USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=13 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 -158:sc= -0.13 (180deg=-0.716) USER MOD Single : A 45 SER OG : rot 112:sc= 0.603 USER MOD Single : A 47 GLN : amide:sc= -2.28! C(o=-2.3!,f=-4.7!) USER MOD Single : A 48 CYS SG : rot 89:sc= -5.44! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot -23:sc= 1.11 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -3.55! K(o=-3.5!,f=-0.25) USER MOD Single : A 54 THR OG1 : rot 129:sc= 0.854 USER MOD Single : A 57 CYS SG : rot 38:sc= 1.25 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 SER OG : rot -41:sc= 0.433 USER MOD Single : A 63 LYS NZ :NH3+ -158:sc= -0.0679 (180deg=-0.438) USER MOD Single : A 64 CYS SG : rot 9:sc= -3.23! USER MOD Single : A 67 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 HIS : no HD1:sc= -0.0623 X(o=-0.062,f=-0.39) USER MOD Single : A 74 LYS NZ :NH3+ -169:sc= 0.792 (180deg=0.425) USER MOD Single : A 80 CYS SG : rot 180:sc= 0 USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -2.575 5.677 2.264 1.00 5.27 N ATOM 639 CA MET A 44 -2.449 4.559 1.277 1.00 5.14 C ATOM 640 C MET A 44 -3.821 4.037 0.846 1.00 4.41 C ATOM 641 O MET A 44 -3.939 3.043 0.125 1.00 4.57 O ATOM 642 CB MET A 44 -1.554 3.421 1.800 1.00 5.83 C ATOM 643 CG MET A 44 -0.117 3.846 2.095 1.00 6.40 C ATOM 644 SD MET A 44 0.888 2.511 2.790 1.00 6.97 S ATOM 645 CE MET A 44 0.007 2.192 4.329 1.00 7.62 C ATOM 0 HA MET A 44 -1.958 4.969 0.395 1.00 5.14 H new ATOM 0 HB2 MET A 44 -1.996 3.014 2.710 1.00 5.83 H new ATOM 0 HB3 MET A 44 -1.540 2.616 1.065 1.00 5.83 H new ATOM 0 HG2 MET A 44 0.347 4.201 1.175 1.00 6.40 H new ATOM 0 HG3 MET A 44 -0.128 4.685 2.791 1.00 6.40 H new ATOM 0 HE1 MET A 44 0.677 1.704 5.037 1.00 7.62 H new ATOM 0 HE2 MET A 44 -0.342 3.135 4.750 1.00 7.62 H new ATOM 0 HE3 MET A 44 -0.847 1.544 4.132 1.00 7.62 H new ATOM 655 N SER A 45 -4.828 4.760 1.258 1.00 3.91 N ATOM 656 CA SER A 45 -6.186 4.530 0.960 1.00 3.31 C ATOM 657 C SER A 45 -6.778 3.159 1.300 1.00 3.15 C ATOM 658 O SER A 45 -6.977 2.838 2.468 1.00 3.30 O ATOM 659 CB SER A 45 -6.571 5.072 -0.396 1.00 3.27 C ATOM 660 OG SER A 45 -5.667 4.710 -1.428 1.00 3.82 O ATOM 0 H SER A 45 -4.694 5.579 1.851 1.00 3.91 H new ATOM 0 HA SER A 45 -6.705 5.130 1.707 1.00 3.31 H new ATOM 0 HB2 SER A 45 -7.567 4.711 -0.653 1.00 3.27 H new ATOM 0 HB3 SER A 45 -6.630 6.159 -0.341 1.00 3.27 H new ATOM 0 HG SER A 45 -6.109 4.094 -2.049 1.00 3.82 H new ATOM 666 N ILE A 46 -7.043 2.372 0.295 1.00 3.06 N ATOM 667 CA ILE A 46 -7.716 1.088 0.476 1.00 2.90 C ATOM 668 C ILE A 46 -6.906 -0.035 -0.175 1.00 3.39 C ATOM 669 O ILE A 46 -6.509 0.091 -1.291 1.00 3.76 O ATOM 670 CB ILE A 46 -9.130 1.132 -0.185 1.00 2.48 C ATOM 671 CG1 ILE A 46 -9.978 2.274 0.411 1.00 2.40 C ATOM 672 CG2 ILE A 46 -9.844 -0.204 -0.028 1.00 2.38 C ATOM 673 CD1 ILE A 46 -11.338 2.433 -0.240 1.00 2.53 C ATOM 0 H ILE A 46 -6.806 2.588 -0.673 1.00 3.06 H new ATOM 0 HA ILE A 46 -7.809 0.898 1.545 1.00 2.90 H new ATOM 0 HB ILE A 46 -8.998 1.324 -1.250 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -10.115 2.093 1.477 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -9.428 3.210 0.315 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -10.827 -0.149 -0.496 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -9.258 -0.988 -0.507 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -9.959 -0.433 1.031 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -11.874 3.256 0.233 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -11.211 2.646 -1.301 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -11.908 1.512 -0.121 1.00 2.53 H new ATOM 685 N GLN A 47 -6.687 -1.131 0.526 1.00 3.62 N ATOM 686 CA GLN A 47 -5.900 -2.244 -0.011 1.00 4.26 C ATOM 687 C GLN A 47 -6.820 -3.326 -0.567 1.00 4.05 C ATOM 688 O GLN A 47 -7.811 -3.686 0.042 1.00 3.59 O ATOM 689 CB GLN A 47 -4.975 -2.807 1.065 1.00 4.89 C ATOM 690 CG GLN A 47 -4.034 -3.945 0.630 1.00 5.73 C ATOM 691 CD GLN A 47 -3.206 -4.437 1.804 1.00 6.34 C ATOM 692 OE1 GLN A 47 -2.086 -4.856 1.641 1.00 6.66 O ATOM 693 NE2 GLN A 47 -3.776 -4.409 2.995 1.00 6.79 N ATOM 0 H GLN A 47 -7.040 -1.282 1.471 1.00 3.62 H new ATOM 0 HA GLN A 47 -5.281 -1.875 -0.829 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -4.367 -1.991 1.454 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -5.590 -3.168 1.890 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -4.618 -4.769 0.220 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -3.375 -3.595 -0.164 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -4.725 -4.048 3.098 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -3.268 -4.748 3.812 1.00 6.79 H new ATOM 702 N CYS A 48 -6.471 -3.804 -1.727 1.00 4.51 N ATOM 703 CA CYS A 48 -7.223 -4.810 -2.451 1.00 4.51 C ATOM 704 C CYS A 48 -7.130 -6.170 -1.790 1.00 4.78 C ATOM 705 O CYS A 48 -6.041 -6.635 -1.457 1.00 5.43 O ATOM 706 CB CYS A 48 -6.676 -4.905 -3.847 1.00 5.18 C ATOM 707 SG CYS A 48 -7.721 -5.800 -5.013 1.00 5.33 