USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 211 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 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -170:sc= -1.36! USER MOD Single : A 53 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0895) USER MOD Single : A 56 THR OG1 : rot 26:sc= 0.894 USER MOD Single : A 57 LYS NZ :NH3+ 171:sc= -4.37! (180deg=-4.78!) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -5.09! C(o=-5.1!,f=-7.4!) USER MOD Single : A 66 THR OG1 : rot -16:sc= 0.949 USER MOD Single : A 68 THR OG1 : rot 47:sc= 0.198 USER MOD Single : A 69 THR OG1 : rot 94:sc= -4.16! USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -152:sc= -2.97 (180deg=-4.16!) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.040 -9.481 2.161 1.00 0.00 N ATOM 733 CA ARG A 49 -43.242 -8.362 2.760 1.00 0.00 C ATOM 734 C ARG A 49 -42.878 -7.354 1.669 1.00 0.00 C ATOM 735 O ARG A 49 -42.268 -7.697 0.680 1.00 0.00 O ATOM 736 CB ARG A 49 -41.956 -8.926 3.369 1.00 0.00 C ATOM 737 CG ARG A 49 -42.295 -10.091 4.305 1.00 0.00 C ATOM 738 CD ARG A 49 -43.140 -9.588 5.481 1.00 0.00 C ATOM 739 NE ARG A 49 -43.044 -10.557 6.609 1.00 0.00 N ATOM 740 CZ ARG A 49 -43.430 -10.205 7.806 1.00 0.00 C ATOM 741 NH1 ARG A 49 -43.903 -9.007 8.013 1.00 0.00 N ATOM 742 NH2 ARG A 49 -43.343 -11.052 8.794 1.00 0.00 N ATOM 0 HA ARG A 49 -43.832 -7.869 3.533 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -41.286 -9.265 2.579 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.430 -8.146 3.919 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -42.839 -10.861 3.758 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -41.378 -10.550 4.675 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -42.791 -8.606 5.800 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -44.179 -9.473 5.173 1.00 0.00 H new ATOM 0 HE ARG A 49 -42.677 -11.495 6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -43.971 -8.345 7.240 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -44.204 -8.732 8.948 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -42.974 -11.989 8.632 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -43.644 -10.778 9.729 1.00 0.00 H new ATOM 756 N SER A 50 -43.261 -6.115 1.829 1.00 0.00 N ATOM 757 CA SER A 50 -42.943 -5.094 0.788 1.00 0.00 C ATOM 758 C SER A 50 -41.486 -4.638 0.921 1.00 0.00 C ATOM 759 O SER A 50 -40.815 -4.385 -0.060 1.00 0.00 O ATOM 760 CB SER A 50 -43.868 -3.889 0.963 1.00 0.00 C ATOM 761 OG SER A 50 -43.477 -2.863 0.060 1.00 0.00 O ATOM 0 H SER A 50 -43.780 -5.766 2.635 1.00 0.00 H new ATOM 0 HA SER A 50 -43.089 -5.535 -0.198 1.00 0.00 H new ATOM 0 HB2 SER A 50 -44.902 -4.179 0.776 1.00 0.00 H new ATOM 0 HB3 SER A 50 -43.820 -3.524 1.989 1.00 0.00 H new ATOM 0 HG SER A 50 -44.069 -2.089 0.168 1.00 0.00 H new ATOM 767 N CYS A 51 -40.989 -4.526 2.124 1.00 0.00 N ATOM 768 CA CYS A 51 -39.575 -4.082 2.310 1.00 0.00 C ATOM 769 C CYS A 51 -38.636 -5.007 1.532 1.00 0.00 C ATOM 770 O CYS A 51 -37.440 -4.796 1.482 1.00 0.00 O ATOM 771 CB CYS A 51 -39.217 -4.127 3.797 1.00 0.00 C ATOM 772 SG CYS A 51 -39.198 -5.847 4.361 1.00 0.00 S ATOM 0 H CYS A 51 -41.499 -4.722 2.985 1.00 0.00 H new ATOM 0 HA CYS A 51 -39.466 -3.063 1.939 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.242 -3.668 3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -39.941 -3.552 4.374 1.00 0.00 H new ATOM 0 HG CYS A 51 -38.892 -5.886 5.624 1.00 0.00 H new ATOM 777 N SER A 52 -39.168 -6.032 0.929 1.00 0.00 N ATOM 778 CA SER A 52 -38.317 -6.980 0.156 1.00 0.00 C ATOM 779 C SER A 52 -39.229 -7.855 -0.704 1.00 0.00 C ATOM 780 O SER A 52 -40.424 -7.653 -0.734 1.00 0.00 O ATOM 781 CB SER A 52 -37.529 -7.856 1.137 1.00 0.00 C ATOM 782 OG SER A 52 -37.353 -9.152 0.582 1.00 0.00 O ATOM 0 H SER A 52 -40.163 -6.256 0.938 1.00 0.00 