USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=6 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 73 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 76 CYS SG : rot -67:sc= 1.04 USER MOD Set 2.1: A 62 THR OG1 : rot 71:sc= 1 USER MOD Set 2.2: A 65 THR OG1 : rot 180:sc= -0.485 USER MOD Single : A 60 CYS SG : rot 180:sc= -1.03! USER MOD Single : A 68 CYS SG : rot 150:sc= 0.92 USER MOD Single : A 74 ASN : amide:sc= -0.728 X(o=-0.73,f=-1.1) USER MOD Single : A 75 HIS : no HD1:sc= -0.0386 X(o=-0.039,f=-0.19) USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 70.518 6.362 6.500 1.00 1.00 N ATOM 878 CA GLY A 59 69.222 6.837 5.937 1.00 1.00 C ATOM 879 C GLY A 59 69.158 6.556 4.434 1.00 1.00 C ATOM 880 O GLY A 59 68.421 5.701 3.986 1.00 1.00 O ATOM 0 HA2 GLY A 59 68.394 6.339 6.442 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.109 7.906 6.119 1.00 1.00 H new ATOM 884 N CYS A 60 69.909 7.281 3.649 1.00 1.00 N ATOM 885 CA CYS A 60 69.867 7.064 2.175 1.00 1.00 C ATOM 886 C CYS A 60 68.407 7.004 1.717 1.00 1.00 C ATOM 887 O CYS A 60 67.792 8.016 1.448 1.00 1.00 O ATOM 888 CB CYS A 60 70.568 5.749 1.824 1.00 1.00 C ATOM 889 SG CYS A 60 70.182 5.309 0.109 1.00 1.00 S ATOM 0 H CYS A 60 70.547 8.012 3.964 1.00 1.00 H new ATOM 0 HA CYS A 60 70.377 7.886 1.672 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.646 5.852 1.952 1.00 1.00 H new ATOM 0 HB3 CYS A 60 70.241 4.957 2.498 1.00 1.00 H new ATOM 0 HG CYS A 60 70.776 4.194 -0.197 1.00 1.00 H new ATOM 894 N GLY A 61 67.844 5.825 1.641 1.00 1.00 N ATOM 895 CA GLY A 61 66.416 5.699 1.216 1.00 1.00 C ATOM 896 C GLY A 61 66.316 4.880 -0.073 1.00 1.00 C ATOM 897 O GLY A 61 65.506 3.982 -0.184 1.00 1.00 O ATOM 0 H GLY A 61 68.311 4.944 1.855 1.00 1.00 H new ATOM 0 HA2 GLY A 61 65.836 5.221 2.005 1.00 1.00 H new ATOM 0 HA3 GLY A 61 65.987 6.689 1.060 1.00 1.00 H new ATOM 901 N THR A 62 67.120 5.189 -1.053 1.00 1.00 N ATOM 902 CA THR A 62 67.052 4.432 -2.337 1.00 1.00 C ATOM 903 C THR A 62 67.941 3.187 -2.267 1.00 1.00 C ATOM 904 O THR A 62 69.067 3.193 -2.721 1.00 1.00 O ATOM 905 CB THR A 62 67.526 5.331 -3.481 1.00 1.00 C ATOM 906 OG1 THR A 62 68.942 5.440 -3.440 1.00 1.00 O ATOM 907 CG2 THR A 62 66.901 6.719 -3.335 1.00 1.00 C ATOM 0 H THR A 62 67.820 5.931 -1.022 1.00 1.00 H new ATOM 0 HA THR A 62 66.022 4.122 -2.512 1.00 1.00 H new ATOM 0 HB THR A 62 67.222 4.897 -4.434 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.344 4.586 -3.703 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.240 7.358 -4.150 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.815 6.634 -3.367 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.203 7.155 -2.383 1.00 1.00 H new ATOM 915 N ASP A 63 67.438 2.114 -1.719 1.00 1.00 N ATOM 916 CA ASP A 63 68.253 0.868 -1.642 1.00 1.00 C ATOM 917 C ASP A 63 68.413 0.297 -3.053 1.00 1.00 C