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 165:sc= -1.78! USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.626! USER MOD Single : A 65 THR OG1 : rot 81:sc= 0.594 USER MOD Single : A 68 CYS SG : rot 180:sc= -3.18! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -3.44! C(o=-3.4!,f=-3!) USER MOD Single : A 75 HIS : no HE2:sc= -8.79! C(o=-8.8!,f=-15!) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.748 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.535 11.650 4.212 1.00 1.00 N ATOM 878 CA GLY A 59 69.327 10.817 5.432 1.00 1.00 C ATOM 879 C GLY A 59 68.548 9.555 5.058 1.00 1.00 C ATOM 880 O GLY A 59 68.228 8.738 5.899 1.00 1.00 O ATOM 0 HA2 GLY A 59 70.288 10.548 5.870 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.781 11.385 6.185 1.00 1.00 H new ATOM 884 N CYS A 60 68.242 9.387 3.800 1.00 1.00 N ATOM 885 CA CYS A 60 67.486 8.177 3.370 1.00 1.00 C ATOM 886 C CYS A 60 66.098 8.187 4.015 1.00 1.00 C ATOM 887 O CYS A 60 65.566 9.227 4.350 1.00 1.00 O ATOM 888 CB CYS A 60 68.246 6.921 3.804 1.00 1.00 C ATOM 889 SG CYS A 60 70.025 7.251 3.767 1.00 1.00 S ATOM 0 H CYS A 60 68.483 10.036 3.051 1.00 1.00 H new ATOM 0 HA CYS A 60 67.380 8.179 2.285 1.00 1.00 H new ATOM 0 HB2 CYS A 60 67.941 6.627 4.808 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.005 6.090 3.141 1.00 1.00 H new ATOM 0 HG CYS A 60 70.653 6.319 4.421 1.00 1.00 H new ATOM 894 N GLY A 61 65.506 7.036 4.191 1.00 1.00 N ATOM 895 CA GLY A 61 64.152 6.979 4.814 1.00 1.00 C ATOM 896 C GLY A 61 64.290 6.784 6.324 1.00 1.00 C ATOM 897 O GLY A 61 64.336 7.734 7.080 1.00 1.00 O ATOM 0 H GLY A 61 65.902 6.133 3.930 1.00 1.00 H new ATOM 0 HA2 GLY A 61 63.605 7.898 4.604 1.00 1.00 H new ATOM 0 HA3 GLY A 61 63.576 6.160 4.383 1.00 1.00 H new ATOM 901 N THR A 62 64.357 5.559 6.770 1.00 1.00 N ATOM 902 CA THR A 62 64.492 5.300 8.233 1.00 1.00 C ATOM 903 C THR A 62 65.346 4.049 8.449 1.00 1.00 C ATOM 904 O THR A 62 66.432 4.113 8.992 1.00 1.00 O ATOM 905 CB THR A 62 63.105 5.084 8.844 1.00 1.00 C ATOM 906 OG1 THR A 62 62.690 3.746 8.611 1.00 1.00 O ATOM 907 CG2 THR A 62 62.107 6.049 8.203 1.00 1.00 C ATOM 0 H THR A 62 64.324 4.725 6.184 1.00 1.00 H new ATOM 0 HA THR A 62 64.969 6.155 8.712 1.00 1.00 H new ATOM 0 HB THR A 62 63.148 5.270 9.917 1.00 1.00 H new ATOM 0 HG1 THR A 62 61.803 3.606 9.003 1.00 1.00 H new ATOM 0 HG21 THR A 62 61.120 5.894 8.639 1.00 1.00 H new ATOM 0 HG22 THR A 62 62.426 7.075 8.383 1.00 1.00 H new ATOM 0 HG23 THR A 62 62.062 5.866 7.129 1.00 1.00 H new ATOM 915 N ASP A 63 64.868 2.910 8.025 1.00 1.00 N ATOM 916 CA ASP A 63 65.659 1.660 8.205 1.00 1.00 C ATOM 917 C ASP A 63 66.963 1.773 7.415 1.00 1.00 C ATOM 918 O ASP A 63 67.761 0.857 7.380 1.00 1.00 O ATOM 919 CB ASP A 63 64.851 