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 Set 1.1: A 65 THR OG1 : rot -123:sc= 1.14 USER MOD Set 1.2: A 68 CYS SG : rot 53:sc= -3.5! USER MOD Single : A 60 CYS SG : rot 180:sc= -0.354 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.0262 USER MOD Single : A 73 CYS SG : rot 180:sc= -0.827! USER MOD Single : A 74 ASN :FLIP amide:sc= -0.0871 F(o=-0.75,f=-0.087) USER MOD Single : A 75 HIS : no HD1:sc= -0.92! C(o=-0.92!,f=-3.7!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 79.016 12.328 -5.904 1.00 1.00 N ATOM 878 CA GLY A 59 79.354 11.713 -7.219 1.00 1.00 C ATOM 879 C GLY A 59 78.802 10.287 -7.273 1.00 1.00 C ATOM 880 O GLY A 59 77.626 10.060 -7.075 1.00 1.00 O ATOM 0 HA2 GLY A 59 78.933 12.308 -8.030 1.00 1.00 H new ATOM 0 HA3 GLY A 59 80.435 11.701 -7.360 1.00 1.00 H new ATOM 884 N CYS A 60 79.643 9.325 -7.540 1.00 1.00 N ATOM 885 CA CYS A 60 79.169 7.913 -7.607 1.00 1.00 C ATOM 886 C CYS A 60 78.126 7.777 -8.719 1.00 1.00 C ATOM 887 O CYS A 60 77.329 8.665 -8.949 1.00 1.00 O ATOM 888 CB CYS A 60 78.544 7.519 -6.267 1.00 1.00 C ATOM 889 SG CYS A 60 79.522 8.222 -4.916 1.00 1.00 S ATOM 0 H CYS A 60 80.639 9.456 -7.715 1.00 1.00 H new ATOM 0 HA CYS A 60 80.013 7.256 -7.819 1.00 1.00 H new ATOM 0 HB2 CYS A 60 77.517 7.880 -6.213 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.506 6.433 -6.176 1.00 1.00 H new ATOM 0 HG CYS A 60 78.991 7.890 -3.777 1.00 1.00 H new ATOM 894 N GLY A 61 78.125 6.670 -9.411 1.00 1.00 N ATOM 895 CA GLY A 61 77.135 6.474 -10.508 1.00 1.00 C ATOM 896 C GLY A 61 77.048 4.988 -10.855 1.00 1.00 C ATOM 897 O GLY A 61 75.976 4.432 -10.985 1.00 1.00 O ATOM 0 H GLY A 61 78.768 5.892 -9.264 1.00 1.00 H new ATOM 0 HA2 GLY A 61 76.157 6.845 -10.201 1.00 1.00 H new ATOM 0 HA3 GLY A 61 77.431 7.047 -11.387 1.00 1.00 H new ATOM 901 N THR A 62 78.171 4.339 -11.004 1.00 1.00 N ATOM 902 CA THR A 62 78.157 2.889 -11.340 1.00 1.00 C ATOM 903 C THR A 62 77.178 2.163 -10.419 1.00 1.00 C ATOM 904 O THR A 62 77.303 2.198 -9.211 1.00 1.00 O ATOM 905 CB THR A 62 79.561 2.309 -11.152 1.00 1.00 C ATOM 906 OG1 THR A 62 79.928 2.397 -9.783 1.00 1.00 O ATOM 907 CG2 THR A 62 80.559 3.097 -12.002 1.00 1.00 C ATOM 0 H THR A 62 79.098 4.752 -10.907 1.00 1.00 H new ATOM 0 HA THR A 62 77.846 2.758 -12.376 1.00 1.00 H new ATOM 0 HB THR A 62 79.568 1.265 -11.464 1.00 1.00 H new ATOM 0 HG1 THR A 62 80.826 2.024 -9.660 1.00 1.00 H new ATOM 0 HG21 THR A 62 81.558 2.683 -11.867 1.00 1.00 H new ATOM 0 HG22 THR A 62 80.276 3.028 -13.052 1.00 1.00 H new ATOM 0 HG23 THR A 62 80.555 4.142 -11.693 1.00 1.00 H new ATOM 915 N ASP A 63 76.204 1.508 -10.981 1.00 1.00 N ATOM 916 CA ASP A 63 75.213 0.778 -10.140 1.00 1.00 C ATOM 917 C ASP A 63 75.953 -0.093 -9.123 1.00 