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 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -35:sc= -0.197 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.258 USER MOD Single : A 73 CYS SG : rot 48:sc= -0.108 USER MOD Single : A 74 ASN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 75 HIS : no HD1:sc= -4.37! C(o=-4.4!,f=-5.2!) USER MOD Single : A 76 CYS SG : rot -51:sc= -0.124 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 81.566 -4.106 11.147 1.00 1.00 N ATOM 878 CA GLY A 59 80.596 -4.514 10.092 1.00 1.00 C ATOM 879 C GLY A 59 80.526 -3.430 9.016 1.00 1.00 C ATOM 880 O GLY A 59 80.739 -3.686 7.848 1.00 1.00 O ATOM 0 HA2 GLY A 59 80.902 -5.462 9.649 1.00 1.00 H new ATOM 0 HA3 GLY A 59 79.610 -4.670 10.530 1.00 1.00 H new ATOM 884 N CYS A 60 80.230 -2.219 9.401 1.00 1.00 N ATOM 885 CA CYS A 60 80.148 -1.119 8.399 1.00 1.00 C ATOM 886 C CYS A 60 80.096 0.228 9.122 1.00 1.00 C ATOM 887 O CYS A 60 80.466 0.340 10.274 1.00 1.00 O ATOM 888 CB CYS A 60 78.885 -1.292 7.552 1.00 1.00 C ATOM 889 SG CYS A 60 77.450 -1.484 8.639 1.00 1.00 S ATOM 0 H CYS A 60 80.042 -1.944 10.365 1.00 1.00 H new ATOM 0 HA CYS A 60 81.026 -1.151 7.753 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.749 -0.428 6.902 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.984 -2.164 6.906 1.00 1.00 H new ATOM 0 HG CYS A 60 76.377 -1.629 7.920 1.00 1.00 H new ATOM 894 N GLY A 61 79.639 1.250 8.455 1.00 1.00 N ATOM 895 CA GLY A 61 79.561 2.587 9.101 1.00 1.00 C ATOM 896 C GLY A 61 78.451 2.579 10.149 1.00 1.00 C ATOM 897 O GLY A 61 78.123 1.554 10.713 1.00 1.00 O ATOM 0 H GLY A 61 79.316 1.216 7.488 1.00 1.00 H new ATOM 0 HA2 GLY A 61 80.515 2.834 9.567 1.00 1.00 H new ATOM 0 HA3 GLY A 61 79.364 3.354 8.352 1.00 1.00 H new ATOM 901 N THR A 62 77.872 3.714 10.418 1.00 1.00 N ATOM 902 CA THR A 62 76.785 3.773 11.435 1.00 1.00 C ATOM 903 C THR A 62 76.364 5.229 11.643 1.00 1.00 C ATOM 904 O THR A 62 75.253 5.511 12.047 1.00 1.00 O ATOM 905 CB THR A 62 77.285 3.188 12.763 1.00 1.00 C ATOM 906 OG1 THR A 62 76.637 3.847 13.842 1.00 1.00 O ATOM 907 CG2 THR A 62 78.797 3.388 12.874 1.00 1.00 C ATOM 0 H THR A 62 78.104 4.605 9.978 1.00 1.00 H new ATOM 0 HA THR A 62 75.931 3.192 11.086 1.00 1.00 H new ATOM 0 HB THR A 62 77.059 2.122 12.799 1.00 1.00 H new ATOM 0 HG1 THR A 62 76.954 3.474 14.691 1.00 1.00 H new ATOM 0 HG21 THR A 62 79.151 2.972 13.817 1.00 1.00 H new ATOM 0 HG22 THR A 62 79.293 2.882 12.046 1.00 1.00 H new ATOM 0 HG23 THR A 62 79.027 4.453 12.838 1.00 1.00 H new ATOM 915 N ASP A 63 77.239 6.158 11.366 1.00 1.00 N ATOM 916 CA ASP A 63 76.879 7.593 11.546 1.00 1.00 C ATOM 917 C ASP A 63 75.541 7.862 10.858 1.00 1.00 C ATOM 918 O ASP A 63 74.778 8.713 11.270 1.00 1.00 