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 73 CYS SG : rot 55:sc= 0.118 USER MOD Set 1.2: A 76 CYS SG : rot 13:sc= 0.548 USER MOD Set 2.1: A 65 THR OG1 : rot -85:sc= 0.825 USER MOD Set 2.2: A 68 CYS SG : rot -170:sc= -7.25! USER MOD Single : A 60 CYS SG : rot 12:sc= 0.526 USER MOD Single : A 62 THR OG1 : rot -101:sc= -0.542! USER MOD Single : A 74 ASN : amide:sc= -6.16! C(o=-6.2!,f=-10!) USER MOD Single : A 75 HIS : no HD1:sc= -0.0117 X(o=-0.012,f=-0.0045) USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 79.432 1.724 10.889 1.00 1.00 N ATOM 878 CA GLY A 59 78.375 2.715 11.245 1.00 1.00 C ATOM 879 C GLY A 59 77.002 2.114 10.945 1.00 1.00 C ATOM 880 O GLY A 59 75.981 2.618 11.371 1.00 1.00 O ATOM 0 HA2 GLY A 59 78.447 2.979 12.300 1.00 1.00 H new ATOM 0 HA3 GLY A 59 78.515 3.634 10.676 1.00 1.00 H new ATOM 884 N CYS A 60 76.974 1.035 10.214 1.00 1.00 N ATOM 885 CA CYS A 60 75.676 0.384 9.878 1.00 1.00 C ATOM 886 C CYS A 60 75.878 -1.131 9.823 1.00 1.00 C ATOM 887 O CYS A 60 75.708 -1.754 8.795 1.00 1.00 O ATOM 888 CB CYS A 60 75.192 0.887 8.517 1.00 1.00 C ATOM 889 SG CYS A 60 74.546 2.569 8.691 1.00 1.00 S ATOM 0 H CYS A 60 77.799 0.573 9.832 1.00 1.00 H new ATOM 0 HA CYS A 60 74.932 0.628 10.637 1.00 1.00 H new ATOM 0 HB2 CYS A 60 76.012 0.873 7.799 1.00 1.00 H new ATOM 0 HB3 CYS A 60 74.417 0.227 8.128 1.00 1.00 H new ATOM 0 HG CYS A 60 74.867 3.039 9.860 1.00 1.00 H new ATOM 894 N GLY A 61 76.256 -1.723 10.924 1.00 1.00 N ATOM 895 CA GLY A 61 76.492 -3.196 10.946 1.00 1.00 C ATOM 896 C GLY A 61 77.976 -3.455 10.726 1.00 1.00 C ATOM 897 O GLY A 61 78.765 -3.408 11.645 1.00 1.00 O ATOM 0 H GLY A 61 76.412 -1.248 11.813 1.00 1.00 H new ATOM 0 HA2 GLY A 61 76.172 -3.616 11.900 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.904 -3.685 10.169 1.00 1.00 H new ATOM 901 N THR A 62 78.354 -3.721 9.504 1.00 1.00 N ATOM 902 CA THR A 62 79.787 -3.980 9.187 1.00 1.00 C ATOM 903 C THR A 62 79.869 -4.671 7.817 1.00 1.00 C ATOM 904 O THR A 62 79.256 -4.242 6.860 1.00 1.00 O ATOM 905 CB THR A 62 80.421 -4.868 10.284 1.00 1.00 C ATOM 906 OG1 THR A 62 79.394 -5.532 11.006 1.00 1.00 O ATOM 907 CG2 THR A 62 81.237 -3.996 11.240 1.00 1.00 C ATOM 0 H THR A 62 77.723 -3.770 8.704 1.00 1.00 H new ATOM 0 HA THR A 62 80.338 -3.040 9.154 1.00 1.00 H new ATOM 0 HB THR A 62 81.075 -5.606 9.821 1.00 1.00 H new ATOM 0 HG1 THR A 62 79.240 -5.069 11.856 1.00 1.00 H new ATOM 0 HG21 THR A 62 81.683 -4.622 12.013 1.00 1.00 H new ATOM 0 HG22 THR A 62 82.025 -3.487 10.685 1.00 1.00 H new ATOM 0 HG23 THR A 62 80.585 -3.256 11.704 1.00 1.00 H new ATOM 915 N ASP A 63 80.624 -5.725 7.715 1.00 1.00 N ATOM 916 CA ASP A 63 80.753 -6.437 6.412 1.00 1.00 C ATOM 917 C ASP A 63 79.455 -7.180 6.087 1.00 1.00 C ATOM 918 O