0.465 7.691 1.00 1.00 C ATOM 920 CG ASP A 63 64.382 0.742 6.261 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.218 1.903 5.927 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.196 -0.213 5.525 1.00 1.00 O ATOM 0 H ASP A 63 63.966 2.792 7.563 1.00 1.00 H new ATOM 0 HA ASP A 63 65.882 1.516 9.262 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.461 -0.438 7.716 1.00 1.00 H new ATOM 0 HB3 ASP A 63 63.992 0.288 8.339 1.00 1.00 H new ATOM 927 N ILE A 64 67.183 2.895 6.781 1.00 1.00 N ATOM 928 CA ILE A 64 68.433 3.085 5.988 1.00 1.00 C ATOM 929 C ILE A 64 69.053 4.435 6.350 1.00 1.00 C ATOM 930 O ILE A 64 69.600 5.124 5.513 1.00 1.00 O ATOM 931 CB ILE A 64 68.099 3.066 4.491 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.233 1.843 4.179 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.394 2.993 3.679 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.672 1.964 2.761 1.00 1.00 C ATOM 0 H ILE A 64 66.547 3.692 6.779 1.00 1.00 H new ATOM 0 HA ILE A 64 69.135 2.282 6.213 1.00 1.00 H new ATOM 0 HB ILE A 64 67.557 3.974 4.228 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.825 0.932 4.271 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.418 1.768 4.899 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.156 2.979 2.615 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.013 3.862 3.902 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.937 2.085 3.941 1.00 1.00 H new ATOM 0 HD11 ILE A 64 66.055 1.093 2.538 1.00 1.00 H new ATOM 0 HD12 ILE A 64 66.066 2.867 2.685 1.00 1.00 H new ATOM 0 HD13 ILE A 64 67.494 2.018 2.048 1.00 1.00 H new ATOM 946 N THR A 65 68.974 4.821 7.593 1.00 1.00 N ATOM 947 CA THR A 65 69.560 6.122 8.003 1.00 1.00 C ATOM 948 C THR A 65 71.070 5.953 8.153 1.00 1.00 C ATOM 949 O THR A 65 71.588 5.833 9.246 1.00 1.00 O ATOM 950 CB THR A 65 68.945 6.562 9.338 1.00 1.00 C ATOM 951 OG1 THR A 65 67.577 6.181 9.375 1.00 1.00 O ATOM 952 CG2 THR A 65 69.058 8.081 9.478 1.00 1.00 C ATOM 0 H THR A 65 68.528 4.290 8.341 1.00 1.00 H new ATOM 0 HA THR A 65 69.350 6.883 7.251 1.00 1.00 H new ATOM 0 HB THR A 65 69.478 6.084 10.160 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.508 5.234 9.618 1.00 1.00 H new ATOM 0 HG21 THR A 65 68.621 8.392 10.427 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.108 8.372 9.449 1.00 1.00 H new ATOM 0 HG23 THR A 65 68.526 8.563 8.658 1.00 1.00 H new ATOM 960 N VAL A 66 71.780 5.936 7.059 1.00 1.00 N ATOM 961 CA VAL A 66 73.258 5.771 7.129 1.00 1.00 C ATOM 962 C VAL A 66 73.589 4.344 7.577 1.00 1.00 C ATOM 963 O VAL A 66 74.692 3.867 7.397 1.00 1.00 O ATOM 964 CB VAL A 66 73.842 6.779 8.131 1.00 1.00 C ATOM 965 CG1 VAL A 66 75.276 7.127 7.729 1.00 1.00 C ATOM 966 CG2 VAL A 66 72.990 8.050 8.128 1.00 1.00 C ATOM 