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 Single : A 60 CYS SG : rot 180:sc= 0.00278 USER MOD Single : A 62 THR OG1 : rot -72:sc= -1.02 USER MOD Single : A 65 THR OG1 : rot -57:sc= 0.808 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.36 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.62 K(o=-0.62,f=-0.12) USER MOD Single : A 75 HIS : no HD1:sc= -0.351 X(o=-0.35,f=-0.64) USER MOD Single : A 76 CYS SG : rot 8:sc= -0.394 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.555 12.882 -3.192 1.00 1.00 N ATOM 878 CA GLY A 59 74.163 12.512 -4.582 1.00 1.00 C ATOM 879 C GLY A 59 74.498 11.041 -4.834 1.00 1.00 C ATOM 880 O GLY A 59 75.425 10.718 -5.550 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.096 12.683 -4.728 1.00 1.00 H new ATOM 0 HA3 GLY A 59 74.688 13.143 -5.299 1.00 1.00 H new ATOM 884 N CYS A 60 73.751 10.145 -4.248 1.00 1.00 N ATOM 885 CA CYS A 60 74.027 8.695 -4.452 1.00 1.00 C ATOM 886 C CYS A 60 73.622 8.290 -5.871 1.00 1.00 C ATOM 887 O CYS A 60 72.637 7.609 -6.075 1.00 1.00 O ATOM 888 CB CYS A 60 73.223 7.876 -3.439 1.00 1.00 C ATOM 889 SG CYS A 60 73.587 8.460 -1.765 1.00 1.00 S ATOM 0 H CYS A 60 72.962 10.355 -3.637 1.00 1.00 H new ATOM 0 HA CYS A 60 75.091 8.506 -4.312 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.157 7.970 -3.644 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.473 6.819 -3.529 1.00 1.00 H new ATOM 0 HG CYS A 60 72.902 7.766 -0.905 1.00 1.00 H new ATOM 894 N GLY A 61 74.376 8.700 -6.855 1.00 1.00 N ATOM 895 CA GLY A 61 74.035 8.334 -8.261 1.00 1.00 C ATOM 896 C GLY A 61 74.751 7.034 -8.635 1.00 1.00 C ATOM 897 O GLY A 61 75.955 7.004 -8.790 1.00 1.00 O ATOM 0 H GLY A 61 75.213 9.272 -6.747 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.957 8.212 -8.365 1.00 1.00 H new ATOM 0 HA3 GLY A 61 74.332 9.134 -8.939 1.00 1.00 H new ATOM 901 N THR A 62 74.021 5.958 -8.778 1.00 1.00 N ATOM 902 CA THR A 62 74.667 4.661 -9.136 1.00 1.00 C ATOM 903 C THR A 62 73.608 3.559 -9.239 1.00 1.00 C ATOM 904 O THR A 62 73.359 2.831 -8.300 1.00 1.00 O ATOM 905 CB THR A 62 75.693 4.282 -8.062 1.00 1.00 C ATOM 906 OG1 THR A 62 76.049 2.915 -8.212 1.00 1.00 O ATOM 907 CG2 THR A 62 75.089 4.505 -6.675 1.00 1.00 C ATOM 0 H THR A 62 73.008 5.922 -8.663 1.00 1.00 H new ATOM 0 HA THR A 62 75.168 4.769 -10.098 1.00 1.00 H new ATOM 0 HB THR A 62 76.582 4.904 -8.172 1.00 1.00 H new ATOM 0 HG1 THR A 62 75.304 2.349 -7.920 1.00 1.00 H new ATOM 0 HG21 THR A 62 75.820 4.235 -5.912 1.00 1.00 H new ATOM 0 HG22 THR A 62 74.816 5.554 -6.561 1.00 1.00 H new ATOM 0 HG23 THR A 62 74.200 3.885 -6.561 1.00 1.00 H new ATOM 915 N ASP A 63 72.984 3.426 -10.377 1.00 1.00 N ATOM 916 CA ASP A 63 71.946 2.368 -10.538 1.00 1.00 C ATOM 917 C ASP A 63 72.611 0.987 -10.567 1.00 1.00 C ATOM 918 O