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 Single : A 60 CYS SG : rot 180:sc= -0.023 USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.268 USER MOD Single : A 65 THR OG1 : rot 93:sc= 0.749 USER MOD Single : A 68 CYS SG : rot 180:sc= -7.02! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -4.76! C(o=-4.8!,f=-5.5!) USER MOD Single : A 75 HIS : no HE2:sc= -0.71 K(o=-0.71,f=-1.9) USER MOD Single : A 76 CYS SG : rot 180:sc= 0.116! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.587 10.698 -3.647 1.00 1.00 N ATOM 878 CA GLY A 59 73.846 11.216 -4.836 1.00 1.00 C ATOM 879 C GLY A 59 73.291 10.042 -5.644 1.00 1.00 C ATOM 880 O GLY A 59 73.417 9.992 -6.851 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.033 11.867 -4.515 1.00 1.00 H new ATOM 0 HA3 GLY A 59 74.510 11.817 -5.457 1.00 1.00 H new ATOM 884 N CYS A 60 72.678 9.095 -4.988 1.00 1.00 N ATOM 885 CA CYS A 60 72.118 7.924 -5.720 1.00 1.00 C ATOM 886 C CYS A 60 71.175 7.149 -4.797 1.00 1.00 C ATOM 887 O CYS A 60 70.877 5.994 -5.026 1.00 1.00 O ATOM 888 CB CYS A 60 73.260 7.010 -6.169 1.00 1.00 C ATOM 889 SG CYS A 60 74.541 6.976 -4.891 1.00 1.00 S ATOM 0 H CYS A 60 72.541 9.082 -3.977 1.00 1.00 H new ATOM 0 HA CYS A 60 71.566 8.271 -6.594 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.885 6.003 -6.350 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.679 7.368 -7.110 1.00 1.00 H new ATOM 0 HG CYS A 60 75.511 6.198 -5.270 1.00 1.00 H new ATOM 894 N GLY A 61 70.704 7.775 -3.753 1.00 1.00 N ATOM 895 CA GLY A 61 69.782 7.073 -2.814 1.00 1.00 C ATOM 896 C GLY A 61 68.336 7.245 -3.284 1.00 1.00 C ATOM 897 O GLY A 61 67.412 6.765 -2.659 1.00 1.00 O ATOM 0 H GLY A 61 70.918 8.742 -3.509 1.00 1.00 H new ATOM 0 HA2 GLY A 61 70.035 6.014 -2.765 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.897 7.475 -1.807 1.00 1.00 H new ATOM 901 N THR A 62 68.132 7.929 -4.381 1.00 1.00 N ATOM 902 CA THR A 62 66.745 8.135 -4.892 1.00 1.00 C ATOM 903 C THR A 62 66.551 7.332 -6.180 1.00 1.00 C ATOM 904 O THR A 62 65.532 6.701 -6.383 1.00 1.00 O ATOM 905 CB THR A 62 66.529 9.622 -5.185 1.00 1.00 C ATOM 906 OG1 THR A 62 67.214 9.972 -6.379 1.00 1.00 O ATOM 907 CG2 THR A 62 67.067 10.457 -4.022 1.00 1.00 C ATOM 0 H THR A 62 68.868 8.354 -4.945 1.00 1.00 H new ATOM 0 HA THR A 62 66.028 7.800 -4.143 1.00 1.00 H new ATOM 0 HB THR A 62 65.464 9.818 -5.306 1.00 1.00 H new ATOM 0 HG1 THR A 62 67.075 10.923 -6.569 1.00 1.00 H new ATOM 0 HG21 THR A 62 66.913 11.515 -4.232 1.00 1.00 H new ATOM 0 HG22 THR A 62 66.540 10.188 -3.107 1.00 1.00 H new ATOM 0 HG23 THR A 62 68.132 10.264 -3.897 1.00 1.00 H new ATOM 915 N ASP A 63 67.518 7.357 -7.055 1.00 1.00 N ATOM 916 CA ASP A 63 67.391 6.604 -8.334 1.00 1.00 C ATOM 917 C ASP A 63 67.461 5.097 -8.065 1.00 1.00 C ATOM 918 O ASP A 63 67.563 4.302 -8.978 1.00 1.00 O ATOM 919 CB ASP A 63 68.529 7.009 -9.274 1.00 1.00 C ATOM 920 CG ASP A 63 68.456 6.175 -10.554 1.00 1.00 C ATOM 921 OD1 ASP A 63 67.416 6.194 -11.192 1.00 1.00 O ATOM 922 OD2 ASP A 63 69.441 5.530 -10.875 1.00 1.00 O ATOM 0 H ASP A 63 68.393 7.868 -6.939 1.00 1.00 H new ATOM 0 HA ASP A 63 66.431 6.838 -8.795 1.00 1.00 H new ATOM 0 HB2 ASP A 63 68.456 8.070 -9.514 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.491 6.858 -8.784 1.00 1.00 H new ATOM 927 N ILE A 64 67.405 4.694 -6.821 1.00 1.00 N ATOM 928 CA ILE A 64 67.469 3.240 -6.501 1.00 1.00 C ATOM 929 C ILE A 64 66.411 2.915 -5.446 1.00 1.00 C ATOM 930 O ILE A 64 66.229 1.777 -5.063 1.00 1.00 O ATOM 931 CB ILE A 64 68.856 2.903 -5.949 1.00 1.00 C ATOM 932 CG1 ILE A 64 69.926 3.534 -6.843 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.042 1.385 -5.927 1.00 1.00 C ATOM 934 CD1 ILE A 64 69.930 2.836 -8.204 1.00 1.00 C ATOM 0 H ILE A 64 67.318 5.311 -6.014 1.00 1.00 H new ATOM 0 HA ILE A 64 67.284 2.655 -7.402 1.00 1.00 H new ATOM 0 HB ILE A 64 68.949 3.295 -4.936 1.00 1.00 H new ATOM 0 HG12 ILE A 64 69.728 4.599 -6.969 1.00 1.00 H new ATOM 0 HG13 ILE A 64 70.906 3.445 -6.374 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.030 1.145 -5.534 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.279 0.934 -5.292 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.949 0.992 -6.940 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.692 3.285 -8.841 1.00 1.00 H new ATOM 0 HD12 ILE A 64 70.148 1.777 -8.069 1.00 1.00 H new ATOM 0 HD13 ILE A 64 68.953 2.948 -8.673 1.00 1.00 H new ATOM 946 N THR A 65 65.712 3.908 -4.974 1.00 1.00 N ATOM 947 CA THR A 65 64.666 3.663 -3.942 1.00 1.00 C ATOM 948 C THR A 65 63.858 2.416 -4.305 1.00 1.00 C ATOM 949 O THR A 65 63.668 1.532 -3.494 1.00 1.00 O ATOM 950 CB THR A 65 63.724 4.866 -3.883 1.00 1.00 C ATOM 951 OG1 THR A 65 64.475 6.061 -4.040 1.00 1.00 O ATOM 952 CG2 THR A 65 63.003 4.887 -2.534 1.00 1.00 C ATOM 0 H THR A 65 65.820 4.881 -5.259 1.00 1.00 H new ATOM 0 HA THR A 65 65.146 3.515 -2.974 1.00 1.00 H new ATOM 0 HB THR A 65 62.988 4.791 -4.684 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.488 6.317 -4.986 1.00 1.00 H new ATOM 0 HG21 THR A 65 62.332 5.745 -2.493 1.00 1.00 H new ATOM 0 HG22 THR A 65 62.427 3.970 -2.415 1.00 1.00 H new ATOM 0 HG23 THR A 65 63.736 4.961 -1.731 1.00 1.00 H new ATOM 960 N VAL A 66 63.377 2.345 -5.518 1.00 1.00 N ATOM 961 CA VAL A 66 62.575 1.161 -5.938 1.00 1.00 C ATOM 962 C VAL A 66 63.197 -0.107 -5.355 1.00 1.00 C ATOM 963 O VAL A 66 62.585 -0.803 -4.570 1.00 1.00 O ATOM 964 CB VAL A 66 62.562 1.071 -7.466 1.00 1.00 C ATOM 965 CG1 VAL A 66 61.407 0.174 -7.916 1.00 1.00 C ATOM 