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= -0.572 USER MOD Single : A 62 THR OG1 : rot 44:sc= -0.237 USER MOD Single : A 65 THR OG1 : rot -130:sc= -1.72 USER MOD Single : A 68 CYS SG : rot 169:sc= -2.26! USER MOD Single : A 73 CYS SG : rot 180:sc= 0.222 USER MOD Single : A 74 ASN : amide:sc= -2.64! C(o=-2.6!,f=-2.6!) USER MOD Single : A 75 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-2!) USER MOD Single : A 76 CYS SG : rot 30:sc= -1.51! USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 75.589 12.342 11.950 1.00 1.00 N ATOM 878 CA GLY A 59 74.296 11.784 12.443 1.00 1.00 C ATOM 879 C GLY A 59 73.512 11.204 11.265 1.00 1.00 C ATOM 880 O GLY A 59 72.393 10.754 11.414 1.00 1.00 O ATOM 0 HA2 GLY A 59 74.481 11.010 13.187 1.00 1.00 H new ATOM 0 HA3 GLY A 59 73.714 12.564 12.933 1.00 1.00 H new ATOM 884 N CYS A 60 74.089 11.211 10.095 1.00 1.00 N ATOM 885 CA CYS A 60 73.374 10.660 8.909 1.00 1.00 C ATOM 886 C CYS A 60 73.477 9.134 8.914 1.00 1.00 C ATOM 887 O CYS A 60 72.608 8.443 8.419 1.00 1.00 O ATOM 888 CB CYS A 60 74.008 11.208 7.630 1.00 1.00 C ATOM 889 SG CYS A 60 75.639 10.459 7.396 1.00 1.00 S ATOM 0 H CYS A 60 75.024 11.574 9.909 1.00 1.00 H new ATOM 0 HA CYS A 60 72.325 10.954 8.950 1.00 1.00 H new ATOM 0 HB2 CYS A 60 73.370 10.991 6.773 1.00 1.00 H new ATOM 0 HB3 CYS A 60 74.100 12.292 7.693 1.00 1.00 H new ATOM 0 HG CYS A 60 76.177 10.923 6.307 1.00 1.00 H new ATOM 894 N GLY A 61 74.533 8.601 9.467 1.00 1.00 N ATOM 895 CA GLY A 61 74.690 7.119 9.501 1.00 1.00 C ATOM 896 C GLY A 61 73.368 6.476 9.921 1.00 1.00 C ATOM 897 O GLY A 61 72.843 5.618 9.242 1.00 1.00 O ATOM 0 H GLY A 61 75.293 9.128 9.897 1.00 1.00 H new ATOM 0 HA2 GLY A 61 74.990 6.752 8.519 1.00 1.00 H new ATOM 0 HA3 GLY A 61 75.480 6.842 10.200 1.00 1.00 H new ATOM 901 N THR A 62 72.824 6.895 11.031 1.00 1.00 N ATOM 902 CA THR A 62 71.530 6.321 11.503 1.00 1.00 C ATOM 903 C THR A 62 71.559 4.793 11.393 1.00 1.00 C ATOM 904 O THR A 62 71.470 4.236 10.318 1.00 1.00 O ATOM 905 CB THR A 62 70.388 6.871 10.643 1.00 1.00 C ATOM 906 OG1 THR A 62 70.777 6.855 9.277 1.00 1.00 O ATOM 907 CG2 THR A 62 70.071 8.306 11.069 1.00 1.00 C ATOM 0 H THR A 62 73.222 7.614 11.635 1.00 1.00 H new ATOM 0 HA THR A 62 71.376 6.599 12.546 1.00 1.00 H new ATOM 0 HB THR A 62 69.501 6.251 10.776 1.00 1.00 H new ATOM 0 HG1 THR A 62 71.211 6.001 9.070 1.00 1.00 H new ATOM 0 HG21 THR A 62 69.258 8.696 10.456 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.773 8.317 12.117 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.956 8.929 10.937 1.00 1.00 H new ATOM 915 N ASP A 63 71.670 4.108 12.500 1.00 1.00 N ATOM 916 CA ASP A 63 71.693 2.618 12.447 1.00 1.00 C ATOM 917 