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 -116:sc= -0.868! USER MOD Single : A 62 THR OG1 : rot 45:sc= 0.363 USER MOD Single : A 65 THR OG1 : rot -28:sc= 0.653 USER MOD Single : A 68 CYS SG : rot -101:sc= -0.765 USER MOD Single : A 73 CYS SG : rot -11:sc= 0.719 USER MOD Single : A 74 ASN : amide:sc= -1.14 K(o=-1.1,f=-5.6!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 77.453 16.157 0.883 1.00 1.00 N ATOM 878 CA GLY A 59 76.244 16.904 1.340 1.00 1.00 C ATOM 879 C GLY A 59 75.112 16.710 0.330 1.00 1.00 C ATOM 880 O GLY A 59 74.718 17.630 -0.359 1.00 1.00 O ATOM 0 HA2 GLY A 59 75.934 16.549 2.323 1.00 1.00 H new ATOM 0 HA3 GLY A 59 76.476 17.964 1.443 1.00 1.00 H new ATOM 884 N CYS A 60 74.590 15.516 0.233 1.00 1.00 N ATOM 885 CA CYS A 60 73.487 15.252 -0.735 1.00 1.00 C ATOM 886 C CYS A 60 72.150 15.218 0.009 1.00 1.00 C ATOM 887 O CYS A 60 71.673 16.224 0.494 1.00 1.00 O ATOM 888 CB CYS A 60 73.725 13.904 -1.416 1.00 1.00 C ATOM 889 SG CYS A 60 72.314 13.506 -2.478 1.00 1.00 S ATOM 0 H CYS A 60 74.882 14.709 0.785 1.00 1.00 H new ATOM 0 HA CYS A 60 73.463 16.042 -1.485 1.00 1.00 H new ATOM 0 HB2 CYS A 60 74.640 13.940 -2.007 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.860 13.125 -0.666 1.00 1.00 H new ATOM 0 HG CYS A 60 71.724 12.436 -2.033 1.00 1.00 H new ATOM 894 N GLY A 61 71.545 14.063 0.101 1.00 1.00 N ATOM 895 CA GLY A 61 70.237 13.947 0.811 1.00 1.00 C ATOM 896 C GLY A 61 70.427 13.117 2.079 1.00 1.00 C ATOM 897 O GLY A 61 69.923 12.017 2.193 1.00 1.00 O ATOM 0 H GLY A 61 71.903 13.190 -0.287 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.857 14.937 1.063 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.497 13.478 0.162 1.00 1.00 H new ATOM 901 N THR A 62 71.156 13.638 3.030 1.00 1.00 N ATOM 902 CA THR A 62 71.397 12.893 4.302 1.00 1.00 C ATOM 903 C THR A 62 70.157 12.079 4.679 1.00 1.00 C ATOM 904 O THR A 62 69.165 12.613 5.132 1.00 1.00 O ATOM 905 CB THR A 62 71.703 13.891 5.420 1.00 1.00 C ATOM 906 OG1 THR A 62 70.742 14.937 5.394 1.00 1.00 O ATOM 907 CG2 THR A 62 73.102 14.475 5.217 1.00 1.00 C ATOM 0 H THR A 62 71.599 14.556 2.980 1.00 1.00 H new ATOM 0 HA THR A 62 72.240 12.216 4.165 1.00 1.00 H new ATOM 0 HB THR A 62 71.661 13.382 6.383 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.847 14.556 5.278 1.00 1.00 H new ATOM 0 HG21 THR A 62 73.319 15.186 6.014 1.00 1.00 H new ATOM 0 HG22 THR A 62 73.838 13.671 5.237 1.00 1.00 H new ATOM 0 HG23 THR A 62 73.147 14.984 4.254 1.00 1.00 H new ATOM 915 N ASP A 63 70.210 10.789 4.496 1.00 1.00 N ATOM 916 CA ASP A 63 69.039 9.937 4.844 1.00 1.00 C ATOM 917 C ASP A 63 68.588 10.256 6.271 1.00 1.00 C ATOM 918 O ASP A 63 67.436 10.559 6.514 1.00 1.00 O ATOM 919 CB ASP