USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=18 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 -174:sc= -1.3! USER MOD Set 1.2: A 59 CYS SG : rot 57:sc= -3.15! USER MOD Set 1.3: A 82 CYS SG : rot -52:sc= -4.82! USER MOD Set 1.4: A 85 CYS SG : rot 156:sc= -3.4! USER MOD Set 2.1: A 41 CYS SG : rot -124:sc= 2.43 USER MOD Set 2.2: A 44 CYS SG : rot 112:sc= -1.98! USER MOD Set 2.3: A 53 MET CE :methyl 157:sc= -1.97 (180deg=-3.7!) USER MOD Set 2.4: A 64 HIS : no HE2:sc= 0.49! C(o=-6.6!,f=-24!) USER MOD Set 2.5: A 67 CYS SG : rot -143:sc= -5.6! USER MOD Single : A 38 LYS NZ :NH3+ 161:sc= 1.09 (180deg=0.682) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HE2:sc= 0.00671 X(o=0.0067,f=-0.28) USER MOD Single : A 45 ASN : amide:sc= -0.602 X(o=-0.6,f=-0.19) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 160:sc= 0 USER MOD Single : A 63 TYR OH : rot 101:sc= 0.42 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0289 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 -12.691 6.844 5.232 1.00 25.33 N ATOM 511 CA LYS A 38 -12.942 6.376 3.851 1.00 64.52 C ATOM 512 C LYS A 38 -11.618 6.242 3.066 1.00 34.20 C ATOM 513 O LYS A 38 -11.168 7.196 2.408 1.00 71.51 O ATOM 514 CB LYS A 38 -13.954 7.300 3.099 1.00 51.21 C ATOM 515 CG LYS A 38 -14.390 6.777 1.703 1.00 35.11 C ATOM 516 CD LYS A 38 -15.251 5.497 1.789 1.00 11.11 C ATOM 517 CE LYS A 38 -15.544 4.870 0.418 1.00 51.55 C ATOM 518 NZ LYS A 38 -14.305 4.379 -0.243 1.00 5.23 N ATOM 0 HA LYS A 38 -13.398 5.388 3.918 1.00 64.52 H new ATOM 0 HB2 LYS A 38 -14.842 7.426 3.719 1.00 51.21 H new ATOM 0 HB3 LYS A 38 -13.506 8.287 2.980 1.00 51.21 H new ATOM 0 HG2 LYS A 38 -14.953 7.555 1.188 1.00 35.11 H new ATOM 0 HG3 LYS A 38 -13.503 6.574 1.102 1.00 35.11 H new ATOM 0 HD2 LYS A 38 -14.740 4.765 2.414 1.00 11.11 H new ATOM 0 HD3 LYS A 38 -16.194 5.734 2.282 1.00 11.11 H new ATOM 0 HE2 LYS A 38 -16.243 4.043 0.539 1.00 51.55 H new ATOM 0 HE3 LYS A 38 -16.030 5.607 -0.222 1.00 51.55 H new ATOM 0 HZ1 LYS A 38 -14.555 3.695 -0.985 1.00 5.23 H new ATOM 0 HZ2 LYS A 38 -13.797 5.181 -0.668 1.00 5.23 H new ATOM 0 HZ3 LYS A 38 -13.695 3.918 0.462 1.00 5.23 H new ATOM 532 N TYR A 39 -11.000 5.062 3.158 1.00 71.01 N ATOM 533 CA TYR A 39 -9.677 4.797 2.592 1.00 53.31 C ATOM 534 C TYR A 39 -9.776 4.629 1.064 1.00 74.53 C ATOM 535 O TYR A 39 -10.073 3.544 0.561 1.00 20.21 O ATOM 536 CB TYR A 39 -9.056 3.542 3.250 1.00 44.14 C ATOM 537 CG TYR A 39 -8.793 3.689 4.755 1.00 33.10 C ATOM 538 CD1 TYR A 39 -7.619 4.292 5.217 1.00 12.12 C ATOM 539 CD2 TYR A 39 -9.709 3.225 5.710 1.00 22.24 C ATOM 540 CE1 TYR A 39 -7.364 4.424 6.563 1.00 42.34 C ATOM 541 CE2 TYR A 39 -9.451 3.353 7.061 1.00 13.40 C ATOM 542 CZ TYR A 39 -8.273 3.957 7.478 1.00 34.32 C ATOM 543 OH TYR A 39 -8.000 4.081 8.817 1.00 30.33 O ATOM 0 H TYR A 39 -11.409 4.257 3.632 1.00 71.01 H new ATOM 0 HA TYR A 39 -9.026 5.646 2.799 1.00 53.31 H new ATOM 0 HB2 TYR A 39 -9.721 2.694 3.089 1.00 44.14 H new ATOM 0 HB3 TYR A 39 -8.116 3.309 2.749 1.00 44.14 H new ATOM 0 HD1 TYR A 39 -6.898 4.662 4.503 1.00 12.12 H new ATOM 0 HD2 TYR A 39 -10.629 2.761 5.385 1.00 22.24 H new ATOM 0 HE1 TYR A 39 -6.451 4.894 6.898 1.00 42.34 H new ATOM 0 HE2 TYR A 39 -10.161 2.986 7.787 1.00 13.40 H new ATOM 0 HH TYR A 39 -8.740 3.704 9.338 1.00 30.33 H new ATOM 553 N ILE A 40 -9.571 5.737 0.344 1.00 11.11 N ATOM 554 CA ILE A 40 -9.559 5.750 -1.123 1.00 10.21 C ATOM 555 C ILE A 40 -8.119 5.502 -1.594 1.00 71.33 C ATOM 556 O ILE A 40 -7.247 6.351 -1.372 1.00 41.45 O ATOM 557 CB ILE A 40 -10.082 7.121 -1.703 1.00 25.23 C ATOM 558 CG1 ILE A 40 -11.480 7.481 -1.110 1.00 62.13 C ATOM 559 CG2 ILE A 40 -10.134 7.081 -3.255 1.00 21.52 C ATOM 560 CD1 ILE A 40 -12.021 8.843 -1.527 1.00 2.31 C ATOM 0 H ILE A 40 -9.408 6.653 0.763 1.00 11.11 H new ATOM 0 HA ILE A 40 -10.227 4.970 -1.487 1.00 10.21 H new ATOM 0 HB ILE A 40 -9.380 7.901 -1.408 1.00 25.23 H new ATOM 0 HG12 ILE A 40 -12.194 6.715 -1.411 1.00 62.13 H new ATOM 0 HG13 ILE A 40 -11.417 7.449 -0.022 1.00 62.13 H new ATOM 0 HG21 ILE A 40 -10.498 8.037 -3.632 1.00 21.52 H new ATOM 0 HG22 ILE A 40 -9.135 6.892 -3.648 1.00 21.52 H new ATOM 0 HG23 ILE A 40 -10.806 6.285 -3.576 1.00 21.52 H new ATOM 0 HD11 ILE A 40 -12.996 9.004 -1.066 1.00 2.31 H new ATOM 0 HD12 ILE A 40 -11.333 9.623 -1.202 1.00 2.31 H new ATOM 0 HD13 ILE A 40 -12.122 8.878 -2.612 1.00 2.31 H new ATOM 572 N CYS A 41 -7.877 4.324 -2.205 1.00 55.11 N ATOM 573 CA CYS A 41 -6.568 3.959 -2.772 1.00 74.14 C ATOM 574 C CYS A 41 -6.152 4.994 -3.825 1.00 62.43 C ATOM 575 O CYS A 41 -6.902 5.255 -4.760 1.00 11.41 O ATOM 576 CB CYS A 41 -6.640 2.550 -3.397 1.00 62.52 C ATOM 577 SG CYS A 41 -5.089 1.974 -4.165 1.00 13.23 S ATOM 0 H CYS A 41 -8.587 3.600 -2.318 1.00 55.11 H new ATOM 0 HA CYS A 41 -5.821 3.948 -1.978 1.00 74.14 H new ATOM 0 HB2 CYS A 41 -6.932 1.839 -2.624 1.00 62.52 H new ATOM 0 HB3 CYS A 41 -7.427 2.542 -4.151 1.00 62.52 H new ATOM 0 HG CYS A 41 -5.314 1.645 -5.403 1.00 13.23 H new ATOM 582 N HIS A 42 -4.967 5.587 -3.643 1.00 53.22 N ATOM 583 CA HIS A 42 -4.467 6.692 -4.485 1.00 55.32 C ATOM 584 C HIS A 42 -3.974 6.179 -5.861 1.00 73.20 C ATOM 585 O HIS A 42 -3.691 6.972 -6.765 1.00 60.11 O ATOM 586 CB HIS A 42 -3.358 7.458 -3.724 1.00 40.43 C ATOM 587 CG HIS A 42 -3.000 8.806 -4.314 1.00 41.23 C ATOM 588 ND1 HIS A 42 -1.710 9.269 -4.415 1.00 44.31 N ATOM 589 CD2 HIS A 42 -3.787 9.798 -4.811 1.00 44.13 C ATOM 590 CE1 HIS A 42 -1.710 