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 41:sc= -2.27! USER MOD Single : A 62 THR OG1 : rot 180:sc= -0.0179 USER MOD Single : A 65 THR OG1 : rot 72:sc= 0.207 USER MOD Single : A 68 CYS SG : rot 69:sc= -1.71 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -3.58! C(o=-3.6!,f=-13!) USER MOD Single : A 75 HIS : no HE2:sc= -0.141 K(o=-0.14,f=-5.6!) USER MOD Single : A 76 CYS SG : rot 180:sc= -1.73! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 75.217 8.591 9.189 1.00 1.00 N ATOM 878 CA GLY A 59 75.721 8.603 10.593 1.00 1.00 C ATOM 879 C GLY A 59 75.541 7.217 11.215 1.00 1.00 C ATOM 880 O GLY A 59 75.855 7.003 12.367 1.00 1.00 O ATOM 0 HA2 GLY A 59 76.773 8.886 10.610 1.00 1.00 H new ATOM 0 HA3 GLY A 59 75.181 9.348 11.178 1.00 1.00 H new ATOM 884 N CYS A 60 75.039 6.278 10.451 1.00 1.00 N ATOM 885 CA CYS A 60 74.823 4.892 10.968 1.00 1.00 C ATOM 886 C CYS A 60 74.200 4.946 12.368 1.00 1.00 C ATOM 887 O CYS A 60 74.431 5.860 13.133 1.00 1.00 O ATOM 888 CB CYS A 60 76.158 4.134 11.024 1.00 1.00 C ATOM 889 SG CYS A 60 77.517 5.309 11.246 1.00 1.00 S ATOM 0 H CYS A 60 74.766 6.416 9.478 1.00 1.00 H new ATOM 0 HA CYS A 60 74.145 4.368 10.294 1.00 1.00 H new ATOM 0 HB2 CYS A 60 76.146 3.417 11.845 1.00 1.00 H new ATOM 0 HB3 CYS A 60 76.303 3.565 10.106 1.00 1.00 H new ATOM 0 HG CYS A 60 77.162 6.227 12.095 1.00 1.00 H new ATOM 894 N GLY A 61 73.406 3.965 12.709 1.00 1.00 N ATOM 895 CA GLY A 61 72.767 3.953 14.058 1.00 1.00 C ATOM 896 C GLY A 61 71.347 3.395 13.950 1.00 1.00 C ATOM 897 O GLY A 61 71.013 2.398 14.559 1.00 1.00 O ATOM 0 H GLY A 61 73.172 3.172 12.112 1.00 1.00 H new ATOM 0 HA2 GLY A 61 73.356 3.345 14.745 1.00 1.00 H new ATOM 0 HA3 GLY A 61 72.741 4.963 14.468 1.00 1.00 H new ATOM 901 N THR A 62 70.507 4.031 13.180 1.00 1.00 N ATOM 902 CA THR A 62 69.109 3.537 13.036 1.00 1.00 C ATOM 903 C THR A 62 68.423 4.278 11.886 1.00 1.00 C ATOM 904 O THR A 62 67.383 3.872 11.405 1.00 1.00 O ATOM 905 CB THR A 62 68.343 3.784 14.339 1.00 1.00 C ATOM 906 OG1 THR A 62 66.948 3.689 14.091 1.00 1.00 O ATOM 907 CG2 THR A 62 68.675 5.179 14.872 1.00 1.00 C ATOM 0 H THR A 62 70.728 4.871 12.645 1.00 1.00 H new ATOM 0 HA THR A 62 69.120 2.468 12.822 1.00 1.00 H new ATOM 0 HB THR A 62 68.633 3.037 15.078 1.00 1.00 H new ATOM 0 HG1 THR A 62 66.456 3.845 14.924 1.00 1.00 H new ATOM 0 HG21 THR A 62 68.129 5.354 15.799 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.746 5.250 15.062 1.00 1.00 H new ATOM 0 HG23 THR A 62 68.387 5.928 14.135 1.00 1.00 H new ATOM 915 N ASP A 63 68.997 5.362 11.440 1.00 1.00 N ATOM 916 CA ASP A 63 68.381 6.129 10.320 1.00 1.00 C ATOM 917 C ASP A 63 68.188 5.209 9.112 1.00 1.00 C ATOM 918 O ASP A 