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= -0.5! USER MOD Single : A 62 THR OG1 : rot 45:sc= -0.173! USER MOD Single : A 65 THR OG1 : rot -57:sc= 1.12 USER MOD Single : A 68 CYS SG : rot 180:sc= -2.85! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.228 USER MOD Single : A 74 ASN : amide:sc= 0.0709 K(o=0.071,f=-1.1) USER MOD Single : A 75 HIS : no HD1:sc= -0.324 X(o=-0.32,f=-0.53) USER MOD Single : A 76 CYS SG : rot 51:sc= 0.176! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 81.837 4.515 10.507 1.00 1.00 N ATOM 878 CA GLY A 59 80.855 5.590 10.833 1.00 1.00 C ATOM 879 C GLY A 59 79.493 5.255 10.219 1.00 1.00 C ATOM 880 O GLY A 59 79.093 4.110 10.161 1.00 1.00 O ATOM 0 HA2 GLY A 59 80.761 5.693 11.914 1.00 1.00 H new ATOM 0 HA3 GLY A 59 81.210 6.547 10.451 1.00 1.00 H new ATOM 884 N CYS A 60 78.781 6.252 9.763 1.00 1.00 N ATOM 885 CA CYS A 60 77.442 6.009 9.153 1.00 1.00 C ATOM 886 C CYS A 60 76.569 5.214 10.127 1.00 1.00 C ATOM 887 O CYS A 60 75.731 5.764 10.814 1.00 1.00 O ATOM 888 CB CYS A 60 77.603 5.219 7.850 1.00 1.00 C ATOM 889 SG CYS A 60 75.984 4.624 7.300 1.00 1.00 S ATOM 0 H CYS A 60 79.072 7.229 9.787 1.00 1.00 H new ATOM 0 HA CYS A 60 76.967 6.966 8.939 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.050 5.851 7.082 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.279 4.377 8.004 1.00 1.00 H new ATOM 0 HG CYS A 60 76.120 3.956 6.193 1.00 1.00 H new ATOM 894 N GLY A 61 76.751 3.924 10.185 1.00 1.00 N ATOM 895 CA GLY A 61 75.923 3.093 11.107 1.00 1.00 C ATOM 896 C GLY A 61 74.636 2.689 10.389 1.00 1.00 C ATOM 897 O GLY A 61 73.666 2.289 11.001 1.00 1.00 O ATOM 0 H GLY A 61 77.437 3.408 9.634 1.00 1.00 H new ATOM 0 HA2 GLY A 61 76.477 2.206 11.415 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.690 3.653 12.012 1.00 1.00 H new ATOM 901 N THR A 62 74.629 2.796 9.088 1.00 1.00 N ATOM 902 CA THR A 62 73.418 2.427 8.299 1.00 1.00 C ATOM 903 C THR A 62 72.176 3.105 8.880 1.00 1.00 C ATOM 904 O THR A 62 71.071 2.870 8.433 1.00 1.00 O ATOM 905 CB THR A 62 73.220 0.913 8.329 1.00 1.00 C ATOM 906 OG1 THR A 62 73.470 0.431 9.642 1.00 1.00 O ATOM 907 CG2 THR A 62 74.187 0.250 7.347 1.00 1.00 C ATOM 0 H THR A 62 75.418 3.126 8.532 1.00 1.00 H new ATOM 0 HA THR A 62 73.562 2.760 7.271 1.00 1.00 H new ATOM 0 HB THR A 62 72.196 0.674 8.042 1.00 1.00 H new ATOM 0 HG1 THR A 62 73.035 1.018 10.295 1.00 1.00 H new ATOM 0 HG21 THR A 62 74.045 -0.830 7.370 1.00 1.00 H new ATOM 0 HG22 THR A 62 73.994 0.621 6.340 1.00 1.00 H new ATOM 0 HG23 THR A 62 75.213 0.487 7.630 1.00 1.00 H new ATOM 915 N ASP A 63 72.337 3.941 9.865 1.00 1.00 N ATOM 916 CA ASP A 63 71.150 4.621 10.451 1.00 1.00 C ATOM 917 C ASP A 63 70.612 5.634 9.441 1.00 1.00 C ATOM 918 O