10.471 -4.953 1.00 55.02 C ATOM 591 NE2 HIS A 42 -2.958 10.814 -5.198 1.00 64.30 N ATOM 0 H HIS A 42 -4.319 5.315 -2.903 1.00 53.22 H new ATOM 0 HA HIS A 42 -5.287 7.381 -4.690 1.00 55.32 H new ATOM 0 HB2 HIS A 42 -3.678 7.602 -2.692 1.00 40.43 H new ATOM 0 HB3 HIS A 42 -2.461 6.839 -3.697 1.00 40.43 H new ATOM 0 HD1 HIS A 42 -0.878 8.759 -4.118 1.00 44.31 H new ATOM 0 HD2 HIS A 42 -4.864 9.785 -4.886 1.00 44.13 H new ATOM 0 HE1 HIS A 42 -0.837 11.072 -5.158 1.00 55.02 H new ATOM 600 N ILE A 43 -3.910 4.848 -6.016 1.00 71.44 N ATOM 601 CA ILE A 43 -3.556 4.192 -7.283 1.00 42.32 C ATOM 602 C ILE A 43 -4.857 3.852 -8.059 1.00 4.23 C ATOM 603 O ILE A 43 -4.934 4.051 -9.283 1.00 53.43 O ATOM 604 CB ILE A 43 -2.697 2.897 -7.029 1.00 70.51 C ATOM 605 CG1 ILE A 43 -1.378 3.274 -6.272 1.00 13.32 C ATOM 606 CG2 ILE A 43 -2.385 2.152 -8.353 1.00 54.42 C ATOM 607 CD1 ILE A 43 -0.458 2.107 -5.939 1.00 60.31 C ATOM 0 H ILE A 43 -4.104 4.192 -5.259 1.00 71.44 H new ATOM 0 HA ILE A 43 -2.948 4.871 -7.880 1.00 42.32 H new ATOM 0 HB ILE A 43 -3.278 2.216 -6.407 1.00 70.51 H new ATOM 0 HG12 ILE A 43 -0.823 3.990 -6.879 1.00 13.32 H new ATOM 0 HG13 ILE A 43 -1.644 3.781 -5.344 1.00 13.32 H new ATOM 0 HG21 ILE A 43 -1.791 1.264 -8.139 1.00 54.42 H new ATOM 0 HG22 ILE A 43 -3.318 1.858 -8.833 1.00 54.42 H new ATOM 0 HG23 ILE A 43 -1.827 2.811 -9.018 1.00 54.42 H new ATOM 0 HD11 ILE A 43 0.424 2.477 -5.417 1.00 60.31 H new ATOM 0 HD12 ILE A 43 -0.986 1.398 -5.302 1.00 60.31 H new ATOM 0 HD13 ILE A 43 -0.153 1.610 -6.860 1.00 60.31 H new ATOM 619 N CYS A 44 -5.890 3.386 -7.311 1.00 72.13 N ATOM 620 CA CYS A 44 -7.178 2.929 -7.877 1.00 20.33 C ATOM 621 C CYS A 44 -8.158 4.092 -8.130 1.00 13.54 C ATOM 622 O CYS A 44 -8.963 4.031 -9.066 1.00 41.51 O ATOM 623 CB CYS A 44 -7.842 1.924 -6.909 1.00 51.05 C ATOM 624 SG CYS A 44 -6.774 0.539 -6.458 1.00 62.40 S ATOM 0 H CYS A 44 -5.849 3.318 -6.294 1.00 72.13 H new ATOM 0 HA CYS A 44 -6.957 2.460 -8.836 1.00 20.33 H new ATOM 0 HB2 CYS A 44 -8.143 2.450 -6.003 1.00 51.05 H new ATOM 0 HB3 CYS A 44 -8.751 1.536 -7.369 1.00 51.05 H new ATOM 0 HG CYS A 44 -6.454 0.629 -5.201 1.00 62.40 H new ATOM 629 N ASN A 45 -8.076 5.121 -7.257 1.00 51.24 N ATOM 630 CA ASN A 45 -9.106 6.177 -7.082 1.00 13.12 C ATOM 631 C ASN A 45 -10.450 5.580 -6.562 1.00 71.35 C ATOM 632 O ASN A 45 -11.480 6.259 -6.518 1.00 72.22 O ATOM 633 CB ASN A 45 -9.296 7.007 -8.394 1.00 20.02 C ATOM 634 CG ASN A 45 -10.193 8.252 -8.261 1.00 44.32 C ATOM 635 OD1 ASN A 45 -10.929 8.596 -9.185 1.00 0.04 O ATOM 636 ND2 ASN A 45 -10.120 8.958 -7.137 1.00 21.34 N ATOM 0 H ASN A 45 -7.274 5.246 -6.639 1.00 51.24 H new ATOM 0 HA ASN A 45 -8.751 6.868 -6.317 1.00 13.12 H new ATOM 0 HB2 ASN A 45 -8.315 7.322 -8.750 1.00 20.02 H new ATOM 0 HB3 ASN A 45 -9.718 6.355 -9.159 1.00 20.02 H new ATOM 0 HD21 ASN A 45 -10.681 9.803 -7.028 1.00 21.34 H new ATOM 0 HD22 ASN A 45 -9.503 8.655 -6.383 1.00 21.34 H new ATOM 643 N ARG A 46 -10.410 4.310 -6.094 1.00 52.15 N ATOM 644 CA ARG A 46 -11.599 3.568 -5.644 1.00 51.02 C ATOM 645 C ARG A 46 -11.532 3.377 -4.117 1.00 60.44 C ATOM 646 O ARG A 46 -12.231 4.059 -3.365 1.00 11.33 O ATOM 647 CB ARG A 46 -11.701 2.184 -6.358 1.00 12.01 C ATOM 648 CG ARG A 46 -11.655 2.219 -7.902 1.00 22.05 C ATOM 649 CD ARG A 46 -12.800 3.033 -8.523 1.00 71.21 C ATOM 650 NE ARG A 46 -12.784 2.948 -9.993 1.00 63.01 N ATOM 651 CZ ARG A 46 -13.779 3.342 -10.809 1.00 73.25 C ATOM 652 NH1 ARG A 46 -14.910 3.844 -10.315 1.00 74.04 N ATOM 653 NH2 ARG A 46 -13.641 3.203 -12.114 1.00 4.20 N ATOM 0 H ARG A 46 -9.545 3.774 -6.020 1.00 52.15 H new ATOM 0 HA ARG A 46 -12.489 4.142 -5.902 1.00 51.02 H new ATOM 0 HB2 ARG A 46 -10.886 1.552 -6.003 1.00 12.01 H new ATOM 0 HB3 ARG A 46 -12.632 1.706 -6.052 1.00 12.01 H new ATOM 0 HG2 ARG A 46 -10.702 2.642 -8.221 1.00 22.05 H new ATOM 0 HG3 ARG A 46 -11.695 1.199 -8.283 1.00 22.05 H new ATOM 0 HD2 ARG A 46 -13.755 2.667 -8.146 1.00 71.21 H new ATOM 0 HD3 ARG A 46 -12.715 4.076 -8.216 1.00 71.21 H new ATOM 0 HE ARG A 46 -11.949 2.558 -10.429 1.00 63.01 H new ATOM 0 HH11 ARG A 46 -15.030 3.934 -9.306 1.00 74.04 H new ATOM 0 HH12 ARG A 46 -15.656 4.139 -10.946 1.00 74.04 H new ATOM 0 HH21 ARG A 46 -12.786 2.800 -12.496 1.00 4.20 H new ATOM 0 HH22 ARG A 46 -14.390 3.499 -12.740 1.00 4.20 H new ATOM 667 N GLY A 47 -10.626 2.481 -3.670 1.00 55.42 N ATOM 668 CA GLY A 47 -10.604 2.017 -2.283 1.00 64.52 C ATOM 669 C GLY A 47 -11.461 0.779 -2.122 1.00 63.25 C ATOM 670 O GLY A 47 -12.259 0.684 -1.190 1.00 45.02 O ATOM 0 H GLY A 47 -9.902 2.069 -4.258 1.00 55.42 H new ATOM 0 HA2 GLY A 47 -9.579 1.798 -1.983 1.00 64.52 H new ATOM 0 HA3 GLY A 47 -10.967 2.806 -1.624 1.00 64.52 H new ATOM 674 N ASP A 48 -11.315 -0.134 -3.105 1.00 61.45 N ATOM 675 CA ASP A 48 -12.027 -1.433 -3.192 1.00 34.33 C ATOM 676 C ASP A 48 -12.048 -2.172 -1.841 1.00 12.22 C ATOM 677 O ASP A 48 -13.084 -2.230 -1.172 1.00 52.10 O ATOM 678 CB ASP A 48 -11.356 -2.332 -4.274 1.00 22.21 C ATOM 679 CG ASP A 48 -11.182 -1.628 -5.629 1.00 64.24 C ATOM 680 OD1 ASP A 48 -10.245 -0.804 -5.763 1.00 72.13 O ATOM 681 OD2 ASP A 48 -11.977 -1.871 -6.546 1.00 22.50 O ATOM 0 H ASP A 48 -10.678 0.015 -3.888 1.00 61.45 H new ATOM 0 HA ASP A 48 -13.060 -1.224 -3.470 1.00 34.33 H new ATOM 0 HB2 ASP A 48 -10.380 -2.655 -3.913 1.00 22.21 H new ATOM 0 HB3 ASP A 48 -11.958 -3.230 -4.414 1.00 22.21 H new ATOM 686 N VAL A 49 -10.883 -2.709 -1.430 1.00 3.34 N ATOM 687 CA VAL