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 43:sc= 0.108 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= -5.27! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.239 USER MOD Single : A 74 ASN : amide:sc= -0.183! C(o=-0.18!,f=-4.3!) USER MOD Single : A 75 HIS : no HE2:sc= -4.34! C(o=-4.3!,f=-6.5!) USER MOD Single : A 76 CYS SG : rot 13:sc= -1.87! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.146 12.453 5.575 1.00 1.00 N ATOM 878 CA GLY A 59 65.193 11.109 4.926 1.00 1.00 C ATOM 879 C GLY A 59 66.219 10.231 5.646 1.00 1.00 C ATOM 880 O GLY A 59 66.297 9.040 5.421 1.00 1.00 O ATOM 0 HA2 GLY A 59 64.209 10.641 4.962 1.00 1.00 H new ATOM 0 HA3 GLY A 59 65.460 11.210 3.874 1.00 1.00 H new ATOM 884 N CYS A 60 67.007 10.809 6.512 1.00 1.00 N ATOM 885 CA CYS A 60 68.024 10.004 7.245 1.00 1.00 C ATOM 886 C CYS A 60 68.585 10.826 8.408 1.00 1.00 C ATOM 887 O CYS A 60 69.444 11.668 8.230 1.00 1.00 O ATOM 888 CB CYS A 60 69.160 9.625 6.292 1.00 1.00 C ATOM 889 SG CYS A 60 69.795 11.116 5.486 1.00 1.00 S ATOM 0 H CYS A 60 66.990 11.802 6.743 1.00 1.00 H new ATOM 0 HA CYS A 60 67.559 9.098 7.633 1.00 1.00 H new ATOM 0 HB2 CYS A 60 69.959 9.127 6.842 1.00 1.00 H new ATOM 0 HB3 CYS A 60 68.801 8.919 5.543 1.00 1.00 H new ATOM 0 HG CYS A 60 69.907 12.069 6.363 1.00 1.00 H new ATOM 894 N GLY A 61 68.106 10.586 9.599 1.00 1.00 N ATOM 895 CA GLY A 61 68.609 11.349 10.776 1.00 1.00 C ATOM 896 C GLY A 61 68.308 10.568 12.057 1.00 1.00 C ATOM 897 O GLY A 61 69.125 10.490 12.953 1.00 1.00 O ATOM 0 H GLY A 61 67.387 9.893 9.807 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.682 11.516 10.683 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.136 12.330 10.816 1.00 1.00 H new ATOM 901 N THR A 62 67.140 9.987 12.145 1.00 1.00 N ATOM 902 CA THR A 62 66.771 9.203 13.363 1.00 1.00 C ATOM 903 C THR A 62 66.497 7.752 12.964 1.00 1.00 C ATOM 904 O THR A 62 67.082 6.831 13.497 1.00 1.00 O ATOM 905 CB THR A 62 65.511 9.805 13.997 1.00 1.00 C ATOM 906 OG1 THR A 62 64.724 8.765 14.560 1.00 1.00 O ATOM 907 CG2 THR A 62 64.701 10.540 12.928 1.00 1.00 C ATOM 0 H THR A 62 66.421 10.022 11.422 1.00 1.00 H new ATOM 0 HA THR A 62 67.589 9.237 14.082 1.00 1.00 H new ATOM 0 HB THR A 62 65.797 10.508 14.779 1.00 1.00 H new ATOM 0 HG1 THR A 62 63.919 9.148 14.967 1.00 1.00 H new ATOM 0 HG21 THR A 62 63.806 10.967 13.380 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.306 11.338 12.497 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.413 9.840 12.144 1.00 1.00 H new ATOM 915 N ASP A 63 65.611 7.542 12.028 1.00 1.00 N ATOM 916 CA ASP A 63 65.301 6.152 11.593 1.00 1.00 C ATOM 917 C ASP A 63 66.492 5.584 10.819 1.00 1.00 C ATOM 918 O ASP A 63 66.360 5.147 9.694 1.00 