ASP A 63 70.410 6.789 9.757 1.00 1.00 O ATOM 919 CB ASP A 63 71.557 5.348 11.734 1.00 1.00 C ATOM 920 CG ASP A 63 71.791 4.326 12.848 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.866 3.594 13.158 1.00 1.00 O ATOM 922 OD2 ASP A 63 72.892 4.293 13.373 1.00 1.00 O ATOM 0 H ASP A 63 73.233 4.182 10.288 1.00 1.00 H new ATOM 0 HA ASP A 63 70.381 3.885 10.684 1.00 1.00 H new ATOM 0 HB2 ASP A 63 72.463 5.929 11.563 1.00 1.00 H new ATOM 0 HB3 ASP A 63 70.778 6.051 12.029 1.00 1.00 H new ATOM 927 N ILE A 64 70.389 5.215 8.220 1.00 1.00 N ATOM 928 CA ILE A 64 69.876 6.163 7.191 1.00 1.00 C ATOM 929 C ILE A 64 70.816 7.369 7.124 1.00 1.00 C ATOM 930 O ILE A 64 70.596 8.304 6.382 1.00 1.00 O ATOM 931 CB ILE A 64 68.464 6.621 7.592 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.438 5.602 7.091 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.172 7.986 6.966 1.00 1.00 C ATOM 934 CD1 ILE A 64 67.780 4.218 7.645 1.00 1.00 C ATOM 0 H ILE A 64 70.540 4.260 7.895 1.00 1.00 H new ATOM 0 HA ILE A 64 69.833 5.679 6.215 1.00 1.00 H new ATOM 0 HB ILE A 64 68.402 6.699 8.677 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.436 5.894 7.406 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.435 5.579 6.001 1.00 1.00 H new ATOM 0 HG21 ILE A 64 67.171 8.310 7.251 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.903 8.713 7.320 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.234 7.909 5.880 1.00 1.00 H new ATOM 0 HD11 ILE A 64 67.049 3.492 7.288 1.00 1.00 H new ATOM 0 HD12 ILE A 64 68.775 3.927 7.308 1.00 1.00 H new ATOM 0 HD13 ILE A 64 67.760 4.247 8.734 1.00 1.00 H new ATOM 946 N THR A 65 71.858 7.353 7.908 1.00 1.00 N ATOM 947 CA THR A 65 72.811 8.502 7.925 1.00 1.00 C ATOM 948 C THR A 65 72.056 9.793 7.613 1.00 1.00 C ATOM 949 O THR A 65 72.489 10.601 6.816 1.00 1.00 O ATOM 950 CB THR A 65 73.927 8.290 6.900 1.00 1.00 C ATOM 951 OG1 THR A 65 74.765 9.436 6.872 1.00 1.00 O ATOM 952 CG2 THR A 65 73.316 8.068 5.515 1.00 1.00 C ATOM 0 H THR A 65 72.093 6.589 8.542 1.00 1.00 H new ATOM 0 HA THR A 65 73.262 8.573 8.915 1.00 1.00 H new ATOM 0 HB THR A 65 74.515 7.416 7.179 1.00 1.00 H new ATOM 0 HG1 THR A 65 74.228 10.229 6.665 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.112 7.917 4.786 1.00 1.00 H new ATOM 0 HG22 THR A 65 72.673 7.188 5.538 1.00 1.00 H new ATOM 0 HG23 THR A 65 72.727 8.941 5.233 1.00 1.00 H new ATOM 960 N VAL A 66 70.924 9.979 8.235 1.00 1.00 N ATOM 961 CA VAL A 66 70.114 11.204 7.988 1.00 1.00 C ATOM 962 C VAL A 66 69.522 11.147 6.578 1.00 1.00 C ATOM 963 O VAL A 66 68.326 11.252 6.394 1.00 1.00 O ATOM 964 CB VAL A 66 70.993 12.453 8.128 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.105 13.688 8.289 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.890 