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 62 THR OG1 : rot -150:sc= -1.57 USER MOD Set 1.2: A 65 THR OG1 : rot 101:sc= 1.19 USER MOD Single : A 60 CYS SG : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 119:sc= -2.99! USER MOD Single : A 73 CYS SG : rot 75:sc= 1.29 USER MOD Single : A 74 ASN : amide:sc= -0.434 X(o=-0.43,f=-0.0058) USER MOD Single : A 75 HIS : no HD1:sc= -1.46 K(o=-1.5,f=-2.6!) USER MOD Single : A 76 CYS SG : rot -57:sc= -1.61! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.268 10.392 -6.907 1.00 1.00 N ATOM 878 CA GLY A 59 68.082 10.682 -6.048 1.00 1.00 C ATOM 879 C GLY A 59 67.720 9.437 -5.236 1.00 1.00 C ATOM 880 O GLY A 59 66.725 9.404 -4.541 1.00 1.00 O ATOM 0 HA2 GLY A 59 68.300 11.514 -5.379 1.00 1.00 H new ATOM 0 HA3 GLY A 59 67.237 10.983 -6.667 1.00 1.00 H new ATOM 884 N CYS A 60 68.523 8.412 -5.318 1.00 1.00 N ATOM 885 CA CYS A 60 68.229 7.169 -4.551 1.00 1.00 C ATOM 886 C CYS A 60 66.768 6.767 -4.764 1.00 1.00 C ATOM 887 O CYS A 60 66.197 6.999 -5.812 1.00 1.00 O ATOM 888 CB CYS A 60 68.482 7.415 -3.062 1.00 1.00 C ATOM 889 SG CYS A 60 70.053 8.290 -2.853 1.00 1.00 S ATOM 0 H CYS A 60 69.371 8.382 -5.884 1.00 1.00 H new ATOM 0 HA CYS A 60 68.878 6.366 -4.901 1.00 1.00 H new ATOM 0 HB2 CYS A 60 67.668 8.001 -2.636 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.507 6.467 -2.525 1.00 1.00 H new ATOM 0 HG CYS A 60 70.267 8.501 -1.588 1.00 1.00 H new ATOM 894 N GLY A 61 66.160 6.154 -3.784 1.00 1.00 N ATOM 895 CA GLY A 61 64.740 5.727 -3.939 1.00 1.00 C ATOM 896 C GLY A 61 64.684 4.512 -4.862 1.00 1.00 C ATOM 897 O GLY A 61 64.037 3.526 -4.571 1.00 1.00 O ATOM 0 H GLY A 61 66.585 5.931 -2.884 1.00 1.00 H new ATOM 0 HA2 GLY A 61 64.313 5.481 -2.967 1.00 1.00 H new ATOM 0 HA3 GLY A 61 64.145 6.541 -4.352 1.00 1.00 H new ATOM 901 N THR A 62 65.364 4.579 -5.973 1.00 1.00 N ATOM 902 CA THR A 62 65.363 3.438 -6.921 1.00 1.00 C ATOM 903 C THR A 62 65.576 2.137 -6.148 1.00 1.00 C ATOM 904 O THR A 62 66.468 2.019 -5.332 1.00 1.00 O ATOM 905 CB THR A 62 66.485 3.631 -7.943 1.00 1.00 C ATOM 906 OG1 THR A 62 67.741 3.490 -7.296 1.00 1.00 O ATOM 907 CG2 THR A 62 66.381 5.026 -8.561 1.00 1.00 C ATOM 0 H THR A 62 65.923 5.381 -6.264 1.00 1.00 H new ATOM 0 HA THR A 62 64.407 3.390 -7.443 1.00 1.00 H new ATOM 0 HB THR A 62 66.394 2.881 -8.729 1.00 1.00 H new ATOM 0 HG1 THR A 62 68.408 4.044 -7.752 1.00 1.00 H new ATOM 0 HG21 THR A 62 67.181 5.162 -9.289 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.417 5.133 -9.058 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.471 5.779 -7.778 1.00 1.00 H new ATOM 915 N ASP A 63 64.745 1.169 -6.394 1.00 1.00 N ATOM 916 CA ASP A 63 64.862 -0.133 -5.673 1.00 1.00 C ATOM 917 C ASP A 63 66.312 -0.626 -5.705 1.00 1.00 C ATOM 918 O ASP A 63 