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 75 HIS : no HD1:sc= -0.417 K(o=-0.47,f=-1.5) USER MOD Set 1.2: A 76 CYS SG : rot 180:sc= -0.0495 USER MOD Single : A 60 CYS SG : rot -35:sc= 0.218 USER MOD Single : A 62 THR OG1 : rot -78:sc= 0.574 USER MOD Single : A 65 THR OG1 : rot -3:sc= 0.638 USER MOD Single : A 68 CYS SG : rot 43:sc=-0.00708 USER MOD Single : A 73 CYS SG : rot 1:sc= 1.21 USER MOD Single : A 74 ASN : amide:sc= -0.571 K(o=-0.57,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 70.652 13.052 5.378 1.00 1.00 N ATOM 878 CA GLY A 59 69.255 13.174 4.876 1.00 1.00 C ATOM 879 C GLY A 59 68.892 11.924 4.073 1.00 1.00 C ATOM 880 O GLY A 59 69.346 10.836 4.363 1.00 1.00 O ATOM 0 HA2 GLY A 59 68.566 13.295 5.712 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.158 14.062 4.251 1.00 1.00 H new ATOM 884 N CYS A 60 68.075 12.070 3.065 1.00 1.00 N ATOM 885 CA CYS A 60 67.686 10.887 2.247 1.00 1.00 C ATOM 886 C CYS A 60 67.243 9.751 3.172 1.00 1.00 C ATOM 887 O CYS A 60 67.092 8.620 2.755 1.00 1.00 O ATOM 888 CB CYS A 60 68.884 10.427 1.414 1.00 1.00 C ATOM 889 SG CYS A 60 68.359 9.127 0.269 1.00 1.00 S ATOM 0 H CYS A 60 67.661 12.956 2.774 1.00 1.00 H new ATOM 0 HA CYS A 60 66.864 11.158 1.584 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.300 11.268 0.860 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.673 10.054 2.067 1.00 1.00 H new ATOM 0 HG CYS A 60 67.455 8.387 0.838 1.00 1.00 H new ATOM 894 N GLY A 61 67.034 10.045 4.427 1.00 1.00 N ATOM 895 CA GLY A 61 66.601 8.984 5.380 1.00 1.00 C ATOM 896 C GLY A 61 66.905 9.432 6.810 1.00 1.00 C ATOM 897 O GLY A 61 66.179 9.124 7.733 1.00 1.00 O ATOM 0 H GLY A 61 67.145 10.974 4.833 1.00 1.00 H new ATOM 0 HA2 GLY A 61 65.534 8.791 5.267 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.119 8.050 5.162 1.00 1.00 H new ATOM 901 N THR A 62 67.973 10.160 6.998 1.00 1.00 N ATOM 902 CA THR A 62 68.332 10.635 8.367 1.00 1.00 C ATOM 903 C THR A 62 68.739 9.441 9.233 1.00 1.00 C ATOM 904 O THR A 62 69.717 9.490 9.952 1.00 1.00 O ATOM 905 CB THR A 62 67.132 11.345 9.006 1.00 1.00 C ATOM 906 OG1 THR A 62 66.314 10.388 9.664 1.00 1.00 O ATOM 907 CG2 THR A 62 66.320 12.055 7.922 1.00 1.00 C ATOM 0 H THR A 62 68.615 10.448 6.260 1.00 1.00 H new ATOM 0 HA THR A 62 69.165 11.334 8.295 1.00 1.00 H new ATOM 0 HB THR A 62 67.486 12.079 9.729 1.00 1.00 H new ATOM 0 HG1 THR A 62 65.776 9.906 9.001 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.468 12.559 8.377 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.949 12.789 7.418 1.00 1.00 H new ATOM 0 HG23 THR A 62 65.964 11.324 7.197 1.00 1.00 H new ATOM 915 N ASP A 63 67.998 8.370 9.171 1.00 1.00 N ATOM 916 CA ASP A 63 68.347 7.178 9.991 1.00 1.00 C ATOM 