ASP A 63 73.241 0.612 -11.536 1.00 1.00 O ATOM 919 CB ASP A 63 71.186 2.592 -11.848 1.00 1.00 C ATOM 920 CG ASP A 63 72.183 2.746 -12.998 1.00 1.00 C ATOM 921 OD1 ASP A 63 73.365 2.865 -12.720 1.00 1.00 O ATOM 922 OD2 ASP A 63 71.748 2.741 -14.138 1.00 1.00 O ATOM 0 H ASP A 63 73.148 4.003 -11.202 1.00 1.00 H new ATOM 0 HA ASP A 63 71.252 2.417 -9.699 1.00 1.00 H new ATOM 0 HB2 ASP A 63 70.519 1.752 -12.042 1.00 1.00 H new ATOM 0 HB3 ASP A 63 70.563 3.483 -11.771 1.00 1.00 H new ATOM 927 N ILE A 64 72.466 0.223 -9.516 1.00 1.00 N ATOM 928 CA ILE A 64 73.076 -1.140 -9.486 1.00 1.00 C ATOM 929 C ILE A 64 74.582 -1.027 -9.744 1.00 1.00 C ATOM 930 O ILE A 64 75.283 -2.012 -9.845 1.00 1.00 O ATOM 931 CB ILE A 64 72.406 -2.006 -10.573 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.236 -2.777 -9.958 1.00 1.00 C ATOM 933 CG2 ILE A 64 73.426 -2.996 -11.139 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.190 -1.790 -9.438 1.00 1.00 C ATOM 0 H ILE A 64 71.951 0.484 -8.676 1.00 1.00 H new ATOM 0 HA ILE A 64 72.923 -1.604 -8.512 1.00 1.00 H new ATOM 0 HB ILE A 64 72.040 -1.364 -11.375 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.790 -3.437 -10.702 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.591 -3.409 -9.144 1.00 1.00 H new ATOM 0 HG21 ILE A 64 72.952 -3.608 -11.907 1.00 1.00 H new ATOM 0 HG22 ILE A 64 74.261 -2.448 -11.576 1.00 1.00 H new ATOM 0 HG23 ILE A 64 73.792 -3.639 -10.338 1.00 1.00 H new ATOM 0 HD11 ILE A 64 69.357 -2.340 -9.000 1.00 1.00 H new ATOM 0 HD12 ILE A 64 70.640 -1.149 -8.680 1.00 1.00 H new ATOM 0 HD13 ILE A 64 69.827 -1.177 -10.263 1.00 1.00 H new ATOM 946 N THR A 65 75.082 0.167 -9.858 1.00 1.00 N ATOM 947 CA THR A 65 76.538 0.351 -10.128 1.00 1.00 C ATOM 948 C THR A 65 76.997 -0.690 -11.150 1.00 1.00 C ATOM 949 O THR A 65 78.056 -1.269 -11.030 1.00 1.00 O ATOM 950 CB THR A 65 77.354 0.216 -8.830 1.00 1.00 C ATOM 951 OG1 THR A 65 78.731 0.414 -9.116 1.00 1.00 O ATOM 952 CG2 THR A 65 77.149 -1.180 -8.239 1.00 1.00 C ATOM 0 H THR A 65 74.545 1.031 -9.776 1.00 1.00 H new ATOM 0 HA THR A 65 76.701 1.352 -10.528 1.00 1.00 H new ATOM 0 HB THR A 65 77.021 0.964 -8.111 1.00 1.00 H new ATOM 0 HG1 THR A 65 79.020 -0.232 -9.794 1.00 1.00 H new ATOM 0 HG21 THR A 65 77.727 -1.275 -7.320 1.00 1.00 H new ATOM 0 HG22 THR A 65 76.092 -1.331 -8.020 1.00 1.00 H new ATOM 0 HG23 THR A 65 77.481 -1.931 -8.956 1.00 1.00 H new ATOM 960 N VAL A 66 76.191 -0.930 -12.153 1.00 1.00 N ATOM 961 CA VAL A 66 76.551 -1.937 -13.191 1.00 1.00 C ATOM 962 C VAL A 66 76.525 -3.328 -12.558 1.00 1.00 C ATOM 963 O VAL A 66 75.877 -4.232 -13.047 1.00 1.00 O ATOM 964 CB VAL A 66 77.948 -1.644 -13.751 1.00 1.00 C ATOM 965 CG1 VAL A 66 78.141 -2.401 -15.067 1.00 1.00 C ATOM 966 CG2 VAL A 66 78.090 -0.141 -14.003 1.00 1.00 C