USER MOD reduce.3.24.130724 H: found=0, std=0, add=133, rem=0, adj=7 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= -0.122 USER MOD Single : A 62 THR OG1 : rot 180:sc= -2.18! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -159:sc= -4! USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.17 F(o=-1.3,f=-0.17) USER MOD Single : A 75 HIS : no HD1:sc= -0.0604 X(o=-0.06,f=0) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 70.516 14.230 6.134 1.00 1.00 N ATOM 878 CA GLY A 59 69.454 13.251 6.507 1.00 1.00 C ATOM 879 C GLY A 59 69.714 11.924 5.795 1.00 1.00 C ATOM 880 O GLY A 59 69.101 10.917 6.091 1.00 1.00 O ATOM 0 HA2 GLY A 59 69.445 13.101 7.587 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.473 13.639 6.231 1.00 1.00 H new ATOM 884 N CYS A 60 70.620 11.914 4.856 1.00 1.00 N ATOM 885 CA CYS A 60 70.923 10.653 4.123 1.00 1.00 C ATOM 886 C CYS A 60 69.640 10.105 3.496 1.00 1.00 C ATOM 887 O CYS A 60 69.625 9.026 2.938 1.00 1.00 O ATOM 888 CB CYS A 60 71.491 9.619 5.096 1.00 1.00 C ATOM 889 SG CYS A 60 72.638 10.428 6.238 1.00 1.00 S ATOM 0 H CYS A 60 71.164 12.726 4.565 1.00 1.00 H new ATOM 0 HA CYS A 60 71.654 10.858 3.340 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.682 9.145 5.652 1.00 1.00 H new ATOM 0 HB3 CYS A 60 72.005 8.831 4.546 1.00 1.00 H new ATOM 0 HG CYS A 60 73.118 9.549 7.066 1.00 1.00 H new ATOM 894 N GLY A 61 68.562 10.837 3.583 1.00 1.00 N ATOM 895 CA GLY A 61 67.284 10.350 2.990 1.00 1.00 C ATOM 896 C GLY A 61 67.563 9.781 1.600 1.00 1.00 C ATOM 897 O GLY A 61 67.371 8.608 1.349 1.00 1.00 O ATOM 0 H GLY A 61 68.511 11.749 4.038 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.841 9.585 3.628 1.00 1.00 H new ATOM 0 HA3 GLY A 61 66.565 11.166 2.925 1.00 1.00 H new ATOM 901 N THR A 62 68.028 10.607 0.703 1.00 1.00 N ATOM 902 CA THR A 62 68.342 10.133 -0.676 1.00 1.00 C ATOM 903 C THR A 62 67.323 9.081 -1.121 1.00 1.00 C ATOM 904 O THR A 62 67.629 8.208 -1.904 1.00 1.00 O ATOM 905 CB THR A 62 69.750 9.525 -0.694 1.00 1.00 C ATOM 906 OG1 THR A 62 70.068 9.034 0.600 1.00 1.00 O ATOM 907 CG2 THR A 62 70.765 10.595 -1.100 1.00 1.00 C ATOM 0 H THR A 62 68.205 11.598 0.867 1.00 1.00 H new ATOM 0 HA THR A 62 68.296 10.978 -1.363 1.00 1.00 H new ATOM 0 HB THR A 62 69.783 8.706 -1.412 1.00 1.00 H new ATOM 0 HG1 THR A 62 70.967 8.644 0.590 1.00 1.00 H new ATOM 0 HG21 THR A 62 71.765 10.162 -1.112 1.00 1.00 H new ATOM 0 HG22 THR A 62 70.520 10.971 -2.093 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.734 11.416 -0.384 1.00 1.00 H new ATOM 915 N ASP A 63 66.115 9.156 -0.638 1.00 1.00 N ATOM 916 CA ASP A 63 65.094 8.156 -1.055 1.00 1.00 C ATOM 917 C ASP A 63 64.945 8.214 -2.576 1.00 1.00 C ATOM 918 O ASP A 63 63.999 8.775 -3.089 1.00 1.00 O ATOM 919 CB ASP A 63 63.753 8.487 -0.397 1.00 