S ATOM 0 H CYS A 48 -5.630 -3.500 -2.217 1.00 4.51 H new ATOM 0 HA CYS A 48 -8.272 -4.513 -2.458 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -6.513 -3.897 -4.227 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -5.701 -5.392 -3.807 1.00 5.18 H new ATOM 0 HG CYS A 48 -8.553 -4.973 -5.573 1.00 5.33 H new ATOM 713 N LYS A 49 -8.284 -6.800 -1.652 1.00 4.37 N ATOM 714 CA LYS A 49 -8.473 -8.116 -1.038 1.00 4.60 C ATOM 715 C LYS A 49 -7.626 -9.196 -1.739 1.00 5.45 C ATOM 716 O LYS A 49 -7.223 -10.177 -1.124 1.00 5.91 O ATOM 717 CB LYS A 49 -9.926 -8.527 -1.228 1.00 4.03 C ATOM 718 CG LYS A 49 -10.395 -9.602 -0.276 1.00 4.13 C ATOM 719 CD LYS A 49 -11.491 -10.441 -0.878 1.00 4.80 C ATOM 720 CE LYS A 49 -10.967 -11.284 -2.037 1.00 5.08 C ATOM 721 NZ LYS A 49 -12.034 -12.101 -2.657 1.00 5.64 N ATOM 0 H LYS A 49 -9.161 -6.394 -1.979 1.00 4.37 H new ATOM 0 HA LYS A 49 -8.183 -8.040 0.010 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -10.559 -7.648 -1.106 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -10.062 -8.879 -2.251 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -9.554 -10.241 -0.006 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -10.753 -9.141 0.645 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -11.915 -11.092 -0.114 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -12.296 -9.795 -1.229 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -10.527 -10.631 -2.790 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -10.172 -11.938 -1.679 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -11.635 -12.658 -3.439 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -12.437 -12.743 -1.945 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -12.781 -11.477 -3.022 1.00 5.64 H new ATOM 735 N VAL A 50 -7.398 -8.997 -3.047 1.00 5.76 N ATOM 736 CA VAL A 50 -6.696 -9.985 -3.894 1.00 6.62 C ATOM 737 C VAL A 50 -5.275 -10.275 -3.417 1.00 7.31 C ATOM 738 O VAL A 50 -4.749 -11.355 -3.649 1.00 7.94 O ATOM 739 CB VAL A 50 -6.649 -9.558 -5.385 1.00 6.99 C ATOM 740 CG1 VAL A 50 -8.047 -9.272 -5.900 1.00 6.73 C ATOM 741 CG2 VAL A 50 -5.724 -8.369 -5.624 1.00 7.56 C ATOM 0 H VAL A 50 -7.690 -8.157 -3.547 1.00 5.76 H new ATOM 0 HA VAL A 50 -7.285 -10.898 -3.802 1.00 6.62 H new ATOM 0 HB VAL A 50 -6.232 -10.394 -5.946 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -7.995 -8.974 -6.947 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -8.659 -10.169 -5.808 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -8.493 -8.467 -5.315 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -5.728 -8.112 -6.683 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -6.071 -7.515 -5.042 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -4.711 -8.629 -5.318 1.00 7.56 H new ATOM 751 N CYS A 51 -4.671 -9.300 -2.766 1.00 7.22 N ATOM 752 CA CYS A 51 -3.331 -9.422 -2.279 1.00 7.91 C ATOM 753 C CYS A 51 -2.988 -8.195 -1.462 1.00 7.66 C ATOM 754 O CYS A 51 -3.395 -8.082 -0.314 1.00 7.62 O ATOM 755 CB CYS A 51 -2.309 -9.643 -3.443 1.00 8.65 C ATOM 756 SG CYS A 51 -0.579 -9.827 -2.966 1.00 9.28 S ATOM 0 H CYS A 51 -5.107 -8.400 -2.564 1.00 7.22 H new ATOM 0 HA CYS A 51 -3.265 -10.304 -1.642 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -2.608 -10.534 -3.996 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -2.386 -8.801 -4.130 1.00 8.65 H new ATOM 0 HG CYS A 51 -0.388 -9.274 -1.805 1.00 9.28 H new ATOM 762 N MET A 52 -2.271 -7.259 -2.067 1.00 7.53 N ATOM 763 CA MET A 52 -1.892 -6.046 -1.421 1.00 7.36 C ATOM 764 C MET A 52 -1.873 -4.891 -2.408 1.00 7.19 C ATOM 765 O MET A 52 -0.809 -4.304 -2.664 1.00 7.51 O ATOM 766 CB MET A 52 -0.507 -6.149 -0.767 1.00 8.14 C ATOM 767 CG MET A 52 -0.397 -7.034 0.462 1.00 8.25 C ATOM 768 SD MET A 52 -0.272 -8.810 0.116 1.00 9.18 S ATOM 769 CE MET A 52 -0.251 -9.460 1.785 1.00 9.44 C ATOM 0 H MET A 52 -1.941 -7.337 -3.029 1.00 7.53 H new ATOM 0 HA MET A 52 -2.636 -5.865 -0.645 1.00 7.36 H new ATOM 0 HB2 MET A 52 0.196 -6.516 -1.515 1.00 8.14 H new ATOM 0 HB3 MET A 52 -0.185 -5.144 -0.493 1.00 8.14 H new ATOM 0 HG2 MET A 52 0.478 -6.728 1.035 1.00 8.25 H new ATOM 0 HG3 MET A 52 -1.268 -6.862 1.094 1.00 8.25 H new ATOM 0 HE1 MET A 52 -0.177 -10.547 1.751 1.00 9.44 H new ATOM 0 HE2 MET A 52 0.606 -9.054 2.323 1.00 9.44 H new ATOM 0 HE3 MET A 52 -1.169 -9.175 2.298 1.00 9.44 H new ATOM 779 N GLN A 53 -3.012 -4.596 -3.019 1.00 6.77 N ATOM 780 CA GLN A 53 -3.082 -3.496 -4.022 1.00 6.78 C ATOM 781 C GLN A 53 -3.808 -2.360 -3.408 1.00 5.99 C ATOM 782 O GLN A 53 -4.104 -2.430 -2.249 1.00 5.51 O ATOM 783 CB GLN A 53 -3.781 -3.941 -5.315 1.00 7.00 C ATOM 784 CG GLN A 53 -3.187 -5.178 -5.898 1.00 7.73 C ATOM 785 CD GLN A 53 -1.715 -5.011 -6.195 1.00 8.54 C ATOM 786 OE1 GLN A 53 -1.319 -4.615 -7.276 1.00 9.11 O ATOM 787 NE2 GLN A 53 -0.916 -5.295 -5.223 1.00 8.65 N ATOM 0 H GLN A 53 -3.894 -5.081 -2.855 1.00 6.77 H new ATOM 0 HA GLN A 53 -2.070 -3.202 -4.299 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -4.838 -4.113 -5.110 