A 49 -10.749 -3.427 -0.148 1.00 2.25 C ATOM 688 C VAL A 49 -9.967 -2.541 0.839 1.00 10.22 C ATOM 689 O VAL A 49 -8.732 -2.558 0.872 1.00 13.13 O ATOM 690 CB VAL A 49 -10.063 -4.841 -0.318 1.00 22.34 C ATOM 691 CG1 VAL A 49 -10.153 -5.672 0.994 1.00 74.14 C ATOM 692 CG2 VAL A 49 -10.682 -5.612 -1.516 1.00 73.05 C ATOM 0 H VAL A 49 -10.019 -2.659 -1.969 1.00 3.34 H new ATOM 0 HA VAL A 49 -11.746 -3.623 0.245 1.00 2.25 H new ATOM 0 HB VAL A 49 -9.006 -4.680 -0.531 1.00 22.34 H new ATOM 0 HG11 VAL A 49 -9.673 -6.639 0.846 1.00 74.14 H new ATOM 0 HG12 VAL A 49 -9.650 -5.137 1.799 1.00 74.14 H new ATOM 0 HG13 VAL A 49 -11.200 -5.823 1.258 1.00 74.14 H new ATOM 0 HG21 VAL A 49 -10.195 -6.582 -1.615 1.00 73.05 H new ATOM 0 HG22 VAL A 49 -11.748 -5.757 -1.343 1.00 73.05 H new ATOM 0 HG23 VAL A 49 -10.537 -5.039 -2.432 1.00 73.05 H new ATOM 702 N GLU A 50 -10.715 -1.729 1.611 1.00 51.35 N ATOM 703 CA GLU A 50 -10.148 -0.818 2.631 1.00 74.15 C ATOM 704 C GLU A 50 -9.659 -1.611 3.853 1.00 60.12 C ATOM 705 O GLU A 50 -8.847 -1.116 4.645 1.00 72.13 O ATOM 706 CB GLU A 50 -11.198 0.233 3.054 1.00 64.02 C ATOM 707 CG GLU A 50 -11.804 1.020 1.880 1.00 63.50 C ATOM 708 CD GLU A 50 -12.853 2.053 2.307 1.00 54.35 C ATOM 709 OE1 GLU A 50 -13.754 1.703 3.088 1.00 21.42 O ATOM 710 OE2 GLU A 50 -12.791 3.210 1.870 1.00 11.13 O ATOM 0 H GLU A 50 -11.732 -1.684 1.547 1.00 51.35 H new ATOM 0 HA GLU A 50 -9.294 -0.300 2.195 1.00 74.15 H new ATOM 0 HB2 GLU A 50 -12.001 -0.268 3.595 1.00 64.02 H new ATOM 0 HB3 GLU A 50 -10.735 0.935 3.748 1.00 64.02 H new ATOM 0 HG2 GLU A 50 -11.003 1.529 1.343 1.00 63.50 H new ATOM 0 HG3 GLU A 50 -12.261 0.319 1.181 1.00 63.50 H new ATOM 717 N GLU A 51 -10.195 -2.829 4.011 1.00 54.12 N ATOM 718 CA GLU A 51 -9.759 -3.799 5.026 1.00 54.52 C ATOM 719 C GLU A 51 -8.292 -4.223 4.790 1.00 21.23 C ATOM 720 O GLU A 51 -7.539 -4.446 5.739 1.00 62.24 O ATOM 721 CB GLU A 51 -10.701 -5.020 4.961 1.00 32.13 C ATOM 722 CG GLU A 51 -10.430 -6.120 6.004 1.00 52.42 C ATOM 723 CD GLU A 51 -11.330 -7.349 5.807 1.00 40.43 C ATOM 724 OE1 GLU A 51 -11.033 -8.173 4.924 1.00 20.44 O ATOM 725 OE2 GLU A 51 -12.365 -7.466 6.492 1.00 61.51 O ATOM 0 H GLU A 51 -10.957 -3.174 3.427 1.00 54.12 H new ATOM 0 HA GLU A 51 -9.807 -3.345 6.016 1.00 54.52 H new ATOM 0 HB2 GLU A 51 -11.727 -4.673 5.082 1.00 32.13 H new ATOM 0 HB3 GLU A 51 -10.629 -5.460 3.967 1.00 32.13 H new ATOM 0 HG2 GLU A 51 -9.385 -6.425 5.943 1.00 52.42 H new ATOM 0 HG3 GLU A 51 -10.586 -5.715 7.004 1.00 52.42 H new ATOM 732 N SER A 52 -7.901 -4.308 3.510 1.00 2.21 N ATOM 733 CA SER A 52 -6.530 -4.662 3.092 1.00 0.11 C ATOM 734 C SER A 52 -5.758 -3.413 2.622 1.00 11.32 C ATOM 735 O SER A 52 -4.744 -3.525 1.912 1.00 51.14 O ATOM 736 CB SER A 52 -6.595 -5.721 1.972 1.00 72.21 C ATOM 737 OG SER A 52 -7.294 -6.876 2.410 1.00 74.14 O ATOM 0 H SER A 52 -8.530 -4.132 2.727 1.00 2.21 H new ATOM 0 HA SER A 52 -5.994 -5.077 3.945 1.00 0.11 H new ATOM 0 HB2 SER A 52 -7.090 -5.301 1.097 1.00 72.21 H new ATOM 0 HB3 SER A 52 -5.586 -5.996 1.666 1.00 72.21 H new ATOM 0 HG SER A 52 -7.325 -7.534 1.685 1.00 74.14 H new ATOM 743 N MET A 53 -6.241 -2.227 3.042 1.00 45.33 N ATOM 744 CA MET A 53 -5.605 -0.952 2.714 1.00 72.12 C ATOM 745 C MET A 53 -4.368 -0.746 3.590 1.00 42.54 C ATOM 746 O MET A 53 -4.442 -0.818 4.822 1.00 55.03 O ATOM 747 CB MET A 53 -6.570 0.238 2.926 1.00 1.43 C ATOM 748 CG MET A 53 -6.008 1.591 2.462 1.00 63.30 C ATOM 749 SD MET A 53 -5.864 1.685 0.665 1.00 75.35 S ATOM 750 CE MET A 53 -7.577 1.571 0.164 1.00 1.42 C ATOM 0 H MET A 53 -7.080 -2.134 3.615 1.00 45.33 H new ATOM 0 HA MET A 53 -5.323 -0.988 1.662 1.00 72.12 H new ATOM 0 HB2 MET A 53 -7.498 0.039 2.390 1.00 1.43 H new ATOM 0 HB3 MET A 53 -6.821 0.305 3.985 1.00 1.43 H new ATOM 0 HG2 MET A 53 -6.656 2.393 2.816 1.00 63.30 H new ATOM 0 HG3 MET A 53 -5.028 1.750 2.913 1.00 63.30 H new ATOM 0 HE1 MET A 53 -7.696 2.010 -0.826 1.00 1.42 H new ATOM 0 HE2 MET A 53 -7.879 0.524 0.136 1.00 1.42 H new ATOM 0 HE3 MET A 53 -8.201 2.109 0.877 1.00 1.42 H new ATOM 760 N LEU A 54 -3.247 -0.513 2.930 1.00 53.40 N ATOM 761 CA LEU A 54 -2.019 -0.060 3.556 1.00 11.23 C ATOM 762 C LEU A 54 -2.035 1.474 3.595 1.00 73.52 C ATOM 763 O LEU A 54 -2.031 2.132 2.551 1.00 30.02 O ATOM 764 CB LEU A 54 -0.803 -0.559 2.753 1.00 32.42 C ATOM 765 CG LEU A 54 -0.658 -2.096 2.601 1.00 35.21 C ATOM 766 CD1 LEU A 54 0.593 -2.437 1.781 1.00 74.13 C ATOM 767 CD2 LEU A 54 -0.636 -2.796 3.976 1.00 33.34 C ATOM 0 H LEU A 54 -3.164 -0.637 1.921 1.00 53.40 H new ATOM 0 HA LEU A 54 -1.945 -0.457 4.569 1.00 11.23 H new ATOM 0 HB2 LEU A 54 -0.849 -0.120 1.756 1.00 32.42 H new ATOM 0 HB3 LEU A 54 0.100 -0.176 3.228 1.00 32.42 H new ATOM 0 HG LEU A 54 -1.530 -2.469 2.063 1.00 35.21 H new ATOM 0 HD11 LEU A 54 0.680 -3.519 1.684 1.00 74.13 H new ATOM 0 HD12 LEU A 54 0.512 -1.989 0.791 1.00 74.13 H new ATOM 0 HD13 LEU A 54 1.476 -2.046 2.285 1.00 74.13 H new ATOM 0 HD21 LEU A 54 -0.533 -3.872 3.835 1.00 33.34 H new ATOM 0 HD22 LEU A 54 0.206 -2.425 4.560 1.00 33.34 H new ATOM 0 HD23 LEU A 54 -1.565 -2.586 4.506 1.00 33.34 H new ATOM 779 N LEU A 55 -2.052 2.017 4.804 1.00 72.23 N ATOM 780 CA LEU A 55 -2.030 3.451 5.045 1.00 55.53 C ATOM 781 C LEU A 55 -0.577 3.805 5.398 1.00 51.30 C ATOM 782 O LEU A 55 -0.033 3.293 6.382 1.00 25.15 O ATOM 783 CB LEU A 55 -3.017 3.792 6.220 1.00 25.44 C ATOM 784 CG LEU A 55 -3.513 5.275 6.348 1.00 32.24 C ATOM 785 CD1 LEU A 55 -2.408 6.269 