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 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 60:sc= 0.311 USER MOD Single : A 65 THR OG1 : rot -11:sc= 0.158 USER MOD Single : A 68 CYS SG : rot 180:sc= -1.32 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN :FLIP amide:sc= -0.662! C(o=-2!,f=-0.66!) USER MOD Single : A 75 HIS : no HD1:sc= 0.773 K(o=0.77,f=-5!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 79.894 12.932 1.892 1.00 1.00 N ATOM 878 CA GLY A 59 80.024 12.997 0.407 1.00 1.00 C ATOM 879 C GLY A 59 79.945 11.588 -0.184 1.00 1.00 C ATOM 880 O GLY A 59 79.870 11.413 -1.385 1.00 1.00 O ATOM 0 HA2 GLY A 59 79.233 13.620 -0.009 1.00 1.00 H new ATOM 0 HA3 GLY A 59 80.972 13.462 0.136 1.00 1.00 H new ATOM 884 N CYS A 60 79.962 10.581 0.645 1.00 1.00 N ATOM 885 CA CYS A 60 79.888 9.186 0.125 1.00 1.00 C ATOM 886 C CYS A 60 80.964 8.982 -0.944 1.00 1.00 C ATOM 887 O CYS A 60 82.036 9.552 -0.878 1.00 1.00 O ATOM 888 CB CYS A 60 78.508 8.941 -0.489 1.00 1.00 C ATOM 889 SG CYS A 60 77.230 9.242 0.757 1.00 1.00 S ATOM 0 H CYS A 60 80.024 10.663 1.660 1.00 1.00 H new ATOM 0 HA CYS A 60 80.051 8.485 0.944 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.358 9.598 -1.346 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.438 7.917 -0.857 1.00 1.00 H new ATOM 0 HG CYS A 60 76.058 9.036 0.235 1.00 1.00 H new ATOM 894 N GLY A 61 80.687 8.171 -1.929 1.00 1.00 N ATOM 895 CA GLY A 61 81.691 7.926 -3.004 1.00 1.00 C ATOM 896 C GLY A 61 81.501 6.514 -3.561 1.00 1.00 C ATOM 897 O GLY A 61 82.195 5.590 -3.185 1.00 1.00 O ATOM 0 H GLY A 61 79.807 7.667 -2.036 1.00 1.00 H new ATOM 0 HA2 GLY A 61 81.576 8.662 -3.800 1.00 1.00 H new ATOM 0 HA3 GLY A 61 82.700 8.040 -2.608 1.00 1.00 H new ATOM 901 N THR A 62 80.564 6.338 -4.452 1.00 1.00 N ATOM 902 CA THR A 62 80.327 4.984 -5.030 1.00 1.00 C ATOM 903 C THR A 62 79.758 5.121 -6.441 1.00 1.00 C ATOM 904 O THR A 62 78.636 4.740 -6.706 1.00 1.00 O ATOM 905 CB THR A 62 79.328 4.225 -4.153 1.00 1.00 C ATOM 906 OG1 THR A 62 78.138 4.989 -4.025 1.00 1.00 O ATOM 907 CG2 THR A 62 79.937 3.988 -2.770 1.00 1.00 C ATOM 0 H THR A 62 79.952 7.073 -4.805 1.00 1.00 H new ATOM 0 HA THR A 62 81.269 4.438 -5.070 1.00 1.00 H new ATOM 0 HB THR A 62 79.096 3.265 -4.613 1.00 1.00 H new ATOM 0 HG1 THR A 62 77.745 5.134 -4.911 1.00 1.00 H new ATOM 0 HG21 THR A 62 79.225 3.448 -2.147 1.00 1.00 H new ATOM 0 HG22 THR A 62 80.850 3.401 -2.870 1.00 1.00 H new ATOM 0 HG23 THR A 62 80.171 4.946 -2.306 1.00 1.00 H new ATOM 915 N ASP A 63 80.525 5.651 -7.352 1.00 1.00 N ATOM 916 CA ASP A 63 80.026 5.798 -8.747 1.00 1.00 C ATOM 917 C ASP A 63 79.913 4.411 -9.382 1.00 1.00 C ATOM 918 O ASP A 63 80.058 4.252 -10.578 1.00 1.00 O ATOM 919 CB ASP A 63 81.007 6.653 -9.553 1.00 1.00 C ATOM 920 CG ASP A 63 82.376 5.970 -9.581 1.00 1.00 C ATOM 921 OD1 ASP A 63 82.533 5.034 -10.348 1.00 1.00 O ATOM 922 OD2 ASP A 63 83.244 6.396 -8.837 1.00 1.00 O ATOM 0 H ASP A 63 81.474 5.988 -7.191 1.00 1.00 H new ATOM 0 HA ASP A 63 79.049 6.282 -8.742 1.00 1.00 H new ATOM 0 HB2 ASP A 63 80.637 6.790 -10.569 1.00 1.00 H new ATOM 0 HB3 ASP A 63 81.092 7.644 -9.108 1.00 1.00 H new ATOM 927 N ILE A 64 79.660 3.405 -8.585 1.00 1.00 N ATOM 928 CA ILE A 64 79.543 2.022 -9.126 1.00 1.00 C ATOM 929 C ILE A 64 80.630 1.785 -10.169 1.00 1.00 C ATOM 930 O ILE A 64 80.370 1.764 -11.355 1.00 1.00 O ATOM 931 CB ILE A 64 78.176 1.824 -9.779 1.00 1.00 C ATOM 932 CG1 ILE A 64 77.077 2.175 -8.774 1.00 1.00 C ATOM 933 CG2 ILE A 64 78.023 0.365 -10.212 1.00 1.00 C ATOM 934 CD1 ILE A 64 76.659 3.634 -8.962 1.00 1.00 C ATOM 0 H ILE A 64 79.529 3.485 -7.577 1.00 1.00 H new ATOM 0 HA ILE A 64 79.657 1.315 -8.304 1.00 1.00 H new ATOM 0 HB ILE A 64 78.093 2.472 -10.652 1.00 1.00 H new ATOM 0 HG12 ILE A 64 76.218 1.519 -8.915 1.00 1.00 H new ATOM 0 HG13 ILE A 64 77.436 2.017 -7.757 1.00 1.00 H new ATOM 0 HG21 ILE A 64 77.048 0.224 -10.678 1.00 1.00 H new ATOM 0 HG22 ILE A 64 78.806 0.114 -10.927 1.00 1.00 H new ATOM 0 HG23 ILE A 64 78.106 -0.284 -9.340 1.00 1.00 H new ATOM 0 HD11 ILE A 64 75.876 3.883 -8.246 1.00 1.00 H new ATOM 0 HD12 ILE A 64 77.520 4.283 -8.799 1.00 1.00 H new ATOM 0 HD13 ILE A 64 76.283 3.777 -9.975 1.00 1.00 H new ATOM 946 N THR A 65 81.844 1.597 -9.741 1.00 1.00 N ATOM 947 CA THR A 65 82.933 1.349 -10.718 1.00 1.00 C ATOM 948 C THR A 65 82.731 -0.039 -11.317 1.00 1.00 C ATOM 949 O THR A 65 83.647 -0.830 -11.415 1.00 1.00 O ATOM 950 CB THR A 65 84.291 1.418 -10.012 1.00 1.00 C ATOM 951 OG1 THR A 65 84.490 2.728 -9.501 1.00 1.00 O ATOM 952 CG2 THR A 65 85.403 1.081 -11.007 1.00 1.00 C ATOM 0 H THR A 65 82.128 1.604 -8.761 1.00 1.00 H new ATOM 0 HA THR A 65 82.911 2.104 -11.504 1.00 1.00 H new ATOM 0 HB THR A 65 84.312 0.701 -9.192 1.00 1.00 H new ATOM 0 HG1 THR A 65 83.802 3.327 -9.859 1.00 1.00 H new ATOM 0 HG21 THR A 65 86.369 1.130 -10.504 1.00 1.00 H new ATOM 0 HG22 THR A 65 85.249 0.075 -11.398 1.00 1.00 H new ATOM 0 HG23 THR A 65 85.385 1.797 -11.829 1.00 1.00 H new ATOM 960 N VAL A 66 81.525 -0.339 -11.712 1.00 1.00 N ATOM 961 CA VAL A 66 81.235 -1.673 -12.302 1.00 1.00 C ATOM 962 C VAL A 66 81.358 -2.738 -11.212 1.00 1.00 C ATOM 963 O VAL A 66 80.873 -3.844 -11.353 1.00 1.00 O ATOM 964 CB VAL A 66 82.232 -1.963 -13.433 1.00 1.00 C ATOM 965 CG1 VAL A 66 81.590 -2.907 -14.451 1.00 1.00 C ATOM 966 CG2 VAL A 66 82.612 -0.652 -14.125 1.00 1.00 C ATOM 0 H VAL A 66 80.723 0.288 -11.650 1.00 1.00 H new ATOM 0 HA VAL A 66 80.224 -1.686 -12.710 1.00 1.00 H new ATOM 0 HB VAL A 66 83.126 -2.429 -13.018 1.00 1.00 H new ATOM 0 HG11 VAL A 66 82.298 -3.113 -15.254 1.00 1.00 H new ATOM 0 HG12 VAL A 66 81.317 -3.841 -13.960 1.00 1.00 H new ATOM 0 HG13 VAL A 66 80.696 -2.441 -14.866 1.00 1.00 H new ATOM 0 HG21 VAL A 66 83.320 -0.856 -14.928 1.00 1.00 H new ATOM 0 HG22 VAL A 66 81.718 -0.187 -14.539 1.00 1.00 H new ATOM 0 HG23 VAL A 66 83.070 0.022 -13.401 1.00 1.00 H new ATOM 976 N ILE A 67 82.002 -2.411 -10.122 1.00 1.00 N ATOM 977 CA ILE A 67 82.158 -3.399 -9.016 1.00 1.00 C ATOM 978 C ILE A 67 81.892 -2.718 -7.672 1.00 1.00 C ATOM 979 O ILE A 67 82.790 -2.185 -7.050 1.00 1.00 O ATOM 980 CB ILE A 67 83.582 -3.957 -9.028 1.00 1.00 C ATOM 981 CG1 ILE A 67 83.914 -4.473 -10.430 1.00 1.00 C ATOM 982 CG2 ILE A 67 83.689 -5.107 -8.024 1.00 1.00 C ATOM 983 CD1 ILE A 67 85.343 -5.021 -10.447 1.00 1.00 C ATOM 0 H ILE A 67 82.427 -1.500 -9.951 1.00 1.00 H new ATOM 0 HA ILE A 67 81.445 -4.211 -9.157 1.00 1.00 H new ATOM 0 HB ILE A 67 84.283 -3.169 -8.753 1.00 1.00 H new ATOM 0 HG12 ILE A 67 83.210 -5.254 -10.718 1.00 1.00 H new ATOM 0 HG13 ILE A 67 83.813 -3.669 -11.159 1.00 1.00 H new ATOM 0 HG21 ILE A 67 84.704 -5.504 -8.033 1.00 1.00 H new ATOM 0 HG22 ILE A 67 83.451 -4.741 -7.025 1.00 1.00 H new ATOM 0 HG23 ILE A 67 82.988 -5.896 -8.298 1.00 1.00 H new ATOM 0 HD11 ILE A 67 85.580 -5.389 -11.445 1.00 1.00 H new ATOM 0 HD12 ILE A 67 86.040 -4.228 -10.178 1.00 1.00 H new ATOM 0 HD13 