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 56 CYS SG : rot -92:sc= -5.83! USER MOD Set 1.2: A 59 CYS SG : rot 139:sc= -12.1! USER MOD Set 1.3: A 82 CYS SG : rot -67:sc= -6.17! USER MOD Set 1.4: A 85 CYS SG : rot 85:sc= -8.55! USER MOD Set 2.1: A 41 CYS SG : rot -113:sc= 2.29 USER MOD Set 2.2: A 44 CYS SG : rot 113:sc= -2.04! USER MOD Set 2.3: A 64 HIS : no HE2:sc= 0.288 K(o=-7.1,f=-24!) USER MOD Set 2.4: A 67 CYS SG : rot -172:sc= -7.67! USER MOD Set 3.1: A 42 HIS : no HD1:sc= 0.905 K(o=2.1,f=-0.83) USER MOD Set 3.2: A 63 TYR OH : rot 32:sc= 1.23 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 43:sc= 0.0591 USER MOD Single : A 45 ASN :FLIP amide:sc= 0 F(o=-0.54,f=0) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -144:sc= -0.0469 (180deg=-0.393) USER MOD Single : A 62 SER OG : rot -150:sc= -0.677 USER MOD Single : A 65 THR OG1 : rot 160:sc= 0 USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 SER OG : rot 37:sc= 0.1 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 510 N LYS A 38 -10.271 12.760 3.138 1.00 25.23 N ATOM 511 CA LYS A 38 -10.655 11.433 2.663 1.00 51.11 C ATOM 512 C LYS A 38 -9.440 10.829 1.943 1.00 24.41 C ATOM 513 O LYS A 38 -9.089 11.276 0.842 1.00 43.52 O ATOM 514 CB LYS A 38 -11.886 11.551 1.715 1.00 52.23 C ATOM 515 CG LYS A 38 -12.432 10.204 1.190 1.00 61.44 C ATOM 516 CD LYS A 38 -12.881 9.253 2.329 1.00 42.03 C ATOM 517 CE LYS A 38 -13.366 7.894 1.811 1.00 51.12 C ATOM 518 NZ LYS A 38 -13.726 6.972 2.925 1.00 55.22 N ATOM 0 HA LYS A 38 -10.945 10.784 3.489 1.00 51.11 H new ATOM 0 HB2 LYS A 38 -12.686 12.070 2.244 1.00 52.23 H new ATOM 0 HB3 LYS A 38 -11.612 12.173 0.863 1.00 52.23 H new ATOM 0 HG2 LYS A 38 -13.276 10.393 0.527 1.00 61.44 H new ATOM 0 HG3 LYS A 38 -11.663 9.713 0.595 1.00 61.44 H new ATOM 0 HD2 LYS A 38 -12.049 9.099 3.017 1.00 42.03 H new ATOM 0 HD3 LYS A 38 -13.681 9.727 2.898 1.00 42.03 H new ATOM 0 HE2 LYS A 38 -14.232 8.039 1.166 1.00 51.12 H new ATOM 0 HE3 LYS A 38 -12.586 7.439 1.200 1.00 51.12 H new ATOM 0 HZ1 LYS A 38 -14.049 6.064 2.534 1.00 55.22 H new ATOM 0 HZ2 LYS A 38 -12.893 6.813 3.527 1.00 55.22 H new ATOM 0 HZ3 LYS A 38 -14.488 7.395 3.493 1.00 55.22 H new ATOM 532 N TYR A 39 -8.770 9.883 2.624 1.00 33.10 N ATOM 533 CA TYR A 39 -7.517 9.253 2.166 1.00 22.54 C ATOM 534 C TYR A 39 -7.612 8.684 0.736 1.00 74.34 C ATOM 535 O TYR A 39 -6.998 9.236 -0.192 1.00 0.03 O ATOM 536 CB TYR A 39 -7.082 8.134 3.157 1.00 21.31 C ATOM 537 CG TYR A 39 -6.407 8.628 4.441 1.00 11.14 C ATOM 538 CD1 TYR A 39 -5.065 9.009 4.434 1.00 1.42 C ATOM 539 CD2 TYR A 39 -7.097 8.691 5.655 1.00 20.32 C ATOM 540 CE1 TYR A 39 -4.442 9.443 5.585 1.00 61.21 C ATOM 541 CE2 TYR A 39 -6.473 9.122 6.811 1.00 65.55 C ATOM 542 CZ TYR A 39 -5.146 9.496 6.770 1.00 14.12 C ATOM 543 OH TYR A 39 -4.517 9.927 7.921 1.00 40.23 O ATOM 0 H TYR A 39 -9.089 9.528 3.525 1.00 33.10 H new ATOM 0 HA TYR A 39 -6.764 10.041 2.143 1.00 22.54 H new ATOM 0 HB2 TYR A 39 -7.961 7.549 3.429 1.00 21.31 H new ATOM 0 HB3 TYR A 39 -6.398 7.460 2.642 1.00 21.31 H new ATOM 0 HD1 TYR A 39 -4.505 8.963 3.512 1.00 1.42 H new ATOM 0 HD2 TYR A 39 -8.136 8.398 5.691 1.00 20.32 H new ATOM 0 HE1 TYR A 39 -3.404 9.741 5.559 1.00 61.21 H new ATOM 0 HE2 TYR A 39 -7.021 9.166 7.740 1.00 65.55 H new ATOM 0 HH TYR A 39 -3.961 10.708 7.717 1.00 40.23 H new ATOM 553 N ILE A 40 -8.363 7.562 0.603 1.00 20.22 N ATOM 554 CA ILE A 40 -8.531 6.803 -0.668 1.00 44.30 C ATOM 555 C ILE A 40 -7.190 6.159 -1.143 1.00 45.51 C ATOM 556 O ILE A 40 -6.106 6.687 -0.879 1.00 60.31 O ATOM 557 CB ILE A 40 -9.186 7.728 -1.789 1.00 13.45 C ATOM 558 CG1 ILE A 40 -10.691 8.009 -1.459 1.00 43.34 C ATOM 559 CG2 ILE A 40 -9.019 7.175 -3.220 1.00 32.54 C ATOM 560 CD1 ILE A 40 -11.585 6.776 -1.439 1.00 61.14 C ATOM 0 H ILE A 40 -8.876 7.152 1.383 1.00 20.22 H new ATOM 0 HA ILE A 40 -9.216 5.976 -0.480 1.00 44.30 H new ATOM 0 HB ILE A 40 -8.638 8.670 -1.772 1.00 13.45 H new ATOM 0 HG12 ILE A 40 -10.749 8.498 -0.486 1.00 43.34 H new ATOM 0 HG13 ILE A 40 -11.084 8.712 -2.193 1.00 43.34 H new ATOM 0 HG21 ILE A 40 -9.489 7.856 -3.930 1.00 32.54 H new ATOM 0 HG22 ILE A 40 -7.958 7.083 -3.453 1.00 32.54 H new ATOM 0 HG23 ILE A 40 -9.492 6.195 -3.289 1.00 32.54 H new ATOM 0 HD11 ILE A 40 -12.607 7.071 -1.202 1.00 61.14 H new ATOM 0 HD12 ILE A 40 -11.564 6.295 -2.417 1.00 61.14 H new ATOM 0 HD13 ILE A 40 -11.225 6.078 -0.684 1.00 61.14 H new ATOM 572 N CYS A 41 -7.267 4.996 -1.836 1.00 20.04 N ATOM 573 CA CYS A 41 -6.096 4.387 -2.475 1.00 50.31 C ATOM 574 C CYS A 41 -5.605 5.315 -3.598 1.00 12.51 C ATOM 575 O CYS A 41 -6.316 5.546 -4.582 1.00 2.55 O ATOM 576 CB CYS A 41 -6.440 2.991 -3.014 1.00 32.03 C ATOM 577 SG CYS A 41 -5.039 2.101 -3.780 1.00 33.13 S ATOM 0 H CYS A 41 -8.131 4.469 -1.961 1.00 20.04 H new ATOM 0 HA CYS A 41 -5.298 4.262 -1.743 1.00 50.31 H new ATOM 0 HB2 CYS A 41 -6.833 2.387 -2.196 1.00 32.03 H new ATOM 0 HB3 CYS A 41 -7.238 3.087 -3.750 1.00 32.03 H new ATOM 0 HG CYS A 41 -5.256 1.965 -5.054 1.00 33.13 H new ATOM 582 N HIS A 42 -4.391 5.858 -3.421 1.00 43.44 N ATOM 583 CA HIS A 42 -3.811 6.893 -4.301 1.00 70.53 C ATOM 584 C HIS A 42 -3.434 6.348 -5.707 1.00 23.22 C ATOM 585 O HIS A 42 -3.036 7.117 -6.586 1.00 22.52 O ATOM 586 CB HIS A 42 -2.604 7.548 -3.571 1.00 33.21 C ATOM 587 CG HIS A 42 -1.903 8.648 -4.319 1.00 62.32 C ATOM 588 ND1 HIS A 42 -0.665 8.480 -4.895 1.00 53.45 N ATOM 589 CD2 HIS A 42 -2.275 9.916 -4.598 1.00 62.42 C ATOM 590 