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 73:sc= 0.275 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -11:sc= 0.958 USER MOD Single : A 68 CYS SG : rot 160:sc= -0.0921 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -2.28! C(o=-2.3!,f=-2.6!) USER MOD Single : A 75 HIS : no HD1:sc= -4.34! C(o=-4.3!,f=-9.1!) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.229 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.674 5.788 -11.948 1.00 1.00 N ATOM 878 CA GLY A 59 68.322 5.163 -11.929 1.00 1.00 C ATOM 879 C GLY A 59 68.426 3.770 -11.311 1.00 1.00 C ATOM 880 O GLY A 59 68.761 2.811 -11.975 1.00 1.00 O ATOM 0 HA2 GLY A 59 67.631 5.779 -11.354 1.00 1.00 H new ATOM 0 HA3 GLY A 59 67.924 5.097 -12.941 1.00 1.00 H new ATOM 884 N CYS A 60 68.152 3.653 -10.041 1.00 1.00 N ATOM 885 CA CYS A 60 68.246 2.322 -9.378 1.00 1.00 C ATOM 886 C CYS A 60 67.536 1.272 -10.238 1.00 1.00 C ATOM 887 O CYS A 60 66.356 1.028 -10.090 1.00 1.00 O ATOM 888 CB CYS A 60 67.589 2.392 -7.994 1.00 1.00 C ATOM 889 SG CYS A 60 67.623 4.100 -7.396 1.00 1.00 S ATOM 0 H CYS A 60 67.867 4.421 -9.434 1.00 1.00 H new ATOM 0 HA CYS A 60 69.294 2.044 -9.264 1.00 1.00 H new ATOM 0 HB2 CYS A 60 66.561 2.035 -8.049 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.115 1.741 -7.296 1.00 1.00 H new ATOM 0 HG CYS A 60 66.758 4.809 -8.059 1.00 1.00 H new ATOM 894 N GLY A 61 68.248 0.649 -11.141 1.00 1.00 N ATOM 895 CA GLY A 61 67.615 -0.382 -12.010 1.00 1.00 C ATOM 896 C GLY A 61 68.706 -1.306 -12.541 1.00 1.00 C ATOM 897 O GLY A 61 68.448 -2.413 -12.971 1.00 1.00 O ATOM 0 H GLY A 61 69.240 0.811 -11.313 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.878 -0.952 -11.445 1.00 1.00 H new ATOM 0 HA3 GLY A 61 67.086 0.093 -12.836 1.00 1.00 H new ATOM 901 N THR A 62 69.928 -0.851 -12.506 1.00 1.00 N ATOM 902 CA THR A 62 71.062 -1.681 -12.995 1.00 1.00 C ATOM 903 C THR A 62 71.896 -2.133 -11.797 1.00 1.00 C ATOM 904 O THR A 62 72.324 -3.268 -11.716 1.00 1.00 O ATOM 905 CB THR A 62 71.933 -0.838 -13.926 1.00 1.00 C ATOM 906 OG1 THR A 62 71.223 -0.579 -15.129 1.00 1.00 O ATOM 907 CG2 THR A 62 73.224 -1.594 -14.245 1.00 1.00 C ATOM 0 H THR A 62 70.191 0.070 -12.156 1.00 1.00 H new ATOM 0 HA THR A 62 70.684 -2.550 -13.533 1.00 1.00 H new ATOM 0 HB THR A 62 72.180 0.105 -13.439 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.779 -0.037 -15.727 1.00 1.00 H new ATOM 0 HG21 THR A 62 73.844 -0.991 -14.909 1.00 1.00 H new ATOM 0 HG22 THR A 62 73.768 -1.792 -13.321 1.00 1.00 H new ATOM 0 HG23 THR A 62 72.982 -2.538 -14.733 1.00 1.00 H new ATOM 915 N ASP A 63 72.130 -1.250 -10.863 1.00 1.00 N ATOM 916 CA ASP A 63 72.935 -1.626 -9.669 1.00 1.00 C ATOM 917 C ASP A 63 72.380 -2.923 -9.081 1.00 1.00 C ATOM 918 O ASP A 63 73.118 -3.766 -8.610 1.00 1.00 