USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 259 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 46 CYS SG : rot -92:sc= -8.51! USER MOD Set 1.2: A 49 CYS SG : rot -176:sc= -4.39! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -3.71! C(o=-18!,f=-17!) USER MOD Set 1.4: A 66 HIS : no HD1:sc= -1.32! C(o=-18!,f=-26!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.278 X(o=-0.28,f=0.041) USER MOD Single : A 35 LYS NZ :NH3+ -170:sc= -0.0103 (180deg=-0.141) USER MOD Single : A 37 SER OG : rot 76:sc= 0.121 USER MOD Single : A 45 HIS : no HE2:sc= 0.571 K(o=0.57,f=-1.8!) USER MOD Single : A 47 ASN : amide:sc= -0.326 K(o=-0.33,f=-1.9!) USER MOD Single : A 48 GLN : amide:sc= -0.557 K(o=-0.56,f=0) USER MOD Single : A 52 SER OG : rot 34:sc= 0.0494 USER MOD Single : A 54 THR OG1 : rot -20:sc= 0.0986 USER MOD Single : A 55 GLN : amide:sc= -0.169 X(o=-0.17,f=-0.3) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 ASN : amide:sc= -1.62! C(o=-1.6!,f=-4.6!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 434 N VAL A 30 -30.984 -1.265 -26.313 1.00 72.23 N ATOM 435 CA VAL A 30 -30.284 -2.302 -27.100 1.00 15.23 C ATOM 436 C VAL A 30 -28.764 -2.308 -26.811 1.00 34.24 C ATOM 437 O VAL A 30 -28.128 -3.359 -26.843 1.00 45.21 O ATOM 438 CB VAL A 30 -30.544 -2.116 -28.647 1.00 53.14 C ATOM 439 CG1 VAL A 30 -29.985 -0.774 -29.186 1.00 64.41 C ATOM 440 CG2 VAL A 30 -30.005 -3.319 -29.451 1.00 24.01 C ATOM 0 HA VAL A 30 -30.691 -3.265 -26.793 1.00 15.23 H new ATOM 0 HB VAL A 30 -31.625 -2.077 -28.784 1.00 53.14 H new ATOM 0 HG11 VAL A 30 -30.190 -0.697 -30.254 1.00 64.41 H new ATOM 0 HG12 VAL A 30 -30.463 0.055 -28.664 1.00 64.41 H new ATOM 0 HG13 VAL A 30 -28.908 -0.735 -29.020 1.00 64.41 H new ATOM 0 HG21 VAL A 30 -30.198 -3.163 -30.512 1.00 24.01 H new ATOM 0 HG22 VAL A 30 -28.932 -3.414 -29.288 1.00 24.01 H new ATOM 0 HG23 VAL A 30 -30.504 -4.230 -29.121 1.00 24.01 H new ATOM 450 N LEU A 31 -28.221 -1.120 -26.483 1.00 33.00 N ATOM 451 CA LEU A 31 -26.814 -0.950 -26.095 1.00 21.02 C ATOM 452 C LEU A 31 -26.514 -1.787 -24.830 1.00 63.22 C ATOM 453 O LEU A 31 -25.601 -2.605 -24.831 1.00 43.40 O ATOM 454 CB LEU A 31 -26.504 0.558 -25.860 1.00 40.24 C ATOM 455 CG LEU A 31 -26.819 1.517 -27.053 1.00 34.53 C ATOM 456 CD1 LEU A 31 -26.479 2.981 -26.710 1.00 24.32 C ATOM 457 CD2 LEU A 31 -26.102 1.061 -28.337 1.00 21.03 C ATOM 0 H LEU A 31 -28.752 -0.249 -26.481 1.00 33.00 H new ATOM 0 HA LEU A 31 -26.170 -1.305 -26.899 1.00 21.02 H new ATOM 0 HB2 LEU A 31 -27.070 0.894 -24.991 1.00 40.24 H new ATOM 0 HB3 LEU A 31 -25.448 0.657 -25.610 1.00 40.24 H new ATOM 0 HG LEU A 31 -27.892 1.469 -27.237 1.00 34.53 H new ATOM 0 HD11 LEU A 31 -26.711 3.618 -27.563 1.00 24.32 H new ATOM 0 HD12 LEU A 31 -27.067 3.299 -25.849 1.00 24.32 H new ATOM 0 HD13 LEU A 31 -25.418 3.063 -26.475 1.00 24.32 H new ATOM 0 HD21 LEU A 31 -26.340 1.747 -29.150 1.00 21.03 H new ATOM 0 HD22 LEU A 31 -25.025 1.056 -28.170 1.00 21.03 H new ATOM 0 HD23 LEU A 31 -26.433 0.057 -28.601 1.00 21.03 H new ATOM 469 N MET A 32 -27.358 -1.612 -23.789 1.00 31.43 N ATOM 470 CA MET A 32 -27.270 -2.367 -22.515 1.00 61.42 C ATOM 471 C MET A 32 -27.439 -3.886 -22.745 1.00 4.03 C ATOM 472 O MET A 32 -26.787 -4.694 -22.082 1.00 41.22 O ATOM 473 CB MET A 32 -28.354 -1.858 -21.526 1.00 61.30 C ATOM 474 CG MET A 32 -28.348 -2.523 -20.139 1.00 52.51 C ATOM 475 SD MET A 32 -26.807 -2.273 -19.237 1.00 32.45 S ATOM 476 CE MET A 32 -27.085 -3.266 -17.766 1.00 73.43 C ATOM 0 H MET A 32 -28.125 -0.939 -23.807 1.00 31.43 H new ATOM 0 HA MET A 32 -26.280 -2.200 -22.091 1.00 61.42 H new ATOM 0 HB2 MET A 32 -28.226 -0.783 -21.395 1.00 61.30 H new ATOM 0 HB3 MET A 32 -29.334 -2.010 -21.978 1.00 61.30 H new ATOM 0 HG2 MET A 32 -29.175 -2.126 -19.550 1.00 52.51 H new ATOM 0 HG3 MET A 32 -28.524 -3.592 -20.255 1.00 52.51 H new ATOM 0 HE1 MET A 32 -26.212 -3.205 -17.116 1.00 73.43 H new ATOM 0 HE2 MET A 32 -27.960 -2.892 -17.235 1.00 73.43 H new ATOM 0 HE3 MET A 32 -27.251 -4.304 -18.054 1.00 73.43 H new ATOM 486 N VAL A 33 -28.313 -4.246 -23.714 1.00 21.14 N ATOM 487 CA VAL A 33 -28.573 -5.653 -24.105 1.00 42.34 C ATOM 488 C VAL A 33 -27.299 -6.297 -24.712 1.00 33.14 C ATOM 489 O VAL A 33 -27.007 -7.479 -24.468 1.00 52.12 O ATOM 490 CB VAL A 33 -29.772 -5.747 -25.126 1.00 70.00 C ATOM 491 CG1 VAL A 33 -30.046 -7.203 -25.547 1.00 31.13 C ATOM 492 CG2 VAL A 33 -31.058 -5.104 -24.552 1.00 30.33 C ATOM 0 H VAL A 33 -28.858 -3.569 -24.248 1.00 21.14 H new ATOM 0 HA VAL A 33 -28.848 -6.203 -23.205 1.00 42.34 H new ATOM 0 HB VAL A 33 -29.476 -5.187 -26.013 1.00 70.00 H new ATOM 0 HG11 VAL A 33 -30.878 -7.228 -26.250 1.00 31.13 H new ATOM 0 HG12 VAL A 33 -29.157 -7.618 -26.022 1.00 31.13 H new ATOM 0 HG13 VAL A 33 -30.297 -7.795 -24.667 1.00 31.13 H new ATOM 0 HG21 VAL A 33 -31.863 -5.187 -25.282 1.00 30.33 H new ATOM 0 HG22 VAL A 33 -31.345 -5.620 -23.635 1.00 30.33 H new ATOM 0 HG23 VAL A 33 -30.873 -4.052 -24.334 1.00 30.33 H new ATOM 502 N HIS A 34 -26.550 -5.489 -25.494 1.00 45.14 N ATOM 503 CA HIS A 34 -25.256 -5.898 -26.082 1.00 44.51 C ATOM 504 C HIS A 34 -24.238 -6.200 -24.972 1.00 51.44 C ATOM 505 O HIS A 34 -23.589 -7.234 -25.010 1.00 24.11 O ATOM 506 CB HIS A 34 -24.695 -4.822 -27.062 1.00 63.34 C ATOM 507 CG HIS A 34 -25.297 -4.851 -28.442 1.00 1.41 C ATOM 508 ND1 HIS A 34 -24.538 -4.775 -29.586 1.00 74.25 N ATOM 509 CD2 HIS A 34 -26.576 -4.928 -28.858 1.00 21.51 C ATOM 510 CE1 HIS A 34 -25.325 -4.802 -30.638 1.00 24.22 C ATOM 511 NE2 HIS A 34 -26.567 -4.896 -30.226 1.00 71.52 N ATOM 0 H HIS A 34 -26.825 -4.537 -25.735 1.00 45.14 H new ATOM 0 HA HIS A 34 -25.430 -6.805 -26.661 1.00 44.51 H new ATOM 0 HB2 HIS A 34 -24.860 -3.835 -26.629 1.00 63.34 H new ATOM 0 HB3 HIS A 34 -23.617 -4.956 -27.148 1.00 63.34 H new ATOM 0 HD2 HIS A 34 -27.449 -5.002 -28.227 1.00 21.51 H new ATOM 0 HE1 HIS A 34 -25.004 -4.755 -31.668 1.00 24.22 H new ATOM 0 HE2 HIS A 34 -27.390 -4.938 -30.827 1.00 71.52 H new ATOM 520 N LYS A 35 -24.158 -5.301 -23.961 1.00 12.40 N ATOM 521 CA LYS A 35 -23.229 -5.448 -22.806 1.00 23.25 C ATOM 522 C LYS A 35 -23.668 -6.588 -21.860 1.00 24.42 C ATOM 523 O LYS A 35 -22.829 -7.170 -21.158 1.00 71.31 O ATOM 524 CB LYS A 35 -23.092 -4.112 -22.013 1.00 24.02 C ATOM 525 CG LYS A 35 -22.151 -3.044 -22.635 1.00 14.34 C ATOM 526 CD LYS A 35 -22.669 -2.470 -23.969 1.00 51.03 C ATOM 527 CE LYS A 35 -21.825 -1.301 -24.497 1.00 63.31 C ATOM 528 NZ LYS A 35 -21.864 -0.125 -23.585 1.00 71.12 N ATOM 0 H LYS A 35 -24.730 -4.458 -23.920 1.00 12.40 H new ATOM 0 HA LYS A 35 -22.253 -5.707 -23.217 1.00 23.25 H new ATOM 0 HB2 LYS A 35 -24.084 -3.674 -21.904 1.00 24.02 H new ATOM 0 HB3 LYS A 35 -22.734 -4.343 -21.010 1.00 24.02 H new ATOM 0 HG2 LYS A 35 -22.020 -2.228 -21.924 1.00 14.34 H new ATOM 0 HG3 LYS A 35 -21.168 -3.487 -22.796 1.00 14.34 H new ATOM 0 HD2 LYS A 35 -22.685 -3.264 -24.716 1.00 51.03 H new ATOM 0 HD3 LYS A 35 -23.698 -2.135 -23.837 1.00 51.03 H new ATOM 0 HE2 LYS A 35 -20.793 -1.628 -24.623 1.00 63.31 H new ATOM 0 HE3 LYS A 35 -22.189 -1.008 -25.482 1.00 63.31 H new ATOM 0 HZ1 LYS A 35 -21.426 0.693 -24.054 1.00 71.12 H new ATOM 0 HZ2 LYS A 35 -22.852 0.099 -23.350 1.00 71.12 H new ATOM 0 HZ3 LYS A 35 -21.342 -0.345 -22.713 1.00 71.12 H new ATOM 542 N ARG A 36 -24.985 -6.874 -21.837 1.00 65.05 N ATOM 543 CA ARG A 36 -25.564 -7.993 -21.067 1.00 40.43 C ATOM 544 C ARG A 36 -25.052 -9.332 -21.619 1.00 32.31 C ATOM 545 O ARG A 36 -24.773 -10.278 -20.868 1.00 4.33 O ATOM 546 CB ARG A 36 -27.124 -7.933 -21.116 1.00 40.14 C ATOM 547 CG ARG A 36 -27.877 -9.072 -20.372 1.00 45.52 C ATOM 548 CD ARG A 36 -27.709 -9.045 -18.835 1.00 12.23 C ATOM 549 NE ARG A 36 -26.366 -9.470 -18.400 1.00 13.03 N ATOM 550 CZ ARG A 36 -25.715 -9.018 -17.312 1.00 55.03 C ATOM 551 NH1 ARG A 36 -26.268 -8.114 -16.500 1.00 73.44 N ATOM 552 NH2 ARG A 36 -24.504 -9.477 -17.045 1.00 12.30 N ATOM 0 H ARG A 36 -25.679 -6.334 -22.353 1.00 65.05 H new ATOM 0 HA ARG A 36 -25.252 -7.907 -20.026 1.00 40.43 H new ATOM 0 HB2 ARG A 36 -27.444 -6.979 -20.696 1.00 40.14 H new ATOM 0 HB3 ARG A 36 -27.435 -7.942 -22.161 1.00 40.14 H new ATOM 0 HG2 ARG A 36 -28.938 -9.007 -20.611 1.00 45.52 H new ATOM 0 HG3 ARG A 36 -27.523 -10.032 -20.748 1.00 45.52 H new ATOM 0 HD2 ARG A 36 -27.902 -8.036 -18.471 1.00 12.23 H new ATOM 0 HD3 ARG A 36 -28.456 -9.696 -18.381 1.00 12.23 H new ATOM 0 HE ARG A 36 -25.889 -10.166 -18.973 1.00 13.03 H new ATOM 0 HH11 ARG A 36 -27.201 -7.753 -16.699 1.00 73.44 H new ATOM 0 HH12 ARG A 36 -25.758 -7.785 -15.681 1.00 73.44 H new ATOM 0 HH21 ARG A 36 -24.073 -10.166 -17.661 1.00 12.30 H new ATOM 0 HH22 ARG A 36 -24.001 -9.142 -16.223 1.00 12.30 H new ATOM 566 N SER A 37 -24.928 -9.389 -22.950 1.00 2.42 N ATOM 567 CA SER A 37 -24.370 -10.543 -23.657 1.00 72.00 C ATOM 568 C SER A 37 -22.822 -10.509 -23.624 1.00 2.13 C ATOM 569 O SER A 37 -22.167 -11.551 -23.491 1.00 35.42 O ATOM 570 CB SER A 37 -24.887 -10.531 -25.103 1.00 43.41 C ATOM 571 OG SER A 37 -26.307 -10.510 -25.142 1.00 61.35 O ATOM 0 H SER A 37 -25.214 -8.630 -23.569 1.00 2.42 H new ATOM 0 HA SER A 37 -24.687 -11.463 -23.165 1.00 72.00 H new ATOM 0 HB2 SER A 37 -24.494 -9.659 -25.625 1.00 43.41 H new ATOM 0 HB3 SER A 37 -24.519 -11.411 -25.631 1.00 43.41 H new ATOM 0 HG SER A 37 -26.627 -9.609 -24.927 1.00 61.35 H new ATOM 669 N PHE A 44 -6.264 -13.055 -21.208 1.00 41.22 N ATOM 670 CA PHE A 44 -5.315 -13.301 -22.291 1.00 24.25 C ATOM 671 C PHE A 44 -3.883 -13.032 -21.792 1.00 32.22 C ATOM 672 O PHE A 44 -3.627 -12.041 -21.111 1.00 34.50 O ATOM 673 CB PHE A 44 -5.646 -12.407 -23.513 1.00 53.52 C ATOM 674 CG PHE A 44 -7.068 -12.569 -24.045 1.00 24.41 C ATOM 675 CD1 PHE A 44 -7.470 -13.763 -24.640 1.00 0.11 C ATOM 676 CD2 PHE A 44 -8.004 -11.541 -23.933 1.00 63.41 C ATOM 677 CE1 PHE A 44 -8.758 -13.921 -25.107 1.00 53.40 C ATOM 678 CE2 PHE A 44 -9.292 -11.700 -24.397 1.00 53.14 C ATOM 679 CZ PHE A 44 -9.670 -12.888 -24.986 1.00 3.25 C ATOM 0 HA PHE A 44 -5.390 -14.342 -22.604 1.00 24.25 H new ATOM 0 HB2 PHE A 44 -5.491 -11.364 -23.238 1.00 53.52 H new ATOM 0 HB3 PHE A 44 -4.943 -12.633 -24.315 1.00 53.52 H new ATOM 0 HD1 PHE A 44 -6.764 -14.575 -24.737 1.00 0.11 H new ATOM 0 HD2 PHE A 44 -7.715 -10.606 -23.476 1.00 63.41 H new ATOM 0 HE1 PHE A 44 -9.055 -14.852 -25.567 1.00 53.40 H new ATOM 0 HE2 PHE A 44 -10.005 -10.895 -24.299 1.00 53.14 H new ATOM 0 HZ PHE A 44 -10.678 -13.012 -25.353 1.00 3.25 H new ATOM 689 N HIS A 45 -2.961 -13.929 -22.123 1.00 11.30 N ATOM 690 CA HIS A 45 -1.570 -13.865 -21.665 1.00 2.22 C ATOM 691 C HIS A 45 -0.657 -13.937 -22.880 1.00 3.25 C ATOM 692 O HIS A 45 -0.861 -14.789 -23.752 1.00 50.40 O ATOM 693 CB HIS A 45 -1.271 -15.016 -20.679 1.00 52.33 C ATOM 694 CG HIS A 45 -2.067 -14.933 -19.398 1.00 43.10 C ATOM 695 ND1 HIS A 45 -1.856 -13.955 -18.451 1.00 1.23 N ATOM 696 CD2 HIS A 45 -3.108 -15.668 -18.936 1.00 11.52 C ATOM 697 CE1 HIS A 45 -2.726 -14.092 -17.472 1.00 12.31 C ATOM 698 NE2 HIS A 45 -3.501 -15.123 -17.738 1.00 21.31 N ATOM 0 H HIS A 45 -3.156 -14.731 -22.723 1.00 11.30 H new ATOM 0 HA HIS A 45 -1.396 -12.928 -21.135 1.00 2.22 H new ATOM 0 HB2 HIS A 45 -1.482 -15.967 -21.168 1.00 52.33 H new ATOM 0 HB3 HIS A 45 -0.208 -15.011 -20.438 1.00 52.33 H new ATOM 0 HD1 HIS A 45 -1.136 -13.235 -18.501 1.00 1.23 H new ATOM 0 HD2 HIS A 45 -3.548 -16.526 -19.422 1.00 11.52 H new ATOM 0 HE1 HIS A 45 -2.793 -13.463 -16.596 1.00 12.31 H new ATOM 707 N CYS A 