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 65 THR OG1 : rot -124:sc= 1.64 USER MOD Set 1.2: A 68 CYS SG : rot 53:sc= -4.43! USER MOD Single : A 60 CYS SG : rot 180:sc= 0.0648 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.00285 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -4.16 K(o=-4.2,f=-12!) USER MOD Single : A 75 HIS : no HD1:sc= -5.24! C(o=-5.2!,f=-7.1!) USER MOD Single : A 76 CYS SG : rot 66:sc= 0.408 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.929 12.044 0.301 1.00 1.00 N ATOM 878 CA GLY A 59 73.657 11.912 1.070 1.00 1.00 C ATOM 879 C GLY A 59 72.950 10.623 0.647 1.00 1.00 C ATOM 880 O GLY A 59 73.528 9.776 -0.006 1.00 1.00 O ATOM 0 HA2 GLY A 59 73.864 11.894 2.140 1.00 1.00 H new ATOM 0 HA3 GLY A 59 73.014 12.772 0.884 1.00 1.00 H new ATOM 884 N CYS A 60 71.704 10.466 1.010 1.00 1.00 N ATOM 885 CA CYS A 60 70.960 9.231 0.626 1.00 1.00 C ATOM 886 C CYS A 60 69.710 9.617 -0.172 1.00 1.00 C ATOM 887 O CYS A 60 69.780 9.884 -1.355 1.00 1.00 O ATOM 888 CB CYS A 60 70.557 8.458 1.891 1.00 1.00 C ATOM 889 SG CYS A 60 70.758 9.524 3.340 1.00 1.00 S ATOM 0 H CYS A 60 71.169 11.141 1.557 1.00 1.00 H new ATOM 0 HA CYS A 60 71.597 8.597 0.010 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.522 8.125 1.812 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.172 7.564 1.996 1.00 1.00 H new ATOM 0 HG CYS A 60 70.415 8.871 4.410 1.00 1.00 H new ATOM 894 N GLY A 61 68.567 9.648 0.459 1.00 1.00 N ATOM 895 CA GLY A 61 67.320 10.011 -0.271 1.00 1.00 C ATOM 896 C GLY A 61 66.992 8.912 -1.281 1.00 1.00 C ATOM 897 O GLY A 61 65.936 8.313 -1.245 1.00 1.00 O ATOM 0 H GLY A 61 68.444 9.437 1.449 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.496 10.134 0.431 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.448 10.965 -0.782 1.00 1.00 H new ATOM 901 N THR A 62 67.897 8.645 -2.182 1.00 1.00 N ATOM 902 CA THR A 62 67.660 7.589 -3.204 1.00 1.00 C ATOM 903 C THR A 62 68.464 6.339 -2.841 1.00 1.00 C ATOM 904 O THR A 62 69.675 6.320 -2.933 1.00 1.00 O ATOM 905 CB THR A 62 68.116 8.108 -4.569 1.00 1.00 C ATOM 906 OG1 THR A 62 68.469 7.009 -5.397 1.00 1.00 O ATOM 907 CG2 THR A 62 69.327 9.025 -4.390 1.00 1.00 C ATOM 0 H THR A 62 68.798 9.118 -2.254 1.00 1.00 H new ATOM 0 HA THR A 62 66.600 7.339 -3.238 1.00 1.00 H new ATOM 0 HB THR A 62 67.305 8.669 -5.035 1.00 1.00 H new ATOM 0 HG1 THR A 62 68.760 7.339 -6.273 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.651 9.394 -5.363 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.055 9.868 -3.755 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.140 8.468 -3.924 1.00 1.00 H new ATOM 915 N ASP A 63 67.798 5.296 -2.428 1.00 1.00 N ATOM 916 CA ASP A 63 68.520 4.043 -2.059 1.00 1.00 C ATOM 917 C ASP A 63 69.117 