1.00 C ATOM 920 CG ASP A 63 63.802 8.102 1.083 1.00 1.00 C ATOM 921 OD1 ASP A 63 64.154 6.969 1.369 1.00 1.00 O ATOM 922 OD2 ASP A 63 63.485 8.946 1.905 1.00 1.00 O ATOM 0 H ASP A 63 65.792 9.862 0.023 1.00 1.00 H new ATOM 0 HA ASP A 63 65.405 7.157 -0.748 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.538 9.551 -0.500 1.00 1.00 H new ATOM 0 HB3 ASP A 63 62.948 7.949 -0.897 1.00 1.00 H new ATOM 927 N ILE A 64 65.890 7.657 -3.298 1.00 1.00 N ATOM 928 CA ILE A 64 65.831 7.694 -4.793 1.00 1.00 C ATOM 929 C ILE A 64 65.300 9.057 -5.230 1.00 1.00 C ATOM 930 O ILE A 64 64.737 9.220 -6.292 1.00 1.00 O ATOM 931 CB ILE A 64 64.955 6.544 -5.329 1.00 1.00 C ATOM 932 CG1 ILE A 64 64.582 6.826 -6.786 1.00 1.00 C ATOM 933 CG2 ILE A 64 63.680 6.438 -4.490 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.286 5.507 -7.502 1.00 1.00 C ATOM 0 H ILE A 64 66.703 7.176 -2.913 1.00 1.00 H new ATOM 0 HA ILE A 64 66.829 7.555 -5.209 1.00 1.00 H new ATOM 0 HB ILE A 64 65.509 5.607 -5.268 1.00 1.00 H new ATOM 0 HG12 ILE A 64 63.710 7.479 -6.829 1.00 1.00 H new ATOM 0 HG13 ILE A 64 65.397 7.349 -7.286 1.00 1.00 H new ATOM 0 HG21 ILE A 64 63.061 5.625 -4.870 1.00 1.00 H new ATOM 0 HG22 ILE A 64 63.944 6.239 -3.451 1.00 1.00 H new ATOM 0 HG23 ILE A 64 63.126 7.375 -4.551 1.00 1.00 H new ATOM 0 HD11 ILE A 64 64.020 5.708 -8.540 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.170 4.870 -7.471 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.457 5.002 -7.006 1.00 1.00 H new ATOM 946 N THR A 65 65.509 10.053 -4.417 1.00 1.00 N ATOM 947 CA THR A 65 65.046 11.416 -4.787 1.00 1.00 C ATOM 948 C THR A 65 65.501 11.691 -6.216 1.00 1.00 C ATOM 949 O THR A 65 65.016 12.584 -6.882 1.00 1.00 O ATOM 950 CB THR A 65 65.669 12.447 -3.843 1.00 1.00 C ATOM 951 OG1 THR A 65 65.381 12.090 -2.499 1.00 1.00 O ATOM 952 CG2 THR A 65 65.089 13.831 -4.141 1.00 1.00 C ATOM 0 H THR A 65 65.979 9.982 -3.515 1.00 1.00 H new ATOM 0 HA THR A 65 63.961 11.483 -4.711 1.00 1.00 H new ATOM 0 HB THR A 65 66.749 12.469 -3.990 1.00 1.00 H new ATOM 0 HG1 THR A 65 65.781 12.748 -1.893 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.533 14.564 -3.468 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.311 14.104 -5.173 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.009 13.812 -3.995 1.00 1.00 H new ATOM 960 N VAL A 66 66.434 10.906 -6.689 1.00 1.00 N ATOM 961 CA VAL A 66 66.941 11.085 -8.073 1.00 1.00 C ATOM 962 C VAL A 66 67.345 9.718 -8.645 1.00 1.00 C ATOM 963 O VAL A 66 66.604 9.107 -9.389 1.00 1.00 O ATOM 964 CB VAL A 66 68.155 12.028 -8.061 1.00 1.00 C ATOM 965 CG1 VAL A 66 68.253 12.753 -9.405 1.00 1.00 C ATOM 966 CG2 VAL A 66 67.989 13.056 -6.940 1.00 1.00 C ATOM 0 H VAL A 66 66.867 10.144 -6.168 1.00 1.00 H new ATOM 0 HA VAL A 66 66.160 11.521 -8.696 1.00 1.00 