46 0.325 -13.029 -22.933 1.00 13.32 N ATOM 708 CA CYS A 46 1.296 -12.929 -24.034 1.00 52.32 C ATOM 709 C CYS A 46 2.095 -14.231 -24.205 1.00 34.15 C ATOM 710 O CYS A 46 1.993 -14.916 -25.236 1.00 63.25 O ATOM 711 CB CYS A 46 2.254 -11.753 -23.725 1.00 43.41 C ATOM 712 SG CYS A 46 3.768 -11.689 -24.731 1.00 21.23 S ATOM 0 H CYS A 46 0.471 -12.332 -22.203 1.00 13.32 H new ATOM 0 HA CYS A 46 0.762 -12.756 -24.968 1.00 52.32 H new ATOM 0 HB2 CYS A 46 1.709 -10.819 -23.860 1.00 43.41 H new ATOM 0 HB3 CYS A 46 2.539 -11.806 -22.674 1.00 43.41 H new ATOM 0 HG CYS A 46 4.719 -12.335 -24.125 1.00 21.23 H new ATOM 717 N ASN A 47 2.862 -14.541 -23.157 1.00 75.11 N ATOM 718 CA ASN A 47 3.856 -15.635 -23.127 1.00 10.35 C ATOM 719 C ASN A 47 4.489 -15.645 -21.719 1.00 64.25 C ATOM 720 O ASN A 47 4.064 -14.887 -20.846 1.00 20.24 O ATOM 721 CB ASN A 47 4.931 -15.407 -24.242 1.00 72.25 C ATOM 722 CG ASN A 47 5.761 -16.642 -24.575 1.00 3.41 C ATOM 723 OD1 ASN A 47 6.847 -16.853 -24.030 1.00 23.31 O ATOM 724 ND2 ASN A 47 5.247 -17.478 -25.467 1.00 45.34 N ATOM 0 H ASN A 47 2.813 -14.028 -22.277 1.00 75.11 H new ATOM 0 HA ASN A 47 3.390 -16.600 -23.324 1.00 10.35 H new ATOM 0 HB2 ASN A 47 4.431 -15.065 -25.148 1.00 72.25 H new ATOM 0 HB3 ASN A 47 5.601 -14.607 -23.926 1.00 72.25 H new ATOM 0 HD21 ASN A 47 5.753 -18.326 -25.721 1.00 45.34 H new ATOM 0 HD22 ASN A 47 4.346 -17.273 -25.899 1.00 45.34 H new ATOM 731 N GLN A 48 5.527 -16.472 -21.492 1.00 44.22 N ATOM 732 CA GLN A 48 6.263 -16.498 -20.202 1.00 20.42 C ATOM 733 C GLN A 48 7.027 -15.169 -19.924 1.00 73.54 C ATOM 734 O GLN A 48 7.639 -15.006 -18.855 1.00 71.33 O ATOM 735 CB GLN A 48 7.210 -17.722 -20.178 1.00 72.41 C ATOM 736 CG GLN A 48 7.826 -18.076 -18.796 1.00 35.24 C ATOM 737 CD GLN A 48 8.669 -19.368 -18.782 1.00 24.32 C ATOM 738 OE1 GLN A 48 9.648 -19.478 -18.037 1.00 43.13 O ATOM 739 NE2 GLN A 48 8.280 -20.373 -19.559 1.00 22.34 N ATOM 0 H GLN A 48 5.880 -17.134 -22.183 1.00 44.22 H new ATOM 0 HA GLN A 48 5.537 -16.593 -19.395 1.00 20.42 H new ATOM 0 HB2 GLN A 48 6.660 -18.590 -20.542 1.00 72.41 H new ATOM 0 HB3 GLN A 48 8.023 -17.542 -20.881 1.00 72.41 H new ATOM 0 HG2 GLN A 48 8.452 -17.246 -18.468 1.00 35.24 H new ATOM 0 HG3 GLN A 48 7.021 -18.175 -18.068 1.00 35.24 H new ATOM 0 HE21 GLN A 48 7.469 -20.263 -20.167 1.00 22.34 H new ATOM 0 HE22 GLN A 48 8.792 -21.255 -19.547 1.00 22.34 H new ATOM 748 N CYS A 49 6.953 -14.198 -20.881 1.00 54.24 N ATOM 749 CA CYS A 49 7.527 -12.852 -20.724 1.00 54.35 C ATOM 750 C CYS A 49 6.792 -12.073 -19.596 1.00 23.24 C ATOM 751 O CYS A 49 7.312 -11.069 -19.088 1.00 62.10 O ATOM 752 CB CYS A 49 7.456 -12.090 -22.075 1.00 30.41 C ATOM 753 SG CYS A 49 5.784 -11.940 -22.793 1.00 3.03 S ATOM 0 H CYS A 49 6.491 -14.340 -21.779 1.00 54.24 H new ATOM 0 HA CYS A 49 8.574 -12.941 -20.434 1.00 54.35 H new ATOM 0 HB2 CYS A 49 7.864 -11.089 -21.932 1.00 30.41 H new ATOM 0 HB3 CYS A 49 8.099 -12.597 -22.794 1.00 30.41 H new ATOM 0 HG CYS A 49 5.862 -11.367 -23.957 1.00 3.03 H new ATOM 758 N GLY A 50 5.580 -12.552 -19.213 1.00 52.24 N ATOM 759 CA GLY A 50 4.863 -12.030 -18.045 1.00 14.44 C ATOM 760 C GLY A 50 3.987 -10.841 -18.396 1.00 31.55 C ATOM 761 O GLY A 50 4.383 -9.689 -18.193 1.00 60.22 O ATOM 0 H GLY A 50 5.088 -13.299 -19.703 1.00 52.24 H new ATOM 0 HA2 GLY A 50 4.246 -12.820 -17.616 1.00 14.44 H new ATOM 0 HA3 GLY A 50 5.582 -11.736 -17.280 1.00 14.44 H new ATOM 765 N ALA A 51 2.805 -11.123 -18.971 1.00 61.42 N ATOM 766 CA ALA A 51 1.808 -10.087 -19.320 1.00 54.13 C ATOM 767 C ALA A 51 0.380 -10.557 -19.017 1.00 31.11 C ATOM 768 O ALA A 51 0.094 -11.753 -18.995 1.00 40.43 O ATOM 769 CB ALA A 51 1.930 -9.703 -20.797 1.00 45.34 C ATOM 0 H ALA A 51 2.511 -12.071 -19.208 1.00 61.42 H new ATOM 0 HA ALA A 51 2.014 -9.211 -18.704 1.00 54.13 H new