66.842 -1.066 -4.705 1.00 1.00 O ATOM 919 CB ASP A 63 63.958 -1.168 -6.345 1.00 1.00 C ATOM 920 CG ASP A 63 62.530 -0.625 -6.423 1.00 1.00 C ATOM 921 OD1 ASP A 63 62.237 0.084 -7.372 1.00 1.00 O ATOM 922 OD2 ASP A 63 61.753 -0.927 -5.532 1.00 1.00 O ATOM 0 H ASP A 63 63.982 1.220 -7.069 1.00 1.00 H new ATOM 0 HA ASP A 63 64.557 0.006 -4.636 1.00 1.00 H new ATOM 0 HB2 ASP A 63 64.327 -1.394 -7.345 1.00 1.00 H new ATOM 0 HB3 ASP A 63 63.973 -2.101 -5.781 1.00 1.00 H new ATOM 927 N ILE A 64 66.960 -0.554 -6.839 1.00 1.00 N ATOM 928 CA ILE A 64 68.377 -1.014 -6.924 1.00 1.00 C ATOM 929 C ILE A 64 69.121 -0.554 -5.669 1.00 1.00 C ATOM 930 O ILE A 64 70.108 -1.134 -5.273 1.00 1.00 O ATOM 931 CB ILE A 64 69.024 -0.431 -8.203 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.403 0.137 -7.861 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.139 0.685 -8.761 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.241 1.485 -7.156 1.00 1.00 C ATOM 0 H ILE A 64 66.568 -0.196 -7.710 1.00 1.00 H new ATOM 0 HA ILE A 64 68.427 -2.101 -6.980 1.00 1.00 H new ATOM 0 HB ILE A 64 69.128 -1.219 -8.949 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.945 -0.558 -7.219 1.00 1.00 H new ATOM 0 HG13 ILE A 64 70.993 0.259 -8.769 1.00 1.00 H new ATOM 0 HG21 ILE A 64 68.595 1.095 -9.662 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.155 0.283 -9.003 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.035 1.474 -8.016 1.00 1.00 H new ATOM 0 HD11 ILE A 64 71.224 1.889 -6.913 1.00 1.00 H new ATOM 0 HD12 ILE A 64 69.716 2.179 -7.813 1.00 1.00 H new ATOM 0 HD13 ILE A 64 69.667 1.349 -6.239 1.00 1.00 H new ATOM 946 N THR A 65 68.647 0.481 -5.036 1.00 1.00 N ATOM 947 CA THR A 65 69.328 0.967 -3.808 1.00 1.00 C ATOM 948 C THR A 65 69.174 -0.074 -2.695 1.00 1.00 C ATOM 949 O THR A 65 70.088 -0.323 -1.934 1.00 1.00 O ATOM 950 CB THR A 65 68.700 2.288 -3.360 1.00 1.00 C ATOM 951 OG1 THR A 65 68.560 3.148 -4.482 1.00 1.00 O ATOM 952 CG2 THR A 65 69.596 2.953 -2.314 1.00 1.00 C ATOM 0 H THR A 65 67.820 1.009 -5.315 1.00 1.00 H new ATOM 0 HA THR A 65 70.386 1.123 -4.019 1.00 1.00 H new ATOM 0 HB THR A 65 67.720 2.095 -2.925 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.633 3.124 -4.799 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.147 3.894 -1.996 1.00 1.00 H new ATOM 0 HG22 THR A 65 69.703 2.293 -1.453 1.00 1.00 H new ATOM 0 HG23 THR A 65 70.578 3.147 -2.746 1.00 1.00 H new ATOM 960 N VAL A 66 68.022 -0.683 -2.593 1.00 1.00 N ATOM 961 CA VAL A 66 67.805 -1.706 -1.528 1.00 1.00 C ATOM 962 C VAL A 66 68.297 -3.071 -2.016 1.00 1.00 C ATOM 963 O VAL A 66 69.063 -3.738 -1.351 1.00 1.00 O ATOM 964 CB VAL A 66 66.312 -1.791 -1.201 1.00 1.00 C ATOM 965 CG1 VAL A 66 66.124 -2.476 0.154 1.00 1.00 C ATOM 966 CG2 VAL A 66 65.723 -0.380 -1.143 