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 74 ASN : amide:sc= -4.88! C(o=-7.8!,f=-7.8!) USER MOD Set 1.2: A 75 HIS : no HD1:sc= -2.92! C(o=-7.8!,f=-12!) USER MOD Set 2.1: A 62 THR OG1 : rot 84:sc= -2.06! USER MOD Set 2.2: A 68 CYS SG : rot 180:sc= 0.487 USER MOD Single : A 60 CYS SG : rot 180:sc= -0.269 USER MOD Single : A 65 THR OG1 : rot 103:sc= -0.0519! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.212 USER MOD Single : A 76 CYS SG : rot 52:sc= 0.234 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.629 8.735 1.319 1.00 1.00 N ATOM 878 CA GLY A 59 71.561 7.639 0.311 1.00 1.00 C ATOM 879 C GLY A 59 70.629 8.044 -0.834 1.00 1.00 C ATOM 880 O GLY A 59 70.120 7.210 -1.554 1.00 1.00 O ATOM 0 HA2 GLY A 59 72.557 7.427 -0.077 1.00 1.00 H new ATOM 0 HA3 GLY A 59 71.200 6.724 0.780 1.00 1.00 H new ATOM 884 N CYS A 60 70.403 9.319 -1.005 1.00 1.00 N ATOM 885 CA CYS A 60 69.505 9.779 -2.104 1.00 1.00 C ATOM 886 C CYS A 60 68.094 9.235 -1.874 1.00 1.00 C ATOM 887 O CYS A 60 67.230 9.351 -2.720 1.00 1.00 O ATOM 888 CB CYS A 60 70.035 9.272 -3.448 1.00 1.00 C ATOM 889 SG CYS A 60 71.835 9.457 -3.498 1.00 1.00 S ATOM 0 H CYS A 60 70.801 10.062 -0.431 1.00 1.00 H new ATOM 0 HA CYS A 60 69.477 10.869 -2.114 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.763 8.226 -3.587 1.00 1.00 H new ATOM 0 HB3 CYS A 60 69.579 9.831 -4.265 1.00 1.00 H new ATOM 0 HG CYS A 60 72.284 9.024 -4.639 1.00 1.00 H new ATOM 894 N GLY A 61 67.853 8.642 -0.735 1.00 1.00 N ATOM 895 CA GLY A 61 66.496 8.089 -0.449 1.00 1.00 C ATOM 896 C GLY A 61 66.630 6.698 0.165 1.00 1.00 C ATOM 897 O GLY A 61 65.937 5.775 -0.215 1.00 1.00 O ATOM 0 H GLY A 61 68.538 8.516 0.011 1.00 1.00 H new ATOM 0 HA2 GLY A 61 65.960 8.749 0.233 1.00 1.00 H new ATOM 0 HA3 GLY A 61 65.912 8.037 -1.368 1.00 1.00 H new ATOM 901 N THR A 62 67.511 6.534 1.112 1.00 1.00 N ATOM 902 CA THR A 62 67.676 5.200 1.740 1.00 1.00 C ATOM 903 C THR A 62 66.300 4.661 2.118 1.00 1.00 C ATOM 904 O THR A 62 65.472 5.361 2.666 1.00 1.00 O ATOM 905 CB THR A 62 68.556 5.308 2.995 1.00 1.00 C ATOM 906 OG1 THR A 62 67.836 4.824 4.119 1.00 1.00 O ATOM 907 CG2 THR A 62 68.943 6.770 3.225 1.00 1.00 C ATOM 0 H THR A 62 68.121 7.266 1.476 1.00 1.00 H new ATOM 0 HA THR A 62 68.160 4.523 1.036 1.00 1.00 H new ATOM 0 HB THR A 62 69.459 4.713 2.858 1.00 1.00 H new ATOM 0 HG1 THR A 62 67.920 3.849 4.166 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.567 6.845 4.115 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.496 7.140 2.362 1.00 1.00 H new ATOM 0 HG23 THR A 62 68.042 7.368 3.362 1.00 1.00 H new ATOM 915 N ASP A 63 66.050 3.424 1.818 1.00 1.00 N ATOM 916 CA ASP A 63 64.725 2.829 2.146 1.00 1.00 C ATOM 917 C ASP A 63 64.367 3.151 