H new ATOM 0 HB VAL A 66 69.063 11.449 -7.894 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.114 13.421 -9.396 1.00 1.00 H new ATOM 0 HG12 VAL A 66 68.370 12.022 -10.205 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.345 13.333 -9.573 1.00 1.00 H new ATOM 0 HG21 VAL A 66 68.849 13.726 -6.930 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.081 13.635 -7.108 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.919 12.541 -5.982 1.00 1.00 H new ATOM 976 N ILE A 67 68.516 9.238 -8.311 1.00 1.00 N ATOM 977 CA ILE A 67 68.969 7.917 -8.841 1.00 1.00 C ATOM 978 C ILE A 67 69.675 7.112 -7.745 1.00 1.00 C ATOM 979 O ILE A 67 70.874 7.216 -7.575 1.00 1.00 O ATOM 980 CB ILE A 67 69.943 8.143 -10.000 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.301 9.075 -11.030 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.270 6.803 -10.661 1.00 1.00 C ATOM 983 CD1 ILE A 67 70.282 9.322 -12.177 1.00 1.00 C ATOM 0 H ILE A 67 69.179 9.705 -7.693 1.00 1.00 H new ATOM 0 HA ILE A 67 68.097 7.361 -9.185 1.00 1.00 H new ATOM 0 HB ILE A 67 70.860 8.595 -9.621 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.381 8.633 -11.413 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.029 10.020 -10.561 1.00 1.00 H new ATOM 0 HG21 ILE A 67 70.964 6.964 -11.486 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.726 6.138 -9.928 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.353 6.351 -11.040 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.824 9.986 -12.911 1.00 1.00 H new ATOM 0 HD12 ILE A 67 71.189 9.783 -11.787 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.532 8.374 -12.652 1.00 1.00 H new ATOM 995 N CYS A 68 68.969 6.294 -7.017 1.00 1.00 N ATOM 996 CA CYS A 68 69.649 5.481 -5.967 1.00 1.00 C ATOM 997 C CYS A 68 70.157 4.179 -6.599 1.00 1.00 C ATOM 998 O CYS A 68 69.392 3.422 -7.162 1.00 1.00 O ATOM 999 CB CYS A 68 68.661 5.154 -4.843 1.00 1.00 C ATOM 1000 SG CYS A 68 68.670 6.490 -3.622 1.00 1.00 S ATOM 0 H CYS A 68 67.962 6.152 -7.100 1.00 1.00 H new ATOM 0 HA CYS A 68 70.485 6.043 -5.552 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.658 5.027 -5.251 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.933 4.211 -4.368 1.00 1.00 H new ATOM 0 HG CYS A 68 68.205 6.048 -2.492 1.00 1.00 H new ATOM 1005 N PRO A 69 71.442 3.913 -6.523 1.00 1.00 N ATOM 1006 CA PRO A 69 72.041 2.681 -7.115 1.00 1.00 C ATOM 1007 C PRO A 69 71.185 1.431 -6.876 1.00 1.00 C ATOM 1008 O PRO A 69 71.393 0.401 -7.485 1.00 1.00 O ATOM 1009 CB PRO A 69 73.384 2.561 -6.397 1.00 1.00 C ATOM 1010 CG PRO A 69 73.766 3.966 -6.061 1.00 1.00 C ATOM 1011 CD PRO A 69 72.462 4.749 -5.868 1.00 1.00 C ATOM 0 HA PRO A 69 72.126 2.753 -8.199 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.299 1.949 -5.499 1.00 1.00 H new ATOM 0 HB3 PRO A 