966 CG2 VAL A 66 62.379 2.471 -8.056 1.00 1.00 C ATOM 0 H VAL A 66 63.506 3.058 -6.236 1.00 1.00 H new ATOM 0 HA VAL A 66 61.553 1.264 -5.573 1.00 1.00 H new ATOM 0 HB VAL A 66 63.505 0.649 -7.813 1.00 1.00 H new ATOM 0 HG11 VAL A 66 61.398 0.110 -9.004 1.00 1.00 H new ATOM 0 HG12 VAL A 66 61.536 -0.823 -7.495 1.00 1.00 H new ATOM 0 HG13 VAL A 66 60.463 0.595 -7.570 1.00 1.00 H new ATOM 0 HG21 VAL A 66 62.370 2.409 -9.144 1.00 1.00 H new ATOM 0 HG22 VAL A 66 61.436 2.892 -7.708 1.00 1.00 H new ATOM 0 HG23 VAL A 66 63.201 3.111 -7.736 1.00 1.00 H new ATOM 976 N ILE A 67 64.413 -0.406 -5.725 1.00 1.00 N ATOM 977 CA ILE A 67 65.083 -1.627 -5.183 1.00 1.00 C ATOM 978 C ILE A 67 66.522 -1.298 -4.779 1.00 1.00 C ATOM 979 O ILE A 67 67.438 -1.395 -5.571 1.00 1.00 O ATOM 980 CB ILE A 67 65.100 -2.731 -6.241 1.00 1.00 C ATOM 981 CG1 ILE A 67 63.667 -3.187 -6.524 1.00 1.00 C ATOM 982 CG2 ILE A 67 65.919 -3.917 -5.729 1.00 1.00 C ATOM 983 CD1 ILE A 67 63.067 -3.802 -5.258 1.00 1.00 C ATOM 0 H ILE A 67 64.973 0.141 -6.379 1.00 1.00 H new ATOM 0 HA ILE A 67 64.527 -1.969 -4.310 1.00 1.00 H new ATOM 0 HB ILE A 67 65.549 -2.348 -7.158 1.00 1.00 H new ATOM 0 HG12 ILE A 67 63.063 -2.341 -6.851 1.00 1.00 H new ATOM 0 HG13 ILE A 67 63.660 -3.916 -7.334 1.00 1.00 H new ATOM 0 HG21 ILE A 67 65.931 -4.704 -6.483 1.00 1.00 H new ATOM 0 HG22 ILE A 67 66.940 -3.594 -5.526 1.00 1.00 H new ATOM 0 HG23 ILE A 67 65.471 -4.300 -4.812 1.00 1.00 H new ATOM 0 HD11 ILE A 67 62.046 -4.127 -5.460 1.00 1.00 H new ATOM 0 HD12 ILE A 67 63.666 -4.659 -4.951 1.00 1.00 H new ATOM 0 HD13 ILE A 67 63.060 -3.059 -4.460 1.00 1.00 H new ATOM 995 N CYS A 68 66.725 -0.927 -3.546 1.00 1.00 N ATOM 996 CA CYS A 68 68.100 -0.610 -3.063 1.00 1.00 C ATOM 997 C CYS A 68 68.503 -1.654 -2.013 1.00 1.00 C ATOM 998 O CYS A 68 67.674 -2.131 -1.267 1.00 1.00 O ATOM 999 CB CYS A 68 68.104 0.796 -2.445 1.00 1.00 C ATOM 1000 SG CYS A 68 69.593 1.683 -2.967 1.00 1.00 S ATOM 0 H CYS A 68 65.991 -0.829 -2.845 1.00 1.00 H new ATOM 0 HA CYS A 68 68.811 -0.634 -3.889 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.214 1.344 -2.756 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.072 0.727 -1.358 1.00 1.00 H new ATOM 0 HG CYS A 68 69.594 2.874 -2.445 1.00 1.00 H new ATOM 1005 N PRO A 69 69.760 -2.036 -1.966 1.00 1.00 N ATOM 1006 CA PRO A 69 70.270 -3.061 -1.019 1.00 1.00 C ATOM 1007 C PRO A 69 69.435 -3.213 0.262 1.00 1.00 C ATOM 1008 O PRO A 69 69.012 -4.301 0.596 1.00 1.00 O ATOM 1009 CB PRO A 69 71.674 -2.551 -0.712 1.00 1.00 C ATOM 1010 CG PRO A 69 72.114 -1.838 -1.957 1.00 1.00 C ATOM 1011 CD PRO A 69 70.861 -1.524 -2.791 1.00 1.00 C ATOM 0 HA PRO A 69 70.233 -4.062 -1.449 1.00 1.00 H new ATOM 0 HB2 PRO A 69 71.670 -1.879 0.146 