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 Set 1.1: A 62 THR OG1 : rot 133:sc= 0.841 USER MOD Set 1.2: A 65 THR OG1 : rot 180:sc= 0.624 USER MOD Single : A 60 CYS SG : rot 180:sc= 0.292 USER MOD Single : A 68 CYS SG : rot -40:sc= 0.812 USER MOD Single : A 73 CYS SG : rot 180:sc= 0.18 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 75 HIS : no HD1:sc= -2.29! C(o=-2.3!,f=-7.5!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 68.685 7.421 6.910 1.00 1.00 N ATOM 878 CA GLY A 59 67.429 6.624 6.832 1.00 1.00 C ATOM 879 C GLY A 59 67.773 5.134 6.830 1.00 1.00 C ATOM 880 O GLY A 59 67.071 4.325 6.258 1.00 1.00 O ATOM 0 HA2 GLY A 59 66.783 6.858 7.678 1.00 1.00 H new ATOM 0 HA3 GLY A 59 66.877 6.882 5.928 1.00 1.00 H new ATOM 884 N CYS A 60 68.853 4.766 7.464 1.00 1.00 N ATOM 885 CA CYS A 60 69.244 3.329 7.498 1.00 1.00 C ATOM 886 C CYS A 60 68.126 2.512 8.149 1.00 1.00 C ATOM 887 O CYS A 60 67.937 2.547 9.349 1.00 1.00 O ATOM 888 CB CYS A 60 70.538 3.169 8.306 1.00 1.00 C ATOM 889 SG CYS A 60 71.402 4.758 8.383 1.00 1.00 S ATOM 0 H CYS A 60 69.481 5.399 7.960 1.00 1.00 H new ATOM 0 HA CYS A 60 69.408 2.972 6.481 1.00 1.00 H new ATOM 0 HB2 CYS A 60 70.310 2.818 9.312 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.178 2.417 7.843 1.00 1.00 H new ATOM 0 HG CYS A 60 72.498 4.623 9.070 1.00 1.00 H new ATOM 894 N GLY A 61 67.382 1.778 7.368 1.00 1.00 N ATOM 895 CA GLY A 61 66.276 0.961 7.942 1.00 1.00 C ATOM 896 C GLY A 61 65.246 0.662 6.852 1.00 1.00 C ATOM 897 O GLY A 61 64.179 0.146 7.118 1.00 1.00 O ATOM 0 H GLY A 61 67.492 1.709 6.356 1.00 1.00 H new ATOM 0 HA2 GLY A 61 66.671 0.030 8.350 1.00 1.00 H new ATOM 0 HA3 GLY A 61 65.804 1.496 8.766 1.00 1.00 H new ATOM 901 N THR A 62 65.560 0.985 5.624 1.00 1.00 N ATOM 902 CA THR A 62 64.606 0.725 4.506 1.00 1.00 C ATOM 903 C THR A 62 65.286 -0.152 3.454 1.00 1.00 C ATOM 904 O THR A 62 65.718 0.323 2.423 1.00 1.00 O ATOM 905 CB THR A 62 64.191 2.055 3.871 1.00 1.00 C ATOM 906 OG1 THR A 62 65.352 2.770 3.474 1.00 1.00 O ATOM 907 CG2 THR A 62 63.401 2.883 4.886 1.00 1.00 C ATOM 0 H THR A 62 66.440 1.420 5.347 1.00 1.00 H new ATOM 0 HA THR A 62 63.723 0.215 4.890 1.00 1.00 H new ATOM 0 HB THR A 62 63.566 1.863 2.999 1.00 1.00 H new ATOM 0 HG1 THR A 62 65.236 3.099 2.558 1.00 1.00 H new ATOM 0 HG21 THR A 62 63.106 3.829 4.433 1.00 1.00 H new ATOM 0 HG22 THR A 62 62.510 2.333 5.190 1.00 1.00 H new ATOM 0 HG23 THR A 62 64.023 3.077 5.760 1.00 1.00 H new ATOM 915 N ASP A 63 65.386 -1.429 3.711 1.00 1.00 N ATOM 916 CA ASP A 63 66.038 -2.348 2.734 1.00 1.00 C ATOM 917 C ASP A 63 65.216 -2.399 1.441 1.00 1.00 C ATOM 918 O ASP A 63 64.946 -3.458 0.912 1.00 1.00 O