3.405 -3.319 1.00 1.00 C ATOM 918 O ASP A 63 69.110 2.201 -3.481 1.00 1.00 O ATOM 919 CB ASP A 63 67.540 3.066 -1.404 1.00 1.00 C ATOM 920 CG ASP A 63 66.229 3.053 -2.192 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.571 4.080 -2.228 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.905 2.015 -2.747 1.00 1.00 O ATOM 0 H ASP A 63 66.784 5.256 -2.330 1.00 1.00 H new ATOM 0 HA ASP A 63 69.322 4.277 -1.359 1.00 1.00 H new ATOM 0 HB2 ASP A 63 67.971 2.065 -1.378 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.353 3.360 -0.371 1.00 1.00 H new ATOM 927 N ILE A 64 69.636 4.208 -4.209 1.00 1.00 N ATOM 928 CA ILE A 64 70.241 3.670 -5.463 1.00 1.00 C ATOM 929 C ILE A 64 71.412 4.566 -5.860 1.00 1.00 C ATOM 930 O ILE A 64 72.329 4.153 -6.542 1.00 1.00 O ATOM 931 CB ILE A 64 69.202 3.691 -6.589 1.00 1.00 C ATOM 932 CG1 ILE A 64 68.131 2.633 -6.313 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.887 3.385 -7.922 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.927 3.289 -5.635 1.00 1.00 C ATOM 0 H ILE A 64 69.667 5.224 -4.120 1.00 1.00 H new ATOM 0 HA ILE A 64 70.578 2.647 -5.298 1.00 1.00 H new ATOM 0 HB ILE A 64 68.738 4.676 -6.637 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.823 2.160 -7.246 1.00 1.00 H new ATOM 0 HG13 ILE A 64 68.537 1.847 -5.676 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.148 3.400 -8.723 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.651 4.137 -8.119 1.00 1.00 H new ATOM 0 HG23 ILE A 64 70.351 2.400 -7.875 1.00 1.00 H new ATOM 0 HD11 ILE A 64 66.165 2.535 -5.439 1.00 1.00 H new ATOM 0 HD12 ILE A 64 67.241 3.741 -4.694 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.516 4.059 -6.288 1.00 1.00 H new ATOM 946 N THR A 65 71.375 5.793 -5.429 1.00 1.00 N ATOM 947 CA THR A 65 72.463 6.758 -5.758 1.00 1.00 C ATOM 948 C THR A 65 72.911 6.563 -7.205 1.00 1.00 C ATOM 949 O THR A 65 74.018 6.898 -7.574 1.00 1.00 O ATOM 950 CB THR A 65 73.643 6.533 -4.813 1.00 1.00 C ATOM 951 OG1 THR A 65 74.386 5.403 -5.247 1.00 1.00 O ATOM 952 CG2 THR A 65 73.125 6.292 -3.394 1.00 1.00 C ATOM 0 H THR A 65 70.626 6.176 -4.853 1.00 1.00 H new ATOM 0 HA THR A 65 72.092 7.776 -5.638 1.00 1.00 H new ATOM 0 HB THR A 65 74.285 7.414 -4.817 1.00 1.00 H new ATOM 0 HG1 THR A 65 74.444 4.750 -4.519 1.00 1.00 H new ATOM 0 HG21 THR A 65 73.968 6.132 -2.721 1.00 1.00 H new ATOM 0 HG22 THR A 65 72.556 7.160 -3.062 1.00 1.00 H new ATOM 0 HG23 THR A 65 72.482 5.412 -3.386 1.00 1.00 H new ATOM 960 N VAL A 66 72.054 6.018 -8.020 1.00 1.00 N ATOM 961 CA VAL A 66 72.408 5.780 -9.452 1.00 1.00 C ATOM 962 C VAL A 66 73.518 4.730 -9.526 1.00 1.00 C ATOM 963 O VAL A 66 73.533 3.888 -10.402 1.00 1.00 O ATOM 964 CB VAL A 66 72.889 7.083 -10.107 1.00 1.00 C ATOM 965 CG1 VAL A 66 