CE1 HIS A 42 -0.306 9.595 -5.484 1.00 60.10 C ATOM 591 NE2 HIS A 42 -1.263 10.485 -5.323 1.00 21.55 N ATOM 0 H HIS A 42 -3.774 5.590 -2.654 1.00 43.44 H new ATOM 0 HA HIS A 42 -4.567 7.654 -4.495 1.00 70.53 H new ATOM 0 HB2 HIS A 42 -2.953 7.948 -2.619 1.00 33.21 H new ATOM 0 HB3 HIS A 42 -1.876 6.769 -3.342 1.00 33.21 H new ATOM 0 HD2 HIS A 42 -3.199 10.392 -4.304 1.00 62.42 H new ATOM 0 HE1 HIS A 42 0.621 9.757 -6.014 1.00 60.10 H new ATOM 0 HE2 HIS A 42 -1.252 11.441 -5.680 1.00 21.55 H new ATOM 600 N ILE A 43 -3.603 5.036 -5.926 1.00 32.10 N ATOM 601 CA ILE A 43 -3.394 4.407 -7.247 1.00 1.34 C ATOM 602 C ILE A 43 -4.750 4.002 -7.873 1.00 32.13 C ATOM 603 O ILE A 43 -4.974 4.200 -9.073 1.00 13.51 O ATOM 604 CB ILE A 43 -2.437 3.159 -7.133 1.00 12.21 C ATOM 605 CG1 ILE A 43 -1.034 3.626 -6.656 1.00 55.24 C ATOM 606 CG2 ILE A 43 -2.338 2.393 -8.475 1.00 23.15 C ATOM 607 CD1 ILE A 43 -0.007 2.524 -6.474 1.00 23.44 C ATOM 0 H ILE A 43 -3.887 4.380 -5.199 1.00 32.10 H new ATOM 0 HA ILE A 43 -2.916 5.137 -7.900 1.00 1.34 H new ATOM 0 HB ILE A 43 -2.854 2.467 -6.401 1.00 12.21 H new ATOM 0 HG12 ILE A 43 -0.645 4.346 -7.376 1.00 55.24 H new ATOM 0 HG13 ILE A 43 -1.148 4.153 -5.709 1.00 55.24 H new ATOM 0 HG21 ILE A 43 -1.670 1.540 -8.358 1.00 23.15 H new ATOM 0 HG22 ILE A 43 -3.328 2.042 -8.767 1.00 23.15 H new ATOM 0 HG23 ILE A 43 -1.946 3.057 -9.245 1.00 23.15 H new ATOM 0 HD11 ILE A 43 0.936 2.957 -6.140 1.00 23.44 H new ATOM 0 HD12 ILE A 43 -0.364 1.813 -5.729 1.00 23.44 H new ATOM 0 HD13 ILE A 43 0.146 2.009 -7.422 1.00 23.44 H new ATOM 619 N CYS A 44 -5.685 3.500 -7.041 1.00 4.05 N ATOM 620 CA CYS A 44 -6.969 2.950 -7.521 1.00 41.24 C ATOM 621 C CYS A 44 -8.006 4.056 -7.761 1.00 31.34 C ATOM 622 O CYS A 44 -8.763 3.984 -8.731 1.00 3.42 O ATOM 623 CB CYS A 44 -7.489 1.921 -6.503 1.00 40.44 C ATOM 624 SG CYS A 44 -6.344 0.538 -6.233 1.00 3.01 S ATOM 0 H CYS A 44 -5.573 3.464 -6.028 1.00 4.05 H new ATOM 0 HA CYS A 44 -6.802 2.460 -8.480 1.00 41.24 H new ATOM 0 HB2 CYS A 44 -7.674 2.422 -5.553 1.00 40.44 H new ATOM 0 HB3 CYS A 44 -8.446 1.530 -6.849 1.00 40.44 H new ATOM 0 HG CYS A 44 -5.873 0.595 -5.023 1.00 3.01 H new ATOM 629 N ASN A 45 -8.044 5.028 -6.825 1.00 70.44 N ATOM 630 CA ASN A 45 -8.980 6.175 -6.808 1.00 20.21 C ATOM 631 C ASN A 45 -10.389 5.773 -6.327 1.00 62.11 C ATOM 632 O ASN A 45 -11.047 6.540 -5.630 1.00 74.10 O ATOM 633 CB ASN A 45 -9.045 6.943 -8.171 1.00 50.42 C ATOM 634 CG ASN A 45 -9.827 8.260 -8.113 1.00 54.32 C ATOM 635 OD1 ASN A 45 -9.636 9.019 -7.049 1.00 25.31 O flip ATOM 636 ND2 ASN A 45 -10.556 8.617 -9.040 1.00 32.22 N flip ATOM 0 H ASN A 45 -7.402 5.037 -6.032 1.00 70.44 H new ATOM 0 HA ASN A 45 -8.567 6.872 -6.079 1.00 20.21 H new ATOM 0 HB2 ASN A 45 -8.029 7.151 -8.507 1.00 50.42 H new ATOM 0 HB3 ASN A 45 -9.502 6.295 -8.919 1.00 50.42 H new ATOM 0 HD21 ASN A 45 -10.685 8.010 -9.850 1.00 32.22 H new ATOM 0 HD22 ASN A 45 -11.030 9.519 -8.998 1.00 32.22 H new ATOM 643 N ARG A 46 -10.843 4.569 -6.693 1.00 34.12 N ATOM 644 CA ARG A 46 -12.170 4.062 -6.321 1.00 55.31 C ATOM 645 C ARG A 46 -12.171 3.524 -4.875 1.00 24.05 C ATOM 646 O ARG A 46 -13.087 3.809 -4.092 1.00 75.22 O ATOM 647 CB ARG A 46 -12.604 2.957 -7.326 1.00 4.45 C ATOM 648 CG ARG A 46 -12.589 3.387 -8.811 1.00 63.34 C ATOM 649 CD ARG A 46 -13.418 4.652 -9.086 1.00 33.42 C ATOM 650 NE ARG A 46 -14.828 4.489 -8.708 1.00 32.51 N ATOM 651 CZ ARG A 46 -15.817 5.347 -9.005 1.00 43.23 C ATOM 652 NH1 ARG A 46 -15.581 6.472 -9.685 1.00 34.32 N ATOM 653 NH2 ARG A 46 -17.050 5.077 -8.596 1.00 43.34 N ATOM 0 H ARG A 46 -10.299 3.916 -7.257 1.00 34.12 H new ATOM 0 HA ARG A 46 -12.887 4.882 -6.364 1.00 55.31 H new ATOM 0 HB2 ARG A 46 -11.945 2.097 -7.205 1.00 4.45 H new ATOM 0 HB3 ARG A 46 -13.610 2.627 -7.068 1.00 4.45 H new ATOM 0 HG2 ARG A 46 -11.559 3.562 -9.121 1.00 63.34 H new ATOM 0 HG3 ARG A 46 -12.972 2.570 -9.423 1.00 63.34 H new ATOM 0 HD2 ARG A 46 -12.991 5.490 -8.535 1.00 33.42 H new ATOM 0 HD3 ARG A 46 -13.355 4.902 -10.145 1.00 33.42 H new ATOM 0 HE ARG A 46 -15.076 3.655 -8.176 1.00 32.51 H new ATOM 0 HH11 ARG A 46 -14.633 6.694 -9.990 1.00 34.32 H new ATOM 0 HH12 ARG A 46 -16.348 7.109 -9.899 1.00 34.32 H new ATOM 0 HH21 ARG A 46 -17.236 4.227 -8.064 1.00 43.34 H new ATOM 0 HH22 ARG A 46 -17.812 5.719 -8.814 1.00 43.34 H new ATOM 667 N GLY A 47 -11.128 2.737 -4.533 1.00 74.03 N ATOM 668 CA GLY A 47 -10.955 2.198 -3.176 1.00 63.15 C ATOM 669 C GLY A 47 -11.426 0.754 -3.083 1.00 34.21 C ATOM 670 O GLY A 47 -10.598 -0.163 -3.007 1.00 13.51 O ATOM 0 H GLY A 47 -10.393 2.463 -5.185 1.00 74.03 H new ATOM 0 HA2 GLY A 47 -9.905 2.258 -2.891 1.00 63.15 H new ATOM 0 HA3 GLY A 47 -11.513 2.810 -2.467 1.00 63.15 H new ATOM 674 N ASP A 48 -12.754 0.565 -3.100 1.00 22.32 N ATOM 675 CA ASP A 48 -13.410 -0.758 -3.185 1.00 3.40 C ATOM 676 C ASP A 48 -13.056 -1.673 -1.976 1.00 12.44 C ATOM 677 O ASP A 48 -13.814 -1.737 -1.005 1.00 22.14 O ATOM 678 CB ASP A 48 -13.100 -1.422 -4.564 1.00 64.33 C ATOM 679 CG ASP A 48 -13.870 -2.732 -4.781 1.00 35.12 C ATOM 680 OD1 ASP A 48 -15.106 -2.676 -5.018 1.00 3.32 O ATOM 681 OD2 ASP A 48 -13.266 -3.824 -4.690 1.00 24.34 O ATOM 0 H ASP A 48 -13.418 1.338 -3.054 1.00 22.32 H new ATOM 0 HA ASP A 48 -14.488 -0.611 -3.124 1.00 3.40 H new ATOM 0 HB2 ASP A 48 -13.349 -0.723 -5.363 1.00 64.33 H new ATOM 0 HB3 ASP A 48 -12.030 -1.619 -4.635 1.00 64.33 H new ATOM 686 N VAL A 49 -11.883 -2.354 -2.036 1.00 30.54 N ATOM 