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 Set 1.1: A 73 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 76 CYS SG : rot 50:sc= 0.4! USER MOD Single : A 60 CYS SG : rot 180:sc= -0.0366 USER MOD Single : A 62 THR OG1 : rot 31:sc= 0.726 USER MOD Single : A 65 THR OG1 : rot -60:sc= 1.09 USER MOD Single : A 68 CYS SG : rot 180:sc= -1.74! USER MOD Single : A 74 ASN : amide:sc= -0.0418 X(o=-0.042,f=0) USER MOD Single : A 75 HIS : no HE2:sc= -2.25! C(o=-2.2!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 70.940 9.536 9.950 1.00 1.00 N ATOM 878 CA GLY A 59 71.139 8.215 10.610 1.00 1.00 C ATOM 879 C GLY A 59 71.804 7.245 9.632 1.00 1.00 C ATOM 880 O GLY A 59 71.625 7.335 8.434 1.00 1.00 O ATOM 0 HA2 GLY A 59 71.758 8.332 11.499 1.00 1.00 H new ATOM 0 HA3 GLY A 59 70.180 7.814 10.940 1.00 1.00 H new ATOM 884 N CYS A 60 72.569 6.315 10.136 1.00 1.00 N ATOM 885 CA CYS A 60 73.248 5.334 9.241 1.00 1.00 C ATOM 886 C CYS A 60 72.243 4.798 8.219 1.00 1.00 C ATOM 887 O CYS A 60 72.582 4.528 7.083 1.00 1.00 O ATOM 888 CB CYS A 60 73.800 4.179 10.085 1.00 1.00 C ATOM 889 SG CYS A 60 73.820 2.662 9.098 1.00 1.00 S ATOM 0 H CYS A 60 72.754 6.192 11.132 1.00 1.00 H new ATOM 0 HA CYS A 60 74.069 5.821 8.714 1.00 1.00 H new ATOM 0 HB2 CYS A 60 74.807 4.415 10.428 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.185 4.038 10.974 1.00 1.00 H new ATOM 0 HG CYS A 60 74.290 1.684 9.814 1.00 1.00 H new ATOM 894 N GLY A 61 71.010 4.642 8.610 1.00 1.00 N ATOM 895 CA GLY A 61 69.986 4.125 7.658 1.00 1.00 C ATOM 896 C GLY A 61 70.066 4.908 6.348 1.00 1.00 C ATOM 897 O GLY A 61 69.944 4.351 5.274 1.00 1.00 O ATOM 0 H GLY A 61 70.666 4.850 9.547 1.00 1.00 H new ATOM 0 HA2 GLY A 61 70.151 3.064 7.470 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.990 4.221 8.091 1.00 1.00 H new ATOM 901 N THR A 62 70.273 6.197 6.429 1.00 1.00 N ATOM 902 CA THR A 62 70.364 7.029 5.191 1.00 1.00 C ATOM 903 C THR A 62 69.337 6.547 4.163 1.00 1.00 C ATOM 904 O THR A 62 69.685 5.962 3.158 1.00 1.00 O ATOM 905 CB THR A 62 71.769 6.906 4.596 1.00 1.00 C ATOM 906 OG1 THR A 62 72.052 5.539 4.335 1.00 1.00 O ATOM 907 CG2 THR A 62 72.795 7.463 5.585 1.00 1.00 C ATOM 0 H THR A 62 70.383 6.712 7.303 1.00 1.00 H new ATOM 0 HA THR A 62 70.161 8.069 5.444 1.00 1.00 H new ATOM 0 HB THR A 62 71.821 7.472 3.666 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.222 5.070 4.109 1.00 1.00 H new ATOM 0 HG21 THR A 62 73.795 7.375 5.160 1.00 1.00 H new ATOM 0 HG22 THR A 62 72.576 8.512 5.784 1.00 1.00 H new ATOM 0 HG23 THR A 62 72.746 6.899 6.517 1.00 1.00 H new ATOM 915 N ASP A 63 68.077 6.783 4.406 1.00 1.00 N ATOM 916 CA ASP A 63 67.033 6.331 3.441 1.00 1.00 C ATOM 917 C ASP A 63 67.112 7.166 2.160 1.00 1.00 C ATOM 918 O ASP A 63 66.161 7.247 1.412 1.00 1.00 O ATOM 919 CB