1.62 0 C ATOM 11624 C CG . HIS C . 494 ? -17.291 -23.291 -75.689 0.00 0 C ATOM 11623 C CB . HIS C . 494 ? -18.436 -23.658 -76.597 0.00 0 C -ATOM 22050 C CA . SER H . 163 ? -14.690 -25.244 -83.225 0.00 0 H -ATOM 22049 N N . SER H . 163 ? -13.578 -24.308 -83.466 0.00 0 H +ATOM 22050 C CA . SER F . 163 ? -14.690 -25.244 -83.225 0.00 0 F +ATOM 22049 N N . SER F . 163 ? -13.578 -24.308 -83.466 0.00 0 F ATOM 11632 O O . VAL C . 495 ? -21.091 -22.102 -82.769 -5.09 0 C ATOM 11629 N N . VAL C . 495 ? -20.273 -22.610 -79.453 0.00 0 C ATOM 11621 C C . HIS C . 494 ? -19.433 -23.459 -78.861 0.00 0 C -ATOM 22054 O OG . SER H . 163 ? -15.985 -23.986 -84.862 0.00 0 H +ATOM 22054 O OG . SER F . 163 ? -15.985 -23.986 -84.862 0.00 0 F ATOM 11622 O O . HIS C . 494 ? -19.428 -24.670 -79.074 0.00 0 C -ATOM 22046 C CA . GLY H . 162 ? -11.566 -23.038 -82.999 0.00 0 H -ATOM 22047 C C . GLY H . 162 ? -12.618 -24.045 -82.571 0.00 0 H -ATOM 22041 C C . SER H . 161 ? -11.738 -21.251 -84.679 0.00 0 H -ATOM 22045 N N . GLY H . 162 ? -11.855 -22.531 -84.334 0.00 0 H -ATOM 22053 C CB . SER H . 163 ? -15.639 -25.285 -84.427 0.00 0 H +ATOM 22046 C CA . GLY F . 162 ? -11.566 -23.038 -82.999 0.00 0 F +ATOM 22047 C C . GLY F . 162 ? -12.618 -24.045 -82.571 0.00 0 F +ATOM 22041 C C . SER F . 161 ? -11.738 -21.251 -84.679 0.00 0 F +ATOM 22045 N N . GLY F . 162 ? -11.855 -22.531 -84.334 0.00 0 F +ATOM 22053 C CB . SER F . 163 ? -15.639 -25.285 -84.427 0.00 0 F ATOM 11932 N ND2 . ASN C . 537 ? -13.806 -15.687 -80.810 -2.77 0 C ATOM 11614 C CB . LYS C . 493 ? -17.741 -18.224 -78.401 0.00 0 C ATOM 11616 C CD . LYS C . 493 ? -17.256 -17.910 -80.838 0.00 0 C @@ -76,6 +76,6 @@ ATOM 11603 O O . SER C . 491 ? -15.583 -16.562 -76.106 -0.81 0 ATOM 11617 C CE . LYS C . 493 ? -16.805 -18.682 -82.070 0.00 0 C ATOM 11615 C CG . LYS C . 493 ? -17.853 -18.834 -79.790 0.00 0 C ATOM 11639 O O . ALA C . 496 ? -19.804 -19.289 -82.414 -3.21 0 C -ATOM 22043 C CB . SER H . 161 ? -13.798 -20.553 -85.939 0.00 0 H -ATOM 22042 O O . SER H . 161 ? -11.205 -20.394 -83.964 -2.69 0 H +ATOM 22043 C CB . SER F . 161 ? -13.798 -20.553 -85.939 0.00 0 F +ATOM 22042 O O . SER F . 161 ? -11.205 -20.394 -83.964 -2.69 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr index a4c2acb..4561fed 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket240_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4309 HEADER 6 - Hydrophobicity Score : 8.2308 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.0769 -HEADER 9 - Real volume (approximation) : 517.8704 +HEADER 9 - Real volume (approximation) : 529.1599 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.2222 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif index 2ca66dc..3508f34 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket24_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 24: 6 - Hydrophobicity Score : 29.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 168.7152 +9 - Pocket volume (Monte Carlo) : 166.0554 10 -Pocket volume (convex hull) : 4.2391 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr index 29310ec..bb3763d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket24_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0547 HEADER 6 - Hydrophobicity Score : 29.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 168.7152 +HEADER 9 - Real volume (approximation) : 166.0554 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif index c2f3751..baf1a16 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket25_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 25: 6 - Hydrophobicity Score : 11.4000 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.9333 -9 - Pocket volume (Monte Carlo) : 496.7926 +9 - Pocket volume (Monte Carlo) : 501.1106 10 -Pocket volume (convex hull) : 56.3022 11 - Charge Score : -1 12 - Local hydrophobic density Score : 17.3684 diff --git a/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr index 8f1432b..69192ef 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket25_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1784 HEADER 6 - Hydrophobicity Score : 11.4000 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.9333 -HEADER 9 - Real volume (approximation) : 496.7926 +HEADER 9 - Real volume (approximation) : 501.1106 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 17.3684 HEADER 12 - Number of apolar alpha sphere : 19 diff --git a/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif index e2f3cba..91b8f3e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket26_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 26: 6 - Hydrophobicity Score : 19.3333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.1111 -9 - Pocket volume (Monte Carlo) : 312.9501 +9 - Pocket volume (Monte Carlo) : 315.4115 10 -Pocket volume (convex hull) : 18.6047 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,23 +39,23 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 15911 C CB . SER E . 22 ? -75.106 -60.919 1.666 0.00 0 E -ATOM 16327 O O . PHE E . 76 ? -74.073 -58.811 -1.291 -2.14 0 E -ATOM 15924 C CG . ARG E . 24 ? -78.840 -56.383 1.299 0.00 0 E -ATOM 15916 O O . CYS E . 23 ? -75.450 -56.316 0.054 0.00 0 E -ATOM 16339 C CB . THR E . 77 ? -72.797 -61.552 -2.440 0.00 0 E -ATOM 16341 C CG2 . THR E . 77 ? -73.348 -61.527 -3.876 0.00 0 E -ATOM 16302 N N . SER E . 72 ? -75.960 -56.589 -7.464 0.00 0 E -ATOM 16301 O O . GLY E . 71 ? -74.368 -56.526 -9.075 0.00 0 E -ATOM 16300 C C . GLY E . 71 ? -74.726 -56.790 -7.923 0.00 0 E -ATOM 16307 O OG . SER E . 72 ? -78.495 -57.505 -7.227 0.00 0 E -ATOM 16298 N N . GLY E . 71 ? -72.880 -58.388 -7.486 -0.42 0 E -ATOM 16322 O O . ALA E . 75 ? -76.001 -57.113 -4.867 -1.07 0 E -ATOM 16323 C CB . ALA E . 75 ? -78.590 -57.555 -3.428 0.00 0 E -ATOM 15926 N NE . ARG E . 24 ? -80.355 -58.264 1.844 -3.28 0 E -ATOM 15929 N NH2 . ARG E . 24 ? -81.409 -60.258 2.322 0.00 0 E -ATOM 16321 C C . ALA E . 75 ? -76.200 -56.863 -3.679 0.00 0 E -ATOM 16303 C CA . SER E . 72 ? -76.983 -55.863 -8.206 0.00 0 E -ATOM 16299 C CA . GLY E . 71 ? -73.756 -57.377 -6.927 0.00 0 E -ATOM 16296 C CB . SER E . 70 ? -71.788 -61.030 -7.649 0.00 0 E +ATOM 15911 C CB . SER L . 22 ? -75.106 -60.919 1.666 0.00 0 L +ATOM 16327 O O . PHE L . 76 ? -74.073 -58.811 -1.291 -2.14 0 L +ATOM 15924 C CG . ARG L . 24 ? -78.840 -56.383 1.299 0.00 0 L +ATOM 15916 O O . CYS L . 23 ? -75.450 -56.316 0.054 0.00 0 L +ATOM 16339 C CB . THR L . 77 ? -72.797 -61.552 -2.440 0.00 0 L +ATOM 16341 C CG2 . THR L . 77 ? -73.348 -61.527 -3.876 0.00 0 L +ATOM 16302 N N . SER L . 72 ? -75.960 -56.589 -7.464 0.00 0 L +ATOM 16301 O O . GLY L . 71 ? -74.368 -56.526 -9.075 0.00 0 L +ATOM 16300 C C . GLY L . 71 ? -74.726 -56.790 -7.923 0.00 0 L +ATOM 16307 O OG . SER L . 72 ? -78.495 -57.505 -7.227 0.00 0 L +ATOM 16298 N N . GLY L . 71 ? -72.880 -58.388 -7.486 -0.42 0 L +ATOM 16322 O O . ALA L . 75 ? -76.001 -57.113 -4.867 -1.07 0 L +ATOM 16323 C CB . ALA L . 75 ? -78.590 -57.555 -3.428 0.00 0 L +ATOM 15926 N NE . ARG L . 24 ? -80.355 -58.264 1.844 -3.28 0 L +ATOM 15929 N NH2 . ARG L . 24 ? -81.409 -60.258 2.322 0.00 0 L +ATOM 16321 C C . ALA L . 75 ? -76.200 -56.863 -3.679 0.00 0 L +ATOM 16303 C CA . SER L . 72 ? -76.983 -55.863 -8.206 0.00 0 L +ATOM 16299 C CA . GLY L . 71 ? -73.756 -57.377 -6.927 0.00 0 L +ATOM 16296 C CB . SER L . 70 ? -71.788 -61.030 -7.649 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr index d1e74a2..dcb8163 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket26_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1905 HEADER 6 - Hydrophobicity Score : 19.3333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.1111 -HEADER 9 - Real volume (approximation) : 312.9501 +HEADER 9 - Real volume (approximation) : 315.4115 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif index 8a97958..33c0877 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket27_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 27: 6 - Hydrophobicity Score : 33.9000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.8000 -9 - Pocket volume (Monte Carlo) : 345.0477 +9 - Pocket volume (Monte Carlo) : 334.9756 10 -Pocket volume (convex hull) : 17.3658 11 - Charge Score : 2 12 - Local hydrophobic density Score : 10.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr index 7cb9d5c..9818f78 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket27_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1326 HEADER 6 - Hydrophobicity Score : 33.9000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.8000 -HEADER 9 - Real volume (approximation) : 345.0477 +HEADER 9 - Real volume (approximation) : 334.9756 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 10.0000 HEADER 12 - Number of apolar alpha sphere : 11 diff --git a/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif index c642bb3..dee5b41 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket28_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 28: 6 - Hydrophobicity Score : 10.8333 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8333 -9 - Pocket volume (Monte Carlo) : 216.9813 +9 - Pocket volume (Monte Carlo) : 218.9381 10 -Pocket volume (convex hull) : 6.0484 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr index 7c2a41f..e669f00 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket28_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0991 HEADER 6 - Hydrophobicity Score : 10.8333 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8333 -HEADER 9 - Real volume (approximation) : 216.9813 +HEADER 9 - Real volume (approximation) : 218.9381 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/3VI4_out/pockets/pocket29_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif index 3831778..9196365 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket29_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 29: 6 - Hydrophobicity Score : -31.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 2.5000 -9 - Pocket volume (Monte Carlo) : 232.1868 +9 - Pocket volume (Monte Carlo) : 237.4819 10 -Pocket volume (convex hull) : 3.8317 11 - Charge Score : -2 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr index e9e4cfd..2a0a67e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket29_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3037 HEADER 6 - Hydrophobicity Score : -31.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 2.5000 -HEADER 9 - Real volume (approximation) : 232.1868 +HEADER 9 - Real volume (approximation) : 237.4819 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif index 64ebb45..7565ae1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket2_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 2: 6 - Hydrophobicity Score : 24.1667 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 182.1475 +9 - Pocket volume (Monte Carlo) : 185.1480 10 -Pocket volume (convex hull) : 13.1068 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr index f1b08a4..e04ae60 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket2_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1018 HEADER 6 - Hydrophobicity Score : 24.1667 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 182.1475 +HEADER 9 - Real volume (approximation) : 185.1480 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif index 6a0e8c8..43523d2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket30_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 30: 6 - Hydrophobicity Score : 42.2222 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.2222 -9 - Pocket volume (Monte Carlo) : 247.9621 +9 - Pocket volume (Monte Carlo) : 245.5340 10 -Pocket volume (convex hull) : 17.9944 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr index e22eb5a..5d69f82 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket30_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1865 HEADER 6 - Hydrophobicity Score : 42.2222 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.2222 -HEADER 9 - Real volume (approximation) : 247.9621 +HEADER 9 - Real volume (approximation) : 245.5340 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif index 70dfbf5..adcd7ac 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket31_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 31: 6 - Hydrophobicity Score : 22.5556 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.8889 -9 - Pocket volume (Monte Carlo) : 404.2033 +9 - Pocket volume (Monte Carlo) : 414.4399 10 -Pocket volume (convex hull) : 28.2626 11 - Charge Score : 2 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr index 811c47f..0586694 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket31_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4404 HEADER 6 - Hydrophobicity Score : 22.5556 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.8889 -HEADER 9 - Real volume (approximation) : 404.2033 +HEADER 9 - Real volume (approximation) : 414.4399 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif index fa60e80..0822aa1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket32_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 32: 6 - Hydrophobicity Score : 19.7778 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.7778 -9 - Pocket volume (Monte Carlo) : 84.5020 +9 - Pocket volume (Monte Carlo) : 85.0616 10 -Pocket volume (convex hull) : 1.1082 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr index ed05046..b7636c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket32_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1643 HEADER 6 - Hydrophobicity Score : 19.7778 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.7778 -HEADER 9 - Real volume (approximation) : 84.5020 +HEADER 9 - Real volume (approximation) : 85.0616 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif index b4d98d6..b2f95f5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket33_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 33: 6 - Hydrophobicity Score : 6.2143 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 531.9606 +9 - Pocket volume (Monte Carlo) : 519.6499 10 -Pocket volume (convex hull) : 61.2914 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 @@ -44,15 +44,15 @@ ATOM 5021 C CG2 . VAL B . 75 ? 28.091 -0.223 -40.894 0.00 0 ATOM 5334 C CD . LYS B . 114 ? 27.384 5.593 -39.555 0.00 0 B ATOM 7580 O OE1 . GLU B . 403 ? 25.700 2.538 -43.039 -4.29 0 B ATOM 5181 N NE2 . GLN B . 95 ? 31.605 3.266 -38.167 -1.51 0 B -ATOM 21029 O O . THR H . 30 ? 19.294 -3.742 -50.144 -0.40 0 H -ATOM 21030 C CB . THR H . 30 ? 18.177 -1.457 -51.334 0.00 0 H -ATOM 21031 O OG1 . THR H . 30 ? 17.558 -1.021 -50.120 -2.28 0 H -ATOM 21233 C CA . GLY H . 54 ? 22.459 -0.829 -52.726 0.00 0 H +ATOM 21029 O O . THR F . 30 ? 19.294 -3.742 -50.144 -0.40 0 F +ATOM 21030 C CB . THR F . 30 ? 18.177 -1.457 -51.334 0.00 0 F +ATOM 21031 O OG1 . THR F . 30 ? 17.558 -1.021 -50.120 -2.28 0 F +ATOM 21233 C CA . GLY F . 54 ? 22.459 -0.829 -52.726 0.00 0 F ATOM 5356 N NZ . LYS B . 116 ? 24.961 -1.825 -44.966 0.00 0 B -ATOM 21257 O OH . TYR H . 57 ? 29.759 -2.436 -49.338 -0.95 0 H -ATOM 21255 C CE2 . TYR H . 57 ? 28.187 -3.898 -50.359 0.00 0 H -ATOM 21240 C CB . SER H . 55 ? 27.245 -0.297 -52.692 0.00 0 H -ATOM 21236 N N . SER H . 55 ? 24.869 -0.870 -53.074 -1.51 0 H +ATOM 21257 O OH . TYR F . 57 ? 29.759 -2.436 -49.338 -0.95 0 F +ATOM 21255 C CE2 . TYR F . 57 ? 28.187 -3.898 -50.359 0.00 0 F +ATOM 21240 C CB . SER F . 55 ? 27.245 -0.297 -52.692 0.00 0 F +ATOM 21236 N N . SER F . 55 ? 24.869 -0.870 -53.074 -1.51 0 F ATOM 5018 O O . VAL B . 75 ? 29.653 -2.741 -41.833 -1.07 0 B ATOM 5036 N ND2 . ASN B . 77 ? 31.600 -3.171 -45.800 -2.77 0 B ATOM 5180 O OE1 . GLN B . 95 ? 30.769 1.224 -38.598 0.00 0 B @@ -62,6 +62,6 @@ ATOM 5044 N NE . ARG B . 78 ? 22.758 -7.152 -47.215 -1.09 0 ATOM 5037 N N . ARG B . 78 ? 27.586 -6.225 -46.892 -1.09 0 B ATOM 5042 C CG . ARG B . 78 ? 25.076 -7.636 -46.481 0.00 0 B ATOM 5033 C CB . ASN B . 77 ? 29.282 -3.786 -46.115 0.00 0 B -ATOM 21224 C CD2 . LEU H . 52 ? 23.680 -5.536 -50.673 0.00 0 H +ATOM 21224 C CD2 . LEU F . 52 ? 23.680 -5.536 -50.673 0.00 0 F ATOM 5047 N NH2 . ARG B . 78 ? 20.827 -6.437 -48.235 0.00 0 B # diff --git a/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr index f744582..6d1a37f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket33_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1557 HEADER 6 - Hydrophobicity Score : 6.2143 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 531.9606 +HEADER 9 - Real volume (approximation) : 519.6499 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif index 7bccfca..9439420 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket34_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 34: 6 - Hydrophobicity Score : -6.1818 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 2.6364 -9 - Pocket volume (Monte Carlo) : 450.5677 +9 - Pocket volume (Monte Carlo) : 455.3577 10 -Pocket volume (convex hull) : 16.6463 11 - Charge Score : -2 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr index 71a2830..a3fa892 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket34_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3304 HEADER 6 - Hydrophobicity Score : -6.1818 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 2.6364 -HEADER 9 - Real volume (approximation) : 450.5677 +HEADER 9 - Real volume (approximation) : 455.3577 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 3.0000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif index fab1a5f..dcc342b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket35_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 35: 6 - Hydrophobicity Score : 35.9706 7 - Polarity Score : 13 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 864.9017 +9 - Pocket volume (Monte Carlo) : 891.7321 10 -Pocket volume (convex hull) : 388.6824 11 - Charge Score : 2 12 - Local hydrophobic density Score : 21.8378 diff --git a/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr index 38b20df..4c0cdeb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket35_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1010 HEADER 6 - Hydrophobicity Score : 35.9706 HEADER 7 - Polarity Score : 13 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 864.9017 +HEADER 9 - Real volume (approximation) : 891.7321 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 21.8378 HEADER 12 - Number of apolar alpha sphere : 37 diff --git a/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif index 125ce2c..32d2509 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket36_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 36: 6 - Hydrophobicity Score : 15.3333 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.6667 -9 - Pocket volume (Monte Carlo) : 105.6206 +9 - Pocket volume (Monte Carlo) : 108.4518 10 -Pocket volume (convex hull) : 1.9991 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.0000 @@ -39,19 +39,19 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20349 O OE1 . GLN G . 