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 73 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 74 ASN :FLIP amide:sc= -1.37 F(o=-2.5!,f=-1.4) USER MOD Single : A 60 CYS SG : rot -109:sc= 0.00684 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.00601 USER MOD Single : A 68 CYS SG : rot 11:sc= -0.197 USER MOD Single : A 75 HIS : no HD1:sc= -0.436 K(o=-0.44,f=-1.5) USER MOD Single : A 76 CYS SG : rot 83:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 77.735 -3.219 4.695 1.00 1.00 N ATOM 878 CA GLY A 59 76.330 -3.171 5.190 1.00 1.00 C ATOM 879 C GLY A 59 76.143 -1.956 6.101 1.00 1.00 C ATOM 880 O GLY A 59 76.948 -1.046 6.116 1.00 1.00 O ATOM 0 HA2 GLY A 59 75.640 -3.116 4.348 1.00 1.00 H new ATOM 0 HA3 GLY A 59 76.095 -4.085 5.735 1.00 1.00 H new ATOM 884 N CYS A 60 75.082 -1.936 6.861 1.00 1.00 N ATOM 885 CA CYS A 60 74.834 -0.783 7.772 1.00 1.00 C ATOM 886 C CYS A 60 73.798 -1.182 8.825 1.00 1.00 C ATOM 887 O CYS A 60 73.923 -2.198 9.477 1.00 1.00 O ATOM 888 CB CYS A 60 74.311 0.404 6.960 1.00 1.00 C ATOM 889 SG CYS A 60 74.359 1.901 7.977 1.00 1.00 S ATOM 0 H CYS A 60 74.375 -2.670 6.890 1.00 1.00 H new ATOM 0 HA CYS A 60 75.763 -0.501 8.267 1.00 1.00 H new ATOM 0 HB2 CYS A 60 74.917 0.541 6.064 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.291 0.210 6.628 1.00 1.00 H new ATOM 0 HG CYS A 60 73.147 2.254 8.287 1.00 1.00 H new ATOM 894 N GLY A 61 72.771 -0.393 8.995 1.00 1.00 N ATOM 895 CA GLY A 61 71.728 -0.734 10.005 1.00 1.00 C ATOM 896 C GLY A 61 70.623 -1.552 9.337 1.00 1.00 C ATOM 897 O GLY A 61 70.605 -2.764 9.408 1.00 1.00 O ATOM 0 H GLY A 61 72.609 0.472 8.479 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.171 -1.301 10.824 1.00 1.00 H new ATOM 0 HA3 GLY A 61 71.312 0.177 10.436 1.00 1.00 H new ATOM 901 N THR A 62 69.700 -0.896 8.687 1.00 1.00 N ATOM 902 CA THR A 62 68.593 -1.631 8.010 1.00 1.00 C ATOM 903 C THR A 62 68.201 -0.894 6.728 1.00 1.00 C ATOM 904 O THR A 62 67.097 -1.024 6.239 1.00 1.00 O ATOM 905 CB THR A 62 67.385 -1.702 8.946 1.00 1.00 C ATOM 906 OG1 THR A 62 66.737 -0.438 8.976 1.00 1.00 O ATOM 907 CG2 THR A 62 67.850 -2.073 10.355 1.00 1.00 C ATOM 0 H THR A 62 69.665 0.119 8.595 1.00 1.00 H new ATOM 0 HA THR A 62 68.923 -2.640 7.762 1.00 1.00 H new ATOM 0 HB THR A 62 66.689 -2.459 8.585 1.00 1.00 