ILE A 67 85.428 -5.838 -9.730 1.00 1.00 H new ATOM 995 N CYS A 68 80.673 -2.741 -7.210 1.00 1.00 N ATOM 996 CA CYS A 68 80.363 -2.107 -5.898 1.00 1.00 C ATOM 997 C CYS A 68 80.495 -3.158 -4.792 1.00 1.00 C ATOM 998 O CYS A 68 80.458 -4.345 -5.050 1.00 1.00 O ATOM 999 CB CYS A 68 78.931 -1.558 -5.920 1.00 1.00 C ATOM 1000 SG CYS A 68 78.976 0.251 -5.901 1.00 1.00 S ATOM 0 H CYS A 68 79.878 -3.171 -7.684 1.00 1.00 H new ATOM 0 HA CYS A 68 81.057 -1.288 -5.710 1.00 1.00 H new ATOM 0 HB2 CYS A 68 78.409 -1.910 -6.810 1.00 1.00 H new ATOM 0 HB3 CYS A 68 78.376 -1.927 -5.058 1.00 1.00 H new ATOM 0 HG CYS A 68 77.762 0.716 -5.922 1.00 1.00 H new ATOM 1005 N PRO A 69 80.643 -2.727 -3.568 1.00 1.00 N ATOM 1006 CA PRO A 69 80.777 -3.641 -2.406 1.00 1.00 C ATOM 1007 C PRO A 69 79.908 -4.893 -2.562 1.00 1.00 C ATOM 1008 O PRO A 69 80.245 -5.959 -2.087 1.00 1.00 O ATOM 1009 CB PRO A 69 80.295 -2.783 -1.238 1.00 1.00 C ATOM 1010 CG PRO A 69 80.642 -1.379 -1.617 1.00 1.00 C ATOM 1011 CD PRO A 69 80.693 -1.317 -3.149 1.00 1.00 C ATOM 0 HA PRO A 69 81.792 -4.017 -2.281 1.00 1.00 H new ATOM 0 HB2 PRO A 69 79.222 -2.896 -1.083 1.00 1.00 H new ATOM 0 HB3 PRO A 69 80.784 -3.073 -0.308 1.00 1.00 H new ATOM 0 HG2 PRO A 69 79.899 -0.682 -1.229 1.00 1.00 H new ATOM 0 HG3 PRO A 69 81.603 -1.092 -1.189 1.00 1.00 H new ATOM 0 HD2 PRO A 69 79.854 -0.751 -3.553 1.00 1.00 H new ATOM 0 HD3 PRO A 69 81.603 -0.830 -3.498 1.00 1.00 H new ATOM 1019 N TRP A 70 78.797 -4.768 -3.234 1.00 1.00 N ATOM 1020 CA TRP A 70 77.910 -5.946 -3.435 1.00 1.00 C ATOM 1021 C TRP A 70 78.682 -7.022 -4.202 1.00 1.00 C ATOM 1022 O TRP A 70 78.197 -8.114 -4.421 1.00 1.00 O ATOM 1023 CB TRP A 70 76.674 -5.514 -4.236 1.00 1.00 C ATOM 1024 CG TRP A 70 76.089 -6.700 -4.933 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.606 -7.803 -4.317 1.00 1.00 C ATOM 1026 CD2 TRP A 70 75.915 -6.921 -6.364 1.00 1.00 C ATOM 1027 NE1 TRP A 70 75.148 -8.687 -5.276 1.00 1.00 N ATOM 1028 CE2 TRP A 70 75.316 -8.190 -6.553 1.00 1.00 C ATOM 1029 CE3 TRP A 70 76.216 -6.154 -7.502 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 75.026 -8.679 -7.830 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 75.926 -6.641 -8.785 1.00 1.00 C ATOM 1032 CH2 TRP A 70 75.333 -7.900 -8.950 1.00 1.00 C ATOM 0 H TRP A 70 78.465 -3.899 -3.653 1.00 