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 Set 1.1: A 62 THR OG1 : rot 180:sc= 0.0501! USER MOD Set 1.2: A 65 THR OG1 : rot -140:sc= -0.953 USER MOD Single : A 60 CYS SG : rot 71:sc= 0.0482 USER MOD Single : A 68 CYS SG : rot 147:sc= 0.131 USER MOD Single : A 73 CYS SG : rot 61:sc= 1.06 USER MOD Single : A 74 ASN : amide:sc= -2.09! C(o=-2.1!,f=-3.4!) USER MOD Single : A 75 HIS : no HE2:sc= -11.4! C(o=-11!,f=-16!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 77.261 9.038 11.125 1.00 1.00 N ATOM 878 CA GLY A 59 77.345 9.621 9.754 1.00 1.00 C ATOM 879 C GLY A 59 76.175 9.111 8.910 1.00 1.00 C ATOM 880 O GLY A 59 75.321 9.869 8.495 1.00 1.00 O ATOM 0 HA2 GLY A 59 77.321 10.709 9.808 1.00 1.00 H new ATOM 0 HA3 GLY A 59 78.291 9.346 9.288 1.00 1.00 H new ATOM 884 N CYS A 60 76.134 7.830 8.651 1.00 1.00 N ATOM 885 CA CYS A 60 75.024 7.262 7.831 1.00 1.00 C ATOM 886 C CYS A 60 74.029 6.546 8.749 1.00 1.00 C ATOM 887 O CYS A 60 73.844 6.920 9.890 1.00 1.00 O ATOM 888 CB CYS A 60 75.601 6.268 6.814 1.00 1.00 C ATOM 889 SG CYS A 60 77.385 6.533 6.658 1.00 1.00 S ATOM 0 H CYS A 60 76.824 7.151 8.973 1.00 1.00 H new ATOM 0 HA CYS A 60 74.511 8.064 7.300 1.00 1.00 H new ATOM 0 HB2 CYS A 60 75.401 5.246 7.135 1.00 1.00 H new ATOM 0 HB3 CYS A 60 75.117 6.399 5.846 1.00 1.00 H new ATOM 0 HG CYS A 60 77.980 6.131 7.742 1.00 1.00 H new ATOM 894 N GLY A 61 73.387 5.519 8.263 1.00 1.00 N ATOM 895 CA GLY A 61 72.408 4.784 9.113 1.00 1.00 C ATOM 896 C GLY A 61 71.693 3.729 8.275 1.00 1.00 C ATOM 897 O GLY A 61 72.069 2.573 8.262 1.00 1.00 O ATOM 0 H GLY A 61 73.498 5.158 7.316 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.921 4.311 9.950 1.00 1.00 H new ATOM 0 HA3 GLY A 61 71.683 5.480 9.535 1.00 1.00 H new ATOM 901 N THR A 62 70.658 4.116 7.577 1.00 1.00 N ATOM 902 CA THR A 62 69.913 3.132 6.742 1.00 1.00 C ATOM 903 C THR A 62 69.576 3.750 5.386 1.00 1.00 C ATOM 904 O THR A 62 70.448 4.133 4.632 1.00 1.00 O ATOM 905 CB THR A 62 68.618 2.734 7.454 1.00 1.00 C ATOM 906 OG1 THR A 62 67.742 3.851 7.498 1.00 1.00 O ATOM 907 CG2 THR A 62 68.936 2.276 8.878 1.00 1.00 C ATOM 0 H THR A 62 70.298 5.070 7.550 1.00 1.00 H new ATOM 0 HA THR A 62 70.535 2.249 6.591 1.00 1.00 H new ATOM 0 HB THR A 62 68.140 1.918 6.911 1.00 1.00 H new ATOM 0 HG1 THR A 62 66.911 3.598 7.952 1.00 1.00 H new ATOM 0 HG21 THR A 62 68.013 1.993 9.384 1.00 1.00 H new ATOM 0 HG22 THR A 62 69.608 1.419 8.843 1.00 1.00 H new ATOM 0 HG23 THR A 62 69.414 3.090 9.424 1.00 1.00 H new ATOM 915 N ASP A 63 68.316 3.846 5.070 1.00 1.00 N ATOM 916 CA ASP A 63 67.919 4.435 3.761 1.00 1.00 C ATOM 917 C ASP A 63 68.567 5.810 3.619 1.00 1.00 C ATOM 918 O ASP A 63 69.117 6.149 2.590 