917 C ASP A 63 69.812 6.808 9.750 1.00 1.00 C ATOM 918 O ASP A 63 70.438 6.153 10.560 1.00 1.00 O ATOM 919 CB ASP A 63 67.447 6.005 9.596 1.00 1.00 C ATOM 920 CG ASP A 63 67.789 5.553 8.175 1.00 1.00 C ATOM 921 OD1 ASP A 63 68.304 6.365 7.424 1.00 1.00 O ATOM 922 OD2 ASP A 63 67.531 4.402 7.862 1.00 1.00 O ATOM 0 H ASP A 63 67.167 8.269 8.588 1.00 1.00 H new ATOM 0 HA ASP A 63 68.200 7.405 11.047 1.00 1.00 H new ATOM 0 HB2 ASP A 63 67.582 5.179 10.294 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.400 6.302 9.652 1.00 1.00 H new ATOM 927 N ILE A 64 70.365 7.226 8.643 1.00 1.00 N ATOM 928 CA ILE A 64 71.793 6.901 8.354 1.00 1.00 C ATOM 929 C ILE A 64 72.677 8.027 8.883 1.00 1.00 C ATOM 930 O ILE A 64 73.654 8.410 8.273 1.00 1.00 O ATOM 931 CB ILE A 64 71.990 6.743 6.844 1.00 1.00 C ATOM 932 CG1 ILE A 64 73.485 6.631 6.535 1.00 1.00 C ATOM 933 CG2 ILE A 64 71.411 7.962 6.123 1.00 1.00 C ATOM 934 CD1 ILE A 64 73.697 5.637 5.392 1.00 1.00 C ATOM 0 H ILE A 64 69.891 7.777 7.927 1.00 1.00 H new ATOM 0 HA ILE A 64 72.066 5.966 8.843 1.00 1.00 H new ATOM 0 HB ILE A 64 71.479 5.843 6.503 1.00 1.00 H new ATOM 0 HG12 ILE A 64 73.885 7.607 6.261 1.00 1.00 H new ATOM 0 HG13 ILE A 64 74.027 6.303 7.422 1.00 1.00 H new ATOM 0 HG21 ILE A 64 71.551 7.849 5.048 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.347 8.044 6.343 1.00 1.00 H new ATOM 0 HG23 ILE A 64 71.922 8.863 6.463 1.00 1.00 H new ATOM 0 HD11 ILE A 64 74.762 5.557 5.172 1.00 1.00 H new ATOM 0 HD12 ILE A 64 73.313 4.660 5.684 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.168 5.985 4.505 1.00 1.00 H new ATOM 946 N THR A 65 72.352 8.553 10.026 1.00 1.00 N ATOM 947 CA THR A 65 73.194 9.644 10.594 1.00 1.00 C ATOM 948 C THR A 65 74.646 9.174 10.565 1.00 1.00 C ATOM 949 O THR A 65 75.563 9.938 10.343 1.00 1.00 O ATOM 950 CB THR A 65 72.770 9.929 12.037 1.00 1.00 C ATOM 951 OG1 THR A 65 71.355 10.030 12.101 1.00 1.00 O ATOM 952 CG2 THR A 65 73.399 11.242 12.506 1.00 1.00 C ATOM 0 H THR A 65 71.547 8.280 10.590 1.00 1.00 H new ATOM 0 HA THR A 65 73.077 10.559 10.013 1.00 1.00 H new ATOM 0 HB THR A 65 73.107 9.117 12.682 1.00 1.00 H new ATOM 0 HG1 THR A 65 70.979 9.938 11.200 1.00 1.00 H new ATOM 0 HG21 THR A 65 73.096 11.444 13.534 1.00 1.00 H new ATOM 0 HG22 THR A 65 74.485 11.163 12.456 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.064 12.056 11.863 1.00 1.00 H new ATOM 960 N VAL A 66 74.841 7.902 10.771 1.00 1.00 N ATOM 961 CA VAL A 66 76.208 7.317 10.748 1.00 1.00 C ATOM 962 C VAL A 66 76.061 5.797 10.627 1.00 1.00 C ATOM 963 O VAL A 66 76.856 5.128 9.996 1.00 1.00 O ATOM 964 CB VAL A 66 76.950 7.666 12.051 1.00 1.00 C ATOM 965 CG1 VAL A 66 77.735 8.965 11.861 1.00 1.00 C ATOM 966 CG2 VAL A 66 75.935 