USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=8 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 3:sc= 1.58 USER MOD Set 1.2: A 65 THR OG1 : rot -16:sc= 1.12 USER MOD Single : A 60 CYS SG : rot 29:sc= 0.761 USER MOD Single : A 68 CYS SG : rot -131:sc= -7.16! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.0183 USER MOD Single : A 74 ASN :FLIP amide:sc= -5.35! C(o=-6!,f=-5.4!) USER MOD Single : A 75 HIS :FLIP no HD1:sc= -1.05 F(o=-3.4!,f=-1) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.213 9.310 7.815 1.00 1.00 N ATOM 878 CA GLY A 59 74.911 9.843 6.610 1.00 1.00 C ATOM 879 C GLY A 59 74.206 9.358 5.340 1.00 1.00 C ATOM 880 O GLY A 59 74.274 9.990 4.305 1.00 1.00 O ATOM 0 HA2 GLY A 59 74.921 10.933 6.637 1.00 1.00 H new ATOM 0 HA3 GLY A 59 75.951 9.515 6.607 1.00 1.00 H new ATOM 884 N CYS A 60 73.532 8.242 5.407 1.00 1.00 N ATOM 885 CA CYS A 60 72.830 7.725 4.198 1.00 1.00 C ATOM 886 C CYS A 60 71.415 8.307 4.141 1.00 1.00 C ATOM 887 O CYS A 60 70.566 7.984 4.948 1.00 1.00 O ATOM 888 CB CYS A 60 72.755 6.198 4.266 1.00 1.00 C ATOM 889 SG CYS A 60 71.681 5.704 5.637 1.00 1.00 S ATOM 0 H CYS A 60 73.437 7.667 6.244 1.00 1.00 H new ATOM 0 HA CYS A 60 73.379 8.021 3.304 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.369 5.800 3.327 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.752 5.780 4.403 1.00 1.00 H new ATOM 0 HG CYS A 60 70.787 6.625 5.841 1.00 1.00 H new ATOM 894 N GLY A 61 71.154 9.166 3.194 1.00 1.00 N ATOM 895 CA GLY A 61 69.795 9.772 3.086 1.00 1.00 C ATOM 896 C GLY A 61 68.960 8.989 2.071 1.00 1.00 C ATOM 897 O GLY A 61 68.139 8.170 2.429 1.00 1.00 O ATOM 0 H GLY A 61 71.823 9.475 2.489 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.304 9.763 4.059 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.875 10.815 2.779 1.00 1.00 H new ATOM 901 N THR A 62 69.158 9.238 0.805 1.00 1.00 N ATOM 902 CA THR A 62 68.369 8.512 -0.231 1.00 1.00 C ATOM 903 C THR A 62 68.840 7.059 -0.322 1.00 1.00 C ATOM 904 O THR A 62 69.764 6.741 -1.045 1.00 1.00 O ATOM 905 CB THR A 62 68.561 9.193 -1.589 1.00 1.00 C ATOM 906 OG1 THR A 62 69.834 8.846 -2.114 1.00 1.00 O ATOM 907 CG2 THR A 62 68.473 10.711 -1.418 1.00 1.00 C ATOM 0 H THR A 62 69.832 9.913 0.443 1.00 1.00 H new ATOM 0 HA THR A 62 67.315 8.532 0.044 1.00 1.00 H new ATOM 0 HB THR A 62 67.782 8.862 -2.276 1.00 1.00 H new ATOM 0 HG1 THR A 62 70.277 8.216 -1.508 1.00 1.00 H new ATOM 0 HG21 THR A 62 68.610 11.195 -2.385 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.495 10.976 -1.015 1.00 1.00 H new ATOM 0 HG23 THR A 62 69.251 11.046 -0.732 1.00 1.00 H new ATOM 915 N ASP A 63 68.208 6.171 0.399 1.00 1.00 N ATOM 916 CA ASP A 63 68.619 4.739 0.341 1.00 1.00 C ATOM 917 C ASP A 63 68.304 4.184 -1.048 1.00 1.00 C ATOM 918 O ASP A 63 68.499 3.016 -1.320 