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= 0.00808 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 70:sc= -1.79! USER MOD Single : A 73 CYS SG : rot 180:sc= -0.784 USER MOD Single : A 74 ASN :FLIP amide:sc= -3.2 F(o=-3.9!,f=-3.2) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 76 CYS SG : rot 28:sc= 0.726 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 83.181 -2.067 -12.908 1.00 1.00 N ATOM 878 CA GLY A 59 83.154 -1.070 -11.801 1.00 1.00 C ATOM 879 C GLY A 59 82.210 0.076 -12.167 1.00 1.00 C ATOM 880 O GLY A 59 82.360 0.714 -13.191 1.00 1.00 O ATOM 0 HA2 GLY A 59 82.824 -1.546 -10.877 1.00 1.00 H new ATOM 0 HA3 GLY A 59 84.157 -0.685 -11.620 1.00 1.00 H new ATOM 884 N CYS A 60 81.236 0.345 -11.340 1.00 1.00 N ATOM 885 CA CYS A 60 80.285 1.451 -11.643 1.00 1.00 C ATOM 886 C CYS A 60 80.987 2.796 -11.443 1.00 1.00 C ATOM 887 O CYS A 60 82.193 2.899 -11.555 1.00 1.00 O ATOM 888 CB CYS A 60 79.080 1.361 -10.704 1.00 1.00 C ATOM 889 SG CYS A 60 79.640 1.496 -8.988 1.00 1.00 S ATOM 0 H CYS A 60 81.058 -0.154 -10.468 1.00 1.00 H new ATOM 0 HA CYS A 60 79.947 1.366 -12.676 1.00 1.00 H new ATOM 0 HB2 CYS A 60 78.370 2.156 -10.929 1.00 1.00 H new ATOM 0 HB3 CYS A 60 78.558 0.416 -10.854 1.00 1.00 H new ATOM 0 HG CYS A 60 78.616 1.422 -8.190 1.00 1.00 H new ATOM 894 N GLY A 61 80.244 3.828 -11.149 1.00 1.00 N ATOM 895 CA GLY A 61 80.870 5.165 -10.943 1.00 1.00 C ATOM 896 C GLY A 61 80.086 5.942 -9.884 1.00 1.00 C ATOM 897 O GLY A 61 78.873 6.002 -9.913 1.00 1.00 O ATOM 0 H GLY A 61 79.230 3.803 -11.042 1.00 1.00 H new ATOM 0 HA2 GLY A 61 81.907 5.047 -10.629 1.00 1.00 H new ATOM 0 HA3 GLY A 61 80.882 5.720 -11.881 1.00 1.00 H new ATOM 901 N THR A 62 80.775 6.537 -8.949 1.00 1.00 N ATOM 902 CA THR A 62 80.084 7.316 -7.881 1.00 1.00 C ATOM 903 C THR A 62 80.892 8.575 -7.576 1.00 1.00 C ATOM 904 O THR A 62 81.356 8.770 -6.471 1.00 1.00 O ATOM 905 CB THR A 62 79.976 6.464 -6.613 1.00 1.00 C ATOM 906 OG1 THR A 62 81.201 5.777 -6.401 1.00 1.00 O ATOM 907 CG2 THR A 62 78.841 5.451 -6.771 1.00 1.00 C ATOM 0 H THR A 62 81.792 6.517 -8.878 1.00 1.00 H new ATOM 0 HA THR A 62 79.085 7.591 -8.219 1.00 1.00 H new ATOM 0 HB THR A 62 79.767 7.108 -5.759 1.00 1.00 H new ATOM 0 HG1 THR A 62 81.134 5.232 -5.589 1.00 1.00 H new ATOM 0 HG21 THR A 62 78.765 4.845 -5.868 1.00 1.00 H new ATOM 0 HG22 THR A 62 77.902 5.979 -6.933 1.00 1.00 H new ATOM 0 HG23 THR A 62 79.046 4.805 -7.625 1.00 1.00 H new ATOM 915 N ASP A 63 81.061 9.432 -8.545 1.00 1.00 N ATOM 916 CA ASP A 63 81.834 10.680 -8.301 1.00 1.00 C ATOM 917 C ASP A 63 81.078 11.534 -7.284 1.00 1.00 C ATOM 918 O ASP A 63 80.566 12.587 -7.605 1.00 