72.846 6.936 -11.629 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.975 8.234 -9.681 1.00 1.00 C ATOM 0 H VAL A 66 71.114 5.723 -7.756 1.00 1.00 H new ATOM 0 HA VAL A 66 71.525 5.426 -9.984 1.00 1.00 H new ATOM 0 HB VAL A 66 73.911 7.293 -9.791 1.00 1.00 H new ATOM 0 HG11 VAL A 66 73.187 7.861 -12.094 1.00 1.00 H new ATOM 0 HG12 VAL A 66 73.496 6.115 -11.934 1.00 1.00 H new ATOM 0 HG13 VAL A 66 71.824 6.727 -11.946 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.315 9.160 -10.145 1.00 1.00 H new ATOM 0 HG22 VAL A 66 70.953 8.024 -9.997 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.004 8.340 -8.597 1.00 1.00 H new ATOM 976 N ILE A 67 74.442 4.768 -8.604 1.00 1.00 N ATOM 977 CA ILE A 67 75.551 3.772 -8.602 1.00 1.00 C ATOM 978 C ILE A 67 75.751 3.259 -7.176 1.00 1.00 C ATOM 979 O ILE A 67 76.501 3.825 -6.405 1.00 1.00 O ATOM 980 CB ILE A 67 76.842 4.437 -9.085 1.00 1.00 C ATOM 981 CG1 ILE A 67 76.550 5.262 -10.340 1.00 1.00 C ATOM 982 CG2 ILE A 67 77.879 3.361 -9.413 1.00 1.00 C ATOM 983 CD1 ILE A 67 77.854 5.857 -10.875 1.00 1.00 C ATOM 0 H ILE A 67 74.476 5.451 -7.847 1.00 1.00 H new ATOM 0 HA ILE A 67 75.302 2.944 -9.266 1.00 1.00 H new ATOM 0 HB ILE A 67 77.230 5.089 -8.302 1.00 1.00 H new ATOM 0 HG12 ILE A 67 76.085 4.634 -11.101 1.00 1.00 H new ATOM 0 HG13 ILE A 67 75.843 6.058 -10.108 1.00 1.00 H new ATOM 0 HG21 ILE A 67 78.798 3.835 -9.757 1.00 1.00 H new ATOM 0 HG22 ILE A 67 78.087 2.772 -8.520 1.00 1.00 H new ATOM 0 HG23 ILE A 67 77.492 2.709 -10.196 1.00 1.00 H new ATOM 0 HD11 ILE A 67 77.646 6.445 -11.769 1.00 1.00 H new ATOM 0 HD12 ILE A 67 78.300 6.498 -10.115 1.00 1.00 H new ATOM 0 HD13 ILE A 67 78.546 5.052 -11.123 1.00 1.00 H new ATOM 995 N CYS A 68 75.083 2.197 -6.816 1.00 1.00 N ATOM 996 CA CYS A 68 75.228 1.648 -5.437 1.00 1.00 C ATOM 997 C CYS A 68 75.981 0.314 -5.500 1.00 1.00 C ATOM 998 O CYS A 68 76.024 -0.331 -6.528 1.00 1.00 O ATOM 999 CB CYS A 68 73.835 1.443 -4.831 1.00 1.00 C ATOM 1000 SG CYS A 68 73.210 3.026 -4.215 1.00 1.00 S ATOM 0 H CYS A 68 74.441 1.684 -7.420 1.00 1.00 H new ATOM 0 HA CYS A 68 75.791 2.343 -4.814 1.00 1.00 H new ATOM 0 HB2 CYS A 68 73.156 1.038 -5.581 1.00 1.00 H new ATOM 0 HB3 CYS A 68 73.882 0.717 -4.019 1.00 1.00 H new ATOM 0 HG CYS A 68 73.275 3.916 -5.161 1.00 1.00 H new ATOM 1005 N PRO A 69 76.590 -0.087 -4.411 1.00 1.00 N ATOM 1006 CA PRO A 69 77.379 -1.341 -4.318 1.00 1.00 C ATOM 1007 C PRO A 69 76.964 -2.410 -5.339 1.00 1.00 C ATOM 1008 O PRO A 69 77.771 -2.866 -6.126 1.00 1.00 O ATOM 1009 CB PRO A 69 77.095 -1.790 -2.888 1.00 1.00 C ATOM 1010 CG PRO A 69 76.922 -0.519 -2.112 1.00 1.00 C ATOM 1011 CD PRO A 69 76.586 0.599 -3.112 1.00 1.00 C ATOM 0 HA PRO A 69 78.434 -1.185 -4.542 1.00 1.00 H new ATOM 0 HB2 PRO A 