1.00 H new ATOM 0 HA TRP A 70 77.590 -6.347 -2.473 1.00 1.00 H new ATOM 0 HB2 TRP A 70 75.934 -5.069 -3.571 1.00 1.00 H new ATOM 0 HB3 TRP A 70 76.948 -4.750 -4.964 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.582 -7.966 -3.250 1.00 1.00 H new ATOM 0 HE1 TRP A 70 74.736 -9.596 -5.066 1.00 1.00 H new ATOM 0 HE3 TRP A 70 76.674 -5.183 -7.388 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 74.569 -9.650 -7.951 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 76.161 -6.041 -9.652 1.00 1.00 H new ATOM 0 HH2 TRP A 70 75.113 -8.268 -9.941 1.00 1.00 H new ATOM 1043 N GLU A 71 79.885 -6.717 -4.610 1.00 1.00 N ATOM 1044 CA GLU A 71 80.702 -7.711 -5.365 1.00 1.00 C ATOM 1045 C GLU A 71 82.131 -7.708 -4.820 1.00 1.00 C ATOM 1046 O GLU A 71 82.755 -8.741 -4.679 1.00 1.00 O ATOM 1047 CB GLU A 71 80.724 -7.332 -6.848 1.00 1.00 C ATOM 1048 CG GLU A 71 79.294 -7.307 -7.390 1.00 1.00 C ATOM 1049 CD GLU A 71 78.720 -8.725 -7.384 1.00 1.00 C ATOM 1050 OE1 GLU A 71 79.169 -9.528 -8.185 1.00 1.00 O ATOM 1051 OE2 GLU A 71 77.841 -8.984 -6.579 1.00 1.00 O ATOM 0 H GLU A 71 80.339 -5.817 -4.452 1.00 1.00 H new ATOM 0 HA GLU A 71 80.267 -8.704 -5.250 1.00 1.00 H new ATOM 0 HB2 GLU A 71 81.190 -6.355 -6.978 1.00 1.00 H new ATOM 0 HB3 GLU A 71 81.324 -8.049 -7.409 1.00 1.00 H new ATOM 0 HG2 GLU A 71 78.674 -6.650 -6.780 1.00 1.00 H new ATOM 0 HG3 GLU A 71 79.285 -6.904 -8.403 1.00 1.00 H new ATOM 1058 N ALA A 72 82.654 -6.553 -4.511 1.00 1.00 N ATOM 1059 CA ALA A 72 84.042 -6.483 -3.975 1.00 1.00 C ATOM 1060 C ALA A 72 84.046 -6.911 -2.506 1.00 1.00 C ATOM 1061 O ALA A 72 84.970 -7.547 -2.038 1.00 1.00 O ATOM 1062 CB ALA A 72 84.560 -5.048 -4.085 1.00 1.00 C ATOM 0 H ALA A 72 82.180 -5.655 -4.607 1.00 1.00 H new ATOM 0 HA ALA A 72 84.685 -7.149 -4.550 1.00 1.00 H new ATOM 0 HB1 ALA A 72 85.576 -4.997 -3.693 1.00 1.00 H new ATOM 0 HB2 ALA A 72 84.559 -4.740 -5.131 1.00 1.00 H new ATOM 0 HB3 ALA A 72 83.915 -4.383 -3.510 1.00 1.00 H new ATOM 1068 N CYS A 73 83.025 -6.561 -1.773 1.00 1.00 N ATOM 1069 CA CYS A 73 82.977 -6.942 -0.333 1.00 1.00 C ATOM 1070 C CYS A 73 83.255 -8.439 -0.189 1.00 1.00 C ATOM 1071 O CYS A 73 82.439 -9.269 -0.536 1.00 1.00 O ATOM 1072 CB CYS A 73 81.592 -6.627 0.236 1.00 1.00 C ATOM 1073 SG CYS A 73 81.618 -6.832 2.034 1.00 1.00 S ATOM 0 H