1.00 O ATOM 919 CB ASP A 63 81.984 11.456 -9.612 1.00 1.00 C ATOM 920 CG ASP A 63 82.984 12.597 -9.418 1.00 1.00 C ATOM 921 OD1 ASP A 63 84.157 12.308 -9.245 1.00 1.00 O ATOM 922 OD2 ASP A 63 82.561 13.741 -9.448 1.00 1.00 O ATOM 0 H ASP A 63 80.698 9.322 -9.492 1.00 1.00 H new ATOM 0 HA ASP A 63 82.824 10.434 -7.917 1.00 1.00 H new ATOM 0 HB2 ASP A 63 82.325 10.790 -10.404 1.00 1.00 H new ATOM 0 HB3 ASP A 63 81.018 11.854 -9.924 1.00 1.00 H new ATOM 927 N ILE A 64 80.998 11.072 -6.061 1.00 1.00 N ATOM 928 CA ILE A 64 80.270 11.826 -5.001 1.00 1.00 C ATOM 929 C ILE A 64 79.069 12.557 -5.594 1.00 1.00 C ATOM 930 O ILE A 64 79.169 13.676 -6.055 1.00 1.00 O ATOM 931 CB ILE A 64 81.205 12.832 -4.321 1.00 1.00 C ATOM 932 CG1 ILE A 64 80.379 13.803 -3.474 1.00 1.00 C ATOM 933 CG2 ILE A 64 81.975 13.615 -5.386 1.00 1.00 C ATOM 934 CD1 ILE A 64 81.286 14.487 -2.450 1.00 1.00 C ATOM 0 H ILE A 64 81.412 10.193 -5.751 1.00 1.00 H new ATOM 0 HA ILE A 64 79.917 11.112 -4.257 1.00 1.00 H new ATOM 0 HB ILE A 64 81.909 12.299 -3.682 1.00 1.00 H new ATOM 0 HG12 ILE A 64 79.907 14.549 -4.113 1.00 1.00 H new ATOM 0 HG13 ILE A 64 79.578 13.267 -2.965 1.00 1.00 H new ATOM 0 HG21 ILE A 64 82.640 14.330 -4.902 1.00 1.00 H new ATOM 0 HG22 ILE A 64 82.563 12.925 -5.991 1.00 1.00 H new ATOM 0 HG23 ILE A 64 81.271 14.149 -6.025 1.00 1.00 H new ATOM 0 HD11 ILE A 64 80.697 15.178 -1.847 1.00 1.00 H new ATOM 0 HD12 ILE A 64 81.737 13.734 -1.803 1.00 1.00 H new ATOM 0 HD13 ILE A 64 82.071 15.036 -2.969 1.00 1.00 H new ATOM 946 N THR A 65 77.926 11.942 -5.573 1.00 1.00 N ATOM 947 CA THR A 65 76.727 12.622 -6.116 1.00 1.00 C ATOM 948 C THR A 65 76.380 13.790 -5.191 1.00 1.00 C ATOM 949 O THR A 65 75.233 14.136 -5.005 1.00 1.00 O ATOM 950 CB THR A 65 75.555 11.638 -6.174 1.00 1.00 C ATOM 951 OG1 THR A 65 75.849 10.609 -7.107 1.00 1.00 O ATOM 952 CG2 THR A 65 74.287 12.376 -6.608 1.00 1.00 C ATOM 0 H THR A 65 77.771 11.003 -5.206 1.00 1.00 H new ATOM 0 HA THR A 65 76.924 12.987 -7.124 1.00 1.00 H new ATOM 0 HB THR A 65 75.398 11.201 -5.188 1.00 1.00 H new ATOM 0 HG1 THR A 65 75.101 9.977 -7.144 1.00 1.00 H new ATOM 0 HG21 THR A 65 73.454 11.675 -6.649 1.00 1.00 H new ATOM 0 HG22 THR A 65 74.062 13.165 -5.891 1.00 1.00 H new ATOM 0 HG23 THR A 65 74.441 12.815 -7.594 1.00 1.00 H new ATOM 960 N VAL A 66 77.382 14.392 -4.610 1.00 1.00 N ATOM 961 CA VAL A 66 77.161 15.540 -3.687 1.00 1.00 C ATOM 962 C VAL A 66 76.628 15.032 -2.344 1.00 1.00 C ATOM 963 O VAL A 66 76.684 15.726 -1.348 1.00 1.00 O ATOM 964 CB VAL A 66 76.164 16.527 -4.311 1.00 1.00 C ATOM 965 CG1 VAL A 66 76.356 17.911 -3.687 1.00 1.00 C ATOM 966 CG2 VAL A 66 76.408 16.611 -5.819 1.00 1.00 C ATOM 0 H VAL A 66 78.360 14.132 -4.739 1.00 1.00 H new ATOM 0 HA VAL A 66 78.108 16.053 -3.521 1.00 1.00 H new ATOM 0 HB VAL A 66 75.147 16.182 -4.124 1.00 1.00 H new ATOM 0 HG11 VAL A 66 75.648 18.611 -4.130 1.00 1.00 H new ATOM 0 HG12 VAL A 66 76.184 17.853 -2.612 1.00 1.00 H new ATOM 0 HG13 VAL A 66 77.373 18.256 -3.873 1.00 1.00 H new ATOM 0 HG21 VAL A 66 75.701 17.311 -6.264 1.00 1.00 H new ATOM 0 HG22 VAL A 66 77.425 16.956 -6.004 1.00 1.00 H new ATOM 0 HG23 VAL A 66 76.272 15.626 -6.265 1.00 1.00 H new ATOM 976 N ILE A 67 76.120 13.826 -2.300 1.00 1.00 N ATOM 977 CA ILE A 67 75.598 13.285 -1.005 1.00 1.00 C ATOM 978 C ILE A 67 76.039 11.833 -0.815 1.00 1.00 C ATOM 979 O ILE A 67 75.376 10.913 -1.253 1.00 1.00 O ATOM 980 CB ILE A 67 74.069 13.346 -0.978 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.615 14.801 -1.116 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.558 12.778 0.347 1.00 1.00 C ATOM 983 CD1 ILE A 67 73.185 15.067 -2.560 1.00 1.00 C ATOM 0 H ILE A 67 76.044 13.195 -3.098 1.00 1.00 H new ATOM 0 HA ILE A 67 76.002 13.897 -0.198 1.00 1.00 H new ATOM 0 HB ILE A 67 73.668 12.759 -1.804 1.00 1.00 H new ATOM 0 HG12 ILE A 67 72.787 15.001 -0.436 1.00 1.00 H new ATOM 0 HG13 ILE A 67 74.426 15.474 -0.837 1.00 1.00 H new ATOM 0 HG21 ILE A 67 72.469 12.822 0.366 1.00 1.00 H new ATOM 0 HG22 ILE A 67 73.881 11.742 0.448 1.00 1.00 H new ATOM 0 HG23 ILE A 67 73.959 13.365 1.173 1.00 1.00 H new ATOM 0 HD11 ILE A 67 72.862 16.103 -2.658 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.025 14.884 -3.229 1.00 1.00 H new ATOM 0 HD13 ILE A 67 72.361 14.403 -2.822 1.00 1.00 H new ATOM 995 N CYS A 68 77.138 11.618 -0.145 1.00 1.00 N ATOM 996 CA CYS A 68 77.612 10.226 0.103 1.00 1.00 C ATOM 997 C CYS A 68 77.766 10.018 1.613 1.00 1.00 C ATOM 998 O CYS A 68 77.955 10.963 2.352 1.00 1.00 O ATOM 999 CB CYS A 68 78.959 10.015 -0.593 1.00 1.00 C ATOM 1000 SG CYS A 68 78.704 9.921 -2.383 1.00 1.00 S ATOM 0 H CYS A 68 77.732 12.351 0.244 1.00 1.00 H new ATOM 0 HA CYS A 68 76.892 9.509 -0.293 1.00 1.00 H new ATOM 0 HB2 CYS A 68 79.637 10.835 -0.354 1.00 1.00 H new ATOM 0 HB3 CYS A 68 79.427 9.099 -0.233 1.00 1.00 H new ATOM 0 HG CYS A 68 78.366 11.092 -2.835 1.00 1.00 H new ATOM 1005 N PRO A 69 77.675 8.797 2.081 1.00 1.00 N ATOM 1006 CA PRO A 69 77.799 8.488 3.532 1.00 1.00 C ATOM 1007 C PRO A 69 78.882 9.327 4.218 1.00 1.00 C ATOM 1008 O PRO A 69 78.943 9.409 5.428 1.00 1.00 O ATOM 1009 CB PRO A 69 78.169 7.007 3.541 1.00 1.00 C ATOM 1010 CG PRO A 69 77.510 6.445 2.323 1.00 1.00 C ATOM 1011 CD PRO A 69 77.447 7.577 1.289 1.00 1.00 C ATOM 0 HA PRO A 69 76.885 8.715 4.082 1.00 