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= 0.089 USER MOD Single : A 65 THR OG1 : rot 170:sc= -4.02! USER MOD Single : A 68 CYS SG : rot 38:sc= -1.68 USER MOD Single : A 73 CYS SG : rot 60:sc= 0.2 USER MOD Single : A 74 ASN : amide:sc= -6.13! C(o=-6.1!,f=-16!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 71.375 5.130 10.086 1.00 1.00 N ATOM 878 CA GLY A 59 70.213 5.992 9.730 1.00 1.00 C ATOM 879 C GLY A 59 70.044 6.010 8.211 1.00 1.00 C ATOM 880 O GLY A 59 69.722 5.010 7.600 1.00 1.00 O ATOM 0 HA2 GLY A 59 69.307 5.614 10.204 1.00 1.00 H new ATOM 0 HA3 GLY A 59 70.369 7.005 10.102 1.00 1.00 H new ATOM 884 N CYS A 60 70.262 7.138 7.595 1.00 1.00 N ATOM 885 CA CYS A 60 70.119 7.219 6.114 1.00 1.00 C ATOM 886 C CYS A 60 68.764 6.646 5.697 1.00 1.00 C ATOM 887 O CYS A 60 67.941 6.303 6.523 1.00 1.00 O ATOM 888 CB CYS A 60 71.238 6.415 5.450 1.00 1.00 C ATOM 889 SG CYS A 60 72.820 7.258 5.704 1.00 1.00 S ATOM 0 H CYS A 60 70.533 8.008 8.053 1.00 1.00 H new ATOM 0 HA CYS A 60 70.183 8.261 5.801 1.00 1.00 H new ATOM 0 HB2 CYS A 60 71.277 5.410 5.871 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.039 6.306 4.384 1.00 1.00 H new ATOM 0 HG CYS A 60 73.772 6.574 5.142 1.00 1.00 H new ATOM 894 N GLY A 61 68.530 6.540 4.419 1.00 1.00 N ATOM 895 CA GLY A 61 67.233 5.991 3.934 1.00 1.00 C ATOM 896 C GLY A 61 67.201 6.069 2.409 1.00 1.00 C ATOM 897 O GLY A 61 66.256 5.649 1.772 1.00 1.00 O ATOM 0 H GLY A 61 69.185 6.811 3.686 1.00 1.00 H new ATOM 0 HA2 GLY A 61 67.115 4.958 4.261 1.00 1.00 H new ATOM 0 HA3 GLY A 61 66.403 6.556 4.358 1.00 1.00 H new ATOM 901 N THR A 62 68.234 6.606 1.819 1.00 1.00 N ATOM 902 CA THR A 62 68.276 6.718 0.336 1.00 1.00 C ATOM 903 C THR A 62 68.734 5.382 -0.258 1.00 1.00 C ATOM 904 O THR A 62 69.462 5.336 -1.230 1.00 1.00 O ATOM 905 CB THR A 62 69.257 7.836 -0.057 1.00 1.00 C ATOM 906 OG1 THR A 62 70.141 8.090 1.026 1.00 1.00 O ATOM 907 CG2 THR A 62 68.476 9.109 -0.391 1.00 1.00 C ATOM 0 H THR A 62 69.053 6.973 2.304 1.00 1.00 H new ATOM 0 HA THR A 62 67.285 6.959 -0.050 1.00 1.00 H new ATOM 0 HB THR A 62 69.831 7.526 -0.930 1.00 1.00 H new ATOM 0 HG1 THR A 62 70.768 8.801 0.777 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.172 9.900 -0.669 1.00 1.00 H new ATOM 0 HG22 THR A 62 67.799 8.913 -1.222 1.00 1.00 H new ATOM 0 HG23 THR A 62 67.900 9.422 0.480 1.00 1.00 H new ATOM 915 N ASP A 63 68.306 4.293 0.317 1.00 1.00 N ATOM 916 CA ASP A 63 68.710 2.964 -0.216 1.00 1.00 C ATOM 917 C ASP A 63 68.448 2.923 -1.722 1.00 1.00 C ATOM 918 O ASP A 63 69.237 2.402 -2.484 1.00 1.00 O ATOM 919 CB ASP A 63 67.896 1.869 0.477 1.00 1.00 C ATOM 920 CG ASP A 63 67.926 2.090 1.990 1.00 1.00 C ATOM 921 OD1 ASP A 63 68.637 2.981 2.425 