H new ATOM 0 HG1 THR A 62 65.962 -0.482 9.574 1.00 1.00 H new ATOM 0 HG21 THR A 62 66.989 -2.123 11.021 1.00 1.00 H new ATOM 0 HG22 THR A 62 68.347 -3.043 10.331 1.00 1.00 H new ATOM 0 HG23 THR A 62 68.546 -1.318 10.719 1.00 1.00 H new ATOM 915 N ASP A 63 69.099 -0.122 6.179 1.00 1.00 N ATOM 916 CA ASP A 63 68.779 0.618 4.927 1.00 1.00 C ATOM 917 C ASP A 63 68.674 -0.373 3.766 1.00 1.00 C ATOM 918 O ASP A 63 69.151 -0.123 2.678 1.00 1.00 O ATOM 919 CB ASP A 63 69.888 1.632 4.635 1.00 1.00 C ATOM 920 CG ASP A 63 70.163 2.463 5.890 1.00 1.00 C ATOM 921 OD1 ASP A 63 70.824 1.954 6.780 1.00 1.00 O ATOM 922 OD2 ASP A 63 69.709 3.594 5.939 1.00 1.00 O ATOM 0 H ASP A 63 70.040 0.028 6.544 1.00 1.00 H new ATOM 0 HA ASP A 63 67.831 1.143 5.045 1.00 1.00 H new ATOM 0 HB2 ASP A 63 70.795 1.115 4.322 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.593 2.283 3.812 1.00 1.00 H new ATOM 927 N ILE A 64 68.054 -1.499 3.996 1.00 1.00 N ATOM 928 CA ILE A 64 67.914 -2.517 2.914 1.00 1.00 C ATOM 929 C ILE A 64 69.287 -2.961 2.433 1.00 1.00 C ATOM 930 O ILE A 64 69.803 -2.467 1.454 1.00 1.00 O ATOM 931 CB ILE A 64 67.135 -1.940 1.734 1.00 1.00 C ATOM 932 CG1 ILE A 64 65.865 -1.257 2.248 1.00 1.00 C ATOM 933 CG2 ILE A 64 66.753 -3.068 0.773 1.00 1.00 C ATOM 934 CD1 ILE A 64 64.840 -2.320 2.649 1.00 1.00 C ATOM 0 H ILE A 64 67.637 -1.759 4.890 1.00 1.00 H new ATOM 0 HA ILE A 64 67.373 -3.372 3.319 1.00 1.00 H new ATOM 0 HB ILE A 64 67.755 -1.212 1.211 1.00 1.00 H new ATOM 0 HG12 ILE A 64 66.101 -0.623 3.103 1.00 1.00 H new ATOM 0 HG13 ILE A 64 65.450 -0.609 1.476 1.00 1.00 H new ATOM 0 HG21 ILE A 64 66.197 -2.656 -0.069 1.00 1.00 H new ATOM 0 HG22 ILE A 64 67.656 -3.556 0.407 1.00 1.00 H new ATOM 0 HG23 ILE A 64 66.133 -3.797 1.295 1.00 1.00 H new ATOM 0 HD11 ILE A 64 63.936 -1.834 3.015 1.00 1.00 H new ATOM 0 HD12 ILE A 64 64.596 -2.935 1.783 1.00 1.00 H new ATOM 0 HD13 ILE A 64 65.257 -2.949 3.435 1.00 1.00 H new ATOM 946 N THR A 65 69.875 -3.910 3.097 1.00 1.00 N ATOM 947 CA THR A 65 71.201 -4.395 2.650 1.00 1.00 C ATOM 948 C THR A 65 71.019 -5.125 1.324 1.00 1.00 C ATOM 949 O THR A 65 70.359 -4.634 0.430 1.00 1.00 O ATOM 950 CB THR A 65 71.785 -5.351 3.694 1.00 1.00 C ATOM 951 OG1 THR A 65 71.514 -4.851 4.995 1.00 1.00 O ATOM 952 CG2 THR A 65 73.297 -5.466 3.494 1.00 