3.598 1.00 1.00 C ATOM 918 O ASP A 63 63.306 3.674 3.877 1.00 1.00 O ATOM 919 CB ASP A 63 64.781 1.312 1.958 1.00 1.00 C ATOM 920 CG ASP A 63 65.211 0.990 0.525 1.00 1.00 C ATOM 921 OD1 ASP A 63 65.567 1.914 -0.187 1.00 1.00 O ATOM 922 OD2 ASP A 63 65.176 -0.175 0.165 1.00 1.00 O ATOM 0 H ASP A 63 66.706 2.793 1.358 1.00 1.00 H new ATOM 0 HA ASP A 63 63.967 3.247 1.483 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.483 0.873 2.667 1.00 1.00 H new ATOM 0 HB3 ASP A 63 63.804 0.873 2.163 1.00 1.00 H new ATOM 927 N ILE A 64 65.236 2.858 4.529 1.00 1.00 N ATOM 928 CA ILE A 64 64.913 3.174 5.949 1.00 1.00 C ATOM 929 C ILE A 64 65.129 4.669 6.185 1.00 1.00 C ATOM 930 O ILE A 64 64.734 5.207 7.197 1.00 1.00 O ATOM 931 CB ILE A 64 65.796 2.345 6.900 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.012 1.124 7.386 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.198 3.202 8.102 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.906 0.268 8.285 1.00 1.00 C ATOM 0 H ILE A 64 66.143 2.420 4.370 1.00 1.00 H new ATOM 0 HA ILE A 64 63.872 2.920 6.151 1.00 1.00 H new ATOM 0 HB ILE A 64 66.691 2.018 6.372 1.00 1.00 H new ATOM 0 HG12 ILE A 64 64.125 1.443 7.934 1.00 1.00 H new ATOM 0 HG13 ILE A 64 64.667 0.538 6.534 1.00 1.00 H new ATOM 0 HG21 ILE A 64 66.823 2.615 8.775 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.755 4.073 7.758 1.00 1.00 H new ATOM 0 HG23 ILE A 64 65.303 3.529 8.631 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.348 -0.602 8.631 1.00 1.00 H new ATOM 0 HD12 ILE A 64 66.779 -0.062 7.722 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.229 0.857 9.143 1.00 1.00 H new ATOM 946 N THR A 65 65.760 5.330 5.251 1.00 1.00 N ATOM 947 CA THR A 65 66.029 6.795 5.382 1.00 1.00 C ATOM 948 C THR A 65 67.420 7.004 5.977 1.00 1.00 C ATOM 949 O THR A 65 68.005 8.062 5.854 1.00 1.00 O ATOM 950 CB THR A 65 64.982 7.472 6.277 1.00 1.00 C ATOM 951 OG1 THR A 65 63.702 6.921 6.005 1.00 1.00 O ATOM 952 CG2 THR A 65 64.963 8.976 5.996 1.00 1.00 C ATOM 0 H THR A 65 66.107 4.911 4.388 1.00 1.00 H new ATOM 0 HA THR A 65 65.974 7.245 4.391 1.00 1.00 H new ATOM 0 HB THR A 65 65.235 7.304 7.324 1.00 1.00 H new ATOM 0 HG1 THR A 65 63.461 6.289 6.714 1.00 1.00 H new ATOM 0 HG21 THR A 65 64.219 9.456 6.632 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.946 9.398 6.206 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.710 9.147 4.950 1.00 1.00 H new ATOM 960 N VAL A 66 67.957 6.005 6.616 1.00 1.00 N ATOM 961 CA VAL A 66 69.314 6.147 7.213 1.00 1.00 C ATOM 962 C VAL A 66 70.038 4.798 7.179 1.00 1.00 C ATOM 963 O VAL A 66 71.169 4.709 6.743 1.00 1.00 O ATOM 964 CB VAL A 66 69.196 6.638 8.662 1.00 1.00 C ATOM 965 CG1 VAL A 66 68.900 8.139 8.671 