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 -16:sc= -0.433! USER MOD Set 1.2: A 65 THR OG1 : rot 54:sc= 0.919 USER MOD Single : A 60 CYS SG : rot 180:sc= 0.00308 USER MOD Single : A 68 CYS SG : rot 147:sc= -3.69! USER MOD Single : A 73 CYS SG : rot 62:sc= 0.00643 USER MOD Single : A 74 ASN : amide:sc= -5.5! C(o=-5.5!,f=-5.5!) USER MOD Single : A 75 HIS : no HD1:sc= -0.199 K(o=-0.2,f=-0.75) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 69.731 3.377 9.217 1.00 1.00 N ATOM 878 CA GLY A 59 70.462 2.165 8.749 1.00 1.00 C ATOM 879 C GLY A 59 71.533 2.576 7.738 1.00 1.00 C ATOM 880 O GLY A 59 72.316 1.765 7.283 1.00 1.00 O ATOM 0 HA2 GLY A 59 70.922 1.655 9.595 1.00 1.00 H new ATOM 0 HA3 GLY A 59 69.766 1.461 8.292 1.00 1.00 H new ATOM 884 N CYS A 60 71.574 3.831 7.382 1.00 1.00 N ATOM 885 CA CYS A 60 72.593 4.300 6.401 1.00 1.00 C ATOM 886 C CYS A 60 73.826 4.809 7.152 1.00 1.00 C ATOM 887 O CYS A 60 73.869 4.807 8.366 1.00 1.00 O ATOM 888 CB CYS A 60 72.001 5.433 5.559 1.00 1.00 C ATOM 889 SG CYS A 60 70.281 5.046 5.151 1.00 1.00 S ATOM 0 H CYS A 60 70.944 4.554 7.730 1.00 1.00 H new ATOM 0 HA CYS A 60 72.881 3.475 5.749 1.00 1.00 H new ATOM 0 HB2 CYS A 60 72.053 6.374 6.107 1.00 1.00 H new ATOM 0 HB3 CYS A 60 72.582 5.564 4.646 1.00 1.00 H new ATOM 0 HG CYS A 60 69.777 6.009 4.438 1.00 1.00 H new ATOM 894 N GLY A 61 74.829 5.245 6.440 1.00 1.00 N ATOM 895 CA GLY A 61 76.058 5.751 7.117 1.00 1.00 C ATOM 896 C GLY A 61 76.857 4.572 7.670 1.00 1.00 C ATOM 897 O GLY A 61 77.997 4.358 7.310 1.00 1.00 O ATOM 0 H GLY A 61 74.851 5.273 5.421 1.00 1.00 H new ATOM 0 HA2 GLY A 61 76.667 6.318 6.413 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.787 6.431 7.924 1.00 1.00 H new ATOM 901 N THR A 62 76.266 3.802 8.541 1.00 1.00 N ATOM 902 CA THR A 62 76.989 2.634 9.116 1.00 1.00 C ATOM 903 C THR A 62 77.647 1.838 7.987 1.00 1.00 C ATOM 904 O THR A 62 76.980 1.244 7.162 1.00 1.00 O ATOM 905 CB THR A 62 75.996 1.741 9.862 1.00 1.00 C ATOM 906 OG1 THR A 62 75.335 0.893 8.934 1.00 1.00 O ATOM 907 CG2 THR A 62 74.967 2.612 10.585 1.00 1.00 C ATOM 0 H THR A 62 75.313 3.932 8.880 1.00 1.00 H new ATOM 0 HA THR A 62 77.756 2.982 9.808 1.00 1.00 H new ATOM 0 HB THR A 62 76.530 1.133 10.592 1.00 1.00 H new ATOM 0 HG1 THR A 62 75.463 1.239 8.026 1.00 