A 63 69.441 8.464 4.754 1.00 1.00 C ATOM 920 CG ASP A 63 68.189 7.599 4.598 1.00 1.00 C ATOM 921 OD1 ASP A 63 67.497 7.409 5.585 1.00 1.00 O ATOM 922 OD2 ASP A 63 67.942 7.142 3.494 1.00 1.00 O ATOM 0 H ASP A 63 71.015 10.288 4.120 1.00 1.00 H new ATOM 0 HA ASP A 63 68.222 10.135 4.150 1.00 1.00 H new ATOM 0 HB2 ASP A 63 70.109 8.310 3.907 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.989 8.171 5.650 1.00 1.00 H new ATOM 927 N ILE A 64 69.491 10.196 7.215 1.00 1.00 N ATOM 928 CA ILE A 64 69.126 10.501 8.630 1.00 1.00 C ATOM 929 C ILE A 64 69.745 11.846 9.017 1.00 1.00 C ATOM 930 O ILE A 64 69.072 12.760 9.450 1.00 1.00 O ATOM 931 CB ILE A 64 69.666 9.390 9.547 1.00 1.00 C ATOM 932 CG1 ILE A 64 68.636 8.262 9.640 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.923 9.959 10.943 1.00 1.00 C ATOM 934 CD1 ILE A 64 67.354 8.792 10.285 1.00 1.00 C ATOM 0 H ILE A 64 70.469 9.948 7.066 1.00 1.00 H new ATOM 0 HA ILE A 64 68.043 10.553 8.737 1.00 1.00 H new ATOM 0 HB ILE A 64 70.598 9.001 9.136 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.420 7.870 8.646 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.037 7.437 10.228 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.306 9.171 11.592 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.655 10.764 10.879 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.992 10.348 11.355 1.00 1.00 H new ATOM 0 HD11 ILE A 64 66.621 7.988 10.351 1.00 1.00 H new ATOM 0 HD12 ILE A 64 67.577 9.163 11.285 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.950 9.603 9.679 1.00 1.00 H new ATOM 946 N THR A 65 71.028 11.960 8.850 1.00 1.00 N ATOM 947 CA THR A 65 71.741 13.223 9.184 1.00 1.00 C ATOM 948 C THR A 65 73.112 13.150 8.522 1.00 1.00 C ATOM 949 O THR A 65 73.732 14.145 8.207 1.00 1.00 O ATOM 950 CB THR A 65 71.900 13.337 10.705 1.00 1.00 C ATOM 951 OG1 THR A 65 70.624 13.242 11.321 1.00 1.00 O ATOM 952 CG2 THR A 65 72.539 14.682 11.054 1.00 1.00 C ATOM 0 H THR A 65 71.627 11.217 8.489 1.00 1.00 H new ATOM 0 HA THR A 65 71.187 14.093 8.832 1.00 1.00 H new ATOM 0 HB THR A 65 72.539 12.530 11.065 1.00 1.00 H new ATOM 0 HG1 THR A 65 69.938 13.572 10.704 1.00 1.00 H new ATOM 0 HG21 THR A 65 72.651 14.762 12.135 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.518 14.753 10.581 1.00 1.00 H new ATOM 0 HG23 THR A 65 71.903 15.491 10.695 1.00 1.00 H new ATOM 960 N VAL A 66 73.570 11.951 8.304 1.00 1.00 N ATOM 961 CA VAL A 66 74.887 11.734 7.655 1.00 1.00 C ATOM 962 C VAL A 66 75.079 10.225 7.483 1.00 1.00 C ATOM 963 O VAL A 66 75.381 9.746 6.408 1.00 1.00 O ATOM 964 CB VAL A 66 76.012 12.311 8.537 1.00 1.00 C ATOM 965 CG1 VAL A 66 76.300 13.754 8.119 1.00 1.00 C ATOM 966 CG2 VAL A 66 75.573 12.284 10.003 