1.00 1.00 O ATOM 922 OD2 ASP A 63 67.237 1.365 2.689 1.00 1.00 O ATOM 0 H ASP A 63 67.694 4.267 1.133 1.00 1.00 H new ATOM 0 HA ASP A 63 69.771 2.800 -0.027 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.867 1.883 0.117 1.00 1.00 H new ATOM 0 HB3 ASP A 63 68.305 0.888 0.234 1.00 1.00 H new ATOM 927 N ILE A 64 67.344 3.475 -2.158 1.00 1.00 N ATOM 928 CA ILE A 64 67.026 3.476 -3.619 1.00 1.00 C ATOM 929 C ILE A 64 66.536 4.857 -4.033 1.00 1.00 C ATOM 930 O ILE A 64 65.514 4.985 -4.677 1.00 1.00 O ATOM 931 CB ILE A 64 65.899 2.489 -3.926 1.00 1.00 C ATOM 932 CG1 ILE A 64 66.319 1.084 -3.488 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.615 2.489 -5.429 1.00 1.00 C ATOM 934 CD1 ILE A 64 65.108 0.342 -2.921 1.00 1.00 C ATOM 0 H ILE A 64 66.648 3.926 -1.564 1.00 1.00 H new ATOM 0 HA ILE A 64 67.931 3.197 -4.159 1.00 1.00 H new ATOM 0 HB ILE A 64 65.000 2.786 -3.386 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.731 0.536 -4.335 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.105 1.146 -2.736 1.00 1.00 H new ATOM 0 HG21 ILE A 64 64.812 1.785 -5.647 1.00 1.00 H new ATOM 0 HG22 ILE A 64 65.317 3.489 -5.743 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.514 2.192 -5.969 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.408 -0.659 -2.609 1.00 1.00 H new ATOM 0 HD12 ILE A 64 64.716 0.888 -2.062 1.00 1.00 H new ATOM 0 HD13 ILE A 64 64.336 0.267 -3.687 1.00 1.00 H new ATOM 946 N THR A 65 67.233 5.896 -3.679 1.00 1.00 N ATOM 947 CA THR A 65 66.761 7.249 -4.079 1.00 1.00 C ATOM 948 C THR A 65 66.283 7.184 -5.527 1.00 1.00 C ATOM 949 O THR A 65 65.377 7.883 -5.930 1.00 1.00 O ATOM 950 CB THR A 65 67.908 8.259 -3.959 1.00 1.00 C ATOM 951 OG1 THR A 65 68.698 7.942 -2.822 1.00 1.00 O ATOM 952 CG2 THR A 65 67.335 9.669 -3.808 1.00 1.00 C ATOM 0 H THR A 65 68.097 5.871 -3.138 1.00 1.00 H new ATOM 0 HA THR A 65 65.947 7.566 -3.428 1.00 1.00 H new ATOM 0 HB THR A 65 68.527 8.215 -4.855 1.00 1.00 H new ATOM 0 HG1 THR A 65 69.517 8.480 -2.832 1.00 1.00 H new ATOM 0 HG21 THR A 65 68.151 10.386 -3.723 1.00 1.00 H new ATOM 0 HG22 THR A 65 66.729 9.911 -4.681 1.00 1.00 H new ATOM 0 HG23 THR A 65 66.716 9.716 -2.912 1.00 1.00 H new ATOM 960 N VAL A 66 66.887 6.327 -6.299 1.00 1.00 N ATOM 961 CA VAL A 66 66.489 6.173 -7.722 1.00 1.00 C ATOM 962 C VAL A 66 67.161 4.917 -8.281 1.00 1.00 C ATOM 963 O VAL A 66 66.577 4.174 -9.045 1.00 1.00 O ATOM 964 CB VAL A 66 66.952 7.400 -8.537 1.00 1.00 C ATOM 965 CG1 VAL A 66 65.781 8.369 -8.712 1.00 1.00 C ATOM 966 CG2 VAL A 66 68.088 8.105 -7.793 1.00 1.00 C ATOM 0 H VAL A 66 67.649 5.719 -5.999 1.00 1.00 H new ATOM 0 HA VAL A 66 65.404 6.089 -7.792 1.00 1.00 H new ATOM 0 HB VAL A 66 67.303 7.074 -9.516 1.00 1.00 H