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 62:sc= -1.46! USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0259 USER MOD Single : A 65 THR OG1 : rot 96:sc= -0.0461! USER MOD Single : A 68 CYS SG : rot 2:sc= -0.449 USER MOD Single : A 73 CYS SG : rot -80:sc= -1.89! USER MOD Single : A 74 ASN : amide:sc= -2.71! C(o=-2.7!,f=-4.4!) USER MOD Single : A 75 HIS : no HD1:sc= -0.265 X(o=-0.26,f=-0.38) USER MOD Single : A 76 CYS SG : rot -72:sc= -2.51! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.322 -6.151 8.601 1.00 1.00 N ATOM 878 CA GLY A 59 75.488 -5.496 9.261 1.00 1.00 C ATOM 879 C GLY A 59 75.113 -4.074 9.679 1.00 1.00 C ATOM 880 O GLY A 59 75.900 -3.158 9.560 1.00 1.00 O ATOM 0 HA2 GLY A 59 75.795 -6.073 10.134 1.00 1.00 H new ATOM 0 HA3 GLY A 59 76.338 -5.473 8.579 1.00 1.00 H new ATOM 884 N CYS A 60 73.917 -3.885 10.168 1.00 1.00 N ATOM 885 CA CYS A 60 73.482 -2.524 10.597 1.00 1.00 C ATOM 886 C CYS A 60 71.967 -2.524 10.807 1.00 1.00 C ATOM 887 O CYS A 60 71.480 -2.752 11.896 1.00 1.00 O ATOM 888 CB CYS A 60 73.846 -1.501 9.515 1.00 1.00 C ATOM 889 SG CYS A 60 75.381 -0.658 9.972 1.00 1.00 S ATOM 0 H CYS A 60 73.219 -4.619 10.289 1.00 1.00 H new ATOM 0 HA CYS A 60 73.984 -2.258 11.527 1.00 1.00 H new ATOM 0 HB2 CYS A 60 73.965 -2.000 8.553 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.041 -0.776 9.400 1.00 1.00 H new ATOM 0 HG CYS A 60 76.347 -1.525 10.044 1.00 1.00 H new ATOM 894 N GLY A 61 71.221 -2.271 9.763 1.00 1.00 N ATOM 895 CA GLY A 61 69.734 -2.255 9.880 1.00 1.00 C ATOM 896 C GLY A 61 69.157 -3.471 9.155 1.00 1.00 C ATOM 897 O GLY A 61 68.862 -3.421 7.978 1.00 1.00 O ATOM 0 H GLY A 61 71.581 -2.074 8.829 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.440 -2.270 10.930 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.334 -1.337 9.450 1.00 1.00 H new ATOM 901 N THR A 62 68.996 -4.563 9.849 1.00 1.00 N ATOM 902 CA THR A 62 68.438 -5.785 9.201 1.00 1.00 C ATOM 903 C THR A 62 66.978 -5.538 8.811 1.00 1.00 C ATOM 904 O THR A 62 66.153 -6.429 8.860 1.00 1.00 O ATOM 905 CB THR A 62 68.511 -6.959 10.180 1.00 1.00 C ATOM 906 OG1 THR A 62 67.519 -6.798 11.184 1.00 1.00 O ATOM 907 CG2 THR A 62 69.895 -7.000 10.829 1.00 1.00 C ATOM 0 H THR A 62 69.227 -4.663 10.838 1.00 1.00 H new ATOM 0 HA THR A 62 69.018 -6.018 8.308 1.00 1.00 H new ATOM 0 HB THR A 62 68.337 -7.892 9.643 1.00 1.00 H new ATOM 0 HG1 THR A 62 67.563 -7.550 11.811 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.945 -7.837 11.526 1.00 1.00 H new ATOM 0 HG22 THR A 62 70.655 -7.124 10.058 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.072 -6.069 11.367 1.00 1.00 H new ATOM 915 N ASP A 63 66.652 -4.335 8.424 1.00 1.00 N ATOM 916 CA ASP A 63 65.247 -4.032 8.032 1.00 1.00 C ATOM 917 C ASP