1.00 H new ATOM 0 HG21 THR A 62 74.260 1.975 11.116 1.00 1.00 H new ATOM 0 HG22 THR A 62 75.476 3.261 11.297 1.00 1.00 H new ATOM 0 HG23 THR A 62 74.431 3.221 9.858 1.00 1.00 H new ATOM 915 N ASP A 63 78.951 1.826 7.940 1.00 1.00 N ATOM 916 CA ASP A 63 79.652 1.074 6.861 1.00 1.00 C ATOM 917 C ASP A 63 79.090 -0.347 6.774 1.00 1.00 C ATOM 918 O ASP A 63 79.379 -1.081 5.850 1.00 1.00 O ATOM 919 CB ASP A 63 81.149 1.012 7.173 1.00 1.00 C ATOM 920 CG ASP A 63 81.869 0.234 6.070 1.00 1.00 C ATOM 921 OD1 ASP A 63 81.610 0.512 4.911 1.00 1.00 O ATOM 922 OD2 ASP A 63 82.667 -0.627 6.403 1.00 1.00 O ATOM 0 H ASP A 63 79.561 2.305 8.602 1.00 1.00 H new ATOM 0 HA ASP A 63 79.498 1.582 5.909 1.00 1.00 H new ATOM 0 HB2 ASP A 63 81.558 2.020 7.248 1.00 1.00 H new ATOM 0 HB3 ASP A 63 81.311 0.530 8.137 1.00 1.00 H new ATOM 927 N ILE A 64 78.290 -0.742 7.728 1.00 1.00 N ATOM 928 CA ILE A 64 77.708 -2.117 7.699 1.00 1.00 C ATOM 929 C ILE A 64 76.274 -2.052 7.166 1.00 1.00 C ATOM 930 O ILE A 64 75.896 -2.794 6.281 1.00 1.00 O ATOM 931 CB ILE A 64 77.700 -2.694 9.115 1.00 1.00 C ATOM 932 CG1 ILE A 64 79.140 -2.840 9.613 1.00 1.00 C ATOM 933 CG2 ILE A 64 77.024 -4.066 9.104 1.00 1.00 C ATOM 934 CD1 ILE A 64 79.135 -3.105 11.120 1.00 1.00 C ATOM 0 H ILE A 64 78.014 -0.172 8.527 1.00 1.00 H new ATOM 0 HA ILE A 64 78.308 -2.754 7.049 1.00 1.00 H new ATOM 0 HB ILE A 64 77.151 -2.024 9.777 1.00 1.00 H new ATOM 0 HG12 ILE A 64 79.635 -3.659 9.091 1.00 1.00 H new ATOM 0 HG13 ILE A 64 79.705 -1.934 9.394 1.00 1.00 H new ATOM 0 HG21 ILE A 64 77.019 -4.477 10.114 1.00 1.00 H new ATOM 0 HG22 ILE A 64 75.999 -3.964 8.748 1.00 1.00 H new ATOM 0 HG23 ILE A 64 77.572 -4.736 8.442 1.00 1.00 H new ATOM 0 HD11 ILE A 64 80.160 -3.209 11.475 1.00 1.00 H new ATOM 0 HD12 ILE A 64 78.656 -2.272 11.634 1.00 1.00 H new ATOM 0 HD13 ILE A 64 78.585 -4.023 11.326 1.00 1.00 H new ATOM 946 N THR A 65 75.477 -1.167 7.699 1.00 1.00 N ATOM 947 CA THR A 65 74.066 -1.040 7.230 1.00 1.00 C ATOM 948 C THR A 65 73.364 -2.398 7.308 1.00 1.00 C ATOM 949 O THR A 65 72.470 -2.694 6.542 1.00 1.00 O ATOM 950 CB THR A 65 74.050 -0.537 5.787 1.00 1.00 C ATOM 951 OG1 THR A 65 74.632 0.758 5.733 1.00 1.00 O ATOM 952 CG2 THR A 65 72.607 -0.473 5.283 1.00 1.00 C ATOM 0 H THR A 65 75.743 -0.522 8.443 1.00 1.00 H