1.00 C ATOM 0 H THR A 65 69.496 -4.368 3.926 1.00 1.00 H new ATOM 0 HA THR A 65 71.886 -3.556 2.527 1.00 1.00 H new ATOM 0 HB THR A 65 71.330 -6.335 3.581 1.00 1.00 H new ATOM 0 HG1 THR A 65 71.886 -5.463 5.664 1.00 1.00 H new ATOM 0 HG21 THR A 65 73.712 -6.147 4.238 1.00 1.00 H new ATOM 0 HG22 THR A 65 73.504 -5.850 2.495 1.00 1.00 H new ATOM 0 HG23 THR A 65 73.755 -4.483 3.607 1.00 1.00 H new ATOM 960 N VAL A 66 71.585 -6.294 1.189 1.00 1.00 N ATOM 961 CA VAL A 66 71.433 -7.058 -0.083 1.00 1.00 C ATOM 962 C VAL A 66 71.436 -6.088 -1.267 1.00 1.00 C ATOM 963 O VAL A 66 72.475 -5.740 -1.791 1.00 1.00 O ATOM 964 CB VAL A 66 70.115 -7.834 -0.054 1.00 1.00 C ATOM 965 CG1 VAL A 66 70.015 -8.718 -1.299 1.00 1.00 C ATOM 966 CG2 VAL A 66 70.069 -8.712 1.198 1.00 1.00 C ATOM 0 H VAL A 66 72.147 -6.754 1.906 1.00 1.00 H new ATOM 0 HA VAL A 66 72.262 -7.757 -0.190 1.00 1.00 H new ATOM 0 HB VAL A 66 69.281 -7.133 -0.039 1.00 1.00 H new ATOM 0 HG11 VAL A 66 69.076 -9.271 -1.278 1.00 1.00 H new ATOM 0 HG12 VAL A 66 70.049 -8.094 -2.192 1.00 1.00 H new ATOM 0 HG13 VAL A 66 70.849 -9.420 -1.315 1.00 1.00 H new ATOM 0 HG21 VAL A 66 69.130 -9.266 1.220 1.00 1.00 H new ATOM 0 HG22 VAL A 66 70.903 -9.413 1.182 1.00 1.00 H new ATOM 0 HG23 VAL A 66 70.141 -8.084 2.086 1.00 1.00 H new ATOM 976 N ILE A 67 70.279 -5.640 -1.688 1.00 1.00 N ATOM 977 CA ILE A 67 70.221 -4.683 -2.832 1.00 1.00 C ATOM 978 C ILE A 67 69.235 -3.548 -2.522 1.00 1.00 C ATOM 979 O ILE A 67 68.065 -3.625 -2.843 1.00 1.00 O ATOM 980 CB ILE A 67 69.762 -5.423 -4.094 1.00 1.00 C ATOM 981 CG1 ILE A 67 70.864 -6.381 -4.551 1.00 1.00 C ATOM 982 CG2 ILE A 67 69.476 -4.411 -5.205 1.00 1.00 C ATOM 983 CD1 ILE A 67 70.292 -7.370 -5.569 1.00 1.00 C ATOM 0 H ILE A 67 69.376 -5.896 -1.289 1.00 1.00 H new ATOM 0 HA ILE A 67 71.213 -4.261 -2.992 1.00 1.00 H new ATOM 0 HB ILE A 67 68.856 -5.987 -3.874 1.00 1.00 H new ATOM 0 HG12 ILE A 67 71.686 -5.820 -4.995 1.00 1.00 H new ATOM 0 HG13 ILE A 67 71.271 -6.919 -3.695 1.00 1.00 H new ATOM 0 HG21 ILE A 67 69.150 -4.938 -6.102 1.00 1.00 H new ATOM 0 HG22 ILE A 67 68.692 -3.727 -4.881 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.382 -3.847 -5.425 1.00 1.00 H new ATOM 0 HD11 ILE A 67 71.077 -8.052 -5.894 1.00 1.00 H new ATOM 0 HD12 ILE A 67 69.484 -7.939 -5.109 