1.00 1.00 C ATOM 0 H VAL A 66 73.075 11.095 8.554 1.00 1.00 H new ATOM 0 HA VAL A 66 74.922 12.236 6.688 1.00 1.00 H new ATOM 0 HB VAL A 66 76.914 11.711 8.415 1.00 1.00 H new ATOM 0 HG11 VAL A 66 77.095 14.162 8.743 1.00 1.00 H new ATOM 0 HG12 VAL A 66 76.611 13.775 7.075 1.00 1.00 H new ATOM 0 HG13 VAL A 66 75.399 14.355 8.241 1.00 1.00 H new ATOM 0 HG21 VAL A 66 76.367 12.692 10.628 1.00 1.00 H new ATOM 0 HG22 VAL A 66 74.672 12.885 10.124 1.00 1.00 H new ATOM 0 HG23 VAL A 66 75.367 11.256 10.302 1.00 1.00 H new ATOM 976 N ILE A 67 74.891 9.473 8.538 1.00 1.00 N ATOM 977 CA ILE A 67 75.047 7.991 8.448 1.00 1.00 C ATOM 978 C ILE A 67 73.881 7.310 9.185 1.00 1.00 C ATOM 979 O ILE A 67 73.929 7.105 10.381 1.00 1.00 O ATOM 980 CB ILE A 67 76.390 7.580 9.088 1.00 1.00 C ATOM 981 CG1 ILE A 67 77.516 7.762 8.068 1.00 1.00 C ATOM 982 CG2 ILE A 67 76.325 6.113 9.516 1.00 1.00 C ATOM 983 CD1 ILE A 67 77.991 9.216 8.085 1.00 1.00 C ATOM 0 H ILE A 67 74.635 9.824 9.461 1.00 1.00 H new ATOM 0 HA ILE A 67 75.039 7.680 7.403 1.00 1.00 H new ATOM 0 HB ILE A 67 76.582 8.205 9.960 1.00 1.00 H new ATOM 0 HG12 ILE A 67 78.345 7.095 8.303 1.00 1.00 H new ATOM 0 HG13 ILE A 67 77.165 7.495 7.071 1.00 1.00 H new ATOM 0 HG21 ILE A 67 77.274 5.823 9.968 1.00 1.00 H new ATOM 0 HG22 ILE A 67 75.522 5.981 10.241 1.00 1.00 H new ATOM 0 HG23 ILE A 67 76.133 5.488 8.644 1.00 1.00 H new ATOM 0 HD11 ILE A 67 78.793 9.345 7.358 1.00 1.00 H new ATOM 0 HD12 ILE A 67 77.160 9.873 7.829 1.00 1.00 H new ATOM 0 HD13 ILE A 67 78.359 9.467 9.080 1.00 1.00 H new ATOM 995 N CYS A 68 72.835 6.951 8.481 1.00 1.00 N ATOM 996 CA CYS A 68 71.685 6.277 9.150 1.00 1.00 C ATOM 997 C CYS A 68 72.152 4.933 9.717 1.00 1.00 C ATOM 998 O CYS A 68 73.051 4.311 9.188 1.00 1.00 O ATOM 999 CB CYS A 68 70.575 6.035 8.122 1.00 1.00 C ATOM 1000 SG CYS A 68 70.951 4.543 7.169 1.00 1.00 S ATOM 0 H CYS A 68 72.730 7.096 7.477 1.00 1.00 H new ATOM 0 HA CYS A 68 71.307 6.905 9.957 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.615 5.925 8.626 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.488 6.893 7.455 1.00 1.00 H new ATOM 0 HG CYS A 68 71.442 4.879 6.013 1.00 1.00 H new ATOM 1005 N PRO A 69 71.547 4.475 10.786 1.00 1.00 N ATOM 1006 CA PRO A 69 71.918 3.178 11.415 1.00 1.00 C ATOM 1007 C PRO A 69 72.231 2.101 10.371 1.00 1.00 C ATOM 1008 O PRO A 69 73.084 1.259 10.571 1.00 1.00 O ATOM 1009 CB PRO A 69 70.673 2.810 12.219 1.00 1.00 C ATOM 1010 CG PRO A 69 70.060 4.119 12.598 1.00 1.00 C ATOM 1011 CD PRO A 69 70.447 5.131 11.511 1.00 1.00 C ATOM 0 HA PRO A 69 72.821 3.254 12.021 1.00 1.00 H new ATOM 0 HB2 PRO A 69 69.984 2.208 11.627 1.00 1.00 H new ATOM 0 HB3 PRO A 69 70.931 2.224 13.101 