ASP A 63 65.650 6.503 4.074 1.00 1.00 C ATOM 920 CG ASP A 63 64.604 5.782 3.222 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.652 4.565 3.165 1.00 1.00 O ATOM 922 OD2 ASP A 63 63.773 6.460 2.640 1.00 1.00 O ATOM 0 H ASP A 63 67.725 7.269 5.231 1.00 1.00 H new ATOM 0 HA ASP A 63 67.199 5.282 3.197 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.650 6.100 5.087 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.403 7.562 4.152 1.00 1.00 H new ATOM 927 N ILE A 64 68.247 7.772 1.904 1.00 1.00 N ATOM 928 CA ILE A 64 68.428 8.605 0.674 1.00 1.00 C ATOM 929 C ILE A 64 69.460 9.695 0.945 1.00 1.00 C ATOM 930 O ILE A 64 69.139 10.864 1.014 1.00 1.00 O ATOM 931 CB ILE A 64 67.108 9.262 0.234 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.402 10.350 -0.801 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.419 9.888 1.448 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.304 10.351 -1.867 1.00 1.00 C ATOM 0 H ILE A 64 69.069 7.723 2.506 1.00 1.00 H new ATOM 0 HA ILE A 64 68.767 7.948 -0.127 1.00 1.00 H new ATOM 0 HB ILE A 64 66.455 8.507 -0.205 1.00 1.00 H new ATOM 0 HG12 ILE A 64 67.453 11.324 -0.315 1.00 1.00 H new ATOM 0 HG13 ILE A 64 68.373 10.173 -1.264 1.00 1.00 H new ATOM 0 HG21 ILE A 64 65.484 10.353 1.136 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.210 9.114 2.187 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.071 10.643 1.887 1.00 1.00 H new ATOM 0 HD11 ILE A 64 66.513 11.126 -2.604 1.00 1.00 H new ATOM 0 HD12 ILE A 64 66.275 9.379 -2.360 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.341 10.548 -1.397 1.00 1.00 H new ATOM 946 N THR A 65 70.705 9.338 1.063 1.00 1.00 N ATOM 947 CA THR A 65 71.734 10.381 1.278 1.00 1.00 C ATOM 948 C THR A 65 71.887 11.117 -0.048 1.00 1.00 C ATOM 949 O THR A 65 72.972 11.480 -0.458 1.00 1.00 O ATOM 950 CB THR A 65 73.063 9.735 1.681 1.00 1.00 C ATOM 951 OG1 THR A 65 74.114 10.676 1.514 1.00 1.00 O ATOM 952 CG2 THR A 65 73.325 8.511 0.802 1.00 1.00 C ATOM 0 H THR A 65 71.050 8.379 1.020 1.00 1.00 H new ATOM 0 HA THR A 65 71.444 11.064 2.076 1.00 1.00 H new ATOM 0 HB THR A 65 73.016 9.425 2.725 1.00 1.00 H new ATOM 0 HG1 THR A 65 74.157 10.956 0.576 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.271 8.052 1.090 1.00 1.00 H new ATOM 0 HG22 THR A 65 72.518 7.790 0.932 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.373 8.817 -0.243 1.00 1.00 H new ATOM 960 N VAL A 66 70.787 11.307 -0.734 1.00 1.00 N ATOM 961 CA VAL A 66 70.816 11.984 -2.056 1.00 1.00 C ATOM 962 C VAL A 66 71.432 11.026 -3.076 1.00 1.00 C ATOM 963 O VAL A 66 71.316 11.215 -4.271 1.00 1.00 O ATOM 964 CB VAL A 66 71.648 13.273 -1.970 1.00 1.00 C ATOM 965 CG1 VAL A 66 71.203 14.243 -3.066 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.439 13.923 -0.600 1.00 1.00 C ATOM 0 