7.847 13.181 1.00 1.00 C ATOM 0 H VAL A 66 74.095 7.231 10.958 1.00 1.00 H new ATOM 0 HA VAL A 66 76.779 7.716 9.910 1.00 1.00 H new ATOM 0 HB VAL A 66 77.638 6.859 12.303 1.00 1.00 H new ATOM 0 HG11 VAL A 66 78.260 9.211 12.784 1.00 1.00 H new ATOM 0 HG12 VAL A 66 78.458 8.839 11.055 1.00 1.00 H new ATOM 0 HG13 VAL A 66 77.047 9.772 11.608 1.00 1.00 H new ATOM 0 HG21 VAL A 66 76.459 8.094 14.104 1.00 1.00 H new ATOM 0 HG22 VAL A 66 75.247 8.654 12.927 1.00 1.00 H new ATOM 0 HG23 VAL A 66 75.374 6.922 13.318 1.00 1.00 H new ATOM 976 N ILE A 67 75.026 5.258 11.218 1.00 1.00 N ATOM 977 CA ILE A 67 74.777 3.789 11.142 1.00 1.00 C ATOM 978 C ILE A 67 73.286 3.561 10.899 1.00 1.00 C ATOM 979 O ILE A 67 72.488 3.619 11.814 1.00 1.00 O ATOM 980 CB ILE A 67 75.184 3.113 12.458 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.705 3.182 12.616 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.741 1.649 12.439 1.00 1.00 C ATOM 983 CD1 ILE A 67 77.077 4.411 13.447 1.00 1.00 C ATOM 0 H ILE A 67 74.335 5.781 11.756 1.00 1.00 H new ATOM 0 HA ILE A 67 75.366 3.361 10.330 1.00 1.00 H new ATOM 0 HB ILE A 67 74.706 3.626 13.293 1.00 1.00 H new ATOM 0 HG12 ILE A 67 77.072 2.277 13.101 1.00 1.00 H new ATOM 0 HG13 ILE A 67 77.181 3.234 11.637 1.00 1.00 H new ATOM 0 HG21 ILE A 67 75.030 1.169 13.374 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.658 1.598 12.325 1.00 1.00 H new ATOM 0 HG23 ILE A 67 75.218 1.135 11.605 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.160 4.460 13.559 1.00 1.00 H new ATOM 0 HD12 ILE A 67 76.723 5.311 12.944 1.00 1.00 H new ATOM 0 HD13 ILE A 67 76.613 4.339 14.431 1.00 1.00 H new ATOM 995 N CYS A 68 72.893 3.305 9.686 1.00 1.00 N ATOM 996 CA CYS A 68 71.446 3.082 9.418 1.00 1.00 C ATOM 997 C CYS A 68 70.995 1.799 10.127 1.00 1.00 C ATOM 998 O CYS A 68 71.739 0.844 10.224 1.00 1.00 O ATOM 999 CB CYS A 68 71.224 2.950 7.908 1.00 1.00 C ATOM 1000 SG CYS A 68 72.708 2.257 7.138 1.00 1.00 S ATOM 0 H CYS A 68 73.505 3.240 8.872 1.00 1.00 H new ATOM 0 HA CYS A 68 70.865 3.925 9.792 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.365 2.308 7.711 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.999 3.925 7.476 1.00 1.00 H new ATOM 0 HG CYS A 68 73.163 1.284 7.871 1.00 1.00 H new ATOM 1005 N PRO A 69 69.786 1.778 10.637 1.00 1.00 N ATOM 1006 CA PRO A 69 69.242 0.593 11.367 1.00 1.00 C ATOM 1007 C PRO A 69 69.092 -0.639 10.466 1.00 1.00 C ATOM 1008 O PRO A 69 69.654 -1.682 10.736 1.00 1.00 O ATOM 1009 CB PRO A 69 67.873 1.061 11.881 1.00 1.00 C ATOM 1010 CG PRO A 69 67.502 2.230 11.029 1.00 1.00 C ATOM 1011 CD PRO A 69 68.810 2.877 10.571 1.00 1.00 C ATOM 0 HA PRO A 69 69.915 0.276 12.164 1.00 1.00 H new ATOM 0 HB2 PRO A 69 67.131 0.266 11.800 