O ATOM 919 CB ASP A 63 77.963 8.474 10.921 1.00 1.00 C ATOM 920 CG ASP A 63 79.201 8.476 11.819 1.00 1.00 C ATOM 921 OD1 ASP A 63 79.405 7.496 12.517 1.00 1.00 O ATOM 922 OD2 ASP A 63 79.925 9.458 11.795 1.00 1.00 O ATOM 0 H ASP A 63 78.184 5.986 11.024 1.00 1.00 H new ATOM 0 HA ASP A 63 76.798 7.822 12.609 1.00 1.00 H new ATOM 0 HB2 ASP A 63 78.221 8.103 9.929 1.00 1.00 H new ATOM 0 HB3 ASP A 63 77.591 9.491 10.794 1.00 1.00 H new ATOM 927 N ILE A 64 75.249 7.136 9.814 1.00 1.00 N ATOM 928 CA ILE A 64 73.960 7.338 9.097 1.00 1.00 C ATOM 929 C ILE A 64 72.818 6.772 9.936 1.00 1.00 C ATOM 930 O ILE A 64 72.096 7.500 10.585 1.00 1.00 O ATOM 931 CB ILE A 64 74.005 6.610 7.757 1.00 1.00 C ATOM 932 CG1 ILE A 64 75.273 7.013 7.001 1.00 1.00 C ATOM 933 CG2 ILE A 64 72.776 6.989 6.928 1.00 1.00 C ATOM 934 CD1 ILE A 64 75.413 8.537 7.014 1.00 1.00 C ATOM 0 H ILE A 64 75.850 6.409 9.426 1.00 1.00 H new ATOM 0 HA ILE A 64 73.801 8.403 8.931 1.00 1.00 H new ATOM 0 HB ILE A 64 74.009 5.534 7.929 1.00 1.00 H new ATOM 0 HG12 ILE A 64 76.146 6.553 7.463 1.00 1.00 H new ATOM 0 HG13 ILE A 64 75.228 6.650 5.974 1.00 1.00 H new ATOM 0 HG21 ILE A 64 72.808 6.469 5.971 1.00 1.00 H new ATOM 0 HG22 ILE A 64 71.872 6.703 7.466 1.00 1.00 H new ATOM 0 HG23 ILE A 64 72.771 8.065 6.756 1.00 1.00 H new ATOM 0 HD11 ILE A 64 76.316 8.824 6.476 1.00 1.00 H new ATOM 0 HD12 ILE A 64 74.545 8.986 6.532 1.00 1.00 H new ATOM 0 HD13 ILE A 64 75.478 8.888 8.044 1.00 1.00 H new ATOM 946 N THR A 65 72.655 5.474 9.925 1.00 1.00 N ATOM 947 CA THR A 65 71.566 4.835 10.722 1.00 1.00 C ATOM 948 C THR A 65 70.240 4.906 9.961 1.00 1.00 C ATOM 949 O THR A 65 69.345 4.118 10.194 1.00 1.00 O ATOM 950 CB THR A 65 71.413 5.552 12.069 1.00 1.00 C ATOM 951 OG1 THR A 65 72.688 5.985 12.520 1.00 1.00 O ATOM 952 CG2 THR A 65 70.806 4.593 13.094 1.00 1.00 C ATOM 0 H THR A 65 73.235 4.825 9.393 1.00 1.00 H new ATOM 0 HA THR A 65 71.829 3.791 10.891 1.00 1.00 H new ATOM 0 HB THR A 65 70.757 6.414 11.949 1.00 1.00 H new ATOM 0 HG1 THR A 65 73.367 5.328 12.260 1.00 1.00 H new ATOM 0 HG21 THR A 65 70.698 5.104 14.051 1.00 1.00 H new ATOM 0 HG22 THR A 65 69.827 4.261 12.747 1.00 1.00 H new ATOM 0 HG23 THR A 65 71.460 3.729 13.216 1.00 1.00 H new ATOM 960 N VAL A 66 70.093 5.846 9.064 1.00 1.00 N ATOM 961 CA VAL A 66 68.805 5.955 8.313 1.00 1.00 C ATOM 962 C VAL A 66 69.063 6.289 6.838 1.00 1.00 C ATOM 963 O VAL A 66 68.931 5.442 5.977 1.00 1.00 O ATOM 964 CB VAL A 66 67.936 7.051 8.948 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.025 6.431 10.009 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.838 8.100 9.602 1.00 1.00 C ATOM 0 H VAL A 66 70.802 6.538 8.820 1.00 1.00 H new ATOM 0 HA VAL A 66 68.287 4.997 8.364 1.00 1.00 