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 Set 1.1: A 73 CYS SG : rot 76:sc= 0.982 USER MOD Set 1.2: A 76 CYS SG : rot 96:sc= 0.524 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -97:sc= 0.346 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0.176 USER MOD Single : A 74 ASN : amide:sc= -0.18 K(o=-0.18,f=-2.7!) USER MOD Single : A 75 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.776 14.168 -0.655 1.00 1.00 N ATOM 878 CA GLY A 59 71.282 12.821 -0.253 1.00 1.00 C ATOM 879 C GLY A 59 69.792 12.706 -0.581 1.00 1.00 C ATOM 880 O GLY A 59 69.104 11.833 -0.092 1.00 1.00 O ATOM 0 HA2 GLY A 59 71.841 12.046 -0.776 1.00 1.00 H new ATOM 0 HA3 GLY A 59 71.444 12.666 0.814 1.00 1.00 H new ATOM 884 N CYS A 60 69.290 13.583 -1.406 1.00 1.00 N ATOM 885 CA CYS A 60 67.845 13.527 -1.767 1.00 1.00 C ATOM 886 C CYS A 60 66.998 13.509 -0.493 1.00 1.00 C ATOM 887 O CYS A 60 66.046 12.763 -0.379 1.00 1.00 O ATOM 888 CB CYS A 60 67.571 12.260 -2.580 1.00 1.00 C ATOM 889 SG CYS A 60 68.610 12.258 -4.062 1.00 1.00 S ATOM 0 H CYS A 60 69.818 14.337 -1.846 1.00 1.00 H new ATOM 0 HA CYS A 60 67.586 14.404 -2.361 1.00 1.00 H new ATOM 0 HB2 CYS A 60 67.778 11.376 -1.977 1.00 1.00 H new ATOM 0 HB3 CYS A 60 66.519 12.215 -2.861 1.00 1.00 H new ATOM 0 HG CYS A 60 68.379 11.181 -4.752 1.00 1.00 H new ATOM 894 N GLY A 61 67.333 14.330 0.466 1.00 1.00 N ATOM 895 CA GLY A 61 66.542 14.367 1.731 1.00 1.00 C ATOM 896 C GLY A 61 67.105 13.356 2.733 1.00 1.00 C ATOM 897 O GLY A 61 66.373 12.597 3.336 1.00 1.00 O ATOM 0 H GLY A 61 68.121 14.977 0.428 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.572 15.369 2.158 1.00 1.00 H new ATOM 0 HA3 GLY A 61 65.497 14.140 1.522 1.00 1.00 H new ATOM 901 N THR A 62 68.397 13.339 2.923 1.00 1.00 N ATOM 902 CA THR A 62 68.995 12.375 3.894 1.00 1.00 C ATOM 903 C THR A 62 70.326 12.925 4.413 1.00 1.00 C ATOM 904 O THR A 62 71.386 12.491 4.008 1.00 1.00 O ATOM 905 CB THR A 62 69.239 11.031 3.203 1.00 1.00 C ATOM 906 OG1 THR A 62 69.960 11.245 1.998 1.00 1.00 O ATOM 907 CG2 THR A 62 67.898 10.366 2.887 1.00 1.00 C ATOM 0 H THR A 62 69.064 13.949 2.450 1.00 1.00 H new ATOM 0 HA THR A 62 68.308 12.236 4.728 1.00 1.00 H new ATOM 0 HB THR A 62 69.816 10.382 3.862 1.00 1.00 H new ATOM 0 HG1 THR A 62 69.335 11.274 1.244 1.00 1.00 H new ATOM 0 HG21 THR A 62 68.073 9.409 2.395 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.346 10.202 3.813 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.318 11.012 2.228 1.00 1.00 H new ATOM 915 N ASP A 63 70.281 13.874 5.308 1.00 1.00 N ATOM 916 CA ASP A 63 71.546 14.446 5.852 1.00 1.00 C ATOM 917 C ASP A 63 72.263 13.389 6.696 1.00 1.00 C ATOM 918 O ASP A 63 73.415 13.539 7.050 1.00 1.00 