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 -23:sc= -0.785! USER MOD Single : A 62 THR OG1 : rot 54:sc= 0.322 USER MOD Single : A 65 THR OG1 : rot 49:sc= 0.0987 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.0753 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -4.69! C(o=-4.7!,f=-11!) USER MOD Single : A 75 HIS : no HD1:sc= -0.173 X(o=-0.17,f=-0.52) USER MOD Single : A 76 CYS SG : rot 39:sc= 0.052 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 79.036 -5.198 9.883 1.00 1.00 N ATOM 878 CA GLY A 59 78.497 -3.810 9.840 1.00 1.00 C ATOM 879 C GLY A 59 79.619 -2.818 10.150 1.00 1.00 C ATOM 880 O GLY A 59 80.752 -3.197 10.372 1.00 1.00 O ATOM 0 HA2 GLY A 59 78.075 -3.603 8.857 1.00 1.00 H new ATOM 0 HA3 GLY A 59 77.689 -3.700 10.563 1.00 1.00 H new ATOM 884 N CYS A 60 79.313 -1.549 10.167 1.00 1.00 N ATOM 885 CA CYS A 60 80.362 -0.533 10.462 1.00 1.00 C ATOM 886 C CYS A 60 79.714 0.698 11.096 1.00 1.00 C ATOM 887 O CYS A 60 80.030 1.822 10.760 1.00 1.00 O ATOM 888 CB CYS A 60 81.061 -0.130 9.163 1.00 1.00 C ATOM 889 SG CYS A 60 81.587 -1.617 8.275 1.00 1.00 S ATOM 0 H CYS A 60 78.382 -1.172 9.989 1.00 1.00 H new ATOM 0 HA CYS A 60 81.093 -0.955 11.152 1.00 1.00 H new ATOM 0 HB2 CYS A 60 80.386 0.458 8.541 1.00 1.00 H new ATOM 0 HB3 CYS A 60 81.923 0.500 9.382 1.00 1.00 H new ATOM 0 HG CYS A 60 81.701 -2.605 9.112 1.00 1.00 H new ATOM 894 N GLY A 61 78.808 0.494 12.011 1.00 1.00 N ATOM 895 CA GLY A 61 78.138 1.650 12.668 1.00 1.00 C ATOM 896 C GLY A 61 77.103 2.253 11.718 1.00 1.00 C ATOM 897 O GLY A 61 77.038 3.452 11.537 1.00 1.00 O ATOM 0 H GLY A 61 78.502 -0.425 12.332 1.00 1.00 H new ATOM 0 HA2 GLY A 61 77.655 1.327 13.590 1.00 1.00 H new ATOM 0 HA3 GLY A 61 78.877 2.403 12.942 1.00 1.00 H new ATOM 901 N THR A 62 76.294 1.431 11.108 1.00 1.00 N ATOM 902 CA THR A 62 75.266 1.961 10.168 1.00 1.00 C ATOM 903 C THR A 62 74.127 0.959 10.027 1.00 1.00 C ATOM 904 O THR A 62 74.047 0.226 9.061 1.00 1.00 O ATOM 905 CB THR A 62 75.899 2.193 8.794 1.00 1.00 C ATOM 906 OG1 THR A 62 76.628 1.036 8.409 1.00 1.00 O ATOM 907 CG2 THR A 62 76.843 3.395 8.861 1.00 1.00 C ATOM 0 H THR A 62 76.300 0.417 11.219 1.00 1.00 H new ATOM 0 HA THR A 62 74.878 2.901 10.560 1.00 1.00 H new ATOM 0 HB THR A 62 75.116 2.390 8.062 1.00 1.00 H new ATOM 0 HG1 THR A 62 76.043 0.251 8.454 1.00 1.00 H new ATOM 0 HG21 THR A 62 77.293 3.559 7.882 1.00 1.00 H new ATOM 0 HG22 THR A 62 76.282 4.282 9.156 1.00 1.00 H new ATOM 0 HG23 THR A 62 77.627 3.201 9.593 1.00 1.00 H new ATOM 915 N ASP A 63 73.230 0.935 10.969 1.00 1.00 N ATOM 916 CA ASP A 63 72.085 -0.003 10.866 1.00 1.00 C ATOM 917 C ASP A 63 71.175 0.481 9.740 1.00 1.00 C ATOM 918 O ASP A 63 70.026 