ATOM 0 H VAL A 66 75.293 -0.467 -12.296 1.00 1.00 H new ATOM 0 HA VAL A 66 75.834 -1.889 -14.010 1.00 1.00 H new ATOM 0 HB VAL A 66 78.702 -1.967 -13.033 1.00 1.00 H new ATOM 0 HG11 VAL A 66 79.134 -2.192 -15.465 1.00 1.00 H new ATOM 0 HG12 VAL A 66 78.039 -3.472 -14.889 1.00 1.00 H new ATOM 0 HG13 VAL A 66 77.387 -2.079 -15.786 1.00 1.00 H new ATOM 0 HG21 VAL A 66 79.083 0.069 -14.401 1.00 1.00 H new ATOM 0 HG22 VAL A 66 77.336 0.180 -14.721 1.00 1.00 H new ATOM 0 HG23 VAL A 66 77.953 0.399 -13.066 1.00 1.00 H new ATOM 976 N ILE A 67 77.213 -3.499 -11.461 1.00 1.00 N ATOM 977 CA ILE A 67 77.224 -4.821 -10.772 1.00 1.00 C ATOM 978 C ILE A 67 77.070 -4.596 -9.270 1.00 1.00 C ATOM 979 O ILE A 67 78.042 -4.434 -8.559 1.00 1.00 O ATOM 980 CB ILE A 67 78.551 -5.537 -11.042 1.00 1.00 C ATOM 981 CG1 ILE A 67 78.676 -5.829 -12.539 1.00 1.00 C ATOM 982 CG2 ILE A 67 78.590 -6.852 -10.262 1.00 1.00 C ATOM 983 CD1 ILE A 67 79.830 -5.014 -13.124 1.00 1.00 C ATOM 0 H ILE A 67 77.771 -2.774 -11.010 1.00 1.00 H new ATOM 0 HA ILE A 67 76.404 -5.434 -11.146 1.00 1.00 H new ATOM 0 HB ILE A 67 79.378 -4.902 -10.724 1.00 1.00 H new ATOM 0 HG12 ILE A 67 78.850 -6.893 -12.699 1.00 1.00 H new ATOM 0 HG13 ILE A 67 77.745 -5.578 -13.048 1.00 1.00 H new ATOM 0 HG21 ILE A 67 79.534 -7.361 -10.454 1.00 1.00 H new ATOM 0 HG22 ILE A 67 78.500 -6.645 -9.196 1.00 1.00 H new ATOM 0 HG23 ILE A 67 77.764 -7.488 -10.579 1.00 1.00 H new ATOM 0 HD11 ILE A 67 79.919 -5.222 -14.190 1.00 1.00 H new ATOM 0 HD12 ILE A 67 79.636 -3.951 -12.977 1.00 1.00 H new ATOM 0 HD13 ILE A 67 80.759 -5.286 -12.623 1.00 1.00 H new ATOM 995 N CYS A 68 75.866 -4.586 -8.772 1.00 1.00 N ATOM 996 CA CYS A 68 75.680 -4.372 -7.311 1.00 1.00 C ATOM 997 C CYS A 68 76.020 -5.672 -6.569 1.00 1.00 C ATOM 998 O CYS A 68 75.505 -6.725 -6.887 1.00 1.00 O ATOM 999 CB CYS A 68 74.225 -3.970 -7.036 1.00 1.00 C ATOM 1000 SG CYS A 68 74.194 -2.397 -6.141 1.00 1.00 S ATOM 0 H CYS A 68 75.008 -4.716 -9.309 1.00 1.00 H new ATOM 0 HA CYS A 68 76.338 -3.576 -6.962 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.678 -3.878 -7.974 1.00 1.00 H new ATOM 0 HB3 CYS A 68 73.727 -4.743 -6.451 1.00 1.00 H new ATOM 0 HG CYS A 68 72.962 -2.054 -5.909 1.00 1.00 H new ATOM 1005 N PRO A 69 76.906 -5.611 -5.600 1.00 1.00 N ATOM 1006 CA PRO A 69 77.339 -6.811 -4.825 1.00 1.00 C ATOM 1007 C PRO A 69 76.188 -7.765 -4.480 1.00 1.00 C ATOM 1008 O PRO A 69 76.410 -8.888 -4.071 1.00 1.00 O ATOM 1009 CB PRO A 69 77.939 -6.213 -3.554 1.00 1.00 C ATOM 1010 CG PRO A 69 78.464 -4.877 -3.969 1.00 1.00 C ATOM 1011 CD PRO A 69 77.591 -4.394 -5.134 1.00 1.00 C ATOM 0 HA PRO A 69 78.032 -7.425 -5.401 1.00 1.00 H new ATOM 0 HB2 PRO A 69 77.188 -6.116 -2.770 1.00 1.00 H new ATOM 0 HB3 PRO A 69 78.734 -6.844 -3.157 1.00 1.00 H new