O ATOM 919 CB ASP A 63 71.222 15.661 6.726 1.00 1.00 C ATOM 920 CG ASP A 63 72.518 16.241 7.297 1.00 1.00 C ATOM 921 OD1 ASP A 63 73.422 16.497 6.519 1.00 1.00 O ATOM 922 OD2 ASP A 63 72.583 16.419 8.502 1.00 1.00 O ATOM 0 H ASP A 63 69.424 14.278 5.686 1.00 1.00 H new ATOM 0 HA ASP A 63 72.190 14.752 5.028 1.00 1.00 H new ATOM 0 HB2 ASP A 63 70.701 16.417 6.138 1.00 1.00 H new ATOM 0 HB3 ASP A 63 70.553 15.371 7.536 1.00 1.00 H new ATOM 927 N ILE A 64 71.587 12.321 7.023 1.00 1.00 N ATOM 928 CA ILE A 64 72.224 11.254 7.846 1.00 1.00 C ATOM 929 C ILE A 64 73.216 10.463 6.997 1.00 1.00 C ATOM 930 O ILE A 64 73.911 9.603 7.495 1.00 1.00 O ATOM 931 CB ILE A 64 71.150 10.311 8.382 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.248 11.069 9.358 1.00 1.00 C ATOM 933 CG2 ILE A 64 71.814 9.140 9.108 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.864 11.030 10.758 1.00 1.00 C ATOM 0 H ILE A 64 70.619 12.141 6.755 1.00 1.00 H new ATOM 0 HA ILE A 64 72.753 11.716 8.679 1.00 1.00 H new ATOM 0 HB ILE A 64 70.553 9.932 7.552 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.127 12.102 9.031 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.254 10.621 9.374 1.00 1.00 H new ATOM 0 HG21 ILE A 64 71.047 8.467 9.491 1.00 1.00 H new ATOM 0 HG22 ILE A 64 72.458 8.599 8.414 1.00 1.00 H new ATOM 0 HG23 ILE A 64 72.412 9.518 9.938 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.221 11.570 11.453 1.00 1.00 H new ATOM 0 HD12 ILE A 64 70.962 9.994 11.084 1.00 1.00 H new ATOM 0 HD13 ILE A 64 71.848 11.498 10.736 1.00 1.00 H new ATOM 946 N THR A 65 73.284 10.755 5.726 1.00 1.00 N ATOM 947 CA THR A 65 74.229 10.037 4.813 1.00 1.00 C ATOM 948 C THR A 65 75.066 9.006 5.575 1.00 1.00 C ATOM 949 O THR A 65 74.928 7.816 5.375 1.00 1.00 O ATOM 950 CB THR A 65 75.172 11.052 4.173 1.00 1.00 C ATOM 951 OG1 THR A 65 74.428 12.186 3.752 1.00 1.00 O ATOM 952 CG2 THR A 65 75.866 10.417 2.967 1.00 1.00 C ATOM 0 H THR A 65 72.717 11.471 5.272 1.00 1.00 H new ATOM 0 HA THR A 65 73.642 9.518 4.055 1.00 1.00 H new ATOM 0 HB THR A 65 75.924 11.360 4.900 1.00 1.00 H new ATOM 0 HG1 THR A 65 75.032 12.840 3.342 1.00 1.00 H new ATOM 0 HG21 THR A 65 76.539 11.143 2.511 1.00 1.00 H new ATOM 0 HG22 THR A 65 76.437 9.547 3.292 1.00 1.00 H new ATOM 0 HG23 THR A 65 75.117 10.108 2.238 1.00 1.00 H new ATOM 960 N VAL A 66 75.939 9.461 6.442 1.00 1.00 N ATOM 961 CA VAL A 66 76.799 8.521 7.221 1.00 1.00 C ATOM 962 C VAL A 66 76.058 7.197 7.431 1.00 1.00 C ATOM 963 O VAL A 66 76.352 6.208 6.789 1.00 1.00 O ATOM 964 CB VAL A 66 77.139 9.147 8.579 1.00 1.00 C ATOM 965 CG1 VAL A 66 78.424 8.521 9.123 1.00 1.00 C ATOM 966 CG2 VAL A 66 77.341 10.654 8.408 1.00 1.00 C ATOM 0 H VAL A 66 76.092 