0.100 9.652 1.00 1.00 O ATOM 919 CB ASP A 63 71.309 -0.017 12.185 1.00 1.00 C ATOM 920 CG ASP A 63 70.139 -0.997 12.079 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.219 -1.898 11.261 1.00 1.00 O ATOM 922 OD2 ASP A 63 69.183 -0.830 12.819 1.00 1.00 O ATOM 0 H ASP A 63 73.241 1.523 11.803 1.00 1.00 H new ATOM 0 HA ASP A 63 72.441 -1.012 10.658 1.00 1.00 H new ATOM 0 HB2 ASP A 63 71.968 -0.308 13.003 1.00 1.00 H new ATOM 0 HB3 ASP A 63 70.940 0.983 12.413 1.00 1.00 H new ATOM 927 N ILE A 64 71.694 1.328 8.882 1.00 1.00 N ATOM 928 CA ILE A 64 70.887 1.866 7.749 1.00 1.00 C ATOM 929 C ILE A 64 69.450 2.088 8.214 1.00 1.00 C ATOM 930 O ILE A 64 68.508 2.017 7.452 1.00 1.00 O ATOM 931 CB ILE A 64 70.969 0.881 6.572 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.000 1.662 5.256 1.00 1.00 C ATOM 933 CG2 ILE A 64 69.746 -0.038 6.588 1.00 1.00 C ATOM 934 CD1 ILE A 64 69.726 2.499 5.129 1.00 1.00 C ATOM 0 H ILE A 64 72.654 1.671 8.922 1.00 1.00 H new ATOM 0 HA ILE A 64 71.276 2.827 7.414 1.00 1.00 H new ATOM 0 HB ILE A 64 71.875 0.282 6.663 1.00 1.00 H new ATOM 0 HG12 ILE A 64 71.877 2.308 5.225 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.081 0.974 4.414 1.00 1.00 H new ATOM 0 HG21 ILE A 64 69.805 -0.736 5.753 1.00 1.00 H new ATOM 0 HG22 ILE A 64 69.721 -0.594 7.525 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.840 0.561 6.497 1.00 1.00 H new ATOM 0 HD11 ILE A 64 69.748 3.055 4.192 1.00 1.00 H new ATOM 0 HD12 ILE A 64 68.856 1.842 5.141 1.00 1.00 H new ATOM 0 HD13 ILE A 64 69.665 3.197 5.964 1.00 1.00 H new ATOM 946 N THR A 65 69.293 2.374 9.476 1.00 1.00 N ATOM 947 CA THR A 65 67.933 2.626 10.036 1.00 1.00 C ATOM 948 C THR A 65 67.917 4.027 10.633 1.00 1.00 C ATOM 949 O THR A 65 66.885 4.655 10.763 1.00 1.00 O ATOM 950 CB THR A 65 67.627 1.598 11.129 1.00 1.00 C ATOM 951 OG1 THR A 65 67.884 0.292 10.633 1.00 1.00 O ATOM 952 CG2 THR A 65 66.158 1.710 11.541 1.00 1.00 C ATOM 0 H THR A 65 70.055 2.445 10.151 1.00 1.00 H new ATOM 0 HA THR A 65 67.181 2.540 9.252 1.00 1.00 H new ATOM 0 HB THR A 65 68.260 1.789 11.996 1.00 1.00 H new ATOM 0 HG1 THR A 65 68.767 0.271 10.208 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.941 0.978 12.319 1.00 1.00 H new ATOM 0 HG22 THR A 65 65.962 2.712 11.922 1.00 1.00 H new ATOM 0 HG23 THR A 65 65.522 1.520 10.676 1.00 1.00 H new ATOM 960 N VAL A 66 69.069 4.520 10.988 1.00 1.00 N ATOM 961 CA VAL A 66 69.160 5.883 11.572 1.00 1.00 C ATOM 962 C VAL A 66 70.534 6.468 11.239 1.00 1.00 C ATOM 963 O VAL A 66 70.763 7.652 11.382 1.00 1.00 O ATOM 964 CB VAL A 66 68.988 5.804 13.095 1.00 1.00 C ATOM 965 CG1 VAL A 66 67.502 5.889 13.447 1.00 1.00 C ATOM 966 CG2 VAL A 66 69.556 4.477 