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 172:sc= -2.53! USER MOD Single : A 62 THR OG1 : rot -120:sc= -4.53! USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0458 USER MOD Single : A 68 CYS SG : rot -46:sc= -1.59! USER MOD Single : A 73 CYS SG : rot 21:sc= 0.257 USER MOD Single : A 74 ASN : amide:sc= -0.0409 K(o=-0.041,f=-1.7!) USER MOD Single : A 75 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-6.2!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 74.430 7.785 11.357 1.00 1.00 N ATOM 878 CA GLY A 59 74.472 9.227 10.977 1.00 1.00 C ATOM 879 C GLY A 59 73.414 9.507 9.909 1.00 1.00 C ATOM 880 O GLY A 59 72.368 8.889 9.882 1.00 1.00 O ATOM 0 HA2 GLY A 59 74.292 9.850 11.853 1.00 1.00 H new ATOM 0 HA3 GLY A 59 75.461 9.485 10.600 1.00 1.00 H new ATOM 884 N CYS A 60 73.679 10.431 9.025 1.00 1.00 N ATOM 885 CA CYS A 60 72.691 10.749 7.955 1.00 1.00 C ATOM 886 C CYS A 60 71.332 11.067 8.591 1.00 1.00 C ATOM 887 O CYS A 60 70.992 12.214 8.806 1.00 1.00 O ATOM 888 CB CYS A 60 72.560 9.545 7.014 1.00 1.00 C ATOM 889 SG CYS A 60 72.609 10.113 5.296 1.00 1.00 S ATOM 0 H CYS A 60 74.538 10.980 8.998 1.00 1.00 H new ATOM 0 HA CYS A 60 73.029 11.615 7.387 1.00 1.00 H new ATOM 0 HB2 CYS A 60 73.368 8.837 7.197 1.00 1.00 H new ATOM 0 HB3 CYS A 60 71.625 9.019 7.208 1.00 1.00 H new ATOM 0 HG CYS A 60 72.671 9.086 4.501 1.00 1.00 H new ATOM 894 N GLY A 61 70.552 10.065 8.895 1.00 1.00 N ATOM 895 CA GLY A 61 69.221 10.316 9.516 1.00 1.00 C ATOM 896 C GLY A 61 68.353 9.061 9.396 1.00 1.00 C ATOM 897 O GLY A 61 67.984 8.454 10.382 1.00 1.00 O ATOM 0 H GLY A 61 70.780 9.083 8.740 1.00 1.00 H new ATOM 0 HA2 GLY A 61 69.343 10.587 10.565 1.00 1.00 H new ATOM 0 HA3 GLY A 61 68.732 11.157 9.024 1.00 1.00 H new ATOM 901 N THR A 62 68.023 8.668 8.196 1.00 1.00 N ATOM 902 CA THR A 62 67.176 7.454 8.012 1.00 1.00 C ATOM 903 C THR A 62 67.907 6.224 8.556 1.00 1.00 C ATOM 904 O THR A 62 68.898 5.783 8.010 1.00 1.00 O ATOM 905 CB THR A 62 66.878 7.268 6.522 1.00 1.00 C ATOM 906 OG1 THR A 62 68.095 7.303 5.790 1.00 1.00 O ATOM 907 CG2 THR A 62 65.957 8.390 6.040 1.00 1.00 C ATOM 0 H THR A 62 68.303 9.135 7.334 1.00 1.00 H new ATOM 0 HA THR A 62 66.240 7.576 8.556 1.00 1.00 H new ATOM 0 HB THR A 62 66.387 6.307 6.366 1.00 1.00 H new ATOM 0 HG1 THR A 62 68.067 8.039 5.143 1.00 1.00 H new ATOM 0 HG21 THR A 62 65.746 8.257 4.979 1.00 1.00 H new ATOM 0 HG22 THR A 62 65.024 8.362 6.602 1.00 1.00 H new ATOM 0 HG23 THR A 62 66.445 9.353 6.195 1.00 1.00 H new ATOM 915 N ASP A 63 67.420 5.668 9.635 1.00 1.00 N ATOM 916 CA ASP A 63 68.078 4.467 10.223 1.00 1.00 C ATOM 917 C ASP A 63 67.865 3.260 9.307 1.00 1.00 C