ATOM 0 HB1 ALA A 51 1.189 -8.940 -21.037 1.00 45.34 H new ATOM 0 HB2 ALA A 51 2.929 -9.312 -20.990 1.00 45.34 H new ATOM 0 HB3 ALA A 51 1.758 -10.583 -21.417 1.00 45.34 H new ATOM 775 N SER A 52 -0.503 -9.577 -18.798 1.00 13.52 N ATOM 776 CA SER A 52 -1.937 -9.787 -18.565 1.00 20.03 C ATOM 777 C SER A 52 -2.742 -8.809 -19.444 1.00 45.31 C ATOM 778 O SER A 52 -2.489 -7.597 -19.425 1.00 41.21 O ATOM 779 CB SER A 52 -2.273 -9.597 -17.061 1.00 53.00 C ATOM 780 OG SER A 52 -1.811 -8.352 -16.563 1.00 51.41 O ATOM 0 H SER A 52 -0.235 -8.593 -18.777 1.00 13.52 H new ATOM 0 HA SER A 52 -2.207 -10.807 -18.837 1.00 20.03 H new ATOM 0 HB2 SER A 52 -3.352 -9.665 -16.920 1.00 53.00 H new ATOM 0 HB3 SER A 52 -1.824 -10.406 -16.485 1.00 53.00 H new ATOM 0 HG SER A 52 -1.871 -7.675 -17.269 1.00 51.41 H new ATOM 786 N PHE A 53 -3.698 -9.358 -20.210 1.00 71.44 N ATOM 787 CA PHE A 53 -4.554 -8.613 -21.147 1.00 1.31 C ATOM 788 C PHE A 53 -5.993 -9.109 -20.973 1.00 42.33 C ATOM 789 O PHE A 53 -6.251 -10.300 -21.128 1.00 11.42 O ATOM 790 CB PHE A 53 -4.093 -8.835 -22.624 1.00 34.12 C ATOM 791 CG PHE A 53 -2.631 -8.470 -22.923 1.00 63.12 C ATOM 792 CD1 PHE A 53 -2.176 -7.161 -22.757 1.00 11.24 C ATOM 793 CD2 PHE A 53 -1.716 -9.431 -23.364 1.00 33.14 C ATOM 794 CE1 PHE A 53 -0.865 -6.824 -23.033 1.00 41.35 C ATOM 795 CE2 PHE A 53 -0.407 -9.091 -23.641 1.00 52.33 C ATOM 796 CZ PHE A 53 0.019 -7.787 -23.470 1.00 74.20 C ATOM 0 H PHE A 53 -3.902 -10.357 -20.195 1.00 71.44 H new ATOM 0 HA PHE A 53 -4.485 -7.546 -20.933 1.00 1.31 H new ATOM 0 HB2 PHE A 53 -4.247 -9.883 -22.881 1.00 34.12 H new ATOM 0 HB3 PHE A 53 -4.737 -8.248 -23.279 1.00 34.12 H new ATOM 0 HD1 PHE A 53 -2.859 -6.401 -22.408 1.00 11.24 H new ATOM 0 HD2 PHE A 53 -2.038 -10.454 -23.490 1.00 33.14 H new ATOM 0 HE1 PHE A 53 -0.532 -5.804 -22.906 1.00 41.35 H new ATOM 0 HE2 PHE A 53 0.284 -9.843 -23.991 1.00 52.33 H new ATOM 0 HZ PHE A 53 1.045 -7.523 -23.679 1.00 74.20 H new ATOM 806 N THR A 54 -6.926 -8.220 -20.619 1.00 51.43 N ATOM 807 CA THR A 54 -8.360 -8.585 -20.544 1.00 73.25 C ATOM 808 C THR A 54 -9.022 -8.496 -21.940 1.00 43.03 C ATOM 809 O THR A 54 -10.139 -8.985 -22.137 1.00 52.35 O ATOM 810 CB THR A 54 -9.122 -7.696 -19.495 1.00 62.53 C ATOM 811 OG1 THR A 54 -10.479 -8.156 -19.317 1.00 21.20 O ATOM 812 CG2 THR A 54 -9.127 -6.213 -19.884 1.00 32.13 C ATOM 0 H THR A 54 -6.726 -7.249 -20.380 1.00 51.43 H new ATOM 0 HA THR A 54 -8.426 -9.619 -20.205 1.00 73.25 H new ATOM 0 HB THR A 54 -8.581 -7.794 -18.554 1.00 62.53 H new ATOM 0 HG1 THR A 54 -10.744 -8.699 -20.089 1.00 21.20 H new ATOM 0 HG21 THR A 54 -9.665 -5.640 -19.128 1.00 32.13 H new ATOM 0 HG22 THR A 54 -8.101 -5.851 -19.951 1.00 32.13 H new ATOM 0 HG23 THR A 54 -9.618 -6.092 -20.849 1.00 32.13 H new ATOM 820 N GLN A 55 -8.300 -7.883 -22.912 1.00 20.44 N ATOM 821 CA GLN A 55 -8.810 -7.631 -24.273 1.00 63.45 C ATOM 822 C GLN A 55 -7.895 -8.270 -25.331 1.00 72.44 C ATOM 823 O GLN A 55 -6.664 -8.223 -25.211 1.00 42.24 O ATOM 824 CB GLN A 55 -8.945 -6.103 -24.524 1.00 71.35 C ATOM 825 CG GLN A 55 -9.864 -5.365 -23.520 1.00 54.40 C ATOM 826 CD GLN A 55 -11.289 -5.928 -23.457 1.00 22.52 C ATOM 827 OE1 GLN A 55 -11.826 -6.418 -24.451 1.00 61.04 O ATOM 828 NE2 GLN A 55 -11.916 -5.871 -22.287 1.00 74.41 N ATOM 0 H GLN A 55 -7.346 -7.551 -22.768 1.00 20.44 H new ATOM 0 HA GLN A 55 -9.796 -8.089 -24.357 1.00 63.45 H new ATOM 0 HB2 GLN A 55 -7.953 -5.653 -24.487 1.00 71.35 H new ATOM 0 HB3 GLN A 55 -9.329 -5.946 -25.532 1.00 71.35 H new ATOM 0 HG2 GLN A 55 -9.418 -5.418 -22.527 1.00 54.40 H new ATOM 0 HG3 GLN A 55 -9.911 -4.311 -23.792 1.00 54.40 H new ATOM 0 HE21 GLN A 55 -11.450 -5.460 -21.478 1.00 74.41 H new ATOM 0 HE22 GLN A 55 -12.863 -6.238 -22.198 1.00 74.41 H new ATOM 837 N LYS A 56 -8.534 -8.871 -26.354 1.00 32.32 N ATOM 838 