O ATOM 919 CB ASP A 63 72.862 -0.506 -8.627 1.00 1.00 C ATOM 920 CG ASP A 63 71.473 0.135 -8.662 1.00 1.00 C ATOM 921 OD1 ASP A 63 71.152 0.752 -9.664 1.00 1.00 O ATOM 922 OD2 ASP A 63 70.754 -0.003 -7.686 1.00 1.00 O ATOM 0 H ASP A 63 71.798 -0.286 -10.877 1.00 1.00 H new ATOM 0 HA ASP A 63 73.976 -1.774 -9.956 1.00 1.00 H new ATOM 0 HB2 ASP A 63 73.065 -0.906 -7.633 1.00 1.00 H new ATOM 0 HB3 ASP A 63 73.626 0.245 -8.830 1.00 1.00 H new ATOM 927 N ILE A 64 71.086 -3.102 -9.117 1.00 1.00 N ATOM 928 CA ILE A 64 70.503 -4.359 -8.574 1.00 1.00 C ATOM 929 C ILE A 64 70.696 -5.462 -9.605 1.00 1.00 C ATOM 930 O ILE A 64 69.851 -6.317 -9.782 1.00 1.00 O ATOM 931 CB ILE A 64 69.010 -4.175 -8.290 1.00 1.00 C ATOM 932 CG1 ILE A 64 68.458 -5.440 -7.628 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.267 -3.923 -9.603 1.00 1.00 C ATOM 934 CD1 ILE A 64 67.224 -5.920 -8.394 1.00 1.00 C ATOM 0 H ILE A 64 70.413 -2.436 -9.497 1.00 1.00 H new ATOM 0 HA ILE A 64 71.001 -4.621 -7.640 1.00 1.00 H new ATOM 0 HB ILE A 64 68.870 -3.324 -7.624 1.00 1.00 H new ATOM 0 HG12 ILE A 64 69.219 -6.220 -7.618 1.00 1.00 H new ATOM 0 HG13 ILE A 64 68.198 -5.236 -6.589 1.00 1.00 H new ATOM 0 HG21 ILE A 64 67.204 -3.792 -9.400 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.660 -3.023 -10.076 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.407 -4.774 -10.269 1.00 1.00 H new ATOM 0 HD11 ILE A 64 66.831 -6.821 -7.923 1.00 1.00 H new ATOM 0 HD12 ILE A 64 66.462 -5.141 -8.381 1.00 1.00 H new ATOM 0 HD13 ILE A 64 67.499 -6.141 -9.425 1.00 1.00 H new ATOM 946 N THR A 65 71.810 -5.446 -10.289 1.00 1.00 N ATOM 947 CA THR A 65 72.073 -6.499 -11.314 1.00 1.00 C ATOM 948 C THR A 65 71.508 -7.822 -10.804 1.00 1.00 C ATOM 949 O THR A 65 71.102 -8.678 -11.564 1.00 1.00 O ATOM 950 CB THR A 65 73.583 -6.642 -11.534 1.00 1.00 C ATOM 951 OG1 THR A 65 74.153 -5.357 -11.739 1.00 1.00 O ATOM 952 CG2 THR A 65 73.841 -7.519 -12.760 1.00 1.00 C ATOM 0 H THR A 65 72.548 -4.750 -10.182 1.00 1.00 H new ATOM 0 HA THR A 65 71.601 -6.225 -12.257 1.00 1.00 H new ATOM 0 HB THR A 65 74.036 -7.105 -10.658 1.00 1.00 H new ATOM 0 HG1 THR A 65 73.438 -4.698 -11.862 1.00 1.00 H new ATOM 0 HG21 THR A 65 74.915 -7.620 -12.916 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.403 -8.504 -12.601 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.389 -7.058 -13.638 1.00 1.00 H new ATOM 960 N VAL A 66 71.467 -7.976 -9.508 1.00 1.00 N ATOM 961 CA VAL A 66 70.918 -9.220 -8.910 1.00 1.00 C ATOM 962 C VAL A 66 70.280 -8.885 -7.558 1.00 1.00 C ATOM 963 O VAL A 66 69.082 -8.988 -7.385 1.00 1.00 O ATOM 964 CB VAL A 66 72.049 -10.235 -8.712 1.00 1.00 C ATOM 965 CG1 VAL A 66 71.454 -11.629 -8.502 1.00 1.00 C ATOM 966 CG2 VAL A 66 72.945 -10.246 -9.952 1.00 1.00 C ATOM 0 H VAL A 66 