687 CA VAL A 49 -11.383 -3.205 -0.933 1.00 41.30 C ATOM 688 C VAL A 49 -10.632 -2.330 0.096 1.00 3.12 C ATOM 689 O VAL A 49 -9.428 -2.091 -0.038 1.00 32.44 O ATOM 690 CB VAL A 49 -10.435 -4.358 -1.447 1.00 30.12 C ATOM 691 CG1 VAL A 49 -9.972 -5.284 -0.292 1.00 41.52 C ATOM 692 CG2 VAL A 49 -11.105 -5.188 -2.555 1.00 63.41 C ATOM 0 H VAL A 49 -11.263 -2.327 -2.846 1.00 30.54 H new ATOM 0 HA VAL A 49 -12.246 -3.679 -0.466 1.00 41.30 H new ATOM 0 HB VAL A 49 -9.553 -3.872 -1.865 1.00 30.12 H new ATOM 0 HG11 VAL A 49 -9.322 -6.063 -0.689 1.00 41.52 H new ATOM 0 HG12 VAL A 49 -9.426 -4.698 0.448 1.00 41.52 H new ATOM 0 HG13 VAL A 49 -10.842 -5.742 0.178 1.00 41.52 H new ATOM 0 HG21 VAL A 49 -10.424 -5.972 -2.885 1.00 63.41 H new ATOM 0 HG22 VAL A 49 -12.019 -5.640 -2.169 1.00 63.41 H new ATOM 0 HG23 VAL A 49 -11.348 -4.541 -3.398 1.00 63.41 H new ATOM 702 N GLU A 50 -11.369 -1.823 1.100 1.00 42.04 N ATOM 703 CA GLU A 50 -10.804 -1.039 2.220 1.00 64.22 C ATOM 704 C GLU A 50 -9.980 -1.937 3.173 1.00 71.25 C ATOM 705 O GLU A 50 -9.062 -1.466 3.855 1.00 0.41 O ATOM 706 CB GLU A 50 -11.959 -0.354 2.985 1.00 23.21 C ATOM 707 CG GLU A 50 -11.523 0.575 4.138 1.00 44.22 C ATOM 708 CD GLU A 50 -12.705 1.232 4.870 1.00 64.20 C ATOM 709 OE1 GLU A 50 -13.300 0.577 5.756 1.00 14.14 O ATOM 710 OE2 GLU A 50 -13.046 2.398 4.551 1.00 31.34 O ATOM 0 H GLU A 50 -12.380 -1.945 1.160 1.00 42.04 H new ATOM 0 HA GLU A 50 -10.128 -0.283 1.819 1.00 64.22 H new ATOM 0 HB2 GLU A 50 -12.550 0.226 2.276 1.00 23.21 H new ATOM 0 HB3 GLU A 50 -12.614 -1.126 3.389 1.00 23.21 H new ATOM 0 HG2 GLU A 50 -10.934 0.002 4.854 1.00 44.22 H new ATOM 0 HG3 GLU A 50 -10.872 1.354 3.741 1.00 44.22 H new ATOM 717 N GLU A 51 -10.337 -3.229 3.202 1.00 73.43 N ATOM 718 CA GLU A 51 -9.704 -4.250 4.059 1.00 45.33 C ATOM 719 C GLU A 51 -8.179 -4.385 3.805 1.00 3.11 C ATOM 720 O GLU A 51 -7.411 -4.619 4.741 1.00 1.24 O ATOM 721 CB GLU A 51 -10.434 -5.601 3.841 1.00 13.13 C ATOM 722 CG GLU A 51 -11.943 -5.558 4.193 1.00 62.00 C ATOM 723 CD GLU A 51 -12.676 -6.877 3.897 1.00 63.20 C ATOM 724 OE1 GLU A 51 -12.504 -7.852 4.664 1.00 74.03 O ATOM 725 OE2 GLU A 51 -13.421 -6.952 2.895 1.00 21.11 O ATOM 0 H GLU A 51 -11.087 -3.604 2.621 1.00 73.43 H new ATOM 0 HA GLU A 51 -9.802 -3.937 5.099 1.00 45.33 H new ATOM 0 HB2 GLU A 51 -10.321 -5.901 2.799 1.00 13.13 H new ATOM 0 HB3 GLU A 51 -9.950 -6.367 4.447 1.00 13.13 H new ATOM 0 HG2 GLU A 51 -12.055 -5.318 5.250 1.00 62.00 H new ATOM 0 HG3 GLU A 51 -12.417 -4.753 3.631 1.00 62.00 H new ATOM 732 N SER A 52 -7.742 -4.211 2.546 1.00 4.13 N ATOM 733 CA SER A 52 -6.305 -4.283 2.182 1.00 44.51 C ATOM 734 C SER A 52 -5.702 -2.880 1.971 1.00 10.55 C ATOM 735 O SER A 52 -4.593 -2.758 1.441 1.00 65.51 O ATOM 736 CB SER A 52 -6.138 -5.159 0.923 1.00 73.12 C ATOM 737 OG SER A 52 -6.641 -6.466 1.139 1.00 51.33 O ATOM 0 H SER A 52 -8.360 -4.019 1.758 1.00 4.13 H new ATOM 0 HA SER A 52 -5.758 -4.739 3.007 1.00 44.51 H new ATOM 0 HB2 SER A 52 -6.661 -4.699 0.084 1.00 73.12 H new ATOM 0 HB3 SER A 52 -5.084 -5.212 0.651 1.00 73.12 H new ATOM 0 HG SER A 52 -6.525 -7.000 0.325 1.00 51.33 H new ATOM 743 N MET A 53 -6.421 -1.829 2.419 1.00 24.15 N ATOM 744 CA MET A 53 -5.960 -0.435 2.296 1.00 40.10 C ATOM 745 C MET A 53 -5.055 -0.105 3.500 1.00 2.43 C ATOM 746 O MET A 53 -5.540 0.067 4.621 1.00 51.51 O ATOM 747 CB MET A 53 -7.169 0.546 2.201 1.00 51.13 C ATOM 748 CG MET A 53 -6.798 2.031 2.019 1.00 55.45 C ATOM 749 SD MET A 53 -8.242 3.123 1.993 1.00 23.12 S ATOM 750 CE MET A 53 -9.133 2.545 0.540 1.00 34.45 C ATOM 0 H MET A 53 -7.330 -1.924 2.872 1.00 24.15 H new ATOM 0 HA MET A 53 -5.387 -0.317 1.377 1.00 40.10 H new ATOM 0 HB2 MET A 53 -7.799 0.241 1.366 1.00 51.13 H new ATOM 0 HB3 MET A 53 -7.769 0.446 3.106 1.00 51.13 H new ATOM 0 HG2 MET A 53 -6.134 2.336 2.828 1.00 55.45 H new ATOM 0 HG3 MET A 53 -6.243 2.150 1.089 1.00 55.45 H new ATOM 0 HE1 MET A 53 -9.598 3.393 0.037 1.00 34.45 H new ATOM 0 HE2 MET A 53 -8.438 2.055 -0.142 1.00 34.45 H new ATOM 0 HE3 MET A 53 -9.903 1.836 0.844 1.00 34.45 H new ATOM 760 N LEU A 54 -3.741 -0.074 3.247 1.00 5.13 N ATOM 761 CA LEU A 54 -2.703 0.193 4.254 1.00 21.23 C ATOM 762 C LEU A 54 -2.533 1.712 4.432 1.00 41.44 C ATOM 763 O LEU A 54 -2.747 2.476 3.485 1.00 34.53 O ATOM 764 CB LEU A 54 -1.368 -0.456 3.799 1.00 54.32 C ATOM 765 CG LEU A 54 -1.403 -1.987 3.540 1.00 43.24 C ATOM 766 CD1 LEU A 54 -0.062 -2.454 2.960 1.00 45.43 C ATOM 767 CD2 LEU A 54 -1.757 -2.765 4.820 1.00 62.33 C ATOM 0 H LEU A 54 -3.360 -0.237 2.315 1.00 5.13 H new ATOM 0 HA LEU A 54 -2.997 -0.237 5.211 1.00 21.23 H new ATOM 0 HB2 LEU A 54 -1.041 0.039 2.885 1.00 54.32 H new ATOM 0 HB3 LEU A 54 -0.613 -0.254 4.558 1.00 54.32 H new ATOM 0 HG LEU A 54 -2.187 -2.194 2.811 1.00 43.24 H new ATOM 0 HD11 LEU A 54 -0.097 -3.529 2.782 1.00 45.43 H new ATOM 0 HD12 LEU A 54 0.128 -1.937 2.020 1.00 45.43 H new ATOM 0 HD13 LEU A 54 0.738 -2.229 3.666 1.00 45.43 H new ATOM 0 HD21 LEU A 54 -1.773 -3.833 4.604 1.00 62.33 H new ATOM 0 HD22 LEU A 54 -1.011 -2.561 5.588 1.00 62.33 H new ATOM 0 HD23 LEU A 54 -2.739 -2.452 5.176 1.00 62.33 H new ATOM 779 N LEU A 55 -2.135 2.142 5.638 1.00 41.31 N ATOM 780 CA LEU A 55 -2.023 3.571 6.000 1.00 53.04 C ATOM 781 C LEU A 55 -0.529 3.912 6.241 1.00 22.13 C ATOM 782 O LEU A 55 0.100 3.314 7.118 1.00 71.43 O ATOM 783 CB LEU A 55 -2.900 3.839 7.276 1.00 5.12 C ATOM 784 CG LEU A 55 -3.327 5.326 7.582 1.00 41.04 C ATOM 785 CD1 