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= 0.016 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot 180:sc= 0.257 USER MOD Single : A 73 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= -0.585! C(o=-0.59!,f=-4.3!) USER MOD Single : A 75 HIS : no HD1:sc= -0.215 X(o=-0.22,f=-0.0021) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 68.174 5.862 8.776 1.00 1.00 N ATOM 878 CA GLY A 59 68.554 5.607 7.356 1.00 1.00 C ATOM 879 C GLY A 59 69.598 4.492 7.304 1.00 1.00 C ATOM 880 O GLY A 59 69.396 3.468 6.681 1.00 1.00 O ATOM 0 HA2 GLY A 59 67.674 5.324 6.777 1.00 1.00 H new ATOM 0 HA3 GLY A 59 68.953 6.516 6.906 1.00 1.00 H new ATOM 884 N CYS A 60 70.712 4.679 7.957 1.00 1.00 N ATOM 885 CA CYS A 60 71.766 3.627 7.949 1.00 1.00 C ATOM 886 C CYS A 60 71.437 2.580 9.016 1.00 1.00 C ATOM 887 O CYS A 60 71.581 1.393 8.802 1.00 1.00 O ATOM 888 CB CYS A 60 73.126 4.265 8.249 1.00 1.00 C ATOM 889 SG CYS A 60 74.402 3.468 7.244 1.00 1.00 S ATOM 0 H CYS A 60 70.937 5.515 8.496 1.00 1.00 H new ATOM 0 HA CYS A 60 71.804 3.149 6.970 1.00 1.00 H new ATOM 0 HB2 CYS A 60 73.094 5.333 8.034 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.363 4.160 9.308 1.00 1.00 H new ATOM 0 HG CYS A 60 75.556 4.011 7.497 1.00 1.00 H new ATOM 894 N GLY A 61 70.990 3.017 10.161 1.00 1.00 N ATOM 895 CA GLY A 61 70.639 2.060 11.249 1.00 1.00 C ATOM 896 C GLY A 61 71.719 0.985 11.365 1.00 1.00 C ATOM 897 O GLY A 61 71.578 -0.107 10.852 1.00 1.00 O ATOM 0 H GLY A 61 70.852 4.001 10.391 1.00 1.00 H new ATOM 0 HA2 GLY A 61 70.540 2.592 12.195 1.00 1.00 H new ATOM 0 HA3 GLY A 61 69.674 1.597 11.041 1.00 1.00 H new ATOM 901 N THR A 62 72.796 1.280 12.039 1.00 1.00 N ATOM 902 CA THR A 62 73.878 0.268 12.187 1.00 1.00 C ATOM 903 C THR A 62 73.397 -0.854 13.110 1.00 1.00 C ATOM 904 O THR A 62 74.178 -1.486 13.794 1.00 1.00 O ATOM 905 CB THR A 62 75.122 0.930 12.785 1.00 1.00 C ATOM 906 OG1 THR A 62 74.741 1.737 13.890 1.00 1.00 O ATOM 907 CG2 THR A 62 75.800 1.800 11.725 1.00 1.00 C ATOM 0 H THR A 62 72.973 2.176 12.493 1.00 1.00 H new ATOM 0 HA THR A 62 74.127 -0.146 11.210 1.00 1.00 H new ATOM 0 HB THR A 62 75.818 0.161 13.119 1.00 1.00 H new ATOM 0 HG1 THR A 62 75.536 2.160 14.275 1.00 1.00 H new ATOM 0 HG21 THR A 62 76.685 2.271 12.152 