6.781 1.00 63.04 C ATOM 786 CD2 LEU A 55 -4.192 5.729 5.044 1.00 61.23 C ATOM 0 H LEU A 55 -2.082 1.463 5.660 1.00 72.23 H new ATOM 0 HA LEU A 55 -2.353 4.027 4.178 1.00 55.53 H new ATOM 0 HB2 LEU A 55 -3.894 3.153 6.118 1.00 25.44 H new ATOM 0 HB3 LEU A 55 -2.531 3.519 7.157 1.00 25.44 H new ATOM 0 HG LEU A 55 -4.245 5.285 7.156 1.00 32.24 H new ATOM 0 HD11 LEU A 55 -2.827 7.273 6.847 1.00 63.04 H new ATOM 0 HD12 LEU A 55 -2.015 5.975 7.754 1.00 63.04 H new ATOM 0 HD13 LEU A 55 -1.603 6.260 6.047 1.00 63.04 H new ATOM 0 HD21 LEU A 55 -4.530 6.760 5.150 1.00 61.23 H new ATOM 0 HD22 LEU A 55 -3.480 5.663 4.221 1.00 61.23 H new ATOM 0 HD23 LEU A 55 -5.047 5.086 4.836 1.00 61.23 H new ATOM 798 N CYS A 56 0.051 4.634 4.547 1.00 44.44 N ATOM 799 CA CYS A 56 1.401 5.157 4.790 1.00 33.13 C ATOM 800 C CYS A 56 1.378 6.072 6.023 1.00 31.20 C ATOM 801 O CYS A 56 0.861 7.191 5.955 1.00 53.45 O ATOM 802 CB CYS A 56 1.932 5.915 3.557 1.00 25.54 C ATOM 803 SG CYS A 56 3.582 6.641 3.820 1.00 21.55 S ATOM 0 H CYS A 56 -0.364 4.958 3.674 1.00 44.44 H new ATOM 0 HA CYS A 56 2.076 4.321 4.976 1.00 33.13 H new ATOM 0 HB2 CYS A 56 1.973 5.232 2.708 1.00 25.54 H new ATOM 0 HB3 CYS A 56 1.231 6.707 3.295 1.00 25.54 H new ATOM 0 HG CYS A 56 3.905 7.369 2.792 1.00 21.55 H new ATOM 808 N ASP A 57 1.919 5.564 7.149 1.00 74.35 N ATOM 809 CA ASP A 57 1.912 6.278 8.449 1.00 23.02 C ATOM 810 C ASP A 57 2.707 7.600 8.358 1.00 62.03 C ATOM 811 O ASP A 57 2.347 8.606 8.982 1.00 4.40 O ATOM 812 CB ASP A 57 2.491 5.369 9.561 1.00 63.13 C ATOM 813 CG ASP A 57 2.504 6.039 10.948 1.00 74.14 C ATOM 814 OD1 ASP A 57 1.431 6.168 11.566 1.00 0.43 O ATOM 815 OD2 ASP A 57 3.591 6.438 11.426 1.00 71.21 O ATOM 0 H ASP A 57 2.372 4.651 7.186 1.00 74.35 H new ATOM 0 HA ASP A 57 0.880 6.524 8.700 1.00 23.02 H new ATOM 0 HB2 ASP A 57 1.904 4.452 9.613 1.00 63.13 H new ATOM 0 HB3 ASP A 57 3.508 5.082 9.294 1.00 63.13 H new ATOM 820 N GLY A 58 3.768 7.579 7.525 1.00 53.13 N ATOM 821 CA GLY A 58 4.617 8.741 7.282 1.00 70.34 C ATOM 822 C GLY A 58 4.161 9.572 6.085 1.00 42.25 C ATOM 823 O GLY A 58 4.990 10.178 5.406 1.00 12.32 O ATOM 0 H GLY A 58 4.052 6.749 7.005 1.00 53.13 H new ATOM 0 HA2 GLY A 58 4.626 9.370 8.172 1.00 70.34 H new ATOM 0 HA3 GLY A 58 5.642 8.408 7.117 1.00 70.34 H new ATOM 827 N CYS A 59 2.840 9.552 5.795 1.00 51.42 N ATOM 828 CA CYS A 59 2.213 10.405 4.780 1.00 43.30 C ATOM 829 C CYS A 59 0.802 10.775 5.243 1.00 4.01 C ATOM 830 O CYS A 59 0.615 11.836 5.846 1.00 1.34 O ATOM 831 CB CYS A 59 2.175 9.708 3.402 1.00 22.11 C ATOM 832 SG CYS A 59 3.800 9.370 2.659 1.00 43.13 S ATOM 0 H CYS A 59 2.180 8.935 6.268 1.00 51.42 H new ATOM 0 HA CYS A 59 2.807 11.311 4.663 1.00 43.30 H new ATOM 0 HB2 CYS A 59 1.637 8.765 3.504 1.00 22.11 H new ATOM 0 HB3 CYS A 59 1.601 10.329 2.714 1.00 22.11 H new ATOM 0 HG CYS A 59 4.507 8.645 3.474 1.00 43.13 H new ATOM 837 N ASP A 60 -0.128 9.799 5.067 1.00 32.13 N ATOM 838 CA ASP A 60 -1.611 9.962 5.064 1.00 55.13 C ATOM 839 C ASP A 60 -2.191 9.048 3.967 1.00 60.04 C ATOM 840 O ASP A 60 -3.338 8.616 4.052 1.00 72.43 O ATOM 841 CB ASP A 60 -2.090 11.436 4.792 1.00 52.34 C ATOM 842 CG ASP A 60 -3.616 11.610 4.742 1.00 0.35 C ATOM 843 OD1 ASP A 60 -4.252 11.643 5.808 1.00 33.53 O ATOM 844 OD2 ASP A 60 -4.185 11.677 3.631 1.00 3.01 O ATOM 0 H ASP A 60 0.147 8.829 4.916 1.00 32.13 H new ATOM 0 HA ASP A 60 -1.965 9.697 6.060 1.00 55.13 H new ATOM 0 HB2 ASP A 60 -1.688 12.085 5.570 1.00 52.34 H new ATOM 0 HB3 ASP A 60 -1.667 11.773 3.846 1.00 52.34 H new ATOM 849 N ASP A 61 -1.359 8.739 2.956 1.00 2.13 N ATOM 850 CA ASP A 61 -1.823 8.202 1.661 1.00 34.43 C ATOM 851 C ASP A 61 -2.244 6.716 1.747 1.00 51.42 C ATOM 852 O ASP A 61 -1.535 5.893 2.342 1.00 32.02 O ATOM 853 CB ASP A 61 -0.714 8.414 0.574 1.00 3.04 C ATOM 854 CG ASP A 61 -1.267 8.710 -0.830 1.00 13.45 C ATOM 855 OD1 ASP A 61 -2.294 9.409 -0.937 1.00 14.11 O ATOM 856 OD2 ASP A 61 -0.657 8.303 -1.832 1.00 33.13 O ATOM 0 H ASP A 61 -0.347 8.854 3.012 1.00 2.13 H new ATOM 0 HA ASP A 61 -2.719 8.754 1.375 1.00 34.43 H new ATOM 0 HB2 ASP A 61 -0.070 9.238 0.882 1.00 3.04 H new ATOM 0 HB3 ASP A 61 -0.089 7.522 0.527 1.00 3.04 H new ATOM 861 N SER A 62 -3.408 6.402 1.150 1.00 31.13 N ATOM 862 CA SER A 62 -3.957 5.035 1.088 1.00 64.04 C ATOM 863 C SER A 62 -3.438 4.309 -0.167 1.00 70.24 C ATOM 864 O SER A 62 -3.379 4.895 -1.253 1.00 21.24 O ATOM 865 CB SER A 62 -5.500 5.086 1.084 1.00 15.53 C ATOM 866 OG SER A 62 -6.011 5.640 2.289 1.00 42.04 O ATOM 0 H SER A 62 -3.999 7.096 0.693 1.00 31.13 H new ATOM 0 HA SER A 62 -3.628 4.481 1.967 1.00 64.04 H new ATOM 0 HB2 SER A 62 -5.842 5.680 0.237 1.00 15.53 H new ATOM 0 HB3 SER A 62 -5.897 4.080 0.949 1.00 15.53 H new ATOM 0 HG SER A 62 -6.928 5.954 2.142 1.00 42.04 H new ATOM 872 N TYR A 63 -3.038 3.044 0.008 1.00 10.33 N ATOM 873 CA TYR A 63 -2.521 2.165 -1.062 1.00 65.33 C ATOM 874 C TYR A 63 -3.055 0.751 -0.826 1.00 45.03 C ATOM 875 O TYR A 63 -3.017 0.282 0.299 1.00 22.01 O ATOM 876 CB TYR A 63 -0.964 2.101 -1.047 1.00 73.33 C ATOM 877 CG TYR A 63 -0.231 3.413 -1.374 1.00 11.03 C ATOM 878 CD1 TYR A 63 0.033 3.769 -2.696 1.00 20.54 C ATOM 879 CD2 TYR A 63 0.216 4.272 -0.366 1.00 61.04 C ATOM 880 CE1 TYR A 63 0.714 4.923 -3.003 1.00 63.31 C ATOM 881 CE2 TYR A 63 0.908 5.426 -0.667 1.00 41.44 C ATOM 882 CZ TYR A 63 1.157 5.745 -1.989 1.00 72.11 C ATOM 883 OH TYR A 63 1.847 6.889 -2.298 1.00 64.21 O ATOM 0 H TYR A 63 -3.063 2.586 0.919 