LEU A 55 -2.161 6.225 8.057 1.00 11.43 C ATOM 786 CD2 LEU A 55 -4.039 5.931 6.359 1.00 53.21 C ATOM 0 H LEU A 55 -1.880 1.509 6.396 1.00 41.31 H new ATOM 0 HA LEU A 55 -2.389 4.211 5.197 1.00 53.04 H new ATOM 0 HB2 LEU A 55 -3.808 3.242 7.189 1.00 5.12 H new ATOM 0 HB3 LEU A 55 -2.354 3.464 8.141 1.00 5.12 H new ATOM 0 HG LEU A 55 -4.020 5.287 8.423 1.00 41.04 H new ATOM 0 HD11 LEU A 55 -2.532 7.232 8.247 1.00 11.43 H new ATOM 0 HD12 LEU A 55 -1.736 5.816 8.973 1.00 11.43 H new ATOM 0 HD13 LEU A 55 -1.392 6.262 7.285 1.00 11.43 H new ATOM 0 HD21 LEU A 55 -4.331 6.958 6.579 1.00 53.21 H new ATOM 0 HD22 LEU A 55 -3.364 5.921 5.503 1.00 53.21 H new ATOM 0 HD23 LEU A 55 -4.927 5.343 6.128 1.00 53.21 H new ATOM 798 N CYS A 56 0.039 4.848 5.448 1.00 72.52 N ATOM 799 CA CYS A 56 1.423 5.322 5.615 1.00 64.54 C ATOM 800 C CYS A 56 1.464 6.337 6.773 1.00 15.50 C ATOM 801 O CYS A 56 1.200 7.538 6.581 1.00 0.14 O ATOM 802 CB CYS A 56 1.921 5.955 4.297 1.00 21.55 C ATOM 803 SG CYS A 56 3.706 6.279 4.196 1.00 61.11 S ATOM 0 H CYS A 56 -0.454 5.294 4.674 1.00 72.52 H new ATOM 0 HA CYS A 56 2.083 4.488 5.855 1.00 64.54 H new ATOM 0 HB2 CYS A 56 1.644 5.297 3.473 1.00 21.55 H new ATOM 0 HB3 CYS A 56 1.392 6.896 4.146 1.00 21.55 H new ATOM 0 HG CYS A 56 3.951 7.490 4.600 1.00 61.11 H new ATOM 808 N ASP A 57 1.715 5.824 7.988 1.00 50.24 N ATOM 809 CA ASP A 57 1.712 6.621 9.223 1.00 63.33 C ATOM 810 C ASP A 57 2.978 7.478 9.305 1.00 44.01 C ATOM 811 O ASP A 57 4.049 7.000 9.690 1.00 1.33 O ATOM 812 CB ASP A 57 1.606 5.692 10.441 1.00 13.21 C ATOM 813 CG ASP A 57 1.608 6.418 11.796 1.00 73.43 C ATOM 814 OD1 ASP A 57 0.538 6.887 12.243 1.00 0.33 O ATOM 815 OD2 ASP A 57 2.690 6.541 12.419 1.00 43.11 O ATOM 0 H ASP A 57 1.927 4.838 8.141 1.00 50.24 H new ATOM 0 HA ASP A 57 0.850 7.288 9.216 1.00 63.33 H new ATOM 0 HB2 ASP A 57 0.690 5.107 10.358 1.00 13.21 H new ATOM 0 HB3 ASP A 57 2.438 4.988 10.419 1.00 13.21 H new ATOM 820 N GLY A 58 2.843 8.724 8.875 1.00 71.25 N ATOM 821 CA GLY A 58 3.902 9.705 9.008 1.00 41.42 C ATOM 822 C GLY A 58 3.741 10.803 7.991 1.00 1.44 C ATOM 823 O GLY A 58 3.796 11.994 8.321 1.00 3.21 O ATOM 0 H GLY A 58 1.999 9.079 8.426 1.00 71.25 H new ATOM 0 HA2 GLY A 58 3.889 10.128 10.012 1.00 41.42 H new ATOM 0 HA3 GLY A 58 4.870 9.222 8.879 1.00 41.42 H new ATOM 827 N CYS A 59 3.513 10.394 6.734 1.00 3.21 N ATOM 828 CA CYS A 59 3.464 11.310 5.582 1.00 32.25 C ATOM 829 C CYS A 59 2.036 11.421 4.993 1.00 65.45 C ATOM 830 O CYS A 59 1.809 12.212 4.072 1.00 2.30 O ATOM 831 CB CYS A 59 4.439 10.757 4.549 1.00 3.53 C ATOM 832 SG CYS A 59 4.240 8.970 4.341 1.00 52.10 S ATOM 0 H CYS A 59 3.357 9.417 6.486 1.00 3.21 H new ATOM 0 HA CYS A 59 3.739 12.320 5.887 1.00 32.25 H new ATOM 0 HB2 CYS A 59 4.280 11.256 3.593 1.00 3.53 H new ATOM 0 HB3 CYS A 59 5.461 10.977 4.857 1.00 3.53 H new ATOM 0 HG CYS A 59 4.328 8.667 3.080 1.00 52.10 H new ATOM 837 N ASP A 60 1.105 10.585 5.526 1.00 55.05 N ATOM 838 CA ASP A 60 -0.333 10.628 5.189 1.00 14.11 C ATOM 839 C ASP A 60 -0.570 10.107 3.754 1.00 61.02 C ATOM 840 O ASP A 60 -0.618 10.883 2.798 1.00 23.51 O ATOM 841 CB ASP A 60 -0.918 12.075 5.415 1.00 60.25 C ATOM 842 CG ASP A 60 -2.449 12.194 5.291 1.00 45.35 C ATOM 843 OD1 ASP A 60 -2.985 12.204 4.160 1.00 74.41 O ATOM 844 OD2 ASP A 60 -3.143 12.310 6.338 1.00 15.12 O ATOM 0 H ASP A 60 1.339 9.860 6.205 1.00 55.05 H new ATOM 0 HA ASP A 60 -0.875 9.963 5.862 1.00 14.11 H new ATOM 0 HB2 ASP A 60 -0.623 12.417 6.407 1.00 60.25 H new ATOM 0 HB3 ASP A 60 -0.458 12.751 4.694 1.00 60.25 H new ATOM 849 N ASP A 61 -0.609 8.766 3.607 1.00 22.24 N ATOM 850 CA ASP A 61 -0.921 8.104 2.321 1.00 71.21 C ATOM 851 C ASP A 61 -1.804 6.861 2.586 1.00 41.43 C ATOM 852 O ASP A 61 -1.911 6.376 3.720 1.00 54.35 O ATOM 853 CB ASP A 61 0.364 7.627 1.563 1.00 25.10 C ATOM 854 CG ASP A 61 1.472 8.675 1.374 1.00 74.34 C ATOM 855 OD1 ASP A 61 1.270 9.633 0.590 1.00 33.44 O ATOM 856 OD2 ASP A 61 2.555 8.562 2.033 1.00 61.32 O ATOM 0 H ASP A 61 -0.427 8.115 4.370 1.00 22.24 H new ATOM 0 HA ASP A 61 -1.434 8.839 1.701 1.00 71.21 H new ATOM 0 HB2 ASP A 61 0.784 6.778 2.103 1.00 25.10 H new ATOM 0 HB3 ASP A 61 0.066 7.263 0.580 1.00 25.10 H new ATOM 861 N SER A 62 -2.423 6.339 1.505 1.00 31.23 N ATOM 862 CA SER A 62 -3.173 5.072 1.536 1.00 24.41 C ATOM 863 C SER A 62 -3.003 4.331 0.207 1.00 23.33 C ATOM 864 O SER A 62 -3.230 4.897 -0.862 1.00 4.21 O ATOM 865 CB SER A 62 -4.669 5.307 1.841 1.00 22.42 C ATOM 866 OG SER A 62 -4.845 5.846 3.139 1.00 20.13 O ATOM 0 H SER A 62 -2.415 6.787 0.588 1.00 31.23 H new ATOM 0 HA SER A 62 -2.768 4.458 2.340 1.00 24.41 H new ATOM 0 HB2 SER A 62 -5.092 5.986 1.101 1.00 22.42 H new ATOM 0 HB3 SER A 62 -5.213 4.366 1.758 1.00 22.42 H new ATOM 0 HG SER A 62 -5.710 5.558 3.498 1.00 20.13 H new ATOM 872 N TYR A 63 -2.564 3.066 0.293 1.00 11.32 N ATOM 873 CA TYR A 63 -2.361 2.183 -0.875 1.00 74.34 C ATOM 874 C TYR A 63 -2.788 0.760 -0.517 1.00 33.53 C ATOM 875 O TYR A 63 -2.612 0.336 0.624 1.00 12.11 O ATOM 876 CB TYR A 63 -0.866 2.157 -1.313 1.00 74.33 C ATOM 877 CG TYR A 63 -0.303 3.511 -1.762 1.00 73.04 C ATOM 878 CD1 TYR A 63 -0.534 3.989 -3.041 1.00 34.31 C ATOM 879 CD2 TYR A 63 0.438 4.316 -0.890 1.00 2.23 C ATOM 880 CE1 TYR A 63 -0.042 5.210 -3.444 1.00 12.20 C ATOM 881 CE2 TYR A 63 0.923 5.540 -1.292 1.00 31.13 C ATOM 882 CZ TYR A 63 0.679 5.984 -2.566 1.00 5.11 C ATOM 883 OH TYR A 63 1.148 7.219 -2.967 1.00 60.34 O ATOM 0 H TYR A 63 -2.337 