new ATOM 0 HA THR A 65 73.540 -0.330 7.869 1.00 1.00 H new ATOM 0 HB THR A 65 74.621 -1.219 5.157 1.00 1.00 H new ATOM 0 HG1 THR A 65 75.521 0.735 6.146 1.00 1.00 H new ATOM 0 HG21 THR A 65 72.597 -0.114 4.254 1.00 1.00 H new ATOM 0 HG22 THR A 65 72.162 -1.467 5.325 1.00 1.00 H new ATOM 0 HG23 THR A 65 72.032 0.208 5.911 1.00 1.00 H new ATOM 960 N VAL A 66 73.757 -3.214 8.241 1.00 1.00 N ATOM 961 CA VAL A 66 73.116 -4.552 8.402 1.00 1.00 C ATOM 962 C VAL A 66 73.396 -5.442 7.185 1.00 1.00 C ATOM 963 O VAL A 66 73.575 -6.636 7.324 1.00 1.00 O ATOM 964 CB VAL A 66 71.604 -4.385 8.577 1.00 1.00 C ATOM 965 CG1 VAL A 66 71.002 -5.693 9.094 1.00 1.00 C ATOM 966 CG2 VAL A 66 71.329 -3.266 9.583 1.00 1.00 C ATOM 0 H VAL A 66 74.502 -3.012 8.908 1.00 1.00 H new ATOM 0 HA VAL A 66 73.538 -5.030 9.286 1.00 1.00 H new ATOM 0 HB VAL A 66 71.153 -4.132 7.617 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.926 -5.574 9.219 1.00 1.00 H new ATOM 0 HG12 VAL A 66 71.198 -6.492 8.379 1.00 1.00 H new ATOM 0 HG13 VAL A 66 71.452 -5.947 10.054 1.00 1.00 H new ATOM 0 HG21 VAL A 66 70.253 -3.146 9.709 1.00 1.00 H new ATOM 0 HG22 VAL A 66 71.780 -3.520 10.542 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.758 -2.333 9.216 1.00 1.00 H new ATOM 976 N ILE A 67 73.431 -4.892 5.993 1.00 1.00 N ATOM 977 CA ILE A 67 73.697 -5.751 4.795 1.00 1.00 C ATOM 978 C ILE A 67 74.964 -5.282 4.076 1.00 1.00 C ATOM 979 O ILE A 67 74.919 -4.489 3.158 1.00 1.00 O ATOM 980 CB ILE A 67 72.511 -5.666 3.834 1.00 1.00 C ATOM 981 CG1 ILE A 67 71.228 -6.053 4.574 1.00 1.00 C ATOM 982 CG2 ILE A 67 72.732 -6.626 2.663 1.00 1.00 C ATOM 983 CD1 ILE A 67 70.016 -5.716 3.704 1.00 1.00 C ATOM 0 H ILE A 67 73.289 -3.901 5.800 1.00 1.00 H new ATOM 0 HA ILE A 67 73.835 -6.781 5.124 1.00 1.00 H new ATOM 0 HB ILE A 67 72.422 -4.647 3.457 1.00 1.00 H new ATOM 0 HG12 ILE A 67 71.237 -7.118 4.807 1.00 1.00 H new ATOM 0 HG13 ILE A 67 71.168 -5.520 5.523 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.886 -6.565 1.978 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.646 -6.353 2.136 1.00 1.00 H new ATOM 0 HG23 ILE A 67 72.821 -7.645 3.040 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.102 -5.991 4.231 1.00 1.00 H new ATOM 0 HD12 ILE A 67 70.005 -4.647 3.494 