63 67.257 5.361 8.347 1.00 1.00 O ATOM 919 CB ASP A 63 69.298 7.292 9.932 1.00 1.00 C ATOM 920 CG ASP A 63 70.741 6.794 9.833 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.962 5.622 10.094 1.00 1.00 O ATOM 922 OD2 ASP A 63 71.601 7.592 9.499 1.00 1.00 O ATOM 0 H ASP A 63 69.867 5.750 11.804 1.00 1.00 H new ATOM 0 HA ASP A 63 67.414 6.518 10.638 1.00 1.00 H new ATOM 0 HB2 ASP A 63 68.982 7.715 8.979 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.227 8.088 10.673 1.00 1.00 H new ATOM 927 N ILE A 64 69.062 4.256 8.931 1.00 1.00 N ATOM 928 CA ILE A 64 68.927 3.331 7.770 1.00 1.00 C ATOM 929 C ILE A 64 67.514 2.760 7.738 1.00 1.00 C ATOM 930 O ILE A 64 67.086 2.200 6.752 1.00 1.00 O ATOM 931 CB ILE A 64 69.945 2.193 7.905 1.00 1.00 C ATOM 932 CG1 ILE A 64 69.451 0.974 7.123 1.00 1.00 C ATOM 933 CG2 ILE A 64 70.103 1.821 9.380 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.605 -0.014 6.935 1.00 1.00 C ATOM 0 H ILE A 64 69.863 4.078 9.537 1.00 1.00 H new ATOM 0 HA ILE A 64 69.116 3.874 6.844 1.00 1.00 H new ATOM 0 HB ILE A 64 70.907 2.517 7.507 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.631 0.494 7.657 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.062 1.284 6.153 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.827 1.012 9.476 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.453 2.689 9.939 1.00 1.00 H new ATOM 0 HG23 ILE A 64 69.142 1.497 9.778 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.253 -0.882 6.378 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.411 0.469 6.383 1.00 1.00 H new ATOM 0 HD13 ILE A 64 70.973 -0.333 7.910 1.00 1.00 H new ATOM 946 N THR A 65 66.797 2.900 8.816 1.00 1.00 N ATOM 947 CA THR A 65 65.401 2.363 8.882 1.00 1.00 C ATOM 948 C THR A 65 65.255 1.196 7.902 1.00 1.00 C ATOM 949 O THR A 65 64.315 1.130 7.137 1.00 1.00 O ATOM 950 CB THR A 65 64.409 3.469 8.509 1.00 1.00 C ATOM 951 OG1 THR A 65 64.516 4.533 9.444 1.00 1.00 O ATOM 952 CG2 THR A 65 62.986 2.909 8.530 1.00 1.00 C ATOM 0 H THR A 65 67.117 3.367 9.664 1.00 1.00 H new ATOM 0 HA THR A 65 65.194 2.016 9.894 1.00 1.00 H new ATOM 0 HB THR A 65 64.636 3.839 7.509 1.00 1.00 H new ATOM 0 HG1 THR A 65 65.358 5.013 9.299 1.00 1.00 H new ATOM 0 HG21 THR A 65 62.281 3.697 8.264 1.00 1.00 H new ATOM 0 HG22 THR A 65 62.906 2.093 7.812 1.00 1.00 H new ATOM 0 HG23 THR A 65 62.756 2.538 9.529 1.00 1.00 H new ATOM 960 N VAL A 66 66.199 0.293 7.903 1.00 1.00 N ATOM 961 CA VAL A 66 66.144 -0.856 6.952 1.00 1.00 C ATOM 962 C VAL A 66 66.341 -0.314 5.534 1.00 1.00 C ATOM 963 O VAL A 66 66.979 -0.925 4.701 1.00 1.00 O ATOM 964 CB VAL A 66 64.789 -1.567 7.059 1.00 1.00 C ATOM 965 CG1 VAL A 66 64.919 -2.997 6.531 1.00 