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 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot -71:sc= 1.18 USER MOD Single : A 68 CYS SG : rot 17:sc= -3.64! USER MOD Single : A 73 CYS SG : rot 55:sc= 0.0124 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0.031) USER MOD Single : A 75 HIS : no HD1:sc= -0.243 X(o=-0.24,f=-0.66) USER MOD Single : A 76 CYS SG : rot 8:sc= 0.743 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 85.629 6.584 11.085 1.00 1.00 N ATOM 878 CA GLY A 59 84.529 5.788 11.708 1.00 1.00 C ATOM 879 C GLY A 59 83.194 6.218 11.100 1.00 1.00 C ATOM 880 O GLY A 59 83.129 6.644 9.964 1.00 1.00 O ATOM 0 HA2 GLY A 59 84.693 4.724 11.540 1.00 1.00 H new ATOM 0 HA3 GLY A 59 84.518 5.942 12.787 1.00 1.00 H new ATOM 884 N CYS A 60 82.126 6.115 11.845 1.00 1.00 N ATOM 885 CA CYS A 60 80.800 6.525 11.302 1.00 1.00 C ATOM 886 C CYS A 60 80.532 7.987 11.667 1.00 1.00 C ATOM 887 O CYS A 60 79.660 8.625 11.110 1.00 1.00 O ATOM 888 CB CYS A 60 79.704 5.637 11.898 1.00 1.00 C ATOM 889 SG CYS A 60 78.299 5.567 10.759 1.00 1.00 S ATOM 0 H CYS A 60 82.115 5.766 12.803 1.00 1.00 H new ATOM 0 HA CYS A 60 80.801 6.415 10.218 1.00 1.00 H new ATOM 0 HB2 CYS A 60 80.091 4.634 12.077 1.00 1.00 H new ATOM 0 HB3 CYS A 60 79.385 6.032 12.862 1.00 1.00 H new ATOM 0 HG CYS A 60 77.369 4.812 11.263 1.00 1.00 H new ATOM 894 N GLY A 61 81.279 8.526 12.591 1.00 1.00 N ATOM 895 CA GLY A 61 81.068 9.949 12.978 1.00 1.00 C ATOM 896 C GLY A 61 81.145 10.822 11.726 1.00 1.00 C ATOM 897 O GLY A 61 80.392 11.762 11.562 1.00 1.00 O ATOM 0 H GLY A 61 82.024 8.044 13.093 1.00 1.00 H new ATOM 0 HA2 GLY A 61 80.098 10.068 13.461 1.00 1.00 H new ATOM 0 HA3 GLY A 61 81.824 10.259 13.700 1.00 1.00 H new ATOM 901 N THR A 62 82.049 10.512 10.837 1.00 1.00 N ATOM 902 CA THR A 62 82.178 11.312 9.588 1.00 1.00 C ATOM 903 C THR A 62 80.805 11.448 8.934 1.00 1.00 C ATOM 904 O THR A 62 80.177 10.473 8.573 1.00 1.00 O ATOM 905 CB THR A 62 83.138 10.605 8.623 1.00 1.00 C ATOM 906 OG1 THR A 62 82.712 10.827 7.287 1.00 1.00 O ATOM 907 CG2 THR A 62 83.145 9.104 8.916 1.00 1.00 C ATOM 0 H THR A 62 82.706 9.736 10.923 1.00 1.00 H new ATOM 0 HA THR A 62 82.570 12.301 9.826 1.00 1.00 H new ATOM 0 HB THR A 62 84.144 11.003 8.754 1.00 1.00 H new