1.00 1.00 O ATOM 919 CB ASP A 63 66.396 4.577 3.703 1.00 1.00 C ATOM 920 CG ASP A 63 65.744 3.303 4.243 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.439 2.306 4.353 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.560 3.345 4.536 1.00 1.00 O ATOM 0 H ASP A 63 67.543 3.542 5.662 1.00 1.00 H new ATOM 0 HA ASP A 63 68.249 3.786 2.949 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.078 5.438 4.290 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.076 4.755 2.677 1.00 1.00 H new ATOM 927 N ILE A 64 68.510 6.601 4.652 1.00 1.00 N ATOM 928 CA ILE A 64 69.125 7.953 4.596 1.00 1.00 C ATOM 929 C ILE A 64 69.020 8.602 5.974 1.00 1.00 C ATOM 930 O ILE A 64 68.620 9.740 6.106 1.00 1.00 O ATOM 931 CB ILE A 64 68.396 8.810 3.552 1.00 1.00 C ATOM 932 CG1 ILE A 64 68.895 10.254 3.642 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.891 8.774 3.822 1.00 1.00 C ATOM 934 CD1 ILE A 64 68.895 10.882 2.247 1.00 1.00 C ATOM 0 H ILE A 64 68.061 6.367 5.537 1.00 1.00 H new ATOM 0 HA ILE A 64 70.174 7.872 4.311 1.00 1.00 H new ATOM 0 HB ILE A 64 68.595 8.416 2.555 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.256 10.830 4.312 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.900 10.277 4.063 1.00 1.00 H new ATOM 0 HG21 ILE A 64 66.374 9.383 3.080 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.535 7.746 3.760 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.691 9.168 4.818 1.00 1.00 H new ATOM 0 HD11 ILE A 64 69.250 11.910 2.311 1.00 1.00 H new ATOM 0 HD12 ILE A 64 69.552 10.311 1.591 1.00 1.00 H new ATOM 0 HD13 ILE A 64 67.882 10.872 1.844 1.00 1.00 H new ATOM 946 N THR A 65 69.381 7.889 7.012 1.00 1.00 N ATOM 947 CA THR A 65 69.303 8.489 8.377 1.00 1.00 C ATOM 948 C THR A 65 69.844 9.914 8.315 1.00 1.00 C ATOM 949 O THR A 65 69.546 10.747 9.147 1.00 1.00 O ATOM 950 CB THR A 65 70.156 7.678 9.349 1.00 1.00 C ATOM 951 OG1 THR A 65 69.632 6.362 9.450 1.00 1.00 O ATOM 952 CG2 THR A 65 70.138 8.344 10.726 1.00 1.00 C ATOM 0 H THR A 65 69.722 6.929 6.974 1.00 1.00 H new ATOM 0 HA THR A 65 68.268 8.488 8.718 1.00 1.00 H new ATOM 0 HB THR A 65 71.182 7.634 8.984 1.00 1.00 H new ATOM 0 HG1 THR A 65 69.676 6.063 10.382 1.00 1.00 H new ATOM 0 HG21 THR A 65 70.747 7.764 11.419 1.00 1.00 H new ATOM 0 HG22 THR A 65 70.540 9.354 10.647 1.00 1.00 H new ATOM 0 HG23 THR A 65 69.113 8.390 11.095 1.00 1.00 H new ATOM 960 N VAL A 66 70.635 10.192 7.317 1.00 1.00 N ATOM 961 CA VAL A 66 71.207 11.552 7.162 1.00 1.00 C ATOM 962 C VAL A 66 71.244 11.901 5.676 1.00 1.00 C ATOM 963 O VAL A 66 70.323 12.485 5.142 1.00 1.00 O ATOM 964 CB VAL A 66 72.628 11.577 7.733 1.00 1.00 C ATOM 965 CG1 VAL A 66 73.227 12.973 7.553 1.00 1.00 C