USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 130 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 60 CYS SG : rot 180:sc= -0.212 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -99:sc= -0.647! USER MOD Single : A 68 CYS SG : rot 145:sc= -0.516 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.811 F(o=-4.8!,f=-0.81) USER MOD Single : A 75 HIS : no HD1:sc= -0.125 X(o=-0.13,f=-0.3) USER MOD Single : A 76 CYS SG : rot 36:sc= -0.208! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 80.490 -12.192 -0.138 1.00 1.00 N ATOM 878 CA GLY A 59 79.211 -11.848 -0.823 1.00 1.00 C ATOM 879 C GLY A 59 78.239 -11.235 0.187 1.00 1.00 C ATOM 880 O GLY A 59 77.163 -11.749 0.418 1.00 1.00 O ATOM 0 HA2 GLY A 59 79.399 -11.146 -1.635 1.00 1.00 H new ATOM 0 HA3 GLY A 59 78.773 -12.741 -1.269 1.00 1.00 H new ATOM 884 N CYS A 60 78.610 -10.140 0.794 1.00 1.00 N ATOM 885 CA CYS A 60 77.709 -9.495 1.791 1.00 1.00 C ATOM 886 C CYS A 60 76.822 -8.465 1.088 1.00 1.00 C ATOM 887 O CYS A 60 75.686 -8.252 1.462 1.00 1.00 O ATOM 888 CB CYS A 60 78.550 -8.796 2.861 1.00 1.00 C ATOM 889 SG CYS A 60 79.762 -7.714 2.064 1.00 1.00 S ATOM 0 H CYS A 60 79.499 -9.664 0.642 1.00 1.00 H new ATOM 0 HA CYS A 60 77.083 -10.255 2.258 1.00 1.00 H new ATOM 0 HB2 CYS A 60 77.907 -8.215 3.522 1.00 1.00 H new ATOM 0 HB3 CYS A 60 79.058 -9.535 3.480 1.00 1.00 H new ATOM 0 HG CYS A 60 80.475 -7.118 2.973 1.00 1.00 H new ATOM 894 N GLY A 61 77.332 -7.824 0.072 1.00 1.00 N ATOM 895 CA GLY A 61 76.518 -6.807 -0.653 1.00 1.00 C ATOM 896 C GLY A 61 77.055 -6.641 -2.075 1.00 1.00 C ATOM 897 O GLY A 61 77.122 -5.547 -2.600 1.00 1.00 O ATOM 0 H GLY A 61 78.277 -7.960 -0.287 1.00 1.00 H new ATOM 0 HA2 GLY A 61 75.473 -7.116 -0.682 1.00 1.00 H new ATOM 0 HA3 GLY A 61 76.555 -5.854 -0.126 1.00 1.00 H new ATOM 901 N THR A 62 77.436 -7.719 -2.705 1.00 1.00 N ATOM 902 CA THR A 62 77.965 -7.624 -4.095 1.00 1.00 C ATOM 903 C THR A 62 77.596 -8.894 -4.864 1.00 1.00 C ATOM 904 O THR A 62 78.424 -9.502 -5.513 1.00 1.00 O ATOM 905 CB THR A 62 79.491 -7.472 -4.052 1.00 1.00 C ATOM 906 OG1 THR A 62 80.016 -8.278 -3.007 1.00 1.00 O ATOM 907 CG2 THR A 62 79.853 -6.007 -3.801 1.00 1.00 C ATOM 0 H THR A 62 77.404 -8.662 -2.317 1.00 1.00 H new ATOM 0 HA THR A 62 77.531 -6.758 -4.594 1.00 1.00 H new ATOM 0 HB THR A 62 79.915 -7.790 -5.004 1.00 1.00 H new ATOM 0 HG1 THR A 62 80.991 -8.183 -2.979 1.00 1.00 H new ATOM 0 HG21 THR A 62 80.937 -5.900 -3.771 1.00 1.00 H new ATOM 0 HG22 THR A 62 79.450 -5.390 -4.604 1.00 1.00 H new ATOM 0 HG23 THR A 62 79.430 -5.686 -2.849 1.00 1.00 H new ATOM 915 N ASP A 63 76.357 -9.299 -4.799 1.00 1.00 N ATOM 916 CA ASP A 63 75.941 -10.527 -5.530 1.00 1.00 C ATOM 917 C ASP A 63 76.317 -10.381 -7.005 1.00 1.00 