ATOM 0 HG1 THR A 62 83.325 10.377 6.669 1.00 1.00 H new ATOM 0 HG21 THR A 62 83.827 8.603 8.230 1.00 1.00 H new ATOM 0 HG22 THR A 62 83.473 8.935 9.942 1.00 1.00 H new ATOM 0 HG23 THR A 62 82.140 8.703 8.786 1.00 1.00 H new ATOM 915 N ASP A 63 80.333 12.653 8.785 1.00 1.00 N ATOM 916 CA ASP A 63 78.999 12.860 8.156 1.00 1.00 C ATOM 917 C ASP A 63 79.078 12.526 6.665 1.00 1.00 C ATOM 918 O ASP A 63 78.671 13.306 5.829 1.00 1.00 O ATOM 919 CB ASP A 63 78.574 14.320 8.331 1.00 1.00 C ATOM 920 CG ASP A 63 79.750 15.239 7.992 1.00 1.00 C ATOM 921 OD1 ASP A 63 80.094 15.321 6.825 1.00 1.00 O ATOM 922 OD2 ASP A 63 80.285 15.844 8.906 1.00 1.00 O ATOM 0 H ASP A 63 80.814 13.505 9.072 1.00 1.00 H new ATOM 0 HA ASP A 63 78.268 12.208 8.634 1.00 1.00 H new ATOM 0 HB2 ASP A 63 77.726 14.543 7.683 1.00 1.00 H new ATOM 0 HB3 ASP A 63 78.247 14.494 9.356 1.00 1.00 H new ATOM 927 N ILE A 64 79.597 11.370 6.331 1.00 1.00 N ATOM 928 CA ILE A 64 79.711 10.959 4.895 1.00 1.00 C ATOM 929 C ILE A 64 80.162 12.139 4.034 1.00 1.00 C ATOM 930 O ILE A 64 80.110 12.076 2.824 1.00 1.00 O ATOM 931 CB ILE A 64 78.355 10.436 4.387 1.00 1.00 C ATOM 932 CG1 ILE A 64 78.472 10.077 2.904 1.00 1.00 C ATOM 933 CG2 ILE A 64 77.290 11.519 4.565 1.00 1.00 C ATOM 934 CD1 ILE A 64 77.454 8.988 2.560 1.00 1.00 C ATOM 0 H ILE A 64 79.951 10.685 6.999 1.00 1.00 H new ATOM 0 HA ILE A 64 80.454 10.165 4.821 1.00 1.00 H new ATOM 0 HB ILE A 64 78.071 9.551 4.956 1.00 1.00 H new ATOM 0 HG12 ILE A 64 78.296 10.961 2.290 1.00 1.00 H new ATOM 0 HG13 ILE A 64 79.481 9.730 2.682 1.00 1.00 H new ATOM 0 HG21 ILE A 64 76.330 11.148 4.205 1.00 1.00 H new ATOM 0 HG22 ILE A 64 77.207 11.777 5.621 1.00 1.00 H new ATOM 0 HG23 ILE A 64 77.573 12.405 3.996 1.00 1.00 H new ATOM 0 HD11 ILE A 64 77.537 8.732 1.504 1.00 1.00 H new ATOM 0 HD12 ILE A 64 77.650 8.102 3.164 1.00 1.00 H new ATOM 0 HD13 ILE A 64 76.448 9.352 2.767 1.00 1.00 H new ATOM 946 N THR A 65 80.606 13.209 4.645 1.00 1.00 N ATOM 947 CA THR A 65 81.054 14.403 3.857 1.00 1.00 C ATOM 948 C THR A 65 80.407 14.360 2.472 1.00 1.00 C ATOM 949 O THR A 65 81.063 14.520 1.462 1.00 1.00 O ATOM 950 CB THR A 65 82.578 14.385 3.714 1.00 1.00 C ATOM 951 OG1 THR A 65 82.968 15.313 2.712 1.00 1.00 O ATOM 952 CG2 THR A 65 83.039 12.981 