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 62 THR OG1 : rot -57:sc= 0.924! USER MOD Set 1.2: A 65 THR OG1 : rot 160:sc= -1.55! USER MOD Single : A 60 CYS SG : rot 4:sc= -0.923! USER MOD Single : A 68 CYS SG : rot 180:sc= -0.73 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 75 HIS : no HD1:sc= -8.97! C(o=-9!,f=-10!) USER MOD Single : A 76 CYS SG : rot 180:sc= -0.54 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 70.551 2.503 9.073 1.00 1.00 N ATOM 878 CA GLY A 59 70.202 2.817 7.659 1.00 1.00 C ATOM 879 C GLY A 59 69.315 4.060 7.620 1.00 1.00 C ATOM 880 O GLY A 59 68.552 4.259 6.696 1.00 1.00 O ATOM 0 HA2 GLY A 59 71.109 2.985 7.078 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.684 1.973 7.204 1.00 1.00 H new ATOM 884 N CYS A 60 69.411 4.896 8.624 1.00 1.00 N ATOM 885 CA CYS A 60 68.581 6.135 8.667 1.00 1.00 C ATOM 886 C CYS A 60 67.192 5.850 8.098 1.00 1.00 C ATOM 887 O CYS A 60 66.720 4.730 8.107 1.00 1.00 O ATOM 888 CB CYS A 60 69.246 7.232 7.834 1.00 1.00 C ATOM 889 SG CYS A 60 69.404 6.674 6.119 1.00 1.00 S ATOM 0 H CYS A 60 70.035 4.770 9.421 1.00 1.00 H new ATOM 0 HA CYS A 60 68.491 6.463 9.703 1.00 1.00 H new ATOM 0 HB2 CYS A 60 68.654 8.146 7.877 1.00 1.00 H new ATOM 0 HB3 CYS A 60 70.228 7.469 8.243 1.00 1.00 H new ATOM 0 HG CYS A 60 68.846 5.507 5.989 1.00 1.00 H new ATOM 894 N GLY A 61 66.547 6.865 7.593 1.00 1.00 N ATOM 895 CA GLY A 61 65.195 6.687 7.001 1.00 1.00 C ATOM 896 C GLY A 61 65.233 7.148 5.546 1.00 1.00 C ATOM 897 O GLY A 61 66.285 7.258 4.950 1.00 1.00 O ATOM 0 H GLY A 61 66.905 7.820 7.566 1.00 1.00 H new ATOM 0 HA2 GLY A 61 64.892 5.641 7.058 1.00 1.00 H new ATOM 0 HA3 GLY A 61 64.458 7.263 7.561 1.00 1.00 H new ATOM 901 N THR A 62 64.091 7.423 4.981 1.00 1.00 N ATOM 902 CA THR A 62 64.024 7.886 3.559 1.00 1.00 C ATOM 903 C THR A 62 65.181 7.293 2.748 1.00 1.00 C ATOM 904 O THR A 62 65.725 7.932 1.869 1.00 1.00 O ATOM 905 CB THR A 62 64.103 9.414 3.511 1.00 1.00 C ATOM 906 OG1 THR A 62 64.170 9.840 2.158 1.00 1.00 O ATOM 907 CG2 THR A 62 65.350 9.886 4.260 1.00 1.00 C ATOM 0 H THR A 62 63.187 7.347 5.447 1.00 1.00 H new ATOM 0 HA THR A 62 63.081 7.551 3.128 1.00 1.00 H new ATOM 0 HB THR A 62 63.217 9.840 3.983 1.00 1.00 H new ATOM 0 HG1 THR A 62 64.936 9.415 1.719 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.405 10.974 4.225 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.297 9.558 5.298 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.238 9.462 3.791 1.00 1.00 H new ATOM 915 N ASP A 63 65.564 6.081 3.036 1.00 1.00 N ATOM 916 CA ASP A 63 66.686 5.460 2.280 1.00 1.00 C ATOM 917 C ASP A 63 66.243 5.187 0.843 1.00 1.00 C ATOM 918 O ASP A 63 67.056 5.055 -0.050 1.00 1.00 O ATOM 919 CB ASP A 63 67.087 