H new ATOM 0 HA SER A 52 -37.618 -6.438 -0.481 1.00 0.00 H new ATOM 0 HB2 SER A 52 -36.559 -7.404 1.346 1.00 0.00 H new ATOM 0 HB3 SER A 52 -38.060 -7.925 2.086 1.00 0.00 H new ATOM 0 HG SER A 52 -36.992 -9.754 1.266 1.00 0.00 H new ATOM 788 N LYS A 53 -38.692 -8.830 -1.398 1.00 0.00 N ATOM 789 CA LYS A 53 -39.560 -9.717 -2.236 1.00 0.00 C ATOM 790 C LYS A 53 -39.720 -11.049 -1.506 1.00 0.00 C ATOM 791 O LYS A 53 -38.833 -11.880 -1.514 1.00 0.00 O ATOM 792 CB LYS A 53 -38.890 -9.940 -3.599 1.00 0.00 C ATOM 793 CG LYS A 53 -39.743 -10.874 -4.472 1.00 0.00 C ATOM 794 CD LYS A 53 -41.122 -10.243 -4.738 1.00 0.00 C ATOM 795 CE LYS A 53 -41.719 -10.822 -6.025 1.00 0.00 C ATOM 796 NZ LYS A 53 -43.082 -10.258 -6.238 1.00 0.00 N ATOM 0 H LYS A 53 -37.696 -9.049 -1.421 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.537 -9.261 -2.396 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -38.754 -8.984 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -37.898 -10.370 -3.457 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.234 -11.065 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -39.865 -11.837 -3.975 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -41.789 -10.437 -3.898 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -41.026 -9.161 -4.826 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -41.079 -10.584 -6.875 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -41.770 -11.909 -5.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -43.572 -10.804 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -43.622 -10.311 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -43.004 -9.265 -6.537 1.00 0.00 H new ATOM 810 N VAL A 54 -40.845 -11.253 -0.860 1.00 0.00 N ATOM 811 CA VAL A 54 -41.073 -12.526 -0.107 1.00 0.00 C ATOM 812 C VAL A 54 -42.397 -13.157 -0.537 1.00 0.00 C ATOM 813 O VAL A 54 -43.461 -12.621 -0.301 1.00 0.00 O ATOM 814 CB VAL A 54 -41.133 -12.217 1.391 1.00 0.00 C ATOM 815 CG1 VAL A 54 -41.169 -13.525 2.182 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.893 -11.413 1.792 1.00 0.00 C ATOM 0 H VAL A 54 -41.618 -10.588 -0.823 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.258 -13.218 -0.317 1.00 0.00 H new ATOM 0 HB VAL A 54 -42.031 -11.638 1.608 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -41.212 -13.304 3.249 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -42.050 -14.100 1.895 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.271 -14.105 1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.932 -11.191 2.858 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.997 -11.994 1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.866 -10.481 1.228 1.00 0.00 H new ATOM 826 N ILE A 55 -42.327 -14.308 -1.151 1.00 0.00 N ATOM 827 CA ILE A 55 -43.559 -15.028 -1.602 1.00 0.00 C ATOM 828 C ILE A 55 -43.631 -16.368 -0.865 1.00 0.00 C ATOM 829 O ILE A 55 -42.798 -17.234 -1.064 1.00 0.00 O ATOM 830 CB ILE A 55 -43.462 -15.292 -3.110 1.00 0.00 C ATOM 831 CG1 ILE A 55 -43.169 -13.980 -3.855 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.775 -15.889 -3.621 1.00 0.00 C ATOM 833 CD1 ILE A 55 -44.201 -12.905 -3.486 1.00 0.00 C ATOM 0 H ILE A 55 -41.453 -14.790 -1.364 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.445 -14.430 -1.390 1.00 0.00 H new ATOM 0 HB ILE A 55 -42.651 -15.997 -3.292 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -42.167 -13.630 -3.606 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -43.187 -14.155 -4.931 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.698 -16.074 -4.693 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -44.973 -16.828 -3.104 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -45.590 -15.191 -3.431 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -43.976 -11.984 -4.024 