3.321 1.00 1.00 C ATOM 0 H THR A 65 80.678 13.309 5.657 1.00 1.00 H new ATOM 0 HA THR A 65 80.756 15.315 4.373 1.00 1.00 H new ATOM 0 HB THR A 65 83.036 14.661 4.664 1.00 1.00 H new ATOM 0 HG1 THR A 65 82.704 14.974 1.831 1.00 1.00 H new ATOM 0 HG21 THR A 65 84.124 12.969 3.219 1.00 1.00 H new ATOM 0 HG22 THR A 65 82.739 12.271 4.091 1.00 1.00 H new ATOM 0 HG23 THR A 65 82.583 12.701 2.372 1.00 1.00 H new ATOM 960 N VAL A 66 79.123 14.112 2.424 1.00 1.00 N ATOM 961 CA VAL A 66 78.419 14.016 1.115 1.00 1.00 C ATOM 962 C VAL A 66 78.851 12.716 0.430 1.00 1.00 C ATOM 963 O VAL A 66 78.045 11.977 -0.098 1.00 1.00 O ATOM 964 CB VAL A 66 78.778 15.220 0.233 1.00 1.00 C ATOM 965 CG1 VAL A 66 77.670 15.448 -0.797 1.00 1.00 C ATOM 966 CG2 VAL A 66 78.922 16.467 1.109 1.00 1.00 C ATOM 0 H VAL A 66 78.530 13.971 3.242 1.00 1.00 H new ATOM 0 HA VAL A 66 77.340 14.016 1.271 1.00 1.00 H new ATOM 0 HB VAL A 66 79.718 15.025 -0.282 1.00 1.00 H new ATOM 0 HG11 VAL A 66 77.925 16.303 -1.423 1.00 1.00 H new ATOM 0 HG12 VAL A 66 77.565 14.560 -1.421 1.00 1.00 H new ATOM 0 HG13 VAL A 66 76.729 15.643 -0.282 1.00 1.00 H new ATOM 0 HG21 VAL A 66 79.177 17.323 0.484 1.00 1.00 H new ATOM 0 HG22 VAL A 66 77.981 16.661 1.624 1.00 1.00 H new ATOM 0 HG23 VAL A 66 79.711 16.306 1.844 1.00 1.00 H new ATOM 976 N ILE A 67 80.125 12.428 0.461 1.00 1.00 N ATOM 977 CA ILE A 67 80.643 11.173 -0.156 1.00 1.00 C ATOM 978 C ILE A 67 81.675 10.553 0.784 1.00 1.00 C ATOM 979 O ILE A 67 82.783 11.038 0.901 1.00 1.00 O ATOM 980 CB ILE A 67 81.307 11.481 -1.502 1.00 1.00 C ATOM 981 CG1 ILE A 67 80.227 11.718 -2.560 1.00 1.00 C ATOM 982 CG2 ILE A 67 82.181 10.298 -1.924 1.00 1.00 C ATOM 983 CD1 ILE A 67 80.852 12.376 -3.791 1.00 1.00 C ATOM 0 H ILE A 67 80.837 13.017 0.893 1.00 1.00 H new ATOM 0 HA ILE A 67 79.816 10.482 -0.320 1.00 1.00 H new ATOM 0 HB ILE A 67 81.926 12.373 -1.405 1.00 1.00 H new ATOM 0 HG12 ILE A 67 79.761 10.772 -2.837 1.00 1.00 H new ATOM 0 HG13 ILE A 67 79.440 12.354 -2.155 1.00 1.00 H new ATOM 0 HG21 ILE A 67 82.653 10.518 -2.882 1.00 1.00 H new ATOM 0 HG22 ILE A 67 82.950 10.127 -1.171 1.00 1.00 H new ATOM 0 HG23 ILE A 67 81.563 9.405 -2.020 1.00 1.00 H new ATOM 0 HD11 ILE A 67 80.082 12.544 -4.544 1.00 1.00 H new ATOM 0 HD12 ILE A 67 