A 63 64.923 -4.728 6.709 1.00 1.00 C ATOM 918 O ASP A 63 63.845 -4.576 6.168 1.00 1.00 O ATOM 919 CB ASP A 63 65.080 -2.520 7.866 1.00 1.00 C ATOM 920 CG ASP A 63 63.592 -2.179 7.759 1.00 1.00 C ATOM 921 OD1 ASP A 63 62.797 -3.102 7.694 1.00 1.00 O ATOM 922 OD2 ASP A 63 63.274 -1.002 7.745 1.00 1.00 O ATOM 0 H ASP A 63 67.299 -3.549 8.362 1.00 1.00 H new ATOM 0 HA ASP A 63 64.569 -4.391 8.806 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.523 -1.999 8.715 1.00 1.00 H new ATOM 0 HB3 ASP A 63 65.607 -2.181 6.974 1.00 1.00 H new ATOM 927 N ILE A 64 65.842 -5.489 6.178 1.00 1.00 N ATOM 928 CA ILE A 64 65.571 -6.187 4.888 1.00 1.00 C ATOM 929 C ILE A 64 66.357 -7.496 4.821 1.00 1.00 C ATOM 930 O ILE A 64 65.857 -8.496 4.351 1.00 1.00 O ATOM 931 CB ILE A 64 65.994 -5.297 3.724 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.612 -5.970 2.404 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.508 -5.085 3.767 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.096 -6.169 2.352 1.00 1.00 C ATOM 0 H ILE A 64 66.765 -5.657 6.579 1.00 1.00 H new ATOM 0 HA ILE A 64 64.504 -6.401 4.825 1.00 1.00 H new ATOM 0 HB ILE A 64 65.490 -4.334 3.802 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.938 -5.357 1.564 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.119 -6.931 2.313 1.00 1.00 H new ATOM 0 HG21 ILE A 64 67.810 -4.449 2.935 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.782 -4.607 4.707 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.013 -6.048 3.689 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.824 -6.648 1.412 1.00 1.00 H new ATOM 0 HD12 ILE A 64 63.783 -6.799 3.184 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.599 -5.201 2.423 1.00 1.00 H new ATOM 946 N THR A 65 67.587 -7.486 5.275 1.00 1.00 N ATOM 947 CA THR A 65 68.435 -8.720 5.237 1.00 1.00 C ATOM 948 C THR A 65 69.225 -8.768 3.926 1.00 1.00 C ATOM 949 O THR A 65 70.282 -9.363 3.856 1.00 1.00 O ATOM 950 CB THR A 65 67.560 -9.976 5.335 1.00 1.00 C ATOM 951 OG1 THR A 65 66.473 -9.726 6.214 1.00 1.00 O ATOM 952 CG2 THR A 65 68.394 -11.141 5.871 1.00 1.00 C ATOM 0 H THR A 65 68.045 -6.667 5.675 1.00 1.00 H new ATOM 0 HA THR A 65 69.121 -8.691 6.084 1.00 1.00 H new ATOM 0 HB THR A 65 67.178 -10.231 4.347 1.00 1.00 H new ATOM 0 HG1 THR A 65 65.685 -9.463 5.694 1.00 1.00 H new ATOM 0 HG21 THR A 65 67.771 -12.033 5.940 1.00 1.00 H new ATOM 0 HG22 THR A 65 69.228 -11.332 5.196 1.00 1.00 H new ATOM 0 HG23 THR A 65 68.778 -10.889 6.860 1.00 1.00 H new ATOM 960 N VAL A 66 68.718 -8.161 2.882 1.00 1.00 N ATOM 961 CA VAL A 66 69.443 -8.195 1.576 1.00 1.00 C ATOM 962 C VAL A 66 69.538 -6.790 0.972 1.00 1.00 C ATOM 963 O VAL A 66 70.581 -6.167 1.002 1.00 1.00 O ATOM 964 CB VAL A 66 68.692 -9.113 0.608 1.00 1.00 C ATOM 