4.145 2.951 1.00 1.00 C ATOM 920 CG ASP A 63 65.837 3.304 3.215 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.872 3.854 3.720 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.865 2.124 2.907 1.00 1.00 O ATOM 0 H ASP A 63 65.150 5.495 3.761 1.00 1.00 H new ATOM 0 HA ASP A 63 67.539 6.138 2.273 1.00 1.00 H new ATOM 0 HB2 ASP A 63 67.780 3.596 2.313 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.607 4.346 3.888 1.00 1.00 H new ATOM 927 N ILE A 64 64.959 5.104 0.612 1.00 1.00 N ATOM 928 CA ILE A 64 64.458 4.838 -0.771 1.00 1.00 C ATOM 929 C ILE A 64 63.262 5.746 -1.062 1.00 1.00 C ATOM 930 O ILE A 64 62.466 5.484 -1.940 1.00 1.00 O ATOM 931 CB ILE A 64 64.047 3.364 -0.888 1.00 1.00 C ATOM 932 CG1 ILE A 64 63.287 3.151 -2.199 1.00 1.00 C ATOM 933 CG2 ILE A 64 63.145 2.990 0.289 1.00 1.00 C ATOM 934 CD1 ILE A 64 63.447 1.698 -2.652 1.00 1.00 C ATOM 0 H ILE A 64 64.234 5.209 1.322 1.00 1.00 H new ATOM 0 HA ILE A 64 65.245 5.046 -1.496 1.00 1.00 H new ATOM 0 HB ILE A 64 64.938 2.736 -0.876 1.00 1.00 H new ATOM 0 HG12 ILE A 64 62.232 3.386 -2.062 1.00 1.00 H new ATOM 0 HG13 ILE A 64 63.667 3.826 -2.966 1.00 1.00 H new ATOM 0 HG21 ILE A 64 62.853 1.943 0.206 1.00 1.00 H new ATOM 0 HG22 ILE A 64 63.684 3.143 1.224 1.00 1.00 H new ATOM 0 HG23 ILE A 64 62.253 3.617 0.278 1.00 1.00 H new ATOM 0 HD11 ILE A 64 62.906 1.546 -3.586 1.00 1.00 H new ATOM 0 HD12 ILE A 64 64.504 1.479 -2.805 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.046 1.032 -1.888 1.00 1.00 H new ATOM 946 N THR A 65 63.134 6.829 -0.346 1.00 1.00 N ATOM 947 CA THR A 65 61.995 7.752 -0.608 1.00 1.00 C ATOM 948 C THR A 65 61.907 8.000 -2.115 1.00 1.00 C ATOM 949 O THR A 65 60.922 8.503 -2.618 1.00 1.00 O ATOM 950 CB THR A 65 62.229 9.080 0.119 1.00 1.00 C ATOM 951 OG1 THR A 65 62.069 8.887 1.517 1.00 1.00 O ATOM 952 CG2 THR A 65 61.220 10.119 -0.373 1.00 1.00 C ATOM 0 H THR A 65 63.764 7.113 0.404 1.00 1.00 H new ATOM 0 HA THR A 65 61.066 7.310 -0.247 1.00 1.00 H new ATOM 0 HB THR A 65 63.239 9.433 -0.086 1.00 1.00 H new ATOM 0 HG1 THR A 65 62.511 9.616 2.001 1.00 1.00 H new ATOM 0 HG21 THR A 65 61.388 11.063 0.145 1.00 1.00 H new ATOM 0 HG22 THR A 65 61.344 10.267 -1.446 1.00 1.00 H new ATOM 0 HG23 THR A 65 60.208 9.768 -0.170 1.00 1.00 H new ATOM 960 N VAL A 66 62.936 7.639 -2.836 1.00 1.00 N ATOM 961 CA VAL A 66 62.929 7.840 -4.310 1.00 1.00 C ATOM 962 C VAL A 66 63.775 6.752 -4.981 1.00 1.00 C ATOM 963 O VAL A 66 63.255 5.870 -5.636 1.00 1.00 O ATOM 964 CB VAL A 66 63.508 9.225 -4.642 1.00 1.00 C ATOM 965 CG1 VAL A 66 62.372 10.245 -4.737 1.00 1.00 C ATOM 966 CG2 VAL A 66 64.480 9.648 -3.538 1.00 1.00 C ATOM 0 H VAL A 66 63.784 7.212 -2.463 1.00 1.00 H new ATOM 0 HA VAL A 66 61.905 7.779 -4.680 1.00 