1.00 1.00 O ATOM 919 CB ASP A 63 67.852 3.938 1.396 1.00 1.00 C ATOM 920 CG ASP A 63 66.348 4.089 1.158 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.952 5.116 0.633 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.619 3.174 1.504 1.00 1.00 O ATOM 0 H ASP A 63 67.428 6.375 1.023 1.00 1.00 H new ATOM 0 HA ASP A 63 69.688 4.658 0.537 1.00 1.00 H new ATOM 0 HB2 ASP A 63 68.135 2.887 1.346 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.110 4.291 2.394 1.00 1.00 H new ATOM 927 N ILE A 64 67.820 5.020 -1.929 1.00 1.00 N ATOM 928 CA ILE A 64 67.489 4.561 -3.310 1.00 1.00 C ATOM 929 C ILE A 64 68.234 5.442 -4.317 1.00 1.00 C ATOM 930 O ILE A 64 68.544 5.022 -5.414 1.00 1.00 O ATOM 931 CB ILE A 64 65.975 4.675 -3.537 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.268 3.508 -2.844 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.678 4.631 -5.037 1.00 1.00 C ATOM 934 CD1 ILE A 64 63.777 3.823 -2.707 1.00 1.00 C ATOM 0 H ILE A 64 67.639 6.008 -1.749 1.00 1.00 H new ATOM 0 HA ILE A 64 67.791 3.522 -3.440 1.00 1.00 H new ATOM 0 HB ILE A 64 65.616 5.617 -3.123 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.406 2.592 -3.419 1.00 1.00 H new ATOM 0 HG13 ILE A 64 65.706 3.336 -1.861 1.00 1.00 H new ATOM 0 HG21 ILE A 64 64.603 4.712 -5.198 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.182 5.461 -5.532 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.037 3.689 -5.451 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.273 2.992 -2.213 1.00 1.00 H new ATOM 0 HD12 ILE A 64 63.649 4.728 -2.114 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.345 3.973 -3.696 1.00 1.00 H new ATOM 946 N THR A 65 68.527 6.660 -3.948 1.00 1.00 N ATOM 947 CA THR A 65 69.256 7.567 -4.879 1.00 1.00 C ATOM 948 C THR A 65 68.571 7.554 -6.248 1.00 1.00 C ATOM 949 O THR A 65 69.179 7.813 -7.266 1.00 1.00 O ATOM 950 CB THR A 65 70.704 7.088 -5.018 1.00 1.00 C ATOM 951 OG1 THR A 65 71.368 7.226 -3.770 1.00 1.00 O ATOM 952 CG2 THR A 65 71.422 7.927 -6.076 1.00 1.00 C ATOM 0 H THR A 65 68.293 7.066 -3.042 1.00 1.00 H new ATOM 0 HA THR A 65 69.246 8.583 -4.485 1.00 1.00 H new ATOM 0 HB THR A 65 70.713 6.041 -5.321 1.00 1.00 H new ATOM 0 HG1 THR A 65 70.852 7.823 -3.189 1.00 1.00 H new ATOM 0 HG21 THR A 65 72.452 7.585 -6.174 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.912 7.820 -7.033 1.00 1.00 H new ATOM 0 HG23 THR A 65 71.414 8.975 -5.776 1.00 1.00 H new ATOM 960 N VAL A 66 67.306 7.253 -6.273 1.00 1.00 N ATOM 961 CA VAL A 66 66.561 7.216 -7.565 1.00 1.00 C ATOM 962 C VAL A 66 67.102 6.084 -8.442 1.00 1.00 C ATOM 963 O VAL A 66 66.366 5.459 -9.181 1.00 1.00 O ATOM 964 CB VAL A 66 66.718 8.553 -8.297 1.00 1.00 C ATOM 965 CG1 VAL A 66 65.636 8.678 -9.372 1.00 1.00 C ATOM 966 CG2 VAL A 66 66.574 9.701 -7.296 1.00 1.00 C ATOM 0 H