ATOM 918 O ASP A 63 67.569 2.173 9.762 1.00 1.00 O ATOM 919 CB ASP A 63 67.470 4.166 11.596 1.00 1.00 C ATOM 920 CG ASP A 63 67.615 5.390 12.502 1.00 1.00 C ATOM 921 OD1 ASP A 63 67.198 6.460 12.090 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.142 5.237 13.592 1.00 1.00 O ATOM 0 H ASP A 63 66.593 5.996 10.134 1.00 1.00 H new ATOM 0 HA ASP A 63 69.145 4.663 10.328 1.00 1.00 H new ATOM 0 HB2 ASP A 63 66.418 3.903 11.489 1.00 1.00 H new ATOM 0 HB3 ASP A 63 67.969 3.307 12.045 1.00 1.00 H new ATOM 927 N ILE A 64 68.021 3.434 8.021 1.00 1.00 N ATOM 928 CA ILE A 64 67.834 2.286 7.090 1.00 1.00 C ATOM 929 C ILE A 64 68.016 2.754 5.645 1.00 1.00 C ATOM 930 O ILE A 64 68.969 2.404 4.979 1.00 1.00 O ATOM 931 CB ILE A 64 66.429 1.690 7.287 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.982 1.004 5.994 1.00 1.00 C ATOM 933 CG2 ILE A 64 65.444 2.807 7.637 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.831 0.043 6.297 1.00 1.00 C ATOM 0 H ILE A 64 68.269 4.319 7.578 1.00 1.00 H new ATOM 0 HA ILE A 64 68.578 1.519 7.303 1.00 1.00 H new ATOM 0 HB ILE A 64 66.454 0.961 8.097 1.00 1.00 H new ATOM 0 HG12 ILE A 64 65.665 1.750 5.265 1.00 1.00 H new ATOM 0 HG13 ILE A 64 66.817 0.460 5.551 1.00 1.00 H new ATOM 0 HG21 ILE A 64 64.449 2.384 7.776 1.00 1.00 H new ATOM 0 HG22 ILE A 64 65.762 3.297 8.557 1.00 1.00 H new ATOM 0 HG23 ILE A 64 65.418 3.536 6.827 1.00 1.00 H new ATOM 0 HD11 ILE A 64 64.513 -0.445 5.376 1.00 1.00 H new ATOM 0 HD12 ILE A 64 65.164 -0.710 7.011 1.00 1.00 H new ATOM 0 HD13 ILE A 64 63.995 0.599 6.720 1.00 1.00 H new ATOM 946 N THR A 65 67.099 3.528 5.161 1.00 1.00 N ATOM 947 CA THR A 65 67.178 4.027 3.752 1.00 1.00 C ATOM 948 C THR A 65 68.635 4.280 3.354 1.00 1.00 C ATOM 949 O THR A 65 69.066 3.907 2.281 1.00 1.00 O ATOM 950 CB THR A 65 66.388 5.332 3.623 1.00 1.00 C ATOM 951 OG1 THR A 65 65.168 5.218 4.342 1.00 1.00 O ATOM 952 CG2 THR A 65 66.090 5.607 2.148 1.00 1.00 C ATOM 0 H THR A 65 66.282 3.847 5.682 1.00 1.00 H new ATOM 0 HA THR A 65 66.755 3.270 3.092 1.00 1.00 H new ATOM 0 HB THR A 65 66.975 6.154 4.031 1.00 1.00 H new ATOM 0 HG1 THR A 65 64.662 6.053 4.262 1.00 1.00 H new ATOM 0 HG21 THR A 65 65.528 6.536 2.058 1.00 1.00 H new ATOM 0 HG22 THR A 65 67.027 5.695 1.598 1.00 1.00 H new ATOM 0 HG23 THR A 65 65.503 4.786 1.736 1.00 1.00 H new ATOM 960 N VAL A 66 69.395 4.912 4.207 1.00 1.00 N ATOM 961 CA VAL A 66 70.825 5.193 3.880 1.00 1.00 C ATOM 962 C VAL A 66 71.723 4.480 4.892 1.00 1.00 C ATOM 963 O VAL A 66 72.768 3.961 4.552 1.00 1.00 O ATOM 964 CB VAL A 66 71.067 6.702 3.949 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.056 7.423 3.056 1.00 1.00 C ATOM 966 