USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 367 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 1 GLY N :NH3+ 161:sc= -0.0507 (180deg=-0.57) USER MOD Single : A 2 LYS NZ :NH3+ -117:sc= -0.867 (180deg=-1.54!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= -1.07 (180deg=-1.39) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -150:sc= 0.00825 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl -164:sc= 0 (180deg=-0.301) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0.319 K(o=0.32,f=-0.52) USER MOD Single : A 38 LYS NZ :NH3+ -141:sc= -3.37! (180deg=-4.77!) USER MOD Single : A 43 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.084 -18.092 -16.588 1.00 0.00 N ATOM 2 CA GLY A 1 -13.183 -17.819 -17.557 1.00 0.00 C ATOM 3 C GLY A 1 -13.314 -16.315 -17.766 1.00 0.00 C ATOM 4 O GLY A 1 -12.543 -15.712 -18.514 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.194 -19.050 -16.200 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.167 -18.018 -17.073 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.123 -17.398 -15.814 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.976 -18.312 -18.507 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.122 -18.228 -17.183 1.00 0.00 H new ATOM 7 N LYS A 2 -14.295 -15.713 -17.102 1.00 0.00 N ATOM 8 CA LYS A 2 -14.518 -14.277 -17.224 1.00 0.00 C ATOM 9 C LYS A 2 -13.295 -13.501 -16.746 1.00 0.00 C ATOM 10 O LYS A 2 -12.430 -14.049 -16.062 1.00 0.00 O ATOM 11 CB LYS A 2 -15.739 -13.867 -16.398 1.00 0.00 C ATOM 12 CG LYS A 2 -15.741 -14.635 -15.075 1.00 0.00 C ATOM 13 CD LYS A 2 -16.336 -13.756 -13.973 1.00 0.00 C ATOM 14 CE LYS A 2 -17.760 -13.348 -14.357 1.00 0.00 C ATOM 15 NZ LYS A 2 -17.750 -11.962 -14.901 1.00 0.00 N ATOM 0 H LYS A 2 -14.944 -16.193 -16.478 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.694 -14.044 -18.274 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.719 -12.794 -16.208 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -16.654 -14.075 -16.953 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.321 -15.552 -15.176 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.725 -14.928 -14.811 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.344 -14.297 -13.027 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -15.719 -12.869 -13.828 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -18.160 -14.039 -15.100 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -18.413 -13.403 -13.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -18.314 -11.343 -14.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.772 -11.612 -14.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -18.157 -11.962 -15.858 1.00 0.00 H new ATOM 29 N LYS A 3 -13.233 -12.225 -17.108 1.00 0.00 N ATOM 30 CA LYS A 3 -12.113 -11.380 -16.710 1.00 0.00 C ATOM 31 C LYS A 3 -12.613 -10.017 -16.242 1.00 0.00 C ATOM 32 O LYS A 3 -12.219 -8.984 -16.783 1.00 0.00 O ATOM 33 CB LYS A 3 -11.151 -11.196 -17.885 1.00 0.00 C ATOM 34 CG LYS A 3 -10.694 -12.566 -18.391 1.00 0.00 C ATOM 35 CD LYS A 3 -9.333 -12.431 -19.076 1.00 0.00 C ATOM 36 CE LYS A 3 -8.877 -13.799 -19.587 1.00 0.00 C ATOM 37 NZ LYS A 3 -7.390 -13.882 -19.526 1.00 0.00 N ATOM 0 H LYS A 3 -13.940 -11.755 -17.673 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.590 -11.867 -15.887 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.642 -10.645 -18.688 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.289 -10.606 -17.574 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -10.626 -13.268 -17.560 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -11.426 -12.970 -19.090 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.400 -11.726 -19.905 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.600 -12.031 -18.375 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.321 -14.591 -18.984 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.219 -13.949 -20.