USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 373 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 CYS SG : rot 141:sc= 0.414! USER MOD Set 1.2: A 44 CYS SG : rot 95:sc= -0.256! USER MOD Set 1.3: A 53 MET CE :methyl -161:sc= -1.1 (180deg=-1.41) USER MOD Set 1.4: A 64 HIS : no HE2:sc= 0.4 K(o=-4.9,f=-22!) USER MOD Set 1.5: A 67 CYS SG : rot -54:sc= -4.33! USER MOD Set 2.1: A 56 CYS SG : rot 151:sc= -2.23! USER MOD Set 2.2: A 59 CYS SG : rot 108:sc= -2.11! USER MOD Set 2.3: A 82 CYS SG : rot -139:sc= -4.91! USER MOD Set 2.4: A 85 CYS SG : rot 121:sc= -5.76! USER MOD Set 3.1: A 42 HIS : no HD1:sc= 0.633 K(o=1.1,f=-1.6) USER MOD Set 3.2: A 63 TYR OH : rot -103:sc= 0.513 USER MOD Single : A 38 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0255) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 107:sc= -0.918 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.262 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -12.091 8.901 5.014 1.00 60.31 N ATOM 511 CA LYS A 38 -12.573 8.171 3.828 1.00 22.11 C ATOM 512 C LYS A 38 -11.382 7.923 2.901 1.00 65.42 C ATOM 513 O LYS A 38 -11.259 8.549 1.841 1.00 40.14 O ATOM 514 CB LYS A 38 -13.726 8.937 3.123 1.00 42.54 C ATOM 515 CG LYS A 38 -14.996 9.123 3.983 1.00 0.41 C ATOM 516 CD LYS A 38 -16.054 10.030 3.311 1.00 22.45 C ATOM 517 CE LYS A 38 -16.419 9.577 1.884 1.00 63.21 C ATOM 518 NZ LYS A 38 -16.847 8.155 1.836 1.00 24.22 N ATOM 0 HA LYS A 38 -12.995 7.211 4.124 1.00 22.11 H new ATOM 0 HB2 LYS A 38 -13.361 9.919 2.821 1.00 42.54 H new ATOM 0 HB3 LYS A 38 -13.995 8.403 2.212 1.00 42.54 H new ATOM 0 HG2 LYS A 38 -15.438 8.147 4.185 1.00 0.41 H new ATOM 0 HG3 LYS A 38 -14.717 9.552 4.946 1.00 0.41 H new ATOM 0 HD2 LYS A 38 -16.955 10.042 3.924 1.00 22.45 H new ATOM 0 HD3 LYS A 38 -15.678 11.053 3.276 1.00 22.45 H new ATOM 0 HE2 LYS A 38 -17.220 10.208 1.498 1.00 63.21 H new ATOM 0 HE3 LYS A 38 -15.559 9.718 1.229 1.00 63.21 H new ATOM 0 HZ1 LYS A 38 -17.163 7.920 0.873 1.00 24.22 H new ATOM 0 HZ2 LYS A 38 -16.048 7.543 2.098 1.00 24.22 H new ATOM 0 HZ3 LYS A 38 -17.631 8.006 2.503 1.00 24.22 H new ATOM 532 N TYR A 39 -10.475 7.063 3.389 1.00 43.22 N ATOM 533 CA TYR A 39 -9.112 6.921 2.860 1.00 61.42 C ATOM 534 C TYR A 39 -9.087 6.556 1.366 1.00 13.10 C ATOM 535 O TYR A 39 -9.299 5.406 0.982 1.00 50.25 O ATOM 536 CB TYR A 39 -8.305 5.909 3.716 1.00 74.54 C ATOM 537 CG TYR A 39 -8.024 6.400 5.149 1.00 73.33 C ATOM 538 CD1 TYR A 39 -7.439 7.655 5.363 1.00 31.04 C ATOM 539 CD2 TYR A 39 -8.343 5.631 6.273 1.00 1.21 C ATOM 540 CE1 TYR A 39 -7.177 8.116 6.637 1.00 73.51 C ATOM 541 CE2 TYR A 39 -8.079 6.091 7.552 1.00 53.53 C ATOM 542 CZ TYR A 39 -7.498 7.333 7.727 1.00 51.42 C ATOM 543 OH TYR A 39 -7.222 7.794 8.994 1.00 21.13 O ATOM 0 H TYR A 39 -10.671 6.439 4.172 1.00 43.22 H new ATOM 0 HA TYR A 39 -8.630 7.896 2.933 1.00 61.42 H new ATOM 0 HB2 TYR A 39 -8.853 4.968 3.764 1.00 74.54 H new ATOM 0 HB3 TYR A 39 -7.357 5.701 3.220 1.00 74.54 H new ATOM 0 HD1 TYR A 39 -7.188 8.274 4.514 1.00 31.04 H new ATOM 0 HD2 TYR A 39 -8.803 4.663 6.141 1.00 1.21 H new ATOM 0 HE1 TYR A 39 -6.723 9.085 6.780 1.00 73.51 H new ATOM 0 HE2 TYR A 39 -8.326 5.482 8.409 1.00 53.53 H new ATOM 0 HH TYR A 39 -7.508 7.128 9.654 1.00 21.13 H new ATOM 553 N ILE A 40 -8.857 7.591 0.539 1.00 11.24 N ATOM 554 CA ILE A 40 -8.735 7.473 -0.912 1.00 12.43 C ATOM 555 C ILE A 40 -7.388 6.817 -1.255 1.00 42.32 C ATOM 556 O ILE A 40 -6.344 7.211 -0.711 1.00 2.15 O ATOM 557 CB ILE A 40 -8.848 8.893 -1.600 1.00 44.35 C ATOM 558 CG1 ILE A 40 -10.244 9.532 -1.302 1.00 55.41 C ATOM 559 CG2 ILE A 40 -8.576 8.822 -3.125 1.00 22.24 C ATOM 560 CD1 ILE A 40 -10.468 10.916 -1.893 1.00 54.41 C ATOM 0 H ILE A 40 -8.750 8.548 0.874 1.00 11.24 H new ATOM 0 HA ILE A 40 -9.547 6.852 -1.289 1.00 12.43 H new ATOM 0 HB ILE A 40 -8.076 9.532 -1.172 1.00 44.35 H new ATOM 0 HG12 ILE A 40 -11.018 8.864 -1.680 1.00 55.41 H new ATOM 0 HG13 ILE A 40 -10.374 9.592 -0.221 1.00 55.41 H new ATOM 0 HG21 ILE A 40 -8.664 9.819 -3.557 1.00 22.24 H new ATOM 0 HG22 ILE A 40 -7.570 8.439 -3.298 1.00 22.24 H new ATOM 0 HG23 ILE A 40 -9.302 8.158 -3.594 1.00 22.24 H new ATOM 0 HD11 ILE A 40 -11.465 11.268 -1.628 1.00 54.41 H new ATOM 0 HD12 ILE A 40 -9.723 11.606 -1.497 1.00 54.41 H new ATOM 0 HD13 ILE A 40 -10.377 10.867 -2.978 1.00 54.41 H new ATOM 572 N CYS A 41 -7.426 5.803 -2.134 1.00 53.13 N ATOM 573 CA CYS A 41 -6.218 5.154 -2.631 1.00 34.34 C ATOM 574 C CYS A 41 -5.495 6.114 -3.589 1.00 63.34 C ATOM 575 O CYS A 41 -6.123 6.688 -4.484 1.00 72.33 O ATOM 576 CB CYS A 41 -6.562 3.830 -3.332 1.00 2.31 C ATOM 577 SG CYS A 41 -5.104 2.906 -3.924 1.00 51.00 S ATOM 0 H CYS A 41 -8.291 5.418 -2.513 1.00 53.13 H new ATOM 0 HA CYS A 41 -5.560 4.918 -1.795 1.00 34.34 H new ATOM 0 HB2 CYS A 41 -7.123 3.200 -2.642 1.00 2.31 H new ATOM 0 HB3 CYS A 41 -7.217 4.038 -4.178 1.00 2.31 H new ATOM 0 HG CYS A 41 -5.290 1.634 -3.733 1.00 51.00 H new ATOM 582 N HIS A 42 -4.187 6.294 -3.397 1.00 32.43 N ATOM 583 CA HIS A 42 -3.396 7.264 -4.172 1.00 3.20 C ATOM 584 C HIS A 42 -3.106 6.746 -5.599 1.00 43.11 C ATOM 585 O HIS A 42 -2.626 7.495 -6.448 1.00 33.43 O ATOM 586 CB HIS A 42 -2.085 7.609 -3.419 1.00 12.50 C ATOM 587 CG HIS A 42 -1.361 8.806 -3.982 1.00 55.44 C ATOM 588 ND1 HIS A 42 -0.033 8.795 -4.332 1.00 0.44 N ATOM 589 CD2 HIS A 42 -1.803 10.065 -4.238 1.00 43.02 C ATOM 590 CE1 HIS A 42 0.306 9.987 -4.776 1.00 11.51 C ATOM 591 NE2 HIS A 42 -0.748 10.774 -4.730 1.00 52.35 N ATOM 0 H HIS A 42 -3.645 5.777 -2.705 1.00 32.43 H new ATOM 0 HA HIS A 42 -3.982 8.177 -4.277 1.00 3.20 H new ATOM 0 HB2 HIS A 42 -2.317 7.796 -2.370 1.00 12.50 H new ATOM 0 HB3 HIS A 42 -1.420 6.746 -3.450 1.00 12.50 H new ATOM 0 HD2 HIS A 42 -2.805 10.436 -4.081 1.00 43.02 H new ATOM 0 HE1 HIS A 42 1.289 10.273 -5.122 1.00 11.51 H new ATOM 0 HE2 HIS A 42 -0.771 11.753 -5.015 1.00 52.35 H new ATOM 600 N ILE A 43 -3.428 5.462 -5.856 1.00 21.33 N ATOM 601 CA ILE A 43 -3.225 4.813 -7.169 1.00 0.45 C ATOM 602 C ILE A 43 -4.586 4.466 -7.806 1.00 30.22 C ATOM 603 O ILE A 43 -4.808 4.739 -8.994 1.00 60.30 O ATOM 604 CB ILE A 43 -2.321 3.526 -7.018 1.00 32.44 C ATOM 605 CG1 ILE A 43 -0.889 3.949 -6.552 1.00 21.43 C ATOM 606 CG2 ILE A 43 -2.265 2.688 -8.324 1.00 21.43 C ATOM 607 CD1 ILE A 43 0.114 2.820 -6.405 1.00 4.22 C ATOM 0 H ILE A 43 -3.838 4.843 -5.157 1.00 21.33 H new ATOM 0 HA ILE A 43 -2.707 5.508 -7.829 1.00 0.45 H new ATOM 0 HB ILE A 43 -2.770 2.881 -6.263 1.00 32.44 H new ATOM 0 HG12 ILE A 43 -0.493 4.672 -7.266 1.00 21.43 H new ATOM 0 HG13 ILE A 43 -0.975 4.461 -5.594 1.00 21.43 H new ATOM 0 HG21 ILE A 43 -1.632 1.815 -8.169 1.00 21.43 H new ATOM 0 HG22 ILE A 43 -3.271 2.364 -8.592 1.00 21.43 H new ATOM 0 HG23 ILE A 43 -1.853 3.296 -9.129 1.00 21.43 H new ATOM 0 HD11 ILE A 43 1.072 3.225 -6.078 1.00 4.22 H new ATOM 0 HD12 ILE A 43 -0.249 2.105 -5.667 1.00 4.22 H new ATOM 0 HD13 ILE A 43 0.241 2.318 -7.364 1.00 4.22 H new ATOM 619 N CYS A 44 -5.503 3.904 -6.996 1.00 53.42 N ATOM 620 CA CYS A 44 -6.787 3.354 -7.478 1.00 35.03 C ATOM 621 C CYS A 44 -7.950 4.359 -7.337 1.00 60.13 C ATOM 622 O CYS A 44 -8.927 4.282 -8.092 1.00 21.14 O ATOM 623 CB CYS A 44 -7.101 2.079 -6.669 1.00 23.41 C ATOM 624 SG CYS A 44 -5.731 0.886 -6.611 1.00 33.33 S ATOM 0 H CYS A 44 -5.376 3.818 -5.988 1.00 53.42 H new ATOM 0 HA CYS A 44 -6.688 3.132 -8.541 1.00 35.03 H new ATOM 0 HB2 CYS A 44 -7.366 2.363 -5.650 1.00 23.41 H new ATOM 0 HB3 CYS A 44 -7.975 1.592 -7.102 1.00 23.41 H new ATOM 0 HG CYS A 44 -5.034 1.078 -5.531 1.00 33.33 H new ATOM 629 N ASN A 45 -7.819 5.270 -6.346 1.00 31.31 N ATOM 630 CA ASN A 45 -8.885 6.197 -5.876 1.00 22.41 C ATOM 631 C ASN A 45 -9.935 5.466 -5.011 1.00 11.04 C ATOM 632 O ASN A 45 -10.172 5.847 -3.853 1.00 72.12 O ATOM 633 CB ASN A 45 -9.561 7.018 -7.024 1.00 61.33 C ATOM 634 CG ASN A 45 -10.714 7.915 -6.529 1.00 55.25 C ATOM 635 OD1 ASN A 45 -11.886 7.527 -6.553 1.00 53.51 O ATOM 636 ND2 ASN A 45 -10.386 9.103 -6.050 1.00 44.41 N ATOM 0 H ASN A 45 -6.945 5.387 -5.833 1.00 31.31 H new ATOM 0 HA ASN A 45 -8.377 6.930 -5.249 1.00 22.41 H new ATOM 0 HB2 ASN A 45 -8.809 7.639 -7.510 1.00 61.33 H new ATOM 0 HB3 ASN A 45 -9.942 6.330 -7.779 1.00 61.33 H new ATOM 0 HD21 ASN A 45 -11.109 9.724 -5.688 1.00 44.41 H new ATOM 0 HD22 ASN A 45 -9.410 9.398 -6.042 1.00 44.41 H new ATOM 643 N ARG A 46 -10.521 4.391 -5.557 1.00 21.21 N ATOM 644 CA ARG A 46 -11.643 3.679 -4.926 1.00 1.02 C ATOM 645 C ARG A 46 -11.110 2.551 -4.026 1.00 32.20 C ATOM 646 O ARG A 46 -10.436 1.632 -4.504 1.00 53.03 O ATOM 647 CB ARG A 46 -12.597 3.130 -6.017 1.00 21.51 C ATOM 648 CG ARG A 46 -13.204 4.226 -6.925 1.00 11.15 C ATOM 649 CD ARG A 46 -14.106 3.666 -8.027 1.00 21.14 C ATOM 650 NE ARG A 46 -14.636 4.736 -8.891 1.00 33.44 N ATOM 651 CZ ARG A 46 -14.301 4.945 -10.179 1.00 51.13 C ATOM 652 NH1 ARG A 46 -13.412 4.164 -10.788 1.00 72.24 N ATOM 653 NH2 ARG A 46 -14.832 5.956 -10.840 1.00 63.35 N ATOM 0 H ARG A 46 -10.231 3.990 -6.449 1.00 21.21 H new ATOM 0 HA ARG A 46 -12.208 4.369 -4.299 1.00 1.02 H new ATOM 0 HB2 ARG A 46 -12.053 2.418 -6.637 1.00 21.51 H new ATOM 0 HB3 ARG A 46 -13.406 2.581 -5.536 1.00 21.51 H new ATOM 0 HG2 ARG A 46 -13.779 4.919 -6.311 1.00 11.15 H new ATOM 0 HG3 ARG A 46 -12.397 4.799 -7.382 1.00 11.15 H new ATOM 0 HD2 ARG A 46 -13.544 2.955 -8.632 1.00 21.14 H new ATOM 0 HD3 ARG A 46 -14.934 3.118 -7.577 1.00 21.14 H new ATOM 0 HE ARG A 46 -15.316 5.374 -8.478 1.00 33.44 H new ATOM 0 HH11 ARG A 46 -12.975 3.396 -10.279 1.00 72.24 H new ATOM 0 HH12 ARG A 46 -13.168 4.334 -11.764 1.00 72.24 H new ATOM 0 HH21 ARG A 46 -15.495 6.577 -10.376 1.00 63.35 H new ATOM 0 HH22 ARG A 46 -14.580 6.116 -11.815 1.00 63.35 H new ATOM 667 N GLY A 47 -11.381 2.664 -2.719 1.00 35.11 N ATOM 668 CA GLY A 47 -10.988 1.663 -1.738 1.00 12.24 C ATOM 669 C GLY A 47 -12.075 0.639 -1.495 1.00 30.30 C ATOM 670 O GLY A 47 -12.727 0.643 -0.441 1.00 72.13 O ATOM 0 H GLY A 47 -11.881 3.458 -2.318 1.00 35.11 H new ATOM 0 HA2 GLY A 47 -10.085 1.157 -2.080 1.00 12.24 H new ATOM 0 HA3 GLY A 47 -10.740 2.156 -0.798 1.00 12.24 H new ATOM 674 N ASP A 48 -12.264 -0.244 -2.496 1.00 53.43 N ATOM 675 CA ASP A 48 -13.271 -1.320 -2.453 1.00 73.14 C ATOM 676 C ASP A 48 -12.910 -2.309 -1.336 1.00 72.34 C ATOM 677 O ASP A 48 -13.686 -2.525 -0.394 1.00 51.40 O ATOM 678 CB ASP A 48 -13.348 -2.055 -3.822 1.00 10.21 C ATOM 679 CG ASP A 48 -13.571 -1.102 -5.008 1.00 72.42 C ATOM 680 OD1 ASP A 48 -14.743 -0.806 -5.332 1.00 1.22 O ATOM 681 OD2 ASP A 48 -12.577 -0.625 -5.604 1.00 13.24 O ATOM 0 H ASP A 48 -11.720 -0.230 -3.359 1.00 53.43 H new ATOM 0 HA ASP A 48 -14.249 -0.884 -2.249 1.00 73.14 H new ATOM 0 HB2 ASP A 48 -12.425 -2.612 -3.980 1.00 10.21 H new ATOM 0 HB3 ASP A 48 -14.159 -2.783 -3.791 1.00 10.21 H new ATOM 686 N VAL A 49 -11.710 -2.895 -1.463 1.00 0.40 N ATOM 687 CA VAL A 49 -11.108 -3.743 -0.439 1.00 43.52 C ATOM 