CG2 VAL A 66 70.901 7.178 5.394 1.00 1.00 C ATOM 0 H VAL A 66 69.087 5.247 5.120 1.00 1.00 H new ATOM 0 HA VAL A 66 71.055 4.833 2.877 1.00 1.00 H new ATOM 0 HB VAL A 66 72.077 6.924 3.606 1.00 1.00 H new ATOM 0 HG11 VAL A 66 70.229 8.498 3.105 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.173 7.084 2.027 1.00 1.00 H new ATOM 0 HG13 VAL A 66 69.045 7.202 3.399 1.00 1.00 H new ATOM 0 HG21 VAL A 66 71.073 8.253 5.445 1.00 1.00 H new ATOM 0 HG22 VAL A 66 69.890 6.956 5.736 1.00 1.00 H new ATOM 0 HG23 VAL A 66 71.621 6.665 6.031 1.00 1.00 H new ATOM 976 N ILE A 67 71.313 4.440 6.131 1.00 1.00 N ATOM 977 CA ILE A 67 72.121 3.750 7.179 1.00 1.00 C ATOM 978 C ILE A 67 71.214 2.748 7.892 1.00 1.00 C ATOM 979 O ILE A 67 70.270 3.122 8.553 1.00 1.00 O ATOM 980 CB ILE A 67 72.659 4.782 8.177 1.00 1.00 C ATOM 981 CG1 ILE A 67 73.906 5.451 7.595 1.00 1.00 C ATOM 982 CG2 ILE A 67 73.022 4.084 9.489 1.00 1.00 C ATOM 983 CD1 ILE A 67 74.356 6.585 8.517 1.00 1.00 C ATOM 0 H ILE A 67 70.445 4.859 6.465 1.00 1.00 H new ATOM 0 HA ILE A 67 72.968 3.232 6.730 1.00 1.00 H new ATOM 0 HB ILE A 67 71.895 5.536 8.366 1.00 1.00 H new ATOM 0 HG12 ILE A 67 74.706 4.719 7.485 1.00 1.00 H new ATOM 0 HG13 ILE A 67 73.691 5.841 6.600 1.00 1.00 H new ATOM 0 HG21 ILE A 67 73.404 4.818 10.198 1.00 1.00 H new ATOM 0 HG22 ILE A 67 72.135 3.606 9.904 1.00 1.00 H new ATOM 0 HG23 ILE A 67 73.786 3.330 9.301 1.00 1.00 H new ATOM 0 HD11 ILE A 67 75.244 7.061 8.102 1.00 1.00 H new ATOM 0 HD12 ILE A 67 73.557 7.321 8.605 1.00 1.00 H new ATOM 0 HD13 ILE A 67 74.588 6.182 9.503 1.00 1.00 H new ATOM 995 N CYS A 68 71.482 1.481 7.744 1.00 1.00 N ATOM 996 CA CYS A 68 70.620 0.449 8.387 1.00 1.00 C ATOM 997 C CYS A 68 71.449 -0.364 9.387 1.00 1.00 C ATOM 998 O CYS A 68 72.658 -0.433 9.290 1.00 1.00 O ATOM 999 CB CYS A 68 70.046 -0.475 7.301 1.00 1.00 C ATOM 1000 SG CYS A 68 70.294 0.279 5.674 1.00 1.00 S ATOM 0 H CYS A 68 72.265 1.114 7.203 1.00 1.00 H new ATOM 0 HA CYS A 68 69.801 0.931 8.920 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.535 -1.448 7.341 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.984 -0.645 7.477 1.00 1.00 H new ATOM 0 HG CYS A 68 69.959 1.534 5.722 1.00 1.00 H new ATOM 1005 N PRO A 69 70.800 -0.965 10.356 1.00 1.00 N ATOM 1006 CA PRO A 69 71.476 -1.768 11.406 1.00 1.00 C ATOM 1007 C PRO A 69 72.691 -2.529 10.866 1.00 1.00 C ATOM 1008 O PRO A 69 73.686 -2.691 11.545 1.00 1.00 O ATOM 1009 CB PRO A 69 70.392 -2.745 11.886 1.00 1.00 C ATOM 1010 CG PRO A 69 69.081 -2.225 11.375 1.00 1.00 C ATOM 1011 CD PRO A 69 69.348 -0.955 10.558 1.00 1.00 C ATOM 0 HA PRO A 69 71.868 -1.137 12.203 1.00 1.00 H new ATOM 0 HB2 PRO