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.906 -6.824 -6.430 1.00 1.00 H new ATOM 995 N CYS A 68 69.700 -2.487 -1.918 1.00 1.00 N ATOM 996 CA CYS A 68 68.797 -1.342 -1.612 1.00 1.00 C ATOM 997 C CYS A 68 68.322 -0.710 -2.923 1.00 1.00 C ATOM 998 O CYS A 68 69.021 -0.732 -3.916 1.00 1.00 O ATOM 999 CB CYS A 68 69.564 -0.300 -0.795 1.00 1.00 C ATOM 1000 SG CYS A 68 70.848 0.449 -1.828 1.00 1.00 S ATOM 0 H CYS A 68 70.669 -2.365 -1.623 1.00 1.00 H new ATOM 0 HA CYS A 68 67.937 -1.693 -1.042 1.00 1.00 H new ATOM 0 HB2 CYS A 68 68.881 0.468 -0.431 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.014 -0.768 0.081 1.00 1.00 H new ATOM 0 HG CYS A 68 70.669 0.097 -3.067 1.00 1.00 H new ATOM 1005 N PRO A 69 67.140 -0.142 -2.934 1.00 1.00 N ATOM 1006 CA PRO A 69 66.581 0.508 -4.156 1.00 1.00 C ATOM 1007 C PRO A 69 67.471 1.655 -4.647 1.00 1.00 C ATOM 1008 O PRO A 69 67.261 2.207 -5.709 1.00 1.00 O ATOM 1009 CB PRO A 69 65.205 1.033 -3.713 1.00 1.00 C ATOM 1010 CG PRO A 69 65.234 1.040 -2.219 1.00 1.00 C ATOM 1011 CD PRO A 69 66.217 -0.052 -1.794 1.00 1.00 C ATOM 0 HA PRO A 69 66.517 -0.188 -4.992 1.00 1.00 H new ATOM 0 HB2 PRO A 69 65.023 2.034 -4.105 1.00 1.00 H new ATOM 0 HB3 PRO A 69 64.404 0.394 -4.086 1.00 1.00 H new ATOM 0 HG2 PRO A 69 65.550 2.013 -1.843 1.00 1.00 H new ATOM 0 HG3 PRO A 69 64.242 0.847 -1.812 1.00 1.00 H new ATOM 0 HD2 PRO A 69 66.739 0.213 -0.874 1.00 1.00 H new ATOM 0 HD3 PRO A 69 65.710 -1.000 -1.611 1.00 1.00 H new ATOM 1019 N TRP A 70 68.467 2.009 -3.882 1.00 1.00 N ATOM 1020 CA TRP A 70 69.378 3.112 -4.301 1.00 1.00 C ATOM 1021 C TRP A 70 70.385 2.562 -5.317 1.00 1.00 C ATOM 1022 O TRP A 70 71.092 3.298 -5.975 1.00 1.00 O ATOM 1023 CB TRP A 70 70.123 3.642 -3.068 1.00 1.00 C ATOM 1024 CG TRP A 70 70.523 5.065 -3.293 1.00 1.00 C ATOM 1025 CD1 TRP A 70 70.570 5.678 -4.498 1.00 1.00 C ATOM 1026 CD2 TRP A 70 70.932 6.062 -2.310 1.00 1.00 C ATOM 1027 NE1 TRP A 70 70.981 6.985 -4.319 1.00 1.00 N ATOM 1028 CE2 TRP A 70 71.217 7.271 -2.990 1.00 1.00 C ATOM 1029 CE3 TRP A 70 71.082 6.035 -0.913 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 71.636 8.414 -2.303 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 71.502 7.180 -0.221 1.00 1.00 C ATOM 1032 CH2 TRP A 70 71.779 8.367 -0.913 1.00 1.00 C ATOM 0 H TRP A 70 68.690 1.581 -2.983 1.00 