69 74.132 2.090 -7.034 1.00 1.00 H new ATOM 0 HG2 PRO A 69 74.371 3.995 -5.155 1.00 1.00 H new ATOM 0 HG3 PRO A 69 74.365 4.405 -6.859 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.238 4.897 -4.812 1.00 1.00 H new ATOM 0 HD3 PRO A 69 72.519 5.738 -6.323 1.00 1.00 H new ATOM 1019 N TRP A 70 70.225 1.514 -5.997 1.00 1.00 N ATOM 1020 CA TRP A 70 69.361 0.330 -5.726 1.00 1.00 C ATOM 1021 C TRP A 70 68.493 0.042 -6.953 1.00 1.00 C ATOM 1022 O TRP A 70 67.702 -0.881 -6.961 1.00 1.00 O ATOM 1023 CB TRP A 70 68.464 0.624 -4.522 1.00 1.00 C ATOM 1024 CG TRP A 70 67.861 -0.651 -4.025 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.556 -1.685 -3.499 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.458 -1.044 -3.998 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.671 -2.688 -3.150 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.366 -2.342 -3.438 1.00 1.00 C ATOM 1029 CE3 TRP A 70 65.270 -0.410 -4.399 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.135 -2.985 -3.282 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 64.033 -1.053 -4.245 1.00 1.00 C ATOM 1032 CH2 TRP A 70 63.964 -2.337 -3.688 1.00 1.00 C ATOM 0 H TRP A 70 70.001 2.349 -5.455 1.00 1.00 H new ATOM 0 HA TRP A 70 69.985 -0.538 -5.512 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.044 1.097 -3.730 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.678 1.325 -4.803 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.628 -1.721 -3.372 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.948 -3.576 -2.731 1.00 1.00 H new ATOM 0 HE3 TRP A 70 65.310 0.580 -4.829 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.088 -3.974 -2.851 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 63.127 -0.555 -4.558 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.008 -2.826 -3.572 1.00 1.00 H new ATOM 1043 N GLU A 71 68.631 0.826 -7.989 1.00 1.00 N ATOM 1044 CA GLU A 71 67.812 0.600 -9.217 1.00 1.00 C ATOM 1045 C GLU A 71 68.655 0.906 -10.459 1.00 1.00 C ATOM 1046 O GLU A 71 68.482 0.304 -11.500 1.00 1.00 O ATOM 1047 CB GLU A 71 66.591 1.525 -9.191 1.00 1.00 C ATOM 1048 CG GLU A 71 65.545 0.966 -8.224 1.00 1.00 C ATOM 1049 CD GLU A 71 64.912 -0.290 -8.827 1.00 1.00 C ATOM 1050 OE1 GLU A 71 64.305 -0.177 -9.879 1.00 1.00 O ATOM 1051 OE2 GLU A 71 65.045 -1.343 -8.226 1.00 1.00 O ATOM 0 H GLU A 71 69.276 1.614 -8.038 1.00 1.00 H new ATOM 0 HA GLU A 71 67.484 -0.439 -9.248 1.00 1.00 H new ATOM 0 HB2 GLU A 71 66.888 2.527 -8.882 1.00 1.00 H new ATOM 0 HB3 GLU A 71 66.167 1.612 -10.191 1.00 1.00 H new ATOM 0 HG2 GLU A 71 66.009 0.728 -7.267 1.00 1.00 H new ATOM 0 HG3 GLU A 71 64.778 1.715 -8.029 1.00 1.00 H new ATOM 1058 N ALA A 72 69.563 1.839 -10.360 1.00 1.00 N ATOM 1059 CA ALA A 72 70.411 2.181 -11.537 1.00 1.00 C ATOM 1060 C ALA A 72 71.497 