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= 0.304 USER MOD Single : A 62 THR OG1 : rot -72:sc= 0.841 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 CYS SG : rot -90:sc= -7.95! USER MOD Single : A 73 CYS SG : rot -63:sc= 0.227 USER MOD Single : A 74 ASN : amide:sc= -6.78! C(o=-6.8!,f=-8.8!) USER MOD Single : A 75 HIS : no HD1:sc= -0.603 K(o=-0.6,f=-1.6!) USER MOD Single : A 76 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 877 N GLY A 59 72.265 13.547 6.095 1.00 1.00 N ATOM 878 CA GLY A 59 72.575 14.996 5.940 1.00 1.00 C ATOM 879 C GLY A 59 73.362 15.214 4.646 1.00 1.00 C ATOM 880 O GLY A 59 73.907 16.274 4.410 1.00 1.00 O ATOM 0 HA2 GLY A 59 71.652 15.576 5.919 1.00 1.00 H new ATOM 0 HA3 GLY A 59 73.154 15.348 6.794 1.00 1.00 H new ATOM 884 N CYS A 60 73.426 14.217 3.806 1.00 1.00 N ATOM 885 CA CYS A 60 74.178 14.365 2.527 1.00 1.00 C ATOM 886 C CYS A 60 73.427 15.323 1.601 1.00 1.00 C ATOM 887 O CYS A 60 72.428 15.906 1.972 1.00 1.00 O ATOM 888 CB CYS A 60 74.307 12.998 1.852 1.00 1.00 C ATOM 889 SG CYS A 60 75.552 13.087 0.541 1.00 1.00 S ATOM 0 H CYS A 60 72.990 13.306 3.950 1.00 1.00 H new ATOM 0 HA CYS A 60 75.171 14.764 2.733 1.00 1.00 H new ATOM 0 HB2 CYS A 60 74.590 12.243 2.586 1.00 1.00 H new ATOM 0 HB3 CYS A 60 73.347 12.694 1.436 1.00 1.00 H new ATOM 0 HG CYS A 60 75.663 11.925 -0.031 1.00 1.00 H new ATOM 894 N GLY A 61 73.898 15.488 0.395 1.00 1.00 N ATOM 895 CA GLY A 61 73.212 16.404 -0.556 1.00 1.00 C ATOM 896 C GLY A 61 72.015 15.685 -1.176 1.00 1.00 C ATOM 897 O GLY A 61 71.782 15.757 -2.366 1.00 1.00 O ATOM 0 H GLY A 61 74.730 15.026 0.028 1.00 1.00 H new ATOM 0 HA2 GLY A 61 72.881 17.304 -0.037 1.00 1.00 H new ATOM 0 HA3 GLY A 61 73.904 16.722 -1.336 1.00 1.00 H new ATOM 901 N THR A 62 71.253 14.991 -0.376 1.00 1.00 N ATOM 902 CA THR A 62 70.069 14.267 -0.915 1.00 1.00 C ATOM 903 C THR A 62 70.534 13.187 -1.893 1.00 1.00 C ATOM 904 O THR A 62 69.778 12.716 -2.720 1.00 1.00 O ATOM 905 CB THR A 62 69.151 15.257 -1.641 1.00 1.00 C ATOM 906 OG1 THR A 62 69.549 15.359 -3.001 1.00 1.00 O ATOM 907 CG2 THR A 62 69.249 16.630 -0.974 1.00 1.00 C ATOM 0 H THR A 62 71.400 14.894 0.629 1.00 1.00 H new ATOM 0 HA THR A 62 69.522 13.802 -0.095 1.00 1.00 H new ATOM 0 HB THR A 62 68.121 14.904 -1.589 1.00 1.00 H new ATOM 0 HG1 THR A 62 70.393 15.853 -3.059 1.00 1.00 H new ATOM 0 HG21 THR A 62 68.596 17.333 -1.491 1.00 1.00 H new ATOM 0 HG22 THR A 62 68.943 16.550 0.069 1.00 1.00 H new ATOM 0 HG23 THR A 62 70.278 16.986 -1.024 1.00 1.00 H new ATOM 915 N ASP A 63 71.774 12.787 -1.805 1.00 1.00 N ATOM 916 CA ASP A 63 72.286 11.735 -2.727 1.00 1.00 C ATOM 917 C ASP A 63 71.654 10.388 -2.367 1.00 1.00 C ATOM 918 O ASP A 63 72.193 9.340 -2.662 1.00 1.00 O ATOM 919 CB ASP A 63 73.808 11.637 -2.592 1.00 1.00 C ATOM 920 CG ASP A 63 74.369 10.793 -3.738 1.00 1.00 C ATOM 921 OD1 ASP A 63 73.578 10.275 -4.508 1.00 1.00 O ATOM 922 OD2 ASP A 63 75.581 10.678 -3.824 1.00 1.00 O ATOM 0 H ASP A 63 72.454 13.144 -1.134 1.00 1.00 H new ATOM 0 HA ASP A 63 72.027 11.994 -3.754 1.00 1.00 H new ATOM 0 HB2 ASP A 63 74.250 12.633 -2.610 1.00 1.00 H new ATOM 0 HB3 ASP A 63 74.071 11.189 -1.634 1.00 1.00 H new ATOM 927 N ILE A 64 70.514 10.406 -1.729 1.00 1.00 N ATOM 928 CA ILE A 64 69.849 9.127 -1.349 1.00 1.00 C ATOM 929 C ILE A 64 68.345 9.361 -1.191 1.00 1.00 C ATOM 930 O ILE A 64 67.556 8.437 -1.229 1.00 1.00 O ATOM 931 CB ILE A 64 70.430 8.626 -0.025 1.00 1.00 C ATOM 932 CG1 ILE A 64 69.837 7.254 0.304 1.00 1.00 C ATOM 933 CG2 ILE A 64 70.081 9.612 1.092 1.00 1.00 C ATOM 934 CD1 ILE A 64 70.624 6.619 1.452 1.00 1.00 C ATOM 0 H ILE A 64 70.015 11.252 -1.455 1.00 1.00 H new ATOM 0 HA ILE A 64 70.020 8.382 -2.126 1.00 1.00 H new ATOM 0 HB ILE A 64 71.513 8.544 -0.112 1.00 1.00 H new ATOM 0 HG12 ILE A 64 68.788 7.357 0.581 1.00 1.00 H new ATOM 0 HG13 ILE A 64 69.873 6.610 -0.575 1.00 1.00 H new ATOM 0 HG21 ILE A 64 70.495 9.255 2.035 1.00 1.00 H new ATOM 0 HG22 ILE A 64 70.501 10.590 0.858 1.00 1.00 H new ATOM 0 HG23 ILE A 64 68.998 9.694 1.179 1.00 1.00 H new ATOM 0 HD11 ILE A 64 70.201 5.642 1.686 1.00 1.00 H new ATOM 0 HD12 ILE A 64 71.667 6.502 1.157 1.00 1.00 H new ATOM 0 HD13 ILE A 64 70.565 7.260 2.332 1.00 1.00 H new ATOM 946 N THR A 65 67.942 10.589 -1.013 1.00 1.00 N ATOM 947 CA THR A 65 66.490 10.884 -0.852 1.00 1.00 C ATOM 948 C THR A 65 65.831 10.972 -2.230 1.00 1.00 C ATOM 949 O THR A 65 64.656 10.706 -2.384 1.00 1.00 O ATOM 950 CB THR A 65 66.317 12.217 -0.119 1.00 1.00 C ATOM 951 OG1 THR A 65 67.156 12.237 1.027 1.00 1.00 