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= -0.512 USER MOD Single : A 52 SER OG : rot 180:sc= -0.451 USER MOD Single : A 53 LYS NZ :NH3+ 137:sc= -0.247 (180deg=-1.42!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 30:sc= 0.248 USER MOD Single : A 60 THR OG1 : rot 33:sc= 0.654 USER MOD Single : A 61 ASN : amide:sc= -5.36! C(o=-5.4!,f=-6.2!) USER MOD Single : A 66 THR OG1 : rot -2:sc= 1.08 USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 84:sc= 0.439 USER MOD Single : A 70 LYS NZ :NH3+ -165:sc= -0.165 (180deg=-0.915) USER MOD Single : A 74 LYS NZ :NH3+ 155:sc= -1.27 (180deg=-2) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -43.339 -9.273 2.767 1.00 0.00 N ATOM 733 CA ARG A 49 -42.678 -7.936 2.945 1.00 0.00 C ATOM 734 C ARG A 49 -42.402 -7.310 1.576 1.00 0.00 C ATOM 735 O ARG A 49 -41.804 -7.922 0.713 1.00 0.00 O ATOM 736 CB ARG A 49 -41.352 -8.121 3.686 1.00 0.00 C ATOM 737 CG ARG A 49 -40.702 -6.755 3.913 1.00 0.00 C ATOM 738 CD ARG A 49 -39.479 -6.912 4.819 1.00 0.00 C ATOM 739 NE ARG A 49 -38.891 -5.572 5.095 1.00 0.00 N ATOM 740 CZ ARG A 49 -38.035 -5.421 6.068 1.00 0.00 C ATOM 741 NH1 ARG A 49 -37.692 -6.446 6.800 1.00 0.00 N ATOM 742 NH2 ARG A 49 -37.521 -4.247 6.309 1.00 0.00 N ATOM 0 HA ARG A 49 -43.336 -7.283 3.518 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -41.523 -8.618 4.641 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -40.686 -8.761 3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -40.407 -6.319 2.959 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -41.419 -6.071 4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -39.765 -7.395 5.753 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -38.739 -7.554 4.341 1.00 0.00 H new ATOM 0 HE ARG A 49 -39.158 -4.771 4.523 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -38.093 -7.365 6.611 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -37.023 -6.328 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -37.788 -3.446 5.737 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -36.852 -4.130 7.070 1.00 0.00 H new ATOM 756 N SER A 50 -42.832 -6.092 1.369 1.00 0.00 N ATOM 757 CA SER A 50 -42.594 -5.428 0.055 1.00 0.00 C ATOM 758 C SER A 50 -41.091 -5.252 -0.174 1.00 0.00 C ATOM 759 O SER A 50 -40.563 -5.645 -1.193 1.00 0.00 O ATOM 760 CB SER A 50 -43.272 -4.057 0.049 1.00 0.00 C ATOM 761 OG SER A 50 -44.664 -4.221 0.290 1.00 0.00 O ATOM 0 H SER A 50 -43.337 -5.530 2.054 1.00 0.00 H new ATOM 0 HA SER A 50 -43.009 -6.047 -0.741 1.00 0.00 H new ATOM 0 HB2 SER A 50 -42.832 -3.417 0.814 1.00 0.00 H new ATOM 0 HB3 SER A 50 -43.113 -3.564 -0.910 1.00 0.00 H new ATOM 0 HG SER A 50 -45.102 -3.344 0.289 1.00 0.00 H new ATOM 767 N CYS A 51 -40.396 -4.662 0.764 1.00 0.00 N ATOM 768 CA CYS A 51 -38.925 -4.463 0.591 1.00 0.00 C ATOM 769 C CYS A 51 -38.291 -5.776 0.131 1.00 0.00 C ATOM 770 O CYS A 51 -38.253 -6.080 -1.045 1.00 0.00 O ATOM 771 CB CYS A 51 -38.304 -4.037 1.923 1.00 0.00 C ATOM 772 SG CYS A 51 -36.504 -3.958 1.748 1.00 0.00 S ATOM 0 H CYS A 51 -40.782 -4.310 1.640 1.00 0.00 H new ATOM 0 HA CYS A 51 -38.747 -3.687 -0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -38.694 -3.065 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.574 -4.746 2.706 1.00 0.00 H new ATOM 0 HG CYS A 51 -35.974 -3.594 2.878 1.00 0.00 H new ATOM 777 N SER A 52 -37.800 -6.565 1.046 1.00 0.00 N ATOM 778 CA SER A 52 -37.186 -7.860 0.648 1.00 0.00 C ATOM 779 C SER A 52 -38.268 -8.729 0.005 1.00 0.00 C ATOM 780 O SER A 52 -39.391 -8.770 0.466 1.00 0.00 O ATOM 781 CB SER A 52 -36.628 -8.565 1.885 1.00 0.00 C ATOM 782 OG SER A 52 -36.359 -9.924 1.567 1.00 0.00 O ATOM 0 H SER A 52 -37.798 -6.369 2.047 1.00 0.00 H new ATOM 0 HA SER A 52 -36.373 -7.689 -0.058 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.716 -8.070 2.220 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.343 -8.506 2.706 1.00 0.00 H new ATOM 0 HG SER A 52 -35.999 -10.380 2.357 1.00 0.00 H new ATOM 788 N LYS A 53 -37.956 -9.412 -1.062 1.00 0.00 N ATOM 789 CA LYS A 53 -38.993 -10.250 -1.722 1.00 0.00 C ATOM 790 C LYS A 53 -39.268 -11.488 -0.870 1.00 0.00 C ATOM 791 O LYS A 53 -38.485 -12.416 -0.834 1.00 0.00 O ATOM 792 CB LYS A 53 -38.499 -10.676 -3.106 1.00 0.00 C ATOM 793 CG LYS A 53 -38.284 -9.431 -3.974 1.00 0.00 C ATOM 794 CD LYS A 53 -37.646 -9.825 -5.319 1.00 0.00 C ATOM 795 CE LYS A 53 -38.724 -10.312 -6.292 1.00 0.00 C ATOM 796 NZ LYS A 53 -39.740 -9.239 -6.484 1.00 0.00 N ATOM 0 H LYS A 53 -37.036 -9.426 -1.501 1.00 0.00 H new ATOM 0 HA LYS A 53 -39.913 -9.675 -1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.568 -11.235 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.225 -11.339 -3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.237 -8.931 -4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -37.642 -8.721 -3.452 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -37.120 -8.970 -5.745 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -36.905 -10.609 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -38.273 -10.576 -7.249 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.199 -11.213 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -39.986 -9.170 -7.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -40.593 -9.466 -5.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -39.351 -8.331 -6.160 1.00 0.00 H new ATOM 810 N VAL A 54 -40.384 -11.502 -0.182 1.00 0.00 N ATOM 811 CA VAL A 54 -40.745 -12.669 0.682 1.00 0.00 C ATOM 812 C VAL A 54 -42.127 -13.184 0.280 1.00 0.00 C ATOM 813 O VAL A 54 -43.119 -12.495 0.410 1.00 0.00 O ATOM 814 CB VAL A 54 -40.779 -12.222 2.144 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.937 -13.446 3.051 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.474 -11.500 2.487 1.00 0.00 C ATOM 0 H VAL A 54 -41.068 -10.745 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 54 -40.007 -13.461 0.557 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.621 -11.546 2.296 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.961 -13.126 4.093 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.866 -13.961 2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -40.096 -14.123 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -39.498 -11.181 3.529 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.633 -12.176 2.333 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -39.361 -10.628 1.843 1.00 0.00 H new ATOM 826 N ILE A 55 -42.191 -14.396 -0.205 1.00 0.00 N ATOM 827 CA ILE A 55 -43.496 -14.998 -0.628 1.00 0.00 C ATOM 828 C ILE A 55 -43.672 -16.344 0.077 1.00 0.00 C ATOM 829 O ILE A 55 -42.854 -17.234 -0.062 1.00 0.00 O ATOM 830 CB ILE A 55 -43.479 -15.231 -2.144 1.00 0.00 C ATOM 831 CG1 ILE A 55 -43.362 -13.891 -2.894 1.00 0.00 C ATOM 832 CG2 ILE A 55 -44.759 -15.957 -2.570 1.00 0.00 C ATOM 833 CD1 ILE A 55 -44.510 -12.940 -2.521 1.00 0.00 C ATOM 0 H ILE A 55 -41.383 -15.006 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.314 -14.326 -0.367 1.00 0.00 H new ATOM 0 HB ILE A 55 -42.615 -15.846 -2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -42.407 -13.422 -2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -43.371 -14.071 -3.969 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -44.743 -16.121 -3.648 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -44.820 -16.917 -2.058 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -45.626 -15.350 -2.308 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -44.398 -12.003 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.463 -13.401 -2.781 