CA LYS A 56 -7.851 -9.534 -27.484 1.00 32.44 C ATOM 839 C LYS A 56 -7.057 -8.525 -28.326 1.00 74.12 C ATOM 840 O LYS A 56 -6.035 -8.883 -28.875 1.00 71.44 O ATOM 841 CB LYS A 56 -8.880 -10.287 -28.377 1.00 65.31 C ATOM 842 CG LYS A 56 -9.905 -9.364 -29.066 1.00 24.31 C ATOM 843 CD LYS A 56 -10.859 -10.115 -30.019 1.00 1.21 C ATOM 844 CE LYS A 56 -11.841 -9.164 -30.722 1.00 74.10 C ATOM 845 NZ LYS A 56 -12.836 -9.894 -31.550 1.00 73.52 N ATOM 0 H LYS A 56 -9.551 -8.910 -26.420 1.00 32.32 H new ATOM 0 HA LYS A 56 -7.148 -10.256 -27.069 1.00 32.44 H new ATOM 0 HB2 LYS A 56 -8.341 -10.848 -29.140 1.00 65.31 H new ATOM 0 HB3 LYS A 56 -9.414 -11.013 -27.765 1.00 65.31 H new ATOM 0 HG2 LYS A 56 -10.493 -8.852 -28.304 1.00 24.31 H new ATOM 0 HG3 LYS A 56 -9.372 -8.596 -29.627 1.00 24.31 H new ATOM 0 HD2 LYS A 56 -10.275 -10.651 -30.768 1.00 1.21 H new ATOM 0 HD3 LYS A 56 -11.419 -10.862 -29.456 1.00 1.21 H new ATOM 0 HE2 LYS A 56 -12.362 -8.566 -29.975 1.00 74.10 H new ATOM 0 HE3 LYS A 56 -11.284 -8.471 -31.353 1.00 74.10 H new ATOM 0 HZ1 LYS A 56 -13.477 -9.212 -32.004 1.00 73.52 H new ATOM 0 HZ2 LYS A 56 -12.342 -10.445 -32.281 1.00 73.52 H new ATOM 0 HZ3 LYS A 56 -13.387 -10.536 -30.945 1.00 73.52 H new ATOM 859 N GLY A 57 -7.538 -7.265 -28.409 1.00 11.41 N ATOM 860 CA GLY A 57 -6.846 -6.214 -29.167 1.00 22.32 C ATOM 861 C GLY A 57 -5.420 -5.982 -28.667 1.00 54.53 C ATOM 862 O GLY A 57 -4.482 -5.839 -29.460 1.00 14.32 O ATOM 0 H GLY A 57 -8.401 -6.957 -27.960 1.00 11.41 H new ATOM 0 HA2 GLY A 57 -6.819 -6.488 -30.222 1.00 22.32 H new ATOM 0 HA3 GLY A 57 -7.410 -5.284 -29.093 1.00 22.32 H new ATOM 866 N ASN A 58 -5.275 -5.988 -27.331 1.00 31.14 N ATOM 867 CA ASN A 58 -3.982 -5.846 -26.649 1.00 50.21 C ATOM 868 C ASN A 58 -3.107 -7.096 -26.875 1.00 51.04 C ATOM 869 O ASN A 58 -1.901 -6.977 -27.085 1.00 22.24 O ATOM 870 CB ASN A 58 -4.193 -5.617 -25.129 1.00 12.03 C ATOM 871 CG ASN A 58 -5.014 -4.367 -24.806 1.00 3.04 C ATOM 872 OD1 ASN A 58 -6.239 -4.414 -24.771 1.00 14.43 O ATOM 873 ND2 ASN A 58 -4.360 -3.240 -24.567 1.00 22.21 N ATOM 0 H ASN A 58 -6.061 -6.093 -26.690 1.00 31.14 H new ATOM 0 HA ASN A 58 -3.470 -4.980 -27.069 1.00 50.21 H new ATOM 0 HB2 ASN A 58 -4.691 -6.489 -24.705 1.00 12.03 H new ATOM 0 HB3 ASN A 58 -3.220 -5.538 -24.643 1.00 12.03 H new ATOM 0 HD21 ASN A 58 -4.876 -2.388 -24.348 1.00 22.21 H new ATOM 0 HD22 ASN A 58 -3.341 -3.225 -24.602 1.00 22.21 H new ATOM 880 N LEU A 59 -3.744 -8.284 -26.859 1.00 34.41 N ATOM 881 CA LEU A 59 -3.042 -9.577 -26.985 1.00 60.13 C ATOM 882 C LEU A 59 -2.441 -9.759 -28.393 1.00 32.14 C ATOM 883 O LEU A 59 -1.236 -9.924 -28.532 1.00 5.30 O ATOM 884 CB LEU A 59 -4.012 -10.753 -26.702 1.00 73.23 C ATOM 885 CG LEU A 59 -3.388 -12.188 -26.817 1.00 63.32 C ATOM 886 CD1 LEU A 59 -2.424 -12.474 -25.654 1.00 3.02 C ATOM 887 CD2 LEU A 59 -4.472 -13.281 -26.945 1.00 62.22 C ATOM 0 H LEU A 59 -4.755 -8.374 -26.759 1.00 34.41 H new ATOM 0 HA LEU A 59 -2.235 -9.576 -26.252 1.00 60.13 H new ATOM 0 HB2 LEU A 59 -4.418 -10.632 -25.698 1.00 73.23 H new ATOM 0 HB3 LEU A 59 -4.850 -10.684 -27.395 1.00 73.23 H new ATOM 0 HG LEU A 59 -2.805 -12.214 -27.738 1.00 63.32 H new ATOM 0 HD11 LEU A 59 -2.009 -13.476 -25.763 1.00 3.02 H new ATOM 0 HD12 LEU A 59 -1.615 -11.743 -25.664 1.00 3.02 H new ATOM 0 HD13 LEU A 59 -2.963 -12.406 -24.709 1.00 3.02 H new ATOM 0 HD21 LEU A 59 -3.996 -14.258 -27.022 1.00 62.22 H new ATOM 0 HD22 LEU A 59 -5.116 -13.259 -26.066 1.00 62.22 H new ATOM 0 HD23 LEU A 59 -5.070 -13.097 -27.838 1.00 62.22 H new ATOM 899 N LEU A 60 -3.314 -9.662 -29.415 1.00 15.31 N ATOM 900 CA LEU A 60 -3.006 -10.024 -30.814 1.00 3.52 C ATOM 901 C LEU A 60 -1.871 -9.161 -31.374 1.00 4.12 C ATOM 902 O LEU A 60 -0.968 -9.667 -32.047 1.00 64.21 O ATOM 903 CB LEU A 60 -4.279 -9.883 -31.698 1.00 