CYS A 73 82.223 -6.028 -2.108 1.00 1.00 H new ATOM 0 HA CYS A 73 83.732 -6.377 0.213 1.00 1.00 H new ATOM 0 HB2 CYS A 73 81.305 -5.607 -0.020 1.00 1.00 H new ATOM 0 HB3 CYS A 73 80.847 -7.288 -0.205 1.00 1.00 H new ATOM 0 HG CYS A 73 80.442 -6.563 2.519 1.00 1.00 H new ATOM 1078 N ASN A 74 84.401 -8.791 0.326 1.00 1.00 N ATOM 1079 CA ASN A 74 84.730 -10.234 0.498 1.00 1.00 C ATOM 1080 C ASN A 74 85.698 -10.398 1.672 1.00 1.00 C ATOM 1081 O ASN A 74 86.606 -11.204 1.635 1.00 1.00 O ATOM 1082 CB ASN A 74 85.380 -10.767 -0.779 1.00 1.00 C ATOM 1083 CG ASN A 74 85.379 -12.297 -0.753 1.00 1.00 C ATOM 1084 OD1 ASN A 74 84.918 -12.954 -1.781 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 85.801 -12.900 0.214 1.00 1.00 N flip ATOM 0 H ASN A 74 85.124 -8.141 0.635 1.00 1.00 H new ATOM 0 HA ASN A 74 83.816 -10.794 0.698 1.00 1.00 H new ATOM 0 HB2 ASN A 74 84.837 -10.407 -1.653 1.00 1.00 H new ATOM 0 HB3 ASN A 74 86.401 -10.395 -0.862 1.00 1.00 H new ATOM 0 HD21 ASN A 74 86.162 -12.386 1.018 1.00 1.00 H new ATOM 0 HD22 ASN A 74 85.795 -13.920 0.222 1.00 1.00 H new ATOM 1092 N HIS A 75 85.509 -9.638 2.716 1.00 1.00 N ATOM 1093 CA HIS A 75 86.414 -9.747 3.895 1.00 1.00 C ATOM 1094 C HIS A 75 85.872 -8.872 5.028 1.00 1.00 C ATOM 1095 O HIS A 75 84.686 -8.623 5.115 1.00 1.00 O ATOM 1096 CB HIS A 75 87.821 -9.273 3.505 1.00 1.00 C ATOM 1097 CG HIS A 75 88.842 -9.980 4.353 1.00 1.00 C ATOM 1098 ND1 HIS A 75 89.293 -9.457 5.556 1.00 1.00 N ATOM 1099 CD2 HIS A 75 89.510 -11.169 4.186 1.00 1.00 C ATOM 1100 CE1 HIS A 75 90.192 -10.320 6.063 1.00 1.00 C ATOM 1101 NE2 HIS A 75 90.360 -11.378 5.268 1.00 1.00 N ATOM 0 H HIS A 75 84.766 -8.945 2.803 1.00 1.00 H new ATOM 0 HA HIS A 75 86.463 -10.784 4.227 1.00 1.00 H new ATOM 0 HB2 HIS A 75 88.005 -9.476 2.450 1.00 1.00 H new ATOM 0 HB3 HIS A 75 87.904 -8.195 3.641 1.00 1.00 H new ATOM 0 HD2 HIS A 75 89.394 -11.837 3.346 1.00 1.00 H new ATOM 0 HE1 HIS A 75 90.713 -10.174 6.998 1.00 1.00 H new ATOM 0 HE2 HIS A 75 90.981 -12.173 5.421 1.00 1.00 H new ATOM 1110 N CYS A 76 86.730 -8.400 5.892 1.00 1.00 N ATOM 1111 CA CYS A 76 86.264 -7.537 7.015 1.00 1.00 C ATOM 1112 C CYS A 76 85.129 -8.240 7.764 1.00 1.00 C ATOM 1113 O CYS A 76 85.345 -8.904 8.758 1.00 1.00 O ATOM 1114 CB CYS A 76 85.762 -6.204 6.458 1.00 1.00 C ATOM 1115 SG CYS