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 Set 1.1: A 68 THR OG1 : rot 47:sc= -0.0154! USER MOD Set 1.2: A 70 LYS NZ :NH3+ -132:sc= -0.436 (180deg=-0.165) USER MOD Single : A 50 SER OG : rot -128:sc= 0.737 USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -132:sc= -1.33! USER MOD Single : A 53 LYS NZ :NH3+ 160:sc= -0.112 (180deg=-0.871) USER MOD Single : A 56 THR OG1 : rot 24:sc= 0.985 USER MOD Single : A 57 LYS NZ :NH3+ -165:sc= -1.86 (180deg=-2.4) 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= -0.484 K(o=-0.48,f=-4.9!) USER MOD Single : A 66 THR OG1 : rot 33:sc= 0.837 USER MOD Single : A 69 THR OG1 : rot 74:sc= 0.102 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 732 N ARG A 49 -44.293 -9.126 1.231 1.00 0.00 N ATOM 733 CA ARG A 49 -43.607 -7.950 1.848 1.00 0.00 C ATOM 734 C ARG A 49 -42.936 -7.115 0.755 1.00 0.00 C ATOM 735 O ARG A 49 -42.161 -7.617 -0.035 1.00 0.00 O ATOM 736 CB ARG A 49 -42.545 -8.442 2.833 1.00 0.00 C ATOM 737 CG ARG A 49 -43.228 -9.060 4.055 1.00 0.00 C ATOM 738 CD ARG A 49 -42.176 -9.392 5.116 1.00 0.00 C ATOM 739 NE ARG A 49 -42.855 -9.831 6.368 1.00 0.00 N ATOM 740 CZ ARG A 49 -42.177 -10.444 7.298 1.00 0.00 C ATOM 741 NH1 ARG A 49 -40.903 -10.674 7.132 1.00 0.00 N ATOM 742 NH2 ARG A 49 -42.772 -10.829 8.395 1.00 0.00 N ATOM 0 HA ARG A 49 -44.340 -7.338 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -41.901 -9.178 2.352 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -41.907 -7.613 3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -43.964 -8.367 4.462 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -43.766 -9.963 3.766 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -41.514 -10.178 4.754 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -41.555 -8.518 5.314 1.00 0.00 H new ATOM 0 HE ARG A 49 -43.851 -9.652 6.497 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -40.438 -10.374 6.275 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -40.372 -11.153 7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -43.768 -10.650 8.525 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -42.241 -11.308 9.122 1.00 0.00 H new ATOM 756 N SER A 50 -43.227 -5.842 0.703 1.00 0.00 N ATOM 757 CA SER A 50 -42.606 -4.974 -0.338 1.00 0.00 C ATOM 758 C SER A 50 -41.083 -5.015 -0.195 1.00 0.00 C ATOM 759 O SER A 50 -40.526 -5.951 0.344 1.00 0.00 O ATOM 760 CB SER A 50 -43.095 -3.536 -0.160 1.00 0.00 C ATOM 761 OG SER A 50 -42.505 -2.713 -1.158 1.00 0.00 O ATOM 0 H SER A 50 -43.869 -5.366 1.337 1.00 0.00 H new ATOM 0 HA SER A 50 -42.888 -5.335 -1.327 1.00 0.00 H new ATOM 0 HB2 SER A 50 -44.182 -3.497 -0.236 1.00 0.00 H new ATOM 0 HB3 SER A 50 -42.831 -3.170 0.832 1.00 0.00 H new ATOM 0 HG SER A 50 -42.085 -1.935 -0.734 1.00 0.00 H new ATOM 767 N CYS A 51 -40.401 -4.008 -0.673 1.00 0.00 N ATOM 768 CA CYS A 51 -38.915 -4.001 -0.561 1.00 0.00 C ATOM 769 C CYS A 51 -38.374 -5.339 -1.091 1.00 0.00 C ATOM 770 O CYS A 51 -38.565 -5.670 -2.245 1.00 0.00 O ATOM 771 CB CYS A 51 -38.527 -3.787 0.910 1.00 0.00 C ATOM 772 SG CYS A 51 -36.845 -3.118 1.019 1.00 0.00 S ATOM 0 H CYS A 51 -40.807 -3.194 -1.134 1.00 0.00 H new ATOM 0 HA CYS A 51 -38.484 -3.193 -1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -39.231 -3.103 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -38.587 -4.731 1.451 1.00 0.00 H new ATOM 0 HG CYS A 51 -36.529 -2.939 2.267 1.00 0.00 H new ATOM 777 N SER A 52 -37.715 -6.117 -0.274 1.00 0.00 N ATOM 778 CA SER A 52 -37.193 -7.423 -0.763 1.00 0.00 C ATOM 779 C SER A 52 -38.356 -8.248 -1.314 1.00 0.00 C ATOM 780 O SER A 52 -39.441 -7.740 -1.521 1.00 0.00 O ATOM 781 CB SER A 52 -36.537 -8.175 0.395 1.00 0.00 C ATOM 782 OG SER A 52 -36.230 -9.499 -0.018 1.00 0.00 O ATOM 0 H SER A 52 -37.517 -5.905 0.704 1.00 0.00 H new ATOM 0 HA SER A 52 -36.455 -7.256 -1.548 1.00 0.00 H new ATOM 0 HB2 SER A 52 -35.629 -7.660 0.710 1.00 0.00 H new ATOM 0 HB3 SER A 52 -37.206 -8.196 1.255 1.00 0.00 H new ATOM 0 HG SER A 52 -36.547 -10.134 0.658 1.00 0.00 H new ATOM 788 N LYS A 53 -38.142 -9.520 -1.552 1.00 0.00 N ATOM 789 CA LYS A 53 -39.236 -10.393 -2.091 1.00 0.00 C ATOM 790 C LYS A 53 -39.402 -11.615 -1.190 1.00 0.00 C ATOM 791 O LYS A 53 -38.616 -12.541 -1.235 1.00 0.00 O ATOM 792 CB LYS A 53 -38.862 -10.853 -3.502 1.00 0.00 C ATOM 793 CG LYS A 53 -38.871 -9.651 -4.449 1.00 0.00 C ATOM 794 CD LYS A 53 -38.565 -10.121 -5.871 1.00 0.00 C ATOM 795 CE LYS A 53 -38.672 -8.937 -6.834 1.00 0.00 C ATOM 796 NZ LYS A 53 -37.934 -7.770 -6.273 1.00 0.00 N ATOM 0 H LYS A 53 -37.253 -9.994 -1.396 1.00 0.00 H new ATOM 0 HA LYS A 53 -40.171 -9.833 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -37.876 -11.317 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -39.567 -11.608 -3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -39.843 -9.158 -4.419 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -38.131 -8.917 -4.130 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -37.564 -10.551 -5.916 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -39.262 -10.906 -6.164 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -38.260 -9.207 -7.806 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -39.719 -8.677 -6.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -37.713 -7.099 -7.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -38.523 -7.298 -5.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -37.050 -8.097 -5.833 1.00 0.00 H new ATOM 810 N VAL A 54 -40.427 -11.624 -0.373 1.00 0.00 N ATOM 811 CA VAL A 54 -40.673 -12.784 0.542 1.00 0.00 C ATOM 812 C VAL A 54 -42.112 -13.271 0.361 1.00 0.00 C ATOM 813 O VAL A 54 -43.057 -12.559 0.640 1.00 0.00 O ATOM 814 CB VAL A 54 -40.470 -12.336 1.990 1.00 0.00 C ATOM 815 CG1 VAL A 54 -40.662 -13.529 2.927 1.00 0.00 C ATOM 816 CG2 VAL A 54 -39.053 -11.782 2.159 1.00 0.00 C ATOM 0 H VAL A 54 -41.110 -10.870 -0.300 1.00 0.00 H new ATOM 0 HA VAL A 54 -39.979 -13.591 0.307 1.00 0.00 H new ATOM 0 HB VAL A 54 -41.197 -11.561 2.234 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -40.517 -13.208 3.959 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -41.670 -13.926 2.809 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -39.936 -14.304 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -38.908 -11.463 3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -38.327 -12.558 1.914 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -38.913 -10.931 1.493 1.00 0.00 H new ATOM 826 