1.00 O ATOM 919 CB ASP A 63 64.063 6.163 10.693 1.00 1.00 C ATOM 920 CG ASP A 63 63.004 7.090 11.293 1.00 1.00 C ATOM 921 OD1 ASP A 63 62.336 6.671 12.223 1.00 1.00 O ATOM 922 OD2 ASP A 63 62.880 8.204 10.811 1.00 1.00 O ATOM 0 H ASP A 63 65.089 8.274 11.546 1.00 1.00 H new ATOM 0 HA ASP A 63 65.107 5.531 12.468 1.00 1.00 H new ATOM 0 HB2 ASP A 63 64.331 6.500 9.692 1.00 1.00 H new ATOM 0 HB3 ASP A 63 63.664 5.154 10.593 1.00 1.00 H new ATOM 927 N ILE A 64 67.654 5.588 11.412 1.00 1.00 N ATOM 928 CA ILE A 64 68.854 5.049 10.712 1.00 1.00 C ATOM 929 C ILE A 64 70.018 4.984 11.703 1.00 1.00 C ATOM 930 O ILE A 64 71.060 4.430 11.414 1.00 1.00 O ATOM 931 CB ILE A 64 69.202 5.960 9.518 1.00 1.00 C ATOM 932 CG1 ILE A 64 70.710 5.906 9.260 1.00 1.00 C ATOM 933 CG2 ILE A 64 68.792 7.399 9.836 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.104 4.493 8.827 1.00 1.00 C ATOM 0 H ILE A 64 67.825 5.942 12.353 1.00 1.00 H new ATOM 0 HA ILE A 64 68.654 4.046 10.334 1.00 1.00 H new ATOM 0 HB ILE A 64 68.667 5.618 8.632 1.00 1.00 H new ATOM 0 HG12 ILE A 64 70.983 6.624 8.487 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.254 6.186 10.162 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.038 8.043 8.991 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.719 7.439 10.022 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.326 7.742 10.722 1.00 1.00 H new ATOM 0 HD11 ILE A 64 72.178 4.455 8.643 1.00 1.00 H new ATOM 0 HD12 ILE A 64 70.845 3.786 9.615 1.00 1.00 H new ATOM 0 HD13 ILE A 64 70.570 4.230 7.914 1.00 1.00 H new ATOM 946 N THR A 65 69.844 5.542 12.873 1.00 1.00 N ATOM 947 CA THR A 65 70.933 5.512 13.891 1.00 1.00 C ATOM 948 C THR A 65 71.682 4.182 13.798 1.00 1.00 C ATOM 949 O THR A 65 72.887 4.124 13.940 1.00 1.00 O ATOM 950 CB THR A 65 70.324 5.656 15.288 1.00 1.00 C ATOM 951 OG1 THR A 65 69.240 4.748 15.425 1.00 1.00 O ATOM 952 CG2 THR A 65 69.822 7.088 15.483 1.00 1.00 C ATOM 0 H THR A 65 68.991 6.018 13.167 1.00 1.00 H new ATOM 0 HA THR A 65 71.626 6.333 13.707 1.00 1.00 H new ATOM 0 HB THR A 65 71.081 5.435 16.040 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.850 4.837 16.319 1.00 1.00 H new ATOM 0 HG21 THR A 65 69.389 7.189 16.478 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.655 7.783 15.378 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.064 7.313 14.733 1.00 1.00 H new ATOM 960 N VAL A 66 70.972 3.114 13.551 1.00 1.00 N ATOM 961 CA VAL A 66 71.630 1.782 13.440 1.00 1.00 C ATOM 962 C VAL A 66 70.851 0.914 12.451 1.00 1.00 C ATOM 963 O VAL A 66 71.418 0.120 11.727 1.00 1.00 O ATOM 964 CB VAL A 66 71.643 1.101 14.810 1.00 1.00 C ATOM 965 CG1 VAL A 66 72.522 -0.149 14.751 1.00 1.00 C ATOM 966 CG2 VAL A 66 72.205 2.069 15.854 