161 ? 20.675 -42.134 -90.892 0.00 0 G -ATOM 20346 C CB . GLN G . 161 ? 19.315 -40.158 -92.330 0.00 0 G -ATOM 20330 O OE2 . GLU G . 159 ? 18.618 -45.399 -91.424 -2.14 0 G -ATOM 20260 O O . VAL G . 151 ? 14.183 -42.471 -88.199 -0.54 0 G -ATOM 20368 C CG1 . VAL G . 164 ? 14.625 -37.357 -92.705 0.00 0 G -ATOM 20369 C CG2 . VAL G . 164 ? 16.509 -36.681 -91.245 0.00 0 G -ATOM 20343 C CA . GLN G . 161 ? 18.571 -39.444 -93.468 0.00 0 G -ATOM 20385 N ND2 . ASN G . 166 ? 13.848 -37.048 -86.378 -3.45 0 G -ATOM 20367 C CB . VAL G . 164 ? 15.072 -36.384 -91.640 0.00 0 G -ATOM 20334 O O . ARG G . 160 ? 17.195 -41.747 -94.046 -1.07 0 G -ATOM 20273 N N . TRP G . 153 ? 13.785 -43.020 -92.480 -1.09 0 G -ATOM 20265 C CA . LYS G . 152 ? 13.952 -44.253 -90.405 0.00 0 G -ATOM 20279 C CD1 . TRP G . 153 ? 12.422 -39.584 -92.328 0.00 0 G -ATOM 20384 O OD1 . ASN G . 166 ? 12.055 -36.572 -87.625 -1.07 0 G -ATOM 20511 O OG . SER G . 182 ? 10.656 -37.772 -89.597 0.00 0 G +ATOM 20349 O OE1 . GLN E . 161 ? 20.675 -42.134 -90.892 0.00 0 E +ATOM 20346 C CB . GLN E . 161 ? 19.315 -40.158 -92.330 0.00 0 E +ATOM 20330 O OE2 . GLU E . 159 ? 18.618 -45.399 -91.424 -2.14 0 E +ATOM 20260 O O . VAL E . 151 ? 14.183 -42.471 -88.199 -0.54 0 E +ATOM 20368 C CG1 . VAL E . 164 ? 14.625 -37.357 -92.705 0.00 0 E +ATOM 20369 C CG2 . VAL E . 164 ? 16.509 -36.681 -91.245 0.00 0 E +ATOM 20343 C CA . GLN E . 161 ? 18.571 -39.444 -93.468 0.00 0 E +ATOM 20385 N ND2 . ASN E . 166 ? 13.848 -37.048 -86.378 -3.45 0 E +ATOM 20367 C CB . VAL E . 164 ? 15.072 -36.384 -91.640 0.00 0 E +ATOM 20334 O O . ARG E . 160 ? 17.195 -41.747 -94.046 -1.07 0 E +ATOM 20273 N N . TRP E . 153 ? 13.785 -43.020 -92.480 -1.09 0 E +ATOM 20265 C CA . LYS E . 152 ? 13.952 -44.253 -90.405 0.00 0 E +ATOM 20279 C CD1 . TRP E . 153 ? 12.422 -39.584 -92.328 0.00 0 E +ATOM 20384 O OD1 . ASN E . 166 ? 12.055 -36.572 -87.625 -1.07 0 E +ATOM 20511 O OG . SER E . 182 ? 10.656 -37.772 -89.597 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr index 96ee30b..0797e28 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket36_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1132 HEADER 6 - Hydrophobicity Score : 15.3333 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.6667 -HEADER 9 - Real volume (approximation) : 105.6206 +HEADER 9 - Real volume (approximation) : 108.4518 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif index f82b61c..8af878a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket37_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 37: 6 - Hydrophobicity Score : -14.6250 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 223.3549 +9 - Pocket volume (Monte Carlo) : 222.4609 10 -Pocket volume (convex hull) : 3.0047 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr index a49b56b..9466f6e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket37_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1724 HEADER 6 - Hydrophobicity Score : -14.6250 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 223.3549 +HEADER 9 - Real volume (approximation) : 222.4609 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif index 2712766..dd4046d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket38_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 38: 6 - Hydrophobicity Score : 22.8750 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.7500 -9 - Pocket volume (Monte Carlo) : 292.7169 +9 - Pocket volume (Monte Carlo) : 293.1709 10 -Pocket volume (convex hull) : 14.9060 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr index 429c576..380c4df 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket38_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1410 HEADER 6 - Hydrophobicity Score : 22.8750 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.7500 -HEADER 9 - Real volume (approximation) : 292.7169 +HEADER 9 - Real volume (approximation) : 293.1709 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif index fe4f9d6..fd0e4b9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket39_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 39: 6 - Hydrophobicity Score : 27.1429 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6429 -9 - Pocket volume (Monte Carlo) : 304.4380 +9 - Pocket volume (Monte Carlo) : 303.7257 10 -Pocket volume (convex hull) : 27.1652 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr index 95dc50f..bc8f633 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket39_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2133 HEADER 6 - Hydrophobicity Score : 27.1429 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6429 -HEADER 9 - Real volume (approximation) : 304.4380 +HEADER 9 - Real volume (approximation) : 303.7257 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif index 42046e8..43e1862 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket3_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 3: 6 - Hydrophobicity Score : 15.5500 7 - Polarity Score : 14 8 - Amino Acid based volume Score : 4.1000 -9 - Pocket volume (Monte Carlo) : 657.9177 +9 - Pocket volume (Monte Carlo) : 642.1533 10 -Pocket volume (convex hull) : 241.0960 11 - Charge Score : -2 12 - Local hydrophobic density Score : 19.4375 diff --git a/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr index 1a79b41..55958b7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket3_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1439 HEADER 6 - Hydrophobicity Score : 15.5500 HEADER 7 - Polarity Score : 14 HEADER 8 - Volume Score : 4.1000 -HEADER 9 - Real volume (approximation) : 657.9177 +HEADER 9 - Real volume (approximation) : 642.1533 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 19.4375 HEADER 12 - Number of apolar alpha sphere : 32 diff --git a/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif index 02f65a2..60ebc2a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket40_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 40: 6 - Hydrophobicity Score : 50.7143 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.7143 -9 - Pocket volume (Monte Carlo) : 288.9136 +9 - Pocket volume (Monte Carlo) : 297.1093 10 -Pocket volume (convex hull) : 20.8119 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.7778 diff --git a/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr index 2432cad..0acea65 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket40_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2807 HEADER 6 - Hydrophobicity Score : 50.7143 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.7143 -HEADER 9 - Real volume (approximation) : 288.9136 +HEADER 9 - Real volume (approximation) : 297.1093 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.7778 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif index 4c78dd7..5b4ac4e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket41_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 41: 6 - Hydrophobicity Score : 18.0625 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 331.2482 +9 - Pocket volume (Monte Carlo) : 321.2803 10 -Pocket volume (convex hull) : 46.6490 11 - Charge Score : -2 12 - Local hydrophobic density Score : 14.0952 diff --git a/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr index df37a2e..6b4e5a2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket41_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1814 HEADER 6 - Hydrophobicity Score : 18.0625 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 331.2482 +HEADER 9 - Real volume (approximation) : 321.2803 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 14.0952 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif index 1751f68..8162dfe 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket42_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 42: 6 - Hydrophobicity Score : 12.5000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.7000 -9 - Pocket volume (Monte Carlo) : 225.8927 +9 - Pocket volume (Monte Carlo) : 220.0845 10 -Pocket volume (convex hull) : 4.3567 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr index ea655ee..cad9721 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket42_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1567 HEADER 6 - Hydrophobicity Score : 12.5000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.7000 -HEADER 9 - Real volume (approximation) : 225.8927 +HEADER 9 - Real volume (approximation) : 220.0845 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif index 818e43f..5a52916 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket43_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 43: 6 - Hydrophobicity Score : 28.6667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.1111 -9 - Pocket volume (Monte Carlo) : 357.8636 +9 - Pocket volume (Monte Carlo) : 357.7857 10 -Pocket volume (convex hull) : 15.5589 11 - Charge Score : -2 12 - Local hydrophobic density Score : 2.5000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20419 O OD1 . ASP G . 170 ? 6.403 -29.665 -73.533 -5.36 0 G -ATOM 22119 C CG . PRO H . 172 ? 7.395 -29.016 -79.663 0.00 0 H -ATOM 22120 C CD . PRO H . 172 ? 6.295 -29.523 -80.564 0.00 0 H -ATOM 22099 O O . THR H . 170 ? 2.191 -28.812 -81.269 -0.95 0 H -ATOM 22114 N N . PRO H . 172 ? 6.212 -28.490 -81.616 0.00 0 H -ATOM 20412 C CG2 . THR G . 169 ? 3.438 -32.170 -79.553 0.00 0 G -ATOM 22102 C CG2 . THR H . 170 ? 0.317 -26.503 -83.942 0.00 0 H -ATOM 22106 O O . PHE H . 171 ? 5.197 -27.321 -83.254 -4.29 0 H -ATOM 21992 O O . VAL H . 155 ? 1.727 -20.397 -83.121 -1.21 0 H -ATOM 22198 C CD2 . LEU H . 182 ? 4.304 -23.777 -85.829 0.00 0 H -ATOM 22115 C CA . PRO H . 172 ? 7.242 -27.478 -81.441 0.00 0 H -ATOM 21981 O OE2 . GLU H . 153 ? 8.508 -21.487 -81.698 -2.95 0 H -ATOM 22121 N N . ALA H . 173 ? 7.882 -25.810 -83.080 -1.09 0 H -ATOM 22125 C CB . ALA H . 173 ? 8.400 -23.790 -84.381 0.00 0 H -ATOM 21976 O O . GLU H . 153 ? 6.601 -18.776 -83.431 -0.40 0 H -ATOM 22197 C CD1 . LEU H . 182 ? 3.184 -25.998 -85.984 0.00 0 H -ATOM 22105 C C . PHE H . 171 ? 5.295 -28.340 -82.590 0.00 0 H -ATOM 21954 O OH . TYR H . 150 ? 6.772 -21.946 -86.198 0.00 0 H -ATOM 20407 C CA . THR G . 169 ? 5.473 -32.728 -78.162 0.00 0 G -ATOM 20413 N N . ASP G . 170 ? 5.512 -32.541 -75.731 -2.19 0 G -ATOM 20410 C CB . THR G . 169 ? 3.951 -32.922 -78.336 0.00 0 G +ATOM 20419 O OD1 . ASP E . 170 ? 6.403 -29.665 -73.533 -5.36 0 E +ATOM 22119 C CG . PRO F . 172 ? 7.395 -29.016 -79.663 0.00 0 F +ATOM 22120 C CD . PRO F . 172 ? 6.295 -29.523 -80.564 0.00 0 F +ATOM 22099 O O . THR F . 170 ? 2.191 -28.812 -81.269 -0.95 0 F +ATOM 22114 N N . PRO F . 172 ? 6.212 -28.490 -81.616 0.00 0 F +ATOM 20412 C CG2 . THR E . 169 ? 3.438 -32.170 -79.553 0.00 0 E +ATOM 22102 C CG2 . THR F . 170 ? 0.317 -26.503 -83.942 0.00 0 F +ATOM 22106 O O . PHE F . 171 ? 5.197 -27.321 -83.254 -4.29 0 F +ATOM 21992 O O . VAL F . 155 ? 1.727 -20.397 -83.121 -1.21 0 F +ATOM 22198 C CD2 . LEU F . 182 ? 4.304 -23.777 -85.829 0.00 0 F +ATOM 22115 C CA . PRO F . 172 ? 7.242 -27.478 -81.441 0.00 0 F +ATOM 21981 O OE2 . GLU F . 153 ? 8.508 -21.487 -81.698 -2.95 0 F +ATOM 22121 N N . ALA F . 173 ? 7.882 -25.810 -83.080 -1.09 0 F +ATOM 22125 C CB . ALA F . 173 ? 8.400 -23.790 -84.381 0.00 0 F +ATOM 21976 O O . GLU F . 153 ? 6.601 -18.776 -83.431 -0.40 0 F +ATOM 22197 C CD1 . LEU F . 182 ? 3.184 -25.998 -85.984 0.00 0 F +ATOM 22105 C C . PHE F . 171 ? 5.295 -28.340 -82.590 0.00 0 F +ATOM 21954 O OH . TYR F . 150 ? 6.772 -21.946 -86.198 0.00 0 F +ATOM 20407 C CA . THR E . 169 ? 5.473 -32.728 -78.162 0.00 0 E +ATOM 20413 N N . ASP E . 170 ? 5.512 -32.541 -75.731 -2.19 0 E +ATOM 20410 C CB . THR E . 169 ? 3.951 -32.922 -78.336 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr index 296992a..aac73a8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket43_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1635 HEADER 6 - Hydrophobicity Score : 28.6667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.1111 -HEADER 9 - Real volume (approximation) : 357.8636 +HEADER 9 - Real volume (approximation) : 357.7857 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 2.5000 HEADER 12 - Number of apolar alpha sphere : 4 diff --git a/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif index 74c996d..4174ef6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket44_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 44: 6 - Hydrophobicity Score : 1.8889 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.4444 -9 - Pocket volume (Monte Carlo) : 347.0500 +9 - Pocket volume (Monte Carlo) : 357.3552 10 -Pocket volume (convex hull) : 21.3182 11 - Charge Score : 1 12 - Local hydrophobic density Score : 4.8571 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17342 C CE . LYS E . 204 ? -77.027 -75.566 21.457 0.00 0 E -ATOM 17336 C CA . LYS E . 204 ? -73.553 -77.261 24.177 0.00 0 E -ATOM 17340 C CG . LYS E . 204 ? -75.080 -76.931 22.210 0.00 0 E -ATOM 17335 N N . LYS E . 204 ? -72.951 -76.153 24.934 -1.09 0 E -ATOM 17341 C CD . LYS E . 204 ? -75.516 -75.589 21.644 0.00 0 E -ATOM 17327 C C . HIS E . 203 ? -72.708 -76.230 26.241 0.00 0 E -ATOM 17325 N N . HIS E . 203 ? -72.735 -74.955 28.260 -1.09 0 E -ATOM 17322 C CB . THR E . 202 ? -74.963 -73.534 30.567 0.00 0 E -ATOM 17328 O O . HIS E . 203 ? -72.872 -77.258 26.897 0.00 0 E -ATOM 17321 O O . THR E . 202 ? -73.139 -72.728 28.330 0.00 0 E -ATOM 17343 N NZ . LYS E . 204 ? -77.526 -74.220 21.068 0.00 0 E -ATOM 16885 C CB . ASP E . 148 ? -72.505 -69.560 22.045 0.00 0 E -ATOM 16884 O O . ASP E . 148 ? -70.748 -71.428 23.835 -3.21 0 E -ATOM 17366 C C . SER E . 208 ? -74.873 -79.487 32.399 0.00 0 E -ATOM 17354 O O . SER E . 206 ? -74.557 -79.534 27.739 0.00 0 E -ATOM 17324 C CG2 . THR E . 202 ? -75.503 -74.069 31.887 0.00 0 E -ATOM 17319 C CA . THR E . 202 ? -73.514 -74.013 30.332 0.00 0 E -ATOM 17360 O O . THR E . 207 ? -77.696 -79.899 29.785 -4.02 0 E -ATOM 17320 C C . THR E . 202 ? -73.115 -73.839 28.873 0.00 0 E -ATOM 16903 O OD1 . ASN E . 150 ? -75.211 -67.230 28.738 0.00 0 E -ATOM 16892 O O . ILE E . 149 ? -71.977 -68.072 26.900 -2.69 0 E -ATOM 16901 C CB . ASN E . 150 ? -74.184 -69.314 29.303 0.00 0 E -ATOM 16891 C C . ILE E . 149 ? -71.639 -69.197 27.241 0.00 0 E -ATOM 16889 N N . ILE E . 149 ? -70.978 -69.488 24.960 -2.19 0 E -ATOM 17326 C CA . HIS E . 203 ? -72.200 -74.989 26.910 0.00 0 E -ATOM 16883 C C . ASP E . 148 ? -70.923 -70.210 23.850 0.00 0 E -ATOM 16890 C CA . ILE E . 149 ? -70.866 -70.081 26.276 0.00 0 E +ATOM 17342 C CE . LYS L . 204 ? -77.027 -75.566 21.457 0.00 0 L +ATOM 17336 C CA . LYS L . 204 ? -73.553 -77.261 24.177 0.00 0 L +ATOM 17340 C CG . LYS L . 204 ? -75.080 -76.931 22.210 0.00 0 L +ATOM 17335 N N . LYS L . 204 ? -72.951 -76.153 24.934 -1.09 0 L +ATOM 17341 C CD . LYS L . 204 ? -75.516 -75.589 21.644 0.00 0 L +ATOM 17327 C C . HIS L . 203 ? -72.708 -76.230 26.241 0.00 0 L +ATOM 17325 N N . HIS L . 203 ? -72.735 -74.955 28.260 -1.09 0 L +ATOM 17322 C CB . THR L . 202 ? -74.963 -73.534 30.567 0.00 0 L +ATOM 17328 O O . HIS L . 203 ? -72.872 -77.258 26.897 0.00 0 L +ATOM 17321 O O . THR L . 202 ? -73.139 -72.728 28.330 0.00 0 L +ATOM 17343 N NZ . LYS L . 204 ? -77.526 -74.220 21.068 0.00 0 L +ATOM 16885 C CB . ASP L . 148 ? -72.505 -69.560 22.045 0.00 0 L +ATOM 16884 O O . ASP L . 148 ? -70.748 -71.428 23.835 -3.21 0 L +ATOM 17366 C C . SER L . 208 ? -74.873 -79.487 32.399 0.00 0 L +ATOM 17354 O O . SER L . 206 ? -74.557 -79.534 27.739 0.00 0 L +ATOM 17324 C CG2 . THR L . 202 ? -75.503 -74.069 31.887 0.00 0 L +ATOM 17319 C CA . THR L . 202 ? -73.514 -74.013 30.332 0.00 0 L +ATOM 17360 O O . THR L . 207 ? -77.696 -79.899 29.785 -4.02 0 L +ATOM 17320 C C . THR L . 202 ? -73.115 -73.839 28.873 0.00 0 L +ATOM 16903 O OD1 . ASN L . 150 ? -75.211 -67.230 28.738 0.00 0 L +ATOM 16892 O O . ILE L . 149 ? -71.977 -68.072 26.900 -2.69 0 L +ATOM 16901 C CB . ASN L . 150 ? -74.184 -69.314 29.303 0.00 0 L +ATOM 16891 C C . ILE L . 149 ? -71.639 -69.197 27.241 0.00 0 L +ATOM 16889 N N . ILE L . 149 ? -70.978 -69.488 24.960 -2.19 0 L +ATOM 17326 C CA . HIS L . 203 ? -72.200 -74.989 26.910 0.00 0 L +ATOM 16883 C C . ASP L . 148 ? -70.923 -70.210 23.850 0.00 0 L +ATOM 16890 C CA . ILE L . 149 ? -70.866 -70.081 26.276 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr index 4b3e082..2a7492d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket44_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2008 HEADER 6 - Hydrophobicity Score : 1.8889 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.4444 -HEADER 9 - Real volume (approximation) : 347.0500 +HEADER 9 - Real volume (approximation) : 357.3552 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 4.8571 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif index be73535..3ce3915 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket45_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 45: 6 - Hydrophobicity Score : 3.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.4000 -9 - Pocket volume (Monte Carlo) : 282.3750 +9 - Pocket volume (Monte Carlo) : 268.7063 10 -Pocket volume (convex hull) : 13.1578 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr index 18853af..3ebb734 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket45_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5228 HEADER 6 - Hydrophobicity Score : 3.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.4000 -HEADER 9 - Real volume (approximation) : 282.3750 +HEADER 9 - Real volume (approximation) : 268.7063 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif index b4dd479..91b0594 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket46_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 46: 6 - Hydrophobicity Score : 32.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 268.3271 +9 - Pocket volume (Monte Carlo) : 279.1112 10 -Pocket volume (convex hull) : 9.2604 11 - Charge Score : 1 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr index b758577..3866422 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket46_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2260 HEADER 6 - Hydrophobicity Score : 32.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 268.3271 +HEADER 9 - Real volume (approximation) : 279.1112 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif index f5ece49..0b37d8a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket47_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 47: 6 - Hydrophobicity Score : 18.0714 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 4.4286 -9 - Pocket volume (Monte Carlo) : 368.3189 +9 - Pocket volume (Monte Carlo) : 380.0536 10 -Pocket volume (convex hull) : 70.1718 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.4800 @@ -39,34 +39,34 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16875 O O . LYS E . 