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.484 -12.741 -1.450 1.00 0.00 H new ATOM 845 N THR A 56 -44.732 -16.501 0.833 1.00 0.00 N ATOM 846 CA THR A 56 -44.973 -17.789 1.552 1.00 0.00 C ATOM 847 C THR A 56 -46.387 -18.280 1.243 1.00 0.00 C ATOM 848 O THR A 56 -47.363 -17.716 1.694 1.00 0.00 O ATOM 849 CB THR A 56 -44.830 -17.555 3.062 1.00 0.00 C ATOM 850 OG1 THR A 56 -43.468 -17.292 3.369 1.00 0.00 O ATOM 851 CG2 THR A 56 -45.296 -18.794 3.834 1.00 0.00 C ATOM 0 H THR A 56 -45.444 -15.787 0.983 1.00 0.00 H new ATOM 0 HA THR A 56 -44.249 -18.537 1.228 1.00 0.00 H new ATOM 0 HB THR A 56 -45.446 -16.704 3.352 1.00 0.00 H new ATOM 0 HG1 THR A 56 -43.373 -17.140 4.333 1.00 0.00 H new ATOM 0 HG21 THR A 56 -45.190 -18.617 4.904 1.00 0.00 H new ATOM 0 HG22 THR A 56 -46.342 -18.996 3.601 1.00 0.00 H new ATOM 0 HG23 THR A 56 -44.688 -19.652 3.546 1.00 0.00 H new ATOM 859 N LYS A 57 -46.491 -19.351 0.499 1.00 0.00 N ATOM 860 CA LYS A 57 -47.845 -19.935 0.167 1.00 0.00 C ATOM 861 C LYS A 57 -47.859 -21.406 0.593 1.00 0.00 C ATOM 862 O LYS A 57 -47.139 -22.222 0.051 1.00 0.00 O ATOM 863 CB LYS A 57 -48.155 -19.806 -1.347 1.00 0.00 C ATOM 864 CG LYS A 57 -47.406 -18.600 -1.929 1.00 0.00 C ATOM 865 CD LYS A 57 -48.045 -18.184 -3.258 1.00 0.00 C ATOM 866 CE LYS A 57 -48.133 -19.394 -4.191 1.00 0.00 C ATOM 867 NZ LYS A 57 -48.421 -18.932 -5.578 1.00 0.00 N ATOM 0 H LYS A 57 -45.698 -19.855 0.101 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.616 -19.384 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -47.858 -20.716 -1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -49.228 -19.688 -1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -47.435 -17.768 -1.225 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -46.357 -18.852 -2.083 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -49.040 -17.776 -3.082 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -47.455 -17.395 -3.725 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -47.197 -19.952 -4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -48.916 -20.072 -3.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -48.481 -19.754 -6.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -49.325 -18.417 -5.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -47.659 -18.302 -5.899 1.00 0.00 H new ATOM 881 N THR A 58 -48.665 -21.744 1.568 1.00 0.00 N ATOM 882 CA THR A 58 -48.732 -23.160 2.055 1.00 0.00 C ATOM 883 C THR A 58 -50.111 -23.747 1.751 1.00 0.00 C ATOM 884 O THR A 58 -51.128 -23.142 2.032 1.00 0.00 O ATOM 885 CB THR A 58 -48.504 -23.181 3.569 1.00 0.00 C ATOM 886 OG1 THR A 58 -49.542 -22.454 4.210 1.00 0.00 O ATOM 887 CG2 THR A 58 -47.154 -22.543 3.895 1.00 0.00 C ATOM 0 H THR A 58 -49.285 -21.095 2.053 1.00 0.00 H new ATOM 0 HA THR A 58 -47.967 -23.751 1.552 1.00 0.00 H new ATOM 0 HB THR A 58 -48.508 -24.212 3.923 1.00 0.00 H new ATOM 0 HG1 THR A 58 -50.360 -22.511 3.674 1.00 0.00 H new ATOM 0 HG21 THR A 58 -46.995 -22.559 4.973 1.00 0.00 H new ATOM 0 HG22 THR A 58 -46.359 -23.102 3.402 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.144 -21.512 3.543 1.00 0.00 H new ATOM 895 N VAL A 59 -50.148 -24.933 1.197 1.00 0.00 N ATOM 896 CA VAL A 59 -51.459 -25.597 0.886 1.00 0.00 C ATOM 897 C VAL A 59 -51.421 -27.032 1.410 1.00 0.00 C ATOM 898 O VAL A 59 -50.553 -27.809 1.056 1.00 0.00 O ATOM 899 CB VAL A 59 -51.731 -25.584 -0.630 1.00 0.00 C ATOM 900 CG1 VAL A 59 -51.382 -24.208 -1.208 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.906 -26.664 -1.350 1.00 0.00 C ATOM 0 H VAL A 59 -49.323 -25.476 0.944 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.267 -25.050 1.372 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.789 -25.794 -0.786 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -51.576 -24.204 -2.281 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -51.993 -23.445 -0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -50.328 -23.995 -1.029 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -51.118 -26.632 -2.419 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.844 -26.481 -1.185 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -51.170 -27.646 -0.957 1.00 0.00 H new ATOM 911 N THR A 60 -52.352 -27.381 2.263 1.00 0.00 N ATOM 912 CA THR A 60 -52.390 -28.761 2.842 1.00 0.00 C ATOM 913 C THR A 60 -53.550 -29.553 2.233 1.00 0.00 C ATOM 914 O THR A 60 -54.694 -29.150 2.310 1.00 0.00 O ATOM 915 CB THR A 60 -52.593 -28.663 4.357 1.00 0.00 C ATOM 916 OG1 THR A 60 -53.851 -28.058 4.625 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.477 -27.819 4.971 1.00 0.00 C ATOM 0 H THR A 60 -53.096 -26.762 2.587 1.00 0.00 H new ATOM 0 HA THR A 60 -51.452 -29.269 2.620 1.00 0.00 H new ATOM 0 HB THR A 60 -52.569 -29.662 4.793 1.00 0.00 H new ATOM 0 HG1 THR A 60 -54.490 -28.309 3.926 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.624 -27.751 6.049 1.00 0.00 H new ATOM 0 HG22 THR A 60 -50.513 -28.284 4.765 1.00 0.00 H new ATOM 0 HG23 THR A 60 -51.497 -26.819 4.538 1.00 0.00 H new ATOM 925 N ASN A 61 -53.255 -30.682 1.634 1.00 0.00 N ATOM 926 CA ASN A 61 -54.333 -31.537 1.009 1.00 0.00 C ATOM 927 C ASN A 61 -54.442 -32.868 1.810 1.00 0.00 C ATOM 928 O ASN A 61 -53.451 -33.352 2.322 1.00 0.00 O ATOM 929 CB ASN A 61 -53.973 -31.811 -0.468 1.00 0.00 C ATOM 930 CG ASN A 61 -53.396 -30.538 -1.088 1.00 0.00 C ATOM 931 OD1 ASN A 61 -53.698 -29.445 -0.651 1.00 0.00 O ATOM 932 ND2 ASN A 61 -52.572 -30.633 -2.095 1.00 0.00 N ATOM 0 H ASN A 61 -52.310 -31.056 1.547 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.295 -31.025 1.040 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -53.249 -32.623 -0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -54.859 -32.129 -1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -52.181 -29.790 -2.516 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -52.319 -31.550 -2.462 1.00 0.00 H new ATOM 939 N ALA A 62 -55.626 -33.453 1.971 1.00 0.00 N ATOM 940 CA ALA A 62 -55.746 -34.708 2.783 1.00 0.00 C ATOM 941 C ALA A 62 -55.116 -35.919 2.081 1.00 0.00 C ATOM 942 O ALA A 62 -54.680 -36.850 2.729 1.00 0.00 O ATOM 943 CB ALA A 62 -57.227 -34.996 3.036 1.00 0.00 C ATOM 0 H ALA A 62 -56.501 -33.110 1.574 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.210 -34.550 3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.325 -35.907 3.626 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.672 -34.162 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.741 -35.124 2.083 1.00 0.00 H new ATOM 949 N ASP A 63 -55.075 -35.942 0.779 1.00 0.00 N ATOM 950 CA ASP A 63 -54.488 -37.124 0.083 1.00 0.00 C ATOM 951 C ASP A 63 -52.984 -37.195 0.359 1.00 0.00 C ATOM 952 O ASP A 63 -52.294 -38.070 -0.127 1.00 0.00 O ATOM 953 CB ASP A 63 -54.722 -36.993 -1.423 1.00 0.00 C ATOM 954 CG ASP A 63 -54.133 -38.209 -2.140 1.00 0.00 C ATOM 955 OD1 ASP A 63 -54.850 -39.183 -2.301 1.00 0.00 O ATOM 956 OD2 ASP A 63 -52.974 -38.147 -2.517 1.00 0.00 O ATOM 0 H ASP A 63 -55.419 -35.201 0.169 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.964 -38.032 0.452 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -55.789 -36.917 -1.630 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -54.259 -36.079 -1.795 1.00 0.00 H new ATOM 961 N GLY A 64 -52.472 -36.295 1.156 1.00 0.00 N ATOM 962 CA GLY A 64 -51.014 -36.321 1.491 1.00 0.00 C ATOM 963 C GLY A 64 -50.235 -35.364 0.578 1.00 0.00 C ATOM 964 O GLY A 64 -49.021 -35.327 0.617 1.00 0.00 O ATOM 0 H GLY A 64 -53.001 -35.540 1.592 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.869 -36.037 2.533 