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 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -24:sc= 0.422 USER MOD Single : A 65 THR OG1 : rot 99:sc= -0.121! USER MOD Single : A 68 CYS SG : rot 180:sc= -1.84 USER MOD Single : A 73 CYS SG : rot 180:sc= 0.213 USER MOD Single : A 74 ASN : amide:sc= -1.23! C(o=-1.2!,f=-5.8!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.0039) USER MOD Single : A 76 CYS SG : rot 180:sc= 0.191 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 73.875 10.599 -3.834 1.00 1.00 N ATOM 878 CA GLY A 59 72.502 11.075 -3.498 1.00 1.00 C ATOM 879 C GLY A 59 71.579 10.844 -4.695 1.00 1.00 C ATOM 880 O GLY A 59 71.235 11.762 -5.413 1.00 1.00 O ATOM 0 HA2 GLY A 59 72.124 10.543 -2.625 1.00 1.00 H new ATOM 0 HA3 GLY A 59 72.525 12.134 -3.241 1.00 1.00 H new ATOM 884 N CYS A 60 71.179 9.622 -4.919 1.00 1.00 N ATOM 885 CA CYS A 60 70.284 9.326 -6.073 1.00 1.00 C ATOM 886 C CYS A 60 68.825 9.517 -5.652 1.00 1.00 C ATOM 887 O CYS A 60 68.227 10.543 -5.906 1.00 1.00 O ATOM 888 CB CYS A 60 70.502 7.881 -6.525 1.00 1.00 C ATOM 889 SG CYS A 60 72.123 7.735 -7.317 1.00 1.00 S ATOM 0 H CYS A 60 71.434 8.814 -4.351 1.00 1.00 H new ATOM 0 HA CYS A 60 70.513 10.004 -6.895 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.441 7.208 -5.670 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.717 7.584 -7.221 1.00 1.00 H new ATOM 0 HG CYS A 60 72.310 6.507 -7.699 1.00 1.00 H new ATOM 894 N GLY A 61 68.248 8.539 -5.012 1.00 1.00 N ATOM 895 CA GLY A 61 66.828 8.671 -4.576 1.00 1.00 C ATOM 896 C GLY A 61 66.748 9.659 -3.412 1.00 1.00 C ATOM 897 O GLY A 61 65.681 9.984 -2.930 1.00 1.00 O ATOM 0 H GLY A 61 68.696 7.655 -4.772 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.211 9.017 -5.405 1.00 1.00 H new ATOM 0 HA3 GLY A 61 66.437 7.700 -4.272 1.00 1.00 H new ATOM 901 N THR A 62 67.874 10.138 -2.959 1.00 1.00 N ATOM 902 CA THR A 62 67.882 11.107 -1.827 1.00 1.00 C ATOM 903 C THR A 62 67.153 10.510 -0.620 1.00 1.00 C ATOM 904 O THR A 62 67.071 11.121 0.427 1.00 1.00 O ATOM 905 CB THR A 62 67.192 12.405 -2.251 1.00 1.00 C ATOM 906 OG1 THR A 62 65.784 12.221 -2.223 1.00 1.00 O ATOM 907 CG2 THR A 62 67.632 12.780 -3.667 1.00 1.00 C ATOM 0 H THR A 62 68.795 9.898 -3.327 1.00 1.00 H new ATOM 0 HA THR A 62 68.915 11.319 -1.552 1.00 1.00 H new ATOM 0 HB THR A 62 67.468 13.205 -1.564 1.00 1.00 H new ATOM 0 HG1 THR A 62 65.576 11.269 -2.329 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.140 13.705 -3.968 1.00 1.00 H new ATOM 0 HG22 THR A 62 68.713 12.921 -3.687 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.357 11.982 -4.357 1.00 1.00 H new ATOM 915 N ASP A 63 66.634 9.319 -0.747 1.00 1.00 N ATOM 916 CA ASP A 63 65.929 8.694 0.406 1.00 1.00 C ATOM 917 C ASP A 