ATOM 966 CG2 VAL A 66 72.584 11.230 9.223 1.00 1.00 C ATOM 0 H VAL A 66 70.911 9.525 6.596 1.00 1.00 H new ATOM 0 HA VAL A 66 70.595 12.278 7.698 1.00 1.00 H new ATOM 0 HB VAL A 66 73.244 10.847 7.207 1.00 1.00 H new ATOM 0 HG11 VAL A 66 74.238 12.990 7.960 1.00 1.00 H new ATOM 0 HG12 VAL A 66 73.258 13.222 6.492 1.00 1.00 H new ATOM 0 HG13 VAL A 66 72.612 13.703 8.079 1.00 1.00 H new ATOM 0 HG21 VAL A 66 73.595 11.247 9.631 1.00 1.00 H new ATOM 0 HG22 VAL A 66 71.968 11.960 9.749 1.00 1.00 H new ATOM 0 HG23 VAL A 66 72.158 10.235 9.352 1.00 1.00 H new ATOM 976 N ILE A 67 72.301 11.537 5.003 1.00 1.00 N ATOM 977 CA ILE A 67 72.407 11.835 3.545 1.00 1.00 C ATOM 978 C ILE A 67 72.981 10.622 2.812 1.00 1.00 C ATOM 979 O ILE A 67 74.181 10.472 2.700 1.00 1.00 O ATOM 980 CB ILE A 67 73.328 13.042 3.333 1.00 1.00 C ATOM 981 CG1 ILE A 67 72.627 14.309 3.827 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.648 13.186 1.844 1.00 1.00 C ATOM 983 CD1 ILE A 67 71.354 14.540 3.011 1.00 1.00 C ATOM 0 H ILE A 67 73.100 11.044 5.402 1.00 1.00 H new ATOM 0 HA ILE A 67 71.416 12.060 3.151 1.00 1.00 H new ATOM 0 HB ILE A 67 74.253 12.895 3.891 1.00 1.00 H new ATOM 0 HG12 ILE A 67 72.381 14.212 4.884 1.00 1.00 H new ATOM 0 HG13 ILE A 67 73.293 15.166 3.732 1.00 1.00 H new ATOM 0 HG21 ILE A 67 74.303 14.044 1.694 1.00 1.00 H new ATOM 0 HG22 ILE A 67 74.146 12.283 1.490 1.00 1.00 H new ATOM 0 HG23 ILE A 67 72.723 13.333 1.286 1.00 1.00 H new ATOM 0 HD11 ILE A 67 70.855 15.443 3.363 1.00 1.00 H new ATOM 0 HD12 ILE A 67 71.612 14.655 1.958 1.00 1.00 H new ATOM 0 HD13 ILE A 67 70.686 13.687 3.129 1.00 1.00 H new ATOM 995 N CYS A 68 72.150 9.761 2.298 1.00 1.00 N ATOM 996 CA CYS A 68 72.685 8.581 1.562 1.00 1.00 C ATOM 997 C CYS A 68 73.035 9.007 0.129 1.00 1.00 C ATOM 998 O CYS A 68 72.179 9.435 -0.619 1.00 1.00 O ATOM 999 CB CYS A 68 71.634 7.464 1.540 1.00 1.00 C ATOM 1000 SG CYS A 68 72.237 6.052 2.499 1.00 1.00 S ATOM 0 H CYS A 68 71.133 9.820 2.354 1.00 1.00 H new ATOM 0 HA CYS A 68 73.580 8.207 2.059 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.694 7.826 1.957 1.00 1.00 H new ATOM 0 HB3 CYS A 68 71.432 7.160 0.513 1.00 1.00 H new ATOM 0 HG CYS A 68 71.234 5.460 3.077 1.00 1.00 H new ATOM 1005 N PRO A 69 74.293 8.921 -0.244 1.00 1.00 N ATOM 1006 CA PRO A 69 74.773 9.332 -1.602 1.00 1.00 C ATOM 1007 C PRO A 69 73.875 8.862 -2.755 1.00 1.00 C ATOM 1008 O PRO A 69 74.151 9.135 -3.907 1.00 1.00 O ATOM 1009 CB PRO A 69 76.149 8.672 -1.710 1.00 1.00 C ATOM 1010 CG PRO A 69 76.639 8.575 -0.303 1.00 1.00 C ATOM 1011 CD PRO A 69 75.401 8.422 0.588 1.00 1.00 C ATOM 0 HA PRO A 69 74.779 10.418 -1.693 1.00 1.00 H new ATOM 0 HB2 PRO A 69 76.080 7.688 -2.173 1.00 1.00 H new ATOM 0 HB3 PRO A 69 76.825 9.267 -2.324 1.00 1.00 H new ATOM 0 HG2 PRO A 69 77.308 7.723 -0.185 1.00 1.00 H new ATOM 0 HG3 PRO A 69 77.205 9.465 -0.029 1.00 1.00 H new ATOM 0 HD2 PRO A 69 75.245 7.383 0.878 1.00 1.00 H new ATOM 0 HD3 PRO A 69 75.499 8.998 1.508 1.00 1.00 H new ATOM 1019 N TRP A 70 72.814 8.159 -2.477 1.00 1.00 N ATOM 1020 CA TRP A 70 71.940 7.690 -3.589 1.00 1.00 C ATOM 1021 C TRP A 70 71.154 8.871 -4.166 1.00 1.00 C ATOM 1022 O TRP A 70 70.830 8.897 -5.336 1.00 1.00 O ATOM 1023 CB TRP A 70 70.966 6.623 -3.082 1.00 1.00 C ATOM 1024 CG TRP A 70 70.363 5.906 -4.247 1.00 1.00 C ATOM 1025 CD1 TRP A 70 71.062 5.260 -5.208 1.00 1.00 C ATOM 1026 CD2 TRP A 70 68.955 5.752 -4.592 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.175 4.719 -6.120 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.865 4.993 -5.785 1.00 1.00 C ATOM 1029 CE3 TRP A 70 67.761 6.189 -3.993 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 67.631 4.682 -6.361 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.521 5.879 -4.569 1.00 1.00 C ATOM 1032 CH2 TRP A 70 66.454 5.127 -5.750 1.00 1.00 C ATOM 0 H TRP A 70 72.515 7.891 -1.539 1.00 1.00 H new ATOM 0 HA TRP A 70 72.566 7.257 -4.369 1.00 1.00 H new ATOM 0 HB2 TRP A 70 71.488 5.916 -2.437 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.183 7.086 -2.481 1.00 1.00 H new ATOM 0 HD1 TRP A 70 72.138 5.180 -5.255 1.00 1.00 H new ATOM 0 HE1 TRP A 70 70.455 4.182 -6.941 1.00 1.00 H new ATOM 0 HE3 TRP A 70 67.799 6.768 -3.082 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 67.586 4.102 -7.271 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 65.611 6.222 -4.099 1.00 1.00 H new ATOM 0 HH2 TRP A 70 65.495 4.892 -6.188 1.00 1.00 H new ATOM 1043 N GLU A 71 70.848 9.854 -3.362 1.00 1.00 N ATOM 1044 CA GLU A 71 70.089 11.025 -3.887 1.00 1.00 C ATOM 1045 C GLU A 71 71.022 11.888 -4.739 1.00 1.00 C ATOM 1046 O GLU A 71 70.588 12.610 -5.615 1.00 1.00 O ATOM 1047 CB GLU A 71 69.549 11.859 -2.721 1.00 1.00 C ATOM 1048 CG GLU A 71 68.326 11.165 -2.118 1.00 1.00 C ATOM 1049 CD GLU A 71 67.697 12.069 -1.057 1.00 1.00 C ATOM 1050 OE1 GLU A 71 67.976 13.256 -1.077 1.00 1.00 O ATOM 1051 OE2 GLU A 71 66.946 11.558 -0.241 1.00 1.00 O ATOM 0 H GLU A 71 71.089 9.897 -2.372 1.00 1.00 H new ATOM 0 HA GLU A 71 69.254 10.673 -4.493 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.321 11.983 -1.961 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.280 12.857 -3.068 1.00 1.00 H new ATOM 0 HG2 GLU A 71 67.599 10.943 -2.899 1.00 1.00 H new ATOM 0 HG3 GLU A 71 68.617 10.213 -1.674 1.00 1.00 H new ATOM 1058 N ALA A 72 72.301 11.819 -4.488 1.00 1.00 N ATOM 1059 CA ALA A 72 73.261 