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.199 -13.250 -3.758 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.163 -12.717 -2.413 1.00 0.00 H new ATOM 845 N THR A 56 -44.609 -16.549 -0.010 1.00 0.00 N ATOM 846 CA THR A 56 -44.730 -17.832 0.749 1.00 0.00 C ATOM 847 C THR A 56 -46.153 -18.369 0.639 1.00 0.00 C ATOM 848 O THR A 56 -47.086 -17.798 1.170 1.00 0.00 O ATOM 849 CB THR A 56 -44.394 -17.585 2.222 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.312 -16.645 2.764 1.00 0.00 O ATOM 851 CG2 THR A 56 -42.971 -17.037 2.339 1.00 0.00 C ATOM 0 H THR A 56 -45.332 -15.859 0.195 1.00 0.00 H new ATOM 0 HA THR A 56 -44.037 -18.562 0.330 1.00 0.00 H new ATOM 0 HB THR A 56 -44.465 -18.523 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.152 -16.681 2.261 1.00 0.00 H new ATOM 0 HG21 THR A 56 -42.734 -16.862 3.388 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.268 -17.759 1.924 1.00 0.00 H new ATOM 0 HG23 THR A 56 -42.896 -16.099 1.789 1.00 0.00 H new ATOM 859 N LYS A 57 -46.316 -19.484 -0.029 1.00 0.00 N ATOM 860 CA LYS A 57 -47.688 -20.110 -0.169 1.00 0.00 C ATOM 861 C LYS A 57 -47.633 -21.546 0.358 1.00 0.00 C ATOM 862 O LYS A 57 -46.966 -22.394 -0.200 1.00 0.00 O ATOM 863 CB LYS A 57 -48.179 -20.114 -1.645 1.00 0.00 C ATOM 864 CG LYS A 57 -47.678 -18.866 -2.387 1.00 0.00 C ATOM 865 CD LYS A 57 -48.430 -17.634 -1.876 1.00 0.00 C ATOM 866 CE LYS A 57 -47.830 -16.370 -2.497 1.00 0.00 C ATOM 867 NZ LYS A 57 -47.406 -16.657 -3.896 1.00 0.00 N ATOM 0 H LYS A 57 -45.563 -19.996 -0.488 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.395 -19.515 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.822 -21.011 -2.150 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.268 -20.146 -1.671 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -46.606 -18.742 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -47.832 -18.981 -3.460 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.487 -17.710 -2.131 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -48.367 -17.582 -0.789 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -48.563 -15.563 -2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -46.976 -16.033 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -47.141 -15.769 -4.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -46.589 -17.301 -3.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -48.191 -17.102 -4.412 1.00 0.00 H new ATOM 881 N THR A 58 -48.332 -21.819 1.434 1.00 0.00 N ATOM 882 CA THR A 58 -48.334 -23.198 2.022 1.00 0.00 C ATOM 883 C THR A 58 -49.760 -23.756 2.019 1.00 0.00 C ATOM 884 O THR A 58 -50.668 -23.164 2.567 1.00 0.00 O ATOM 885 CB THR A 58 -47.824 -23.129 3.463 1.00 0.00 C ATOM 886 OG1 THR A 58 -46.547 -22.508 3.484 1.00 0.00 O ATOM 887 CG2 THR A 58 -47.715 -24.543 4.037 1.00 0.00 C ATOM 0 H THR A 58 -48.906 -21.140 1.934 1.00 0.00 H new ATOM 0 HA THR A 58 -47.689 -23.847 1.430 1.00 0.00 H new ATOM 0 HB THR A 58 -48.521 -22.547 4.066 1.00 0.00 H new ATOM 0 HG1 THR A 58 -46.221 -22.462 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 58 -47.352 -24.492 5.063 1.00 0.00 H new ATOM 0 HG22 THR A 58 -48.696 -25.018 4.023 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.020 -25.128 3.435 1.00 0.00 H new ATOM 895 N VAL A 59 -49.955 -24.906 1.419 1.00 0.00 N ATOM 896 CA VAL A 59 -51.318 -25.538 1.387 1.00 0.00 C ATOM 897 C VAL A 59 -51.191 -27.005 1.804 1.00 0.00 C ATOM 898 O VAL A 59 -50.422 -27.752 1.233 1.00 0.00 O ATOM 899 CB VAL A 59 -51.934 -25.432 -0.023 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.694 -24.029 -0.589 1.00 0.00 C ATOM 901 CG2 VAL A 59 -51.322 -26.475 -0.973 1.00 0.00 C ATOM 0 H VAL A 59 -49.225 -25.439 0.946 1.00 0.00 H new ATOM 0 HA VAL A 59 -51.977 -25.014 2.079 1.00 0.00 H new ATOM 0 HB VAL A 59 -53.004 -25.622 0.059 