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.627 -37.334 1.380 1.00 0.00 H new ATOM 968 N ARG A 65 -50.909 -34.574 -0.230 1.00 0.00 N ATOM 969 CA ARG A 65 -50.178 -33.617 -1.115 1.00 0.00 C ATOM 970 C ARG A 65 -50.137 -32.255 -0.421 1.00 0.00 C ATOM 971 O ARG A 65 -51.142 -31.589 -0.289 1.00 0.00 O ATOM 972 CB ARG A 65 -50.910 -33.497 -2.461 1.00 0.00 C ATOM 973 CG ARG A 65 -50.619 -34.730 -3.338 1.00 0.00 C ATOM 974 CD ARG A 65 -49.335 -34.514 -4.149 1.00 0.00 C ATOM 975 NE ARG A 65 -49.496 -33.315 -5.019 1.00 0.00 N ATOM 976 CZ ARG A 65 -48.452 -32.770 -5.580 1.00 0.00 C ATOM 977 NH1 ARG A 65 -47.265 -33.277 -5.380 1.00 0.00 N ATOM 978 NH2 ARG A 65 -48.593 -31.718 -6.340 1.00 0.00 N ATOM 0 H ARG A 65 -51.926 -34.553 -0.312 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.164 -33.972 -1.299 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.983 -33.407 -2.293 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -50.591 -32.591 -2.977 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.516 -35.615 -2.710 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -51.457 -34.912 -4.011 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -48.486 -34.379 -3.478 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -49.124 -35.393 -4.758 1.00 0.00 H new ATOM 0 HE ARG A 65 -50.423 -32.920 -5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -47.155 -34.099 -4.786 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -46.448 -32.851 -5.818 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -49.520 -31.322 -6.495 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -47.776 -31.292 -6.778 1.00 0.00 H new ATOM 992 N THR A 66 -48.982 -31.843 0.037 1.00 0.00 N ATOM 993 CA THR A 66 -48.865 -30.530 0.742 1.00 0.00 C ATOM 994 C THR A 66 -47.642 -29.779 0.214 1.00 0.00 C ATOM 995 O THR A 66 -46.516 -30.159 0.461 1.00 0.00 O ATOM 996 CB THR A 66 -48.701 -30.787 2.240 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.389 -31.267 2.495 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.727 -31.827 2.696 1.00 0.00 C ATOM 0 H THR A 66 -48.109 -32.364 -0.048 1.00 0.00 H new ATOM 0 HA THR A 66 -49.759 -29.931 0.566 1.00 0.00 H new ATOM 0 HB THR A 66 -48.861 -29.859 2.789 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.900 -31.348 1.649 1.00 0.00 H new ATOM 0 HG21 THR A 66 -49.610 -32.010 3.764 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.733 -31.456 2.500 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.570 -32.757 2.149 1.00 0.00 H new ATOM 1006 N GLU A 67 -47.855 -28.723 -0.528 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.703 -27.953 -1.095 1.00 0.00 C ATOM 1008 C GLU A 67 -46.381 -26.749 -0.204 1.00 0.00 C ATOM 1009 O GLU A 67 -47.255 -25.998 0.180 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.077 -27.460 -2.497 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.479 -28.654 -3.365 1.00 0.00 C ATOM 1012 CD GLU A 67 -47.884 -28.160 -4.755 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -48.877 -27.457 -4.846 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -47.195 -28.493 -5.705 1.00 0.00 O ATOM 0 H GLU A 67 -48.777 -28.359 -0.767 1.00 0.00 H new ATOM 0 HA GLU A 67 -45.827 -28.600 -1.145 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -47.899 -26.747 -2.436 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.234 -26.936 -2.947 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.649 -29.356 -3.444 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.307 -29.191 -2.903 1.00 0.00 H new ATOM 1021 N THR A 68 -45.125 -26.561 0.122 1.00 0.00 N ATOM 1022 CA THR A 68 -44.720 -25.405 0.984 1.00 0.00 C ATOM 1023 C THR A 68 -43.967 -24.382 0.142 1.00 0.00 C ATOM 1024 O THR A 68 -42.825 -24.582 -0.225 1.00 0.00 O ATOM 1025 CB THR A 68 -43.808 -25.923 