1.119 -11.716 1.00 1.00 C ATOM 1061 O ALA A 72 71.534 0.416 -12.706 1.00 1.00 O ATOM 1062 CB ALA A 72 71.065 3.546 -11.314 1.00 1.00 C ATOM 0 H ALA A 72 69.754 2.379 -9.516 1.00 1.00 H new ATOM 0 HA ALA A 72 69.789 2.216 -12.432 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.685 3.797 -12.174 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.292 4.304 -11.191 1.00 1.00 H new ATOM 0 HB3 ALA A 72 71.684 3.511 -10.418 1.00 1.00 H new ATOM 1068 N CYS A 73 72.383 0.999 -10.766 1.00 1.00 N ATOM 1069 CA CYS A 73 73.468 -0.016 -10.883 1.00 1.00 C ATOM 1070 C CYS A 73 72.858 -1.372 -11.247 1.00 1.00 C ATOM 1071 O CYS A 73 73.169 -1.948 -12.271 1.00 1.00 O ATOM 1072 CB CYS A 73 74.210 -0.124 -9.547 1.00 1.00 C ATOM 1073 SG CYS A 73 75.987 -0.276 -9.854 1.00 1.00 S ATOM 0 H CYS A 73 72.403 1.560 -9.914 1.00 1.00 H new ATOM 0 HA CYS A 73 74.169 0.285 -11.661 1.00 1.00 H new ATOM 0 HB2 CYS A 73 74.010 0.756 -8.936 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.851 -0.989 -8.989 1.00 1.00 H new ATOM 0 HG CYS A 73 76.617 -0.365 -8.720 1.00 1.00 H new ATOM 1078 N ASN A 74 71.989 -1.884 -10.417 1.00 1.00 N ATOM 1079 CA ASN A 74 71.357 -3.202 -10.712 1.00 1.00 C ATOM 1080 C ASN A 74 72.448 -4.263 -10.883 1.00 1.00 C ATOM 1081 O ASN A 74 73.570 -3.962 -11.236 1.00 1.00 O ATOM 1082 CB ASN A 74 70.526 -3.098 -12.002 1.00 1.00 C ATOM 1083 CG ASN A 74 69.042 -2.991 -11.646 1.00 1.00 C ATOM 1084 OD1 ASN A 74 68.675 -2.226 -10.655 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 68.208 -3.609 -12.277 1.00 1.00 N flip ATOM 0 H ASN A 74 71.689 -1.445 -9.546 1.00 1.00 H new ATOM 0 HA ASN A 74 70.704 -3.486 -9.887 1.00 1.00 H new ATOM 0 HB2 ASN A 74 70.836 -2.226 -12.578 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.698 -3.972 -12.630 1.00 1.00 H new ATOM 0 HD21 ASN A 74 68.495 -4.207 -13.052 1.00 1.00 H new ATOM 0 HD22 ASN A 74 67.221 -3.530 -12.032 1.00 1.00 H new ATOM 1092 N HIS A 75 72.125 -5.504 -10.637 1.00 1.00 N ATOM 1093 CA HIS A 75 73.137 -6.588 -10.786 1.00 1.00 C ATOM 1094 C HIS A 75 74.205 -6.451 -9.696 1.00 1.00 C ATOM 1095 O HIS A 75 74.429 -7.357 -8.918 1.00 1.00 O ATOM 1096 CB HIS A 75 73.794 -6.487 -12.168 1.00 1.00 C ATOM 1097 CG HIS A 75 74.278 -7.846 -12.593 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.613 -8.102 -12.870 1.00 1.00 N ATOM 1099 CD2 HIS A 75 73.618 -9.034 -12.793 1.00 1.00 C ATOM 1100 CE1 HIS A 75 75.715 -9.398 -13.218 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.529 -10.009 -13.187 1.00 1.00 N ATOM 0 H HIS A 75 71.200 -5.814 -10.338 1.00 1.00 H new ATOM 0 HA HIS A 75 72.647 -7.557 -10.687 1.00 1.00 H new ATOM 0 HB2 HIS A 75 73.080 -6.100 -12.895 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.628 -5.786 -12.136 1.00 1.00 H new ATOM 0 HD2 HIS A 75 72.557 -9.187 -12.664 