1.00 1.00 H new ATOM 0 HB3 PRO A 69 67.925 1.343 12.933 1.00 1.00 H new ATOM 0 HG2 PRO A 69 66.908 1.911 10.173 1.00 1.00 H new ATOM 0 HG3 PRO A 69 66.895 2.940 11.591 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.726 3.278 9.561 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.095 3.705 11.220 1.00 1.00 H new ATOM 1019 N TRP A 70 68.343 -0.534 9.402 1.00 1.00 N ATOM 1020 CA TRP A 70 68.173 -1.710 8.503 1.00 1.00 C ATOM 1021 C TRP A 70 69.497 -1.988 7.782 1.00 1.00 C ATOM 1022 O TRP A 70 69.523 -2.335 6.618 1.00 1.00 O ATOM 1023 CB TRP A 70 67.062 -1.431 7.478 1.00 1.00 C ATOM 1024 CG TRP A 70 66.983 0.038 7.214 1.00 1.00 C ATOM 1025 CD1 TRP A 70 66.245 0.918 7.930 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.651 0.814 6.176 1.00 1.00 C ATOM 1027 NE1 TRP A 70 66.417 2.183 7.399 1.00 1.00 N ATOM 1028 CE2 TRP A 70 67.273 2.172 6.316 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.536 0.476 5.138 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.760 3.159 5.455 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.027 1.464 4.271 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.640 2.802 4.429 1.00 1.00 C ATOM 0 H TRP A 70 67.845 0.309 9.118 1.00 1.00 H new ATOM 0 HA TRP A 70 67.891 -2.582 9.093 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.265 -1.967 6.551 1.00 1.00 H new ATOM 0 HB3 TRP A 70 66.106 -1.795 7.854 1.00 1.00 H new ATOM 0 HD1 TRP A 70 65.623 0.672 8.778 1.00 1.00 H new ATOM 0 HE1 TRP A 70 65.966 3.022 7.763 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.840 -0.552 5.007 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 67.459 4.189 5.581 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.707 1.192 3.477 1.00 1.00 H new ATOM 0 HH2 TRP A 70 69.022 3.557 3.758 1.00 1.00 H new ATOM 1043 N GLU A 71 70.597 -1.837 8.469 1.00 1.00 N ATOM 1044 CA GLU A 71 71.920 -2.090 7.833 1.00 1.00 C ATOM 1045 C GLU A 71 73.025 -1.798 8.854 1.00 1.00 C ATOM 1046 O GLU A 71 73.750 -0.828 8.748 1.00 1.00 O ATOM 1047 CB GLU A 71 72.072 -1.179 6.604 1.00 1.00 C ATOM 1048 CG GLU A 71 72.212 -2.039 5.346 1.00 1.00 C ATOM 1049 CD GLU A 71 73.547 -2.786 5.384 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.099 -2.917 6.464 1.00 1.00 O ATOM 1051 OE2 GLU A 71 73.993 -3.215 4.333 1.00 1.00 O ATOM 0 H GLU A 71 70.635 -1.548 9.447 1.00 1.00 H new ATOM 0 HA GLU A 71 71.994 -3.129 7.513 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.206 -0.523 6.515 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.946 -0.538 6.719 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.387 -2.749 5.285 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.159 -1.412 4.456 1.00 1.00 H new ATOM 1058 N ALA A 72 73.154 -2.630 9.849 1.00 1.00 N