ATOM 0 HG2 PRO A 69 78.424 -4.172 -3.139 1.00 1.00 H new ATOM 0 HG3 PRO A 69 79.508 -4.951 -4.274 1.00 1.00 H new ATOM 0 HD2 PRO A 69 76.879 -3.635 -4.810 1.00 1.00 H new ATOM 0 HD3 PRO A 69 78.194 -3.948 -5.925 1.00 1.00 H new ATOM 1019 N TRP A 70 74.966 -7.337 -4.632 1.00 1.00 N ATOM 1020 CA TRP A 70 73.825 -8.237 -4.300 1.00 1.00 C ATOM 1021 C TRP A 70 73.807 -9.424 -5.270 1.00 1.00 C ATOM 1022 O TRP A 70 73.440 -10.525 -4.909 1.00 1.00 O ATOM 1023 CB TRP A 70 72.505 -7.457 -4.405 1.00 1.00 C ATOM 1024 CG TRP A 70 71.597 -7.861 -3.289 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.431 -9.127 -2.841 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.728 -7.022 -2.472 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.518 -9.120 -1.804 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.055 -7.847 -1.538 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.461 -5.642 -2.451 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.149 -7.318 -0.615 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.552 -5.108 -1.526 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.898 -5.942 -0.610 1.00 1.00 C ATOM 0 H TRP A 70 74.708 -6.410 -4.969 1.00 1.00 H new ATOM 0 HA TRP A 70 73.941 -8.608 -3.282 1.00 1.00 H new ATOM 0 HB2 TRP A 70 72.699 -6.385 -4.360 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.029 -7.655 -5.365 1.00 1.00 H new ATOM 0 HD1 TRP A 70 71.931 -10.001 -3.231 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.222 -9.954 -1.297 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.959 -4.989 -3.152 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 68.647 -7.966 0.088 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.355 -4.046 -1.520 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.200 -5.523 0.100 1.00 1.00 H new ATOM 1043 N GLU A 71 74.199 -9.211 -6.497 1.00 1.00 N ATOM 1044 CA GLU A 71 74.201 -10.328 -7.489 1.00 1.00 C ATOM 1045 C GLU A 71 75.626 -10.861 -7.660 1.00 1.00 C ATOM 1046 O GLU A 71 75.844 -11.889 -8.270 1.00 1.00 O ATOM 1047 CB GLU A 71 73.684 -9.812 -8.834 1.00 1.00 C ATOM 1048 CG GLU A 71 72.358 -9.079 -8.625 1.00 1.00 C ATOM 1049 CD GLU A 71 71.355 -10.018 -7.952 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.448 -11.213 -8.180 1.00 1.00 O ATOM 1051 OE2 GLU A 71 70.512 -9.527 -7.219 1.00 1.00 O ATOM 0 H GLU A 71 74.518 -8.312 -6.857 1.00 1.00 H new ATOM 0 HA GLU A 71 73.556 -11.131 -7.133 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.416 -9.141 -9.283 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.547 -10.643 -9.526 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.513 -8.194 -8.009 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.965 -8.736 -9.582 1.00 1.00 H new ATOM 1058 N ALA A 72 76.599 -10.171 -7.129 1.00 1.00 N ATOM 1059 CA