1.00 C ATOM 966 CG2 VAL A 66 64.349 -1.604 8.524 1.00 1.00 C ATOM 0 H VAL A 66 67.009 0.301 8.523 1.00 1.00 H new ATOM 0 HA VAL A 66 66.927 -1.576 7.191 1.00 1.00 H new ATOM 0 HB VAL A 66 64.048 -1.028 6.469 1.00 1.00 H new ATOM 0 HG11 VAL A 66 63.956 -3.502 6.607 1.00 1.00 H new ATOM 0 HG12 VAL A 66 65.234 -2.972 5.488 1.00 1.00 H new ATOM 0 HG13 VAL A 66 65.659 -3.537 7.121 1.00 1.00 H new ATOM 0 HG21 VAL A 66 63.386 -2.109 8.602 1.00 1.00 H new ATOM 0 HG22 VAL A 66 65.091 -2.144 9.113 1.00 1.00 H new ATOM 0 HG23 VAL A 66 64.256 -0.586 8.902 1.00 1.00 H new ATOM 976 N ILE A 67 65.811 0.850 5.275 1.00 1.00 N ATOM 977 CA ILE A 67 65.964 1.489 3.940 1.00 1.00 C ATOM 978 C ILE A 67 66.301 2.960 4.163 1.00 1.00 C ATOM 979 O ILE A 67 65.428 3.786 4.343 1.00 1.00 O ATOM 980 CB ILE A 67 64.655 1.382 3.152 1.00 1.00 C ATOM 981 CG1 ILE A 67 64.419 -0.076 2.753 1.00 1.00 C ATOM 982 CG2 ILE A 67 64.744 2.246 1.892 1.00 1.00 C ATOM 983 CD1 ILE A 67 65.574 -0.558 1.872 1.00 1.00 C ATOM 0 H ILE A 67 65.269 1.394 5.946 1.00 1.00 H new ATOM 0 HA ILE A 67 66.752 0.992 3.374 1.00 1.00 H new ATOM 0 HB ILE A 67 63.829 1.729 3.772 1.00 1.00 H new ATOM 0 HG12 ILE A 67 64.342 -0.700 3.643 1.00 1.00 H new ATOM 0 HG13 ILE A 67 63.475 -0.169 2.216 1.00 1.00 H new ATOM 0 HG21 ILE A 67 63.812 2.169 1.332 1.00 1.00 H new ATOM 0 HG22 ILE A 67 64.913 3.285 2.175 1.00 1.00 H new ATOM 0 HG23 ILE A 67 65.570 1.900 1.271 1.00 1.00 H new ATOM 0 HD11 ILE A 67 65.406 -1.597 1.588 1.00 1.00 H new ATOM 0 HD12 ILE A 67 65.630 0.059 0.975 1.00 1.00 H new ATOM 0 HD13 ILE A 67 66.510 -0.480 2.425 1.00 1.00 H new ATOM 995 N CYS A 68 67.556 3.293 4.171 1.00 1.00 N ATOM 996 CA CYS A 68 67.946 4.711 4.402 1.00 1.00 C ATOM 997 C CYS A 68 67.447 5.567 3.232 1.00 1.00 C ATOM 998 O CYS A 68 67.559 5.182 2.085 1.00 1.00 O ATOM 999 CB CYS A 68 69.473 4.803 4.509 1.00 1.00 C ATOM 1000 SG CYS A 68 70.172 3.135 4.574 1.00 1.00 S ATOM 0 H CYS A 68 68.332 2.646 4.028 1.00 1.00 H new ATOM 0 HA CYS A 68 67.501 5.076 5.328 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.877 5.345 3.654 1.00 1.00 H new ATOM 0 HB3 CYS A 68 69.753 5.362 5.402 1.00 1.00 H new ATOM 0 HG CYS A 68 70.014 2.553 3.422 1.00 1.00 H new ATOM 1005 N PRO A 69 66.879 6.718 3.511 1.00 1.00 N ATOM 1006 CA PRO A 69 66.342 7.615 2.447 1.00 1.00 C ATOM 1007 C PRO A 69 67.436 8.133 1.508 1.00 1.00 C ATOM 1008 O PRO A 69 67.256 8.177 0.307 1.00 1.00 O ATOM 1009 CB PRO A 69 65.680 8.770 3.212 1.00 1.00 C ATOM 1010 CG PRO A 69 66.249 8.725 4.593 1.00 1.00 C ATOM 1011 CD PRO A 69 66.689 7.282 4.856 1.00 1.00 C ATOM 0 HA PRO A 69 65.645 7.085 1.798 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.890 9.727 2.734 