147 ? -68.286 -69.566 22.807 -6.43 0 E -ATOM 17046 C CD1 . TRP E . 168 ? -66.089 -65.141 25.768 0.00 0 E -ATOM 17128 C CD1 . TYR E . 178 ? -63.657 -68.069 20.175 0.00 0 E -ATOM 16877 C CG . LYS E . 147 ? -67.712 -67.473 19.412 0.00 0 E -ATOM 17044 C CB . TRP E . 168 ? -64.063 -63.788 24.862 0.00 0 E -ATOM 17126 C CB . TYR E . 178 ? -63.327 -69.820 21.950 0.00 0 E -ATOM 16852 C CZ . PHE E . 144 ? -65.345 -70.420 25.569 0.00 0 E -ATOM 16879 C CE . LYS E . 147 ? -67.534 -65.257 18.287 0.00 0 E -ATOM 17045 C CG . TRP E . 168 ? -65.362 -63.965 25.599 0.00 0 E -ATOM 17137 O O . SER E . 179 ? -62.122 -67.125 25.740 0.00 0 E -ATOM 17057 O O . THR E . 169 ? -61.705 -65.030 22.083 -7.50 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 17067 O OD1 . ASP E . 170 ? -60.504 -61.845 19.209 -0.54 0 E -ATOM 17062 C CA . ASP E . 170 ? -60.198 -64.655 19.757 0.00 0 E -ATOM 17043 O O . TRP E . 168 ? -61.349 -62.370 24.482 -2.28 0 E -ATOM 17130 C CE1 . TYR E . 178 ? -63.946 -67.679 18.878 0.00 0 E -ATOM 16587 C CE . LYS E . 108 ? -64.069 -61.703 15.448 0.00 0 E -ATOM 16425 C CG1 . VAL E . 88 ? -60.055 -65.642 11.750 0.00 0 E -ATOM 16427 N N . GLY E . 89 ? -61.082 -63.097 10.050 0.00 0 E -ATOM 16428 C CA . GLY E . 89 ? -61.135 -61.675 10.372 0.00 0 E -ATOM 16602 C CG . GLU E . 110 ? -65.166 -66.931 13.819 0.00 0 E -ATOM 17073 C CB . GLN E . 171 ? -60.912 -68.264 16.584 0.00 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16604 O OE1 . GLU E . 110 ? -66.667 -65.826 15.287 -1.07 0 E -ATOM 17133 O OH . TYR E . 178 ? -64.501 -68.242 16.630 0.00 0 E -ATOM 17065 C CB . ASP E . 170 ? -59.365 -63.866 18.744 0.00 0 E -ATOM 17072 O O . GLN E . 171 ? -58.017 -67.401 17.354 -1.21 0 E -ATOM 17069 N N . GLN E . 171 ? -60.530 -66.622 18.373 -3.28 0 E -ATOM 16592 O O . LEU E . 109 ? -63.218 -65.635 10.889 -1.07 0 E -ATOM 16585 C CG . LYS E . 108 ? -65.429 -62.605 13.543 0.00 0 E +ATOM 16875 O O . LYS L . 147 ? -68.286 -69.566 22.807 -6.43 0 L +ATOM 17046 C CD1 . TRP L . 168 ? -66.089 -65.141 25.768 0.00 0 L +ATOM 17128 C CD1 . TYR L . 178 ? -63.657 -68.069 20.175 0.00 0 L +ATOM 16877 C CG . LYS L . 147 ? -67.712 -67.473 19.412 0.00 0 L +ATOM 17044 C CB . TRP L . 168 ? -64.063 -63.788 24.862 0.00 0 L +ATOM 17126 C CB . TYR L . 178 ? -63.327 -69.820 21.950 0.00 0 L +ATOM 16852 C CZ . PHE L . 144 ? -65.345 -70.420 25.569 0.00 0 L +ATOM 16879 C CE . LYS L . 147 ? -67.534 -65.257 18.287 0.00 0 L +ATOM 17045 C CG . TRP L . 168 ? -65.362 -63.965 25.599 0.00 0 L +ATOM 17137 O O . SER L . 179 ? -62.122 -67.125 25.740 0.00 0 L +ATOM 17057 O O . THR L . 169 ? -61.705 -65.030 22.083 -7.50 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 17067 O OD1 . ASP L . 170 ? -60.504 -61.845 19.209 -0.54 0 L +ATOM 17062 C CA . ASP L . 170 ? -60.198 -64.655 19.757 0.00 0 L +ATOM 17043 O O . TRP L . 168 ? -61.349 -62.370 24.482 -2.28 0 L +ATOM 17130 C CE1 . TYR L . 178 ? -63.946 -67.679 18.878 0.00 0 L +ATOM 16587 C CE . LYS L . 108 ? -64.069 -61.703 15.448 0.00 0 L +ATOM 16425 C CG1 . VAL L . 88 ? -60.055 -65.642 11.750 0.00 0 L +ATOM 16427 N N . GLY L . 89 ? -61.082 -63.097 10.050 0.00 0 L +ATOM 16428 C CA . GLY L . 89 ? -61.135 -61.675 10.372 0.00 0 L +ATOM 16602 C CG . GLU L . 110 ? -65.166 -66.931 13.819 0.00 0 L +ATOM 17073 C CB . GLN L . 171 ? -60.912 -68.264 16.584 0.00 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16604 O OE1 . GLU L . 110 ? -66.667 -65.826 15.287 -1.07 0 L +ATOM 17133 O OH . TYR L . 178 ? -64.501 -68.242 16.630 0.00 0 L +ATOM 17065 C CB . ASP L . 170 ? -59.365 -63.866 18.744 0.00 0 L +ATOM 17072 O O . GLN L . 171 ? -58.017 -67.401 17.354 -1.21 0 L +ATOM 17069 N N . GLN L . 171 ? -60.530 -66.622 18.373 -3.28 0 L +ATOM 16592 O O . LEU L . 109 ? -63.218 -65.635 10.889 -1.07 0 L +ATOM 16585 C CG . LYS L . 108 ? -65.429 -62.605 13.543 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr index c434ee2..0d549a5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket47_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1334 HEADER 6 - Hydrophobicity Score : 18.0714 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 4.4286 -HEADER 9 - Real volume (approximation) : 368.3189 +HEADER 9 - Real volume (approximation) : 380.0536 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.4800 HEADER 12 - Number of apolar alpha sphere : 25 diff --git a/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif index 6f0c91a..623bda3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket48_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 48: 6 - Hydrophobicity Score : -10.5714 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.7143 -9 - Pocket volume (Monte Carlo) : 222.3966 +9 - Pocket volume (Monte Carlo) : 225.1228 10 -Pocket volume (convex hull) : 7.3751 11 - Charge Score : 1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr index 69f101e..3a5a1d0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket48_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.6275 HEADER 6 - Hydrophobicity Score : -10.5714 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.7143 -HEADER 9 - Real volume (approximation) : 222.3966 +HEADER 9 - Real volume (approximation) : 225.1228 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif index 3d4c39f..6f6f505 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket49_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 49: 6 - Hydrophobicity Score : 25.2500 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 207.5144 +9 - Pocket volume (Monte Carlo) : 205.6647 10 -Pocket volume (convex hull) : 5.7104 11 - Charge Score : 1 12 - Local hydrophobic density Score : 6.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr index 43b4d4e..17a63a3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket49_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2531 HEADER 6 - Hydrophobicity Score : 25.2500 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 207.5144 +HEADER 9 - Real volume (approximation) : 205.6647 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7 diff --git a/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif index e7ec164..d0dd3d0 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket4_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 4: 6 - Hydrophobicity Score : 19.7143 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5714 -9 - Pocket volume (Monte Carlo) : 179.0169 +9 - Pocket volume (Monte Carlo) : 179.1526 10 -Pocket volume (convex hull) : 1.8821 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr index 5e9c1d8..49abf5c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket4_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2546 HEADER 6 - Hydrophobicity Score : 19.7143 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5714 -HEADER 9 - Real volume (approximation) : 179.0169 +HEADER 9 - Real volume (approximation) : 179.1526 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif index 69ae9fd..46de296 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket50_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 50: 6 - Hydrophobicity Score : 21.7500 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 325.7914 +9 - Pocket volume (Monte Carlo) : 318.4026 10 -Pocket volume (convex hull) : 22.7071 11 - Charge Score : 1 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr index 5f29df8..d549cfd 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket50_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.8378 HEADER 6 - Hydrophobicity Score : 21.7500 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 325.7914 +HEADER 9 - Real volume (approximation) : 318.4026 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif index 2bc4900..8e05e55 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket51_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 51: 6 - Hydrophobicity Score : 19.2222 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2222 -9 - Pocket volume (Monte Carlo) : 356.0140 +9 - Pocket volume (Monte Carlo) : 349.6305 10 -Pocket volume (convex hull) : 21.9333 11 - Charge Score : 1 12 - Local hydrophobic density Score : 11.2857 diff --git a/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr index d2c5b4f..5bc3cd6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket51_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1535 HEADER 6 - Hydrophobicity Score : 19.2222 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2222 -HEADER 9 - Real volume (approximation) : 356.0140 +HEADER 9 - Real volume (approximation) : 349.6305 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 11.2857 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif index a2c2b7b..1b059cb 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket52_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 52: 6 - Hydrophobicity Score : 38.6667 7 - Polarity Score : 2 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 231.0180 +9 - Pocket volume (Monte Carlo) : 227.9354 10 -Pocket volume (convex hull) : 3.1309 11 - Charge Score : -1 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr index c92cc7b..b1c574f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket52_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1851 HEADER 6 - Hydrophobicity Score : 38.6667 HEADER 7 - Polarity Score : 2 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 231.0180 +HEADER 9 - Real volume (approximation) : 227.9354 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif index 2c66c33..3d0d277 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket53_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 53: 6 - Hydrophobicity Score : 6.5000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 289.3776 +9 - Pocket volume (Monte Carlo) : 292.1613 10 -Pocket volume (convex hull) : 15.6164 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr index 47f61e7..74abb23 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket53_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2151 HEADER 6 - Hydrophobicity Score : 6.5000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 289.3776 +HEADER 9 - Real volume (approximation) : 292.1613 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif index 596f1f8..8551820 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket54_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 54: 6 - Hydrophobicity Score : 27.1538 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.3077 -9 - Pocket volume (Monte Carlo) : 242.6891 +9 - Pocket volume (Monte Carlo) : 244.0606 10 -Pocket volume (convex hull) : 26.9085 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr index 7daeb6c..562acff 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket54_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1404 HEADER 6 - Hydrophobicity Score : 27.1538 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.3077 -HEADER 9 - Real volume (approximation) : 242.6891 +HEADER 9 - Real volume (approximation) : 244.0606 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/3VI4_out/pockets/pocket55_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif index 7b7a72b..ab5a336 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket55_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 55: 6 - Hydrophobicity Score : 50.5714 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.8571 -9 - Pocket volume (Monte Carlo) : 176.9662 +9 - Pocket volume (Monte Carlo) : 178.0491 10 -Pocket volume (convex hull) : 3.1319 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 @@ -39,18 +39,18 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22064 C CA . SER H . 165 ? -9.776 -28.684 -80.737 0.00 0 H -ATOM 22084 C CG1 . VAL H . 168 ? -4.658 -29.745 -83.326 0.00 0 H -ATOM 22066 O O . SER H . 165 ? -8.117 -30.306 -80.132 0.00 0 H -ATOM 22083 C CB . VAL H . 168 ? -5.636 -30.613 -82.549 0.00 0 H -ATOM 22085 C CG2 . VAL H . 168 ? -7.001 -30.552 -83.217 0.00 0 H -ATOM 22067 C CB . SER H . 165 ? -9.953 -27.737 -79.543 0.00 0 H -ATOM 22006 O O . VAL H . 157 ? -4.268 -23.857 -83.779 0.00 0 H -ATOM 22048 O O . GLY H . 162 ? -12.554 -24.575 -81.457 0.00 0 H -ATOM 22046 C CA . GLY H . 162 ? -11.566 -23.038 -82.999 0.00 0 H -ATOM 22016 C CG2 . THR H . 158 ? -8.278 -22.311 -83.734 0.00 0 H -ATOM 22058 O O . LEU H . 164 ? -10.206 -27.519 -83.238 -2.14 0 H -ATOM 22023 C CD1 . TRP H . 159 ? -6.452 -27.993 -85.977 0.00 0 H -ATOM 22017 N N . TRP H . 159 ? -8.231 -25.038 -85.933 0.00 0 H -ATOM 22011 C CA . THR H . 158 ? -6.601 -23.389 -85.242 0.00 0 H +ATOM 22064 C CA . SER F . 165 ? -9.776 -28.684 -80.737 0.00 0 F +ATOM 22084 C CG1 . VAL F . 168 ? -4.658 -29.745 -83.326 0.00 0 F +ATOM 22066 O O . SER F . 165 ? -8.117 -30.306 -80.132 0.00 0 F +ATOM 22083 C CB . VAL F . 168 ? -5.636 -30.613 -82.549 0.00 0 F +ATOM 22085 C CG2 . VAL F . 168 ? -7.001 -30.552 -83.217 0.00 0 F +ATOM 22067 C CB . SER F . 165 ? -9.953 -27.737 -79.543 0.00 0 F +ATOM 22006 O O . VAL F . 157 ? -4.268 -23.857 -83.779 0.00 0 F +ATOM 22048 O O . GLY F . 162 ? -12.554 -24.575 -81.457 0.00 0 F +ATOM 22046 C CA . GLY F . 162 ? -11.566 -23.038 -82.999 0.00 0 F +ATOM 22016 C CG2 . THR F . 158 ? -8.278 -22.311 -83.734 0.00 0 F +ATOM 22058 O O . LEU F . 164 ? -10.206 -27.519 -83.238 -2.14 0 F +ATOM 22023 C CD1 . TRP F . 159 ? -6.452 -27.993 -85.977 0.00 0 F +ATOM 22017 N N . TRP F . 159 ? -8.231 -25.038 -85.933 0.00 0 F +ATOM 22011 C CA . THR F . 158 ? -6.601 -23.389 -85.242 0.00 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr index 54693d5..a49d0e6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket55_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2995 HEADER 6 - Hydrophobicity Score : 50.5714 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.8571 -HEADER 9 - Real volume (approximation) : 176.9662 +HEADER 9 - Real volume (approximation) : 178.0491 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/3VI4_out/pockets/pocket56_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif index dfc03a5..282e2c5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket56_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 56: 6 - Hydrophobicity Score : 37.1818 7 - Polarity Score : 13 8 - Amino Acid based volume Score : 4.8636 -9 - Pocket volume (Monte Carlo) : 452.8407 +9 - Pocket volume (Monte Carlo) : 456.9990 10 -Pocket volume (convex hull) : 130.2539 11 - Charge Score : 1 12 - Local hydrophobic density Score : 11.3913 @@ -52,10 +52,10 @@ ATOM 15068 O OH . TYR D . 355 ? -53.284 -42.438 -17.418 0.00 0 ATOM 13200 C CG . ARG D . 117 ? -52.272 -35.942 -14.573 0.00 0 D ATOM 13228 N N . TYR D . 121 ? -59.283 -40.760 -16.315 -1.09 0 D ATOM 13526 C CG1 . ILE D . 156 ? -53.493 -47.244 -13.491 0.00 0 D -ATOM 17698 O OH . TYR F . 32 ? -52.160 -43.266 -6.490 0.00 0 F -ATOM 18242 C CD1 . LEU F . 100 ? -55.990 -42.016 -7.665 0.00 0 F +ATOM 17698 O OH . TYR H . 32 ? -52.160 -43.266 -6.490 0.00 0 H +ATOM 18242 C CD1 . LEU H . 100 ? -55.990 -42.016 -7.665 0.00 0 H ATOM 13522 C CA . ILE D . 156 ? -55.823 -46.336 -13.149 0.00 0 D -ATOM 18256 C CD2 . LEU F . 102 ? -58.364 -43.628 -10.096 0.00 0 F +ATOM 18256 C CD2 . LEU H . 102 ? -58.364 -43.628 -10.096 0.00 0 H ATOM 13524 O O . ILE D . 156 ? -56.955 -44.359 -13.903 -3.21 0 D ATOM 15095 C CB . SER D . 359 ? -49.907 -40.471 -17.663 0.00 0 D ATOM 15635 C CZ . PHE D . 430 ? -53.217 -36.451 -20.369 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr index af55122..5c658ae 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket56_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0883 HEADER 6 - Hydrophobicity Score : 37.1818 HEADER 7 - Polarity Score : 13 HEADER 8 - Volume Score : 4.8636 -HEADER 9 - Real volume (approximation) : 452.8407 +HEADER 9 - Real volume (approximation) : 456.9990 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 11.3913 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif index aac7575..bfe7f9a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket57_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 57: 6 - Hydrophobicity Score : -2.6250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.1250 -9 - Pocket volume (Monte Carlo) : 210.8163 +9 - Pocket volume (Monte Carlo) : 213.2992 10 -Pocket volume (convex hull) : 2.5981 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr index 95b4059..e9432ed 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket57_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4102 HEADER 6 - Hydrophobicity Score : -2.6250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.1250 -HEADER 9 - Real volume (approximation) : 210.8163 +HEADER 9 - Real volume (approximation) : 213.2992 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif index c8e5624..b25913e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket58_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 58: 6 - Hydrophobicity Score : 29.3750 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.3750 -9 - Pocket volume (Monte Carlo) : 155.3635 +9 - Pocket volume (Monte Carlo) : 155.6594 10 -Pocket volume (convex hull) : 2.8868 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr index 64f7c9f..e9966c1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket58_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0856 HEADER 6 - Hydrophobicity Score : 29.3750 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.3750 -HEADER 9 - Real volume (approximation) : 155.3635 +HEADER 9 - Real volume (approximation) : 155.6594 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif index dec4690..e695090 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket59_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 59: 6 - Hydrophobicity Score : -6.3846 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 3.6923 -9 - Pocket volume (Monte Carlo) : 464.5206 +9 - Pocket volume (Monte Carlo) : 471.5990 10 -Pocket volume (convex hull) : 61.7974 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.0000 @@ -58,22 +58,22 @@ ATOM 5632 C CB . MET B . 150 ? 11.015 -25.860 -36.955 0.00 0 ATOM 5606 C CA . THR B . 147 ? 7.566 -28.441 -36.913 0.00 0 B ATOM 5643 N ND2 . ASN B . 151 ? 10.320 -25.538 -43.725 0.00 0 B ATOM 5640 C CB . ASN B . 151 ? 8.942 -25.554 -41.722 0.00 0 B -ATOM 19573 C CD1 . LEU G . 59 ? 9.564 -29.761 -46.227 0.00 0 G -ATOM 19565 O OD1 . ASN G . 58 ? 14.110 -26.833 -42.618 -3.62 0 G +ATOM 19573 C CD1 . LEU E . 59 ? 9.564 -29.761 -46.227 0.00 0 E +ATOM 19565 O OD1 . ASN E . 58 ? 14.110 -26.833 -42.618 -3.62 0 E ATOM 5637 C CA . ASN B . 151 ? 9.999 -24.703 -41.033 0.00 0 B -ATOM 19556 O O . SER G . 