1.00 1.00 H new ATOM 0 HE1 HIS A 75 76.641 -9.883 -13.489 1.00 1.00 H new ATOM 0 HE2 HIS A 75 74.332 -10.985 -13.406 1.00 1.00 H new ATOM 1110 N CYS A 76 74.868 -5.328 -9.637 1.00 1.00 N ATOM 1111 CA CYS A 76 75.921 -5.139 -8.600 1.00 1.00 C ATOM 1112 C CYS A 76 76.904 -6.310 -8.653 1.00 1.00 C ATOM 1113 O CYS A 76 76.661 -7.363 -8.097 1.00 1.00 O ATOM 1114 CB CYS A 76 75.270 -5.077 -7.216 1.00 1.00 C ATOM 1115 SG CYS A 76 74.188 -3.629 -7.123 1.00 1.00 S ATOM 0 H CYS A 76 74.726 -4.534 -10.262 1.00 1.00 H new ATOM 0 HA CYS A 76 76.456 -4.208 -8.790 1.00 1.00 H new ATOM 0 HB2 CYS A 76 74.697 -5.985 -7.031 1.00 1.00 H new ATOM 0 HB3 CYS A 76 76.037 -5.021 -6.444 1.00 1.00 H new ATOM 0 HG CYS A 76 73.633 -3.577 -5.949 1.00 1.00 H new ATOM 1120 N GLU A 77 78.011 -6.136 -9.323 1.00 1.00 N ATOM 1121 CA GLU A 77 79.008 -7.239 -9.419 1.00 1.00 C ATOM 1122 C GLU A 77 79.664 -7.462 -8.056 1.00 1.00 C ATOM 1123 O GLU A 77 79.056 -7.263 -7.023 1.00 1.00 O ATOM 1124 CB GLU A 77 80.083 -6.869 -10.443 1.00 1.00 C ATOM 1125 CG GLU A 77 79.418 -6.490 -11.768 1.00 1.00 C ATOM 1126 CD GLU A 77 80.488 -6.337 -12.851 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.129 -5.299 -12.880 1.00 1.00 O ATOM 1128 OE2 GLU A 77 80.648 -7.260 -13.632 1.00 1.00 O ATOM 0 H GLU A 77 78.268 -5.276 -9.808 1.00 1.00 H new ATOM 0 HA GLU A 77 78.503 -8.153 -9.732 1.00 1.00 H new ATOM 0 HB2 GLU A 77 80.681 -6.036 -10.073 1.00 1.00 H new ATOM 0 HB3 GLU A 77 80.762 -7.708 -10.592 1.00 1.00 H new ATOM 0 HG2 GLU A 77 78.699 -7.256 -12.058 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.864 -5.558 -11.655 1.00 1.00 H new ATOM 1135 N LEU A 78 80.903 -7.877 -8.049 1.00 1.00 N ATOM 1136 CA LEU A 78 81.610 -8.119 -6.760 1.00 1.00 C ATOM 1137 C LEU A 78 80.869 -9.188 -5.958 1.00 1.00 C ATOM 1138 O LEU A 78 79.658 -9.190 -5.873 1.00 1.00 O ATOM 1139 CB LEU A 78 81.674 -6.824 -5.949 1.00 1.00 C ATOM 1140 CG LEU A 78 82.140 -5.677 -6.848 1.00 1.00 C ATOM 1141 CD1 LEU A 78 82.562 -4.489 -5.982 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.330 -6.142 -7.690 1.00 1.00 C ATOM 0 H LEU A 78 81.457 -8.059 -8.886 1.00 1.00 H new ATOM 0 HA LEU A 78 82.623 -8.461 -6.970 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.693 -6.596 -5.531 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.359 -6.942 -5.109 1.00 1.00 H new ATOM 0 HG LEU A 78 81.324 -5.376 -7.505 1.00 1.00 H new ATOM 0 HD11 LEU A 78 82.894 -3.672 -6.622 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.715 -4.158 -5.381 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.378 -4.790 -5.325 1.00 1.00 H new ATOM 0 HD21 LEU A 78 83.663 -5.326 -8.331 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.146 -6.443 -7.032 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.030 -6.989 -8.307 1.00 1.00 H new