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.976 4.029 12.672 1.00 1.00 H new ATOM 0 HG3 PRO A 69 70.421 4.445 13.574 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.607 5.347 10.851 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.765 6.079 11.944 1.00 1.00 H new ATOM 1019 N TRP A 70 71.550 2.125 9.258 1.00 1.00 N ATOM 1020 CA TRP A 70 71.814 1.106 8.203 1.00 1.00 C ATOM 1021 C TRP A 70 73.097 1.481 7.455 1.00 1.00 C ATOM 1022 O TRP A 70 73.813 0.630 6.968 1.00 1.00 O ATOM 1023 CB TRP A 70 70.630 1.064 7.222 1.00 1.00 C ATOM 1024 CG TRP A 70 69.825 -0.173 7.463 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.901 -1.304 6.726 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.827 -0.423 8.496 1.00 1.00 C ATOM 1027 NE1 TRP A 70 69.014 -2.233 7.239 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.329 -1.738 8.331 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.312 0.354 9.548 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.353 -2.262 9.182 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 67.332 -0.169 10.405 1.00 1.00 C ATOM 1032 CH2 TRP A 70 66.853 -1.473 10.223 1.00 1.00 C ATOM 0 H TRP A 70 70.823 2.805 9.034 1.00 1.00 H new ATOM 0 HA TRP A 70 71.933 0.123 8.659 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.005 1.948 7.351 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.995 1.079 6.195 1.00 1.00 H new ATOM 0 HD1 TRP A 70 70.549 -1.457 5.875 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.882 -3.170 6.857 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.673 1.361 9.698 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.988 -3.268 9.037 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.944 0.437 11.210 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.098 -1.869 10.886 1.00 1.00 H new ATOM 1043 N GLU A 71 73.395 2.750 7.365 1.00 1.00 N ATOM 1044 CA GLU A 71 74.636 3.175 6.653 1.00 1.00 C ATOM 1045 C GLU A 71 75.819 3.061 7.615 1.00 1.00 C ATOM 1046 O GLU A 71 76.941 3.387 7.280 1.00 1.00 O ATOM 1047 CB GLU A 71 74.483 4.631 6.180 1.00 1.00 C ATOM 1048 CG GLU A 71 74.634 4.694 4.659 1.00 1.00 C ATOM 1049 CD GLU A 71 76.114 4.583 4.287 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.931 4.558 5.192 1.00 1.00 O ATOM 1051 OE2 GLU A 71 76.404 4.526 3.104 1.00 1.00 O ATOM 0 H GLU A 71 72.835 3.509 7.753 1.00 1.00 H new ATOM 0 HA GLU A 71 74.807 2.537 5.786 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.508 5.020 6.475 1.00 1.00 H new ATOM 0 HB3 GLU A 71 75.235 5.260 6.657 1.00 1.00 H new ATOM 0 HG2 GLU A 71 74.070 3.886 4.193 1.00 1.00 H new ATOM 0 HG3 GLU A 71 74.222 5.630 4.281 1.00 1.00 H new ATOM 1058 N ALA A 72 75.574 2.599 8.808 1.00 1.00 N ATOM 1059 CA ALA A 72 76.678 2.459 9.795 1.00 1.00 