N ILE A 55 -42.281 -14.483 -0.105 1.00 0.00 N ATOM 827 CA ILE A 55 -43.654 -15.046 -0.311 1.00 0.00 C ATOM 828 C ILE A 55 -43.751 -16.413 0.371 1.00 0.00 C ATOM 829 O ILE A 55 -42.957 -17.301 0.119 1.00 0.00 O ATOM 830 CB ILE A 55 -43.919 -15.204 -1.811 1.00 0.00 C ATOM 831 CG1 ILE A 55 -45.307 -15.819 -2.017 1.00 0.00 C ATOM 832 CG2 ILE A 55 -42.855 -16.115 -2.437 1.00 0.00 C ATOM 833 CD1 ILE A 55 -45.695 -15.724 -3.494 1.00 0.00 C ATOM 0 H ILE A 55 -41.519 -15.114 -0.354 1.00 0.00 H new ATOM 0 HA ILE A 55 -44.394 -14.371 0.120 1.00 0.00 H new ATOM 0 HB ILE A 55 -43.876 -14.226 -2.290 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -45.306 -16.861 -1.697 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -46.042 -15.298 -1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -43.050 -16.223 -3.504 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -41.868 -15.676 -2.291 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -42.890 -17.095 -1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -46.683 -16.162 -3.640 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -45.713 -14.678 -3.799 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -44.966 -16.265 -4.097 1.00 0.00 H new ATOM 845 N THR A 56 -44.719 -16.588 1.237 1.00 0.00 N ATOM 846 CA THR A 56 -44.885 -17.897 1.948 1.00 0.00 C ATOM 847 C THR A 56 -46.324 -18.383 1.783 1.00 0.00 C ATOM 848 O THR A 56 -47.248 -17.798 2.314 1.00 0.00 O ATOM 849 CB THR A 56 -44.584 -17.704 3.437 1.00 0.00 C ATOM 850 OG1 THR A 56 -45.503 -16.769 3.985 1.00 0.00 O ATOM 851 CG2 THR A 56 -43.158 -17.180 3.607 1.00 0.00 C ATOM 0 H THR A 56 -45.406 -15.876 1.484 1.00 0.00 H new ATOM 0 HA THR A 56 -44.200 -18.633 1.527 1.00 0.00 H new ATOM 0 HB THR A 56 -44.682 -18.658 3.955 1.00 0.00 H new ATOM 0 HG1 THR A 56 -46.314 -16.747 3.435 1.00 0.00 H new ATOM 0 HG21 THR A 56 -42.945 -17.043 4.667 1.00 0.00 H new ATOM 0 HG22 THR A 56 -42.454 -17.897 3.185 1.00 0.00 H new ATOM 0 HG23 THR A 56 -43.057 -16.226 3.090 1.00 0.00 H new ATOM 859 N LYS A 57 -46.514 -19.471 1.074 1.00 0.00 N ATOM 860 CA LYS A 57 -47.912 -20.039 0.896 1.00 0.00 C ATOM 861 C LYS A 57 -47.899 -21.517 1.288 1.00 0.00 C ATOM 862 O LYS A 57 -47.275 -22.332 0.638 1.00 0.00 O ATOM 863 CB LYS A 57 -48.437 -19.887 -0.561 1.00 0.00 C ATOM 864 CG LYS A 57 -49.968 -19.966 -0.560 1.00 0.00 C ATOM 865 CD LYS A 57 -50.473 -20.070 -2.001 1.00 0.00 C ATOM 866 CE LYS A 57 -52.003 -20.070 -2.008 1.00 0.00 C ATOM 867 NZ LYS A 57 -52.502 -21.196 -1.169 1.00 0.00 N ATOM 0 H LYS A 57 -45.773 -19.996 0.609 1.00 0.00 H new ATOM 0 HA LYS A 57 -48.587 -19.474 1.539 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -48.111 -18.935 -0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -48.022 -20.672 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -50.298 -20.831 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -50.388 -19.083 -0.079 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -50.096 -19.234 -2.591 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -50.097 -20.982 -2.464 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -52.379 -19.122 -1.624 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -52.373 -20.171 -3.