new ATOM 0 HG11 VAL A 66 66.108 9.235 -9.287 1.00 1.00 H new ATOM 0 HG12 VAL A 66 64.970 7.868 -9.240 1.00 1.00 H new ATOM 0 HG13 VAL A 66 65.429 8.695 -7.733 1.00 1.00 H new ATOM 0 HG21 VAL A 66 68.416 8.972 -8.367 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.735 8.430 -6.814 1.00 1.00 H new ATOM 0 HG23 VAL A 66 68.923 7.416 -7.667 1.00 1.00 H new ATOM 976 N ILE A 67 68.392 4.683 -7.909 1.00 1.00 N ATOM 977 CA ILE A 67 69.119 3.484 -8.419 1.00 1.00 C ATOM 978 C ILE A 67 69.926 2.843 -7.289 1.00 1.00 C ATOM 979 O ILE A 67 70.943 3.362 -6.876 1.00 1.00 O ATOM 980 CB ILE A 67 70.068 3.900 -9.546 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.254 4.447 -10.721 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.875 2.686 -10.009 1.00 1.00 C ATOM 983 CD1 ILE A 67 70.201 5.035 -11.769 1.00 1.00 C ATOM 0 H ILE A 67 68.927 5.273 -7.272 1.00 1.00 H new ATOM 0 HA ILE A 67 68.394 2.763 -8.797 1.00 1.00 H new ATOM 0 HB ILE A 67 70.747 4.671 -9.182 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.654 3.651 -11.163 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.561 5.212 -10.372 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.550 2.983 -10.811 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.454 2.294 -9.173 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.196 1.915 -10.373 1.00 1.00 H new ATOM 0 HD11 ILE A 67 69.621 5.424 -12.606 1.00 1.00 H new ATOM 0 HD12 ILE A 67 70.781 5.842 -11.323 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.876 4.257 -12.126 1.00 1.00 H new ATOM 995 N CYS A 68 69.504 1.713 -6.798 1.00 1.00 N ATOM 996 CA CYS A 68 70.278 1.047 -5.714 1.00 1.00 C ATOM 997 C CYS A 68 71.355 0.158 -6.344 1.00 1.00 C ATOM 998 O CYS A 68 71.049 -0.785 -7.047 1.00 1.00 O ATOM 999 CB CYS A 68 69.336 0.187 -4.867 1.00 1.00 C ATOM 1000 SG CYS A 68 70.289 -1.098 -4.020 1.00 1.00 S ATOM 0 H CYS A 68 68.661 1.223 -7.098 1.00 1.00 H new ATOM 0 HA CYS A 68 70.746 1.800 -5.079 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.816 0.808 -4.138 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.574 -0.268 -5.500 1.00 1.00 H new ATOM 0 HG CYS A 68 71.432 -0.610 -3.639 1.00 1.00 H new ATOM 1005 N PRO A 69 72.615 0.441 -6.107 1.00 1.00 N ATOM 1006 CA PRO A 69 73.722 -0.368 -6.681 1.00 1.00 C ATOM 1007 C PRO A 69 73.398 -1.861 -6.638 1.00 1.00 C ATOM 1008 O PRO A 69 73.913 -2.648 -7.408 1.00 1.00 O ATOM 1009 CB PRO A 69 74.908 -0.035 -5.777 1.00 1.00 C ATOM 1010 CG PRO A 69 74.647 1.359 -5.306 1.00 1.00 C ATOM 1011 CD PRO A 69 73.124 1.545 -5.276 1.00 1.00 C ATOM 0 HA PRO A 69 73.910 -0.144 -7.731 1.00 1.00 H new ATOM 0 HB2 PRO A 69 74.975 -0.730 -4.940 1.00 1.00 H new ATOM 0 HB3 PRO A 69 75.851 -0.099 -6.321 1.00 1.00 H new ATOM 