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= -1.19! USER MOD Single : A 65 THR OG1 : rot -60:sc= 1.15 USER MOD Single : A 68 CYS SG : rot 180:sc= -0.603 USER MOD Single : A 73 CYS SG : rot 36:sc= 1.16 USER MOD Single : A 74 ASN : amide:sc= -2.36! C(o=-2.4!,f=-3.5!) USER MOD Single : A 75 HIS : no HD1:sc= -6.57! C(o=-6.6!,f=-11!) USER MOD Single : A 76 CYS SG : rot -29:sc= 0.355 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 65.438 -7.163 5.019 1.00 1.00 N ATOM 878 CA GLY A 59 64.826 -6.072 4.213 1.00 1.00 C ATOM 879 C GLY A 59 65.068 -6.328 2.725 1.00 1.00 C ATOM 880 O GLY A 59 64.709 -5.528 1.885 1.00 1.00 O ATOM 0 HA2 GLY A 59 63.756 -6.017 4.412 1.00 1.00 H new ATOM 0 HA3 GLY A 59 65.254 -5.111 4.500 1.00 1.00 H new ATOM 884 N CYS A 60 65.672 -7.436 2.390 1.00 1.00 N ATOM 885 CA CYS A 60 65.933 -7.735 0.953 1.00 1.00 C ATOM 886 C CYS A 60 64.602 -7.836 0.204 1.00 1.00 C ATOM 887 O CYS A 60 64.167 -8.907 -0.170 1.00 1.00 O ATOM 888 CB CYS A 60 66.696 -9.058 0.837 1.00 1.00 C ATOM 889 SG CYS A 60 67.670 -9.061 -0.689 1.00 1.00 S ATOM 0 H CYS A 60 65.995 -8.145 3.048 1.00 1.00 H new ATOM 0 HA CYS A 60 66.532 -6.936 0.516 1.00 1.00 H new ATOM 0 HB2 CYS A 60 67.350 -9.190 1.699 1.00 1.00 H new ATOM 0 HB3 CYS A 60 65.997 -9.894 0.837 1.00 1.00 H new ATOM 0 HG CYS A 60 68.319 -10.183 -0.787 1.00 1.00 H new ATOM 894 N GLY A 61 63.954 -6.722 -0.017 1.00 1.00 N ATOM 895 CA GLY A 61 62.648 -6.734 -0.741 1.00 1.00 C ATOM 896 C GLY A 61 61.575 -6.068 0.123 1.00 1.00 C ATOM 897 O GLY A 61 60.403 -6.103 -0.195 1.00 1.00 O ATOM 0 H GLY A 61 64.275 -5.799 0.275 1.00 1.00 H new ATOM 0 HA2 GLY A 61 62.743 -6.208 -1.691 1.00 1.00 H new ATOM 0 HA3 GLY A 61 62.358 -7.759 -0.972 1.00 1.00 H new ATOM 901 N THR A 62 61.962 -5.463 1.215 1.00 1.00 N ATOM 902 CA THR A 62 60.957 -4.798 2.096 1.00 1.00 C ATOM 903 C THR A 62 61.570 -3.546 2.731 1.00 1.00 C ATOM 904 O THR A 62 61.231 -2.433 2.382 1.00 1.00 O ATOM 905 CB THR A 62 60.520 -5.771 3.199 1.00 1.00 C ATOM 906 OG1 THR A 62 61.440 -5.703 4.279 1.00 1.00 O ATOM 907 CG2 THR A 62 60.488 -7.195 2.642 1.00 1.00 C ATOM 0 H THR A 62 62.929 -5.401 1.535 1.00 1.00 H new ATOM 0 HA THR A 62 60.091 -4.510 1.500 1.00 1.00 H new ATOM 0 HB THR A 62 59.525 -5.499 3.551 1.00 1.00 H new ATOM 0 HG1 THR A 62 61.162 -6.323 4.985 1.00 1.00 H new ATOM 0 HG21 THR A 62 60.178 -7.886 3.426 1.00 1.00 H new ATOM 0 HG22 THR A 62 59.782 -7.246 1.813 1.00 1.00 H new ATOM 0 HG23 THR A 62 61.482 -7.470 2.289 1.00 1.00 H new ATOM 915 N ASP A 63 62.466 -3.719 3.665 1.00 1.00 N ATOM 916 CA ASP A 63 63.094 -2.539 4.325 1.00 1.00 C ATOM 917 C ASP A 63 64.026 -1.836 3.334 1.00 1.00 C ATOM 918 O ASP A 63 