57 ? 13.184 -30.163 -45.700 0.00 0 G -ATOM 19558 O OG . SER G . 57 ? 16.213 -30.032 -43.758 0.00 0 G -ATOM 19610 O OD1 . ASP G . 65 ? 4.711 -31.002 -44.730 -2.28 0 G +ATOM 19556 O O . SER E . 57 ? 13.184 -30.163 -45.700 0.00 0 E +ATOM 19558 O OG . SER E . 57 ? 16.213 -30.032 -43.758 0.00 0 E +ATOM 19610 O OD1 . ASP E . 65 ? 4.711 -31.002 -44.730 -2.28 0 E ATOM 5642 O OD1 . ASN B . 151 ? 8.081 -25.524 -43.949 -6.17 0 B ATOM 5613 C CA . ASP B . 148 ? 5.373 -26.069 -38.917 0.00 0 B ATOM 5619 O OD2 . ASP B . 148 ? 2.626 -26.788 -40.642 -0.54 0 B ATOM 5618 O OD1 . ASP B . 148 ? 2.884 -28.056 -38.864 -0.14 0 B ATOM 5617 C CG . ASP B . 148 ? 3.073 -26.990 -39.487 0.00 0 B -ATOM 19611 O OD2 . ASP G . 65 ? 2.593 -31.063 -44.138 -0.95 0 G +ATOM 19611 O OD2 . ASP E . 65 ? 2.593 -31.063 -44.138 -0.95 0 E ATOM 5612 N N . ASP B . 148 ? 5.853 -27.104 -38.015 0.00 0 B ATOM 5610 O OG1 . THR B . 147 ? 5.999 -30.250 -37.313 0.00 0 B ATOM 5607 C C . THR B . 147 ? 7.148 -27.406 -37.957 0.00 0 B ATOM 5641 C CG . ASN B . 151 ? 9.080 -25.538 -43.232 0.00 0 B -ATOM 19560 C CA . ASN G . 58 ? 13.376 -27.393 -45.579 0.00 0 G +ATOM 19560 C CA . ASN E . 58 ? 13.376 -27.393 -45.579 0.00 0 E ATOM 5636 N N . ASN B . 151 ? 9.914 -24.847 -39.603 0.00 0 B # diff --git a/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr index 5a55fb1..9b01d59 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket59_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2494 HEADER 6 - Hydrophobicity Score : -6.3846 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 3.6923 -HEADER 9 - Real volume (approximation) : 464.5206 +HEADER 9 - Real volume (approximation) : 471.5990 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.0000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif index 1a655e7..5f73be2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket5_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 5: 6 - Hydrophobicity Score : 25.7500 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8750 -9 - Pocket volume (Monte Carlo) : 92.9925 +9 - Pocket volume (Monte Carlo) : 92.1497 10 -Pocket volume (convex hull) : 1.9808 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr index a60ce95..376e2f5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket5_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2061 HEADER 6 - Hydrophobicity Score : 25.7500 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8750 -HEADER 9 - Real volume (approximation) : 92.9925 +HEADER 9 - Real volume (approximation) : 92.1497 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif index eb2edbf..56a83f9 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket60_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 60: 6 - Hydrophobicity Score : 3.2286 7 - Polarity Score : 23 8 - Amino Acid based volume Score : 4.1714 -9 - Pocket volume (Monte Carlo) : 1619.2622 +9 - Pocket volume (Monte Carlo) : 1593.5693 10 -Pocket volume (convex hull) : 1207.0831 11 - Charge Score : 3 12 - Local hydrophobic density Score : 30.7778 diff --git a/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr index 78ea868..0dfaaa7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket60_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1722 HEADER 6 - Hydrophobicity Score : 3.2286 HEADER 7 - Polarity Score : 23 HEADER 8 - Volume Score : 4.1714 -HEADER 9 - Real volume (approximation) : 1619.2622 +HEADER 9 - Real volume (approximation) : 1593.5693 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 30.7778 HEADER 12 - Number of apolar alpha sphere : 54 diff --git a/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif index 541c7c8..822a46a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket61_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 61: 6 - Hydrophobicity Score : 31.0000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.6250 -9 - Pocket volume (Monte Carlo) : 391.8379 +9 - Pocket volume (Monte Carlo) : 381.7636 10 -Pocket volume (convex hull) : 22.5374 11 - Charge Score : -1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr index c41ed56..f4cea2b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket61_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1862 HEADER 6 - Hydrophobicity Score : 31.0000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.6250 -HEADER 9 - Real volume (approximation) : 391.8379 +HEADER 9 - Real volume (approximation) : 381.7636 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/3VI4_out/pockets/pocket62_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif index fa0e319..d65eb34 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket62_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 62: 6 - Hydrophobicity Score : -5.5000 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.9000 -9 - Pocket volume (Monte Carlo) : 297.1882 +9 - Pocket volume (Monte Carlo) : 299.5143 10 -Pocket volume (convex hull) : 16.2895 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr index 0424712..fdb6a4f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket62_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3056 HEADER 6 - Hydrophobicity Score : -5.5000 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.9000 -HEADER 9 - Real volume (approximation) : 297.1882 +HEADER 9 - Real volume (approximation) : 299.5143 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif index b0a5017..3a05cdd 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket63_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 63: 6 - Hydrophobicity Score : 9.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.2857 -9 - Pocket volume (Monte Carlo) : 216.4619 +9 - Pocket volume (Monte Carlo) : 215.0714 10 -Pocket volume (convex hull) : 8.1542 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 @@ -39,22 +39,22 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18377 C CB . SER F . 118 ? -60.969 -40.268 35.456 0.00 0 F -ATOM 18376 O O . SER F . 118 ? -58.030 -39.997 36.105 -2.95 0 F -ATOM 18811 O OD2 . ASP F . 178 ? -63.042 -44.578 37.781 -0.81 0 F -ATOM 18375 C C . SER F . 118 ? -58.519 -40.666 35.209 0.00 0 F -ATOM 18819 C CD2 . LEU F . 179 ? -56.215 -47.547 37.968 0.00 0 F -ATOM 18384 N N . LYS F . 120 ? -54.710 -42.452 36.321 0.00 0 F -ATOM 18380 C CA . ALA F . 119 ? -56.971 -42.543 35.522 0.00 0 F -ATOM 18389 C CG . LYS F . 120 ? -53.702 -41.530 38.786 0.00 0 F -ATOM 18405 O OG1 . THR F . 122 ? -52.697 -46.362 38.614 -7.50 0 F -ATOM 18391 C CE . LYS F . 120 ? -53.684 -41.493 41.290 0.00 0 F -ATOM 18808 C CB . ASP F . 178 ? -61.412 -45.623 36.378 0.00 0 F -ATOM 18379 N N . ALA F . 119 ? -57.991 -41.808 34.778 0.00 0 F -ATOM 18817 C CG . LEU F . 179 ? -57.325 -48.551 38.214 0.00 0 F -ATOM 18803 O OG . SER F . 177 ? -60.535 -49.441 39.307 -4.29 0 F -ATOM 18804 N N . ASP F . 178 ? -61.608 -47.880 37.317 -2.19 0 F -ATOM 18802 C CB . SER F . 177 ? -61.917 -49.362 39.617 0.00 0 F -ATOM 18807 O O . ASP F . 178 ? -58.958 -46.626 35.479 -1.07 0 F -ATOM 18383 C CB . ALA F . 119 ? -56.854 -43.962 34.984 0.00 0 F +ATOM 18377 C CB . SER H . 118 ? -60.969 -40.268 35.456 0.00 0 H +ATOM 18376 O O . SER H . 118 ? -58.030 -39.997 36.105 -2.95 0 H +ATOM 18811 O OD2 . ASP H . 178 ? -63.042 -44.578 37.781 -0.81 0 H +ATOM 18375 C C . SER H . 118 ? -58.519 -40.666 35.209 0.00 0 H +ATOM 18819 C CD2 . LEU H . 179 ? -56.215 -47.547 37.968 0.00 0 H +ATOM 18384 N N . LYS H . 120 ? -54.710 -42.452 36.321 0.00 0 H +ATOM 18380 C CA . ALA H . 119 ? -56.971 -42.543 35.522 0.00 0 H +ATOM 18389 C CG . LYS H . 120 ? -53.702 -41.530 38.786 0.00 0 H +ATOM 18405 O OG1 . THR H . 122 ? -52.697 -46.362 38.614 -7.50 0 H +ATOM 18391 C CE . LYS H . 120 ? -53.684 -41.493 41.290 0.00 0 H +ATOM 18808 C CB . ASP H . 178 ? -61.412 -45.623 36.378 0.00 0 H +ATOM 18379 N N . ALA H . 119 ? -57.991 -41.808 34.778 0.00 0 H +ATOM 18817 C CG . LEU H . 179 ? -57.325 -48.551 38.214 0.00 0 H +ATOM 18803 O OG . SER H . 177 ? -60.535 -49.441 39.307 -4.29 0 H +ATOM 18804 N N . ASP H . 178 ? -61.608 -47.880 37.317 -2.19 0 H +ATOM 18802 C CB . SER H . 177 ? -61.917 -49.362 39.617 0.00 0 H +ATOM 18807 O O . ASP H . 178 ? -58.958 -46.626 35.479 -1.07 0 H +ATOM 18383 C CB . ALA H . 119 ? -56.854 -43.962 34.984 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr index 6789239..3201d65 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket63_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2035 HEADER 6 - Hydrophobicity Score : 9.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.2857 -HEADER 9 - Real volume (approximation) : 216.4619 +HEADER 9 - Real volume (approximation) : 215.0714 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/3VI4_out/pockets/pocket64_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif index 14dec13..186b4b4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket64_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 64: 6 - Hydrophobicity Score : 40.6667 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 355.8832 +9 - Pocket volume (Monte Carlo) : 356.1707 10 -Pocket volume (convex hull) : 34.5275 11 - Charge Score : 2 12 - Local hydrophobic density Score : 20.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr index 78df43d..570809f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket64_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1559 HEADER 6 - Hydrophobicity Score : 40.6667 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 355.8832 +HEADER 9 - Real volume (approximation) : 356.1707 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 20.0000 HEADER 12 - Number of apolar alpha sphere : 21 diff --git a/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif index f3cb210..08288e4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket65_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 65: 6 - Hydrophobicity Score : 3.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.1250 -9 - Pocket volume (Monte Carlo) : 256.7487 +9 - Pocket volume (Monte Carlo) : 250.9064 10 -Pocket volume (convex hull) : 16.5500 11 - Charge Score : 0 12 - Local hydrophobic density Score : 14.0000 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16833 N ND2 . ASN E . 142 ? -57.154 -72.090 29.956 -1.09 0 E -ATOM 16669 O OG1 . THR E . 119 ? -59.931 -77.087 29.378 -3.21 0 E -ATOM 18543 O OG1 . THR F . 142 ? -55.557 -75.740 33.919 0.00 0 F -ATOM 16667 O O . THR E . 119 ? -61.217 -75.329 31.637 0.00 0 E -ATOM 18878 C CG2 . THR F . 187 ? -54.010 -75.645 31.468 0.00 0 F -ATOM 18506 C CB . THR F . 137 ? -58.551 -82.150 32.488 0.00 0 F -ATOM 18527 C CB . MET F . 140 ? -53.267 -81.072 32.099 0.00 0 F -ATOM 18877 O OG1 . THR F . 187 ? -52.404 -76.633 30.003 -4.29 0 F -ATOM 16670 C CG2 . THR E . 119 ? -60.703 -79.320 29.716 0.00 0 E -ATOM 18508 C CG2 . THR F . 137 ? -59.285 -82.675 31.252 0.00 0 F -ATOM 18544 C CG2 . THR F . 142 ? -55.232 -73.484 34.627 0.00 0 F -ATOM 16682 C CB . SER E . 121 ? -59.615 -74.402 35.787 0.00 0 E -ATOM 16831 C CG . ASN E . 142 ? -58.449 -72.180 29.716 0.00 0 E -ATOM 16668 C CB . THR E . 119 ? -60.597 -77.926 30.326 0.00 0 E -ATOM 18507 O OG1 . THR F . 137 ? -59.442 -81.306 33.225 -7.50 0 F -ATOM 18876 C CB . THR F . 187 ? -52.733 -76.465 31.383 0.00 0 F -ATOM 18526 O O . MET F . 140 ? -54.411 -80.818 34.941 -2.14 0 F -ATOM 18528 C CG . MET F . 140 ? -52.758 -81.813 30.867 0.00 0 F -ATOM 18530 C CE . MET F . 140 ? -51.264 -79.854 29.556 0.00 0 F -ATOM 18509 N N . ASN F . 138 ? -56.241 -84.251 32.116 -1.09 0 F -ATOM 18513 C CB . ASN F . 138 ? -55.316 -85.174 30.015 0.00 0 F -ATOM 16830 C CB . ASN E . 142 ? -58.894 -73.212 28.699 0.00 0 E -ATOM 16840 O OD1 . ASN E . 143 ? -57.295 -74.737 26.292 -3.62 0 E +ATOM 16833 N ND2 . ASN L . 142 ? -57.154 -72.090 29.956 -1.09 0 L +ATOM 16669 O OG1 . THR L . 119 ? -59.931 -77.087 29.378 -3.21 0 L +ATOM 18543 O OG1 . THR H . 142 ? -55.557 -75.740 33.919 0.00 0 H +ATOM 16667 O O . THR L . 119 ? -61.217 -75.329 31.637 0.00 0 L +ATOM 18878 C CG2 . THR H . 187 ? -54.010 -75.645 31.468 0.00 0 H +ATOM 18506 C CB . THR H . 137 ? -58.551 -82.150 32.488 0.00 0 H +ATOM 18527 C CB . MET H . 140 ? -53.267 -81.072 32.099 0.00 0 H +ATOM 18877 O OG1 . THR H . 187 ? -52.404 -76.633 30.003 -4.29 0 H +ATOM 16670 C CG2 . THR L . 119 ? -60.703 -79.320 29.716 0.00 0 L +ATOM 18508 C CG2 . THR H . 137 ? -59.285 -82.675 31.252 0.00 0 H +ATOM 18544 C CG2 . THR H . 142 ? -55.232 -73.484 34.627 0.00 0 H +ATOM 16682 C CB . SER L . 121 ? -59.615 -74.402 35.787 0.00 0 L +ATOM 16831 C CG . ASN L . 142 ? -58.449 -72.180 29.716 0.00 0 L +ATOM 16668 C CB . THR L . 119 ? -60.597 -77.926 30.326 0.00 0 L +ATOM 18507 O OG1 . THR H . 137 ? -59.442 -81.306 33.225 -7.50 0 H +ATOM 18876 C CB . THR H . 187 ? -52.733 -76.465 31.383 0.00 0 H +ATOM 18526 O O . MET H . 140 ? -54.411 -80.818 34.941 -2.14 0 H +ATOM 18528 C CG . MET H . 140 ? -52.758 -81.813 30.867 0.00 0 H +ATOM 18530 C CE . MET H . 140 ? -51.264 -79.854 29.556 0.00 0 H +ATOM 18509 N N . ASN H . 138 ? -56.241 -84.251 32.116 -1.09 0 H +ATOM 18513 C CB . ASN H . 138 ? -55.316 -85.174 30.015 0.00 0 H +ATOM 16830 C CB . ASN L . 142 ? -58.894 -73.212 28.699 0.00 0 L +ATOM 16840 O OD1 . ASN L . 143 ? -57.295 -74.737 26.292 -3.62 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr index 2465fe3..ad54714 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket65_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2386 HEADER 6 - Hydrophobicity Score : 3.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.1250 -HEADER 9 - Real volume (approximation) : 256.7487 +HEADER 9 - Real volume (approximation) : 250.9064 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/3VI4_out/pockets/pocket66_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif index a06d8f9..812f416 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket66_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 66: 6 - Hydrophobicity Score : 16.2500 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 361.1465 +9 - Pocket volume (Monte Carlo) : 360.9319 10 -Pocket volume (convex hull) : 29.2954 11 - Charge Score : 3 12 - Local hydrophobic density Score : 17.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr index dbba8c3..3682328 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket66_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1473 HEADER 6 - Hydrophobicity Score : 16.2500 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 361.1465 +HEADER 9 - Real volume (approximation) : 360.9319 HEADER 10 - Charge Score : 3 HEADER 11 - Local hydrophobic density Score : 17.0000 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif index d13eac7..ab557a3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket67_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 67: 6 - Hydrophobicity Score : 5.5000 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 4.3571 -9 - Pocket volume (Monte Carlo) : 293.4804 +9 - Pocket volume (Monte Carlo) : 305.5135 10 -Pocket volume (convex hull) : 52.4239 11 - Charge Score : 2 12 - Local hydrophobic density Score : 29.4194 @@ -42,7 +42,7 @@ _atom_site.auth_asym_id ATOM 12935 N N . LEU D . 86 ? -66.381 -37.351 -11.829 -2.19 0 D ATOM 13219 O OE2 . GLU D . 119 ? -60.245 -38.817 -8.267 -6.43 0 D ATOM 12920 O O . GLU D . 84 ? -65.581 -37.534 -8.341 -3.21 0 D -ATOM 18248 C CB . ALA F . 101 ? -63.343 -39.942 -7.538 0.00 0 F +ATOM 18248 C CB . ALA H . 101 ? -63.343 -39.942 -7.538 0.00 0 H ATOM 12939 C CB . LEU D . 86 ? -65.194 -35.511 -12.914 0.00 0 D ATOM 12904 O O . GLY D . 81 ? -64.846 -35.772 -4.866 -3.21 0 D ATOM 12879 C CB . ARG D . 78 ? -60.062 -32.591 -6.791 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr index 5526989..fa4e46a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket67_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1249 HEADER 6 - Hydrophobicity Score : 5.5000 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 4.3571 -HEADER 9 - Real volume (approximation) : 293.4804 +HEADER 9 - Real volume (approximation) : 305.5135 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 29.4194 HEADER 12 - Number of apolar alpha sphere : 31 diff --git a/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif index ccc3cd9..9e001de 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket68_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 68: 6 - Hydrophobicity Score : 21.1000 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.9000 -9 - Pocket volume (Monte Carlo) : 374.0271 +9 - Pocket volume (Monte Carlo) : 367.3881 10 -Pocket volume (convex hull) : 22.8488 11 - Charge Score : 0 12 - Local hydrophobic density Score : 23.0000 @@ -39,31 +39,31 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20395 O O . TRP G . 168 ? 8.013 -32.037 -79.021 -0.81 0 G -ATOM 19940 N NZ . LYS G . 108 ? 10.159 -33.737 -71.763 -2.19 0 G -ATOM 20420 O OD2 . ASP G . 170 ? 7.829 -31.334 -73.354 -1.88 0 G -ATOM 20396 C CB . TRP G . 168 ? 9.197 -34.802 -79.528 0.00 0 G -ATOM 20409 O O . THR G . 169 ? 6.540 -34.304 -76.693 -3.21 0 G -ATOM 20226 C C . LYS G . 147 ? 9.479 -41.862 -75.794 0.00 0 G -ATOM 20478 C CB . TYR G . 178 ? 4.809 -38.953 -76.576 0.00 0 G -ATOM 20202 C CE1 . PHE G . 144 ? 5.953 -41.623 -79.534 0.00 0 G -ATOM 20225 C CA . LYS G . 147 ? 8.225 -41.473 -75.042 0.00 0 G -ATOM 20398 C CD1 . TRP G . 168 ? 10.012 -37.117 -80.381 0.00 0 G -ATOM 20480 C CD1 . TYR G . 178 ? 6.076 -37.826 -74.703 0.00 0 G -ATOM 20204 C CZ . PHE G . 144 ? 5.461 -40.789 -80.524 0.00 0 G -ATOM 20489 O O . SER G . 179 ? 5.563 -36.238 -80.357 -1.07 0 G -ATOM 20232 N NZ . LYS G . 147 ? 10.531 -36.745 -72.654 0.00 0 G -ATOM 20233 N N . ASP G . 148 ? 9.370 -42.836 -76.675 0.00 0 G -ATOM 20247 C CG2 . ILE G . 149 ? 9.236 -41.836 -81.741 0.00 0 G -ATOM 20241 N N . ILE G . 149 ? 10.283 -43.465 -79.333 0.00 0 G -ATOM 20244 O O . ILE G . 149 ? 12.335 -43.078 -81.041 -1.62 0 G -ATOM 20227 O O . LYS G . 147 ? 10.548 -41.297 -75.578 -2.28 0 G -ATOM 20234 C CA . ASP G . 148 ? 10.550 -43.602 -76.966 0.00 0 G -ATOM 20239 O OD1 . ASP G . 148 ? 12.995 -44.244 -76.018 -4.69 0 G -ATOM 20400 N NE1 . TRP G . 168 ? 11.080 -37.644 -81.062 -2.19 0 G -ATOM 20231 C CE . LYS G . 147 ? 10.562 -38.044 -73.395 0.00 0 G -ATOM 20401 C CE2 . TRP G . 168 ? 11.958 -36.677 -81.401 0.00 0 G -ATOM 20399 C CD2 . TRP G . 168 ? 11.418 -35.409 -80.892 0.00 0 G -ATOM 20397 C CG . TRP G . 168 ? 10.137 -35.739 -80.243 0.00 0 G -ATOM 20228 C CB . LYS G . 147 ? 8.579 -40.338 -74.067 0.00 0 G +ATOM 20395 O O . TRP E . 168 ? 8.013 -32.037 -79.021 -0.81 0 E +ATOM 19940 N NZ . LYS E . 108 ? 10.159 -33.737 -71.763 -2.19 0 E +ATOM 20420 O OD2 . ASP E . 170 ? 7.829 -31.334 -73.354 -1.88 0 E +ATOM 20396 C CB . TRP E . 168 ? 9.197 -34.802 -79.528 0.00 0 E +ATOM 20409 O O . THR E . 169 ? 6.540 -34.304 -76.693 -3.21 0 E +ATOM 20226 C C . LYS E . 