0 HG2 PRO A 69 75.074 1.518 -4.316 1.00 1.00 H new ATOM 0 HG3 PRO A 69 75.111 2.085 -5.974 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.735 1.492 -4.259 1.00 1.00 H new ATOM 0 HD3 PRO A 69 72.832 2.515 -5.678 1.00 1.00 H new ATOM 1019 N TRP A 70 72.536 -2.249 -5.740 1.00 1.00 N ATOM 1020 CA TRP A 70 72.154 -3.682 -5.633 1.00 1.00 C ATOM 1021 C TRP A 70 71.102 -4.011 -6.698 1.00 1.00 C ATOM 1022 O TRP A 70 70.344 -4.950 -6.560 1.00 1.00 O ATOM 1023 CB TRP A 70 71.573 -3.939 -4.238 1.00 1.00 C ATOM 1024 CG TRP A 70 71.787 -5.371 -3.866 1.00 1.00 C ATOM 1025 CD1 TRP A 70 72.993 -5.951 -3.669 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.791 -6.412 -3.642 1.00 1.00 C ATOM 1027 NE1 TRP A 70 72.803 -7.280 -3.339 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.464 -7.613 -3.309 1.00 1.00 C ATOM 1029 CE3 TRP A 70 69.387 -6.431 -3.694 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 70.764 -8.792 -3.039 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 68.681 -7.613 -3.423 1.00 1.00 C ATOM 1032 CH2 TRP A 70 69.366 -8.790 -3.096 1.00 1.00 C ATOM 0 H TRP A 70 72.077 -1.630 -5.072 1.00 1.00 H new ATOM 0 HA TRP A 70 73.030 -4.312 -5.788 1.00 1.00 H new ATOM 0 HB2 TRP A 70 72.051 -3.287 -3.507 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.509 -3.704 -4.227 1.00 1.00 H new ATOM 0 HD1 TRP A 70 73.949 -5.456 -3.755 1.00 1.00 H new ATOM 0 HE1 TRP A 70 73.560 -7.935 -3.142 1.00 1.00 H new ATOM 0 HE3 TRP A 70 68.847 -5.530 -3.944 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 71.298 -9.697 -2.788 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.602 -7.615 -3.467 1.00 1.00 H new ATOM 0 HH2 TRP A 70 68.815 -9.696 -2.888 1.00 1.00 H new ATOM 1043 N GLU A 71 71.045 -3.240 -7.754 1.00 1.00 N ATOM 1044 CA GLU A 71 70.034 -3.503 -8.824 1.00 1.00 C ATOM 1045 C GLU A 71 70.714 -3.500 -10.195 1.00 1.00 C ATOM 1046 O GLU A 71 71.033 -4.535 -10.743 1.00 1.00 O ATOM 1047 CB GLU A 71 68.967 -2.405 -8.794 1.00 1.00 C ATOM 1048 CG GLU A 71 68.063 -2.602 -7.575 1.00 1.00 C ATOM 1049 CD GLU A 71 66.957 -1.545 -7.584 1.00 1.00 C ATOM 1050 OE1 GLU A 71 66.889 -0.794 -8.543 1.00 1.00 O ATOM 1051 OE2 GLU A 71 66.197 -1.504 -6.631 1.00 1.00 O ATOM 0 H GLU A 71 71.655 -2.440 -7.922 1.00 1.00 H new ATOM 0 HA GLU A 71 69.574 -4.475 -8.649 1.00 1.00 H new ATOM 0 HB2 GLU A 71 69.441 -1.424 -8.753 1.00 1.00 H new ATOM 0 HB3 GLU A 71 68.374 -2.435 -9.708 1.00 1.00 H new ATOM 0 HG2 GLU A 71 67.626 -3.601 -7.590 1.00 1.00 H new ATOM 0 HG3 GLU A 71 68.648 -2.524 -6.659 1.00 1.00 H new ATOM 1058 N ALA A 72 70.928 -2.342 -10.756 1.00 1.00 N ATOM 1059 CA ALA A 72 71.576 -2.268 -12.096 1.00 1.00 C ATOM 1060 C ALA A 72 72.938 -2.964 -12.053 1.00 1.00 C ATOM 1061 O