1.00 1.00 H new ATOM 0 HG22 THR A 62 76.092 1.180 10.878 1.00 1.00 H new ATOM 0 HG23 THR A 62 75.106 2.571 11.389 1.00 1.00 H new ATOM 915 N ASP A 63 72.116 -1.107 13.133 1.00 1.00 N ATOM 916 CA ASP A 63 71.587 -2.188 14.010 1.00 1.00 C ATOM 917 C ASP A 63 72.363 -3.478 13.742 1.00 1.00 C ATOM 918 O ASP A 63 72.454 -4.345 14.589 1.00 1.00 O ATOM 919 CB ASP A 63 70.099 -2.409 13.713 1.00 1.00 C ATOM 920 CG ASP A 63 69.269 -1.351 14.443 1.00 1.00 C ATOM 921 OD1 ASP A 63 69.802 -0.285 14.704 1.00 1.00 O ATOM 922 OD2 ASP A 63 68.116 -1.626 14.730 1.00 1.00 O ATOM 0 H ASP A 63 71.415 -0.612 12.583 1.00 1.00 H new ATOM 0 HA ASP A 63 71.705 -1.902 15.055 1.00 1.00 H new ATOM 0 HB2 ASP A 63 69.919 -2.350 12.640 1.00 1.00 H new ATOM 0 HB3 ASP A 63 69.798 -3.407 14.033 1.00 1.00 H new ATOM 927 N ILE A 64 72.934 -3.611 12.574 1.00 1.00 N ATOM 928 CA ILE A 64 73.713 -4.844 12.263 1.00 1.00 C ATOM 929 C ILE A 64 74.909 -4.496 11.379 1.00 1.00 C ATOM 930 O ILE A 64 75.816 -5.286 11.209 1.00 1.00 O ATOM 931 CB ILE A 64 72.821 -5.874 11.574 1.00 1.00 C ATOM 932 CG1 ILE A 64 71.950 -6.574 12.620 1.00 1.00 C ATOM 933 CG2 ILE A 64 73.693 -6.910 10.862 1.00 1.00 C ATOM 934 CD1 ILE A 64 71.064 -7.615 11.933 1.00 1.00 C ATOM 0 H ILE A 64 72.895 -2.921 11.824 1.00 1.00 H new ATOM 0 HA ILE A 64 74.080 -5.275 13.195 1.00 1.00 H new ATOM 0 HB ILE A 64 72.184 -5.373 10.845 1.00 1.00 H new ATOM 0 HG12 ILE A 64 72.579 -7.054 13.370 1.00 1.00 H new ATOM 0 HG13 ILE A 64 71.333 -5.843 13.142 1.00 1.00 H new ATOM 0 HG21 ILE A 64 73.056 -7.645 10.370 1.00 1.00 H new ATOM 0 HG22 ILE A 64 74.315 -6.412 10.118 1.00 1.00 H new ATOM 0 HG23 ILE A 64 74.330 -7.411 11.590 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.444 -8.113 12.678 1.00 1.00 H new ATOM 0 HD12 ILE A 64 70.425 -7.122 11.200 1.00 1.00 H new ATOM 0 HD13 ILE A 64 71.691 -8.352 11.431 1.00 1.00 H new ATOM 946 N THR A 65 74.930 -3.324 10.829 1.00 1.00 N ATOM 947 CA THR A 65 76.077 -2.929 9.972 1.00 1.00 C ATOM 948 C THR A 65 76.327 -3.990 8.899 1.00 1.00 C ATOM 949 O THR A 65 75.813 -3.895 7.804 1.00 1.00 O ATOM 950 CB THR A 65 77.330 -2.763 10.836 1.00 1.00 C ATOM 951 OG1 THR A 65 77.098 -1.760 11.814 1.00 1.00 O ATOM 952 CG2 THR A 65 78.511 -2.356 9.953 1.00 1.00 C ATOM 0 H THR A 65 74.202 -2.618 10.934 1.00 1.00 H new ATOM 0 HA THR A 65 75.844 -1.983 9.483 1.00 1.00 H new ATOM 0 HB THR A 65 77.559 -3.707 11.331 1.00 1.00 H new ATOM 0 HG1 THR A 65 77.898 -1.653 12.369 1.00 1.00 H new ATOM 0 HG21 THR A 65 79.402 -2.238 10.569 1.00 1.00 H new ATOM 0 HG22 THR A 65 78.688 -3.127 9.203 1.00 1.00 H new ATOM 0 HG23 THR A 65 78.286 -1.412 9.456 1.00 1.00 H new ATOM 960 N VAL A 66 77.120 -4.992 9.190 1.00 1.00 N ATOM 961 CA VAL A 66 77.398 -6.042 8.162 1.00 1.00 C ATOM 962 C VAL A 66 76.118 -6.319 7.369 1.00 1.00 C ATOM 963 O VAL A 66 76.087 -6.172 6.164 1.00 1.00 O ATOM 964 CB VAL A 66 77.894 -7.332 8.836 1.00 1.00 C ATOM 965 CG1 VAL A 66 79.423 -7.326 8.890 1.00 1.00 C ATOM 966 CG2 VAL A 66 77.336 -7.409 10.259 1.00 1.00 C ATOM 0 H VAL A 66 77.584 -5.128 10.088 1.00 1.00 H new ATOM 0 HA VAL A 66 78.176 -5.688 7.486 1.00 1.00 H new ATOM 0 HB VAL A 66 77.554 -8.195 8.263 1.00 1.00 H new ATOM 0 HG11 VAL A 66 79.774 -8.241 9.368 1.00 1.00 H new ATOM 0 HG12 VAL A 66 79.823 -7.269 7.877 1.00 1.00 H new ATOM 0 HG13 VAL A 66 79.763 -6.464 9.463 1.00 1.00 H new ATOM 0 HG21 VAL A 66 77.687 -8.323 10.738 1.00 1.00 H new ATOM 0 HG22 VAL A 66 77.677 -6.546 10.831 1.00 1.00 H new ATOM 0 HG23 VAL A 66 76.247 -7.413 10.223 1.00 1.00 H new ATOM 976 N ILE A 67 75.057 -6.699 8.031 1.00 1.00 N ATOM 977 CA ILE A 67 73.781 -6.956 7.300 1.00 1.00 C ATOM 978 C ILE A 67 72.587 -6.330 8.034 1.00 1.00 C ATOM 979 O ILE A 67 71.928 -6.967 8.828 1.00 1.00 O ATOM 980 CB ILE A 67 73.544 -8.462 7.174 1.00 1.00 C ATOM 981 CG1 ILE A 67 74.609 -9.070 6.259 1.00 1.00 C ATOM 982 CG2 ILE A 67 72.158 -8.713 6.578 1.00 1.00 C ATOM 983 CD1 ILE A 67 74.537 -10.596 6.334 1.00 1.00 C ATOM 0 H ILE A 67 75.018 -6.842 9.040 1.00 1.00 H new ATOM 0 HA ILE A 67 73.868 -6.505 6.312 1.00 1.00 H new ATOM 0 HB ILE A 67 73.604 -8.923 8.160 1.00 1.00 H new ATOM 0 HG12 ILE A 67 74.454 -8.738 5.232 1.00 1.00 H new ATOM 0 HG13 ILE A 67 75.599 -8.727 6.558 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.989 -9.786 6.488 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.398 -8.279 7.228 1.00 1.00 H new ATOM 0 HG23 ILE A 67 72.097 -8.253 5.592 1.00 1.00 H new ATOM 0 HD11 ILE A 67 75.296 -11.029 5.682 1.00 1.00 H new ATOM 0 HD12 ILE A 67 74.714 -10.919 7.360 1.00 