10.449 6.643 1.00 1.00 H new ATOM 0 HA VAL A 66 77.720 8.331 6.670 1.00 1.00 H new ATOM 0 HB VAL A 66 76.322 8.965 9.277 1.00 1.00 H new ATOM 0 HG11 VAL A 66 78.665 8.966 10.088 1.00 1.00 H new ATOM 0 HG12 VAL A 66 78.283 7.447 9.244 1.00 1.00 H new ATOM 0 HG13 VAL A 66 79.241 8.703 8.425 1.00 1.00 H new ATOM 0 HG21 VAL A 66 77.583 11.100 9.373 1.00 1.00 H new ATOM 0 HG22 VAL A 66 78.158 10.835 7.710 1.00 1.00 H new ATOM 0 HG23 VAL A 66 76.426 11.102 8.020 1.00 1.00 H new ATOM 976 N ILE A 67 75.088 7.170 8.308 1.00 1.00 N ATOM 977 CA ILE A 67 74.325 5.902 8.527 1.00 1.00 C ATOM 978 C ILE A 67 72.823 6.191 8.605 1.00 1.00 C ATOM 979 O ILE A 67 72.271 6.382 9.671 1.00 1.00 O ATOM 980 CB ILE A 67 74.776 5.244 9.833 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.281 4.973 9.773 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.029 3.923 10.024 1.00 1.00 C ATOM 983 CD1 ILE A 67 76.761 4.451 11.129 1.00 1.00 C ATOM 0 H ILE A 67 74.792 7.962 8.878 1.00 1.00 H new ATOM 0 HA ILE A 67 74.519 5.232 7.690 1.00 1.00 H new ATOM 0 HB ILE A 67 74.558 5.909 10.669 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.499 4.244 8.993 1.00 1.00 H new ATOM 0 HG13 ILE A 67 76.816 5.887 9.513 1.00 1.00 H new ATOM 0 HG21 ILE A 67 74.350 3.454 10.954 1.00 1.00 H new ATOM 0 HG22 ILE A 67 72.957 4.114 10.065 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.247 3.258 9.189 1.00 1.00 H new ATOM 0 HD11 ILE A 67 77.833 4.258 11.086 1.00 1.00 H new ATOM 0 HD12 ILE A 67 76.557 5.196 11.898 1.00 1.00 H new ATOM 0 HD13 ILE A 67 76.235 3.527 11.370 1.00 1.00 H new ATOM 995 N CYS A 68 72.156 6.203 7.483 1.00 1.00 N ATOM 996 CA CYS A 68 70.685 6.452 7.477 1.00 1.00 C ATOM 997 C CYS A 68 69.950 5.117 7.629 1.00 1.00 C ATOM 998 O CYS A 68 70.509 4.065 7.392 1.00 1.00 O ATOM 999 CB CYS A 68 70.286 7.117 6.151 1.00 1.00 C ATOM 1000 SG CYS A 68 71.770 7.425 5.161 1.00 1.00 S ATOM 0 H CYS A 68 72.570 6.050 6.563 1.00 1.00 H new ATOM 0 HA CYS A 68 70.417 7.111 8.303 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.597 6.475 5.603 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.764 8.054 6.344 1.00 1.00 H new ATOM 0 HG CYS A 68 71.433 7.986 4.038 1.00 1.00 H new ATOM 1005 N PRO A 69 68.704 5.154 8.028 1.00 1.00 N ATOM 1006 CA PRO A 69 67.886 3.924 8.218 1.00 1.00 C ATOM 1007 C PRO A 69 68.041 2.947 7.047 1.00 1.00 C ATOM 1008 O PRO A 69 67.935 1.748 7.209 1.00 1.00 O ATOM 1009 CB PRO A 69 66.436 4.436 8.318 1.00 1.00 C ATOM 1010 CG PRO A 69 66.487 5.918 8.107 1.00 1.00 C ATOM 1011 CD PRO A 69 67.932 6.362 8.336 1.00 1.00 C ATOM 0 HA PRO A 69 68.197 3.367 9.102 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.805 3.960 7.568 1.00 1.00 H new ATOM 0 HB3 PRO A 69 66.008 