13.603 1.00 1.00 C ATOM 0 H VAL A 66 69.960 4.031 10.897 1.00 1.00 H new ATOM 0 HA VAL A 66 68.376 6.518 11.159 1.00 1.00 H new ATOM 0 HB VAL A 66 69.520 6.632 13.564 1.00 1.00 H new ATOM 0 HG11 VAL A 66 67.381 5.833 14.529 1.00 1.00 H new ATOM 0 HG12 VAL A 66 67.096 6.833 13.085 1.00 1.00 H new ATOM 0 HG13 VAL A 66 66.969 5.061 12.979 1.00 1.00 H new ATOM 0 HG21 VAL A 66 69.435 4.420 14.685 1.00 1.00 H new ATOM 0 HG22 VAL A 66 69.024 3.650 13.134 1.00 1.00 H new ATOM 0 HG23 VAL A 66 70.615 4.415 13.353 1.00 1.00 H new ATOM 976 N ILE A 67 71.454 5.646 10.793 1.00 1.00 N ATOM 977 CA ILE A 67 72.811 6.162 10.450 1.00 1.00 C ATOM 978 C ILE A 67 73.266 5.556 9.122 1.00 1.00 C ATOM 979 O ILE A 67 73.869 4.502 9.085 1.00 1.00 O ATOM 980 CB ILE A 67 73.800 5.780 11.552 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.269 6.265 12.903 1.00 1.00 C ATOM 982 CG2 ILE A 67 75.154 6.435 11.273 1.00 1.00 C ATOM 983 CD1 ILE A 67 74.216 5.813 14.016 1.00 1.00 C ATOM 0 H ILE A 67 71.322 4.644 10.653 1.00 1.00 H new ATOM 0 HA ILE A 67 72.773 7.248 10.360 1.00 1.00 H new ATOM 0 HB ILE A 67 73.918 4.697 11.574 1.00 1.00 H new ATOM 0 HG12 ILE A 67 73.183 7.352 12.903 1.00 1.00 H new ATOM 0 HG13 ILE A 67 72.270 5.866 13.077 1.00 1.00 H new ATOM 0 HG21 ILE A 67 75.859 6.163 12.059 1.00 1.00 H new ATOM 0 HG22 ILE A 67 75.533 6.091 10.310 1.00 1.00 H new ATOM 0 HG23 ILE A 67 75.036 7.518 11.251 1.00 1.00 H new ATOM 0 HD11 ILE A 67 73.838 6.158 14.978 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.279 4.725 14.020 1.00 1.00 H new ATOM 0 HD13 ILE A 67 75.207 6.233 13.844 1.00 1.00 H new ATOM 995 N CYS A 68 72.988 6.216 8.032 1.00 1.00 N ATOM 996 CA CYS A 68 73.410 5.682 6.706 1.00 1.00 C ATOM 997 C CYS A 68 74.739 6.332 6.303 1.00 1.00 C ATOM 998 O CYS A 68 74.970 7.495 6.568 1.00 1.00 O ATOM 999 CB CYS A 68 72.332 6.008 5.666 1.00 1.00 C ATOM 1000 SG CYS A 68 73.098 6.193 4.036 1.00 1.00 S ATOM 0 H CYS A 68 72.486 7.103 8.002 1.00 1.00 H new ATOM 0 HA CYS A 68 73.540 4.601 6.762 1.00 1.00 H new ATOM 0 HB2 CYS A 68 71.585 5.214 5.640 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.812 6.926 5.941 1.00 1.00 H new ATOM 0 HG CYS A 68 72.182 6.467 3.155 1.00 1.00 H new ATOM 1005 N PRO A 69 75.614 5.591 5.667 1.00 1.00 N ATOM 1006 CA PRO A 69 76.938 6.114 5.227 1.00 1.00 C ATOM 1007 C PRO A 69 76.852 7.537 4.665 1.00 1.00 C ATOM 1008 O PRO A 69 77.728 8.352 4.873 1.00 1.00 O ATOM 1009 CB PRO A 69 77.360 5.134 4.132 1.00 1.00 C ATOM 1010 CG PRO A 69 76.699 3.841 4.487 1.00 1.00 C ATOM 1011 CD PRO A 69 75.439 4.178 5.293 1.00 1.00 C ATOM 0 HA PRO A 69 77.642 6.181 6.056 1.00 1.00 H new ATOM 0 HB2 PRO A 69 77.043 5.482 3.149 1.00 1.00 H new ATOM 0 HB3 PRO