688 C VAL A 49 -10.311 -2.850 0.531 1.00 64.12 C ATOM 689 O VAL A 49 -9.105 -2.632 0.356 1.00 73.01 O ATOM 690 CB VAL A 49 -10.193 -4.856 -1.076 1.00 71.43 C ATOM 691 CG1 VAL A 49 -9.660 -5.841 -0.004 1.00 62.31 C ATOM 692 CG2 VAL A 49 -10.948 -5.614 -2.193 1.00 64.10 C ATOM 0 H VAL A 49 -11.128 -2.788 -2.293 1.00 0.40 H new ATOM 0 HA VAL A 49 -11.894 -4.264 0.107 1.00 43.52 H new ATOM 0 HB VAL A 49 -9.331 -4.358 -1.520 1.00 71.43 H new ATOM 0 HG11 VAL A 49 -9.033 -6.594 -0.481 1.00 62.31 H new ATOM 0 HG12 VAL A 49 -9.072 -5.294 0.733 1.00 62.31 H new ATOM 0 HG13 VAL A 49 -10.499 -6.329 0.491 1.00 62.31 H new ATOM 0 HG21 VAL A 49 -10.297 -6.378 -2.619 1.00 64.10 H new ATOM 0 HG22 VAL A 49 -11.837 -6.087 -1.775 1.00 64.10 H new ATOM 0 HG23 VAL A 49 -11.243 -4.913 -2.973 1.00 64.10 H new ATOM 702 N GLU A 50 -11.026 -2.281 1.518 1.00 4.51 N ATOM 703 CA GLU A 50 -10.420 -1.463 2.589 1.00 74.24 C ATOM 704 C GLU A 50 -9.597 -2.356 3.542 1.00 64.34 C ATOM 705 O GLU A 50 -8.745 -1.860 4.294 1.00 54.11 O ATOM 706 CB GLU A 50 -11.508 -0.668 3.363 1.00 4.43 C ATOM 707 CG GLU A 50 -12.543 -1.538 4.117 1.00 43.12 C ATOM 708 CD GLU A 50 -13.575 -0.708 4.902 1.00 13.02 C ATOM 709 OE1 GLU A 50 -14.616 -0.332 4.325 1.00 13.24 O ATOM 710 OE2 GLU A 50 -13.339 -0.405 6.093 1.00 74.51 O ATOM 0 H GLU A 50 -12.039 -2.374 1.597 1.00 4.51 H new ATOM 0 HA GLU A 50 -9.746 -0.738 2.133 1.00 74.24 H new ATOM 0 HB2 GLU A 50 -11.015 -0.012 4.081 1.00 4.43 H new ATOM 0 HB3 GLU A 50 -12.039 -0.028 2.658 1.00 4.43 H new ATOM 0 HG2 GLU A 50 -13.065 -2.172 3.401 1.00 43.12 H new ATOM 0 HG3 GLU A 50 -12.019 -2.200 4.806 1.00 43.12 H new ATOM 717 N GLU A 51 -9.875 -3.677 3.486 1.00 33.22 N ATOM 718 CA GLU A 51 -9.180 -4.698 4.278 1.00 53.22 C ATOM 719 C GLU A 51 -7.675 -4.740 3.928 1.00 75.42 C ATOM 720 O GLU A 51 -6.827 -4.920 4.810 1.00 20.40 O ATOM 721 CB GLU A 51 -9.807 -6.114 4.050 1.00 0.44 C ATOM 722 CG GLU A 51 -11.354 -6.216 4.221 1.00 62.10 C ATOM 723 CD GLU A 51 -12.167 -5.854 2.955 1.00 4.51 C ATOM 724 OE1 GLU A 51 -12.380 -6.745 2.098 1.00 60.42 O ATOM 725 OE2 GLU A 51 -12.587 -4.688 2.799 1.00 70.12 O ATOM 0 H GLU A 51 -10.599 -4.062 2.879 1.00 33.22 H new ATOM 0 HA GLU A 51 -9.294 -4.427 5.327 1.00 53.22 H new ATOM 0 HB2 GLU A 51 -9.551 -6.444 3.043 1.00 0.44 H new ATOM 0 HB3 GLU A 51 -9.339 -6.812 4.744 1.00 0.44 H new ATOM 0 HG2 GLU A 51 -11.607 -7.233 4.521 1.00 62.10 H new ATOM 0 HG3 GLU A 51 -11.661 -5.558 5.034 1.00 62.10 H new ATOM 732 N SER A 52 -7.356 -4.528 2.640 1.00 73.11 N ATOM 733 CA SER A 52 -5.973 -4.591 2.127 1.00 1.15 C ATOM 734 C SER A 52 -5.347 -3.183 2.059 1.00 10.23 C ATOM 735 O SER A 52 -4.198 -3.037 1.627 1.00 24.31 O ATOM 736 CB SER A 52 -5.979 -5.243 0.726 1.00 14.44 C ATOM 737 OG SER A 52 -6.540 -6.539 0.769 1.00 72.24 O ATOM 0 H SER A 52 -8.048 -4.308 1.924 1.00 73.11 H new ATOM 0 HA SER A 52 -5.370 -5.193 2.807 1.00 1.15 H new ATOM 0 HB2 SER A 52 -6.547 -4.621 0.035 1.00 14.44 H new ATOM 0 HB3 SER A 52 -4.960 -5.297 0.343 1.00 14.44 H new ATOM 0 HG SER A 52 -6.533 -6.928 -0.130 1.00 72.24 H new ATOM 743 N MET A 53 -6.116 -2.157 2.489 1.00 51.31 N ATOM 744 CA MET A 53 -5.677 -0.759 2.434 1.00 21.12 C ATOM 745 C MET A 53 -4.732 -0.457 3.611 1.00 51.21 C ATOM 746 O MET A 53 -5.161 -0.375 4.767 1.00 70.11 O ATOM 747 CB MET A 53 -6.881 0.209 2.458 1.00 23.20 C ATOM 748 CG MET A 53 -6.497 1.688 2.290 1.00 11.25 C ATOM 749 SD MET A 53 -7.900 2.801 2.450 1.00 32.44 S ATOM 750 CE MET A 53 -8.975 2.224 1.144 1.00 4.53 C ATOM 0 H MET A 53 -7.050 -2.281 2.880 1.00 51.31 H new ATOM 0 HA MET A 53 -5.144 -0.609 1.495 1.00 21.12 H new ATOM 0 HB2 MET A 53 -7.573 -0.069 1.663 1.00 23.20 H new ATOM 0 HB3 MET A 53 -7.413 0.087 3.401 1.00 23.20 H new ATOM 0 HG2 MET A 53 -5.746 1.950 3.035 1.00 11.25 H new ATOM 0 HG3 MET A 53 -6.038 1.830 1.312 1.00 11.25 H new ATOM 0 HE1 MET A 53 -9.701 3.000 0.901 1.00 4.53 H new ATOM 0 HE2 MET A 53 -8.381 1.993 0.259 1.00 4.53 H new ATOM 0 HE3 MET A 53 -9.499 1.327 1.474 1.00 4.53 H new ATOM 760 N LEU A 54 -3.455 -0.334 3.276 1.00 40.11 N ATOM 761 CA LEU A 54 -2.377 0.039 4.188 1.00 34.12 C ATOM 762 C LEU A 54 -2.279 1.573 4.265 1.00 52.53 C ATOM 763 O LEU A 54 -2.349 2.262 3.234 1.00 2.40 O ATOM 764 CB LEU A 54 -1.067 -0.574 3.639 1.00 64.02 C ATOM 765 CG LEU A 54 -1.132 -2.099 3.308 1.00 40.30 C ATOM 766 CD1 LEU A 54 0.097 -2.543 2.497 1.00 71.41 C ATOM 767 CD2 LEU A 54 -1.304 -2.936 4.598 1.00 4.23 C ATOM 0 H LEU A 54 -3.126 -0.497 2.324 1.00 40.11 H new ATOM 0 HA LEU A 54 -2.564 -0.335 5.195 1.00 34.12 H new ATOM 0 HB2 LEU A 54 -0.783 -0.035 2.735 1.00 64.02 H new ATOM 0 HB3 LEU A 54 -0.275 -0.411 4.370 1.00 64.02 H new ATOM 0 HG LEU A 54 -2.009 -2.275 2.685 1.00 40.30 H new ATOM 0 HD11 LEU A 54 0.025 -3.609 2.281 1.00 71.41 H new ATOM 0 HD12 LEU A 54 0.137 -1.985 1.561 1.00 71.41 H new ATOM 0 HD13 LEU A 54 1.002 -2.350 3.073 1.00 71.41 H new ATOM 0 HD21 LEU A 54 -1.347 -3.995 4.342 1.00 4.23 H new ATOM 0 HD22 LEU A 54 -0.459 -2.757 5.263 1.00 4.23 H new ATOM 0 HD23 LEU A 54 -2.228 -2.646 5.099 1.00 4.23 H new ATOM 779 N LEU A 55 -2.129 2.099 5.483 1.00 64.33 N ATOM 780 CA LEU A 55 -2.070 3.547 5.736 1.00 74.04 C ATOM 781 C LEU A 55 -0.628 3.987 5.974 1.00 45.32 C ATOM 782 O LEU A 55 0.038 3.445 6.862 1.00 23.24 O ATOM 783 CB LEU A 55 -2.983 3.928 6.955 1.00 74.55 C ATOM 784 CG LEU A 55 -4.315 4.634 6.577 1.00 24.33 C ATOM 785 CD1 LEU A 55 -4.020 5.980 5.874 1.00 65.42 C ATOM 786 CD2 