2.619 1.181 1.00 11.32 H new ATOM 0 HA TYR A 63 -2.962 2.571 -1.698 1.00 74.34 H new ATOM 0 HB2 TYR A 63 -0.265 1.787 -0.482 1.00 74.33 H new ATOM 0 HB3 TYR A 63 -0.754 1.444 -2.130 1.00 74.33 H new ATOM 0 HD1 TYR A 63 -1.110 3.394 -3.734 1.00 34.31 H new ATOM 0 HD2 TYR A 63 0.633 3.971 0.115 1.00 2.23 H new ATOM 0 HE1 TYR A 63 -0.222 5.560 -4.450 1.00 12.20 H new ATOM 0 HE2 TYR A 63 1.494 6.148 -0.606 1.00 31.13 H new ATOM 0 HH TYR A 63 0.523 7.613 -3.610 1.00 60.34 H new ATOM 893 N HIS A 64 -3.331 0.013 -1.495 1.00 51.24 N ATOM 894 CA HIS A 64 -3.551 -1.430 -1.309 1.00 30.12 C ATOM 895 C HIS A 64 -2.219 -2.166 -1.479 1.00 5.20 C ATOM 896 O HIS A 64 -1.267 -1.633 -2.085 1.00 24.32 O ATOM 897 CB HIS A 64 -4.566 -2.014 -2.324 1.00 24.11 C ATOM 898 CG HIS A 64 -5.902 -1.333 -2.358 1.00 24.43 C ATOM 899 ND1 HIS A 64 -6.462 -0.915 -3.530 1.00 13.34 N ATOM 900 CD2 HIS A 64 -6.752 -1.075 -1.355 1.00 32.41 C ATOM 901 CE1 HIS A 64 -7.636 -0.417 -3.218 1.00 4.23 C ATOM 902 NE2 HIS A 64 -7.864 -0.495 -1.909 1.00 61.32 N ATOM 0 H HIS A 64 -3.620 0.376 -2.403 1.00 51.24 H new ATOM 0 HA HIS A 64 -3.960 -1.568 -0.308 1.00 30.12 H new ATOM 0 HB2 HIS A 64 -4.127 -1.966 -3.320 1.00 24.11 H new ATOM 0 HB3 HIS A 64 -4.720 -3.068 -2.094 1.00 24.11 H new ATOM 0 HD1 HIS A 64 -6.051 -0.977 -4.461 1.00 13.34 H new ATOM 0 HD2 HIS A 64 -6.592 -1.284 -0.308 1.00 32.41 H new ATOM 0 HE1 HIS A 64 -8.329 0.003 -3.933 1.00 4.23 H new ATOM 910 N THR A 65 -2.176 -3.391 -0.968 1.00 24.25 N ATOM 911 CA THR A 65 -1.052 -4.300 -1.194 1.00 42.55 C ATOM 912 C THR A 65 -0.923 -4.620 -2.695 1.00 52.33 C ATOM 913 O THR A 65 0.167 -4.568 -3.274 1.00 10.42 O ATOM 914 CB THR A 65 -1.250 -5.599 -0.365 1.00 35.02 C ATOM 915 OG1 THR A 65 -2.551 -6.163 -0.622 1.00 24.41 O ATOM 916 CG2 THR A 65 -1.091 -5.315 1.131 1.00 10.42 C ATOM 0 H THR A 65 -2.916 -3.784 -0.386 1.00 24.25 H new ATOM 0 HA THR A 65 -0.129 -3.820 -0.868 1.00 42.55 H new ATOM 0 HB THR A 65 -0.486 -6.316 -0.667 1.00 35.02 H new ATOM 0 HG1 THR A 65 -2.553 -7.110 -0.368 1.00 24.41 H new ATOM 0 HG21 THR A 65 -1.233 -6.238 1.694 1.00 10.42 H new ATOM 0 HG22 THR A 65 -0.092 -4.924 1.323 1.00 10.42 H new ATOM 0 HG23 THR A 65 -1.834 -4.581 1.443 1.00 10.42 H new ATOM 924 N PHE A 66 -2.083 -4.866 -3.326 1.00 33.54 N ATOM 925 CA PHE A 66 -2.191 -5.161 -4.770 1.00 22.51 C ATOM 926 C PHE A 66 -2.389 -3.851 -5.590 1.00 73.13 C ATOM 927 O PHE A 66 -3.276 -3.755 -6.442 1.00 32.43 O ATOM 928 CB PHE A 66 -3.316 -6.227 -5.031 1.00 55.11 C ATOM 929 CG PHE A 66 -4.728 -5.862 -4.526 1.00 61.34 C ATOM 930 CD1 PHE A 66 -5.054 -5.957 -3.170 1.00 22.22 C ATOM 931 CD2 PHE A 66 -5.729 -5.450 -5.411 1.00 52.31 C ATOM 932 CE1 PHE A 66 -6.325 -5.643 -2.722 1.00 74.14 C ATOM 933 CE2 PHE A 66 -6.996 -5.134 -4.962 1.00 71.13 C ATOM 934 CZ PHE A 66 -7.292 -5.236 -3.618 1.00 44.01 C ATOM 0 H PHE A 66 -2.983 -4.866 -2.846 1.00 33.54 H new ATOM 0 HA PHE A 66 -1.256 -5.601 -5.116 1.00 22.51 H new ATOM 0 HB2 PHE A 66 -3.372 -6.411 -6.104 1.00 55.11 H new ATOM 0 HB3 PHE A 66 -3.016 -7.164 -4.563 1.00 55.11 H new ATOM 0 HD1 PHE A 66 -4.304 -6.280 -2.463 1.00 22.22 H new ATOM 0 HD2 PHE A 66 -5.507 -5.378 -6.465 1.00 52.31 H new ATOM 0 HE1 PHE A 66 -6.560 -5.717 -1.670 1.00 74.14 H new ATOM 0 HE2 PHE A 66 -7.753 -4.808 -5.660 1.00 71.13 H new ATOM 0 HZ PHE A 66 -8.285 -4.996 -3.266 1.00 44.01 H new ATOM 944 N CYS A 67 -1.511 -2.867 -5.338 1.00 23.31 N ATOM 945 CA CYS A 67 -1.453 -1.577 -6.073 1.00 40.13 C ATOM 946 C CYS A 67 0.012 -1.272 -6.409 1.00 34.45 C ATOM 947 O CYS A 67 0.370 -1.024 -7.568 1.00 54.12 O ATOM 948 CB CYS A 67 -2.038 -0.404 -5.226 1.00 22.32 C ATOM 949 SG CYS A 67 -3.826 -0.458 -5.005 1.00 34.44 S ATOM 0 H CYS A 67 -0.805 -2.939 -4.605 1.00 23.31 H new ATOM 0 HA CYS A 67 -2.052 -1.668 -6.979 1.00 40.13 H new ATOM 0 HB2 CYS A 67 -1.563 -0.410 -4.245 1.00 22.32 H new ATOM 0 HB3 CYS A 67 -1.772 0.539 -5.703 1.00 22.32 H new ATOM 0 HG CYS A 67 -4.228 0.645 -4.446 1.00 34.44 H new ATOM 954 N LEU A 68 0.830 -1.274 -5.357 1.00 20.40 N ATOM 955 CA LEU A 68 2.266 -1.024 -5.438 1.00 5.13 C ATOM 956 C LEU A 68 2.986 -2.218 -6.100 1.00 63.11 C ATOM 957 O LEU A 68 3.104 -3.279 -5.490 1.00 30.44 O ATOM 958 CB LEU A 68 2.811 -0.773 -4.013 1.00 23.54 C ATOM 959 CG LEU A 68 2.224 0.468 -3.267 1.00 43.34 C ATOM 960 CD1 LEU A 68 2.679 0.482 -1.802 1.00 51.03 C ATOM 961 CD2 LEU A 68 2.618 1.778 -3.978 1.00 25.11 C ATOM 0 H LEU A 68 0.505 -1.453 -4.407 1.00 20.40 H new ATOM 0 HA LEU A 68 2.451 -0.144 -6.054 1.00 5.13 H new ATOM 0 HB2 LEU A 68 2.618 -1.660 -3.410 1.00 23.54 H new ATOM 0 HB3 LEU A 68 3.893 -0.658 -4.074 1.00 23.54 H new ATOM 0 HG LEU A 68 1.137 0.392 -3.286 1.00 43.34 H new ATOM 0 HD11 LEU A 68 2.260 1.354 -1.299 1.00 51.03 H new ATOM 0 HD12 LEU A 68 2.334 -0.425 -1.305 1.00 51.03 H new ATOM 0 HD13 LEU A 68 3.767 0.527 -1.759 1.00 51.03 H new ATOM 0 HD21 LEU A 68 2.197 2.626 -3.438 1.00 25.11 H new ATOM 0 HD22 LEU A 68 3.704 1.867 -4.002 1.00 25.11 H new ATOM 0 HD23 LEU A 68 2.232 1.769 -4.997 1.00 25.11 H new ATOM 973 N LEU A 69 3.414 -2.040 -7.367 1.00 5.32 N ATOM 974 CA LEU A 69 4.125 -3.078 -8.126 1.00 54.01 C ATOM 975 C LEU A 69 5.598 -3.197 -7.652 1.00 42.11 C ATOM 976 O LEU A 69 6.236 -2.160 -7.391 1.00 0.33 O ATOM 977 CB LEU A 69 3.984 -2.838 -9.662 1.00 20.33 C ATOM 978 CG LEU A 69 4.397 -1.432 -10.241 1.00 61.41 C ATOM 979 CD1 LEU A 69 5.914 -1.313 -10.514 1.00 70.01 C ATOM 980 CD2 LEU A 69 3.593 -1.114 -11.512 1.00 44.40 