ATOM 918 O ASP A 63 69.144 -0.647 -3.278 1.00 1.00 O ATOM 919 CB ASP A 63 67.543 -0.156 -0.753 1.00 1.00 C ATOM 920 CG ASP A 63 66.051 -0.176 -1.090 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.437 0.877 -1.039 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.546 -1.245 -1.395 1.00 1.00 O ATOM 0 H ASP A 63 66.501 2.046 -1.322 1.00 1.00 H new ATOM 0 HA ASP A 63 69.232 1.091 -1.218 1.00 1.00 H new ATOM 0 HB2 ASP A 63 67.974 -1.146 -0.904 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.686 0.097 0.297 1.00 1.00 H new ATOM 927 N ILE A 64 67.728 0.873 -4.002 1.00 1.00 N ATOM 928 CA ILE A 64 67.822 0.387 -5.407 1.00 1.00 C ATOM 929 C ILE A 64 67.003 1.318 -6.302 1.00 1.00 C ATOM 930 O ILE A 64 65.960 0.958 -6.807 1.00 1.00 O ATOM 931 CB ILE A 64 67.274 -1.043 -5.494 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.065 -1.443 -6.965 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.941 -1.124 -4.745 1.00 1.00 C ATOM 934 CD1 ILE A 64 67.247 -2.956 -7.118 1.00 1.00 C ATOM 0 H ILE A 64 67.102 1.666 -3.863 1.00 1.00 H new ATOM 0 HA ILE A 64 68.862 0.384 -5.735 1.00 1.00 H new ATOM 0 HB ILE A 64 67.991 -1.727 -5.041 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.067 -1.152 -7.293 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.776 -0.915 -7.600 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.550 -2.140 -4.806 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.094 -0.856 -3.700 1.00 1.00 H new ATOM 0 HG23 ILE A 64 65.228 -0.433 -5.195 1.00 1.00 H new ATOM 0 HD11 ILE A 64 67.098 -3.237 -8.161 1.00 1.00 H new ATOM 0 HD12 ILE A 64 68.254 -3.235 -6.807 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.518 -3.475 -6.495 1.00 1.00 H new ATOM 946 N THR A 65 67.465 2.522 -6.497 1.00 1.00 N ATOM 947 CA THR A 65 66.707 3.475 -7.356 1.00 1.00 C ATOM 948 C THR A 65 66.263 2.751 -8.626 1.00 1.00 C ATOM 949 O THR A 65 65.295 3.117 -9.262 1.00 1.00 O ATOM 950 CB THR A 65 67.602 4.662 -7.724 1.00 1.00 C ATOM 951 OG1 THR A 65 68.176 5.205 -6.544 1.00 1.00 O ATOM 952 CG2 THR A 65 66.768 5.734 -8.427 1.00 1.00 C ATOM 0 H THR A 65 68.331 2.886 -6.101 1.00 1.00 H new ATOM 0 HA THR A 65 65.834 3.843 -6.817 1.00 1.00 H new ATOM 0 HB THR A 65 68.395 4.325 -8.392 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.750 5.964 -6.779 1.00 1.00 H new ATOM 0 HG21 THR A 65 67.406 6.578 -8.688 1.00 1.00 H new ATOM 0 HG22 THR A 65 66.329 5.317 -9.333 1.00 1.00 H new ATOM 0 HG23 THR A 65 65.974 6.072 -7.761 1.00 1.00 H new ATOM 960 N VAL A 66 66.967 1.715 -8.988 1.00 1.00 N ATOM 961 CA VAL A 66 66.604 0.940 -10.206 1.00 1.00 C ATOM 962 C VAL A 66 67.219 -0.457 -10.089 1.00 1.00 C ATOM 963 O VAL A 66 66.536 -1.430 -9.838 1.00 1.00 O ATOM 964 CB VAL A 66 67.155 1.645 -11.458 1.00 1.00 C ATOM 965 CG1 VAL A 66 66.034 2.416 -12.164 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.260 