64.071 -0.624 3.261 1.00 1.00 O ATOM 919 CB ASP A 63 63.894 -3.006 5.551 1.00 1.00 C ATOM 920 CG ASP A 63 63.630 -2.060 6.724 1.00 1.00 C ATOM 921 OD1 ASP A 63 62.471 -1.855 7.045 1.00 1.00 O ATOM 922 OD2 ASP A 63 64.591 -1.557 7.282 1.00 1.00 O ATOM 0 H ASP A 63 62.790 -4.627 3.999 1.00 1.00 H new ATOM 0 HA ASP A 63 62.319 -1.842 4.645 1.00 1.00 H new ATOM 0 HB2 ASP A 63 63.608 -4.023 5.819 1.00 1.00 H new ATOM 0 HB3 ASP A 63 64.959 -3.025 5.318 1.00 1.00 H new ATOM 927 N ILE A 64 64.770 -2.589 2.571 1.00 1.00 N ATOM 928 CA ILE A 64 65.699 -1.965 1.586 1.00 1.00 C ATOM 929 C ILE A 64 64.887 -1.194 0.545 1.00 1.00 C ATOM 930 O ILE A 64 65.418 -0.389 -0.193 1.00 1.00 O ATOM 931 CB ILE A 64 66.515 -3.060 0.887 1.00 1.00 C ATOM 932 CG1 ILE A 64 67.655 -3.509 1.804 1.00 1.00 C ATOM 933 CG2 ILE A 64 67.098 -2.510 -0.416 1.00 1.00 C ATOM 934 CD1 ILE A 64 68.064 -4.939 1.448 1.00 1.00 C ATOM 0 H ILE A 64 64.775 -3.609 2.587 1.00 1.00 H new ATOM 0 HA ILE A 64 66.375 -1.283 2.103 1.00 1.00 H new ATOM 0 HB ILE A 64 65.868 -3.909 0.666 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.508 -2.838 1.697 1.00 1.00 H new ATOM 0 HG13 ILE A 64 67.339 -3.459 2.846 1.00 1.00 H new ATOM 0 HG21 ILE A 64 67.678 -3.288 -0.912 1.00 1.00 H new ATOM 0 HG22 ILE A 64 66.288 -2.188 -1.070 1.00 1.00 H new ATOM 0 HG23 ILE A 64 67.745 -1.661 -0.195 1.00 1.00 H new ATOM 0 HD11 ILE A 64 68.876 -5.259 2.101 1.00 1.00 H new ATOM 0 HD12 ILE A 64 67.211 -5.605 1.578 1.00 1.00 H new ATOM 0 HD13 ILE A 64 68.397 -4.975 0.411 1.00 1.00 H new ATOM 946 N THR A 65 63.604 -1.443 0.480 1.00 1.00 N ATOM 947 CA THR A 65 62.741 -0.740 -0.518 1.00 1.00 C ATOM 948 C THR A 65 63.573 -0.392 -1.753 1.00 1.00 C ATOM 949 O THR A 65 63.517 0.710 -2.258 1.00 1.00 O ATOM 950 CB THR A 65 62.175 0.542 0.101 1.00 1.00 C ATOM 951 OG1 THR A 65 61.463 1.269 -0.890 1.00 1.00 O ATOM 952 CG2 THR A 65 63.321 1.399 0.642 1.00 1.00 C ATOM 0 H THR A 65 63.114 -2.107 1.079 1.00 1.00 H new ATOM 0 HA THR A 65 61.917 -1.392 -0.808 1.00 1.00 H new ATOM 0 HB THR A 65 61.501 0.285 0.918 1.00 1.00 H new ATOM 0 HG1 THR A 65 62.071 1.506 -1.621 1.00 1.00 H new ATOM 0 HG21 THR A 65 62.917 2.311 1.082 1.00 1.00 H new ATOM 0 HG22 THR A 65 63.866 0.840 1.402 1.00 1.00 H new ATOM 0 HG23 THR A 65 63.997 1.658 -0.172 1.00 1.00 H new ATOM 960 N VAL A 66 64.360 -1.325 -2.225 1.00 1.00 N ATOM 961 CA VAL A 66 65.224 -1.057 -3.410 1.00 1.00 C ATOM 962 C VAL A 66 66.302 -0.052 -3.001 1.00 1.00 C ATOM 963 O VAL A 66 67.478 -0.256 -3.229 1.00 1.00 O ATOM 964 CB VAL A 66 64.381 -0.489 -4.558 1.00 1.00 C ATOM 965 CG1 VAL A 66 65.149 -0.628 -5.874 1.00 1.00 C ATOM 966 CG2 VAL A 66 63.065 -1.263 -4.653 1.00 1.00 