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -3.725 -3.136 -6.048 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -3.326 -6.008 -5.206 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -3.715 -5.437 -6.816 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -1.292 -5.624 -4.334 1.00 8.65 H new ATOM 0 HE22 GLN A 53 0.091 -5.191 -5.344 1.00 8.65 H new ATOM 796 N THR A 54 -4.116 -1.344 -4.155 1.00 5.92 N ATOM 797 CA THR A 54 -4.772 -0.236 -3.548 1.00 5.23 C ATOM 798 C THR A 54 -5.825 0.402 -4.471 1.00 5.04 C ATOM 799 O THR A 54 -5.765 0.294 -5.700 1.00 5.63 O ATOM 800 CB THR A 54 -3.751 0.824 -3.022 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.421 1.900 -2.353 1.00 4.93 O ATOM 802 CG2 THR A 54 -2.939 1.379 -4.166 1.00 5.93 C ATOM 0 H THR A 54 -3.930 -1.261 -5.154 1.00 5.92 H new ATOM 0 HA THR A 54 -5.310 -0.629 -2.685 1.00 5.23 H new ATOM 0 HB THR A 54 -3.092 0.326 -2.311 1.00 5.45 H new ATOM 0 HG1 THR A 54 -4.010 2.047 -1.476 1.00 4.93 H new ATOM 0 HG21 THR A 54 -2.232 2.116 -3.786 1.00 5.93 H new ATOM 0 HG22 THR A 54 -2.394 0.570 -4.652 1.00 5.93 H new ATOM 0 HG23 THR A 54 -3.604 1.853 -4.888 1.00 5.93 H new ATOM 810 N PHE A 55 -6.783 1.012 -3.842 1.00 4.34 N ATOM 811 CA PHE A 55 -7.847 1.743 -4.458 1.00 4.27 C ATOM 812 C PHE A 55 -7.888 3.075 -3.744 1.00 3.93 C ATOM 813 O PHE A 55 -7.713 3.112 -2.532 1.00 3.54 O ATOM 814 CB PHE A 55 -9.194 1.030 -4.279 1.00 3.91 C ATOM 815 CG PHE A 55 -9.294 -0.324 -4.920 1.00 4.29 C ATOM 816 CD1 PHE A 55 -9.598 -0.466 -6.268 1.00 4.83 C ATOM 817 CD2 PHE A 55 -9.049 -1.467 -4.166 1.00 4.24 C ATOM 818 CE1 PHE A 55 -9.670 -1.716 -6.833 1.00 5.27 C ATOM 819 CE2 PHE A 55 -9.121 -2.719 -4.742 1.00 4.63 C ATOM 820 CZ PHE A 55 -9.534 -2.807 -6.132 1.00 5.13 C ATOM 0 H PHE A 55 -6.846 1.012 -2.824 1.00 4.34 H new ATOM 0 HA PHE A 55 -7.678 1.843 -5.530 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -9.391 0.924 -3.212 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -9.980 1.666 -4.687 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -9.778 0.410 -6.874 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -8.800 -1.374 -3.119 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -9.845 -1.798 -7.895 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -8.878 -3.606 -4.177 1.00 4.63 H new ATOM 0 HZ PHE A 55 -9.727 -3.770 -6.582 1.00 5.13 H new ATOM 830 N ILE A 56 -8.113 4.144 -4.473 1.00 4.24 N ATOM 831 CA ILE A 56 -8.039 5.488 -3.907 1.00 4.10 C ATOM 832 C ILE A 56 -9.163 5.728 -2.883 1.00 3.68 C ATOM 833 O ILE A 56 -10.268 5.201 -3.013 1.00 3.75 O ATOM 834 CB ILE A 56 -8.124 6.566 -5.030 1.00 4.78 C ATOM 835 CG1 ILE A 56 -7.795 7.998 -4.517 1.00 4.73 C ATOM 836 CG2 ILE A 56 -9.464 6.515 -5.760 1.00 5.23 C ATOM 837 CD1 ILE A 56 -6.330 8.218 -4.203 1.00 4.53 C ATOM 0 H ILE A 56 -8.350 4.117 -5.465 1.00 4.24 H new ATOM 0 HA ILE A 56 -7.079 5.572 -3.398 1.00 4.10 H new ATOM 0 HB ILE A 56 -7.349 6.318 -5.755 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -8.108 8.723 -5.269 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -8.382 8.195 -3.620 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -9.485 7.281 -6.535 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -9.593 5.533 -6.216 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -10.272 6.694 -5.051 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -6.183 9.239 -3.852 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -6.015 7.519 -3.428 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -5.737 8.055 -5.103 1.00 4.53 H new ATOM 849 N CYS A 57 -8.869 6.523 -1.884 1.00 3.44 N ATOM 850 CA CYS A 57 -9.823 6.858 -0.863 1.00 3.38 C ATOM 851 C CYS A 57 -10.810 7.921 -1.343 1.00 3.93 C ATOM 852 O CYS A 57 -10.679 9.112 -1.034 1.00 4.21 O ATOM 853 CB CYS A 57 -9.105 7.282 0.441 1.00 3.28 C ATOM 854 SG CYS A 57 -10.161 7.836 1.790 1.00 4.03 S ATOM 0 H CYS A 57 -7.955 6.957 -1.758 1.00 3.44 H new ATOM 0 HA CYS A 57 -10.407 5.965 -0.642 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -8.512 6.438 0.795 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -8.407 8.084 0.202 1.00 3.28 H new ATOM 0 HG CYS A 57 -11.244 7.118 1.816 1.00 4.03 H new ATOM 860 N THR A 58 -11.712 7.514 -2.206 1.00 4.31 N ATOM 861 CA THR A 58 -12.816 8.366 -2.587 1.00 5.03 C ATOM 862 C THR A 58 -13.898 8.325 -1.518 1.00 5.13 C ATOM 863 O THR A 58 -14.712 9.230 -1.398 1.00 5.79 O ATOM 864 CB THR A 58 -13.393 7.991 -3.954 1.00 5.61 C ATOM 865 OG1 THR A 58 -13.559 6.567 -4.037 1.00 6.01 O ATOM 866 CG2 THR A 58 -12.518 8.500 -5.085 1.00 5.89 C ATOM 0 H THR A 58 -11.704 6.599 -2.657 1.00 4.31 H new ATOM 0 HA THR A 58 -12.433 9.383 -2.673 1.00 5.03 H new ATOM 0 HB THR A 58 -14.367 8.469 -4.059 1.00 5.61 H new ATOM 0 HG1 THR A 58 -13.930 6.331 -4.913 1.00 6.01 H new ATOM 0 HG21 THR A 58 -12.957 8.216 -6.041 1.00 5.89 H new ATOM 0 HG22 THR A 58 -12.445 9.586 -5.028 1.00 5.89 H new ATOM 0 HG23 THR A 58 -11.523 8.064 -4.999 1.00 5.89 H new ATOM 874 N THR A 59 -13.892 7.269 -0.741 1.00 4.66 N ATOM 875 CA THR A 59 -14.814 7.135 0.340 1.00 4.98 C ATOM 876 C THR A 59 -14.016 7.101 1.653 1.00 4.60 C ATOM 877 O THR A 59 -12.877 6.655 1.668 1.00 4.34 O ATOM 878 CB THR A 59 -15.675 5.853 0.179 1.00 5.47 C ATOM 879 OG1 THR A 59 -16.253 5.855 -1.132 1.00 6.19 O ATOM 880 CG2 THR A 59 -16.814 5.842 1.201 1.00 5.90 C ATOM 0 H THR A 59 -13.247 6.486 -0.847 1.00 4.66 H new ATOM 0 HA THR A 59 -15.500 7.982 0.348 1.00 4.98 H new ATOM 0 HB THR A 59 -15.042 4.979 0.332 1.00 5.47 H new ATOM 0 HG1 THR A 59 -16.799 5.050 -1.250 1.00 6.19 H new ATOM 0 HG21 THR A 59 -17.408 4.937 1.074 1.00 5.90 H new ATOM 0 HG22 THR A 59 -16.399 5.866 2.209 1.00 5.90 H new ATOM 0 HG23 THR A 59 -17.448 6.716 1.049 1.00 5.90 H new ATOM 888 N SER A 60 -14.616 7.564 2.730 1.00 4.93 N ATOM 889 CA SER A 60 -13.945 7.667 4.026 1.00 5.08 C ATOM 890 C SER A 60 -13.964 6.298 4.783 1.00 4.91 C ATOM 891 O SER A 60 -13.678 6.243 5.974 1.00 5.44 O ATOM 892 CB SER A 60 -14.652 8.787 4.851 1.00 5.82 C ATOM 893 OG SER A 60 -14.017 9.054 6.095 1.00 6.47 O ATOM 0 H SER A 60 -15.585 7.882 2.740 1.00 4.93 H new ATOM 0 HA SER A 60 -12.896 7.926 3.882 1.00 5.08 H new ATOM 0 HB2 SER A 60 -14.678 9.703 4.260 1.00 5.82 H new ATOM 0 HB3 SER A 60 -15.686 8.496 5.034 1.00 5.82 H new ATOM 0 HG SER A 60 -13.746 8.210 6.512 1.00 6.47 H new ATOM 899 N GLU A 61 -14.281 5.196 4.053 1.00 4.39 N ATOM 900 CA GLU A 61 -14.424 3.825 4.632 1.00 4.24 C ATOM 901 C GLU A 61 -15.597 3.739 5.608 1.00 4.81 C ATOM 902 O GLU A 61 -16.515 3.031 5.381 1.00 4.86 O ATOM 903 CB GLU A 61 -13.110 3.308 5.288 1.00 4.06 C ATOM 904 CG GLU A 61 -13.256 2.032 6.167 1.00 4.21 C ATOM 905 CD GLU A 61 -13.709 0.757 5.434 1.00 4.27 C ATOM 906 OE1 GLU A 61 -14.883 0.701 5.020 1.00 4.60 O ATOM 907 OE2 GLU A 61 -12.868 -0.145 5.211 1.00 4.34 O ATOM 0 H GLU A 61 -14.445 5.229 3.047 1.00 4.39 H new ATOM 0 HA GLU A 61 -14.639 3.165 3.792 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -12.387 3.103 4.499 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -12.693 4.106 5.903 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -12.297 1.832 6.644 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -13.970 2.243 6.963 1.00 4.21 H new ATOM 914 N VAL A 62 -15.570 4.506 6.664 1.00 5.34 N ATOM 915 CA VAL A 62 -16.590 4.437 7.685 1.00 6.05 C ATOM 916 C VAL A 62 -17.995 4.695 7.113 1.00 6.40 C ATOM 917 O VAL A 62 -18.988 4.137 7.594 1.00 6.81 O ATOM 918 CB VAL A 62 -16.254 5.392 8.845 1.00 6.66 C ATOM 919 CG1 VAL A 62 -17.322 5.358 9.911 1.00 7.23 C ATOM 920 CG2 VAL A 62 -14.918 4.997 9.433 1.00 7.09 C ATOM 0 H VAL A 62 -14.842 5.197 6.845 1.00 5.34 H new ATOM 0 HA VAL A 62 -16.604 3.421 8.080 1.00 6.05 H new ATOM 0 HB VAL A 62 -16.206 6.411 8.460 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -17.055 6.043 10.716 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -18.276 5.660 9.480 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -17.407 4.347 10.309 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -14.670 5.667 10.256 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -14.972 3.973 9.803 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -14.148 5.065 8.665 1.00 7.09 H new ATOM 930 N LYS A 63 -18.067 5.484 6.045 1.00 6.35 N ATOM 931 CA LYS A 63 -19.342 5.751 5.417 1.00 6.86 C ATOM 932 C LYS A 63 -19.752 4.540 4.558 1.00 6.61 C ATOM 933 O LYS A 63 -20.920 4.180 4.500 1.00 7.11 O ATOM 934 CB LYS A 63 -19.304 7.093 4.619 1.00 7.01 C ATOM 935 CG LYS A 63 -20.692 7.634 4.173 1.00 7.83 C ATOM 936 CD LYS A 63 -21.317 6.877 3.000 1.00 8.08 C ATOM 937 CE LYS A 63 -20.693 7.290 1.677 1.00 8.93 C ATOM 938 NZ LYS A 63 -21.038 8.691 1.334 1.00 9.36 N ATOM 0 H LYS A 63 -17.267 5.940 5.607 1.00 6.35 H new ATOM 0 HA LYS A 63 -20.110 5.885 6.179 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -18.817 7.850 5.234 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -18.684 6.954 3.734 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -21.375 7.592 5.022 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -20.588 8.684 3.899 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -21.187 5.805 3.146 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -22.390 7.067 2.973 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -19.610 7.183 1.734 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -21.038 6.624 0.886 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -20.935 8.833 0.309 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -22.021 8.885 1.614 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -20.400 9.339 1.839 1.00 9.36 H new ATOM 952 N CYS A 64 -18.788 3.882 3.931 1.00 5.90 N ATOM 953 CA CYS A 64 -19.115 2.699 3.162 1.00 5.63 C ATOM 954 C CYS A 64 -19.352 1.542 4.097 1.00 5.60 C ATOM 955 O CYS A 64 -20.155 0.697 3.827 1.00 5.71 O ATOM 956 CB CYS A 64 -18.068 2.374 2.072 1.00 4.97 C ATOM 957 SG CYS A 64 -16.365 2.168 2.623 1.00 4.95 S ATOM 0 H CYS A 64 -17.801 4.140 3.939 1.00 5.90 H new ATOM 0 HA CYS A 64 -20.034 2.898 2.611 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -18.375 