4.198 9.292 1.00 1.00 H new ATOM 0 HG2 PRO A 69 66.162 6.174 7.098 1.00 1.00 H new ATOM 0 HG3 PRO A 69 65.815 6.428 8.797 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.206 7.192 7.686 1.00 1.00 H new ATOM 0 HD3 PRO A 69 68.094 6.693 9.362 1.00 1.00 H new ATOM 1019 N TRP A 70 68.297 3.450 5.870 1.00 1.00 N ATOM 1020 CA TRP A 70 68.465 2.548 4.697 1.00 1.00 C ATOM 1021 C TRP A 70 69.679 1.646 4.929 1.00 1.00 C ATOM 1022 O TRP A 70 69.768 0.558 4.397 1.00 1.00 O ATOM 1023 CB TRP A 70 68.687 3.388 3.433 1.00 1.00 C ATOM 1024 CG TRP A 70 67.366 3.723 2.819 1.00 1.00 C ATOM 1025 CD1 TRP A 70 66.599 2.864 2.110 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.644 4.989 2.847 1.00 1.00 C ATOM 1027 NE1 TRP A 70 65.453 3.520 1.700 1.00 1.00 N ATOM 1028 CE2 TRP A 70 65.433 4.832 2.129 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.917 6.244 3.418 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 64.527 5.886 1.985 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.010 7.304 3.275 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.818 7.127 2.561 1.00 1.00 C ATOM 0 H TRP A 70 68.397 4.445 5.671 1.00 1.00 H new ATOM 0 HA TRP A 70 67.571 1.937 4.572 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.227 4.302 3.681 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.302 2.838 2.721 1.00 1.00 H new ATOM 0 HD1 TRP A 70 66.842 1.833 1.898 1.00 1.00 H new ATOM 0 HE1 TRP A 70 64.713 3.087 1.148 1.00 1.00 H new ATOM 0 HE3 TRP A 70 67.832 6.393 3.971 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 63.609 5.744 1.433 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.232 8.263 3.718 1.00 1.00 H new ATOM 0 HH2 TRP A 70 64.124 7.948 2.455 1.00 1.00 H new ATOM 1043 N GLU A 71 70.615 2.094 5.721 1.00 1.00 N ATOM 1044 CA GLU A 71 71.824 1.268 5.989 1.00 1.00 C ATOM 1045 C GLU A 71 71.505 0.230 7.066 1.00 1.00 C ATOM 1046 O GLU A 71 72.354 -0.534 7.476 1.00 1.00 O ATOM 1047 CB GLU A 71 72.962 2.170 6.469 1.00 1.00 C ATOM 1048 CG GLU A 71 73.326 3.165 5.366 1.00 1.00 C ATOM 1049 CD GLU A 71 74.721 3.736 5.632 1.00 1.00 C ATOM 1050 OE1 GLU A 71 75.561 2.994 6.115 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.924 4.905 5.350 1.00 1.00 O ATOM 0 H GLU A 71 70.593 2.997 6.194 1.00 1.00 H new ATOM 0 HA GLU A 71 72.126 0.759 5.074 1.00 1.00 H new ATOM 0 HB2 GLU A 71 72.661 2.704 7.370 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.832 1.567 6.731 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.303 2.671 4.394 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.592 3.970 5.332 1.00 1.00 H new ATOM 1058 N ALA A 72 70.287 0.196 7.526 1.00 1.00 N ATOM 1059 CA ALA A 72 69.917 -0.797 8.572 1.00 1.00 C ATOM 1060 C ALA A 72 69.746 -2.173 7.923 1.00 1.00 C ATOM 1061 O ALA A 72 68.914 -2.961 8.325 1.00 1.00 O ATOM 1062 CB ALA A 72 68.603 -0.375 9.233 1.00 1.00 C ATOM 0 H ALA A 72 69.532 0.812 7.224 1.00 1.00 H new ATOM 0 HA ALA A 72 70.702 -0.845 9.327 1.00 1.00 H new ATOM 0 HB1 ALA A 72 68.331 -1.101 9.999 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.725 0.607 9.691 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.816 -0.329 8.481 1.00 1.00 H new ATOM 1068 N CYS A 73 70.528 -2.466 6.918 1.00 1.00 N ATOM 1069 CA CYS A 73 70.409 -3.788 6.241 1.00 1.00 C ATOM 1070 C CYS A 73 71.041 -4.872 7.117 1.00 1.00 C ATOM 1071 O CYS A 73 70.585 -5.998 7.154 1.00 1.00 O ATOM 1072 CB CYS A 73 71.124 -3.735 4.886 1.00 1.00 C ATOM 1073 SG CYS A 73 72.890 -4.056 5.118 1.00 1.00 S ATOM 0 H CYS A 73 71.243 -1.846 6.538 1.00 1.00 H new ATOM 0 HA CYS A 73 69.356 -4.022 6.084 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.696 -4.474 4.208 1.00 1.00 H new ATOM 0 HB3 CYS A 73 70.979 -2.758 4.425 1.00 1.00 H new ATOM 0 HG CYS A 73 73.078 -5.327 5.317 1.00 1.00 H new ATOM 1078 N ASN A 74 72.085 -4.540 7.825 1.00 1.00 N ATOM 1079 CA ASN A 74 72.746 -5.549 8.702 1.00 1.00 C ATOM 1080 C ASN A 74 73.310 -6.684 7.841 1.00 1.00 C ATOM 1081 O ASN A 74 74.506 -6.813 7.674 1.00 1.00 O ATOM 1082 CB ASN A 74 71.720 -6.111 9.694 1.00 1.00 C ATOM 1083 CG ASN A 74 72.445 -6.655 10.926 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.643 -6.499 11.059 1.00 1.00 O ATOM 1085 ND2 ASN A 74 71.765 -7.291 11.841 1.00 1.00 N ATOM 0 H ASN A 74 72.510 -3.613 7.835 1.00 1.00 H new ATOM 0 HA ASN A 74 73.560 -5.078 9.253 1.00 1.00 H new ATOM 0 HB2 ASN A 74 71.017 -5.331 9.987 1.00 1.00 H new ATOM 0 HB3 ASN A 74 71.138 -6.903 9.222 1.00 1.00 H new ATOM 0 HD21 ASN A 74 72.239 -7.657 12.667 1.00 1.00 H new ATOM 0 HD22 ASN A 74 70.760 -7.422 11.730 1.00 1.00 H new ATOM 1092 N HIS A 75 72.458 -7.506 7.291 1.00 1.00 N ATOM 1093 CA HIS A 75 72.948 -8.627 6.440 1.00 1.00 C ATOM 1094 C HIS A 75 73.410 -8.072 5.091 1.00 1.00 C ATOM 1095 O HIS A 75 73.150 -6.934 4.756 1.00 1.00 O ATOM 1096 CB HIS A 75 71.816 -9.636 6.217 1.00 1.00 C ATOM 1097 CG HIS A 75 71.715 -10.548 7.409 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.831 -11.130 7.991 1.00 1.00 N ATOM 1099 CD2 HIS A 75 70.637 -10.988 8.139 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.406 -11.881 9.023 1.00 1.00 C ATOM 1101 NE2 HIS A 75 71.080 -11.828 9.156 1.00 1.00 N ATOM 0 H HIS A 75 71.445 -7.450 7.394 1.00 1.00 H new ATOM 0 HA HIS A 75 73.781 -9.124 6.937 1.00 1.00 H new ATOM 0 HB2 HIS A 75 70.872 -9.112 6.065 1.00 1.00 H new ATOM 0 HB3 HIS A 75 72.006 -10.218 5.315 1.00 1.00 H new ATOM 0 HD2 HIS A 75 69.607 -10.723 7.952 1.00 1.00 H new ATOM 