147 ? 9.479 -41.862 -75.794 0.00 0 E +ATOM 20478 C CB . TYR E . 178 ? 4.809 -38.953 -76.576 0.00 0 E +ATOM 20202 C CE1 . PHE E . 144 ? 5.953 -41.623 -79.534 0.00 0 E +ATOM 20225 C CA . LYS E . 147 ? 8.225 -41.473 -75.042 0.00 0 E +ATOM 20398 C CD1 . TRP E . 168 ? 10.012 -37.117 -80.381 0.00 0 E +ATOM 20480 C CD1 . TYR E . 178 ? 6.076 -37.826 -74.703 0.00 0 E +ATOM 20204 C CZ . PHE E . 144 ? 5.461 -40.789 -80.524 0.00 0 E +ATOM 20489 O O . SER E . 179 ? 5.563 -36.238 -80.357 -1.07 0 E +ATOM 20232 N NZ . LYS E . 147 ? 10.531 -36.745 -72.654 0.00 0 E +ATOM 20233 N N . ASP E . 148 ? 9.370 -42.836 -76.675 0.00 0 E +ATOM 20247 C CG2 . ILE E . 149 ? 9.236 -41.836 -81.741 0.00 0 E +ATOM 20241 N N . ILE E . 149 ? 10.283 -43.465 -79.333 0.00 0 E +ATOM 20244 O O . ILE E . 149 ? 12.335 -43.078 -81.041 -1.62 0 E +ATOM 20227 O O . LYS E . 147 ? 10.548 -41.297 -75.578 -2.28 0 E +ATOM 20234 C CA . ASP E . 148 ? 10.550 -43.602 -76.966 0.00 0 E +ATOM 20239 O OD1 . ASP E . 148 ? 12.995 -44.244 -76.018 -4.69 0 E +ATOM 20400 N NE1 . TRP E . 168 ? 11.080 -37.644 -81.062 -2.19 0 E +ATOM 20231 C CE . LYS E . 147 ? 10.562 -38.044 -73.395 0.00 0 E +ATOM 20401 C CE2 . TRP E . 168 ? 11.958 -36.677 -81.401 0.00 0 E +ATOM 20399 C CD2 . TRP E . 168 ? 11.418 -35.409 -80.892 0.00 0 E +ATOM 20397 C CG . TRP E . 168 ? 10.137 -35.739 -80.243 0.00 0 E +ATOM 20228 C CB . LYS E . 147 ? 8.579 -40.338 -74.067 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr index d8ab42d..386661c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket68_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1793 HEADER 6 - Hydrophobicity Score : 21.1000 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.9000 -HEADER 9 - Real volume (approximation) : 374.0271 +HEADER 9 - Real volume (approximation) : 367.3881 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 23.0000 HEADER 12 - Number of apolar alpha sphere : 24 diff --git a/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif index c74212d..5732cbc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket69_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 69: 6 - Hydrophobicity Score : 14.3333 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.2222 -9 - Pocket volume (Monte Carlo) : 358.3294 +9 - Pocket volume (Monte Carlo) : 362.6789 10 -Pocket volume (convex hull) : 54.8326 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.1053 diff --git a/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr index 13a7b62..71d119d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket69_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4775 HEADER 6 - Hydrophobicity Score : 14.3333 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.2222 -HEADER 9 - Real volume (approximation) : 358.3294 +HEADER 9 - Real volume (approximation) : 362.6789 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.1053 HEADER 12 - Number of apolar alpha sphere : 19 diff --git a/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif index 94af202..a975c50 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket6_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 6: 6 - Hydrophobicity Score : 19.7143 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5714 -9 - Pocket volume (Monte Carlo) : 216.9541 +9 - Pocket volume (Monte Carlo) : 216.9542 10 -Pocket volume (convex hull) : 4.4594 11 - Charge Score : -1 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr index 685da28..029012b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket6_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3225 HEADER 6 - Hydrophobicity Score : 19.7143 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5714 -HEADER 9 - Real volume (approximation) : 216.9541 +HEADER 9 - Real volume (approximation) : 216.9542 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 7.0000 HEADER 12 - Number of apolar alpha sphere : 8 diff --git a/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif index 21e3cff..a6f0b2b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket70_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 70: 6 - Hydrophobicity Score : 10.7333 7 - Polarity Score : 10 8 - Amino Acid based volume Score : 4.1333 -9 - Pocket volume (Monte Carlo) : 563.9008 +9 - Pocket volume (Monte Carlo) : 570.6084 10 -Pocket volume (convex hull) : 153.0861 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.6923 @@ -39,27 +39,27 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22492 O OD1 . ASN I . 4 ? -34.368 -69.526 -36.102 0.00 0 I -ATOM 22466 O O . ARG I . 1 ? -33.208 -67.539 -37.821 -1.07 0 I -ATOM 22463 N N . ARG I . 1 ? -30.786 -67.319 -36.521 -0.84 0 I -ATOM 22493 N ND2 . ASN I . 4 ? -34.590 -71.735 -36.455 0.00 0 I -ATOM 22467 C CB . ARG I . 1 ? -30.108 -67.232 -38.917 0.00 0 I +ATOM 22492 O OD1 . ASN G . 4 ? -34.368 -69.526 -36.102 0.00 0 G +ATOM 22466 O O . ARG G . 1 ? -33.208 -67.539 -37.821 -1.07 0 G +ATOM 22463 N N . ARG G . 1 ? -30.786 -67.319 -36.521 -0.84 0 G +ATOM 22493 N ND2 . ASN G . 4 ? -34.590 -71.735 -36.455 0.00 0 G +ATOM 22467 C CB . ARG G . 1 ? -30.108 -67.232 -38.917 0.00 0 G ATOM 13342 C CE2 . TYR D . 133 ? -40.714 -72.355 -34.259 0.00 0 D ATOM 13800 O OE1 . GLN D . 191 ? -41.488 -75.287 -37.207 -2.14 0 D -ATOM 22490 C CB . ASN I . 4 ? -36.595 -70.375 -36.383 0.00 0 I +ATOM 22490 C CB . ASN G . 4 ? -36.595 -70.375 -36.383 0.00 0 G ATOM 13801 N NE2 . GLN D . 191 ? -40.293 -75.854 -35.392 -1.26 0 D -ATOM 22488 C C . ASN I . 4 ? -36.574 -69.203 -34.130 0.00 0 I +ATOM 22488 C C . ASN G . 4 ? -36.574 -69.203 -34.130 0.00 0 G ATOM 9109 C CH2 . TRP C . 157 ? -34.574 -70.826 -43.808 0.00 0 C -ATOM 22491 C CG . ASN I . 4 ? -35.084 -70.509 -36.302 0.00 0 I +ATOM 22491 C CG . ASN G . 4 ? -35.084 -70.509 -36.302 0.00 0 G ATOM 9319 C CE1 . PHE C . 187 ? -32.615 -67.166 -42.749 0.00 0 C -ATOM 22475 C CA . GLY I . 2 ? -34.232 -65.666 -39.619 0.00 0 I +ATOM 22475 C CA . GLY G . 2 ? -34.232 -65.666 -39.619 0.00 0 G ATOM 14061 O O . LEU D . 225 ? -37.021 -65.525 -42.366 0.00 0 D ATOM 13777 C CG2 . THR D . 188 ? -38.754 -75.924 -39.365 0.00 0 D ATOM 13766 C CA . CYS D . 187 ? -42.904 -73.559 -40.337 0.00 0 D ATOM 13340 C CD2 . TYR D . 133 ? -40.933 -71.139 -34.898 0.00 0 D ATOM 13770 S SG . CYS D . 187 ? -44.087 -71.885 -38.404 0.00 0 D ATOM 9321 C CZ . PHE C . 187 ? -31.794 -68.246 -42.477 0.00 0 C -ATOM 22478 N N . ASP I . 3 ? -36.429 -66.118 -38.719 0.00 0 I +ATOM 22478 N N . ASP G . 3 ? -36.429 -66.118 -38.719 0.00 0 G ATOM 13337 C CB . TYR D . 133 ? -42.469 -69.429 -35.986 0.00 0 D ATOM 13338 C CG . TYR D . 133 ? -42.223 -70.762 -35.307 0.00 0 D ATOM 9108 C CZ3 . TRP C . 157 ? -33.221 -71.159 -43.965 0.00 0 C @@ -67,11 +67,11 @@ ATOM 14053 O O . ASN D . 224 ? -40.428 -67.406 -41.759 -0.40 0 ATOM 14047 C CA . GLY D . 223 ? -44.324 -67.899 -39.320 0.00 0 D ATOM 14064 C CD1 . LEU D . 225 ? -37.154 -67.965 -45.147 0.00 0 D ATOM 9107 C CZ2 . TRP C . 157 ? -35.465 -70.815 -44.892 0.00 0 C -ATOM 22468 C CG . ARG I . 1 ? -28.707 -67.624 -38.478 0.00 0 I +ATOM 22468 C CG . ARG G . 1 ? -28.707 -67.624 -38.478 0.00 0 G ATOM 13761 O O . PRO D . 186 ? -41.934 -72.016 -42.444 -0.14 0 D ATOM 13728 C CD . LYS D . 182 ? -41.542 -73.397 -45.568 0.00 0 D ATOM 13730 N NZ . LYS D . 182 ? -40.335 -74.620 -43.753 -2.77 0 D -ATOM 22481 O O . ASP I . 3 ? -38.807 -68.120 -37.503 0.00 0 I +ATOM 22481 O O . ASP G . 3 ? -38.807 -68.120 -37.503 0.00 0 G ATOM 13694 C CB . SER D . 177 ? -40.952 -69.548 -47.963 0.00 0 D ATOM 13762 C CB . PRO D . 186 ? -44.364 -70.159 -42.988 0.00 0 D ATOM 14052 C C . ASN D . 224 ? -40.993 -66.499 -42.378 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr index c99e6d3..10a1558 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket70_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2446 HEADER 6 - Hydrophobicity Score : 10.7333 HEADER 7 - Polarity Score : 10 HEADER 8 - Volume Score : 4.1333 -HEADER 9 - Real volume (approximation) : 563.9008 +HEADER 9 - Real volume (approximation) : 570.6084 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.6923 HEADER 12 - Number of apolar alpha sphere : 26 diff --git a/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif index f5da37a..5a9d5a7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket71_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 71: 6 - Hydrophobicity Score : 20.1250 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.8750 -9 - Pocket volume (Monte Carlo) : 316.6049 +9 - Pocket volume (Monte Carlo) : 319.5040 10 -Pocket volume (convex hull) : 18.7320 11 - Charge Score : 0 12 - Local hydrophobic density Score : 11.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr index 8dbab3f..1f61a65 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket71_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3525 HEADER 6 - Hydrophobicity Score : 20.1250 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.8750 -HEADER 9 - Real volume (approximation) : 316.6049 +HEADER 9 - Real volume (approximation) : 319.5040 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 11.0000 HEADER 12 - Number of apolar alpha sphere : 12 diff --git a/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif index b81749e..59171af 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket72_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 72: 6 - Hydrophobicity Score : 16.1538 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.6923 -9 - Pocket volume (Monte Carlo) : 629.7141 +9 - Pocket volume (Monte Carlo) : 639.9168 10 -Pocket volume (convex hull) : 115.6833 11 - Charge Score : 2 12 - Local hydrophobic density Score : 6.2222 diff --git a/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr index aae739f..eb9ecd4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket72_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1628 HEADER 6 - Hydrophobicity Score : 16.1538 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.6923 -HEADER 9 - Real volume (approximation) : 629.7141 +HEADER 9 - Real volume (approximation) : 639.9168 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 6.2222 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif index aa599c0..f9714d1 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket73_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 73: 6 - Hydrophobicity Score : 18.7000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.9000 -9 - Pocket volume (Monte Carlo) : 351.5015 +9 - Pocket volume (Monte Carlo) : 360.9799 10 -Pocket volume (convex hull) : 40.4824 11 - Charge Score : 0 12 - Local hydrophobic density Score : 16.7778 diff --git a/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr index eadf2dd..e6aee9e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket73_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4279 HEADER 6 - Hydrophobicity Score : 18.7000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.9000 -HEADER 9 - Real volume (approximation) : 351.5015 +HEADER 9 - Real volume (approximation) : 360.9799 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 16.7778 HEADER 12 - Number of apolar alpha sphere : 18 diff --git a/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif index 66d2b24..e5ac962 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket74_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 74: 6 - Hydrophobicity Score : 24.8182 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 5.0000 -9 - Pocket volume (Monte Carlo) : 391.5958 +9 - Pocket volume (Monte Carlo) : 389.2384 10 -Pocket volume (convex hull) : 24.2860 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17779 N NH2 . ARG F . 40 ? -69.877 -45.036 18.475 -0.59 0 F -ATOM 17794 O O . HIS F . 43 ? -68.999 -49.178 14.502 -4.29 0 F -ATOM 17821 O OE2 . GLU F . 46 ? -68.482 -43.499 14.695 -3.21 0 F -ATOM 17795 C CB . HIS F . 43 ? -69.350 -48.706 17.171 0.00 0 F -ATOM 17797 N ND1 . HIS F . 43 ? -71.525 -48.314 18.352 -2.35 0 F -ATOM 17799 C CE1 . HIS F . 43 ? -72.012 -48.193 19.603 0.00 0 F -ATOM 17961 N NZ . LYS F . 63 ? -72.846 -40.630 16.637 0.00 0 F -ATOM 16534 O O . PHE E . 101 ? -69.382 -43.233 5.634 -3.21 0 E -ATOM 16547 O OG1 . THR E . 102 ? -72.288 -44.078 5.640 -3.62 0 E -ATOM 17818 C CG . GLU F . 46 ? -68.430 -43.341 12.291 0.00 0 F -ATOM 17943 N ND2 . ASN F . 61 ? -69.908 -39.523 10.125 -6.98 0 F -ATOM 16548 C CG2 . THR E . 102 ? -72.594 -46.292 6.576 0.00 0 E -ATOM 16543 C CA . THR E . 102 ? -70.551 -45.668 5.226 0.00 0 E -ATOM 17808 O O . LEU F . 45 ? -68.033 -47.386 10.548 0.00 0 F -ATOM 16549 N N . PHE E . 103 ? -69.551 -47.655 6.149 -1.09 0 E -ATOM 17820 O OE1 . GLU F . 46 ? -70.207 -42.586 13.681 0.00 0 F -ATOM 17819 C CD . GLU F . 46 ? -69.082 -43.127 13.653 0.00 0 F -ATOM 16528 C CB . PRO E . 100 ? -71.255 -39.563 5.922 0.00 0 E -ATOM 17822 N N . TRP F . 47 ? -66.598 -43.448 9.198 -1.09 0 F -ATOM 17814 C CA . GLU F . 46 ? -66.862 -44.937 11.056 0.00 0 F -ATOM 16529 C CG . PRO E . 100 ? -72.721 -39.823 6.077 0.00 0 E +ATOM 17779 N NH2 . ARG H . 40 ? -69.877 -45.036 18.475 -0.59 0 H +ATOM 17794 O O . HIS H . 43 ? -68.999 -49.178 14.502 -4.29 0 H +ATOM 17821 O OE2 . GLU H . 46 ? -68.482 -43.499 14.695 -3.21 0 H +ATOM 17795 C CB . HIS H . 43 ? -69.350 -48.706 17.171 0.00 0 H +ATOM 17797 N ND1 . HIS H . 43 ? -71.525 -48.314 18.352 -2.35 0 H +ATOM 17799 C CE1 . HIS H . 43 ? -72.012 -48.193 19.603 0.00 0 H +ATOM 17961 N NZ . LYS H . 63 ? -72.846 -40.630 16.637 0.00 0 H +ATOM 16534 O O . PHE L . 101 ? -69.382 -43.233 5.634 -3.21 0 L +ATOM 16547 O OG1 . THR L . 102 ? -72.288 -44.078 5.640 -3.62 0 L +ATOM 17818 C CG . GLU H . 46 ? -68.430 -43.341 12.291 0.00 0 H +ATOM 17943 N ND2 . ASN H . 61 ? -69.908 -39.523 10.125 -6.98 0 H +ATOM 16548 C CG2 . THR L . 102 ? -72.594 -46.292 6.576 0.00 0 L +ATOM 16543 C CA . THR L . 102 ? -70.551 -45.668 5.226 0.00 0 L +ATOM 17808 O O . LEU H . 45 ? -68.033 -47.386 10.548 0.00 0 H +ATOM 16549 N N . PHE L . 103 ? -69.551 -47.655 6.149 -1.09 0 L +ATOM 17820 O OE1 . GLU H . 46 ? -70.207 -42.586 13.681 0.00 0 H +ATOM 17819 C CD . GLU H . 46 ? -69.082 -43.127 13.653 0.00 0 H +ATOM 16528 C CB . PRO L . 100 ? -71.255 -39.563 5.922 0.00 0 L +ATOM 17822 N N . TRP H . 47 ? -66.598 -43.448 9.198 -1.09 0 H +ATOM 17814 C CA . GLU H . 46 ? -66.862 -44.937 11.056 0.00 0 H +ATOM 16529 C CG . PRO L . 100 ? -72.721 -39.823 6.077 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr index df3bcd4..7dca447 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket74_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1551 HEADER 6 - Hydrophobicity Score : 24.8182 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 5.0000 -HEADER 9 - Real volume (approximation) : 391.5958 +HEADER 9 - Real volume (approximation) : 389.2384 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif index 7428310..4ae4559 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket75_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 75: 6 - Hydrophobicity Score : 27.7778 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 231.1840 +9 - Pocket volume (Monte Carlo) : 239.9470 10 -Pocket volume (convex hull) : 11.9399 11 - Charge Score : -1 12 - Local hydrophobic density Score : 8.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr index 93b1d4c..3b86770 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket75_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2456 HEADER 6 - Hydrophobicity Score : 27.7778 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 231.1840 +HEADER 9 - Real volume (approximation) : 239.9470 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 8.0000 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif index 34a6190..95af89c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket76_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 76: 6 - Hydrophobicity Score : -4.8333 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5000 -9 - Pocket volume (Monte Carlo) : 486.6864 +9 - Pocket volume (Monte Carlo) : 493.0104 10 -Pocket volume (convex hull) : 82.1296 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.2500 @@ -60,13 +60,13 @@ ATOM 12949 C CD . LYS D . 87 ? -71.458 -36.964 -16.843 0.00 0 ATOM 12951 N NZ . LYS D . 87 ? -73.102 -38.852 -16.824 -2.77 0 D ATOM 12966 O OE1 . GLU D . 89 ? -69.796 -36.330 -20.587 -0.81 0 D ATOM 12947 C CB . LYS D . 87 ? -69.022 -36.405 -17.040 0.00 0 D -ATOM 15995 C CB . ASN E . 33 ? -69.732 -43.060 -14.840 0.00 0 E +ATOM 15995 C CB . ASN L . 33 ? -69.732 -43.060 -14.840 0.00 0 L ATOM 12950 C CE . LYS D . 87 ? -72.328 -37.885 -15.996 0.00 0 D ATOM 12944 C CA . LYS D . 87 ? -67.690 -36.956 -16.510 0.00 0 D ATOM 12948 C CG . LYS D . 87 ? -70.202 -36.554 -16.090 0.00 0 D ATOM 12929 O O . LYS D . 85 ? -68.264 -38.501 -12.294 -2.14 0 D ATOM 12958 C CD . PRO D . 88 ? -66.255 -38.588 -18.378 0.00 0 D -ATOM 15992 C CA . ASN E . 33 ? -70.959 -43.807 -15.411 0.00 0 E +ATOM 15992 C CA . ASN L . 33 ? -70.959 -43.807 -15.411 0.00 0 L ATOM 12938 O O . LEU D . 86 ? -65.689 -37.906 -14.766 -2.55 0 D -ATOM 15994 O O . ASN E . 33 ? -69.693 -45.719 -16.136 -1.07 0 E +ATOM 15994 O O . ASN L . 33 ? -69.693 -45.719 -16.136 -1.07 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr index 143de05..4187e74 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket76_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1830 HEADER 6 - Hydrophobicity Score : -4.8333 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5000 -HEADER 9 - Real volume (approximation) : 486.6864 +HEADER 9 - Real volume (approximation) : 493.0104 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.2500 HEADER 12 - Number of apolar alpha sphere : 16 diff --git a/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif index 716dac5..44c83e4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket77_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 77: 6 - Hydrophobicity Score : 3.8182 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.5455 -9 - Pocket volume (Monte Carlo) : 377.3846 +9 - Pocket volume (Monte Carlo) : 376.6848 10 -Pocket volume (convex hull) : 34.4487 11 - Charge Score : 1 12 - Local hydrophobic density Score : 21.8261 @@ -39,33 +39,33 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 22277 C CH2 . TRP H . 193 ? -8.976 -35.322 -97.474 0.00 0 H -ATOM 22446 C CA . PRO H . 217 ? -8.771 -34.504-101.180 0.00 0 H -ATOM 22452 N N . ARG H . 218 ? -6.741 -35.391-102.187 -2.61 0 H -ATOM 22449 C CB . PRO H . 217 ? -9.996 -35.336-101.553 0.00 0 H -ATOM 22274 C CE3 . TRP H . 193 ? -10.590 -36.286 -95.899 0.00 0 H -ATOM 21889 C CG2 . VAL H . 141 ? -8.424 -39.593 -93.200 0.00 0 H -ATOM 21888 C CG1 . VAL H . 141 ? -10.104 -38.125 -92.064 0.00 0 H -ATOM 21887 C CB . VAL H . 141 ? -9.460 -39.505 -92.088 0.00 0 H -ATOM 22267 O O . TRP H . 193 ? -14.435 -37.540 -95.509 -1.48 0 H -ATOM 21839 C CB . ALA H . 