USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 322 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 Single : A 44 MET CE :methyl -166:sc= -0.0559 (180deg=-0.341) USER MOD Single : A 45 SER OG : rot -130:sc= -0.0194 USER MOD Single : A 47 GLN : amide:sc= -2.43! K(o=-2.4!,f=-1.7) USER MOD Single : A 48 CYS SG : rot 170:sc= -7.32! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 MET CE :methyl 162:sc= -0.152 (180deg=-0.638) USER MOD Single : A 53 GLN : amide:sc= -2.44! K(o=-2.4!,f=-0.012) USER MOD Single : A 54 THR OG1 : rot 43:sc= 0.739 USER MOD Single : A 57 CYS SG : rot -89:sc= 1.14 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 160:sc= 0.41 USER MOD Single : A 60 SER OG : rot -38:sc= 0.77 USER MOD Single : A 63 LYS NZ :NH3+ -169:sc= 1.2 (180deg=0.868) USER MOD Single : A 64 CYS SG : rot 180:sc= -0.717 USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 HIS : no HE2:sc= -0.637 K(o=-0.64,f=-1.7) USER MOD Single : A 74 LYS NZ :NH3+ -129:sc= 1.16 (180deg=0.0506) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HE2:sc= 1.13 K(o=1.1,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -3.063 4.511 -0.328 1.00 5.27 N ATOM 639 CA MET A 44 -3.132 4.122 1.078 1.00 5.14 C ATOM 640 C MET A 44 -4.437 4.587 1.653 1.00 4.41 C ATOM 641 O MET A 44 -4.580 5.724 2.086 1.00 4.57 O ATOM 642 CB MET A 44 -1.928 4.629 1.893 1.00 5.83 C ATOM 643 CG MET A 44 -0.609 4.019 1.445 1.00 6.40 C ATOM 644 SD MET A 44 0.819 4.571 2.409 1.00 6.97 S ATOM 645 CE MET A 44 0.843 6.331 2.049 1.00 7.62 C ATOM 0 HA MET A 44 -3.083 3.035 1.138 1.00 5.14 H new ATOM 0 HB2 MET A 44 -1.868 5.714 1.806 1.00 5.83 H new ATOM 0 HB3 MET A 44 -2.088 4.402 2.947 1.00 5.83 H new ATOM 0 HG2 MET A 44 -0.681 2.933 1.510 1.00 6.40 H new ATOM 0 HG3 MET A 44 -0.444 4.265 0.396 1.00 6.40 H new ATOM 0 HE1 MET A 44 1.797 6.754 2.365 1.00 7.62 H new ATOM 0 HE2 MET A 44 0.714 6.485 0.978 1.00 7.62 H new ATOM 0 HE3 MET A 44 0.032 6.823 2.586 1.00 7.62 H new ATOM 655 N SER A 45 -5.412 3.734 1.540 1.00 3.91 N ATOM 656 CA SER A 45 -6.730 4.055 1.934 1.00 3.31 C ATOM 657 C SER A 45 -7.506 2.864 2.565 1.00 3.15 C ATOM 658 O SER A 45 -7.710 2.830 3.776 1.00 3.30 O ATOM 659 CB SER A 45 -7.428 4.612 0.717 1.00 3.27 C ATOM 660 OG SER A 45 -6.860 5.847 0.297 1.00 3.82 O ATOM 0 H SER A 45 -5.302 2.791 1.167 1.00 3.91 H new ATOM 0 HA SER A 45 -6.697 4.792 2.736 1.00 3.31 H new ATOM 0 HB2 SER A 45 -7.369 3.890 -0.097 1.00 3.27 H new ATOM 0 HB3 SER A 45 -8.485 4.756 0.939 1.00 3.27 H new ATOM 0 HG SER A 45 -7.572 6.509 0.172 1.00 3.82 H new ATOM 666 N ILE A 46 -7.916 1.897 1.760 1.00 3.06 N ATOM 667 CA ILE A 46 -8.698 0.756 2.266 1.00 2.90 C ATOM 668 C ILE A 46 -7.875 -0.504 2.184 1.00 3.39 C ATOM 669 O ILE A 46 -7.249 -0.740 1.187 1.00 3.76 O ATOM 670 CB ILE A 46 -9.991 0.537 1.448 1.00 2.48 C ATOM 671 CG1 ILE A 46 -10.827 1.803 1.405 1.00 2.40 C ATOM 672 CG2 ILE A 46 -10.794 -0.611 2.031 1.00 2.38 C ATOM 673 CD1 ILE A 46 -12.132 1.661 0.656 1.00 2.53 C ATOM 0 H ILE A 46 -7.727 1.869 0.758 1.00 3.06 H new ATOM 0 HA ILE A 46 -8.966 0.982 3.298 1.00 2.90 H new ATOM 0 HB ILE A 46 -9.710 0.284 0.426 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -11.040 2.119 2.426 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -10.240 2.596 0.942 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -11.702 -0.754 1.445 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -10.197 -1.523 2.004 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -11.060 -0.382 3.063 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -12.667 2.611 0.674 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -11.930 1.377 -0.377 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -12.742 0.892 1.130 1.00 2.53 H new ATOM 685 N GLN A 47 -7.905 -1.323 3.211 1.00 3.62 N ATOM 686 CA GLN A 47 -7.089 -2.511 3.230 1.00 4.26 C ATOM 687 C GLN A 47 -7.935 -3.725 2.786 1.00 4.05 C ATOM 688 O GLN A 47 -8.985 -4.003 3.343 1.00 3.59 O ATOM 689 CB GLN A 47 -6.492 -2.688 4.625 1.00 4.89 C ATOM 690 CG GLN A 47 -5.136 -3.378 4.633 1.00 5.73 C ATOM 691 CD GLN A 47 -4.512 -3.432 6.020 1.00 6.34 C ATOM 692 OE1 GLN A 47 -5.195 -3.491 7.031 1.00 6.66 O ATOM 693 NE2 GLN A 47 -3.206 -3.386 6.066 1.00 6.79 N ATOM 0 H GLN A 47 -8.484 -1.187 4.040 1.00 3.62 H new ATOM 0 HA GLN A 47 -6.260 -2.422 2.528 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -6.393 -1.709 5.094 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -7.186 -3.265 5.236 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -5.247 -4.392 4.249 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -4.462 -2.853 3.956 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -2.667 -3.337 5.202 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -2.727 -3.399 6.966 1.00 6.79 H new ATOM 702 N CYS A 48 -7.443 -4.397 1.756 1.00 4.51 N ATOM 703 CA CYS A 48 -8.106 -5.504 1.061 1.00 4.51 C ATOM 704 C CYS A 48 -8.409 -6.712 1.956 1.00 4.78 C ATOM 705 O CYS A 48 -7.590 -7.117 2.782 1.00 5.43 O ATOM 706 CB CYS A 48 -7.233 -5.943 -0.096 