0 H VAL A 66 71.399 6.030 6.118 1.00 1.00 H new ATOM 0 HA VAL A 66 73.692 5.951 6.146 1.00 1.00 H new ATOM 0 HB VAL A 66 73.841 6.341 9.129 1.00 1.00 H new ATOM 0 HG11 VAL A 66 75.690 7.842 8.440 1.00 1.00 H new ATOM 0 HG12 VAL A 66 75.884 6.222 7.729 1.00 1.00 H new ATOM 0 HG13 VAL A 66 75.278 7.565 6.731 1.00 1.00 H new ATOM 0 HG21 VAL A 66 73.403 8.766 8.838 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.992 8.487 7.129 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.968 7.803 8.414 1.00 1.00 H new ATOM 976 N ILE A 67 72.639 3.659 8.159 1.00 1.00 N ATOM 977 CA ILE A 67 72.889 2.261 8.618 1.00 1.00 C ATOM 978 C ILE A 67 71.713 1.376 8.206 1.00 1.00 C ATOM 979 O ILE A 67 70.619 1.503 8.719 1.00 1.00 O ATOM 980 CB ILE A 67 73.033 2.239 10.141 1.00 1.00 C ATOM 981 CG1 ILE A 67 74.154 3.193 10.560 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.374 0.821 10.602 1.00 1.00 C ATOM 983 CD1 ILE A 67 74.193 3.297 12.086 1.00 1.00 C ATOM 0 H ILE A 67 71.698 4.009 8.337 1.00 1.00 H new ATOM 0 HA ILE A 67 73.806 1.887 8.163 1.00 1.00 H new ATOM 0 HB ILE A 67 72.095 2.554 10.599 1.00 1.00 H new ATOM 0 HG12 ILE A 67 75.112 2.832 10.185 1.00 1.00 H new ATOM 0 HG13 ILE A 67 73.991 4.178 10.122 1.00 1.00 H new ATOM 0 HG21 ILE A 67 73.476 0.806 11.687 1.00 1.00 H new ATOM 0 HG22 ILE A 67 72.577 0.140 10.303 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.312 0.505 10.145 1.00 1.00 H new ATOM 0 HD11 ILE A 67 74.991 3.976 12.384 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.238 3.677 12.449 1.00 1.00 H new ATOM 0 HD13 ILE A 67 74.377 2.311 12.513 1.00 1.00 H new ATOM 995 N CYS A 68 71.931 0.479 7.283 1.00 1.00 N ATOM 996 CA CYS A 68 70.832 -0.421 6.830 1.00 1.00 C ATOM 997 C CYS A 68 71.118 -1.846 7.314 1.00 1.00 C ATOM 998 O CYS A 68 72.252 -2.209 7.557 1.00 1.00 O ATOM 999 CB CYS A 68 70.756 -0.386 5.296 1.00 1.00 C ATOM 1000 SG CYS A 68 70.604 -2.072 4.655 1.00 1.00 S ATOM 0 H CYS A 68 72.828 0.330 6.821 1.00 1.00 H new ATOM 0 HA CYS A 68 69.879 -0.090 7.243 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.902 0.213 4.978 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.648 0.089 4.889 1.00 1.00 H new ATOM 0 HG CYS A 68 70.538 -2.039 3.357 1.00 1.00 H new ATOM 1005 N PRO A 69 70.096 -2.649 7.462 1.00 1.00 N ATOM 1006 CA PRO A 69 70.243 -4.057 7.935 1.00 1.00 C ATOM 1007 C PRO A 69 71.266 -4.840 7.104 1.00 1.00 C ATOM 1008 O PRO A 69 72.047 -5.608 7.627 1.00 1.00 O ATOM 1009 CB PRO A 69 68.835 -4.662 7.782 1.00 1.00 C ATOM 1010 CG PRO A 69 68.044 -3.680 6.979 1.00 1.00 C ATOM 1011 CD PRO A 69 68.693 -2.312 7.190 1.00 1.00 C ATOM 0 HA PRO A 69 70.612 -4.099 8.960 1.00 1.00 H new ATOM 0 HB2 PRO A 69 68.879 -5.629 7.281 1.00 1.00 H new ATOM 0 HB3 PRO A 69 68.375 -4.829 8.756 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.048 -3.951 5.923 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.003 -3.668 7.301 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.594 -1.678 6.309 1.00 1.00 H new ATOM 0 HD3 PRO A 69 68.239 -1.774 8.022 1.00 1.00 H new ATOM 1019 N TRP A 70 71.264 -4.651 5.813 1.00 1.00 N ATOM 1020 CA TRP A 70 72.234 -5.384 4.952 1.00 1.00 C ATOM 1021 C TRP A 70 73.623 -4.751 5.081 1.00 1.00 C ATOM 1022 O TRP A 70 74.533 -5.081 4.348 1.00 1.00 O ATOM 1023 CB TRP A 70 71.777 -5.314 3.493 1.00 1.00 C ATOM 1024 CG TRP A 70 70.302 -5.547 3.420 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.575 -6.218 4.343 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.363 -5.125 2.388 1.00 1.00 C ATOM 1027 NE1 TRP A 70 68.252 -6.235 3.945 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.069 -5.574 2.747 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.506 -4.404 1.190 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.956 -5.315 1.942 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.392 -4.142 0.380 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.120 -4.596 0.753 1.00 1.00 C ATOM 0 H TRP A 70 70.633 -4.021 5.318 1.00 1.00 H new ATOM 0 HA TRP A 70 72.281 -6.425 5.271 1.00 1.00 H new ATOM 0 HB2 TRP A 70 72.023 -4.340 3.070 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.304 -6.061 2.900 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.965 -6.667 5.244 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.502 -6.682 4.472 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.481 -4.049 0.891 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.978 -5.667 2.235 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 68.515 -3.586 -0.538 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.267 -4.391 0.123 1.00 1.00 H new ATOM 1043 N GLU A 71 73.796 -3.845 6.007 1.00 1.00 N ATOM 1044 CA GLU A 71 75.130 -3.199 6.172 1.00 1.00 C ATOM 1045 C GLU A 71 75.253 -2.616 7.582 1.00 1.00 C ATOM 1046 O GLU A 71 75.332 -1.417 7.762 1.00 1.00 O ATOM 1047 CB GLU A 71 75.288 -2.076 5.144 1.00 1.00 C ATOM 1048 CG GLU A 71 74.021 -1.218 5.125 1.00 1.00 C ATOM 1049 CD GLU A 71 74.321 0.120 4.448 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.767 0.101 3.313 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.099 1.142 5.076 1.00 1.00 O ATOM 0 H GLU A 71 73.074 -3.526 6.653 1.00 1.00 H new ATOM 0 HA GLU A 71 75.909 -3.946 6.020 1.00 1.00 H new ATOM 0 HB2 GLU A 71 76.153 -1.461 5.392 1.00 1.00 H new ATOM 0 HB3 GLU A 71 75.470 -2.497 4.155 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.225 -1.737 4.591 1.00 1.00 H new ATOM 0 HG3 GLU A 71 73.666 -1.052 6.142 1.00 1.00 H new ATOM 1058 N ALA A 72 75.276 -3.452 8.584 