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.348 -3.373 -0.470 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.643 -0.920 -1.704 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.806 -2.458 -2.527 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.760 -0.455 -2.976 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.894 -2.014 -3.764 1.00 1.00 H new ATOM 1019 N TRP A 70 69.194 -2.155 0.992 1.00 1.00 N ATOM 1020 CA TRP A 70 68.390 -2.308 2.242 1.00 1.00 C ATOM 1021 C TRP A 70 67.007 -2.861 1.897 1.00 1.00 C ATOM 1022 O TRP A 70 66.179 -3.069 2.761 1.00 1.00 O ATOM 1023 CB TRP A 70 68.243 -0.962 2.966 1.00 1.00 C ATOM 1024 CG TRP A 70 67.853 0.099 1.987 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.689 1.033 1.481 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.547 0.350 1.390 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.982 1.842 0.611 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.658 1.463 0.520 1.00 1.00 C ATOM 1029 CE3 TRP A 70 65.292 -0.271 1.516 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.559 1.940 -0.199 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 64.187 0.206 0.796 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.319 1.309 -0.059 1.00 1.00 C ATOM 0 H TRP A 70 69.512 -1.209 0.783 1.00 1.00 H new ATOM 0 HA TRP A 70 68.909 -3.001 2.905 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.490 -1.041 3.750 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.182 -0.695 3.451 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.738 1.131 1.718 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.389 2.624 0.099 1.00 1.00 H new ATOM 0 HE3 TRP A 70 65.178 -1.121 2.172 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.666 2.789 -0.858 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 63.228 -0.280 0.901 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.463 1.671 -0.609 1.00 1.00 H new ATOM 1043 N GLU A 71 66.753 -3.105 0.639 1.00 1.00 N ATOM 1044 CA GLU A 71 65.427 -3.646 0.227 1.00 1.00 C ATOM 1045 C GLU A 71 65.564 -5.140 -0.080 1.00 1.00 C ATOM 1046 O GLU A 71 65.076 -5.982 0.647 1.00 1.00 O ATOM 1047 CB GLU A 71 64.953 -2.902 -1.027 1.00 1.00 C ATOM 1048 CG GLU A 71 63.431 -3.003 -1.139 1.00 1.00 C ATOM 1049 CD GLU A 71 63.031 -4.462 -1.370 1.00 1.00 C ATOM 1050 OE1 GLU A 71 63.734 -5.139 -2.102 1.00 1.00 O ATOM 1051 OE2 GLU A 71 62.029 -4.877 -0.811 1.00 1.00 O ATOM 0 H GLU A 71 67.412 -2.952 -0.125 1.00 1.00 H new ATOM 0 HA GLU A 71 64.702 -3.508 1.029 1.00 1.00 H new ATOM 0 HB2 GLU A 71 65.255 -1.856 -0.978 1.00 1.00 H new ATOM 0 HB3 GLU A 71 65.422 -3.328 -1.914 1.00 1.00 H new ATOM 0 HG2 GLU A 71 62.963 -2.626 -0.229 1.00 1.00 H new ATOM 0 HG3 GLU A 71 63.074 -2.383 -1.961 1.00 1.00 H new ATOM 1058 N ALA A 72 