C ATOM 918 O ASP A 63 76.666 -11.341 -7.664 1.00 1.00 O ATOM 919 CB ASP A 63 74.427 -10.718 -5.400 1.00 1.00 C ATOM 920 CG ASP A 63 74.073 -12.183 -5.664 1.00 1.00 C ATOM 921 OD1 ASP A 63 74.576 -12.728 -6.633 1.00 1.00 O ATOM 922 OD2 ASP A 63 73.305 -12.734 -4.894 1.00 1.00 O ATOM 0 H ASP A 63 75.618 -8.834 -4.273 1.00 1.00 H new ATOM 0 HA ASP A 63 76.446 -11.395 -5.106 1.00 1.00 H new ATOM 0 HB2 ASP A 63 74.097 -10.427 -4.403 1.00 1.00 H new ATOM 0 HB3 ASP A 63 73.906 -10.074 -6.108 1.00 1.00 H new ATOM 927 N ILE A 64 76.256 -9.183 -7.528 1.00 1.00 N ATOM 928 CA ILE A 64 76.617 -8.972 -8.960 1.00 1.00 C ATOM 929 C ILE A 64 78.003 -8.330 -9.045 1.00 1.00 C ATOM 930 O ILE A 64 78.999 -9.001 -9.218 1.00 1.00 O ATOM 931 CB ILE A 64 75.579 -8.063 -9.631 1.00 1.00 C ATOM 932 CG1 ILE A 64 74.305 -8.864 -9.908 1.00 1.00 C ATOM 933 CG2 ILE A 64 76.142 -7.531 -10.950 1.00 1.00 C ATOM 934 CD1 ILE A 64 74.608 -9.972 -10.919 1.00 1.00 C ATOM 0 H ILE A 64 75.972 -8.343 -7.024 1.00 1.00 H new ATOM 0 HA ILE A 64 76.631 -9.932 -9.475 1.00 1.00 H new ATOM 0 HB ILE A 64 75.348 -7.227 -8.971 1.00 1.00 H new ATOM 0 HG12 ILE A 64 73.926 -9.296 -8.982 1.00 1.00 H new ATOM 0 HG13 ILE A 64 73.527 -8.207 -10.295 1.00 1.00 H new ATOM 0 HG21 ILE A 64 75.404 -6.885 -11.426 1.00 1.00 H new ATOM 0 HG22 ILE A 64 77.050 -6.961 -10.754 1.00 1.00 H new ATOM 0 HG23 ILE A 64 76.373 -8.367 -11.610 1.00 1.00 H new ATOM 0 HD11 ILE A 64 73.700 -10.543 -11.116 1.00 1.00 H new ATOM 0 HD12 ILE A 64 74.967 -9.529 -11.848 1.00 1.00 H new ATOM 0 HD13 ILE A 64 75.373 -10.635 -10.514 1.00 1.00 H new ATOM 946 N THR A 65 78.059 -7.035 -8.930 1.00 1.00 N ATOM 947 CA THR A 65 79.357 -6.304 -9.006 1.00 1.00 C ATOM 948 C THR A 65 79.036 -4.849 -9.332 1.00 1.00 C ATOM 949 O THR A 65 79.470 -3.933 -8.661 1.00 1.00 O ATOM 950 CB THR A 65 80.245 -6.897 -10.118 1.00 1.00 C ATOM 951 OG1 THR A 65 79.438 -7.643 -11.018 1.00 1.00 O ATOM 952 CG2 THR A 65 81.301 -7.813 -9.496 1.00 1.00 C ATOM 0 H THR A 65 77.245 -6.438 -8.784 1.00 1.00 H new ATOM 0 HA THR A 65 79.896 -6.389 -8.062 1.00 1.00 H new ATOM 0 HB THR A 65 80.741 -6.090 -10.658 1.00 1.00 H new ATOM 0 HG1 THR A 65 79.505 -8.597 -10.804 1.00 1.00 H new ATOM 0 HG21 THR A 65 81.928 -8.232 -10.283 1.00 1.00 H new ATOM 0 HG22 THR A 65 81.919 -7.239 -8.806 1.00 1.00 H new ATOM 0 HG23 THR A 65 80.809 -8.621 -8.956 1.00 1.00 H new ATOM 960 N VAL A 66 78.252 -4.641 -10.353 1.00 1.00 N ATOM 961 CA VAL A 66 77.857 -3.261 -10.735 1.00 1.00 C ATOM 962 C VAL A 66 76.443 -3.004 -10.213 1.00 1.00 C ATOM 963 O VAL A 66 76.182 -2.006 -9.571 1.00 1.00 O ATOM 964 CB VAL A 66 77.880 -3.126 -12.258 1.00 1.00 C ATOM 965 CG1 VAL A 66 77.745 -1.651 -12.643 1.00 1.00 C ATOM 966 CG2 VAL A 66 79.203 -3.673 -12.797 