71.795 -7.284 -8.834 1.00 1.00 H new ATOM 0 HA VAL A 66 70.166 -9.648 -9.573 1.00 1.00 H new ATOM 0 HB VAL A 66 72.638 -9.956 -7.838 1.00 1.00 H new ATOM 0 HG11 VAL A 66 72.259 -12.351 -8.361 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.814 -11.622 -7.620 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.865 -11.908 -9.375 1.00 1.00 H new ATOM 0 HG21 VAL A 66 73.750 -10.967 -9.813 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.355 -10.525 -10.825 1.00 1.00 H new ATOM 0 HG23 VAL A 66 73.369 -9.253 -10.103 1.00 1.00 H new ATOM 976 N ILE A 67 71.073 -8.476 -6.601 1.00 1.00 N ATOM 977 CA ILE A 67 70.527 -8.123 -5.257 1.00 1.00 C ATOM 978 C ILE A 67 71.207 -6.850 -4.751 1.00 1.00 C ATOM 979 O ILE A 67 72.310 -6.892 -4.242 1.00 1.00 O ATOM 980 CB ILE A 67 70.795 -9.265 -4.271 1.00 1.00 C ATOM 981 CG1 ILE A 67 70.034 -10.514 -4.721 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.322 -8.857 -2.875 1.00 1.00 C ATOM 983 CD1 ILE A 67 71.025 -11.553 -5.250 1.00 1.00 C ATOM 0 H ILE A 67 72.083 -8.371 -6.695 1.00 1.00 H new ATOM 0 HA ILE A 67 69.452 -7.960 -5.338 1.00 1.00 H new ATOM 0 HB ILE A 67 71.864 -9.478 -4.244 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.468 -10.928 -3.887 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.314 -10.254 -5.497 1.00 1.00 H new ATOM 0 HG21 ILE A 67 70.513 -9.670 -2.174 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.862 -7.966 -2.554 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.253 -8.644 -2.901 1.00 1.00 H new ATOM 0 HD11 ILE A 67 70.483 -12.443 -5.571 1.00 1.00 H new ATOM 0 HD12 ILE A 67 71.572 -11.137 -6.096 1.00 1.00 H new ATOM 0 HD13 ILE A 67 71.727 -11.821 -4.461 1.00 1.00 H new ATOM 995 N CYS A 68 70.570 -5.722 -4.876 1.00 1.00 N ATOM 996 CA CYS A 68 71.204 -4.466 -4.386 1.00 1.00 C ATOM 997 C CYS A 68 71.101 -4.411 -2.857 1.00 1.00 C ATOM 998 O CYS A 68 70.083 -4.749 -2.288 1.00 1.00 O ATOM 999 CB CYS A 68 70.486 -3.261 -5.003 1.00 1.00 C ATOM 1000 SG CYS A 68 71.710 -2.089 -5.639 1.00 1.00 S ATOM 0 H CYS A 68 69.645 -5.613 -5.292 1.00 1.00 H new ATOM 0 HA CYS A 68 72.254 -4.443 -4.676 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.829 -3.589 -5.808 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.858 -2.777 -4.256 1.00 1.00 H new ATOM 0 HG CYS A 68 71.151 -1.313 -6.520 1.00 1.00 H new ATOM 1005 N PRO A 69 72.150 -4.006 -2.187 1.00 1.00 N ATOM 1006 CA PRO A 69 72.172 -3.919 -0.698 1.00 1.00 C ATOM 1007 C PRO A 69 70.869 -3.379 -0.084 1.00 1.00 C ATOM 1008 O PRO A 69 70.632 -3.534 1.098 1.00 1.00 O ATOM 1009 CB PRO A 69 73.324 -2.956 -0.417 1.00 1.00 C ATOM 1010 CG PRO A 69 74.265 -3.127 -1.565 1.00 1.00 C ATOM 1011 CD PRO A 69 73.433 -3.581 -2.771 1.00 1.00 C ATOM 0 HA PRO A 69 72.287 -4.908 -0.253 1.00 1.00 H new ATOM 0 HB2 PRO