O ATOM 952 CG2 THR A 65 64.858 12.380 0.310 1.00 1.00 C ATOM 0 H THR A 65 68.556 11.402 -0.972 1.00 1.00 H new ATOM 0 HA THR A 65 66.021 10.088 -0.274 1.00 1.00 H new ATOM 0 HB THR A 65 66.590 13.036 -0.784 1.00 1.00 H new ATOM 0 HG1 THR A 65 67.048 13.090 1.497 1.00 1.00 H new ATOM 0 HG21 THR A 65 64.736 13.329 0.832 1.00 1.00 H new ATOM 0 HG22 THR A 65 64.216 12.365 -0.571 1.00 1.00 H new ATOM 0 HG23 THR A 65 64.581 11.562 0.975 1.00 1.00 H new ATOM 960 N VAL A 66 66.582 11.342 -3.234 1.00 1.00 N ATOM 961 CA VAL A 66 66.006 11.447 -4.607 1.00 1.00 C ATOM 962 C VAL A 66 66.986 10.839 -5.613 1.00 1.00 C ATOM 963 O VAL A 66 66.609 10.436 -6.695 1.00 1.00 O ATOM 964 CB VAL A 66 65.766 12.920 -4.949 1.00 1.00 C ATOM 965 CG1 VAL A 66 65.327 13.041 -6.410 1.00 1.00 C ATOM 966 CG2 VAL A 66 64.670 13.481 -4.041 1.00 1.00 C ATOM 0 H VAL A 66 67.572 11.577 -3.162 1.00 1.00 H new ATOM 0 HA VAL A 66 65.059 10.909 -4.650 1.00 1.00 H new ATOM 0 HB VAL A 66 66.688 13.482 -4.799 1.00 1.00 H new ATOM 0 HG11 VAL A 66 65.156 14.090 -6.653 1.00 1.00 H new ATOM 0 HG12 VAL A 66 66.106 12.641 -7.058 1.00 1.00 H new ATOM 0 HG13 VAL A 66 64.405 12.479 -6.561 1.00 1.00 H new ATOM 0 HG21 VAL A 66 64.498 14.530 -4.283 1.00 1.00 H new ATOM 0 HG22 VAL A 66 63.749 12.918 -4.192 1.00 1.00 H new ATOM 0 HG23 VAL A 66 64.981 13.396 -3.000 1.00 1.00 H new ATOM 976 N ILE A 67 68.243 10.764 -5.259 1.00 1.00 N ATOM 977 CA ILE A 67 69.255 10.176 -6.186 1.00 1.00 C ATOM 978 C ILE A 67 70.149 9.210 -5.407 1.00 1.00 C ATOM 979 O ILE A 67 71.154 9.598 -4.844 1.00 1.00 O ATOM 980 CB ILE A 67 70.118 11.291 -6.785 1.00 1.00 C ATOM 981 CG1 ILE A 67 69.212 12.383 -7.357 1.00 1.00 C ATOM 982 CG2 ILE A 67 70.991 10.717 -7.903 1.00 1.00 C ATOM 983 CD1 ILE A 67 69.017 13.484 -6.313 1.00 1.00 C ATOM 0 H ILE A 67 68.613 11.086 -4.365 1.00 1.00 H new ATOM 0 HA ILE A 67 68.745 9.644 -6.989 1.00 1.00 H new ATOM 0 HB ILE A 67 70.755 11.715 -6.008 1.00 1.00 H new ATOM 0 HG12 ILE A 67 69.654 12.800 -8.262 1.00 1.00 H new ATOM 0 HG13 ILE A 67 68.248 11.960 -7.639 1.00 1.00 H new ATOM 0 HG21 ILE A 67 71.605 11.511 -8.329 1.00 1.00 H new ATOM 0 HG22 ILE A 67 71.636 9.938 -7.497 1.00 1.00 H new ATOM 0 HG23 ILE A 67 70.355 10.293 -8.680 1.00 1.00 H new ATOM 0 HD11 ILE A 67 68.371 14.262 -6.721 1.00 1.00 H new ATOM 0 HD12 ILE A 67 68.556 13.061 -5.420 1.00 1.00 H new ATOM 0 HD13 ILE A 67 69.984 13.914 -6.053 1.00 1.00 H new ATOM 995 N CYS A 68 69.792 7.954 -5.369 1.00 1.00 N ATOM 996 CA CYS A 68 70.621 6.963 -4.625 1.00 1.00 C ATOM 997 C CYS A 68 71.529 6.221 -5.613 1.00 1.00 C ATOM 998 O CYS A 68 71.242 6.140 -6.791 1.00 1.00 O ATOM 999 CB CYS A 68 69.696 5.970 -3.906 1.00 1.00 C ATOM 1000 SG CYS A 68 70.182 4.276 -4.319 1.00 1.00 S ATOM 0 H CYS A 68 68.962 7.572 -5.821 1.00 1.00 H new ATOM 0 HA CYS A 68 71.240 7.472 -3.887 1.00 1.00 H new ATOM 0 HB2 CYS A 68 69.751 6.122 -2.828 1.00 1.00 H new ATOM 0 HB3 CYS A 68 68.661 6.144 -4.200 1.00 1.00 H new ATOM 0 HG CYS A 68 69.534 3.884 -5.375 1.00 1.00 H new ATOM 1005 N PRO A 69 72.625 5.690 -5.136 1.00 1.00 N ATOM 1006 CA PRO A 69 73.603 4.947 -5.977 1.00 1.00 C ATOM 1007 C PRO A 69 72.945 4.111 -7.084 1.00 1.00 C ATOM 1008 O PRO A 69 73.530 3.892 -8.127 1.00 1.00 O ATOM 1009 CB PRO A 69 74.308 4.048 -4.966 1.00 1.00 C ATOM 1010 CG PRO A 69 74.291 4.821 -3.688 1.00 1.00 C ATOM 1011 CD PRO A 69 73.058 5.734 -3.730 1.00 1.00 C ATOM 0 HA PRO A 69 74.267 5.623 -6.516 1.00 1.00 H new ATOM 0 HB2 PRO A 69 73.792 3.094 -4.858 1.00 1.00 H new ATOM 0 HB3 PRO A 69 75.328 3.825 -5.279 1.00 1.00 H new ATOM 0 HG2 PRO A 69 74.243 4.148 -2.832 1.00 1.00 H new ATOM 0 HG3 PRO A 69 75.202 5.409 -3.581 1.00 1.00 H new ATOM 0 HD2 PRO A 69 72.275 5.377 -3.061 1.00 1.00 H new ATOM 0 HD3 PRO A 69 73.304 6.750 -3.420 1.00 1.00 H new ATOM 1019 N TRP A 70 71.744 3.636 -6.880 1.00 1.00 N ATOM 1020 CA TRP A 70 71.094 2.818 -7.946 1.00 1.00 C ATOM 1021 C TRP A 70 70.797 3.702 -9.158 1.00 1.00 C ATOM 1022 O TRP A 70 70.066 3.324 -10.052 1.00 1.00 O ATOM 1023 CB TRP A 70 69.795 2.181 -7.427 1.00 1.00 C ATOM 1024 CG TRP A 70 68.955 3.217 -6.752 1.00 1.00 C ATOM 1025 CD1 TRP A 70 68.990 4.542 -7.021 1.00 1.00 C ATOM 1026 CD2 TRP A 70 67.958 3.038 -5.703 1.00 1.00 C ATOM 1027 NE1 TRP A 70 68.079 5.189 -6.206 1.00 1.00 N ATOM 1028 CE2 TRP A 70 67.418 4.306 -5.376 1.00 1.00 C ATOM 1029 CE3 TRP A 70 67.475 1.914 -5.012 1.00 1.00 C ATOM 1030 CZ2 TRP A 70 66.433 4.450 -4.396 1.00 1.00 C ATOM 1031 CZ3 TRP A 70 66.485 2.055 -4.028 1.00 1.00 C ATOM 1032 CH2 TRP A 70 65.965 3.319 -3.719 1.00 1.00 C