C ATOM 1060 C ALA A 72 77.638 1.364 9.327 1.00 1.00 C ATOM 1061 O ALA A 72 77.269 0.481 8.579 1.00 1.00 O ATOM 1062 CB ALA A 72 76.094 2.079 11.156 1.00 1.00 C ATOM 0 H ALA A 72 74.654 2.312 9.143 1.00 1.00 H new ATOM 0 HA ALA A 72 77.216 3.403 9.881 1.00 1.00 H new ATOM 0 HB1 ALA A 72 76.900 1.976 11.882 1.00 1.00 H new ATOM 0 HB2 ALA A 72 75.406 2.857 11.487 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.559 1.133 11.071 1.00 1.00 H new ATOM 1068 N CYS A 73 78.867 1.414 9.760 1.00 1.00 N ATOM 1069 CA CYS A 73 79.846 0.374 9.338 1.00 1.00 C ATOM 1070 C CYS A 73 79.576 -0.920 10.110 1.00 1.00 C ATOM 1071 O CYS A 73 80.488 -1.611 10.521 1.00 1.00 O ATOM 1072 CB CYS A 73 81.268 0.866 9.633 1.00 1.00 C ATOM 1073 SG CYS A 73 82.375 0.345 8.299 1.00 1.00 S ATOM 0 H CYS A 73 79.235 2.129 10.387 1.00 1.00 H new ATOM 0 HA CYS A 73 79.744 0.184 8.269 1.00 1.00 H new ATOM 0 HB2 CYS A 73 81.277 1.952 9.724 1.00 1.00 H new ATOM 0 HB3 CYS A 73 81.614 0.463 10.585 1.00 1.00 H new ATOM 0 HG CYS A 73 81.764 -0.514 7.538 1.00 1.00 H new ATOM 1078 N ASN A 74 78.329 -1.253 10.310 1.00 1.00 N ATOM 1079 CA ASN A 74 78.003 -2.500 11.057 1.00 1.00 C ATOM 1080 C ASN A 74 76.493 -2.759 10.993 1.00 1.00 C ATOM 1081 O ASN A 74 75.840 -2.430 10.023 1.00 1.00 O ATOM 1082 CB ASN A 74 78.439 -2.344 12.515 1.00 1.00 C ATOM 1083 CG ASN A 74 77.786 -1.097 13.113 1.00 1.00 C ATOM 1084 OD1 ASN A 74 77.963 -0.004 12.612 1.00 1.00 O ATOM 1085 ND2 ASN A 74 77.033 -1.214 14.172 1.00 1.00 N ATOM 0 H ASN A 74 77.524 -0.716 9.989 1.00 1.00 H new ATOM 0 HA ASN A 74 78.529 -3.343 10.608 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.154 -3.227 13.087 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.524 -2.263 12.574 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.593 -0.388 14.579 1.00 1.00 H new ATOM 0 HD22 ASN A 74 76.884 -2.131 14.593 1.00 1.00 H new ATOM 1092 N HIS A 75 75.935 -3.351 12.015 1.00 1.00 N ATOM 1093 CA HIS A 75 74.470 -3.636 12.007 1.00 1.00 C ATOM 1094 C HIS A 75 74.166 -4.686 10.932 1.00 1.00 C ATOM 1095 O HIS A 75 73.278 -5.502 11.080 1.00 1.00 O ATOM 1096 CB HIS A 75 73.696 -2.344 11.706 1.00 1.00 C ATOM 1097 CG HIS A 75 72.392 -2.352 12.456 1.00 1.00 C ATOM 1098 ND1 HIS A 75 71.968 -1.270 13.213 1.00 1.00 N ATOM 1099 CD2 HIS A 75 71.407 -3.302 12.574 1.00 1.00 C ATOM 1100 CE1 HIS A 75 70.777 -1.590 13.749 1.00 1.00 C ATOM 1101 NE2 HIS A 75 70.391 -2.816 13.392 1.00 1.00 N ATOM 0 H HIS A 75 76.430 -3.650 12.855 1.00 1.00 H new ATOM 0 HA HIS A 75 74.165 -4.016 12.982 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.289 -1.477 11.996 1.00 1.00 H new ATOM 0 HB3 HIS A 75 73.511 -2.260 10.635 1.00 1.00 H new ATOM 0 HD2 HIS A 75 71.419 -4.275 12.105 1.00 1.00 H