965 CG1 VAL A 66 69.611 -9.492 -0.555 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.255 -10.381 1.345 1.00 1.00 C ATOM 0 H VAL A 66 67.838 -7.646 2.878 1.00 1.00 H new ATOM 0 HA VAL A 66 70.452 -8.571 1.744 1.00 1.00 H new ATOM 0 HB VAL A 66 67.814 -8.594 0.223 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.076 -10.146 -1.244 1.00 1.00 H new ATOM 0 HG12 VAL A 66 69.924 -8.590 -1.080 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.489 -10.011 -0.171 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.720 -11.036 0.657 1.00 1.00 H new ATOM 0 HG22 VAL A 66 69.133 -10.899 1.730 1.00 1.00 H new ATOM 0 HG23 VAL A 66 67.600 -10.113 2.174 1.00 1.00 H new ATOM 976 N ILE A 67 68.469 -6.293 0.402 1.00 1.00 N ATOM 977 CA ILE A 67 68.521 -4.932 -0.227 1.00 1.00 C ATOM 978 C ILE A 67 67.291 -4.107 0.162 1.00 1.00 C ATOM 979 O ILE A 67 66.233 -4.235 -0.422 1.00 1.00 O ATOM 980 CB ILE A 67 68.568 -5.082 -1.752 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.945 -5.603 -2.170 1.00 1.00 C ATOM 982 CG2 ILE A 67 68.319 -3.722 -2.407 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.861 -6.197 -3.577 1.00 1.00 C ATOM 0 H ILE A 67 67.567 -6.765 0.344 1.00 1.00 H new ATOM 0 HA ILE A 67 69.413 -4.417 0.128 1.00 1.00 H new ATOM 0 HB ILE A 67 67.799 -5.786 -2.071 1.00 1.00 H new ATOM 0 HG12 ILE A 67 70.674 -4.793 -2.149 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.289 -6.359 -1.464 1.00 1.00 H new ATOM 0 HG21 ILE A 67 68.352 -3.829 -3.491 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.339 -3.349 -2.109 1.00 1.00 H new ATOM 0 HG23 ILE A 67 69.088 -3.018 -2.088 1.00 1.00 H new ATOM 0 HD11 ILE A 67 70.842 -6.568 -3.874 1.00 1.00 H new ATOM 0 HD12 ILE A 67 69.145 -7.019 -3.583 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.536 -5.428 -4.278 1.00 1.00 H new ATOM 995 N CYS A 68 67.427 -3.257 1.142 1.00 1.00 N ATOM 996 CA CYS A 68 66.278 -2.412 1.576 1.00 1.00 C ATOM 997 C CYS A 68 65.882 -1.473 0.432 1.00 1.00 C ATOM 998 O CYS A 68 66.706 -1.088 -0.373 1.00 1.00 O ATOM 999 CB CYS A 68 66.695 -1.576 2.791 1.00 1.00 C ATOM 1000 SG CYS A 68 67.824 -0.264 2.261 1.00 1.00 S ATOM 0 H CYS A 68 68.291 -3.110 1.665 1.00 1.00 H new ATOM 0 HA CYS A 68 65.434 -3.049 1.840 1.00 1.00 H new ATOM 0 HB2 CYS A 68 65.815 -1.143 3.267 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.180 -2.210 3.533 1.00 1.00 H new ATOM 0 HG CYS A 68 67.976 -0.317 0.971 1.00 1.00 H new ATOM 1005 N PRO A 69 64.629 -1.102 0.356 1.00 1.00 N ATOM 1006 CA PRO A 69 64.134 -0.189 -0.715 1.00 1.00 C ATOM 1007 C PRO A 69 64.789 1.195 -0.638 1.00 1.00 C ATOM 1008 O PRO A 69 64.661 2.003 -1.537 1.00 1.00 O ATOM 1009 CB PRO A 69 62.622 -0.091 -0.462 1.00 1.00 C ATOM 1010 CG PRO A 69 62.422 -0.528 0.952 1.00 1.00 C ATOM 1011 