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.058 5.891 9.361 1.00 1.00 C ATOM 0 H VAL A 66 67.516 5.095 6.751 1.00 1.00 H new ATOM 0 HA VAL A 66 69.885 6.874 6.636 1.00 1.00 H new ATOM 0 HB VAL A 66 70.133 6.450 9.186 1.00 1.00 H new ATOM 0 HG11 VAL A 66 68.816 8.487 9.700 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.709 8.672 8.172 1.00 1.00 H new ATOM 0 HG13 VAL A 66 67.963 8.328 8.147 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.973 6.239 10.391 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.122 6.080 8.836 1.00 1.00 H new ATOM 0 HG23 VAL A 66 68.267 4.821 9.355 1.00 1.00 H new ATOM 976 N ILE A 67 69.407 3.746 7.639 1.00 1.00 N ATOM 977 CA ILE A 67 70.080 2.411 7.630 1.00 1.00 C ATOM 978 C ILE A 67 69.124 1.329 7.112 1.00 1.00 C ATOM 979 O ILE A 67 68.421 0.698 7.869 1.00 1.00 O ATOM 980 CB ILE A 67 70.516 2.058 9.057 1.00 1.00 C ATOM 981 CG1 ILE A 67 71.658 2.983 9.483 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.995 0.606 9.101 1.00 1.00 C ATOM 983 CD1 ILE A 67 72.990 2.408 8.999 1.00 1.00 C ATOM 0 H ILE A 67 68.460 3.754 8.018 1.00 1.00 H new ATOM 0 HA ILE A 67 70.947 2.458 6.972 1.00 1.00 H new ATOM 0 HB ILE A 67 69.672 2.183 9.736 1.00 1.00 H new ATOM 0 HG12 ILE A 67 71.507 3.979 9.067 1.00 1.00 H new ATOM 0 HG13 ILE A 67 71.669 3.089 10.568 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.305 0.356 10.116 1.00 1.00 H new ATOM 0 HG22 ILE A 67 70.183 -0.054 8.796 1.00 1.00 H new ATOM 0 HG23 ILE A 67 71.839 0.481 8.423 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.803 3.068 9.303 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.141 1.421 9.436 1.00 1.00 H new ATOM 0 HD13 ILE A 67 72.977 2.325 7.912 1.00 1.00 H new ATOM 995 N CYS A 68 69.120 1.097 5.829 1.00 1.00 N ATOM 996 CA CYS A 68 68.241 0.041 5.249 1.00 1.00 C ATOM 997 C CYS A 68 68.687 -1.329 5.773 1.00 1.00 C ATOM 998 O CYS A 68 69.805 -1.494 6.216 1.00 1.00 O ATOM 999 CB CYS A 68 68.361 0.071 3.721 1.00 1.00 C ATOM 1000 SG CYS A 68 68.858 1.728 3.188 1.00 1.00 S ATOM 0 H CYS A 68 69.693 1.598 5.150 1.00 1.00 H new ATOM 0 HA CYS A 68 67.205 0.220 5.537 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.093 -0.665 3.388 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.408 -0.199 3.265 1.00 1.00 H new ATOM 0 HG CYS A 68 68.962 1.754 1.892 1.00 1.00 H new ATOM 1005 N PRO A 69 67.819 -2.310 5.728 1.00 1.00 N ATOM 1006 CA PRO A 69 68.140 -3.684 6.213 1.00 1.00 C ATOM 1007 C PRO A 69 69.517 -4.164 5.742 1.00 1.00 C ATOM 1008 O PRO A 69 70.235 -4.824 6.467 1.00 1.00 O ATOM 1009 CB PRO A 69 67.032 -4.546 5.606 1.00 1.00 C ATOM 1010 CG PRO A 69 65.868 -3.624 5.449 1.00 1.00 C ATOM 1011 CD PRO A 69 66.442 -2.222 5.214 1.00 1.00 C ATOM 0 HA PRO A 69 