A 69 78.444 5.026 4.097 1.00 1.00 H new ATOM 0 HG2 PRO A 69 76.441 3.282 3.588 1.00 1.00 H new ATOM 0 HG3 PRO A 69 77.372 3.213 5.071 1.00 1.00 H new ATOM 0 HD2 PRO A 69 74.536 4.032 4.700 1.00 1.00 H new ATOM 0 HD3 PRO A 69 75.348 3.542 6.173 1.00 1.00 H new ATOM 1019 N TRP A 70 75.807 7.836 3.944 1.00 1.00 N ATOM 1020 CA TRP A 70 75.668 9.198 3.356 1.00 1.00 C ATOM 1021 C TRP A 70 75.627 10.248 4.471 1.00 1.00 C ATOM 1022 O TRP A 70 75.820 11.424 4.233 1.00 1.00 O ATOM 1023 CB TRP A 70 74.376 9.262 2.538 1.00 1.00 C ATOM 1024 CG TRP A 70 74.207 10.635 1.971 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.215 11.498 1.711 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.976 11.317 1.590 1.00 1.00 C ATOM 1027 NE1 TRP A 70 74.684 12.665 1.196 1.00 1.00 N ATOM 1028 CE2 TRP A 70 73.308 12.604 1.101 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.620 10.950 1.621 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 72.326 13.494 0.658 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.631 11.840 1.177 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.982 13.109 0.697 1.00 1.00 C ATOM 0 H TRP A 70 75.042 7.194 3.736 1.00 1.00 H new ATOM 0 HA TRP A 70 76.522 9.403 2.710 1.00 1.00 H new ATOM 0 HB2 TRP A 70 74.406 8.527 1.734 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.523 9.010 3.168 1.00 1.00 H new ATOM 0 HD1 TRP A 70 76.265 11.306 1.879 1.00 1.00 H new ATOM 0 HE1 TRP A 70 75.241 13.474 0.920 1.00 1.00 H new ATOM 0 HE3 TRP A 70 71.337 9.975 1.990 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 72.602 14.471 0.289 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.592 11.545 1.205 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.215 13.789 0.357 1.00 1.00 H new ATOM 1043 N GLU A 71 75.380 9.837 5.685 1.00 1.00 N ATOM 1044 CA GLU A 71 75.329 10.818 6.807 1.00 1.00 C ATOM 1045 C GLU A 71 76.751 11.133 7.275 1.00 1.00 C ATOM 1046 O GLU A 71 77.155 12.278 7.338 1.00 1.00 O ATOM 1047 CB GLU A 71 74.534 10.226 7.972 1.00 1.00 C ATOM 1048 CG GLU A 71 73.043 10.227 7.627 1.00 1.00 C ATOM 1049 CD GLU A 71 72.235 9.805 8.855 1.00 1.00 C ATOM 1050 OE1 GLU A 71 72.839 9.591 9.893 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.025 9.701 8.736 1.00 1.00 O ATOM 0 H GLU A 71 75.212 8.866 5.948 1.00 1.00 H new ATOM 0 HA GLU A 71 74.845 11.732 6.464 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.870 9.209 8.176 1.00 1.00 H new ATOM 0 HB3 GLU A 71 74.709 10.807 8.878 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.735 11.220 7.300 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.850 9.545 6.799 1.00 1.00 H new ATOM 1058 N ALA A 72 77.513 10.128 7.607 1.00 1.00 N ATOM 1059 CA ALA A 72 78.906 