ALA A 72 78.007 -10.641 -7.266 1.00 1.00 C ATOM 1060 C ALA A 72 78.272 -11.791 -6.287 1.00 1.00 C ATOM 1061 O ALA A 72 78.416 -12.932 -6.680 1.00 1.00 O ATOM 1062 CB ALA A 72 78.963 -9.483 -6.964 1.00 1.00 C ATOM 0 H ALA A 72 76.480 -9.303 -6.607 1.00 1.00 H new ATOM 0 HA ALA A 72 78.169 -10.994 -8.285 1.00 1.00 H new ATOM 0 HB1 ALA A 72 79.993 -9.826 -7.064 1.00 1.00 H new ATOM 0 HB2 ALA A 72 78.782 -8.669 -7.666 1.00 1.00 H new ATOM 0 HB3 ALA A 72 78.796 -9.129 -5.947 1.00 1.00 H new ATOM 1068 N CYS A 73 78.348 -11.497 -5.017 1.00 1.00 N ATOM 1069 CA CYS A 73 78.615 -12.569 -4.017 1.00 1.00 C ATOM 1070 C CYS A 73 77.376 -13.456 -3.868 1.00 1.00 C ATOM 1071 O CYS A 73 77.454 -14.570 -3.391 1.00 1.00 O ATOM 1072 CB CYS A 73 78.959 -11.930 -2.665 1.00 1.00 C ATOM 1073 SG CYS A 73 80.451 -12.705 -1.994 1.00 1.00 S ATOM 0 H CYS A 73 78.237 -10.560 -4.629 1.00 1.00 H new ATOM 0 HA CYS A 73 79.453 -13.179 -4.354 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.116 -10.858 -2.787 1.00 1.00 H new ATOM 0 HB3 CYS A 73 78.128 -12.054 -1.970 1.00 1.00 H new ATOM 0 HG CYS A 73 80.745 -12.163 -0.850 1.00 1.00 H new ATOM 1078 N ASN A 74 76.232 -12.971 -4.271 1.00 1.00 N ATOM 1079 CA ASN A 74 74.989 -13.787 -4.151 1.00 1.00 C ATOM 1080 C ASN A 74 74.712 -14.076 -2.672 1.00 1.00 C ATOM 1081 O ASN A 74 73.789 -13.543 -2.089 1.00 1.00 O ATOM 1082 CB ASN A 74 75.165 -15.105 -4.912 1.00 1.00 C ATOM 1083 CG ASN A 74 73.791 -15.692 -5.240 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.555 -16.867 -5.037 1.00 1.00 O ATOM 1085 ND2 ASN A 74 72.867 -14.919 -5.742 1.00 1.00 N ATOM 0 H ASN A 74 76.105 -12.045 -4.678 1.00 1.00 H new ATOM 0 HA ASN A 74 74.149 -13.238 -4.576 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.728 -14.935 -5.830 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.740 -15.810 -4.311 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.948 -15.301 -5.964 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.064 -13.933 -5.913 1.00 1.00 H new ATOM 1092 N HIS A 75 75.508 -14.913 -2.061 1.00 1.00 N ATOM 1093 CA HIS A 75 75.298 -15.234 -0.620 1.00 1.00 C ATOM 1094 C HIS A 75 75.048 -13.936 0.155 1.00 1.00 C ATOM 1095 O HIS A 75 75.970 -13.279 0.596 1.00 1.00 O ATOM 1096 CB HIS A 75 76.550 -15.933 -0.074 1.00 1.00 C ATOM 1097 CG HIS A 75 76.609 -15.769 1.420 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.556 -16.134 2.246 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.587 -15.280 2.252 1.00 1.00 C ATOM 1100 CE1 HIS A 75 75.919 -15.863 3.512 1.00 1.00 C ATOM 1101 NE2 HIS A 75 77.146 -15.342 3.570 1.00 1.00 N ATOM 0 H HIS A 75 76.296 -15.389 -2.499 1.00 1.00 H new ATOM 0 HA HIS A 75 74.437 -15.892 -0.506 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.530 -16.992 -0.333 