1.00 H new ATOM 0 HD13 ILE A 67 73.550 -10.930 6.013 1.00 1.00 H new ATOM 995 N CYS A 68 72.282 -5.101 7.741 1.00 1.00 N ATOM 996 CA CYS A 68 71.110 -4.439 8.379 1.00 1.00 C ATOM 997 C CYS A 68 69.839 -5.197 7.976 1.00 1.00 C ATOM 998 O CYS A 68 69.669 -5.563 6.830 1.00 1.00 O ATOM 999 CB CYS A 68 71.025 -2.990 7.885 1.00 1.00 C ATOM 1000 SG CYS A 68 72.686 -2.393 7.482 1.00 1.00 S ATOM 0 H CYS A 68 72.798 -4.519 7.081 1.00 1.00 H new ATOM 0 HA CYS A 68 71.214 -4.446 9.464 1.00 1.00 H new ATOM 0 HB2 CYS A 68 70.382 -2.931 7.007 1.00 1.00 H new ATOM 0 HB3 CYS A 68 70.576 -2.359 8.652 1.00 1.00 H new ATOM 0 HG CYS A 68 72.615 -1.165 7.061 1.00 1.00 H new ATOM 1005 N PRO A 69 68.958 -5.462 8.910 1.00 1.00 N ATOM 1006 CA PRO A 69 67.703 -6.223 8.629 1.00 1.00 C ATOM 1007 C PRO A 69 66.711 -5.425 7.783 1.00 1.00 C ATOM 1008 O PRO A 69 65.957 -5.978 7.008 1.00 1.00 O ATOM 1009 CB PRO A 69 67.124 -6.503 10.021 1.00 1.00 C ATOM 1010 CG PRO A 69 67.681 -5.430 10.897 1.00 1.00 C ATOM 1011 CD PRO A 69 69.054 -5.067 10.325 1.00 1.00 C ATOM 0 HA PRO A 69 67.902 -7.126 8.052 1.00 1.00 H new ATOM 0 HB2 PRO A 69 66.034 -6.475 10.008 1.00 1.00 H new ATOM 0 HB3 PRO A 69 67.413 -7.492 10.377 1.00 1.00 H new ATOM 0 HG2 PRO A 69 67.024 -4.560 10.909 1.00 1.00 H new ATOM 0 HG3 PRO A 69 67.770 -5.777 11.926 1.00 1.00 H new ATOM 0 HD2 PRO A 69 69.263 -4.002 10.430 1.00 1.00 H new ATOM 0 HD3 PRO A 69 69.855 -5.601 10.836 1.00 1.00 H new ATOM 1019 N TRP A 70 66.705 -4.131 7.924 1.00 1.00 N ATOM 1020 CA TRP A 70 65.760 -3.308 7.126 1.00 1.00 C ATOM 1021 C TRP A 70 66.271 -3.208 5.688 1.00 1.00 C ATOM 1022 O TRP A 70 65.679 -2.553 4.853 1.00 1.00 O ATOM 1023 CB TRP A 70 65.665 -1.912 7.738 1.00 1.00 C ATOM 1024 CG TRP A 70 66.994 -1.234 7.641 1.00 1.00 C ATOM 1025 CD1 TRP A 70 67.990 -1.343 8.551 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.490 -0.348 6.596 1.00 1.00 C ATOM 1027 NE1 TRP A 70 69.064 -0.581 8.132 1.00 1.00 N ATOM 1028 CE2 TRP A 70 68.806 0.052 6.933 1.00 1.00 C ATOM 1029 CE3 TRP A 70 66.933 0.143 5.402 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 69.543 0.910 6.111 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 67.669 1.005 4.575 1.00 1.00 C ATOM 1032 CH2 TRP A 70 68.971 1.387 4.928 1.00 1.00 C ATOM 0 H TRP