ATOM 919 CB ASP A 63 66.117 -3.752 3.337 1.00 1.00 C ATOM 920 CG ASP A 63 66.782 -3.680 4.713 1.00 1.00 C ATOM 921 OD1 ASP A 63 66.098 -3.333 5.662 1.00 1.00 O ATOM 922 OD2 ASP A 63 67.963 -3.974 4.794 1.00 1.00 O ATOM 0 H ASP A 63 65.042 -1.877 4.560 1.00 1.00 H new ATOM 0 HA ASP A 63 67.041 -1.984 2.510 1.00 1.00 H new ATOM 0 HB2 ASP A 63 65.118 -4.178 3.426 1.00 1.00 H new ATOM 0 HB3 ASP A 63 66.686 -4.410 2.680 1.00 1.00 H new ATOM 927 N ILE A 64 64.816 -1.267 0.925 1.00 1.00 N ATOM 928 CA ILE A 64 64.013 -1.254 -0.333 1.00 1.00 C ATOM 929 C ILE A 64 64.296 0.042 -1.100 1.00 1.00 C ATOM 930 O ILE A 64 63.939 0.182 -2.253 1.00 1.00 O ATOM 931 CB ILE A 64 62.516 -1.321 0.004 1.00 1.00 C ATOM 932 CG1 ILE A 64 62.184 -2.703 0.570 1.00 1.00 C ATOM 933 CG2 ILE A 64 61.695 -1.080 -1.264 1.00 1.00 C ATOM 934 CD1 ILE A 64 60.705 -2.755 0.957 1.00 1.00 C ATOM 0 H ILE A 64 65.011 -0.348 1.322 1.00 1.00 H new ATOM 0 HA ILE A 64 64.286 -2.115 -0.943 1.00 1.00 H new ATOM 0 HB ILE A 64 62.275 -0.556 0.743 1.00 1.00 H new ATOM 0 HG12 ILE A 64 62.404 -3.473 -0.169 1.00 1.00 H new ATOM 0 HG13 ILE A 64 62.806 -2.910 1.441 1.00 1.00 H new ATOM 0 HG21 ILE A 64 60.633 -1.128 -1.024 1.00 1.00 H new ATOM 0 HG22 ILE A 64 61.932 -0.096 -1.669 1.00 1.00 H new ATOM 0 HG23 ILE A 64 61.935 -1.844 -2.003 1.00 1.00 H new ATOM 0 HD11 ILE A 64 60.469 -3.740 1.360 1.00 1.00 H new ATOM 0 HD12 ILE A 64 60.499 -1.995 1.711 1.00 1.00 H new ATOM 0 HD13 ILE A 64 60.092 -2.567 0.076 1.00 1.00 H new ATOM 946 N THR A 65 64.935 0.990 -0.466 1.00 1.00 N ATOM 947 CA THR A 65 65.244 2.283 -1.149 1.00 1.00 C ATOM 948 C THR A 65 66.726 2.606 -0.963 1.00 1.00 C ATOM 949 O THR A 65 67.586 1.864 -1.395 1.00 1.00 O ATOM 950 CB THR A 65 64.397 3.400 -0.532 1.00 1.00 C ATOM 951 OG1 THR A 65 64.694 3.507 0.853 1.00 1.00 O ATOM 952 CG2 THR A 65 62.913 3.078 -0.714 1.00 1.00 C ATOM 0 H THR A 65 65.258 0.925 0.499 1.00 1.00 H new ATOM 0 HA THR A 65 65.017 2.201 -2.212 1.00 1.00 H new ATOM 0 HB THR A 65 64.624 4.344 -1.027 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.154 4.222 1.249 1.00 1.00 H new ATOM 0 HG21 THR A 65 62.311 3.874 -0.274 1.00 1.00 H new ATOM 0 HG22 THR A 65 62.686 2.997 -1.777 1.00 1.00 H new ATOM 0 HG23 THR A 65 62.682 2.134 -0.220 1.00 1.00 H new ATOM 960 N VAL A 66 67.037 3.699 -0.315 1.00 1.00 N ATOM 961 CA VAL A 66 68.471 4.046 -0.098 1.00 1.00 C ATOM 962 C VAL A 66 69.201 2.792 0.375 1.00 1.00 C ATOM 963 O VAL A 66 70.399 2.656 0.223 1.00 1.00 O ATOM 964 CB VAL A 66 68.580 5.147 0.961 1.00 1.00 C ATOM 965 CG1 VAL A 66 69.886 5.918 0.764 1.00 1.00 C ATOM 966 CG2 VAL A 66 67.397 6.107 0.820 1.00 1.00 C ATOM 0 H VAL A 66 66.364 4.362 0.071 1.00 