69 76.199 -2.408 -2.839 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.916 -2.387 -2.491 1.00 1.00 H new ATOM 0 HG2 PRO A 69 76.125 -0.626 -1.376 1.00 1.00 H new ATOM 0 HG3 PRO A 69 77.833 -0.280 -1.563 1.00 1.00 H new ATOM 0 HD2 PRO A 69 75.616 1.049 -2.899 1.00 1.00 H new ATOM 0 HD3 PRO A 69 77.324 1.401 -3.080 1.00 1.00 H new ATOM 1019 N TRP A 70 75.726 -2.819 -5.340 1.00 1.00 N ATOM 1020 CA TRP A 70 75.297 -3.859 -6.321 1.00 1.00 C ATOM 1021 C TRP A 70 75.382 -3.292 -7.743 1.00 1.00 C ATOM 1022 O TRP A 70 74.818 -3.836 -8.671 1.00 1.00 O ATOM 1023 CB TRP A 70 73.858 -4.295 -6.021 1.00 1.00 C ATOM 1024 CG TRP A 70 73.059 -3.111 -5.580 1.00 1.00 C ATOM 1025 CD1 TRP A 70 73.112 -2.553 -4.349 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.090 -2.332 -6.341 1.00 1.00 C ATOM 1027 NE1 TRP A 70 72.239 -1.482 -4.305 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.586 -1.304 -5.508 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.606 -2.415 -7.658 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.633 -0.391 -5.968 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.650 -1.500 -8.123 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.164 -0.491 -7.282 1.00 1.00 C ATOM 0 H TRP A 70 74.997 -2.483 -4.711 1.00 1.00 H new ATOM 0 HA TRP A 70 75.956 -4.724 -6.239 1.00 1.00 H new ATOM 0 HB2 TRP A 70 73.409 -4.740 -6.909 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.853 -5.060 -5.244 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.735 -2.889 -3.533 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.095 -0.895 -3.484 1.00 1.00 H new ATOM 0 HE3 TRP A 70 71.973 -3.189 -8.316 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.262 0.385 -5.315 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.286 -1.574 -9.137 1.00 1.00 H new ATOM 0 HH2 TRP A 70 69.428 0.209 -7.648 1.00 1.00 H new ATOM 1043 N GLU A 71 76.087 -2.207 -7.918 1.00 1.00 N ATOM 1044 CA GLU A 71 76.217 -1.599 -9.274 1.00 1.00 C ATOM 1045 C GLU A 71 77.579 -0.906 -9.383 1.00 1.00 C ATOM 1046 O GLU A 71 78.167 -0.831 -10.444 1.00 1.00 O ATOM 1047 CB GLU A 71 75.100 -0.564 -9.479 1.00 1.00 C ATOM 1048 CG GLU A 71 73.897 -1.233 -10.147 1.00 1.00 C ATOM 1049 CD GLU A 71 74.243 -1.575 -11.598 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.507 -0.655 -12.355 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.239 -2.750 -11.927 1.00 1.00 O ATOM 0 H GLU A 71 76.582 -1.713 -7.175 1.00 1.00 H new ATOM 0 HA GLU A 71 76.136 -2.375 -10.035 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.806 -0.137 -8.520 1.00 1.00 H new ATOM 0 HB3 GLU A 71 75.461 0.258 -10.097 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.623 -2.138 -9.604 1.00 1.00 H new ATOM 0 HG3 GLU A 71 73.034 -0.568 -10.115 1.00 1.00 