C ATOM 0 H VAL A 66 64.440 -2.265 -1.837 1.00 1.00 H new ATOM 0 HA VAL A 66 65.687 -1.982 -3.752 1.00 1.00 H new ATOM 0 HB VAL A 66 64.173 0.564 -4.369 1.00 1.00 H new ATOM 0 HG11 VAL A 66 64.549 -0.224 -6.690 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.088 -0.078 -5.807 1.00 1.00 H new ATOM 0 HG13 VAL A 66 65.358 -1.681 -6.064 1.00 1.00 H new ATOM 0 HG21 VAL A 66 62.464 -0.861 -5.469 1.00 1.00 H new ATOM 0 HG22 VAL A 66 63.275 -2.316 -4.842 1.00 1.00 H new ATOM 0 HG23 VAL A 66 62.517 -1.165 -3.716 1.00 1.00 H new ATOM 976 N ILE A 67 65.904 1.021 -2.374 1.00 1.00 N ATOM 977 CA ILE A 67 66.888 2.042 -1.912 1.00 1.00 C ATOM 978 C ILE A 67 66.521 2.474 -0.494 1.00 1.00 C ATOM 979 O ILE A 67 65.664 3.313 -0.298 1.00 1.00 O ATOM 980 CB ILE A 67 66.854 3.270 -2.830 1.00 1.00 C ATOM 981 CG1 ILE A 67 67.450 2.904 -4.191 1.00 1.00 C ATOM 982 CG2 ILE A 67 67.673 4.400 -2.203 1.00 1.00 C ATOM 983 CD1 ILE A 67 66.350 2.931 -5.254 1.00 1.00 C ATOM 0 H ILE A 67 64.930 1.236 -2.160 1.00 1.00 H new ATOM 0 HA ILE A 67 67.888 1.609 -1.934 1.00 1.00 H new ATOM 0 HB ILE A 67 65.823 3.598 -2.960 1.00 1.00 H new ATOM 0 HG12 ILE A 67 68.242 3.606 -4.454 1.00 1.00 H new ATOM 0 HG13 ILE A 67 67.904 1.914 -4.147 1.00 1.00 H new ATOM 0 HG21 ILE A 67 67.649 5.273 -2.856 1.00 1.00 H new ATOM 0 HG22 ILE A 67 67.250 4.661 -1.233 1.00 1.00 H new ATOM 0 HG23 ILE A 67 68.705 4.073 -2.073 1.00 1.00 H new ATOM 0 HD11 ILE A 67 66.774 2.670 -6.224 1.00 1.00 H new ATOM 0 HD12 ILE A 67 65.574 2.212 -4.993 1.00 1.00 H new ATOM 0 HD13 ILE A 67 65.917 3.930 -5.304 1.00 1.00 H new ATOM 995 N CYS A 68 67.160 1.925 0.498 1.00 1.00 N ATOM 996 CA CYS A 68 66.833 2.333 1.891 1.00 1.00 C ATOM 997 C CYS A 68 67.224 3.804 2.077 1.00 1.00 C ATOM 998 O CYS A 68 68.346 4.187 1.814 1.00 1.00 O ATOM 999 CB CYS A 68 67.615 1.456 2.874 1.00 1.00 C ATOM 1000 SG CYS A 68 69.183 0.955 2.121 1.00 1.00 S ATOM 0 H CYS A 68 67.889 1.217 0.407 1.00 1.00 H new ATOM 0 HA CYS A 68 65.766 2.211 2.079 1.00 1.00 H new ATOM 0 HB2 CYS A 68 67.802 2.004 3.798 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.029 0.576 3.138 1.00 1.00 H new ATOM 0 HG CYS A 68 69.848 0.213 2.956 1.00 1.00 H new ATOM 1005 N PRO A 69 66.306 4.639 2.504 1.00 1.00 N ATOM 1006 CA PRO A 69 66.585 6.093 2.688 1.00 1.00 C ATOM 1007 C PRO A 69 67.555 6.353 3.841 1.00 1.00 C ATOM 1008 O PRO A 69 68.265 7.338 3.856 1.00 1.00 O ATOM 1009 CB PRO A 69 65.209 6.705 2.982 1.00 1.00 C ATOM 1010 CG PRO A 69 64.379 5.576 3.501 1.00 1.00 C ATOM 1011 CD PRO A 69 64.919 4.296 2.857 1.00 1.00 C ATOM 0 HA PRO A 69 67.065 6.526 1.810 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.284 7.508 3.715 