A 69 72.970 -1.927 -0.348 1.00 1.00 H new ATOM 0 HB3 PRO A 69 73.811 -3.190 0.530 1.00 1.00 H new ATOM 0 HG2 PRO A 69 74.780 -2.191 -1.783 1.00 1.00 H new ATOM 0 HG3 PRO A 69 75.032 -3.864 -1.327 1.00 1.00 H new ATOM 0 HD2 PRO A 69 73.295 -2.771 -3.487 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.918 -4.399 -3.304 1.00 1.00 H new ATOM 1019 N TRP A 70 70.029 -2.734 -0.851 1.00 1.00 N ATOM 1020 CA TRP A 70 68.772 -2.189 -0.255 1.00 1.00 C ATOM 1021 C TRP A 70 67.781 -3.323 0.020 1.00 1.00 C ATOM 1022 O TRP A 70 66.581 -3.131 0.018 1.00 1.00 O ATOM 1023 CB TRP A 70 68.151 -1.138 -1.187 1.00 1.00 C ATOM 1024 CG TRP A 70 67.624 -1.797 -2.421 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.766 -3.108 -2.723 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.876 -1.202 -3.522 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.153 -3.357 -3.937 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.590 -2.215 -4.470 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.423 0.102 -3.788 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.879 -1.940 -5.641 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 65.709 0.381 -4.962 1.00 1.00 C ATOM 1032 CH2 TRP A 70 65.437 -0.636 -5.887 1.00 1.00 C ATOM 0 H TRP A 70 70.155 -2.563 -1.849 1.00 1.00 H new ATOM 0 HA TRP A 70 69.013 -1.706 0.692 1.00 1.00 H new ATOM 0 HB2 TRP A 70 67.346 -0.614 -0.672 1.00 1.00 H new ATOM 0 HB3 TRP A 70 68.898 -0.390 -1.455 1.00 1.00 H new ATOM 0 HD1 TRP A 70 68.275 -3.841 -2.115 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.121 -4.273 -4.384 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.626 0.894 -3.083 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.672 -2.728 -6.350 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 65.366 1.387 -5.155 1.00 1.00 H new ATOM 0 HH2 TRP A 70 64.887 -0.413 -6.789 1.00 1.00 H new ATOM 1043 N GLU A 71 68.284 -4.503 0.271 1.00 1.00 N ATOM 1044 CA GLU A 71 67.393 -5.662 0.563 1.00 1.00 C ATOM 1045 C GLU A 71 68.071 -6.544 1.614 1.00 1.00 C ATOM 1046 O GLU A 71 67.783 -6.457 2.791 1.00 1.00 O ATOM 1047 CB GLU A 71 67.167 -6.472 -0.720 1.00 1.00 C ATOM 1048 CG GLU A 71 66.048 -5.828 -1.541 1.00 1.00 C ATOM 1049 CD GLU A 71 66.140 -6.305 -2.992 1.00 1.00 C ATOM 1050 OE1 GLU A 71 67.206 -6.177 -3.570 1.00 1.00 O ATOM 1051 OE2 GLU A 71 65.142 -6.789 -3.500 1.00 1.00 O ATOM 0 H GLU A 71 69.282 -4.714 0.286 1.00 1.00 H new ATOM 0 HA GLU A 71 66.431 -5.310 0.935 1.00 1.00 H new ATOM 0 HB2 GLU A 71 68.086 -6.510 -1.305 1.00 1.00 H new ATOM 0 HB3 GLU A 71 66.904 -7.500 -0.472 1.00 1.00 H new ATOM 0 HG2 GLU A 71 65.077 -6.091 -1.121 1.00 1.00 H new ATOM 0 HG3 GLU A 71 66.130 -4.742 -1.498 1.00 1.00 H new ATOM 1058 N ALA A 72 68.980 -7.382 1.199 1.00 1.00 N ATOM 1059 CA ALA A 72 69.688 -8.256 