63 66.961 8.339 1.477 1.00 1.00 C ATOM 918 O ASP A 63 66.708 7.544 2.361 1.00 1.00 O ATOM 919 CB ASP A 63 65.215 7.421 -0.057 1.00 1.00 C ATOM 920 CG ASP A 63 64.376 6.858 1.092 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.350 7.482 2.140 1.00 1.00 O ATOM 922 OD2 ASP A 63 63.775 5.814 0.904 1.00 1.00 O ATOM 0 H ASP A 63 66.668 8.754 -1.596 1.00 1.00 H new ATOM 0 HA ASP A 63 65.193 9.388 0.812 1.00 1.00 H new ATOM 0 HB2 ASP A 63 64.577 7.640 -0.913 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.945 6.681 -0.385 1.00 1.00 H new ATOM 927 N ILE A 64 68.131 8.920 1.393 1.00 1.00 N ATOM 928 CA ILE A 64 69.203 8.624 2.387 1.00 1.00 C ATOM 929 C ILE A 64 69.556 9.900 3.162 1.00 1.00 C ATOM 930 O ILE A 64 68.913 10.241 4.133 1.00 1.00 O ATOM 931 CB ILE A 64 70.439 8.098 1.637 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.572 7.851 2.635 1.00 1.00 C ATOM 933 CG2 ILE A 64 70.889 9.132 0.604 1.00 1.00 C ATOM 934 CD1 ILE A 64 72.843 7.460 1.879 1.00 1.00 C ATOM 0 H ILE A 64 68.390 9.593 0.671 1.00 1.00 H new ATOM 0 HA ILE A 64 68.859 7.871 3.096 1.00 1.00 H new ATOM 0 HB ILE A 64 70.187 7.166 1.132 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.750 8.748 3.228 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.292 7.060 3.330 1.00 1.00 H new ATOM 0 HG21 ILE A 64 71.765 8.759 0.073 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.082 9.311 -0.107 1.00 1.00 H new ATOM 0 HG23 ILE A 64 71.141 10.065 1.109 1.00 1.00 H new ATOM 0 HD11 ILE A 64 73.650 7.284 2.590 1.00 1.00 H new ATOM 0 HD12 ILE A 64 72.660 6.551 1.306 1.00 1.00 H new ATOM 0 HD13 ILE A 64 73.126 8.266 1.202 1.00 1.00 H new ATOM 946 N THR A 65 70.581 10.591 2.738 1.00 1.00 N ATOM 947 CA THR A 65 71.017 11.842 3.427 1.00 1.00 C ATOM 948 C THR A 65 71.980 11.479 4.558 1.00 1.00 C ATOM 949 O THR A 65 72.995 12.118 4.751 1.00 1.00 O ATOM 950 CB THR A 65 69.805 12.594 3.992 1.00 1.00 C ATOM 951 OG1 THR A 65 68.688 12.399 3.136 1.00 1.00 O ATOM 952 CG2 THR A 65 70.126 14.087 4.084 1.00 1.00 C ATOM 0 H THR A 65 71.145 10.336 1.927 1.00 1.00 H new ATOM 0 HA THR A 65 71.519 12.491 2.710 1.00 1.00 H new ATOM 0 HB THR A 65 69.572 12.213 4.986 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.112 11.697 3.505 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.264 14.620 4.485 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.983 14.235 4.741 1.00 1.00 H new ATOM 0 HG23 THR A 65 70.360 14.471 3.091 1.00 1.00 H new ATOM 960 N VAL A 66 71.673 10.454 5.303 1.00 1.00 N ATOM 961 CA VAL A 66 72.571 10.045 6.419 1.00 1.00 C ATOM 962 C VAL A 66 72.425 8.540 6.659 1.00 1.00 C ATOM 963 O VAL A 66 73.395 7.837 6.866 1.00 1.00 O ATOM 964 CB VAL A 66 72.177 10.805 7.689 1.00 1.00 C ATOM 965 CG1 VAL A 66 72.833 12.187 7.682 