1.00 5.18 C ATOM 707 SG CYS A 48 -8.002 -7.114 -1.217 1.00 5.33 S ATOM 0 H CYS A 48 -6.529 -4.180 1.359 1.00 4.51 H new ATOM 0 HA CYS A 48 -9.071 -5.130 0.720 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -6.935 -5.061 -0.663 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -6.322 -6.388 0.303 1.00 5.18 H new ATOM 0 HG CYS A 48 -7.258 -7.256 -2.274 1.00 5.33 H new ATOM 713 N LYS A 49 -9.571 -7.308 1.710 1.00 4.37 N ATOM 714 CA LYS A 49 -10.113 -8.451 2.454 1.00 4.60 C ATOM 715 C LYS A 49 -9.320 -9.706 2.106 1.00 5.45 C ATOM 716 O LYS A 49 -9.154 -10.603 2.932 1.00 5.91 O ATOM 717 CB LYS A 49 -11.589 -8.630 1.991 1.00 4.03 C ATOM 718 CG LYS A 49 -12.556 -9.478 2.857 1.00 4.13 C ATOM 719 CD LYS A 49 -12.204 -10.967 2.987 1.00 4.80 C ATOM 720 CE LYS A 49 -12.299 -11.700 1.653 1.00 5.08 C ATOM 721 NZ LYS A 49 -11.965 -13.143 1.782 1.00 5.64 N ATOM 0 H LYS A 49 -10.189 -7.000 0.959 1.00 4.37 H new ATOM 0 HA LYS A 49 -10.052 -8.285 3.530 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -12.024 -7.636 1.891 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -11.569 -9.071 0.994 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -12.594 -9.044 3.856 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -13.558 -9.396 2.436 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -11.193 -11.066 3.383 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -12.876 -11.436 3.706 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -13.308 -11.596 1.254 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -11.623 -11.235 0.935 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -12.042 -13.602 0.852 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -10.993 -13.244 2.138 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -12.626 -13.594 2.447 1.00 5.64 H new ATOM 735 N VAL A 50 -8.832 -9.761 0.865 1.00 5.76 N ATOM 736 CA VAL A 50 -8.148 -10.971 0.357 1.00 6.62 C ATOM 737 C VAL A 50 -6.894 -11.296 1.176 1.00 7.31 C ATOM 738 O VAL A 50 -6.489 -12.443 1.279 1.00 7.94 O ATOM 739 CB VAL A 50 -7.775 -10.881 -1.166 1.00 6.99 C ATOM 740 CG1 VAL A 50 -8.963 -10.451 -1.995 1.00 6.73 C ATOM 741 CG2 VAL A 50 -6.551 -10.003 -1.429 1.00 7.56 C ATOM 0 H VAL A 50 -8.892 -8.996 0.193 1.00 5.76 H new ATOM 0 HA VAL A 50 -8.871 -11.779 0.469 1.00 6.62 H new ATOM 0 HB VAL A 50 -7.495 -11.887 -1.479 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -8.674 -10.398 -3.045 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -9.770 -11.174 -1.877 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -9.303 -9.470 -1.662 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -6.343 -9.980 -2.499 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -6.747 -8.991 -1.075 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -5.690 -10.412 -0.901 1.00 7.56 H new ATOM 751 N CYS A 51 -6.315 -10.275 1.774 1.00 7.22 N ATOM 752 CA CYS A 51 -5.145 -10.447 2.571 1.00 7.91 C ATOM 753 C CYS A 51 -4.955 -9.250 3.474 1.00 7.66 C ATOM 754 O CYS A 51 -5.284 -9.310 4.656 1.00 7.62 O ATOM 755 CB CYS A 51 -3.897 -10.669 1.688 1.00 8.65 C ATOM 756 SG CYS A 51 -2.359 -10.935 2.609 1.00 9.28 S ATOM 0 H CYS A 51 -6.649 -9.313 1.714 1.00 7.22 H new ATOM 0 HA CYS A 51 -5.276 -11.336 3.187 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -4.073 -11.530 1.043 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -3.770 -9.804 1.037 1.00 8.65 H new ATOM 0 HG CYS A 51 -1.378 -11.112 1.774 1.00 9.28 H new ATOM 762 N MET A 52 -4.468 -8.141 2.898 1.00 7.53 N ATOM 763 CA MET A 52 -4.151 -6.950 3.699 1.00 7.36 C ATOM 764 C MET A 52 -3.578 -5.859 2.766 1.00 7.19 C ATOM 765 O MET A 52 -2.735 -5.073 3.141 1.00 7.51 O ATOM 766 CB MET A 52 -3.074 -7.354 4.705 1.00 8.14 C ATOM 767 CG MET A 52 -2.931 -6.418 5.864 1.00 8.25 C ATOM 768 SD MET A 52 -1.682 -6.937 7.064 1.00 9.18 S ATOM 769 CE MET A 52 -0.212 -6.978 6.048 1.00 9.44 C ATOM 0 H MET A 52 -4.288 -8.044 1.899 1.00 7.53 H new ATOM 0 HA MET A 52 -5.038 -6.569 4.205 1.00 7.36 H new ATOM 0 HB2 MET A 52 -3.303 -8.350 5.084 1.00 8.14 H new ATOM 0 HB3 MET A 52 -2.117 -7.422 4.187 1.00 8.14 H new ATOM 0 HG2 MET A 52 -2.674 -5.427 5.490 1.00 8.25 H new ATOM 0 HG3 MET A 52 -3.893 -6.329 6.369 1.00 8.25 H new ATOM 0 HE1 MET A 52 0.672 -6.964 6.686 1.00 9.44 H new ATOM 0 HE2 MET A 52 -0.211 -7.887 5.446 1.00 9.44 H new ATOM 0 HE3 MET A 52 -0.199 -6.108 5.391 1.00 9.44 H new ATOM 779 N GLN A 53 -4.100 -5.801 1.560 1.00 6.77 N ATOM 780 CA GLN A 53 -3.541 -4.918 0.500 1.00 6.78 C ATOM 781 C GLN A 53 -4.302 -3.611 0.531 1.00 5.99 C ATOM 782 O GLN A 53 -4.981 -3.375 1.481 1.00 5.51 O ATOM 783 CB GLN A 53 -3.709 -5.609 -0.854 1.00 7.00 C ATOM 784 CG GLN A 53 -3.327 -7.079 -0.820 1.00 7.73 C ATOM 785 CD GLN A 53 -1.906 -7.343 -0.325 1.00 8.54 C ATOM 786 OE1 GLN A 53 -0.964 -7.367 -1.097 1.00 9.11 O ATOM 787 NE2 GLN A 53 -1.766 -7.555 0.968 1.00 8.65 N ATOM 0 H GLN A 53 -4.911 -6.346 1.267 1.00 6.77 H new ATOM 0 HA GLN A 53 -2.481 -4.724 0.664 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -4.746 -5.516 -1.177 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -3.096 -5.097 -1.596 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -4.029 -7.611 -0.178 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -3.434 -7.494 -1.822 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -2.581 -7.526 1.581 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -0.843 -7.748 1.356 1.00 8.65 H new ATOM 796 N THR A 54 -4.224 -2.772 -0.476 1.00 5.92 N ATOM 797 CA THR A 54 -4.987 -1.537 -0.363 1.00 5.23 C ATOM 798 C THR A 54 -5.717 -1.153 -1.666 1.00 5.04 C ATOM 799 O THR A 54 -5.421 -1.676 -2.750 1.00 5.63 O ATOM 800 CB THR A 54 -4.124 -0.343 0.201 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.949 0.819 0.465 1.00 4.93 O ATOM 802 CG2 THR A 54 -3.048 0.064 -0.776 1.00 5.93 C ATOM 0 H THR A 54 -3.682 -2.899 -1.330 1.00 5.92 H new ATOM 0 HA THR A 54 -5.765 -1.742 0.372 1.00 5.23 H new ATOM 0 HB THR A 54 -3.670 -0.697 1.127 1.00 5.45 H new ATOM 0 HG1 THR A 54 -5.784 0.537 0.894 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.471 0.889 -0.358 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.388 -0.783 -0.964 1.00 5.93 H new ATOM 0 HG23 THR A 54 -3.508 0.380 -1.712 1.00 5.93 H new ATOM 810 N PHE A 55 -6.701 -0.259 -1.507 1.00 4.34 N ATOM 811 CA PHE A 55 -7.522 0.315 -2.550 1.00 4.27 C ATOM 812 C PHE A 55 -7.795 1.755 -2.157 1.00 3.93 C ATOM 813 O PHE A 55 -7.402 2.171 -1.068 1.00 3.54 O ATOM 814 CB PHE A 55 -8.870 -0.412 -2.675 1.00 3.91 C ATOM 815 CG PHE A 55 -8.795 -1.833 -3.118 1.00 4.29 C ATOM 816 CD1 PHE A 55 -8.663 -2.144 -4.464 1.00 4.83 C ATOM 817 CD2 PHE A 55 -8.866 -2.871 -2.199 1.00 4.24 C ATOM 818 CE1 PHE A 55 -8.610 -3.458 -4.884 1.00 5.27 C ATOM 819 CE2 PHE A 55 -8.825 -4.179 -2.621 1.00 4.63 C ATOM 820 CZ PHE A 55 -8.686 -4.474 -3.962 1.00 5.13 C ATOM 0 H PHE A 55 -6.951 0.097 -0.584 1.00 4.34 H new ATOM 0 HA PHE A 55 -7.002 0.231 -3.504 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.373 -0.377 -1.708 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -9.495 0.137 -3.379 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -8.601 -1.348 -5.192 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -8.954 -2.650 -1.146 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -8.509 -3.687 -5.935 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -8.902 -4.979 -1.900 1.00 4.63 H new ATOM 0 HZ PHE A 55 -8.637 -5.503 -4.287 1.00 5.13 H new ATOM 830 N ILE A 56 -8.496 2.482 -2.995 1.00 4.24 N ATOM 831 CA ILE A 56 -8.761 3.894 -2.756 1.00 4.10 C ATOM 832 C ILE A 56 -10.009 4.105 -1.903 1.00 3.68 C ATOM 833 O ILE A 56 -11.043 3.483 -2.131 1.00 3.75 O ATOM 834 CB ILE A 56 -8.907 4.676 -4.094 1.00 4.78 C ATOM 835 CG1 ILE A 56 -9.171 6.183 -3.879 1.00 4.73 C ATOM 836 CG2 ILE A 56 -9.941 4.051 -5.027 1.00 5.23 C ATOM 837 CD1 ILE A 56 -8.032 6.927 -3.210 1.00 4.53 C ATOM 0 H ILE A 56 -8.900 2.120 -3.859 1.00 4.24 H new ATOM 0 HA ILE A 56 -7.902 4.281 -2.209 1.00 4.10 H new ATOM 0 HB ILE A 56 -7.940 4.594 -4.591 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -9.374 6.646 -4.845 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -10.070 6.300 -3.274 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -10.003 4.635 -5.945 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -9.645 3.030 -5.266 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -10.914 4.041 -4.537 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -8.300 7.978 -3.097 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -7.842 6.494 -2.228 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -7.134 6.845 -3.823 1.00 4.53 H new ATOM 849 N CYS A 57 -9.898 4.980 -0.925 1.00 3.44 N ATOM 850 CA CYS A 57 -11.013 5.317 -0.125 1.00 3.38 C ATOM 851 C CYS A 57 -11.395 6.736 -0.461 1.00 3.93 C ATOM 852 O CYS A 57 -10.882 7.699 0.121 1.00 4.21 O ATOM 853 CB CYS A 57 -10.712 5.179 1.383 1.00 3.28 C ATOM 854 SG CYS A 57 -12.165 5.148 2.448 1.00 4.03 S ATOM 0 H CYS A 57 -9.034 5.463 -0.679 1.00 3.44 H new ATOM 0 HA CYS A 57 -11.832 4.629 -0.335 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -10.143 4.263 1.543 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -10.074 6.008 1.688 1.00 3.28 H new ATOM 0 HG CYS A 57 -12.476 6.362 2.794 1.00 4.03 H new ATOM 860 N THR A 58 -12.185 6.870 -1.499 1.00 4.31 N ATOM 861 CA THR A 58 -12.734 8.157 -1.892 1.00 5.03 C ATOM 862 C THR A 58 -13.502 8.831 -0.728 1.00 5.13 C ATOM 863 O THR A 58 -13.432 10.050 -0.547 1.00 5.79 O ATOM 864 CB THR A 58 -13.655 8.010 -3.112 1.00 5.61 C ATOM 865 OG1 THR A 58 -14.616 6.971 -2.868 1.00 6.01 O ATOM 866 CG2 THR A 58 -12.858 7.676 -4.372 1.00 5.89 C ATOM 0 H THR A 58 -12.469 6.095 -2.098 1.00 4.31 H new ATOM 0 HA THR A 58 -11.893 8.797 -2.159 1.00 5.03 H new ATOM 0 HB THR A 58 -14.163 8.961 -3.269 1.00 5.61 H new ATOM 0 HG1 THR A 58 -15.204 6.880 -3.647 1.00 6.01 H new ATOM 0 HG21 THR A 58 -13.539 7.578 -5.218 1.00 5.89 H new ATOM 0 HG22 THR A 58 -12.143 8.474 -4.572 1.00 5.89 H new ATOM 0 HG23 THR A 58 -12.324 6.737 -4.226 1.00 5.89 H new ATOM 