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.444 -15.510 -0.532 1.00 1.00 H new ATOM 0 HD2 HIS A 75 78.548 -14.906 1.933 1.00 1.00 H new ATOM 0 HE1 HIS A 75 75.295 -16.044 4.375 1.00 1.00 H new ATOM 0 HE2 HIS A 75 77.654 -15.050 4.405 1.00 1.00 H new ATOM 1110 N CYS A 76 73.809 -13.560 0.321 1.00 1.00 N ATOM 1111 CA CYS A 76 73.504 -12.302 1.060 1.00 1.00 C ATOM 1112 C CYS A 76 72.085 -12.375 1.629 1.00 1.00 C ATOM 1113 O CYS A 76 71.840 -12.006 2.760 1.00 1.00 O ATOM 1114 CB CYS A 76 73.608 -11.113 0.103 1.00 1.00 C ATOM 1115 SG CYS A 76 75.337 -10.871 -0.375 1.00 1.00 S ATOM 0 H CYS A 76 72.995 -14.069 -0.023 1.00 1.00 H new ATOM 0 HA CYS A 76 74.216 -12.177 1.876 1.00 1.00 H new ATOM 0 HB2 CYS A 76 72.997 -11.290 -0.782 1.00 1.00 H new ATOM 0 HB3 CYS A 76 73.223 -10.213 0.582 1.00 1.00 H new ATOM 0 HG CYS A 76 76.053 -11.859 0.072 1.00 1.00 H new ATOM 1120 N GLU A 77 71.147 -12.845 0.853 1.00 1.00 N ATOM 1121 CA GLU A 77 69.746 -12.936 1.352 1.00 1.00 C ATOM 1122 C GLU A 77 69.639 -14.065 2.378 1.00 1.00 C ATOM 1123 O GLU A 77 68.854 -14.003 3.303 1.00 1.00 O ATOM 1124 CB GLU A 77 68.804 -13.222 0.180 1.00 1.00 C ATOM 1125 CG GLU A 77 67.372 -12.858 0.577 1.00 1.00 C ATOM 1126 CD GLU A 77 67.213 -11.337 0.580 1.00 1.00 C ATOM 1127 OE1 GLU A 77 67.740 -10.704 -0.320 1.00 1.00 O ATOM 1128 OE2 GLU A 77 66.568 -10.830 1.483 1.00 1.00 O ATOM 0 H GLU A 77 71.290 -13.169 -0.103 1.00 1.00 H new ATOM 0 HA GLU A 77 69.468 -11.992 1.821 1.00 1.00 H new ATOM 0 HB2 GLU A 77 69.108 -12.646 -0.694 1.00 1.00 H new ATOM 0 HB3 GLU A 77 68.860 -14.275 -0.097 1.00 1.00 H new ATOM 0 HG2 GLU A 77 66.665 -13.307 -0.121 1.00 1.00 H new ATOM 0 HG3 GLU A 77 67.144 -13.260 1.564 1.00 1.00 H new ATOM 1135 N LEU A 78 70.422 -15.098 2.222 1.00 1.00 N ATOM 1136 CA LEU A 78 70.364 -16.233 3.186 1.00 1.00 C ATOM 1137 C LEU A 78 70.340 -15.688 4.617 1.00 1.00 C ATOM 1138 O LEU A 78 69.805 -16.305 5.517 1.00 1.00 O ATOM 1139 CB LEU A 78 71.596 -17.123 2.996 1.00 1.00 C ATOM 1140 CG LEU A 78 71.453 -18.389 3.843 1.00 1.00 C ATOM 1141 CD1 LEU A 78 70.438 -19.329 3.190 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.809 -19.091 3.940 1.00 1.00 C ATOM 0 H LEU A 78 71.100 -15.205 1.467 1.00 1.00 H new ATOM 0 HA LEU A 78 69.462 -16.818 3.008 1.00 1.00 H new ATOM 0 HB2 LEU A 78 71.707 -17.388 1.944 1.00 1.00 H new ATOM 0 HB3 LEU A 78 72.496 -16.581 3.284 1.00 1.00 H new ATOM 0 HG LEU A 78 71.109 -18.121 4.842 1.00 1.00 H new ATOM 0 HD11 LEU A 78 70.336 -20.231 3.794 1.00 1.00 H new ATOM 0 HD12 LEU A 78 69.472 -18.829 3.119 1.00 1.00 H new ATOM 0 HD13 LEU A 78 70.781 -19.598 2.191 1.00 1.00 H new ATOM 0 HD21 LEU A 78 72.709 -19.993 4.543 1.00 1.00 H new ATOM 0 HD22 LEU A 78 73.152 -19.359 2.941 1.00 1.00 H new ATOM 0 HD23 LEU A 78 73.533 -18.422 4.405 1.00 1.00 H new