ASP A 63 79.473 -8.224 5.465 1.00 1.00 O ATOM 919 CB ASP A 63 81.907 -7.439 6.495 1.00 1.00 C ATOM 920 CG ASP A 63 81.732 -8.317 7.735 1.00 1.00 C ATOM 921 OD1 ASP A 63 81.950 -7.817 8.827 1.00 1.00 O ATOM 922 OD2 ASP A 63 81.384 -9.475 7.573 1.00 1.00 O ATOM 0 H ASP A 63 81.162 -6.129 8.482 1.00 1.00 H new ATOM 0 HA ASP A 63 80.951 -5.709 5.625 1.00 1.00 H new ATOM 0 HB2 ASP A 63 81.930 -8.058 5.598 1.00 1.00 H new ATOM 0 HB3 ASP A 63 82.859 -6.910 6.542 1.00 1.00 H new ATOM 927 N ILE A 64 78.329 -6.665 6.500 1.00 1.00 N ATOM 928 CA ILE A 64 77.049 -7.371 6.200 1.00 1.00 C ATOM 929 C ILE A 64 75.867 -6.412 6.320 1.00 1.00 C ATOM 930 O ILE A 64 74.838 -6.617 5.708 1.00 1.00 O ATOM 931 CB ILE A 64 76.855 -8.515 7.190 1.00 1.00 C ATOM 932 CG1 ILE A 64 75.479 -9.148 6.973 1.00 1.00 C ATOM 933 CG2 ILE A 64 76.947 -7.976 8.619 1.00 1.00 C ATOM 934 CD1 ILE A 64 75.410 -10.486 7.710 1.00 1.00 C ATOM 0 H ILE A 64 78.239 -5.796 7.026 1.00 1.00 H new ATOM 0 HA ILE A 64 77.097 -7.756 5.181 1.00 1.00 H new ATOM 0 HB ILE A 64 77.630 -9.265 7.034 1.00 1.00 H new ATOM 0 HG12 ILE A 64 74.698 -8.480 7.337 1.00 1.00 H new ATOM 0 HG13 ILE A 64 75.300 -9.298 5.908 1.00 1.00 H new ATOM 0 HG21 ILE A 64 76.808 -8.794 9.326 1.00 1.00 H new ATOM 0 HG22 ILE A 64 77.926 -7.524 8.775 1.00 1.00 H new ATOM 0 HG23 ILE A 64 76.172 -7.226 8.775 1.00 1.00 H new ATOM 0 HD11 ILE A 64 74.430 -10.937 7.555 1.00 1.00 H new ATOM 0 HD12 ILE A 64 76.181 -11.154 7.325 1.00 1.00 H new ATOM 0 HD13 ILE A 64 75.570 -10.323 8.776 1.00 1.00 H new ATOM 946 N THR A 65 75.990 -5.378 7.110 1.00 1.00 N ATOM 947 CA THR A 65 74.844 -4.433 7.269 1.00 1.00 C ATOM 948 C THR A 65 73.571 -5.263 7.343 1.00 1.00 C ATOM 949 O THR A 65 72.513 -4.858 6.906 1.00 1.00 O ATOM 950 CB THR A 65 74.783 -3.493 6.068 1.00 1.00 C ATOM 951 OG1 THR A 65 74.341 -4.214 4.927 1.00 1.00 O ATOM 952 CG2 THR A 65 76.172 -2.912 5.801 1.00 1.00 C ATOM 0 H THR A 65 76.826 -5.148 7.648 1.00 1.00 H new ATOM 0 HA THR A 65 74.961 -3.832 8.171 1.00 1.00 H new ATOM 0 HB THR A 65 74.087 -2.681 6.277 1.00 1.00 H new ATOM 0 HG1 THR A 65 75.106 -4.658 4.504 1.00 1.00 H new ATOM 0 HG21 THR A 65 76.127 -2.241 4.943 1.00 1.00 H new ATOM 0 HG22 THR A 65 76.509 -2.359 6.677 1.00 1.00 H new ATOM 0 HG23 THR A 65 76.871 -3.722 5.592 1.00 1.00 H new ATOM 960 N VAL A 66 73.702 -6.447 7.868 1.00 1.00 N ATOM 961 CA VAL A 66 72.547 -7.380 7.963 1.00 1.00 C ATOM 962 C VAL A 66 72.264 -7.923 6.563 1.00 1.00 C ATOM 963 O VAL A 66 71.996 -9.093 6.376 1.00 1.00 O ATOM 964 CB VAL A 66 71.309 -6.651 8.504 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.294 -7.676 9.013 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.723 -5.731 9.654 1.00 1.00 C ATOM 0 H VAL A 66 74.577 -6.814 8.242 1.00 1.00 H new ATOM 