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -52.131 -23.959 -1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -52.158 -23.289 0.064 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.622 -23.839 -0.649 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.774 -26.378 -1.960 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -50.247 -26.312 -1.049 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.510 -27.476 -0.584 1.00 0.00 H new ATOM 911 N THR A 60 -51.935 -27.413 2.805 1.00 0.00 N ATOM 912 CA THR A 60 -51.867 -28.831 3.289 1.00 0.00 C ATOM 913 C THR A 60 -53.150 -29.581 2.920 1.00 0.00 C ATOM 914 O THR A 60 -54.238 -29.183 3.286 1.00 0.00 O ATOM 915 CB THR A 60 -51.700 -28.835 4.813 1.00 0.00 C ATOM 916 OG1 THR A 60 -51.651 -30.176 5.278 1.00 0.00 O ATOM 917 CG2 THR A 60 -52.878 -28.108 5.472 1.00 0.00 C ATOM 0 H THR A 60 -52.592 -26.820 3.312 1.00 0.00 H new ATOM 0 HA THR A 60 -51.019 -29.327 2.818 1.00 0.00 H new ATOM 0 HB THR A 60 -50.774 -28.322 5.073 1.00 0.00 H new ATOM 0 HG1 THR A 60 -51.543 -30.181 6.252 1.00 0.00 H new ATOM 0 HG21 THR A 60 -52.751 -28.116 6.555 1.00 0.00 H new ATOM 0 HG22 THR A 60 -52.914 -27.078 5.118 1.00 0.00 H new ATOM 0 HG23 THR A 60 -53.808 -28.613 5.212 1.00 0.00 H new ATOM 925 N ASN A 61 -53.026 -30.672 2.199 1.00 0.00 N ATOM 926 CA ASN A 61 -54.239 -31.481 1.796 1.00 0.00 C ATOM 927 C ASN A 61 -54.217 -32.835 2.569 1.00 0.00 C ATOM 928 O ASN A 61 -53.157 -33.359 2.849 1.00 0.00 O ATOM 929 CB ASN A 61 -54.215 -31.720 0.271 1.00 0.00 C ATOM 930 CG ASN A 61 -53.738 -30.446 -0.429 1.00 0.00 C ATOM 931 OD1 ASN A 61 -53.798 -29.371 0.135 1.00 0.00 O ATOM 932 ND2 ASN A 61 -53.262 -30.519 -1.641 1.00 0.00 N ATOM 0 H ASN A 61 -52.136 -31.044 1.868 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.154 -30.944 2.044 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.552 -32.551 0.031 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -55.209 -31.993 -0.082 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -52.941 -29.675 -2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -53.211 -31.420 -2.115 1.00 0.00 H new ATOM 939 N ALA A 62 -55.360 -33.389 2.965 1.00 0.00 N ATOM 940 CA ALA A 62 -55.356 -34.662 3.760 1.00 0.00 C ATOM 941 C ALA A 62 -54.755 -35.848 2.989 1.00 0.00 C ATOM 942 O ALA A 62 -54.142 -36.715 3.578 1.00 0.00 O ATOM 943 CB ALA A 62 -56.795 -35.006 4.148 1.00 0.00 C ATOM 0 H ALA A 62 -56.285 -33.008 2.768 1.00 0.00 H new ATOM 0 HA ALA A 62 -54.732 -34.494 4.638 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -56.805 -35.930 4.726 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.213 -34.198 4.748 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.394 -35.136 3.246 1.00 0.00 H new ATOM 949 N ASP A 63 -54.940 -35.931 1.701 1.00 0.00 N ATOM 950 CA ASP A 63 -54.390 -37.101 0.955 1.00 0.00 C ATOM 951 C ASP A 63 -52.863 -37.069 0.983 1.00 0.00 C ATOM 952 O ASP A 63 -52.202 -37.882 0.369 1.00 0.00 O ATOM 953 CB ASP A 63 -54.873 -37.048 -0.496 1.00 0.00 C ATOM 954 CG ASP A 63 -54.283 -38.226 -1.273 1.00 0.00 C ATOM 955 OD1 ASP A 63 -54.416 -39.345 -0.806 1.00 0.00 O ATOM 956 OD2 ASP A 63 -53.709 -37.990 -2.323 1.00 0.00 O ATOM 0 H ASP A 63 -55.443 -35.247 1.135 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.736 -38.021 1.426 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -55.962 -37.085 -0.530 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -54.572 -36.107 -0.957 1.00 0.00 H new ATOM 961 N GLY A 64 -52.298 -36.148 1.710 1.00 0.00 N ATOM 962 CA GLY A 64 -50.809 -36.072 1.806 1.00 0.00 C ATOM 963 C GLY A 64 -50.249 -35.149 0.717 1.00 0.00 C ATOM 964 O GLY A 64 -49.049 -35.017 0.574 1.00 0.00 O ATOM 0 H GLY A 64 -52.802 -35.441 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.520 -35.701 