81.297 13.330 -3.507 1.00 1.00 H new ATOM 0 HD13 ILE A 67 81.623 11.723 -4.200 1.00 1.00 H new ATOM 995 N CYS A 68 81.342 9.484 1.444 1.00 1.00 N ATOM 996 CA CYS A 68 82.333 8.854 2.355 1.00 1.00 C ATOM 997 C CYS A 68 83.505 8.330 1.515 1.00 1.00 C ATOM 998 O CYS A 68 83.312 7.580 0.579 1.00 1.00 O ATOM 999 CB CYS A 68 81.667 7.698 3.105 1.00 1.00 C ATOM 1000 SG CYS A 68 81.329 6.346 1.951 1.00 1.00 S ATOM 0 H CYS A 68 80.434 9.021 1.394 1.00 1.00 H new ATOM 0 HA CYS A 68 82.698 9.582 3.080 1.00 1.00 H new ATOM 0 HB2 CYS A 68 82.316 7.350 3.909 1.00 1.00 H new ATOM 0 HB3 CYS A 68 80.740 8.036 3.567 1.00 1.00 H new ATOM 0 HG CYS A 68 82.027 6.515 0.868 1.00 1.00 H new ATOM 1005 N PRO A 69 84.716 8.753 1.805 1.00 1.00 N ATOM 1006 CA PRO A 69 85.915 8.344 1.011 1.00 1.00 C ATOM 1007 C PRO A 69 86.213 6.839 1.067 1.00 1.00 C ATOM 1008 O PRO A 69 86.618 6.252 0.083 1.00 1.00 O ATOM 1009 CB PRO A 69 87.073 9.154 1.612 1.00 1.00 C ATOM 1010 CG PRO A 69 86.599 9.622 2.950 1.00 1.00 C ATOM 1011 CD PRO A 69 85.068 9.660 2.908 1.00 1.00 C ATOM 0 HA PRO A 69 85.753 8.542 -0.049 1.00 1.00 H new ATOM 0 HB2 PRO A 69 87.969 8.541 1.708 1.00 1.00 H new ATOM 0 HB3 PRO A 69 87.332 9.998 0.973 1.00 1.00 H new ATOM 0 HG2 PRO A 69 86.945 8.950 3.736 1.00 1.00 H new ATOM 0 HG3 PRO A 69 87.001 10.610 3.175 1.00 1.00 H new ATOM 0 HD2 PRO A 69 84.635 9.327 3.851 1.00 1.00 H new ATOM 0 HD3 PRO A 69 84.699 10.670 2.727 1.00 1.00 H new ATOM 1019 N TRP A 70 86.032 6.204 2.191 1.00 1.00 N ATOM 1020 CA TRP A 70 86.329 4.743 2.253 1.00 1.00 C ATOM 1021 C TRP A 70 85.258 3.968 1.478 1.00 1.00 C ATOM 1022 O TRP A 70 84.774 2.946 1.922 1.00 1.00 O ATOM 1023 CB TRP A 70 86.372 4.267 3.715 1.00 1.00 C ATOM 1024 CG TRP A 70 85.435 5.090 4.540 1.00 1.00 C ATOM 1025 CD1 TRP A 70 85.630 6.385 4.877 1.00 1.00 C ATOM 1026 CD2 TRP A 70 84.164 4.698 5.136 1.00 1.00 C ATOM 1027 NE1 TRP A 70 84.561 6.815 5.641 1.00 1.00 N ATOM 1028 CE2 TRP A 70 83.631 5.813 5.829 1.00 1.00 C ATOM 1029 CE3 TRP A 70 83.429 3.500 5.143 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 82.410 5.737 6.505 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 82.204 3.421 5.821 1.00 1.00 C ATOM 1032 CH2 TRP A 70 81.694 4.535 6.500 1.00 1.00 C ATOM 0 H TRP A 70 85.697 6.624 3.058 