1.00 10.33 H new ATOM 0 HA TYR A 63 -2.846 2.566 -2.022 1.00 65.33 H new ATOM 0 HB2 TYR A 63 -0.644 1.765 -0.061 1.00 73.33 H new ATOM 0 HB3 TYR A 63 -0.645 1.342 -1.761 1.00 73.33 H new ATOM 0 HD1 TYR A 63 -0.304 3.125 -3.495 1.00 20.54 H new ATOM 0 HD2 TYR A 63 0.016 4.028 0.667 1.00 61.04 H new ATOM 0 HE1 TYR A 63 0.901 5.184 -4.034 1.00 63.31 H new ATOM 0 HE2 TYR A 63 1.253 6.076 0.124 1.00 41.44 H new ATOM 0 HH TYR A 63 1.245 7.660 -2.238 1.00 64.21 H new ATOM 893 N HIS A 64 -3.562 0.068 -1.868 1.00 32.11 N ATOM 894 CA HIS A 64 -3.815 -1.386 -1.786 1.00 25.35 C ATOM 895 C HIS A 64 -2.494 -2.143 -1.950 1.00 44.51 C ATOM 896 O HIS A 64 -1.609 -1.702 -2.686 1.00 42.03 O ATOM 897 CB HIS A 64 -4.801 -1.877 -2.874 1.00 60.03 C ATOM 898 CG HIS A 64 -6.224 -1.448 -2.694 1.00 60.44 C ATOM 899 ND1 HIS A 64 -6.972 -0.981 -3.752 1.00 45.00 N ATOM 900 CD2 HIS A 64 -6.996 -1.489 -1.586 1.00 50.33 C ATOM 901 CE1 HIS A 64 -8.172 -0.761 -3.258 1.00 33.12 C ATOM 902 NE2 HIS A 64 -8.234 -1.053 -1.955 1.00 11.24 N ATOM 0 H HIS A 64 -3.802 0.490 -2.765 1.00 32.11 H new ATOM 0 HA HIS A 64 -4.262 -1.580 -0.811 1.00 25.35 H new ATOM 0 HB2 HIS A 64 -4.452 -1.521 -3.843 1.00 60.03 H new ATOM 0 HB3 HIS A 64 -4.769 -2.966 -2.904 1.00 60.03 H new ATOM 0 HD1 HIS A 64 -6.662 -0.837 -4.713 1.00 45.00 H new ATOM 0 HD2 HIS A 64 -6.692 -1.806 -0.599 1.00 50.33 H new ATOM 0 HE1 HIS A 64 -9.006 -0.390 -3.835 1.00 33.12 H new ATOM 910 N THR A 65 -2.403 -3.295 -1.278 1.00 52.21 N ATOM 911 CA THR A 65 -1.281 -4.237 -1.406 1.00 51.31 C ATOM 912 C THR A 65 -1.082 -4.645 -2.887 1.00 0.52 C ATOM 913 O THR A 65 0.014 -4.541 -3.445 1.00 51.24 O ATOM 914 CB THR A 65 -1.567 -5.515 -0.547 1.00 61.43 C ATOM 915 OG1 THR A 65 -2.867 -6.024 -0.881 1.00 13.52 O ATOM 916 CG2 THR A 65 -1.506 -5.248 0.966 1.00 41.53 C ATOM 0 H THR A 65 -3.117 -3.606 -0.619 1.00 52.21 H new ATOM 0 HA THR A 65 -0.373 -3.750 -1.050 1.00 51.31 H new ATOM 0 HB THR A 65 -0.787 -6.240 -0.779 1.00 61.43 H new ATOM 0 HG1 THR A 65 -3.051 -6.825 -0.348 1.00 13.52 H new ATOM 0 HG21 THR A 65 -1.713 -6.171 1.507 1.00 41.53 H new ATOM 0 HG22 THR A 65 -0.513 -4.886 1.232 1.00 41.53 H new ATOM 0 HG23 THR A 65 -2.249 -4.497 1.233 1.00 41.53 H new ATOM 924 N PHE A 66 -2.205 -5.020 -3.514 1.00 1.45 N ATOM 925 CA PHE A 66 -2.265 -5.575 -4.884 1.00 64.14 C ATOM 926 C PHE A 66 -2.260 -4.486 -5.983 1.00 21.34 C ATOM 927 O PHE A 66 -2.250 -4.818 -7.173 1.00 11.20 O ATOM 928 CB PHE A 66 -3.516 -6.515 -5.016 1.00 32.24 C ATOM 929 CG PHE A 66 -4.805 -6.007 -4.344 1.00 71.23 C ATOM 930 CD1 PHE A 66 -5.650 -5.093 -4.978 1.00 31.11 C ATOM 931 CD2 PHE A 66 -5.167 -6.452 -3.065 1.00 13.25 C ATOM 932 CE1 PHE A 66 -6.803 -4.647 -4.359 1.00 61.41 C ATOM 933 CE2 PHE A 66 -6.320 -6.001 -2.450 1.00 41.11 C ATOM 934 CZ PHE A 66 -7.139 -5.099 -3.098 1.00 31.43 C ATOM 0 H PHE A 66 -3.123 -4.946 -3.076 1.00 1.45 H new ATOM 0 HA PHE A 66 -1.356 -6.155 -5.043 1.00 64.14 H new ATOM 0 HB2 PHE A 66 -3.718 -6.674 -6.075 1.00 32.24 H new ATOM 0 HB3 PHE A 66 -3.264 -7.486 -4.590 1.00 32.24 H new ATOM 0 HD1 PHE A 66 -5.400 -4.730 -5.964 1.00 31.11 H new ATOM 0 HD2 PHE A 66 -4.534 -7.160 -2.551 1.00 13.25 H new ATOM 0 HE1 PHE A 66 -7.445 -3.941 -4.865 1.00 61.41 H new ATOM 0 HE2 PHE A 66 -6.580 -6.354 -1.463 1.00 41.11 H new ATOM 0 HZ PHE A 66 -8.041 -4.747 -2.620 1.00 31.43 H new ATOM 944 N CYS A 67 -2.273 -3.192 -5.591 1.00 30.32 N ATOM 945 CA CYS A 67 -2.200 -2.056 -6.548 1.00 15.24 C ATOM 946 C CYS A 67 -0.774 -1.495 -6.649 1.00 21.34 C ATOM 947 O CYS A 67 -0.453 -0.760 -7.589 1.00 22.43 O ATOM 948 CB CYS A 67 -3.202 -0.961 -6.127 1.00 4.41 C ATOM 949 SG CYS A 67 -4.905 -1.585 -6.072 1.00 52.32 S ATOM 0 H CYS A 67 -2.334 -2.904 -4.614 1.00 30.32 H new ATOM 0 HA CYS A 67 -2.468 -2.419 -7.540 1.00 15.24 H new ATOM 0 HB2 CYS A 67 -2.926 -0.574 -5.146 1.00 4.41 H new ATOM 0 HB3 CYS A 67 -3.144 -0.127 -6.827 1.00 4.41 H new ATOM 0 HG CYS A 67 -5.719 -0.664 -6.496 1.00 52.32 H new ATOM 954 N LEU A 68 0.064 -1.828 -5.656 1.00 73.33 N ATOM 955 CA LEU A 68 1.481 -1.419 -5.615 1.00 12.15 C ATOM 956 C LEU A 68 2.314 -2.165 -6.672 1.00 32.34 C ATOM 957 O LEU A 68 1.864 -3.154 -7.249 1.00 32.43 O ATOM 958 CB LEU A 68 2.036 -1.682 -4.193 1.00 14.54 C ATOM 959 CG LEU A 68 1.449 -0.759 -3.078 1.00 62.21 C ATOM 960 CD1 LEU A 68 1.670 -1.353 -1.676 1.00 64.41 C ATOM 961 CD2 LEU A 68 2.018 0.680 -3.183 1.00 14.50 C ATOM 0 H LEU A 68 -0.221 -2.391 -4.854 1.00 73.33 H new ATOM 0 HA LEU A 68 1.550 -0.356 -5.847 1.00 12.15 H new ATOM 0 HB2 LEU A 68 1.837 -2.720 -3.927 1.00 14.54 H new ATOM 0 HB3 LEU A 68 3.119 -1.560 -4.213 1.00 14.54 H new ATOM 0 HG LEU A 68 0.372 -0.699 -3.236 1.00 62.21 H new ATOM 0 HD11 LEU A 68 1.248 -0.683 -0.926 1.00 64.41 H new ATOM 0 HD12 LEU A 68 1.180 -2.325 -1.611 1.00 64.41 H new ATOM 0 HD13 LEU A 68 2.738 -1.473 -1.496 1.00 64.41 H new ATOM 0 HD21 LEU A 68 1.591 1.299 -2.394 1.00 14.50 H new ATOM 0 HD22 LEU A 68 3.102 0.651 -3.075 1.00 14.50 H new ATOM 0 HD23 LEU A 68 1.761 1.103 -4.154 1.00 14.50 H new ATOM 973 N LEU A 69 3.524 -1.646 -6.942 1.00 3.53 N ATOM 974 CA LEU A 69 4.520 -2.300 -7.818 1.00 40.23 C ATOM 975 C LEU A 69 5.886 -2.342 -7.081 1.00 20.44 C ATOM 976 O LEU A 69 6.473 -1.285 -6.841 1.00 72.42 O ATOM 977 CB LEU A 69 4.634 -1.573 -9.191 1.00 62.32 C ATOM 978 CG LEU A 69 3.387 -1.682 -10.129 1.00 23.34 C ATOM 979 CD1 LEU A 69 3.607 -0.897 -11.432 1.00 25.30 C ATOM 980 CD2 LEU A 69 3.027 -3.158 -10.428 1.00 1.53 