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.769 7.135 2.082 1.00 1.00 H new ATOM 0 HG2 PRO A 69 64.442 5.518 4.588 1.00 1.00 H new ATOM 0 HG3 PRO A 69 63.328 5.721 3.250 1.00 1.00 H new ATOM 0 HD2 PRO A 69 64.879 3.453 3.547 1.00 1.00 H new ATOM 0 HD3 PRO A 69 64.340 4.016 1.977 1.00 1.00 H new ATOM 1019 N TRP A 70 67.593 5.477 4.805 1.00 1.00 N ATOM 1020 CA TRP A 70 68.520 5.680 5.949 1.00 1.00 C ATOM 1021 C TRP A 70 69.931 5.235 5.554 1.00 1.00 C ATOM 1022 O TRP A 70 70.825 5.195 6.376 1.00 1.00 O ATOM 1023 CB TRP A 70 68.039 4.862 7.150 1.00 1.00 C ATOM 1024 CG TRP A 70 67.593 3.512 6.688 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.410 2.457 6.468 1.00 1.00 C ATOM 1026 CD2 TRP A 70 66.242 3.053 6.387 1.00 1.00 C ATOM 1027 NE1 TRP A 70 67.649 1.381 6.051 1.00 1.00 N ATOM 1028 CE2 TRP A 70 66.307 1.697 5.985 1.00 1.00 C ATOM 1029 CE3 TRP A 70 64.982 3.674 6.423 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 65.159 0.984 5.631 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 63.827 2.961 6.068 1.00 1.00 C ATOM 1032 CH2 TRP A 70 63.914 1.619 5.673 1.00 1.00 C ATOM 0 H TRP A 70 67.024 4.632 4.849 1.00 1.00 H new ATOM 0 HA TRP A 70 68.538 6.737 6.216 1.00 1.00 H new ATOM 0 HB2 TRP A 70 68.842 4.761 7.880 1.00 1.00 H new ATOM 0 HB3 TRP A 70 67.218 5.377 7.649 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.482 2.455 6.597 1.00 1.00 H new ATOM 0 HE1 TRP A 70 68.033 0.465 5.820 1.00 1.00 H new ATOM 0 HE3 TRP A 70 64.902 4.708 6.726 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 65.233 -0.050 5.327 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 62.864 3.450 6.099 1.00 1.00 H new ATOM 0 HH2 TRP A 70 63.021 1.076 5.401 1.00 1.00 H new ATOM 1043 N GLU A 71 70.147 4.902 4.304 1.00 1.00 N ATOM 1044 CA GLU A 71 71.511 4.463 3.882 1.00 1.00 C ATOM 1045 C GLU A 71 71.793 4.949 2.457 1.00 1.00 C ATOM 1046 O GLU A 71 72.915 4.920 1.994 1.00 1.00 O ATOM 1047 CB GLU A 71 71.595 2.932 3.928 1.00 1.00 C ATOM 1048 CG GLU A 71 72.151 2.490 5.283 1.00 1.00 C ATOM 1049 CD GLU A 71 73.673 2.644 5.286 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.154 3.593 4.689 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.332 1.809 5.885 1.00 1.00 O ATOM 0 H GLU A 71 69.444 4.915 3.565 1.00 1.00 H new ATOM 0 HA GLU A 71 72.251 4.888 4.560 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.608 2.498 3.770 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.235 2.568 3.124 1.00 1.00 H new ATOM 0 HG2 GLU A 71 71.713 3.090 6.081 1.00 1.00 H new ATOM 0 HG3 GLU A 71 71.880 1.453 5.478 1.00 1.00 H new ATOM 1058 N ALA A 72 70.787 5.394 1.760 1.00 1.00 N ATOM 1059 CA ALA A 72 71.007 5.879 0.368 1.00 1.00 