1.00 H new ATOM 0 HB2 PRO A 69 79.250 6.868 3.506 1.00 1.00 H new ATOM 0 HB3 PRO A 69 77.813 6.515 4.446 1.00 1.00 H new ATOM 0 HG2 PRO A 69 78.075 5.598 1.934 1.00 1.00 H new ATOM 0 HG3 PRO A 69 76.510 6.080 2.558 1.00 1.00 H new ATOM 0 HD2 PRO A 69 78.207 7.455 0.517 1.00 1.00 H new ATOM 0 HD3 PRO A 69 76.481 7.603 0.785 1.00 1.00 H new ATOM 1019 N TRP A 70 79.733 9.955 3.454 1.00 1.00 N ATOM 1020 CA TRP A 70 80.803 10.790 4.064 1.00 1.00 C ATOM 1021 C TRP A 70 80.200 12.110 4.557 1.00 1.00 C ATOM 1022 O TRP A 70 80.821 12.844 5.299 1.00 1.00 O ATOM 1023 CB TRP A 70 81.884 11.078 3.019 1.00 1.00 C ATOM 1024 CG TRP A 70 82.122 9.852 2.198 1.00 1.00 C ATOM 1025 CD1 TRP A 70 81.957 8.582 2.632 1.00 1.00 C ATOM 1026 CD2 TRP A 70 82.565 9.756 0.812 1.00 1.00 C ATOM 1027 NE1 TRP A 70 82.268 7.712 1.604 1.00 1.00 N ATOM 1028 CE2 TRP A 70 82.649 8.386 0.461 1.00 1.00 C ATOM 1029 CE3 TRP A 70 82.897 10.712 -0.163 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 83.050 7.982 -0.815 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 83.300 10.310 -1.445 1.00 1.00 C ATOM 1032 CH2 TRP A 70 83.376 8.949 -1.772 1.00 1.00 C ATOM 0 H TRP A 70 79.733 9.925 2.434 1.00 1.00 H new ATOM 0 HA TRP A 70 81.246 10.257 4.905 1.00 1.00 H new ATOM 0 HB2 TRP A 70 81.575 11.904 2.378 1.00 1.00 H new ATOM 0 HB3 TRP A 70 82.807 11.385 3.510 1.00 1.00 H new ATOM 0 HD1 TRP A 70 81.634 8.294 3.622 1.00 1.00 H new ATOM 0 HE1 TRP A 70 82.222 6.696 1.681 1.00 1.00 H new ATOM 0 HE3 TRP A 70 82.841 11.764 0.076 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 83.108 6.932 -1.061 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 83.554 11.054 -2.185 1.00 1.00 H new ATOM 0 HH2 TRP A 70 83.686 8.647 -2.762 1.00 1.00 H new ATOM 1043 N GLU A 71 78.992 12.415 4.151 1.00 1.00 N ATOM 1044 CA GLU A 71 78.345 13.686 4.596 1.00 1.00 C ATOM 1045 C GLU A 71 76.999 13.369 5.249 1.00 1.00 C ATOM 1046 O GLU A 71 76.731 13.766 6.366 1.00 1.00 O ATOM 1047 CB GLU A 71 78.118 14.592 3.383 1.00 1.00 C ATOM 1048 CG GLU A 71 79.467 15.076 2.847 1.00 1.00 C ATOM 1049 CD GLU A 71 79.247 15.894 1.573 1.00 1.00 C ATOM 1050 OE1 GLU A 71 78.637 16.946 1.666 1.00 1.00 O ATOM 1051 OE2 GLU A 71 79.692 15.453 0.526 1.00 1.00 O ATOM 0 H GLU A 71 78.426 11.837 3.530 1.00 1.00 H new ATOM 0 HA GLU A 71 78.990 14.191 5.315 1.00 1.00 H new ATOM 0 HB2 GLU A 71 77.580 14.049 2.606 1.00 1.00 H new ATOM 0 HB3 GLU A 71 77.499 15.444 3.663 1.00 1.00 H new ATOM 0 HG2 GLU A 71 79.972 15.683 3.599 1.00 1.00 H new ATOM 0 HG3 GLU A 71 80.114 14.224 2.638 1.00 1.00 H new ATOM 1058 N ALA A 72 76.150 12.656 4.562 1.00 1.00 N ATOM 1059 CA ALA A 72 74.822 12.313 5.144 