A 69 70.583 -3.750 11.508 1.00 1.00 H new ATOM 0 HB3 PRO A 69 70.384 -2.809 12.974 1.00 1.00 H new ATOM 0 HG2 PRO A 69 68.590 -2.977 10.757 1.00 1.00 H new ATOM 0 HG3 PRO A 69 68.410 -2.007 12.206 1.00 1.00 H new ATOM 0 HD2 PRO A 69 68.812 -0.971 9.609 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.025 -0.061 11.092 1.00 1.00 H new ATOM 1019 N TRP A 70 72.617 -2.998 9.653 1.00 1.00 N ATOM 1020 CA TRP A 70 73.766 -3.748 9.072 1.00 1.00 C ATOM 1021 C TRP A 70 74.988 -2.827 9.008 1.00 1.00 C ATOM 1022 O TRP A 70 76.048 -3.211 8.556 1.00 1.00 O ATOM 1023 CB TRP A 70 73.400 -4.214 7.661 1.00 1.00 C ATOM 1024 CG TRP A 70 74.356 -5.273 7.215 1.00 1.00 C ATOM 1025 CD1 TRP A 70 75.401 -5.732 7.941 1.00 1.00 C ATOM 1026 CD2 TRP A 70 74.374 -6.013 5.959 1.00 1.00 C ATOM 1027 NE1 TRP A 70 76.060 -6.705 7.213 1.00 1.00 N ATOM 1028 CE2 TRP A 70 75.466 -6.915 5.984 1.00 1.00 C ATOM 1029 CE3 TRP A 70 73.560 -5.990 4.814 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 75.738 -7.764 4.908 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 73.830 -6.841 3.732 1.00 1.00 C ATOM 1032 CH2 TRP A 70 74.916 -7.726 3.778 1.00 1.00 C ATOM 0 H TRP A 70 71.810 -2.895 9.037 1.00 1.00 H new ATOM 0 HA TRP A 70 73.996 -4.614 9.693 1.00 1.00 H new ATOM 0 HB2 TRP A 70 72.381 -4.602 7.649 1.00 1.00 H new ATOM 0 HB3 TRP A 70 73.428 -3.371 6.971 1.00 1.00 H new ATOM 0 HD1 TRP A 70 75.676 -5.393 8.929 1.00 1.00 H new ATOM 0 HE1 TRP A 70 76.884 -7.207 7.543 1.00 1.00 H new ATOM 0 HE3 TRP A 70 72.720 -5.312 4.767 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 76.576 -8.444 4.949 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 73.197 -6.814 2.858 1.00 1.00 H new ATOM 0 HH2 TRP A 70 75.118 -8.378 2.941 1.00 1.00 H new ATOM 1043 N GLU A 71 74.844 -1.608 9.454 1.00 1.00 N ATOM 1044 CA GLU A 71 75.990 -0.656 9.421 1.00 1.00 C ATOM 1045 C GLU A 71 76.795 -0.795 10.715 1.00 1.00 C ATOM 1046 O GLU A 71 78.002 -0.937 10.694 1.00 1.00 O ATOM 1047 CB GLU A 71 75.454 0.777 9.292 1.00 1.00 C ATOM 1048 CG GLU A 71 75.242 1.116 7.815 1.00 1.00 C ATOM 1049 CD GLU A 71 76.385 2.007 7.326 1.00 1.00 C ATOM 1050 OE1 GLU A 71 76.538 3.090 7.866 1.00 1.00 O ATOM 1051 OE2 GLU A 71 77.088 1.591 6.420 1.00 1.00 O ATOM 0 H GLU A 71 73.979 -1.230 9.841 1.00 1.00 H new ATOM 0 HA GLU A 71 76.633 -0.877 8.569 1.00 1.00 H new ATOM 0 HB2 GLU A 71 74.515 0.875 9.836 1.00 1.00 H new ATOM 0 HB3 GLU A 71 76.156 1.480 9.740 1.00 1.00 H new ATOM 0 HG2 GLU A 71 75.201 0.201 7.223 1.00 1.00 H new ATOM 0 HG3 GLU A 71 74.287 1.625 7.681 1.00 1.00 H new ATOM 1058 N ALA A 72 76.138 -0.764 11.843 1.00 1.00 N ATOM 1059 CA ALA A 72 76.871 -0.903 13.132 1.00 