874 N THR A 59 -14.164 8.017 0.081 1.00 4.66 N ATOM 875 CA THR A 59 -14.962 8.504 1.191 1.00 4.98 C ATOM 876 C THR A 59 -14.241 8.142 2.521 1.00 4.60 C ATOM 877 O THR A 59 -13.027 8.008 2.540 1.00 4.34 O ATOM 878 CB THR A 59 -16.433 7.916 1.122 1.00 5.47 C ATOM 879 OG1 THR A 59 -17.269 8.518 2.124 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.481 6.404 1.286 1.00 5.90 C ATOM 0 H THR A 59 -14.162 7.002 -0.015 1.00 4.66 H new ATOM 0 HA THR A 59 -15.061 9.588 1.137 1.00 4.98 H new ATOM 0 HB THR A 59 -16.802 8.156 0.125 1.00 5.47 H new ATOM 0 HG1 THR A 59 -18.210 8.402 1.878 1.00 6.19 H new ATOM 0 HG21 THR A 59 -17.515 6.065 1.229 1.00 5.90 H new ATOM 0 HG22 THR A 59 -15.901 5.933 0.492 1.00 5.90 H new ATOM 0 HG23 THR A 59 -16.062 6.130 2.254 1.00 5.90 H new ATOM 888 N SER A 60 -14.982 8.037 3.611 1.00 4.93 N ATOM 889 CA SER A 60 -14.426 7.651 4.910 1.00 5.08 C ATOM 890 C SER A 60 -14.711 6.147 5.175 1.00 4.91 C ATOM 891 O SER A 60 -14.660 5.686 6.320 1.00 5.44 O ATOM 892 CB SER A 60 -15.071 8.540 6.011 1.00 5.82 C ATOM 893 OG SER A 60 -14.578 8.231 7.306 1.00 6.47 O ATOM 0 H SER A 60 -15.986 8.215 3.627 1.00 4.93 H new ATOM 0 HA SER A 60 -13.346 7.798 4.919 1.00 5.08 H new ATOM 0 HB2 SER A 60 -14.875 9.589 5.790 1.00 5.82 H new ATOM 0 HB3 SER A 60 -16.153 8.408 5.995 1.00 5.82 H new ATOM 0 HG SER A 60 -14.449 7.263 7.385 1.00 6.47 H new ATOM 899 N GLU A 61 -14.958 5.398 4.086 1.00 4.39 N ATOM 900 CA GLU A 61 -15.360 3.950 4.073 1.00 4.24 C ATOM 901 C GLU A 61 -16.739 3.730 4.721 1.00 4.81 C ATOM 902 O GLU A 61 -17.604 3.097 4.139 1.00 4.86 O ATOM 903 CB GLU A 61 -14.353 3.027 4.780 1.00 4.06 C ATOM 904 CG GLU A 61 -14.712 1.553 4.576 1.00 4.21 C ATOM 905 CD GLU A 61 -13.988 0.601 5.484 1.00 4.27 C ATOM 906 OE1 GLU A 61 -12.763 0.580 5.478 1.00 4.60 O ATOM 907 OE2 GLU A 61 -14.692 -0.158 6.224 1.00 4.34 O ATOM 0 H GLU A 61 -14.885 5.785 3.145 1.00 4.39 H new ATOM 0 HA GLU A 61 -15.391 3.688 3.015 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -13.351 3.216 4.395 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -14.334 3.255 5.846 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -15.785 1.430 4.724 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -14.500 1.281 3.542 1.00 4.21 H new ATOM 914 N VAL A 62 -16.910 4.266 5.926 1.00 5.34 N ATOM 915 CA VAL A 62 -18.102 4.129 6.746 1.00 6.05 C ATOM 916 C VAL A 62 -19.399 4.479 5.986 1.00 6.40 C ATOM 917 O VAL A 62 -20.451 3.908 6.251 1.00 6.81 O ATOM 918 CB VAL A 62 -17.976 5.010 8.024 1.00 6.66 C ATOM 919 CG1 VAL A 62 -19.184 4.847 8.910 1.00 7.23 C ATOM 920 CG2 VAL A 62 -16.715 4.652 8.791 1.00 7.09 C ATOM 0 H VAL A 62 -16.189 4.831 6.374 1.00 5.34 H new ATOM 0 HA VAL A 62 -18.174 3.078 7.026 1.00 6.05 H new ATOM 0 HB VAL A 62 -17.916 6.053 7.712 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -19.072 5.472 9.796 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -20.079 5.147 8.364 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -19.276 3.804 9.211 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -16.641 5.276 9.681 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -16.754 3.603 9.085 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -15.844 4.819 8.157 1.00 7.09 H new ATOM 930 N LYS A 63 -19.301 5.367 5.021 1.00 6.35 N ATOM 931 CA LYS A 63 -20.474 5.761 4.270 1.00 6.86 C ATOM 932 C LYS A 63 -20.883 4.599 3.333 1.00 6.61 C ATOM 933 O LYS A 63 -22.062 4.301 3.138 1.00 7.11 O ATOM 934 CB LYS A 63 -20.194 7.065 3.499 1.00 7.01 C ATOM 935 CG LYS A 63 -21.430 7.899 3.123 1.00 7.83 C ATOM 936 CD LYS A 63 -22.401 7.170 2.216 1.00 8.08 C ATOM 937 CE LYS A 63 -23.699 7.945 2.013 1.00 8.93 C ATOM 938 NZ LYS A 63 -24.469 8.153 3.290 1.00 9.36 N ATOM 0 H LYS A 63 -18.434 5.825 4.740 1.00 6.35 H new ATOM 0 HA LYS A 63 -21.308 5.963 4.942 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -19.530 7.685 4.101 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -19.655 6.816 2.585 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -21.949 8.195 4.035 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -21.104 8.815 2.631 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -21.930 6.996 1.249 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -22.627 6.192 2.641 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -23.471 8.915 1.571 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -24.327 7.410 1.300 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -25.418 8.515 3.068 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -24.553 7.248 3.796 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -23.968 8.840 3.889 1.00 9.36 H new ATOM 952 N CYS A 64 -19.918 3.948 2.791 1.00 5.90 N ATOM 953 CA CYS A 64 -20.181 2.815 1.967 1.00 5.63 C ATOM 954 C CYS A 64 -20.554 1.623 2.859 1.00 5.60 C ATOM 955 O CYS A 64 -21.328 0.776 2.473 1.00 5.71 O ATOM 956 CB CYS A 64 -18.971 2.515 1.095 1.00 4.97 C ATOM 957 SG CYS A 64 -18.506 3.869 0.008 1.00 4.95 S ATOM 0 H CYS A 64 -18.931 4.179 2.902 1.00 5.90 H new ATOM 0 HA