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.596 8.655 3.232 1.00 1.00 H new ATOM 0 HG2 PRO A 69 67.094 9.407 4.683 1.00 1.00 H new ATOM 0 HG3 PRO A 69 65.506 9.040 5.326 1.00 1.00 H new ATOM 0 HD2 PRO A 69 67.610 7.245 5.438 1.00 1.00 H new ATOM 0 HD3 PRO A 69 65.935 6.731 5.417 1.00 1.00 H new ATOM 1019 N TRP A 70 68.569 8.520 2.029 1.00 1.00 N ATOM 1020 CA TRP A 70 69.648 9.021 1.131 1.00 1.00 C ATOM 1021 C TRP A 70 70.270 7.833 0.392 1.00 1.00 C ATOM 1022 O TRP A 70 71.370 7.910 -0.118 1.00 1.00 O ATOM 1023 CB TRP A 70 70.725 9.757 1.943 1.00 1.00 C ATOM 1024 CG TRP A 70 70.767 9.209 3.333 1.00 1.00 C ATOM 1025 CD1 TRP A 70 69.886 9.511 4.314 1.00 1.00 C ATOM 1026 CD2 TRP A 70 71.721 8.271 3.913 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.237 8.820 5.459 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.361 8.042 5.264 1.00 1.00 C ATOM 1029 CE3 TRP A 70 72.850 7.605 3.406 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 72.098 7.181 6.081 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 73.592 6.739 4.224 1.00 1.00 C ATOM 1032 CH2 TRP A 70 73.218 6.527 5.557 1.00 1.00 C ATOM 0 H TRP A 70 68.792 8.512 3.024 1.00 1.00 H new ATOM 0 HA TRP A 70 69.223 9.722 0.413 1.00 1.00 H new ATOM 0 HB2 TRP A 70 71.698 9.640 1.466 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.509 10.825 1.969 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.045 10.182 4.218 1.00 1.00 H new ATOM 0 HE1 TRP A 70 69.727 8.878 6.341 1.00 1.00 H new ATOM 0 HE3 TRP A 70 73.149 7.761 2.380 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 71.805 7.022 7.108 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 74.457 6.233 3.823 1.00 1.00 H new ATOM 0 HH2 TRP A 70 73.794 5.859 6.180 1.00 1.00 H new ATOM 1043 N GLU A 71 69.565 6.736 0.324 1.00 1.00 N ATOM 1044 CA GLU A 71 70.104 5.545 -0.386 1.00 1.00 C ATOM 1045 C GLU A 71 68.995 4.502 -0.535 1.00 1.00 C ATOM 1046 O GLU A 71 68.969 3.505 0.158 1.00 1.00 O ATOM 1047 CB GLU A 71 71.264 4.951 0.418 1.00 1.00 C ATOM 1048 CG GLU A 71 72.140 4.101 -0.504 1.00 1.00 C ATOM 1049 CD GLU A 71 71.291 3.002 -1.146 1.00 1.00 C ATOM 1050 OE1 GLU A 71 70.803 2.155 -0.416 1.00 1.00 O ATOM 1051 OE2 GLU A 71 71.142 3.027 -2.357 1.00 1.00 O ATOM 0 H GLU A 71 68.638 6.615 0.731 1.00 1.00 H new ATOM 0 HA GLU A 71 70.463 5.838 -1.372 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.856 5.749 0.866 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.879 4.342 1.236 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.588 4.727 -1.276 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.959 3.658 0.062 1.00 1.00 H new ATOM 1058 N ALA A 72 68.078 4.722 -1.435 1.00 1.00 N ATOM 1059 CA ALA A 72 66.977 