1.00 H new ATOM 0 HA VAL A 66 68.917 4.409 -1.024 1.00 1.00 H new ATOM 0 HB VAL A 66 68.570 4.698 1.954 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.963 6.702 1.518 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.730 5.235 0.862 1.00 1.00 H new ATOM 0 HG13 VAL A 66 69.897 6.368 -0.229 1.00 1.00 H new ATOM 0 HG21 VAL A 66 67.473 6.891 1.573 1.00 1.00 H new ATOM 0 HG22 VAL A 66 67.409 6.555 -0.173 1.00 1.00 H new ATOM 0 HG23 VAL A 66 66.465 5.559 0.960 1.00 1.00 H new ATOM 976 N ILE A 67 68.466 1.865 0.925 1.00 1.00 N ATOM 977 CA ILE A 67 69.071 0.590 1.393 1.00 1.00 C ATOM 978 C ILE A 67 68.328 -0.558 0.712 1.00 1.00 C ATOM 979 O ILE A 67 67.124 -0.668 0.806 1.00 1.00 O ATOM 980 CB ILE A 67 68.928 0.469 2.915 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.478 1.733 3.580 1.00 1.00 C ATOM 982 CG2 ILE A 67 69.714 -0.747 3.407 1.00 1.00 C ATOM 983 CD1 ILE A 67 68.333 2.715 3.836 1.00 1.00 C ATOM 0 H ILE A 67 67.459 1.940 1.071 1.00 1.00 H new ATOM 0 HA ILE A 67 70.132 0.561 1.144 1.00 1.00 H new ATOM 0 HB ILE A 67 67.876 0.350 3.172 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.969 1.478 4.519 1.00 1.00 H new ATOM 0 HG13 ILE A 67 70.231 2.195 2.941 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.612 -0.833 4.489 1.00 1.00 H new ATOM 0 HG22 ILE A 67 69.324 -1.648 2.933 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.767 -0.628 3.150 1.00 1.00 H new ATOM 0 HD11 ILE A 67 68.725 3.615 4.310 1.00 1.00 H new ATOM 0 HD12 ILE A 67 67.861 2.979 2.889 1.00 1.00 H new ATOM 0 HD13 ILE A 67 67.596 2.251 4.492 1.00 1.00 H new ATOM 995 N CYS A 68 69.033 -1.399 0.009 1.00 1.00 N ATOM 996 CA CYS A 68 68.371 -2.535 -0.697 1.00 1.00 C ATOM 997 C CYS A 68 68.986 -3.855 -0.218 1.00 1.00 C ATOM 998 O CYS A 68 70.083 -3.879 0.304 1.00 1.00 O ATOM 999 CB CYS A 68 68.577 -2.384 -2.210 1.00 1.00 C ATOM 1000 SG CYS A 68 68.914 -0.650 -2.605 1.00 1.00 S ATOM 0 H CYS A 68 70.045 -1.349 -0.109 1.00 1.00 H new ATOM 0 HA CYS A 68 67.303 -2.533 -0.478 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.406 -3.010 -2.539 1.00 1.00 H new ATOM 0 HB3 CYS A 68 67.690 -2.724 -2.744 1.00 1.00 H new ATOM 0 HG CYS A 68 68.149 0.116 -1.885 1.00 1.00 H new ATOM 1005 N PRO A 69 68.285 -4.953 -0.384 1.00 1.00 N ATOM 1006 CA PRO A 69 68.770 -6.291 0.045 1.00 1.00 C ATOM 1007 C PRO A 69 70.276 -6.464 -0.177 1.00 1.00 C ATOM 1008 O PRO A 69 70.926 -7.237 0.500 1.00 1.00 O ATOM 1009 CB PRO A 69 67.968 -7.281 -0.822 1.00 1.00 C ATOM 1010 CG PRO A 69 66.959 -6.473 -1.583 1.00 1.00 C ATOM 1011 CD PRO A 69 66.963 -5.053 -1.007 1.00 1.00 C ATOM 0 HA PRO A 69 68.624 -6.446 1.114 1.00 1.00 H new ATOM 0 HB2 PRO A 69 68.627 -7.819 -1.504 