CYS A 64 -21.019 3.019 1.300 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -18.125 2.269 1.736 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -19.180 1.632 0.491 1.00 4.97 H new ATOM 0 HG CYS A 64 -17.467 3.525 -0.693 1.00 4.95 H new ATOM 963 N ARG A 65 -20.009 1.623 4.079 1.00 5.62 N ATOM 964 CA ARG A 65 -20.269 0.618 5.094 1.00 5.84 C ATOM 965 C ARG A 65 -21.751 0.513 5.400 1.00 6.60 C ATOM 966 O ARG A 65 -22.326 -0.571 5.284 1.00 6.69 O ATOM 967 CB ARG A 65 -19.462 0.965 6.349 1.00 5.99 C ATOM 968 CG ARG A 65 -19.810 0.206 7.610 1.00 5.98 C ATOM 969 CD ARG A 65 -19.684 -1.297 7.444 1.00 6.32 C ATOM 970 NE ARG A 65 -19.810 -2.005 8.730 1.00 6.70 N ATOM 971 CZ ARG A 65 -20.317 -3.240 8.906 1.00 7.13 C ATOM 972 NH1 ARG A 65 -20.917 -3.878 7.899 1.00 7.25 N ATOM 973 NH2 ARG A 65 -20.241 -3.816 10.108 1.00 7.69 N ATOM 0 H ARG A 65 -19.358 2.345 4.389 1.00 5.62 H new ATOM 0 HA ARG A 65 -19.957 -0.359 4.724 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -18.407 0.799 6.132 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -19.583 2.030 6.548 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -19.156 0.534 8.418 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -20.830 0.450 7.906 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -20.453 -1.652 6.757 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -18.720 -1.533 6.993 1.00 6.32 H new ATOM 0 HE ARG A 65 -19.483 -1.515 9.563 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -20.995 -3.430 6.986 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -21.298 -4.813 8.043 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -19.802 -3.321 10.884 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -20.622 -4.751 10.250 1.00 7.69 H new ATOM 987 N GLU A 66 -22.356 1.640 5.762 1.00 7.20 N ATOM 988 CA GLU A 66 -23.783 1.693 6.079 1.00 8.03 C ATOM 989 C GLU A 66 -24.621 1.235 4.883 1.00 8.03 C ATOM 990 O GLU A 66 -25.624 0.538 5.030 1.00 8.42 O ATOM 991 CB GLU A 66 -24.193 3.121 6.515 1.00 8.67 C ATOM 992 CG GLU A 66 -23.772 4.201 5.515 1.00 8.45 C ATOM 993 CD GLU A 66 -24.278 5.601 5.812 1.00 9.17 C ATOM 994 OE1 GLU A 66 -23.871 6.200 6.823 1.00 9.78 O ATOM 995 OE2 GLU A 66 -25.063 6.152 4.993 1.00 9.24 O ATOM 0 H GLU A 66 -21.877 2.537 5.844 1.00 7.20 H new ATOM 0 HA GLU A 66 -23.972 1.013 6.910 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -25.275 3.158 6.646 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -23.747 3.340 7.485 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -22.683 4.228 5.474 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -24.121 3.910 4.524 1.00 8.45 H new ATOM 1002 N HIS A 67 -24.184 1.599 3.690 1.00 7.64 N ATOM 1003 CA HIS A 67 -24.921 1.241 2.503 1.00 7.74 C ATOM 1004 C HIS A 67 -24.708 -0.224 2.133 1.00 7.19 C ATOM 1005 O HIS A 67 -25.558 -0.835 1.527 1.00 7.42 O ATOM 1006 CB HIS A 67 -24.572 2.187 1.335 1.00 7.65 C ATOM 1007 CG HIS A 67 -25.322 1.909 0.059 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -26.524 2.512 -0.269 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -25.023 1.100 -0.977 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -26.915 2.075 -1.453 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -26.024 1.223 -1.897 1.00 8.28 N ATOM 0 H HIS A 67 -23.333 2.136 3.524 1.00 7.64 H new ATOM 0 HA HIS A 67 -25.983 1.361 2.717 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -24.773 3.213 1.643 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -23.503 2.118 1.135 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -24.150 0.469 -1.063 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -27.817 2.370 -1.968 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -26.071 0.730 -2.789 1.00 8.28 H new ATOM 1020 N ALA A 68 -23.587 -0.771 2.514 1.00 6.53 N ATOM 1021 CA ALA A 68 -23.244 -2.137 2.168 1.00 6.01 C ATOM 1022 C ALA A 68 -23.884 -3.119 3.091 1.00 6.43 C ATOM 1023 O ALA A 68 -24.323 -4.166 2.655 1.00 6.43 O ATOM 1024 CB ALA A 68 -21.754 -2.327 2.154 1.00 5.28 C ATOM 0 H ALA A 68 -22.882 -0.290 3.072 1.00 6.53 H new ATOM 0 HA ALA A 68 -23.630 -2.323 1.166 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -21.521 -3.359 1.892 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -21.309 -1.657 1.419 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -21.349 -2.103 3.141 1.00 5.28 H new ATOM 1030 N GLU A 69 -23.959 -2.787 4.357 1.00 6.88 N ATOM 1031 CA GLU A 69 -24.581 -3.675 5.310 1.00 7.44 C ATOM 1032 C GLU A 69 -26.096 -3.665 5.132 1.00 8.10 C ATOM 1033 O GLU A 69 -26.784 -4.624 5.469 1.00 8.50 O ATOM 1034 CB GLU A 69 -24.154 -3.342 6.744 1.00 7.93 C ATOM 1035 CG GLU A 69 -24.535 -1.963 7.238 1.00 7.64 C ATOM 1036 CD GLU A 69 -24.022 -1.730 8.633 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -24.677 -2.183 9.598 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -22.954 -1.118 8.775 1.00 7.77 O ATOM 0 H GLU A 69 -23.601 -1.916 4.749 1.00 6.88 H new ATOM 0 HA GLU A 69 -24.237 -4.691 5.118 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -24.591 -4.082 7.415 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -23.071 -3.447 6.815 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -24.129 -1.207 6.566 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -25.619 -1.854 7.222 1.00 7.64 H new ATOM 1045 N ALA A 70 -26.597 -2.583 4.559 1.00 8.29 N ATOM 1046 CA ALA A 70 -28.011 -2.436 4.292 1.00 8.98 C ATOM 1047 C ALA A 70 -28.380 -2.984 2.908 1.00 8.74 C ATOM 1048 O ALA A 70 -29.553 -3.057 2.560 1.00 9.31 O ATOM 1049 CB ALA A 70 -28.415 -0.970 4.398 1.00 9.41 C ATOM 0 H ALA A 70 -26.032 -1.785 4.268 1.00 8.29 H new ATOM 0 HA ALA A 70 -28.554 -3.015 5.039 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -29.481 -0.871 4.195 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -28.201 -0.605 5.403 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -27.852 -0.384 3.672 1.00 9.41 H new ATOM 1055 N LYS A 71 -27.377 -3.363 2.122 1.00 7.94 N ATOM 1056 CA LYS A 71 -27.603 -3.856 0.755 1.00 7.72 C ATOM 1057 C LYS A 71 -26.765 -5.095 0.449 1.00 7.00 C ATOM 1058 O LYS A 71 -27.229 -6.229 0.623 1.00 7.10 O ATOM 1059 CB LYS A 71 -27.303 -2.758 -0.293 1.00 7.70 C ATOM 1060 CG LYS A 71 -28.194 -1.514 -0.249 1.00 8.55 C ATOM 1061 CD LYS A 71 -29.648 -1.812 -0.621 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.767 -2.403 -2.030 1.00 10.04 C ATOM 1063 NZ LYS A 71 -31.171 -2.651 -2.411 1.00 10.32 N ATOM 0 H LYS A 71 -26.397 -3.341 2.403 1.00 7.94 H new ATOM 0 HA LYS A 71 -28.656 -4.130 0.694 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -26.267 -2.441 -0.169 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -27.384 -3.201 -1.285 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -28.161 -1.084 0.752 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -27.796 -0.763 -0.932 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -30.072 -2.509 0.102 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -30.234 -0.895 -0.561 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -29.312 -1.721 -2.748 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -29.208 -3.337 -2.079 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -31.205 -3.050 -3.371 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -31.599 -3.322 -1.741 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -31.700 -1.756 -2.390 1.00 10.32 H new ATOM 1077 N HIS A 72 -25.509 -4.856 0.008 1.00 6.33 N ATOM 1078 CA HIS A 72 -24.554 -5.924 -0.379 1.00 5.62 C ATOM 1079 C HIS A 72 -25.221 -6.904 -1.394 1.00 5.65 C ATOM 1080 O HIS A 72 -25.156 -8.121 -1.209 1.00 5.60 O ATOM 1081 CB HIS A 72 -24.122 -6.677 0.893 1.00 5.47 C ATOM 1082 CG HIS A 72 -23.000 -7.685 0.761 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -23.214 -9.040 0.823 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -21.669 -7.528 0.648 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -22.077 -9.674 0.754 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -21.114 -8.787 0.647 1.00 7.47 N ATOM 0 H HIS A 72 -25.127 -3.916 -0.090 1.00 6.33 H new ATOM 0 HA HIS A 72 -23.681 -5.485 -0.861 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -23.824 -5.938 1.637 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -24.995 -7.195 1.290 1.00 5.47 H new ATOM 0 HD1 HIS A 72 -24.128 -9.485 0.910 1.00 6.44 H new ATOM 0 HD2 HIS A 72 -21.137 -6.591 0.572 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -21.949 -10.746 0.780 1.00 7.21 H new ATOM 1095 N PRO A 73 -25.829 -6.385 -2.521 1.00 5.90 N ATOM 1096 CA PRO A 73 -26.548 -7.247 -3.472 1.00 6.06 C ATOM 1097 C PRO A 73 -25.619 -8.270 -4.075 1.00 5.49 C ATOM 1098 O PRO A 73 -25.929 -9.447 -4.129 1.00 5.49 O ATOM 1099 CB PRO A 73 -27.061 -6.277 -4.554 1.00 6.60 C ATOM 1100 CG PRO A 73 -27.009 -4.928 -3.918 1.00 6.81 C ATOM 1101 CD PRO A 73 -25.846 -4.971 -2.961 1.00 6.21 C ATOM 0 HA PRO A 73 -27.353 -7.807 -2.997 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -26.438 -6.317 -5.447 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -28.076 -6.530 -4.862 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -26.871 -4.148 -4.666 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -27.939 -4.706 -3.394 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -24.912 -4.688 -3.447 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -25.988 -4.289 -2.123 1.00 6.21 H new ATOM 1109 N LYS A 74 -24.458 -7.795 -4.503 1.00 5.12 N ATOM 1110 CA LYS A 74 -23.463 -8.649 -5.084 1.00 4.75 C ATOM 1111 C LYS A 74 -22.142 -7.881 -5.186 1.00 4.46 C ATOM 1112 O LYS A 74 -22.017 -6.926 -5.949 1.00 4.75 O ATOM 1113 CB LYS A 74 -23.955 -9.166 -6.450 1.00 5.23 C ATOM 1114 CG LYS A 74 -24.026 -8.124 -7.555 1.00 5.74 C ATOM 1115 CD LYS A 74 -24.784 -8.663 -8.761 1.00 6.36 C ATOM 1116 CE LYS A 74 -24.491 -7.842 -9.987 1.00 6.91 C ATOM 1117 NZ LYS A 74 -23.089 -8.045 -10.440 1.00 7.32 N ATOM 0 H LYS A 74 -24.192 -6.812 -4.453 1.00 5.12 H new ATOM 0 HA LYS A 74 -23.290 -9.523 -4.455 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -23.295 -9.970 -6.774 