12.308 9.359 1.00 1.00 C ATOM 0 H VAL A 66 70.523 9.328 8.910 1.00 1.00 H new ATOM 0 HA VAL A 66 69.309 11.254 8.721 1.00 1.00 H new ATOM 0 HB VAL A 66 71.611 12.564 7.237 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.730 14.575 8.388 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.464 13.792 7.413 1.00 1.00 H new ATOM 0 HG13 VAL A 66 69.487 13.578 9.180 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.515 13.195 9.460 1.00 1.00 H new ATOM 0 HG22 VAL A 66 71.271 12.197 10.249 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.524 11.428 9.246 1.00 1.00 H new ATOM 976 N ILE A 67 70.350 10.983 5.580 1.00 1.00 N ATOM 977 CA ILE A 67 69.836 10.921 4.179 1.00 1.00 C ATOM 978 C ILE A 67 70.524 9.787 3.412 1.00 1.00 C ATOM 979 O ILE A 67 71.559 9.979 2.804 1.00 1.00 O ATOM 980 CB ILE A 67 70.121 12.249 3.473 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.334 13.368 4.158 1.00 1.00 C ATOM 982 CG2 ILE A 67 69.693 12.151 2.007 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.805 14.723 3.626 1.00 1.00 C ATOM 0 H ILE A 67 71.361 10.889 5.674 1.00 1.00 H new ATOM 0 HA ILE A 67 68.762 10.736 4.205 1.00 1.00 H new ATOM 0 HB ILE A 67 71.188 12.467 3.526 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.267 13.243 3.972 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.477 13.320 5.237 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.896 13.097 1.505 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.251 11.353 1.518 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.626 11.933 1.953 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.244 15.520 4.114 1.00 1.00 H new ATOM 0 HD12 ILE A 67 70.868 14.846 3.835 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.639 14.769 2.550 1.00 1.00 H new ATOM 995 N CYS A 68 69.954 8.612 3.414 1.00 1.00 N ATOM 996 CA CYS A 68 70.575 7.484 2.662 1.00 1.00 C ATOM 997 C CYS A 68 70.132 7.562 1.196 1.00 1.00 C ATOM 998 O CYS A 68 69.063 8.053 0.893 1.00 1.00 O ATOM 999 CB CYS A 68 70.118 6.151 3.270 1.00 1.00 C ATOM 1000 SG CYS A 68 71.489 5.400 4.182 1.00 1.00 S ATOM 0 H CYS A 68 69.088 8.385 3.902 1.00 1.00 H new ATOM 0 HA CYS A 68 71.661 7.550 2.722 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.271 6.315 3.936 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.779 5.478 2.483 1.00 1.00 H new ATOM 0 HG CYS A 68 71.100 4.272 4.699 1.00 1.00 H new ATOM 1005 N PRO A 69 70.942 7.083 0.289 1.00 1.00 N ATOM 1006 CA PRO A 69 70.613 7.102 -1.167 1.00 1.00 C ATOM 1007 C PRO A 69 69.422 6.195 -1.497 1.00 1.00 C ATOM 1008 O PRO A 69 69.014 6.079 -2.636 1.00 1.00 O ATOM 1009 CB PRO A 69 71.891 6.588 -1.844 1.00 1.00 C ATOM 1010 CG PRO A 69 72.616 5.819 -0.789 1.00 1.00 C