1.00 1.00 C ATOM 966 CG2 VAL A 66 70.656 10.964 7.735 1.00 1.00 C ATOM 0 H VAL A 66 70.837 9.881 5.187 1.00 1.00 H new ATOM 0 HA VAL A 66 73.605 10.275 6.163 1.00 1.00 H new ATOM 0 HB VAL A 66 72.512 10.248 8.564 1.00 1.00 H new ATOM 0 HG11 VAL A 66 72.552 12.728 8.586 1.00 1.00 H new ATOM 0 HG12 VAL A 66 73.917 12.075 7.648 1.00 1.00 H new ATOM 0 HG13 VAL A 66 72.498 12.744 6.807 1.00 1.00 H new ATOM 0 HG21 VAL A 66 70.374 11.505 8.638 1.00 1.00 H new ATOM 0 HG22 VAL A 66 70.322 11.521 6.860 1.00 1.00 H new ATOM 0 HG23 VAL A 66 70.187 9.980 7.740 1.00 1.00 H new ATOM 976 N ILE A 67 71.217 8.042 6.631 1.00 1.00 N ATOM 977 CA ILE A 67 70.993 6.584 6.856 1.00 1.00 C ATOM 978 C ILE A 67 70.106 6.035 5.739 1.00 1.00 C ATOM 979 O ILE A 67 68.903 6.201 5.748 1.00 1.00 O ATOM 980 CB ILE A 67 70.303 6.380 8.205 1.00 1.00 C ATOM 981 CG1 ILE A 67 71.278 6.727 9.333 1.00 1.00 C ATOM 982 CG2 ILE A 67 69.867 4.920 8.341 1.00 1.00 C ATOM 983 CD1 ILE A 67 70.523 6.780 10.662 1.00 1.00 C ATOM 0 H ILE A 67 70.371 8.586 6.461 1.00 1.00 H new ATOM 0 HA ILE A 67 71.948 6.059 6.855 1.00 1.00 H new ATOM 0 HB ILE A 67 69.428 7.027 8.267 1.00 1.00 H new ATOM 0 HG12 ILE A 67 72.072 5.982 9.383 1.00 1.00 H new ATOM 0 HG13 ILE A 67 71.754 7.687 9.134 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.375 4.775 9.303 1.00 1.00 H new ATOM 0 HG22 ILE A 67 69.174 4.671 7.538 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.741 4.272 8.279 1.00 1.00 H new ATOM 0 HD11 ILE A 67 71.217 7.027 11.465 1.00 1.00 H new ATOM 0 HD12 ILE A 67 69.745 7.541 10.608 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.068 5.810 10.861 1.00 1.00 H new ATOM 995 N CYS A 68 70.693 5.389 4.773 1.00 1.00 N ATOM 996 CA CYS A 68 69.888 4.834 3.650 1.00 1.00 C ATOM 997 C CYS A 68 69.108 3.609 4.141 1.00 1.00 C ATOM 998 O CYS A 68 69.671 2.708 4.731 1.00 1.00 O ATOM 999 CB CYS A 68 70.826 4.427 2.509 1.00 1.00 C ATOM 1000 SG CYS A 68 72.449 3.998 3.186 1.00 1.00 S ATOM 0 H CYS A 68 71.697 5.221 4.712 1.00 1.00 H new ATOM 0 HA CYS A 68 69.187 5.587 3.291 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.410 3.577 1.967 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.923 5.244 1.794 1.00 1.00 H new ATOM 0 HG CYS A 68 73.245 3.650 2.218 1.00 1.00 H new ATOM 1005 N PRO A 69 67.818 3.564 3.909 1.00 1.00 N ATOM 1006 CA PRO A 69 66.968 2.424 4.348 1.00 1.00 C ATOM 1007 C PRO A 69 67.673 1.076 4.179 1.00 1.00 C ATOM 1008 O PRO A 69 67.568 0.201 5.016 1.00 1.00 O ATOM 1009 CB PRO A 69 65.753 2.520 3.427 1.00 1.00 C ATOM 1010 CG PRO A 69 65.619 3.978 3.125 1.00 1.00 C ATOM 1011 CD PRO A 69 67.026 4.585 3.203 1.00 1.00 C ATOM 0 HA PRO A 69 66.719 2.479 5.408 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.900 1.939 2.516 