3.739 -1.625 1.00 1.00 C ATOM 1060 C ALA A 72 67.562 2.426 -2.147 1.00 1.00 C ATOM 1061 O ALA A 72 68.109 2.367 -3.230 1.00 1.00 O ATOM 1062 CB ALA A 72 65.970 4.288 -2.637 1.00 1.00 C ATOM 0 H ALA A 72 68.044 5.538 -2.046 1.00 1.00 H new ATOM 0 HA ALA A 72 66.473 3.564 -0.674 1.00 1.00 H new ATOM 0 HB1 ALA A 72 65.164 3.568 -2.776 1.00 1.00 H new ATOM 0 HB2 ALA A 72 65.558 5.227 -2.267 1.00 1.00 H new ATOM 0 HB3 ALA A 72 66.470 4.461 -3.590 1.00 1.00 H new ATOM 1068 N CYS A 73 67.457 1.373 -1.384 1.00 1.00 N ATOM 1069 CA CYS A 73 68.013 0.068 -1.840 1.00 1.00 C ATOM 1070 C CYS A 73 67.532 -0.218 -3.264 1.00 1.00 C ATOM 1071 O CYS A 73 66.425 -0.670 -3.477 1.00 1.00 O ATOM 1072 CB CYS A 73 67.534 -1.046 -0.907 1.00 1.00 C ATOM 1073 SG CYS A 73 68.176 -2.636 -1.487 1.00 1.00 S ATOM 0 H CYS A 73 67.011 1.360 -0.467 1.00 1.00 H new ATOM 0 HA CYS A 73 69.102 0.111 -1.824 1.00 1.00 H new ATOM 0 HB2 CYS A 73 67.874 -0.854 0.111 1.00 1.00 H new ATOM 0 HB3 CYS A 73 66.445 -1.069 -0.880 1.00 1.00 H new ATOM 0 HG CYS A 73 67.771 -3.583 -0.694 1.00 1.00 H new ATOM 1078 N ASN A 74 68.360 0.048 -4.241 1.00 1.00 N ATOM 1079 CA ASN A 74 67.961 -0.200 -5.658 1.00 1.00 C ATOM 1080 C ASN A 74 69.064 -0.990 -6.368 1.00 1.00 C ATOM 1081 O ASN A 74 69.108 -2.203 -6.308 1.00 1.00 O ATOM 1082 CB ASN A 74 67.756 1.141 -6.367 1.00 1.00 C ATOM 1083 CG ASN A 74 68.830 2.130 -5.909 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.996 1.795 -5.853 1.00 1.00 O ATOM 1085 ND2 ASN A 74 68.483 3.343 -5.577 1.00 1.00 N ATOM 0 H ASN A 74 69.299 0.428 -4.117 1.00 1.00 H new ATOM 0 HA ASN A 74 67.033 -0.772 -5.682 1.00 1.00 H new ATOM 0 HB2 ASN A 74 67.809 1.005 -7.447 1.00 1.00 H new ATOM 0 HB3 ASN A 74 66.765 1.535 -6.143 1.00 1.00 H new ATOM 0 HD21 ASN A 74 69.191 4.010 -5.270 1.00 1.00 H new ATOM 0 HD22 ASN A 74 67.504 3.624 -5.624 1.00 1.00 H new ATOM 1092 N HIS A 75 69.953 -0.314 -7.042 1.00 1.00 N ATOM 1093 CA HIS A 75 71.046 -1.030 -7.756 1.00 1.00 C ATOM 1094 C HIS A 75 72.024 -0.012 -8.350 1.00 1.00 C ATOM 1095 O HIS A 75 71.647 1.082 -8.719 1.00 1.00 O ATOM 1096 CB HIS A 75 70.444 -1.880 -8.879 1.00 1.00 C ATOM 1097 CG HIS A 75 69.269 -1.157 -9.479 1.00 1.00 C ATOM 1098 ND1 HIS A 75 69.238 0.223 -9.608 1.00 1.00 N ATOM 1099 CD2 HIS A 75 68.077 -1.610 -9.991 1.00 1.00 C ATOM 1100 CE1 HIS A 75 68.064 0.552 -10.176 1.00 1.00 C ATOM 1101 NE2 HIS A 75 67.321 -0.527 -10.428 1.00 1.00 N ATOM 0 H HIS A 75 69.969 0.702 -7.129 1.00 1.00 H new ATOM 0 HA HIS A 75 71.579 -1.674 -7.056 1.00 1.00 H new ATOM 0 HB2 HIS A 75 71.195 -2.075 -9.645 1.00 1.00 H new ATOM 0 HB3 HIS A 75 70.129 -2.848 -8.488 1.00 1.00 H new ATOM 0 HD1 HIS A 75 69.972 0.871 -9.324 1.00 1.00 H new