2.624 -11.050 1.00 1.00 C ATOM 0 H VAL A 66 67.786 1.369 -8.487 1.00 1.00 H new ATOM 0 HA VAL A 66 65.520 0.869 -10.294 1.00 1.00 H new ATOM 0 HB VAL A 66 67.559 0.894 -12.138 1.00 1.00 H new ATOM 0 HG11 VAL A 66 66.434 2.911 -13.049 1.00 1.00 H new ATOM 0 HG12 VAL A 66 65.247 1.723 -12.461 1.00 1.00 H new ATOM 0 HG13 VAL A 66 65.623 3.163 -11.485 1.00 1.00 H new ATOM 0 HG21 VAL A 66 68.650 3.123 -11.937 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.853 3.368 -10.365 1.00 1.00 H new ATOM 0 HG23 VAL A 66 69.065 2.079 -10.557 1.00 1.00 H new ATOM 976 N ILE A 67 68.510 -0.555 -10.262 1.00 1.00 N ATOM 977 CA ILE A 67 69.192 -1.876 -10.155 1.00 1.00 C ATOM 978 C ILE A 67 70.475 -1.708 -9.338 1.00 1.00 C ATOM 979 O ILE A 67 71.523 -1.402 -9.871 1.00 1.00 O ATOM 980 CB ILE A 67 69.535 -2.388 -11.557 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.244 -2.774 -12.285 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.445 -3.614 -11.450 1.00 1.00 C ATOM 983 CD1 ILE A 67 68.536 -2.962 -13.774 1.00 1.00 C ATOM 0 H ILE A 67 69.125 0.230 -10.475 1.00 1.00 H new ATOM 0 HA ILE A 67 68.536 -2.594 -9.663 1.00 1.00 H new ATOM 0 HB ILE A 67 70.050 -1.605 -12.113 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.837 -3.694 -11.864 1.00 1.00 H new ATOM 0 HG13 ILE A 67 67.490 -1.999 -12.146 1.00 1.00 H new ATOM 0 HG21 ILE A 67 70.687 -3.976 -12.449 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.364 -3.341 -10.930 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.933 -4.400 -10.894 1.00 1.00 H new ATOM 0 HD11 ILE A 67 67.618 -3.237 -14.293 1.00 1.00 H new ATOM 0 HD12 ILE A 67 68.923 -2.031 -14.189 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.276 -3.752 -13.903 1.00 1.00 H new ATOM 995 N CYS A 68 70.406 -1.899 -8.049 1.00 1.00 N ATOM 996 CA CYS A 68 71.628 -1.741 -7.213 1.00 1.00 C ATOM 997 C CYS A 68 72.631 -2.847 -7.566 1.00 1.00 C ATOM 998 O CYS A 68 72.265 -3.996 -7.714 1.00 1.00 O ATOM 999 CB CYS A 68 71.249 -1.842 -5.730 1.00 1.00 C ATOM 1000 SG CYS A 68 71.535 -0.246 -4.917 1.00 1.00 S ATOM 0 H CYS A 68 69.560 -2.157 -7.541 1.00 1.00 H new ATOM 0 HA CYS A 68 72.079 -0.767 -7.404 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.202 -2.129 -5.631 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.840 -2.619 -5.246 1.00 1.00 H new ATOM 0 HG CYS A 68 70.691 -0.099 -3.940 1.00 1.00 H new ATOM 1005 N PRO A 69 73.892 -2.510 -7.701 1.00 1.00 N ATOM 1006 CA PRO A 69 74.952 -3.498 -8.041 1.00 1.00 C ATOM 1007 C PRO A 69 74.764 -4.833 -7.312 1.00 1.00 C ATOM 1008 O PRO A 69 75.313 -5.845 -7.700 1.00 1.00 O ATOM 1009 CB PRO A 69 76.238 -2.812 -7.578 1.00 1.00 C ATOM 1010 CG PRO A 69 75.966 -1.344 -7.683 1.00 1.00 C ATOM 1011 CD PRO A 69 74.449 -1.153 -7.547 1.00 1.00 C ATOM 0 HA PRO A 69 74.946 -3.752 -9.101 1.00 1.00 H new ATOM 0 HB2 PRO A 69 76.487 -3.093 -6.555 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.084 -3.100 -8.202 1.00 1.00 H new ATOM 0 HG2 PRO A 69 76.494 -0.798 -6.901 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.319 -0.955 -8.638 1.00 1.00 H new ATOM 0 HD2 PRO A 69 74.188 -0.724 -6.580 1.00 1.00 H new ATOM 0 HD3 PRO A 69 74.064 -0.477 -8.310 1.00 1.00 H new ATOM 1019 N TRP A 70 73.996 -4.845 -6.256 1.00 1.00 N ATOM 1020 CA TRP A 70 73.782 -6.116 -5.507 1.00 1.00 C ATOM 1021 C TRP A 70 73.144 -7.157 -6.430 1.00 1.00 C ATOM 1022 O TRP A 70 72.850 -8.263 -6.020 1.00 1.00 O ATOM 1023 CB TRP A 70 72.860 -5.862 -4.312 1.00 1.00 C ATOM 1024 CG TRP A 70 72.688 -7.133 -3.544 1.00 1.00 C ATOM 1025 CD1 TRP A 70 73.698 -7.870 -3.027 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.456 -7.830 -3.199 1.00 1.00 C ATOM 1027 NE1 TRP A 70 73.165 -8.974 -2.386 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.786 -8.993 -2.464 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.097 -7.567 -3.449 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.803 -9.866 -1.996 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.105 -8.443 -2.979 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.458 -9.590 -2.253 1.00 1.00 C ATOM 0 H TRP A 70 73.509 -4.031 -5.880 1.00 1.00 H new ATOM 0 HA TRP A 70 74.743 -6.487 -5.151 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.282 -5.089 -3.670 1.00 1.00 H new ATOM 0 HB3 TRP A 70 71.892 -5.497 -4.656 1.00 1.00 H new ATOM 0 HD1 TRP A 70 74.749 -7.635 -3.102 1.00 1.00 H new ATOM 0 HE1 TRP A 70 73.722 -9.686 -1.914 1.00 1.00 H new ATOM 0 HE3 TRP A 70 69.815 -6.686 -4.006 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 71.080 -10.749 -1.439 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.065 -8.232 -3.178 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.691 -10.259 -1.893 1.00 1.00 H new ATOM 1043 N GLU A 71 72.928 -6.813 -7.672 1.00 1.00 N ATOM 1044 CA GLU A 71 72.310 -7.782 -8.626 1.00 1.00 C ATOM 1045 C GLU A 71 73.139 -7.828 -9.911 1.00 1.00 C ATOM 1046 O GLU A 71 73.474 -8.885 -10.407 1.00 1.00 O ATOM 1047 CB GLU A 71 70.885 -7.331 -8.955 1.00 1.00 C ATOM 1048 CG GLU A 71 70.013 -7.439 -7.702 1.00 1.00 C ATOM 1049 CD GLU A 71 68.661 -6.773 -7.961 1.00 1.00 C ATOM 1050 OE1 GLU A 71 68.654 -5.691 -8.525 1.00 1.00 O ATOM 1051 OE2 GLU A 71 67.655 -7.356 -7.592 1.00 1.00 O ATOM 0 H GLU A 71 73.153 -5.901 -8.068 1.00 1.00 H new ATOM 0 HA GLU A 71 72.283 -8.774 -8.174 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.892 -6.303 -9.318 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.472 -7.948 -9.753 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.869 -8.486 -7.436 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.510 -6.961 -6.858 1.00 1.00 H new ATOM 1058 N ALA A 72 73.471 -6.690 -10.455 1.00 1.00 N ATOM 1059 CA ALA A 72 74.277 -6.671 -11.709 1.00 