C ATOM 0 H LEU A 69 3.843 -0.757 -6.558 1.00 3.53 H new ATOM 0 HA LEU A 69 4.197 -3.319 -8.032 1.00 40.23 H new ATOM 0 HB2 LEU A 69 4.833 -0.518 -9.006 1.00 62.32 H new ATOM 0 HB3 LEU A 69 5.499 -1.973 -9.721 1.00 62.32 H new ATOM 0 HG LEU A 69 2.542 -1.237 -9.603 1.00 23.34 H new ATOM 0 HD11 LEU A 69 2.725 -0.990 -12.066 1.00 25.30 H new ATOM 0 HD12 LEU A 69 3.778 0.154 -11.199 1.00 25.30 H new ATOM 0 HD13 LEU A 69 4.474 -1.298 -11.956 1.00 25.30 H new ATOM 0 HD21 LEU A 69 2.156 -3.195 -11.082 1.00 1.53 H new ATOM 0 HD22 LEU A 69 3.870 -3.646 -10.918 1.00 1.53 H new ATOM 0 HD23 LEU A 69 2.802 -3.674 -9.495 1.00 1.53 H new ATOM 992 N PRO A 70 6.408 -3.547 -6.666 1.00 70.23 N ATOM 993 CA PRO A 70 5.755 -4.869 -6.867 1.00 33.12 C ATOM 994 C PRO A 70 4.543 -5.080 -5.911 1.00 43.12 C ATOM 995 O PRO A 70 4.587 -4.632 -4.754 1.00 13.51 O ATOM 996 CB PRO A 70 6.907 -5.872 -6.570 1.00 21.53 C ATOM 997 CG PRO A 70 7.778 -5.157 -5.579 1.00 62.43 C ATOM 998 CD PRO A 70 7.712 -3.688 -5.962 1.00 14.42 C ATOM 0 HA PRO A 70 5.329 -4.984 -7.864 1.00 33.12 H new ATOM 0 HB2 PRO A 70 6.524 -6.807 -6.161 1.00 21.53 H new ATOM 0 HB3 PRO A 70 7.459 -6.123 -7.476 1.00 21.53 H new ATOM 0 HG2 PRO A 70 7.422 -5.313 -4.560 1.00 62.43 H new ATOM 0 HG3 PRO A 70 8.803 -5.527 -5.619 1.00 62.43 H new ATOM 0 HD2 PRO A 70 7.760 -3.046 -5.083 1.00 14.42 H new ATOM 0 HD3 PRO A 70 8.544 -3.408 -6.608 1.00 14.42 H new ATOM 1006 N PRO A 71 3.422 -5.716 -6.403 1.00 42.14 N ATOM 1007 CA PRO A 71 2.226 -5.987 -5.572 1.00 45.44 C ATOM 1008 C PRO A 71 2.573 -6.895 -4.377 1.00 71.31 C ATOM 1009 O PRO A 71 3.181 -7.958 -4.550 1.00 22.13 O ATOM 1010 CB PRO A 71 1.235 -6.674 -6.555 1.00 13.32 C ATOM 1011 CG PRO A 71 1.732 -6.329 -7.927 1.00 33.15 C ATOM 1012 CD PRO A 71 3.235 -6.213 -7.793 1.00 43.23 C ATOM 0 HA PRO A 71 1.805 -5.085 -5.128 1.00 45.44 H new ATOM 0 HB2 PRO A 71 1.216 -7.753 -6.404 1.00 13.32 H new ATOM 0 HB3 PRO A 71 0.218 -6.313 -6.403 1.00 13.32 H new ATOM 0 HG2 PRO A 71 1.460 -7.100 -8.648 1.00 33.15 H new ATOM 0 HG3 PRO A 71 1.296 -5.394 -8.279 1.00 33.15 H new ATOM 0 HD2 PRO A 71 3.727 -7.174 -7.945 1.00 43.23 H new ATOM 0 HD3 PRO A 71 3.651 -5.522 -8.526 1.00 43.23 H new ATOM 1020 N LEU A 72 2.207 -6.447 -3.172 1.00 60.20 N ATOM 1021 CA LEU A 72 2.511 -7.152 -1.926 1.00 53.20 C ATOM 1022 C LEU A 72 1.480 -8.271 -1.697 1.00 51.21 C ATOM 1023 O LEU A 72 0.352 -8.004 -1.276 1.00 45.23 O ATOM 1024 CB LEU A 72 2.532 -6.144 -0.735 1.00 31.52 C ATOM 1025 CG LEU A 72 3.513 -4.933 -0.899 1.00 73.41 C ATOM 1026 CD1 LEU A 72 3.504 -4.011 0.333 1.00 71.42 C ATOM 1027 CD2 LEU A 72 4.947 -5.406 -1.220 1.00 13.22 C ATOM 0 H LEU A 72 1.688 -5.580 -3.034 1.00 60.20 H new ATOM 0 HA LEU A 72 3.498 -7.609 -1.995 1.00 53.20 H new ATOM 0 HB2 LEU A 72 1.524 -5.756 -0.591 1.00 31.52 H new ATOM 0 HB3 LEU A 72 2.798 -6.685 0.173 1.00 31.52 H new ATOM 0 HG LEU A 72 3.152 -4.350 -1.746 1.00 73.41 H new ATOM 0 HD11 LEU A 72 4.198 -3.186 0.175 1.00 71.42 H new ATOM 0 HD12 LEU A 72 2.499 -3.616 0.485 1.00 71.42 H new ATOM 0 HD13 LEU A 72 3.808 -4.577 1.213 1.00 71.42 H new ATOM 0 HD21 LEU A 72 5.600 -4.540 -1.327 1.00 13.22 H new ATOM 0 HD22 LEU A 72 5.312 -6.038 -0.410 1.00 13.22 H new ATOM 0 HD23 LEU A 72 4.943 -5.975 -2.150 1.00 13.22 H new ATOM 1039 N THR A 73 1.870 -9.517 -2.027 1.00 61.44 N ATOM 1040 CA THR A 73 1.029 -10.719 -1.834 1.00 50.12 C ATOM 1041 C THR A 73 0.755 -10.965 -0.328 1.00 20.21 C ATOM 1042 O THR A 73 -0.260 -11.558 0.052 1.00 43.22 O ATOM 1043 CB THR A 73 1.725 -11.974 -2.466 1.00 34.43 C ATOM 1044 OG1 THR A 73 2.195 -11.648 -3.783 1.00 52.13 O ATOM 1045 CG2 THR A 73 0.778 -13.189 -2.562 1.00 2.04 C ATOM 0 H THR A 73 2.781 -9.721 -2.437 1.00 61.44 H new ATOM 0 HA THR A 73 0.075 -10.552 -2.334 1.00 50.12 H new ATOM 0 HB THR A 73 2.553 -12.247 -1.812 1.00 34.43 H new ATOM 0 HG1 THR A 73 2.632 -12.432 -4.178 1.00 52.13 H new ATOM 0 HG21 THR A 73 1.310 -14.030 -3.006 1.00 2.04 H new ATOM 0 HG22 THR A 73 0.435 -13.463 -1.564 1.00 2.04 H new ATOM 0 HG23 THR A 73 -0.080 -12.933 -3.183 1.00 2.04 H new ATOM 1053 N SER A 74 1.681 -10.480 0.515 1.00 73.34 N ATOM 1054 CA SER A 74 1.581 -10.546 1.975 1.00 64.23 C ATOM 1055 C SER A 74 1.360 -9.128 2.524 1.00 4.15 C ATOM 1056 O SER A 74 2.041 -8.183 2.103 1.00 4.01 O ATOM 1057 CB SER A 74 2.864 -11.170 2.558 1.00 70.51 C ATOM 1058 OG SER A 74 3.141 -12.425 1.953 1.00 62.12 O ATOM 0 H SER A 74 2.534 -10.024 0.191 1.00 73.34 H new ATOM 0 HA SER A 74 0.738 -11.173 2.266 1.00 64.23 H new ATOM 0 HB2 SER A 74 3.705 -10.494 2.402 1.00 70.51 H new ATOM 0 HB3 SER A 74 2.753 -11.298 3.635 1.00 70.51 H new ATOM 0 HG SER A 74 3.960 -12.800 2.338 1.00 62.12 H new ATOM 1064 N ILE A 75 0.385 -8.993 3.430 1.00 11.42 N ATOM 1065 CA ILE A 75 0.082 -7.722 4.096 1.00 45.45 C ATOM 1066 C ILE A 75 1.040 -7.538 5.298 1.00 25.54 C ATOM 1067 O ILE A 75 1.129 -8.440 6.141 1.00 43.23 O ATOM 1068 CB ILE A 75 -1.420 -7.664 4.595 1.00 32.35 C ATOM 1069 CG1 ILE A 75 -2.398 -8.005 3.426 1.00 55.04 C ATOM 1070 CG2 ILE A 75 -1.751 -6.275 5.218 1.00 75.45 C ATOM 1071 CD1 ILE A 75 -3.873 -8.031 3.809 1.00 21.51 C ATOM 0 H ILE A 75 -0.217 -9.763 3.722 1.00 11.42 H new ATOM 0 HA ILE A 75 0.221 -6.917 3.374 1.00 45.45 H new ATOM 0 HB ILE A 75 -1.549 -8.413 5.376 1.00 32.35 H new ATOM 0 HG12 ILE A 75 -2.257 -7.274 2.629 1.00 55.04 H new ATOM 0 HG13 ILE A 75 -2.127 -8.978 3.017 1.00 55.04 H new ATOM 0 HG21 ILE A 75 -2.789 -6.264 5.552 1.00 75.45 H new