0 HA VAL A 66 72.782 -8.195 8.648 1.00 1.00 H new ATOM 0 HB VAL A 66 70.859 -6.059 7.707 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.415 -7.158 9.397 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.999 -8.333 8.195 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.743 -8.268 9.810 1.00 1.00 H new ATOM 0 HG21 VAL A 66 70.845 -5.213 10.039 1.00 1.00 H new ATOM 0 HG22 VAL A 66 72.173 -6.324 10.450 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.447 -5.000 9.293 1.00 1.00 H new ATOM 976 N ILE A 67 72.341 -7.072 5.577 1.00 1.00 N ATOM 977 CA ILE A 67 72.100 -7.511 4.172 1.00 1.00 C ATOM 978 C ILE A 67 73.089 -6.818 3.230 1.00 1.00 C ATOM 979 O ILE A 67 72.948 -5.648 2.934 1.00 1.00 O ATOM 980 CB ILE A 67 70.673 -7.160 3.753 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.691 -7.684 4.803 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.364 -7.805 2.401 1.00 1.00 C ATOM 983 CD1 ILE A 67 68.260 -7.361 4.371 1.00 1.00 C ATOM 0 H ILE A 67 72.563 -6.082 5.685 1.00 1.00 H new ATOM 0 HA ILE A 67 72.240 -8.590 4.114 1.00 1.00 H new ATOM 0 HB ILE A 67 70.575 -6.078 3.670 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.811 -8.761 4.923 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.901 -7.230 5.771 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.346 -7.554 2.102 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.064 -7.433 1.652 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.462 -8.887 2.483 1.00 1.00 H new ATOM 0 HD11 ILE A 67 67.561 -7.735 5.119 1.00 1.00 H new ATOM 0 HD12 ILE A 67 68.144 -6.282 4.273 1.00 1.00 H new ATOM 0 HD13 ILE A 67 68.053 -7.836 3.412 1.00 1.00 H new ATOM 995 N CYS A 68 74.072 -7.522 2.739 1.00 1.00 N ATOM 996 CA CYS A 68 75.046 -6.893 1.798 1.00 1.00 C ATOM 997 C CYS A 68 74.938 -7.585 0.433 1.00 1.00 C ATOM 998 O CYS A 68 74.560 -8.735 0.344 1.00 1.00 O ATOM 999 CB CYS A 68 76.466 -7.054 2.351 1.00 1.00 C ATOM 1000 SG CYS A 68 76.750 -5.831 3.655 1.00 1.00 S ATOM 0 H CYS A 68 74.244 -8.505 2.948 1.00 1.00 H new ATOM 0 HA CYS A 68 74.824 -5.831 1.688 1.00 1.00 H new ATOM 0 HB2 CYS A 68 76.601 -8.061 2.746 1.00 1.00 H new ATOM 0 HB3 CYS A 68 77.196 -6.925 1.552 1.00 1.00 H new ATOM 0 HG CYS A 68 78.009 -5.825 3.978 1.00 1.00 H new ATOM 1005 N PRO A 69 75.247 -6.890 -0.633 1.00 1.00 N ATOM 1006 CA PRO A 69 75.165 -7.445 -2.009 1.00 1.00 C ATOM 1007 C PRO A 69 75.585 -8.918 -2.079 1.00 1.00 C ATOM 1008 O PRO A 69 74.862 -9.754 -2.584 1.00 1.00 O ATOM 1009 CB PRO A 69 76.127 -6.571 -2.829 1.00 1.00 C ATOM 1010 CG PRO A 69 76.479 -5.389 -1.976 1.00 1.00 C ATOM 1011 CD PRO A 69 75.714 -5.500 -0.652 1.00 1.00 C ATOM 0 HA PRO A 69 74.141 -7.425 -2.381 1.00 1.00 H new ATOM 0 HB2 PRO A 69 77.022 -7.132 -3.100 1.00 1.00 H new ATOM 0 