C ATOM 0 H LEU A 69 3.275 -1.174 -7.887 1.00 5.32 H new ATOM 0 HA LEU A 69 3.662 -4.045 -7.926 1.00 54.01 H new ATOM 0 HB2 LEU A 69 4.579 -3.595 -10.172 1.00 20.33 H new ATOM 0 HB3 LEU A 69 2.943 -3.015 -9.932 1.00 20.33 H new ATOM 0 HG LEU A 69 4.160 -0.696 -9.472 1.00 61.41 H new ATOM 0 HD11 LEU A 69 6.136 -0.323 -10.911 1.00 70.01 H new ATOM 0 HD12 LEU A 69 6.464 -1.462 -9.585 1.00 70.01 H new ATOM 0 HD13 LEU A 69 6.214 -2.070 -11.239 1.00 70.01 H new ATOM 0 HD21 LEU A 69 3.892 -0.139 -11.897 1.00 44.40 H new ATOM 0 HD22 LEU A 69 3.787 -1.877 -12.266 1.00 44.40 H new ATOM 0 HD23 LEU A 69 2.529 -1.100 -11.275 1.00 44.40 H new ATOM 992 N PRO A 70 6.163 -4.446 -7.468 1.00 22.24 N ATOM 993 CA PRO A 70 5.440 -5.750 -7.609 1.00 21.31 C ATOM 994 C PRO A 70 4.404 -5.959 -6.468 1.00 13.53 C ATOM 995 O PRO A 70 4.749 -5.724 -5.303 1.00 51.10 O ATOM 996 CB PRO A 70 6.585 -6.818 -7.555 1.00 63.42 C ATOM 997 CG PRO A 70 7.869 -6.034 -7.682 1.00 13.52 C ATOM 998 CD PRO A 70 7.576 -4.672 -7.094 1.00 50.40 C ATOM 0 HA PRO A 70 4.857 -5.808 -8.528 1.00 21.31 H new ATOM 0 HB2 PRO A 70 6.557 -7.378 -6.620 1.00 63.42 H new ATOM 0 HB3 PRO A 70 6.485 -7.543 -8.363 1.00 63.42 H new ATOM 0 HG2 PRO A 70 8.682 -6.525 -7.147 1.00 13.52 H new ATOM 0 HG3 PRO A 70 8.177 -5.953 -8.724 1.00 13.52 H new ATOM 0 HD2 PRO A 70 7.714 -4.661 -6.013 1.00 50.40 H new ATOM 0 HD3 PRO A 70 8.231 -3.905 -7.507 1.00 50.40 H new ATOM 1006 N PRO A 71 3.118 -6.367 -6.801 1.00 14.45 N ATOM 1007 CA PRO A 71 1.995 -6.419 -5.824 1.00 1.02 C ATOM 1008 C PRO A 71 2.363 -7.209 -4.553 1.00 43.43 C ATOM 1009 O PRO A 71 2.759 -8.379 -4.637 1.00 31.44 O ATOM 1010 CB PRO A 71 0.843 -7.113 -6.612 1.00 22.21 C ATOM 1011 CG PRO A 71 1.493 -7.708 -7.832 1.00 12.20 C ATOM 1012 CD PRO A 71 2.664 -6.813 -8.148 1.00 51.14 C ATOM 0 HA PRO A 71 1.722 -5.428 -5.462 1.00 1.02 H new ATOM 0 HB2 PRO A 71 0.363 -7.883 -6.008 1.00 22.21 H new ATOM 0 HB3 PRO A 71 0.070 -6.397 -6.889 1.00 22.21 H new ATOM 0 HG2 PRO A 71 1.821 -8.730 -7.642 1.00 12.20 H new ATOM 0 HG3 PRO A 71 0.794 -7.748 -8.668 1.00 12.20 H new ATOM 0 HD2 PRO A 71 3.449 -7.349 -8.682 1.00 51.14 H new ATOM 0 HD3 PRO A 71 2.371 -5.971 -8.774 1.00 51.14 H new ATOM 1020 N LEU A 72 2.256 -6.530 -3.392 1.00 62.05 N ATOM 1021 CA LEU A 72 2.602 -7.081 -2.078 1.00 72.14 C ATOM 1022 C LEU A 72 1.689 -8.283 -1.758 1.00 21.52 C ATOM 1023 O LEU A 72 0.535 -8.111 -1.353 1.00 61.23 O ATOM 1024 CB LEU A 72 2.473 -5.977 -0.985 1.00 12.32 C ATOM 1025 CG LEU A 72 3.226 -4.633 -1.252 1.00 54.22 C ATOM 1026 CD1 LEU A 72 2.902 -3.582 -0.164 1.00 73.43 C ATOM 1027 CD2 LEU A 72 4.749 -4.851 -1.383 1.00 40.02 C ATOM 0 H LEU A 72 1.920 -5.568 -3.347 1.00 62.05 H new ATOM 0 HA LEU A 72 3.635 -7.427 -2.092 1.00 72.14 H new ATOM 0 HB2 LEU A 72 1.415 -5.753 -0.851 1.00 12.32 H new ATOM 0 HB3 LEU A 72 2.834 -6.388 -0.042 1.00 12.32 H new ATOM 0 HG LEU A 72 2.869 -4.245 -2.206 1.00 54.22 H new ATOM 0 HD11 LEU A 72 3.441 -2.659 -0.378 1.00 73.43 H new ATOM 0 HD12 LEU A 72 1.830 -3.384 -0.158 1.00 73.43 H new ATOM 0 HD13 LEU A 72 3.206 -3.962 0.811 1.00 73.43 H new ATOM 0 HD21 LEU A 72 5.239 -3.895 -1.568 1.00 40.02 H new ATOM 0 HD22 LEU A 72 5.135 -5.284 -0.460 1.00 40.02 H new ATOM 0 HD23 LEU A 72 4.950 -5.528 -2.213 1.00 40.02 H new ATOM 1039 N THR A 73 2.201 -9.496 -2.032 1.00 24.01 N ATOM 1040 CA THR A 73 1.491 -10.764 -1.779 1.00 1.13 C ATOM 1041 C THR A 73 1.207 -10.950 -0.267 1.00 31.20 C ATOM 1042 O THR A 73 0.175 -11.503 0.124 1.00 55.42 O ATOM 1043 CB THR A 73 2.329 -11.967 -2.334 1.00 25.41 C ATOM 1044 OG1 THR A 73 2.767 -11.664 -3.671 1.00 25.43 O ATOM 1045 CG2 THR A 73 1.541 -13.297 -2.357 1.00 21.14 C ATOM 0 H THR A 73 3.127 -9.626 -2.439 1.00 24.01 H new ATOM 0 HA THR A 73 0.533 -10.732 -2.297 1.00 1.13 H new ATOM 0 HB THR A 73 3.175 -12.102 -1.660 1.00 25.41 H new ATOM 0 HG1 THR A 73 3.293 -12.413 -4.021 1.00 25.43 H new ATOM 0 HG21 THR A 73 2.177 -14.090 -2.751 1.00 21.14 H new ATOM 0 HG22 THR A 73 1.229 -13.552 -1.344 1.00 21.14 H new ATOM 0 HG23 THR A 73 0.661 -13.188 -2.991 1.00 21.14 H new ATOM 1053 N SER A 74 2.133 -10.449 0.566 1.00 32.31 N ATOM 1054 CA SER A 74 2.006 -10.476 2.029 1.00 25.00 C ATOM 1055 C SER A 74 1.502 -9.114 2.523 1.00 54.31 C ATOM 1056 O SER A 74 2.102 -8.070 2.224 1.00 32.23 O ATOM 1057 CB SER A 74 3.360 -10.830 2.678 1.00 44.41 C ATOM 1058 OG SER A 74 4.400 -9.993 2.217 1.00 62.10 O ATOM 0 H SER A 74 2.995 -10.012 0.240 1.00 32.31 H new ATOM 0 HA SER A 74 1.286 -11.243 2.316 1.00 25.00 H new ATOM 0 HB2 SER A 74 3.277 -10.743 3.761 1.00 44.41 H new ATOM 0 HB3 SER A 74 3.607 -11.869 2.460 1.00 44.41 H new ATOM 0 HG SER A 74 4.055 -9.085 2.084 1.00 62.10 H new ATOM 1064 N ILE A 75 0.377 -9.147 3.242 1.00 63.23 N ATOM 1065 CA ILE A 75 -0.273 -7.963 3.832 1.00 53.12 C ATOM 1066 C ILE A 75 0.253 -7.751 5.268 1.00 65.13 C ATOM 1067 O ILE A 75 0.007 -8.599 6.130 1.00 22.32 O ATOM 1068 CB ILE A 75 -1.852 -8.122 3.830 1.00 43.41 C ATOM 1069 CG1 ILE A 75 -2.326 -8.516 2.388 1.00 5.43 C ATOM 1070 CG2 ILE A 75 -2.560 -6.829 4.341 1.00 24.01 C ATOM 1071 CD1 ILE A 75 -3.821 -8.639 2.188 1.00 15.40 C ATOM 0 H ILE A 75 -0.122 -10.015 3.437 1.00 63.23 H new ATOM 0 HA ILE A 75 -0.030 -7.088 3.229 1.00 53.12 H new ATOM 0 HB ILE A 75 -2.132 -8.916 4.522 1.00 43.41 H new ATOM 0 HG12 ILE A 75 -1.946 -7.773 1.687 1.00 5.43 H new ATOM 0 HG13 ILE A 75 -1.865 -9.468 2.124 1.00 5.43 H new ATOM 0 HG21 ILE A 75 -3.640 -6.975 4.326 1.00 24.01 H