C ATOM 1060 C ALA A 72 72.073 6.977 0.380 1.00 1.00 C ATOM 1061 O ALA A 72 71.773 8.148 0.508 1.00 1.00 O ATOM 1062 CB ALA A 72 69.698 6.446 -0.187 1.00 1.00 C ATOM 0 H ALA A 72 69.824 5.443 2.092 1.00 1.00 H new ATOM 0 HA ALA A 72 71.339 5.052 -0.260 1.00 1.00 H new ATOM 0 HB1 ALA A 72 69.858 6.801 -1.205 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.936 5.666 -0.190 1.00 1.00 H new ATOM 0 HB3 ALA A 72 69.366 7.275 0.438 1.00 1.00 H new ATOM 1068 N CYS A 73 73.319 6.606 0.252 1.00 1.00 N ATOM 1069 CA CYS A 73 74.409 7.623 0.260 1.00 1.00 C ATOM 1070 C CYS A 73 74.325 8.474 -1.009 1.00 1.00 C ATOM 1071 O CYS A 73 74.648 9.645 -1.003 1.00 1.00 O ATOM 1072 CB CYS A 73 75.764 6.914 0.312 1.00 1.00 C ATOM 1073 SG CYS A 73 75.840 5.867 1.786 1.00 1.00 S ATOM 0 H CYS A 73 73.629 5.640 0.142 1.00 1.00 H new ATOM 0 HA CYS A 73 74.300 8.266 1.133 1.00 1.00 H new ATOM 0 HB2 CYS A 73 75.905 6.310 -0.584 1.00 1.00 H new ATOM 0 HB3 CYS A 73 76.570 7.648 0.332 1.00 1.00 H new ATOM 0 HG CYS A 73 74.667 5.356 2.017 1.00 1.00 H new ATOM 1078 N ASN A 74 73.891 7.894 -2.094 1.00 1.00 N ATOM 1079 CA ASN A 74 73.778 8.662 -3.369 1.00 1.00 C ATOM 1080 C ASN A 74 75.170 8.925 -3.951 1.00 1.00 C ATOM 1081 O ASN A 74 75.448 8.587 -5.084 1.00 1.00 O ATOM 1082 CB ASN A 74 73.068 9.996 -3.113 1.00 1.00 C ATOM 1083 CG ASN A 74 72.000 9.806 -2.034 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.148 10.282 -0.926 1.00 1.00 O ATOM 1085 ND2 ASN A 74 70.922 9.125 -2.313 1.00 1.00 N ATOM 0 H ASN A 74 73.608 6.916 -2.154 1.00 1.00 H new ATOM 0 HA ASN A 74 73.198 8.075 -4.082 1.00 1.00 H new ATOM 0 HB2 ASN A 74 73.789 10.750 -2.797 1.00 1.00 H new ATOM 0 HB3 ASN A 74 72.610 10.359 -4.033 1.00 1.00 H new ATOM 0 HD21 ASN A 74 70.204 8.992 -1.601 1.00 1.00 H new ATOM 0 HD22 ASN A 74 70.798 8.725 -3.243 1.00 1.00 H new ATOM 1092 N HIS A 75 76.048 9.532 -3.196 1.00 1.00 N ATOM 1093 CA HIS A 75 77.408 9.811 -3.735 1.00 1.00 C ATOM 1094 C HIS A 75 78.176 8.496 -3.908 1.00 1.00 C ATOM 1095 O HIS A 75 78.458 8.082 -5.015 1.00 1.00 O ATOM 1096 CB HIS A 75 78.165 10.750 -2.786 1.00 1.00 C ATOM 1097 CG HIS A 75 78.407 10.056 -1.474 1.00 1.00 C ATOM 1098 ND1 HIS A 75 79.570 9.346 -1.216 1.00 1.00 N ATOM 1099 CD2 HIS A 75 77.644 9.953 -0.336 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.477 8.852 0.031 1.00 1.00 C ATOM 1101 NE2 HIS A 75 78.324 9.193 0.610 1.00 1.00 N ATOM 0 H HIS A 75 75.883 9.843 -2.239 1.00 1.00 H new ATOM 0 HA HIS A 75 77.317 10.297 -4.707 1.00 1.00 H new ATOM 0 HB2 HIS A 75 79.114 11.046 -3.232 1.00 1.00 H new ATOM 0 HB3 HIS A 75 77.590 11.662 -2.626 1.00 1.00 H new ATOM 0 HD2 HIS A 75 76.668 10.394 -0.197 1.00 1.00 H new