1.00 H new ATOM 0 HB VAL A 66 64.035 9.179 -5.595 1.00 1.00 H new ATOM 0 HG11 VAL A 66 62.783 11.227 -4.972 1.00 1.00 H new ATOM 0 HG12 VAL A 66 61.678 9.945 -5.522 1.00 1.00 H new ATOM 0 HG13 VAL A 66 61.844 10.292 -3.784 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.891 10.630 -3.772 1.00 1.00 H new ATOM 0 HG22 VAL A 66 63.952 9.694 -2.586 1.00 1.00 H new ATOM 0 HG23 VAL A 66 65.290 8.922 -3.469 1.00 1.00 H new ATOM 976 N ILE A 67 65.075 6.812 -4.839 1.00 1.00 N ATOM 977 CA ILE A 67 65.948 5.787 -5.484 1.00 1.00 C ATOM 978 C ILE A 67 67.055 5.344 -4.523 1.00 1.00 C ATOM 979 O ILE A 67 68.082 5.985 -4.415 1.00 1.00 O ATOM 980 CB ILE A 67 66.580 6.391 -6.743 1.00 1.00 C ATOM 981 CG1 ILE A 67 65.524 6.485 -7.847 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.731 5.501 -7.215 1.00 1.00 C ATOM 983 CD1 ILE A 67 66.045 7.374 -8.978 1.00 1.00 C ATOM 0 H ILE A 67 65.569 7.527 -4.304 1.00 1.00 H new ATOM 0 HA ILE A 67 65.344 4.918 -5.745 1.00 1.00 H new ATOM 0 HB ILE A 67 66.961 7.387 -6.516 1.00 1.00 H new ATOM 0 HG12 ILE A 67 65.293 5.491 -8.229 1.00 1.00 H new ATOM 0 HG13 ILE A 67 64.598 6.895 -7.445 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.180 5.931 -8.110 1.00 1.00 H new ATOM 0 HG22 ILE A 67 68.483 5.432 -6.429 1.00 1.00 H new ATOM 0 HG23 ILE A 67 67.351 4.505 -7.442 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.293 7.441 -9.764 1.00 1.00 H new ATOM 0 HD12 ILE A 67 66.254 8.371 -8.590 1.00 1.00 H new ATOM 0 HD13 ILE A 67 66.960 6.944 -9.387 1.00 1.00 H new ATOM 995 N CYS A 68 66.880 4.243 -3.845 1.00 1.00 N ATOM 996 CA CYS A 68 67.958 3.772 -2.930 1.00 1.00 C ATOM 997 C CYS A 68 69.132 3.262 -3.775 1.00 1.00 C ATOM 998 O CYS A 68 68.962 2.412 -4.626 1.00 1.00 O ATOM 999 CB CYS A 68 67.426 2.637 -2.046 1.00 1.00 C ATOM 1000 SG CYS A 68 68.744 1.433 -1.750 1.00 1.00 S ATOM 0 H CYS A 68 66.047 3.655 -3.884 1.00 1.00 H new ATOM 0 HA CYS A 68 68.288 4.592 -2.292 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.066 3.038 -1.099 1.00 1.00 H new ATOM 0 HB3 CYS A 68 66.578 2.152 -2.530 1.00 1.00 H new ATOM 0 HG CYS A 68 68.293 0.472 -0.999 1.00 1.00 H new ATOM 1005 N PRO A 69 70.318 3.777 -3.561 1.00 1.00 N ATOM 1006 CA PRO A 69 71.517 3.354 -4.339 1.00 1.00 C ATOM 1007 C PRO A 69 71.583 1.834 -4.542 1.00 1.00 C ATOM 1008 O PRO A 69 72.043 1.355 -5.560 1.00 1.00 O ATOM 1009 CB PRO A 69 72.690 3.834 -3.481 1.00 1.00 C ATOM 1010 CG PRO A 69 72.163 5.005 -2.715 1.00 1.00 C ATOM 1011 CD PRO A 69 70.650 4.806 -2.563 1.00 1.00 C ATOM 0 HA PRO A 69 71.512 3.770 -5.346 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.035 3.047 -2.810 1.00 1.00 H new ATOM 0 HB3 PRO A 69 73.540 4.119 -4.101 1.00 1.00 H new ATOM 0 HG2 PRO A 69 72.642 5.072 -1.738 