1.00 1.00 H new ATOM 0 HB3 PRO A 69 67.475 -8.028 -0.200 1.00 1.00 H new ATOM 0 HG2 PRO A 69 67.206 -6.455 -2.644 1.00 1.00 H new ATOM 0 HG3 PRO A 69 65.968 -6.918 -1.494 1.00 1.00 H new ATOM 0 HD2 PRO A 69 66.826 -4.302 -1.785 1.00 1.00 H new ATOM 0 HD3 PRO A 69 66.163 -4.910 -0.281 1.00 1.00 H new ATOM 1019 N TRP A 70 70.839 -5.749 -1.112 1.00 1.00 N ATOM 1020 CA TRP A 70 72.303 -5.877 -1.359 1.00 1.00 C ATOM 1021 C TRP A 70 73.060 -5.221 -0.200 1.00 1.00 C ATOM 1022 O TRP A 70 74.221 -4.881 -0.316 1.00 1.00 O ATOM 1023 CB TRP A 70 72.664 -5.184 -2.683 1.00 1.00 C ATOM 1024 CG TRP A 70 72.924 -6.218 -3.731 1.00 1.00 C ATOM 1025 CD1 TRP A 70 74.068 -6.331 -4.444 1.00 1.00 C ATOM 1026 CD2 TRP A 70 72.044 -7.284 -4.196 1.00 1.00 C ATOM 1027 NE1 TRP A 70 73.948 -7.397 -5.316 1.00 1.00 N ATOM 1028 CE2 TRP A 70 72.720 -8.017 -5.202 1.00 1.00 C ATOM 1029 CE3 TRP A 70 70.742 -7.682 -3.847 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 72.121 -9.107 -5.839 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 70.138 -8.775 -4.485 1.00 1.00 C ATOM 1032 CH2 TRP A 70 70.824 -9.487 -5.478 1.00 1.00 C ATOM 0 H TRP A 70 70.351 -5.085 -1.713 1.00 1.00 H new ATOM 0 HA TRP A 70 72.579 -6.929 -1.426 1.00 1.00 H new ATOM 0 HB2 TRP A 70 71.851 -4.529 -2.997 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.545 -4.557 -2.549 1.00 1.00 H new ATOM 0 HD1 TRP A 70 74.934 -5.693 -4.348 1.00 1.00 H new ATOM 0 HE1 TRP A 70 74.678 -7.690 -5.965 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.203 -7.142 -3.082 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 72.655 -9.652 -6.604 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 69.136 -9.070 -4.209 1.00 1.00 H new ATOM 0 HH2 TRP A 70 70.352 -10.328 -5.964 1.00 1.00 H new ATOM 1043 N GLU A 71 72.406 -5.045 0.918 1.00 1.00 N ATOM 1044 CA GLU A 71 73.073 -4.415 2.095 1.00 1.00 C ATOM 1045 C GLU A 71 72.790 -5.253 3.344 1.00 1.00 C ATOM 1046 O GLU A 71 73.290 -4.977 4.416 1.00 1.00 O ATOM 1047 CB GLU A 71 72.518 -3.000 2.298 1.00 1.00 C ATOM 1048 CG GLU A 71 73.115 -2.056 1.252 1.00 1.00 C ATOM 1049 CD GLU A 71 73.386 -0.692 1.890 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.453 -0.528 2.458 1.00 1.00 O ATOM 1051 OE2 GLU A 71 72.522 0.164 1.799 1.00 1.00 O ATOM 0 H GLU A 71 71.433 -5.312 1.067 1.00 1.00 H new ATOM 0 HA GLU A 71 74.148 -4.364 1.922 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.431 -3.010 2.215 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.758 -2.646 3.301 1.00 1.00 H new ATOM 0 HG2 GLU A 71 74.040 -2.474 0.856 1.00 1.00 H new ATOM 0 HG3 GLU A 71 72.429 -1.946 0.412 1.00 1.00 H new ATOM 1058 N ALA A 72 71.989 -6.275 3.213 1.00 1.00 N