new ATOM 0 HE1 HIS A 75 70.204 -0.936 14.389 1.00 1.00 H new ATOM 0 HE2 HIS A 75 69.532 -3.296 13.662 1.00 1.00 H new ATOM 1110 N CYS A 76 74.900 -4.669 9.852 1.00 1.00 N ATOM 1111 CA CYS A 76 74.661 -5.662 8.766 1.00 1.00 C ATOM 1112 C CYS A 76 75.811 -5.598 7.759 1.00 1.00 C ATOM 1113 O CYS A 76 75.776 -6.228 6.721 1.00 1.00 O ATOM 1114 CB CYS A 76 73.343 -5.336 8.059 1.00 1.00 C ATOM 1115 SG CYS A 76 73.245 -3.554 7.757 1.00 1.00 S ATOM 0 H CYS A 76 75.657 -4.008 9.675 1.00 1.00 H new ATOM 0 HA CYS A 76 74.606 -6.664 9.192 1.00 1.00 H new ATOM 0 HB2 CYS A 76 73.280 -5.879 7.116 1.00 1.00 H new ATOM 0 HB3 CYS A 76 72.500 -5.659 8.670 1.00 1.00 H new ATOM 0 HG CYS A 76 72.127 -3.277 7.155 1.00 1.00 H new ATOM 1120 N GLU A 77 76.831 -4.837 8.056 1.00 1.00 N ATOM 1121 CA GLU A 77 77.982 -4.727 7.113 1.00 1.00 C ATOM 1122 C GLU A 77 78.547 -6.118 6.819 1.00 1.00 C ATOM 1123 O GLU A 77 78.859 -6.444 5.691 1.00 1.00 O ATOM 1124 CB GLU A 77 79.081 -3.865 7.739 1.00 1.00 C ATOM 1125 CG GLU A 77 80.311 -3.865 6.829 1.00 1.00 C ATOM 1126 CD GLU A 77 81.281 -2.773 7.280 1.00 1.00 C ATOM 1127 OE1 GLU A 77 80.994 -1.613 7.033 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.296 -3.114 7.866 1.00 1.00 O ATOM 0 H GLU A 77 76.917 -4.287 8.911 1.00 1.00 H new ATOM 0 HA GLU A 77 77.637 -4.269 6.186 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.721 -2.846 7.882 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.344 -4.251 8.724 1.00 1.00 H new ATOM 0 HG2 GLU A 77 80.801 -4.838 6.863 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.011 -3.695 5.795 1.00 1.00 H new ATOM 1135 N LEU A 78 78.690 -6.937 7.825 1.00 1.00 N ATOM 1136 CA LEU A 78 79.245 -8.304 7.605 1.00 1.00 C ATOM 1137 C LEU A 78 78.609 -8.928 6.360 1.00 1.00 C ATOM 1138 O LEU A 78 77.417 -8.828 6.144 1.00 1.00 O ATOM 1139 CB LEU A 78 78.941 -9.178 8.826 1.00 1.00 C ATOM 1140 CG LEU A 78 79.872 -10.392 8.835 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.172 -10.034 9.557 1.00 1.00 C ATOM 1142 CD2 LEU A 78 79.188 -11.551 9.563 1.00 1.00 C ATOM 0 H LEU A 78 78.446 -6.719 8.791 1.00 1.00 H new ATOM 0 HA LEU A 78 80.323 -8.237 7.461 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.072 -8.600 9.741 1.00 1.00 H new ATOM 0 HB3 LEU A 78 77.901 -9.505 8.802 1.00 1.00 H new ATOM 0 HG LEU A 78 80.096 -10.686 7.810 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.835 -10.899 9.563 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.659 -9.207 9.040 1.00 1.00 H new ATOM 0 HD13 LEU A 78 80.949 -9.740 10.583 1.00 1.00 H new ATOM 0 HD21 LEU A 78 79.850 -12.417 9.571 1.00 1.00 H new ATOM 0 HD22 LEU A 78 78.965 -11.256 10.588 1.00 1.00 H new ATOM 0 HD23 LEU A 78 78.261 -11.807 9.049 1.00 1.00 H new