H VAL A 66 69.860 11.015 -0.425 1.00 1.00 H new ATOM 0 HA VAL A 66 69.804 12.250 -2.361 1.00 1.00 H new ATOM 0 HB VAL A 66 72.703 13.034 -2.103 1.00 1.00 H new ATOM 0 HG11 VAL A 66 71.793 15.157 -3.005 1.00 1.00 H new ATOM 0 HG12 VAL A 66 71.350 13.781 -4.042 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.148 14.483 -2.933 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.029 14.838 -0.537 1.00 1.00 H new ATOM 0 HG22 VAL A 66 70.384 14.162 -0.468 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.756 13.233 0.182 1.00 1.00 H new ATOM 976 N ILE A 67 72.082 9.990 -2.606 1.00 1.00 N ATOM 977 CA ILE A 67 72.708 9.004 -3.539 1.00 1.00 C ATOM 978 C ILE A 67 72.483 7.572 -3.038 1.00 1.00 C ATOM 979 O ILE A 67 73.188 7.098 -2.169 1.00 1.00 O ATOM 980 CB ILE A 67 74.216 9.266 -3.639 1.00 1.00 C ATOM 981 CG1 ILE A 67 74.453 10.626 -4.299 1.00 1.00 C ATOM 982 CG2 ILE A 67 74.870 8.171 -4.483 1.00 1.00 C ATOM 983 CD1 ILE A 67 75.045 11.595 -3.274 1.00 1.00 C ATOM 0 H ILE A 67 72.206 9.785 -1.615 1.00 1.00 H new ATOM 0 HA ILE A 67 72.246 9.118 -4.519 1.00 1.00 H new ATOM 0 HB ILE A 67 74.652 9.264 -2.640 1.00 1.00 H new ATOM 0 HG12 ILE A 67 75.130 10.518 -5.146 1.00 1.00 H new ATOM 0 HG13 ILE A 67 73.515 11.021 -4.689 1.00 1.00 H new ATOM 0 HG21 ILE A 67 75.942 8.357 -4.554 1.00 1.00 H new ATOM 0 HG22 ILE A 67 74.701 7.201 -4.015 1.00 1.00 H new ATOM 0 HG23 ILE A 67 74.435 8.173 -5.482 1.00 1.00 H new ATOM 0 HD11 ILE A 67 75.214 12.564 -3.744 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.352 11.712 -2.441 1.00 1.00 H new ATOM 0 HD13 ILE A 67 75.992 11.201 -2.905 1.00 1.00 H new ATOM 995 N CYS A 68 71.535 6.869 -3.597 1.00 1.00 N ATOM 996 CA CYS A 68 71.299 5.456 -3.176 1.00 1.00 C ATOM 997 C CYS A 68 71.405 4.552 -4.409 1.00 1.00 C ATOM 998 O CYS A 68 71.186 4.987 -5.522 1.00 1.00 O ATOM 999 CB CYS A 68 69.907 5.331 -2.546 1.00 1.00 C ATOM 1000 SG CYS A 68 69.989 5.826 -0.807 1.00 1.00 S ATOM 0 H CYS A 68 70.912 7.212 -4.328 1.00 1.00 H new ATOM 0 HA CYS A 68 72.043 5.156 -2.438 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.195 5.959 -3.081 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.550 4.304 -2.627 1.00 1.00 H new ATOM 0 HG CYS A 68 68.809 5.723 -0.270 1.00 1.00 H new ATOM 1005 N PRO A 69 71.767 3.308 -4.221 1.00 1.00 N ATOM 1006 CA PRO A 69 71.942 2.332 -5.327 1.00 1.00 C ATOM 1007 C PRO A 69 71.048 2.612 -6.539 1.00 1.00 C ATOM 1008 O PRO A 69 71.448 2.415 -7.668 1.00 1.00 O ATOM 1009 CB PRO A 69 71.570 1.011 -4.663 1.00 1.00 C ATOM 1010 CG PRO A 69 71.990 1.166 -3.234 1.00 1.00 C ATOM 1011 CD PRO A 69 72.041 2.670 -2.925 1.00 1.00 C ATOM 0 HA PRO A 69 72.950 2.360 -5.742 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.500 0.817 -4.741 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.082 0.173 -5.136 1.00 1.00 H new ATOM 0 HG2 PRO A 69 71.286 0.663 -2.571 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.965 0.708 -3.070 1.00 1.00 H new ATOM 0 HD2 PRO A 69 71.299 2.949 -2.177 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.015 2.964 -2.533 1.00 1.00 H new ATOM 1019 N TRP A 70 69.848 3.073 -6.330 1.00 1.00 N ATOM 1020 CA TRP A 70 68.969 3.356 -7.499 1.00 1.00 C ATOM 1021 C TRP A 70 69.355 4.713 -8.096 1.00 1.00 C ATOM 1022 O TRP A 70 68.533 5.422 -8.643 1.00 1.00 O ATOM 1023 CB TRP A 70 67.489 3.355 -7.075 1.00 1.00 C ATOM 1024 CG TRP A 70 67.388 3.598 -5.603 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.890 2.785 -4.646 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.756 4.711 -4.906 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.608 3.326 -3.405 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.910 4.513 -3.512 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.072 5.859 -5.340 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.402 5.425 -2.583 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 65.560 6.777 -4.411 1.00 1.00 C ATOM 1032 CH2 TRP A 70 65.724 6.562 -3.036 1.00 1.00 C ATOM 0 H TRP A 70 69.441 3.264 -5.415 1.00 1.00 H new ATOM 0 HA TRP A 70 69.103 2.577 -8.250 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.944 4.126 -7.619 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.028 2.400 -7.328 1.00 1.00 H new ATOM 0 HD1 TRP A 70 68.424 1.863 -4.822 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.882 2.901 -2.519 1.00 1.00 H new ATOM 0 HE3 TRP A 70 65.939 6.036 -6.397 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.532 5.254 -1.525 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 65.036 7.655 -4.758 1.00 1.00 H new ATOM 0 HH2 TRP A 70 65.327 7.273 -2.327 1.00 1.00 H new ATOM 1043 N GLU A 71 70.608 5.077 -7.997 1.00 1.00 N ATOM 1044 CA GLU A 71 71.058 6.383 -8.561 1.00 1.00 C ATOM 1045 C GLU A 71 72.464 6.230 -9.150 1.00 1.00 C ATOM 1046 O GLU A 71 72.646 6.208 -10.351 1.00 1.00 O ATOM 1047 CB GLU A 71 71.093 7.439 -7.451 1.00 1.00 C ATOM 1048 CG GLU A 71 69.664 7.815 -7.054 1.00 1.00 C ATOM 1049 CD GLU A 71 68.991 8.557 -8.211 1.00 1.00 C ATOM 1050 OE1 GLU A 71 69.176 9.759 -8.305 1.00 1.00 O ATOM 1051 OE2 GLU A 71 68.302 7.909 -8.983 1.00 1.00 O ATOM 0 H GLU A 71 71.339 4.525 -7.549 1.00 1.00 H new ATOM 0 HA GLU A 71 70.363 6.694 -9.341 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.632 7.054 -6.586 1.00 1.00 H new ATOM 0 HB3 GLU A 71 71.631 8.323 -7.793 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.097 6.918 -6.804 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.676 8.443 -6.163 1.00 1.00 H new ATOM 1058 N ALA A 72 73.460 6.136 -8.311 1.00 1.00 N ATOM 1059 CA ALA A 72 74.858 6.000 -8.815 1.00 1.00 C ATOM 1060 C ALA A 72 75.123 