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.377 5.936 -3.240 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.390 4.482 -1.555 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.106 5.732 -2.750 1.00 1.00 H new ATOM 1019 N TRP A 70 71.135 1.074 -3.580 1.00 1.00 N ATOM 1020 CA TRP A 70 71.182 -0.412 -3.716 1.00 1.00 C ATOM 1021 C TRP A 70 70.008 -0.905 -4.565 1.00 1.00 C ATOM 1022 O TRP A 70 69.991 -2.033 -5.017 1.00 1.00 O ATOM 1023 CB TRP A 70 71.097 -1.053 -2.329 1.00 1.00 C ATOM 1024 CG TRP A 70 71.171 -2.540 -2.463 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.194 -3.219 -3.032 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.204 -3.542 -2.032 1.00 1.00 C ATOM 1027 NE1 TRP A 70 71.918 -4.572 -2.978 1.00 1.00 N ATOM 1028 CE2 TRP A 70 70.704 -4.824 -2.371 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.957 -3.466 -1.388 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.988 -5.988 -2.080 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.236 -4.633 -1.094 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.749 -5.891 -1.438 1.00 1.00 C ATOM 0 H TRP A 70 70.738 1.417 -2.705 1.00 1.00 H new ATOM 0 HA TRP A 70 72.118 -0.691 -4.201 1.00 1.00 H new ATOM 0 HB2 TRP A 70 71.911 -0.693 -1.699 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.165 -0.767 -1.841 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.082 -2.776 -3.459 1.00 1.00 H new ATOM 0 HE1 TRP A 70 72.536 -5.297 -3.342 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.551 -2.502 -1.118 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.388 -6.955 -2.349 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.279 -4.561 -0.599 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.188 -6.785 -1.208 1.00 1.00 H new ATOM 1043 N GLU A 71 69.017 -0.083 -4.771 1.00 1.00 N ATOM 1044 CA GLU A 71 67.838 -0.523 -5.573 1.00 1.00 C ATOM 1045 C GLU A 71 68.075 -0.265 -7.064 1.00 1.00 C ATOM 1046 O GLU A 71 68.236 -1.182 -7.844 1.00 1.00 O ATOM 1047 CB GLU A 71 66.599 0.252 -5.116 1.00 1.00 C ATOM 1048 CG GLU A 71 65.339 -0.451 -5.624 1.00 1.00 C ATOM 1049 CD GLU A 71 65.242 -0.293 -7.142 1.00 1.00 C ATOM 1050 OE1 GLU A 71 65.473 0.805 -7.620 1.00 1.00 O ATOM 1051 OE2 GLU A 71 64.939 -1.274 -7.802 1.00 1.00 O ATOM 0 H GLU A 71 68.971 0.874 -4.420 1.00 1.00 H new ATOM 0 HA GLU A 71 67.688 -1.592 -5.421 1.00 1.00 H new ATOM 0 HB2 GLU A 71 66.578 0.316 -4.028 1.00 1.00 H new ATOM 0 HB3 GLU A 71 66.636 1.273 -5.495 1.00 1.00 H new ATOM 0 HG2 GLU A 71 65.368 -1.508 -5.359 1.00 1.00 H new ATOM 0 HG3 GLU A 71 64.456 -0.027 -5.147 1.00 1.00 H new ATOM 1058 N ALA A 72 68.071 0.974 -7.471 1.00 1.00 N ATOM 1059 CA ALA A 72 68.265 1.286 -8.918 1.00 1.00 C ATOM 1060 C ALA A 72 69.708 1.006 -9.350 