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.076 -6.270 2.767 1.00 1.00 H new ATOM 995 N CYS A 68 76.089 -5.799 4.485 1.00 1.00 N ATOM 996 CA CYS A 68 77.388 -5.440 3.844 1.00 1.00 C ATOM 997 C CYS A 68 78.095 -6.737 3.426 1.00 1.00 C ATOM 998 O CYS A 68 77.689 -7.813 3.817 1.00 1.00 O ATOM 999 CB CYS A 68 78.240 -4.665 4.859 1.00 1.00 C ATOM 1000 SG CYS A 68 78.775 -3.096 4.132 1.00 1.00 S ATOM 0 H CYS A 68 76.165 -6.468 5.251 1.00 1.00 H new ATOM 0 HA CYS A 68 77.232 -4.816 2.964 1.00 1.00 H new ATOM 0 HB2 CYS A 68 77.664 -4.479 5.766 1.00 1.00 H new ATOM 0 HB3 CYS A 68 79.108 -5.258 5.148 1.00 1.00 H new ATOM 0 HG CYS A 68 78.838 -2.187 5.059 1.00 1.00 H new ATOM 1005 N PRO A 69 79.142 -6.665 2.636 1.00 1.00 N ATOM 1006 CA PRO A 69 79.884 -7.875 2.184 1.00 1.00 C ATOM 1007 C PRO A 69 80.068 -8.901 3.311 1.00 1.00 C ATOM 1008 O PRO A 69 80.463 -10.025 3.079 1.00 1.00 O ATOM 1009 CB PRO A 69 81.246 -7.335 1.706 1.00 1.00 C ATOM 1010 CG PRO A 69 81.205 -5.847 1.881 1.00 1.00 C ATOM 1011 CD PRO A 69 79.744 -5.443 2.095 1.00 1.00 C ATOM 0 HA PRO A 69 79.341 -8.406 1.402 1.00 1.00 H new ATOM 0 HB2 PRO A 69 82.060 -7.771 2.286 1.00 1.00 H new ATOM 0 HB3 PRO A 69 81.422 -7.597 0.663 1.00 1.00 H new ATOM 0 HG2 PRO A 69 81.814 -5.545 2.733 1.00 1.00 H new ATOM 0 HG3 PRO A 69 81.615 -5.347 1.003 1.00 1.00 H new ATOM 0 HD2 PRO A 69 79.654 -4.607 2.788 1.00 1.00 H new ATOM 0 HD3 PRO A 69 79.269 -5.137 1.163 1.00 1.00 H new ATOM 1019 N TRP A 70 79.781 -8.530 4.527 1.00 1.00 N ATOM 1020 CA TRP A 70 79.936 -9.499 5.648 1.00 1.00 C ATOM 1021 C TRP A 70 78.720 -10.431 5.675 1.00 1.00 C ATOM 1022 O TRP A 70 78.726 -11.455 6.330 1.00 1.00 O ATOM 1023 CB TRP A 70 80.043 -8.746 6.982 1.00 1.00 C ATOM 1024 CG TRP A 70 80.585 -7.374 6.740 1.00 1.00 C ATOM 1025 CD1 TRP A 70 80.078 -6.235 7.264 1.00 1.00 C ATOM 1026 CD2 TRP A 70 81.727 -6.977 5.925 1.00 1.00 C ATOM 1027 NE1 TRP A 70 80.833 -5.164 6.824 1.00 1.00 N ATOM 1028 CE2 TRP A 70 81.861 -5.568 5.997 1.00 1.00 C ATOM 1029 CE3 TRP A 70 82.648 -7.692 5.140 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 82.876 -4.896 5.311 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 83.668 -7.019 4.451 1.00 1.00 C ATOM 1032 CH2 TRP A 70 83.783 -5.625 4.536 1.00 1.00 C ATOM 0 H TRP A 70 79.448 -7.603 4.793 1.00 1.00 H new ATOM 0 HA