2.102 1.00 0.00 C ATOM 1026 OG1 THR A 68 -44.491 -26.930 2.835 1.00 0.00 O ATOM 1027 CG2 THR A 68 -43.423 -24.779 3.047 1.00 0.00 C ATOM 0 H THR A 68 -44.357 -27.163 -0.174 1.00 0.00 H new ATOM 0 HA THR A 68 -45.603 -24.932 1.414 1.00 0.00 H new ATOM 0 HB THR A 68 -42.902 -26.335 1.659 1.00 0.00 H new ATOM 0 HG1 THR A 68 -43.910 -27.265 3.550 1.00 0.00 H new ATOM 0 HG21 THR A 68 -42.775 -25.161 3.836 1.00 0.00 H new ATOM 0 HG22 THR A 68 -42.896 -24.006 2.487 1.00 0.00 H new ATOM 0 HG23 THR A 68 -44.324 -24.355 3.491 1.00 0.00 H new ATOM 1035 N THR A 69 -44.589 -23.268 -0.147 1.00 0.00 N ATOM 1036 CA THR A 69 -43.910 -22.209 -0.938 1.00 0.00 C ATOM 1037 C THR A 69 -43.300 -21.236 0.063 1.00 0.00 C ATOM 1038 O THR A 69 -43.185 -20.051 -0.173 1.00 0.00 O ATOM 1039 CB THR A 69 -44.937 -21.499 -1.826 1.00 0.00 C ATOM 1040 OG1 THR A 69 -45.777 -22.468 -2.436 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.219 -20.691 -2.911 1.00 0.00 C ATOM 0 H THR A 69 -45.545 -23.049 0.135 1.00 0.00 H new ATOM 0 HA THR A 69 -43.138 -22.623 -1.586 1.00 0.00 H new ATOM 0 HB THR A 69 -45.536 -20.823 -1.215 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.500 -22.708 -1.820 1.00 0.00 H new ATOM 0 HG21 THR A 69 -44.956 -20.189 -3.538 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.573 -19.947 -2.444 1.00 0.00 H new ATOM 0 HG23 THR A 69 -43.616 -21.361 -3.524 1.00 0.00 H new ATOM 1049 N LYS A 70 -42.900 -21.765 1.185 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.267 -20.900 2.240 1.00 0.00 C ATOM 1051 C LYS A 70 -40.858 -20.527 1.784 1.00 0.00 C ATOM 1052 O LYS A 70 -39.876 -20.969 2.348 1.00 0.00 O ATOM 1053 CB LYS A 70 -42.181 -21.612 3.606 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.732 -20.599 4.662 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.723 -21.262 6.040 1.00 0.00 C ATOM 1056 CE LYS A 70 -41.266 -20.249 7.091 1.00 0.00 C ATOM 1057 NZ LYS A 70 -39.984 -19.623 6.654 1.00 0.00 N ATOM 0 H LYS A 70 -42.980 -22.753 1.424 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.890 -20.015 2.368 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -43.150 -22.032 3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -41.476 -22.442 3.555 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -40.737 -20.225 4.421 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -42.403 -19.740 4.665 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -42.719 -21.631 6.284 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -41.056 -22.124 6.036 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -42.029 -19.483 7.229 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -41.132 -20.743 8.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -39.543 -19.135 7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -39.340 -20.360 6.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.173 -18.937 5.896 1.00 0.00 H new ATOM 1071 N GLU A 71 -40.753 -19.714 0.759 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.409 -19.301 0.243 1.00 0.00 C ATOM 1073 C GLU A 71 -39.143 -17.842 0.615 1.00 0.00 C ATOM 1074 O GLU A 71 -40.048 -17.033 0.675 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.391 -19.442 -1.281 1.00 0.00 C ATOM 1076 CG GLU A 71 -39.750 -20.878 -1.668 1.00 0.00 C ATOM 1077 CD GLU A 71 -39.799 -20.998 -3.192 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -40.535 -20.243 -3.803 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -39.097 -21.844 -3.722 1.00 0.00 O ATOM 0 H GLU A 71 -41.546 -19.317 0.255 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.640 -19.935 0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.100 -18.746 -1.729 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -38.405 -19.186 -1.668 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.013 -21.571 -1.261 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -40.714 -21.151 -1.240 1.00 0.00 H new ATOM 1086 N VAL A 72 -37.900 -17.496 0.856 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.545 -16.092 1.214 1.00 0.00 C ATOM 1088 C VAL A 72 -36.426 -15.634 0.286 1.00 0.00 C ATOM 1089 O VAL A 72 -35.401 -16.280 0.185 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.057 -16.044 2.663 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.819 -14.591 3.076 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -38.113 -16.668 3.577 1.00 0.00 C ATOM 0 H VAL A 72 -37.109 -18.138 0.818 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.414 -15.442 1.109 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.125 -16.602 2.750 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -36.471 -14.559 4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.066 -14.147 2.425 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -37.750 -14.031 2.989 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -37.766 -16.634 4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -39.046 -16.111 3.489 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -38.281 -17.704 3.284 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.602 -14.528 -0.391 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.533 -14.026 -1.312 1.00 0.00 C ATOM 1104 C VAL A 73 -35.230 -12.572 -0.987 1.00 0.00 C ATOM 1105 O VAL A 73 -36.059 -11.690 -1.121 1.00 0.00 O ATOM 1106 CB VAL A 73 -35.986 -14.119 -2.764 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.802 -13.806 -3.684 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.510 -15.532 -3.068 1.00 0.00 C ATOM 0 H VAL A 73 -37.440 -13.949 -0.347 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.643 -14.640 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.788 -13.400 -2.934 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.122 -13.872 -4.724 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.438 -12.799 -3.479 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.002 -14.524 -3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -36.830 -15.585 -4.108 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.717 -16.259 -2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.355 -15.755 -2.416 1.00 0.00 H new ATOM 1118 N LYS A 74 -34.040 -12.333 -0.558 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.621 -10.947 -0.202 1.00 0.00 C ATOM 1120 C LYS A 74 -33.343 -10.151 -1.479 1.00 0.00 C ATOM 1121 O LYS A 74 -32.390 -9.404 -1.560 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.350 -11.003 0.649 1.00 0.00 C ATOM 1123 CG LYS A 74 -31.331 -11.928 -0.018 1.00 0.00 C ATOM 1124 CD LYS A 74 -29.956 -11.726 0.625 1.00 0.00 C ATOM 1125 CE LYS A 74 -30.055 -11.956 2.134 1.00 0.00 C ATOM 1126 NZ LYS A 74 -30.923 -13.138 2.402 1.00 0.00 N ATOM 0 H LYS A 74 -33.319 -13.044 -0.433 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.417 -10.461 0.362 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.931 -10.003 0.762 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -32.585 -11.365 1.650 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -31.644 -12.967 0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -31.279 -11.718 -1.086 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -29.234 -12.417 0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -29.594 -10.718 0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -29.062 -12.118 2.554 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -30.466 -11.072 2.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -30.671 -13.553 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -31.919 -12.841 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.785 -13.847 1.653 1.00 0.00 H new