51.30 C ATOM 904 CG LEU A 60 -5.494 -10.786 -31.317 1.00 52.04 C ATOM 905 CD1 LEU A 60 -6.712 -10.490 -32.216 1.00 15.53 C ATOM 906 CD2 LEU A 60 -5.121 -12.281 -31.347 1.00 64.31 C ATOM 0 H LEU A 60 -4.268 -9.325 -29.290 1.00 15.31 H new ATOM 0 HA LEU A 60 -2.676 -11.063 -30.829 1.00 3.52 H new ATOM 0 HB2 LEU A 60 -4.603 -8.843 -31.666 1.00 51.30 H new ATOM 0 HB3 LEU A 60 -4.003 -10.099 -32.730 1.00 51.30 H new ATOM 0 HG LEU A 60 -5.774 -10.544 -30.292 1.00 52.04 H new ATOM 0 HD11 LEU A 60 -7.543 -11.134 -31.927 1.00 15.53 H new ATOM 0 HD12 LEU A 60 -7.005 -9.446 -32.100 1.00 15.53 H new ATOM 0 HD13 LEU A 60 -6.451 -10.680 -33.257 1.00 15.53 H new ATOM 0 HD21 LEU A 60 -5.991 -12.879 -31.076 1.00 64.31 H new ATOM 0 HD22 LEU A 60 -4.791 -12.554 -32.349 1.00 64.31 H new ATOM 0 HD23 LEU A 60 -4.316 -12.470 -30.636 1.00 64.31 H new ATOM 918 N ARG A 61 -1.928 -7.864 -31.061 1.00 14.22 N ATOM 919 CA ARG A 61 -0.926 -6.882 -31.493 1.00 32.21 C ATOM 920 C ARG A 61 0.444 -7.171 -30.845 1.00 5.42 C ATOM 921 O ARG A 61 1.469 -7.167 -31.532 1.00 54.34 O ATOM 922 CB ARG A 61 -1.419 -5.459 -31.149 1.00 42.44 C ATOM 923 CG ARG A 61 -0.464 -4.323 -31.573 1.00 52.13 C ATOM 924 CD ARG A 61 -1.068 -2.930 -31.337 1.00 10.13 C ATOM 925 NE ARG A 61 -0.139 -1.854 -31.714 1.00 20.13 N ATOM 926 CZ ARG A 61 -0.471 -0.565 -31.908 1.00 32.22 C ATOM 927 NH1 ARG A 61 -1.727 -0.142 -31.768 1.00 1.21 N ATOM 928 NH2 ARG A 61 0.478 0.307 -32.236 1.00 63.31 N ATOM 0 H ARG A 61 -2.676 -7.461 -30.496 1.00 14.22 H new ATOM 0 HA ARG A 61 -0.795 -6.957 -32.573 1.00 32.21 H new ATOM 0 HB2 ARG A 61 -2.386 -5.299 -31.627 1.00 42.44 H new ATOM 0 HB3 ARG A 61 -1.581 -5.396 -30.073 1.00 42.44 H new ATOM 0 HG2 ARG A 61 0.469 -4.410 -31.017 1.00 52.13 H new ATOM 0 HG3 ARG A 61 -0.217 -4.435 -32.629 1.00 52.13 H new ATOM 0 HD2 ARG A 61 -1.988 -2.832 -31.913 1.00 10.13 H new ATOM 0 HD3 ARG A 61 -1.337 -2.825 -30.286 1.00 10.13 H new ATOM 0 HE ARG A 61 0.841 -2.107 -31.839 1.00 20.13 H new ATOM 0 HH11 ARG A 61 -2.461 -0.801 -31.508 1.00 1.21 H new ATOM 0 HH12 ARG A 61 -1.954 0.841 -31.920 1.00 1.21 H new ATOM 0 HH21 ARG A 61 1.444 -0.005 -32.338 1.00 63.31 H new ATOM 0 HH22 ARG A 61 0.240 1.287 -32.386 1.00 63.31 H new ATOM 942 N HIS A 62 0.425 -7.481 -29.542 1.00 41.14 N ATOM 943 CA HIS A 62 1.648 -7.674 -28.743 1.00 43.14 C ATOM 944 C HIS A 62 2.390 -8.972 -29.141 1.00 73.44 C ATOM 945 O HIS A 62 3.593 -8.943 -29.411 1.00 61.52 O ATOM 946 CB HIS A 62 1.281 -7.706 -27.239 1.00 32.52 C ATOM 947 CG HIS A 62 2.452 -7.881 -26.315 1.00 5.31 C ATOM 948 ND1 HIS A 62 3.113 -6.850 -25.691 1.00 3.12 N ATOM 949 CD2 HIS A 62 3.074 -9.012 -25.924 1.00 41.12 C ATOM 950 CE1 HIS A 62 4.094 -7.379 -24.959 1.00 75.12 C ATOM 951 NE2 HIS A 62 4.117 -8.699 -25.065 1.00 22.41 N ATOM 0 H HIS A 62 -0.436 -7.606 -29.010 1.00 41.14 H new ATOM 0 HA HIS A 62 2.321 -6.839 -28.940 1.00 43.14 H new ATOM 0 HB2 HIS A 62 0.768 -6.779 -26.983 1.00 32.52 H new ATOM 0 HB3 HIS A 62 0.575 -8.518 -27.068 1.00 32.52 H new ATOM 0 HD2 HIS A 62 2.801 -10.010 -26.233 1.00 41.12 H new ATOM 0 HE1 HIS A 62 4.782 -6.804 -24.357 1.00 75.12 H new ATOM 0 HE2 HIS A 62 4.763 -9.346 -24.612 1.00 22.41 H new ATOM 959 N ILE A 63 1.649 -10.098 -29.143 1.00 52.03 N ATOM 960 CA ILE A 63 2.210 -11.446 -29.405 1.00 11.23 C ATOM 961 C ILE A 63 2.802 -11.533 -30.821 1.00 41.14 C ATOM 962 O ILE A 63 3.731 -12.308 -31.063 1.00 4.23 O ATOM 963 CB ILE A 63 1.140 -12.590 -29.195 1.00 13.54 C ATOM 964 CG1 ILE A 63 -0.045 -12.470 -30.214 1.00 21.50 C ATOM 965 CG2 ILE A 63 0.627 -12.588 -27.739 1.00 41.44 C ATOM 966 CD1 ILE A 63 -1.131 -13.540 -30.100 1.00 65.45 C ATOM 0 H ILE A 63 0.645 -10.103 -28.964 1.00 52.03 H new ATOM 0 HA ILE A 63 3.007 -11.599 -28.677 1.00 11.23 H new ATOM 0 HB ILE A 63 1.630 -13.545 -29.386 1.00 13.54 H new ATOM 0 