H new ATOM 0 HB VAL A 66 67.326 7.523 8.177 1.00 1.00 H new ATOM 0 HG11 VAL A 66 66.409 7.209 10.459 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.383 5.683 9.545 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.634 5.959 10.780 1.00 1.00 H new ATOM 0 HG21 VAL A 66 68.223 8.879 10.053 1.00 1.00 H new ATOM 0 HG22 VAL A 66 69.447 7.627 10.372 1.00 1.00 H new ATOM 0 HG23 VAL A 66 69.488 8.543 8.847 1.00 1.00 H new ATOM 976 N ILE A 67 69.399 7.516 6.533 1.00 1.00 N ATOM 977 CA ILE A 67 69.629 7.894 5.102 1.00 1.00 C ATOM 978 C ILE A 67 71.072 8.357 4.885 1.00 1.00 C ATOM 979 O ILE A 67 71.477 9.407 5.344 1.00 1.00 O ATOM 980 CB ILE A 67 68.674 9.029 4.723 1.00 1.00 C ATOM 981 CG1 ILE A 67 67.232 8.521 4.780 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.988 9.509 3.305 1.00 1.00 C ATOM 983 CD1 ILE A 67 66.268 9.705 4.683 1.00 1.00 C ATOM 0 H ILE A 67 69.524 8.271 7.208 1.00 1.00 H new ATOM 0 HA ILE A 67 69.447 7.020 4.477 1.00 1.00 H new ATOM 0 HB ILE A 67 68.798 9.856 5.422 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.049 7.822 3.964 1.00 1.00 H new ATOM 0 HG13 ILE A 67 67.064 7.977 5.709 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.308 10.317 3.035 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.016 9.870 3.262 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.865 8.682 2.605 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.241 9.342 4.724 1.00 1.00 H new ATOM 0 HD12 ILE A 67 66.445 10.387 5.514 1.00 1.00 H new ATOM 0 HD13 ILE A 67 66.430 10.230 3.742 1.00 1.00 H new ATOM 995 N CYS A 68 71.844 7.582 4.171 1.00 1.00 N ATOM 996 CA CYS A 68 73.258 7.970 3.899 1.00 1.00 C ATOM 997 C CYS A 68 73.289 8.996 2.761 1.00 1.00 C ATOM 998 O CYS A 68 72.436 8.994 1.895 1.00 1.00 O ATOM 999 CB CYS A 68 74.057 6.726 3.492 1.00 1.00 C ATOM 1000 SG CYS A 68 73.767 6.366 1.742 1.00 1.00 S ATOM 0 H CYS A 68 71.554 6.693 3.763 1.00 1.00 H new ATOM 0 HA CYS A 68 73.700 8.406 4.795 1.00 1.00 H new ATOM 0 HB2 CYS A 68 75.120 6.890 3.669 1.00 1.00 H new ATOM 0 HB3 CYS A 68 73.760 5.874 4.103 1.00 1.00 H new ATOM 0 HG CYS A 68 74.446 5.313 1.397 1.00 1.00 H new ATOM 1005 N PRO A 69 74.265 9.869 2.754 1.00 1.00 N ATOM 1006 CA PRO A 69 74.394 10.909 1.692 1.00 1.00 C ATOM 1007 C PRO A 69 74.679 10.282 0.325 1.00 1.00 C ATOM 1008 O PRO A 69 74.589 10.929 -0.700 1.00 1.00 O ATOM 1009 CB PRO A 69 75.574 11.776 2.154 1.00 1.00 C ATOM 1010 CG PRO A 69 76.347 10.924 3.106 1.00 1.00 C ATOM 1011 CD PRO A 69 75.347 9.959 3.747 1.00 1.00 C ATOM 0 HA PRO A 69 73.476 11.482 1.565 1.00 1.00 H new ATOM 0 HB2 PRO A 69 76.192 12.080 1.309 1.00 1.00 H new ATOM 0 HB3 PRO A 69 75.225 12.688 2.638 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.133 10.377 2.585 