4.567 -9.286 1.00 1.00 C ATOM 1061 O ALA A 72 75.569 4.343 -10.394 1.00 1.00 O ATOM 1062 CB ALA A 72 75.836 6.348 -7.693 1.00 1.00 C ATOM 0 H ALA A 72 73.366 6.148 -7.295 1.00 1.00 H new ATOM 0 HA ALA A 72 74.994 6.679 -9.656 1.00 1.00 H new ATOM 0 HB1 ALA A 72 76.858 6.250 -8.058 1.00 1.00 H new ATOM 0 HB2 ALA A 72 75.665 7.374 -7.366 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.683 5.669 -6.854 1.00 1.00 H new ATOM 1068 N CYS A 73 74.873 3.595 -8.452 1.00 1.00 N ATOM 1069 CA CYS A 73 75.136 2.185 -8.856 1.00 1.00 C ATOM 1070 C CYS A 73 74.510 1.916 -10.226 1.00 1.00 C ATOM 1071 O CYS A 73 73.310 1.779 -10.357 1.00 1.00 O ATOM 1072 CB CYS A 73 74.530 1.232 -7.825 1.00 1.00 C ATOM 1073 SG CYS A 73 74.740 -0.476 -8.386 1.00 1.00 S ATOM 0 H CYS A 73 74.499 3.716 -7.511 1.00 1.00 H new ATOM 0 HA CYS A 73 76.213 2.024 -8.911 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.013 1.370 -6.858 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.472 1.453 -7.687 1.00 1.00 H new ATOM 0 HG CYS A 73 74.227 -1.287 -7.509 1.00 1.00 H new ATOM 1078 N ASN A 74 75.320 1.830 -11.245 1.00 1.00 N ATOM 1079 CA ASN A 74 74.785 1.559 -12.608 1.00 1.00 C ATOM 1080 C ASN A 74 74.760 0.047 -12.844 1.00 1.00 C ATOM 1081 O ASN A 74 73.822 -0.490 -13.397 1.00 1.00 O ATOM 1082 CB ASN A 74 75.689 2.224 -13.649 1.00 1.00 C ATOM 1083 CG ASN A 74 75.247 1.805 -15.052 1.00 1.00 C ATOM 1084 OD1 ASN A 74 74.280 2.321 -15.576 1.00 1.00 O ATOM 1085 ND2 ASN A 74 75.920 0.885 -15.688 1.00 1.00 N ATOM 0 H ASN A 74 76.333 1.936 -11.191 1.00 1.00 H new ATOM 0 HA ASN A 74 73.776 1.961 -12.696 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.639 3.308 -13.549 1.00 1.00 H new ATOM 0 HB3 ASN A 74 76.727 1.936 -13.482 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.634 0.600 -16.625 1.00 1.00 H new ATOM 0 HD22 ASN A 74 76.732 0.452 -15.248 1.00 1.00 H new ATOM 1092 N HIS A 75 75.788 -0.642 -12.426 1.00 1.00 N ATOM 1093 CA HIS A 75 75.832 -2.120 -12.620 1.00 1.00 C ATOM 1094 C HIS A 75 77.224 -2.635 -12.237 1.00 1.00 C ATOM 1095 O HIS A 75 78.205 -2.345 -12.893 1.00 1.00 O ATOM 1096 CB HIS A 75 75.541 -2.457 -14.094 1.00 1.00 C ATOM 1097 CG HIS A 75 74.199 -3.128 -14.200 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.138 -2.794 -13.372 1.00 1.00 N ATOM 1099 CD2 HIS A 75 73.731 -4.116 -15.033 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.093 -3.567 -13.719 1.00 1.00 C ATOM 1101 NE2 HIS A 75 72.401 -4.388 -14.724 1.00 1.00 N ATOM 0 H HIS A 75 76.601 -0.243 -11.957 1.00 1.00 H new ATOM 0 HA HIS A 75 75.080 -2.596 -11.990 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.553 -1.548 -14.695 1.00 1.00 H new ATOM 0 HB3 HIS A 75 76.319 -3.111 -14.489 1.00 1.00 H new ATOM 0 HD1 HIS A 75 73.148 -2.090 -12.634 1.00 1.00 H new ATOM 0 HD2 HIS A 75 