LEU A 55 -5.212 3.718 5.708 1.00 72.54 C ATOM 0 H LEU A 55 -2.044 1.533 6.327 1.00 64.33 H new ATOM 0 HA LEU A 55 -2.444 4.071 4.856 1.00 74.04 H new ATOM 0 HB2 LEU A 55 -3.215 3.022 7.514 1.00 74.55 H new ATOM 0 HB3 LEU A 55 -2.420 4.580 7.623 1.00 74.55 H new ATOM 0 HG LEU A 55 -4.870 4.842 7.492 1.00 24.33 H new ATOM 0 HD11 LEU A 55 -4.959 6.468 5.613 1.00 65.42 H new ATOM 0 HD12 LEU A 55 -3.451 6.624 6.545 1.00 65.42 H new ATOM 0 HD13 LEU A 55 -3.441 5.798 4.968 1.00 65.42 H new ATOM 0 HD21 LEU A 55 -6.136 4.242 5.461 1.00 72.54 H new ATOM 0 HD22 LEU A 55 -4.685 3.458 4.790 1.00 72.54 H new ATOM 0 HD23 LEU A 55 -5.447 2.809 6.261 1.00 72.54 H new ATOM 798 N CYS A 56 -0.150 4.965 5.164 1.00 12.34 N ATOM 799 CA CYS A 56 1.181 5.559 5.335 1.00 4.22 C ATOM 800 C CYS A 56 1.162 6.540 6.508 1.00 42.43 C ATOM 801 O CYS A 56 0.567 7.624 6.414 1.00 43.12 O ATOM 802 CB CYS A 56 1.656 6.271 4.043 1.00 73.12 C ATOM 803 SG CYS A 56 3.352 6.941 4.139 1.00 20.35 S ATOM 0 H CYS A 56 -0.678 5.355 4.383 1.00 12.34 H new ATOM 0 HA CYS A 56 1.888 4.756 5.546 1.00 4.22 H new ATOM 0 HB2 CYS A 56 1.602 5.567 3.213 1.00 73.12 H new ATOM 0 HB3 CYS A 56 0.968 7.085 3.816 1.00 73.12 H new ATOM 0 HG CYS A 56 3.885 6.943 2.953 1.00 20.35 H new ATOM 808 N ASP A 57 1.787 6.124 7.613 1.00 43.42 N ATOM 809 CA ASP A 57 1.856 6.898 8.871 1.00 3.20 C ATOM 810 C ASP A 57 2.428 8.312 8.624 1.00 10.05 C ATOM 811 O ASP A 57 1.876 9.314 9.101 1.00 13.32 O ATOM 812 CB ASP A 57 2.737 6.150 9.903 1.00 73.41 C ATOM 813 CG ASP A 57 2.297 4.694 10.141 1.00 44.04 C ATOM 814 OD1 ASP A 57 2.605 3.831 9.285 1.00 74.52 O ATOM 815 OD2 ASP A 57 1.650 4.412 11.173 1.00 12.11 O ATOM 0 H ASP A 57 2.269 5.227 7.667 1.00 43.42 H new ATOM 0 HA ASP A 57 0.844 7.001 9.262 1.00 3.20 H new ATOM 0 HB2 ASP A 57 3.772 6.158 9.560 1.00 73.41 H new ATOM 0 HB3 ASP A 57 2.711 6.689 10.850 1.00 73.41 H new ATOM 820 N GLY A 58 3.511 8.369 7.833 1.00 10.02 N ATOM 821 CA GLY A 58 4.196 9.623 7.506 1.00 12.55 C ATOM 822 C GLY A 58 3.850 10.160 6.124 1.00 64.23 C ATOM 823 O GLY A 58 4.740 10.574 5.379 1.00 10.44 O ATOM 0 H GLY A 58 3.934 7.546 7.404 1.00 10.02 H new ATOM 0 HA2 GLY A 58 3.940 10.374 8.254 1.00 12.55 H new ATOM 0 HA3 GLY A 58 5.273 9.467 7.567 1.00 12.55 H new ATOM 827 N CYS A 59 2.556 10.107 5.772 1.00 45.44 N ATOM 828 CA CYS A 59 1.979 10.765 4.572 1.00 63.11 C ATOM 829 C CYS A 59 0.471 10.972 4.802 1.00 2.01 C ATOM 830 O CYS A 59 -0.024 10.804 5.929 1.00 61.30 O ATOM 831 CB CYS A 59 2.217 9.930 3.281 1.00 54.44 C ATOM 832 SG CYS A 59 3.945 9.882 2.702 1.00 35.04 S ATOM 0 H CYS A 59 1.862 9.598 6.319 1.00 45.44 H new ATOM 0 HA CYS A 59 2.476 11.724 4.427 1.00 63.11 H new ATOM 0 HB2 CYS A 59 1.881 8.909 3.460 1.00 54.44 H new ATOM 0 HB3 CYS A 59 1.594 10.336 2.484 1.00 54.44 H new ATOM 0 HG CYS A 59 4.446 8.704 2.927 1.00 35.04 H new ATOM 837 N ASP A 60 -0.246 11.364 3.730 1.00 33.20 N ATOM 838 CA ASP A 60 -1.725 11.507 3.716 1.00 34.20 C ATOM 839 C ASP A 60 -2.341 10.374 2.866 1.00 12.33 C ATOM 840 O ASP A 60 -3.565 10.314 2.668 1.00 11.35 O ATOM 841 CB ASP A 60 -2.125 12.886 3.100 1.00 21.31 C ATOM 842 CG ASP A 60 -1.398 14.075 3.741 1.00 51.41 C ATOM 843 OD1 ASP A 60 -0.256 14.384 3.338 1.00 74.41 O ATOM 844 OD2 ASP A 60 -1.958 14.708 4.658 1.00 60.11 O ATOM 0 H ASP A 60 0.187 11.594 2.835 1.00 33.20 H new ATOM 0 HA ASP A 60 -2.097 11.449 4.739 1.00 34.20 H new ATOM 0 HB2 ASP A 60 -1.912 12.873 2.031 1.00 21.31 H new ATOM 0 HB3 ASP A 60 -3.200 13.026 3.209 1.00 21.31 H new ATOM 849 N ASP A 61 -1.471 9.464 2.404 1.00 74.24 N ATOM 850 CA ASP A 61 -1.757 8.529 1.313 1.00 75.41 C ATOM 851 C ASP A 61 -2.185 7.162 1.852 1.00 40.13 C ATOM 852 O ASP A 61 -1.753 6.740 2.933 1.00 41.51 O ATOM 853 CB ASP A 61 -0.491 8.353 0.424 1.00 31.53 C ATOM 854 CG ASP A 61 0.052 9.663 -0.185 1.00 13.22 C ATOM 855 OD1 ASP A 61 0.291 10.640 0.559 1.00 0.31 O ATOM 856 OD2 ASP A 61 0.261 9.726 -1.412 1.00 45.44 O ATOM 0 H ASP A 61 -0.532 9.358 2.787 1.00 74.24 H new ATOM 0 HA ASP A 61 -2.575 8.942 0.723 1.00 75.41 H new ATOM 0 HB2 ASP A 61 0.295 7.892 1.021 1.00 31.53 H new ATOM 0 HB3 ASP A 61 -0.724 7.661 -0.385 1.00 31.53 H new ATOM 861 N SER A 62 -3.020 6.474 1.071 1.00 11.03 N ATOM 862 CA SER A 62 -3.438 5.091 1.329 1.00 41.31 C ATOM 863 C SER A 62 -3.195 4.260 0.065 1.00 74.33 C ATOM 864 O SER A 62 -3.496 4.712 -1.040 1.00 64.31 O ATOM 865 CB SER A 62 -4.922 5.060 1.737 1.00 42.51 C ATOM 866 OG SER A 62 -5.143 5.865 2.879 1.00 71.20 O ATOM 0 H SER A 62 -3.433 6.868 0.226 1.00 11.03 H new ATOM 0 HA SER A 62 -2.858 4.668 2.149 1.00 41.31 H new ATOM 0 HB2 SER A 62 -5.539 5.414 0.911 1.00 42.51 H new ATOM 0 HB3 SER A 62 -5.226 4.034 1.945 1.00 42.51 H new ATOM 0 HG SER A 62 -5.613 6.684 2.616 1.00 71.20 H new ATOM 872 N TYR A 63 -2.597 3.081 0.227 1.00 73.45 N ATOM 873 CA TYR A 63 -2.322 2.138 -0.873 1.00 72.22 C ATOM 874 C TYR A 63 -2.896 0.786 -0.482 1.00 23.11 C ATOM 875 O TYR A 63 -2.987 0.487 0.697 1.00 65.32 O ATOM 876 CB TYR A 63 -0.792 1.994 -1.126 1.00 32.23 C ATOM 877 CG TYR A 63 -0.087 3.281 -1.584 1.00 41.34 C ATOM 878 CD1 TYR A 63 0.185 4.321 -0.691 1.00 55.23 C ATOM 879 CD2 TYR A 63 0.282 3.465 -2.916 1.00 30.35 C ATOM 880 CE1 TYR A 63 0.784 5.484 -1.110 1.00 3.21 C ATOM 881 CE2 TYR A 63 0.894 4.633 -3.332 1.00 4.50 C ATOM 882 CZ TYR A 63 1.133 5.640 -2.425 1.00 44.11 C ATOM 883 OH TYR A 63 1.716 6.810 -2.839 1.00 3.23 O ATOM 0 H TYR A 63 -2.283 2.742 1.136 1.00 73.45 H new