CD PRO A 69 63.554 -1.504 1.276 1.00 1.00 C ATOM 0 HA PRO A 69 64.374 -0.567 -1.709 1.00 1.00 H new ATOM 0 HB2 PRO A 69 62.265 0.928 -0.612 1.00 1.00 H new ATOM 0 HB3 PRO A 69 62.067 -0.728 -1.151 1.00 1.00 H new ATOM 0 HG2 PRO A 69 62.443 0.327 1.628 1.00 1.00 H new ATOM 0 HG3 PRO A 69 61.451 -1.007 1.075 1.00 1.00 H new ATOM 0 HD2 PRO A 69 63.866 -1.425 2.317 1.00 1.00 H new ATOM 0 HD3 PRO A 69 63.251 -2.538 1.112 1.00 1.00 H new ATOM 1019 N TRP A 70 65.497 1.473 0.425 1.00 1.00 N ATOM 1020 CA TRP A 70 66.161 2.801 0.546 1.00 1.00 C ATOM 1021 C TRP A 70 67.455 2.788 -0.271 1.00 1.00 C ATOM 1022 O TRP A 70 68.316 3.628 -0.107 1.00 1.00 O ATOM 1023 CB TRP A 70 66.482 3.086 2.018 1.00 1.00 C ATOM 1024 CG TRP A 70 67.207 4.389 2.128 1.00 1.00 C ATOM 1025 CD1 TRP A 70 66.872 5.522 1.472 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.381 4.712 2.930 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.763 6.521 1.817 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.713 6.072 2.713 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.182 3.967 3.813 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.802 6.669 3.353 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.276 4.564 4.456 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.586 5.911 4.228 1.00 1.00 C ATOM 0 H TRP A 70 65.643 0.840 1.211 1.00 1.00 H new ATOM 0 HA TRP A 70 65.497 3.579 0.170 1.00 1.00 H new ATOM 0 HB2 TRP A 70 65.562 3.119 2.602 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.092 2.282 2.430 1.00 1.00 H new ATOM 0 HD1 TRP A 70 66.042 5.630 0.789 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.724 7.473 1.454 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.953 2.928 3.997 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.036 7.708 3.173 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 70.884 3.981 5.132 1.00 1.00 H new ATOM 0 HH2 TRP A 70 71.430 6.364 4.728 1.00 1.00 H new ATOM 1043 N GLU A 71 67.593 1.834 -1.154 1.00 1.00 N ATOM 1044 CA GLU A 71 68.824 1.751 -1.993 1.00 1.00 C ATOM 1045 C GLU A 71 68.533 2.366 -3.366 1.00 1.00 C ATOM 1046 O GLU A 71 69.430 2.745 -4.093 1.00 1.00 O ATOM 1047 CB GLU A 71 69.219 0.273 -2.160 1.00 1.00 C ATOM 1048 CG GLU A 71 70.551 0.015 -1.453 1.00 1.00 C ATOM 1049 CD GLU A 71 71.092 -1.355 -1.867 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.442 -1.507 -3.026 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.146 -2.230 -1.018 1.00 1.00 O ATOM 0 H GLU A 71 66.902 1.105 -1.331 1.00 1.00 H new ATOM 0 HA GLU A 71 69.641 2.293 -1.517 1.00 1.00 H new ATOM 0 HB2 GLU A 71 68.444 -0.370 -1.743 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.304 0.026 -3.218 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.268 0.794 -1.711 1.00 1.00 H new