1.00 C ATOM 918 O ASP A 63 75.372 -0.594 -8.181 1.00 1.00 O ATOM 919 CB ASP A 63 74.342 -0.109 -11.033 1.00 1.00 C ATOM 920 CG ASP A 63 75.225 -1.123 -11.763 1.00 1.00 C ATOM 921 OD1 ASP A 63 75.919 -0.722 -12.682 1.00 1.00 O ATOM 922 OD2 ASP A 63 75.192 -2.284 -11.390 1.00 1.00 O ATOM 0 H ASP A 63 76.049 1.445 -11.987 1.00 1.00 H new ATOM 0 HA ASP A 63 74.582 1.495 -9.615 1.00 1.00 H new ATOM 0 HB2 ASP A 63 73.596 -0.628 -10.431 1.00 1.00 H new ATOM 0 HB3 ASP A 63 73.801 0.503 -11.754 1.00 1.00 H new ATOM 927 N ILE A 64 77.233 -0.276 -9.305 1.00 1.00 N ATOM 928 CA ILE A 64 78.012 -1.114 -8.349 1.00 1.00 C ATOM 929 C ILE A 64 78.560 -0.234 -7.226 1.00 1.00 C ATOM 930 O ILE A 64 78.857 -0.707 -6.147 1.00 1.00 O ATOM 931 CB ILE A 64 79.181 -1.775 -9.082 1.00 1.00 C ATOM 932 CG1 ILE A 64 78.655 -2.919 -9.951 1.00 1.00 C ATOM 933 CG2 ILE A 64 80.177 -2.329 -8.061 1.00 1.00 C ATOM 934 CD1 ILE A 64 79.762 -3.396 -10.893 1.00 1.00 C ATOM 0 H ILE A 64 77.773 0.119 -10.075 1.00 1.00 H new ATOM 0 HA ILE A 64 77.360 -1.881 -7.930 1.00 1.00 H new ATOM 0 HB ILE A 64 79.678 -1.037 -9.712 1.00 1.00 H new ATOM 0 HG12 ILE A 64 78.319 -3.743 -9.321 1.00 1.00 H new ATOM 0 HG13 ILE A 64 77.792 -2.585 -10.527 1.00 1.00 H new ATOM 0 HG21 ILE A 64 81.010 -2.800 -8.584 1.00 1.00 H new ATOM 0 HG22 ILE A 64 80.552 -1.515 -7.440 1.00 1.00 H new ATOM 0 HG23 ILE A 64 79.680 -3.067 -7.431 1.00 1.00 H new ATOM 0 HD11 ILE A 64 79.387 -4.211 -11.512 1.00 1.00 H new ATOM 0 HD12 ILE A 64 80.077 -2.571 -11.532 1.00 1.00 H new ATOM 0 HD13 ILE A 64 80.612 -3.747 -10.308 1.00 1.00 H new ATOM 946 N THR A 65 78.710 1.039 -7.473 1.00 1.00 N ATOM 947 CA THR A 65 79.254 1.941 -6.419 1.00 1.00 C ATOM 948 C THR A 65 80.427 1.246 -5.742 1.00 1.00 C ATOM 949 O THR A 65 80.597 1.301 -4.541 1.00 1.00 O ATOM 950 CB THR A 65 78.164 2.241 -5.396 1.00 1.00 C ATOM 951 OG1 THR A 65 78.045 1.146 -4.499 1.00 1.00 O ATOM 952 CG2 THR A 65 76.832 2.462 -6.116 1.00 1.00 C ATOM 0 H THR A 65 78.480 1.492 -8.357 1.00 1.00 H new ATOM 0 HA THR A 65 79.589 2.879 -6.862 1.00 1.00 H new ATOM 0 HB THR A 65 78.426 3.141 -4.839 1.00 1.00 H new ATOM 0 HG1 THR A 65 77.126 0.807 -4.517 1.00 1.00 H new ATOM 0 HG21 THR A 65 76.054 2.676 -5.384 1.00 1.00 H new ATOM 0 HG22 THR A 65 76.925 3.303 -6.803 1.00 1.00 H new ATOM 0 HG23 THR A 65 76.567 1.564 -6.675 1.00 1.00 H new ATOM 960 N VAL A 66 81.222 0.580 -6.525 1.00 1.00 N ATOM 961 CA VAL A 66 82.400 -0.157 -5.985 1.00 1.00 C ATOM 962 C VAL A 66 81.929 -1.462 -5.341 1.00 1.00 C ATOM 963 O VAL A 66 82.295 -2.539 -5.768 1.00 1.00 O ATOM 964 CB VAL A 66 83.138 0.698 -4.944 1.00 1.00 C ATOM 965 CG1 VAL A 66 84.551 0.148 -4.740 1.00 1.00 C ATOM 966 CG2 VAL A 66 83.222 2.143 -5.440 1.00 1.00 C ATOM 0 H