2.175 1.00 1.00 C ATOM 1060 C ALA A 72 70.750 -7.428 2.901 1.00 1.00 C ATOM 1061 O ALA A 72 71.897 -7.816 2.997 1.00 1.00 O ATOM 1062 CB ALA A 72 70.359 -9.414 1.433 1.00 1.00 C ATOM 0 H ALA A 72 69.263 -7.499 0.226 1.00 1.00 H new ATOM 0 HA ALA A 72 68.976 -8.658 2.896 1.00 1.00 H new ATOM 0 HB1 ALA A 72 70.877 -10.053 2.148 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.602 -9.997 0.907 1.00 1.00 H new ATOM 0 HB3 ALA A 72 71.076 -9.018 0.714 1.00 1.00 H new ATOM 1068 N CYS A 73 70.377 -6.283 3.405 1.00 1.00 N ATOM 1069 CA CYS A 73 71.362 -5.421 4.116 1.00 1.00 C ATOM 1070 C CYS A 73 72.121 -6.254 5.152 1.00 1.00 C ATOM 1071 O CYS A 73 73.320 -6.428 5.063 1.00 1.00 O ATOM 1072 CB CYS A 73 70.626 -4.280 4.819 1.00 1.00 C ATOM 1073 SG CYS A 73 71.830 -3.097 5.473 1.00 1.00 S ATOM 0 H CYS A 73 69.430 -5.907 3.354 1.00 1.00 H new ATOM 0 HA CYS A 73 72.069 -5.009 3.396 1.00 1.00 H new ATOM 0 HB2 CYS A 73 69.953 -3.782 4.121 1.00 1.00 H new ATOM 0 HB3 CYS A 73 70.011 -4.674 5.628 1.00 1.00 H new ATOM 0 HG CYS A 73 71.204 -2.126 6.069 1.00 1.00 H new ATOM 1078 N ASN A 74 71.434 -6.768 6.135 1.00 1.00 N ATOM 1079 CA ASN A 74 72.119 -7.586 7.176 1.00 1.00 C ATOM 1080 C ASN A 74 72.086 -9.061 6.769 1.00 1.00 C ATOM 1081 O ASN A 74 71.073 -9.722 6.880 1.00 1.00 O ATOM 1082 CB ASN A 74 71.401 -7.412 8.516 1.00 1.00 C ATOM 1083 CG ASN A 74 69.888 -7.434 8.291 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.398 -8.150 7.441 1.00 1.00 O ATOM 1085 ND2 ASN A 74 69.121 -6.673 9.023 1.00 1.00 N ATOM 0 H ASN A 74 70.428 -6.657 6.263 1.00 1.00 H new ATOM 0 HA ASN A 74 73.154 -7.258 7.272 1.00 1.00 H new ATOM 0 HB2 ASN A 74 71.689 -8.209 9.201 1.00 1.00 H new ATOM 0 HB3 ASN A 74 71.697 -6.471 8.980 1.00 1.00 H new ATOM 0 HD21 ASN A 74 68.111 -6.680 8.881 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.532 -6.071 9.737 1.00 1.00 H new ATOM 1092 N HIS A 75 73.186 -9.581 6.299 1.00 1.00 N ATOM 1093 CA HIS A 75 73.216 -11.012 5.886 1.00 1.00 C ATOM 1094 C HIS A 75 74.656 -11.417 5.560 1.00 1.00 C ATOM 1095 O HIS A 75 75.399 -11.850 6.418 1.00 1.00 O ATOM 1096 CB HIS A 75 72.334 -11.202 4.648 1.00 1.00 C ATOM 1097 CG HIS A 75 72.368 -12.644 4.223 1.00 1.00 C ATOM 1098 ND1 HIS A 75 73.552 -13.363 4.142 1.00 1.00 N ATOM 1099 CD2 HIS A 75 71.373 -13.516 3.852 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.245 -14.608 3.737 1.00 1.00 C ATOM 1101 NE2 HIS A 75 71.932 -14.753 3.546 1.00 1.00 N ATOM 0 H HIS A 75 74.065 -9.077 6.183 1.00 1.00 H new ATOM 0 HA HIS A 75 72.840 -11.636 6.697 1.00 1.00 H new ATOM 0 HB2 HIS A 75 71.310 -10.901 4.869 1.00 1.00 H new ATOM 0 HB3 HIS A 75 72.686 -10.565 3.837 1.00 1.00 H new ATOM 0 HD2 HIS A 75 70.321 -13.278 3.805 1.00 1.00 H new ATOM 0 HE1 HIS A 75 73.971 -15.393 3.585 1.00 1.00 H new