ATOM 0 HG3 GLU A 71 70.414 0.052 -0.372 1.00 1.00 H new ATOM 1058 N ALA A 72 67.282 2.458 -3.727 1.00 1.00 N ATOM 1059 CA ALA A 72 66.921 3.037 -5.052 1.00 1.00 C ATOM 1060 C ALA A 72 67.492 4.451 -5.181 1.00 1.00 C ATOM 1061 O ALA A 72 67.840 4.891 -6.259 1.00 1.00 O ATOM 1062 CB ALA A 72 65.398 3.092 -5.183 1.00 1.00 C ATOM 0 H ALA A 72 66.491 2.156 -3.158 1.00 1.00 H new ATOM 0 HA ALA A 72 67.338 2.410 -5.840 1.00 1.00 H new ATOM 0 HB1 ALA A 72 65.131 3.515 -6.151 1.00 1.00 H new ATOM 0 HB2 ALA A 72 64.989 2.085 -5.102 1.00 1.00 H new ATOM 0 HB3 ALA A 72 64.987 3.715 -4.389 1.00 1.00 H new ATOM 1068 N CYS A 73 67.589 5.172 -4.098 1.00 1.00 N ATOM 1069 CA CYS A 73 68.136 6.556 -4.178 1.00 1.00 C ATOM 1070 C CYS A 73 69.465 6.533 -4.936 1.00 1.00 C ATOM 1071 O CYS A 73 70.484 6.128 -4.412 1.00 1.00 O ATOM 1072 CB CYS A 73 68.358 7.103 -2.766 1.00 1.00 C ATOM 1073 SG CYS A 73 68.825 5.749 -1.660 1.00 1.00 S ATOM 0 H CYS A 73 67.315 4.865 -3.165 1.00 1.00 H new ATOM 0 HA CYS A 73 67.429 7.197 -4.704 1.00 1.00 H new ATOM 0 HB2 CYS A 73 69.139 7.863 -2.778 1.00 1.00 H new ATOM 0 HB3 CYS A 73 67.450 7.585 -2.404 1.00 1.00 H new ATOM 0 HG CYS A 73 67.761 5.090 -1.308 1.00 1.00 H new ATOM 1078 N ASN A 74 69.462 6.961 -6.170 1.00 1.00 N ATOM 1079 CA ASN A 74 70.722 6.961 -6.967 1.00 1.00 C ATOM 1080 C ASN A 74 71.470 8.278 -6.744 1.00 1.00 C ATOM 1081 O ASN A 74 72.237 8.416 -5.813 1.00 1.00 O ATOM 1082 CB ASN A 74 70.383 6.811 -8.453 1.00 1.00 C ATOM 1083 CG ASN A 74 69.123 7.617 -8.773 1.00 1.00 C ATOM 1084 OD1 ASN A 74 68.041 7.274 -8.339 1.00 1.00 O ATOM 1085 ND2 ASN A 74 69.217 8.683 -9.520 1.00 1.00 N ATOM 0 H ASN A 74 68.639 7.311 -6.661 1.00 1.00 H new ATOM 0 HA ASN A 74 71.352 6.130 -6.651 1.00 1.00 H new ATOM 0 HB2 ASN A 74 71.216 7.160 -9.064 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.227 5.760 -8.697 1.00 1.00 H new ATOM 0 HD21 ASN A 74 68.383 9.227 -9.739 1.00 1.00 H new ATOM 0 HD22 ASN A 74 70.125 8.972 -9.885 1.00 1.00 H new ATOM 1092 N HIS A 75 71.255 9.243 -7.597 1.00 1.00 N ATOM 1093 CA HIS A 75 71.954 10.550 -7.442 1.00 1.00 C ATOM 1094 C HIS A 75 73.466 10.335 -7.545 1.00 1.00 C ATOM 1095 O HIS A 75 74.046 9.578 -6.795 1.00 1.00 O ATOM 1096 CB HIS A 75 71.611 11.157 -6.077 1.00 1.00 C ATOM 1097 CG HIS A 75 71.931 12.626 -6.088 1.00 1.00 C ATOM 1098 ND1 HIS A 75 71.666 13.433 -7.184 1.00 1.00 N ATOM 1099 CD2 HIS A 75 72.496 13.450 -5.143 1.00 1.00 C ATOM 1100 CE1 HIS A 75 72.066 14.680 -6.878 1.00 1.00 C ATOM 1101 NE2 HIS A 75 72.577 14.744 -5.648 1.00 1.00 N ATOM 0 H HIS A 75 70.624 9.182 -8.396 1.00 1.00 H new ATOM 0 HA HIS A 75 71.631 11.231 -8.230 1.00 1.00 H new ATOM 0 HB2 HIS A 75 70.555 11.006 -5.855 1.00 1.00 H new ATOM 0 HB3 HIS A 75 72.177 10.656 -5.292 1.00 1.00 H new ATOM 