68.183 -3.731 7.301 1.00 1.00 H new ATOM 0 HB2 PRO A 69 67.337 -4.963 4.646 1.00 1.00 H new ATOM 0 HB3 PRO A 69 66.785 -5.386 6.255 1.00 1.00 H new ATOM 0 HG2 PRO A 69 65.242 -3.931 4.611 1.00 1.00 H new ATOM 0 HG3 PRO A 69 65.239 -3.640 6.339 1.00 1.00 H new ATOM 0 HD2 PRO A 69 66.427 -1.957 4.157 1.00 1.00 H new ATOM 0 HD3 PRO A 69 65.867 -1.462 5.742 1.00 1.00 H new ATOM 1019 N TRP A 70 69.889 -3.843 4.533 1.00 1.00 N ATOM 1020 CA TRP A 70 71.216 -4.288 4.023 1.00 1.00 C ATOM 1021 C TRP A 70 72.325 -3.513 4.740 1.00 1.00 C ATOM 1022 O TRP A 70 73.471 -3.536 4.336 1.00 1.00 O ATOM 1023 CB TRP A 70 71.297 -4.031 2.514 1.00 1.00 C ATOM 1024 CG TRP A 70 70.620 -5.146 1.783 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.256 -6.129 1.106 1.00 1.00 C ATOM 1026 CD2 TRP A 70 69.193 -5.409 1.643 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.313 -6.979 0.560 1.00 1.00 N ATOM 1028 CE2 TRP A 70 69.027 -6.579 0.862 1.00 1.00 C ATOM 1029 CE3 TRP A 70 68.041 -4.755 2.111 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.758 -7.080 0.558 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.766 -5.255 1.808 1.00 1.00 C ATOM 1032 CH2 TRP A 70 66.624 -6.414 1.033 1.00 1.00 C ATOM 0 H TRP A 70 69.333 -3.293 3.878 1.00 1.00 H new ATOM 0 HA TRP A 70 71.341 -5.354 4.214 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.823 -3.081 2.270 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.339 -3.957 2.202 1.00 1.00 H new ATOM 0 HD1 TRP A 70 72.327 -6.233 1.008 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.540 -7.802 0.002 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.138 -3.861 2.709 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 67.654 -7.974 -0.039 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 65.888 -4.744 2.174 1.00 1.00 H new ATOM 0 HH2 TRP A 70 65.639 -6.793 0.803 1.00 1.00 H new ATOM 1043 N GLU A 71 71.994 -2.832 5.804 1.00 1.00 N ATOM 1044 CA GLU A 71 73.026 -2.058 6.555 1.00 1.00 C ATOM 1045 C GLU A 71 72.744 -2.167 8.055 1.00 1.00 C ATOM 1046 O GLU A 71 73.538 -1.757 8.878 1.00 1.00 O ATOM 1047 CB GLU A 71 72.972 -0.586 6.132 1.00 1.00 C ATOM 1048 CG GLU A 71 73.754 -0.399 4.830 1.00 1.00 C ATOM 1049 CD GLU A 71 73.300 0.891 4.143 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.807 1.766 4.835 1.00 1.00 O ATOM 1051 OE2 GLU A 71 73.453 0.981 2.936 1.00 1.00 O ATOM 0 H GLU A 71 71.050 -2.778 6.187 1.00 1.00 H new ATOM 0 HA GLU A 71 74.015 -2.461 6.337 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.937 -0.274 5.995 1.00 1.00 H new ATOM 0 HB3 GLU A 71 73.393 0.044 6.915 1.00 1.00 H new ATOM 0 HG2 GLU A 71 74.823 -0.356 5.038 1.00 1.00 H new ATOM 0 HG3 GLU A 71 73.592 -1.251 4.170 1.00 1.00 H new ATOM 1058 N ALA A 72 