1.00 H new ATOM 0 HA TRP A 70 68.807 3.922 -4.754 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.486 3.568 -2.187 1.00 1.00 H new ATOM 0 HB3 TRP A 70 71.006 3.032 -2.875 1.00 1.00 H new ATOM 0 HD1 TRP A 70 70.326 5.220 -5.445 1.00 1.00 H new ATOM 0 HE1 TRP A 70 71.096 7.657 -5.078 1.00 1.00 H new ATOM 0 HE3 TRP A 70 70.872 5.126 -0.369 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 71.848 9.326 -2.842 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 71.613 7.147 0.853 1.00 1.00 H new ATOM 0 HH2 TRP A 70 72.103 9.245 -0.373 1.00 1.00 H new ATOM 1043 N GLU A 71 70.455 1.265 -5.445 1.00 1.00 N ATOM 1044 CA GLU A 71 71.414 0.659 -6.411 1.00 1.00 C ATOM 1045 C GLU A 71 70.727 0.479 -7.768 1.00 1.00 C ATOM 1046 O GLU A 71 71.369 0.442 -8.799 1.00 1.00 O ATOM 1047 CB GLU A 71 71.868 -0.704 -5.881 1.00 1.00 C ATOM 1048 CG GLU A 71 72.897 -0.501 -4.768 1.00 1.00 C ATOM 1049 CD GLU A 71 74.215 -0.013 -5.373 1.00 1.00 C ATOM 1050 OE1 GLU A 71 74.760 -0.720 -6.205 1.00 1.00 O ATOM 1051 OE2 GLU A 71 74.657 1.059 -4.993 1.00 1.00 O ATOM 0 H GLU A 71 69.888 0.598 -4.921 1.00 1.00 H new ATOM 0 HA GLU A 71 72.279 1.312 -6.529 1.00 1.00 H new ATOM 0 HB2 GLU A 71 71.012 -1.262 -5.502 1.00 1.00 H new ATOM 0 HB3 GLU A 71 72.301 -1.294 -6.688 1.00 1.00 H new ATOM 0 HG2 GLU A 71 72.527 0.225 -4.044 1.00 1.00 H new ATOM 0 HG3 GLU A 71 73.056 -1.436 -4.230 1.00 1.00 H new ATOM 1058 N ALA A 72 69.427 0.366 -7.776 1.00 1.00 N ATOM 1059 CA ALA A 72 68.703 0.188 -9.067 1.00 1.00 C ATOM 1060 C ALA A 72 68.984 1.383 -9.980 1.00 1.00 C ATOM 1061 O ALA A 72 68.591 1.404 -11.129 1.00 1.00 O ATOM 1062 CB ALA A 72 67.199 0.093 -8.799 1.00 1.00 C ATOM 0 H ALA A 72 68.835 0.389 -6.946 1.00 1.00 H new ATOM 0 HA ALA A 72 69.045 -0.727 -9.552 1.00 1.00 H new ATOM 0 HB1 ALA A 72 66.669 -0.037 -9.742 1.00 1.00 H new ATOM 0 HB2 ALA A 72 66.998 -0.759 -8.149 1.00 1.00 H new ATOM 0 HB3 ALA A 72 66.857 1.007 -8.314 1.00 1.00 H new ATOM 1068 N CYS A 73 69.661 2.379 -9.478 1.00 1.00 N ATOM 1069 CA CYS A 73 69.967 3.571 -10.318 1.00 1.00 C ATOM 1070 C CYS A 73 71.048 3.212 -11.339 1.00 1.00 C ATOM 1071 O CYS A 73 70.972 3.584 -12.493 1.00 1.00 O ATOM 1072 CB CYS A 73 70.464 4.709 -9.424 1.00 1.00 C ATOM 1073 SG CYS A 73 70.942 6.122 -10.450 1.00 1.00 S ATOM 0 H CYS A 73 70.015 2.419 -8.522 1.00 1.00 H new ATOM 0 HA CYS A 73 69.066 3.888 -10.842 1.00 1.00 H new ATOM 0 HB2 CYS A 73 69.682 5.003 -8.724 1.00 1.00 H new ATOM 0 HB3 CYS A 73 71.314 4.374 -8.830 1.00 1.00 H new ATOM 0 HG CYS A 73 71.362 7.088 -9.689 1.00 1.00 H new ATOM 1078 N ASN A 74 72.054 2.490 -10.921 1.00 1.00 N ATOM 1079 CA ASN A 74 73.147 2.100 -11.861 1.00 1.00 C ATOM 1080 C ASN A 74 73.481 0.620 -11.660 1.00 1.00 C ATOM 1081 O ASN A 74 73.302 0.074 -10.589 1.00 1.00 O ATOM 1082 CB ASN A 74 74.393 2.947 -11.573 1.00 1.00 C ATOM 1083 CG ASN A 74 74.256 4.310 -12.255 1.00 1.00 C ATOM 1084 OD1 ASN A 74 73.164 4.589 -12.913 1.00 1.00 O flip ATOM 1085 ND2 ASN A 74 75.151 5.128 -12.188 1.00 1.00 N flip ATOM 0 H ASN A 74 72.166 2.152 -9.965 1.00 1.00 H new ATOM 0 HA ASN A 74 72.823 2.266 -12.888 1.00 1.00 H new ATOM 0 HB2 ASN A 74 74.516 3.078 -10.498 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.285 2.436 -11.936 1.00 1.00 H new ATOM 0 HD21 ASN A 74 76.004 4.909 -11.674 1.00 1.00 H new ATOM 0 HD22 ASN A 74 75.050 6.034 -12.646 1.00 1.00 H new ATOM 1092 N HIS A 75 73.968 -0.033 -12.680 1.00 1.00 N ATOM 1093 CA HIS A 75 74.316 -1.475 -12.544 1.00 1.00 C ATOM 1094 C HIS A 75 75.564 -1.615 -11.671 1.00 1.00 C ATOM 1095 O HIS A 75 76.362 -2.513 -11.854 1.00 1.00 O ATOM 1096 CB HIS A 75 74.596 -2.064 -13.929 1.00 1.00 C ATOM 1097 CG HIS A 75 73.302 -2.219 -14.680 1.00 1.00 C ATOM 1098 ND1 HIS A 75 72.234 -1.353 -14.500 1.00 1.00 N ATOM 1099 CD2 HIS A 75 72.889 -3.135 -15.618 1.00 1.00 C ATOM 1100 CE1 HIS A 75 71.240 -1.759 -15.309 1.00 1.00 C ATOM 1101 NE2 HIS A 75 71.587 -2.840 -16.010 1.00 1.00 N ATOM 0 H HIS A 75 74.140 0.370 -13.601 1.00 1.00 H new ATOM 0 HA HIS A 75 73.485 -2.009 -12.082 1.00 1.00 H new ATOM 0 HB2 HIS A 75 75.274 -1.414 -14.482 1.00 1.00 H new ATOM 0 HB3 HIS A 75 75.090 -3.031 -13.832 1.00 1.00 H new ATOM 0 HD2 HIS A 75 73.483 -3.956 -15.992 1.00 1.00 H new ATOM 0 HE1 HIS A 75 70.280 -1.271 -15.382 1.00 1.00 H new ATOM 0 HE2 HIS A 75 71.018 -3.344 -16.690 1.00 1.00 H new ATOM 1110 N CYS A 76 75.743 -0.732 -10.727 1.00 1.00 N ATOM 1111 CA CYS A 76 76.943 -0.813 -9.849 1.00 1.00 C ATOM 1112 C CYS A 76 78.206 -0.713 -10.707 1.00 1.00 C ATOM 1113 O CYS A 76 79.313 -0.805 -10.215 1.00 1.00 O ATOM 1114 CB CYS A 76 76.934 -2.148 -9.095 1.00 1.00 C ATOM 1115 SG