ATOM 0 HA TYR A 63 -2.778 2.512 -1.790 1.00 72.22 H new ATOM 0 HB2 TYR A 63 -0.318 1.644 -0.209 1.00 32.23 H new ATOM 0 HB3 TYR A 63 -0.634 1.223 -1.880 1.00 32.23 H new ATOM 0 HD1 TYR A 63 -0.081 4.208 0.350 1.00 55.23 H new ATOM 0 HD2 TYR A 63 0.087 2.683 -3.634 1.00 30.35 H new ATOM 0 HE1 TYR A 63 0.980 6.276 -0.402 1.00 3.21 H new ATOM 0 HE2 TYR A 63 1.184 4.755 -4.365 1.00 4.50 H new ATOM 0 HH TYR A 63 1.052 7.359 -3.305 1.00 3.23 H new ATOM 893 N HIS A 64 -3.284 -0.022 -1.466 1.00 63.30 N ATOM 894 CA HIS A 64 -3.661 -1.420 -1.226 1.00 35.42 C ATOM 895 C HIS A 64 -2.397 -2.276 -1.351 1.00 63.23 C ATOM 896 O HIS A 64 -1.390 -1.831 -1.928 1.00 2.33 O ATOM 897 CB HIS A 64 -4.752 -1.899 -2.223 1.00 42.10 C ATOM 898 CG HIS A 64 -6.003 -1.052 -2.185 1.00 11.22 C ATOM 899 ND1 HIS A 64 -6.368 -0.241 -3.235 1.00 22.22 N ATOM 900 CD2 HIS A 64 -6.901 -0.916 -1.192 1.00 42.30 C ATOM 901 CE1 HIS A 64 -7.468 0.369 -2.838 1.00 60.40 C ATOM 902 NE2 HIS A 64 -7.835 -0.011 -1.610 1.00 72.15 N ATOM 0 H HIS A 64 -3.347 0.266 -2.443 1.00 63.30 H new ATOM 0 HA HIS A 64 -4.088 -1.516 -0.228 1.00 35.42 H new ATOM 0 HB2 HIS A 64 -4.343 -1.887 -3.233 1.00 42.10 H new ATOM 0 HB3 HIS A 64 -5.013 -2.933 -1.997 1.00 42.10 H new ATOM 0 HD1 HIS A 64 -5.890 -0.134 -4.130 1.00 22.22 H new ATOM 0 HD2 HIS A 64 -6.886 -1.428 -0.241 1.00 42.30 H new ATOM 0 HE1 HIS A 64 -8.008 1.090 -3.434 1.00 60.40 H new ATOM 910 N THR A 65 -2.453 -3.494 -0.812 1.00 54.15 N ATOM 911 CA THR A 65 -1.363 -4.475 -0.935 1.00 53.12 C ATOM 912 C THR A 65 -1.096 -4.787 -2.425 1.00 62.30 C ATOM 913 O THR A 65 0.045 -4.954 -2.851 1.00 32.13 O ATOM 914 CB THR A 65 -1.724 -5.781 -0.161 1.00 53.53 C ATOM 915 OG1 THR A 65 -2.987 -6.269 -0.622 1.00 63.42 O ATOM 916 CG2 THR A 65 -1.787 -5.556 1.362 1.00 51.23 C ATOM 0 H THR A 65 -3.253 -3.833 -0.277 1.00 54.15 H new ATOM 0 HA THR A 65 -0.457 -4.053 -0.499 1.00 53.12 H new ATOM 0 HB THR A 65 -0.937 -6.510 -0.354 1.00 53.53 H new ATOM 0 HG1 THR A 65 -3.216 -7.090 -0.139 1.00 63.42 H new ATOM 0 HG21 THR A 65 -2.041 -6.493 1.858 1.00 51.23 H new ATOM 0 HG22 THR A 65 -0.818 -5.208 1.719 1.00 51.23 H new ATOM 0 HG23 THR A 65 -2.547 -4.808 1.588 1.00 51.23 H new ATOM 924 N PHE A 66 -2.180 -4.779 -3.214 1.00 75.23 N ATOM 925 CA PHE A 66 -2.150 -5.066 -4.660 1.00 13.43 C ATOM 926 C PHE A 66 -2.311 -3.775 -5.507 1.00 21.41 C ATOM 927 O PHE A 66 -2.816 -3.824 -6.632 1.00 24.41 O ATOM 928 CB PHE A 66 -3.228 -6.144 -5.000 1.00 3.43 C ATOM 929 CG PHE A 66 -4.686 -5.770 -4.663 1.00 72.24 C ATOM 930 CD1 PHE A 66 -5.148 -5.794 -3.345 1.00 1.20 C ATOM 931 CD2 PHE A 66 -5.591 -5.410 -5.665 1.00 33.00 C ATOM 932 CE1 PHE A 66 -6.454 -5.468 -3.039 1.00 45.55 C ATOM 933 CE2 PHE A 66 -6.900 -5.083 -5.357 1.00 61.53 C ATOM 934 CZ PHE A 66 -7.331 -5.110 -4.048 1.00 61.30 C ATOM 0 H PHE A 66 -3.115 -4.571 -2.864 1.00 75.23 H new ATOM 0 HA PHE A 66 -1.172 -5.470 -4.921 1.00 13.43 H new ATOM 0 HB2 PHE A 66 -3.168 -6.367 -6.065 1.00 3.43 H new ATOM 0 HB3 PHE A 66 -2.977 -7.061 -4.468 1.00 3.43 H new ATOM 0 HD1 PHE A 66 -4.471 -6.073 -2.551 1.00 1.20 H new ATOM 0 HD2 PHE A 66 -5.264 -5.387 -6.694 1.00 33.00 H new ATOM 0 HE1 PHE A 66 -6.791 -5.492 -2.013 1.00 45.55 H new ATOM 0 HE2 PHE A 66 -7.586 -4.806 -6.144 1.00 61.53 H new ATOM 0 HZ PHE A 66 -8.352 -4.852 -3.810 1.00 61.30 H new ATOM 944 N CYS A 67 -1.828 -2.616 -4.983 1.00 32.41 N ATOM 945 CA CYS A 67 -1.727 -1.348 -5.759 1.00 73.04 C ATOM 946 C CYS A 67 -0.311 -1.174 -6.342 1.00 42.24 C ATOM 947 O CYS A 67 -0.058 -0.240 -7.109 1.00 1.11 O ATOM 948 CB CYS A 67 -2.064 -0.118 -4.876 1.00 52.52 C ATOM 949 SG CYS A 67 -3.838 0.108 -4.567 1.00 64.52 S ATOM 0 H CYS A 67 -1.501 -2.534 -4.021 1.00 32.41 H new ATOM 0 HA CYS A 67 -2.451 -1.411 -6.572 1.00 73.04 H new ATOM 0 HB2 CYS A 67 -1.549 -0.218 -3.920 1.00 52.52 H new ATOM 0 HB3 CYS A 67 -1.673 0.779 -5.356 1.00 52.52 H new ATOM 0 HG CYS A 67 -4.475 0.142 -5.700 1.00 64.52 H new ATOM 954 N LEU A 68 0.599 -2.089 -5.994 1.00 12.33 N ATOM 955 CA LEU A 68 2.036 -1.957 -6.301 1.00 55.32 C ATOM 956 C LEU A 68 2.468 -2.995 -7.348 1.00 72.52 C ATOM 957 O LEU A 68 1.761 -3.978 -7.582 1.00 33.54 O ATOM 958 CB LEU A 68 2.848 -2.119 -4.990 1.00 41.23 C ATOM 959 CG LEU A 68 2.613 -1.025 -3.893 1.00 2.12 C ATOM 960 CD1 LEU A 68 3.421 -1.349 -2.624 1.00 54.44 C ATOM 961 CD2 LEU A 68 2.952 0.392 -4.421 1.00 44.34 C ATOM 0 H LEU A 68 0.365 -2.945 -5.491 1.00 12.33 H new ATOM 0 HA LEU A 68 2.228 -0.971 -6.723 1.00 55.32 H new ATOM 0 HB2 LEU A 68 2.613 -3.092 -4.559 1.00 41.23 H new ATOM 0 HB3 LEU A 68 3.908 -2.129 -5.242 1.00 41.23 H new ATOM 0 HG LEU A 68 1.554 -1.032 -3.637 1.00 2.12 H new ATOM 0 HD11 LEU A 68 3.245 -0.578 -1.874 1.00 54.44 H new ATOM 0 HD12 LEU A 68 3.108 -2.316 -2.231 1.00 54.44 H new ATOM 0 HD13 LEU A 68 4.483 -1.382 -2.867 1.00 54.44 H new ATOM 0 HD21 LEU A 68 2.777 1.125 -3.634 1.00 44.34 H new ATOM 0 HD22 LEU A 68 3.999 0.427 -4.723 1.00 44.34 H new ATOM 0 HD23 LEU A 68 2.319 0.622 -5.278 1.00 44.34 H new ATOM 973 N LEU A 69 3.635 -2.747 -7.979 1.00 34.43 N ATOM 974 CA LEU A 69 4.259 -3.663 -8.958 1.00 51.55 C ATOM 975 C LEU A 69 5.754 -3.887 -8.580 1.00 41.14 C ATOM 976 O LEU A 69 6.538 -2.937 -8.661 1.00 72.32 O ATOM 977 CB LEU A 69 4.153 -3.103 -10.408 1.00 54.24 C ATOM 978 CG LEU A 69 2.713 -2.908 -10.977 1.00 5.51 C ATOM 979 CD1 LEU A 69 2.762 -2.396 -12.424 1.00 33.11 C ATOM 980 CD2 LEU A 69 1.882 -4.205 -10.882 1.00 54.22 C ATOM 0 H LEU A 