ATOM 1059 CA ALA A 72 71.672 -7.130 4.392 1.00 1.00 C ATOM 1060 C ALA A 72 72.918 -7.914 4.814 1.00 1.00 C ATOM 1061 O ALA A 72 72.832 -8.882 5.544 1.00 1.00 O ATOM 1062 CB ALA A 72 70.557 -8.111 4.025 1.00 1.00 C ATOM 0 H ALA A 72 71.540 -6.555 2.341 1.00 1.00 H new ATOM 0 HA ALA A 72 71.347 -6.497 5.217 1.00 1.00 H new ATOM 0 HB1 ALA A 72 70.325 -8.737 4.887 1.00 1.00 H new ATOM 0 HB2 ALA A 72 69.667 -7.556 3.729 1.00 1.00 H new ATOM 0 HB3 ALA A 72 70.884 -8.740 3.197 1.00 1.00 H new ATOM 1068 N CYS A 73 74.075 -7.510 4.363 1.00 1.00 N ATOM 1069 CA CYS A 73 75.316 -8.242 4.747 1.00 1.00 C ATOM 1070 C CYS A 73 75.566 -8.067 6.247 1.00 1.00 C ATOM 1071 O CYS A 73 75.914 -9.001 6.941 1.00 1.00 O ATOM 1072 CB CYS A 73 76.512 -7.689 3.960 1.00 1.00 C ATOM 1073 SG CYS A 73 75.923 -6.536 2.695 1.00 1.00 S ATOM 0 H CYS A 73 74.214 -6.708 3.748 1.00 1.00 H new ATOM 0 HA CYS A 73 75.195 -9.301 4.517 1.00 1.00 H new ATOM 0 HB2 CYS A 73 77.202 -7.183 4.635 1.00 1.00 H new ATOM 0 HB3 CYS A 73 77.063 -8.506 3.494 1.00 1.00 H new ATOM 0 HG CYS A 73 76.937 -6.066 2.030 1.00 1.00 H new ATOM 1078 N ASN A 74 75.397 -6.874 6.752 1.00 1.00 N ATOM 1079 CA ASN A 74 75.631 -6.639 8.205 1.00 1.00 C ATOM 1080 C ASN A 74 77.055 -7.078 8.564 1.00 1.00 C ATOM 1081 O ASN A 74 77.303 -7.623 9.622 1.00 1.00 O ATOM 1082 CB ASN A 74 74.608 -7.443 9.026 1.00 1.00 C ATOM 1083 CG ASN A 74 73.481 -6.516 9.484 1.00 1.00 C ATOM 1084 OD1 ASN A 74 72.899 -5.807 8.686 1.00 1.00 O ATOM 1085 ND2 ASN A 74 73.145 -6.490 10.744 1.00 1.00 N ATOM 0 H ASN A 74 75.107 -6.053 6.221 1.00 1.00 H new ATOM 0 HA ASN A 74 75.514 -5.579 8.432 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.202 -8.257 8.425 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.094 -7.896 9.890 1.00 1.00 H new ATOM 0 HD21 ASN A 74 72.395 -5.875 11.059 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.633 -7.084 11.414 1.00 1.00 H new ATOM 1092 N HIS A 75 77.997 -6.843 7.691 1.00 1.00 N ATOM 1093 CA HIS A 75 79.401 -7.246 7.986 1.00 1.00 C ATOM 1094 C HIS A 75 80.363 -6.422 7.129 1.00 1.00 C ATOM 1095 O HIS A 75 80.051 -6.038 6.019 1.00 1.00 O ATOM 1096 CB HIS A 75 79.583 -8.732 7.668 1.00 1.00 C ATOM 1097 CG HIS A 75 80.971 -9.161 8.055 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.788 -8.382 8.862 1.00 1.00 N ATOM 1099 CD2 HIS A 75 81.702 -10.286 7.756 1.00 1.00 C ATOM 1100 CE1 HIS A 75 82.951 -9.039 9.019 1.00 1.00 C ATOM 1101 NE2 HIS A 75 82.949 -10.203 8.366 1.00 1.00 N ATOM 0 H HIS A 75 77.855 -6.390 6.788 1.00 1.00 H new ATOM 0 HA HIS A 75 79.613 -7.070 9.041 1.00 1.00 H new ATOM 0 HB2 HIS A 75 78.844 -9.324 8.208 1.00 1.00 H new ATOM 0 HB3 HIS A 75 79.419 -8.910 6.605 