1.458 1.567 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -18.091 3.171 1.329 1.00 4.97 H new ATOM 0 HG CYS A 64 -16.329 2.149 3.922 1.00 4.95 H new ATOM 963 N ARG A 65 -18.666 1.584 5.230 1.00 5.62 N ATOM 964 CA ARG A 65 -18.771 0.620 6.290 1.00 5.84 C ATOM 965 C ARG A 65 -20.196 0.481 6.797 1.00 6.60 C ATOM 966 O ARG A 65 -20.754 -0.613 6.761 1.00 6.69 O ATOM 967 CB ARG A 65 -17.849 1.010 7.440 1.00 5.99 C ATOM 968 CG ARG A 65 -18.109 0.226 8.675 1.00 5.98 C ATOM 969 CD ARG A 65 -17.210 0.617 9.813 1.00 6.32 C ATOM 970 NE ARG A 65 -17.606 -0.097 11.032 1.00 6.70 N ATOM 971 CZ ARG A 65 -16.930 -0.147 12.170 1.00 7.13 C ATOM 972 NH1 ARG A 65 -15.729 0.449 12.279 1.00 7.25 N ATOM 973 NH2 ARG A 65 -17.450 -0.799 13.205 1.00 7.69 N ATOM 0 H ARG A 65 -17.996 2.326 5.434 1.00 5.62 H new ATOM 0 HA ARG A 65 -18.470 -0.346 5.885 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -16.813 0.866 7.134 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -17.973 2.071 7.656 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -19.148 0.363 8.975 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -17.976 -0.835 8.461 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -16.174 0.385 9.566 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -17.265 1.693 9.978 1.00 6.32 H new ATOM 0 HE ARG A 65 -18.490 -0.605 11.000 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -15.331 0.945 11.481 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -15.216 0.405 13.159 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -18.359 -1.253 13.117 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -16.940 -0.845 14.087 1.00 7.69 H new ATOM 987 N GLU A 66 -20.782 1.590 7.269 1.00 7.20 N ATOM 988 CA GLU A 66 -22.153 1.580 7.803 1.00 8.03 C ATOM 989 C GLU A 66 -23.137 1.173 6.697 1.00 8.03 C ATOM 990 O GLU A 66 -24.131 0.484 6.922 1.00 8.42 O ATOM 991 CB GLU A 66 -22.506 2.968 8.360 1.00 8.67 C ATOM 992 CG GLU A 66 -22.454 4.084 7.331 1.00 8.45 C ATOM 993 CD GLU A 66 -22.802 5.433 7.896 1.00 9.17 C ATOM 994 OE1 GLU A 66 -24.003 5.761 7.962 1.00 9.78 O ATOM 995 OE2 GLU A 66 -21.878 6.197 8.245 1.00 9.24 O ATOM 0 H GLU A 66 -20.330 2.504 7.292 1.00 7.20 H new ATOM 0 HA GLU A 66 -22.222 0.855 8.614 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -23.507 2.931 8.789 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -21.820 3.206 9.173 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -21.453 4.125 6.901 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -23.141 3.851 6.518 1.00 8.45 H new ATOM 1002 N HIS A 67 -22.790 1.575 5.506 1.00 7.64 N ATOM 1003 CA HIS A 67 -23.539 1.329 4.305 1.00 7.74 C ATOM 1004 C HIS A 67 -23.322 -0.121 3.811 1.00 7.19 C ATOM 1005 O HIS A 67 -24.055 -0.619 2.944 1.00 7.42 O ATOM 1006 CB HIS A 67 -23.081 2.402 3.283 1.00 7.65 C ATOM 1007 CG HIS A 67 -23.551 2.291 1.877 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -24.563 3.058 1.348 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -23.073 1.555 0.867 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -24.685 2.800 0.067 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -23.786 1.894 -0.269 1.00 8.28 N ATOM 0 H HIS A 67 -21.937 2.108 5.338 1.00 7.64 H new ATOM 0 HA HIS A 67 -24.614 1.412 4.465 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -23.395 3.375 3.661 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -21.991 2.402 3.269 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -22.276 0.829 0.928 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -25.402 3.254 -0.601 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -23.642 1.511 -1.203 1.00 8.28 H new ATOM 1020 N ALA A 68 -22.327 -0.782 4.362 1.00 6.53 N ATOM 1021 CA ALA A 68 -22.024 -2.154 4.026 1.00 6.01 C ATOM 1022 C ALA A 68 -22.623 -3.076 5.066 1.00 6.43 C ATOM 1023 O ALA A 68 -23.281 -4.042 4.715 1.00 6.43 O ATOM 1024 CB ALA A 68 -20.519 -2.385 3.953 1.00 5.28 C ATOM 0 H ALA A 68 -21.702 -0.379 5.060 1.00 6.53 H new ATOM 0 HA ALA A 68 -22.453 -2.366 3.047 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -20.323 -3.426 3.698 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -20.088 -1.737 3.190 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -20.069 -2.157 4.919 1.00 5.28 H new ATOM 1030 N GLU A 69 -22.403 -2.750 6.349 1.00 6.88 N ATOM 1031 CA GLU A 69 -22.907 -3.551 7.483 1.00 7.44 C ATOM 1032 C GLU A 69 -24.410 -3.761 7.397 1.00 8.10 C ATOM 1033 O GLU A 69 -24.914 -4.848 7.683 1.00 8.50 O ATOM 1034 CB GLU A 69 -22.535 -2.906 8.847 1.00 7.93 C ATOM 1035 CG GLU A 69 -21.044 -2.942 9.195 1.00 7.64 C ATOM 1036 CD GLU A 69 -20.715 -2.318 10.560 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -21.245 -2.792 11.584 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -19.922 -1.359 10.619 1.00 7.77 O ATOM 0 H GLU A 69 -21.872 -1.926 6.633 1.00 6.88 H new ATOM 0 HA GLU A 69 -22.422 -4.525 7.420 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -22.867 -1.868 8.843 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -23.089 -3.415 9.636 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -20.702 -3.977 9.186 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -20.486 -2.416 8.420 1.00 7.64 H new ATOM 1045 N ALA A 70 -25.115 -2.736 6.953 1.00 8.29 N ATOM 1046 CA ALA A 70 -26.562 -2.792 6.861 1.00 8.98 C ATOM 1047 C ALA A 70 -27.043 -3.371 5.514 1.00 8.74 C ATOM 1048 O ALA A 70 -28.254 -3.453 5.268 1.00 9.31 O ATOM 1049 CB ALA A 70 -27.147 -1.406 7.104 1.00 9.41 C ATOM 0 H ALA A 70 -24.707 -1.852 6.650 1.00 8.29 H new ATOM 0 HA ALA A 70 -26.920 -3.473 7.633 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -28.234 -1.452 7.034 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -26.862 -1.060 8.097 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -26.764 -0.713 6.355 1.00 9.41 H new ATOM 1055 N LYS A 71 -26.101 -3.788 4.653 1.00 7.94 N ATOM 1056 CA LYS A 71 -26.444 -4.324 3.336 1.00 7.72 C ATOM 1057 C LYS A 71 -25.606 -5.553 2.999 1.00 7.00 C ATOM 1058 O LYS A 71 -26.037 -6.684 3.212 1.00 7.10 O ATOM 1059 CB LYS A 71 -26.259 -3.263 2.220 1.00 7.70 C ATOM 1060 CG LYS A 71 -27.168 -2.050 2.311 1.00 8.55 C ATOM 1061 CD LYS A 71 -28.622 -2.455 2.206 1.00 9.28 C ATOM 1062 CE LYS A 71 -29.543 -1.257 2.271 1.00 10.04 C ATOM 1063 NZ LYS A 71 -30.956 -1.669 2.228 1.00 10.32 N ATOM 0 H LYS A 71 -25.100 -3.762 4.849 1.00 7.94 H new ATOM 0 HA LYS A 71 -27.495 -4.609 3.383 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -25.224 -2.921 2.236 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -26.421 -3.744 1.255 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -26.998 -1.533 3.255 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -26.924 -1.347 1.514 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -28.784 -2.988 1.269 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -28.866 -3.146 3.013 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -29.352 -0.698 3.187 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -29.331 -0.587 1.438 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -31.565 -0.827 2.274 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -31.141 -2.182 1.343 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -31.161 -2.289 3.037 1.00 10.32 H new ATOM 1077 N HIS A 72 -24.384 -5.292 2.521 1.00 6.33 N ATOM 1078 CA HIS A 72 -23.420 -6.299 2.052 1.00 5.62 C ATOM 1079 C HIS A 72 -24.042 -7.432 1.198 1.00 5.65 C ATOM 1080 O HIS A 72 -24.045 -8.579 1.606 1.00 5.60 O ATOM 1081 CB HIS A 72 -22.456 -6.816 3.162 1.00 5.47 C ATOM 1082 CG HIS A 72 -23.093 -7.584 4.309 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -23.131 -8.958 4.359 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -23.670 -7.161 5.459 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -23.695 -9.347 5.477 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -24.036 -8.280 6.172 1.00 7.47 N ATOM 0 H HIS A 72 -24.025 -4.340 2.447 1.00 6.33 H new ATOM 0 HA HIS A 72 -22.785 -5.751 1.357 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -21.710 -7.458 2.694 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -21.924 -5.960 3.578 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -23.816 -6.134 5.761 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -23.854 -10.372 5.779 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -24.494 -8.283 7.084 1.00 7.47 H new ATOM 1095 N PRO A 73 -24.625 -7.068 0.004 1.00 5.90 N ATOM 1096 CA PRO A 73 -25.269 -8.022 -0.928 1.00 6.06 C ATOM 1097 C PRO A 73 -24.450 -9.292 -1.186 1.00 5.49 C ATOM 1098 O PRO A 73 -24.939 -10.397 -0.948 1.00 5.49 O ATOM 1099 CB PRO A 73 -25.405 -7.203 -2.212 1.00 6.60 C ATOM 1100 CG PRO A 73 -25.621 -5.819 -1.717 1.00 6.81 C ATOM 1101 CD PRO A 73 -24.745 -5.686 -0.502 1.00 6.21 C ATOM 0 HA PRO A 73 -26.209 -8.397 -0.523 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -24.510 -7.273 -2.830 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -26.241 -7.547 -2.821 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -25.353 -5.084 -2.476 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -26.668 -5.651 -1.466 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -23.771 -5.268 -0.756 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -25.191 -5.026 0.242 1.00 6.21 H new ATOM 1109 N LYS A 74 -23.199 -9.128 -1.654 1.00 5.12 N ATOM 1110 CA LYS A 74 -22.327 -10.283 -1.947 1.00 4.75 C ATOM 1111 C LYS A 74 -20.930 -9.840 -2.407 1.00 4.46 C ATOM 1112 O LYS A 74 -19.983 -10.608 -2.292 1.00 4.75 O ATOM 1113 CB LYS A 74 -22.957 -11.241 -2.998 1.00 5.23 C ATOM 1114 CG LYS A 74 -23.119 -10.670 -4.414 1.00 5.74 C ATOM 1115 CD LYS A 74 -23.864 -11.655 -5.311 1.00 6.36 C ATOM 1116 CE LYS A 74 -23.892 -11.207 -6.767 1.00 6.91 C ATOM 1117 NZ LYS A 74 -24.461 -9.850 -6.955 1.00 7.32 N ATOM 0 H LYS A 74 -22.772 -8.220 -1.836 1.00 5.12 H new ATOM 0 HA LYS A 74 -22.223 -10.831 -1.011 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -22.342 -12.139 -3.057 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -23.938 -11.550 -2.637 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -23.663 -9.726 -4.371 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -22.139 -10.454 -4.839 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -23.389 -12.634 -5.244 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -24.886 -11.771 -4.949 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -22.877 -11.226 -7.165 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -24.475 -11.921 -7.348 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -24.624 -9.679 -7.968 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -25.363 -9.777 -6.442 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -23.795 -9.140 -6.587 1.00 7.32 H new ATOM 1131 N ALA A 75 -20.834 -8.595 -2.942 1.00 4.19 N ATOM 1132 CA ALA A 75 -19.584 -8.006 -3.449 1.00 4.02 C ATOM 1133 C ALA A 75 -19.198 -8.624 -4.802 1.00 4.43 C ATOM 1134 O ALA A 75 -18.740 -9.755 -4.892 1.00 4.52 O ATOM 1135 CB ALA A 75 -18.440 -8.046 -2.418 1.00 3.36 C ATOM 0 H ALA A 75 -21.636 -7.971 -3.031 1.00 4.19 H new ATOM 0 HA ALA A 75 -19.769 -6.945 -3.620 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -17.545 -7.598 -2.850 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -18.732 -7.488 -1.528 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -18.232 -9.081 -2.145 1.00 3.36 H new ATOM 1141 N ASP A 76 -19.450 -7.867 -5.848 1.00 5.01 N ATOM 1142 CA ASP A 76 -19.222 -8.309 -7.223 1.00 5.63 C ATOM 1143 C ASP A 76 -17.932 -7.755 -7.769 1.00 5.81 C ATOM 1144 O ASP A 76 -16.882 -8.379 -7.684 1.00 5.63 O ATOM 1145 CB ASP A 76 -20.374 -7.855 -8.126 1.00 6.39 C ATOM 1146 CG ASP A 76 -21.711 -8.477 -7.782 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -22.276 -8.130 -6.744 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -22.191 -9.365 -8.542 1.00 6.80 O ATOM 0 H ASP A 76 -19.822 -6.920 -5.777 1.00 5.01 H new ATOM 0 HA ASP A 76 -19.164 -9.397 -7.210 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -20.463 -6.770 -8.065 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -20.128 -8.097 -9.160 1.00 6.39 H new ATOM 1153 N VAL A 77 -17.993 -6.547 -8.305 1.00 6.30 N ATOM 1154 CA VAL A 77 -16.790 -5.886 -8.795 1.00 6.58 C ATOM 1155 C VAL A 77 -16.074 -5.249 -7.628 1.00 5.93 C ATOM 1156 O VAL A 77 -14.914 -4.896 -7.702 1.00 6.00 O ATOM 1157 CB VAL A 77 -17.089 -4.827 -9.903 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -17.720 -5.484 -11.126 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -17.981 -3.712 -9.380 1.00 7.55 C ATOM 0 H VAL A 77 -18.852 -6.007 -8.412 1.00 6.30 H new ATOM 0 HA VAL A 77 -16.157 -6.641 -9.261 1.00 6.58 H new ATOM 0 HB VAL A 77 -16.138 -4.385 -10.199 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -17.919 -4.726 -11.884 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -17.037 -6.231 -11.530 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -18.655 -5.965 -10.839 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -18.169 -2.992 -10.177 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -18.927 -4.132 -9.040 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -17.487 -3.211 -8.548 1.00 7.55 H new ATOM 1169 N VAL A 78 -16.800 -5.131 -6.534 1.00 5.38 N ATOM 1170 CA VAL A 78 -16.270 -4.602 -5.314 1.00 4.74 C ATOM 1171 C VAL A 78 -15.857 -5.755 -4.403 1.00 4.00 C ATOM 1172 O VAL A 78 -15.558 -5.556 -3.264 1.00 3.42 O ATOM 1173 CB VAL A 78 -17.282 -3.672 -4.579 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -17.683 -2.491 -5.455 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -18.514 -4.442 -4.100 1.00 4.70 C ATOM 0 H VAL A 78 -17.781 -5.405 -6.477 1.00 5.38 H new ATOM 0 HA VAL A 78 -15.403 -3.991 -5.564 1.00 4.74 H new ATOM 0 HB VAL A 78 -16.777 -3.280 -3.696 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -18.389 -1.861 -4.915 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -16.797 -1.909 -5.708 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -18.150 -2.858 -6.369 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -19.195 -3.759 -3.593 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -19.019 -4.889 -4.956 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -18.206 -5.227 -3.409 1.00 4.70 H new ATOM 1185 N ALA A 79 -15.832 -6.981 -4.952 1.00 4.18 N ATOM 1186 CA ALA A 79 -15.381 -8.187 -4.206 1.00 3.76 C ATOM 1187 C ALA A 79 -13.910 -8.081 -3.797 1.00 3.69 C ATOM 1188 O ALA A 79 -13.400 -8.884 -3.017 1.00 3.56 O ATOM 1189 CB ALA A 79 -15.597 -9.435 -5.036 1.00 4.24 C ATOM 0 H ALA A 79 -16.118 -7.172 -5.912 1.00 4.18 H new ATOM 0 HA ALA A 79 -15.980 -8.252 -3.297 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -15.262 -10.307 -4.475 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -16.657 -9.538 -5.269 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -15.028 -9.359 -5.963 1.00 4.24 H new ATOM 1195 N CYS A 80 -13.241 -7.094 -4.351 1.00 4.00 N ATOM 1196 CA CYS A 80 -11.866 -6.805 -4.038 1.00 4.07 C ATOM 1197 C CYS A 80 -11.765 -5.965 -2.769 1.00 3.33 C ATOM 1198 O CYS A 80 -10.676 -5.730 -2.267 1.00 3.38 O ATOM 1199 CB CYS A 80 -11.233 -6.102 -5.213 1.00 4.73 C ATOM 1200 SG CYS A 80 -11.224 -7.081 -6.741 1.00 5.60 S ATOM 0 H CYS A 80 -13.647 -6.462 -5.042 1.00 4.00 H new ATOM 0 HA CYS A 80 -11.331 -7.736 -3.851 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -11.766 -5.169 -5.395 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -10.207 -5.839 -4.956 1.00 4.73 H new ATOM 0 HG CYS A 80 -10.664 -6.395 -7.693 1.00 5.60 H new ATOM 1206 N PHE A 81 -12.903 -5.509 -2.281 1.00 2.86 N ATOM 1207 CA PHE A 81 -13.004 -4.857 -0.995 1.00 2.27 C ATOM 1208 C PHE A 81 -14.477 -4.794 -0.622 1.00 2.17 C ATOM 1209 O PHE A 81 -15.154 -3.812 -0.905 1.00 2.52 O ATOM 1210 CB PHE A 81 -12.381 -3.456 -0.983 1.00 2.41 C ATOM 1211 CG PHE A 81 -12.072 -2.975 0.415 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -10.907 -3.383 1.037 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -12.920 -2.118 1.101 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -10.599 -2.967 2.315 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -12.620 -1.699 2.381 1.00 4.57 C ATOM 1216 CZ PHE A 81 -11.453 -2.115 2.982 1.00 5.13 C ATOM 0 H PHE A 81 -13.792 -5.583 -2.775 1.00 2.86 H new ATOM 0 HA PHE A 81 -12.439 -5.436 -0.264 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -11.464 -3.464 -1.572 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -13.063 -2.754 -1.463 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -10.227 -4.038 0.513 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -13.827 -1.774 0.627 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -9.692 -3.308 2.792 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -13.299 -1.046 2.910 1.00 4.57 H new ATOM 0 HZ PHE A 81 -11.207 -1.774 3.977 1.00 5.13 H new ATOM 1226 N PRO A 82 -15.020 -5.897 -0.037 1.00 2.09 N ATOM 1227 CA PRO A 82 -16.481 -6.051 0.255 1.00 2.39 C ATOM 1228 C PRO A 82 -17.119 -4.977 1.165 1.00 2.74 C ATOM 1229 O PRO A 82 -18.308 -5.053 1.457 1.00 3.27 O ATOM 1230 CB PRO A 82 -16.566 -7.435 0.919 1.00 2.47 C ATOM 1231 CG PRO A 82 -15.355 -8.161 0.449 1.00 2.41 C ATOM 1232 CD PRO A 82 -14.267 -7.128 0.339 1.00 2.19 C ATOM 0 HA PRO A 82 -17.048 -5.936 -0.669 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -16.579 -7.352 2.006 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -17.477 -7.957 0.628 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -15.076 -8.948 1.149 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -15.536 -8.640 -0.513 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -13.731 -7.003 1.280 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -13.528 -7.397 -0.416 1.00 2.19 H new ATOM 1240 N HIS A 83 -16.362 -3.989 1.593 1.00 2.68 N ATOM 1241 CA HIS A 83 -16.938 -2.923 2.432 1.00 3.26 C ATOM 1242 C HIS A 83 -17.495 -1.798 1.612 1.00 3.66 C ATOM 1243 O HIS A 83 -18.138 -0.913 2.143 1.00 4.25 O ATOM 1244 CB HIS A 83 -15.983 -2.375 3.506 1.00 3.25 C ATOM 1245 CG HIS A 83 -15.750 -3.269 4.680 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.446 -3.140 5.866 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -14.888 -4.292 4.866 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -16.025 -4.044 6.724 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -15.080 -4.761 6.148 1.00 4.19 N ATOM 0 H HIS A 83 -15.368 -3.889 1.388 1.00 2.68 H new ATOM 0 HA HIS A 83 -17.754 -3.411 2.965 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -15.022 -2.162 3.038 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -16.378 -1.426 3.868 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -14.180 -4.672 4.144 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -16.392 -4.177 7.731 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -14.575 -5.535 6.580 1.00 4.19 H new ATOM 1258 N LEU A 84 -17.267 -1.838 0.330 1.00 3.56 N ATOM 1259 CA LEU A 84 -17.750 -0.770 -0.519 1.00 4.20 C ATOM 1260 C LEU A 84 -19.157 -1.104 -0.995 1.00 4.81 C ATOM 1261 O LEU A 84 -20.023 -0.218 -1.103 1.00 5.47 O ATOM 1262 CB LEU A 84 -16.797 -0.592 -1.705 1.00 4.05 C ATOM 1263 CG LEU A 84 -15.299 -0.452 -1.334 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -14.444 -0.274 -2.582 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -15.052 0.693 -0.320 1.00 3.49 C ATOM 0 H LEU A 84 -16.760 -2.581 -0.150 1.00 3.56 H new ATOM 0 HA LEU A 84 -17.785 0.166 0.038 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -16.911 -1.446 -2.373 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -17.100 0.293 -2.264 1.00 4.05 H new ATOM 0 HG LEU A 84 -15.001 -1.379 -0.844 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -13.397 -0.178 -2.295 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -14.564 -1.141 -3.232 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -14.758 0.624 -3.113 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -13.988 0.752 -0.090 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -15.384 1.638 -0.750 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -15.610 0.495 0.595 1.00 3.49 H new