ATOM 0 HG22 ILE A 75 -1.094 -6.092 6.068 1.00 75.45 H new ATOM 0 HG23 ILE A 75 -1.602 -5.496 4.470 1.00 75.45 H new ATOM 0 HD11 ILE A 75 -4.472 -8.276 2.932 1.00 21.51 H new ATOM 0 HD12 ILE A 75 -4.035 -8.783 4.581 1.00 21.51 H new ATOM 0 HD13 ILE A 75 -4.168 -7.052 4.188 1.00 21.51 H new ATOM 1083 N PRO A 76 1.811 -6.401 5.364 1.00 30.53 N ATOM 1084 CA PRO A 76 2.563 -6.016 6.582 1.00 24.22 C ATOM 1085 C PRO A 76 1.607 -5.788 7.762 1.00 32.21 C ATOM 1086 O PRO A 76 0.515 -5.228 7.567 1.00 23.24 O ATOM 1087 CB PRO A 76 3.292 -4.705 6.183 1.00 64.33 C ATOM 1088 CG PRO A 76 3.272 -4.685 4.685 1.00 23.14 C ATOM 1089 CD PRO A 76 2.026 -5.433 4.264 1.00 53.13 C ATOM 0 HA PRO A 76 3.259 -6.789 6.909 1.00 24.22 H new ATOM 0 HB2 PRO A 76 2.786 -3.832 6.595 1.00 64.33 H new ATOM 0 HB3 PRO A 76 4.313 -4.691 6.563 1.00 64.33 H new ATOM 0 HG2 PRO A 76 3.256 -3.661 4.311 1.00 23.14 H new ATOM 0 HG3 PRO A 76 4.165 -5.159 4.278 1.00 23.14 H new ATOM 0 HD2 PRO A 76 1.175 -4.761 4.149 1.00 53.13 H new ATOM 0 HD3 PRO A 76 2.165 -5.937 3.308 1.00 53.13 H new ATOM 1097 N LYS A 77 2.013 -6.230 8.966 1.00 20.12 N ATOM 1098 CA LYS A 77 1.173 -6.139 10.168 1.00 45.31 C ATOM 1099 C LYS A 77 0.850 -4.653 10.514 1.00 60.44 C ATOM 1100 O LYS A 77 1.694 -3.899 10.998 1.00 22.02 O ATOM 1101 CB LYS A 77 1.811 -6.952 11.361 1.00 63.15 C ATOM 1102 CG LYS A 77 3.275 -6.573 11.773 1.00 21.22 C ATOM 1103 CD LYS A 77 3.359 -5.498 12.899 1.00 74.33 C ATOM 1104 CE LYS A 77 4.757 -4.896 13.061 1.00 13.54 C ATOM 1105 NZ LYS A 77 4.759 -3.717 13.966 1.00 73.12 N ATOM 0 H LYS A 77 2.925 -6.656 9.130 1.00 20.12 H new ATOM 0 HA LYS A 77 0.210 -6.610 9.968 1.00 45.31 H new ATOM 0 HB2 LYS A 77 1.171 -6.832 12.235 1.00 63.15 H new ATOM 0 HB3 LYS A 77 1.795 -8.010 11.098 1.00 63.15 H new ATOM 0 HG2 LYS A 77 3.793 -7.473 12.105 1.00 21.22 H new ATOM 0 HG3 LYS A 77 3.805 -6.206 10.894 1.00 21.22 H new ATOM 0 HD2 LYS A 77 2.650 -4.699 12.682 1.00 74.33 H new ATOM 0 HD3 LYS A 77 3.053 -5.947 13.844 1.00 74.33 H new ATOM 0 HE2 LYS A 77 5.434 -5.655 13.454 1.00 13.54 H new ATOM 0 HE3 LYS A 77 5.140 -4.602 12.084 1.00 13.54 H new ATOM 0 HZ1 LYS A 77 5.726 -3.342 14.046 1.00 73.12 H new ATOM 0 HZ2 LYS A 77 4.134 -2.981 13.579 1.00 73.12 H new ATOM 0 HZ3 LYS A 77 4.419 -4.001 14.907 1.00 73.12 H new ATOM 1119 N GLY A 78 -0.338 -4.210 10.080 1.00 52.13 N ATOM 1120 CA GLY A 78 -0.959 -2.981 10.570 1.00 71.53 C ATOM 1121 C GLY A 78 -0.455 -1.721 9.879 1.00 3.51 C ATOM 1122 O GLY A 78 -1.138 -1.176 9.013 1.00 33.55 O ATOM 0 H GLY A 78 -0.893 -4.698 9.377 1.00 52.13 H new ATOM 0 HA2 GLY A 78 -2.038 -3.051 10.435 1.00 71.53 H new ATOM 0 HA3 GLY A 78 -0.777 -2.895 11.641 1.00 71.53 H new ATOM 1126 N GLU A 79 0.757 -1.261 10.253 1.00 45.30 N ATOM 1127 CA GLU A 79 1.337 0.017 9.781 1.00 33.21 C ATOM 1128 C GLU A 79 2.475 -0.237 8.766 1.00 24.12 C ATOM 1129 O GLU A 79 3.462 -0.911 9.074 1.00 22.32 O ATOM 1130 CB GLU A 79 1.827 0.845 11.002 1.00 51.20 C ATOM 1131 CG GLU A 79 0.691 1.232 11.975 1.00 3.22 C ATOM 1132 CD GLU A 79 1.176 1.990 13.221 1.00 61.00 C ATOM 1133 OE1 GLU A 79 1.612 1.335 14.188 1.00 73.41 O ATOM 1134 OE2 GLU A 79 1.132 3.239 13.239 1.00 14.05 O ATOM 0 H GLU A 79 1.366 -1.768 10.895 1.00 45.30 H new ATOM 0 HA GLU A 79 0.571 0.592 9.261 1.00 33.21 H new ATOM 0 HB2 GLU A 79 2.579 0.271 11.543 1.00 51.20 H new ATOM 0 HB3 GLU A 79 2.314 1.752 10.645 1.00 51.20 H new ATOM 0 HG2 GLU A 79 -0.035 1.849 11.445 1.00 3.22 H new ATOM 0 HG3 GLU A 79 0.171 0.328 12.290 1.00 3.22 H new ATOM 1141 N TRP A 80 2.289 0.292 7.554 1.00 13.01 N ATOM 1142 CA TRP A 80 3.240 0.214 6.439 1.00 42.52 C ATOM 1143 C TRP A 80 3.615 1.638 5.984 1.00 2.13 C ATOM 1144 O TRP A 80 2.855 2.590 6.212 1.00 71.34 O ATOM 1145 CB TRP A 80 2.575 -0.619 5.310 1.00 32.02 C ATOM 1146 CG TRP A 80 3.305 -0.661 3.987 1.00 22.11 C ATOM 1147 CD1 TRP A 80 4.338 -1.483 3.622 1.00 52.02 C ATOM 1148 CD2 TRP A 80 3.033 0.163 2.851 1.00 54.34 C ATOM 1149 NE1 TRP A 80 4.687 -1.242 2.319 1.00 62.13 N ATOM 1150 CE2 TRP A 80 3.906 -0.229 1.829 1.00 44.13 C ATOM 1151 CE3 TRP A 80 2.124 1.195 2.614 1.00 15.12 C ATOM 1152 CZ2 TRP A 80 3.895 0.372 0.578 1.00 13.52 C ATOM 1153 CZ3 TRP A 80 2.106 1.792 1.377 1.00 32.54 C ATOM 1154 CH2 TRP A 80 2.988 1.380 0.369 1.00 61.10 C ATOM 0 H TRP A 80 1.441 0.805 7.312 1.00 13.01 H new ATOM 0 HA TRP A 80 4.168 -0.277 6.732 1.00 42.52 H new ATOM 0 HB2 TRP A 80 2.454 -1.642 5.666 1.00 32.02 H new ATOM 0 HB3 TRP A 80 1.575 -0.222 5.136 1.00 32.02 H new ATOM 0 HD1 TRP A 80 4.808 -2.212 4.265 1.00 52.02 H new ATOM 0 HE1 TRP A 80 5.411 -1.737 1.798 1.00 62.13 H new ATOM 0 HE3 TRP A 80 1.446 1.519 3.390 1.00 15.12 H new ATOM 0 HZ2 TRP A 80 4.574 0.058 -0.201 1.00 13.52 H new ATOM 0 HZ3 TRP A 80 1.404 2.588 1.179 1.00 32.54 H new ATOM 0 HH2 TRP A 80 2.953 1.867 -0.594 1.00 61.10 H new ATOM 1165 N LEU A 81 4.800 1.782 5.363 1.00 11.42 N ATOM 1166 CA LEU A 81 5.295 3.065 4.823 1.00 25.51 C ATOM 1167 C LEU A 81 5.417 2.983 3.299 1.00 53.31 C ATOM 1168 O LEU A 81 5.922 1.986 2.772 1.00 41.32 O ATOM 1169 CB LEU A 81 6.668 3.426 5.438 1.00 4.23 C ATOM 1170 CG LEU A 81 6.681 3.690 6.971 1.00 33.41 C ATOM 1171 CD1 LEU A 81 8.088 4.070 7.460 1.00 60.12 C ATOM 1172 CD2 LEU A 81 5.645 4.763 7.361 1.00 64.24 C ATOM 0 H LEU A 81 5.447 1.006 5.220 1.00 11.42 H new ATOM 0 HA LEU A 81 4.580 3.844 5.086 1.00 25.51 H new ATOM 0 HB2 LEU A 81 7.364 2.615 5.223 1.00 4.23 H new ATOM 0 HB3 LEU A 81 7.048 4.314 4.933 1.00 4.23 