1.00 1.00 C ATOM 0 H VAL A 66 67.221 -0.516 -3.202 1.00 1.00 H new ATOM 0 HA VAL A 66 68.360 -1.420 -0.634 1.00 1.00 H new ATOM 0 HB VAL A 66 65.803 -2.368 -1.974 1.00 1.00 H new ATOM 0 HG11 VAL A 66 65.061 -2.536 0.387 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.545 -3.481 0.115 1.00 1.00 H new ATOM 0 HG13 VAL A 66 66.632 -1.899 0.927 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.660 -0.439 -0.910 1.00 1.00 H new ATOM 0 HG22 VAL A 66 66.232 0.195 -0.370 1.00 1.00 H new ATOM 0 HG23 VAL A 66 65.857 0.110 -2.107 1.00 1.00 H new ATOM 976 N ILE A 67 67.860 -3.489 -3.175 1.00 1.00 N ATOM 977 CA ILE A 67 68.298 -4.811 -3.715 1.00 1.00 C ATOM 978 C ILE A 67 68.704 -4.639 -5.177 1.00 1.00 C ATOM 979 O ILE A 67 67.871 -4.487 -6.049 1.00 1.00 O ATOM 980 CB ILE A 67 67.146 -5.815 -3.615 1.00 1.00 C ATOM 981 CG1 ILE A 67 66.884 -6.143 -2.144 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.518 -7.096 -4.363 1.00 1.00 C ATOM 983 CD1 ILE A 67 65.602 -6.971 -2.025 1.00 1.00 C ATOM 0 H ILE A 67 67.217 -2.970 -3.773 1.00 1.00 H new ATOM 0 HA ILE A 67 69.145 -5.183 -3.138 1.00 1.00 H new ATOM 0 HB ILE A 67 66.249 -5.383 -4.058 1.00 1.00 H new ATOM 0 HG12 ILE A 67 67.726 -6.696 -1.728 1.00 1.00 H new ATOM 0 HG13 ILE A 67 66.790 -5.223 -1.567 1.00 1.00 H new ATOM 0 HG21 ILE A 67 66.698 -7.810 -4.292 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.707 -6.864 -5.411 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.415 -7.528 -3.920 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.416 -7.205 -0.977 1.00 1.00 H new ATOM 0 HD12 ILE A 67 64.763 -6.402 -2.425 1.00 1.00 H new ATOM 0 HD13 ILE A 67 65.713 -7.897 -2.589 1.00 1.00 H new ATOM 995 N CYS A 68 69.980 -4.653 -5.451 1.00 1.00 N ATOM 996 CA CYS A 68 70.449 -4.482 -6.855 1.00 1.00 C ATOM 997 C CYS A 68 70.871 -5.841 -7.422 1.00 1.00 C ATOM 998 O CYS A 68 71.322 -6.708 -6.701 1.00 1.00 O ATOM 999 CB CYS A 68 71.641 -3.525 -6.871 1.00 1.00 C ATOM 1000 SG CYS A 68 72.878 -4.080 -5.671 1.00 1.00 S ATOM 0 H CYS A 68 70.720 -4.776 -4.760 1.00 1.00 H new ATOM 0 HA CYS A 68 69.644 -4.073 -7.466 1.00 1.00 H new ATOM 0 HB2 CYS A 68 72.078 -3.488 -7.869 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.313 -2.514 -6.629 1.00 1.00 H new ATOM 0 HG CYS A 68 73.988 -4.358 -6.289 1.00 1.00 H new ATOM 1005 N PRO A 69 70.725 -6.033 -8.709 1.00 1.00 N ATOM 1006 CA PRO A 69 71.098 -7.312 -9.375 1.00 1.00 C ATOM 1007 C PRO A 69 72.408 -7.904 -8.837 1.00 1.00 C ATOM 1008 O PRO A 69 72.548 -9.104 -8.716 1.00 1.00 O ATOM 1009 CB PRO A 69 71.250 -6.917 -10.845 1.00 1.00 C ATOM 1010 CG PRO A 69 70.344 -5.743 -11.034 1.00 1.00 C ATOM 1011 CD PRO A 69 70.194 -5.055 -9.672 1.00 1.00 C ATOM 0 HA PRO A 69 70.353 -8.088 -9.202 1.00 1.00 H new ATOM 0 HB2 PRO A 69 72.283 -6.658 -11.078 