ATOM 1011 CD PRO A 69 72.253 6.468 0.548 1.00 1.00 C ATOM 0 HA PRO A 69 70.321 8.096 -1.505 1.00 1.00 H new ATOM 0 HB2 PRO A 69 71.655 5.955 -2.700 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.498 7.413 -2.216 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.322 4.769 -0.803 1.00 1.00 H new ATOM 0 HG3 PRO A 69 73.693 5.851 -0.956 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.199 5.731 1.350 1.00 1.00 H new ATOM 0 HD3 PRO A 69 72.992 7.211 0.847 1.00 1.00 H new ATOM 1019 N TRP A 70 68.862 5.550 -0.508 1.00 1.00 N ATOM 1020 CA TRP A 70 67.701 4.651 -0.764 1.00 1.00 C ATOM 1021 C TRP A 70 66.419 5.481 -0.881 1.00 1.00 C ATOM 1022 O TRP A 70 65.360 4.964 -1.178 1.00 1.00 O ATOM 1023 CB TRP A 70 67.570 3.641 0.383 1.00 1.00 C ATOM 1024 CG TRP A 70 66.939 4.303 1.566 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.085 5.607 1.896 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.068 3.719 2.578 1.00 1.00 C ATOM 1027 NE1 TRP A 70 66.360 5.862 3.045 1.00 1.00 N ATOM 1028 CE2 TRP A 70 65.715 4.731 3.505 1.00 1.00 C ATOM 1029 CE3 TRP A 70 65.555 2.427 2.781 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 64.882 4.466 4.595 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 64.718 2.157 3.874 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.382 3.173 4.779 1.00 1.00 C ATOM 0 H TRP A 70 69.159 5.608 0.466 1.00 1.00 H new ATOM 0 HA TRP A 70 67.860 4.112 -1.698 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.967 2.791 0.065 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.552 3.252 0.652 1.00 1.00 H new ATOM 0 HD1 TRP A 70 67.672 6.331 1.351 1.00 1.00 H new ATOM 0 HE1 TRP A 70 66.308 6.774 3.498 1.00 1.00 H new ATOM 0 HE3 TRP A 70 65.807 1.636 2.090 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 64.627 5.253 5.289 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 64.330 1.160 4.019 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.737 2.957 5.618 1.00 1.00 H new ATOM 1043 N GLU A 71 66.506 6.767 -0.655 1.00 1.00 N ATOM 1044 CA GLU A 71 65.296 7.635 -0.757 1.00 1.00 C ATOM 1045 C GLU A 71 65.648 8.885 -1.564 1.00 1.00 C ATOM 1046 O GLU A 71 64.789 9.654 -1.946 1.00 1.00 O ATOM 1047 CB GLU A 71 64.837 8.042 0.647 1.00 1.00 C ATOM 1048 CG GLU A 71 64.008 6.912 1.261 1.00 1.00 C ATOM 1049 CD GLU A 71 63.614 7.287 2.691 1.00 1.00 C ATOM 1050 OE1 GLU A 71 64.486 7.283 3.545 1.00 1.00 O ATOM 1051 OE2 GLU A 71 62.448 7.571 2.909 1.00 1.00 O ATOM 0 H GLU A 71 67.366 7.254 -0.403 1.00 1.00 H new ATOM 0 HA GLU A 71 64.492 7.091 -1.253 1.00 1.00 H new ATOM 0 HB2 GLU A 71 65.701 8.256 1.276 1.00 1.00 H new ATOM 0 HB3 GLU A 71 64.245 8.956 0.597 1.00 1.00 H new ATOM 0 HG2 GLU A 71 63.115 6.734 0.661 1.00 1.00 H new ATOM 0 HG3 GLU