CYS A 76 77.177 -1.844 -7.327 1.00 1.00 S ATOM 0 H CYS A 76 75.110 0.042 -10.526 1.00 1.00 H new ATOM 0 HA CYS A 76 76.928 0.006 -9.130 1.00 1.00 H new ATOM 0 HB2 CYS A 76 75.988 -2.664 -9.259 1.00 1.00 H new ATOM 0 HB3 CYS A 76 77.722 -2.798 -9.475 1.00 1.00 H new ATOM 0 HG CYS A 76 76.038 -1.539 -6.779 1.00 1.00 H new ATOM 1120 N GLU A 77 78.046 -0.523 -11.989 1.00 1.00 N ATOM 1121 CA GLU A 77 79.233 -0.415 -12.881 1.00 1.00 C ATOM 1122 C GLU A 77 80.118 0.741 -12.409 1.00 1.00 C ATOM 1123 O GLU A 77 79.753 1.497 -11.530 1.00 1.00 O ATOM 1124 CB GLU A 77 78.764 -0.159 -14.323 1.00 1.00 C ATOM 1125 CG GLU A 77 79.343 -1.232 -15.248 1.00 1.00 C ATOM 1126 CD GLU A 77 78.658 -2.571 -14.967 1.00 1.00 C ATOM 1127 OE1 GLU A 77 79.059 -3.233 -14.025 1.00 1.00 O ATOM 1128 OE2 GLU A 77 77.744 -2.912 -15.700 1.00 1.00 O ATOM 0 H GLU A 77 77.143 -0.438 -12.456 1.00 1.00 H new ATOM 0 HA GLU A 77 79.805 -1.342 -12.848 1.00 1.00 H new ATOM 0 HB2 GLU A 77 77.675 -0.173 -14.370 1.00 1.00 H new ATOM 0 HB3 GLU A 77 79.085 0.830 -14.651 1.00 1.00 H new ATOM 0 HG2 GLU A 77 79.195 -0.947 -16.290 1.00 1.00 H new ATOM 0 HG3 GLU A 77 80.418 -1.321 -15.091 1.00 1.00 H new ATOM 1135 N LEU A 78 81.278 0.884 -12.987 1.00 1.00 N ATOM 1136 CA LEU A 78 82.188 1.990 -12.576 1.00 1.00 C ATOM 1137 C LEU A 78 83.081 2.373 -13.759 1.00 1.00 C ATOM 1138 O LEU A 78 83.993 3.166 -13.629 1.00 1.00 O ATOM 1139 CB LEU A 78 83.055 1.530 -11.398 1.00 1.00 C ATOM 1140 CG LEU A 78 83.363 0.038 -11.540 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.041 -0.218 -12.887 1.00 1.00 C ATOM 1142 CD2 LEU A 78 84.296 -0.398 -10.409 1.00 1.00 C ATOM 0 H LEU A 78 81.636 0.281 -13.728 1.00 1.00 H new ATOM 0 HA LEU A 78 81.600 2.855 -12.270 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.982 2.102 -11.371 1.00 1.00 H new ATOM 0 HB3 LEU A 78 82.537 1.717 -10.457 1.00 1.00 H new ATOM 0 HG LEU A 78 82.435 -0.531 -11.487 1.00 1.00 H new ATOM 0 HD11 LEU A 78 84.260 -1.281 -12.988 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.377 0.094 -13.693 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.969 0.351 -12.941 1.00 1.00 H new ATOM 0 HD21 LEU A 78 84.517 -1.461 -10.509 1.00 1.00 H new ATOM 0 HD22 LEU A 78 85.224 0.172 -10.463 1.00 1.00 H new ATOM 0 HD23 LEU A 78 83.813 -0.216 -9.449 1.00 1.00 H new