1.00 1.00 H new ATOM 0 HB3 PRO A 69 70.971 -7.739 -11.504 1.00 1.00 H new ATOM 0 HG2 PRO A 69 70.758 -5.053 -11.769 1.00 1.00 H new ATOM 0 HG3 PRO A 69 69.373 -6.064 -11.411 1.00 1.00 H new ATOM 0 HD2 PRO A 69 70.751 -4.119 -9.636 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.152 -4.814 -9.461 1.00 1.00 H new ATOM 1019 N TRP A 70 73.372 -7.078 -8.521 1.00 1.00 N ATOM 1020 CA TRP A 70 74.664 -7.619 -8.004 1.00 1.00 C ATOM 1021 C TRP A 70 74.514 -8.006 -6.527 1.00 1.00 C ATOM 1022 O TRP A 70 75.304 -8.761 -5.995 1.00 1.00 O ATOM 1023 CB TRP A 70 75.783 -6.572 -8.159 1.00 1.00 C ATOM 1024 CG TRP A 70 75.180 -5.223 -8.388 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.094 -4.243 -7.460 1.00 1.00 C ATOM 1026 CD2 TRP A 70 74.579 -4.689 -9.604 1.00 1.00 C ATOM 1027 NE1 TRP A 70 74.480 -3.142 -8.027 1.00 1.00 N ATOM 1028 CE2 TRP A 70 74.143 -3.367 -9.347 1.00 1.00 C ATOM 1029 CE3 TRP A 70 74.372 -5.217 -10.890 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 73.523 -2.596 -10.334 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 73.750 -4.446 -11.884 1.00 1.00 C ATOM 1032 CH2 TRP A 70 73.327 -3.139 -11.608 1.00 1.00 C ATOM 0 H TRP A 70 73.322 -6.062 -8.598 1.00 1.00 H new ATOM 0 HA TRP A 70 74.929 -8.504 -8.582 1.00 1.00 H new ATOM 0 HB2 TRP A 70 76.406 -6.556 -7.265 1.00 1.00 H new ATOM 0 HB3 TRP A 70 76.431 -6.838 -8.994 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.448 -4.310 -6.442 1.00 1.00 H new ATOM 0 HE1 TRP A 70 74.298 -2.270 -7.531 1.00 1.00 H new ATOM 0 HE3 TRP A 70 74.694 -6.223 -11.115 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 73.198 -1.590 -10.115 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 73.596 -4.863 -12.868 1.00 1.00 H new ATOM 0 HH2 TRP A 70 72.850 -2.551 -12.378 1.00 1.00 H new ATOM 1043 N GLU A 71 73.511 -7.503 -5.860 1.00 1.00 N ATOM 1044 CA GLU A 71 73.327 -7.857 -4.422 1.00 1.00 C ATOM 1045 C GLU A 71 72.845 -9.308 -4.317 1.00 1.00 C ATOM 1046 O GLU A 71 72.721 -9.854 -3.238 1.00 1.00 O ATOM 1047 CB GLU A 71 72.289 -6.917 -3.785 1.00 1.00 C ATOM 1048 CG GLU A 71 72.961 -6.074 -2.699 1.00 1.00 C ATOM 1049 CD GLU A 71 73.387 -6.979 -1.541 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.672 -7.927 -1.262 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.420 -6.707 -0.953 1.00 1.00 O ATOM 0 H GLU A 71 72.814 -6.866 -6.245 1.00 1.00 H new ATOM 0 HA GLU A 71 74.275 -7.749 -3.895 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.854 -6.269 -4.546 1.00 1.00 H new ATOM 0 HB3 GLU A 71 71.472 -7.497 -3.356 1.00 1.00 H new ATOM 0 HG2 GLU A 71 73.829 -5.558 -3.109 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.274 -5.307 -2.341 1.00 1.00 H new ATOM 1058 N ALA A 72 72.572 -9.936 -5.428 1.00 1.00 N ATOM 1059 CA ALA A 72 72.099 -11.349 -5.387 1.00 