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -24.946 -9.600 -6.319 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -24.518 -7.226 -7.182 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -23.018 -7.835 -7.853 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -24.504 -9.701 -8.938 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -25.855 -8.652 -8.558 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -25.179 -8.117 -10.786 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -24.658 -6.787 -9.771 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -22.629 -7.121 -10.571 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -22.569 -8.592 -9.725 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -23.087 -8.563 -11.342 1.00 7.32 H new ATOM 1131 N ALA A 75 -21.205 -8.220 -4.323 1.00 4.19 N ATOM 1132 CA ALA A 75 -19.869 -7.585 -4.357 1.00 4.02 C ATOM 1133 C ALA A 75 -19.114 -7.735 -5.719 1.00 4.43 C ATOM 1134 O ALA A 75 -18.700 -6.736 -6.316 1.00 4.52 O ATOM 1135 CB ALA A 75 -19.008 -8.018 -3.173 1.00 3.36 C ATOM 0 H ALA A 75 -21.325 -8.921 -3.592 1.00 4.19 H new ATOM 0 HA ALA A 75 -20.059 -6.516 -4.262 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -18.035 -7.531 -3.233 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -19.499 -7.733 -2.243 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -18.874 -9.100 -3.197 1.00 3.36 H new ATOM 1141 N ASP A 76 -18.959 -8.958 -6.173 1.00 5.01 N ATOM 1142 CA ASP A 76 -18.237 -9.311 -7.461 1.00 5.63 C ATOM 1143 C ASP A 76 -16.811 -8.792 -7.507 1.00 5.81 C ATOM 1144 O ASP A 76 -15.896 -9.398 -6.976 1.00 5.63 O ATOM 1145 CB ASP A 76 -18.943 -8.834 -8.745 1.00 6.39 C ATOM 1146 CG ASP A 76 -20.268 -9.475 -9.041 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -20.287 -10.566 -9.667 1.00 6.80 O ATOM 1148 OD2 ASP A 76 -21.306 -8.869 -8.701 1.00 6.82 O ATOM 0 H ASP A 76 -19.321 -9.775 -5.681 1.00 5.01 H new ATOM 0 HA ASP A 76 -18.244 -10.401 -7.442 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -19.090 -7.756 -8.677 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -18.278 -9.012 -9.590 1.00 6.39 H new ATOM 1153 N VAL A 77 -16.652 -7.621 -8.109 1.00 6.30 N ATOM 1154 CA VAL A 77 -15.358 -7.015 -8.318 1.00 6.58 C ATOM 1155 C VAL A 77 -14.935 -6.222 -7.110 1.00 5.93 C ATOM 1156 O VAL A 77 -13.772 -5.883 -6.948 1.00 6.00 O ATOM 1157 CB VAL A 77 -15.333 -6.128 -9.600 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -15.607 -6.984 -10.833 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -16.345 -4.971 -9.511 1.00 7.55 C ATOM 0 H VAL A 77 -17.429 -7.066 -8.467 1.00 6.30 H new ATOM 0 HA VAL A 77 -14.642 -7.823 -8.467 1.00 6.58 H new ATOM 0 HB VAL A 77 -14.340 -5.687 -9.684 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -15.588 -6.356 -11.724 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -14.842 -7.756 -10.917 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -16.587 -7.452 -10.740 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -16.298 -4.375 -10.423 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -17.350 -5.375 -9.393 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -16.104 -4.342 -8.654 1.00 7.55 H new ATOM 1169 N VAL A 78 -15.885 -5.917 -6.258 1.00 5.38 N ATOM 1170 CA VAL A 78 -15.560 -5.252 -5.023 1.00 4.74 C ATOM 1171 C VAL A 78 -15.602 -6.255 -3.897 1.00 4.00 C ATOM 1172 O VAL A 78 -15.571 -5.898 -2.754 1.00 3.42 O ATOM 1173 CB VAL A 78 -16.455 -4.019 -4.698 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -16.381 -2.981 -5.804 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -17.891 -4.411 -4.412 1.00 4.70 C ATOM 0 H VAL A 78 -16.876 -6.116 -6.396 1.00 5.38 H new ATOM 0 HA VAL A 78 -14.556 -4.845 -5.141 1.00 4.74 H new ATOM 0 HB VAL A 78 -16.060 -3.572 -3.786 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -17.016 -2.132 -5.549 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -15.351 -2.643 -5.917 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -16.723 -3.422 -6.740 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -18.475 -3.518 -4.191 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -18.312 -4.913 -5.283 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -17.921 -5.085 -3.556 1.00 4.70 H new ATOM 1185 N ALA A 79 -15.637 -7.547 -4.254 1.00 4.18 N ATOM 1186 CA ALA A 79 -15.600 -8.640 -3.244 1.00 3.76 C ATOM 1187 C ALA A 79 -14.284 -8.632 -2.445 1.00 3.69 C ATOM 1188 O ALA A 79 -14.153 -9.296 -1.420 1.00 3.56 O ATOM 1189 CB ALA A 79 -15.815 -9.993 -3.902 1.00 4.24 C ATOM 0 H ALA A 79 -15.690 -7.869 -5.220 1.00 4.18 H new ATOM 0 HA ALA A 79 -16.415 -8.461 -2.543 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -15.784 -10.775 -3.144 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -16.786 -10.006 -4.397 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -15.030 -10.169 -4.637 1.00 4.24 H new ATOM 1195 N CYS A 80 -13.316 -7.870 -2.935 1.00 4.00 N ATOM 1196 CA CYS A 80 -12.057 -7.694 -2.263 1.00 4.07 C ATOM 1197 C CYS A 80 -12.222 -6.769 -1.072 1.00 