HG12 ILE A 63 -0.510 -11.492 -30.088 1.00 21.50 H new ATOM 0 HG13 ILE A 63 0.364 -12.501 -31.224 1.00 21.50 H new ATOM 0 HG21 ILE A 63 -0.109 -13.382 -27.611 1.00 41.44 H new ATOM 0 HG22 ILE A 63 1.462 -12.755 -27.059 1.00 41.44 H new ATOM 0 HG23 ILE A 63 0.165 -11.626 -27.517 1.00 41.44 H new ATOM 0 HD11 ILE A 63 -1.900 -13.360 -30.852 1.00 65.45 H new ATOM 0 HD12 ILE A 63 -0.690 -14.524 -30.260 1.00 65.45 H new ATOM 0 HD13 ILE A 63 -1.578 -13.500 -29.107 1.00 65.45 H new ATOM 978 N LYS A 64 2.246 -10.718 -31.739 1.00 40.33 N ATOM 979 CA LYS A 64 2.711 -10.622 -33.122 1.00 25.13 C ATOM 980 C LYS A 64 4.165 -10.122 -33.173 1.00 1.12 C ATOM 981 O LYS A 64 4.989 -10.660 -33.917 1.00 25.41 O ATOM 982 CB LYS A 64 1.792 -9.684 -33.942 1.00 3.35 C ATOM 983 CG LYS A 64 2.066 -9.733 -35.455 1.00 43.34 C ATOM 984 CD LYS A 64 1.303 -8.668 -36.269 1.00 64.12 C ATOM 985 CE LYS A 64 1.723 -7.226 -35.929 1.00 71.50 C ATOM 986 NZ LYS A 64 1.099 -6.242 -36.861 1.00 62.21 N ATOM 0 H LYS A 64 1.456 -10.107 -31.532 1.00 40.33 H new ATOM 0 HA LYS A 64 2.672 -11.618 -33.563 1.00 25.13 H new ATOM 0 HB2 LYS A 64 0.752 -9.955 -33.759 1.00 3.35 H new ATOM 0 HB3 LYS A 64 1.921 -8.661 -33.589 1.00 3.35 H new ATOM 0 HG2 LYS A 64 3.135 -9.606 -35.624 1.00 43.34 H new ATOM 0 HG3 LYS A 64 1.799 -10.721 -35.830 1.00 43.34 H new ATOM 0 HD2 LYS A 64 1.467 -8.846 -37.332 1.00 64.12 H new ATOM 0 HD3 LYS A 64 0.234 -8.780 -36.089 1.00 64.12 H new ATOM 0 HE2 LYS A 64 1.433 -6.993 -34.904 1.00 71.50 H new ATOM 0 HE3 LYS A 64 2.808 -7.140 -35.980 1.00 71.50 H new ATOM 0 HZ1 LYS A 64 1.402 -5.281 -36.605 1.00 62.21 H new ATOM 0 HZ2 LYS A 64 1.396 -6.450 -37.836 1.00 62.21 H new ATOM 0 HZ3 LYS A 64 0.063 -6.308 -36.793 1.00 62.21 H new ATOM 1000 N LEU A 65 4.463 -9.133 -32.308 1.00 41.21 N ATOM 1001 CA LEU A 65 5.765 -8.431 -32.264 1.00 22.11 C ATOM 1002 C LEU A 65 6.913 -9.335 -31.767 1.00 4.23 C ATOM 1003 O LEU A 65 8.086 -8.967 -31.896 1.00 75.51 O ATOM 1004 CB LEU A 65 5.650 -7.162 -31.370 1.00 52.32 C ATOM 1005 CG LEU A 65 4.536 -6.150 -31.776 1.00 11.20 C ATOM 1006 CD1 LEU A 65 4.509 -4.921 -30.841 1.00 71.01 C ATOM 1007 CD2 LEU A 65 4.664 -5.738 -33.254 1.00 65.01 C ATOM 0 H LEU A 65 3.800 -8.794 -31.611 1.00 41.21 H new ATOM 0 HA LEU A 65 6.012 -8.142 -33.286 1.00 22.11 H new ATOM 0 HB2 LEU A 65 5.471 -7.479 -30.342 1.00 52.32 H new ATOM 0 HB3 LEU A 65 6.609 -6.643 -31.382 1.00 52.32 H new ATOM 0 HG LEU A 65 3.579 -6.658 -31.661 1.00 11.20 H new ATOM 0 HD11 LEU A 65 3.719 -4.240 -31.158 1.00 71.01 H new ATOM 0 HD12 LEU A 65 4.319 -5.246 -29.818 1.00 71.01 H new ATOM 0 HD13 LEU A 65 5.470 -4.408 -30.886 1.00 71.01 H new ATOM 0 HD21 LEU A 65 3.872 -5.032 -33.505 1.00 65.01 H new ATOM 0 HD22 LEU A 65 5.634 -5.269 -33.418 1.00 65.01 H new ATOM 0 HD23 LEU A 65 4.576 -6.621 -33.887 1.00 65.01 H new ATOM 1019 N HIS A 66 6.566 -10.503 -31.193 1.00 52.20 N ATOM 1020 CA HIS A 66 7.551 -11.550 -30.837 1.00 24.33 C ATOM 1021 C HIS A 66 8.260 -12.085 -32.095 1.00 1.11 C ATOM 1022 O HIS A 66 9.479 -12.292 -32.098 1.00 53.12 O ATOM 1023 CB HIS A 66 6.870 -12.716 -30.064 1.00 13.41 C ATOM 1024 CG HIS A 66 6.502 -12.392 -28.639 1.00 50.11 C ATOM 1025 ND1 HIS A 66 6.824 -13.205 -27.579 1.00 41.23 N ATOM 1026 CD2 HIS A 66 5.845 -11.325 -28.108 1.00 53.24 C ATOM 1027 CE1 HIS A 66 6.375 -12.633 -26.469 1.00 74.21 C ATOM 1028 NE2 HIS A 66 5.771 -11.486 -26.730 1.00 41.54 N ATOM 0 H HIS A 66 5.603 -10.749 -30.963 1.00 52.20 H new ATOM 0 HA HIS A 66 8.298 -11.097 -30.185 1.00 24.33 H new ATOM 0 HB2 HIS A 66 5.968 -13.012 -30.600 1.00 13.41 H new ATOM 0 HB3 HIS A 66 7.540 -13.576 -30.066 1.00 13.41 H new ATOM 0 HD2 HIS A 66 5.447 -10.490 -28.666 1.00 53.24 H new ATOM 0 HE1 HIS A 66 6.488 -13.051 -25.479 1.00 74.21 H new ATOM 0 HE2 HIS A 66 5.340 -10.851 -26.058 1.00 41.54 H new