69 4.176 -1.897 -7.822 1.00 34.43 H new ATOM 0 HA LEU A 69 3.725 -4.613 -8.928 1.00 51.55 H new ATOM 0 HB2 LEU A 69 4.665 -2.142 -10.440 1.00 54.24 H new ATOM 0 HB3 LEU A 69 4.694 -3.775 -11.074 1.00 54.24 H new ATOM 0 HG LEU A 69 2.218 -2.156 -10.363 1.00 5.51 H new ATOM 0 HD11 LEU A 69 1.747 -2.268 -12.799 1.00 33.11 H new ATOM 0 HD12 LEU A 69 3.283 -1.439 -12.454 1.00 33.11 H new ATOM 0 HD13 LEU A 69 3.291 -3.117 -13.047 1.00 33.11 H new ATOM 0 HD21 LEU A 69 0.886 -4.029 -11.288 1.00 54.22 H new ATOM 0 HD22 LEU A 69 2.372 -4.994 -11.452 1.00 54.22 H new ATOM 0 HD23 LEU A 69 1.800 -4.509 -9.838 1.00 54.22 H new ATOM 992 N PRO A 70 6.173 -5.115 -8.125 1.00 34.54 N ATOM 993 CA PRO A 70 5.267 -6.262 -7.836 1.00 51.21 C ATOM 994 C PRO A 70 4.474 -6.051 -6.507 1.00 2.31 C ATOM 995 O PRO A 70 4.991 -5.421 -5.569 1.00 32.32 O ATOM 996 CB PRO A 70 6.246 -7.465 -7.751 1.00 2.44 C ATOM 997 CG PRO A 70 7.536 -6.864 -7.269 1.00 44.03 C ATOM 998 CD PRO A 70 7.604 -5.482 -7.901 1.00 43.32 C ATOM 0 HA PRO A 70 4.492 -6.400 -8.590 1.00 51.21 H new ATOM 0 HB2 PRO A 70 5.881 -8.227 -7.062 1.00 2.44 H new ATOM 0 HB3 PRO A 70 6.370 -7.946 -8.721 1.00 2.44 H new ATOM 0 HG2 PRO A 70 7.556 -6.799 -6.181 1.00 44.03 H new ATOM 0 HG3 PRO A 70 8.388 -7.474 -7.568 1.00 44.03 H new ATOM 0 HD2 PRO A 70 8.101 -4.767 -7.245 1.00 43.32 H new ATOM 0 HD3 PRO A 70 8.163 -5.498 -8.837 1.00 43.32 H new ATOM 1006 N PRO A 71 3.207 -6.562 -6.417 1.00 5.55 N ATOM 1007 CA PRO A 71 2.313 -6.309 -5.256 1.00 61.30 C ATOM 1008 C PRO A 71 2.764 -7.050 -3.983 1.00 13.12 C ATOM 1009 O PRO A 71 3.414 -8.102 -4.049 1.00 2.00 O ATOM 1010 CB PRO A 71 0.942 -6.833 -5.757 1.00 31.13 C ATOM 1011 CG PRO A 71 1.295 -7.924 -6.726 1.00 43.23 C ATOM 1012 CD PRO A 71 2.542 -7.435 -7.434 1.00 61.52 C ATOM 0 HA PRO A 71 2.302 -5.260 -4.962 1.00 61.30 H new ATOM 0 HB2 PRO A 71 0.336 -7.212 -4.934 1.00 31.13 H new ATOM 0 HB3 PRO A 71 0.366 -6.043 -6.239 1.00 31.13 H new ATOM 0 HG2 PRO A 71 1.479 -8.866 -6.209 1.00 43.23 H new ATOM 0 HG3 PRO A 71 0.484 -8.101 -7.433 1.00 43.23 H new ATOM 0 HD2 PRO A 71 3.184 -8.264 -7.732 1.00 61.52 H new ATOM 0 HD3 PRO A 71 2.297 -6.880 -8.340 1.00 61.52 H new ATOM 1020 N LEU A 72 2.408 -6.477 -2.824 1.00 31.01 N ATOM 1021 CA LEU A 72 2.609 -7.105 -1.519 1.00 60.12 C ATOM 1022 C LEU A 72 1.574 -8.243 -1.354 1.00 22.21 C ATOM 1023 O LEU A 72 0.466 -8.026 -0.860 1.00 21.42 O ATOM 1024 CB LEU A 72 2.485 -6.044 -0.380 1.00 34.50 C ATOM 1025 CG LEU A 72 3.353 -4.752 -0.551 1.00 71.25 C ATOM 1026 CD1 LEU A 72 3.105 -3.750 0.595 1.00 51.55 C ATOM 1027 CD2 LEU A 72 4.857 -5.083 -0.683 1.00 40.34 C ATOM 0 H LEU A 72 1.969 -5.558 -2.770 1.00 31.01 H new ATOM 0 HA LEU A 72 3.612 -7.528 -1.455 1.00 60.12 H new ATOM 0 HB2 LEU A 72 1.439 -5.748 -0.298 1.00 34.50 H new ATOM 0 HB3 LEU A 72 2.756 -6.518 0.563 1.00 34.50 H new ATOM 0 HG LEU A 72 3.040 -4.279 -1.482 1.00 71.25 H new ATOM 0 HD11 LEU A 72 3.723 -2.865 0.445 1.00 51.55 H new ATOM 0 HD12 LEU A 72 2.054 -3.461 0.605 1.00 51.55 H new ATOM 0 HD13 LEU A 72 3.362 -4.215 1.547 1.00 51.55 H new ATOM 0 HD21 LEU A 72 5.424 -4.159 -0.800 1.00 40.34 H new ATOM 0 HD22 LEU A 72 5.195 -5.605 0.212 1.00 40.34 H new ATOM 0 HD23 LEU A 72 5.015 -5.718 -1.555 1.00 40.34 H new ATOM 1039 N THR A 73 1.938 -9.435 -1.840 1.00 12.53 N ATOM 1040 CA THR A 73 1.093 -10.645 -1.774 1.00 54.34 C ATOM 1041 C THR A 73 0.889 -11.099 -0.309 1.00 35.14 C ATOM 1042 O THR A 73 -0.085 -11.785 0.018 1.00 72.15 O ATOM 1043 CB THR A 73 1.731 -11.791 -2.629 1.00 53.52 C ATOM 1044 OG1 THR A 73 3.060 -12.062 -2.157 1.00 55.11 O ATOM 1045 CG2 THR A 73 1.791 -11.426 -4.128 1.00 43.42 C ATOM 0 H THR A 73 2.836 -9.594 -2.296 1.00 12.53 H new ATOM 0 HA THR A 73 0.112 -10.406 -2.186 1.00 54.34 H new ATOM 0 HB THR A 73 1.101 -12.674 -2.520 1.00 53.52 H new ATOM 0 HG1 THR A 73 3.457 -12.781 -2.692 1.00 55.11 H new ATOM 0 HG21 THR A 73 2.240 -12.248 -4.685 1.00 43.42 H new ATOM 0 HG22 THR A 73 0.782 -11.245 -4.499 1.00 43.42 H new ATOM 0 HG23 THR A 73 2.393 -10.527 -4.260 1.00 43.42 H new ATOM 1053 N SER A 74 1.839 -10.703 0.554 1.00 72.22 N ATOM 1054 CA SER A 74 1.709 -10.787 2.012 1.00 71.43 C ATOM 1055 C SER A 74 1.445 -9.381 2.563 1.00 21.43 C ATOM 1056 O SER A 74 2.123 -8.419 2.179 1.00 63.01 O ATOM 1057 CB SER A 74 2.990 -11.365 2.638 1.00 0.14 C ATOM 1058 OG SER A 74 3.266 -12.660 2.134 1.00 45.43 O ATOM 0 H SER A 74 2.730 -10.310 0.251 1.00 72.22 H new ATOM 0 HA SER A 74 0.881 -11.449 2.264 1.00 71.43 H new ATOM 0 HB2 SER A 74 3.831 -10.704 2.429 1.00 0.14 H new ATOM 0 HB3 SER A 74 2.881 -11.409 3.722 1.00 0.14 H new ATOM 0 HG SER A 74 4.086 -13.004 2.547 1.00 45.43 H new ATOM 1064 N ILE A 75 0.443 -9.273 3.442 1.00 20.13 N ATOM 1065 CA ILE A 75 0.125 -8.026 4.155 1.00 71.23 C ATOM 1066 C ILE A 75 1.211 -7.757 5.232 1.00 4.44 C ATOM 1067 O ILE A 75 1.500 -8.659 6.029 1.00 32.24 O ATOM 1068 CB ILE A 75 -1.305 -8.093 4.827 1.00 31.22 C ATOM 1069 CG1 ILE A 75 -2.383 -8.482 3.766 1.00 10.04 C ATOM 1070 CG2 ILE A 75 -1.659 -6.752 5.541 1.00 31.31 C ATOM 1071 CD1 ILE A 75 -3.788 -8.659 4.319 1.00 74.34 C ATOM 0 H ILE A 75 -0.174 -10.049 3.681 1.00 20.13 H new ATOM 0 HA ILE A 75 0.112 -7.210 3.433 1.00 71.23 H new ATOM 0 HB ILE A 75 -1.290 -8.867 5.594 1.00 31.22 H new ATOM 0 HG12 ILE A 75 -2.406 -7.713 2.994 1.00 10.04 H new ATOM 0 HG13 ILE A 75 -2.078 -9.410 3.283 1.00 10.04 H new ATOM 0 HG21 ILE A 75 -2.648 -6.830 5.993 1.00 31.31 H new ATOM 0 