new ATOM 0 HG22 ILE A 75 -2.237 -6.616 5.360 1.00 24.01 H new ATOM 0 HG23 ILE A 75 -2.298 -5.991 3.695 1.00 24.01 H new ATOM 0 HD11 ILE A 75 -4.028 -8.915 1.154 1.00 15.40 H new ATOM 0 HD12 ILE A 75 -4.215 -9.406 2.855 1.00 15.40 H new ATOM 0 HD13 ILE A 75 -4.298 -7.684 2.411 1.00 15.40 H new ATOM 1083 N PRO A 76 1.014 -6.639 5.548 1.00 55.02 N ATOM 1084 CA PRO A 76 1.598 -6.384 6.887 1.00 72.15 C ATOM 1085 C PRO A 76 0.528 -6.077 7.962 1.00 32.25 C ATOM 1086 O PRO A 76 -0.357 -5.242 7.758 1.00 4.32 O ATOM 1087 CB PRO A 76 2.547 -5.172 6.642 1.00 34.32 C ATOM 1088 CG PRO A 76 1.992 -4.479 5.432 1.00 12.12 C ATOM 1089 CD PRO A 76 1.391 -5.570 4.572 1.00 3.34 C ATOM 0 HA PRO A 76 2.116 -7.257 7.284 1.00 72.15 H new ATOM 0 HB2 PRO A 76 2.566 -4.505 7.504 1.00 34.32 H new ATOM 0 HB3 PRO A 76 3.572 -5.502 6.472 1.00 34.32 H new ATOM 0 HG2 PRO A 76 1.239 -3.743 5.714 1.00 12.12 H new ATOM 0 HG3 PRO A 76 2.775 -3.944 4.894 1.00 12.12 H new ATOM 0 HD2 PRO A 76 0.523 -5.210 4.020 1.00 3.34 H new ATOM 0 HD3 PRO A 76 2.106 -5.937 3.836 1.00 3.34 H new ATOM 1097 N LYS A 77 0.620 -6.797 9.091 1.00 60.35 N ATOM 1098 CA LYS A 77 -0.219 -6.562 10.275 1.00 21.33 C ATOM 1099 C LYS A 77 0.338 -5.349 11.043 1.00 52.13 C ATOM 1100 O LYS A 77 -0.422 -4.510 11.550 1.00 33.33 O ATOM 1101 CB LYS A 77 -0.239 -7.815 11.189 1.00 11.21 C ATOM 1102 CG LYS A 77 -1.087 -7.646 12.474 1.00 4.43 C ATOM 1103 CD LYS A 77 -0.966 -8.863 13.425 1.00 11.52 C ATOM 1104 CE LYS A 77 -1.784 -8.692 14.720 1.00 0.42 C ATOM 1105 NZ LYS A 77 -1.616 -9.835 15.673 1.00 33.24 N ATOM 0 H LYS A 77 1.283 -7.563 9.208 1.00 60.35 H new ATOM 0 HA LYS A 77 -1.243 -6.362 9.960 1.00 21.33 H new ATOM 0 HB2 LYS A 77 -0.625 -8.661 10.620 1.00 11.21 H new ATOM 0 HB3 LYS A 77 0.784 -8.062 11.472 1.00 11.21 H new ATOM 0 HG2 LYS A 77 -0.770 -6.745 12.999 1.00 4.43 H new ATOM 0 HG3 LYS A 77 -2.133 -7.505 12.200 1.00 4.43 H new ATOM 0 HD2 LYS A 77 -1.301 -9.760 12.904 1.00 11.52 H new ATOM 0 HD3 LYS A 77 0.083 -9.016 13.680 1.00 11.52 H new ATOM 0 HE2 LYS A 77 -1.484 -7.768 15.213 1.00 0.42 H new ATOM 0 HE3 LYS A 77 -2.839 -8.590 14.466 1.00 0.42 H new ATOM 0 HZ1 LYS A 77 -2.189 -9.664 16.524 1.00 33.24 H new ATOM 0 HZ2 LYS A 77 -1.928 -10.716 15.217 1.00 33.24 H new ATOM 0 HZ3 LYS A 77 -0.615 -9.919 15.941 1.00 33.24 H new ATOM 1119 N GLY A 78 1.687 -5.277 11.091 1.00 52.15 N ATOM 1120 CA GLY A 78 2.406 -4.198 11.765 1.00 15.04 C ATOM 1121 C GLY A 78 2.338 -2.882 11.007 1.00 51.23 C ATOM 1122 O GLY A 78 1.709 -2.796 9.940 1.00 53.35 O ATOM 0 H GLY A 78 2.299 -5.970 10.660 1.00 52.15 H new ATOM 0 HA2 GLY A 78 1.991 -4.059 12.763 1.00 15.04 H new ATOM 0 HA3 GLY A 78 3.450 -4.486 11.891 1.00 15.04 H new ATOM 1126 N GLU A 79 3.003 -1.858 11.566 1.00 25.15 N ATOM 1127 CA GLU A 79 3.026 -0.502 11.000 1.00 61.04 C ATOM 1128 C GLU A 79 3.746 -0.496 9.635 1.00 20.24 C ATOM 1129 O GLU A 79 4.740 -1.210 9.454 1.00 61.31 O ATOM 1130 CB GLU A 79 3.687 0.489 12.003 1.00 62.13 C ATOM 1131 CG GLU A 79 3.467 1.976 11.664 1.00 1.02 C ATOM 1132 CD GLU A 79 1.977 2.336 11.534 1.00 51.34 C ATOM 1133 OE1 GLU A 79 1.323 2.616 12.572 1.00 61.10 O ATOM 1134 OE2 GLU A 79 1.443 2.317 10.396 1.00 74.12 O ATOM 0 H GLU A 79 3.542 -1.949 12.427 1.00 25.15 H new ATOM 0 HA GLU A 79 2.001 -0.171 10.831 1.00 61.04 H new ATOM 0 HB2 GLU A 79 3.294 0.294 13.001 1.00 62.13 H new ATOM 0 HB3 GLU A 79 4.758 0.291 12.038 1.00 62.13 H new ATOM 0 HG2 GLU A 79 3.920 2.593 12.440 1.00 1.02 H new ATOM 0 HG3 GLU A 79 3.977 2.212 10.730 1.00 1.02 H new ATOM 1141 N TRP A 80 3.237 0.306 8.686 1.00 52.21 N ATOM 1142 CA TRP A 80 3.683 0.287 7.286 1.00 3.01 C ATOM 1143 C TRP A 80 3.896 1.722 6.766 1.00 40.23 C ATOM 1144 O TRP A 80 3.174 2.656 7.141 1.00 62.04 O ATOM 1145 CB TRP A 80 2.619 -0.476 6.448 1.00 34.25 C ATOM 1146 CG TRP A 80 2.797 -0.425 4.946 1.00 3.24 C ATOM 1147 CD1 TRP A 80 3.512 -1.285 4.157 1.00 11.11 C ATOM 1148 CD2 TRP A 80 2.214 0.544 4.060 1.00 43.34 C ATOM 1149 NE1 TRP A 80 3.397 -0.911 2.840 1.00 20.15 N ATOM 1150 CE2 TRP A 80 2.604 0.208 2.757 1.00 52.20 C ATOM 1151 CE3 TRP A 80 1.400 1.667 4.257 1.00 51.32 C ATOM 1152 CZ2 TRP A 80 2.210 0.959 1.658 1.00 10.20 C ATOM 1153 CZ3 TRP A 80 0.999 2.400 3.160 1.00 40.52 C ATOM 1154 CH2 TRP A 80 1.402 2.040 1.874 1.00 11.41 C ATOM 0 H TRP A 80 2.501 0.988 8.870 1.00 52.21 H new ATOM 0 HA TRP A 80 4.642 -0.224 7.200 1.00 3.01 H new ATOM 0 HB2 TRP A 80 2.621 -1.521 6.759 1.00 34.25 H new ATOM 0 HB3 TRP A 80 1.636 -0.073 6.691 1.00 34.25 H new ATOM 0 HD1 TRP A 80 4.081 -2.130 4.516 1.00 11.11 H new ATOM 0 HE1 TRP A 80 3.831 -1.388 2.050 1.00 20.15 H new ATOM 0 HE3 TRP A 80 1.092 1.954 5.251 1.00 51.32 H new ATOM 0 HZ2 TRP A 80 2.533 0.697 0.661 1.00 10.20 H new ATOM 0 HZ3 TRP A 80 0.365 3.263 3.298 1.00 40.52 H new ATOM 0 HH2 TRP A 80 1.069 2.628 1.031 1.00 11.41 H new ATOM 1165 N LEU A 81 4.918 1.867 5.912 1.00 34.44 N ATOM 1166 CA LEU A 81 5.204 3.093 5.155 1.00 43.40 C ATOM 1167 C LEU A 81 5.328 2.754 3.665 1.00 23.53 C ATOM 1168 O LEU A 81 5.826 1.678 3.300 1.00 22.54 O ATOM 1169 CB LEU A 81 6.502 3.774 5.680 1.00 24.25 C ATOM 1170 CG LEU A 81 6.409 4.399 7.110 1.00 62.24 C ATOM 1171 CD1 LEU A 81 7.768 4.961 7.577 1.00 3.30 C ATOM 1172 CD2 LEU A 81 5.332 5.492 7.142 1.00 51.04 C ATOM 0 H LEU A 81 5.584 1.118 5.724 1.00 34.44 H new ATOM 0 HA LEU A 81 4.384 3.798 5.291 1.00 43.40 H new ATOM 0 HB2 LEU A 81 7.304 3.036 5.678 1.00 24.25 H new ATOM 0 HB3 LEU A 81 6.788 4.558 4.979 1.00 