1.00 1.00 C ATOM 0 H VAL A 66 69.960 3.108 13.421 1.00 1.00 H new ATOM 0 HA VAL A 66 72.654 1.911 13.089 1.00 1.00 H new ATOM 0 HB VAL A 66 70.627 0.818 15.084 1.00 1.00 H new ATOM 0 HG11 VAL A 66 72.531 -0.634 15.727 1.00 1.00 H new ATOM 0 HG12 VAL A 66 72.124 -0.839 14.007 1.00 1.00 H new ATOM 0 HG13 VAL A 66 73.538 0.134 14.477 1.00 1.00 H new ATOM 0 HG21 VAL A 66 72.215 1.585 16.831 1.00 1.00 H new ATOM 0 HG22 VAL A 66 73.221 2.351 15.579 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.580 2.961 15.897 1.00 1.00 H new ATOM 976 N ILE A 67 69.551 1.058 12.415 1.00 1.00 N ATOM 977 CA ILE A 67 68.729 0.242 11.473 1.00 1.00 C ATOM 978 C ILE A 67 67.688 1.136 10.798 1.00 1.00 C ATOM 979 O ILE A 67 66.769 1.618 11.429 1.00 1.00 O ATOM 980 CB ILE A 67 68.022 -0.876 12.245 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.064 -1.854 12.792 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.069 -1.621 11.308 1.00 1.00 C ATOM 983 CD1 ILE A 67 68.387 -2.843 13.743 1.00 1.00 C ATOM 0 H ILE A 67 69.023 1.707 12.999 1.00 1.00 H new ATOM 0 HA ILE A 67 69.377 -0.197 10.714 1.00 1.00 H new ATOM 0 HB ILE A 67 67.456 -0.445 13.071 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.541 -2.390 11.972 1.00 1.00 H new ATOM 0 HG13 ILE A 67 69.850 -1.309 13.316 1.00 1.00 H new ATOM 0 HG21 ILE A 67 66.566 -2.417 11.858 1.00 1.00 H new ATOM 0 HG22 ILE A 67 66.327 -0.926 10.916 1.00 1.00 H new ATOM 0 HG23 ILE A 67 67.634 -2.052 10.482 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.129 -3.540 14.132 1.00 1.00 H new ATOM 0 HD12 ILE A 67 67.931 -2.299 14.570 1.00 1.00 H new ATOM 0 HD13 ILE A 67 67.617 -3.396 13.205 1.00 1.00 H new ATOM 995 N CYS A 68 67.824 1.358 9.520 1.00 1.00 N ATOM 996 CA CYS A 68 66.842 2.219 8.799 1.00 1.00 C ATOM 997 C CYS A 68 65.831 1.330 8.070 1.00 1.00 C ATOM 998 O CYS A 68 66.112 0.190 7.758 1.00 1.00 O ATOM 999 CB CYS A 68 67.592 3.102 7.791 1.00 1.00 C ATOM 1000 SG CYS A 68 67.419 2.408 6.128 1.00 1.00 S ATOM 0 H CYS A 68 68.574 0.980 8.942 1.00 1.00 H new ATOM 0 HA CYS A 68 66.311 2.855 9.508 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.195 4.117 7.815 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.646 3.165 8.062 1.00 1.00 H new ATOM 0 HG CYS A 68 68.053 3.158 5.277 1.00 1.00 H new ATOM 1005 N PRO A 69 64.659 1.839 7.789 1.00 1.00 N ATOM 1006 CA PRO A 69 63.612 1.060 7.076 1.00 1.00 C ATOM 1007 C PRO A 69 64.154 0.498 5.760 1.00 1.00 C ATOM 1008 O PRO A 69 64.084 -0.687 5.501 1.00 1.00 O ATOM 1009 CB PRO A 69 62.481 2.073 6.822 1.00 1.00 C ATOM 1010 CG PRO A 69 63.053 3.420 7.129 1.00 1.00 C ATOM 1011 CD PRO A 69 64.207 3.199 8.108 1.00 1.00 C ATOM 0 HA PRO A 69 63.270 0.200 7.652 1.00 1.00 H new ATOM 0 HB2 PRO A 