1.00 1.00 C ATOM 1060 C ALA A 72 74.988 11.182 6.162 1.00 1.00 C ATOM 1061 O ALA A 72 75.669 11.323 7.158 1.00 1.00 O ATOM 1062 CB ALA A 72 73.881 11.857 4.026 1.00 1.00 C ATOM 0 H ALA A 72 76.318 12.296 3.623 1.00 1.00 H new ATOM 0 HA ALA A 72 74.404 13.189 5.639 1.00 1.00 H new ATOM 0 HB1 ALA A 72 72.908 11.605 4.449 1.00 1.00 H new ATOM 0 HB2 ALA A 72 73.764 12.661 3.299 1.00 1.00 H new ATOM 0 HB3 ALA A 72 74.300 10.980 3.533 1.00 1.00 H new ATOM 1068 N CYS A 73 74.370 10.059 5.917 1.00 1.00 N ATOM 1069 CA CYS A 73 74.489 8.914 6.863 1.00 1.00 C ATOM 1070 C CYS A 73 75.966 8.642 7.155 1.00 1.00 C ATOM 1071 O CYS A 73 76.621 7.901 6.448 1.00 1.00 O ATOM 1072 CB CYS A 73 73.858 7.673 6.230 1.00 1.00 C ATOM 1073 SG CYS A 73 74.421 7.519 4.517 1.00 1.00 S ATOM 0 H CYS A 73 73.786 9.885 5.099 1.00 1.00 H new ATOM 0 HA CYS A 73 73.976 9.154 7.794 1.00 1.00 H new ATOM 0 HB2 CYS A 73 74.133 6.783 6.796 1.00 1.00 H new ATOM 0 HB3 CYS A 73 72.771 7.748 6.262 1.00 1.00 H new ATOM 0 HG CYS A 73 73.887 6.463 3.978 1.00 1.00 H new ATOM 1078 N ASN A 74 76.498 9.233 8.190 1.00 1.00 N ATOM 1079 CA ASN A 74 77.935 9.005 8.525 1.00 1.00 C ATOM 1080 C ASN A 74 78.057 7.817 9.482 1.00 1.00 C ATOM 1081 O ASN A 74 79.120 7.532 9.997 1.00 1.00 O ATOM 1082 CB ASN A 74 78.510 10.259 9.190 1.00 1.00 C ATOM 1083 CG ASN A 74 78.795 11.318 8.123 1.00 1.00 C ATOM 1084 OD1 ASN A 74 77.848 12.144 7.772 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 79.891 11.395 7.605 1.00 1.00 N flip ATOM 0 H ASN A 74 76.001 9.864 8.819 1.00 1.00 H new ATOM 0 HA ASN A 74 78.490 8.791 7.611 1.00 1.00 H new ATOM 0 HB2 ASN A 74 77.806 10.649 9.925 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.426 10.012 9.726 1.00 1.00 H new ATOM 0 HD21 ASN A 74 80.631 10.749 7.879 1.00 1.00 H new ATOM 0 HD22 ASN A 74 80.071 12.105 6.896 1.00 1.00 H new ATOM 1092 N HIS A 75 76.981 7.120 9.723 1.00 1.00 N ATOM 1093 CA HIS A 75 77.044 5.951 10.646 1.00 1.00 C ATOM 1094 C HIS A 75 77.784 4.801 9.959 1.00 1.00 C ATOM 1095 O HIS A 75 77.325 4.253 8.977 1.00 1.00 O ATOM 1096 CB HIS A 75 75.626 5.503 11.004 1.00 1.00 C ATOM 1097 CG HIS A 75 74.903 6.628 11.691 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.044 6.878 13.048 1.00 1.00 N ATOM 1099 CD2 HIS A 75 74.029 7.580 11.223 1.00 1.00 C ATOM 1100 CE1 HIS A 75 74.275 7.940 13.349 1.00 1.00 C ATOM 1101 NE2 HIS A 75 73.636 8.404 12.273 1.00 1.00 N ATOM 0 H HIS A 75 76.062 7.309 9.322 1.00 1.00 H new ATOM 0 HA HIS A 75 77.574 6.235 11.555 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.088 5.207 10.103 1.00 1.00 H new ATOM 0 HB3 HIS A 75 75.663 4.629 11.655 1.00 1.00 H new ATOM 0 HD2 HIS A 75 