H new ATOM 0 HG LEU A 81 6.399 2.762 7.468 1.00 33.41 H new ATOM 0 HD11 LEU A 81 8.064 4.248 8.535 1.00 60.12 H new ATOM 0 HD12 LEU A 81 8.781 3.257 7.242 1.00 60.12 H new ATOM 0 HD13 LEU A 81 8.419 4.975 6.950 1.00 60.12 H new ATOM 0 HD21 LEU A 81 5.678 4.926 8.438 1.00 64.24 H new ATOM 0 HD22 LEU A 81 5.876 5.696 6.846 1.00 64.24 H new ATOM 0 HD23 LEU A 81 4.648 4.427 7.075 1.00 64.24 H new ATOM 1184 N CYS A 82 4.968 4.049 2.605 1.00 60.33 N ATOM 1185 CA CYS A 82 5.057 4.162 1.136 1.00 50.40 C ATOM 1186 C CYS A 82 6.531 4.087 0.652 1.00 53.21 C ATOM 1187 O CYS A 82 7.436 4.418 1.424 1.00 55.12 O ATOM 1188 CB CYS A 82 4.407 5.480 0.654 1.00 44.14 C ATOM 1189 SG CYS A 82 5.226 6.972 1.252 1.00 73.25 S ATOM 0 H CYS A 82 4.533 4.857 3.049 1.00 60.33 H new ATOM 0 HA CYS A 82 4.515 3.320 0.705 1.00 50.40 H new ATOM 0 HB2 CYS A 82 4.404 5.493 -0.436 1.00 44.14 H new ATOM 0 HB3 CYS A 82 3.366 5.497 0.976 1.00 44.14 H new ATOM 0 HG CYS A 82 5.346 6.913 2.545 1.00 73.25 H new ATOM 1194 N PRO A 83 6.789 3.643 -0.627 1.00 41.44 N ATOM 1195 CA PRO A 83 8.149 3.673 -1.253 1.00 43.23 C ATOM 1196 C PRO A 83 8.856 5.043 -1.134 1.00 3.53 C ATOM 1197 O PRO A 83 10.078 5.105 -1.110 1.00 51.43 O ATOM 1198 CB PRO A 83 7.858 3.314 -2.731 1.00 41.55 C ATOM 1199 CG PRO A 83 6.643 2.431 -2.651 1.00 30.40 C ATOM 1200 CD PRO A 83 5.793 3.017 -1.543 1.00 30.42 C ATOM 0 HA PRO A 83 8.838 2.989 -0.757 1.00 43.23 H new ATOM 0 HB2 PRO A 83 7.667 4.205 -3.329 1.00 41.55 H new ATOM 0 HB3 PRO A 83 8.700 2.796 -3.190 1.00 41.55 H new ATOM 0 HG2 PRO A 83 6.102 2.420 -3.597 1.00 30.40 H new ATOM 0 HG3 PRO A 83 6.920 1.400 -2.430 1.00 30.40 H new ATOM 0 HD2 PRO A 83 5.085 3.752 -1.927 1.00 30.42 H new ATOM 0 HD3 PRO A 83 5.210 2.248 -1.036 1.00 30.42 H new ATOM 1208 N ARG A 84 8.070 6.126 -1.028 1.00 12.33 N ATOM 1209 CA ARG A 84 8.604 7.498 -0.862 1.00 3.43 C ATOM 1210 C ARG A 84 9.113 7.741 0.581 1.00 0.23 C ATOM 1211 O ARG A 84 10.005 8.549 0.767 1.00 2.14 O ATOM 1212 CB ARG A 84 7.546 8.577 -1.272 1.00 12.15 C ATOM 1213 CG ARG A 84 7.419 8.853 -2.796 1.00 63.41 C ATOM 1214 CD ARG A 84 7.075 7.598 -3.619 1.00 74.30 C ATOM 1215 NE ARG A 84 6.928 7.905 -5.055 1.00 53.52 N ATOM 1216 CZ ARG A 84 7.690 7.402 -6.043 1.00 31.41 C ATOM 1217 NH1 ARG A 84 8.680 6.547 -5.783 1.00 51.11 N ATOM 1218 NH2 ARG A 84 7.430 7.747 -7.297 1.00 71.51 N ATOM 0 H ARG A 84 7.051 6.082 -1.054 1.00 12.33 H new ATOM 0 HA ARG A 84 9.457 7.595 -1.534 1.00 3.43 H new ATOM 0 HB2 ARG A 84 6.572 8.265 -0.896 1.00 12.15 H new ATOM 0 HB3 ARG A 84 7.796 9.513 -0.772 1.00 12.15 H new ATOM 0 HG2 ARG A 84 6.649 9.607 -2.958 1.00 63.41 H new ATOM 0 HG3 ARG A 84 8.357 9.272 -3.161 1.00 63.41 H new ATOM 0 HD2 ARG A 84 7.857 6.851 -3.486 1.00 74.30 H new ATOM 0 HD3 ARG A 84 6.149 7.161 -3.245 1.00 74.30 H new ATOM 0 HE ARG A 84 6.186 8.553 -5.321 1.00 53.52 H new ATOM 0 HH11 ARG A 84 8.870 6.264 -4.822 1.00 51.11 H new ATOM 0 HH12 ARG A 84 9.247 6.176 -6.545 1.00 51.11 H new ATOM 0 HH21 ARG A 84 6.661 8.385 -7.501 1.00 71.51 H new ATOM 0 HH22 ARG A 84 7.999 7.374 -8.057 1.00 71.51 H new ATOM 1232 N CYS A 85 8.536 7.043 1.585 1.00 22.50 N ATOM 1233 CA CYS A 85 9.015 7.101 2.974 1.00 51.35 C ATOM 1234 C CYS A 85 10.255 6.199 3.150 1.00 70.41 C ATOM 1235 O CYS A 85 11.191 6.561 3.864 1.00 31.45 O ATOM 1236 CB CYS A 85 7.896 6.676 3.942 1.00 44.24 C ATOM 1237 SG CYS A 85 6.412 7.722 3.834 1.00 74.34 S ATOM 0 H CYS A 85 7.732 6.430 1.451 1.00 22.50 H new ATOM 0 HA CYS A 85 9.299 8.128 3.204 1.00 51.35 H new ATOM 0 HB2 CYS A 85 7.619 5.642 3.734 1.00 44.24 H new ATOM 0 HB3 CYS A 85 8.278 6.704 4.962 1.00 44.24 H new ATOM 0 HG CYS A 85 5.377 7.051 4.244 1.00 74.34 H new ATOM 1242 N VAL A 86 10.240 5.022 2.468 1.00 0.12 N ATOM 1243 CA VAL A 86 11.321 4.005 2.532 1.00 2.12 C ATOM 1244 C VAL A 86 12.604 4.503 1.823 1.00 31.55 C ATOM 1245 O VAL A 86 13.717 4.352 2.344 1.00 34.35 O ATOM 1246 CB VAL A 86 10.837 2.633 1.907 1.00 60.20 C ATOM 1247 CG1 VAL A 86 11.938 1.546 1.989 1.00 14.32 C ATOM 1248 CG2 VAL A 86 9.540 2.146 2.606 1.00 21.34 C ATOM 0 H VAL A 86 9.471 4.752 1.855 1.00 0.12 H new ATOM 0 HA VAL A 86 11.561 3.841 3.583 1.00 2.12 H new ATOM 0 HB VAL A 86 10.625 2.808 0.852 1.00 60.20 H new ATOM 0 HG11 VAL A 86 11.568 0.619 1.550 1.00 14.32 H new ATOM 0 HG12 VAL A 86 12.820 1.880 1.442 1.00 14.32 H new ATOM 0 HG13 VAL A 86 12.202 1.373 3.032 1.00 14.32 H new ATOM 0 HG21 VAL A 86 9.221 1.202 2.164 1.00 21.34 H new ATOM 0 HG22 VAL A 86 9.732 2.003 3.669 1.00 21.34 H new ATOM 0 HG23 VAL A 86 8.755 2.891 2.476 1.00 21.34 H new ATOM 1258 N VAL A 87 12.435 5.096 0.630 1.00 52.55 N ATOM 1259 CA VAL A 87 13.548 5.721 -0.127 1.00 45.23 C ATOM 1260 C VAL A 87 13.851 7.131 0.428 1.00 3.50 C ATOM 1261 O VAL A 87 14.949 7.647 0.221 1.00 33.45 O ATOM 1262 CB VAL A 87 13.229 5.779 -1.681 1.00 1.41 C ATOM 1263 CG1 VAL A 87 14.353 6.454 -2.517 1.00 32.12 C ATOM 1264 CG2 VAL A 87 12.925 4.365 -2.236 1.00 55.22 C ATOM 0 H VAL A 87 11.532 5.159 0.160 1.00 52.55 H new ATOM 0 HA VAL A 87 14.435 5.101 0.002 1.00 45.23 H new ATOM 0 HB VAL A 87 12.343 6.406 -1.782 1.00 1.41 H new ATOM 0 HG11 VAL A 87 14.070 6.460 -3.570 1.00 32.12 H new ATOM 0 HG12 VAL A 87 14.496 7.479 -2.174 1.00 32.12 H new ATOM 0 HG13 VAL A 87 15.282 5.897 -2.394 1.00 32.12 H new ATOM 0 HG21 VAL A 87 12.710 4.431 -3.302 1.00 55.22 H new ATOM 0 HG22 VAL A 87 13.789 3.719 -2.080 1.00 55.22 H new ATOM 0 HG23 VAL A 87 12.062 3.948 -1.717 1.00 55.22 H new