134 ? -9.416 -43.290 -98.520 0.00 0 H -ATOM 22276 C CZ3 . TRP H . 193 ? -9.510 -36.424 -96.782 0.00 0 H -ATOM 21836 C CA . ALA H . 134 ? -8.044 -43.118 -97.881 0.00 0 H -ATOM 21828 O O . GLY H . 132 ? -3.465 -41.209-101.776 -0.95 0 H -ATOM 22453 C CA . ARG H . 218 ? -5.561 -35.547-103.073 0.00 0 H -ATOM 22457 C CG . ARG H . 218 ? -6.654 -36.214-105.270 0.00 0 H -ATOM 22284 C CD . PRO H . 194 ? -14.635 -36.636 -98.140 0.00 0 H -ATOM 22450 C CG . PRO H . 217 ? -11.080 -34.769-100.701 0.00 0 H -ATOM 22283 C CG . PRO H . 194 ? -14.418 -35.650 -99.256 0.00 0 H -ATOM 21830 C CA . SER H . 133 ? -4.715 -42.750 -99.750 0.00 0 H -ATOM 21831 C C . SER H . 133 ? -5.776 -42.587 -98.656 0.00 0 H -ATOM 21835 N N . ALA H . 134 ? -6.991 -43.088 -98.906 -0.84 0 H -ATOM 21821 O O . PRO H . 131 ? -4.138 -38.226 -99.670 -0.40 0 H -ATOM 22248 O O . SER H . 190 ? -15.382 -39.321 -93.353 -1.21 0 H -ATOM 22246 C CA . SER H . 190 ? -14.329 -40.462 -91.520 0.00 0 H -ATOM 22249 C CB . SER H . 190 ? -14.312 -41.952 -91.880 0.00 0 H -ATOM 21853 N NE2 . GLN H . 136 ? -11.464 -44.444 -94.210 -1.26 0 H -ATOM 21823 C CG . PRO H . 131 ? -5.965 -38.366 -96.900 0.00 0 H -ATOM 21824 C CD . PRO H . 131 ? -5.739 -36.887 -97.052 0.00 0 H -ATOM 21852 O OE1 . GLN H . 136 ? -9.420 -43.507 -94.217 -2.14 0 H +ATOM 22277 C CH2 . TRP F . 193 ? -8.976 -35.322 -97.474 0.00 0 F +ATOM 22446 C CA . PRO F . 217 ? -8.771 -34.504-101.180 0.00 0 F +ATOM 22452 N N . ARG F . 218 ? -6.741 -35.391-102.187 -2.61 0 F +ATOM 22449 C CB . PRO F . 217 ? -9.996 -35.336-101.553 0.00 0 F +ATOM 22274 C CE3 . TRP F . 193 ? -10.590 -36.286 -95.899 0.00 0 F +ATOM 21889 C CG2 . VAL F . 141 ? -8.424 -39.593 -93.200 0.00 0 F +ATOM 21888 C CG1 . VAL F . 141 ? -10.104 -38.125 -92.064 0.00 0 F +ATOM 21887 C CB . VAL F . 141 ? -9.460 -39.505 -92.088 0.00 0 F +ATOM 22267 O O . TRP F . 193 ? -14.435 -37.540 -95.509 -1.48 0 F +ATOM 21839 C CB . ALA F . 134 ? -9.416 -43.290 -98.520 0.00 0 F +ATOM 22276 C CZ3 . TRP F . 193 ? -9.510 -36.424 -96.782 0.00 0 F +ATOM 21836 C CA . ALA F . 134 ? -8.044 -43.118 -97.881 0.00 0 F +ATOM 21828 O O . GLY F . 132 ? -3.465 -41.209-101.776 -0.95 0 F +ATOM 22453 C CA . ARG F . 218 ? -5.561 -35.547-103.073 0.00 0 F +ATOM 22457 C CG . ARG F . 218 ? -6.654 -36.214-105.270 0.00 0 F +ATOM 22284 C CD . PRO F . 194 ? -14.635 -36.636 -98.140 0.00 0 F +ATOM 22450 C CG . PRO F . 217 ? -11.080 -34.769-100.701 0.00 0 F +ATOM 22283 C CG . PRO F . 194 ? -14.418 -35.650 -99.256 0.00 0 F +ATOM 21830 C CA . SER F . 133 ? -4.715 -42.750 -99.750 0.00 0 F +ATOM 21831 C C . SER F . 133 ? -5.776 -42.587 -98.656 0.00 0 F +ATOM 21835 N N . ALA F . 134 ? -6.991 -43.088 -98.906 -0.84 0 F +ATOM 21821 O O . PRO F . 131 ? -4.138 -38.226 -99.670 -0.40 0 F +ATOM 22248 O O . SER F . 190 ? -15.382 -39.321 -93.353 -1.21 0 F +ATOM 22246 C CA . SER F . 190 ? -14.329 -40.462 -91.520 0.00 0 F +ATOM 22249 C CB . SER F . 190 ? -14.312 -41.952 -91.880 0.00 0 F +ATOM 21853 N NE2 . GLN F . 136 ? -11.464 -44.444 -94.210 -1.26 0 F +ATOM 21823 C CG . PRO F . 131 ? -5.965 -38.366 -96.900 0.00 0 F +ATOM 21824 C CD . PRO F . 131 ? -5.739 -36.887 -97.052 0.00 0 F +ATOM 21852 O OE1 . GLN F . 136 ? -9.420 -43.507 -94.217 -2.14 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr index 5f5e3ba..c9f6440 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket77_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3682 HEADER 6 - Hydrophobicity Score : 3.8182 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.5455 -HEADER 9 - Real volume (approximation) : 377.3846 +HEADER 9 - Real volume (approximation) : 376.6848 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 21.8261 HEADER 12 - Number of apolar alpha sphere : 23 diff --git a/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif index c36d17b..a0b01a3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket78_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 78: 6 - Hydrophobicity Score : 2.8000 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 4.2000 -9 - Pocket volume (Monte Carlo) : 262.0369 +9 - Pocket volume (Monte Carlo) : 254.2159 10 -Pocket volume (convex hull) : 11.3617 11 - Charge Score : 1 12 - Local hydrophobic density Score : 13.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr index 06c0355..fcf5673 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket78_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.0986 HEADER 6 - Hydrophobicity Score : 2.8000 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 4.2000 -HEADER 9 - Real volume (approximation) : 262.0369 +HEADER 9 - Real volume (approximation) : 254.2159 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 13.0000 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif index a979eaf..d6495d6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket79_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 79: 6 - Hydrophobicity Score : 26.9000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 328.4337 +9 - Pocket volume (Monte Carlo) : 330.7447 10 -Pocket volume (convex hull) : 21.2571 11 - Charge Score : 2 12 - Local hydrophobic density Score : 11.2308 @@ -39,25 +39,25 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18398 O OG1 . THR F . 121 ? -49.006 -42.783 34.636 0.00 0 F -ATOM 18399 C CG2 . THR F . 121 ? -48.063 -44.999 34.870 0.00 0 F -ATOM 19016 C CB . ALA F . 206 ? -46.873 -47.283 31.231 0.00 0 F -ATOM 19015 O O . ALA F . 206 ? -44.718 -45.864 33.181 0.00 0 F -ATOM 18619 C CG . PRO F . 152 ? -50.644 -46.471 30.067 0.00 0 F -ATOM 17543 C CD2 . LEU F . 11 ? -51.187 -43.160 26.981 0.00 0 F -ATOM 18620 C CD . PRO F . 152 ? -50.289 -46.776 31.507 0.00 0 F -ATOM 17541 C CG . LEU F . 11 ? -52.391 -43.145 27.929 0.00 0 F -ATOM 18611 C CE1 . PHE F . 151 ? -54.466 -44.328 31.877 0.00 0 F -ATOM 18609 C CD1 . PHE F . 151 ? -53.877 -45.151 32.833 0.00 0 F -ATOM 18370 O O . SER F . 117 ? -58.570 -39.832 32.003 -1.07 0 F -ATOM 17539 O O . LEU F . 11 ? -53.656 -39.045 28.286 -2.28 0 F -ATOM 17538 C C . LEU F . 11 ? -54.424 -39.757 27.644 0.00 0 F -ATOM 18382 O O . ALA F . 119 ? -55.380 -40.896 34.833 -4.29 0 F -ATOM 17540 C CB . LEU F . 11 ? -52.999 -41.737 28.138 0.00 0 F -ATOM 18613 C CZ . PHE F . 151 ? -55.732 -44.619 31.390 0.00 0 F -ATOM 17547 O O . MET F . 12 ? -57.831 -39.120 29.053 -1.07 0 F -ATOM 17559 C CE . LYS F . 13 ? -54.476 -37.033 33.213 0.00 0 F -ATOM 17560 N NZ . LYS F . 13 ? -54.003 -38.082 34.169 0.00 0 F -ATOM 18385 C CA . LYS F . 120 ? -53.294 -42.104 36.319 0.00 0 F -ATOM 18393 N N . THR F . 121 ? -51.180 -43.239 36.019 -1.09 0 F +ATOM 18398 O OG1 . THR H . 121 ? -49.006 -42.783 34.636 0.00 0 H +ATOM 18399 C CG2 . THR H . 121 ? -48.063 -44.999 34.870 0.00 0 H +ATOM 19016 C CB . ALA H . 206 ? -46.873 -47.283 31.231 0.00 0 H +ATOM 19015 O O . ALA H . 206 ? -44.718 -45.864 33.181 0.00 0 H +ATOM 18619 C CG . PRO H . 152 ? -50.644 -46.471 30.067 0.00 0 H +ATOM 17543 C CD2 . LEU H . 11 ? -51.187 -43.160 26.981 0.00 0 H +ATOM 18620 C CD . PRO H . 152 ? -50.289 -46.776 31.507 0.00 0 H +ATOM 17541 C CG . LEU H . 11 ? -52.391 -43.145 27.929 0.00 0 H +ATOM 18611 C CE1 . PHE H . 151 ? -54.466 -44.328 31.877 0.00 0 H +ATOM 18609 C CD1 . PHE H . 151 ? -53.877 -45.151 32.833 0.00 0 H +ATOM 18370 O O . SER H . 117 ? -58.570 -39.832 32.003 -1.07 0 H +ATOM 17539 O O . LEU H . 11 ? -53.656 -39.045 28.286 -2.28 0 H +ATOM 17538 C C . LEU H . 11 ? -54.424 -39.757 27.644 0.00 0 H +ATOM 18382 O O . ALA H . 119 ? -55.380 -40.896 34.833 -4.29 0 H +ATOM 17540 C CB . LEU H . 11 ? -52.999 -41.737 28.138 0.00 0 H +ATOM 18613 C CZ . PHE H . 151 ? -55.732 -44.619 31.390 0.00 0 H +ATOM 17547 O O . MET H . 12 ? -57.831 -39.120 29.053 -1.07 0 H +ATOM 17559 C CE . LYS H . 13 ? -54.476 -37.033 33.213 0.00 0 H +ATOM 17560 N NZ . LYS H . 13 ? -54.003 -38.082 34.169 0.00 0 H +ATOM 18385 C CA . LYS H . 120 ? -53.294 -42.104 36.319 0.00 0 H +ATOM 18393 N N . THR H . 121 ? -51.180 -43.239 36.019 -1.09 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr index 026bd2c..9303240 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket79_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1507 HEADER 6 - Hydrophobicity Score : 26.9000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 328.4337 +HEADER 9 - Real volume (approximation) : 330.7447 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 11.2308 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif index ca72ec0..3182fce 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket7_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 7: 6 - Hydrophobicity Score : 19.8750 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 3.7500 -9 - Pocket volume (Monte Carlo) : 373.5939 +9 - Pocket volume (Monte Carlo) : 375.0520 10 -Pocket volume (convex hull) : 34.3669 11 - Charge Score : 0 12 - Local hydrophobic density Score : 15.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr index 52a0efe..2df0a87 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket7_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1184 HEADER 6 - Hydrophobicity Score : 19.8750 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 3.7500 -HEADER 9 - Real volume (approximation) : 373.5939 +HEADER 9 - Real volume (approximation) : 375.0520 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/3VI4_out/pockets/pocket80_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif index 5c797d2..a42330f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket80_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 80: 6 - Hydrophobicity Score : 5.7778 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 2.1111 -9 - Pocket volume (Monte Carlo) : 272.3270 +9 - Pocket volume (Monte Carlo) : 272.5262 10 -Pocket volume (convex hull) : 7.1779 11 - Charge Score : 0 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr index 411c81e..ebfd9b5 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket80_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2899 HEADER 6 - Hydrophobicity Score : 5.7778 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 2.1111 -HEADER 9 - Real volume (approximation) : 272.3270 +HEADER 9 - Real volume (approximation) : 272.5262 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif index 7b0d1f3..24b688d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket81_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 81: 6 - Hydrophobicity Score : -0.7778 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 195.9388 +9 - Pocket volume (Monte Carlo) : 190.8946 10 -Pocket volume (convex hull) : 10.7858 11 - Charge Score : 2 12 - Local hydrophobic density Score : 0.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19363 N N . THR G . 36 ? 23.449 -27.453 -44.652 0.00 0 G -ATOM 19368 O OG1 . THR G . 36 ? 24.096 -30.227 -45.119 0.00 0 G -ATOM 19354 O O . GLY G . 34 ? 23.591 -28.226 -40.942 0.00 0 G -ATOM 19552 C CE . MET G . 56 ? 21.986 -32.247 -45.406 0.00 0 G -ATOM 19549 C CB . MET G . 56 ? 19.847 -30.360 -47.049 0.00 0 G -ATOM 19537 O O . ARG G . 55 ? 18.172 -27.990 -45.725 -0.40 0 G -ATOM 19558 O OG . SER G . 57 ? 16.213 -30.032 -43.758 0.00 0 G -ATOM 19551 S SD . MET G . 56 ? 20.723 -32.937 -46.465 0.00 0 G -ATOM 19557 C CB . SER G . 57 ? 15.895 -31.070 -44.669 0.00 0 G +ATOM 19363 N N . THR E . 36 ? 23.449 -27.453 -44.652 0.00 0 E +ATOM 19368 O OG1 . THR E . 36 ? 24.096 -30.227 -45.119 0.00 0 E +ATOM 19354 O O . GLY E . 34 ? 23.591 -28.226 -40.942 0.00 0 E +ATOM 19552 C CE . MET E . 56 ? 21.986 -32.247 -45.406 0.00 0 E +ATOM 19549 C CB . MET E . 56 ? 19.847 -30.360 -47.049 0.00 0 E +ATOM 19537 O O . ARG E . 55 ? 18.172 -27.990 -45.725 -0.40 0 E +ATOM 19558 O OG . SER E . 57 ? 16.213 -30.032 -43.758 0.00 0 E +ATOM 19551 S SD . MET E . 56 ? 20.723 -32.937 -46.465 0.00 0 E +ATOM 19557 C CB . SER E . 57 ? 15.895 -31.070 -44.669 0.00 0 E ATOM 5669 C CZ . ARG B . 154 ? 15.551 -26.812 -39.046 0.00 0 B ATOM 5671 N NH2 . ARG B . 154 ? 16.279 -27.406 -38.116 -1.26 0 B ATOM 5670 N NH1 . ARG B . 154 ? 14.812 -27.529 -39.879 0.00 0 B -ATOM 19361 O OD1 . ASN G . 35 ? 21.205 -24.363 -41.611 -3.35 0 G -ATOM 19566 N ND2 . ASN G . 58 ? 16.065 -26.459 -43.645 -1.51 0 G +ATOM 19361 O OD1 . ASN E . 35 ? 21.205 -24.363 -41.611 -3.35 0 E +ATOM 19566 N ND2 . ASN E . 58 ? 16.065 -26.459 -43.645 -1.51 0 E ATOM 5668 N NE . ARG B . 154 ? 15.560 -25.494 -39.134 -2.19 0 B ATOM 5701 O O . SER B . 158 ? 19.998 -22.439 -38.892 -2.95 0 B -ATOM 19356 C CA . ASN G . 35 ? 23.514 -26.055 -42.685 0.00 0 G +ATOM 19356 C CA . ASN E . 35 ? 23.514 -26.055 -42.685 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr index 7dbb2a2..a480b30 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket81_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1689 HEADER 6 - Hydrophobicity Score : -0.7778 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 195.9388 +HEADER 9 - Real volume (approximation) : 190.8946 HEADER 10 - Charge Score : 2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif index b737312..237625f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket82_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 82: 6 - Hydrophobicity Score : 13.2727 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.0909 -9 - Pocket volume (Monte Carlo) : 267.4453 +9 - Pocket volume (Monte Carlo) : 271.3311 10 -Pocket volume (convex hull) : 12.0452 11 - Charge Score : -1 12 - Local hydrophobic density Score : 4.6667 diff --git a/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr index 447eb67..fa81033 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket82_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1689 HEADER 6 - Hydrophobicity Score : 13.2727 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.0909 -HEADER 9 - Real volume (approximation) : 267.4453 +HEADER 9 - Real volume (approximation) : 271.3311 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 4.6667 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif index 104d39f..4238c00 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket83_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 83: 6 - Hydrophobicity Score : 21.0000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.6250 -9 - Pocket volume (Monte Carlo) : 294.1161 +9 - Pocket volume (Monte Carlo) : 289.2773 10 -Pocket volume (convex hull) : 8.1956 11 - Charge Score : -1 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr index 14b6db2..9148f94 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket83_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4123 HEADER 6 - Hydrophobicity Score : 21.0000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.6250 -HEADER 9 - Real volume (approximation) : 294.1161 +HEADER 9 - Real volume (approximation) : 289.2773 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/3VI4_out/pockets/pocket84_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif index 2dd2073..b19d42a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket84_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 84: 6 - Hydrophobicity Score : 32.1176 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 4.5294 -9 - Pocket volume (Monte Carlo) : 692.2043 +9 - Pocket volume (Monte Carlo) : 688.9865 10 -Pocket volume (convex hull) : 174.7238 11 - Charge Score : 1 12 - Local hydrophobic density Score : 10.7143 @@ -39,45 +39,45 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 19583 O O . SER G . 61 ? 5.315 -22.092 -50.779 0.00 0 G -ATOM 19588 C C . GLY G . 62 ? 3.258 -24.768 -51.014 0.00 0 G -ATOM 19587 C CA . GLY G . 62 ? 2.894 -23.413 -50.443 0.00 0 G -ATOM 19589 O O . GLY G . 62 ? 2.449 -25.379 -51.701 0.00 0 G -ATOM 19494 C CD . ARG G . 50 ? 5.733 -22.194 -58.831 0.00 0 G -ATOM 19596 C CG2 . VAL G . 63 ? 7.020 -25.647 -52.257 0.00 0 G -ATOM 19591 C CA . VAL G . 63 ? 4.926 -26.560 -51.165 0.00 0 G -ATOM 19454 N NH2 . ARG G . 44 ? 3.745 -27.176 -58.529 0.00 0 G -ATOM 19603 C CD . PRO G . 64 ? 3.055 -28.556 -52.157 0.00 0 G -ATOM 19497 N NH1 . ARG G . 50 ? 3.306 -22.520 -60.310 -1.93 0 G -ATOM 19453 N NH1 . ARG G . 44 ? 4.316 -25.194 -59.513 0.00 0 G -ATOM 19492 C CB . ARG G . 50 ? 8.096 -22.894 -58.250 0.00 0 G -ATOM 19434 C CD2 . LEU G . 42 ? 6.954 -28.552 -59.256 0.00 0 G -ATOM 21657 O O . TRP H . 108 ? 9.169 -14.659 -60.711 -0.54 0 H -ATOM 19495 N NE . ARG G . 50 ? 4.908 -21.122 -59.392 0.00 0 G -ATOM 19498 N NH2 . ARG G . 50 ? 3.112 -20.248 -60.543 0.00 0 G -ATOM 19480 O OG . SER G . 48 ? 8.542 -18.584 -63.227 -3.35 0 G -ATOM 19493 C CG . ARG G . 50 ? 7.181 -21.755 -58.675 0.00 0 G -ATOM 19484 O O . PRO G . 49 ? 10.525 -20.770 -60.363 0.00 0 G -ATOM 21658 C CB . TRP H . 108 ? 11.335 -16.906 -60.559 0.00 0 H -ATOM 19514 C CD2 . LEU G . 52 ? 8.662 -28.214 -54.980 0.00 0 G -ATOM 19595 C CG1 . VAL G . 63 ? 6.926 -28.054 -51.584 0.00 0 G -ATOM 19632 C CE2 . PHE G . 67 ? 5.104 -31.451 -54.120 0.00 0 G -ATOM 19633 C CZ . PHE G . 67 ? 5.731 -31.749 -55.320 0.00 0 G -ATOM 19585 O OG . SER G . 61 ? 6.269 -19.573 -48.803 -6.83 0 G -ATOM 21638 C CB . ASP H . 106 ? 11.724 -17.086 -52.171 0.00 0 H -ATOM 21651 C CE2 . TYR H . 107 ? 8.047 -15.021 -52.472 0.00 0 H -ATOM 21620 O OH . TYR H . 103 ? 10.761 -19.566 -48.663 -2.14 0 H -ATOM 19502 O O . LEU G . 51 ? 9.429 -24.262 -54.439 -1.48 0 G -ATOM 21637 O O . ASP H . 106 ? 10.336 -18.154 -55.017 -2.69 0 H -ATOM 21652 C CZ . TYR H . 107 ? 6.743 -14.923 -52.944 0.00 0 H -ATOM 21650 C CE1 . TYR H . 107 ? 6.498 -14.623 -54.276 0.00 0 H -ATOM 19506 C CD2 . LEU G . 51 ? 12.497 -21.311 -51.847 0.00 0 G -ATOM 21648 C CD1 . TYR H . 107 ? 7.563 -14.418 -55.142 0.00 0 H -ATOM 21653 O OH . TYR H . 107 ? 5.665 -15.115 -52.112 -2.28 0 H -ATOM 19499 N N . LEU G . 51 ? 10.719 -22.570 -56.260 -2.19 0 G -ATOM 19503 C CB . LEU G . 51 ? 11.835 -22.060 -54.128 0.00 0 G -ATOM 21654 N N . TRP H . 108 ? 10.638 -15.608 -58.588 0.00 0 H -ATOM 21660 C CD1 . TRP H . 108 ? 12.150 -18.413 -58.590 0.00 0 H -ATOM 21643 C CA . TYR H . 107 ? 10.600 -15.628 -56.159 0.00 0 H -ATOM 19579 C CB . ALA G . 60 ? 9.394 -23.151 -50.688 0.00 0 G +ATOM 19583 O O . SER E . 61 ? 5.315 -22.092 -50.779 0.00 0 E +ATOM 19588 C C . GLY E . 62 ? 3.258 -24.768 -51.014 0.00 0 E +ATOM 19587 C CA . GLY E . 62 ? 2.894 -23.413 -50.443 0.00 0 E +ATOM 19589 O O . GLY E . 62 ? 2.449 -25.379 -51.701 0.00 0 E +ATOM 19494 C CD . ARG E . 50 ? 5.733 -22.194 -58.831 0.00 0 E +ATOM 19596 C CG2 . VAL E . 63 ? 7.020 -25.647 -52.257 0.00 0 E +ATOM 19591 C CA . VAL E . 63 ? 4.926 -26.560 -51.165 0.00 0 E +ATOM 19454 N NH2 . ARG E . 44 ? 3.745 -27.176 -58.529 0.00 0 E +ATOM 19603 C CD . PRO E . 64 ? 3.055 -28.556 -52.157 0.00 0 E +ATOM 19497 N NH1 . ARG E . 50 ? 3.306 -22.520 -60.310 -1.93 0 E +ATOM 19453 N NH1 . ARG E . 44 ? 4.316 -25.194 -59.513 0.00 0 E +ATOM 19492 C CB . ARG E . 50 ? 8.096 -22.894 -58.250 0.00 0 E +ATOM 19434 C CD2 . LEU E . 