66.224 -5.473 -1.156 1.00 1.00 N ATOM 1059 CA ALA A 72 66.394 -6.910 -1.515 1.00 1.00 C ATOM 1060 C ALA A 72 67.480 -7.539 -0.637 1.00 1.00 C ATOM 1061 O ALA A 72 67.234 -8.479 0.091 1.00 1.00 O ATOM 1062 CB ALA A 72 66.802 -7.019 -2.986 1.00 1.00 C ATOM 0 H ALA A 72 66.653 -4.811 -1.803 1.00 1.00 H new ATOM 0 HA ALA A 72 65.453 -7.436 -1.354 1.00 1.00 H new ATOM 0 HB1 ALA A 72 66.927 -8.069 -3.252 1.00 1.00 H new ATOM 0 HB2 ALA A 72 66.028 -6.576 -3.612 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.742 -6.490 -3.143 1.00 1.00 H new ATOM 1068 N CYS A 73 68.681 -7.031 -0.704 1.00 1.00 N ATOM 1069 CA CYS A 73 69.781 -7.605 0.123 1.00 1.00 C ATOM 1070 C CYS A 73 69.374 -7.587 1.599 1.00 1.00 C ATOM 1071 O CYS A 73 69.821 -8.398 2.385 1.00 1.00 O ATOM 1072 CB CYS A 73 71.050 -6.772 -0.065 1.00 1.00 C ATOM 1073 SG CYS A 73 71.777 -7.137 -1.682 1.00 1.00 S ATOM 0 H CYS A 73 68.948 -6.244 -1.295 1.00 1.00 H new ATOM 0 HA CYS A 73 69.971 -8.632 -0.189 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.815 -5.710 0.009 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.765 -6.996 0.726 1.00 1.00 H new ATOM 0 HG CYS A 73 72.854 -6.428 -1.843 1.00 1.00 H new ATOM 1078 N ASN A 74 68.533 -6.665 1.980 1.00 1.00 N ATOM 1079 CA ASN A 74 68.099 -6.591 3.404 1.00 1.00 C ATOM 1080 C ASN A 74 69.301 -6.246 4.288 1.00 1.00 C ATOM 1081 O ASN A 74 69.406 -5.152 4.807 1.00 1.00 O ATOM 1082 CB ASN A 74 67.513 -7.941 3.833 1.00 1.00 C ATOM 1083 CG ASN A 74 66.766 -8.571 2.656 1.00 1.00 C ATOM 1084 OD1 ASN A 74 65.907 -7.948 2.063 1.00 1.00 O ATOM 1085 ND2 ASN A 74 67.059 -9.788 2.289 1.00 1.00 N ATOM 0 H ASN A 74 68.127 -5.959 1.366 1.00 1.00 H new ATOM 0 HA ASN A 74 67.338 -5.818 3.512 1.00 1.00 H new ATOM 0 HB2 ASN A 74 68.310 -8.605 4.169 1.00 1.00 H new ATOM 0 HB3 ASN A 74 66.836 -7.804 4.676 1.00 1.00 H new ATOM 0 HD21 ASN A 74 66.567 -10.216 1.505 1.00 1.00 H new ATOM 0 HD22 ASN A 74 67.780 -10.311 2.786 1.00 1.00 H new ATOM 1092 N HIS A 75 70.208 -7.172 4.463 1.00 1.00 N ATOM 1093 CA HIS A 75 71.408 -6.904 5.313 1.00 1.00 C ATOM 1094 C HIS A 75 72.655 -6.850 4.427 1.00 1.00 C ATOM 1095 O HIS A 75 72.778 -7.584 3.467 1.00 1.00 O ATOM 1096 CB HIS A 75 71.560 -8.027 6.343 1.00 1.00 C ATOM 1097 CG HIS A 75 72.462 -7.569 7.456 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.216 -6.410 8.177 1.00 1.00 N ATOM 1099 CD2 HIS A 75 73.612 -8.104 7.984 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.195 -6.283 9.090 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.070 -7.288 9.015 1.00 1.00 N ATOM 0 H HIS A 75 70.170 -8.105 4.053 1.00 1.00 H new ATOM 0 HA HIS A 75 71.287 -5.951 5.829 1.00 1.00 H new ATOM 0 HB2 HIS A 75 70.584 -8.303 6.742 1.00 1.00 H new ATOM 0 HB3 HIS A 75 71.974 -8.917 5.868 