12.637 -5.280 1.00 1.00 C ATOM 1060 C ALA A 72 73.484 11.992 -6.651 1.00 1.00 C ATOM 1061 O ALA A 72 73.061 12.508 -7.666 1.00 1.00 O ATOM 1062 CB ALA A 72 74.596 12.722 -4.536 1.00 1.00 C ATOM 0 H ALA A 72 72.722 11.231 -3.768 1.00 1.00 H new ATOM 0 HA ALA A 72 72.852 13.639 -5.414 1.00 1.00 H new ATOM 0 HB1 ALA A 72 75.298 13.321 -5.116 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.441 13.187 -3.562 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.001 11.719 -4.399 1.00 1.00 H new ATOM 1068 N CYS A 73 74.154 10.872 -6.689 1.00 1.00 N ATOM 1069 CA CYS A 73 74.411 10.202 -7.996 1.00 1.00 C ATOM 1070 C CYS A 73 73.163 9.429 -8.432 1.00 1.00 C ATOM 1071 O CYS A 73 72.704 9.557 -9.549 1.00 1.00 O ATOM 1072 CB CYS A 73 75.594 9.234 -7.855 1.00 1.00 C ATOM 1073 SG CYS A 73 76.289 9.372 -6.190 1.00 1.00 S ATOM 0 H CYS A 73 74.534 10.393 -5.873 1.00 1.00 H new ATOM 0 HA CYS A 73 74.649 10.955 -8.747 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.265 8.211 -8.040 1.00 1.00 H new ATOM 0 HB3 CYS A 73 76.356 9.463 -8.599 1.00 1.00 H new ATOM 0 HG CYS A 73 75.382 9.057 -5.314 1.00 1.00 H new ATOM 1078 N ASN A 74 72.616 8.622 -7.564 1.00 1.00 N ATOM 1079 CA ASN A 74 71.403 7.834 -7.933 1.00 1.00 C ATOM 1080 C ASN A 74 71.775 6.808 -9.007 1.00 1.00 C ATOM 1081 O ASN A 74 72.936 6.561 -9.259 1.00 1.00 O ATOM 1082 CB ASN A 74 70.317 8.774 -8.471 1.00 1.00 C ATOM 1083 CG ASN A 74 68.946 8.113 -8.313 1.00 1.00 C ATOM 1084 OD1 ASN A 74 68.634 7.576 -7.269 1.00 1.00 O ATOM 1085 ND2 ASN A 74 68.108 8.130 -9.314 1.00 1.00 N ATOM 0 H ASN A 74 72.956 8.474 -6.614 1.00 1.00 H new ATOM 0 HA ASN A 74 71.022 7.318 -7.051 1.00 1.00 H new ATOM 0 HB2 ASN A 74 70.340 9.721 -7.931 1.00 1.00 H new ATOM 0 HB3 ASN A 74 70.505 9.001 -9.521 1.00 1.00 H new ATOM 0 HD21 ASN A 74 67.191 7.692 -9.219 1.00 1.00 H new ATOM 0 HD22 ASN A 74 68.370 8.581 -10.191 1.00 1.00 H new ATOM 1092 N HIS A 75 70.797 6.214 -9.640 1.00 1.00 N ATOM 1093 CA HIS A 75 71.079 5.201 -10.703 1.00 1.00 C ATOM 1094 C HIS A 75 72.228 4.282 -10.269 1.00 1.00 C ATOM 1095 O HIS A 75 73.384 4.652 -10.305 1.00 1.00 O ATOM 1096 CB HIS A 75 71.447 5.916 -12.007 1.00 1.00 C ATOM 1097 CG HIS A 75 72.770 6.613 -11.844 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.879 7.861 -11.251 1.00 1.00 N ATOM 1099 CD2 HIS A 75 74.048 6.248 -12.191 1.00 1.00 C ATOM 1100 CE1 HIS A 75 74.180 8.203 -11.257 1.00 1.00 C ATOM 1101 NE2 HIS A 75 74.934 7.255 -11.819 1.00 1.00 N ATOM 0 H HIS A 75 69.807 6.388 -9.465 1.00 1.00 H new ATOM 0 HA HIS A 75 70.188 4.594 -10.862 1.00 1.00 H new ATOM 0 HB2 HIS A 75 71.501 5.197 -12.825 1.00 1.00 H new ATOM 0 HB3 HIS A 75 70.674 6.638 -12.268 1.00 1.00 H new