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 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 112:sc= 0.807 USER MOD Single : A 47 GLN : amide:sc= -0.0132 K(o=-0.013,f=-0.75!) USER MOD Single : A 48 CYS SG : rot 113:sc= -5.77! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 CYS SG : rot 8:sc= 0.298 USER MOD Single : A 52 MET CE :methyl 161:sc= -0.117 (180deg=-0.589) USER MOD Single : A 53 GLN : amide:sc= -2.43! K(o=-2.4!,f=-0.053) USER MOD Single : A 54 THR OG1 : rot 42:sc= 1.02 USER MOD Single : A 57 CYS SG : rot -28:sc= 0.0343 USER MOD Single : A 58 THR OG1 : rot -33:sc= 0.596 USER MOD Single : A 59 THR OG1 : rot -4:sc= 0.457 USER MOD Single : A 60 SER OG : rot 180:sc= -0.242 USER MOD Single : A 63 LYS NZ :NH3+ 169:sc= -0.0513 (180deg=-0.202) USER MOD Single : A 64 CYS SG : rot -5:sc= -1.71 USER MOD Single : A 67 HIS : no HD1:sc= -0.543 K(o=-0.54,f=0.014) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 HIS : no HD1:sc= -0.285 X(o=-0.28,f=-0.32) USER MOD Single : A 74 LYS NZ :NH3+ -169:sc=-0.00974 (180deg=-0.165) USER MOD Single : A 80 CYS SG : rot 146:sc= 0.129 USER MOD Single : A 83 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 638 N MET A 44 -6.896 7.387 11.016 1.00 5.27 N ATOM 639 CA MET A 44 -6.407 5.986 11.054 1.00 5.14 C ATOM 640 C MET A 44 -6.674 5.244 9.746 1.00 4.41 C ATOM 641 O MET A 44 -6.551 4.028 9.674 1.00 4.57 O ATOM 642 CB MET A 44 -6.925 5.194 12.283 1.00 5.83 C ATOM 643 CG MET A 44 -6.392 5.698 13.623 1.00 6.40 C ATOM 644 SD MET A 44 -6.996 4.726 15.026 1.00 6.97 S ATOM 645 CE MET A 44 -6.142 5.522 16.396 1.00 7.62 C ATOM 0 HA MET A 44 -5.325 6.054 11.170 1.00 5.14 H new ATOM 0 HB2 MET A 44 -8.014 5.239 12.298 1.00 5.83 H new ATOM 0 HB3 MET A 44 -6.651 4.145 12.167 1.00 5.83 H new ATOM 0 HG2 MET A 44 -5.302 5.670 13.609 1.00 6.40 H new ATOM 0 HG3 MET A 44 -6.683 6.740 13.756 1.00 6.40 H new ATOM 0 HE1 MET A 44 -6.415 5.031 17.330 1.00 7.62 H new ATOM 0 HE2 MET A 44 -5.065 5.445 16.247 1.00 7.62 H new ATOM 0 HE3 MET A 44 -6.428 6.573 16.442 1.00 7.62 H new ATOM 655 N SER A 45 -6.957 6.009 8.703 1.00 3.91 N ATOM 656 CA SER A 45 -7.193 5.531 7.365 1.00 3.31 C ATOM 657 C SER A 45 -8.239 4.405 7.214 1.00 3.15 C ATOM 658 O SER A 45 -9.435 4.650 7.311 1.00 3.30 O ATOM 659 CB SER A 45 -5.879 5.260 6.632 1.00 3.27 C ATOM 660 OG SER A 45 -5.002 4.429 7.391 1.00 3.82 O ATOM 0 H SER A 45 -7.030 7.024 8.778 1.00 3.91 H new ATOM 0 HA SER A 45 -7.691 6.358 6.859 1.00 3.31 H new ATOM 0 HB2 SER A 45 -6.090 4.784 5.674 1.00 3.27 H new ATOM 0 HB3 SER A 45 -5.384 6.206 6.415 1.00 3.27 H new ATOM 0 HG SER A 45 -4.913 3.558 6.950 1.00 3.82 H new ATOM 666 N ILE A 46 -7.781 3.193 6.994 1.00 3.06 N ATOM 667 CA ILE A 46 -8.681 2.049 6.818 1.00 2.90 C ATOM 668 C ILE A 46 -8.429 1.027 7.914 1.00 3.39 C ATOM 669 O ILE A 46 -7.288 0.851 8.318 1.00 3.76 O ATOM 670 CB ILE A 46 -8.470 1.366 5.428 1.00 2.48 C ATOM 671 CG1 ILE A 46 -8.711 2.362 4.287 1.00 2.40 C ATOM 672 CG2 ILE A 46 -9.359 0.128 5.262 1.00 2.38 C ATOM 673 CD1 ILE A 46 -8.535 1.765 2.897 1.00 2.53 C ATOM 0 H ILE A 46 -6.789 2.962 6.931 1.00 3.06 H new ATOM 0 HA ILE A 46 -9.705 2.418 6.872 1.00 2.90 H new ATOM 0 HB ILE A 46 -7.433 1.034 5.384 1.00 2.48 H new ATOM 0 HG12 ILE A 46 -9.721 2.762 4.374 1.00 2.40 H new ATOM 0 HG13 ILE A 46 -8.025 3.202 4.400 1.00 2.40 H new ATOM 0 HG21 ILE A 46 -9.183 -0.318 4.283 1.00 2.38 H new ATOM 0 HG22 ILE A 46 -9.121 -0.598 6.040 1.00 2.38 H new ATOM 0 HG23 ILE A 46 -10.406 0.418 5.345 1.00 2.38 H new ATOM 0 HD11 ILE A 46 -8.722 2.532 2.145 1.00 2.53 H new ATOM 0 HD12 ILE A 46 -7.517 1.391 2.788 1.00 2.53 H new ATOM 0 HD13 ILE A 46 -9.239 0.944 2.762 1.00 2.53 H new ATOM 685 N GLN A 47 -9.483 0.371 8.388 1.00 3.62 N ATOM 686 CA GLN A 47 -9.356 -0.656 9.405 1.00 4.26 C ATOM 687 C GLN A 47 -9.721 -1.999 8.724 1.00 4.05 C ATOM 688 O GLN A 47 -10.699 -2.079 7.993 1.00 3.59 O ATOM 689 CB GLN A 47 -10.342 -0.385 10.560 1.00 4.89 C ATOM 690 CG GLN A 47 -9.843 -0.781 11.965 1.00 5.73 C ATOM 691 CD GLN A 47 -8.766 0.173 12.492 1.00 6.34 C ATOM 692 OE1 GLN A 47 -7.591 -0.015 12.282 1.00 6.66 O ATOM 693 NE2 GLN A 47 -9.191 1.208 13.183 1.00 6.79 N ATOM 0 H GLN A 47 -10.440 0.537 8.078 1.00 3.62 H new ATOM 0 HA GLN A 47 -8.347 -0.674 9.816 1.00 4.26 H new ATOM 0 HB2 GLN A 47 -10.585 0.678 10.566 1.00 4.89 H new ATOM 0 HB3 GLN A 47 -11.268 -0.922 10.358 1.00 4.89 H new ATOM 0 HG2 GLN A 47 -10.685 -0.792 12.657 1.00 5.73 H new ATOM 0 HG3 GLN A 47 -9.443 -1.794 11.933 1.00 5.73 H new ATOM 0 HE21 GLN A 47 -10.190 1.339 13.343 1.00 6.79 H new ATOM 0 HE22 GLN A 