71.617 -2.716 8.417 1.00 1.00 N ATOM 1059 CA ALA A 72 71.283 -2.849 9.863 1.00 1.00 C ATOM 1060 C ALA A 72 72.238 -3.849 10.519 1.00 1.00 C ATOM 1061 O ALA A 72 72.315 -3.944 11.728 1.00 1.00 O ATOM 1062 CB ALA A 72 69.843 -3.346 10.009 1.00 1.00 C ATOM 0 H ALA A 72 70.913 -3.078 7.774 1.00 1.00 H new ATOM 0 HA ALA A 72 71.384 -1.879 10.350 1.00 1.00 H new ATOM 0 HB1 ALA A 72 69.597 -3.444 11.066 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.163 -2.633 9.543 1.00 1.00 H new ATOM 0 HB3 ALA A 72 69.742 -4.316 9.522 1.00 1.00 H new ATOM 1068 N CYS A 73 72.966 -4.596 9.735 1.00 1.00 N ATOM 1069 CA CYS A 73 73.913 -5.587 10.322 1.00 1.00 C ATOM 1070 C CYS A 73 75.191 -4.868 10.763 1.00 1.00 C ATOM 1071 O CYS A 73 75.895 -5.322 11.644 1.00 1.00 O ATOM 1072 CB CYS A 73 74.261 -6.657 9.278 1.00 1.00 C ATOM 1073 SG CYS A 73 73.523 -6.211 7.687 1.00 1.00 S ATOM 0 H CYS A 73 72.947 -4.564 8.716 1.00 1.00 H new ATOM 0 HA CYS A 73 73.446 -6.066 11.183 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.343 -6.744 9.177 1.00 1.00 H new ATOM 0 HB3 CYS A 73 73.892 -7.630 9.602 1.00 1.00 H new ATOM 0 HG CYS A 73 73.820 -7.116 6.802 1.00 1.00 H new ATOM 1078 N ASN A 74 75.497 -3.753 10.152 1.00 1.00 N ATOM 1079 CA ASN A 74 76.732 -2.998 10.524 1.00 1.00 C ATOM 1080 C ASN A 74 77.886 -3.976 10.761 1.00 1.00 C ATOM 1081 O ASN A 74 78.848 -3.665 11.434 1.00 1.00 O ATOM 1082 CB ASN A 74 76.482 -2.179 11.796 1.00 1.00 C ATOM 1083 CG ASN A 74 75.760 -3.045 12.830 1.00 1.00 C ATOM 1084 OD1 ASN A 74 74.547 -3.082 12.868 1.00 1.00 O ATOM 1085 ND2 ASN A 74 76.461 -3.749 13.677 1.00 1.00 N ATOM 0 H ASN A 74 74.942 -3.330 9.408 1.00 1.00 H new ATOM 0 HA ASN A 74 76.993 -2.323 9.709 1.00 1.00 H new ATOM 0 HB2 ASN A 74 77.428 -1.822 12.203 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.883 -1.299 11.562 1.00 1.00 H new ATOM 0 HD21 ASN A 74 75.990 -4.330 14.370 1.00 1.00 H new ATOM 0 HD22 ASN A 74 77.480 -3.718 13.645 1.00 1.00 H new ATOM 1092 N HIS A 75 77.794 -5.157 10.208 1.00 1.00 N ATOM 1093 CA HIS A 75 78.881 -6.163 10.391 1.00 1.00 C ATOM 1094 C HIS A 75 79.679 -6.284 9.092 1.00 1.00 C ATOM 1095 O HIS A 75 79.309 -7.008 8.190 1.00 1.00 O ATOM 1096 CB HIS A 75 78.263 -7.520 10.741 1.00 1.00 C ATOM 1097 CG HIS A 75 77.822 -7.514 12.179 1.00 1.00 C ATOM 1098 ND1 HIS A 75 77.739 -6.345 12.921 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.437 -8.525 13.025 1.00 1.00 C ATOM 1100 CE1 HIS A 75 77.318 -6.676 14.155 1.00 1.00 C ATOM 1101 NE2 HIS A 75 77.120 -7.990 14.271 1.00 1.00 N ATOM 0 H HIS A 75 77.010 -5.469 9.635 1.00 1.00 H new ATOM 0 HA HIS A 75 79.543 -5.847 11.198 1.00 1.00 H new ATOM 0 HB2 HIS A 75 77.413 -7.723 10.090 1.00 1.00 H new ATOM 0 HB3 HIS A 75 78.989 -8.316 