73.699 7.674 10.199 1.00 1.00 H new ATOM 0 HE1 HIS A 75 74.186 8.364 14.338 1.00 1.00 H new ATOM 0 HE2 HIS A 75 72.995 9.196 12.230 1.00 1.00 H new ATOM 1110 N CYS A 76 78.929 4.433 10.466 1.00 1.00 N ATOM 1111 CA CYS A 76 79.699 3.321 9.840 1.00 1.00 C ATOM 1112 C CYS A 76 80.594 2.664 10.893 1.00 1.00 C ATOM 1113 O CYS A 76 80.167 1.798 11.631 1.00 1.00 O ATOM 1114 CB CYS A 76 80.566 3.877 8.707 1.00 1.00 C ATOM 1115 SG CYS A 76 79.563 4.052 7.210 1.00 1.00 S ATOM 0 H CYS A 76 79.364 4.854 11.287 1.00 1.00 H new ATOM 0 HA CYS A 76 79.008 2.580 9.439 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.982 4.843 8.994 1.00 1.00 H new ATOM 0 HB3 CYS A 76 81.408 3.211 8.518 1.00 1.00 H new ATOM 0 HG CYS A 76 78.321 4.250 7.540 1.00 1.00 H new ATOM 1120 N GLU A 77 81.833 3.068 10.965 1.00 1.00 N ATOM 1121 CA GLU A 77 82.757 2.467 11.967 1.00 1.00 C ATOM 1122 C GLU A 77 82.323 2.883 13.374 1.00 1.00 C ATOM 1123 O GLU A 77 83.039 3.567 14.079 1.00 1.00 O ATOM 1124 CB GLU A 77 84.182 2.959 11.707 1.00 1.00 C ATOM 1125 CG GLU A 77 84.546 2.719 10.240 1.00 1.00 C ATOM 1126 CD GLU A 77 85.957 3.244 9.972 1.00 1.00 C ATOM 1127 OE1 GLU A 77 86.524 3.849 10.867 1.00 1.00 O ATOM 1128 OE2 GLU A 77 86.448 3.032 8.875 1.00 1.00 O ATOM 0 H GLU A 77 82.245 3.789 10.373 1.00 1.00 H new ATOM 0 HA GLU A 77 82.727 1.381 11.883 1.00 1.00 H new ATOM 0 HB2 GLU A 77 84.260 4.020 11.943 1.00 1.00 H new ATOM 0 HB3 GLU A 77 84.883 2.435 12.357 1.00 1.00 H new ATOM 0 HG2 GLU A 77 84.493 1.655 10.011 1.00 1.00 H new ATOM 0 HG3 GLU A 77 83.830 3.221 9.590 1.00 1.00 H new ATOM 1135 N LEU A 78 81.155 2.475 13.786 1.00 1.00 N ATOM 1136 CA LEU A 78 80.671 2.845 15.145 1.00 1.00 C ATOM 1137 C LEU A 78 79.541 1.896 15.550 1.00 1.00 C ATOM 1138 O LEU A 78 79.346 1.605 16.713 1.00 1.00 O ATOM 1139 CB LEU A 78 80.155 4.288 15.124 1.00 1.00 C ATOM 1140 CG LEU A 78 79.863 4.752 16.552 1.00 1.00 C ATOM 1141 CD1 LEU A 78 81.153 5.264 17.197 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.829 5.879 16.520 1.00 1.00 C ATOM 0 H LEU A 78 80.514 1.900 13.239 1.00 1.00 H new ATOM 0 HA LEU A 78 81.486 2.766 15.864 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.895 4.942 14.663 1.00 1.00 H new ATOM 0 HB3 LEU A 78 79.251 4.352 14.518 1.00 1.00 H new ATOM 0 HG LEU A 78 79.473 3.916 17.132 1.00 1.00 H new ATOM 0 HD11 LEU A 78 80.945 5.595 18.215 1.00 1.00 H new ATOM 0 HD12 LEU A 78 81.891 4.462 17.220 1.00 1.00 H new ATOM 0 HD13 LEU A 78 81.543 6.100 16.617 1.00 1.00 H new ATOM 0 HD21 LEU A 78 78.620 6.210 17.537 1.00 1.00 H new ATOM 0 HD22 LEU A 78 79.219 6.715 15.939 1.00 1.00 H new ATOM 0 HD23 LEU A 78 77.909 5.516 16.061 1.00 1.00 H new