1.00 1.00 C ATOM 1061 O ALA A 72 69.995 0.000 -9.967 1.00 1.00 O ATOM 1062 CB ALA A 72 67.943 2.760 -9.167 1.00 1.00 C ATOM 0 H ALA A 72 67.942 1.785 -6.866 1.00 1.00 H new ATOM 0 HA ALA A 72 67.597 0.651 -9.500 1.00 1.00 H new ATOM 0 HB1 ALA A 72 68.084 2.990 -10.223 1.00 1.00 H new ATOM 0 HB2 ALA A 72 66.908 2.959 -8.887 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.607 3.384 -8.568 1.00 1.00 H new ATOM 1068 N CYS A 73 70.613 1.901 -9.055 1.00 1.00 N ATOM 1069 CA CYS A 73 72.030 1.704 -9.477 1.00 1.00 C ATOM 1070 C CYS A 73 72.505 0.303 -9.084 1.00 1.00 C ATOM 1071 O CYS A 73 73.082 0.101 -8.034 1.00 1.00 O ATOM 1072 CB CYS A 73 72.912 2.758 -8.803 1.00 1.00 C ATOM 1073 SG CYS A 73 72.641 4.363 -9.594 1.00 1.00 S ATOM 0 H CYS A 73 70.431 2.762 -8.539 1.00 1.00 H new ATOM 0 HA CYS A 73 72.100 1.809 -10.560 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.677 2.819 -7.740 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.961 2.474 -8.881 1.00 1.00 H new ATOM 0 HG CYS A 73 73.387 5.260 -9.022 1.00 1.00 H new ATOM 1078 N ASN A 74 72.278 -0.659 -9.943 1.00 1.00 N ATOM 1079 CA ASN A 74 72.717 -2.061 -9.668 1.00 1.00 C ATOM 1080 C ASN A 74 72.496 -2.415 -8.194 1.00 1.00 C ATOM 1081 O ASN A 74 71.804 -1.727 -7.469 1.00 1.00 O ATOM 1082 CB ASN A 74 74.208 -2.201 -10.018 1.00 1.00 C ATOM 1083 CG ASN A 74 74.380 -3.265 -11.104 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.804 -3.162 -12.169 1.00 1.00 O ATOM 1085 ND2 ASN A 74 75.155 -4.291 -10.878 1.00 1.00 N ATOM 0 H ASN A 74 71.801 -0.530 -10.835 1.00 1.00 H new ATOM 0 HA ASN A 74 72.127 -2.744 -10.279 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.602 -1.246 -10.364 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.776 -2.477 -9.130 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.277 -5.006 -11.595 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.639 -4.378 -9.984 1.00 1.00 H new ATOM 1092 N HIS A 75 73.084 -3.494 -7.753 1.00 1.00 N ATOM 1093 CA HIS A 75 72.926 -3.919 -6.334 1.00 1.00 C ATOM 1094 C HIS A 75 74.265 -4.459 -5.826 1.00 1.00 C ATOM 1095 O HIS A 75 75.236 -4.518 -6.554 1.00 1.00 O ATOM 1096 CB HIS A 75 71.866 -5.021 -6.249 1.00 1.00 C ATOM 1097 CG HIS A 75 70.545 -4.486 -6.729 1.00 1.00 C ATOM 1098 ND1 HIS A 75 70.353 -4.049 -8.031 1.00 1.00 N ATOM 1099 CD2 HIS A 75 69.339 -4.312 -6.092 1.00 1.00 C ATOM 1100 CE1 HIS A 75 69.077 -3.636 -8.138 1.00 1.00 C ATOM 1101 NE2 HIS A 75 68.418 -3.775 -6.986 1.00 1.00 N ATOM 0 H HIS A 75 73.672 -4.104 -8.321 1.00 1.00 H new ATOM 0 HA HIS A 75 72.615 -3.070 -5.725 1.00 1.00 H new ATOM 0 HB2 HIS A 75 72.166 -5.876 -6.855 1.00 1.00 H new ATOM 0 HB3 HIS A 75 71.775 -5.375 -5.222 1.00 1.00 H new ATOM 0 HD2 HIS A 75 69.138 -4.554 -5.059 