A 71 64.581 5.985 1.262 1.00 1.00 H new ATOM 1058 N ALA A 72 66.909 9.089 -1.829 1.00 1.00 N ATOM 1059 CA ALA A 72 67.324 10.285 -2.613 1.00 1.00 C ATOM 1060 C ALA A 72 66.727 10.201 -4.019 1.00 1.00 C ATOM 1061 O ALA A 72 65.532 10.055 -4.188 1.00 1.00 O ATOM 1062 CB ALA A 72 68.850 10.324 -2.708 1.00 1.00 C ATOM 0 H ALA A 72 67.671 8.478 -1.536 1.00 1.00 H new ATOM 0 HA ALA A 72 66.967 11.189 -2.119 1.00 1.00 H new ATOM 0 HB1 ALA A 72 69.157 11.199 -3.282 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.276 10.380 -1.706 1.00 1.00 H new ATOM 0 HB3 ALA A 72 69.207 9.421 -3.204 1.00 1.00 H new ATOM 1068 N CYS A 73 67.548 10.288 -5.029 1.00 1.00 N ATOM 1069 CA CYS A 73 67.024 10.210 -6.422 1.00 1.00 C ATOM 1070 C CYS A 73 66.763 8.745 -6.781 1.00 1.00 C ATOM 1071 O CYS A 73 67.654 8.028 -7.193 1.00 1.00 O ATOM 1072 CB CYS A 73 68.050 10.809 -7.394 1.00 1.00 C ATOM 1073 SG CYS A 73 69.480 11.416 -6.464 1.00 1.00 S ATOM 0 H CYS A 73 68.558 10.410 -4.950 1.00 1.00 H new ATOM 0 HA CYS A 73 66.094 10.773 -6.495 1.00 1.00 H new ATOM 0 HB2 CYS A 73 68.365 10.056 -8.116 1.00 1.00 H new ATOM 0 HB3 CYS A 73 67.598 11.624 -7.960 1.00 1.00 H new ATOM 0 HG CYS A 73 70.350 11.921 -7.287 1.00 1.00 H new ATOM 1078 N ASN A 74 65.549 8.295 -6.624 1.00 1.00 N ATOM 1079 CA ASN A 74 65.230 6.877 -6.953 1.00 1.00 C ATOM 1080 C ASN A 74 65.316 6.669 -8.467 1.00 1.00 C ATOM 1081 O ASN A 74 64.571 5.899 -9.041 1.00 1.00 O ATOM 1082 CB ASN A 74 63.815 6.548 -6.471 1.00 1.00 C ATOM 1083 CG ASN A 74 63.649 7.012 -5.023 1.00 1.00 C ATOM 1084 OD1 ASN A 74 63.337 8.159 -4.772 1.00 1.00 O ATOM 1085 ND2 ASN A 74 63.845 6.162 -4.052 1.00 1.00 N ATOM 0 H ASN A 74 64.763 8.848 -6.282 1.00 1.00 H new ATOM 0 HA ASN A 74 65.945 6.220 -6.457 1.00 1.00 H new ATOM 0 HB2 ASN A 74 63.079 7.039 -7.108 1.00 1.00 H new ATOM 0 HB3 ASN A 74 63.635 5.475 -6.543 1.00 1.00 H new ATOM 0 HD21 ASN A 74 63.736 6.461 -3.083 1.00 1.00 H new ATOM 0 HD22 ASN A 74 64.107 5.199 -4.262 1.00 1.00 H new ATOM 1092 N HIS A 75 66.221 7.349 -9.120 1.00 1.00 N ATOM 1093 CA HIS A 75 66.356 7.190 -10.597 1.00 1.00 C ATOM 1094 C HIS A 75 67.309 6.030 -10.896 1.00 1.00 C ATOM 1095 O HIS A 75 67.718 5.824 -12.022 1.00 1.00 O ATOM 1096 CB HIS A 75 66.918 8.481 -11.200 1.00 1.00 C ATOM 1097 CG HIS A 75 66.684 8.484 -12.686 1.00 1.00 C ATOM 1098 ND1 HIS A 75 65.441 8.216 -13.239 1.00 1.00 N ATOM 1099 CD2 HIS A 75 67.524 8.722 -13.747 1.00 1.00 C ATOM 1100 CE1 HIS A 75 65.564 8.297 -14.576 1.00 1.00 C ATOM 1101 NE2 HIS A 75 66.812 8.602 -14.936 1.00 1.00 N ATOM 0 H HIS A 75 66.873 8.008 -8.694 1.00 1.00 H new ATOM 0 HA HIS A 75 65.379 6.982 -11.033 1.00 1.00 H new ATOM 0 HB2 HIS A 75 66.438 9.347 -10.744 1.00 1.00 H new ATOM 0 HB3 HIS A 75 67.984 