1.00 1.00 C ATOM 0 H VAL A 66 77.865 -5.377 -10.944 1.00 1.00 H new ATOM 0 HA VAL A 66 78.550 -2.537 -10.307 1.00 1.00 H new ATOM 0 HB VAL A 66 77.051 -3.690 -12.685 1.00 1.00 H new ATOM 0 HG11 VAL A 66 77.761 -1.555 -13.729 1.00 1.00 H new ATOM 0 HG12 VAL A 66 76.803 -1.259 -12.258 1.00 1.00 H new ATOM 0 HG13 VAL A 66 78.574 -1.086 -12.216 1.00 1.00 H new ATOM 0 HG21 VAL A 66 79.221 -3.577 -13.883 1.00 1.00 H new ATOM 0 HG22 VAL A 66 80.031 -3.108 -12.369 1.00 1.00 H new ATOM 0 HG23 VAL A 66 79.301 -4.724 -12.524 1.00 1.00 H new ATOM 976 N ILE A 67 75.526 -3.905 -10.478 1.00 1.00 N ATOM 977 CA ILE A 67 74.129 -3.713 -9.985 1.00 1.00 C ATOM 978 C ILE A 67 73.578 -5.021 -9.395 1.00 1.00 C ATOM 979 O ILE A 67 72.949 -5.804 -10.079 1.00 1.00 O ATOM 980 CB ILE A 67 73.240 -3.279 -11.155 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.791 -1.986 -11.760 1.00 1.00 C ATOM 982 CG2 ILE A 67 71.815 -3.039 -10.653 1.00 1.00 C ATOM 983 CD1 ILE A 67 72.989 -1.625 -13.012 1.00 1.00 C ATOM 0 H ILE A 67 75.685 -4.760 -11.012 1.00 1.00 H new ATOM 0 HA ILE A 67 74.133 -2.950 -9.207 1.00 1.00 H new ATOM 0 HB ILE A 67 73.230 -4.062 -11.914 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.732 -1.177 -11.032 1.00 1.00 H new ATOM 0 HG13 ILE A 67 74.844 -2.110 -12.013 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.183 -2.730 -11.486 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.422 -3.959 -10.221 1.00 1.00 H new ATOM 0 HG23 ILE A 67 71.823 -2.256 -9.894 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.382 -0.704 -13.443 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.071 -2.431 -13.742 1.00 1.00 H new ATOM 0 HD13 ILE A 67 71.942 -1.483 -12.745 1.00 1.00 H new ATOM 995 N CYS A 68 73.792 -5.253 -8.126 1.00 1.00 N ATOM 996 CA CYS A 68 73.266 -6.491 -7.484 1.00 1.00 C ATOM 997 C CYS A 68 71.786 -6.297 -7.132 1.00 1.00 C ATOM 998 O CYS A 68 71.382 -5.241 -6.688 1.00 1.00 O ATOM 999 CB CYS A 68 74.057 -6.777 -6.202 1.00 1.00 C ATOM 1000 SG CYS A 68 75.619 -5.863 -6.241 1.00 1.00 S ATOM 0 H CYS A 68 74.312 -4.633 -7.504 1.00 1.00 H new ATOM 0 HA CYS A 68 73.371 -7.328 -8.174 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.474 -6.484 -5.329 1.00 1.00 H new ATOM 0 HB3 CYS A 68 74.251 -7.846 -6.112 1.00 1.00 H new ATOM 0 HG CYS A 68 75.924 -5.473 -5.039 1.00 1.00 H new ATOM 1005 N PRO A 69 70.979 -7.316 -7.310 1.00 1.00 N ATOM 1006 CA PRO A 69 69.527 -7.254 -6.986 1.00 1.00 C ATOM 1007 C PRO A 69 69.266 -6.512 -5.671 1.00 1.00 C ATOM 1008 O PRO A 69 68.348 -5.723 -5.561 1.00 1.00 O ATOM 1009 CB PRO A 69 69.131 -8.725 -6.859 1.00 1.00 C ATOM 1010 CG PRO A 69 70.067 -9.458 -7.764 1.00 1.00 C ATOM 1011 CD PRO A 69 71.360 -8.637 -7.835 1.00 1.00 C ATOM 0 HA PRO A 69 68.958 -6.712 -7.741 1.00 1.00 H new ATOM 0 HB2 PRO A 69 69.225 -9.071 -5.830 1.00 1.00 H new ATOM 0 HB3 PRO A 69 68.093 -8.881 -7.154 1.00 1.00 H new ATOM 0 HG2 PRO A 69 70.267 -10.459 -7.382 1.00 1.00 H new ATOM 0 HG3 PRO A 69 69.631 -9.576 -8.756 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.152 -9.089 -7.238 1.00 1.00 H new ATOM 0 HD3 PRO A 69 71.732 -8.567 -8.857 1.00 1.00 H new ATOM 1019 N TRP A 70 70.072 -6.759 -4.675 1.00 1.00 N ATOM 1020 CA TRP A 70 69.881 -6.071 -3.367 1.00 1.00 C ATOM 1021 C TRP A 70 70.311 -4.608 -3.508 1.00 1.00 C ATOM 1022 O TRP A 70 70.844 -4.014 -2.592 1.00 1.00 O ATOM 1023 CB TRP A 70 70.740 -6.771 -2.300 1.00 1.00 C ATOM 1024 CG TRP A 70 69.879 -7.155 -1.140 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.501 -6.321 -0.144 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.283 -8.450 -0.837 1.00 1.00 C ATOM 1027 NE1 TRP A 70 68.712 -7.020 0.751 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.548 -8.337 0.368 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.308 -9.698 -1.483 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.862 -9.426 0.912 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.621 -10.794 -0.940 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.900 -10.660 0.254 1.00 1.00 C ATOM 0 H TRP A 70 70.857 -7.410 -4.711 1.00 1.00 H new ATOM 0 HA TRP A 70 68.834 -6.113 -3.068 1.00 1.00 H new ATOM 0 HB2 TRP A 70 71.214 -7.656 -2.723 1.00 1.00 H new ATOM 0 HB3 TRP A 70 71.540 -6.108 -1.969 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.772 -5.279 -0.061 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.301 -6.613 1.591 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.860 -9.814 -2.404 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 67.307 -9.316 1.832 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.648 -11.748 -1.446 1.00 1.00 H new ATOM 0 HH2 TRP A 70 67.374 -11.509 0.666 1.00 1.00 H new ATOM 1043 N GLU A 71 70.088 -4.026 -4.656 1.00 1.00 N ATOM 1044 CA GLU A 71 70.489 -2.607 -4.867 1.00 1.00 C ATOM 1045 C GLU A 71 69.381 -1.869 -5.627 1.00 1.00 C ATOM 1046 O GLU A 71 69.389 -0.659 -5.736 1.00 1.00 O ATOM 1047 CB GLU A 71 71.802 -2.577 -5.667 1.00 1.00 C ATOM 1048 CG GLU A 71 71.495 -2.541 -7.165 1.00 1.00 C ATOM 1049 CD GLU A 71 71.237 -1.097 -7.600 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.045 -0.246 -7.267 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.236 -0.868 -8.259 1.00 1.00 O ATOM 0 H GLU A 71 69.644 -4.474 -5.458 1.00 1.00 H new ATOM 0 HA GLU A 71 70.641 -2.112 -3.908 1.00 1.00 H new ATOM 0 HB2 GLU A 71 72.390 -1.703 -5.386 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.403 -3.455 -5.431 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.330 -2.958 -7.728 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.624 -3.159 -7.383 1.00 1.00 H new ATOM 1058 N ALA A 72 68.429 -2.591 -6.154 1.00 1.00 N ATOM 1059 CA ALA A 72 67.324 -1.933 -6.908 1.00 1.00 C ATOM 1060 C ALA A 72 66.383 -1.229 -5.928 1.00 1.00 C ATOM 1061 O ALA A 72 65.216 -1.553 -5.833 1.00 1.00 O ATOM 1062 CB ALA A 72 66.545 -2.990 -7.694 1.00 1.00 C ATOM 0 H ALA A 72 68.369 -3.608 -6.095 1.00 1.00 H new ATOM 0 HA ALA A 72 67.742 -1.200 -7.598 1.00 1.00 H new ATOM 0 HB1 ALA A 72 65.737 -2.511 -8.246 1.00 1.00 H new ATOM 0 HB2 ALA A 72 67.215 -3.490 -8.393 1.00 1.00 H new ATOM 0 HB3 ALA A 72 66.128 -3.723 -7.003 1.00 1.00 H new ATOM 1068 N CYS A 73 66.880 -0.267 -5.200 1.00 1.00 N ATOM 1069 CA CYS A 73 66.012 0.459 -4.230 1.00 1.00 C ATOM 1070 C CYS A 73 65.182 1.507 -4.974 1.00 1.00 C ATOM 1071 O CYS A 73 64.330 2.158 -4.402 1.00 1.00 O ATOM 1072 CB CYS A 73 66.886 1.149 -3.180 1.00 1.00 C ATOM 1073 SG CYS A 73 67.479 -0.077 -1.988 1.00 1.00 S ATOM 0 H CYS A 73 67.850 0.048 -5.235 1.00 1.00 H new ATOM 0 HA CYS A 73 65.345 -0.249 -3.738 1.00 1.00 H new ATOM 0 HB2 CYS A 73 67.731 1.642 -3.661 1.00 1.00 H new ATOM 0 HB3 CYS A 73 66.315 1.923 -2.668 1.00 1.00 H new ATOM 0 HG CYS A 73 68.223 0.508 -1.097 1.00 1.00 H new ATOM 1078 N ASN A 74 65.423 1.672 -6.246 1.00 1.00 N ATOM 1079 CA ASN A 74 64.648 2.674 -7.031 1.00 1.00 C ATOM 1080 C ASN A 74 64.729 4.040 -6.345 1.00 1.00 C ATOM 1081 O ASN A 74 65.782 4.640 -6.256 1.00 1.00 O ATOM 1082 CB ASN A 74 63.186 2.233 -7.121 1.00 1.00 C ATOM 1083 CG ASN A 74 63.115 0.816 -7.693 1.00 1.00 C ATOM 1084 OD1 ASN A 74 64.220 0.165 -7.931 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 62.042 0.295 -7.925 1.00 1.00 N flip ATOM 0 H ASN A 74 66.124 1.155 -6.776 1.00 1.00 H new ATOM 0 HA ASN A 74 65.067 2.749 -8.034 1.00 1.00 H new ATOM 0 HB2 ASN A 74 62.725 2.262 -6.134 1.00 1.00 H new ATOM 0 HB3 ASN A 74 62.626 2.921 -7.754 1.00 1.00 H new ATOM 0 HD21 ASN A 74 61.177 0.803 -7.739 1.00 1.00 H new ATOM 0 HD22 ASN A 74 62.006 -0.651 -8.306 1.00 1.00 H new ATOM 1092 N HIS A 75 63.623 4.540 -5.864 1.00 1.00 N ATOM 1093 CA HIS A 75 63.635 5.870 -5.190 1.00 1.00 C ATOM 1094 C HIS A 75 64.723 5.893 -4.114 1.00 1.00 C ATOM 1095 O HIS A 75 65.210 4.865 -3.687 1.00 1.00 O ATOM 1096 CB HIS A 75 62.269 6.129 -4.545 1.00 1.00 C ATOM 1097 CG HIS A 75 62.091 7.606 -4.321 1.00 1.00 C ATOM 1098 ND1 HIS A 75 62.252 8.189 -3.073 1.00 1.00 N ATOM 1099 CD2 HIS A 75 61.767 8.631 -5.176 1.00 1.00 C ATOM 1100 CE1 HIS A 75 62.027 9.508 -3.208 1.00 1.00 C ATOM 1101 NE2 HIS A 75 61.728 9.828 -4.468 1.00 1.00 N ATOM 0 H HIS A 75 62.711 4.085 -5.909 1.00 1.00 H new ATOM 0 HA HIS A 75 63.842 6.646 -5.927 1.00 1.00 H new ATOM 0 HB2 HIS A 75 61.474 5.750 -5.187 