74.305 -4.605 -15.806 1.00 1.00 H new ATOM 0 HE1 HIS A 75 71.125 -3.528 -13.243 1.00 1.00 H new ATOM 1110 N CYS A 76 77.318 -3.398 -11.181 1.00 1.00 N ATOM 1111 CA CYS A 76 78.647 -3.928 -10.763 1.00 1.00 C ATOM 1112 C CYS A 76 78.453 -5.121 -9.824 1.00 1.00 C ATOM 1113 O CYS A 76 79.061 -5.204 -8.776 1.00 1.00 O ATOM 1114 CB CYS A 76 79.432 -2.829 -10.041 1.00 1.00 C ATOM 1115 SG CYS A 76 78.740 -2.579 -8.387 1.00 1.00 S ATOM 0 H CYS A 76 76.534 -3.676 -10.591 1.00 1.00 H new ATOM 0 HA CYS A 76 79.201 -4.250 -11.645 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.484 -3.106 -9.969 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.386 -1.901 -10.610 1.00 1.00 H new ATOM 0 HG CYS A 76 78.631 -3.726 -7.784 1.00 1.00 H new ATOM 1120 N GLU A 77 77.614 -6.051 -10.192 1.00 1.00 N ATOM 1121 CA GLU A 77 77.390 -7.238 -9.318 1.00 1.00 C ATOM 1122 C GLU A 77 78.741 -7.865 -8.965 1.00 1.00 C ATOM 1123 O GLU A 77 79.244 -7.700 -7.871 1.00 1.00 O ATOM 1124 CB GLU A 77 76.528 -8.264 -10.058 1.00 1.00 C ATOM 1125 CG GLU A 77 75.062 -7.828 -10.012 1.00 1.00 C ATOM 1126 CD GLU A 77 74.214 -8.797 -10.838 1.00 1.00 C ATOM 1127 OE1 GLU A 77 74.329 -8.766 -12.052 1.00 1.00 O ATOM 1128 OE2 GLU A 77 73.465 -9.553 -10.242 1.00 1.00 O ATOM 0 H GLU A 77 77.075 -6.040 -11.058 1.00 1.00 H new ATOM 0 HA GLU A 77 76.879 -6.929 -8.406 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.859 -8.354 -11.093 1.00 1.00 H new ATOM 0 HB3 GLU A 77 76.641 -9.247 -9.600 1.00 1.00 H new ATOM 0 HG2 GLU A 77 74.710 -7.808 -8.981 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.960 -6.816 -10.403 1.00 1.00 H new ATOM 1135 N LEU A 78 79.331 -8.579 -9.885 1.00 1.00 N ATOM 1136 CA LEU A 78 80.652 -9.217 -9.612 1.00 1.00 C ATOM 1137 C LEU A 78 80.553 -10.109 -8.371 1.00 1.00 C ATOM 1138 O LEU A 78 79.669 -9.956 -7.551 1.00 1.00 O ATOM 1139 CB LEU A 78 81.708 -8.128 -9.381 1.00 1.00 C ATOM 1140 CG LEU A 78 83.074 -8.775 -9.146 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.149 -7.987 -9.897 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.390 -8.767 -7.649 1.00 1.00 C ATOM 0 H LEU A 78 78.954 -8.749 -10.817 1.00 1.00 H new ATOM 0 HA LEU A 78 80.940 -9.827 -10.468 1.00 1.00 H new ATOM 0 HB2 LEU A 78 81.753 -7.463 -10.244 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.432 -7.517 -8.522 1.00 1.00 H new ATOM 0 HG LEU A 78 83.056 -9.802 -9.510 1.00 1.00 H new ATOM 0 HD11 LEU A 78 85.122 -8.448 -9.729 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.925 -7.991 -10.964 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.167 -6.959 -9.534 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.363 -9.228 -7.480 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.407 -7.739 -7.286 1.00 1.00 H new ATOM 0 HD23 LEU A 78 82.625 -9.328 -7.113 1.00 1.00 H new