VAL A 66 81.106 0.512 -7.536 1.00 1.00 H new ATOM 0 HA VAL A 66 83.086 -0.377 -6.803 1.00 1.00 H new ATOM 0 HB VAL A 66 82.596 0.667 -3.999 1.00 1.00 H new ATOM 0 HG11 VAL A 66 85.075 0.755 -4.001 1.00 1.00 H new ATOM 0 HG12 VAL A 66 84.493 -0.882 -4.388 1.00 1.00 H new ATOM 0 HG13 VAL A 66 85.093 0.179 -5.685 1.00 1.00 H new ATOM 0 HG21 VAL A 66 83.745 2.751 -4.702 1.00 1.00 H new ATOM 0 HG22 VAL A 66 83.764 2.172 -6.385 1.00 1.00 H new ATOM 0 HG23 VAL A 66 82.216 2.536 -5.587 1.00 1.00 H new ATOM 976 N ILE A 67 81.117 -1.379 -4.319 1.00 1.00 N ATOM 977 CA ILE A 67 80.623 -2.622 -3.652 1.00 1.00 C ATOM 978 C ILE A 67 79.121 -2.506 -3.372 1.00 1.00 C ATOM 979 O ILE A 67 78.708 -1.872 -2.421 1.00 1.00 O ATOM 980 CB ILE A 67 81.367 -2.831 -2.328 1.00 1.00 C ATOM 981 CG1 ILE A 67 82.828 -3.183 -2.616 1.00 1.00 C ATOM 982 CG2 ILE A 67 80.713 -3.974 -1.549 1.00 1.00 C ATOM 983 CD1 ILE A 67 82.951 -4.686 -2.873 1.00 1.00 C ATOM 0 H ILE A 67 80.775 -0.506 -3.918 1.00 1.00 H new ATOM 0 HA ILE A 67 80.804 -3.470 -4.312 1.00 1.00 H new ATOM 0 HB ILE A 67 81.321 -1.916 -1.737 1.00 1.00 H new ATOM 0 HG12 ILE A 67 83.183 -2.625 -3.482 1.00 1.00 H new ATOM 0 HG13 ILE A 67 83.455 -2.895 -1.772 1.00 1.00 H new ATOM 0 HG21 ILE A 67 81.242 -4.122 -0.608 1.00 1.00 H new ATOM 0 HG22 ILE A 67 79.672 -3.726 -1.345 1.00 1.00 H new ATOM 0 HG23 ILE A 67 80.759 -4.889 -2.139 1.00 1.00 H new ATOM 0 HD11 ILE A 67 83.992 -4.936 -3.078 1.00 1.00 H new ATOM 0 HD12 ILE A 67 82.612 -5.234 -1.994 1.00 1.00 H new ATOM 0 HD13 ILE A 67 82.336 -4.960 -3.730 1.00 1.00 H new ATOM 995 N CYS A 68 78.304 -3.132 -4.178 1.00 1.00 N ATOM 996 CA CYS A 68 76.831 -3.082 -3.947 1.00 1.00 C ATOM 997 C CYS A 68 76.344 -4.479 -3.551 1.00 1.00 C ATOM 998 O CYS A 68 76.943 -5.473 -3.909 1.00 1.00 O ATOM 999 CB CYS A 68 76.126 -2.637 -5.232 1.00 1.00 C ATOM 1000 SG CYS A 68 76.314 -0.848 -5.435 1.00 1.00 S ATOM 0 H CYS A 68 78.595 -3.678 -4.989 1.00 1.00 H new ATOM 0 HA CYS A 68 76.605 -2.373 -3.151 1.00 1.00 H new ATOM 0 HB2 CYS A 68 76.550 -3.158 -6.091 1.00 1.00 H new ATOM 0 HB3 CYS A 68 75.069 -2.900 -5.189 1.00 1.00 H new ATOM 0 HG CYS A 68 77.572 -0.531 -5.349 1.00 1.00 H new ATOM 1005 N PRO A 69 75.270 -4.565 -2.809 1.00 1.00 N ATOM 1006 CA PRO A 69 74.712 -5.867 -2.359 1.00 1.00 C ATOM 1007 C PRO A 69 74.842 -6.962 -3.424 1.00 1.00 C ATOM 1008 O PRO A 69 75.185 -8.089 -3.128 1.00 1.00 O ATOM 1009 CB PRO A 69 73.245 -5.538 -2.092 1.00 1.00 C ATOM 1010 CG PRO A 69 73.243 -4.105 -1.667 1.00 1.00 C ATOM 1011 CD PRO A 69 74.462 -3.437 -2.318 1.00 1.00 C ATOM 0 HA PRO A 69 75.240 -6.265 -1.492 1.00 1.00 H new ATOM 0 HB2 PRO A 69 72.638 -5.686 -2.985 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.831 -6.181 -1.315 