1.00 1.00 H new ATOM 0 HB3 HIS A 75 62.195 5.595 -3.597 1.00 1.00 H new ATOM 0 HD2 HIS A 75 61.573 8.524 -6.233 1.00 1.00 H new ATOM 0 HE1 HIS A 75 62.082 10.219 -2.397 1.00 1.00 H new ATOM 0 HE2 HIS A 75 61.515 10.756 -4.835 1.00 1.00 H new ATOM 1110 N CYS A 76 65.106 7.060 -3.672 1.00 1.00 N ATOM 1111 CA CYS A 76 66.161 7.155 -2.624 1.00 1.00 C ATOM 1112 C CYS A 76 66.210 8.585 -2.082 1.00 1.00 C ATOM 1113 O CYS A 76 66.059 9.543 -2.814 1.00 1.00 O ATOM 1114 CB CYS A 76 67.519 6.791 -3.231 1.00 1.00 C ATOM 1115 SG CYS A 76 67.813 5.016 -3.032 1.00 1.00 S ATOM 0 H CYS A 76 64.733 7.953 -3.992 1.00 1.00 H new ATOM 0 HA CYS A 76 65.931 6.465 -1.812 1.00 1.00 H new ATOM 0 HB2 CYS A 76 67.540 7.058 -4.288 1.00 1.00 H new ATOM 0 HB3 CYS A 76 68.311 7.359 -2.743 1.00 1.00 H new ATOM 0 HG CYS A 76 66.691 4.373 -3.161 1.00 1.00 H new ATOM 1120 N GLU A 77 66.423 8.737 -0.804 1.00 1.00 N ATOM 1121 CA GLU A 77 66.484 10.104 -0.215 1.00 1.00 C ATOM 1122 C GLU A 77 67.499 10.946 -0.991 1.00 1.00 C ATOM 1123 O GLU A 77 68.253 10.438 -1.797 1.00 1.00 O ATOM 1124 CB GLU A 77 66.913 10.009 1.251 1.00 1.00 C ATOM 1125 CG GLU A 77 68.253 9.276 1.346 1.00 1.00 C ATOM 1126 CD GLU A 77 68.646 9.119 2.816 1.00 1.00 C ATOM 1127 OE1 GLU A 77 67.909 8.471 3.541 1.00 1.00 O ATOM 1128 OE2 GLU A 77 69.678 9.650 3.193 1.00 1.00 O ATOM 0 H GLU A 77 66.558 7.973 -0.142 1.00 1.00 H new ATOM 0 HA GLU A 77 65.501 10.572 -0.275 1.00 1.00 H new ATOM 0 HB2 GLU A 77 67.001 11.007 1.680 1.00 1.00 H new ATOM 0 HB3 GLU A 77 66.155 9.480 1.829 1.00 1.00 H new ATOM 0 HG2 GLU A 77 68.179 8.297 0.872 1.00 1.00 H new ATOM 0 HG3 GLU A 77 69.022 9.832 0.810 1.00 1.00 H new ATOM 1135 N LEU A 78 67.524 12.231 -0.754 1.00 1.00 N ATOM 1136 CA LEU A 78 68.488 13.110 -1.479 1.00 1.00 C ATOM 1137 C LEU A 78 68.214 13.030 -2.983 1.00 1.00 C ATOM 1138 O LEU A 78 67.970 11.970 -3.524 1.00 1.00 O ATOM 1139 CB LEU A 78 69.930 12.652 -1.189 1.00 1.00 C ATOM 1140 CG LEU A 78 70.604 13.649 -0.245 1.00 1.00 C ATOM 1141 CD1 LEU A 78 69.960 13.557 1.140 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.094 13.319 -0.135 1.00 1.00 C ATOM 0 H LEU A 78 66.918 12.710 -0.089 1.00 1.00 H new ATOM 0 HA LEU A 78 68.366 14.139 -1.141 1.00 1.00 H new ATOM 0 HB2 LEU A 78 69.924 11.658 -0.741 1.00 1.00 H new ATOM 0 HB3 LEU A 78 70.493 12.579 -2.119 1.00 1.00 H new ATOM 0 HG LEU A 78 70.482 14.659 -0.637 1.00 1.00 H new ATOM 0 HD11 LEU A 78 70.440 14.268 1.813 1.00 1.00 H new ATOM 0 HD12 LEU A 78 68.898 13.791 1.064 1.00 1.00 H new ATOM 0 HD13 LEU A 78 70.082 12.547 1.532 1.00 1.00 H new ATOM 0 HD21 LEU A 78 72.575 14.029 0.538 1.00 1.00 H new ATOM 0 HD22 LEU A 78 72.215 12.309 0.257 1.00 1.00 H new ATOM 0 HD23 LEU A 78 72.555 13.384 -1.121 1.00 1.00 H new