A 76 87.159 -5.260 5.801 1.00 1.00 S ATOM 0 H CYS A 76 87.735 -8.575 5.868 1.00 1.00 H new ATOM 0 HA CYS A 76 87.091 -7.355 7.701 1.00 1.00 H new ATOM 0 HB2 CYS A 76 85.027 -6.380 5.673 1.00 1.00 H new ATOM 0 HB3 CYS A 76 85.262 -5.635 7.242 1.00 1.00 H new ATOM 0 HG CYS A 76 86.732 -4.128 5.325 1.00 1.00 H new ATOM 1120 N GLU A 77 83.919 -8.100 7.295 1.00 1.00 N ATOM 1121 CA GLU A 77 82.773 -8.762 7.978 1.00 1.00 C ATOM 1122 C GLU A 77 82.968 -10.278 7.935 1.00 1.00 C ATOM 1123 O GLU A 77 83.752 -10.791 7.161 1.00 1.00 O ATOM 1124 CB GLU A 77 81.471 -8.395 7.262 1.00 1.00 C ATOM 1125 CG GLU A 77 81.078 -6.960 7.619 1.00 1.00 C ATOM 1126 CD GLU A 77 82.151 -5.995 7.111 1.00 1.00 C ATOM 1127 OE1 GLU A 77 82.506 -6.094 5.948 1.00 1.00 O ATOM 1128 OE2 GLU A 77 82.600 -5.174 7.894 1.00 1.00 O ATOM 0 H GLU A 77 83.675 -7.555 6.468 1.00 1.00 H new ATOM 0 HA GLU A 77 82.723 -8.428 9.014 1.00 1.00 H new ATOM 0 HB2 GLU A 77 81.597 -8.491 6.184 1.00 1.00 H new ATOM 0 HB3 GLU A 77 80.677 -9.083 7.553 1.00 1.00 H new ATOM 0 HG2 GLU A 77 80.113 -6.715 7.174 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.966 -6.860 8.699 1.00 1.00 H new ATOM 1135 N LEU A 78 82.260 -11.002 8.759 1.00 1.00 N ATOM 1136 CA LEU A 78 82.407 -12.485 8.761 1.00 1.00 C ATOM 1137 C LEU A 78 81.149 -13.120 9.354 1.00 1.00 C ATOM 1138 O LEU A 78 81.175 -13.691 10.426 1.00 1.00 O ATOM 1139 CB LEU A 78 83.624 -12.877 9.603 1.00 1.00 C ATOM 1140 CG LEU A 78 83.966 -14.348 9.360 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.730 -14.484 8.042 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.835 -14.865 10.508 1.00 1.00 C ATOM 0 H LEU A 78 81.587 -10.631 9.430 1.00 1.00 H new ATOM 0 HA LEU A 78 82.545 -12.838 7.739 1.00 1.00 H new ATOM 0 HB2 LEU A 78 84.476 -12.248 9.344 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.416 -12.712 10.660 1.00 1.00 H new ATOM 0 HG LEU A 78 83.046 -14.931 9.308 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.974 -15.532 7.869 1.00 1.00 H new ATOM 0 HD12 LEU A 78 84.112 -14.115 7.223 1.00 1.00 H new ATOM 0 HD13 LEU A 78 85.650 -13.901 8.093 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.079 -15.913 10.336 1.00 1.00 H new ATOM 0 HD22 LEU A 78 85.754 -14.282 10.559 1.00 1.00 H new ATOM 0 HD23 LEU A 78 84.291 -14.769 11.448 1.00 1.00 H new