A 70 67.312 -3.609 8.556 1.00 1.00 H new ATOM 0 HA TRP A 70 64.773 -3.771 7.129 1.00 1.00 H new ATOM 0 HB2 TRP A 70 64.907 -1.326 7.218 1.00 1.00 H new ATOM 0 HB3 TRP A 70 65.355 -1.981 8.781 1.00 1.00 H new ATOM 0 HD1 TRP A 70 67.952 -1.930 9.457 1.00 1.00 H new ATOM 0 HE1 TRP A 70 69.941 -0.497 8.646 1.00 1.00 H new ATOM 0 HE3 TRP A 70 65.931 -0.145 5.119 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 70.545 1.202 6.388 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 67.230 1.377 3.661 1.00 1.00 H new ATOM 0 HH2 TRP A 70 69.532 2.050 4.286 1.00 1.00 H new ATOM 1043 N GLU A 71 67.364 -3.859 5.391 1.00 1.00 N ATOM 1044 CA GLU A 71 67.913 -3.808 4.007 1.00 1.00 C ATOM 1045 C GLU A 71 69.097 -4.767 3.921 1.00 1.00 C ATOM 1046 O GLU A 71 70.233 -4.390 4.126 1.00 1.00 O ATOM 1047 CB GLU A 71 68.373 -2.383 3.683 1.00 1.00 C ATOM 1048 CG GLU A 71 69.026 -2.357 2.300 1.00 1.00 C ATOM 1049 CD GLU A 71 68.071 -2.966 1.272 1.00 1.00 C ATOM 1050 OE1 GLU A 71 68.093 -4.176 1.116 1.00 1.00 O ATOM 1051 OE2 GLU A 71 67.334 -2.212 0.658 1.00 1.00 O ATOM 0 H GLU A 71 67.900 -4.424 6.049 1.00 1.00 H new ATOM 0 HA GLU A 71 67.145 -4.098 3.290 1.00 1.00 H new ATOM 0 HB2 GLU A 71 67.523 -1.701 3.708 1.00 1.00 H new ATOM 0 HB3 GLU A 71 69.081 -2.038 4.437 1.00 1.00 H new ATOM 0 HG2 GLU A 71 69.271 -1.332 2.021 1.00 1.00 H new ATOM 0 HG3 GLU A 71 69.962 -2.915 2.318 1.00 1.00 H new ATOM 1058 N ALA A 72 68.835 -6.011 3.636 1.00 1.00 N ATOM 1059 CA ALA A 72 69.939 -7.003 3.556 1.00 1.00 C ATOM 1060 C ALA A 72 70.979 -6.543 2.533 1.00 1.00 C ATOM 1061 O ALA A 72 70.661 -5.902 1.551 1.00 1.00 O ATOM 1062 CB ALA A 72 69.372 -8.360 3.140 1.00 1.00 C ATOM 0 H ALA A 72 67.903 -6.383 3.455 1.00 1.00 H new ATOM 0 HA ALA A 72 70.416 -7.091 4.532 1.00 1.00 H new ATOM 0 HB1 ALA A 72 70.180 -9.089 3.081 1.00 1.00 H new ATOM 0 HB2 ALA A 72 68.639 -8.689 3.877 1.00 1.00 H new ATOM 0 HB3 ALA A 72 68.892 -8.270 2.166 1.00 1.00 H new ATOM 1068 N CYS A 73 72.222 -6.869 2.760 1.00 1.00 N ATOM 1069 CA CYS A 73 73.290 -6.456 1.806 1.00 1.00 C ATOM 1070 C CYS A 73 72.871 -6.830 0.383 1.00 1.00 C ATOM 1071 O CYS A 73 73.471 -6.404 -0.584 1.00 1.00 O ATOM 1072 CB CYS A 73 74.594 -7.176 2.164 1.00 1.00 C ATOM 1073 SG CYS A 73 76.005 -6.183 1.617 1.00 1.00 