8.559 -10.989 1.00 1.00 H new ATOM 0 HD2 HIS A 75 68.574 8.964 -13.670 1.00 1.00 H new ATOM 0 HE1 HIS A 75 64.754 8.135 -15.271 1.00 1.00 H new ATOM 0 HE2 HIS A 75 67.169 8.722 -15.884 1.00 1.00 H new ATOM 1110 N CYS A 76 67.666 5.270 -9.896 1.00 1.00 N ATOM 1111 CA CYS A 76 68.592 4.124 -10.122 1.00 1.00 C ATOM 1112 C CYS A 76 67.821 2.961 -10.750 1.00 1.00 C ATOM 1113 O CYS A 76 67.901 1.836 -10.298 1.00 1.00 O ATOM 1114 CB CYS A 76 69.188 3.679 -8.785 1.00 1.00 C ATOM 1115 SG CYS A 76 67.914 2.851 -7.801 1.00 1.00 S ATOM 0 H CYS A 76 67.356 5.394 -8.932 1.00 1.00 H new ATOM 0 HA CYS A 76 69.394 4.432 -10.793 1.00 1.00 H new ATOM 0 HB2 CYS A 76 70.027 3.004 -8.955 1.00 1.00 H new ATOM 0 HB3 CYS A 76 69.578 4.541 -8.244 1.00 1.00 H new ATOM 0 HG CYS A 76 67.345 1.927 -8.517 1.00 1.00 H new ATOM 1120 N GLU A 77 67.074 3.221 -11.788 1.00 1.00 N ATOM 1121 CA GLU A 77 66.300 2.127 -12.439 1.00 1.00 C ATOM 1122 C GLU A 77 67.256 1.204 -13.200 1.00 1.00 C ATOM 1123 O GLU A 77 66.927 0.677 -14.245 1.00 1.00 O ATOM 1124 CB GLU A 77 65.283 2.734 -13.412 1.00 1.00 C ATOM 1125 CG GLU A 77 64.166 1.723 -13.679 1.00 1.00 C ATOM 1126 CD GLU A 77 63.268 2.240 -14.805 1.00 1.00 C ATOM 1127 OE1 GLU A 77 63.788 2.504 -15.877 1.00 1.00 O ATOM 1128 OE2 GLU A 77 62.076 2.363 -14.577 1.00 1.00 O ATOM 0 H GLU A 77 66.966 4.142 -12.213 1.00 1.00 H new ATOM 0 HA GLU A 77 65.774 1.550 -11.679 1.00 1.00 H new ATOM 0 HB2 GLU A 77 64.866 3.650 -12.994 1.00 1.00 H new ATOM 0 HB3 GLU A 77 65.774 3.004 -14.347 1.00 1.00 H new ATOM 0 HG2 GLU A 77 64.592 0.758 -13.953 1.00 1.00 H new ATOM 0 HG3 GLU A 77 63.579 1.566 -12.774 1.00 1.00 H new ATOM 1135 N LEU A 78 68.438 1.003 -12.682 1.00 1.00 N ATOM 1136 CA LEU A 78 69.415 0.113 -13.371 1.00 1.00 C ATOM 1137 C LEU A 78 69.098 -1.345 -13.027 1.00 1.00 C ATOM 1138 O LEU A 78 68.463 -1.630 -12.031 1.00 1.00 O ATOM 1139 CB LEU A 78 70.834 0.454 -12.902 1.00 1.00 C ATOM 1140 CG LEU A 78 71.319 1.718 -13.614 1.00 1.00 C ATOM 1141 CD1 LEU A 78 70.288 2.833 -13.435 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.655 2.159 -13.013 1.00 1.00 C ATOM 0 H LEU A 78 68.769 1.417 -11.811 1.00 1.00 H new ATOM 0 HA LEU A 78 69.346 0.257 -14.449 1.00 1.00 H new ATOM 0 HB2 LEU A 78 70.845 0.605 -11.823 1.00 1.00 H new ATOM 0 HB3 LEU A 78 71.508 -0.376 -13.114 1.00 1.00 H new ATOM 0 HG LEU A 78 71.448 1.510 -14.676 1.00 1.00 H new ATOM 0 HD11 LEU A 78 70.634 3.733 -13.942 1.00 1.00 H new ATOM 0 HD12 LEU A 78 69.335 2.519 -13.862 1.00 1.00 H new ATOM 0 HD13 LEU A 78 70.159 3.042 -12.373 1.00 1.00 H new ATOM 0 HD21 LEU A 78 73.002 3.060 -13.519 1.00 1.00 H new ATOM 0 HD22 LEU A 78 72.525 2.367 -11.951 1.00 1.00 H new ATOM 0 HD23 LEU A 78 73.391 1.365 -13.140 1.00 1.00 H new