1.00 1.00 H new ATOM 0 HD2 HIS A 75 81.361 -11.107 7.143 1.00 1.00 H new ATOM 0 HE1 HIS A 75 83.783 -8.671 9.601 1.00 1.00 H new ATOM 0 HE2 HIS A 75 83.704 -10.888 8.323 1.00 1.00 H new ATOM 1110 N CYS A 76 81.534 -6.151 7.637 1.00 1.00 N ATOM 1111 CA CYS A 76 82.524 -5.355 6.858 1.00 1.00 C ATOM 1112 C CYS A 76 83.369 -6.297 5.998 1.00 1.00 C ATOM 1113 O CYS A 76 84.564 -6.416 6.179 1.00 1.00 O ATOM 1114 CB CYS A 76 83.433 -4.592 7.825 1.00 1.00 C ATOM 1115 SG CYS A 76 82.418 -3.677 9.012 1.00 1.00 S ATOM 0 H CYS A 76 81.849 -6.448 8.561 1.00 1.00 H new ATOM 0 HA CYS A 76 82.001 -4.648 6.215 1.00 1.00 H new ATOM 0 HB2 CYS A 76 84.088 -5.287 8.350 1.00 1.00 H new ATOM 0 HB3 CYS A 76 84.074 -3.905 7.273 1.00 1.00 H new ATOM 0 HG CYS A 76 83.189 -3.031 9.835 1.00 1.00 H new ATOM 1120 N GLU A 77 82.754 -6.969 5.062 1.00 1.00 N ATOM 1121 CA GLU A 77 83.520 -7.905 4.191 1.00 1.00 C ATOM 1122 C GLU A 77 84.395 -7.104 3.226 1.00 1.00 C ATOM 1123 O GLU A 77 84.323 -5.893 3.166 1.00 1.00 O ATOM 1124 CB GLU A 77 82.544 -8.771 3.391 1.00 1.00 C ATOM 1125 CG GLU A 77 81.459 -9.314 4.323 1.00 1.00 C ATOM 1126 CD GLU A 77 80.643 -10.380 3.590 1.00 1.00 C ATOM 1127 OE1 GLU A 77 81.215 -11.399 3.239 1.00 1.00 O ATOM 1128 OE2 GLU A 77 79.459 -10.160 3.392 1.00 1.00 O ATOM 0 H GLU A 77 81.755 -6.910 4.863 1.00 1.00 H new ATOM 0 HA GLU A 77 84.151 -8.543 4.811 1.00 1.00 H new ATOM 0 HB2 GLU A 77 82.091 -8.184 2.592 1.00 1.00 H new ATOM 0 HB3 GLU A 77 83.077 -9.595 2.918 1.00 1.00 H new ATOM 0 HG2 GLU A 77 81.913 -9.740 5.218 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.808 -8.504 4.651 1.00 1.00 H new ATOM 1135 N LEU A 78 85.219 -7.773 2.466 1.00 1.00 N ATOM 1136 CA LEU A 78 86.095 -7.052 1.502 1.00 1.00 C ATOM 1137 C LEU A 78 86.664 -8.045 0.483 1.00 1.00 C ATOM 1138 O LEU A 78 87.601 -7.752 -0.234 1.00 1.00 O ATOM 1139 CB LEU A 78 87.226 -6.322 2.256 1.00 1.00 C ATOM 1140 CG LEU A 78 88.190 -7.337 2.873 1.00 1.00 C ATOM 1141 CD1 LEU A 78 87.399 -8.525 3.423 1.00 1.00 C ATOM 1142 CD2 LEU A 78 89.167 -7.827 1.802 1.00 1.00 C ATOM 0 H LEU A 78 85.323 -8.788 2.472 1.00 1.00 H new ATOM 0 HA LEU A 78 85.510 -6.304 0.967 1.00 1.00 H new ATOM 0 HB2 LEU A 78 87.765 -5.667 1.572 1.00 1.00 H new ATOM 0 HB3 LEU A 78 86.803 -5.690 3.037 1.00 1.00 H new ATOM 0 HG LEU A 78 88.745 -6.865 3.684 1.00 1.00 H new ATOM 0 HD11 LEU A 78 88.086 -9.248 3.862 1.00 1.00 H new ATOM 0 HD12 LEU A 78 86.702 -8.177 4.186 1.00 1.00 H new ATOM 0 HD13 LEU A 78 86.844 -8.998 2.613 1.00 1.00 H new ATOM 0 HD21 LEU A 78 89.855 -8.550 2.240 1.00 1.00 H new ATOM 0 HD22 LEU A 78 88.612 -8.299 0.992 1.00 1.00 H new ATOM 0 HD23 LEU A 78 89.732 -6.981 1.410 1.00 1.00 H new