ATOM 0 HD2 HIS A 75 67.774 -2.645 -10.046 1.00 1.00 H new ATOM 0 HE1 HIS A 75 67.761 1.564 -10.400 1.00 1.00 H new ATOM 1110 N CYS A 76 73.278 -0.363 -8.445 1.00 1.00 N ATOM 1111 CA CYS A 76 74.281 0.580 -9.016 1.00 1.00 C ATOM 1112 C CYS A 76 75.680 -0.023 -8.876 1.00 1.00 C ATOM 1113 O CYS A 76 75.962 -0.750 -7.944 1.00 1.00 O ATOM 1114 CB CYS A 76 74.220 1.913 -8.262 1.00 1.00 C ATOM 1115 SG CYS A 76 73.699 1.617 -6.554 1.00 1.00 S ATOM 0 H CYS A 76 73.652 -1.265 -8.151 1.00 1.00 H new ATOM 0 HA CYS A 76 74.061 0.751 -10.070 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.197 2.396 -8.277 1.00 1.00 H new ATOM 0 HB3 CYS A 76 73.522 2.590 -8.754 1.00 1.00 H new ATOM 0 HG CYS A 76 73.649 2.747 -5.913 1.00 1.00 H new ATOM 1120 N GLU A 77 76.560 0.272 -9.793 1.00 1.00 N ATOM 1121 CA GLU A 77 77.939 -0.287 -9.705 1.00 1.00 C ATOM 1122 C GLU A 77 78.625 0.244 -8.445 1.00 1.00 C ATOM 1123 O GLU A 77 78.311 1.314 -7.962 1.00 1.00 O ATOM 1124 CB GLU A 77 78.740 0.130 -10.940 1.00 1.00 C ATOM 1125 CG GLU A 77 78.264 -0.671 -12.153 1.00 1.00 C ATOM 1126 CD GLU A 77 76.793 -0.353 -12.430 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.406 0.787 -12.230 1.00 1.00 O ATOM 1128 OE2 GLU A 77 76.079 -1.254 -12.838 1.00 1.00 O ATOM 0 H GLU A 77 76.385 0.874 -10.597 1.00 1.00 H new ATOM 0 HA GLU A 77 77.888 -1.375 -9.658 1.00 1.00 H new ATOM 0 HB2 GLU A 77 78.615 1.197 -11.124 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.803 -0.042 -10.772 1.00 1.00 H new ATOM 0 HG2 GLU A 77 78.870 -0.426 -13.025 1.00 1.00 H new ATOM 0 HG3 GLU A 77 78.388 -1.738 -11.969 1.00 1.00 H new ATOM 1135 N LEU A 78 79.555 -0.500 -7.905 1.00 1.00 N ATOM 1136 CA LEU A 78 80.262 -0.048 -6.669 1.00 1.00 C ATOM 1137 C LEU A 78 81.772 -0.024 -6.920 1.00 1.00 C ATOM 1138 O LEU A 78 82.515 0.629 -6.214 1.00 1.00 O ATOM 1139 CB LEU A 78 79.958 -1.019 -5.520 1.00 1.00 C ATOM 1140 CG LEU A 78 78.554 -0.751 -4.974 1.00 1.00 C ATOM 1141 CD1 LEU A 78 77.529 -1.542 -5.790 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.486 -1.188 -3.510 1.00 1.00 C ATOM 0 H LEU A 78 79.857 -1.404 -8.268 1.00 1.00 H new ATOM 0 HA LEU A 78 79.919 0.952 -6.405 1.00 1.00 H new ATOM 0 HB2 LEU A 78 80.031 -2.048 -5.872 1.00 1.00 H new ATOM 0 HB3 LEU A 78 80.696 -0.900 -4.726 1.00 1.00 H new ATOM 0 HG LEU A 78 78.333 0.314 -5.047 1.00 1.00 H new ATOM 0 HD11 LEU A 78 76.529 -1.351 -5.401 1.00 1.00 H new ATOM 0 HD12 LEU A 78 77.578 -1.232 -6.834 1.00 1.00 H new ATOM 0 HD13 LEU A 78 77.750 -2.607 -5.717 1.00 1.00 H new ATOM 0 HD21 LEU A 78 77.486 -0.998 -3.120 1.00 1.00 H new ATOM 0 HD22 LEU A 78 78.707 -2.253 -3.437 1.00 1.00 H new ATOM 0 HD23 LEU A 78 79.216 -0.625 -2.928 1.00 1.00 H new