1.00 C ATOM 1060 C ALA A 72 75.668 -7.246 -11.433 1.00 1.00 C ATOM 1061 O ALA A 72 75.961 -8.376 -11.772 1.00 1.00 O ATOM 1062 CB ALA A 72 74.411 -5.230 -12.206 1.00 1.00 C ATOM 0 H ALA A 72 73.220 -5.773 -10.086 1.00 1.00 H new ATOM 0 HA ALA A 72 73.780 -7.274 -12.469 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.000 -5.215 -13.123 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.421 -4.820 -12.404 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.908 -4.628 -11.445 1.00 1.00 H new ATOM 1068 N CYS A 73 76.529 -6.478 -10.824 1.00 1.00 N ATOM 1069 CA CYS A 73 77.901 -6.981 -10.532 1.00 1.00 C ATOM 1070 C CYS A 73 77.850 -7.947 -9.345 1.00 1.00 C ATOM 1071 O CYS A 73 78.683 -7.904 -8.461 1.00 1.00 O ATOM 1072 CB CYS A 73 78.816 -5.799 -10.195 1.00 1.00 C ATOM 1073 SG CYS A 73 80.500 -6.159 -10.762 1.00 1.00 S ATOM 0 H CYS A 73 76.342 -5.524 -10.516 1.00 1.00 H new ATOM 0 HA CYS A 73 78.291 -7.504 -11.405 1.00 1.00 H new ATOM 0 HB2 CYS A 73 78.446 -4.891 -10.672 1.00 1.00 H new ATOM 0 HB3 CYS A 73 78.813 -5.618 -9.120 1.00 1.00 H new ATOM 0 HG CYS A 73 81.277 -5.156 -10.479 1.00 1.00 H new ATOM 1078 N ASN A 74 76.878 -8.817 -9.316 1.00 1.00 N ATOM 1079 CA ASN A 74 76.775 -9.783 -8.185 1.00 1.00 C ATOM 1080 C ASN A 74 77.737 -10.952 -8.417 1.00 1.00 C ATOM 1081 O ASN A 74 77.679 -11.958 -7.739 1.00 1.00 O ATOM 1082 CB ASN A 74 75.343 -10.313 -8.097 1.00 1.00 C ATOM 1083 CG ASN A 74 75.179 -11.135 -6.818 1.00 1.00 C ATOM 1084 OD1 ASN A 74 75.278 -12.346 -6.844 1.00 1.00 O ATOM 1085 ND2 ASN A 74 74.930 -10.525 -5.692 1.00 1.00 N ATOM 0 H ASN A 74 76.151 -8.901 -10.026 1.00 1.00 H new ATOM 0 HA ASN A 74 77.036 -9.279 -7.254 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.636 -9.483 -8.101 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.118 -10.928 -8.968 1.00 1.00 H new ATOM 0 HD21 ASN A 74 74.818 -11.064 -4.834 1.00 1.00 H new ATOM 0 HD22 ASN A 74 74.847 -9.509 -5.670 1.00 1.00 H new ATOM 1092 N HIS A 75 78.621 -10.828 -9.370 1.00 1.00 N ATOM 1093 CA HIS A 75 79.583 -11.934 -9.644 1.00 1.00 C ATOM 1094 C HIS A 75 80.762 -11.839 -8.671 1.00 1.00 C ATOM 1095 O HIS A 75 81.433 -12.814 -8.397 1.00 1.00 O ATOM 1096 CB HIS A 75 80.098 -11.816 -11.083 1.00 1.00 C ATOM 1097 CG HIS A 75 79.116 -12.455 -12.028 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.800 -13.805 -11.963 1.00 1.00 N ATOM 1099 CD2 HIS A 75 78.375 -11.945 -13.066 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.905 -14.059 -12.936 1.00 1.00 C ATOM 1101 NE2 HIS A 75 77.614 -12.961 -13.634 1.00 1.00 N ATOM 0 H HIS A 75 78.719 -10.009 -9.970 1.00 1.00 H new ATOM 0 HA HIS A 75 79.081 -12.893 -9.514 1.00 1.00 H new ATOM 0 HB2 HIS A 75 80.239 -10.767 -11.344 1.00 1.00 H new ATOM 0 HB3 HIS A 75 81.071 -12.300 -11.172 1.00 1.00 H new ATOM 0 HD2 HIS A 75 78.382 -10.915 -13.391 