VAL A 66 66.749 7.029 -5.449 1.00 1.00 H new ATOM 0 HA VAL A 66 65.505 7.041 -7.361 1.00 1.00 H new ATOM 0 HB VAL A 66 67.702 8.597 -8.765 1.00 1.00 H new ATOM 0 HG11 VAL A 66 65.748 9.629 -9.892 1.00 1.00 H new ATOM 0 HG12 VAL A 66 65.736 7.860 -10.086 1.00 1.00 H new ATOM 0 HG13 VAL A 66 64.652 8.634 -8.905 1.00 1.00 H new ATOM 0 HG21 VAL A 66 66.686 10.653 -7.815 1.00 1.00 H new ATOM 0 HG22 VAL A 66 65.590 9.655 -6.829 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.344 9.614 -6.529 1.00 1.00 H new ATOM 976 N ILE A 67 68.379 5.809 -8.368 1.00 1.00 N ATOM 977 CA ILE A 67 68.957 4.714 -9.198 1.00 1.00 C ATOM 978 C ILE A 67 69.874 3.847 -8.337 1.00 1.00 C ATOM 979 O ILE A 67 71.055 4.104 -8.211 1.00 1.00 O ATOM 980 CB ILE A 67 69.763 5.309 -10.352 1.00 1.00 C ATOM 981 CG1 ILE A 67 68.830 6.106 -11.266 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.418 4.182 -11.152 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.661 6.910 -12.269 1.00 1.00 C ATOM 0 H ILE A 67 69.045 6.296 -7.768 1.00 1.00 H new ATOM 0 HA ILE A 67 68.147 4.105 -9.598 1.00 1.00 H new ATOM 0 HB ILE A 67 70.535 5.968 -9.954 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.157 5.431 -11.794 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.208 6.776 -10.673 1.00 1.00 H new ATOM 0 HG21 ILE A 67 70.993 4.607 -11.975 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.082 3.612 -10.502 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.647 3.523 -11.550 1.00 1.00 H new ATOM 0 HD11 ILE A 67 68.996 7.478 -12.920 1.00 1.00 H new ATOM 0 HD12 ILE A 67 70.316 7.596 -11.732 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.264 6.229 -12.870 1.00 1.00 H new ATOM 995 N CYS A 68 69.333 2.812 -7.756 1.00 1.00 N ATOM 996 CA CYS A 68 70.155 1.903 -6.908 1.00 1.00 C ATOM 997 C CYS A 68 70.357 0.580 -7.659 1.00 1.00 C ATOM 998 O CYS A 68 69.449 0.085 -8.296 1.00 1.00 O ATOM 999 CB CYS A 68 69.417 1.651 -5.587 1.00 1.00 C ATOM 1000 SG CYS A 68 70.591 1.075 -4.336 1.00 1.00 S ATOM 0 H CYS A 68 68.349 2.555 -7.833 1.00 1.00 H new ATOM 0 HA CYS A 68 71.125 2.352 -6.696 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.931 2.567 -5.250 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.632 0.909 -5.733 1.00 1.00 H new ATOM 0 HG CYS A 68 70.114 0.019 -3.747 1.00 1.00 H new ATOM 1005 N PRO A 69 71.543 0.014 -7.616 1.00 1.00 N ATOM 1006 CA PRO A 69 71.863 -1.249 -8.325 1.00 1.00 C ATOM 1007 C PRO A 69 70.647 -2.152 -8.565 1.00 1.00 C ATOM 1008 O PRO A 69 70.480 -2.695 -9.639 1.00 1.00 O ATOM 1009 CB PRO A 69 72.866 -1.903 -7.384 1.00 1.00 C ATOM 1010 CG PRO A 69 73.619 -0.755 -6.782 1.00 1.00 C ATOM 1011 CD PRO A 69 72.719 0.489 -6.874 1.00 1.00 C ATOM 0 HA PRO A 69 72.238 -1.070 -9.333 1.00 1.00 H new ATOM 0 HB2 PRO A 69 72.364 -2.494 -6.618 1.00 1.00 H new