10.371 8.075 1.00 1.00 C ATOM 1060 C ALA A 72 79.777 10.801 6.893 1.00 1.00 C ATOM 1061 O ALA A 72 80.650 11.636 7.024 1.00 1.00 O ATOM 1062 CB ALA A 72 79.471 9.086 8.685 1.00 1.00 C ATOM 0 H ALA A 72 77.231 9.148 7.574 1.00 1.00 H new ATOM 0 HA ALA A 72 78.902 11.160 8.827 1.00 1.00 H new ATOM 0 HB1 ALA A 72 80.490 9.263 9.028 1.00 1.00 H new ATOM 0 HB2 ALA A 72 78.852 8.781 9.529 1.00 1.00 H new ATOM 0 HB3 ALA A 72 79.473 8.297 7.933 1.00 1.00 H new ATOM 1068 N CYS A 73 79.550 10.236 5.738 1.00 1.00 N ATOM 1069 CA CYS A 73 80.368 10.613 4.551 1.00 1.00 C ATOM 1070 C CYS A 73 79.849 11.928 3.966 1.00 1.00 C ATOM 1071 O CYS A 73 80.500 12.554 3.153 1.00 1.00 O ATOM 1072 CB CYS A 73 80.271 9.511 3.494 1.00 1.00 C ATOM 1073 SG CYS A 73 81.138 8.035 4.081 1.00 1.00 S ATOM 0 H CYS A 73 78.834 9.530 5.566 1.00 1.00 H new ATOM 0 HA CYS A 73 81.408 10.737 4.853 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.226 9.276 3.293 1.00 1.00 H new ATOM 0 HB3 CYS A 73 80.707 9.853 2.555 1.00 1.00 H new ATOM 0 HG CYS A 73 81.054 7.097 3.185 1.00 1.00 H new ATOM 1078 N ASN A 74 78.679 12.349 4.373 1.00 1.00 N ATOM 1079 CA ASN A 74 78.107 13.624 3.845 1.00 1.00 C ATOM 1080 C ASN A 74 78.413 13.750 2.349 1.00 1.00 C ATOM 1081 O ASN A 74 78.035 12.911 1.557 1.00 1.00 O ATOM 1082 CB ASN A 74 78.718 14.811 4.597 1.00 1.00 C ATOM 1083 CG ASN A 74 80.243 14.689 4.593 1.00 1.00 C ATOM 1084 OD1 ASN A 74 80.895 15.101 3.654 1.00 1.00 O ATOM 1085 ND2 ASN A 74 80.844 14.137 5.612 1.00 1.00 N ATOM 0 H ASN A 74 78.093 11.862 5.051 1.00 1.00 H new ATOM 0 HA ASN A 74 77.027 13.620 3.990 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.416 15.747 4.127 1.00 1.00 H new ATOM 0 HB3 ASN A 74 78.347 14.835 5.622 1.00 1.00 H new ATOM 0 HD21 ASN A 74 81.860 14.052 5.620 1.00 1.00 H new ATOM 0 HD22 ASN A 74 80.297 13.791 6.400 1.00 1.00 H new ATOM 1092 N HIS A 75 79.096 14.791 1.958 1.00 1.00 N ATOM 1093 CA HIS A 75 79.426 14.964 0.516 1.00 1.00 C ATOM 1094 C HIS A 75 80.121 13.703 0.000 1.00 1.00 C ATOM 1095 O HIS A 75 80.765 12.989 0.743 1.00 1.00 O ATOM 1096 CB HIS A 75 80.358 16.166 0.348 1.00 1.00 C ATOM 1097 CG HIS A 75 80.433 16.544 -1.106 1.00 1.00 C ATOM 1098 ND1 HIS A 75 79.310 16.579 -1.919 1.00 1.00 N ATOM 1099 CD2 HIS A 75 81.488 16.908 -1.907 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.709 16.950 -3.149 1.00 1.00 C ATOM 1101 NE2 HIS A 75 81.026 17.162 -3.194 1.00 1.00 N ATOM 0 H HIS A 75 79.439 15.528 2.574 1.00 1.00 H new ATOM 0 HA HIS A 75 78.510 15.133 -0.051 1.00 1.00 H new ATOM 0 HB2 HIS A 75 79.992 17.008 0.935 1.00 1.00 H new ATOM 0 HB3 HIS A 75 81.352 15.924 0.723 1.00 1.00 H new ATOM 0 HD2 HIS A 75 82.517 16.985 -1.587 1.00 1.00 H