TRP A 70 80.844 -10.083 5.501 1.00 1.00 H new ATOM 0 HB2 TRP A 70 79.063 -8.683 7.455 1.00 1.00 H new ATOM 0 HB3 TRP A 70 80.694 -9.290 7.667 1.00 1.00 H new ATOM 0 HD1 TRP A 70 79.222 -6.172 7.920 1.00 1.00 H new ATOM 0 HE1 TRP A 70 80.652 -4.193 7.080 1.00 1.00 H new ATOM 0 HE3 TRP A 70 82.570 -8.767 5.067 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 82.959 -3.821 5.379 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 84.370 -7.579 3.851 1.00 1.00 H new ATOM 0 HH2 TRP A 70 84.572 -5.114 4.003 1.00 1.00 H new ATOM 1043 N GLU A 71 77.677 -10.084 4.968 1.00 1.00 N ATOM 1044 CA GLU A 71 76.461 -10.947 4.952 1.00 1.00 C ATOM 1045 C GLU A 71 75.739 -10.790 3.610 1.00 1.00 C ATOM 1046 O GLU A 71 74.929 -11.612 3.230 1.00 1.00 O ATOM 1047 CB GLU A 71 75.522 -10.525 6.084 1.00 1.00 C ATOM 1048 CG GLU A 71 76.229 -10.706 7.429 1.00 1.00 C ATOM 1049 CD GLU A 71 75.208 -10.592 8.562 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.692 -9.505 8.761 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.960 -11.594 9.212 1.00 1.00 O ATOM 0 H GLU A 71 77.615 -9.239 4.400 1.00 1.00 H new ATOM 0 HA GLU A 71 76.754 -11.988 5.088 1.00 1.00 H new ATOM 0 HB2 GLU A 71 75.224 -9.484 5.955 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.611 -11.123 6.057 1.00 1.00 H new ATOM 0 HG2 GLU A 71 76.721 -11.678 7.465 1.00 1.00 H new ATOM 0 HG3 GLU A 71 77.006 -9.951 7.548 1.00 1.00 H new ATOM 1058 N ALA A 72 76.021 -9.736 2.892 1.00 1.00 N ATOM 1059 CA ALA A 72 75.345 -9.523 1.580 1.00 1.00 C ATOM 1060 C ALA A 72 75.971 -10.432 0.516 1.00 1.00 C ATOM 1061 O ALA A 72 76.464 -11.502 0.812 1.00 1.00 O ATOM 1062 CB ALA A 72 75.499 -8.056 1.164 1.00 1.00 C ATOM 0 H ALA A 72 76.690 -9.013 3.157 1.00 1.00 H new ATOM 0 HA ALA A 72 74.287 -9.767 1.674 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.006 -7.896 0.205 1.00 1.00 H new ATOM 0 HB2 ALA A 72 75.043 -7.414 1.918 1.00 1.00 H new ATOM 0 HB3 ALA A 72 76.558 -7.813 1.073 1.00 1.00 H new ATOM 1068 N CYS A 73 75.950 -10.013 -0.723 1.00 1.00 N ATOM 1069 CA CYS A 73 76.536 -10.852 -1.807 1.00 1.00 C ATOM 1070 C CYS A 73 77.948 -11.289 -1.410 1.00 1.00 C ATOM 1071 O CYS A 73 78.510 -12.199 -1.985 1.00 1.00 O ATOM 1072 CB CYS A 73 76.595 -10.042 -3.104 1.00 1.00 C ATOM 1073 SG CYS A 73 77.805 -8.707 -2.929 