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.476 -15.031 -13.127 1.00 1.00 H new ATOM 0 HE2 HIS A 75 76.969 -12.883 -14.420 1.00 1.00 H new ATOM 1110 N CYS A 76 81.023 -10.671 -8.153 1.00 1.00 N ATOM 1111 CA CYS A 76 82.163 -10.513 -7.205 1.00 1.00 C ATOM 1112 C CYS A 76 81.716 -10.903 -5.795 1.00 1.00 C ATOM 1113 O CYS A 76 82.426 -10.700 -4.830 1.00 1.00 O ATOM 1114 CB CYS A 76 82.626 -9.055 -7.207 1.00 1.00 C ATOM 1115 SG CYS A 76 81.196 -7.969 -6.966 1.00 1.00 S ATOM 0 H CYS A 76 80.497 -9.819 -8.345 1.00 1.00 H new ATOM 0 HA CYS A 76 82.985 -11.158 -7.515 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.357 -8.893 -6.415 1.00 1.00 H new ATOM 0 HB3 CYS A 76 83.120 -8.820 -8.150 1.00 1.00 H new ATOM 0 HG CYS A 76 80.413 -8.046 -8.001 1.00 1.00 H new ATOM 1120 N GLU A 77 80.545 -11.461 -5.667 1.00 1.00 N ATOM 1121 CA GLU A 77 80.056 -11.861 -4.317 1.00 1.00 C ATOM 1122 C GLU A 77 80.926 -13.000 -3.773 1.00 1.00 C ATOM 1123 O GLU A 77 82.094 -12.820 -3.493 1.00 1.00 O ATOM 1124 CB GLU A 77 78.600 -12.321 -4.424 1.00 1.00 C ATOM 1125 CG GLU A 77 77.990 -12.420 -3.024 1.00 1.00 C ATOM 1126 CD GLU A 77 76.521 -12.830 -3.135 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.202 -13.580 -4.043 1.00 1.00 O ATOM 1128 OE2 GLU A 77 75.739 -12.385 -2.311 1.00 1.00 O ATOM 0 H GLU A 77 79.906 -11.657 -6.437 1.00 1.00 H new ATOM 0 HA GLU A 77 80.117 -11.012 -3.637 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.030 -11.618 -5.032 1.00 1.00 H new ATOM 0 HB3 GLU A 77 78.549 -13.289 -4.923 1.00 1.00 H new ATOM 0 HG2 GLU A 77 78.538 -13.150 -2.428 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.073 -11.462 -2.511 1.00 1.00 H new ATOM 1135 N LEU A 78 80.368 -14.170 -3.619 1.00 1.00 N ATOM 1136 CA LEU A 78 81.165 -15.315 -3.093 1.00 1.00 C ATOM 1137 C LEU A 78 81.850 -14.909 -1.785 1.00 1.00 C ATOM 1138 O LEU A 78 81.244 -14.911 -0.732 1.00 1.00 O ATOM 1139 CB LEU A 78 82.221 -15.724 -4.129 1.00 1.00 C ATOM 1140 CG LEU A 78 81.610 -16.721 -5.124 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.345 -16.630 -6.462 1.00 1.00 C ATOM 1142 CD2 LEU A 78 81.737 -18.147 -4.574 1.00 1.00 C ATOM 0 H LEU A 78 79.394 -14.383 -3.835 1.00 1.00 H new ATOM 0 HA LEU A 78 80.503 -16.160 -2.902 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.585 -14.844 -4.659 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.079 -16.173 -3.630 1.00 1.00 H new ATOM 0 HG LEU A 78 80.557 -16.479 -5.268 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.909 -17.339 -7.166 1.00 1.00 H new ATOM 0 HD12 LEU A 78 82.252 -15.620 -6.860 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.399 -16.867 -6.315 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.302 -18.851 -5.284 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.790 -18.387 -4.424 1.00 1.00 H new ATOM 0 HD23 LEU A 78 81.210 -18.218 -3.623 1.00 1.00 H new