42 ? 6.954 -28.552 -59.256 0.00 0 E +ATOM 21657 O O . TRP F . 108 ? 9.169 -14.659 -60.711 -0.54 0 F +ATOM 19495 N NE . ARG E . 50 ? 4.908 -21.122 -59.392 0.00 0 E +ATOM 19498 N NH2 . ARG E . 50 ? 3.112 -20.248 -60.543 0.00 0 E +ATOM 19480 O OG . SER E . 48 ? 8.542 -18.584 -63.227 -3.35 0 E +ATOM 19493 C CG . ARG E . 50 ? 7.181 -21.755 -58.675 0.00 0 E +ATOM 19484 O O . PRO E . 49 ? 10.525 -20.770 -60.363 0.00 0 E +ATOM 21658 C CB . TRP F . 108 ? 11.335 -16.906 -60.559 0.00 0 F +ATOM 19514 C CD2 . LEU E . 52 ? 8.662 -28.214 -54.980 0.00 0 E +ATOM 19595 C CG1 . VAL E . 63 ? 6.926 -28.054 -51.584 0.00 0 E +ATOM 19632 C CE2 . PHE E . 67 ? 5.104 -31.451 -54.120 0.00 0 E +ATOM 19633 C CZ . PHE E . 67 ? 5.731 -31.749 -55.320 0.00 0 E +ATOM 19585 O OG . SER E . 61 ? 6.269 -19.573 -48.803 -6.83 0 E +ATOM 21638 C CB . ASP F . 106 ? 11.724 -17.086 -52.171 0.00 0 F +ATOM 21651 C CE2 . TYR F . 107 ? 8.047 -15.021 -52.472 0.00 0 F +ATOM 21620 O OH . TYR F . 103 ? 10.761 -19.566 -48.663 -2.14 0 F +ATOM 19502 O O . LEU E . 51 ? 9.429 -24.262 -54.439 -1.48 0 E +ATOM 21637 O O . ASP F . 106 ? 10.336 -18.154 -55.017 -2.69 0 F +ATOM 21652 C CZ . TYR F . 107 ? 6.743 -14.923 -52.944 0.00 0 F +ATOM 21650 C CE1 . TYR F . 107 ? 6.498 -14.623 -54.276 0.00 0 F +ATOM 19506 C CD2 . LEU E . 51 ? 12.497 -21.311 -51.847 0.00 0 E +ATOM 21648 C CD1 . TYR F . 107 ? 7.563 -14.418 -55.142 0.00 0 F +ATOM 21653 O OH . TYR F . 107 ? 5.665 -15.115 -52.112 -2.28 0 F +ATOM 19499 N N . LEU E . 51 ? 10.719 -22.570 -56.260 -2.19 0 E +ATOM 19503 C CB . LEU E . 51 ? 11.835 -22.060 -54.128 0.00 0 E +ATOM 21654 N N . TRP F . 108 ? 10.638 -15.608 -58.588 0.00 0 F +ATOM 21660 C CD1 . TRP F . 108 ? 12.150 -18.413 -58.590 0.00 0 F +ATOM 21643 C CA . TYR F . 107 ? 10.600 -15.628 -56.159 0.00 0 F +ATOM 19579 C CB . ALA E . 60 ? 9.394 -23.151 -50.688 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr index 8ad09c1..3be2cbd 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket84_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1861 HEADER 6 - Hydrophobicity Score : 32.1176 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 4.5294 -HEADER 9 - Real volume (approximation) : 692.2043 +HEADER 9 - Real volume (approximation) : 688.9865 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 10.7143 HEADER 12 - Number of apolar alpha sphere : 14 diff --git a/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif index 7808264..2893c88 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket85_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 85: 6 - Hydrophobicity Score : -7.8889 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 175.5486 +9 - Pocket volume (Monte Carlo) : 172.8723 10 -Pocket volume (convex hull) : 9.7609 11 - Charge Score : 0 12 - Local hydrophobic density Score : 3.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr index fbc77e4..d35c057 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket85_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1211 HEADER 6 - Hydrophobicity Score : -7.8889 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 175.5486 +HEADER 9 - Real volume (approximation) : 172.8723 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/3VI4_out/pockets/pocket86_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif index 10d020a..361f2f8 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket86_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 86: 6 - Hydrophobicity Score : -6.4444 7 - Polarity Score : 6 8 - Amino Acid based volume Score : 2.6667 -9 - Pocket volume (Monte Carlo) : 311.4740 +9 - Pocket volume (Monte Carlo) : 307.5690 10 -Pocket volume (convex hull) : 8.0730 11 - Charge Score : 1 12 - Local hydrophobic density Score : 1.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr index 10c5070..9ba840e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket86_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.4588 HEADER 6 - Hydrophobicity Score : -6.4444 HEADER 7 - Polarity Score : 6 HEADER 8 - Volume Score : 2.6667 -HEADER 9 - Real volume (approximation) : 311.4740 +HEADER 9 - Real volume (approximation) : 307.5690 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif index 5a4f838..c382cc3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket87_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 87: 6 - Hydrophobicity Score : 15.8889 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 206.3652 +9 - Pocket volume (Monte Carlo) : 205.4286 10 -Pocket volume (convex hull) : 6.2896 11 - Charge Score : 0 12 - Local hydrophobic density Score : 12.0000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 18487 C CB . ALA F . 134 ? -55.537 -82.352 44.218 0.00 0 F -ATOM 18484 C CA . ALA F . 134 ? -56.321 -81.192 43.619 0.00 0 F -ATOM 18480 O O . SER F . 133 ? -55.999 -78.624 44.706 -1.48 0 F -ATOM 18924 C CZ3 . TRP F . 193 ? -50.083 -77.062 41.915 0.00 0 F -ATOM 18537 C CG2 . VAL F . 141 ? -52.281 -78.065 38.521 0.00 0 F -ATOM 18500 O OE1 . GLN F . 136 ? -54.943 -84.491 39.807 -2.14 0 F -ATOM 18471 C CG . PRO F . 131 ? -54.392 -76.030 42.132 0.00 0 F -ATOM 18488 N N . ALA F . 135 ? -57.295 -80.790 41.415 0.00 0 F -ATOM 18915 O O . TRP F . 193 ? -46.971 -80.531 40.586 -2.14 0 F -ATOM 18932 C CD . PRO F . 194 ? -46.540 -79.802 43.185 0.00 0 F -ATOM 18922 C CE3 . TRP F . 193 ? -49.098 -77.464 41.005 0.00 0 F -ATOM 18535 C CB . VAL F . 141 ? -52.037 -79.186 37.522 0.00 0 F -ATOM 18536 C CG1 . VAL F . 141 ? -50.548 -79.373 37.286 0.00 0 F -ATOM 18491 O O . ALA F . 135 ? -56.427 -80.233 38.722 -4.69 0 F -ATOM 18898 O OG . SER F . 190 ? -51.490 -83.333 37.012 -2.14 0 F -ATOM 18897 C CB . SER F . 190 ? -50.200 -83.717 37.448 0.00 0 F -ATOM 18896 O O . SER F . 190 ? -47.486 -82.674 38.725 -2.55 0 F +ATOM 18487 C CB . ALA H . 134 ? -55.537 -82.352 44.218 0.00 0 H +ATOM 18484 C CA . ALA H . 134 ? -56.321 -81.192 43.619 0.00 0 H +ATOM 18480 O O . SER H . 133 ? -55.999 -78.624 44.706 -1.48 0 H +ATOM 18924 C CZ3 . TRP H . 193 ? -50.083 -77.062 41.915 0.00 0 H +ATOM 18537 C CG2 . VAL H . 141 ? -52.281 -78.065 38.521 0.00 0 H +ATOM 18500 O OE1 . GLN H . 136 ? -54.943 -84.491 39.807 -2.14 0 H +ATOM 18471 C CG . PRO H . 131 ? -54.392 -76.030 42.132 0.00 0 H +ATOM 18488 N N . ALA H . 135 ? -57.295 -80.790 41.415 0.00 0 H +ATOM 18915 O O . TRP H . 193 ? -46.971 -80.531 40.586 -2.14 0 H +ATOM 18932 C CD . PRO H . 194 ? -46.540 -79.802 43.185 0.00 0 H +ATOM 18922 C CE3 . TRP H . 193 ? -49.098 -77.464 41.005 0.00 0 H +ATOM 18535 C CB . VAL H . 141 ? -52.037 -79.186 37.522 0.00 0 H +ATOM 18536 C CG1 . VAL H . 141 ? -50.548 -79.373 37.286 0.00 0 H +ATOM 18491 O O . ALA H . 135 ? -56.427 -80.233 38.722 -4.69 0 H +ATOM 18898 O OG . SER H . 190 ? -51.490 -83.333 37.012 -2.14 0 H +ATOM 18897 C CB . SER H . 190 ? -50.200 -83.717 37.448 0.00 0 H +ATOM 18896 O O . SER H . 190 ? -47.486 -82.674 38.725 -2.55 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr index d81d5bf..19cf1c3 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket87_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3016 HEADER 6 - Hydrophobicity Score : 15.8889 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 206.3652 +HEADER 9 - Real volume (approximation) : 205.4286 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 12.0000 HEADER 12 - Number of apolar alpha sphere : 13 diff --git a/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif index eb07aea..ca4e441 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket88_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 88: 6 - Hydrophobicity Score : 1.9091 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.4545 -9 - Pocket volume (Monte Carlo) : 305.8133 +9 - Pocket volume (Monte Carlo) : 309.7636 10 -Pocket volume (convex hull) : 16.7022 11 - Charge Score : 1 12 - Local hydrophobic density Score : 2.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr index 5d825bd..93cacfa 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket88_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2378 HEADER 6 - Hydrophobicity Score : 1.9091 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.4545 -HEADER 9 - Real volume (approximation) : 305.8133 +HEADER 9 - Real volume (approximation) : 309.7636 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 2.0000 HEADER 12 - Number of apolar alpha sphere : 3 diff --git a/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif index 658d96c..e0db393 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket89_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 89: 6 - Hydrophobicity Score : -20.4286 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 175.6500 +9 - Pocket volume (Monte Carlo) : 177.4632 10 -Pocket volume (convex hull) : 1.8284 11 - Charge Score : -1 12 - Local hydrophobic density Score : 1.0000 @@ -39,16 +39,16 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16876 C CB . LYS E . 147 ? -68.429 -68.805 19.397 0.00 0 E -ATOM 16864 O OH . TYR E . 145 ? -67.510 -73.375 14.472 -4.29 0 E -ATOM 16605 O OE2 . GLU E . 110 ? -67.348 -67.725 14.390 -2.14 0 E -ATOM 16872 N N . LYS E . 147 ? -68.136 -71.150 19.785 -1.09 0 E -ATOM 16869 C CB . PRO E . 146 ? -69.768 -73.462 18.914 0.00 0 E -ATOM 15844 C CG . PRO E . 12 ? -70.216 -71.149 11.889 0.00 0 E -ATOM 16888 O OD2 . ASP E . 148 ? -72.989 -69.189 19.748 0.00 0 E -ATOM 15830 O OG . SER E . 10 ? -70.295 -65.391 13.873 -0.40 0 E -ATOM 16878 C CD . LYS E . 147 ? -68.262 -66.585 18.306 0.00 0 E -ATOM 16861 C CE1 . TYR E . 145 ? -65.813 -73.150 16.158 0.00 0 E -ATOM 15845 C CD . PRO E . 12 ? -70.458 -69.791 11.297 0.00 0 E -ATOM 15843 C CB . PRO E . 12 ? -68.741 -71.367 11.967 0.00 0 E +ATOM 16876 C CB . LYS L . 147 ? -68.429 -68.805 19.397 0.00 0 L +ATOM 16864 O OH . TYR L . 145 ? -67.510 -73.375 14.472 -4.29 0 L +ATOM 16605 O OE2 . GLU L . 110 ? -67.348 -67.725 14.390 -2.14 0 L +ATOM 16872 N N . LYS L . 147 ? -68.136 -71.150 19.785 -1.09 0 L +ATOM 16869 C CB . PRO L . 146 ? -69.768 -73.462 18.914 0.00 0 L +ATOM 15844 C CG . PRO L . 12 ? -70.216 -71.149 11.889 0.00 0 L +ATOM 16888 O OD2 . ASP L . 148 ? -72.989 -69.189 19.748 0.00 0 L +ATOM 15830 O OG . SER L . 10 ? -70.295 -65.391 13.873 -0.40 0 L +ATOM 16878 C CD . LYS L . 147 ? -68.262 -66.585 18.306 0.00 0 L +ATOM 16861 C CE1 . TYR L . 145 ? -65.813 -73.150 16.158 0.00 0 L +ATOM 15845 C CD . PRO L . 12 ? -70.458 -69.791 11.297 0.00 0 L +ATOM 15843 C CB . PRO L . 12 ? -68.741 -71.367 11.967 0.00 0 L # diff --git a/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr index 29231b3..de10e91 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket89_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1608 HEADER 6 - Hydrophobicity Score : -20.4286 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 175.6500 +HEADER 9 - Real volume (approximation) : 177.4632 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 1.0000 HEADER 12 - Number of apolar alpha sphere : 2 diff --git a/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif index fae8757..666f83f 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket8_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 8: 6 - Hydrophobicity Score : 25.6875 7 - Polarity Score : 8 8 - Amino Acid based volume Score : 3.4375 -9 - Pocket volume (Monte Carlo) : 280.3598 +9 - Pocket volume (Monte Carlo) : 293.5241 10 -Pocket volume (convex hull) : 30.2878 11 - Charge Score : 1 12 - Local hydrophobic density Score : 5.0000 @@ -39,35 +39,35 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 21890 N N . THR H . 142 ? -6.744 -38.598 -90.583 -2.19 0 H -ATOM 21893 O O . THR H . 142 ? -5.354 -36.890 -92.381 0.00 0 H -ATOM 21843 O O . ALA H . 135 ? -5.186 -44.202 -93.229 0.00 0 H -ATOM 21889 C CG2 . VAL H . 141 ? -8.424 -39.593 -93.200 0.00 0 H -ATOM 20034 C CB . SER G . 121 ? -0.928 -40.312 -90.990 0.00 0 G -ATOM 21894 C CB . THR H . 142 ? -4.544 -38.114 -89.587 0.00 0 H -ATOM 20035 O OG . SER G . 121 ? -1.530 -40.714 -89.778 -1.07 0 G -ATOM 21832 O O . SER H . 133 ? -5.491 -42.014 -97.596 -1.07 0 H -ATOM 20039 O O . ILE G . 122 ? 0.489 -39.462 -95.960 -1.07 0 G -ATOM 21844 C CB . ALA H . 135 ? -4.680 -45.431 -95.700 0.00 0 H -ATOM 21829 N N . SER H . 133 ? -3.669 -41.742 -99.585 -2.19 0 H -ATOM 20042 C CG2 . ILE G . 122 ? 2.418 -41.699 -96.091 0.00 0 G -ATOM 21826 C CA . GLY H . 132 ? -2.066 -40.041-100.211 0.00 0 H -ATOM 20756 O O . SER G . 213 ? 2.209 -44.453 -98.795 -4.02 0 G -ATOM 21895 O OG1 . THR H . 142 ? -4.828 -38.980 -88.480 -2.14 0 H -ATOM 21822 C CB . PRO H . 131 ? -4.637 -38.979 -96.607 0.00 0 H -ATOM 20054 C CZ . PHE G . 123 ? -1.924 -36.767 -92.611 0.00 0 G -ATOM 21825 N N . GLY H . 132 ? -2.348 -39.401 -98.922 -1.09 0 H -ATOM 20036 N N . ILE G . 122 ? 1.164 -40.512 -93.456 -0.42 0 G -ATOM 20750 C CD . LYS G . 212 ? 0.267 -46.320 -92.922 0.00 0 G -ATOM 20753 N N . SER G . 213 ? 3.393 -45.260 -96.306 -0.42 0 G -ATOM 20022 C CG2 . THR G . 119 ? -3.283 -43.586 -86.208 0.00 0 G -ATOM 21859 O OG1 . THR H . 137 ? -3.948 -46.021 -88.505 -1.07 0 H -ATOM 20031 C CA . SER G . 121 ? 0.231 -41.231 -91.338 0.00 0 G -ATOM 21878 O O . MET H . 140 ? -8.733 -42.161 -89.089 -3.21 0 H -ATOM 20026 O O . VAL G . 120 ? -0.133 -43.749 -90.147 0.00 0 G -ATOM 21854 N N . THR H . 137 ? -6.462 -45.856 -89.744 -1.09 0 H -ATOM 21846 C CA . GLN H . 136 ? -7.482 -44.817 -91.702 0.00 0 H -ATOM 21834 O OG . SER H . 133 ? -2.921 -44.246-100.436 -0.14 0 H -ATOM 21833 C CB . SER H . 133 ? -4.105 -44.149 -99.664 0.00 0 H -ATOM 20748 C CB . LYS G . 212 ? 2.405 -44.975 -93.281 0.00 0 G +ATOM 21890 N N . THR F . 142 ? -6.744 -38.598 -90.583 -2.19 0 F +ATOM 21893 O O . THR F . 142 ? -5.354 -36.890 -92.381 0.00 0 F +ATOM 21843 O O . ALA F . 135 ? -5.186 -44.202 -93.229 0.00 0 F +ATOM 21889 C CG2 . VAL F . 141 ? -8.424 -39.593 -93.200 0.00 0 F +ATOM 20034 C CB . SER E . 121 ? -0.928 -40.312 -90.990 0.00 0 E +ATOM 21894 C CB . THR F . 142 ? -4.544 -38.114 -89.587 0.00 0 F +ATOM 20035 O OG . SER E . 121 ? -1.530 -40.714 -89.778 -1.07 0 E +ATOM 21832 O O . SER F . 133 ? -5.491 -42.014 -97.596 -1.07 0 F +ATOM 20039 O O . ILE E . 122 ? 0.489 -39.462 -95.960 -1.07 0 E +ATOM 21844 C CB . ALA F . 135 ? -4.680 -45.431 -95.700 0.00 0 F +ATOM 21829 N N . SER F . 133 ? -3.669 -41.742 -99.585 -2.19 0 F +ATOM 20042 C CG2 . ILE E . 122 ? 2.418 -41.699 -96.091 0.00 0 E +ATOM 21826 C CA . GLY F . 132 ? -2.066 -40.041-100.211 0.00 0 F +ATOM 20756 O O . SER E . 213 ? 2.209 -44.453 -98.795 -4.02 0 E +ATOM 21895 O OG1 . THR F . 142 ? -4.828 -38.980 -88.480 -2.14 0 F +ATOM 21822 C CB . PRO F . 131 ? -4.637 -38.979 -96.607 0.00 0 F +ATOM 20054 C CZ . PHE E . 123 ? -1.924 -36.767 -92.611 0.00 0 E +ATOM 21825 N N . GLY F . 132 ? -2.348 -39.401 -98.922 -1.09 0 F +ATOM 20036 N N . ILE E . 122 ? 1.164 -40.512 -93.456 -0.42 0 E +ATOM 20750 C CD . LYS E . 212 ? 0.267 -46.320 -92.922 0.00 0 E +ATOM 20753 N N . SER E . 213 ? 3.393 -45.260 -96.306 -0.42 0 E +ATOM 20022 C CG2 . THR E . 119 ? -3.283 -43.586 -86.208 0.00 0 E +ATOM 21859 O OG1 . THR F . 137 ? -3.948 -46.021 -88.505 -1.07 0 F +ATOM 20031 C CA . SER E . 121 ? 0.231 -41.231 -91.338 0.00 0 E +ATOM 21878 O O . MET F . 140 ? -8.733 -42.161 -89.089 -3.21 0 F +ATOM 20026 O O . VAL E . 120 ? -0.133 -43.749 -90.147 0.00 0 E +ATOM 21854 N N . THR F . 137 ? -6.462 -45.856 -89.744 -1.09 0 F +ATOM 21846 C CA . GLN F . 136 ? -7.482 -44.817 -91.702 0.00 0 F +ATOM 21834 O OG . SER F . 133 ? -2.921 -44.246-100.436 -0.14 0 F +ATOM 21833 C CB . SER F . 133 ? -4.105 -44.149 -99.664 0.00 0 F +ATOM 20748 C CB . LYS E . 212 ? 2.405 -44.975 -93.281 0.00 0 E # diff --git a/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr index b24fdde..3f8f897 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket8_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2459 HEADER 6 - Hydrophobicity Score : 25.6875 HEADER 7 - Polarity Score : 8 HEADER 8 - Volume Score : 3.4375 -HEADER 9 - Real volume (approximation) : 280.3598 +HEADER 9 - Real volume (approximation) : 293.5241 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif index 48bf278..9a60de7 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket90_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 90: 6 - Hydrophobicity Score : -12.5000 7 - Polarity Score : 4 8 - Amino Acid based volume Score : 3.0000 -9 - Pocket volume (Monte Carlo) : 157.3371 +9 - Pocket volume (Monte Carlo) : 152.6170 10 -Pocket volume (convex hull) : 1.0450 11 - Charge Score : -2 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr index 6244f35..0bcdf8d 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket90_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2451 HEADER 6 - Hydrophobicity Score : -12.5000 HEADER 7 - Polarity Score : 4 HEADER 8 - Volume Score : 3.0000 -HEADER 9 - Real volume (approximation) : 157.3371 +HEADER 9 - Real volume (approximation) : 152.6170 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif index 26d3223..20c4fd2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket91_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 91: 6 - Hydrophobicity Score : 17.4000 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 4.6000 -9 - Pocket volume (Monte Carlo) : 296.3312 +9 - Pocket volume (Monte Carlo) : 293.0090 10 -Pocket volume (convex hull) : 6.0889 11 - Charge Score : -1 12 - Local hydrophobic density Score : 14.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr index c9a2ed0..ba73a54 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket91_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2938 HEADER 6 - Hydrophobicity Score : 17.4000 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 4.6000 -HEADER 9 - Real volume (approximation) : 296.3312 +HEADER 9 - Real volume (approximation) : 293.0090 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif index 0595aa5..f850ba4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket92_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 92: 6 - Hydrophobicity Score : 4.0000 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 301.5816 +9 - Pocket volume (Monte Carlo) : 299.5039 10 -Pocket volume (convex hull) : 10.6960 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr index f82ea4e..09bc13a 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket92_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3289 HEADER 6 - Hydrophobicity Score : 4.0000 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 301.5816 +HEADER 9 - Real volume (approximation) : 299.5039 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif index dd8cbdd..f561b70 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket93_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 93: 6 - Hydrophobicity Score : 10.8571 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.0000 -9 - Pocket volume (Monte Carlo) : 200.8940 +9 - Pocket volume (Monte Carlo) : 206.9189 10 -Pocket volume (convex hull) : 3.0878 11 - Charge Score : 0 12 - Local hydrophobic density Score : 0.