ATOM 0 H TRP A 70 71.192 3.776 -6.034 1.00 1.00 H new ATOM 0 HA TRP A 70 71.773 2.017 -8.238 1.00 1.00 H new ATOM 0 HB2 TRP A 70 69.243 1.735 -8.254 1.00 1.00 H new ATOM 0 HB3 TRP A 70 70.028 1.377 -6.729 1.00 1.00 H new ATOM 0 HD1 TRP A 70 69.626 5.017 -7.753 1.00 1.00 H new ATOM 0 HE1 TRP A 70 67.916 6.196 -6.217 1.00 1.00 H new ATOM 0 HE3 TRP A 70 67.869 0.934 -5.240 1.00 1.00 H new ATOM 0 HZ2 TRP A 70 66.036 5.427 -4.163 1.00 1.00 H new ATOM 0 HZ3 TRP A 70 66.121 1.183 -3.505 1.00 1.00 H new ATOM 0 HH2 TRP A 70 65.204 3.420 -2.959 1.00 1.00 H new ATOM 1043 N GLU A 71 71.362 4.881 -9.190 1.00 1.00 N ATOM 1044 CA GLU A 71 71.124 5.806 -10.335 1.00 1.00 C ATOM 1045 C GLU A 71 72.450 6.456 -10.738 1.00 1.00 C ATOM 1046 O GLU A 71 72.619 6.906 -11.854 1.00 1.00 O ATOM 1047 CB GLU A 71 70.130 6.892 -9.908 1.00 1.00 C ATOM 1048 CG GLU A 71 68.708 6.328 -9.938 1.00 1.00 C ATOM 1049 CD GLU A 71 68.013 6.762 -11.230 1.00 1.00 C ATOM 1050 OE1 GLU A 71 68.428 6.309 -12.284 1.00 1.00 O ATOM 1051 OE2 GLU A 71 67.079 7.542 -11.144 1.00 1.00 O ATOM 0 H GLU A 71 71.982 5.244 -8.466 1.00 1.00 H new ATOM 0 HA GLU A 71 70.716 5.252 -11.181 1.00 1.00 H new ATOM 0 HB2 GLU A 71 70.371 7.245 -8.905 1.00 1.00 H new ATOM 0 HB3 GLU A 71 70.205 7.751 -10.575 1.00 1.00 H new ATOM 0 HG2 GLU A 71 68.736 5.240 -9.875 1.00 1.00 H new ATOM 0 HG3 GLU A 71 68.147 6.683 -9.074 1.00 1.00 H new ATOM 1058 N ALA A 72 73.395 6.505 -9.837 1.00 1.00 N ATOM 1059 CA ALA A 72 74.711 7.120 -10.168 1.00 1.00 C ATOM 1060 C ALA A 72 75.520 6.149 -11.029 1.00 1.00 C ATOM 1061 O ALA A 72 74.997 5.528 -11.933 1.00 1.00 O ATOM 1062 CB ALA A 72 75.476 7.416 -8.875 1.00 1.00 C ATOM 0 H ALA A 72 73.311 6.145 -8.886 1.00 1.00 H new ATOM 0 HA ALA A 72 74.553 8.049 -10.716 1.00 1.00 H new ATOM 0 HB1 ALA A 72 76.439 7.866 -9.117 1.00 1.00 H new ATOM 0 HB2 ALA A 72 74.898 8.105 -8.260 1.00 1.00 H new ATOM 0 HB3 ALA A 72 75.637 6.488 -8.327 1.00 1.00 H new ATOM 1068 N CYS A 73 76.790 6.008 -10.759 1.00 1.00 N ATOM 1069 CA CYS A 73 77.619 5.070 -11.568 1.00 1.00 C ATOM 1070 C CYS A 73 77.402 3.639 -11.068 1.00 1.00 C ATOM 1071 O CYS A 73 77.790 2.683 -11.709 1.00 1.00 O ATOM 1072 CB CYS A 73 79.101 5.446 -11.441 1.00 1.00 C ATOM 1073 SG CYS A 73 79.326 6.561 -10.033 1.00 1.00 S ATOM 