ATOM 0 HB3 PRO A 69 73.533 -2.577 -7.921 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.875 -0.967 -5.744 1.00 1.00 H new ATOM 0 HG3 PRO A 69 74.556 -0.590 -7.314 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.446 0.860 -5.886 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.218 1.306 -7.395 1.00 1.00 H new ATOM 1019 N TRP A 70 69.793 -2.325 -7.593 1.00 1.00 N ATOM 1020 CA TRP A 70 68.608 -3.205 -7.820 1.00 1.00 C ATOM 1021 C TRP A 70 67.669 -2.551 -8.843 1.00 1.00 C ATOM 1022 O TRP A 70 66.478 -2.794 -8.847 1.00 1.00 O ATOM 1023 CB TRP A 70 67.851 -3.458 -6.500 1.00 1.00 C ATOM 1024 CG TRP A 70 68.442 -2.619 -5.413 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.726 -2.683 -4.994 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.797 -1.593 -4.602 1.00 1.00 C ATOM 1027 NE1 TRP A 70 69.912 -1.764 -3.978 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.754 -1.067 -3.699 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.492 -1.074 -4.562 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 68.423 -0.060 -2.789 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.156 -0.063 -3.649 1.00 1.00 C ATOM 1032 CH2 TRP A 70 67.118 0.443 -2.764 1.00 1.00 C ATOM 0 H TRP A 70 69.860 -1.904 -6.666 1.00 1.00 H new ATOM 0 HA TRP A 70 68.956 -4.164 -8.204 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.795 -3.219 -6.624 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.910 -4.513 -6.232 1.00 1.00 H new ATOM 0 HD1 TRP A 70 70.483 -3.344 -5.389 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.798 -1.619 -3.493 1.00 1.00 H new ATOM 0 HE3 TRP A 70 65.742 -1.456 -5.239 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 69.169 0.327 -2.110 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 65.149 0.328 -3.628 1.00 1.00 H new ATOM 0 HH2 TRP A 70 66.852 1.221 -2.063 1.00 1.00 H new ATOM 1043 N GLU A 71 68.192 -1.730 -9.718 1.00 1.00 N ATOM 1044 CA GLU A 71 67.322 -1.077 -10.739 1.00 1.00 C ATOM 1045 C GLU A 71 68.087 -0.957 -12.060 1.00 1.00 C ATOM 1046 O GLU A 71 67.775 -1.619 -13.030 1.00 1.00 O ATOM 1047 CB GLU A 71 66.918 0.317 -10.252 1.00 1.00 C ATOM 1048 CG GLU A 71 66.036 0.188 -9.008 1.00 1.00 C ATOM 1049 CD GLU A 71 65.538 1.572 -8.589 1.00 1.00 C ATOM 1050 OE1 GLU A 71 65.353 2.403 -9.462 1.00 1.00 O ATOM 1051 OE2 GLU A 71 65.351 1.777 -7.401 1.00 1.00 O ATOM 0 H GLU A 71 69.181 -1.485 -9.769 1.00 1.00 H new ATOM 0 HA GLU A 71 66.427 -1.680 -10.892 1.00 1.00 H new ATOM 0 HB2 GLU A 71 67.806 0.905 -10.021 1.00 1.00 H new ATOM 0 HB3 GLU A 71 66.381 0.847 -11.038 1.00 1.00 H new ATOM 0 HG2 GLU A 71 65.190 -0.467 -9.216 1.00 1.00 H new ATOM 0 HG3 GLU A 71 66.600 -0.268 -8.195 1.00 1.00 H new ATOM 1058 N ALA A 72 69.083 -0.115 -12.107 1.00 1.00 N ATOM 1059 CA ALA A 72 69.862 0.049 -13.368 1.00 1.00 C ATOM 