3.33 C ATOM 1198 O CYS A 80 -11.315 -6.641 -0.262 1.00 3.38 O ATOM 1199 CB CYS A 80 -11.030 -7.158 -3.232 1.00 4.73 C ATOM 1200 SG CYS A 80 -10.668 -8.253 -4.620 1.00 5.60 S ATOM 0 H CYS A 80 -13.392 -7.359 -3.814 1.00 4.00 H new ATOM 0 HA CYS A 80 -11.709 -8.658 -1.892 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -11.380 -6.202 -3.621 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -10.105 -6.961 -2.690 1.00 4.73 H new ATOM 0 HG CYS A 80 -9.779 -7.699 -5.390 1.00 5.60 H new ATOM 1206 N PHE A 81 -13.368 -6.119 -0.999 1.00 2.86 N ATOM 1207 CA PHE A 81 -13.747 -5.337 0.143 1.00 2.27 C ATOM 1208 C PHE A 81 -15.246 -4.987 0.013 1.00 2.17 C ATOM 1209 O PHE A 81 -15.609 -3.934 -0.501 1.00 2.52 O ATOM 1210 CB PHE A 81 -12.884 -4.084 0.296 1.00 2.41 C ATOM 1211 CG PHE A 81 -12.952 -3.503 1.664 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -12.224 -4.029 2.701 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -13.749 -2.395 1.899 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -12.302 -3.481 3.953 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -13.840 -1.847 3.151 1.00 4.57 C ATOM 1216 CZ PHE A 81 -13.049 -2.471 4.222 1.00 5.13 C ATOM 0 H PHE A 81 -14.064 -6.125 -1.744 1.00 2.86 H new ATOM 0 HA PHE A 81 -13.582 -5.919 1.049 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -11.848 -4.330 0.061 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -13.206 -3.336 -0.428 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -11.584 -4.882 2.528 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -14.306 -1.957 1.084 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -11.712 -3.915 4.747 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -14.468 -0.990 3.344 1.00 4.57 H new ATOM 0 HZ PHE A 81 -13.096 -2.083 5.229 1.00 5.13 H new ATOM 1226 N PRO A 82 -16.133 -5.919 0.432 1.00 2.09 N ATOM 1227 CA PRO A 82 -17.617 -5.811 0.262 1.00 2.39 C ATOM 1228 C PRO A 82 -18.293 -4.647 0.987 1.00 2.74 C ATOM 1229 O PRO A 82 -19.515 -4.600 1.058 1.00 3.27 O ATOM 1230 CB PRO A 82 -18.126 -7.138 0.823 1.00 2.47 C ATOM 1231 CG PRO A 82 -16.956 -8.049 0.751 1.00 2.41 C ATOM 1232 CD PRO A 82 -15.776 -7.196 1.074 1.00 2.19 C ATOM 0 HA PRO A 82 -17.853 -5.615 -0.784 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -18.478 -7.026 1.848 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -18.963 -7.521 0.238 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -17.053 -8.871 1.460 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -16.862 -8.492 -0.241 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -15.635 -7.086 2.149 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -14.851 -7.610 0.672 1.00 2.19 H new ATOM 1240 N HIS A 83 -17.528 -3.724 1.499 1.00 2.68 N ATOM 1241 CA HIS A 83 -18.117 -2.526 2.099 1.00 3.26 C ATOM 1242 C HIS A 83 -18.329 -1.482 1.015 1.00 3.66 C ATOM 1243 O HIS A 83 -18.830 -0.432 1.278 1.00 4.25 O ATOM 1244 CB HIS A 83 -17.223 -1.893 3.195 1.00 3.25 C ATOM 1245 CG HIS A 83 -16.989 -2.712 4.426 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.181 -2.297 5.470 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -17.453 -3.931 4.777 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -16.161 -3.227 6.394 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -16.924 -4.234 5.999 1.00 4.19 N ATOM 0 H HIS A 83 -16.509 -3.762 1.521 1.00 2.68 H new ATOM 0 HA HIS A 83 -19.054 -2.835 2.563 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -16.255 -1.660 2.752 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -17.672 -0.946 3.496 1.00 3.25 H new ATOM 0 HD1 HIS A 83 -15.681 -1.409 5.514 1.00 3.86 H new ATOM 0 HD2 HIS A 83 -18.120 -4.552 4.198 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -15.613 -3.179 7.323 1.00 4.24 H new ATOM 1258 N LEU A 84 -17.935 -1.803 -0.210 1.00 3.56 N ATOM 1259 CA LEU A 84 -17.950 -0.825 -1.294 1.00 4.20 C ATOM 1260 C LEU A 84 -19.151 -0.981 -2.248 1.00 4.81 C ATOM 1261 O LEU A 84 -19.268 -0.223 -3.224 1.00 5.47 O ATOM 1262 CB LEU A 84 -16.649 -0.934 -2.083 1.00 4.05 C ATOM 1263 CG LEU A 84 -15.368 -0.895 -1.243 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -14.141 -0.995 -2.135 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -15.310 0.354 -0.355 1.00 3.49 C ATOM 0 H LEU A 84 -17.602 -2.729 -0.479 1.00 3.56 H new ATOM 0 HA LEU A 84 -18.048 0.159 -0.835 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -16.664 -1.865 -2.650 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -16.614 -0.120 -2.808 1.00 4.05 H new ATOM 0 HG LEU A 84 -15.379 -1.759 -0.579 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -13.241 -0.966 -1.521 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -14.171 -1.932 -2.691 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -14.130 -0.159 -2.834 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -14.387 0.345 0.225 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -15.337 1.246 -0.980 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -16.164 0.359 0.322 1.00 3.49 H new