ATOM 1059 CA ALA A 72 74.204 -2.402 10.880 1.00 1.00 C ATOM 1060 C ALA A 72 75.566 -2.825 10.327 1.00 1.00 C ATOM 1061 O ALA A 72 76.187 -3.747 10.818 1.00 1.00 O ATOM 1062 CB ALA A 72 73.878 -3.225 12.129 1.00 1.00 C ATOM 0 H ALA A 72 72.577 -3.459 9.993 1.00 1.00 H new ATOM 0 HA ALA A 72 74.234 -1.344 11.140 1.00 1.00 H new ATOM 0 HB1 ALA A 72 74.646 -3.059 12.885 1.00 1.00 H new ATOM 0 HB2 ALA A 72 72.909 -2.920 12.523 1.00 1.00 H new ATOM 0 HB3 ALA A 72 73.847 -4.283 11.870 1.00 1.00 H new ATOM 1068 N CYS A 73 76.039 -2.158 9.309 1.00 1.00 N ATOM 1069 CA CYS A 73 77.362 -2.523 8.730 1.00 1.00 C ATOM 1070 C CYS A 73 78.403 -2.598 9.849 1.00 1.00 C ATOM 1071 O CYS A 73 79.301 -3.415 9.821 1.00 1.00 O ATOM 1072 CB CYS A 73 77.783 -1.461 7.711 1.00 1.00 C ATOM 1073 SG CYS A 73 76.655 -1.502 6.296 1.00 1.00 S ATOM 0 H CYS A 73 75.566 -1.377 8.854 1.00 1.00 H new ATOM 0 HA CYS A 73 77.289 -3.492 8.235 1.00 1.00 H new ATOM 0 HB2 CYS A 73 77.769 -0.473 8.172 1.00 1.00 H new ATOM 0 HB3 CYS A 73 78.805 -1.644 7.380 1.00 1.00 H new ATOM 0 HG CYS A 73 75.749 -2.414 6.490 1.00 1.00 H new ATOM 1078 N ASN A 74 78.284 -1.751 10.835 1.00 1.00 N ATOM 1079 CA ASN A 74 79.261 -1.771 11.961 1.00 1.00 C ATOM 1080 C ASN A 74 80.687 -1.827 11.408 1.00 1.00 C ATOM 1081 O ASN A 74 81.484 -2.655 11.802 1.00 1.00 O ATOM 1082 CB ASN A 74 79.006 -3.001 12.835 1.00 1.00 C ATOM 1083 CG ASN A 74 77.671 -2.841 13.566 1.00 1.00 C ATOM 1084 OD1 ASN A 74 76.814 -2.096 13.133 1.00 1.00 O ATOM 1085 ND2 ASN A 74 77.458 -3.513 14.664 1.00 1.00 N ATOM 0 H ASN A 74 77.551 -1.045 10.910 1.00 1.00 H new ATOM 0 HA ASN A 74 79.141 -0.867 12.557 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.990 -3.900 12.219 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.815 -3.122 13.556 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.572 -3.413 15.159 1.00 1.00 H new ATOM 0 HD22 ASN A 74 78.178 -4.138 15.027 1.00 1.00 H new ATOM 1092 N HIS A 75 81.017 -0.951 10.499 1.00 1.00 N ATOM 1093 CA HIS A 75 82.393 -0.955 9.927 1.00 1.00 C ATOM 1094 C HIS A 75 82.682 -2.321 9.300 1.00 1.00 C ATOM 1095 O HIS A 75 83.687 -2.942 9.581 1.00 1.00 O ATOM 1096 CB HIS A 75 83.407 -0.678 11.042 1.00 1.00 C ATOM 1097 CG HIS A 75 84.699 -0.201 10.439 1.00 1.00 C ATOM 1098 ND1 HIS A 75 85.024 -0.430 9.110 1.00 1.00 N ATOM 1099 CD2 HIS A 75 85.759 0.494 10.970 1.00 1.00 C ATOM 1100 CE1 HIS A 75 86.232 0.117 8.885 1.00 1.00 C ATOM 1101 NE2 HIS A 75 86.723 0.691 9.985 1.00 1.00 N ATOM 0 H HIS A 75 80.394 -0.233 10.128 1.00 1.00 H new ATOM 0 HA HIS A 75 82.472 -0.182 9.162 1.00 1.00 H new ATOM 0 HB2 HIS A 75 83.014 0.073 11.727 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.578 -1.583 11.625 1.00 1.00 H new ATOM 0 HD2 HIS A 75 