1.00 1.00 H new ATOM 0 HD1 HIS A 75 71.434 -5.770 8.040 1.00 1.00 H new ATOM 0 HD2 HIS A 75 74.087 -9.015 7.651 1.00 1.00 H new ATOM 0 HE1 HIS A 75 73.265 -5.469 9.796 1.00 1.00 H new ATOM 1110 N CYS A 76 73.581 -5.984 4.742 1.00 1.00 N ATOM 1111 CA CYS A 76 74.818 -5.882 3.916 1.00 1.00 C ATOM 1112 C CYS A 76 75.870 -6.860 4.447 1.00 1.00 C ATOM 1113 O CYS A 76 76.344 -7.722 3.735 1.00 1.00 O ATOM 1114 CB CYS A 76 75.365 -4.455 3.991 1.00 1.00 C ATOM 1115 SG CYS A 76 75.599 -3.988 5.724 1.00 1.00 S ATOM 0 H CYS A 76 73.534 -5.344 5.535 1.00 1.00 H new ATOM 0 HA CYS A 76 74.584 -6.128 2.880 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.311 -4.388 3.454 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.675 -3.764 3.507 1.00 1.00 H new ATOM 0 HG CYS A 76 76.066 -2.776 5.788 1.00 1.00 H new ATOM 1120 N GLU A 77 76.239 -6.732 5.693 1.00 1.00 N ATOM 1121 CA GLU A 77 77.260 -7.655 6.264 1.00 1.00 C ATOM 1122 C GLU A 77 76.833 -9.101 6.015 1.00 1.00 C ATOM 1123 O GLU A 77 75.811 -9.361 5.411 1.00 1.00 O ATOM 1124 CB GLU A 77 77.384 -7.411 7.770 1.00 1.00 C ATOM 1125 CG GLU A 77 78.018 -6.040 8.015 1.00 1.00 C ATOM 1126 CD GLU A 77 78.257 -5.848 9.514 1.00 1.00 C ATOM 1127 OE1 GLU A 77 78.946 -6.670 10.094 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.745 -4.882 10.056 1.00 1.00 O ATOM 0 H GLU A 77 75.878 -6.030 6.339 1.00 1.00 H new ATOM 0 HA GLU A 77 78.223 -7.473 5.787 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.401 -7.458 8.239 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.992 -8.192 8.227 1.00 1.00 H new ATOM 0 HG2 GLU A 77 78.960 -5.961 7.473 1.00 1.00 H new ATOM 0 HG3 GLU A 77 77.366 -5.253 7.636 1.00 1.00 H new ATOM 1135 N LEU A 78 77.605 -10.047 6.475 1.00 1.00 N ATOM 1136 CA LEU A 78 77.240 -11.475 6.262 1.00 1.00 C ATOM 1137 C LEU A 78 77.423 -11.828 4.782 1.00 1.00 C ATOM 1138 O LEU A 78 78.006 -11.078 4.024 1.00 1.00 O ATOM 1139 CB LEU A 78 75.774 -11.687 6.673 1.00 1.00 C ATOM 1140 CG LEU A 78 75.611 -13.068 7.311 1.00 1.00 C ATOM 1141 CD1 LEU A 78 76.009 -12.998 8.787 1.00 1.00 C ATOM 1142 CD2 LEU A 78 74.151 -13.512 7.198 1.00 1.00 C ATOM 0 H LEU A 78 78.472 -9.892 6.989 1.00 1.00 H new ATOM 0 HA LEU A 78 77.881 -12.117 6.866 1.00 1.00 H new ATOM 0 HB2 LEU A 78 75.468 -10.913 7.376 1.00 1.00 H new ATOM 0 HB3 LEU A 78 75.126 -11.600 5.801 1.00 1.00 H new ATOM 0 HG LEU A 78 76.251 -13.784 6.795 1.00 1.00 H new ATOM 0 HD11 LEU A 78 75.893 -13.982 9.242 1.00 1.00 H new ATOM 0 HD12 LEU A 78 77.049 -12.681 8.869 1.00 1.00 H new ATOM 0 HD13 LEU A 78 75.369 -12.282 9.303 1.00 1.00 H new ATOM 0 HD21 LEU A 78 74.034 -14.496 7.652 1.00 1.00 H new ATOM 0 HD22 LEU A 78 73.512 -12.796 7.714 1.00 1.00 H new ATOM 0 HD23 LEU A 78 73.866 -13.561 6.147 1.00 1.00 H new