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr index 0f05a58..dddeb3b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket93_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.2112 HEADER 6 - Hydrophobicity Score : 10.8571 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.0000 -HEADER 9 - Real volume (approximation) : 200.8940 +HEADER 9 - Real volume (approximation) : 206.9189 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 0 diff --git a/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif index 856a697..452809b 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket94_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 94: 6 - Hydrophobicity Score : 7.8889 7 - Polarity Score : 7 8 - Amino Acid based volume Score : 4.3333 -9 - Pocket volume (Monte Carlo) : 257.4590 +9 - Pocket volume (Monte Carlo) : 265.5066 10 -Pocket volume (convex hull) : 16.1802 11 - Charge Score : -1 12 - Local hydrophobic density Score : 5.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr index 2ac6eaa..c93b66c 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket94_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5979 HEADER 6 - Hydrophobicity Score : 7.8889 HEADER 7 - Polarity Score : 7 HEADER 8 - Volume Score : 4.3333 -HEADER 9 - Real volume (approximation) : 257.4590 +HEADER 9 - Real volume (approximation) : 265.5066 HEADER 10 - Charge Score : -1 HEADER 11 - Local hydrophobic density Score : 5.0000 HEADER 12 - Number of apolar alpha sphere : 6 diff --git a/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif index fa0833b..803b8e2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket95_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 95: 6 - Hydrophobicity Score : -13.1667 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.3333 -9 - Pocket volume (Monte Carlo) : 253.0938 +9 - Pocket volume (Monte Carlo) : 247.4501 10 -Pocket volume (convex hull) : 8.8505 11 - Charge Score : 0 12 - Local hydrophobic density Score : 7.0000 diff --git a/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr index 71c7d2f..0955df4 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket95_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3890 HEADER 6 - Hydrophobicity Score : -13.1667 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.3333 -HEADER 9 - Real volume (approximation) : 253.0938 +HEADER 9 - Real volume (approximation) : 247.4501 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/3VI4_out/pockets/pocket96_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif index c4061ef..ada94f6 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket96_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 96: 6 - Hydrophobicity Score : -17.1111 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.6667 -9 - Pocket volume (Monte Carlo) : 427.9440 +9 - Pocket volume (Monte Carlo) : 430.3309 10 -Pocket volume (convex hull) : 37.4000 11 - Charge Score : -2 12 - Local hydrophobic density Score : 7.3333 diff --git a/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr index eb69b43..4cb3cdf 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket96_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.5040 HEADER 6 - Hydrophobicity Score : -17.1111 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.6667 -HEADER 9 - Real volume (approximation) : 427.9440 +HEADER 9 - Real volume (approximation) : 430.3309 HEADER 10 - Charge Score : -2 HEADER 11 - Local hydrophobic density Score : 7.3333 HEADER 12 - Number of apolar alpha sphere : 9 diff --git a/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif index e511a3b..952d1ec 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket97_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 97: 6 - Hydrophobicity Score : 3.6667 7 - Polarity Score : 9 8 - Amino Acid based volume Score : 3.7333 -9 - Pocket volume (Monte Carlo) : 513.1642 +9 - Pocket volume (Monte Carlo) : 512.8944 10 -Pocket volume (convex hull) : 37.0017 11 - Charge Score : 1 12 - Local hydrophobic density Score : 14.0000 @@ -39,39 +39,39 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 16089 C CD . GLN E . 43 ? -59.940 -53.975 11.810 0.00 0 E -ATOM 16104 C CA . PRO E . 45 ? -57.215 -59.503 14.466 0.00 0 E -ATOM 16438 C CD1 . ILE E . 90 ? -63.553 -57.404 13.343 0.00 0 E -ATOM 16095 O O . ARG E . 44 ? -56.983 -57.757 12.357 0.00 0 E -ATOM 16107 C CB . PRO E . 45 ? -57.199 -60.859 15.171 0.00 0 E -ATOM 17067 O OD1 . ASP E . 170 ? -60.504 -61.845 19.209 -0.54 0 E -ATOM 17068 O OD2 . ASP E . 170 ? -58.305 -61.756 18.974 -1.88 0 E -ATOM 16086 O O . GLN E . 43 ? -59.950 -58.560 10.480 -1.07 0 E -ATOM 16108 C CG . PRO E . 45 ? -58.123 -61.691 14.355 0.00 0 E -ATOM 16103 N N . PRO E . 45 ? -57.417 -59.867 13.063 0.00 0 E -ATOM 16588 N NZ . LYS E . 108 ? -64.100 -60.856 16.673 -1.93 0 E -ATOM 16587 C CE . LYS E . 108 ? -64.069 -61.703 15.448 0.00 0 E -ATOM 16109 C CD . PRO E . 45 ? -57.864 -61.270 12.930 0.00 0 E -ATOM 16110 N N . GLY E . 46 ? -55.959 -57.564 15.245 -3.03 0 E -ATOM 18207 O OH . TYR F . 95 ? -57.195 -50.991 13.377 -6.17 0 F -ATOM 17767 O OE1 . GLN F . 39 ? -60.290 -50.960 14.697 -0.54 0 F -ATOM 16111 C CA . GLY E . 46 ? -54.778 -56.762 15.587 0.00 0 E -ATOM 16117 O O . GLN E . 47 ? -56.397 -54.236 11.969 0.00 0 E -ATOM 17768 N NE2 . GLN F . 39 ? -61.883 -52.294 13.829 -3.45 0 F -ATOM 16090 O OE1 . GLN E . 43 ? -61.165 -53.972 11.991 0.00 0 E -ATOM 16088 C CG . GLN E . 43 ? -59.275 -55.089 11.028 0.00 0 E -ATOM 16112 C C . GLY E . 46 ? -54.171 -55.907 14.482 0.00 0 E -ATOM 16113 O O . GLY E . 46 ? -53.167 -55.227 14.702 0.00 0 E -ATOM 16091 N NE2 . GLN E . 43 ? -59.138 -53.011 12.269 0.00 0 E -ATOM 16436 C CG1 . ILE E . 90 ? -64.145 -58.463 12.434 0.00 0 E -ATOM 16431 N N . ILE E . 90 ? -62.690 -59.830 10.283 0.00 0 E -ATOM 16428 C CA . GLY E . 89 ? -61.135 -61.675 10.372 0.00 0 E -ATOM 18182 C CG1 . VAL F . 93 ? -56.778 -47.690 15.944 0.00 0 F -ATOM 18183 C CG2 . VAL F . 93 ? -57.345 -48.594 18.205 0.00 0 F -ATOM 18332 O O . GLY F . 111 ? -51.960 -46.077 15.209 0.00 0 F -ATOM 18340 N N . SER F . 113 ? -54.596 -45.393 18.872 -0.84 0 F -ATOM 18345 O OG . SER F . 113 ? -54.278 -46.705 21.551 0.00 0 F -ATOM 18344 C CB . SER F . 113 ? -55.467 -46.758 20.784 0.00 0 F -ATOM 18323 O O . GLN F . 110 ? -52.946 -49.387 13.152 -6.17 0 F -ATOM 18331 C C . GLY F . 111 ? -53.148 -45.991 14.906 0.00 0 F +ATOM 16089 C CD . GLN L . 43 ? -59.940 -53.975 11.810 0.00 0 L +ATOM 16104 C CA . PRO L . 45 ? -57.215 -59.503 14.466 0.00 0 L +ATOM 16438 C CD1 . ILE L . 90 ? -63.553 -57.404 13.343 0.00 0 L +ATOM 16095 O O . ARG L . 44 ? -56.983 -57.757 12.357 0.00 0 L +ATOM 16107 C CB . PRO L . 45 ? -57.199 -60.859 15.171 0.00 0 L +ATOM 17067 O OD1 . ASP L . 170 ? -60.504 -61.845 19.209 -0.54 0 L +ATOM 17068 O OD2 . ASP L . 170 ? -58.305 -61.756 18.974 -1.88 0 L +ATOM 16086 O O . GLN L . 43 ? -59.950 -58.560 10.480 -1.07 0 L +ATOM 16108 C CG . PRO L . 45 ? -58.123 -61.691 14.355 0.00 0 L +ATOM 16103 N N . PRO L . 45 ? -57.417 -59.867 13.063 0.00 0 L +ATOM 16588 N NZ . LYS L . 108 ? -64.100 -60.856 16.673 -1.93 0 L +ATOM 16587 C CE . LYS L . 108 ? -64.069 -61.703 15.448 0.00 0 L +ATOM 16109 C CD . PRO L . 45 ? -57.864 -61.270 12.930 0.00 0 L +ATOM 16110 N N . GLY L . 46 ? -55.959 -57.564 15.245 -3.03 0 L +ATOM 18207 O OH . TYR H . 95 ? -57.195 -50.991 13.377 -6.17 0 H +ATOM 17767 O OE1 . GLN H . 39 ? -60.290 -50.960 14.697 -0.54 0 H +ATOM 16111 C CA . GLY L . 46 ? -54.778 -56.762 15.587 0.00 0 L +ATOM 16117 O O . GLN L . 47 ? -56.397 -54.236 11.969 0.00 0 L +ATOM 17768 N NE2 . GLN H . 39 ? -61.883 -52.294 13.829 -3.45 0 H +ATOM 16090 O OE1 . GLN L . 43 ? -61.165 -53.972 11.991 0.00 0 L +ATOM 16088 C CG . GLN L . 43 ? -59.275 -55.089 11.028 0.00 0 L +ATOM 16112 C C . GLY L . 46 ? -54.171 -55.907 14.482 0.00 0 L +ATOM 16113 O O . GLY L . 46 ? -53.167 -55.227 14.702 0.00 0 L +ATOM 16091 N NE2 . GLN L . 43 ? -59.138 -53.011 12.269 0.00 0 L +ATOM 16436 C CG1 . ILE L . 90 ? -64.145 -58.463 12.434 0.00 0 L +ATOM 16431 N N . ILE L . 90 ? -62.690 -59.830 10.283 0.00 0 L +ATOM 16428 C CA . GLY L . 89 ? -61.135 -61.675 10.372 0.00 0 L +ATOM 18182 C CG1 . VAL H . 93 ? -56.778 -47.690 15.944 0.00 0 H +ATOM 18183 C CG2 . VAL H . 93 ? -57.345 -48.594 18.205 0.00 0 H +ATOM 18332 O O . GLY H . 111 ? -51.960 -46.077 15.209 0.00 0 H +ATOM 18340 N N . SER H . 113 ? -54.596 -45.393 18.872 -0.84 0 H +ATOM 18345 O OG . SER H . 113 ? -54.278 -46.705 21.551 0.00 0 H +ATOM 18344 C CB . SER H . 113 ? -55.467 -46.758 20.784 0.00 0 H +ATOM 18323 O O . GLN H . 110 ? -52.946 -49.387 13.152 -6.17 0 H +ATOM 18331 C C . GLY H . 111 ? -53.148 -45.991 14.906 0.00 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr index efa95a7..d885b6e 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket97_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1028 HEADER 6 - Hydrophobicity Score : 3.6667 HEADER 7 - Polarity Score : 9 HEADER 8 - Volume Score : 3.7333 -HEADER 9 - Real volume (approximation) : 513.1642 +HEADER 9 - Real volume (approximation) : 512.8944 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 14.0000 HEADER 12 - Number of apolar alpha sphere : 15 diff --git a/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif index 9a4c124..d01c2dc 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket98_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 98: 6 - Hydrophobicity Score : 2.0000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 4.2857 -9 - Pocket volume (Monte Carlo) : 270.8850 +9 - Pocket volume (Monte Carlo) : 271.9661 10 -Pocket volume (convex hull) : 14.7005 11 - Charge Score : 1 12 - Local hydrophobic density Score : 0.0000 @@ -42,7 +42,7 @@ _atom_site.auth_asym_id ATOM 12926 N N . LYS D . 85 ? -67.645 -38.034 -9.112 0.00 0 D ATOM 12924 O OE1 . GLU D . 84 ? -69.100 -33.775 -7.949 0.00 0 D ATOM 12925 O OE2 . GLU D . 84 ? -68.485 -33.393 -10.030 -1.48 0 D -ATOM 15983 C CE1 . HIS E . 31 ? -71.201 -40.332 -10.579 0.00 0 E +ATOM 15983 C CE1 . HIS L . 31 ? -71.201 -40.332 -10.579 0.00 0 L ATOM 12915 O O . ALA D . 83 ? -68.807 -38.751 -6.154 -0.14 0 D ATOM 12918 C CA . GLU D . 84 ? -67.451 -36.515 -7.237 0.00 0 D ATOM 12923 C CD . GLU D . 84 ? -68.253 -33.810 -8.872 0.00 0 D @@ -50,7 +50,7 @@ ATOM 12929 O O . LYS D . 85 ? -68.264 -38.501 -12.294 -2.14 0 ATOM 12936 C CA . LEU D . 86 ? -66.413 -36.439 -12.974 0.00 0 D ATOM 12943 N N . LYS D . 87 ? -67.539 -36.644 -15.095 -1.09 0 D ATOM 12948 C CG . LYS D . 87 ? -70.202 -36.554 -16.090 0.00 0 D -ATOM 15984 N NE2 . HIS E . 31 ? -71.652 -40.361 -11.846 -3.70 0 E +ATOM 15984 N NE2 . HIS L . 31 ? -71.652 -40.361 -11.846 -3.70 0 L ATOM 12942 C CD2 . LEU D . 86 ? -65.887 -33.121 -12.855 0.00 0 D ATOM 12973 C CG . ASP D . 90 ? -68.569 -32.179 -16.822 0.00 0 D ATOM 12975 O OD2 . ASP D . 90 ? -69.201 -31.114 -16.994 0.00 0 D diff --git a/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr index e1edb56..9dd0674 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket98_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1989 HEADER 6 - Hydrophobicity Score : 2.0000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 4.2857 -HEADER 9 - Real volume (approximation) : 270.8850 +HEADER 9 - Real volume (approximation) : 271.9661 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 0.0000 HEADER 12 - Number of apolar alpha sphere : 1 diff --git a/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif index 74d41b7..13fd8e2 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket99_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 99: 6 - Hydrophobicity Score : 23.8750 7 - Polarity Score : 3 8 - Amino Acid based volume Score : 3.6250 -9 - Pocket volume (Monte Carlo) : 318.2995 +9 - Pocket volume (Monte Carlo) : 322.1520 10 -Pocket volume (convex hull) : 14.5512 11 - Charge Score : 1 12 - Local hydrophobic density Score : 3.2000 @@ -39,21 +39,21 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 20012 O O . PRO G . 118 ? 0.560 -46.209 -84.374 -1.48 0 G -ATOM 21860 C CG2 . THR H . 137 ? -4.604 -47.729 -86.932 0.00 0 H -ATOM 20736 C CD1 . ILE G . 210 ? 3.209 -49.118 -85.134 0.00 0 G -ATOM 20008 C CB . ALA G . 117 ? 0.811 -49.151 -81.260 0.00 0 G -ATOM 20752 N NZ . LYS G . 212 ? -1.632 -47.913 -92.508 0.00 0 G -ATOM 21859 O OG1 . THR H . 137 ? -3.948 -46.021 -88.505 -1.07 0 H -ATOM 20751 C CE . LYS G . 212 ? -0.531 -47.117 -91.892 0.00 0 G -ATOM 21855 C CA . THR H . 137 ? -6.221 -46.900 -88.727 0.00 0 H -ATOM 21845 N N . GLN H . 136 ? -7.232 -45.146 -93.110 -3.28 0 H -ATOM 21842 C C . ALA H . 135 ? -6.137 -44.767 -93.766 0.00 0 H -ATOM 21844 C CB . ALA H . 135 ? -4.680 -45.431 -95.700 0.00 0 H -ATOM 21841 C CA . ALA H . 135 ? -6.105 -45.109 -95.255 0.00 0 H -ATOM 20735 C CG2 . ILE G . 210 ? 2.936 -48.415 -88.160 0.00 0 G -ATOM 20023 N N . VAL G . 120 ? 0.475 -43.916 -87.378 -2.19 0 G -ATOM 21847 C C . GLN H . 136 ? -7.325 -46.006 -90.752 0.00 0 H -ATOM 21848 O O . GLN H . 136 ? -7.987 -47.028 -90.924 -3.35 0 H -ATOM 21854 N N . THR H . 137 ? -6.462 -45.856 -89.744 -1.09 0 H +ATOM 20012 O O . PRO E . 118 ? 0.560 -46.209 -84.374 -1.48 0 E +ATOM 21860 C CG2 . THR F . 137 ? -4.604 -47.729 -86.932 0.00 0 F +ATOM 20736 C CD1 . ILE E . 210 ? 3.209 -49.118 -85.134 0.00 0 E +ATOM 20008 C CB . ALA E . 117 ? 0.811 -49.151 -81.260 0.00 0 E +ATOM 20752 N NZ . LYS E . 212 ? -1.632 -47.913 -92.508 0.00 0 E +ATOM 21859 O OG1 . THR F . 137 ? -3.948 -46.021 -88.505 -1.07 0 F +ATOM 20751 C CE . LYS E . 212 ? -0.531 -47.117 -91.892 0.00 0 E +ATOM 21855 C CA . THR F . 137 ? -6.221 -46.900 -88.727 0.00 0 F +ATOM 21845 N N . GLN F . 136 ? -7.232 -45.146 -93.110 -3.28 0 F +ATOM 21842 C C . ALA F . 135 ? -6.137 -44.767 -93.766 0.00 0 F +ATOM 21844 C CB . ALA F . 135 ? -4.680 -45.431 -95.700 0.00 0 F +ATOM 21841 C CA . ALA F . 135 ? -6.105 -45.109 -95.255 0.00 0 F +ATOM 20735 C CG2 . ILE E . 210 ? 2.936 -48.415 -88.160 0.00 0 E +ATOM 20023 N N . VAL E . 120 ? 0.475 -43.916 -87.378 -2.19 0 E +ATOM 21847 C C . GLN F . 136 ? -7.325 -46.006 -90.752 0.00 0 F +ATOM 21848 O O . GLN F . 136 ? -7.987 -47.028 -90.924 -3.35 0 F +ATOM 21854 N N . THR F . 137 ? -6.462 -45.856 -89.744 -1.09 0 F # diff --git a/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr index 7102796..0af2828 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket99_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.3242 HEADER 6 - Hydrophobicity Score : 23.8750 HEADER 7 - Polarity Score : 3 HEADER 8 - Volume Score : 3.6250 -HEADER 9 - Real volume (approximation) : 318.2995 +HEADER 9 - Real volume (approximation) : 322.1520 HEADER 10 - Charge Score : 1 HEADER 11 - Local hydrophobic density Score : 3.2000 HEADER 12 - Number of apolar alpha sphere : 5 diff --git a/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif b/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif index 7126bab..cf9d100 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif +++ b/tests/reference_output/3VI4_out/pockets/pocket9_atm.cif @@ -15,7 +15,7 @@ Information about the pocket 9: 6 - Hydrophobicity Score : 30.7000 7 - Polarity Score : 5 8 - Amino Acid based volume Score : 3.8000 -9 - Pocket volume (Monte Carlo) : 163.0121 +9 - Pocket volume (Monte Carlo) : 162.1250 10 -Pocket volume (convex hull) : 9.1709 11 - Charge Score : 0 12 - Local hydrophobic density Score : 6.0000 @@ -39,23 +39,23 @@ _atom_site.Cartn_z _atom_site.occupancy _atom_site.pdbx_formal_charge _atom_site.auth_asym_id -ATOM 17165 O OG1 . THR E . 183 ? -61.744 -62.754 36.391 -1.48 0 E -ATOM 17038 C CB . SER E . 167 ? -61.548 -61.241 29.413 0.00 0 E -ATOM 18835 O O . THR F . 181 ? -58.046 -57.274 32.705 -1.07 0 F -ATOM 18852 O OG . SER F . 183 ? -57.829 -63.770 34.045 -4.29 0 F -ATOM 17153 O OG . SER E . 181 ? -60.212 -65.233 33.087 -1.07 0 E -ATOM 17151 O O . SER E . 181 ? -63.169 -63.839 32.426 -1.07 0 E -ATOM 18755 C CB . PHE F . 171 ? -57.901 -63.086 29.335 0.00 0 F -ATOM 18847 N N . SER F . 183 ? -56.097 -61.768 33.425 -1.09 0 F -ATOM 18765 O O . PRO F . 172 ? -58.633 -59.134 29.091 -1.07 0 F -ATOM 17021 O O . LEU E . 165 ? -64.531 -61.417 34.333 -1.07 0 E -ATOM 18780 C CG2 . VAL F . 174 ? -62.287 -57.305 30.188 0.00 0 F -ATOM 17028 C C . ASN E . 166 ? -64.647 -61.139 30.579 0.00 0 E -ATOM 18778 C CB . VAL F . 174 ? -62.104 -56.267 31.288 0.00 0 F -ATOM 17022 C CB . LEU E . 165 ? -64.813 -58.355 35.061 0.00 0 E -ATOM 18838 C CG2 . THR F . 181 ? -58.630 -57.898 36.291 0.00 0 F -ATOM 18836 C CB . THR F . 181 ? -58.697 -56.500 35.672 0.00 0 F -ATOM 18840 C CA . LEU F . 182 ? -56.326 -59.403 33.084 0.00 0 F -ATOM 17164 C CB . THR E . 183 ? -62.592 -62.204 37.403 0.00 0 E -ATOM 18797 N NE2 . GLN F . 176 ? -62.293 -56.470 39.498 -0.84 0 F +ATOM 17165 O OG1 . THR L . 183 ? -61.744 -62.754 36.391 -1.48 0 L +ATOM 17038 C CB . SER L . 167 ? -61.548 -61.241 29.413 0.00 0 L +ATOM 18835 O O . THR H . 181 ? -58.046 -57.274 32.705 -1.07 0 H +ATOM 18852 O OG . SER H . 183 ? -57.829 -63.770 34.045 -4.29 0 H +ATOM 17153 O OG . SER L . 181 ? -60.212 -65.233 33.087 -1.07 0 L +ATOM 17151 O O . SER L . 181 ? -63.169 -63.839 32.426 -1.07 0 L +ATOM 18755 C CB . PHE H . 171 ? -57.901 -63.086 29.335 0.00 0 H +ATOM 18847 N N . SER H . 183 ? -56.097 -61.768 33.425 -1.09 0 H +ATOM 18765 O O . PRO H . 172 ? -58.633 -59.134 29.091 -1.07 0 H +ATOM 17021 O O . LEU L . 165 ? -64.531 -61.417 34.333 -1.07 0 L +ATOM 18780 C CG2 . VAL H . 174 ? -62.287 -57.305 30.188 0.00 0 H +ATOM 17028 C C . ASN L . 166 ? -64.647 -61.139 30.579 0.00 0 L +ATOM 18778 C CB . VAL H . 174 ? -62.104 -56.267 31.288 0.00 0 H +ATOM 17022 C CB . LEU L . 165 ? -64.813 -58.355 35.061 0.00 0 L +ATOM 18838 C CG2 . THR H . 181 ? -58.630 -57.898 36.291 0.00 0 H +ATOM 18836 C CB . THR H . 181 ? -58.697 -56.500 35.672 0.00 0 H +ATOM 18840 C CA . LEU H . 182 ? -56.326 -59.403 33.084 0.00 0 H +ATOM 17164 C CB . THR L . 183 ? -62.592 -62.204 37.403 0.00 0 L +ATOM 18797 N NE2 . GLN H . 176 ? -62.293 -56.470 39.498 -0.84 0 H # diff --git a/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr b/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr index db5c6ac..b3dd962 100644 --- a/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr +++ b/tests/reference_output/3VI4_out/pockets/pocket9_vert.pqr @@ -13,7 +13,7 @@ HEADER 5 - Mean B-factor : 0.1157 HEADER 6 - Hydrophobicity Score : 30.7000 HEADER 7 - Polarity Score : 5 HEADER 8 - Volume Score : 3.8000 -HEADER 9 - Real volume (approximation) : 163.0121 +HEADER 9 - Real volume (approximation) : 162.1250 HEADER 10 - Charge Score : 0 HEADER 11 - Local hydrophobic density Score : 6.0000 HEADER 12 - Number of apolar alpha sphere : 7