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.322 -3.612 -1.979 1.00 1.00 H new ATOM 0 HG3 PRO A 69 73.295 -4.026 -0.581 1.00 1.00 H new ATOM 0 HD2 PRO A 69 74.166 -2.775 -3.132 1.00 1.00 H new ATOM 0 HD3 PRO A 69 75.016 -2.832 -1.600 1.00 1.00 H new ATOM 1019 N TRP A 70 74.569 -6.640 -4.659 1.00 1.00 N ATOM 1020 CA TRP A 70 74.676 -7.666 -5.736 1.00 1.00 C ATOM 1021 C TRP A 70 76.140 -7.827 -6.159 1.00 1.00 C ATOM 1022 O TRP A 70 76.439 -8.033 -7.319 1.00 1.00 O ATOM 1023 CB TRP A 70 73.835 -7.230 -6.940 1.00 1.00 C ATOM 1024 CG TRP A 70 73.964 -5.753 -7.131 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.088 -5.118 -7.536 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.957 -4.718 -6.933 1.00 1.00 C ATOM 1027 NE1 TRP A 70 74.836 -3.760 -7.599 1.00 1.00 N ATOM 1028 CE2 TRP A 70 73.537 -3.462 -7.237 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.613 -4.745 -6.524 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 72.806 -2.276 -7.138 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.876 -3.556 -6.423 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.470 -2.324 -6.729 1.00 1.00 C ATOM 0 H TRP A 70 74.277 -5.713 -4.969 1.00 1.00 H new ATOM 0 HA TRP A 70 74.308 -8.621 -5.362 1.00 1.00 H new ATOM 0 HB2 TRP A 70 74.166 -7.753 -7.837 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.790 -7.497 -6.783 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.028 -5.594 -7.772 1.00 1.00 H new ATOM 0 HE1 TRP A 70 75.526 -3.063 -7.879 1.00 1.00 H new ATOM 0 HE3 TRP A 70 71.144 -5.688 -6.286 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 73.269 -1.330 -7.375 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.844 -3.590 -6.107 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.896 -1.413 -6.649 1.00 1.00 H new ATOM 1043 N GLU A 71 77.058 -7.742 -5.232 1.00 1.00 N ATOM 1044 CA GLU A 71 78.498 -7.897 -5.592 1.00 1.00 C ATOM 1045 C GLU A 71 79.249 -8.546 -4.424 1.00 1.00 C ATOM 1046 O GLU A 71 79.672 -9.683 -4.501 1.00 1.00 O ATOM 1047 CB GLU A 71 79.102 -6.516 -5.899 1.00 1.00 C ATOM 1048 CG GLU A 71 79.563 -6.472 -7.357 1.00 1.00 C ATOM 1049 CD GLU A 71 80.737 -7.435 -7.551 1.00 1.00 C ATOM 1050 OE1 GLU A 71 81.852 -7.047 -7.243 1.00 1.00 O ATOM 1051 OE2 GLU A 71 80.501 -8.542 -8.004 1.00 1.00 O ATOM 0 H GLU A 71 76.873 -7.572 -4.243 1.00 1.00 H new ATOM 0 HA GLU A 71 78.588 -8.531 -6.474 1.00 1.00 H new ATOM 0 HB2 GLU A 71 78.363 -5.736 -5.717 1.00 1.00 H new ATOM 0 HB3 GLU A 71 79.943 -6.320 -5.235 1.00 1.00 H new ATOM 0 HG2 GLU A 71 78.741 -6.746 -8.018 1.00 1.00 H new ATOM 0 HG3 GLU A 71 79.862 -5.459 -7.624 1.00 1.00 H new ATOM 1058 N ALA A 72 79.420 -7.832 -3.345 1.00 1.00 N ATOM 1059 CA ALA A 72 80.146 -8.407 -2.177 1.00 1.00 