0 HD2 HIS A 75 72.825 13.141 -4.162 1.00 1.00 H new ATOM 0 HE1 HIS A 75 71.984 15.525 -7.546 1.00 1.00 H new ATOM 0 HE2 HIS A 75 72.949 15.568 -5.176 1.00 1.00 H new ATOM 1110 N CYS A 76 74.104 10.999 -8.471 1.00 1.00 N ATOM 1111 CA CYS A 76 75.578 10.842 -8.632 1.00 1.00 C ATOM 1112 C CYS A 76 75.886 9.458 -9.212 1.00 1.00 C ATOM 1113 O CYS A 76 76.788 9.296 -10.009 1.00 1.00 O ATOM 1114 CB CYS A 76 76.263 11.002 -7.268 1.00 1.00 C ATOM 1115 SG CYS A 76 76.653 9.370 -6.589 1.00 1.00 S ATOM 0 H CYS A 76 73.665 11.646 -9.126 1.00 1.00 H new ATOM 0 HA CYS A 76 75.954 11.606 -9.313 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.175 11.590 -7.374 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.611 11.545 -6.584 1.00 1.00 H new ATOM 0 HG CYS A 76 75.558 8.790 -6.197 1.00 1.00 H new ATOM 1120 N GLU A 77 75.145 8.459 -8.819 1.00 1.00 N ATOM 1121 CA GLU A 77 75.401 7.091 -9.350 1.00 1.00 C ATOM 1122 C GLU A 77 74.955 7.017 -10.812 1.00 1.00 C ATOM 1123 O GLU A 77 73.818 7.296 -11.138 1.00 1.00 O ATOM 1124 CB GLU A 77 74.616 6.069 -8.523 1.00 1.00 C ATOM 1125 CG GLU A 77 75.333 5.829 -7.193 1.00 1.00 C ATOM 1126 CD GLU A 77 76.561 4.946 -7.426 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.464 4.031 -8.227 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.576 5.201 -6.800 1.00 1.00 O ATOM 0 H GLU A 77 74.375 8.531 -8.154 1.00 1.00 H new ATOM 0 HA GLU A 77 76.466 6.870 -9.286 1.00 1.00 H new ATOM 0 HB2 GLU A 77 73.604 6.432 -8.342 1.00 1.00 H new ATOM 0 HB3 GLU A 77 74.525 5.133 -9.073 1.00 1.00 H new ATOM 0 HG2 GLU A 77 75.634 6.780 -6.753 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.657 5.350 -6.485 1.00 1.00 H new ATOM 1135 N LEU A 78 75.840 6.640 -11.695 1.00 1.00 N ATOM 1136 CA LEU A 78 75.463 6.546 -13.133 1.00 1.00 C ATOM 1137 C LEU A 78 74.824 5.181 -13.399 1.00 1.00 C ATOM 1138 O LEU A 78 75.151 4.505 -14.354 1.00 1.00 O ATOM 1139 CB LEU A 78 76.717 6.709 -14.002 1.00 1.00 C ATOM 1140 CG LEU A 78 76.313 7.153 -15.409 1.00 1.00 C ATOM 1141 CD1 LEU A 78 76.199 8.678 -15.451 1.00 1.00 C ATOM 1142 CD2 LEU A 78 77.374 6.694 -16.411 1.00 1.00 C ATOM 0 H LEU A 78 76.807 6.393 -11.482 1.00 1.00 H new ATOM 0 HA LEU A 78 74.751 7.334 -13.379 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.387 7.444 -13.556 1.00 1.00 H new ATOM 0 HB3 LEU A 78 77.263 5.767 -14.050 1.00 1.00 H new ATOM 0 HG LEU A 78 75.351 6.710 -15.668 1.00 1.00 H new ATOM 0 HD11 LEU A 78 75.911 8.994 -16.454 1.00 1.00 H new ATOM 0 HD12 LEU A 78 75.444 9.006 -14.736 1.00 1.00 H new ATOM 0 HD13 LEU A 78 77.160 9.122 -15.193 1.00 1.00 H new ATOM 0 HD21 LEU A 78 77.088 7.010 -17.414 1.00 1.00 H new ATOM 0 HD22 LEU A 78 78.335 7.137 -16.152 1.00 1.00 H new ATOM 0 HD23 LEU A 78 77.456 5.607 -16.382 1.00 1.00 H new