new ATOM 0 HE1 HIS A 75 79.046 17.062 -3.994 1.00 1.00 H new ATOM 0 HE2 HIS A 75 81.578 17.450 -4.002 1.00 1.00 H new ATOM 1110 N CYS A 76 79.996 13.423 -1.268 1.00 1.00 N ATOM 1111 CA CYS A 76 80.650 12.207 -1.831 1.00 1.00 C ATOM 1112 C CYS A 76 80.899 12.411 -3.327 1.00 1.00 C ATOM 1113 O CYS A 76 79.983 12.625 -4.096 1.00 1.00 O ATOM 1114 CB CYS A 76 79.738 10.996 -1.624 1.00 1.00 C ATOM 1115 SG CYS A 76 78.047 11.422 -2.110 1.00 1.00 S ATOM 0 H CYS A 76 79.470 13.983 -1.939 1.00 1.00 H new ATOM 0 HA CYS A 76 81.600 12.036 -1.325 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.096 10.153 -2.215 1.00 1.00 H new ATOM 0 HB3 CYS A 76 79.760 10.685 -0.579 1.00 1.00 H new ATOM 0 HG CYS A 76 78.077 12.178 -3.167 1.00 1.00 H new ATOM 1120 N GLU A 77 82.134 12.350 -3.745 1.00 1.00 N ATOM 1121 CA GLU A 77 82.444 12.545 -5.189 1.00 1.00 C ATOM 1122 C GLU A 77 81.861 11.390 -6.005 1.00 1.00 C ATOM 1123 O GLU A 77 82.015 10.234 -5.664 1.00 1.00 O ATOM 1124 CB GLU A 77 83.962 12.590 -5.383 1.00 1.00 C ATOM 1125 CG GLU A 77 84.549 13.732 -4.551 1.00 1.00 C ATOM 1126 CD GLU A 77 86.077 13.684 -4.624 1.00 1.00 C ATOM 1127 OE1 GLU A 77 86.596 13.629 -5.726 1.00 1.00 O ATOM 1128 OE2 GLU A 77 86.701 13.703 -3.576 1.00 1.00 O ATOM 0 H GLU A 77 82.942 12.173 -3.148 1.00 1.00 H new ATOM 0 HA GLU A 77 82.004 13.483 -5.527 1.00 1.00 H new ATOM 0 HB2 GLU A 77 84.406 11.641 -5.082 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.201 12.734 -6.437 1.00 1.00 H new ATOM 0 HG2 GLU A 77 84.187 14.690 -4.923 1.00 1.00 H new ATOM 0 HG3 GLU A 77 84.221 13.647 -3.515 1.00 1.00 H new ATOM 1135 N LEU A 78 81.194 11.695 -7.084 1.00 1.00 N ATOM 1136 CA LEU A 78 80.604 10.618 -7.928 1.00 1.00 C ATOM 1137 C LEU A 78 81.733 9.826 -8.592 1.00 1.00 C ATOM 1138 O LEU A 78 81.556 8.696 -9.000 1.00 1.00 O ATOM 1139 CB LEU A 78 79.714 11.253 -9.003 1.00 1.00 C ATOM 1140 CG LEU A 78 78.980 10.157 -9.778 1.00 1.00 C ATOM 1141 CD1 LEU A 78 77.869 9.570 -8.906 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.369 10.754 -11.047 1.00 1.00 C ATOM 0 H LEU A 78 81.032 12.645 -7.418 1.00 1.00 H new ATOM 0 HA LEU A 78 80.005 9.947 -7.312 1.00 1.00 H new ATOM 0 HB2 LEU A 78 78.995 11.929 -8.541 1.00 1.00 H new ATOM 0 HB3 LEU A 78 80.320 11.850 -9.684 1.00 1.00 H new ATOM 0 HG LEU A 78 79.684 9.369 -10.047 1.00 1.00 H new ATOM 0 HD11 LEU A 78 77.347 8.789 -9.459 1.00 1.00 H new ATOM 0 HD12 LEU A 78 78.303 9.145 -8.001 1.00 1.00 H new ATOM 0 HD13 LEU A 78 77.164 10.357 -8.636 1.00 1.00 H new ATOM 0 HD21 LEU A 78 77.846 9.974 -11.600 1.00 1.00 H new ATOM 0 HD22 LEU A 78 77.666 11.541 -10.776 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.160 11.172 -11.670 1.00 1.00 H new