ATOM 0 HD1 HIS A 75 72.111 8.419 -10.878 1.00 1.00 H new ATOM 0 HD2 HIS A 75 74.323 5.323 -12.677 1.00 1.00 H new ATOM 0 HE1 HIS A 75 74.566 9.129 -10.857 1.00 1.00 H new ATOM 1110 N CYS A 76 71.915 3.082 -9.856 1.00 1.00 N ATOM 1111 CA CYS A 76 72.980 2.137 -9.413 1.00 1.00 C ATOM 1112 C CYS A 76 73.110 0.994 -10.424 1.00 1.00 C ATOM 1113 O CYS A 76 73.118 -0.166 -10.063 1.00 1.00 O ATOM 1114 CB CYS A 76 72.610 1.563 -8.044 1.00 1.00 C ATOM 1115 SG CYS A 76 74.115 1.059 -7.175 1.00 1.00 S ATOM 0 H CYS A 76 70.964 2.715 -9.807 1.00 1.00 H new ATOM 0 HA CYS A 76 73.929 2.668 -9.345 1.00 1.00 H new ATOM 0 HB2 CYS A 76 72.072 2.308 -7.459 1.00 1.00 H new ATOM 0 HB3 CYS A 76 71.943 0.709 -8.164 1.00 1.00 H new ATOM 0 HG CYS A 76 73.802 0.573 -6.011 1.00 1.00 H new ATOM 1120 N GLU A 77 73.219 1.306 -11.687 1.00 1.00 N ATOM 1121 CA GLU A 77 73.355 0.222 -12.702 1.00 1.00 C ATOM 1122 C GLU A 77 74.754 -0.391 -12.602 1.00 1.00 C ATOM 1123 O GLU A 77 75.040 -1.164 -11.708 1.00 1.00 O ATOM 1124 CB GLU A 77 73.139 0.791 -14.113 1.00 1.00 C ATOM 1125 CG GLU A 77 73.699 2.213 -14.188 1.00 1.00 C ATOM 1126 CD GLU A 77 72.554 3.220 -14.064 1.00 1.00 C ATOM 1127 OE1 GLU A 77 71.581 2.902 -13.400 1.00 1.00 O ATOM 1128 OE2 GLU A 77 72.670 4.292 -14.634 1.00 1.00 O ATOM 0 H GLU A 77 73.220 2.256 -12.058 1.00 1.00 H new ATOM 0 HA GLU A 77 72.604 -0.545 -12.512 1.00 1.00 H new ATOM 0 HB2 GLU A 77 73.631 0.157 -14.850 1.00 1.00 H new ATOM 0 HB3 GLU A 77 72.076 0.795 -14.355 1.00 1.00 H new ATOM 0 HG2 GLU A 77 74.425 2.372 -13.391 1.00 1.00 H new ATOM 0 HG3 GLU A 77 74.225 2.359 -15.132 1.00 1.00 H new ATOM 1135 N LEU A 78 75.629 -0.056 -13.513 1.00 1.00 N ATOM 1136 CA LEU A 78 77.008 -0.622 -13.471 1.00 1.00 C ATOM 1137 C LEU A 78 76.925 -2.134 -13.241 1.00 1.00 C ATOM 1138 O LEU A 78 76.308 -2.852 -14.002 1.00 1.00 O ATOM 1139 CB LEU A 78 77.800 0.035 -12.334 1.00 1.00 C ATOM 1140 CG LEU A 78 78.271 1.422 -12.775 1.00 1.00 C ATOM 1141 CD1 LEU A 78 77.057 2.324 -13.008 1.00 1.00 C ATOM 1142 CD2 LEU A 78 79.154 2.030 -11.684 1.00 1.00 C ATOM 0 H LEU A 78 75.448 0.586 -14.285 1.00 1.00 H new ATOM 0 HA LEU A 78 77.514 -0.426 -14.416 1.00 1.00 H new ATOM 0 HB2 LEU A 78 77.177 0.117 -11.443 1.00 1.00 H new ATOM 0 HB3 LEU A 78 78.657 -0.584 -12.068 1.00 1.00 H new ATOM 0 HG LEU A 78 78.841 1.335 -13.700 1.00 1.00 H new ATOM 0 HD11 LEU A 78 77.393 3.312 -13.322 1.00 1.00 H new ATOM 0 HD12 LEU A 78 76.426 1.891 -13.784 1.00 1.00 H new ATOM 0 HD13 LEU A 78 76.486 2.412 -12.084 1.00 1.00 H new ATOM 0 HD21 LEU A 78 79.490 3.018 -11.997 1.00 1.00 H new ATOM 0 HD22 LEU A 78 78.583 2.117 -10.760 1.00 1.00 H new ATOM 0 HD23 LEU A 78 80.019 1.388 -11.517 1.00 1.00 H new