1.00 C ATOM 1060 C ALA A 72 77.299 -2.360 13.306 1.00 1.00 C ATOM 1061 O ALA A 72 77.062 -2.970 14.330 1.00 1.00 O ATOM 1062 CB ALA A 72 75.960 -0.497 14.292 1.00 1.00 C ATOM 0 H ALA A 72 75.128 -0.649 11.927 1.00 1.00 H new ATOM 0 HA ALA A 72 77.749 -0.257 13.125 1.00 1.00 H new ATOM 0 HB1 ALA A 72 76.501 -0.600 15.233 1.00 1.00 H new ATOM 0 HB2 ALA A 72 75.649 0.540 14.164 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.080 -1.141 14.306 1.00 1.00 H new ATOM 1068 N CYS A 73 77.927 -2.922 12.311 1.00 1.00 N ATOM 1069 CA CYS A 73 78.370 -4.340 12.413 1.00 1.00 C ATOM 1070 C CYS A 73 79.118 -4.546 13.733 1.00 1.00 C ATOM 1071 O CYS A 73 79.409 -5.659 14.124 1.00 1.00 O ATOM 1072 CB CYS A 73 79.299 -4.667 11.241 1.00 1.00 C ATOM 1073 SG CYS A 73 78.388 -4.501 9.686 1.00 1.00 S ATOM 0 H CYS A 73 78.153 -2.460 11.430 1.00 1.00 H new ATOM 0 HA CYS A 73 77.501 -4.998 12.382 1.00 1.00 H new ATOM 0 HB2 CYS A 73 80.158 -3.996 11.245 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.686 -5.681 11.342 1.00 1.00 H new ATOM 0 HG CYS A 73 77.345 -3.747 9.872 1.00 1.00 H new ATOM 1078 N ASN A 74 79.426 -3.480 14.423 1.00 1.00 N ATOM 1079 CA ASN A 74 80.151 -3.606 15.719 1.00 1.00 C ATOM 1080 C ASN A 74 81.569 -4.116 15.458 1.00 1.00 C ATOM 1081 O ASN A 74 82.512 -3.718 16.113 1.00 1.00 O ATOM 1082 CB ASN A 74 79.406 -4.588 16.633 1.00 1.00 C ATOM 1083 CG ASN A 74 79.762 -4.297 18.092 1.00 1.00 C ATOM 1084 OD1 ASN A 74 80.641 -3.506 18.369 1.00 1.00 O ATOM 1085 ND2 ASN A 74 79.110 -4.907 19.044 1.00 1.00 N ATOM 0 H ASN A 74 79.205 -2.524 14.143 1.00 1.00 H new ATOM 0 HA ASN A 74 80.200 -2.632 16.206 1.00 1.00 H new ATOM 0 HB2 ASN A 74 78.330 -4.495 16.485 1.00 1.00 H new ATOM 0 HB3 ASN A 74 79.675 -5.613 16.379 1.00 1.00 H new ATOM 0 HD21 ASN A 74 79.339 -4.719 20.020 1.00 1.00 H new ATOM 0 HD22 ASN A 74 78.372 -5.571 18.812 1.00 1.00 H new ATOM 1092 N HIS A 75 81.727 -4.988 14.500 1.00 1.00 N ATOM 1093 CA HIS A 75 83.081 -5.523 14.183 1.00 1.00 C ATOM 1094 C HIS A 75 83.552 -4.935 12.851 1.00 1.00 C ATOM 1095 O HIS A 75 83.992 -5.646 11.972 1.00 1.00 O ATOM 1096 CB HIS A 75 83.009 -7.046 14.068 1.00 1.00 C ATOM 1097 CG HIS A 75 81.916 -7.425 13.107 1.00 1.00 C ATOM 1098 ND1 HIS A 75 80.632 -7.735 13.533 1.00 1.00 N ATOM 1099 CD2 HIS A 75 81.898 -7.549 11.739 1.00 1.00 C ATOM 1100 CE1 HIS A 75 79.902 -8.027 12.442 1.00 1.00 C ATOM 1101 NE2 HIS A 75 80.625 -7.929 11.325 1.00 1.00 N ATOM 0 H HIS A 75 80.972 -5.355 13.920 1.00 1.00 H new ATOM 0 HA HIS A 75 83.780 -5.250 14.974 1.00 1.00 H new ATOM 0 HB2 HIS A 75 83.964 -7.441 13.723 1.00 1.00 H new ATOM 0 HB3 HIS A 75 82.817 -7.487 15.046 1.00 1.00 H new ATOM 