24.25 H new ATOM 0 HG LEU A 81 6.129 3.606 7.803 1.00 62.24 H new ATOM 0 HD11 LEU A 81 7.662 5.387 8.575 1.00 3.30 H new ATOM 0 HD12 LEU A 81 8.505 4.158 7.601 1.00 3.30 H new ATOM 0 HD13 LEU A 81 8.098 5.736 6.885 1.00 3.30 H new ATOM 0 HD21 LEU A 81 5.277 5.919 8.143 1.00 51.04 H new ATOM 0 HD22 LEU A 81 5.586 6.274 6.427 1.00 51.04 H new ATOM 0 HD23 LEU A 81 4.367 5.060 6.879 1.00 51.04 H new ATOM 1184 N CYS A 82 4.848 3.667 2.813 1.00 12.23 N ATOM 1185 CA CYS A 82 4.916 3.529 1.357 1.00 25.01 C ATOM 1186 C CYS A 82 6.368 3.707 0.854 1.00 71.13 C ATOM 1187 O CYS A 82 7.100 4.550 1.393 1.00 72.11 O ATOM 1188 CB CYS A 82 3.982 4.578 0.722 1.00 11.11 C ATOM 1189 SG CYS A 82 4.260 6.284 1.319 1.00 40.32 S ATOM 0 H CYS A 82 4.398 4.529 3.119 1.00 12.23 H new ATOM 0 HA CYS A 82 4.594 2.529 1.068 1.00 25.01 H new ATOM 0 HB2 CYS A 82 4.112 4.557 -0.360 1.00 11.11 H new ATOM 0 HB3 CYS A 82 2.948 4.298 0.924 1.00 11.11 H new ATOM 0 HG CYS A 82 3.926 6.365 2.573 1.00 40.32 H new ATOM 1194 N PRO A 83 6.798 2.915 -0.196 1.00 1.14 N ATOM 1195 CA PRO A 83 8.133 3.062 -0.854 1.00 74.30 C ATOM 1196 C PRO A 83 8.493 4.519 -1.220 1.00 71.11 C ATOM 1197 O PRO A 83 9.673 4.884 -1.238 1.00 3.42 O ATOM 1198 CB PRO A 83 7.996 2.192 -2.121 1.00 54.10 C ATOM 1199 CG PRO A 83 7.032 1.116 -1.724 1.00 20.45 C ATOM 1200 CD PRO A 83 6.041 1.770 -0.776 1.00 41.45 C ATOM 0 HA PRO A 83 8.940 2.759 -0.187 1.00 74.30 H new ATOM 0 HB2 PRO A 83 7.621 2.772 -2.964 1.00 54.10 H new ATOM 0 HB3 PRO A 83 8.956 1.775 -2.424 1.00 54.10 H new ATOM 0 HG2 PRO A 83 6.524 0.706 -2.597 1.00 20.45 H new ATOM 0 HG3 PRO A 83 7.549 0.289 -1.238 1.00 20.45 H new ATOM 0 HD2 PRO A 83 5.148 2.108 -1.303 1.00 41.45 H new ATOM 0 HD3 PRO A 83 5.712 1.076 -0.002 1.00 41.45 H new ATOM 1208 N ARG A 84 7.442 5.323 -1.495 1.00 42.53 N ATOM 1209 CA ARG A 84 7.538 6.773 -1.722 1.00 35.53 C ATOM 1210 C ARG A 84 8.363 7.457 -0.611 1.00 31.42 C ATOM 1211 O ARG A 84 9.425 8.036 -0.861 1.00 4.03 O ATOM 1212 CB ARG A 84 6.106 7.406 -1.770 1.00 20.11 C ATOM 1213 CG ARG A 84 6.101 8.949 -1.889 1.00 64.41 C ATOM 1214 CD ARG A 84 4.750 9.621 -1.576 1.00 52.55 C ATOM 1215 NE ARG A 84 4.896 11.092 -1.573 1.00 24.12 N ATOM 1216 CZ ARG A 84 4.199 11.963 -0.811 1.00 64.52 C ATOM 1217 NH1 ARG A 84 3.263 11.551 0.040 1.00 63.00 N ATOM 1218 NH2 ARG A 84 4.457 13.260 -0.919 1.00 3.35 N ATOM 0 H ARG A 84 6.487 4.971 -1.566 1.00 42.53 H new ATOM 0 HA ARG A 84 8.041 6.930 -2.676 1.00 35.53 H new ATOM 0 HB2 ARG A 84 5.563 6.985 -2.616 1.00 20.11 H new ATOM 0 HB3 ARG A 84 5.564 7.120 -0.869 1.00 20.11 H new ATOM 0 HG2 ARG A 84 6.856 9.353 -1.214 1.00 64.41 H new ATOM 0 HG3 ARG A 84 6.400 9.221 -2.901 1.00 64.41 H new ATOM 0 HD2 ARG A 84 4.008 9.324 -2.317 1.00 52.55 H new ATOM 0 HD3 ARG A 84 4.384 9.283 -0.606 1.00 52.55 H new ATOM 0 HE ARG A 84 5.590 11.488 -2.207 1.00 24.12 H new ATOM 0 HH11 ARG A 84 3.057 10.556 0.129 1.00 63.00 H new ATOM 0 HH12 ARG A 84 2.752 12.230 0.604 1.00 63.00 H new ATOM 0 HH21 ARG A 84 5.172 13.585 -1.570 1.00 3.35 H new ATOM 0 HH22 ARG A 84 3.940 13.932 -0.351 1.00 3.35 H new ATOM 1232 N CYS A 85 7.876 7.327 0.615 1.00 51.32 N ATOM 1233 CA CYS A 85 8.381 8.060 1.766 1.00 42.11 C ATOM 1234 C CYS A 85 9.652 7.413 2.337 1.00 12.45 C ATOM 1235 O CYS A 85 10.464 8.096 2.959 1.00 24.21 O ATOM 1236 CB CYS A 85 7.241 8.128 2.783 1.00 2.14 C ATOM 1237 SG CYS A 85 5.683 8.669 2.029 1.00 2.25 S ATOM 0 H CYS A 85 7.105 6.698 0.841 1.00 51.32 H new ATOM 0 HA CYS A 85 8.685 9.068 1.485 1.00 42.11 H new ATOM 0 HB2 CYS A 85 7.102 7.147 3.237 1.00 2.14 H new ATOM 0 HB3 CYS A 85 7.512 8.814 3.585 1.00 2.14 H new ATOM 0 HG CYS A 85 5.074 7.645 1.510 1.00 2.25 H new ATOM 1242 N VAL A 86 9.822 6.102 2.085 1.00 73.13 N ATOM 1243 CA VAL A 86 11.062 5.380 2.434 1.00 32.33 C ATOM 1244 C VAL A 86 12.267 6.002 1.677 1.00 54.24 C ATOM 1245 O VAL A 86 13.399 6.012 2.172 1.00 30.14 O ATOM 1246 CB VAL A 86 10.936 3.838 2.116 1.00 43.04 C ATOM 1247 CG1 VAL A 86 12.220 3.058 2.484 1.00 42.00 C ATOM 1248 CG2 VAL A 86 9.722 3.231 2.847 1.00 72.54 C ATOM 0 H VAL A 86 9.114 5.518 1.639 1.00 73.13 H new ATOM 0 HA VAL A 86 11.228 5.481 3.506 1.00 32.33 H new ATOM 0 HB VAL A 86 10.792 3.746 1.040 1.00 43.04 H new ATOM 0 HG11 VAL A 86 12.085 2.003 2.247 1.00 42.00 H new ATOM 0 HG12 VAL A 86 13.061 3.453 1.915 1.00 42.00 H new ATOM 0 HG13 VAL A 86 12.420 3.168 3.550 1.00 42.00 H new ATOM 0 HG21 VAL A 86 9.652 2.168 2.615 1.00 72.54 H new ATOM 0 HG22 VAL A 86 9.843 3.361 3.922 1.00 72.54 H new ATOM 0 HG23 VAL A 86 8.812 3.734 2.521 1.00 72.54 H new ATOM 1258 N VAL A 87 11.999 6.542 0.468 1.00 4.10 N ATOM 1259 CA VAL A 87 12.997 7.278 -0.333 1.00 53.10 C ATOM 1260 C VAL A 87 13.021 8.780 0.054 1.00 3.11 C ATOM 1261 O VAL A 87 14.093 9.348 0.288 1.00 53.14 O ATOM 1262 CB VAL A 87 12.708 7.109 -1.879 1.00 2.23 C ATOM 1263 CG1 VAL A 87 13.725 7.873 -2.764 1.00 75.14 C ATOM 1264 CG2 VAL A 87 12.672 5.614 -2.265 1.00 14.01 C ATOM 0 H VAL A 87 11.084 6.479 0.021 1.00 4.10 H new ATOM 0 HA VAL A 87 13.978 6.856 -0.117 1.00 53.10 H new ATOM 0 HB VAL A 87 11.729 7.551 -2.067 1.00 2.23 H new ATOM 0 HG11 VAL A 87 13.479 7.722 -3.815 1.00 75.14 H new ATOM 0 HG12 VAL A 87 13.683 8.937 -2.531 1.00 75.14 H new ATOM 0 HG13 VAL A 87 14.730 7.498 -2.569 1.00 75.14 H new ATOM 0 HG21 VAL A 87 12.472 5.518 -3.332 1.00 14.01 H new ATOM 0 HG22 VAL A 87 13.633 5.155 -2.034 1.00 14.01 H new ATOM 0 HG23 VAL A 87 11.885 5.112 -1.702 1.00 14.01 H new