ATOM 0 HE2 HIS A 75 71.442 -15.593 3.240 1.00 1.00 H new ATOM 1110 N CYS A 76 75.052 -11.283 4.325 1.00 1.00 N ATOM 1111 CA CYS A 76 76.440 -11.664 3.937 1.00 1.00 C ATOM 1112 C CYS A 76 77.443 -10.974 4.864 1.00 1.00 C ATOM 1113 O CYS A 76 78.562 -11.419 5.022 1.00 1.00 O ATOM 1114 CB CYS A 76 76.702 -11.225 2.497 1.00 1.00 C ATOM 1115 SG CYS A 76 76.803 -9.419 2.426 1.00 1.00 S ATOM 0 H CYS A 76 74.473 -10.925 3.565 1.00 1.00 H new ATOM 0 HA CYS A 76 76.553 -12.745 4.020 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.630 -11.666 2.134 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.904 -11.581 1.846 1.00 1.00 H new ATOM 0 HG CYS A 76 77.028 -9.045 1.202 1.00 1.00 H new ATOM 1120 N GLU A 77 77.061 -9.883 5.471 1.00 1.00 N ATOM 1121 CA GLU A 77 78.007 -9.167 6.375 1.00 1.00 C ATOM 1122 C GLU A 77 78.592 -10.155 7.387 1.00 1.00 C ATOM 1123 O GLU A 77 77.875 -10.847 8.081 1.00 1.00 O ATOM 1124 CB GLU A 77 77.263 -8.049 7.119 1.00 1.00 C ATOM 1125 CG GLU A 77 77.363 -6.749 6.319 1.00 1.00 C ATOM 1126 CD GLU A 77 78.790 -6.203 6.408 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.082 -5.518 7.374 1.00 1.00 O ATOM 1128 OE2 GLU A 77 79.566 -6.480 5.508 1.00 1.00 O ATOM 0 H GLU A 77 76.138 -9.458 5.381 1.00 1.00 H new ATOM 0 HA GLU A 77 78.813 -8.732 5.784 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.217 -8.323 7.258 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.691 -7.911 8.112 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.095 -6.929 5.278 1.00 1.00 H new ATOM 0 HG3 GLU A 77 76.657 -6.015 6.707 1.00 1.00 H new ATOM 1135 N LEU A 78 79.892 -10.220 7.479 1.00 1.00 N ATOM 1136 CA LEU A 78 80.523 -11.157 8.448 1.00 1.00 C ATOM 1137 C LEU A 78 80.401 -10.574 9.857 1.00 1.00 C ATOM 1138 O LEU A 78 80.738 -11.215 10.832 1.00 1.00 O ATOM 1139 CB LEU A 78 82.003 -11.346 8.091 1.00 1.00 C ATOM 1140 CG LEU A 78 82.143 -12.477 7.071 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.175 -12.241 5.910 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.578 -12.507 6.539 1.00 1.00 C ATOM 0 H LEU A 78 80.544 -9.664 6.925 1.00 1.00 H new ATOM 0 HA LEU A 78 80.021 -12.124 8.407 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.410 -10.421 7.682 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.577 -11.578 8.988 1.00 1.00 H new ATOM 0 HG LEU A 78 81.911 -13.429 7.549 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.275 -13.047 5.183 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.153 -12.218 6.288 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.407 -11.290 5.431 1.00 1.00 H new ATOM 0 HD21 LEU A 78 83.680 -13.313 5.812 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.809 -11.555 6.061 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.269 -12.675 7.365 1.00 1.00 H new