10.575 1.00 1.00 H new ATOM 0 HD2 HIS A 75 77.388 -9.572 12.765 1.00 1.00 H new ATOM 0 HE1 HIS A 75 77.160 -5.966 14.953 1.00 1.00 H new ATOM 0 HE2 HIS A 75 76.803 -8.496 15.098 1.00 1.00 H new ATOM 1110 N CYS A 76 80.773 -5.577 8.991 1.00 1.00 N ATOM 1111 CA CYS A 76 81.598 -5.644 7.752 1.00 1.00 C ATOM 1112 C CYS A 76 82.765 -6.609 7.971 1.00 1.00 C ATOM 1113 O CYS A 76 83.737 -6.287 8.624 1.00 1.00 O ATOM 1114 CB CYS A 76 82.139 -4.250 7.426 1.00 1.00 C ATOM 1115 SG CYS A 76 82.452 -3.349 8.964 1.00 1.00 S ATOM 0 H CYS A 76 81.131 -4.955 9.716 1.00 1.00 H new ATOM 0 HA CYS A 76 80.986 -5.998 6.923 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.058 -4.332 6.846 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.422 -3.705 6.812 1.00 1.00 H new ATOM 0 HG CYS A 76 83.194 -4.073 9.748 1.00 1.00 H new ATOM 1120 N GLU A 77 82.673 -7.790 7.427 1.00 1.00 N ATOM 1121 CA GLU A 77 83.773 -8.780 7.599 1.00 1.00 C ATOM 1122 C GLU A 77 85.048 -8.235 6.949 1.00 1.00 C ATOM 1123 O GLU A 77 84.998 -7.509 5.977 1.00 1.00 O ATOM 1124 CB GLU A 77 83.374 -10.104 6.932 1.00 1.00 C ATOM 1125 CG GLU A 77 82.801 -11.055 7.985 1.00 1.00 C ATOM 1126 CD GLU A 77 83.946 -11.703 8.765 1.00 1.00 C ATOM 1127 OE1 GLU A 77 85.005 -11.100 8.835 1.00 1.00 O ATOM 1128 OE2 GLU A 77 83.745 -12.791 9.279 1.00 1.00 O ATOM 0 H GLU A 77 81.882 -8.113 6.870 1.00 1.00 H new ATOM 0 HA GLU A 77 83.953 -8.952 8.660 1.00 1.00 H new ATOM 0 HB2 GLU A 77 82.636 -9.922 6.151 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.241 -10.557 6.451 1.00 1.00 H new ATOM 0 HG2 GLU A 77 82.147 -10.510 8.665 1.00 1.00 H new ATOM 0 HG3 GLU A 77 82.194 -11.823 7.505 1.00 1.00 H new ATOM 1135 N LEU A 78 86.189 -8.580 7.479 1.00 1.00 N ATOM 1136 CA LEU A 78 87.462 -8.080 6.890 1.00 1.00 C ATOM 1137 C LEU A 78 87.457 -8.350 5.383 1.00 1.00 C ATOM 1138 O LEU A 78 87.864 -7.519 4.597 1.00 1.00 O ATOM 1139 CB LEU A 78 88.651 -8.805 7.543 1.00 1.00 C ATOM 1140 CG LEU A 78 89.136 -8.011 8.757 1.00 1.00 C ATOM 1141 CD1 LEU A 78 89.979 -6.824 8.289 1.00 1.00 C ATOM 1142 CD2 LEU A 78 87.929 -7.499 9.546 1.00 1.00 C ATOM 0 H LEU A 78 86.294 -9.185 8.293 1.00 1.00 H new ATOM 0 HA LEU A 78 87.555 -7.009 7.069 1.00 1.00 H new ATOM 0 HB2 LEU A 78 88.354 -9.809 7.848 1.00 1.00 H new ATOM 0 HB3 LEU A 78 89.461 -8.917 6.822 1.00 1.00 H new ATOM 0 HG LEU A 78 89.741 -8.656 9.394 1.00 1.00 H new ATOM 0 HD11 LEU A 78 90.324 -6.259 9.155 1.00 1.00 H new ATOM 0 HD12 LEU A 78 90.839 -7.188 7.727 1.00 1.00 H new ATOM 0 HD13 LEU A 78 89.376 -6.178 7.651 1.00 1.00 H new ATOM 0 HD21 LEU A 78 88.274 -6.933 10.411 1.00 1.00 H new ATOM 0 HD22 LEU A 78 87.324 -6.854 8.908 1.00 1.00 H new ATOM 0 HD23 LEU A 78 87.328 -8.344 9.881 1.00 1.00 H new