ATOM 0 HE1 HIS A 75 80.241 8.253 0.505 1.00 1.00 H new ATOM 0 HE2 HIS A 75 78.008 8.948 1.548 1.00 1.00 H new ATOM 1110 N CYS A 76 78.515 7.838 -2.831 1.00 1.00 N ATOM 1111 CA CYS A 76 79.265 6.553 -2.937 1.00 1.00 C ATOM 1112 C CYS A 76 80.582 6.782 -3.686 1.00 1.00 C ATOM 1113 O CYS A 76 81.491 5.979 -3.618 1.00 1.00 O ATOM 1114 CB CYS A 76 78.421 5.526 -3.695 1.00 1.00 C ATOM 1115 SG CYS A 76 79.287 3.937 -3.723 1.00 1.00 S ATOM 0 H CYS A 76 78.304 8.137 -1.879 1.00 1.00 H new ATOM 0 HA CYS A 76 79.479 6.180 -1.935 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.448 5.414 -3.216 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.237 5.870 -4.713 1.00 1.00 H new ATOM 0 HG CYS A 76 80.570 4.142 -3.692 1.00 1.00 H new ATOM 1120 N GLU A 77 80.697 7.869 -4.400 1.00 1.00 N ATOM 1121 CA GLU A 77 81.955 8.139 -5.148 1.00 1.00 C ATOM 1122 C GLU A 77 83.060 8.530 -4.167 1.00 1.00 C ATOM 1123 O GLU A 77 83.945 9.296 -4.491 1.00 1.00 O ATOM 1124 CB GLU A 77 81.723 9.280 -6.144 1.00 1.00 C ATOM 1125 CG GLU A 77 82.790 9.228 -7.239 1.00 1.00 C ATOM 1126 CD GLU A 77 82.483 8.077 -8.198 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.483 7.410 -7.991 1.00 1.00 O ATOM 1128 OE2 GLU A 77 83.252 7.882 -9.125 1.00 1.00 O ATOM 0 H GLU A 77 79.973 8.581 -4.497 1.00 1.00 H new ATOM 0 HA GLU A 77 82.255 7.242 -5.690 1.00 1.00 H new ATOM 0 HB2 GLU A 77 80.730 9.195 -6.585 1.00 1.00 H new ATOM 0 HB3 GLU A 77 81.762 10.240 -5.629 1.00 1.00 H new ATOM 0 HG2 GLU A 77 82.814 10.172 -7.783 1.00 1.00 H new ATOM 0 HG3 GLU A 77 83.776 9.092 -6.794 1.00 1.00 H new ATOM 1135 N LEU A 78 83.021 8.007 -2.971 1.00 1.00 N ATOM 1136 CA LEU A 78 84.077 8.347 -1.975 1.00 1.00 C ATOM 1137 C LEU A 78 85.441 8.302 -2.666 1.00 1.00 C ATOM 1138 O LEU A 78 86.373 8.975 -2.274 1.00 1.00 O ATOM 1139 CB LEU A 78 84.045 7.325 -0.836 1.00 1.00 C ATOM 1140 CG LEU A 78 85.027 7.745 0.259 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.472 8.960 1.005 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.217 6.588 1.242 1.00 1.00 C ATOM 0 H LEU A 78 82.305 7.360 -2.641 1.00 1.00 H new ATOM 0 HA LEU A 78 83.902 9.344 -1.570 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.037 7.253 -0.427 1.00 1.00 H new ATOM 0 HB3 LEU A 78 84.307 6.337 -1.214 1.00 1.00 H new ATOM 0 HG LEU A 78 85.985 8.003 -0.192 1.00 1.00 H new ATOM 0 HD11 LEU A 78 85.172 9.259 1.785 1.00 1.00 H new ATOM 0 HD12 LEU A 78 84.334 9.785 0.306 1.00 1.00 H new ATOM 0 HD13 LEU A 78 83.514 8.703 1.456 1.00 1.00 H new ATOM 0 HD21 LEU A 78 85.917 6.885 2.023 1.00 1.00 H new ATOM 0 HD22 LEU A 78 84.258 6.332 1.692 1.00 1.00 H new ATOM 0 HD23 LEU A 78 85.612 5.721 0.712 1.00 1.00 H new