85.833 0.834 11.992 1.00 1.00 H new ATOM 0 HE1 HIS A 75 86.741 0.094 7.933 1.00 1.00 H new ATOM 0 HE2 HIS A 75 87.617 1.173 10.083 1.00 1.00 H new ATOM 1110 N CYS A 76 81.807 -2.791 8.451 1.00 1.00 N ATOM 1111 CA CYS A 76 82.026 -4.116 7.803 1.00 1.00 C ATOM 1112 C CYS A 76 82.140 -5.201 8.876 1.00 1.00 C ATOM 1113 O CYS A 76 83.024 -5.173 9.710 1.00 1.00 O ATOM 1114 CB CYS A 76 83.314 -4.075 6.977 1.00 1.00 C ATOM 1115 SG CYS A 76 83.349 -2.560 5.988 1.00 1.00 S ATOM 0 H CYS A 76 80.948 -2.313 8.178 1.00 1.00 H new ATOM 0 HA CYS A 76 81.183 -4.342 7.150 1.00 1.00 H new ATOM 0 HB2 CYS A 76 84.182 -4.112 7.635 1.00 1.00 H new ATOM 0 HB3 CYS A 76 83.369 -4.948 6.327 1.00 1.00 H new ATOM 0 HG CYS A 76 84.444 -2.524 5.288 1.00 1.00 H new ATOM 1120 N GLU A 77 81.254 -6.159 8.860 1.00 1.00 N ATOM 1121 CA GLU A 77 81.312 -7.246 9.878 1.00 1.00 C ATOM 1122 C GLU A 77 82.509 -8.159 9.575 1.00 1.00 C ATOM 1123 O GLU A 77 83.569 -8.011 10.149 1.00 1.00 O ATOM 1124 CB GLU A 77 80.006 -8.048 9.838 1.00 1.00 C ATOM 1125 CG GLU A 77 79.810 -8.777 11.169 1.00 1.00 C ATOM 1126 CD GLU A 77 78.811 -9.921 10.983 1.00 1.00 C ATOM 1127 OE1 GLU A 77 78.718 -10.425 9.876 1.00 1.00 O ATOM 1128 OE2 GLU A 77 78.157 -10.273 11.950 1.00 1.00 O ATOM 0 H GLU A 77 80.492 -6.236 8.186 1.00 1.00 H new ATOM 0 HA GLU A 77 81.434 -6.819 10.874 1.00 1.00 H new ATOM 0 HB2 GLU A 77 79.164 -7.382 9.649 1.00 1.00 H new ATOM 0 HB3 GLU A 77 80.034 -8.767 9.019 1.00 1.00 H new ATOM 0 HG2 GLU A 77 80.763 -9.167 11.526 1.00 1.00 H new ATOM 0 HG3 GLU A 77 79.446 -8.082 11.926 1.00 1.00 H new ATOM 1135 N LEU A 78 82.358 -9.093 8.671 1.00 1.00 N ATOM 1136 CA LEU A 78 83.502 -9.992 8.334 1.00 1.00 C ATOM 1137 C LEU A 78 83.327 -10.543 6.916 1.00 1.00 C ATOM 1138 O LEU A 78 84.058 -11.411 6.483 1.00 1.00 O ATOM 1139 CB LEU A 78 83.612 -11.136 9.362 1.00 1.00 C ATOM 1140 CG LEU A 78 82.439 -12.104 9.200 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.148 -11.312 8.987 1.00 1.00 C ATOM 1142 CD2 LEU A 78 82.687 -13.006 7.989 1.00 1.00 C ATOM 0 H LEU A 78 81.497 -9.271 8.154 1.00 1.00 H new ATOM 0 HA LEU A 78 84.429 -9.419 8.373 1.00 1.00 H new ATOM 0 HB2 LEU A 78 84.554 -11.668 9.226 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.619 -10.728 10.373 1.00 1.00 H new ATOM 0 HG LEU A 78 82.347 -12.715 10.098 1.00 1.00 H new ATOM 0 HD11 LEU A 78 80.312 -12.002 8.872 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.970 -10.668 9.848 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.240 -10.701 8.089 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.852 -13.696 7.872 1.00 1.00 H new ATOM 0 HD22 LEU A 78 82.779 -12.394 7.092 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.607 -13.571 8.139 1.00 1.00 H new