C ATOM 1060 C ALA A 72 79.299 -9.504 -1.532 1.00 1.00 C ATOM 1061 O ALA A 72 79.332 -10.650 -1.936 1.00 1.00 O ATOM 1062 CB ALA A 72 80.410 -7.303 -1.149 1.00 1.00 C ATOM 0 H ALA A 72 79.088 -6.875 -3.222 1.00 1.00 H new ATOM 0 HA ALA A 72 81.092 -8.831 -2.514 1.00 1.00 H new ATOM 0 HB1 ALA A 72 80.941 -7.721 -0.294 1.00 1.00 H new ATOM 0 HB2 ALA A 72 81.016 -6.519 -1.604 1.00 1.00 H new ATOM 0 HB3 ALA A 72 79.462 -6.881 -0.816 1.00 1.00 H new ATOM 1068 N CYS A 73 78.543 -9.160 -0.526 1.00 1.00 N ATOM 1069 CA CYS A 73 77.695 -10.177 0.155 1.00 1.00 C ATOM 1070 C CYS A 73 76.897 -10.960 -0.891 1.00 1.00 C ATOM 1071 O CYS A 73 77.378 -11.918 -1.463 1.00 1.00 O ATOM 1072 CB CYS A 73 76.733 -9.474 1.115 1.00 1.00 C ATOM 1073 SG CYS A 73 75.929 -8.095 0.262 1.00 1.00 S ATOM 0 H CYS A 73 78.476 -8.216 -0.146 1.00 1.00 H new ATOM 0 HA CYS A 73 78.328 -10.865 0.715 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.984 -10.178 1.476 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.275 -9.109 1.988 1.00 1.00 H new ATOM 0 HG CYS A 73 75.110 -7.499 1.077 1.00 1.00 H new ATOM 1078 N ASN A 74 75.682 -10.557 -1.148 1.00 1.00 N ATOM 1079 CA ASN A 74 74.854 -11.276 -2.159 1.00 1.00 C ATOM 1080 C ASN A 74 73.533 -10.528 -2.357 1.00 1.00 C ATOM 1081 O ASN A 74 73.159 -10.189 -3.462 1.00 1.00 O ATOM 1082 CB ASN A 74 74.564 -12.697 -1.669 1.00 1.00 C ATOM 1083 CG ASN A 74 73.637 -13.401 -2.662 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.348 -13.219 -2.574 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 74.091 -14.123 -3.528 1.00 1.00 N flip ATOM 0 H ASN A 74 75.227 -9.761 -0.702 1.00 1.00 H new ATOM 0 HA ASN A 74 75.395 -11.322 -3.104 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.495 -13.255 -1.566 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.101 -12.665 -0.683 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.099 -14.265 -3.597 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.464 -14.587 -4.186 1.00 1.00 H new ATOM 1092 N HIS A 75 72.824 -10.266 -1.292 1.00 1.00 N ATOM 1093 CA HIS A 75 71.527 -9.539 -1.415 1.00 1.00 C ATOM 1094 C HIS A 75 71.264 -8.759 -0.125 1.00 1.00 C ATOM 1095 O HIS A 75 71.981 -7.836 0.207 1.00 1.00 O ATOM 1096 CB HIS A 75 70.398 -10.547 -1.646 1.00 1.00 C ATOM 1097 CG HIS A 75 69.101 -9.812 -1.845 1.00 1.00 C ATOM 1098 ND1 HIS A 75 68.012 -9.993 -1.005 1.00 1.00 N ATOM 1099 CD2 HIS A 75 68.703 -8.890 -2.783 1.00 1.00 C ATOM 1100 CE1 HIS A 75 67.020 -9.200 -1.448 1.00 1.00 C ATOM 1101 NE2 HIS A 75 67.389 -8.508 -2.527 1.00 1.00 N ATOM 0 H HIS A 75 73.087 -10.524 -0.341 1.00 1.00 H new ATOM 0 HA HIS A 75 71.570 -8.848 -2.257 1.00 1.00 H new ATOM 0 HB2 HIS A 75 70.618 -11.161 -2.519 1.00 1.00 H new ATOM 0 HB3 HIS A 75 