2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.380 -37.069 1.702 1.00 0.00 H new ATOM 968 N ARG A 65 -51.091 -34.488 -0.045 1.00 0.00 N ATOM 969 CA ARG A 65 -50.566 -33.566 -1.094 1.00 0.00 C ATOM 970 C ARG A 65 -50.422 -32.180 -0.469 1.00 0.00 C ATOM 971 O ARG A 65 -51.398 -31.548 -0.120 1.00 0.00 O ATOM 972 CB ARG A 65 -51.544 -33.508 -2.271 1.00 0.00 C ATOM 973 CG ARG A 65 -50.915 -32.711 -3.418 1.00 0.00 C ATOM 974 CD ARG A 65 -51.788 -32.842 -4.667 1.00 0.00 C ATOM 975 NE ARG A 65 -51.704 -34.235 -5.190 1.00 0.00 N ATOM 976 CZ ARG A 65 -52.581 -34.662 -6.057 1.00 0.00 C ATOM 977 NH1 ARG A 65 -53.533 -33.869 -6.466 1.00 0.00 N ATOM 978 NH2 ARG A 65 -52.506 -35.881 -6.514 1.00 0.00 N ATOM 0 H ARG A 65 -52.107 -34.548 0.016 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.603 -33.918 -1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.788 -34.516 -2.605 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.478 -33.041 -1.959 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.819 -31.662 -3.137 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.910 -33.080 -3.623 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -52.822 -32.594 -4.428 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -51.459 -32.136 -5.429 1.00 0.00 H new ATOM 0 HE ARG A 65 -50.960 -34.855 -4.870 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -53.592 -32.916 -6.108 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -54.219 -34.202 -7.144 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -51.762 -36.501 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -53.191 -36.215 -7.192 1.00 0.00 H new ATOM 992 N THR A 66 -49.213 -31.709 -0.302 1.00 0.00 N ATOM 993 CA THR A 66 -49.003 -30.371 0.323 1.00 0.00 C ATOM 994 C THR A 66 -47.907 -29.617 -0.425 1.00 0.00 C ATOM 995 O THR A 66 -46.769 -30.040 -0.470 1.00 0.00 O ATOM 996 CB THR A 66 -48.580 -30.569 1.778 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.195 -30.885 1.827 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.390 -31.710 2.396 1.00 0.00 C ATOM 0 H THR A 66 -48.359 -32.197 -0.573 1.00 0.00 H new ATOM 0 HA THR A 66 -49.927 -29.795 0.276 1.00 0.00 H new ATOM 0 HB THR A 66 -48.764 -29.653 2.339 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.890 -31.157 0.936 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.088 -31.850 3.434 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.451 -31.465 2.357 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.209 -32.629 1.838 1.00 0.00 H new ATOM 1006 N GLU A 67 -48.242 -28.505 -1.025 1.00 0.00 N ATOM 1007 CA GLU A 67 -47.221 -27.724 -1.787 1.00 0.00 C ATOM 1008 C GLU A 67 -46.621 -26.641 -0.888 1.00 0.00 C ATOM 1009 O GLU A 67 -47.312 -25.771 -0.398 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.887 -27.065 -2.996 1.00 0.00 C ATOM 1011 CG GLU A 67 -48.605 -28.132 -3.825 1.00 0.00 C ATOM 1012 CD GLU A 67 -49.255 -27.478 -5.046 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -48.582 -27.355 -6.056 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -50.416 -27.114 -4.950 1.00 0.00 O ATOM 0 H GLU A 67 -49.179 -28.103 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 67 -46.430 -28.395 -2.121 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -48.597 -26.307 -2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -47.139 -26.558 -3.605 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -47.897 -28.898 -4.143 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -49.362 -28.630 -3.219 1.00 0.00 H new ATOM 1021 N THR A 68 -45.333 -26.693 -0.669 1.00 0.00 N ATOM 1022 CA THR A 68 -44.663 -25.678 0.195 1.00 0.00 C ATOM 1023 C THR A 68 -43.918 -24.678 -0.683 1.00 0.00 C ATOM 1024 O THR A 68 -42.899 -24.990 -1.267 1.00 0.00 O ATOM 1025 CB THR A 68 -43.666 -26.404 1.105 1.00 0.00 C ATOM 1026 OG1 THR A 