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.857 2.132 3.912 1.00 1.00 H new ATOM 0 HG2 PRO A 69 65.189 4.128 2.135 1.00 1.00 H new ATOM 0 HG3 PRO A 69 64.951 4.460 3.839 1.00 1.00 H new ATOM 0 HD2 PRO A 69 67.429 4.786 2.210 1.00 1.00 H new ATOM 0 HD3 PRO A 69 67.023 5.531 3.744 1.00 1.00 H new ATOM 1019 N TRP A 70 68.388 0.901 3.104 1.00 1.00 N ATOM 1020 CA TRP A 70 69.096 -0.391 2.884 1.00 1.00 C ATOM 1021 C TRP A 70 70.394 -0.412 3.696 1.00 1.00 C ATOM 1022 O TRP A 70 71.405 -0.915 3.249 1.00 1.00 O ATOM 1023 CB TRP A 70 69.416 -0.554 1.394 1.00 1.00 C ATOM 1024 CG TRP A 70 68.360 0.123 0.581 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.075 -0.289 0.478 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.472 1.321 -0.242 1.00 1.00 C ATOM 1027 NE1 TRP A 70 66.392 0.577 -0.354 1.00 1.00 N ATOM 1028 CE2 TRP A 70 67.209 1.586 -0.824 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.534 2.193 -0.537 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.009 2.681 -1.670 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 69.338 3.292 -1.386 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.079 3.536 -1.951 1.00 1.00 C ATOM 0 H TRP A 70 68.513 1.596 2.368 1.00 1.00 H new ATOM 0 HA TRP A 70 68.457 -1.213 3.207 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.393 -0.124 1.172 1.00 1.00 H new ATOM 0 HB3 TRP A 70 69.467 -1.612 1.136 1.00 1.00 H new ATOM 0 HD1 TRP A 70 66.652 -1.154 0.967 1.00 1.00 H new ATOM 0 HE1 TRP A 70 65.405 0.483 -0.592 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.508 2.015 -0.107 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.037 2.865 -2.103 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.162 3.954 -1.606 1.00 1.00 H new ATOM 0 HH2 TRP A 70 67.935 4.385 -2.604 1.00 1.00 H new ATOM 1043 N GLU A 71 70.378 0.128 4.886 1.00 1.00 N ATOM 1044 CA GLU A 71 71.618 0.130 5.717 1.00 1.00 C ATOM 1045 C GLU A 71 71.240 0.172 7.201 1.00 1.00 C ATOM 1046 O GLU A 71 72.068 -0.022 8.069 1.00 1.00 O ATOM 1047 CB GLU A 71 72.479 1.351 5.348 1.00 1.00 C ATOM 1048 CG GLU A 71 72.151 2.519 6.280 1.00 1.00 C ATOM 1049 CD GLU A 71 72.953 2.380 7.575 1.00 1.00 C ATOM 1050 OE1 GLU A 71 73.782 1.487 7.643 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.725 3.169 8.478 1.00 1.00 O ATOM 0 H GLU A 71 69.564 0.566 5.317 1.00 1.00 H new ATOM 0 HA GLU A 71 72.191 -0.777 5.526 1.00 1.00 H new ATOM 0 HB2 GLU A 71 73.536 1.098 5.425 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.295 1.638 4.313 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.388 3.465 5.793 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.084 2.533 6.501 1.00 1.00 H new ATOM 1058 N ALA A 72 69.996 0.427 7.498 1.00 1.00 N ATOM 1059 CA ALA A 72 69.571 0.486 8.923 1.00 1.00 C ATOM 1060 