1060 C ALA A 72 70.840 -1.118 -13.543 1.00 1.00 C ATOM 1061 O ALA A 72 70.565 -2.074 -14.241 1.00 1.00 O ATOM 1062 CB ALA A 72 70.645 1.362 -13.312 1.00 1.00 C ATOM 0 H ALA A 72 69.391 0.466 -11.328 1.00 1.00 H new ATOM 0 HA ALA A 72 69.172 0.063 -14.212 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.216 1.485 -14.233 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.951 2.195 -13.201 1.00 1.00 H new ATOM 0 HB3 ALA A 72 71.327 1.343 -12.462 1.00 1.00 H new ATOM 1068 N CYS A 73 71.989 -1.037 -12.927 1.00 1.00 N ATOM 1069 CA CYS A 73 72.998 -2.126 -13.068 1.00 1.00 C ATOM 1070 C CYS A 73 72.383 -3.465 -12.651 1.00 1.00 C ATOM 1071 O CYS A 73 72.302 -4.389 -13.434 1.00 1.00 O ATOM 1072 CB CYS A 73 74.203 -1.821 -12.178 1.00 1.00 C ATOM 1073 SG CYS A 73 74.933 -0.241 -12.673 1.00 1.00 S ATOM 0 H CYS A 73 72.273 -0.260 -12.330 1.00 1.00 H new ATOM 0 HA CYS A 73 73.316 -2.187 -14.109 1.00 1.00 H new ATOM 0 HB2 CYS A 73 73.896 -1.780 -11.133 1.00 1.00 H new ATOM 0 HB3 CYS A 73 74.942 -2.618 -12.262 1.00 1.00 H new ATOM 0 HG CYS A 73 75.956 0.020 -11.915 1.00 1.00 H new ATOM 1078 N ASN A 74 71.959 -3.582 -11.421 1.00 1.00 N ATOM 1079 CA ASN A 74 71.358 -4.865 -10.953 1.00 1.00 C ATOM 1080 C ASN A 74 72.277 -6.034 -11.328 1.00 1.00 C ATOM 1081 O ASN A 74 71.867 -7.178 -11.339 1.00 1.00 O ATOM 1082 CB ASN A 74 69.977 -5.053 -11.598 1.00 1.00 C ATOM 1083 CG ASN A 74 70.140 -5.636 -13.003 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.920 -4.877 -14.041 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 70.472 -6.795 -13.157 1.00 1.00 N flip ATOM 0 H ASN A 74 72.003 -2.843 -10.719 1.00 1.00 H new ATOM 0 HA ASN A 74 71.244 -4.837 -9.869 1.00 1.00 H new ATOM 0 HB2 ASN A 74 69.367 -5.718 -10.986 1.00 1.00 H new ATOM 0 HB3 ASN A 74 69.455 -4.097 -11.648 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.644 -7.388 -12.345 1.00 1.00 H new ATOM 0 HD22 ASN A 74 70.579 -7.174 -14.098 1.00 1.00 H new ATOM 1092 N HIS A 75 73.517 -5.756 -11.633 1.00 1.00 N ATOM 1093 CA HIS A 75 74.463 -6.850 -12.005 1.00 1.00 C ATOM 1094 C HIS A 75 75.322 -7.217 -10.791 1.00 1.00 C ATOM 1095 O HIS A 75 76.405 -7.751 -10.922 1.00 1.00 O ATOM 1096 CB HIS A 75 75.369 -6.371 -13.142 1.00 1.00 C ATOM 1097 CG HIS A 75 76.324 -5.333 -12.620 1.00 1.00 C ATOM 1098 ND1 HIS A 75 76.340 -4.603 -11.456 1.00 1.00 N flip ATOM 1099 CD2 HIS A 75 77.444 -4.934 -13.334 1.00 1.00 C flip ATOM 1100 CE1 HIS A 75 77.452 -3.766 -11.450 1.00 1.00 C flip ATOM 1101 NE2 HIS A 75 78.083 -4.004 -12.602 1.00 1.00 N flip ATOM 0 H HIS A 75 73.916 -4.818 -11.641 1.00 1.00 H new ATOM 0 HA HIS A 75 73.899 -7.725 -12.329 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.922 -7.212 -13.559 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.767 -5.953 -13.949 1.00 1.00 H new ATOM 0 HD2 