68 -42.984 -27.398 0.352 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.413 -27.066 2.264 1.00 0.00 C ATOM 0 H THR A 68 -44.711 -27.403 -1.056 1.00 0.00 H new ATOM 0 HA THR A 68 -45.401 -25.145 0.795 1.00 0.00 H new ATOM 0 HB THR A 68 -42.948 -25.687 1.503 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.676 -27.013 -0.495 1.00 0.00 H new ATOM 0 HG21 THR A 68 -43.701 -27.581 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 68 -44.939 -26.305 2.840 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.132 -27.785 1.870 1.00 0.00 H new ATOM 1035 N THR A 69 -44.414 -23.467 -0.760 1.00 0.00 N ATOM 1036 CA THR A 69 -43.740 -22.415 -1.571 1.00 0.00 C ATOM 1037 C THR A 69 -43.189 -21.378 -0.603 1.00 0.00 C ATOM 1038 O THR A 69 -43.028 -20.221 -0.930 1.00 0.00 O ATOM 1039 CB THR A 69 -44.748 -21.771 -2.528 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.506 -20.796 -1.833 1.00 0.00 O ATOM 1041 CG2 THR A 69 -45.683 -22.845 -3.086 1.00 0.00 C ATOM 0 H THR A 69 -45.266 -23.163 -0.289 1.00 0.00 H new ATOM 0 HA THR A 69 -42.934 -22.841 -2.169 1.00 0.00 H new ATOM 0 HB THR A 69 -44.213 -21.295 -3.350 1.00 0.00 H new ATOM 0 HG1 THR A 69 -45.091 -19.916 -1.948 1.00 0.00 H new ATOM 0 HG21 THR A 69 -46.400 -22.386 -3.767 1.00 0.00 H new ATOM 0 HG22 THR A 69 -45.099 -23.592 -3.624 1.00 0.00 H new ATOM 0 HG23 THR A 69 -46.217 -23.324 -2.266 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.904 -21.805 0.602 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.345 -20.869 1.626 1.00 0.00 C ATOM 1051 C LYS A 70 -40.961 -20.411 1.163 1.00 0.00 C ATOM 1052 O LYS A 70 -39.959 -20.733 1.770 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.220 -21.580 2.978 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.645 -22.980 2.769 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.225 -23.567 4.118 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.743 -25.005 3.921 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.437 -25.613 5.247 1.00 0.00 N ATOM 0 H LYS A 70 -43.035 -22.765 0.922 1.00 0.00 H new ATOM 0 HA LYS A 70 -43.009 -20.012 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.575 -21.007 3.644 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -43.196 -21.645 3.458 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -42.388 -23.623 2.296 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.788 -22.936 2.097 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.431 -22.963 4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -42.064 -23.546 4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -41.508 -25.589 3.409 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -39.855 -25.019 3.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.109 -26.591 5.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -39.693 -25.060 5.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -41.295 -25.613 5.835 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.896 -19.675 0.080 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.573 -19.207 -0.443 1.00 0.00 C ATOM 1073 C GLU A 71 -39.348 -17.738 -0.077 1.00 0.00 C ATOM 1074 O GLU A 71 -40.282 -16.993 0.150 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.559 -19.349 -1.966 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.703 -20.825 -2.343 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.648 -20.972 -3.865 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -38.582 -20.766 -4.422 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -40.672 -21.288 -4.447 1.00 0.00 O ATOM 0 H GLU A 71 -41.704 -19.377 -0.466 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.781 -19.811 0.000 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.373 -18.770 -2.403 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.629 -18.948 -2.371 