HG22 ILE A 75 -0.921 -6.547 6.316 1.00 31.31 H new ATOM 0 HG23 ILE A 75 -1.656 -5.940 4.813 1.00 31.31 H new ATOM 0 HD11 ILE A 75 -4.466 -8.928 3.509 1.00 74.34 H new ATOM 0 HD12 ILE A 75 -3.787 -9.450 5.069 1.00 74.34 H new ATOM 0 HD13 ILE A 75 -4.120 -7.726 4.775 1.00 74.34 H new ATOM 1083 N PRO A 76 1.843 -6.537 5.250 1.00 40.14 N ATOM 1084 CA PRO A 76 2.865 -6.160 6.277 1.00 3.25 C ATOM 1085 C PRO A 76 2.289 -6.035 7.719 1.00 24.42 C ATOM 1086 O PRO A 76 1.156 -6.452 8.000 1.00 13.42 O ATOM 1087 CB PRO A 76 3.399 -4.797 5.743 1.00 2.30 C ATOM 1088 CG PRO A 76 2.278 -4.248 4.927 1.00 71.41 C ATOM 1089 CD PRO A 76 1.655 -5.445 4.250 1.00 2.41 C ATOM 0 HA PRO A 76 3.635 -6.923 6.389 1.00 3.25 H new ATOM 0 HB2 PRO A 76 3.660 -4.125 6.561 1.00 2.30 H new ATOM 0 HB3 PRO A 76 4.298 -4.932 5.142 1.00 2.30 H new ATOM 0 HG2 PRO A 76 1.553 -3.729 5.554 1.00 71.41 H new ATOM 0 HG3 PRO A 76 2.641 -3.527 4.195 1.00 71.41 H new ATOM 0 HD2 PRO A 76 0.601 -5.279 4.028 1.00 2.41 H new ATOM 0 HD3 PRO A 76 2.147 -5.675 3.305 1.00 2.41 H new ATOM 1097 N LYS A 77 3.084 -5.425 8.617 1.00 2.04 N ATOM 1098 CA LYS A 77 2.795 -5.377 10.063 1.00 1.02 C ATOM 1099 C LYS A 77 1.797 -4.244 10.386 1.00 63.22 C ATOM 1100 O LYS A 77 2.200 -3.152 10.824 1.00 25.53 O ATOM 1101 CB LYS A 77 4.128 -5.203 10.851 1.00 63.12 C ATOM 1102 CG LYS A 77 5.124 -6.378 10.689 1.00 71.34 C ATOM 1103 CD LYS A 77 6.522 -6.080 11.284 1.00 1.34 C ATOM 1104 CE LYS A 77 7.264 -4.964 10.527 1.00 52.21 C ATOM 1105 NZ LYS A 77 8.643 -4.761 11.029 1.00 40.43 N ATOM 0 H LYS A 77 3.949 -4.949 8.359 1.00 2.04 H new ATOM 0 HA LYS A 77 2.328 -6.314 10.369 1.00 1.02 H new ATOM 0 HB2 LYS A 77 4.613 -4.284 10.523 1.00 63.12 H new ATOM 0 HB3 LYS A 77 3.897 -5.081 11.909 1.00 63.12 H new ATOM 0 HG2 LYS A 77 4.712 -7.264 11.172 1.00 71.34 H new ATOM 0 HG3 LYS A 77 5.230 -6.613 9.630 1.00 71.34 H new ATOM 0 HD2 LYS A 77 6.414 -5.794 12.330 1.00 1.34 H new ATOM 0 HD3 LYS A 77 7.123 -6.989 11.263 1.00 1.34 H new ATOM 0 HE2 LYS A 77 7.299 -5.210 9.466 1.00 52.21 H new ATOM 0 HE3 LYS A 77 6.706 -4.032 10.620 1.00 52.21 H new ATOM 0 HZ1 LYS A 77 9.101 -4.000 10.488 1.00 40.43 H new ATOM 0 HZ2 LYS A 77 8.611 -4.500 12.035 1.00 40.43 H new ATOM 0 HZ3 LYS A 77 9.186 -5.641 10.917 1.00 40.43 H new ATOM 1119 N GLY A 78 0.496 -4.510 10.145 1.00 33.21 N ATOM 1120 CA GLY A 78 -0.571 -3.530 10.380 1.00 1.50 C ATOM 1121 C GLY A 78 -0.478 -2.347 9.420 1.00 51.13 C ATOM 1122 O GLY A 78 -0.746 -2.499 8.220 1.00 34.41 O ATOM 0 H GLY A 78 0.163 -5.404 9.785 1.00 33.21 H new ATOM 0 HA2 GLY A 78 -1.541 -4.015 10.266 1.00 1.50 H new ATOM 0 HA3 GLY A 78 -0.513 -3.170 11.407 1.00 1.50 H new ATOM 1126 N GLU A 79 -0.074 -1.177 9.946 1.00 62.21 N ATOM 1127 CA GLU A 79 0.162 0.032 9.141 1.00 22.41 C ATOM 1128 C GLU A 79 1.505 -0.101 8.406 1.00 2.03 C ATOM 1129 O GLU A 79 2.400 -0.840 8.844 1.00 50.21 O ATOM 1130 CB GLU A 79 0.150 1.312 10.027 1.00 73.24 C ATOM 1131 CG GLU A 79 -1.226 1.686 10.645 1.00 72.15 C ATOM 1132 CD GLU A 79 -1.806 0.631 11.609 1.00 62.32 C ATOM 1133 OE1 GLU A 79 -1.250 0.456 12.719 1.00 0.01 O ATOM 1134 OE2 GLU A 79 -2.790 -0.059 11.254 1.00 64.42 O ATOM 0 H GLU A 79 0.098 -1.044 10.943 1.00 62.21 H new ATOM 0 HA GLU A 79 -0.643 0.130 8.413 1.00 22.41 H new ATOM 0 HB2 GLU A 79 0.868 1.179 10.836 1.00 73.24 H new ATOM 0 HB3 GLU A 79 0.499 2.152 9.426 1.00 73.24 H new ATOM 0 HG2 GLU A 79 -1.125 2.630 11.180 1.00 72.15 H new ATOM 0 HG3 GLU A 79 -1.939 1.852 9.837 1.00 72.15 H new ATOM 1141 N TRP A 80 1.641 0.639 7.306 1.00 11.13 N ATOM 1142 CA TRP A 80 2.769 0.501 6.373 1.00 32.32 C ATOM 1143 C TRP A 80 3.077 1.853 5.718 1.00 71.23 C ATOM 1144 O TRP A 80 2.171 2.512 5.208 1.00 4.12 O ATOM 1145 CB TRP A 80 2.389 -0.579 5.321 1.00 61.11 C ATOM 1146 CG TRP A 80 3.244 -0.640 4.071 1.00 63.53 C ATOM 1147 CD1 TRP A 80 4.420 -1.312 3.883 1.00 41.55 C ATOM 1148 CD2 TRP A 80 2.942 -0.003 2.827 1.00 0.12 C ATOM 1149 NE1 TRP A 80 4.856 -1.133 2.592 1.00 73.31 N ATOM 1150 CE2 TRP A 80 3.964 -0.328 1.927 1.00 33.32 C ATOM 1151 CE3 TRP A 80 1.897 0.818 2.398 1.00 52.10 C ATOM 1152 CZ2 TRP A 80 3.965 0.137 0.622 1.00 2.13 C ATOM 1153 CZ3 TRP A 80 1.898 1.273 1.109 1.00 3.22 C ATOM 1154 CH2 TRP A 80 2.926 0.933 0.230 1.00 12.04 C ATOM 0 H TRP A 80 0.970 1.357 7.032 1.00 11.13 H new ATOM 0 HA TRP A 80 3.673 0.188 6.896 1.00 32.32 H new ATOM 0 HB2 TRP A 80 2.425 -1.554 5.806 1.00 61.11 H new ATOM 0 HB3 TRP A 80 1.355 -0.411 5.019 1.00 61.11 H new ATOM 0 HD1 TRP A 80 4.929 -1.895 4.636 1.00 41.55 H new ATOM 0 HE1 TRP A 80 5.705 -1.533 2.192 1.00 73.31 H new ATOM 0 HE3 TRP A 80 1.100 1.089 3.074 1.00 52.10 H new ATOM 0 HZ2 TRP A 80 4.760 -0.121 -0.062 1.00 2.13 H new ATOM 0 HZ3 TRP A 80 1.092 1.905 0.767 1.00 3.22 H new ATOM 0 HH2 TRP A 80 2.900 1.307 -0.783 1.00 12.04 H new ATOM 1165 N LEU A 81 4.364 2.239 5.711 1.00 34.14 N ATOM 1166 CA LEU A 81 4.835 3.468 5.056 1.00 55.43 C ATOM 1167 C LEU A 81 4.889 3.268 3.538 1.00 32.45 C ATOM 1168 O LEU A 81 5.411 2.255 3.062 1.00 52.15 O ATOM 1169 CB LEU A 81 6.243 3.863 5.584 1.00 14.04 C ATOM 1170 CG LEU A 81 6.313 4.288 7.080 1.00 14.23 C ATOM 1171 CD1 LEU A 81 7.753 4.630 7.493 1.00 34.30 C ATOM 1172 CD2 LEU A 81 5.367 5.468 7.364 1.00 42.21 C ATOM 0 H LEU A 81 5.108 1.705 6.161 1.00 34.14 H new ATOM 0 HA LEU A 81 4.136 4.271 5.288 1.00 55.43 H new ATOM 0 HB2 LEU A 81 6.916 3.019 5.434 1.00 14.04 H new ATOM 0 HB3 LEU A 81 6.621 4.684 4.975 1.00 14.04 H new ATOM 