70.319 -11.222 -0.794 1.00 1.00 H new ATOM 0 HD2 HIS A 75 69.314 -8.519 -3.593 1.00 1.00 H new ATOM 0 HE1 HIS A 75 66.046 -9.132 -0.987 1.00 1.00 H new ATOM 0 HE2 HIS A 75 66.827 -7.840 -3.054 1.00 1.00 H new ATOM 1110 N CYS A 76 70.244 -9.124 0.607 1.00 1.00 N ATOM 1111 CA CYS A 76 69.936 -8.408 1.879 1.00 1.00 C ATOM 1112 C CYS A 76 70.280 -9.312 3.065 1.00 1.00 C ATOM 1113 O CYS A 76 69.520 -10.186 3.433 1.00 1.00 O ATOM 1114 CB CYS A 76 68.446 -8.051 1.916 1.00 1.00 C ATOM 1115 SG CYS A 76 68.235 -6.425 2.682 1.00 1.00 S ATOM 0 H CYS A 76 69.610 -9.889 0.378 1.00 1.00 H new ATOM 0 HA CYS A 76 70.526 -7.494 1.937 1.00 1.00 H new ATOM 0 HB2 CYS A 76 68.037 -8.045 0.906 1.00 1.00 H new ATOM 0 HB3 CYS A 76 67.894 -8.804 2.478 1.00 1.00 H new ATOM 0 HG CYS A 76 66.972 -6.120 2.712 1.00 1.00 H new ATOM 1120 N GLU A 77 71.422 -9.113 3.664 1.00 1.00 N ATOM 1121 CA GLU A 77 71.815 -9.964 4.822 1.00 1.00 C ATOM 1122 C GLU A 77 70.931 -9.633 6.025 1.00 1.00 C ATOM 1123 O GLU A 77 70.394 -8.549 6.135 1.00 1.00 O ATOM 1124 CB GLU A 77 73.280 -9.701 5.177 1.00 1.00 C ATOM 1125 CG GLU A 77 74.185 -10.349 4.128 1.00 1.00 C ATOM 1126 CD GLU A 77 74.240 -11.860 4.363 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.447 -12.256 5.498 1.00 1.00 O ATOM 1128 OE2 GLU A 77 74.074 -12.595 3.404 1.00 1.00 O ATOM 0 H GLU A 77 72.100 -8.398 3.401 1.00 1.00 H new ATOM 0 HA GLU A 77 71.689 -11.014 4.558 1.00 1.00 H new ATOM 0 HB2 GLU A 77 73.467 -8.628 5.221 1.00 1.00 H new ATOM 0 HB3 GLU A 77 73.504 -10.104 6.165 1.00 1.00 H new ATOM 0 HG2 GLU A 77 73.807 -10.140 3.127 1.00 1.00 H new ATOM 0 HG3 GLU A 77 75.187 -9.925 4.185 1.00 1.00 H new ATOM 1135 N LEU A 78 70.777 -10.561 6.929 1.00 1.00 N ATOM 1136 CA LEU A 78 69.928 -10.305 8.127 1.00 1.00 C ATOM 1137 C LEU A 78 70.639 -9.316 9.053 1.00 1.00 C ATOM 1138 O LEU A 78 71.734 -9.562 9.517 1.00 1.00 O ATOM 1139 CB LEU A 78 69.692 -11.622 8.872 1.00 1.00 C ATOM 1140 CG LEU A 78 68.602 -11.429 9.928 1.00 1.00 C ATOM 1141 CD1 LEU A 78 67.226 -11.563 9.273 1.00 1.00 C ATOM 1142 CD2 LEU A 78 68.754 -12.495 11.016 1.00 1.00 C ATOM 0 H LEU A 78 71.203 -11.487 6.890 1.00 1.00 H new ATOM 0 HA LEU A 78 68.972 -9.886 7.814 1.00 1.00 H new ATOM 0 HB2 LEU A 78 69.397 -12.401 8.169 1.00 1.00 H new ATOM 0 HB3 LEU A 78 70.616 -11.954 9.346 1.00 1.00 H new ATOM 0 HG LEU A 78 68.697 -10.438 10.372 1.00 1.00 H new ATOM 0 HD11 LEU A 78 66.450 -11.425 10.026 1.00 1.00 H new ATOM 0 HD12 LEU A 78 67.117 -10.805 8.497 1.00 1.00 H new ATOM 0 HD13 LEU A 78 67.129 -12.554 8.829 1.00 1.00 H new ATOM 0 HD21 LEU A 78 67.978 -12.359 11.769 1.00 1.00 H new ATOM 0 HD22 LEU A 78 68.658 -13.485 10.571 1.00 1.00 H new ATOM 0 HD23 LEU A 78 69.734 -12.401 11.483 1.00 1.00 H new