0 H CYS A 73 77.287 6.500 -10.016 1.00 1.00 H new ATOM 0 HA CYS A 73 77.324 5.136 -12.615 1.00 1.00 H new ATOM 0 HB2 CYS A 73 79.704 4.548 -11.307 1.00 1.00 H new ATOM 0 HB3 CYS A 73 79.444 5.927 -12.357 1.00 1.00 H new ATOM 0 HG CYS A 73 78.674 7.665 -10.246 1.00 1.00 H new ATOM 1078 N ASN A 74 76.779 3.485 -9.931 1.00 1.00 N ATOM 1079 CA ASN A 74 76.531 2.118 -9.390 1.00 1.00 C ATOM 1080 C ASN A 74 77.845 1.331 -9.348 1.00 1.00 C ATOM 1081 O ASN A 74 78.507 1.271 -8.332 1.00 1.00 O ATOM 1082 CB ASN A 74 75.520 1.392 -10.284 1.00 1.00 C ATOM 1083 CG ASN A 74 74.381 2.347 -10.646 1.00 1.00 C ATOM 1084 OD1 ASN A 74 74.577 3.295 -11.380 1.00 1.00 O ATOM 1085 ND2 ASN A 74 73.189 2.136 -10.157 1.00 1.00 N ATOM 0 H ASN A 74 76.430 4.249 -9.352 1.00 1.00 H new ATOM 0 HA ASN A 74 76.130 2.196 -8.379 1.00 1.00 H new ATOM 0 HB2 ASN A 74 76.010 1.034 -11.189 1.00 1.00 H new ATOM 0 HB3 ASN A 74 75.125 0.517 -9.768 1.00 1.00 H new ATOM 0 HD21 ASN A 74 72.423 2.767 -10.391 1.00 1.00 H new ATOM 0 HD22 ASN A 74 73.024 1.340 -9.541 1.00 1.00 H new ATOM 1092 N HIS A 75 78.227 0.726 -10.441 1.00 1.00 N ATOM 1093 CA HIS A 75 79.497 -0.056 -10.461 1.00 1.00 C ATOM 1094 C HIS A 75 79.587 -0.926 -9.205 1.00 1.00 C ATOM 1095 O HIS A 75 80.079 -0.502 -8.178 1.00 1.00 O ATOM 1096 CB HIS A 75 80.688 0.903 -10.504 1.00 1.00 C ATOM 1097 CG HIS A 75 81.942 0.131 -10.810 1.00 1.00 C ATOM 1098 ND1 HIS A 75 81.963 -1.254 -10.864 1.00 1.00 N ATOM 1099 CD2 HIS A 75 83.226 0.538 -11.082 1.00 1.00 C ATOM 1100 CE1 HIS A 75 83.220 -1.631 -11.157 1.00 1.00 C ATOM 1101 NE2 HIS A 75 84.028 -0.579 -11.300 1.00 1.00 N ATOM 0 H HIS A 75 77.713 0.740 -11.322 1.00 1.00 H new ATOM 0 HA HIS A 75 79.512 -0.695 -11.344 1.00 1.00 H new ATOM 0 HB2 HIS A 75 80.525 1.668 -11.263 1.00 1.00 H new ATOM 0 HB3 HIS A 75 80.789 1.418 -9.548 1.00 1.00 H new ATOM 0 HD2 HIS A 75 83.561 1.564 -11.121 1.00 1.00 H new ATOM 0 HE1 HIS A 75 83.536 -2.658 -11.263 1.00 1.00 H new ATOM 0 HE2 HIS A 75 85.023 -0.591 -11.522 1.00 1.00 H new ATOM 1110 N CYS A 76 79.116 -2.141 -9.279 1.00 1.00 N ATOM 1111 CA CYS A 76 79.176 -3.038 -8.091 1.00 1.00 C ATOM 1112 C CYS A 76 79.012 -4.490 -8.542 1.00 1.00 C ATOM 1113 O CYS A 76 78.801 -5.380 -7.742 1.00 1.00 O ATOM 1114 CB CYS A 76 78.052 -2.675 -7.119 