1.00 1.00 N ATOM 1059 CA ALA A 72 75.400 -2.935 9.977 1.00 1.00 C ATOM 1060 C ALA A 72 76.843 -2.486 10.222 1.00 1.00 C ATOM 1061 O ALA A 72 77.777 -3.046 9.684 1.00 1.00 O ATOM 1062 CB ALA A 72 75.028 -4.041 10.969 1.00 1.00 C ATOM 0 H ALA A 72 75.215 -4.467 8.499 1.00 1.00 H new ATOM 0 HA ALA A 72 74.727 -2.089 10.115 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.119 -3.662 11.987 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.001 -4.359 10.791 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.699 -4.890 10.836 1.00 1.00 H new ATOM 1068 N CYS A 73 77.032 -1.477 11.027 1.00 1.00 N ATOM 1069 CA CYS A 73 78.413 -0.990 11.302 1.00 1.00 C ATOM 1070 C CYS A 73 79.076 -1.888 12.351 1.00 1.00 C ATOM 1071 O CYS A 73 79.589 -1.419 13.346 1.00 1.00 O ATOM 1072 CB CYS A 73 78.348 0.449 11.824 1.00 1.00 C ATOM 1073 SG CYS A 73 79.835 1.345 11.311 1.00 1.00 S ATOM 0 H CYS A 73 76.289 -0.968 11.507 1.00 1.00 H new ATOM 0 HA CYS A 73 78.999 -1.019 10.383 1.00 1.00 H new ATOM 0 HB2 CYS A 73 77.459 0.947 11.438 1.00 1.00 H new ATOM 0 HB3 CYS A 73 78.267 0.450 12.911 1.00 1.00 H new ATOM 0 HG CYS A 73 79.779 2.567 11.752 1.00 1.00 H new ATOM 1078 N ASN A 74 79.071 -3.178 12.141 1.00 1.00 N ATOM 1079 CA ASN A 74 79.704 -4.089 13.139 1.00 1.00 C ATOM 1080 C ASN A 74 80.011 -5.447 12.499 1.00 1.00 C ATOM 1081 O ASN A 74 80.017 -6.463 13.165 1.00 1.00 O ATOM 1082 CB ASN A 74 78.749 -4.293 14.318 1.00 1.00 C ATOM 1083 CG ASN A 74 78.737 -3.035 15.189 1.00 1.00 C ATOM 1084 OD1 ASN A 74 77.697 -2.449 15.415 1.00 1.00 O ATOM 1085 ND2 ASN A 74 79.857 -2.593 15.691 1.00 1.00 N ATOM 0 H ASN A 74 78.660 -3.637 11.328 1.00 1.00 H new ATOM 0 HA ASN A 74 80.635 -3.640 13.486 1.00 1.00 H new ATOM 0 HB2 ASN A 74 77.744 -4.505 13.953 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.062 -5.154 14.909 1.00 1.00 H new ATOM 0 HD21 ASN A 74 79.860 -1.755 16.273 1.00 1.00 H new ATOM 0 HD22 ASN A 74 80.730 -3.085 15.501 1.00 1.00 H new ATOM 1092 N HIS A 75 80.272 -5.480 11.221 1.00 1.00 N ATOM 1093 CA HIS A 75 80.582 -6.785 10.567 1.00 1.00 C ATOM 1094 C HIS A 75 81.080 -6.549 9.140 1.00 1.00 C ATOM 1095 O HIS A 75 81.694 -7.409 8.539 1.00 1.00 O ATOM 1096 CB HIS A 75 79.324 -7.655 10.532 1.00 1.00 C ATOM 1097 CG HIS A 75 78.276 -6.988 9.684 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.535 -6.559 8.391 1.00 1.00 N ATOM 1099 CD2 HIS A 75 76.962 -6.669 9.930 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.404 -6.011 7.910 1.00 1.00 C ATOM 1101 NE2 HIS A 75 76.418 -6.053 8.808 1.00 1.00 N ATOM 0 H HIS A 75 80.284 -4.667 10.605 1.00 1.00 H new ATOM 0 HA HIS A 75 81.359 -7.293 11.138 1.00 1.00 H new ATOM 0 HB2 HIS A 75 79.561 -8.639 10.129 1.00 1.00 H new ATOM 0 HB3 HIS A 75 78.946 -7.807 11.543 1.00 