0 HD2 HIS A 75 82.741 -7.378 11.086 1.00 1.00 H new ATOM 0 HE1 HIS A 75 78.859 -8.306 12.467 1.00 1.00 H new ATOM 0 HE2 HIS A 75 80.311 -8.097 10.369 1.00 1.00 H new ATOM 1110 N CYS A 76 83.459 -3.642 12.694 1.00 1.00 N ATOM 1111 CA CYS A 76 83.898 -3.012 11.416 1.00 1.00 C ATOM 1112 C CYS A 76 85.300 -3.510 11.059 1.00 1.00 C ATOM 1113 O CYS A 76 86.293 -2.900 11.403 1.00 1.00 O ATOM 1114 CB CYS A 76 83.920 -1.488 11.579 1.00 1.00 C ATOM 1115 SG CYS A 76 82.392 -0.787 10.907 1.00 1.00 S ATOM 0 H CYS A 76 83.098 -2.995 13.395 1.00 1.00 H new ATOM 0 HA CYS A 76 83.204 -3.281 10.620 1.00 1.00 H new ATOM 0 HB2 CYS A 76 84.021 -1.226 12.632 1.00 1.00 H new ATOM 0 HB3 CYS A 76 84.783 -1.069 11.062 1.00 1.00 H new ATOM 0 HG CYS A 76 82.409 0.505 11.047 1.00 1.00 H new ATOM 1120 N GLU A 77 85.389 -4.615 10.370 1.00 1.00 N ATOM 1121 CA GLU A 77 86.727 -5.152 9.990 1.00 1.00 C ATOM 1122 C GLU A 77 87.339 -4.269 8.902 1.00 1.00 C ATOM 1123 O GLU A 77 86.650 -3.528 8.229 1.00 1.00 O ATOM 1124 CB GLU A 77 86.570 -6.579 9.460 1.00 1.00 C ATOM 1125 CG GLU A 77 86.396 -7.545 10.634 1.00 1.00 C ATOM 1126 CD GLU A 77 87.733 -7.717 11.356 1.00 1.00 C ATOM 1127 OE1 GLU A 77 88.577 -8.429 10.837 1.00 1.00 O ATOM 1128 OE2 GLU A 77 87.890 -7.135 12.417 1.00 1.00 O ATOM 0 H GLU A 77 84.593 -5.169 10.054 1.00 1.00 H new ATOM 0 HA GLU A 77 87.379 -5.158 10.863 1.00 1.00 H new ATOM 0 HB2 GLU A 77 85.708 -6.638 8.796 1.00 1.00 H new ATOM 0 HB3 GLU A 77 87.445 -6.858 8.873 1.00 1.00 H new ATOM 0 HG2 GLU A 77 85.644 -7.163 11.325 1.00 1.00 H new ATOM 0 HG3 GLU A 77 86.038 -8.510 10.275 1.00 1.00 H new ATOM 1135 N LEU A 78 88.628 -4.339 8.724 1.00 1.00 N ATOM 1136 CA LEU A 78 89.282 -3.501 7.680 1.00 1.00 C ATOM 1137 C LEU A 78 88.764 -3.902 6.296 1.00 1.00 C ATOM 1138 O LEU A 78 87.573 -3.989 6.067 1.00 1.00 O ATOM 1139 CB LEU A 78 90.799 -3.708 7.740 1.00 1.00 C ATOM 1140 CG LEU A 78 91.501 -2.612 6.937 1.00 1.00 C ATOM 1141 CD1 LEU A 78 91.745 -1.397 7.834 1.00 1.00 C ATOM 1142 CD2 LEU A 78 92.841 -3.139 6.420 1.00 1.00 C ATOM 0 H LEU A 78 89.258 -4.940 9.256 1.00 1.00 H new ATOM 0 HA LEU A 78 89.049 -2.451 7.859 1.00 1.00 H new ATOM 0 HB2 LEU A 78 91.138 -3.687 8.776 1.00 1.00 H new ATOM 0 HB3 LEU A 78 91.058 -4.688 7.340 1.00 1.00 H new ATOM 0 HG LEU A 78 90.873 -2.321 6.095 1.00 1.00 H new ATOM 0 HD11 LEU A 78 92.245 -0.616 7.261 1.00 1.00 H new ATOM 0 HD12 LEU A 78 90.791 -1.021 8.204 1.00 1.00 H new ATOM 0 HD13 LEU A 78 92.372 -1.687 8.677 1.00 1.00 H new ATOM 0 HD21 LEU A 78 93.342 -2.359 5.847 1.00 1.00 H new ATOM 0 HD22 LEU A 78 93.467 -3.430 7.263 1.00 1.00 H new ATOM 0 HD23 LEU A 78 92.669 -4.005 5.780 1.00 1.00 H new