C ALA A 72 69.922 -0.829 9.618 1.00 1.00 C ATOM 1061 O ALA A 72 69.788 -0.960 10.819 1.00 1.00 O ATOM 1062 CB ALA A 72 68.060 0.718 8.996 1.00 1.00 C ATOM 0 H ALA A 72 69.257 0.597 6.816 1.00 1.00 H new ATOM 0 HA ALA A 72 70.088 1.306 9.421 1.00 1.00 H new ATOM 0 HB1 ALA A 72 67.749 0.761 10.040 1.00 1.00 H new ATOM 0 HB2 ALA A 72 67.812 1.659 8.504 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.542 -0.100 8.496 1.00 1.00 H new ATOM 1068 N CYS A 73 70.380 -1.804 8.879 1.00 1.00 N ATOM 1069 CA CYS A 73 70.744 -3.104 9.509 1.00 1.00 C ATOM 1070 C CYS A 73 71.653 -2.842 10.713 1.00 1.00 C ATOM 1071 O CYS A 73 71.589 -3.528 11.713 1.00 1.00 O ATOM 1072 CB CYS A 73 71.482 -3.976 8.490 1.00 1.00 C ATOM 1073 SG CYS A 73 70.772 -3.715 6.846 1.00 1.00 S ATOM 0 H CYS A 73 70.517 -1.756 7.869 1.00 1.00 H new ATOM 0 HA CYS A 73 69.841 -3.619 9.837 1.00 1.00 H new ATOM 0 HB2 CYS A 73 72.543 -3.727 8.483 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.403 -5.027 8.769 1.00 1.00 H new ATOM 0 HG CYS A 73 71.400 -4.454 5.980 1.00 1.00 H new ATOM 1078 N ASN A 74 72.494 -1.848 10.619 1.00 1.00 N ATOM 1079 CA ASN A 74 73.408 -1.526 11.751 1.00 1.00 C ATOM 1080 C ASN A 74 74.135 -2.791 12.205 1.00 1.00 C ATOM 1081 O ASN A 74 73.916 -3.868 11.687 1.00 1.00 O ATOM 1082 CB ASN A 74 72.595 -0.958 12.917 1.00 1.00 C ATOM 1083 CG ASN A 74 73.541 -0.329 13.942 1.00 1.00 C ATOM 1084 OD1 ASN A 74 74.089 -1.016 14.781 1.00 1.00 O ATOM 1085 ND2 ASN A 74 73.756 0.957 13.910 1.00 1.00 N ATOM 0 H ASN A 74 72.587 -1.243 9.803 1.00 1.00 H new ATOM 0 HA ASN A 74 74.141 -0.789 11.423 1.00 1.00 H new ATOM 0 HB2 ASN A 74 71.889 -0.212 12.552 1.00 1.00 H new ATOM 0 HB3 ASN A 74 72.009 -1.749 13.385 1.00 1.00 H new ATOM 0 HD21 ASN A 74 74.384 1.386 14.589 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.296 1.534 13.206 1.00 1.00 H new ATOM 1092 N HIS A 75 75.001 -2.668 13.172 1.00 1.00 N ATOM 1093 CA HIS A 75 75.747 -3.858 13.666 1.00 1.00 C ATOM 1094 C HIS A 75 76.615 -4.425 12.539 1.00 1.00 C ATOM 1095 O HIS A 75 77.410 -5.319 12.749 1.00 1.00 O ATOM 1096 CB HIS A 75 74.753 -4.925 14.139 1.00 1.00 C ATOM 1097 CG HIS A 75 75.418 -5.816 15.152 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.816 -7.110 14.851 1.00 1.00 N ATOM 1099 CD2 HIS A 75 75.761 -5.613 16.467 1.00 1.00 C ATOM 1100 CE1 HIS A 75 76.371 -7.633 15.958 1.00 1.00 C ATOM 1101 NE2 HIS A 75 76.362 -6.763 16.970 1.00 1.00 N ATOM 0 H HIS A 75 75.225 -1.791 13.643 1.00 1.00 H new ATOM 0 HA HIS A 75 76.386 -3.565 14.499 1.00 1.00 H new ATOM 0 HB2 HIS A 75 73.875 -4.451 14.577 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.406 -5.516 13.291 1.00 1.00 H new ATOM 0 HD2 HIS A 75 75.591 -4.703 17.023 1.00 1.00 H new ATOM 0 HE1 HIS A 75 76.774 -8.633 