0 HG LEU A 81 5.985 3.440 7.681 1.00 14.23 H new ATOM 0 HD11 LEU A 81 7.771 4.923 8.543 1.00 34.30 H new ATOM 0 HD12 LEU A 81 8.390 3.757 7.349 1.00 34.30 H new ATOM 0 HD13 LEU A 81 8.122 5.453 6.880 1.00 34.30 H new ATOM 0 HD21 LEU A 81 5.436 5.744 8.416 1.00 42.21 H new ATOM 0 HD22 LEU A 81 5.652 6.319 6.746 1.00 42.21 H new ATOM 0 HD23 LEU A 81 4.343 5.177 7.132 1.00 42.21 H new ATOM 1184 N CYS A 82 4.353 4.258 2.795 1.00 5.52 N ATOM 1185 CA CYS A 82 4.416 4.303 1.326 1.00 31.50 C ATOM 1186 C CYS A 82 5.886 4.221 0.840 1.00 5.43 C ATOM 1187 O CYS A 82 6.789 4.681 1.558 1.00 44.41 O ATOM 1188 CB CYS A 82 3.745 5.605 0.811 1.00 72.33 C ATOM 1189 SG CYS A 82 4.503 7.144 1.425 1.00 12.04 S ATOM 0 H CYS A 82 3.862 5.053 3.204 1.00 5.52 H new ATOM 0 HA CYS A 82 3.878 3.444 0.924 1.00 31.50 H new ATOM 0 HB2 CYS A 82 3.778 5.609 -0.278 1.00 72.33 H new ATOM 0 HB3 CYS A 82 2.693 5.594 1.098 1.00 72.33 H new ATOM 0 HG CYS A 82 3.570 7.995 1.732 1.00 12.04 H new ATOM 1194 N PRO A 83 6.157 3.659 -0.391 1.00 23.22 N ATOM 1195 CA PRO A 83 7.547 3.476 -0.908 1.00 34.31 C ATOM 1196 C PRO A 83 8.314 4.811 -1.004 1.00 0.41 C ATOM 1197 O PRO A 83 9.528 4.848 -0.854 1.00 73.11 O ATOM 1198 CB PRO A 83 7.333 2.825 -2.306 1.00 50.44 C ATOM 1199 CG PRO A 83 5.950 2.236 -2.246 1.00 65.20 C ATOM 1200 CD PRO A 83 5.154 3.188 -1.385 1.00 61.53 C ATOM 0 HA PRO A 83 8.161 2.863 -0.247 1.00 34.31 H new ATOM 0 HB2 PRO A 83 7.414 3.564 -3.103 1.00 50.44 H new ATOM 0 HB3 PRO A 83 8.082 2.058 -2.504 1.00 50.44 H new ATOM 0 HG2 PRO A 83 5.516 2.148 -3.242 1.00 65.20 H new ATOM 0 HG3 PRO A 83 5.966 1.235 -1.816 1.00 65.20 H new ATOM 0 HD2 PRO A 83 4.745 4.013 -1.968 1.00 61.53 H new ATOM 0 HD3 PRO A 83 4.312 2.690 -0.904 1.00 61.53 H new ATOM 1208 N ARG A 84 7.540 5.890 -1.184 1.00 12.44 N ATOM 1209 CA ARG A 84 8.033 7.275 -1.293 1.00 75.45 C ATOM 1210 C ARG A 84 8.732 7.727 0.014 1.00 11.02 C ATOM 1211 O ARG A 84 9.763 8.413 -0.035 1.00 40.01 O ATOM 1212 CB ARG A 84 6.836 8.203 -1.641 1.00 75.15 C ATOM 1213 CG ARG A 84 6.008 7.706 -2.853 1.00 42.12 C ATOM 1214 CD ARG A 84 4.756 8.548 -3.143 1.00 35.40 C ATOM 1215 NE ARG A 84 3.913 7.886 -4.154 1.00 1.50 N ATOM 1216 CZ ARG A 84 3.418 8.437 -5.273 1.00 31.04 C ATOM 1217 NH1 ARG A 84 3.660 9.707 -5.586 1.00 5.04 N ATOM 1218 NH2 ARG A 84 2.659 7.707 -6.066 1.00 31.11 N ATOM 0 H ARG A 84 6.525 5.824 -1.260 1.00 12.44 H new ATOM 0 HA ARG A 84 8.780 7.333 -2.085 1.00 75.45 H new ATOM 0 HB2 ARG A 84 6.183 8.284 -0.772 1.00 75.15 H new ATOM 0 HB3 ARG A 84 7.211 9.205 -1.852 1.00 75.15 H new ATOM 0 HG2 ARG A 84 6.644 7.703 -3.738 1.00 42.12 H new ATOM 0 HG3 ARG A 84 5.706 6.674 -2.675 1.00 42.12 H new ATOM 0 HD2 ARG A 84 4.187 8.693 -2.225 1.00 35.40 H new ATOM 0 HD3 ARG A 84 5.049 9.537 -3.496 1.00 35.40 H new ATOM 0 HE ARG A 84 3.682 6.907 -3.986 1.00 1.50 H new ATOM 0 HH11 ARG A 84 4.233 10.284 -4.970 1.00 5.04 H new ATOM 0 HH12 ARG A 84 3.273 10.104 -6.442 1.00 5.04 H new ATOM 0 HH21 ARG A 84 2.455 6.737 -5.826 1.00 31.11 H new ATOM 0 HH22 ARG A 84 2.276 8.112 -6.920 1.00 31.11 H new ATOM 1232 N CYS A 85 8.166 7.302 1.176 1.00 54.44 N ATOM 1233 CA CYS A 85 8.768 7.538 2.504 1.00 4.25 C ATOM 1234 C CYS A 85 10.063 6.732 2.669 1.00 70.53 C ATOM 1235 O CYS A 85 10.999 7.197 3.309 1.00 32.01 O ATOM 1236 CB CYS A 85 7.786 7.153 3.627 1.00 70.45 C ATOM 1237 SG CYS A 85 6.243 8.109 3.598 1.00 62.40 S ATOM 0 H CYS A 85 7.285 6.790 1.212 1.00 54.44 H new ATOM 0 HA CYS A 85 8.996 8.601 2.575 1.00 4.25 H new ATOM 0 HB2 CYS A 85 7.549 6.092 3.544 1.00 70.45 H new ATOM 0 HB3 CYS A 85 8.275 7.296 4.591 1.00 70.45 H new ATOM 0 HG CYS A 85 5.233 7.299 3.478 1.00 62.40 H new ATOM 1242 N VAL A 86 10.089 5.517 2.079 1.00 42.45 N ATOM 1243 CA VAL A 86 11.219 4.573 2.209 1.00 61.31 C ATOM 1244 C VAL A 86 12.428 5.027 1.344 1.00 51.11 C ATOM 1245 O VAL A 86 13.585 4.839 1.743 1.00 52.11 O ATOM 1246 CB VAL A 86 10.767 3.111 1.818 1.00 75.54 C ATOM 1247 CG1 VAL A 86 11.904 2.076 2.005 1.00 54.13 C ATOM 1248 CG2 VAL A 86 9.501 2.697 2.618 1.00 51.14 C ATOM 0 H VAL A 86 9.327 5.164 1.500 1.00 42.45 H new ATOM 0 HA VAL A 86 11.538 4.567 3.251 1.00 61.31 H new ATOM 0 HB VAL A 86 10.520 3.122 0.756 1.00 75.54 H new ATOM 0 HG11 VAL A 86 11.545 1.086 1.723 1.00 54.13 H new ATOM 0 HG12 VAL A 86 12.751 2.348 1.375 1.00 54.13 H new ATOM 0 HG13 VAL A 86 12.218 2.065 3.049 1.00 54.13 H new ATOM 0 HG21 VAL A 86 9.206 1.687 2.334 1.00 51.14 H new ATOM 0 HG22 VAL A 86 9.720 2.725 3.685 1.00 51.14 H new ATOM 0 HG23 VAL A 86 8.688 3.389 2.396 1.00 51.14 H new ATOM 1258 N VAL A 87 12.143 5.635 0.165 1.00 15.52 N ATOM 1259 CA VAL A 87 13.178 6.213 -0.736 1.00 2.03 C ATOM 1260 C VAL A 87 13.927 7.358 -0.020 1.00 32.12 C ATOM 1261 O VAL A 87 15.142 7.525 -0.176 1.00 62.22 O ATOM 1262 CB VAL A 87 12.544 6.740 -2.088 1.00 60.42 C ATOM 1263 CG1 VAL A 87 13.590 7.428 -3.008 1.00 12.23 C ATOM 1264 CG2 VAL A 87 11.845 5.595 -2.855 1.00 52.13 C ATOM 0 H VAL A 87 11.192 5.739 -0.189 1.00 15.52 H new ATOM 0 HA VAL A 87 13.883 5.420 -0.984 1.00 2.03 H new ATOM 0 HB VAL A 87 11.805 7.491 -1.809 1.00 60.42 H new ATOM 0 HG11 VAL A 87 13.102 7.770 -3.921 1.00 12.23 H new ATOM 0 HG12 VAL A 87 14.027 8.281 -2.488 1.00 12.23 H new ATOM 0 HG13 VAL A 87 14.376 6.716 -3.262 1.00 12.23 H new ATOM 0 HG21 VAL A 87 11.418 5.984 -3.779 1.00 52.13 H new ATOM 0 HG22 VAL A 87 12.572 4.817 -3.090 1.00 52.13 H new ATOM 0 HG23 VAL A 87 11.051 5.175 -2.237 1.00 52.13 H new