1.00 H new ATOM 0 HD1 HIS A 75 79.422 -6.644 7.895 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.434 -6.866 10.851 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.307 -5.590 6.920 1.00 1.00 H new ATOM 1110 N CYS A 76 80.821 -5.395 8.587 1.00 1.00 N ATOM 1111 CA CYS A 76 81.282 -5.117 7.197 1.00 1.00 C ATOM 1112 C CYS A 76 82.676 -4.487 7.238 1.00 1.00 C ATOM 1113 O CYS A 76 83.490 -4.699 6.362 1.00 1.00 O ATOM 1114 CB CYS A 76 80.298 -4.162 6.515 1.00 1.00 C ATOM 1115 SG CYS A 76 80.621 -2.466 7.058 1.00 1.00 S ATOM 0 H CYS A 76 80.311 -4.634 9.037 1.00 1.00 H new ATOM 0 HA CYS A 76 81.327 -6.049 6.633 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.398 -4.233 5.432 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.274 -4.444 6.759 1.00 1.00 H new ATOM 0 HG CYS A 76 79.786 -1.657 6.476 1.00 1.00 H new ATOM 1120 N GLU A 77 82.960 -3.717 8.254 1.00 1.00 N ATOM 1121 CA GLU A 77 84.304 -3.080 8.353 1.00 1.00 C ATOM 1122 C GLU A 77 85.344 -4.144 8.710 1.00 1.00 C ATOM 1123 O GLU A 77 86.484 -3.839 9.002 1.00 1.00 O ATOM 1124 CB GLU A 77 84.280 -2.004 9.441 1.00 1.00 C ATOM 1125 CG GLU A 77 83.916 -2.641 10.783 1.00 1.00 C ATOM 1126 CD GLU A 77 83.557 -1.546 11.789 1.00 1.00 C ATOM 1127 OE1 GLU A 77 84.468 -0.995 12.385 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.377 -1.276 11.945 1.00 1.00 O ATOM 0 H GLU A 77 82.320 -3.502 9.019 1.00 1.00 H new ATOM 0 HA GLU A 77 84.563 -2.623 7.398 1.00 1.00 H new ATOM 0 HB2 GLU A 77 85.254 -1.519 9.509 1.00 1.00 H new ATOM 0 HB3 GLU A 77 83.556 -1.230 9.186 1.00 1.00 H new ATOM 0 HG2 GLU A 77 83.075 -3.323 10.657 1.00 1.00 H new ATOM 0 HG3 GLU A 77 84.753 -3.232 11.156 1.00 1.00 H new ATOM 1135 N LEU A 78 84.960 -5.393 8.688 1.00 1.00 N ATOM 1136 CA LEU A 78 85.924 -6.481 9.026 1.00 1.00 C ATOM 1137 C LEU A 78 85.627 -7.703 8.148 1.00 1.00 C ATOM 1138 O LEU A 78 84.802 -8.531 8.477 1.00 1.00 O ATOM 1139 CB LEU A 78 85.768 -6.851 10.513 1.00 1.00 C ATOM 1140 CG LEU A 78 87.142 -7.128 11.125 1.00 1.00 C ATOM 1141 CD1 LEU A 78 87.960 -8.001 10.171 1.00 1.00 C ATOM 1142 CD2 LEU A 78 87.873 -5.803 11.354 1.00 1.00 C ATOM 0 H LEU A 78 84.019 -5.707 8.450 1.00 1.00 H new ATOM 0 HA LEU A 78 86.946 -6.147 8.845 1.00 1.00 H new ATOM 0 HB2 LEU A 78 85.278 -6.039 11.050 1.00 1.00 H new ATOM 0 HB3 LEU A 78 85.131 -7.730 10.614 1.00 1.00 H new ATOM 0 HG LEU A 78 87.018 -7.646 12.076 1.00 1.00 H new ATOM 0 HD11 LEU A 78 88.939 -8.198 10.607 1.00 1.00 H new ATOM 0 HD12 LEU A 78 87.440 -8.944 10.005 1.00 1.00 H new ATOM 0 HD13 LEU A 78 88.084 -7.483 9.220 1.00 1.00 H new ATOM 0 HD21 LEU A 78 88.853 -5.999 11.790 1.00 1.00 H new ATOM 0 HD22 LEU A 78 87.996 -5.286 10.402 1.00 1.00 H new ATOM 0 HD23 LEU A 78 87.292 -5.179 12.033 1.00 1.00 H new