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -53.510 -21.358 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -51.962 -22.058 -1.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -52.383 -20.959 -0.163 1.00 0.00 H new ATOM 881 N THR A 58 -48.584 -21.867 2.349 1.00 0.00 N ATOM 882 CA THR A 58 -48.621 -23.294 2.802 1.00 0.00 C ATOM 883 C THR A 58 -50.009 -23.878 2.532 1.00 0.00 C ATOM 884 O THR A 58 -51.009 -23.351 2.977 1.00 0.00 O ATOM 885 CB THR A 58 -48.336 -23.351 4.305 1.00 0.00 C ATOM 886 OG1 THR A 58 -47.033 -22.845 4.559 1.00 0.00 O ATOM 887 CG2 THR A 58 -48.427 -24.798 4.792 1.00 0.00 C ATOM 0 H THR A 58 -49.123 -21.221 2.925 1.00 0.00 H new ATOM 0 HA THR A 58 -47.870 -23.869 2.260 1.00 0.00 H new ATOM 0 HB THR A 58 -49.071 -22.746 4.836 1.00 0.00 H new ATOM 0 HG1 THR A 58 -46.850 -22.880 5.521 1.00 0.00 H new ATOM 0 HG21 THR A 58 -48.224 -24.835 5.862 1.00 0.00 H new ATOM 0 HG22 THR A 58 -49.428 -25.185 4.599 1.00 0.00 H new ATOM 0 HG23 THR A 58 -47.695 -25.407 4.262 1.00 0.00 H new ATOM 895 N VAL A 59 -50.074 -24.978 1.820 1.00 0.00 N ATOM 896 CA VAL A 59 -51.398 -25.627 1.531 1.00 0.00 C ATOM 897 C VAL A 59 -51.293 -27.127 1.818 1.00 0.00 C ATOM 898 O VAL A 59 -50.496 -27.829 1.231 1.00 0.00 O ATOM 899 CB VAL A 59 -51.821 -25.401 0.069 1.00 0.00 C ATOM 900 CG1 VAL A 59 -52.354 -23.975 -0.093 1.00 0.00 C ATOM 901 CG2 VAL A 59 -50.639 -25.604 -0.889 1.00 0.00 C ATOM 0 H VAL A 59 -49.266 -25.458 1.424 1.00 0.00 H new ATOM 0 HA VAL A 59 -52.156 -25.176 2.172 1.00 0.00 H new ATOM 0 HB VAL A 59 -52.596 -26.127 -0.176 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -52.654 -23.814 -1.129 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -53.215 -23.832 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -51.574 -23.262 0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -50.969 -25.437 -1.914 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -49.846 -24.897 -0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -50.261 -26.622 -0.790 1.00 0.00 H new ATOM 911 N THR A 60 -52.098 -27.612 2.729 1.00 0.00 N ATOM 912 CA THR A 60 -52.077 -29.066 3.094 1.00 0.00 C ATOM 913 C THR A 60 -53.353 -29.743 2.586 1.00 0.00 C ATOM 914 O THR A 60 -54.440 -29.226 2.758 1.00 0.00 O ATOM 915 CB THR A 60 -52.010 -29.198 4.618 1.00 0.00 C ATOM 916 OG1 THR A 60 -50.877 -28.490 5.102 1.00 0.00 O ATOM 917 CG2 THR A 60 -51.897 -30.672 5.005 1.00 0.00 C ATOM 0 H THR A 60 -52.780 -27.055 3.244 1.00 0.00 H new ATOM 0 HA THR A 60 -51.208 -29.543 2.640 1.00 0.00 H new ATOM 0 HB THR A 60 -52.916 -28.782 5.058 1.00 0.00 H new ATOM 0 HG1 THR A 60 -50.833 -28.571 6.078 1.00 0.00 H new ATOM 0 HG21 THR A 60 -51.850 -30.761 6.090 1.00 0.00 H new ATOM 0 HG22 THR A 60 -52.768 -31.213 4.634 1.00 0.00 H new ATOM 0 HG23 THR A 60 -50.993 -31.095 4.567 1.00 0.00 H new ATOM 925 N ASN A 61 -53.234 -30.901 1.970 1.00 0.00 N ATOM 926 CA ASN A 61 -54.460 -31.629 1.455 1.00 0.00 C ATOM 927 C ASN A 61 -54.461 -33.078 1.997 1.00 0.00 C ATOM 928 O ASN A 61 -53.455 -33.558 2.481 1.00 0.00 O ATOM 929 CB ASN A 61 -54.479 -31.639 -0.090 1.00 0.00 C ATOM 930 CG ASN A 61 -55.893 -31.962 -0.578 1.00 0.00 C ATOM 931 OD1 ASN A 61 -56.311 -33.104 -0.554 1.00 0.00 O ATOM 932 ND2 ASN A 61 -56.653 -30.998 -1.022 1.00 0.00 N ATOM 0 H ASN A 61 -52.348 -31.377 1.799 1.00 0.00 H new ATOM 0 HA ASN A 61 -55.353 -31.110 1.803 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -54.162 -30.670 -0.475 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -53.774 -32.379 -0.469 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -57.597 -31.202 -1.349 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -56.302 -30.040 -1.042 1.00 0.00 H new ATOM 939 N ALA A 62 -55.589 -33.768 1.970 1.00 0.00 N ATOM 940 CA ALA A 62 -55.647 -35.154 2.535 1.00 0.00 C ATOM 941 C ALA A 62 -54.899 -36.178 1.666 1.00 0.00 C ATOM 942 O ALA A 62 -54.352 -37.135 2.177 1.00 0.00 O ATOM 943 CB ALA A 62 -57.111 -35.580 2.654 1.00 0.00 C ATOM 0 H ALA A 62 -56.467 -33.425 1.580 1.00 0.00 H new ATOM 0 HA ALA A 62 -55.160 -35.132 3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -57.164 -36.588 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -57.638 -34.891 3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -57.576 -35.565 1.668 1.00 0.00 H new ATOM 949 N ASP A 63 -54.883 -36.021 0.372 1.00 0.00 N ATOM 950 CA ASP A 63 -54.187 -37.029 -0.482 1.00 0.00 C ATOM 951 C ASP A 63 -52.678 -36.936 -0.267 1.00 0.00 C ATOM 952 O ASP A 63 -51.902 -37.579 -0.947 1.00 0.00 O ATOM 953 CB ASP A 63 -54.506 -36.756 -1.953 1.00 0.00 C ATOM 954 CG ASP A 63 -56.021 -36.656 -2.137 1.00 0.00 C ATOM 955 OD1 ASP A 63 -56.720 -37.509 -1.615 1.00 0.00 O ATOM 956 OD2 ASP A 63 -56.458 -35.726 -2.797 1.00 0.00 O ATOM 0 H ASP A 63 -55.317 -35.246 -0.130 1.00 0.00 H new ATOM 0 HA ASP A 63 -54.529 -38.028 -0.210 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -54.028 -35.830 -2.274 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -54.105 -37.555 -2.577 1.00 0.00 H new ATOM 961 N GLY A 64 -52.256 -36.150 0.680 1.00 0.00 N ATOM 962 CA GLY A 64 -50.795 -36.021 0.952 1.00 0.00 C ATOM 963 C GLY A 64 -50.196 -34.922 0.068 1.00 0.00 C ATOM 964 O GLY A 64 -49.001 -34.700 0.078 1.00 0.00 O ATOM 0 H GLY A 64 -52.859 -35.588 1.281 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -50.631 -35.784 2.003 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -50.295 -36.970 0.757 1.00 0.00 H new ATOM 968 N ARG A 65 -51.004 -34.211 -0.685 1.00 0.00 N ATOM 969 CA ARG A 65 -50.445 -33.122 -1.530 1.00 0.00 C ATOM 970 C ARG A 65 -50.249 -31.896 -0.644 1.00 0.00 C ATOM 971 O ARG A 65 -51.173 -31.143 -0.399 1.00 0.00 O ATOM 972 CB ARG A 65 -51.413 -32.792 -2.669 1.00 0.00 C ATOM 973 CG ARG A 65 -50.752 -31.790 -3.628 1.00 0.00 C ATOM 974 CD ARG A 65 -51.642 -31.552 -4.875 1.00 0.00 C ATOM 975 NE ARG A 65 -51.812 -30.079 -5.125 1.00 0.00 N ATOM 976 CZ ARG A 65 -52.271 -29.274 -4.202 1.00 0.00 C ATOM 977 NH1 ARG A 65 -52.680 -29.746 -3.057 1.00 0.00 N ATOM 978 NH2 ARG A 65 -52.345 -27.992 -4.438 1.00 0.00 N ATOM 0 H ARG A 65 -52.014 -34.340 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 65 -49.496 -33.432 -1.967 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -51.684 -33.701 -3.206 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -52.335 -32.373 -2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -50.581 -30.845 -3.112 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -49.777 -32.165 -3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -51.191 -32.026 -5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -52.617 -32.017 -4.728 1.00 0.00 H new ATOM 0 HE ARG A 65 -51.563 -29.698 -6.038 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -52.643 -30.749 -2.876 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -53.037 -29.112 -2.342 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -52.045 -27.621 -5.340 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -52.702 -27.361 -3.721 1.00 0.00 H new ATOM 992 N THR A 66 -49.054 -31.700 -0.147 1.00 0.00 N ATOM 993 CA THR A 66 -48.772 -30.538 0.748 1.00 0.00 C ATOM 994 C THR A 66 -47.655 -29.695 0.139 1.00 0.00 C ATOM 995 O THR A 66 -46.486 -29.977 0.316 1.00 0.00 O ATOM 996 CB THR A 66 -48.333 -31.059 2.118 1.00 0.00 C ATOM 997 OG1 THR A 66 -47.007 -31.563 2.028 1.00 0.00 O ATOM 998 CG2 THR A 66 -49.279 -32.177 2.562 1.00 0.00 C ATOM 0 H THR A 66 -48.252 -32.304 -0.326 1.00 0.00 H new ATOM 0 HA THR A 66 -49.668 -29.927 0.859 1.00 0.00 H new ATOM 0 HB THR A 66 -48.363 -30.248 2.846 1.00 0.00 H new ATOM 0 HG1 THR A 66 -46.503 -31.042 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 66 -48.969 -32.550 3.538 1.00 0.00 H new ATOM 0 HG22 THR A 66 -50.295 -31.789 2.628 1.00 0.00 H new ATOM 0 HG23 THR A 66 -49.248 -32.990 1.836 1.00 0.00 H new ATOM 1006 N GLU A 67 -48.001 -28.671 -0.594 1.00 0.00 N ATOM 1007 CA GLU A 67 -46.955 -27.819 -1.234 1.00 0.00 C ATOM 1008 C GLU A 67 -46.648 -26.615 -0.342 1.00 0.00 C ATOM 1009 O GLU A 67 -47.510 -25.809 -0.053 1.00 0.00 O ATOM 1010 CB GLU A 67 -47.464 -27.324 -2.589 1.00 0.00 C ATOM 1011 CG GLU A 67 -47.785 -28.522 -3.483 1.00 0.00 C ATOM 1012 CD GLU A 67 -48.275 -28.026 -4.845 1.00 0.00 C ATOM 1013 OE1 GLU A 67 -49.425 -27.630 -4.930 1.00 0.00 O ATOM 1014 OE2 GLU A 67 -47.491 -28.050 -5.780 1.00 0.00 O ATOM 0 H GLU A 67 -48.963 -28.387 -0.778 1.00 0.00 H new ATOM 0 HA GLU A 67 -46.048 -28.408 -1.371 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -48.354 -26.710 -2.453 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -46.712 -26.694 -3.064 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -46.899 -29.144 -3.608 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -48.548 -29.145 -3.015 1.00 0.00 H new ATOM 1021 N THR A 68 -45.422 -26.487 0.095 1.00 0.00 N ATOM 1022 CA THR A 68 -45.041 -25.341 0.967 1.00 0.00 C ATOM 1023 C THR A 68 -44.296 -24.297 0.144 1.00 0.00 C ATOM 1024 O THR A 68 -43.158 -24.487 -0.236 1.00 0.00 O ATOM 1025 CB THR A 68 -44.130 -25.860 2.076 1.00 0.00 C ATOM 1026 OG1 THR A 68 -43.038 -26.563 1.500 1.00 0.00 O ATOM 1027 CG2 THR A 68 -44.917 -26.796 2.995 1.00 0.00 C ATOM 0 H THR A 68 -44.663 -27.134 -0.118 1.00 0.00 H new ATOM 0 HA THR A 68 -45.933 -24.885 1.396 1.00 0.00 H new ATOM 0 HB THR A 68 -43.754 -25.019 2.659 1.00 0.00 H new ATOM 0 HG1 THR A 68 -42.658 -26.034 0.768 1.00 0.00 H new ATOM 0 HG21 THR A 68 -44.263 -27.164 3.785 1.00 0.00 H new ATOM 0 HG22 THR A 68 -45.752 -26.253 3.438 1.00 0.00 H new ATOM 0 HG23 THR A 68 -45.298 -27.638 2.417 1.00 0.00 H new ATOM 1035 N THR A 69 -44.923 -23.180 -0.113 1.00 0.00 N ATOM 1036 CA THR A 69 -44.245 -22.106 -0.886 1.00 0.00 C ATOM 1037 C THR A 69 -43.484 -21.236 0.108 1.00 0.00 C ATOM 1038 O THR A 69 -43.321 -20.049 -0.079 1.00 0.00 O ATOM 1039 CB THR A 69 -45.286 -21.266 -1.639 1.00 0.00 C ATOM 1040 OG1 THR A 69 -46.285 -22.123 -2.172 1.00 0.00 O ATOM 1041 CG2 THR A 69 -44.609 -20.500 -2.779 1.00 0.00 C ATOM 0 H THR A 69 -45.876 -22.967 0.181 1.00 0.00 H new ATOM 0 HA THR A 69 -43.561 -22.532 -1.620 1.00 0.00 H new ATOM 0 HB THR A 69 -45.742 -20.554 -0.951 1.00 0.00 H new ATOM 0 HG1 THR A 69 -46.862 -22.443 -1.447 1.00 0.00 H new ATOM 0 HG21 THR A 69 -45.353 -19.906 -3.310 1.00 0.00 H new ATOM 0 HG22 THR A 69 -43.843 -19.842 -2.370 1.00 0.00 H new ATOM 0 HG23 THR A 69 -44.149 -21.207 -3.470 1.00 0.00 H new ATOM 1049 N LYS A 70 -43.026 -21.844 1.172 1.00 0.00 N ATOM 1050 CA LYS A 70 -42.260 -21.081 2.211 1.00 0.00 C ATOM 1051 C LYS A 70 -40.948 -20.579 1.600 1.00 0.00 C ATOM 1052 O LYS A 70 -39.873 -20.863 2.090 1.00 0.00 O ATOM 1053 CB LYS A 70 -41.945 -21.979 3.418 1.00 0.00 C ATOM 1054 CG LYS A 70 -41.308 -23.291 2.948 1.00 0.00 C ATOM 1055 CD LYS A 70 -41.224 -24.265 4.125 1.00 0.00 C ATOM 1056 CE LYS A 70 -40.301 -25.430 3.762 1.00 0.00 C ATOM 1057 NZ LYS A 70 -40.871 -26.175 2.604 1.00 0.00 N ATOM 0 H LYS A 70 -43.148 -22.837 1.369 1.00 0.00 H new ATOM 0 HA LYS A 70 -42.865 -20.239 2.548 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -41.269 -21.462 4.099 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -42.859 -22.188 3.973 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -41.899 -23.727 2.142 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -40.312 -23.102 2.547 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -40.847 -23.751 5.009 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -42.218 -24.639 4.373 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -39.307 -25.057 3.514 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -40.187 -26.097 4.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -40.861 -27.195 2.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -41.850 -25.865 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -40.301 -25.986 1.755 1.00 0.00 H new ATOM 1071 N GLU A 71 -41.023 -19.833 0.528 1.00 0.00 N ATOM 1072 CA GLU A 71 -39.779 -19.318 -0.122 1.00 0.00 C ATOM 1073 C GLU A 71 -39.455 -17.921 0.406 1.00 0.00 C ATOM 1074 O GLU A 71 -40.321 -17.074 0.521 1.00 0.00 O ATOM 1075 CB GLU A 71 -39.994 -19.246 -1.636 1.00 0.00 C ATOM 1076 CG GLU A 71 -40.441 -20.613 -2.157 1.00 0.00 C ATOM 1077 CD GLU A 71 -40.727 -20.518 -3.656 1.00 0.00 C ATOM 1078 OE1 GLU A 71 -41.089 -19.442 -4.104 1.00 0.00 O ATOM 1079 OE2 GLU A 71 -40.579 -21.523 -4.333 1.00 0.00 O ATOM 0 H GLU A 71 -41.893 -19.557 0.073 1.00 0.00 H new ATOM 0 HA GLU A 71 -38.951 -19.989 0.105 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -40.746 -18.493 -1.871 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -39.072 -18.941 -2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -39.666 -21.357 -1.970 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -41.334 -20.943 -1.626 1.00 0.00 H new ATOM 1086 N VAL A 72 -38.206 -17.670 0.714 1.00 0.00 N ATOM 1087 CA VAL A 72 -37.789 -16.331 1.221 1.00 0.00 C ATOM 1088 C VAL A 72 -36.619 -15.849 0.372 1.00 0.00 C ATOM 1089 O VAL A 72 -35.653 -16.561 0.186 1.00 0.00 O ATOM 1090 CB VAL A 72 -37.344 -16.455 2.680 1.00 0.00 C ATOM 1091 CG1 VAL A 72 -36.985 -15.072 3.225 1.00 0.00 C ATOM 1092 CG2 VAL A 72 -38.483 -17.050 3.512 1.00 0.00 C ATOM 0 H VAL A 72 -37.449 -18.348 0.633 1.00 0.00 H new ATOM 0 HA VAL A 72 -38.618 -15.626 1.161 1.00 0.00 H new ATOM 0 HB VAL A 72 -36.472 -17.106 2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -36.668 -15.161 4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -36.174 -14.647 2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -37.857 -14.420 3.166 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -38.167 -17.139 4.551 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -39.355 -16.399 3.452 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -38.739 -18.036 3.125 1.00 0.00 H new ATOM 1102 N VAL A 73 -36.690 -14.648 -0.142 1.00 0.00 N ATOM 1103 CA VAL A 73 -35.566 -14.119 -0.979 1.00 0.00 C ATOM 1104 C VAL A 73 -35.152 -12.753 -0.456 1.00 0.00 C ATOM 1105 O VAL A 73 -35.906 -11.800 -0.479 1.00 0.00 O ATOM 1106 CB VAL A 73 -36.000 -13.974 -2.435 1.00 0.00 C ATOM 1107 CG1 VAL A 73 -34.771 -13.672 -3.299 1.00 0.00 C ATOM 1108 CG2 VAL A 73 -36.663 -15.271 -2.924 1.00 0.00 C ATOM 0 H VAL A 73 -37.476 -14.010 -0.020 1.00 0.00 H new ATOM 0 HA VAL A 73 -34.732 -14.819 -0.923 1.00 0.00 H new ATOM 0 HB VAL A 73 -36.719 -13.159 -2.514 1.00 0.00 H new ATOM 0 HG11 VAL A 73 -35.075 -13.567 -4.340 1.00 0.00 H new ATOM 0 HG12 VAL A 73 -34.308 -12.745 -2.961 1.00 0.00 H new ATOM 0 HG13 VAL A 73 -34.055 -14.489 -3.211 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -36.968 -15.154 -3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 73 -35.954 -16.095 -2.844 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -37.539 -15.486 -2.311 1.00 0.00 H new ATOM 1118 N LYS A 74 -33.954 -12.665 0.011 1.00 0.00 N ATOM 1119 CA LYS A 74 -33.439 -11.373 0.550 1.00 0.00 C ATOM 1120 C LYS A 74 -32.913 -10.515 -0.602 1.00 0.00 C ATOM 1121 O LYS A 74 -31.800 -10.028 -0.569 1.00 0.00 O ATOM 1122 CB LYS A 74 -32.304 -11.651 1.538 1.00 0.00 C ATOM 1123 CG LYS A 74 -32.805 -12.585 2.642 1.00 0.00 C ATOM 1124 CD LYS A 74 -31.809 -12.586 3.805 1.00 0.00 C ATOM 1125 CE LYS A 74 -30.475 -13.178 3.341 1.00 0.00 C ATOM 1126 NZ LYS A 74 -29.656 -13.547 4.531 1.00 0.00 N ATOM 0 H LYS A 74 -33.291 -13.439 0.047 1.00 0.00 H new ATOM 0 HA LYS A 74 -34.244 -10.844 1.060 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -31.459 -12.104 1.019 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -31.948 -10.716 1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -33.786 -12.260 2.990 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -32.924 -13.596 2.251 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -31.660 -11.570 4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -32.207 -13.168 4.637 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -30.651 -14.057 2.720 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -29.938 -12.456 2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -28.750 -13.949 4.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -29.478 -12.699 5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -30.168 -14.250 5.100 1.00 0.00 H new