H new ATOM 1058 N ALA A 72 78.080 -0.393 -8.292 1.00 1.00 N ATOM 1059 CA ALA A 72 79.398 0.302 -8.326 1.00 1.00 C ATOM 1060 C ALA A 72 80.533 -0.726 -8.377 1.00 1.00 C ATOM 1061 O ALA A 72 80.501 -1.669 -9.143 1.00 1.00 O ATOM 1062 CB ALA A 72 79.549 1.165 -7.069 1.00 1.00 C ATOM 0 H ALA A 72 77.632 -0.426 -7.376 1.00 1.00 H new ATOM 0 HA ALA A 72 79.447 0.932 -9.214 1.00 1.00 H new ATOM 0 HB1 ALA A 72 80.512 1.675 -7.091 1.00 1.00 H new ATOM 0 HB2 ALA A 72 78.748 1.904 -7.037 1.00 1.00 H new ATOM 0 HB3 ALA A 72 79.494 0.531 -6.184 1.00 1.00 H new ATOM 1068 N CYS A 73 81.540 -0.538 -7.567 1.00 1.00 N ATOM 1069 CA CYS A 73 82.693 -1.484 -7.557 1.00 1.00 C ATOM 1070 C CYS A 73 82.185 -2.923 -7.444 1.00 1.00 C ATOM 1071 O CYS A 73 82.858 -3.858 -7.829 1.00 1.00 O ATOM 1072 CB CYS A 73 83.595 -1.169 -6.362 1.00 1.00 C ATOM 1073 SG CYS A 73 84.518 0.354 -6.685 1.00 1.00 S ATOM 0 H CYS A 73 81.614 0.236 -6.907 1.00 1.00 H new ATOM 0 HA CYS A 73 83.256 -1.374 -8.484 1.00 1.00 H new ATOM 0 HB2 CYS A 73 82.994 -1.058 -5.459 1.00 1.00 H new ATOM 0 HB3 CYS A 73 84.285 -1.994 -6.186 1.00 1.00 H new ATOM 0 HG CYS A 73 85.282 0.622 -5.668 1.00 1.00 H new ATOM 1078 N ASN A 74 81.010 -3.115 -6.913 1.00 1.00 N ATOM 1079 CA ASN A 74 80.479 -4.501 -6.774 1.00 1.00 C ATOM 1080 C ASN A 74 81.520 -5.364 -6.055 1.00 1.00 C ATOM 1081 O ASN A 74 81.890 -5.094 -4.930 1.00 1.00 O ATOM 1082 CB ASN A 74 80.198 -5.084 -8.162 1.00 1.00 C ATOM 1083 CG ASN A 74 79.277 -4.139 -8.936 1.00 1.00 C ATOM 1084 OD1 ASN A 74 78.648 -3.275 -8.357 1.00 1.00 O ATOM 1085 ND2 ASN A 74 79.169 -4.267 -10.230 1.00 1.00 N ATOM 0 H ASN A 74 80.396 -2.376 -6.570 1.00 1.00 H new ATOM 0 HA ASN A 74 79.553 -4.485 -6.198 1.00 1.00 H new ATOM 0 HB2 ASN A 74 81.133 -5.224 -8.705 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.734 -6.066 -8.069 1.00 1.00 H new ATOM 0 HD21 ASN A 74 78.557 -3.642 -10.755 1.00 1.00 H new ATOM 0 HD22 ASN A 74 79.697 -4.992 -10.717 1.00 1.00 H new ATOM 1092 N HIS A 75 82.001 -6.394 -6.697 1.00 1.00 N ATOM 1093 CA HIS A 75 83.024 -7.267 -6.052 1.00 1.00 C ATOM 1094 C HIS A 75 82.597 -7.597 -4.618 1.00 1.00 C ATOM 1095 O HIS A 75 81.907 -8.568 -4.375 1.00 1.00 O ATOM 1096 CB HIS A 75 84.370 -6.537 -6.032 1.00 1.00 C ATOM 1097 CG HIS A 75 85.374 -7.354 -5.267 1.00 1.00 C ATOM 1098 ND1 HIS A 75 85.720 -7.063 -3.956 1.00 1.00 N ATOM 1099 CD2 HIS A 75 86.117 -8.457 -5.615 1.00 1.00 C ATOM 1100 CE1 HIS A 75 86.632 -7.970 -3.564 1.00 1.00 C ATOM 1101 NE2 HIS A 75 86.908 -8.841 -4.537 1.00 1.00 N ATOM 0 H HIS A 75 81.730 -6.669 -7.641 1.00 1.00 H new ATOM 0 HA HIS A 75 83.118 -8.194 -6.618 1.00 1.00 H new ATOM 0 HB2 HIS A 75 84.721 -6.371 -7.051 1.00 1.00 H new ATOM 0 HB3 HIS A 75 84.257 -5.556 -5.571 1.00 1.00 H new ATOM 0 