0 HE1 HIS A 75 73.058 -12.456 9.664 1.00 1.00 H new ATOM 0 HE2 HIS A 75 70.510 -12.303 9.856 1.00 1.00 H new ATOM 1110 N CYS A 76 74.091 -8.868 4.315 1.00 1.00 N ATOM 1111 CA CYS A 76 74.568 -8.388 2.987 1.00 1.00 C ATOM 1112 C CYS A 76 75.376 -9.497 2.309 1.00 1.00 C ATOM 1113 O CYS A 76 76.541 -9.691 2.595 1.00 1.00 O ATOM 1114 CB CYS A 76 75.450 -7.148 3.178 1.00 1.00 C ATOM 1115 SG CYS A 76 74.650 -5.715 2.415 1.00 1.00 S ATOM 0 H CYS A 76 74.338 -9.831 4.543 1.00 1.00 H new ATOM 0 HA CYS A 76 73.713 -8.128 2.362 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.613 -6.964 4.240 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.430 -7.313 2.729 1.00 1.00 H new ATOM 0 HG CYS A 76 73.987 -5.056 3.319 1.00 1.00 H new ATOM 1120 N GLU A 77 74.766 -10.225 1.414 1.00 1.00 N ATOM 1121 CA GLU A 77 75.498 -11.320 0.718 1.00 1.00 C ATOM 1122 C GLU A 77 76.780 -10.759 0.097 1.00 1.00 C ATOM 1123 O GLU A 77 76.820 -10.421 -1.069 1.00 1.00 O ATOM 1124 CB GLU A 77 74.611 -11.905 -0.383 1.00 1.00 C ATOM 1125 CG GLU A 77 73.238 -12.252 0.196 1.00 1.00 C ATOM 1126 CD GLU A 77 73.406 -13.234 1.356 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.018 -14.268 1.147 1.00 1.00 O ATOM 1128 OE2 GLU A 77 72.919 -12.936 2.434 1.00 1.00 O ATOM 0 H GLU A 77 73.792 -10.108 1.135 1.00 1.00 H new ATOM 0 HA GLU A 77 75.752 -12.102 1.434 1.00 1.00 H new ATOM 0 HB2 GLU A 77 74.503 -11.188 -1.197 1.00 1.00 H new ATOM 0 HB3 GLU A 77 75.076 -12.797 -0.803 1.00 1.00 H new ATOM 0 HG2 GLU A 77 72.738 -11.347 0.541 1.00 1.00 H new ATOM 0 HG3 GLU A 77 72.606 -12.690 -0.577 1.00 1.00 H new ATOM 1135 N LEU A 78 77.826 -10.657 0.868 1.00 1.00 N ATOM 1136 CA LEU A 78 79.105 -10.117 0.326 1.00 1.00 C ATOM 1137 C LEU A 78 80.199 -10.260 1.388 1.00 1.00 C ATOM 1138 O LEU A 78 80.039 -9.843 2.518 1.00 1.00 O ATOM 1139 CB LEU A 78 78.920 -8.632 -0.038 1.00 1.00 C ATOM 1140 CG LEU A 78 79.139 -8.439 -1.540 1.00 1.00 C ATOM 1141 CD1 LEU A 78 78.590 -7.076 -1.965 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.637 -8.502 -1.847 1.00 1.00 C ATOM 0 H LEU A 78 77.851 -10.925 1.852 1.00 1.00 H new ATOM 0 HA LEU A 78 79.392 -10.671 -0.568 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.919 -8.302 0.239 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.625 -8.019 0.524 1.00 1.00 H new ATOM 0 HG LEU A 78 78.620 -9.226 -2.087 1.00 1.00 H new ATOM 0 HD11 LEU A 78 78.746 -6.938 -3.035 1.00 1.00 H new ATOM 0 HD12 LEU A 78 77.524 -7.029 -1.745 1.00 1.00 H new ATOM 0 HD13 LEU A 78 79.109 -6.288 -1.419 1.00 1.00 H new ATOM 0 HD21 LEU A 78 80.795 -8.365 -2.917 1.00 1.00 H new ATOM 0 HD22 LEU A 78 81.154 -7.714 -1.300 1.00 1.00 H new ATOM 0 HD23 LEU A 78 81.030 -9.472 -1.544 1.00 1.00 H new