HB3 PRO A 69 75.658 -6.250 -3.759 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.553 -5.361 -1.792 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.219 -4.462 -2.487 1.00 1.00 H new ATOM 0 HD2 PRO A 69 76.357 -5.282 0.201 1.00 1.00 H new ATOM 0 HD3 PRO A 69 74.881 -4.798 -0.611 1.00 1.00 H new ATOM 1019 N TRP A 70 76.750 -9.242 -1.589 1.00 1.00 N ATOM 1020 CA TRP A 70 77.210 -10.659 -1.646 1.00 1.00 C ATOM 1021 C TRP A 70 76.320 -11.538 -0.762 1.00 1.00 C ATOM 1022 O TRP A 70 76.737 -12.579 -0.294 1.00 1.00 O ATOM 1023 CB TRP A 70 78.662 -10.751 -1.167 1.00 1.00 C ATOM 1024 CG TRP A 70 78.864 -9.834 -0.004 1.00 1.00 C ATOM 1025 CD1 TRP A 70 78.212 -9.923 1.178 1.00 1.00 C ATOM 1026 CD2 TRP A 70 79.766 -8.694 0.111 1.00 1.00 C ATOM 1027 NE1 TRP A 70 78.654 -8.912 2.011 1.00 1.00 N ATOM 1028 CE2 TRP A 70 79.612 -8.127 1.400 1.00 1.00 C ATOM 1029 CE3 TRP A 70 80.691 -8.103 -0.767 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 80.352 -7.012 1.801 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 81.436 -6.984 -0.367 1.00 1.00 C ATOM 1032 CH2 TRP A 70 81.268 -6.439 0.913 1.00 1.00 C ATOM 0 H TRP A 70 77.402 -8.590 -1.153 1.00 1.00 H new ATOM 0 HA TRP A 70 77.145 -11.010 -2.676 1.00 1.00 H new ATOM 0 HB2 TRP A 70 78.897 -11.776 -0.880 1.00 1.00 H new ATOM 0 HB3 TRP A 70 79.341 -10.483 -1.977 1.00 1.00 H new ATOM 0 HD1 TRP A 70 77.467 -10.663 1.430 1.00 1.00 H new ATOM 0 HE1 TRP A 70 78.314 -8.764 2.961 1.00 1.00 H new ATOM 0 HE3 TRP A 70 80.829 -8.513 -1.756 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 80.218 -6.596 2.789 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 82.144 -6.539 -1.050 1.00 1.00 H new ATOM 0 HH2 TRP A 70 81.845 -5.577 1.214 1.00 1.00 H new ATOM 1043 N GLU A 71 75.096 -11.138 -0.534 1.00 1.00 N ATOM 1044 CA GLU A 71 74.190 -11.964 0.312 1.00 1.00 C ATOM 1045 C GLU A 71 72.762 -11.860 -0.240 1.00 1.00 C ATOM 1046 O GLU A 71 72.120 -12.856 -0.507 1.00 1.00 O ATOM 1047 CB GLU A 71 74.267 -11.465 1.769 1.00 1.00 C ATOM 1048 CG GLU A 71 72.886 -11.554 2.421 1.00 1.00 C ATOM 1049 CD GLU A 71 72.322 -12.963 2.232 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.975 -13.903 2.655 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.246 -13.079 1.668 1.00 1.00 O ATOM 0 H GLU A 71 74.687 -10.277 -0.897 1.00 1.00 H new ATOM 0 HA GLU A 71 74.492 -13.011 0.293 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.984 -12.064 2.331 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.624 -10.436 1.792 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.958 -11.319 3.483 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.214 -10.819 1.977 1.00 1.00 H new ATOM 1058 N ALA A 72 72.258 -10.668 -0.418 1.00 1.00 N ATOM 1059 CA ALA A 72 70.874 -10.522 -0.957 