1.00 1.00 H new ATOM 0 HA TRP A 70 87.304 4.559 1.801 1.00 1.00 H new ATOM 0 HB2 TRP A 70 86.095 3.214 3.773 1.00 1.00 H new ATOM 0 HB3 TRP A 70 87.386 4.352 4.106 1.00 1.00 H new ATOM 0 HD1 TRP A 70 86.482 6.986 4.595 1.00 1.00 H new ATOM 0 HE1 TRP A 70 84.471 7.758 6.020 1.00 1.00 H new ATOM 0 HE3 TRP A 70 83.810 2.634 4.622 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 82.022 6.599 7.027 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 81.650 2.494 5.820 1.00 1.00 H new ATOM 0 HH2 TRP A 70 80.749 4.466 7.019 1.00 1.00 H new ATOM 1043 N GLU A 71 84.882 4.445 0.319 1.00 1.00 N ATOM 1044 CA GLU A 71 83.844 3.727 -0.473 1.00 1.00 C ATOM 1045 C GLU A 71 83.834 4.273 -1.907 1.00 1.00 C ATOM 1046 O GLU A 71 83.086 3.821 -2.749 1.00 1.00 O ATOM 1047 CB GLU A 71 82.483 3.927 0.223 1.00 1.00 C ATOM 1048 CG GLU A 71 81.447 4.437 -0.780 1.00 1.00 C ATOM 1049 CD GLU A 71 80.962 3.276 -1.649 1.00 1.00 C ATOM 1050 OE1 GLU A 71 80.766 2.199 -1.109 1.00 1.00 O ATOM 1051 OE2 GLU A 71 80.794 3.482 -2.840 1.00 1.00 O ATOM 0 H GLU A 71 85.247 5.295 -0.109 1.00 1.00 H new ATOM 0 HA GLU A 71 84.057 2.659 -0.526 1.00 1.00 H new ATOM 0 HB2 GLU A 71 82.147 2.986 0.657 1.00 1.00 H new ATOM 0 HB3 GLU A 71 82.587 4.638 1.043 1.00 1.00 H new ATOM 0 HG2 GLU A 71 80.606 4.886 -0.253 1.00 1.00 H new ATOM 0 HG3 GLU A 71 81.884 5.215 -1.406 1.00 1.00 H new ATOM 1058 N ALA A 72 84.663 5.239 -2.191 1.00 1.00 N ATOM 1059 CA ALA A 72 84.696 5.808 -3.569 1.00 1.00 C ATOM 1060 C ALA A 72 85.226 4.758 -4.550 1.00 1.00 C ATOM 1061 O ALA A 72 85.922 5.076 -5.495 1.00 1.00 O ATOM 1062 CB ALA A 72 85.610 7.035 -3.592 1.00 1.00 C ATOM 0 H ALA A 72 85.318 5.659 -1.531 1.00 1.00 H new ATOM 0 HA ALA A 72 83.687 6.098 -3.863 1.00 1.00 H new ATOM 0 HB1 ALA A 72 85.635 7.451 -4.599 1.00 1.00 H new ATOM 0 HB2 ALA A 72 85.230 7.785 -2.898 1.00 1.00 H new ATOM 0 HB3 ALA A 72 86.618 6.744 -3.295 1.00 1.00 H new ATOM 1068 N CYS A 73 84.902 3.511 -4.339 1.00 1.00 N ATOM 1069 CA CYS A 73 85.387 2.448 -5.263 1.00 1.00 C ATOM 1070 C CYS A 73 84.872 2.728 -6.677 1.00 1.00 C ATOM 1071 O CYS A 73 85.557 2.500 -7.654 1.00 1.00 O ATOM 1072 CB CYS A 73 84.868 1.087 -4.795 1.00 1.00 C ATOM 1073 SG CYS A 73 85.401 0.792 -3.091 1.00 1.00 S ATOM 0 H CYS A 73 84.322 3.183 -3.566 1.00 1.00 H new ATOM 0 HA CYS A 73 86.477 2.440 -5.266 1.00 1.00 H new ATOM 0 HB2 CYS A 73 83.780 1.060 -4.857 1.00 1.00 H new ATOM 0 HB3 CYS A 73 85.244 0.299 -5.447 1.00 1.00 H new ATOM 0 HG CYS A 73 85.018 1.781 -2.339 1.00 1.00 H new ATOM 1078 N ASN A 74 83.669 3.219 -6.792 1.00 1.00 N ATOM 1079 CA ASN A 74 83.109 3.510 -8.142 1.00 1.00 C ATOM 1080 C ASN A 74 83.060 2.216 -8.960 1.00 1.00 C ATOM 1081 O ASN A 74 83.711 2.086 -9.977 1.00 1.00 O ATOM 1082 CB ASN A 74 83.999 4.537 -8.852 1.00 1.00 C ATOM 1083 CG ASN A 74 83.192 5.247 -9.940 1.00 1.00 C ATOM 1084 OD1 ASN A 74 83.165 4.812 -11.075 1.00 1.00 O ATOM 1085 ND2 ASN A 74 82.528 6.330 -9.641 1.00 1.00 N ATOM 0 H ASN A 74 83.050 3.431 -6.010 1.00 1.00 H new ATOM 0 HA ASN A 74 82.101 3.914 -8.043 1.00 1.00 H new ATOM 0 HB2 ASN A 74 84.378 5.264 -8.133 1.00 1.00 H new ATOM 0 HB3 ASN A 74 84.865 4.041 -9.292 1.00 1.00 H new ATOM 0 HD21 ASN A 74 81.987 6.811 -10.359 1.00 1.00 H new ATOM 0 HD22 ASN A 74 82.550 6.695 -8.689 1.00 1.00 H new ATOM 1092 N HIS A 75 82.293 1.256 -8.520 1.00 1.00 N ATOM 1093 CA HIS A 75 82.204 -0.029 -9.269 1.00 1.00 C ATOM 1094 C HIS A 75 80.993 -0.825 -8.763 1.00 1.00 C ATOM 1095 O HIS A 75 80.083 -0.277 -8.175 1.00 1.00 O ATOM 1096 CB HIS A 75 83.499 -0.831 -9.050 1.00 1.00 C ATOM 1097 CG HIS A 75 84.329 -0.794 -10.304 1.00 1.00 C ATOM 1098 ND1 HIS A 75 85.539 -0.119 -10.369 1.00 1.00 N ATOM 1099 CD2 HIS A 75 84.137 -1.343 -11.549 1.00 1.00 C ATOM 1100 CE1 HIS A 75 86.026 -0.276 -11.613 1.00 1.00 C ATOM 1101 NE2 HIS A 75 85.211 -1.013 -12.370 1.00 1.00 N ATOM 0 H HIS A 75 81.725 1.306 -7.675 1.00 1.00 H new ATOM 0 HA HIS A 75 82.081 0.165 -10.335 1.00 1.00 H new ATOM 0 HB2 HIS A 75 84.062 -0.412 -8.216 1.00 1.00 H new ATOM 0 HB3 HIS A 75 83.261 -1.862 -8.789 1.00 1.00 H new ATOM 0 HD2 HIS A 75 83.285 -1.938 -11.844 1.00 1.00 H new ATOM 0 HE1 HIS A 75 86.961 0.142 -11.956 1.00 1.00 H new ATOM 0 HE2 HIS A 75 85.347 -1.279 -13.345 1.00 1.00 H new ATOM 1110 N CYS A 76 80.975 -2.112 -8.995 1.00 1.00 N ATOM 1111 CA CYS A 76 79.827 -2.947 -8.536 1.00 1.00 C ATOM 1112 C CYS A 76 78.527 -2.416 -9.149 1.00 1.00 C ATOM 1113 O CYS A 76 77.484 -3.030 -9.040 1.00 1.00 O ATOM 1114 CB CYS A 76 79.741 -2.902 -7.003 1.00 1.00 C ATOM 1115 SG CYS A 