1.00 1.00 S ATOM 0 H CYS A 73 75.552 -9.125 -1.030 1.00 1.00 H new ATOM 0 HA CYS A 73 75.915 -11.734 -1.959 1.00 1.00 H new ATOM 0 HB2 CYS A 73 76.870 -10.689 -3.937 1.00 1.00 H new ATOM 0 HB3 CYS A 73 75.612 -9.629 -3.332 1.00 1.00 H new ATOM 0 HG CYS A 73 78.983 -9.214 -2.718 1.00 1.00 H new ATOM 1078 N ASN A 74 78.517 -10.654 -0.424 1.00 1.00 N ATOM 1079 CA ASN A 74 79.887 -11.034 0.026 1.00 1.00 C ATOM 1080 C ASN A 74 80.922 -10.639 -1.031 1.00 1.00 C ATOM 1081 O ASN A 74 80.670 -10.703 -2.217 1.00 1.00 O ATOM 1082 CB ASN A 74 79.946 -12.548 0.266 1.00 1.00 C ATOM 1083 CG ASN A 74 78.590 -13.037 0.778 1.00 1.00 C ATOM 1084 OD1 ASN A 74 78.194 -12.720 1.882 1.00 1.00 O ATOM 1085 ND2 ASN A 74 77.856 -13.801 0.016 1.00 1.00 N ATOM 0 H ASN A 74 78.091 -9.885 0.093 1.00 1.00 H new ATOM 0 HA ASN A 74 80.114 -10.508 0.953 1.00 1.00 H new ATOM 0 HB2 ASN A 74 80.205 -13.064 -0.659 1.00 1.00 H new ATOM 0 HB3 ASN A 74 80.726 -12.782 0.991 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.950 -14.132 0.347 1.00 1.00 H new ATOM 0 HD22 ASN A 74 78.188 -14.067 -0.911 1.00 1.00 H new ATOM 1092 N HIS A 75 82.089 -10.239 -0.596 1.00 1.00 N ATOM 1093 CA HIS A 75 83.166 -9.840 -1.550 1.00 1.00 C ATOM 1094 C HIS A 75 82.670 -8.720 -2.470 1.00 1.00 C ATOM 1095 O HIS A 75 81.569 -8.759 -2.982 1.00 1.00 O ATOM 1096 CB HIS A 75 83.585 -11.052 -2.391 1.00 1.00 C ATOM 1097 CG HIS A 75 84.455 -11.959 -1.565 1.00 1.00 C ATOM 1098 ND1 HIS A 75 85.016 -11.553 -0.364 1.00 1.00 N ATOM 1099 CD2 HIS A 75 84.870 -13.255 -1.755 1.00 1.00 C ATOM 1100 CE1 HIS A 75 85.731 -12.584 0.121 1.00 1.00 C ATOM 1101 NE2 HIS A 75 85.675 -13.644 -0.688 1.00 1.00 N ATOM 0 H HIS A 75 82.344 -10.171 0.389 1.00 1.00 H new ATOM 0 HA HIS A 75 84.024 -9.477 -0.983 1.00 1.00 H new ATOM 0 HB2 HIS A 75 82.703 -11.591 -2.736 1.00 1.00 H new ATOM 0 HB3 HIS A 75 84.124 -10.723 -3.279 1.00 1.00 H new ATOM 0 HD2 HIS A 75 84.612 -13.875 -2.601 1.00 1.00 H new ATOM 0 HE1 HIS A 75 86.282 -12.557 1.050 1.00 1.00 H new ATOM 0 HE2 HIS A 75 86.127 -14.548 -0.553 1.00 1.00 H new ATOM 1110 N CYS A 76 83.488 -7.722 -2.684 1.00 1.00 N ATOM 1111 CA CYS A 76 83.092 -6.590 -3.573 1.00 1.00 C ATOM 1112 C CYS A 76 84.113 -6.462 -4.706 1.00 1.00 C ATOM 1113 O CYS A 76 83.851 -6.825 -5.835 1.00 1.00 O ATOM 1114 CB CYS