1.00 1.00 C ATOM 1060 C ALA A 72 70.881 -10.752 -2.473 1.00 1.00 C ATOM 1061 O ALA A 72 70.817 -11.871 -2.942 1.00 1.00 O ATOM 1062 CB ALA A 72 70.348 -9.116 -0.652 1.00 1.00 C ATOM 0 H ALA A 72 72.742 -9.793 -0.215 1.00 1.00 H new ATOM 0 HA ALA A 72 70.226 -11.260 -0.485 1.00 1.00 H new ATOM 0 HB1 ALA A 72 69.337 -9.012 -1.047 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.334 -8.959 0.426 1.00 1.00 H new ATOM 0 HB3 ALA A 72 70.998 -8.375 -1.119 1.00 1.00 H new ATOM 1068 N CYS A 73 70.947 -9.697 -3.241 1.00 1.00 N ATOM 1069 CA CYS A 73 70.945 -9.848 -4.724 1.00 1.00 C ATOM 1070 C CYS A 73 72.337 -10.269 -5.201 1.00 1.00 C ATOM 1071 O CYS A 73 72.760 -9.921 -6.285 1.00 1.00 O ATOM 1072 CB CYS A 73 70.565 -8.515 -5.374 1.00 1.00 C ATOM 1073 SG CYS A 73 71.971 -7.378 -5.288 1.00 1.00 S ATOM 0 H CYS A 73 71.002 -8.736 -2.904 1.00 1.00 H new ATOM 0 HA CYS A 73 70.220 -10.611 -5.007 1.00 1.00 H new ATOM 0 HB2 CYS A 73 70.276 -8.674 -6.413 1.00 1.00 H new ATOM 0 HB3 CYS A 73 69.703 -8.083 -4.866 1.00 1.00 H new ATOM 0 HG CYS A 73 73.016 -7.939 -5.821 1.00 1.00 H new ATOM 1078 N ASN A 74 73.051 -11.015 -4.400 1.00 1.00 N ATOM 1079 CA ASN A 74 74.417 -11.465 -4.805 1.00 1.00 C ATOM 1080 C ASN A 74 75.154 -10.329 -5.522 1.00 1.00 C ATOM 1081 O ASN A 74 75.174 -9.203 -5.066 1.00 1.00 O ATOM 1082 CB ASN A 74 74.298 -12.668 -5.745 1.00 1.00 C ATOM 1083 CG ASN A 74 73.501 -12.268 -6.988 1.00 1.00 C ATOM 1084 OD1 ASN A 74 74.065 -11.826 -7.969 1.00 1.00 O ATOM 1085 ND2 ASN A 74 72.203 -12.406 -6.988 1.00 1.00 N ATOM 0 H ASN A 74 72.747 -11.333 -3.480 1.00 1.00 H new ATOM 0 HA ASN A 74 74.978 -11.747 -3.914 1.00 1.00 H new ATOM 0 HB2 ASN A 74 75.290 -13.018 -6.033 1.00 1.00 H new ATOM 0 HB3 ASN A 74 73.804 -13.495 -5.234 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.662 -12.143 -7.812 1.00 1.00 H new ATOM 0 HD22 ASN A 74 71.730 -12.777 -6.164 1.00 1.00 H new ATOM 1092 N HIS A 75 75.759 -10.618 -6.643 1.00 1.00 N ATOM 1093 CA HIS A 75 76.496 -9.560 -7.394 1.00 1.00 C ATOM 1094 C HIS A 75 75.529 -8.837 -8.336 1.00 1.00 C ATOM 1095 O HIS A 75 74.328 -8.882 -8.162 1.00 1.00 O ATOM 1096 CB HIS A 75 77.615 -10.206 -8.217 1.00 1.00 C ATOM 1097 CG HIS A 75 78.740 -10.610 -7.304 1.00 1.00 C ATOM 1098 ND1 HIS A 75 79.151 -11.929 -7.176 1.00 1.00 N ATOM 1099 CD2 HIS A 75 79.550 -9.881 -6.467 1.00 1.00 C ATOM 1100 CE1 HIS A 75 80.165 -11.955 -6.294 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.447 -10.735 -5.833 1.00 1.00 N ATOM 0 H HIS A 75 75.775 -11.543 -7.072 1.00 1.00 H new ATOM 0 HA HIS A 75 76.924 -8.846 -6.690 1.00 1.00 H new ATOM 0 HB2 HIS A 75 77.233 -11.078 -8.749 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.977 -9.506 -8.970 1.00 1.00 H new ATOM 0 HD2 HIS A 75 79.498 -8.812 -6.324 