C ASP A 63 70.524 2.133 11.587 1.00 1.00 C ATOM 918 O ASP A 63 70.656 1.220 10.797 1.00 1.00 O ATOM 919 CB ASP A 63 71.556 2.052 13.863 1.00 1.00 C ATOM 920 CG ASP A 63 70.417 2.768 14.592 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.470 3.984 14.682 1.00 1.00 O ATOM 922 OD2 ASP A 63 69.512 2.089 15.047 1.00 1.00 O ATOM 0 H ASP A 63 71.745 4.513 13.433 1.00 1.00 H new ATOM 0 HA ASP A 63 72.635 2.279 12.015 1.00 1.00 H new ATOM 0 HB2 ASP A 63 71.358 0.981 13.820 1.00 1.00 H new ATOM 0 HB3 ASP A 63 72.490 2.182 14.410 1.00 1.00 H new ATOM 927 N ILE A 64 69.383 2.750 11.725 1.00 1.00 N ATOM 928 CA ILE A 64 68.209 2.339 10.907 1.00 1.00 C ATOM 929 C ILE A 64 67.047 3.287 11.174 1.00 1.00 C ATOM 930 O ILE A 64 66.103 2.958 11.862 1.00 1.00 O ATOM 931 CB ILE A 64 67.807 0.901 11.249 1.00 1.00 C ATOM 932 CG1 ILE A 64 66.396 0.629 10.723 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.829 0.711 12.767 1.00 1.00 C ATOM 934 CD1 ILE A 64 66.276 -0.843 10.321 1.00 1.00 C ATOM 0 H ILE A 64 69.213 3.522 12.370 1.00 1.00 H new ATOM 0 HA ILE A 64 68.473 2.384 9.850 1.00 1.00 H new ATOM 0 HB ILE A 64 68.509 0.208 10.786 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.658 0.869 11.489 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.186 1.269 9.866 1.00 1.00 H new ATOM 0 HG21 ILE A 64 67.543 -0.312 13.010 1.00 1.00 H new ATOM 0 HG22 ILE A 64 68.833 0.906 13.144 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.127 1.404 13.231 1.00 1.00 H new ATOM 0 HD11 ILE A 64 65.271 -1.037 9.946 1.00 1.00 H new ATOM 0 HD12 ILE A 64 67.004 -1.068 9.541 1.00 1.00 H new ATOM 0 HD13 ILE A 64 66.468 -1.474 11.189 1.00 1.00 H new ATOM 946 N THR A 65 67.099 4.461 10.618 1.00 1.00 N ATOM 947 CA THR A 65 65.983 5.414 10.827 1.00 1.00 C ATOM 948 C THR A 65 64.725 4.804 10.213 1.00 1.00 C ATOM 949 O THR A 65 63.616 5.116 10.598 1.00 1.00 O ATOM 950 CB THR A 65 66.304 6.747 10.145 1.00 1.00 C ATOM 951 OG1 THR A 65 67.426 7.343 10.780 1.00 1.00 O ATOM 952 CG2 THR A 65 65.098 7.681 10.253 1.00 1.00 C ATOM 0 H THR A 65 67.862 4.800 10.031 1.00 1.00 H new ATOM 0 HA THR A 65 65.834 5.599 11.891 1.00 1.00 H new ATOM 0 HB THR A 65 66.531 6.572 9.093 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.220 8.275 11.001 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.328 8.629 9.767 1.00 1.00 H new ATOM 0 HG22 THR A 65 64.238 7.222 9.765 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.868 7.858 11.304 1.00 1.00 H new ATOM 960 N VAL A 66 64.899 3.919 9.263 1.00 1.00 N ATOM 961 CA VAL A 66 63.724 3.267 8.620 1.00 1.00 C ATOM 962 C VAL A 66 64.096 1.844 8.180 1.00 1.00 C ATOM 963 O VAL A 66 63.760 0.879 8.836 1.00 1.00 O ATOM 964 CB VAL A 66 63.272 