HIS A 75 77.748 -5.303 -14.302 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.743 -3.071 -10.677 1.00 1.00 H new ATOM 0 HE2 HIS A 75 78.943 -3.538 -12.891 1.00 1.00 H new ATOM 1110 N CYS A 76 74.844 -6.930 -9.611 1.00 1.00 N ATOM 1111 CA CYS A 76 75.621 -7.253 -8.382 1.00 1.00 C ATOM 1112 C CYS A 76 75.115 -8.573 -7.799 1.00 1.00 C ATOM 1113 O CYS A 76 74.056 -8.635 -7.206 1.00 1.00 O ATOM 1114 CB CYS A 76 75.433 -6.133 -7.356 1.00 1.00 C ATOM 1115 SG CYS A 76 76.569 -6.383 -5.969 1.00 1.00 S ATOM 0 H CYS A 76 73.942 -6.483 -9.445 1.00 1.00 H new ATOM 0 HA CYS A 76 76.679 -7.346 -8.628 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.619 -5.165 -7.821 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.403 -6.123 -6.999 1.00 1.00 H new ATOM 0 HG CYS A 76 76.409 -5.430 -5.100 1.00 1.00 H new ATOM 1120 N GLU A 77 75.858 -9.629 -7.970 1.00 1.00 N ATOM 1121 CA GLU A 77 75.411 -10.945 -7.432 1.00 1.00 C ATOM 1122 C GLU A 77 75.037 -10.791 -5.957 1.00 1.00 C ATOM 1123 O GLU A 77 75.743 -10.170 -5.188 1.00 1.00 O ATOM 1124 CB GLU A 77 76.540 -11.970 -7.569 1.00 1.00 C ATOM 1125 CG GLU A 77 75.999 -13.368 -7.263 1.00 1.00 C ATOM 1126 CD GLU A 77 77.089 -14.408 -7.532 1.00 1.00 C ATOM 1127 OE1 GLU A 77 78.215 -14.007 -7.776 1.00 1.00 O ATOM 1128 OE2 GLU A 77 76.779 -15.587 -7.489 1.00 1.00 O ATOM 0 H GLU A 77 76.754 -9.639 -8.458 1.00 1.00 H new ATOM 0 HA GLU A 77 74.543 -11.289 -7.995 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.952 -11.941 -8.578 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.353 -11.725 -6.885 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.676 -13.425 -6.224 1.00 1.00 H new ATOM 0 HG3 GLU A 77 75.125 -13.574 -7.880 1.00 1.00 H new ATOM 1135 N LEU A 78 73.927 -11.350 -5.560 1.00 1.00 N ATOM 1136 CA LEU A 78 73.496 -11.236 -4.138 1.00 1.00 C ATOM 1137 C LEU A 78 74.607 -11.758 -3.220 1.00 1.00 C ATOM 1138 O LEU A 78 75.752 -11.859 -3.613 1.00 1.00 O ATOM 1139 CB LEU A 78 72.217 -12.056 -3.930 1.00 1.00 C ATOM 1140 CG LEU A 78 71.009 -11.250 -4.410 1.00 1.00 C ATOM 1141 CD1 LEU A 78 69.896 -12.206 -4.842 1.00 1.00 C ATOM 1142 CD2 LEU A 78 70.503 -10.363 -3.270 1.00 1.00 C ATOM 0 H LEU A 78 73.298 -11.882 -6.161 1.00 1.00 H new ATOM 0 HA LEU A 78 73.299 -10.191 -3.897 1.00 1.00 H new ATOM 0 HB2 LEU A 78 72.282 -12.996 -4.479 1.00 1.00 H new ATOM 0 HB3 LEU A 78 72.103 -12.310 -2.876 1.00 1.00 H new ATOM 0 HG LEU A 78 71.301 -10.627 -5.255 1.00 1.00 H new ATOM 0 HD11 LEU A 78 69.035 -11.631 -5.184 1.00 1.00 H new ATOM 0 HD12 LEU A 78 70.255 -12.839 -5.653 1.00 1.00 H new ATOM 0 HD13 LEU A 78 69.604 -12.829 -3.997 1.00 1.00 H new ATOM 0 HD21 LEU A 78 69.642 -9.788 -3.611 1.00 1.00 H new ATOM 0 HD22 LEU A 78 70.211 -10.987 -2.425 1.00 1.00 H new ATOM 0 HD23 LEU A 78 71.295 -9.681 -2.961 1.00 1.00 H new