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -38.906 -21.408 -1.882 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.646 -21.218 -1.963 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.107 -17.317 -0.033 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.780 -15.897 0.299 1.00 0.00 C ATOM 1088 C VAL A 72 -36.867 -15.354 -0.798 1.00 0.00 C ATOM 1089 O VAL A 72 -35.947 -16.024 -1.225 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.049 -15.845 1.643 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -35.806 -16.736 1.586 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -36.626 -14.405 1.940 1.00 0.00 C ATOM 0 H VAL A 72 -37.296 -17.907 -0.216 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.690 -15.301 0.365 1.00 0.00 H new ATOM 0 HB VAL A 72 -37.715 -16.199 2.429 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -35.287 -16.698 2.544 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.104 -17.763 1.375 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -35.141 -16.383 0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -36.106 -14.369 2.897 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -35.961 -14.051 1.152 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -37.509 -13.768 1.983 1.00 0.00 H new ATOM 1102 N VAL A 73 -37.107 -14.152 -1.263 1.00 0.00 N ATOM 1103 CA VAL A 73 -36.237 -13.574 -2.341 1.00 0.00 C ATOM 1104 C VAL A 73 -35.767 -12.181 -1.938 1.00 0.00 C ATOM 1105 O VAL A 73 -36.546 -11.263 -1.767 1.00 0.00 O ATOM 1106 CB VAL A 73 -37.011 -13.469 -3.651 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -36.046 -13.087 -4.777 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -37.679 -14.812 -3.981 1.00 0.00 C ATOM 0 H VAL A 73 -37.864 -13.546 -0.946 1.00 0.00 H new ATOM 0 HA VAL A 73 -35.379 -14.232 -2.477 1.00 0.00 H new ATOM 0 HB VAL A 73 -37.783 -12.706 -3.551 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -36.594 -13.011 -5.716 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -35.582 -12.127 -4.549 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -35.274 -13.851 -4.869 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -38.229 -14.724 -4.918 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -36.916 -15.584 -4.079 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -38.368 -15.082 -3.181 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.485 -12.046 -1.803 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.854 -10.744 -1.420 1.00 0.00 C ATOM 1120 C LYS A 74 -32.442 -11.043 -0.905 1.00 0.00 C ATOM 1121 O LYS A 74 -31.456 -10.694 -1.522 1.00 0.00 O ATOM 1122 CB LYS A 74 -34.700 -10.037 -0.333 1.00 0.00 C ATOM 1123 CG LYS A 74 -33.866 -9.035 0.492 1.00 0.00 C ATOM 1124 CD LYS A 74 -33.225 -7.984 -0.429 1.00 0.00 C ATOM 1125 CE LYS A 74 -34.313 -7.187 -1.171 1.00 0.00 C ATOM 1126 NZ LYS A 74 -34.631 -7.863 -2.460 1.00 0.00 N ATOM 0 H LYS A 74 -33.819 -12.805 -1.945 1.00 0.00 H new ATOM 0 HA LYS A 74 -33.803 -10.076 -2.279 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -35.531 -9.514 -0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -35.131 -10.784 0.333 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -34.501 -8.543 1.229 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -33.090 -9.566 1.044 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -32.605 -7.306 0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -32.569 -8.473 -1.149 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -35.209 -7.114 -0.555 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -33.970 -6.169 -1.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -34.963 -7.158 -3.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -33.777 -8.330 -2.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -35.375 -8.573 -2.305 1.00 0.00 H new