4.085 7.400 1.00 1.00 C ATOM 965 CG1 VAL A 66 61.786 3.832 7.137 1.00 1.00 C ATOM 966 CG2 VAL A 66 63.493 5.574 7.676 1.00 1.00 C ATOM 0 H VAL A 66 65.807 3.621 8.907 1.00 1.00 H new ATOM 0 HA VAL A 66 62.907 3.219 9.340 1.00 1.00 H new ATOM 0 HB VAL A 66 63.852 3.785 6.527 1.00 1.00 H new ATOM 0 HG11 VAL A 66 61.466 4.412 6.272 1.00 1.00 H new ATOM 0 HG12 VAL A 66 61.626 2.772 6.942 1.00 1.00 H new ATOM 0 HG13 VAL A 66 61.206 4.132 8.010 1.00 1.00 H new ATOM 0 HG21 VAL A 66 63.173 6.156 6.812 1.00 1.00 H new ATOM 0 HG22 VAL A 66 62.913 5.872 8.549 1.00 1.00 H new ATOM 0 HG23 VAL A 66 64.551 5.756 7.864 1.00 1.00 H new ATOM 976 N ILE A 67 64.779 1.705 7.071 1.00 1.00 N ATOM 977 CA ILE A 67 65.161 0.344 6.588 1.00 1.00 C ATOM 978 C ILE A 67 66.607 0.344 6.090 1.00 1.00 C ATOM 979 O ILE A 67 66.881 0.704 4.962 1.00 1.00 O ATOM 980 CB ILE A 67 64.240 -0.070 5.440 1.00 1.00 C ATOM 981 CG1 ILE A 67 62.784 0.170 5.844 1.00 1.00 C ATOM 982 CG2 ILE A 67 64.444 -1.554 5.131 1.00 1.00 C ATOM 983 CD1 ILE A 67 61.859 -0.276 4.710 1.00 1.00 C ATOM 0 H ILE A 67 65.088 2.476 6.480 1.00 1.00 H new ATOM 0 HA ILE A 67 65.065 -0.359 7.415 1.00 1.00 H new ATOM 0 HB ILE A 67 64.475 0.521 4.555 1.00 1.00 H new ATOM 0 HG12 ILE A 67 62.553 -0.382 6.755 1.00 1.00 H new ATOM 0 HG13 ILE A 67 62.626 1.226 6.063 1.00 1.00 H new ATOM 0 HG21 ILE A 67 63.787 -1.849 4.313 1.00 1.00 H new ATOM 0 HG22 ILE A 67 65.481 -1.727 4.844 1.00 1.00 H new ATOM 0 HG23 ILE A 67 64.209 -2.146 6.016 1.00 1.00 H new ATOM 0 HD11 ILE A 67 60.822 -0.105 4.998 1.00 1.00 H new ATOM 0 HD12 ILE A 67 62.085 0.296 3.810 1.00 1.00 H new ATOM 0 HD13 ILE A 67 62.011 -1.337 4.513 1.00 1.00 H new ATOM 995 N CYS A 68 67.531 -0.074 6.905 1.00 1.00 N ATOM 996 CA CYS A 68 68.953 -0.116 6.459 1.00 1.00 C ATOM 997 C CYS A 68 69.259 -1.511 5.900 1.00 1.00 C ATOM 998 O CYS A 68 68.579 -2.470 6.207 1.00 1.00 O ATOM 999 CB CYS A 68 69.866 0.184 7.651 1.00 1.00 C ATOM 1000 SG CYS A 68 69.916 1.970 7.938 1.00 1.00 S ATOM 0 H CYS A 68 67.366 -0.389 7.861 1.00 1.00 H new ATOM 0 HA CYS A 68 69.125 0.630 5.683 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.500 -0.328 8.541 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.870 -0.192 7.457 1.00 1.00 H new ATOM 0 HG CYS A 68 70.494 2.210 9.077 1.00 1.00 H new ATOM 1005 N PRO A 69 70.263 -1.628 5.064 1.00 1.00 N ATOM 1006 CA PRO A 69 70.652 -2.917 4.431 1.00 1.00 C ATOM 1007 C PRO A 69 70.366 -4.138 5.312 1.00 1.00 C ATOM 1008 O PRO A 69 69.741 -5.086 4.879 1.00 1.00 O ATOM 1009 CB PRO A 69 72.148 -2.736 4.206 1.00 1.00 C ATOM 1010 CG PRO A 69 72.310 -1.277 3.921 1.00 1.00 C ATOM 1011 CD PRO A 69 71.159 -0.545 4.627 1.00 1.00 C ATOM 0 HA PRO A 69 70.083 -3.118 3.523 1.00 1.00 H new ATOM 0 HB2 PRO A 69 72.720 -3.035 5.084 1.00 1.00 H new ATOM 0 HB3 PRO A 69 72.501 -3.345 3.373 1.00 1.00 H new ATOM 0 HG2 PRO A 69 73.273 -0.919 4.284 1.00 1.00 H new ATOM 0 HG3 PRO A 69 72.284 -1.090 2.848 1.00 1.00 H new ATOM 0 HD2 PRO A 69 71.518 0.042 5.473 1.00 1.00 H new ATOM 0 HD3 PRO A 69 70.652 0.145 3.953 1.00 1.00 H new ATOM 1019 N TRP A 70 70.811 -4.134 6.537 1.00 1.00 N ATOM 1020 CA TRP A 70 70.547 -5.309 7.416 1.00 1.00 C ATOM 1021 C TRP A 70 69.058 -5.351 7.772 1.00 1.00 C ATOM 1022 O TRP A 70 68.682 -5.697 8.874 1.00 1.00 O ATOM 1023 CB TRP A 70 71.387 -5.203 8.693 1.00 1.00 C ATOM 1024 CG TRP A 70 71.447 -3.776 9.135 1.00 1.00 C ATOM 1025 CD1 TRP A 70 70.373 -3.011 9.437 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.619 -2.931 9.328 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.809 -1.752 9.804 1.00 1.00 N ATOM 1028 CE2 TRP A 70 72.185 -1.651 9.753 1.00 1.00 C ATOM 1029 CE3 TRP A 70 73.999 -3.147 9.178 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 73.093 -0.623 10.019 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 74.913 -2.117 9.445 1.00 1.00 C ATOM 1032 CH2 TRP A 70 74.463 -0.858 9.864 1.00 1.00 C ATOM 0 H TRP A 70 71.342 -3.376 6.966 1.00 1.00 H new ATOM 0 HA TRP A 70 70.819 -6.224 6.891 1.00 1.00 H new ATOM 0 HB2 TRP A 70 70.952 -5.820 9.479 1.00 1.00 H new ATOM 0 HB3 TRP A 70 72.393 -5.581 8.511 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.343 -3.332 9.398 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.189 -0.990 10.079 1.00 1.00 H new ATOM 0 HE3 TRP A 70 74.359 -4.113 8.855 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 72.740 0.345 10.342 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 75.972 -2.296 9.327 1.00 1.00 H new ATOM 0 HH2 TRP A 70 75.173 -0.070 10.067 1.00 1.00 H new ATOM 1043 N GLU A 71 68.208 -5.001 6.843 1.00 1.00 N ATOM 1044 CA GLU A 71 66.744 -5.021 7.120 1.00 1.00 C ATOM 1045 C GLU A 71 65.979 -4.974 5.794 1.00 1.00 C ATOM 1046 O GLU A 71 64.884 -5.488 5.679 1.00 1.00 O ATOM 1047 CB GLU A 71 66.372 -3.802 7.979 1.00 1.00 C ATOM 1048 CG GLU A 71 65.949 -4.269 9.373 1.00 1.00 C ATOM 1049 CD GLU A 71 64.566 -4.918 9.297 1.00 1.00 C ATOM 1050 OE1 GLU A 71 63.589 -4.188 9.332 1.00 1.00 O ATOM 1051 OE2 GLU A 71 64.508 -6.133 9.206 1.00 1.00 O ATOM 0 H GLU A 71 68.466 -4.702 5.903 1.00 1.00 H new ATOM 0 HA GLU A 71 66.482 -5.933 7.657 1.00 1.00 H new ATOM 0 HB2 GLU A 71 67.222 -3.124 8.054 1.00 1.00 H new ATOM 0 HB3 GLU A 71 65.561 -3.246 7.508 1.00 1.00 H new ATOM 0 HG2 GLU A 71 66.675 -4.981 9.765 1.00 1.00 H new ATOM 0 HG3 GLU A 71 65.928 -3.423 10.060 1.00 1.00 H new ATOM 1058 N ALA A 72 66.546 -4.360 4.791 1.00 