HD2 HIS A 75 86.091 -8.949 -6.576 1.00 1.00 H new ATOM 0 HE1 HIS A 75 87.085 -7.991 -2.584 1.00 1.00 H new ATOM 0 HE2 HIS A 75 87.561 -9.623 -4.498 1.00 1.00 H new ATOM 1110 N CYS A 76 83.005 -6.801 -3.666 1.00 1.00 N ATOM 1111 CA CYS A 76 82.626 -7.074 -2.250 1.00 1.00 C ATOM 1112 C CYS A 76 82.866 -8.553 -1.938 1.00 1.00 C ATOM 1113 O CYS A 76 81.982 -9.253 -1.487 1.00 1.00 O ATOM 1114 CB CYS A 76 81.146 -6.743 -2.041 1.00 1.00 C ATOM 1115 SG CYS A 76 80.933 -4.947 -1.960 1.00 1.00 S ATOM 0 H CYS A 76 83.584 -5.974 -3.808 1.00 1.00 H new ATOM 0 HA CYS A 76 83.231 -6.456 -1.586 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.552 -7.154 -2.857 1.00 1.00 H new ATOM 0 HB3 CYS A 76 80.786 -7.204 -1.121 1.00 1.00 H new ATOM 0 HG CYS A 76 81.224 -4.423 -3.114 1.00 1.00 H new ATOM 1120 N GLU A 77 84.054 -9.031 -2.179 1.00 1.00 N ATOM 1121 CA GLU A 77 84.351 -10.463 -1.902 1.00 1.00 C ATOM 1122 C GLU A 77 84.413 -10.690 -0.390 1.00 1.00 C ATOM 1123 O GLU A 77 83.439 -11.069 0.231 1.00 1.00 O ATOM 1124 CB GLU A 77 85.697 -10.830 -2.529 1.00 1.00 C ATOM 1125 CG GLU A 77 86.015 -12.298 -2.236 1.00 1.00 C ATOM 1126 CD GLU A 77 87.240 -12.727 -3.045 1.00 1.00 C ATOM 1127 OE1 GLU A 77 88.279 -12.108 -2.883 1.00 1.00 O ATOM 1128 OE2 GLU A 77 87.119 -13.666 -3.814 1.00 1.00 O ATOM 0 H GLU A 77 84.833 -8.491 -2.556 1.00 1.00 H new ATOM 0 HA GLU A 77 83.566 -11.088 -2.329 1.00 1.00 H new ATOM 0 HB2 GLU A 77 85.666 -10.662 -3.605 1.00 1.00 H new ATOM 0 HB3 GLU A 77 86.483 -10.190 -2.128 1.00 1.00 H new ATOM 0 HG2 GLU A 77 86.203 -12.435 -1.171 1.00 1.00 H new ATOM 0 HG3 GLU A 77 85.160 -12.924 -2.491 1.00 1.00 H new ATOM 1135 N LEU A 78 85.550 -10.465 0.206 1.00 1.00 N ATOM 1136 CA LEU A 78 85.676 -10.670 1.676 1.00 1.00 C ATOM 1137 C LEU A 78 87.005 -10.086 2.156 1.00 1.00 C ATOM 1138 O LEU A 78 87.949 -9.971 1.400 1.00 1.00 O ATOM 1139 CB LEU A 78 85.632 -12.172 1.981 1.00 1.00 C ATOM 1140 CG LEU A 78 85.815 -12.402 3.482 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.860 -13.501 3.952 1.00 1.00 C ATOM 1142 CD2 LEU A 78 87.258 -12.830 3.759 1.00 1.00 C ATOM 0 H LEU A 78 86.399 -10.147 -0.262 1.00 1.00 H new ATOM 0 HA LEU A 78 84.855 -10.171 2.191 1.00 1.00 H new ATOM 0 HB2 LEU A 78 84.681 -12.591 1.653 1.00 1.00 H new ATOM 0 HB3 LEU A 78 86.416 -12.688 1.427 1.00 1.00 H new ATOM 0 HG LEU A 78 85.598 -11.479 4.019 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.991 -13.664 5.022 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.832 -13.198 3.755 1.00 1.00 H new ATOM 0 HD13 LEU A 78 85.076 -14.425 3.415 1.00 1.00 H new ATOM 0 HD21 LEU A 78 87.390 -12.994 4.828 1.00 1.00 H new ATOM 0 HD22 LEU A 78 87.473 -13.753 3.221 1.00 1.00 H new ATOM 0 HD23 LEU A 78 87.940 -12.048 3.425 1.00 1.00 H new