76 78.022 -3.134 -6.485 1.00 1.00 S ATOM 0 H CYS A 76 81.710 -2.622 -9.485 1.00 1.00 H new ATOM 0 HA CYS A 76 79.976 -3.978 -8.856 1.00 1.00 H new ATOM 0 HB2 CYS A 76 80.370 -3.680 -6.570 1.00 1.00 H new ATOM 0 HB3 CYS A 76 80.117 -1.947 -6.635 1.00 1.00 H new ATOM 0 HG CYS A 76 77.296 -3.448 -7.517 1.00 1.00 H new ATOM 1120 N GLU A 77 78.576 -1.289 -9.805 1.00 1.00 N ATOM 1121 CA GLU A 77 77.338 -0.741 -10.426 1.00 1.00 C ATOM 1122 C GLU A 77 76.809 -1.734 -11.463 1.00 1.00 C ATOM 1123 O GLU A 77 77.380 -1.901 -12.522 1.00 1.00 O ATOM 1124 CB GLU A 77 77.654 0.594 -11.110 1.00 1.00 C ATOM 1125 CG GLU A 77 78.989 0.490 -11.849 1.00 1.00 C ATOM 1126 CD GLU A 77 78.895 1.236 -13.182 1.00 1.00 C ATOM 1127 OE1 GLU A 77 77.954 0.981 -13.916 1.00 1.00 O ATOM 1128 OE2 GLU A 77 79.765 2.049 -13.446 1.00 1.00 O ATOM 0 H GLU A 77 79.416 -0.726 -9.937 1.00 1.00 H new ATOM 0 HA GLU A 77 76.584 -0.582 -9.655 1.00 1.00 H new ATOM 0 HB2 GLU A 77 76.859 0.853 -11.810 1.00 1.00 H new ATOM 0 HB3 GLU A 77 77.699 1.392 -10.369 1.00 1.00 H new ATOM 0 HG2 GLU A 77 79.788 0.912 -11.239 1.00 1.00 H new ATOM 0 HG3 GLU A 77 79.240 -0.556 -12.023 1.00 1.00 H new ATOM 1135 N LEU A 78 75.723 -2.396 -11.170 1.00 1.00 N ATOM 1136 CA LEU A 78 75.164 -3.376 -12.143 1.00 1.00 C ATOM 1137 C LEU A 78 74.393 -2.625 -13.232 1.00 1.00 C ATOM 1138 O LEU A 78 74.972 -2.093 -14.158 1.00 1.00 O ATOM 1139 CB LEU A 78 74.227 -4.344 -11.412 1.00 1.00 C ATOM 1140 CG LEU A 78 73.733 -5.415 -12.387 1.00 1.00 C ATOM 1141 CD1 LEU A 78 74.913 -6.278 -12.838 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.695 -6.296 -11.690 1.00 1.00 C ATOM 0 H LEU A 78 75.199 -2.301 -10.300 1.00 1.00 H new ATOM 0 HA LEU A 78 75.975 -3.942 -12.602 1.00 1.00 H new ATOM 0 HB2 LEU A 78 74.750 -4.811 -10.577 1.00 1.00 H new ATOM 0 HB3 LEU A 78 73.380 -3.800 -10.994 1.00 1.00 H new ATOM 0 HG LEU A 78 73.281 -4.936 -13.255 1.00 1.00 H new ATOM 0 HD11 LEU A 78 74.561 -7.041 -13.532 1.00 1.00 H new ATOM 0 HD12 LEU A 78 75.654 -5.651 -13.333 1.00 1.00 H new ATOM 0 HD13 LEU A 78 75.365 -6.758 -11.970 1.00 1.00 H new ATOM 0 HD21 LEU A 78 72.342 -7.060 -12.383 1.00 1.00 H new ATOM 0 HD22 LEU A 78 73.148 -6.775 -10.822 1.00 1.00 H new ATOM 0 HD23 LEU A 78 71.854 -5.682 -11.367 1.00 1.00 H new