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.834 11.536 3.865 1.00 1.00 H new ATOM 0 HD2 PRO A 69 75.797 8.985 3.939 1.00 1.00 H new ATOM 0 HD3 PRO A 69 74.983 10.336 4.703 1.00 1.00 H new ATOM 1019 N TRP A 70 75.018 9.021 0.305 1.00 1.00 N ATOM 1020 CA TRP A 70 75.303 8.343 -0.989 1.00 1.00 C ATOM 1021 C TRP A 70 73.978 7.958 -1.654 1.00 1.00 C ATOM 1022 O TRP A 70 73.907 7.764 -2.852 1.00 1.00 O ATOM 1023 CB TRP A 70 76.142 7.083 -0.726 1.00 1.00 C ATOM 1024 CG TRP A 70 77.194 6.955 -1.780 1.00 1.00 C ATOM 1025 CD1 TRP A 70 76.954 6.795 -3.102 1.00 1.00 C ATOM 1026 CD2 TRP A 70 78.644 6.972 -1.627 1.00 1.00 C ATOM 1027 NE1 TRP A 70 78.162 6.713 -3.770 1.00 1.00 N ATOM 1028 CE2 TRP A 70 79.233 6.816 -2.905 1.00 1.00 C ATOM 1029 CE3 TRP A 70 79.495 7.105 -0.516 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 80.620 6.795 -3.073 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 80.888 7.083 -0.681 1.00 1.00 C ATOM 1032 CH2 TRP A 70 81.450 6.929 -1.956 1.00 1.00 C ATOM 0 H TRP A 70 75.110 8.431 1.132 1.00 1.00 H new ATOM 0 HA TRP A 70 75.857 9.012 -1.647 1.00 1.00 H new ATOM 0 HB2 TRP A 70 76.605 7.140 0.259 1.00 1.00 H new ATOM 0 HB3 TRP A 70 75.502 6.201 -0.727 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.978 6.740 -3.561 1.00 1.00 H new ATOM 0 HE1 TRP A 70 78.251 6.591 -4.779 1.00 1.00 H new ATOM 0 HE3 TRP A 70 79.074 7.225 0.471 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 81.047 6.676 -4.058 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 81.532 7.185 0.180 1.00 1.00 H new ATOM 0 HH2 TRP A 70 82.523 6.914 -2.075 1.00 1.00 H new ATOM 1043 N GLU A 71 72.928 7.848 -0.884 1.00 1.00 N ATOM 1044 CA GLU A 71 71.606 7.478 -1.467 1.00 1.00 C ATOM 1045 C GLU A 71 71.364 8.303 -2.733 1.00 1.00 C ATOM 1046 O GLU A 71 71.014 7.776 -3.770 1.00 1.00 O ATOM 1047 CB GLU A 71 70.499 7.768 -0.443 1.00 1.00 C ATOM 1048 CG GLU A 71 70.255 6.523 0.412 1.00 1.00 C ATOM 1049 CD GLU A 71 69.350 5.551 -0.347 1.00 1.00 C ATOM 1050 OE1 GLU A 71 69.807 4.990 -1.329 1.00 1.00 O ATOM 1051 OE2 GLU A 71 68.214 5.384 0.067 1.00 1.00 O ATOM 0 H GLU A 71 72.929 7.999 0.125 1.00 1.00 H new ATOM 0 HA GLU A 71 71.598 6.417 -1.717 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.786 8.607 0.191 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.581 8.056 -0.956 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.203 6.042 0.651 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.792 6.804 1.358 1.00 1.00 H new ATOM 1058 N ALA A 72 71.553 9.591 -2.657 1.00 1.00 N ATOM 1059 CA ALA A 72 71.340 10.447 -3.857 1.00 1.00 C ATOM 1060 C ALA A 72 72.357 10.063 -4.933 1.00 1.00 C ATOM 1061 O ALA A 72 73.281 10.799 -5.218 1.00 1.00 O ATOM 1062 CB ALA A 72 71.531 11.917 -3.476 1.00 1.00 C ATOM 0 H ALA A 72 71.846 10.088 -1.816 1.00 1.00 H new ATOM 0 HA ALA A 72 70.329 10.301 -4.238 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.375 12.544 -4.354 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.812 12.189 -2.704 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.543 12.067 -3.098 1.00 1.00 H new ATOM 1068 N CYS A 73 72.200 8.913 -5.530 1.00 1.00 N ATOM 1069 CA CYS A 73 73.164 8.483 -6.581 1.00 1.00 C ATOM 1070 C CYS A 73 72.878 9.239 -7.879 1.00 1.00 C ATOM 1071 O CYS A 73 72.133 8.783 -8.724 1.00 1.00 O ATOM 1072 CB CYS A 73 73.019 6.979 -6.824 1.00 1.00 C ATOM 1073 SG CYS A 73 71.286 6.585 -7.166 1.00 1.00 S ATOM 0 H CYS A 73 71.447 8.254 -5.335 1.00 1.00 H new ATOM 0 HA CYS A 73 74.180 8.701 -6.251 1.00 1.00 H new ATOM 0 HB2 CYS A 73 73.644 6.674 -7.663 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.363 6.424 -5.951 1.00 1.00 H new ATOM 0 HG CYS A 73 70.821 7.410 -8.056 1.00 1.00 H new ATOM 1078 N ASN A 74 73.472 10.388 -8.048 1.00 1.00 N ATOM 1079 CA ASN A 74 73.243 11.168 -9.296 1.00 1.00 C ATOM 1080 C ASN A 74 74.090 10.568 -10.418 1.00 1.00 C ATOM 1081 O ASN A 74 74.137 11.080 -11.519 1.00 1.00 O ATOM 1082 CB ASN A 74 73.649 12.625 -9.068 1.00 1.00 C ATOM 1083 CG ASN A 74 72.913 13.175 -7.844 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.739 12.696 -7.535 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 73.412 14.049 -7.163 1.00 1.00 N flip ATOM 0 H ASN A 74 74.106 10.820 -7.376 1.00 1.00 H new ATOM 0 HA ASN A 74 72.189 11.129 -9.570 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.727 12.694 -8.919 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.410 13.222 -9.948 1.00 1.00 H new ATOM 0 HD21 ASN A 74 74.330 14.423 -7.405 1.00 1.00 H new ATOM 0 HD22 ASN A 74 72.913 14.409 -6.349 1.00 1.00 H new ATOM 1092 N HIS A 75 74.762 9.484 -10.142 1.00 1.00 N ATOM 1093 CA HIS A 75 75.611 8.842 -11.183 1.00 1.00 C ATOM 1094 C HIS A 75 76.121 7.498 -10.658 1.00 1.00 C ATOM 1095 O HIS A 75 76.633 7.403 -9.561 1.00 1.00 O ATOM 1096 CB HIS A 75 76.800 9.751 -11.505 1.00 1.00 C ATOM 1097 CG HIS A 75 77.753 9.028 -12.417 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.475 7.919 -12.002 1.00 1.00 N ATOM 1099 CD2 HIS A 75 78.113 9.243 -13.725 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.226 7.510 -13.040 1.00 1.00 C ATOM 1101 NE2 HIS A 75 79.043 8.283 -14.113 1.00 1.00 N ATOM 0 H HIS A 75 74.759 9.014 -9.237 1.00 1.00 H new ATOM 0 HA HIS A 75 75.024 8.682 -12.088 1.00 1.00 H new ATOM 0 HB2 HIS A 75 76.452 10.669 -11.979 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.309 10.041 -10.586 1.00 1.00 H new ATOM 0 HD2 HIS A 75 77.733 10.034 -14.355 1.00 1.00 H new ATOM 0 HE1 HIS A 75 79.894 