47 -8.522 1.880 13.559 1.00 6.79 H new ATOM 702 N CYS A 48 -8.915 -3.005 8.955 1.00 4.51 N ATOM 703 CA CYS A 48 -9.035 -4.320 8.334 1.00 4.51 C ATOM 704 C CYS A 48 -10.294 -5.066 8.757 1.00 4.78 C ATOM 705 O CYS A 48 -10.614 -5.140 9.940 1.00 5.43 O ATOM 706 CB CYS A 48 -7.804 -5.146 8.685 1.00 5.18 C ATOM 707 SG CYS A 48 -7.682 -6.705 7.799 1.00 5.33 S ATOM 0 H CYS A 48 -8.128 -2.939 9.600 1.00 4.51 H new ATOM 0 HA CYS A 48 -9.109 -4.169 7.257 1.00 4.51 H new ATOM 0 HB2 CYS A 48 -6.913 -4.554 8.479 1.00 5.18 H new ATOM 0 HB3 CYS A 48 -7.811 -5.350 9.756 1.00 5.18 H new ATOM 0 HG CYS A 48 -6.670 -6.663 6.985 1.00 5.33 H new ATOM 713 N LYS A 49 -10.951 -5.663 7.771 1.00 4.37 N ATOM 714 CA LYS A 49 -12.204 -6.408 7.923 1.00 4.60 C ATOM 715 C LYS A 49 -11.978 -7.658 8.810 1.00 5.45 C ATOM 716 O LYS A 49 -12.899 -8.139 9.455 1.00 5.91 O ATOM 717 CB LYS A 49 -12.657 -6.869 6.489 1.00 4.03 C ATOM 718 CG LYS A 49 -14.155 -7.158 6.231 1.00 4.13 C ATOM 719 CD LYS A 49 -14.783 -8.238 7.121 1.00 4.80 C ATOM 720 CE LYS A 49 -14.223 -9.635 6.882 1.00 5.08 C ATOM 721 NZ LYS A 49 -14.840 -10.616 7.819 1.00 5.64 N ATOM 0 H LYS A 49 -10.618 -5.644 6.807 1.00 4.37 H new ATOM 0 HA LYS A 49 -12.961 -5.780 8.393 1.00 4.60 H new ATOM 0 HB2 LYS A 49 -12.344 -6.100 5.782 1.00 4.03 H new ATOM 0 HB3 LYS A 49 -12.101 -7.773 6.243 1.00 4.03 H new ATOM 0 HG2 LYS A 49 -14.714 -6.232 6.365 1.00 4.13 H new ATOM 0 HG3 LYS A 49 -14.275 -7.455 5.189 1.00 4.13 H new ATOM 0 HD2 LYS A 49 -14.629 -7.969 8.166 1.00 4.80 H new ATOM 0 HD3 LYS A 49 -15.860 -8.254 6.951 1.00 4.80 H new ATOM 0 HE2 LYS A 49 -14.414 -9.938 5.852 1.00 5.08 H new ATOM 0 HE3 LYS A 49 -13.141 -9.627 7.016 1.00 5.08 H new ATOM 0 HZ1 LYS A 49 -14.446 -11.562 7.641 1.00 5.64 H new ATOM 0 HZ2 LYS A 49 -14.636 -10.335 8.799 1.00 5.64 H new ATOM 0 HZ3 LYS A 49 -15.869 -10.637 7.672 1.00 5.64 H new ATOM 735 N VAL A 50 -10.741 -8.172 8.828 1.00 5.76 N ATOM 736 CA VAL A 50 -10.444 -9.418 9.554 1.00 6.62 C ATOM 737 C VAL A 50 -10.599 -9.247 11.053 1.00 7.31 C ATOM 738 O VAL A 50 -11.010 -10.172 11.755 1.00 7.94 O ATOM 739 CB VAL A 50 -9.008 -9.976 9.246 1.00 6.99 C ATOM 740 CG1 VAL A 50 -8.754 -10.035 7.744 1.00 6.73 C ATOM 741 CG2 VAL A 50 -7.890 -9.202 9.973 1.00 7.56 C ATOM 0 H VAL A 50 -9.939 -7.753 8.356 1.00 5.76 H new ATOM 0 HA VAL A 50 -11.176 -10.142 9.195 1.00 6.62 H new ATOM 0 HB VAL A 50 -8.980 -10.992 9.640 1.00 6.99 H new ATOM 0 HG11 VAL A 50 -7.753 -10.425 7.559 1.00 6.73 H new ATOM 0 HG12 VAL A 50 -9.490 -10.689 7.276 1.00 6.73 H new ATOM 0 HG13 VAL A 50 -8.837 -9.034 7.321 1.00 6.73 H new ATOM 0 HG21 VAL A 50 -6.923 -9.636 9.719 1.00 7.56 H new ATOM 0 HG22 VAL A 50 -7.911 -8.157 9.664 1.00 7.56 H new ATOM 0 HG23 VAL A 50 -8.045 -9.265 11.050 1.00 7.56 H new ATOM 751 N CYS A 51 -10.291 -8.062 11.528 1.00 7.22 N ATOM 752 CA CYS A 51 -10.284 -7.782 12.933 1.00 7.91 C ATOM 753 C CYS A 51 -10.464 -6.304 13.186 1.00 7.66 C ATOM 754 O CYS A 51 -11.575 -5.849 13.392 1.00 7.62 O ATOM 755 CB CYS A 51 -8.989 -8.317 13.604 1.00 8.65 C ATOM 756 SG CYS A 51 -8.840 -10.117 13.646 1.00 9.28 S ATOM 0 H CYS A 51 -10.038 -7.266 10.942 1.00 7.22 H new ATOM 0 HA CYS A 51 -11.127 -8.303 13.386 1.00 7.91 H new ATOM 0 HB2 CYS A 51 -8.128 -7.908 13.075 1.00 8.65 H new ATOM 0 HB3 CYS A 51 -8.944 -7.940 14.626 1.00 8.65 H new ATOM 0 HG CYS A 51 -9.791 -10.648 12.937 1.00 9.28 H new ATOM 762 N MET A 52 -9.365 -5.547 13.109 1.00 7.53 N ATOM 763 CA MET A 52 -9.396 -4.097 13.366 1.00 7.36 C ATOM 764 C MET A 52 -7.979 -3.544 13.196 1.00 7.19 C ATOM 765 O MET A 52 -7.474 -2.812 14.023 1.00 7.51 O ATOM 766 CB MET A 52 -9.907 -3.840 14.803 1.00 8.14 C ATOM 767 CG MET A 52 -10.156 -2.373 15.158 1.00 8.25 C ATOM 768 SD MET A 52 -10.829 -2.160 16.829 1.00 9.18 S ATOM 769 CE MET A 52 -9.514 -2.870 17.826 1.00 9.44 C ATOM 0 H MET A 52 -8.442 -5.910 12.871 1.00 7.53 H new ATOM 0 HA MET A 52 -10.067 -3.600 12.666 1.00 7.36 H new ATOM 0 HB2 MET A 52 -10.835 -4.393 14.945 1.00 8.14 H new ATOM 0 HB3 MET A 52 -9.182 -4.249 15.507 1.00 8.14 H new ATOM 0 HG2 MET A 52 -9.221 -1.820 15.075 1.00 8.25 H new ATOM 0 HG3 MET A 52 -10.848 -1.941 14.435 1.00 8.25 H new ATOM 0 HE1 MET A 52 -9.609 -2.522 18.855 1.00 9.44 H new ATOM 0 HE2 MET A 52 -9.586 -3.957 17.803 1.00 9.44 H new ATOM 0 HE3 MET A 52 -8.548 -2.562 17.426 1.00 9.44 H new ATOM 779 N GLN A 53 -7.340 -3.919 12.116 1.00 6.77 N ATOM 780 CA GLN A 53 -5.949 -3.484 11.854 1.00 6.78 C ATOM 781 C GLN A 53 -6.012 -2.376 10.857 1.00 5.99 C ATOM 782 O GLN A 53 -7.064 -2.049 10.453 1.00 5.51 O ATOM 783 CB GLN A 53 -5.148 -4.654 11.320 1.00 7.00 C ATOM 784 CG GLN A 53 -5.290 -5.865 12.205 1.00 7.73 C ATOM 785 CD GLN A 53 -4.799 -5.615 13.622 1.00 8.54 C ATOM 786 OE1 GLN A 53 -3.631 -5.833 13.927 1.00 9.11 O ATOM 787 NE2 GLN A 53 -5.678 -5.155 14.481 1.00 8.65 N ATOM 0 H GLN A 53 -7.739 -4.520 11.395 1.00 6.77 H new ATOM 0 HA GLN A 53 -5.461 -3.135 12.764 1.00 6.78 H new ATOM 0 HB2 GLN A 53 -5.483 -4.897 10.312 1.00 7.00 H new ATOM 0 HB3 GLN A 53 -4.097 -4.375 11.248 1.00 7.00 H new ATOM 0 HG2 GLN A 53 -6.337 -6.167 12.235 1.00 7.73 H new ATOM 0 HG3 GLN A 53 -4.731 -6.694 11.772 1.00 7.73 H new ATOM 0 HE21 GLN A 53 -6.640 -4.987 14.186 1.00 8.65 H new ATOM 0 HE22 GLN A 53 -5.399 -4.965 15.444 1.00 8.65 H new ATOM 796 N THR A 54 -4.933 -1.828 10.421 1.00 5.92 N ATOM 797 CA THR A 54 -5.070 -0.694 9.541 1.00 5.23 C ATOM 798 C THR A 54 -4.326 -0.853 8.223 1.00 5.04 C ATOM 799 O THR A 54 -3.348 -1.608 8.110 1.00 5.63 O ATOM 800 CB THR A 54 -4.695 0.644 10.254 1.00 5.45 C ATOM 801 OG1 THR A 54 -4.914 1.780 9.403 1.00 4.93 O ATOM 802 CG2 THR A 54 -3.253 0.630 10.651 1.00 5.93 C ATOM 0 H THR A 54 -3.980 -2.120 10.639 1.00 5.92 H new ATOM 0 HA THR A 54 -6.128 -0.650 9.283 1.00 5.23 H new ATOM 0 HB THR A 54 -5.335 0.728 11.132 1.00 5.45 H new ATOM 0 HG1 THR A 54 -5.761 1.670 8.922 1.00 4.93 H new ATOM 0 HG21 THR A 54 -3.003 1.568 11.147 1.00 5.93 H new ATOM 0 HG22 THR A 54 -3.071 -0.201 11.333 1.00 5.93 H new ATOM 0 HG23 THR A 54 -2.632 0.513 9.763 1.00 5.93 H new ATOM 810 N PHE A 55 -4.834 -0.151 7.239 1.00 4.34 N ATOM 811 CA PHE A 55 -4.306 -0.083 5.913 1.00 4.27 C ATOM 812 C PHE A 55 -4.371 1.345 5.472 1.00 3.93 C ATOM 813 O PHE A 55 -5.281 2.070 5.877 1.00 3.54 O ATOM 814 CB PHE A 55 -5.125 -0.922 4.936 1.00 3.91 C ATOM 815 CG PHE A 55 -5.027 -2.391 5.177 1.00 4.29 C ATOM 816 CD1 PHE A 55 -3.915 -3.109 4.779 1.00 4.83 C ATOM 817 CD2 PHE A 55 -6.053 -3.051 5.833 1.00 4.24 C ATOM 818 CE1 PHE A 55 -3.851 -4.464 5.019 1.00 5.27 C ATOM 819 CE2 PHE A 55 -5.995 -4.399 6.063 1.00 4.63 C ATOM 820 CZ PHE A 55 -4.805 -5.118 5.579 1.00 5.13 C ATOM 0 H PHE A 55 -5.673 0.417 7.357 1.00 4.34 H new ATOM 0 HA PHE A 55 -3.286 -0.467 5.920 1.00 4.27 H new ATOM 0 HB2 PHE A 55 -6.171 -0.621 5.001 1.00 3.91 H new ATOM 0 HB3 PHE A 55 -4.794 -0.707 3.920 1.00 3.91 H new ATOM 0 HD1 PHE A 55 -3.098 -2.609 4.281 1.00 4.83 H new ATOM 0 HD2 PHE A 55 -6.914 -2.492 6.169 1.00 4.24 H new ATOM 0 HE1 PHE A 55 -2.961 -5.000 4.724 1.00 5.27 H new ATOM 0 HE2 PHE A 55 -6.791 -4.915 6.579 1.00 4.63 H new ATOM 0 HZ PHE A 55 -4.734 -6.190 5.694 1.00 5.13 H new ATOM 830 N ILE A 56 -3.435 1.754 4.661 1.00 4.24 N ATOM 831 CA ILE A 56 -3.408 3.101 4.183 1.00 4.10 C ATOM 832 C ILE A 56 -4.519 3.294 3.134 1.00 3.68 C ATOM 833 O ILE A 56 -4.689 2.473 2.238 1.00 3.75 O ATOM 834 CB ILE A 56 -1.997 3.474 3.614 1.00 4.78 C ATOM 835 CG1 ILE A 56 -1.917 4.945 3.195 1.00 4.73 C ATOM 836 CG2 ILE A 56 -1.569 2.549 2.478 1.00 5.23 C ATOM 837 CD1 ILE A 56 -2.112 5.916 4.344 1.00 4.53 C ATOM 0 H ILE A 56 -2.676 1.165 4.317 1.00 4.24 H new ATOM 0 HA ILE A 56 -3.596 3.779 5.015 1.00 4.10 H new ATOM 0 HB ILE A 56 -1.289 3.329 4.430 1.00 4.78 H new ATOM 0 HG12 ILE A 56 -0.947 5.131 2.734 1.00 4.73 H new ATOM 0 HG13 ILE A 56 -2.673 5.139 2.434 1.00 4.73 H new ATOM 0 HG21 ILE A 56 -0.585 2.848 2.117 1.00 5.23 H new ATOM 0 HG22 ILE A 56 -1.526 1.522 2.841 1.00 5.23 H new ATOM 0 HG23 ILE A 56 -2.290 2.616 1.663 1.00 5.23 H new ATOM 0 HD11 ILE A 56 -2.042 6.938 3.972 1.00 4.53 H new ATOM 0 HD12 ILE A 56 -3.094 5.758 4.791 1.00 4.53 H new ATOM 0 HD13 ILE A 56 -1.340 5.750 5.096 1.00 4.53 H new ATOM 849 N CYS A 57 -5.284 4.361 3.274 1.00 3.44 N ATOM 850 CA CYS A 57 -6.409 4.622 2.388 1.00 3.38 C ATOM 851 C CYS A 57 -5.956 5.102 1.016 1.00 3.93 C ATOM 852 O CYS A 57 -6.729 5.077 0.064 1.00 4.21 O ATOM 853 CB CYS A 57 -7.364 5.629 3.035 1.00 3.28 C ATOM 854 SG CYS A 57 -6.591 7.200 3.480 1.00 4.03 S ATOM 0 H CYS A 57 -5.147 5.067 3.998 1.00 3.44 H new ATOM 0 HA CYS A 57 -6.938 3.682 2.234 1.00 3.38 H new ATOM 0 HB2 CYS A 57 -8.188 5.824 2.349 1.00 3.28 H new ATOM 0 HB3 CYS A 57 -7.794 5.181 3.931 1.00 3.28 H new ATOM 0 HG CYS A 57 -5.329 7.008 3.727 1.00 4.03 H new ATOM 860 N THR A 58 -4.702 5.581 0.962 1.00 4.31 N ATOM 861 CA THR A 58 -3.975 6.074 -0.243 1.00 5.03 C ATOM 862 C THR A 58 -4.709 7.192 -1.050 1.00 5.13 C ATOM 863 O THR A 58 -4.152 7.733 -2.004 1.00 5.79 O ATOM 864 CB THR A 58 -3.429 4.916 -1.185 1.00 5.61 C ATOM 865 OG1 THR A 58 -2.545 5.455 -2.181 1.00 6.01 O ATOM 866 CG2 THR A 58 -4.539 4.181 -1.900 1.00 5.89 C ATOM 0 H THR A 58 -4.126 5.642 