S ATOM 0 H CYS A 73 72.544 -7.404 3.566 1.00 1.00 H new ATOM 0 HA CYS A 73 73.441 -5.378 1.867 1.00 1.00 H new ATOM 0 HB2 CYS A 73 74.647 -7.340 3.240 1.00 1.00 H new ATOM 0 HB3 CYS A 73 74.621 -8.157 1.690 1.00 1.00 H new ATOM 0 HG CYS A 73 77.111 -6.794 1.923 1.00 1.00 H new ATOM 1078 N ASN A 74 71.842 -7.621 0.248 1.00 1.00 N ATOM 1079 CA ASN A 74 71.381 -8.019 -1.111 1.00 1.00 C ATOM 1080 C ASN A 74 70.537 -6.892 -1.711 1.00 1.00 C ATOM 1081 O ASN A 74 70.680 -5.740 -1.353 1.00 1.00 O ATOM 1082 CB ASN A 74 70.539 -9.295 -1.012 1.00 1.00 C ATOM 1083 CG ASN A 74 70.447 -9.956 -2.389 1.00 1.00 C ATOM 1084 OD1 ASN A 74 69.424 -9.890 -3.040 1.00 1.00 O ATOM 1085 ND2 ASN A 74 71.482 -10.594 -2.863 1.00 1.00 N ATOM 0 H ASN A 74 71.301 -8.009 1.021 1.00 1.00 H new ATOM 0 HA ASN A 74 72.245 -8.205 -1.749 1.00 1.00 H new ATOM 0 HB2 ASN A 74 70.987 -9.984 -0.296 1.00 1.00 H new ATOM 0 HB3 ASN A 74 69.541 -9.057 -0.644 1.00 1.00 H new ATOM 0 HD21 ASN A 74 71.432 -11.037 -3.780 1.00 1.00 H new ATOM 0 HD22 ASN A 74 72.341 -10.649 -2.316 1.00 1.00 H new ATOM 1092 N HIS A 75 69.658 -7.215 -2.620 1.00 1.00 N ATOM 1093 CA HIS A 75 68.807 -6.161 -3.241 1.00 1.00 C ATOM 1094 C HIS A 75 69.685 -5.263 -4.121 1.00 1.00 C ATOM 1095 O HIS A 75 70.704 -5.690 -4.625 1.00 1.00 O ATOM 1096 CB HIS A 75 68.138 -5.330 -2.133 1.00 1.00 C ATOM 1097 CG HIS A 75 66.690 -5.112 -2.474 1.00 1.00 C ATOM 1098 ND1 HIS A 75 65.662 -5.587 -1.673 1.00 1.00 N ATOM 1099 CD2 HIS A 75 66.081 -4.470 -3.526 1.00 1.00 C ATOM 1100 CE1 HIS A 75 64.499 -5.230 -2.248 1.00 1.00 C ATOM 1101 NE2 HIS A 75 64.699 -4.548 -3.377 1.00 1.00 N ATOM 0 H HIS A 75 69.493 -8.163 -2.959 1.00 1.00 H new ATOM 0 HA HIS A 75 68.032 -6.618 -3.857 1.00 1.00 H new ATOM 0 HB2 HIS A 75 68.224 -5.845 -1.176 1.00 1.00 H new ATOM 0 HB3 HIS A 75 68.646 -4.371 -2.026 1.00 1.00 H new ATOM 0 HD2 HIS A 75 66.594 -3.981 -4.341 1.00 1.00 H new ATOM 0 HE1 HIS A 75 63.525 -5.466 -1.846 1.00 1.00 H new ATOM 0 HE2 HIS A 75 63.989 -4.164 -4.000 1.00 1.00 H new ATOM 1110 N CYS A 76 69.299 -4.027 -4.309 1.00 1.00 N ATOM 1111 CA CYS A 76 70.111 -3.104 -5.154 1.00 1.00 C ATOM 1112 C CYS A 76 70.299 -3.712 -6.547 1.00 1.00 C ATOM 1113 O CYS A 76 70.727 -4.840 -6.691 1.00 1.00 O ATOM 1114 CB CYS A 76 71.481 -2.884 -4.503 1.00 1.00 C ATOM 1115 SG CYS A 76 71.350 -1.594 -3.240 1.00 1.00 S ATOM 0 H CYS A 76 68.454 -3.617 -3.912 1.00 1.00 H new ATOM 0 HA CYS A 76 69.594 -2.149 -5.243 1.00 1.00 H new ATOM 0 HB2 CYS A 76 71.835 -3.812 -4.054 1.00 1.00 H new ATOM 0 HB3 CYS A 76 72.212 -2.595 -5.258 1.00 1.00 H new ATOM 0 HG CYS A 76 72.512 -1.409 -2.686 1.00 1.00 H new ATOM 1120 N GLU A 77 69.990 -2.973 -7.577 1.00 1.00 N ATOM 1121 CA GLU A 77 70.161 -3.515 -8.955 1.00 1.00 C ATOM 1122 C GLU A 77 71.582 -4.064 -9.106 1.00 1.00 C ATOM 1123 O GLU A 77 72.549 -3.395 -8.801 1.00 1.00 O ATOM 1124 CB GLU A 77 69.935 -2.398 -9.979 1.00 1.00 C ATOM 1125 CG GLU A 77 68.567 -1.755 -9.744 1.00 1.00 C ATOM 1126 CD GLU A 77 68.679 -0.705 -8.637 1.00 1.00 C ATOM 1127 OE1 GLU A 77 69.429 0.240 -8.818 1.00 1.00 O ATOM 1128 OE2 GLU A 77 68.013 -0.864 -7.627 1.00 1.00 O ATOM 0 H GLU A 77 69.628 -2.021 -7.525 1.00 1.00 H new ATOM 0 HA GLU A 77 69.438 -4.312 -9.126 1.00 1.00 H new ATOM 0 HB2 GLU A 77 70.721 -1.647 -9.893 1.00 1.00 H new ATOM 0 HB3 GLU A 77 69.990 -2.801 -10.990 1.00 1.00 H new ATOM 0 HG2 GLU A 77 68.208 -1.292 -10.663 1.00 1.00 H new ATOM 0 HG3 GLU A 77 67.839 -2.516 -9.465 1.00 1.00 H new ATOM 1135 N LEU A 78 71.719 -5.278 -9.572 1.00 1.00 N ATOM 1136 CA LEU A 78 73.082 -5.863 -9.736 1.00 1.00 C ATOM 1137 C LEU A 78 73.071 -6.893 -10.869 1.00 1.00 C ATOM 1138 O LEU A 78 72.124 -7.635 -11.041 1.00 1.00 O ATOM 1139 CB LEU A 78 73.512 -6.530 -8.424 1.00 1.00 C ATOM 1140 CG LEU A 78 72.675 -7.788 -8.183 1.00 1.00 C ATOM 1141 CD1 LEU A 78 73.472 -9.021 -8.612 1.00 1.00 C ATOM 1142 CD2 LEU A 78 72.334 -7.894 -6.695 1.00 1.00 C ATOM 0 H LEU A 78 70.948 -5.888 -9.845 1.00 1.00 H new ATOM 0 HA LEU A 78 73.789 -5.072 -9.985 1.00 1.00 H new ATOM 0 HB2 LEU A 78 74.570 -6.789 -8.467 1.00 1.00 H new ATOM 0 HB3 LEU A 78 73.387 -5.835 -7.594 1.00 1.00 H new ATOM 0 HG LEU A 78 71.755 -7.730 -8.765 1.00 1.00 H new ATOM 0 HD11 LEU A 78 72.876 -9.917 -8.440 1.00 1.00 H new ATOM 0 HD12 LEU A 78 73.717 -8.945 -9.671 1.00 1.00 H new ATOM 0 HD13 LEU A 78 74.392 -9.080 -8.030 1.00 1.00 H new ATOM 0 HD21 LEU A 78 71.738 -8.790 -6.521 1.00 1.00 H new ATOM 0 HD22 LEU A 78 73.254 -7.953 -6.114 1.00 1.00 H new ATOM 0 HD23 LEU A 78 71.767 -7.015 -6.388 1.00 1.00 H new