1.00 C ATOM 1060 C ALA A 72 73.231 -12.251 -4.891 1.00 1.00 C ATOM 1061 O ALA A 72 73.101 -13.458 -4.840 1.00 1.00 O ATOM 1062 CB ALA A 72 71.676 -11.787 -6.791 1.00 1.00 C ATOM 0 H ALA A 72 72.656 -9.533 -6.361 1.00 1.00 H new ATOM 0 HA ALA A 72 71.248 -11.428 -4.710 1.00 1.00 H new ATOM 0 HB1 ALA A 72 71.330 -12.820 -6.761 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.870 -11.145 -7.145 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.526 -11.709 -7.468 1.00 1.00 H new ATOM 1068 N CYS A 73 74.343 -11.674 -4.524 1.00 1.00 N ATOM 1069 CA CYS A 73 75.484 -12.497 -4.033 1.00 1.00 C ATOM 1070 C CYS A 73 74.994 -13.450 -2.941 1.00 1.00 C ATOM 1071 O CYS A 73 75.547 -14.512 -2.739 1.00 1.00 O ATOM 1072 CB CYS A 73 76.565 -11.578 -3.459 1.00 1.00 C ATOM 1073 SG CYS A 73 77.288 -10.590 -4.792 1.00 1.00 S ATOM 0 H CYS A 73 74.510 -10.668 -4.543 1.00 1.00 H new ATOM 0 HA CYS A 73 75.898 -13.074 -4.860 1.00 1.00 H new ATOM 0 HB2 CYS A 73 76.136 -10.925 -2.699 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.339 -12.170 -2.970 1.00 1.00 H new ATOM 0 HG CYS A 73 76.459 -9.649 -5.133 1.00 1.00 H new ATOM 1078 N ASN A 74 73.961 -13.077 -2.234 1.00 1.00 N ATOM 1079 CA ASN A 74 73.431 -13.956 -1.151 1.00 1.00 C ATOM 1080 C ASN A 74 74.448 -14.039 -0.008 1.00 1.00 C ATOM 1081 O ASN A 74 74.087 -14.142 1.147 1.00 1.00 O ATOM 1082 CB ASN A 74 73.168 -15.361 -1.706 1.00 1.00 C ATOM 1083 CG ASN A 74 72.166 -16.085 -0.805 1.00 1.00 C ATOM 1084 OD1 ASN A 74 71.066 -16.389 -1.221 1.00 1.00 O ATOM 1085 ND2 ASN A 74 72.502 -16.376 0.422 1.00 1.00 N ATOM 0 H ASN A 74 73.459 -12.198 -2.360 1.00 1.00 H new ATOM 0 HA ASN A 74 72.498 -13.536 -0.775 1.00 1.00 H new ATOM 0 HB2 ASN A 74 72.779 -15.295 -2.722 1.00 1.00 H new ATOM 0 HB3 ASN A 74 74.100 -15.924 -1.757 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.841 -16.858 1.031 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.426 -16.121 0.772 1.00 1.00 H new ATOM 1092 N HIS A 75 75.715 -13.996 -0.319 1.00 1.00 N ATOM 1093 CA HIS A 75 76.748 -14.073 0.752 1.00 1.00 C ATOM 1094 C HIS A 75 76.984 -12.676 1.332 1.00 1.00 C ATOM 1095 O HIS A 75 76.533 -12.362 2.415 1.00 1.00 O ATOM 1096 CB HIS A 75 78.053 -14.616 0.161 1.00 1.00 C ATOM 1097 CG HIS A 75 78.927 -15.138 1.268 1.00 1.00 C ATOM 1098 ND1 HIS A 75 78.576 -16.245 2.027 1.00 1.00 N ATOM 1099 CD2 HIS A 75 80.140 -14.717 1.756 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.557 -16.451 2.923 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.533 -15.549 2.800 1.00 1.00 N ATOM 0 H HIS A 75 76.079 -13.911 -1.268 1.00 1.00 H new ATOM 0 HA HIS A 75 76.407 -14.739 1.545 1.00 1.00 H new ATOM 0 HB2 HIS A 75 77.838 -15.411 -0.553 1.00 1.00 H new ATOM 0 HB3 HIS A 75 78.572 -13.829 -0.386 1.00 1.00 H new ATOM 0 HD2 HIS A 75 