69 62.137 2.022 5.789 1.00 1.00 H new ATOM 0 HB3 PRO A 69 61.619 1.862 7.456 1.00 1.00 H new ATOM 0 HG2 PRO A 69 63.406 3.906 6.220 1.00 1.00 H new ATOM 0 HG3 PRO A 69 62.296 4.071 7.565 1.00 1.00 H new ATOM 0 HD2 PRO A 69 65.002 3.931 7.966 1.00 1.00 H new ATOM 0 HD3 PRO A 69 63.878 3.282 9.144 1.00 1.00 H new ATOM 1019 N TRP A 70 64.713 1.341 4.937 1.00 1.00 N ATOM 1020 CA TRP A 70 65.282 0.859 3.649 1.00 1.00 C ATOM 1021 C TRP A 70 66.672 0.268 3.910 1.00 1.00 C ATOM 1022 O TRP A 70 67.627 0.579 3.230 1.00 1.00 O ATOM 1023 CB TRP A 70 65.388 2.027 2.659 1.00 1.00 C ATOM 1024 CG TRP A 70 64.344 3.048 2.980 1.00 1.00 C ATOM 1025 CD1 TRP A 70 63.064 2.771 3.317 1.00 1.00 C ATOM 1026 CD2 TRP A 70 64.468 4.501 3.001 1.00 1.00 C ATOM 1027 NE1 TRP A 70 62.393 3.958 3.544 1.00 1.00 N ATOM 1028 CE2 TRP A 70 63.214 5.053 3.362 1.00 1.00 C ATOM 1029 CE3 TRP A 70 65.532 5.383 2.745 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 63.026 6.434 3.464 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 65.346 6.769 2.847 1.00 1.00 C ATOM 1032 CH2 TRP A 70 64.098 7.294 3.206 1.00 1.00 C ATOM 0 H TRP A 70 64.800 2.344 5.102 1.00 1.00 H new ATOM 0 HA TRP A 70 64.633 0.094 3.222 1.00 1.00 H new ATOM 0 HB2 TRP A 70 66.380 2.476 2.714 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.258 1.666 1.639 1.00 1.00 H new ATOM 0 HD1 TRP A 70 62.636 1.783 3.396 1.00 1.00 H new ATOM 0 HE1 TRP A 70 61.411 4.018 3.813 1.00 1.00 H new ATOM 0 HE3 TRP A 70 66.499 4.991 2.468 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 62.061 6.834 3.740 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.171 7.437 2.647 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.964 8.363 3.284 1.00 1.00 H new ATOM 1043 N GLU A 71 66.792 -0.581 4.894 1.00 1.00 N ATOM 1044 CA GLU A 71 68.118 -1.194 5.202 1.00 1.00 C ATOM 1045 C GLU A 71 67.893 -2.576 5.817 1.00 1.00 C ATOM 1046 O GLU A 71 68.798 -3.380 5.916 1.00 1.00 O ATOM 1047 CB GLU A 71 68.884 -0.297 6.187 1.00 1.00 C ATOM 1048 CG GLU A 71 70.049 -1.080 6.795 1.00 1.00 C ATOM 1049 CD GLU A 71 70.824 -1.790 5.683 1.00 1.00 C ATOM 1050 OE1 GLU A 71 71.043 -1.172 4.654 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.185 -2.938 5.880 1.00 1.00 O ATOM 0 H GLU A 71 66.027 -0.878 5.500 1.00 1.00 H new ATOM 0 HA GLU A 71 68.704 -1.293 4.288 1.00 1.00 H new ATOM 0 HB2 GLU A 71 69.257 0.589 5.673 1.00 1.00 H new ATOM 0 HB3 GLU A 71 68.215 0.049 6.975 1.00 1.00 H new ATOM 0 HG2 GLU A 71 70.710 -0.405 7.339 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.675 -1.809 7.514 1.00 1.00 H new ATOM 1058 N ALA A 72 66.686 -2.861 6.223 1.00 1.00 N ATOM 1059 CA ALA A 72 66.397 -4.193 6.821 1.00 1.00 C ATOM 1060 C ALA A 72 66.344 -5.241 5.708 1.00 