1.00 1.00 C ATOM 1115 SG CYS A 76 76.512 -2.438 -8.039 1.00 1.00 S ATOM 0 H CYS A 76 78.692 -2.551 -10.111 1.00 1.00 H new ATOM 0 HA CYS A 76 80.138 -2.918 -7.593 1.00 1.00 H new ATOM 0 HB2 CYS A 76 77.928 -3.465 -6.379 1.00 1.00 H new ATOM 0 HB3 CYS A 76 78.307 -1.765 -6.575 1.00 1.00 H new ATOM 0 HG CYS A 76 75.556 -2.132 -7.213 1.00 1.00 H new ATOM 1120 N GLU A 77 79.107 -4.736 -9.820 1.00 1.00 N ATOM 1121 CA GLU A 77 78.956 -6.128 -10.326 1.00 1.00 C ATOM 1122 C GLU A 77 80.187 -6.949 -9.934 1.00 1.00 C ATOM 1123 O GLU A 77 80.688 -7.742 -10.706 1.00 1.00 O ATOM 1124 CB GLU A 77 78.824 -6.107 -11.850 1.00 1.00 C ATOM 1125 CG GLU A 77 77.477 -5.494 -12.238 1.00 1.00 C ATOM 1126 CD GLU A 77 76.349 -6.452 -11.850 1.00 1.00 C ATOM 1127 OE1 GLU A 77 76.245 -7.497 -12.471 1.00 1.00 O ATOM 1128 OE2 GLU A 77 75.608 -6.124 -10.938 1.00 1.00 O ATOM 0 H GLU A 77 79.283 -4.031 -10.536 1.00 1.00 H new ATOM 0 HA GLU A 77 78.064 -6.577 -9.890 1.00 1.00 H new ATOM 0 HB2 GLU A 77 79.638 -5.529 -12.288 1.00 1.00 H new ATOM 0 HB3 GLU A 77 78.902 -7.119 -12.246 1.00 1.00 H new ATOM 0 HG2 GLU A 77 77.343 -4.536 -11.736 1.00 1.00 H new ATOM 0 HG3 GLU A 77 77.450 -5.299 -13.310 1.00 1.00 H new ATOM 1135 N LEU A 78 80.679 -6.765 -8.739 1.00 1.00 N ATOM 1136 CA LEU A 78 81.879 -7.535 -8.297 1.00 1.00 C ATOM 1137 C LEU A 78 81.805 -7.767 -6.787 1.00 1.00 C ATOM 1138 O LEU A 78 81.601 -6.849 -6.018 1.00 1.00 O ATOM 1139 CB LEU A 78 83.145 -6.739 -8.630 1.00 1.00 C ATOM 1140 CG LEU A 78 84.369 -7.650 -8.526 1.00 1.00 C ATOM 1141 CD1 LEU A 78 84.570 -8.390 -9.850 1.00 1.00 C ATOM 1142 CD2 LEU A 78 85.608 -6.805 -8.223 1.00 1.00 C ATOM 0 H LEU A 78 80.303 -6.115 -8.049 1.00 1.00 H new ATOM 0 HA LEU A 78 81.907 -8.495 -8.812 1.00 1.00 H new ATOM 0 HB2 LEU A 78 83.072 -6.325 -9.636 1.00 1.00 H new ATOM 0 HB3 LEU A 78 83.247 -5.897 -7.946 1.00 1.00 H new ATOM 0 HG LEU A 78 84.216 -8.373 -7.725 1.00 1.00 H new ATOM 0 HD11 LEU A 78 85.442 -9.039 -9.775 1.00 1.00 H new ATOM 0 HD12 LEU A 78 83.688 -8.992 -10.068 1.00 1.00 H new ATOM 0 HD13 LEU A 78 84.723 -7.667 -10.651 1.00 1.00 H new ATOM 0 HD21 LEU A 78 86.481 -7.453 -8.149 1.00 1.00 H new ATOM 0 HD22 LEU A 78 85.760 -6.082 -9.024 1.00 1.00 H new ATOM 0 HD23 LEU A 78 85.467 -6.277 -7.280 1.00 1.00 H new