A 76 83.058 -5.291 -2.759 1.00 1.00 C ATOM 1115 SG CYS A 76 81.441 -4.501 -2.951 1.00 1.00 S ATOM 0 H CYS A 76 84.420 -7.643 -2.278 1.00 1.00 H new ATOM 0 HA CYS A 76 82.103 -6.777 -3.992 1.00 1.00 H new ATOM 0 HB2 CYS A 76 83.248 -5.503 -1.707 1.00 1.00 H new ATOM 0 HB3 CYS A 76 83.846 -4.617 -3.096 1.00 1.00 H new ATOM 0 HG CYS A 76 81.411 -3.401 -2.259 1.00 1.00 H new ATOM 1120 N GLU A 77 85.280 -5.956 -4.410 1.00 1.00 N ATOM 1121 CA GLU A 77 86.318 -5.816 -5.467 1.00 1.00 C ATOM 1122 C GLU A 77 86.687 -7.206 -5.989 1.00 1.00 C ATOM 1123 O GLU A 77 85.839 -8.058 -6.161 1.00 1.00 O ATOM 1124 CB GLU A 77 87.560 -5.142 -4.879 1.00 1.00 C ATOM 1125 CG GLU A 77 87.195 -3.741 -4.385 1.00 1.00 C ATOM 1126 CD GLU A 77 87.040 -2.801 -5.582 1.00 1.00 C ATOM 1127 OE1 GLU A 77 88.050 -2.310 -6.059 1.00 1.00 O ATOM 1128 OE2 GLU A 77 85.914 -2.588 -6.001 1.00 1.00 O ATOM 0 H GLU A 77 85.558 -5.634 -3.483 1.00 1.00 H new ATOM 0 HA GLU A 77 85.933 -5.206 -6.284 1.00 1.00 H new ATOM 0 HB2 GLU A 77 87.955 -5.738 -4.056 1.00 1.00 H new ATOM 0 HB3 GLU A 77 88.345 -5.080 -5.633 1.00 1.00 H new ATOM 0 HG2 GLU A 77 86.267 -3.776 -3.814 1.00 1.00 H new ATOM 0 HG3 GLU A 77 87.969 -3.368 -3.714 1.00 1.00 H new ATOM 1135 N LEU A 78 87.944 -7.447 -6.237 1.00 1.00 N ATOM 1136 CA LEU A 78 88.356 -8.787 -6.741 1.00 1.00 C ATOM 1137 C LEU A 78 87.873 -8.954 -8.186 1.00 1.00 C ATOM 1138 O LEU A 78 88.151 -9.945 -8.829 1.00 1.00 O ATOM 1139 CB LEU A 78 87.733 -9.875 -5.847 1.00 1.00 C ATOM 1140 CG LEU A 78 88.746 -10.998 -5.617 1.00 1.00 C ATOM 1141 CD1 LEU A 78 89.168 -11.589 -6.964 1.00 1.00 C ATOM 1142 CD2 LEU A 78 89.976 -10.435 -4.901 1.00 1.00 C ATOM 0 H LEU A 78 88.702 -6.776 -6.113 1.00 1.00 H new ATOM 0 HA LEU A 78 89.442 -8.879 -6.715 1.00 1.00 H new ATOM 0 HB2 LEU A 78 87.430 -9.445 -4.892 1.00 1.00 H new ATOM 0 HB3 LEU A 78 86.834 -10.274 -6.317 1.00 1.00 H new ATOM 0 HG LEU A 78 88.292 -11.777 -5.005 1.00 1.00 H new ATOM 0 HD11 LEU A 78 89.890 -12.389 -6.800 1.00 1.00 H new ATOM 0 HD12 LEU A 78 88.293 -11.989 -7.476 1.00 1.00 H new ATOM 0 HD13 LEU A 78 89.622 -10.810 -7.577 1.00 1.00 H new ATOM 0 HD21 LEU A 78 90.699 -11.234 -4.736 1.00 1.00 H new ATOM 0 HD22 LEU A 78 90.429 -9.656 -5.514 1.00 1.00 H new ATOM 0 HD23 LEU A 78 89.677 -10.013 -3.942 1.00 1.00 H new