1.00 1.00 H new ATOM 0 HE1 HIS A 75 68.640 -3.241 -9.043 1.00 1.00 H new ATOM 0 HE2 HIS A 75 67.444 -3.537 -6.800 1.00 1.00 H new ATOM 1110 N CYS A 76 74.329 -4.856 -4.585 1.00 1.00 N ATOM 1111 CA CYS A 76 75.609 -5.395 -4.044 1.00 1.00 C ATOM 1112 C CYS A 76 75.331 -6.168 -2.752 1.00 1.00 C ATOM 1113 O CYS A 76 75.730 -5.765 -1.678 1.00 1.00 O ATOM 1114 CB CYS A 76 76.572 -4.239 -3.758 1.00 1.00 C ATOM 1115 SG CYS A 76 75.633 -2.789 -3.216 1.00 1.00 S ATOM 0 H CYS A 76 73.553 -4.831 -3.924 1.00 1.00 H new ATOM 0 HA CYS A 76 76.060 -6.065 -4.776 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.288 -4.530 -2.989 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.146 -4.000 -4.653 1.00 1.00 H new ATOM 0 HG CYS A 76 76.451 -1.809 -2.971 1.00 1.00 H new ATOM 1120 N GLU A 77 74.644 -7.273 -2.852 1.00 1.00 N ATOM 1121 CA GLU A 77 74.331 -8.074 -1.635 1.00 1.00 C ATOM 1122 C GLU A 77 75.588 -8.792 -1.129 1.00 1.00 C ATOM 1123 O GLU A 77 75.667 -9.176 0.021 1.00 1.00 O ATOM 1124 CB GLU A 77 73.252 -9.107 -1.970 1.00 1.00 C ATOM 1125 CG GLU A 77 73.595 -9.796 -3.292 1.00 1.00 C ATOM 1126 CD GLU A 77 72.721 -11.040 -3.462 1.00 1.00 C ATOM 1127 OE1 GLU A 77 72.708 -11.859 -2.558 1.00 1.00 O ATOM 1128 OE2 GLU A 77 72.080 -11.153 -4.494 1.00 1.00 O ATOM 0 H GLU A 77 74.285 -7.656 -3.726 1.00 1.00 H new ATOM 0 HA GLU A 77 73.971 -7.404 -0.854 1.00 1.00 H new ATOM 0 HB2 GLU A 77 73.180 -9.845 -1.171 1.00 1.00 H new ATOM 0 HB3 GLU A 77 72.279 -8.621 -2.043 1.00 1.00 H new ATOM 0 HG2 GLU A 77 73.435 -9.110 -4.124 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.649 -10.074 -3.306 1.00 1.00 H new ATOM 1135 N LEU A 78 76.572 -8.986 -1.971 1.00 1.00 N ATOM 1136 CA LEU A 78 77.811 -9.689 -1.512 1.00 1.00 C ATOM 1137 C LEU A 78 79.041 -9.104 -2.221 1.00 1.00 C ATOM 1138 O LEU A 78 79.787 -8.340 -1.644 1.00 1.00 O ATOM 1139 CB LEU A 78 77.688 -11.192 -1.818 1.00 1.00 C ATOM 1140 CG LEU A 78 78.409 -11.998 -0.736 1.00 1.00 C ATOM 1141 CD1 LEU A 78 77.481 -12.186 0.465 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.800 -13.367 -1.297 1.00 1.00 C ATOM 0 H LEU A 78 76.573 -8.692 -2.948 1.00 1.00 H new ATOM 0 HA LEU A 78 77.930 -9.549 -0.438 1.00 1.00 H new ATOM 0 HB2 LEU A 78 76.638 -11.480 -1.860 1.00 1.00 H new ATOM 0 HB3 LEU A 78 78.118 -11.411 -2.795 1.00 1.00 H new ATOM 0 HG LEU A 78 79.305 -11.463 -0.422 1.00 1.00 H new ATOM 0 HD11 LEU A 78 77.995 -12.760 1.236 1.00 1.00 H new ATOM 0 HD12 LEU A 78 77.201 -11.211 0.865 1.00 1.00 H new ATOM 0 HD13 LEU A 78 76.584 -12.721 0.152 1.00 1.00 H new ATOM 0 HD21 LEU A 78 79.314 -13.942 -0.527 1.00 1.00 H new ATOM 0 HD22 LEU A 78 77.903 -13.901 -1.611 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.462 -13.234 -2.153 1.00 1.00 H new