1.00 1.00 H new ATOM 0 HE1 HIS A 75 80.687 -12.852 -5.995 1.00 1.00 H new ATOM 0 HE2 HIS A 75 81.168 -10.482 -5.158 1.00 1.00 H new ATOM 1110 N CYS A 76 76.046 -8.173 -9.335 1.00 1.00 N ATOM 1111 CA CYS A 76 75.163 -7.450 -10.293 1.00 1.00 C ATOM 1112 C CYS A 76 75.783 -7.499 -11.690 1.00 1.00 C ATOM 1113 O CYS A 76 76.921 -7.123 -11.886 1.00 1.00 O ATOM 1114 CB CYS A 76 75.020 -5.991 -9.854 1.00 1.00 C ATOM 1115 SG CYS A 76 73.923 -5.898 -8.417 1.00 1.00 S ATOM 0 H CYS A 76 77.045 -8.101 -9.529 1.00 1.00 H new ATOM 0 HA CYS A 76 74.181 -7.923 -10.311 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.997 -5.577 -9.606 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.618 -5.392 -10.671 1.00 1.00 H new ATOM 0 HG CYS A 76 73.735 -7.091 -7.937 1.00 1.00 H new ATOM 1120 N GLU A 77 75.047 -7.958 -12.663 1.00 1.00 N ATOM 1121 CA GLU A 77 75.603 -8.026 -14.043 1.00 1.00 C ATOM 1122 C GLU A 77 75.728 -6.611 -14.614 1.00 1.00 C ATOM 1123 O GLU A 77 76.664 -5.895 -14.321 1.00 1.00 O ATOM 1124 CB GLU A 77 74.670 -8.857 -14.927 1.00 1.00 C ATOM 1125 CG GLU A 77 74.720 -10.321 -14.487 1.00 1.00 C ATOM 1126 CD GLU A 77 73.638 -11.113 -15.222 1.00 1.00 C ATOM 1127 OE1 GLU A 77 73.680 -11.145 -16.441 1.00 1.00 O ATOM 1128 OE2 GLU A 77 72.785 -11.675 -14.554 1.00 1.00 O ATOM 0 H GLU A 77 74.087 -8.288 -12.563 1.00 1.00 H new ATOM 0 HA GLU A 77 76.588 -8.493 -14.017 1.00 1.00 H new ATOM 0 HB2 GLU A 77 73.650 -8.479 -14.854 1.00 1.00 H new ATOM 0 HB3 GLU A 77 74.968 -8.770 -15.972 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.702 -10.742 -14.701 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.570 -10.393 -13.410 1.00 1.00 H new ATOM 1135 N LEU A 78 74.791 -6.202 -15.426 1.00 1.00 N ATOM 1136 CA LEU A 78 74.858 -4.834 -16.014 1.00 1.00 C ATOM 1137 C LEU A 78 74.120 -3.851 -15.101 1.00 1.00 C ATOM 1138 O LEU A 78 73.481 -4.239 -14.143 1.00 1.00 O ATOM 1139 CB LEU A 78 74.203 -4.845 -17.400 1.00 1.00 C ATOM 1140 CG LEU A 78 75.239 -5.241 -18.453 1.00 1.00 C ATOM 1141 CD1 LEU A 78 74.538 -5.932 -19.625 1.00 1.00 C ATOM 1142 CD2 LEU A 78 75.957 -3.988 -18.958 1.00 1.00 C ATOM 0 H LEU A 78 73.982 -6.756 -15.707 1.00 1.00 H new ATOM 0 HA LEU A 78 75.899 -4.525 -16.109 1.00 1.00 H new ATOM 0 HB2 LEU A 78 73.369 -5.547 -17.414 1.00 1.00 H new ATOM 0 HB3 LEU A 78 73.795 -3.860 -17.629 1.00 1.00 H new ATOM 0 HG LEU A 78 75.964 -5.923 -18.009 1.00 1.00 H new ATOM 0 HD11 LEU A 78 75.276 -6.214 -20.375 1.00 1.00 H new ATOM 0 HD12 LEU A 78 74.025 -6.825 -19.267 1.00 1.00 H new ATOM 0 HD13 LEU A 78 73.813 -5.250 -20.068 1.00 1.00 H new ATOM 0 HD21 LEU A 78 76.696 -4.269 -19.709 1.00 1.00 H new ATOM 0 HD22 LEU A 78 75.231 -3.306 -19.401 1.00 1.00 H new ATOM 0 HD23 LEU A 78 76.457 -3.494 -18.125 1.00 1.00 H new