ALA A 72 73.057 -4.135 -12.357 1.00 1.00 O ATOM 1062 CB ALA A 72 71.765 -0.801 -12.490 1.00 1.00 C ATOM 0 H ALA A 72 70.682 -1.442 -10.344 1.00 1.00 H new ATOM 0 HA ALA A 72 70.942 -2.765 -12.830 1.00 1.00 H new ATOM 0 HB1 ALA A 72 72.239 -0.746 -13.470 1.00 1.00 H new ATOM 0 HB2 ALA A 72 70.794 -0.306 -12.528 1.00 1.00 H new ATOM 0 HB3 ALA A 72 72.396 -0.305 -11.753 1.00 1.00 H new ATOM 1068 N CYS A 73 73.967 -2.253 -11.681 1.00 1.00 N ATOM 1069 CA CYS A 73 75.320 -2.874 -11.623 1.00 1.00 C ATOM 1070 C CYS A 73 75.401 -3.808 -10.414 1.00 1.00 C ATOM 1071 O CYS A 73 76.296 -3.709 -9.599 1.00 1.00 O ATOM 1072 CB CYS A 73 76.379 -1.778 -11.493 1.00 1.00 C ATOM 1073 SG CYS A 73 75.813 -0.531 -10.309 1.00 1.00 S ATOM 0 H CYS A 73 73.929 -1.269 -11.415 1.00 1.00 H new ATOM 0 HA CYS A 73 75.498 -3.444 -12.535 1.00 1.00 H new ATOM 0 HB2 CYS A 73 77.324 -2.208 -11.161 1.00 1.00 H new ATOM 0 HB3 CYS A 73 76.562 -1.317 -12.464 1.00 1.00 H new ATOM 0 HG CYS A 73 75.628 -1.087 -9.148 1.00 1.00 H new ATOM 1078 N ASN A 74 74.473 -4.718 -10.292 1.00 1.00 N ATOM 1079 CA ASN A 74 74.501 -5.658 -9.138 1.00 1.00 C ATOM 1080 C ASN A 74 75.500 -6.780 -9.428 1.00 1.00 C ATOM 1081 O ASN A 74 76.636 -6.739 -8.999 1.00 1.00 O ATOM 1082 CB ASN A 74 73.105 -6.252 -8.931 1.00 1.00 C ATOM 1083 CG ASN A 74 72.501 -6.624 -10.287 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.178 -6.593 -11.295 1.00 1.00 O ATOM 1085 ND2 ASN A 74 71.246 -6.976 -10.354 1.00 1.00 N ATOM 0 H ASN A 74 73.698 -4.850 -10.942 1.00 1.00 H new ATOM 0 HA ASN A 74 74.803 -5.125 -8.236 1.00 1.00 H new ATOM 0 HB2 ASN A 74 73.165 -7.134 -8.293 1.00 1.00 H new ATOM 0 HB3 ASN A 74 72.464 -5.533 -8.421 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.834 -7.225 -11.253 1.00 1.00 H new ATOM 0 HD22 ASN A 74 70.678 -7.002 -9.507 1.00 1.00 H new ATOM 1092 N HIS A 75 75.088 -7.779 -10.159 1.00 1.00 N ATOM 1093 CA HIS A 75 76.014 -8.900 -10.485 1.00 1.00 C ATOM 1094 C HIS A 75 76.660 -9.433 -9.203 1.00 1.00 C ATOM 1095 O HIS A 75 76.160 -10.350 -8.583 1.00 1.00 O ATOM 1096 CB HIS A 75 77.102 -8.397 -11.437 1.00 1.00 C ATOM 1097 CG HIS A 75 76.460 -7.751 -12.634 1.00 1.00 C ATOM 1098 ND1 HIS A 75 75.537 -8.416 -13.427 1.00 1.00 N ATOM 1099 CD2 HIS A 75 76.599 -6.500 -13.186 1.00 1.00 C ATOM 1100 CE1 HIS A 75 75.157 -7.573 -14.403 1.00 1.00 C ATOM 1101 NE2 HIS A 75 75.774 -6.394 -14.302 1.00 1.00 N ATOM 0 H HIS A 75 74.148 -7.867 -10.545 1.00 1.00 H new ATOM 0 HA HIS A 75 75.453 -9.704 -10.961 1.00 1.00 H new ATOM 0 HB2 HIS A 75 77.746 -7.681 -10.925 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.735 -9.226 -11.753 1.00 1.00 H new ATOM 0 HD2 HIS A 75 77.247 -5.721 -12.812 1.00 1.00 H new ATOM 0 HE1 HIS A 75 74.441 -7.819 -15.173 1.00 1.00 H new ATOM 0 HE2 HIS A 75 75.664 -5.585 -14.914 1.00 1.00 H new ATOM 1110 N CYS A 76 77.770 -8.869 -8.803 1.00 1.00 N ATOM 1111 CA CYS A 76 78.452 -9.347 -7.566 1.00 1.00 C ATOM 1112 C CYS A 76 78.787 -10.834 -7.715 1.00 1.00 C ATOM 1113 O CYS A 76 77.917 -11.661 -7.905 1.00 1.00 O ATOM 1114 CB CYS A 76 77.528 -9.143 -6.359 1.00 1.00 C ATOM 1115 SG CYS A 76 78.163 -7.792 -5.335 1.00 1.00 S ATOM 0 H CYS A 76 78.234 -8.097 -9.281 1.00 1.00 H new ATOM 0 HA CYS A 76 79.371 -8.782 -7.413 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.517 -8.914 -6.696 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.469 -10.061 -5.774 1.00 1.00 H new ATOM 0 HG CYS A 76 77.379 -7.617 -4.313 1.00 1.00 H new ATOM 1120 N GLU A 77 80.042 -11.181 -7.635 1.00 1.00 N ATOM 1121 CA GLU A 77 80.429 -12.614 -7.776 1.00 1.00 C ATOM 1122 C GLU A 77 79.685 -13.448 -6.732 1.00 1.00 C ATOM 1123 O GLU A 77 78.499 -13.690 -6.845 1.00 1.00 O ATOM 1124 CB GLU A 77 81.937 -12.761 -7.561 1.00 1.00 C ATOM 1125 CG GLU A 77 82.679 -12.335 -8.830 1.00 1.00 C ATOM 1126 CD GLU A 77 82.313 -10.890 -9.175 1.00 1.00 C ATOM 1127 OE1 GLU A 77 82.552 -10.026 -8.348 1.00 1.00 O ATOM 1128 OE2 GLU A 77 81.799 -10.673 -10.260 1.00 1.00 O ATOM 0 H GLU A 77 80.816 -10.535 -7.478 1.00 1.00 H new ATOM 0 HA GLU A 77 80.168 -12.962 -8.775 1.00 1.00 H new ATOM 0 HB2 GLU A 77 82.256 -12.148 -6.718 1.00 1.00 H new ATOM 0 HB3 GLU A 77 82.181 -13.794 -7.314 1.00 1.00 H new ATOM 0 HG2 GLU A 77 83.755 -12.423 -8.682 1.00 1.00 H new ATOM 0 HG3 GLU A 77 82.416 -12.995 -9.657 1.00 1.00 H new ATOM 1135 N LEU A 78 80.374 -13.891 -5.717 1.00 1.00 N ATOM 1136 CA LEU A 78 79.709 -14.711 -4.669 1.00 1.00 C ATOM 1137 C LEU A 78 80.658 -14.886 -3.477 1.00 1.00 C ATOM 1138 O LEU A 78 81.253 -15.925 -3.281 1.00 1.00 O ATOM 1139 CB LEU A 78 79.314 -16.068 -5.263 1.00 1.00 C ATOM 1140 CG LEU A 78 80.568 -16.883 -5.583 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.667 -18.068 -4.621 1.00 1.00 C ATOM 1142 CD2 LEU A 78 80.485 -17.401 -7.021 1.00 1.00 C ATOM 0 H LEU A 78 81.369 -13.720 -5.569 1.00 1.00 H new ATOM 0 HA LEU A 78 78.807 -14.211 -4.318 1.00 1.00 H new ATOM 0 HB2 LEU A 78 78.685 -16.613 -4.559 1.00 1.00 H new ATOM 0 HB3 LEU A 78 78.725 -15.921 -6.168 1.00 1.00 H new ATOM 0 HG LEU A 78 81.449 -16.251 -5.473 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.561 -18.648 -4.850 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.725 -17.701 -3.596 1.00 1.00 H new ATOM 0 HD13 LEU A 78 79.786 -18.700 -4.731 1.00 1.00 H new ATOM 0 HD21 LEU A 78 81.378 -17.982 -7.251 1.00 1.00 H new ATOM 0 HD22 LEU A 78 79.603 -18.033 -7.130 1.00 1.00 H new ATOM 0 HD23 LEU A 78 80.414 -16.558 -7.708 1.00 1.00 H new