1.802 1.00 4.31 H new ATOM 0 HA THR A 58 -3.101 6.563 0.186 1.00 5.03 H new ATOM 0 HB THR A 58 -2.904 4.216 -0.535 1.00 5.61 H new ATOM 0 HG1 THR A 58 -2.845 6.354 -2.432 1.00 6.01 H new ATOM 0 HG21 THR A 58 -4.112 3.401 -2.530 1.00 5.89 H new ATOM 0 HG22 THR A 58 -5.208 3.730 -1.167 1.00 5.89 H new ATOM 0 HG23 THR A 58 -5.099 4.881 -2.520 1.00 5.89 H new ATOM 874 N THR A 59 -5.921 7.526 -0.667 1.00 4.66 N ATOM 875 CA THR A 59 -6.680 8.568 -1.306 1.00 4.98 C ATOM 876 C THR A 59 -7.722 9.115 -0.320 1.00 4.60 C ATOM 877 O THR A 59 -7.466 10.090 0.373 1.00 4.34 O ATOM 878 CB THR A 59 -7.380 8.078 -2.629 1.00 5.47 C ATOM 879 OG1 THR A 59 -6.409 7.581 -3.553 1.00 6.19 O ATOM 880 CG2 THR A 59 -8.178 9.199 -3.298 1.00 5.90 C ATOM 0 H THR A 59 -6.409 7.074 0.106 1.00 4.66 H new ATOM 0 HA THR A 59 -5.987 9.359 -1.593 1.00 4.98 H new ATOM 0 HB THR A 59 -8.069 7.281 -2.350 1.00 5.47 H new ATOM 0 HG1 THR A 59 -5.510 7.711 -3.184 1.00 6.19 H new ATOM 0 HG21 THR A 59 -8.645 8.820 -4.207 1.00 5.90 H new ATOM 0 HG22 THR A 59 -8.949 9.555 -2.615 1.00 5.90 H new ATOM 0 HG23 THR A 59 -7.509 10.022 -3.550 1.00 5.90 H new ATOM 888 N SER A 60 -8.874 8.445 -0.225 1.00 4.93 N ATOM 889 CA SER A 60 -9.933 8.907 0.650 1.00 5.08 C ATOM 890 C SER A 60 -10.945 7.803 0.968 1.00 4.91 C ATOM 891 O SER A 60 -12.003 8.078 1.525 1.00 5.44 O ATOM 892 CB SER A 60 -10.638 10.068 -0.010 1.00 5.82 C ATOM 893 OG SER A 60 -10.990 9.738 -1.352 1.00 6.47 O ATOM 0 H SER A 60 -9.087 7.591 -0.741 1.00 4.93 H new ATOM 0 HA SER A 60 -9.483 9.214 1.594 1.00 5.08 H new ATOM 0 HB2 SER A 60 -11.534 10.326 0.555 1.00 5.82 H new ATOM 0 HB3 SER A 60 -9.992 10.946 -0.002 1.00 5.82 H new ATOM 0 HG SER A 60 -11.448 10.499 -1.767 1.00 6.47 H new ATOM 899 N GLU A 61 -10.606 6.564 0.593 1.00 4.39 N ATOM 900 CA GLU A 61 -11.473 5.358 0.769 1.00 4.24 C ATOM 901 C GLU A 61 -12.712 5.433 -0.153 1.00 4.81 C ATOM 902 O GLU A 61 -12.964 4.540 -0.887 1.00 4.86 O ATOM 903 CB GLU A 61 -11.925 5.176 2.237 1.00 4.06 C ATOM 904 CG GLU A 61 -12.730 3.910 2.485 1.00 4.21 C ATOM 905 CD GLU A 61 -13.409 3.905 3.832 1.00 4.27 C ATOM 906 OE1 GLU A 61 -12.713 3.614 4.854 1.00 4.34 O ATOM 907 OE2 GLU A 61 -14.606 4.162 3.905 1.00 4.60 O ATOM 0 H GLU A 61 -9.712 6.351 0.151 1.00 4.39 H new ATOM 0 HA GLU A 61 -10.870 4.493 0.493 1.00 4.24 H new ATOM 0 HB2 GLU A 61 -11.044 5.165 2.879 1.00 4.06 H new ATOM 0 HB3 GLU A 61 -12.523 6.038 2.531 1.00 4.06 H new ATOM 0 HG2 GLU A 61 -13.482 3.804 1.703 1.00 4.21 H new ATOM 0 HG3 GLU A 61 -12.071 3.045 2.412 1.00 4.21 H new ATOM 914 N VAL A 62 -13.458 6.529 -0.118 1.00 5.34 N ATOM 915 CA VAL A 62 -14.669 6.677 -0.927 1.00 6.05 C ATOM 916 C VAL A 62 -14.416 6.463 -2.407 1.00 6.40 C ATOM 917 O VAL A 62 -15.211 5.840 -3.093 1.00 6.81 O ATOM 918 CB VAL A 62 -15.347 8.035 -0.696 1.00 6.66 C ATOM 919 CG1 VAL A 62 -15.779 8.150 0.733 1.00 7.23 C ATOM 920 CG2 VAL A 62 -14.436 9.205 -1.052 1.00 7.09 C ATOM 0 H VAL A 62 -13.246 7.338 0.466 1.00 5.34 H new ATOM 0 HA VAL A 62 -15.346 5.890 -0.593 1.00 6.05 H new ATOM 0 HB VAL A 62 -16.214 8.082 -1.355 1.00 6.66 H new ATOM 0 HG11 VAL A 62 -16.259 9.116 0.891 1.00 7.23 H new ATOM 0 HG12 VAL A 62 -16.484 7.352 0.965 1.00 7.23 H new ATOM 0 HG13 VAL A 62 -14.909 8.067 1.384 1.00 7.23 H new ATOM 0 HG21 VAL A 62 -14.961 10.143 -0.871 1.00 7.09 H new ATOM 0 HG22 VAL A 62 -13.538 9.167 -0.436 1.00 7.09 H new ATOM 0 HG23 VAL A 62 -14.157 9.142 -2.104 1.00 7.09 H new ATOM 930 N LYS A 63 -13.295 6.957 -2.860 1.00 6.35 N ATOM 931 CA LYS A 63 -12.876 6.828 -4.235 1.00 6.86 C ATOM 932 C LYS A 63 -12.734 5.330 -4.593 1.00 6.61 C ATOM 933 O LYS A 63 -13.165 4.875 -5.668 1.00 7.11 O ATOM 934 CB LYS A 63 -11.546 7.605 -4.418 1.00 7.01 C ATOM 935 CG LYS A 63 -11.096 7.891 -5.863 1.00 7.83 C ATOM 936 CD LYS A 63 -10.646 6.653 -6.629 1.00 8.08 C ATOM 937 CE LYS A 63 -10.270 7.013 -8.067 1.00 8.93 C ATOM 938 NZ LYS A 63 -9.161 8.009 -8.140 1.00 9.36 N ATOM 0 H LYS A 63 -12.634 7.470 -2.276 1.00 6.35 H new ATOM 0 HA LYS A 63 -13.616 7.253 -4.913 1.00 6.86 H new ATOM 0 HB2 LYS A 63 -11.636 8.558 -3.896 1.00 7.01 H new ATOM 0 HB3 LYS A 63 -10.755 7.043 -3.922 1.00 7.01 H new ATOM 0 HG2 LYS A 63 -11.919 8.360 -6.403 1.00 7.83 H new ATOM 0 HG3 LYS A 63 -10.277 8.610 -5.842 1.00 7.83 H new ATOM 0 HD2 LYS A 63 -9.791 6.200 -6.127 1.00 8.08 H new ATOM 0 HD3 LYS A 63 -11.444 5.911 -6.632 1.00 8.08 H new ATOM 0 HE2 LYS A 63 -9.976 6.108 -8.599 1.00 8.93 H new ATOM 0 HE3 LYS A 63 -11.146 7.412 -8.578 1.00 8.93 H new ATOM 0 HZ1 LYS A 63 -8.821 8.078 -9.120 1.00 9.36 H new ATOM 0 HZ2 LYS A 63 -9.508 8.938 -7.827 1.00 9.36 H new ATOM 0 HZ3 LYS A 63 -8.381 7.705 -7.523 1.00 9.36 H new ATOM 952 N CYS A 64 -12.159 4.564 -3.683 1.00 5.90 N ATOM 953 CA CYS A 64 -12.011 3.164 -3.923 1.00 5.63 C ATOM 954 C CYS A 64 -13.344 2.457 -3.676 1.00 5.60 C ATOM 955 O CYS A 64 -13.664 1.490 -4.358 1.00 5.71 O ATOM 956 CB CYS A 64 -10.843 2.540 -3.105 1.00 4.97 C ATOM 957 SG CYS A 64 -10.981 2.634 -1.314 1.00 4.95 S ATOM 0 H CYS A 64 -11.796 4.893 -2.788 1.00 5.90 H new ATOM 0 HA CYS A 64 -11.736 3.021 -4.968 1.00 5.63 H new ATOM 0 HB2 CYS A 64 -10.752 1.491 -3.386 1.00 4.97 H new ATOM 0 HB3 CYS A 64 -9.917 3.032 -3.403 1.00 4.97 H new ATOM 0 HG CYS A 64 -12.036 3.323 -0.996 1.00 4.95 H new ATOM 963 N ARG A 65 -14.147 2.991 -2.722 1.00 5.62 N ATOM 964 CA ARG A 65 -15.445 2.408 -2.400 1.00 5.84 C ATOM 965 C ARG A 65 -16.359 2.385 -3.589 1.00 6.60 C ATOM 966 O ARG A 65 -16.899 1.329 -3.921 1.00 6.69 O ATOM 967 CB ARG A 65 -16.164 3.054 -1.201 1.00 5.99 C ATOM 968 CG ARG A 65 -15.390 3.040 0.085 1.00 5.98 C ATOM 969 CD ARG A 65 -16.265 3.411 1.266 1.00 6.32 C ATOM 970 NE ARG A 65 -17.076 4.611 1.039 1.00 6.70 N ATOM 971 CZ ARG A 65 -17.437 5.482 1.995 1.00 7.13 C ATOM 972 NH1 ARG A 65 -16.820 5.494 3.175 1.00 7.25 N ATOM 973 NH2 ARG A 65 -18.369 6.394 1.732 1.00 7.69 N ATOM 0 H ARG A 65 -13.909 3.818 -2.174 1.00 5.62 H new ATOM 0 HA ARG A 65 -15.208 1.387 -2.102 1.00 5.84 H new ATOM 0 HB2 ARG A 65 -16.402 4.087 -1.453 1.00 5.99 H new ATOM 0 HB3 ARG A 65 -17.111 2.538 -1.043 1.00 5.99 H new ATOM 0 HG2 ARG A 65 -14.964 2.049 0.244 1.00 5.98 H new ATOM 0 HG3 ARG A 65 -14.556 3.738 0.016 1.00 5.98 H new ATOM 0 HD2 ARG A 65 -16.925 2.574 1.496 1.00 6.32 H new ATOM 0 HD3 ARG A 65 -15.634 3.569 2.140 1.00 6.32 H new ATOM 0 HE ARG A 65 -17.389 4.798 0.086 1.00 6.70 H new ATOM 0 HH11 ARG A 65 -16.063 4.836 3.361 1.00 7.25 H new ATOM 0 HH12 ARG A 65 -17.104 6.161 3.892 1.00 7.25 H new ATOM 0 HH21 ARG A 65 -18.804 6.428 0.810 1.00 7.69 H new ATOM 0 HH22 ARG A 65 -18.649 7.059 2.453 1.00 7.69 H new ATOM 987 N GLU A 66 -16.495 3.528 -4.259 1.00 7.20 N ATOM 988 CA GLU A 66 -17.388 3.633 -5.404 1.00 8.03 C ATOM 989 C GLU A 66 -16.906 2.787 -6.584 1.00 8.03 C ATOM 990 O GLU A 66 -17.711 2.207 -7.321 1.00 8.42 O ATOM 991 CB GLU A 66 -17.634 5.104 -5.795 1.00 8.67 C ATOM 992 CG GLU A 66 -16.390 5.903 -6.150 1.00 8.45 C ATOM 993 CD GLU A 66 -16.717 7.350 -6.465 1.00 9.17 C ATOM 994 OE1 GLU A 66 -17.063 7.655 -7.617 1.00 9.24 O ATOM 995 OE2 GLU A 66 -16.646 8.204 -5.565 1.00 9.78 O ATOM 0 H GLU A 66 -15.999 4.389 -4.028 1.00 7.20 H new ATOM 0 HA GLU A 66 -18.352 3.221 -5.105 1.00 8.03 H new ATOM 0 HB2 GLU A 66 -18.315 5.127 -6.646 1.00 8.67 H new ATOM 0 HB3 GLU A 66 -18.141 5.602 -4.968 1.00 8.67 H new ATOM 0 HG2 GLU A 66 -15.684 5.863 -5.321 1.00 8.45 H new ATOM 0 HG3 GLU A 66 -15.899 5.447 -7.009 1.00 8.45 H new ATOM 1002 N HIS A 67 -15.591 2.669 -6.746 1.00 7.64 N ATOM 1003 CA HIS A 67 -15.067 1.838 -7.826 1.00 7.74 C ATOM 1004 C HIS A 67 -15.242 0.348 -7.460 1.00 7.19 C ATOM 1005 O HIS A 67 -15.420 -0.500 -8.329 1.00 7.42 O ATOM 1006 CB HIS A 67 -13.580 2.174 -8.138 1.00 7.65 C ATOM 1007 CG HIS A 67 -12.990 1.465 -9.362 1.00 7.96 C ATOM 1008 ND1 HIS A 67 -12.377 2.135 -10.401 1.00 8.79 N ATOM 1009 CD2 HIS A 67 -12.880 0.152 -9.667 1.00 7.62 C ATOM 1010 CE1 HIS A 67 -11.930 1.260 -11.287 1.00 8.97 C ATOM 1011 NE2 HIS A 67 -12.226 0.047 -10.855 1.00 8.28 N ATOM 0 H HIS A 67 -14.887 3.123 -6.163 1.00 7.64 H new ATOM 0 HA HIS A 67 -15.632 2.048 -8.734 1.00 7.74 H new ATOM 0 HB2 HIS A 67 -13.491 3.250 -8.285 1.00 7.65 H new ATOM 0 HB3 HIS A 67 -12.977 1.920 -7.266 1.00 7.65 H new ATOM 0 HD2 HIS A 67 -13.248 -0.670 -9.071 1.00 7.62 H new ATOM 0 HE1 HIS A 67 -11.412 1.496 -12.205 1.00 8.97 H new ATOM 0 HE2 HIS A 67 -12.001 -0.825 -11.334 1.00 8.28 H new ATOM 1020 N ALA A 68 -15.203 0.050 -6.187 1.00 6.53 N ATOM 1021 CA ALA A 68 -15.362 -1.313 -5.716 1.00 6.01 C ATOM 1022 C ALA A 68 -16.770 -1.790 -5.880 1.00 6.43 C ATOM 1023 O ALA A 68 -16.986 -2.862 -6.383 1.00 6.43 O ATOM 1024 CB ALA A 68 -14.948 -1.440 -4.294 1.00 5.28 C ATOM 0 H ALA A 68 -15.061 0.737 -5.446 1.00 6.53 H new ATOM 0 HA ALA A 68 -14.714 -1.940 -6.328 1.00 6.01 H new ATOM 0 HB1 ALA A 68 -15.078 -2.472 -3.968 1.00 5.28 H new ATOM 0 HB2 ALA A 68 -13.900 -1.157 -4.193 1.00 5.28 H new ATOM 0 HB3 ALA A 68 -15.562 -0.784 -3.676 1.00 5.28 H new ATOM 1030 N GLU A 69 -17.733 -0.985 -5.481 1.00 6.88 N ATOM 1031 CA GLU A 69 -19.129 -1.389 -5.607 1.00 7.44 C ATOM 1032 C GLU A 69 -19.584 -1.381 -7.069 1.00 8.10 C ATOM 1033 O GLU A 69 -20.656 -1.895 -7.414 1.00 8.50 O ATOM 1034 CB GLU A 69 -20.025 -0.559 -4.700 1.00 7.93 C ATOM 1035 CG GLU A 69 -19.918 0.938 -4.893 1.00 7.64 C ATOM 1036 CD GLU A 69 -20.793 1.692 -3.933 1.00 7.66 C ATOM 1037 OE1 GLU A 69 -20.381 1.874 -2.755 1.00 7.78 O ATOM 1038 OE2 GLU A 69 -21.911 2.095 -4.330 1.00 7.77 O ATOM 0 H GLU A 69 -17.585 -0.062 -5.073 1.00 6.88 H new ATOM 0 HA GLU A 69 -19.217 -2.421 -5.268 1.00 7.44 H new ATOM 0 HB2 GLU A 69 -21.060 -0.858 -4.864 1.00 7.93 H new ATOM 0 HB3 GLU A 69 -19.785 -0.795 -3.663 1.00 7.93 H new ATOM 0 HG2 GLU A 69 -18.882 1.248 -4.759 1.00 7.64 H new ATOM 0 HG3 GLU A 69 -20.197 1.193 -5.915 1.00 7.64 H new ATOM 1045 N ALA A 70 -18.751 -0.798 -7.909 1.00 8.29 N ATOM 1046 CA ALA A 70 -18.941 -0.814 -9.341 1.00 8.98 C ATOM 1047 C ALA A 70 -18.559 -2.186 -9.899 1.00 8.74 C ATOM 1048 O ALA A 70 -19.129 -2.656 -10.883 1.00 9.31 O ATOM 1049 CB ALA A 70 -18.059 0.242 -9.980 1.00 9.41 C ATOM 0 H ALA A 70 -17.915 -0.295 -7.610 1.00 8.29 H new ATOM 0 HA ALA A 70 -19.988 -0.608 -9.564 1.00 8.98 H new ATOM 0 HB1 ALA A 70 -18.202 0.230 -11.061 1.00 9.41 H new ATOM 0 HB2 ALA A 70 -18.326 1.224 -9.589 1.00 9.41 H new ATOM 0 HB3 ALA A 70 -17.015 0.032 -9.750 1.00 9.41 H new ATOM 1055 N LYS A 71 -17.589 -2.817 -9.259 1.00 7.94 N ATOM 1056 CA LYS A 71 -17.076 -4.094 -9.701 1.00 7.72 C ATOM 1057 C LYS A 71 -17.243 -5.154 -8.627 1.00 7.00 C ATOM 1058 O LYS A 71 -18.241 -5.848 -8.608 1.00 7.10 O ATOM 1059 CB LYS A 71 -15.593 -3.980 -10.123 1.00 7.70 C ATOM 1060 CG LYS A 71 -15.328 -3.052 -11.314 1.00 8.55 C ATOM 1061 CD LYS A 71 -15.985 -3.548 -12.608 1.00 9.28 C ATOM 1062 CE LYS A 71 -15.459 -4.925 -13.029 1.00 10.04 C ATOM 1063 NZ LYS A 71 -16.104 -5.410 -14.276 1.00 10.32 N ATOM 0 H LYS A 71 -17.138 -2.455 -8.419 1.00 7.94 H new ATOM 0 HA LYS A 71 -17.657 -4.399 -10.571 1.00 7.72 H new ATOM 0 HB2 LYS A 71 -15.014 -3.626 -9.270 1.00 7.70 H new ATOM 0 HB3 LYS A 71 -15.223 -4.976 -10.368 1.00 7.70 H new ATOM 0 HG2 LYS A 71 -15.700 -2.054 -11.082 1.00 8.55 H new ATOM 0 HG3 LYS A 71 -14.253 -2.963 -11.468 1.00 8.55 H new ATOM 0 HD2 LYS A 71 -17.065 -3.600 -12.469 1.00 9.28 H new ATOM 0 HD3 LYS A 71 -15.800 -2.830 -13.407 1.00 9.28 H new ATOM 0 HE2 LYS A 71 -14.380 -4.872 -13.176 1.00 10.04 H new ATOM 0 HE3 LYS A 71 -15.636 -5.641 -12.227 1.00 10.04 H new ATOM 0 HZ1 LYS A 71 -15.720 -6.344 -14.525 1.00 10.32 H new ATOM 0 HZ2 LYS A 71 -17.131 -5.486 -14.129 1.00 10.32 H new ATOM 0 HZ3 LYS A 71 -15.914 -4.740 -15.048 1.00 10.32 H new ATOM 1077 N HIS A 72 -16.255 -5.237 -7.716 1.00 6.33 N ATOM 1078 CA HIS A 72 -16.232 -6.223 -6.612 1.00 5.62 C ATOM 1079 C HIS A 72 -16.606 -7.658 -7.101 1.00 5.65 C ATOM 1080 O HIS A 72 -17.522 -8.282 -6.559 1.00 5.60 O ATOM 1081 CB HIS A 72 -17.147 -5.742 -5.468 1.00 5.47 C ATOM 1082 CG HIS A 72 -17.228 -6.616 -4.229 1.00 6.14 C ATOM 1083 ND1 HIS A 72 -18.428 -7.108 -3.753 1.00 6.44 N ATOM 1084 CD2 HIS A 72 -16.283 -7.037 -3.358 1.00 6.81 C ATOM 1085 CE1 HIS A 72 -18.220 -7.785 -2.655 1.00 7.21 C ATOM 1086 NE2 HIS A 72 -16.930 -7.767 -2.386 1.00 7.47 N ATOM 0 H HIS A 72 -15.444 -4.619 -7.723 1.00 6.33 H new ATOM 0 HA HIS A 72 -15.213 -6.294 -6.231 1.00 5.62 H new ATOM 0 HB2 HIS A 72 -16.811 -4.751 -5.161 1.00 5.47 H new ATOM 0 HB3 HIS A 72 -18.155 -5.628 -5.867 1.00 5.47 H new ATOM 0 HD2 HIS A 72 -15.223 -6.839 -3.414 1.00 6.81 H new ATOM 0 HE1 HIS A 72 -18.979 -8.278 -2.066 1.00 7.21 H new ATOM 0 HE2 HIS A 72 -16.484 -8.220 -1.588 1.00 7.47 H new ATOM 1095 N PRO A 73 -15.884 -8.211 -8.125 1.00 5.90 N ATOM 1096 CA PRO A 73 -16.178 -9.551 -8.645 1.00 6.06 C ATOM 1097 C PRO A 73 -15.908 -10.596 -7.587 1.00 5.49 C ATOM 1098 O PRO A 73 -16.700 -11.509 -7.354 1.00 5.49 O ATOM 1099 CB PRO A 73 -15.187 -9.705 -9.819 1.00 6.60 C ATOM 1100 CG PRO A 73 -14.800 -8.310 -10.160 1.00 6.81 C ATOM 1101 CD PRO A 73 -14.765 -7.593 -8.850 1.00 6.21 C ATOM 0 HA PRO A 73 -17.219 -9.676 -8.945 1.00 6.06 H new ATOM 0 HB2 PRO A 73 -14.320 -10.299 -9.532 1.00 6.60 H new ATOM 0 HB3 PRO A 73 -15.651 -10.208 -10.668 1.00 6.60 H new ATOM 0 HG2 PRO A 73 -13.829 -8.278 -10.654 1.00 6.81 H new ATOM 0 HG3 PRO A 73 -15.519 -7.855 -10.841 1.00 6.81 H new ATOM 0 HD2 PRO A 73 -13.816 -7.737 -8.333 1.00 6.21 H new ATOM 0 HD3 PRO A 73 -14.902 -6.518 -8.971 1.00 6.21 H new ATOM 1109 N LYS A 74 -14.777 -10.428 -6.943 1.00 5.12 N ATOM 1110 CA LYS A 74 -14.350 -11.273 -5.872 1.00 4.75 C ATOM 1111 C LYS A 74 -13.136 -10.647 -5.207 1.00 4.46 C ATOM 1112 O LYS A 74 -12.081 -10.544 -5.806 1.00 4.75 O ATOM 1113 CB LYS A 74 -14.036 -12.714 -6.375 1.00 5.23 C ATOM 1114 CG LYS A 74 -12.967 -12.791 -7.468 1.00 5.74 C ATOM 1115 CD LYS A 74 -12.710 -14.224 -7.908 1.00 6.36 C ATOM 1116 CE LYS A 74 -11.613 -14.294 -8.968 1.00 6.91 C ATOM 1117 NZ LYS A 74 -11.958 -13.521 -10.187 1.00 7.32 N ATOM 0 H LYS A 74 -14.118 -9.680 -7.160 1.00 5.12 H new ATOM 0 HA LYS A 74 -15.156 -11.363 -5.144 1.00 4.75 H new ATOM 0 HB2 LYS A 74 -13.713 -13.318 -5.527 1.00 5.23 H new ATOM 0 HB3 LYS A 74 -14.956 -13.161 -6.753 1.00 5.23 H new ATOM 0 HG2 LYS A 74 -13.282 -12.198 -8.327 1.00 5.74 H new ATOM 0 HG3 LYS A 74 -12.039 -12.352 -7.101 1.00 5.74 H new ATOM 0 HD2 LYS A 74 -12.423 -14.825 -7.045 1.00 6.36 H new ATOM 0 HD3 LYS A 74 -13.629 -14.655 -8.305 1.00 6.36 H new ATOM 0 HE2 LYS A 74 -10.682 -13.912 -8.550 1.00 6.91 H new ATOM 0 HE3 LYS A 74 -11.438 -15.335 -9.238 1.00 6.91 H new ATOM 0 HZ1 LYS A 74 -11.281 -13.745 -10.944 1.00 7.32 H new ATOM 0 HZ2 LYS A 74 -12.919 -13.772 -10.497 1.00 7.32 H new ATOM 0 HZ3 LYS A 74 -11.917 -12.503 -9.976 1.00 7.32 H new ATOM 1131 N ALA A 75 -13.321 -10.100 -4.040 1.00 4.19 N ATOM 1132 CA ALA A 75 -12.165 -9.641 -3.270 1.00 4.02 C ATOM 1133 C ALA A 75 -11.322 -10.871 -2.834 1.00 4.43 C ATOM 1134 O ALA A 75 -11.781 -11.682 -2.055 1.00 4.52 O ATOM 1135 CB ALA A 75 -12.597 -8.806 -2.065 1.00 3.36 C ATOM 0 H ALA A 75 -14.228 -9.956 -3.597 1.00 4.19 H new ATOM 0 HA ALA A 75 -11.552 -8.994 -3.898 1.00 4.02 H new ATOM 0 HB1 ALA A 75 -11.715 -8.480 -1.513 1.00 3.36 H new ATOM 0 HB2 ALA A 75 -13.154 -7.934 -2.408 1.00 3.36 H new ATOM 0 HB3 ALA A 75 -13.231 -9.408 -1.414 1.00 3.36 H new ATOM 1141 N ASP A 76 -10.111 -10.993 -3.378 1.00 5.01 N ATOM 1142 CA ASP A 76 -9.234 -12.182 -3.159 1.00 5.63 C ATOM 1143 C ASP A 76 -8.398 -12.009 -1.901 1.00 5.81 C ATOM 1144 O ASP A 76 -8.805 -12.347 -0.804 1.00 5.63 O ATOM 1145 CB ASP A 76 -8.256 -12.390 -4.354 1.00 6.39 C ATOM 1146 CG ASP A 76 -8.912 -12.541 -5.705 1.00 6.62 C ATOM 1147 OD1 ASP A 76 -9.120 -11.501 -6.371 1.00 6.82 O ATOM 1148 OD2 ASP A 76 -9.185 -13.673 -6.133 1.00 6.80 O ATOM 0 H ASP A 76 -9.697 -10.284 -3.982 1.00 5.01 H new ATOM 0 HA ASP A 76 -9.891 -13.046 -3.063 1.00 5.63 H new ATOM 0 HB2 ASP A 76 -7.571 -11.543 -4.393 1.00 6.39 H new ATOM 0 HB3 ASP A 76 -7.654 -13.278 -4.159 1.00 6.39 H new ATOM 1153 N VAL A 77 -7.211 -11.439 -2.073 1.00 6.30 N ATOM 1154 CA VAL A 77 -6.340 -11.155 -0.969 1.00 6.58 C ATOM 1155 C VAL A 77 -6.656 -9.777 -0.452 1.00 5.93 C ATOM 1156 O VAL A 77 -6.284 -9.408 0.639 1.00 6.00 O ATOM 1157 CB VAL A 77 -4.828 -11.258 -1.343 1.00 7.48 C ATOM 1158 CG1 VAL A 77 -4.452 -12.681 -1.755 1.00 8.15 C ATOM 1159 CG2 VAL A 77 -4.453 -10.261 -2.433 1.00 7.55 C ATOM 0 H VAL A 77 -6.838 -11.167 -2.983 1.00 6.30 H new ATOM 0 HA VAL A 77 -6.515 -11.907 -0.200 1.00 6.58 H new ATOM 0 HB VAL A 77 -4.257 -11.005 -0.450 1.00 7.48 H new ATOM 0 HG11 VAL A 77 -3.393 -12.718 -2.009 1.00 8.15 H new ATOM 0 HG12 VAL A 77 -4.651 -13.364 -0.929 1.00 8.15 H new ATOM 0 HG13 VAL A 77 -5.044 -12.977 -2.621 1.00 8.15 H new ATOM 0 HG21 VAL A 77 -3.393 -10.361 -2.668 1.00 7.55 H new ATOM 0 HG22 VAL A 77 -5.044 -10.460 -3.327 1.00 7.55 H new ATOM 0 HG23 VAL A 77 -4.653 -9.248 -2.084 1.00 7.55 H new ATOM 1169 N VAL A 78 -7.393 -9.026 -1.266 1.00 5.38 N ATOM 1170 CA VAL A 78 -7.826 -7.687 -0.899 1.00 4.74 C ATOM 1171 C VAL A 78 -9.121 -7.781 -0.137 1.00 4.00 C ATOM 1172 O VAL A 78 -9.742 -6.786 0.173 1.00 3.42 O ATOM 1173 CB VAL A 78 -8.009 -6.753 -2.131 1.00 4.78 C ATOM 1174 CG1 VAL A 78 -6.722 -6.640 -2.938 1.00 5.65 C ATOM 1175 CG2 VAL A 78 -9.179 -7.198 -3.001 1.00 4.70 C ATOM 0 H VAL A 78 -7.703 -9.328 -2.190 1.00 5.38 H new ATOM 0 HA VAL A 78 -7.044 -7.246 -0.281 1.00 4.74 H new ATOM 0 HB VAL A 78 -8.246 -5.758 -1.755 1.00 4.78 H new ATOM 0 HG11 VAL A 78 -6.884 -5.981 -3.791 1.00 5.65 H new ATOM 0 HG12 VAL A 78 -5.932 -6.231 -2.308 1.00 5.65 H new ATOM 0 HG13 VAL A 78 -6.427 -7.627 -3.293 1.00 5.65 H new ATOM 0 HG21 VAL A 78 -9.277 -6.523 -3.851 1.00 4.70 H new ATOM 0 HG22 VAL A 78 -9.000 -8.211 -3.360 1.00 4.70 H new ATOM 0 HG23 VAL A 78 -10.097 -7.178 -2.414 1.00 4.70 H new ATOM 1185 N ALA A 79 -9.508 -9.019 0.174 1.00 4.18 N ATOM 1186 CA ALA A 79 -10.718 -9.311 0.948 1.00 3.76 C ATOM 1187 C ALA A 79 -10.622 -8.784 2.385 1.00 3.69 C ATOM 1188 O ALA A 79 -11.573 -8.877 3.174 1.00 3.56 O ATOM 1189 CB ALA A 79 -10.999 -10.805 0.925 1.00 4.24 C ATOM 0 H ALA A 79 -8.989 -9.852 -0.105 1.00 4.18 H new ATOM 0 HA ALA A 79 -11.553 -8.789 0.480 1.00 3.76 H new ATOM 0 HB1 ALA A 79 -11.900 -11.015 1.502 1.00 4.24 H new ATOM 0 HB2 ALA A 79 -11.143 -11.132 -0.105 1.00 4.24 H new ATOM 0 HB3 ALA A 79 -10.156 -11.341 1.361 1.00 4.24 H new ATOM 1195 N CYS A 80 -9.474 -8.219 2.704 1.00 4.00 N ATOM 1196 CA CYS A 80 -9.237 -7.570 3.968 1.00 4.07 C ATOM 1197 C CYS A 80 -9.974 -6.242 3.994 1.00 3.33 C ATOM 1198 O CYS A 80 -10.250 -5.694 5.061 1.00 3.38 O ATOM 1199 CB CYS A 80 -7.745 -7.381 4.144 1.00 4.73 C ATOM 1200 SG CYS A 80 -6.963 -6.425 2.812 1.00 5.60 S ATOM 0 H CYS A 80 -8.669 -8.201 2.078 1.00 4.00 H new ATOM 0 HA CYS A 80 -9.609 -8.178 4.793 1.00 4.07 H new ATOM 0 HB2 CYS A 80 -7.562 -6.879 5.094 1.00 4.73 H new ATOM 0 HB3 CYS A 80 -7.269 -8.360 4.203 1.00 4.73 H new ATOM 0 HG CYS A 80 -5.995 -5.709 3.302 1.00 5.60 H new ATOM 1206 N PHE A 81 -10.245 -5.726 2.819 1.00 2.86 N ATOM 1207 CA PHE A 81 -11.097 -4.592 2.650 1.00 2.27 C ATOM 1208 C PHE A 81 -11.551 -4.607 1.200 1.00 2.17 C ATOM 1209 O PHE A 81 -10.891 -4.060 0.321 1.00 2.52 O ATOM 1210 CB PHE A 81 -10.413 -3.257 3.030 1.00 2.41 C ATOM 1211 CG PHE A 81 -11.399 -2.102 3.210 1.00 3.01 C ATOM 1212 CD1 PHE A 81 -12.276 -2.046 4.284 1.00 3.67 C ATOM 1213 CD2 PHE A 81 -11.464 -1.097 2.262 1.00 3.50 C ATOM 1214 CE1 PHE A 81 -13.178 -1.000 4.418 1.00 4.68 C ATOM 1215 CE2 PHE A 81 -12.348 -0.046 2.393 1.00 4.57 C ATOM 1216 CZ PHE A 81 -13.179 0.004 3.614 1.00 5.13 C ATOM 0 H PHE A 81 -9.870 -6.094 1.945 1.00 2.86 H new ATOM 0 HA PHE A 81 -11.947 -4.660 3.329 1.00 2.27 H new ATOM 0 HB2 PHE A 81 -9.852 -3.394 3.955 1.00 2.41 H new ATOM 0 HB3 PHE A 81 -9.692 -2.993 2.256 1.00 2.41 H new ATOM 0 HD1 PHE A 81 -12.256 -2.829 5.028 1.00 3.67 H new ATOM 0 HD2 PHE A 81 -10.810 -1.136 1.403 1.00 3.50 H new ATOM 0 HE1 PHE A 81 -13.900 -1.030 5.221 1.00 4.68 H new ATOM 0 HE2 PHE A 81 -12.430 0.714 1.630 1.00 4.57 H new ATOM 0 HZ PHE A 81 -13.781 0.875 3.829 1.00 5.13 H new ATOM 1226 N PRO A 82 -12.675 -5.310 0.922 1.00 2.09 N ATOM 1227 CA PRO A 82 -13.204 -5.558 -0.469 1.00 2.39 C ATOM 1228 C PRO A 82 -13.548 -4.318 -1.267 1.00 2.74 C ATOM 1229 O PRO A 82 -14.078 -4.413 -2.378 1.00 3.27 O ATOM 1230 CB PRO A 82 -14.469 -6.391 -0.214 1.00 2.47 C ATOM 1231 CG PRO A 82 -14.288 -6.977 1.151 1.00 2.41 C ATOM 1232 CD PRO A 82 -13.517 -5.971 1.941 1.00 2.19 C ATOM 0 HA PRO A 82 -12.441 -6.039 -1.081 1.00 2.39 H new ATOM 0 HB2 PRO A 82 -15.364 -5.771 -0.260 1.00 2.47 H new ATOM 0 HB3 PRO A 82 -14.583 -7.172 -0.965 1.00 2.47 H new ATOM 0 HG2 PRO A 82 -15.252 -7.181 1.617 1.00 2.41 H new ATOM 0 HG3 PRO A 82 -13.752 -7.924 1.099 1.00 2.41 H new ATOM 0 HD2 PRO A 82 -14.176 -5.261 2.440 1.00 2.19 H new ATOM 0 HD3 PRO A 82 -12.914 -6.445 2.716 1.00 2.19 H new ATOM 1240 N HIS A 83 -13.234 -3.187 -0.741 1.00 2.68 N ATOM 1241 CA HIS A 83 -13.471 -1.965 -1.426 1.00 3.26 C ATOM 1242 C HIS A 83 -12.190 -1.485 -2.098 1.00 3.66 C ATOM 1243 O HIS A 83 -12.153 -0.410 -2.645 1.00 4.25 O ATOM 1244 CB HIS A 83 -14.024 -0.881 -0.489 1.00 3.25 C ATOM 1245 CG HIS A 83 -15.361 -1.204 0.121 1.00 3.45 C ATOM 1246 ND1 HIS A 83 -16.571 -0.783 -0.413 1.00 3.86 N ATOM 1247 CD2 HIS A 83 -15.679 -1.891 1.244 1.00 3.77 C ATOM 1248 CE1 HIS A 83 -17.554 -1.195 0.360 1.00 4.24 C ATOM 1249 NE2 HIS A 83 -17.038 -1.867 1.368 1.00 4.19 N ATOM 0 H HIS A 83 -12.805 -3.082 0.178 1.00 2.68 H new ATOM 0 HA HIS A 83 -14.228 -2.153 -2.188 1.00 3.26 H new ATOM 0 HB2 HIS A 83 -13.305 -0.711 0.312 1.00 3.25 H new ATOM 0 HB3 HIS A 83 -14.109 0.053 -1.045 1.00 3.25 H new ATOM 0 HD2 HIS A 83 -14.984 -2.370 1.918 1.00 3.77 H new ATOM 0 HE1 HIS A 83 -18.606 -1.013 0.195 1.00 4.24 H new ATOM 0 HE2 HIS A 83 -17.570 -2.301 2.122 1.00 4.19 H new ATOM 1258 N LEU A 84 -11.149 -2.295 -2.042 1.00 3.56 N ATOM 1259 CA LEU A 84 -9.887 -1.953 -2.620 1.00 4.20 C ATOM 1260 C LEU A 84 -9.594 -2.772 -3.890 1.00 4.81 C ATOM 1261 O LEU A 84 -8.497 -2.683 -4.427 1.00 5.47 O ATOM 1262 CB LEU A 84 -8.803 -2.213 -1.597 1.00 4.05 C ATOM 1263 CG LEU A 84 -8.970 -1.508 -0.255 1.00 3.39 C ATOM 1264 CD1 LEU A 84 -7.838 -1.887 0.696 1.00 3.60 C ATOM 1265 CD2 LEU A 84 -9.083 0.020 -0.403 1.00 3.49 C ATOM 0 H LEU A 84 -11.167 -3.209 -1.590 1.00 3.56 H new ATOM 0 HA LEU A 84 -9.914 -0.901 -2.905 1.00 4.20 H new ATOM 0 HB2 LEU A 84 -8.750 -3.287 -1.417 1.00 4.05 H new ATOM 0 HB3 LEU A 84 -7.847 -1.914 -2.026 1.00 4.05 H new ATOM 0 HG LEU A 84 -9.912 -1.850 0.173 1.00 3.39 H new ATOM 0 HD11 LEU A 84 -7.975 -1.374 1.648 1.00 3.60 H new ATOM 0 HD12 LEU A 84 -7.846 -2.965 0.860 1.00 3.60 H new ATOM 0 HD13 LEU A 84 -6.883 -1.594 0.260 1.00 3.60 H new ATOM 0 HD21 LEU A 84 -9.200 0.473 0.581 1.00 3.49 H new ATOM 0 HD22 LEU A 84 -8.180 0.407 -0.876 1.00 3.49 H new ATOM 0 HD23 LEU A 84 -9.948 0.263 -1.020 1.00 3.49 H new