1.00 C ATOM 1061 O ALA A 72 66.416 -6.429 5.954 1.00 1.00 O ATOM 1062 CB ALA A 72 65.049 -4.145 7.546 1.00 1.00 C ATOM 0 H ALA A 72 65.888 -2.228 6.166 1.00 1.00 H new ATOM 0 HA ALA A 72 67.180 -4.455 7.533 1.00 1.00 H new ATOM 0 HB1 ALA A 72 64.837 -5.120 7.984 1.00 1.00 H new ATOM 0 HB2 ALA A 72 65.086 -3.393 8.334 1.00 1.00 H new ATOM 0 HB3 ALA A 72 64.263 -3.887 6.836 1.00 1.00 H new ATOM 1068 N CYS A 73 66.219 -4.807 4.482 1.00 1.00 N ATOM 1069 CA CYS A 73 66.163 -5.774 3.349 1.00 1.00 C ATOM 1070 C CYS A 73 67.372 -6.711 3.423 1.00 1.00 C ATOM 1071 O CYS A 73 67.239 -7.917 3.376 1.00 1.00 O ATOM 1072 CB CYS A 73 66.180 -5.016 2.012 1.00 1.00 C ATOM 1073 SG CYS A 73 66.344 -3.241 2.325 1.00 1.00 S ATOM 0 H CYS A 73 66.153 -3.824 4.217 1.00 1.00 H new ATOM 0 HA CYS A 73 65.244 -6.355 3.416 1.00 1.00 H new ATOM 0 HB2 CYS A 73 67.008 -5.365 1.395 1.00 1.00 H new ATOM 0 HB3 CYS A 73 65.263 -5.215 1.458 1.00 1.00 H new ATOM 0 HG CYS A 73 66.361 -2.601 1.194 1.00 1.00 H new ATOM 1078 N ASN A 74 68.552 -6.162 3.534 1.00 1.00 N ATOM 1079 CA ASN A 74 69.773 -7.016 3.608 1.00 1.00 C ATOM 1080 C ASN A 74 70.922 -6.206 4.215 1.00 1.00 C ATOM 1081 O ASN A 74 70.754 -5.519 5.201 1.00 1.00 O ATOM 1082 CB ASN A 74 70.157 -7.472 2.198 1.00 1.00 C ATOM 1083 CG ASN A 74 71.181 -8.605 2.287 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.352 -8.403 2.034 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.787 -9.798 2.640 1.00 1.00 N ATOM 0 H ASN A 74 68.723 -5.157 3.577 1.00 1.00 H new ATOM 0 HA ASN A 74 69.575 -7.888 4.231 1.00 1.00 H new ATOM 0 HB2 ASN A 74 69.271 -7.810 1.660 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.572 -6.636 1.635 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.462 -10.560 2.703 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.804 -9.968 2.853 1.00 1.00 H new ATOM 1092 N HIS A 75 72.089 -6.279 3.629 1.00 1.00 N ATOM 1093 CA HIS A 75 73.247 -5.508 4.170 1.00 1.00 C ATOM 1094 C HIS A 75 74.301 -5.334 3.074 1.00 1.00 C ATOM 1095 O HIS A 75 74.589 -4.235 2.647 1.00 1.00 O ATOM 1096 CB HIS A 75 73.864 -6.265 5.349 1.00 1.00 C ATOM 1097 CG HIS A 75 72.861 -6.357 6.466 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.332 -5.231 7.080 1.00 1.00 N ATOM 1099 CD2 HIS A 75 72.281 -7.434 7.092 1.00 1.00 C ATOM 1100 CE1 HIS A 75 71.475 -5.650 8.028 1.00 1.00 C ATOM 1101 NE2 HIS A 75 71.407 -6.981 8.076 1.00 1.00 N ATOM 0 H HIS A 75 72.290 -6.839 2.800 1.00 1.00 H new ATOM 0 HA HIS A 75 72.903 -4.530 4.506 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.167 -7.264 5.035 1.00 1.00 H new ATOM 0 HB3 HIS A 75 74.762 -5.753 5.694 1.00 1.00 H new ATOM 0 HD1 HIS A 75 72.553 -4.261 6.854 1.00 1.00 H new ATOM 0 HD2 HIS A 75 72.473 -8.470 