1.00 N ATOM 1059 CA ALA A 72 65.850 -4.280 3.476 1.00 1.00 C ATOM 1060 C ALA A 72 65.947 -5.631 2.766 1.00 1.00 C ATOM 1061 O ALA A 72 65.261 -6.574 3.108 1.00 1.00 O ATOM 1062 CB ALA A 72 66.512 -3.202 2.613 1.00 1.00 C ATOM 0 H ALA A 72 67.461 -3.911 4.826 1.00 1.00 H new ATOM 0 HA ALA A 72 64.802 -4.026 3.634 1.00 1.00 H new ATOM 0 HB1 ALA A 72 66.003 -3.143 1.651 1.00 1.00 H new ATOM 0 HB2 ALA A 72 66.445 -2.239 3.119 1.00 1.00 H new ATOM 0 HB3 ALA A 72 67.560 -3.456 2.454 1.00 1.00 H new ATOM 1068 N CYS A 73 66.792 -5.731 1.778 1.00 1.00 N ATOM 1069 CA CYS A 73 66.934 -7.020 1.044 1.00 1.00 C ATOM 1070 C CYS A 73 67.617 -8.049 1.948 1.00 1.00 C ATOM 1071 O CYS A 73 67.013 -9.011 2.378 1.00 1.00 O ATOM 1072 CB CYS A 73 67.780 -6.797 -0.214 1.00 1.00 C ATOM 1073 SG CYS A 73 67.608 -5.079 -0.758 1.00 1.00 S ATOM 0 H CYS A 73 67.391 -4.975 1.447 1.00 1.00 H new ATOM 0 HA CYS A 73 65.949 -7.389 0.758 1.00 1.00 H new ATOM 0 HB2 CYS A 73 68.826 -7.021 -0.006 1.00 1.00 H new ATOM 0 HB3 CYS A 73 67.460 -7.474 -1.006 1.00 1.00 H new ATOM 0 HG CYS A 73 68.327 -4.887 -1.824 1.00 1.00 H new ATOM 1078 N ASN A 74 68.873 -7.851 2.240 1.00 1.00 N ATOM 1079 CA ASN A 74 69.597 -8.814 3.116 1.00 1.00 C ATOM 1080 C ASN A 74 71.056 -8.368 3.255 1.00 1.00 C ATOM 1081 O ASN A 74 71.450 -7.335 2.751 1.00 1.00 O ATOM 1082 CB ASN A 74 69.535 -10.217 2.494 1.00 1.00 C ATOM 1083 CG ASN A 74 68.453 -11.040 3.196 1.00 1.00 C ATOM 1084 OD1 ASN A 74 67.605 -11.625 2.552 1.00 1.00 O ATOM 1085 ND2 ASN A 74 68.445 -11.109 4.499 1.00 1.00 N ATOM 0 H ASN A 74 69.430 -7.063 1.909 1.00 1.00 H new ATOM 0 HA ASN A 74 69.132 -8.840 4.101 1.00 1.00 H new ATOM 0 HB2 ASN A 74 69.317 -10.144 1.428 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.502 -10.711 2.589 1.00 1.00 H new ATOM 0 HD21 ASN A 74 67.727 -11.654 4.976 1.00 1.00 H new ATOM 0 HD22 ASN A 74 69.157 -10.618 5.040 1.00 1.00 H new ATOM 1092 N HIS A 75 71.858 -9.138 3.938 1.00 1.00 N ATOM 1093 CA HIS A 75 73.288 -8.758 4.112 1.00 1.00 C ATOM 1094 C HIS A 75 74.085 -9.174 2.874 1.00 1.00 C ATOM 1095 O HIS A 75 75.082 -9.860 2.971 1.00 1.00 O ATOM 1096 CB HIS A 75 73.856 -9.464 5.345 1.00 1.00 C ATOM 1097 CG HIS A 75 73.543 -10.933 5.270 1.00 1.00 C ATOM 1098 ND1 HIS A 75 74.395 -11.840 4.657 1.00 1.00 N ATOM 1099 CD2 HIS A 75 72.476 -11.669 5.726 1.00 1.00 C ATOM 1100 CE1 HIS A 75 73.834 -13.058 4.759 1.00 1.00 C ATOM 1101 NE2 HIS A 75 72.665 -13.009 5.401 1.00 1.00 N ATOM 0 H HIS A 75 71.585 -10.014 4.383 1.00 1.00 H new ATOM 0 HA HIS A 75 73.362 -7.678 4.243 1.00 1.00 H new ATOM 0 HB2 HIS A 75 74.934 -9.313 5.399 1.00 1.00 H new ATOM 0 HB3 HIS A 75 73.428 -9.036 6.252 1.00 1.00 H new ATOM 0 HD1 HIS A 75 75.286 -11.623 4.210 1.00 1.00 H new ATOM 0 HD2 HIS A 75 71.623 -11.270 6.255 1.00 1.00 H new ATOM 0 HE1 HIS A 75 74.275 -13.964 4.370 1.00 1.00 H new ATOM 1110 N CYS A 76 73.650 -8.759 1.710 1.00 1.00 N ATOM 1111 CA CYS A 76 74.372 -9.121 0.454 1.00 1.00 C ATOM 1112 C CYS A 76 74.937 -10.538 0.571 1.00 1.00 C ATOM 1113 O CYS A 76 76.056 -10.736 1.002 1.00 1.00 O ATOM 1114 CB CYS A 76 75.517 -8.133 0.217 1.00 1.00 C ATOM 1115 SG CYS A 76 76.412 -7.860 1.766 1.00 1.00 S ATOM 0 H CYS A 76 72.820 -8.181 1.577 1.00 1.00 H new ATOM 0 HA CYS A 76 73.676 -9.079 -0.384 1.00 1.00 H new ATOM 0 HB2 CYS A 76 76.195 -8.522 -0.543 1.00 1.00 H new ATOM 0 HB3 CYS A 76 75.124 -7.188 -0.159 1.00 1.00 H new ATOM 0 HG CYS A 76 76.335 -8.927 2.505 1.00 1.00 H new ATOM 1120 N GLU A 77 74.177 -11.527 0.190 1.00 1.00 N ATOM 1121 CA GLU A 77 74.679 -12.926 0.281 1.00 1.00 C ATOM 1122 C GLU A 77 75.902 -13.080 -0.627 1.00 1.00 C ATOM 1123 O GLU A 77 76.578 -12.120 -0.941 1.00 1.00 O ATOM 1124 CB GLU A 77 73.575 -13.894 -0.163 1.00 1.00 C ATOM 1125 CG GLU A 77 73.689 -15.198 0.629 1.00 1.00 C ATOM 1126 CD GLU A 77 72.770 -16.253 0.011 1.00 1.00 C ATOM 1127 OE1 GLU A 77 71.566 -16.120 0.156 1.00 1.00 O ATOM 1128 OE2 GLU A 77 73.286 -17.177 -0.597 1.00 1.00 O ATOM 0 H GLU A 77 73.232 -11.427 -0.180 1.00 1.00 H new ATOM 0 HA GLU A 77 74.960 -13.153 1.309 1.00 1.00 H new ATOM 0 HB2 GLU A 77 72.596 -13.443 -0.002 1.00 1.00 H new ATOM 0 HB3 GLU A 77 73.662 -14.096 -1.231 1.00 1.00 H new ATOM 0 HG2 GLU A 77 74.720 -15.550 0.623 1.00 1.00 H new ATOM 0 HG3 GLU A 77 73.416 -15.028 1.671 1.00 1.00 H new ATOM 1135 N LEU A 78 76.190 -14.280 -1.053 1.00 1.00 N ATOM 1136 CA LEU A 78 77.367 -14.499 -1.943 1.00 1.00 C ATOM 1137 C LEU A 78 76.887 -14.572 -3.395 1.00 1.00 C ATOM 1138 O LEU A 78 76.101 -15.426 -3.755 1.00 1.00 O ATOM 1139 CB LEU A 78 78.062 -15.817 -1.564 1.00 1.00 C ATOM 1140 CG LEU A 78 79.033 -15.576 -0.407 1.00 1.00 C ATOM 1141 CD1 LEU A 78 80.324 -14.955 -0.943 1.00 1.00 C ATOM 1142 CD2 LEU A 78 78.392 -14.622 0.604 1.00 1.00 C ATOM 0 H LEU A 78 75.660 -15.120 -0.823 1.00 1.00 H new ATOM 0 HA LEU A 78 78.073 -13.676 -1.829 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.319 -16.562 -1.278 1.00 1.00 H new ATOM 0 HB3 LEU A 78 78.599 -16.216 -2.424 1.00 1.00 H new ATOM 0 HG LEU A 78 79.261 -16.525 0.079 1.00 1.00 H new ATOM 0 HD11 LEU A 78 81.015 -14.784 -0.118 1.00 1.00 H new ATOM 0 HD12 LEU A 78 80.781 -15.632 -1.665 1.00 1.00 H new ATOM 0 HD13 LEU A 78 80.097 -14.006 -1.429 1.00 1.00 H new ATOM 0 HD21 LEU A 78 79.083 -14.449 1.429 1.00 1.00 H new ATOM 0 HD22 LEU A 78 78.165 -13.674 0.116 1.00 1.00 H new ATOM 0 HD23 LEU A 78 77.472 -15.063 0.987 1.00 1.00 H new