6.662 -13.009 1.00 1.00 H new ATOM 0 HE2 HIS A 75 79.490 8.190 -15.025 1.00 1.00 H new ATOM 1110 N CYS A 76 75.984 6.456 -11.432 1.00 1.00 N ATOM 1111 CA CYS A 76 76.459 5.119 -10.977 1.00 1.00 C ATOM 1112 C CYS A 76 76.842 4.275 -12.194 1.00 1.00 C ATOM 1113 O CYS A 76 76.623 3.080 -12.226 1.00 1.00 O ATOM 1114 CB CYS A 76 75.342 4.419 -10.201 1.00 1.00 C ATOM 1115 SG CYS A 76 75.986 2.900 -9.457 1.00 1.00 S ATOM 0 H CYS A 76 75.563 6.473 -12.361 1.00 1.00 H new ATOM 0 HA CYS A 76 77.328 5.241 -10.331 1.00 1.00 H new ATOM 0 HB2 CYS A 76 74.953 5.080 -9.426 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.512 4.187 -10.868 1.00 1.00 H new ATOM 0 HG CYS A 76 76.592 2.195 -10.366 1.00 1.00 H new ATOM 1120 N GLU A 77 77.410 4.888 -13.196 1.00 1.00 N ATOM 1121 CA GLU A 77 77.804 4.123 -14.412 1.00 1.00 C ATOM 1122 C GLU A 77 79.019 3.246 -14.098 1.00 1.00 C ATOM 1123 O GLU A 77 79.011 2.053 -14.334 1.00 1.00 O ATOM 1124 CB GLU A 77 78.158 5.102 -15.539 1.00 1.00 C ATOM 1125 CG GLU A 77 76.890 5.477 -16.309 1.00 1.00 C ATOM 1126 CD GLU A 77 77.253 6.403 -17.471 1.00 1.00 C ATOM 1127 OE1 GLU A 77 77.408 7.589 -17.232 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.369 5.910 -18.581 1.00 1.00 O ATOM 0 H GLU A 77 77.618 5.886 -13.225 1.00 1.00 H new ATOM 0 HA GLU A 77 76.974 3.490 -14.725 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.622 5.997 -15.125 1.00 1.00 H new ATOM 0 HB3 GLU A 77 78.885 4.649 -16.213 1.00 1.00 H new ATOM 0 HG2 GLU A 77 76.401 4.578 -16.685 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.181 5.971 -15.644 1.00 1.00 H new ATOM 1135 N LEU A 78 80.069 3.826 -13.580 1.00 1.00 N ATOM 1136 CA LEU A 78 81.284 3.021 -13.267 1.00 1.00 C ATOM 1137 C LEU A 78 81.614 2.136 -14.473 1.00 1.00 C ATOM 1138 O LEU A 78 82.108 2.609 -15.475 1.00 1.00 O ATOM 1139 CB LEU A 78 81.021 2.144 -12.034 1.00 1.00 C ATOM 1140 CG LEU A 78 81.353 2.933 -10.766 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.437 4.154 -10.669 1.00 1.00 C ATOM 1142 CD2 LEU A 78 81.142 2.039 -9.542 1.00 1.00 C ATOM 0 H LEU A 78 80.137 4.820 -13.361 1.00 1.00 H new ATOM 0 HA LEU A 78 82.123 3.684 -13.055 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.978 1.828 -12.015 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.628 1.240 -12.082 1.00 1.00 H new ATOM 0 HG LEU A 78 82.392 3.261 -10.803 1.00 1.00 H new ATOM 0 HD11 LEU A 78 80.674 4.716 -9.765 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.585 4.790 -11.541 1.00 1.00 H new ATOM 0 HD13 LEU A 78 79.398 3.827 -10.631 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.378 2.599 -8.637 1.00 1.00 H new ATOM 0 HD22 LEU A 78 80.103 1.712 -9.505 1.00 1.00 H new ATOM 0 HD23 LEU A 78 81.795 1.169 -9.610 1.00 1.00 H new