80.702 -13.872 1.387 1.00 1.00 H new ATOM 0 HE1 HIS A 75 79.555 -17.248 3.652 1.00 1.00 H new ATOM 0 HE2 HIS A 75 81.387 -15.483 3.354 1.00 1.00 H new ATOM 1110 N CYS A 76 77.686 -11.837 0.618 1.00 1.00 N ATOM 1111 CA CYS A 76 77.954 -10.458 1.119 1.00 1.00 C ATOM 1112 C CYS A 76 78.839 -10.525 2.367 1.00 1.00 C ATOM 1113 O CYS A 76 79.599 -9.619 2.648 1.00 1.00 O ATOM 1114 CB CYS A 76 76.625 -9.767 1.456 1.00 1.00 C ATOM 1115 SG CYS A 76 76.300 -9.910 3.231 1.00 1.00 S ATOM 0 H CYS A 76 78.087 -12.049 -0.295 1.00 1.00 H new ATOM 0 HA CYS A 76 78.470 -9.886 0.348 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.666 -8.717 1.167 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.813 -10.222 0.889 1.00 1.00 H new ATOM 0 HG CYS A 76 76.299 -11.164 3.572 1.00 1.00 H new ATOM 1120 N GLU A 77 78.748 -11.585 3.121 1.00 1.00 N ATOM 1121 CA GLU A 77 79.584 -11.698 4.349 1.00 1.00 C ATOM 1122 C GLU A 77 81.051 -11.436 4.000 1.00 1.00 C ATOM 1123 O GLU A 77 81.485 -10.304 3.918 1.00 1.00 O ATOM 1124 CB GLU A 77 79.440 -13.103 4.937 1.00 1.00 C ATOM 1125 CG GLU A 77 78.052 -13.256 5.563 1.00 1.00 C ATOM 1126 CD GLU A 77 77.971 -12.412 6.837 1.00 1.00 C ATOM 1127 OE1 GLU A 77 78.445 -12.874 7.861 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.435 -11.318 6.766 1.00 1.00 O ATOM 0 H GLU A 77 78.132 -12.377 2.940 1.00 1.00 H new ATOM 0 HA GLU A 77 79.252 -10.962 5.081 1.00 1.00 H new ATOM 0 HB2 GLU A 77 79.583 -13.851 4.157 1.00 1.00 H new ATOM 0 HB3 GLU A 77 80.210 -13.275 5.689 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.285 -12.940 4.855 1.00 1.00 H new ATOM 0 HG3 GLU A 77 77.859 -14.303 5.795 1.00 1.00 H new ATOM 1135 N LEU A 78 81.821 -12.471 3.801 1.00 1.00 N ATOM 1136 CA LEU A 78 83.260 -12.274 3.466 1.00 1.00 C ATOM 1137 C LEU A 78 83.952 -11.581 4.644 1.00 1.00 C ATOM 1138 O LEU A 78 83.507 -10.555 5.120 1.00 1.00 O ATOM 1139 CB LEU A 78 83.377 -11.407 2.202 1.00 1.00 C ATOM 1140 CG LEU A 78 84.511 -11.932 1.320 1.00 1.00 C ATOM 1141 CD1 LEU A 78 85.792 -12.048 2.149 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.133 -13.310 0.773 1.00 1.00 C ATOM 0 H LEU A 78 81.516 -13.443 3.856 1.00 1.00 H new ATOM 0 HA LEU A 78 83.736 -13.236 3.279 1.00 1.00 H new ATOM 0 HB2 LEU A 78 82.437 -11.423 1.650 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.568 -10.370 2.477 1.00 1.00 H new ATOM 0 HG LEU A 78 84.676 -11.243 0.492 1.00 1.00 H new ATOM 0 HD11 LEU A 78 86.600 -12.422 1.520 1.00 1.00 H new ATOM 0 HD12 LEU A 78 86.062 -11.067 2.541 1.00 1.00 H new ATOM 0 HD13 LEU A 78 85.628 -12.737 2.977 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.940 -13.686 0.144 1.00 1.00 H new ATOM 0 HD22 LEU A 78 83.969 -13.998 1.602 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.220 -13.229 0.182 1.00 1.00 H new