16.021 1.00 1.00 H new ATOM 0 HE2 HIS A 75 76.720 -6.910 17.914 1.00 1.00 H new ATOM 1110 N CYS A 76 76.473 -3.914 11.346 1.00 1.00 N ATOM 1111 CA CYS A 76 77.296 -4.431 10.216 1.00 1.00 C ATOM 1112 C CYS A 76 78.647 -3.712 10.200 1.00 1.00 C ATOM 1113 O CYS A 76 79.640 -4.248 9.750 1.00 1.00 O ATOM 1114 CB CYS A 76 76.565 -4.184 8.893 1.00 1.00 C ATOM 1115 SG CYS A 76 75.812 -2.538 8.913 1.00 1.00 S ATOM 0 H CYS A 76 75.825 -3.164 11.106 1.00 1.00 H new ATOM 0 HA CYS A 76 77.457 -5.502 10.343 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.263 -4.266 8.060 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.798 -4.944 8.742 1.00 1.00 H new ATOM 0 HG CYS A 76 75.194 -2.330 7.788 1.00 1.00 H new ATOM 1120 N GLU A 77 78.693 -2.506 10.692 1.00 1.00 N ATOM 1121 CA GLU A 77 79.981 -1.755 10.712 1.00 1.00 C ATOM 1122 C GLU A 77 81.044 -2.592 11.430 1.00 1.00 C ATOM 1123 O GLU A 77 82.217 -2.277 11.410 1.00 1.00 O ATOM 1124 CB GLU A 77 79.779 -0.428 11.454 1.00 1.00 C ATOM 1125 CG GLU A 77 81.135 0.236 11.698 1.00 1.00 C ATOM 1126 CD GLU A 77 81.729 -0.282 13.010 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.021 -0.272 14.003 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.883 -0.679 12.998 1.00 1.00 O ATOM 0 H GLU A 77 77.894 -2.006 11.082 1.00 1.00 H new ATOM 0 HA GLU A 77 80.308 -1.554 9.692 1.00 1.00 H new ATOM 0 HB2 GLU A 77 79.139 0.233 10.870 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.273 -0.604 12.403 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.811 0.021 10.871 1.00 1.00 H new ATOM 0 HG3 GLU A 77 81.019 1.319 11.742 1.00 1.00 H new ATOM 1135 N LEU A 78 80.638 -3.658 12.066 1.00 1.00 N ATOM 1136 CA LEU A 78 81.614 -4.522 12.794 1.00 1.00 C ATOM 1137 C LEU A 78 82.843 -4.776 11.912 1.00 1.00 C ATOM 1138 O LEU A 78 82.767 -5.457 10.908 1.00 1.00 O ATOM 1139 CB LEU A 78 80.941 -5.863 13.140 1.00 1.00 C ATOM 1140 CG LEU A 78 81.290 -6.261 14.575 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.799 -6.129 14.789 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.556 -5.340 15.552 1.00 1.00 C ATOM 0 H LEU A 78 79.668 -3.970 12.113 1.00 1.00 H new ATOM 0 HA LEU A 78 81.930 -4.022 13.709 1.00 1.00 H new ATOM 0 HB2 LEU A 78 79.860 -5.778 13.029 1.00 1.00 H new ATOM 0 HB3 LEU A 78 81.272 -6.636 12.447 1.00 1.00 H new ATOM 0 HG LEU A 78 80.987 -7.293 14.749 1.00 1.00 H new ATOM 0 HD11 LEU A 78 83.048 -6.413 15.812 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.324 -6.784 14.093 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.102 -5.097 14.615 1.00 1.00 H new ATOM 0 HD21 LEU A 78 80.804 -5.623 16.575 1.00 1.00 H new ATOM 0 HD22 LEU A 78 80.860 -4.308 15.377 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.480 -5.432 15.401 1.00 1.00 H new