6.857 1.00 1.00 H new ATOM 0 HE1 HIS A 75 70.911 -4.990 8.671 1.00 1.00 H new ATOM 1110 N CYS A 76 74.875 -6.417 2.619 1.00 1.00 N ATOM 1111 CA CYS A 76 75.912 -6.337 1.549 1.00 1.00 C ATOM 1112 C CYS A 76 76.831 -5.136 1.799 1.00 1.00 C ATOM 1113 O CYS A 76 76.626 -4.062 1.272 1.00 1.00 O ATOM 1114 CB CYS A 76 75.229 -6.194 0.184 1.00 1.00 C ATOM 1115 SG CYS A 76 74.529 -4.532 0.027 1.00 1.00 S ATOM 0 H CYS A 76 74.668 -7.361 2.946 1.00 1.00 H new ATOM 0 HA CYS A 76 76.511 -7.248 1.560 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.949 -6.373 -0.615 1.00 1.00 H new ATOM 0 HB3 CYS A 76 74.443 -6.942 0.079 1.00 1.00 H new ATOM 0 HG CYS A 76 75.002 -3.771 0.969 1.00 1.00 H new ATOM 1120 N GLU A 77 77.854 -5.305 2.592 1.00 1.00 N ATOM 1121 CA GLU A 77 78.779 -4.165 2.852 1.00 1.00 C ATOM 1122 C GLU A 77 79.507 -3.820 1.551 1.00 1.00 C ATOM 1123 O GLU A 77 79.842 -2.681 1.295 1.00 1.00 O ATOM 1124 CB GLU A 77 79.791 -4.559 3.932 1.00 1.00 C ATOM 1125 CG GLU A 77 80.867 -3.477 4.047 1.00 1.00 C ATOM 1126 CD GLU A 77 81.959 -3.730 3.006 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.900 -4.758 2.352 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.836 -2.892 2.881 1.00 1.00 O ATOM 0 H GLU A 77 78.088 -6.176 3.068 1.00 1.00 H new ATOM 0 HA GLU A 77 78.217 -3.298 3.200 1.00 1.00 H new ATOM 0 HB2 GLU A 77 79.285 -4.686 4.889 1.00 1.00 H new ATOM 0 HB3 GLU A 77 80.249 -5.516 3.684 1.00 1.00 H new ATOM 0 HG2 GLU A 77 80.425 -2.492 3.894 1.00 1.00 H new ATOM 0 HG3 GLU A 77 81.297 -3.482 5.049 1.00 1.00 H new ATOM 1135 N LEU A 78 79.738 -4.803 0.724 1.00 1.00 N ATOM 1136 CA LEU A 78 80.428 -4.559 -0.574 1.00 1.00 C ATOM 1137 C LEU A 78 80.434 -5.861 -1.379 1.00 1.00 C ATOM 1138 O LEU A 78 79.722 -6.002 -2.353 1.00 1.00 O ATOM 1139 CB LEU A 78 81.868 -4.100 -0.325 1.00 1.00 C ATOM 1140 CG LEU A 78 82.430 -3.464 -1.597 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.770 -2.102 -1.823 1.00 1.00 C ATOM 1142 CD2 LEU A 78 83.942 -3.277 -1.447 1.00 1.00 C ATOM 0 H LEU A 78 79.475 -5.774 0.894 1.00 1.00 H new ATOM 0 HA LEU A 78 79.904 -3.780 -1.127 1.00 1.00 H new ATOM 0 HB2 LEU A 78 81.895 -3.383 0.495 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.485 -4.948 -0.027 1.00 1.00 H new ATOM 0 HG LEU A 78 82.224 -4.113 -2.448 1.00 1.00 H new ATOM 0 HD11 LEU A 78 82.171 -1.649 -2.730 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.693 -2.233 -1.928 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.975 -1.453 -0.972 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.344 -2.824 -2.353 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.146 -2.628 -0.595 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.414 -4.246 -1.286 1.00 1.00 H new