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.080 -14.812 -19.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -6.976 -13.135 -20.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.075 -13.757 -18.543 1.00 0.00 H new ATOM 51 N LYS A 4 -13.483 -10.024 -15.237 1.00 0.00 N ATOM 52 CA LYS A 4 -14.032 -8.781 -14.705 1.00 0.00 C ATOM 53 C LYS A 4 -13.443 -8.478 -13.332 1.00 0.00 C ATOM 54 O LYS A 4 -12.499 -9.134 -12.894 1.00 0.00 O ATOM 55 CB LYS A 4 -15.561 -8.888 -14.601 1.00 0.00 C ATOM 56 CG LYS A 4 -16.224 -7.911 -15.579 1.00 0.00 C ATOM 57 CD LYS A 4 -15.943 -8.349 -17.018 1.00 0.00 C ATOM 58 CE LYS A 4 -15.548 -7.130 -17.855 1.00 0.00 C ATOM 59 NZ LYS A 4 -14.269 -6.564 -17.340 1.00 0.00 N ATOM 0 H LYS A 4 -13.821 -10.869 -14.777 1.00 0.00 H new ATOM 0 HA LYS A 4 -13.771 -7.969 -15.383 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -15.878 -9.907 -14.822 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -15.880 -8.668 -13.582 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -17.299 -7.878 -15.402 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -15.843 -6.903 -15.415 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -15.143 -9.089 -17.034 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -16.826 -8.825 -17.444 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.436 -7.415 -18.901 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -16.334 -6.376 -17.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.905 -5.860 -18.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.436 -6.110 -16.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -13.572 -7.328 -17.228 1.00 0.00 H new ATOM 73 N CYS A 5 -14.012 -7.483 -12.663 1.00 0.00 N ATOM 74 CA CYS A 5 -13.545 -7.093 -11.342 1.00 0.00 C ATOM 75 C CYS A 5 -12.082 -6.667 -11.392 1.00 0.00 C ATOM 76 O CYS A 5 -11.763 -5.481 -11.299 1.00 0.00 O ATOM 77 CB CYS A 5 -13.697 -8.261 -10.372 1.00 0.00 C ATOM 78 SG CYS A 5 -15.328 -9.014 -10.573 1.00 0.00 S ATOM 0 H CYS A 5 -14.796 -6.933 -13.014 1.00 0.00 H new ATOM 0 HA CYS A 5 -14.147 -6.251 -11.001 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -12.919 -9.002 -10.556 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -13.571 -7.913 -9.347 1.00 0.00 H new ATOM 83 N ILE A 6 -11.200 -7.652 -11.532 1.00 0.00 N ATOM 84 CA ILE A 6 -9.766 -7.397 -11.585 1.00 0.00 C ATOM 85 C ILE A 6 -9.183 -7.909 -12.896 1.00 0.00 C ATOM 86 O ILE A 6 -8.113 -7.472 -13.323 1.00 0.00 O ATOM 87 CB ILE A 6 -9.045 -8.075 -10.404 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.952 -9.089 -9.705 1.00 0.00 C ATOM 89 CG2 ILE A 6 -8.635 -7.029 -9.377 1.00 0.00 C ATOM 90 CD1 ILE A 6 -10.112 -10.321 -10.584 1.00 0.00 C ATOM 0 H ILE A 6 -11.455 -8.636 -11.611 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.615 -6.319 -11.520 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.171 -8.587 -10.807 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.526 -9.370 -8.742 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -10.926 -8.643 -9.505 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.126 -7.516 -8.545 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.963 -6.307 -9.841 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.522 -6.514 -9.008 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -10.758 -11.043 -10.085 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -10.557 -10.033 -11.536 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.135 -10.771 -10.761 1.00 0.00 H new ATOM 102 N ALA A 7 -9.892 -8.833 -13.536 1.00 0.00 N ATOM 103 CA ALA A 7 -9.437 -9.392 -14.804 1.00 0.00 C ATOM 104 C ALA A 7 -8.192 -10.253 -14.608 1.00 0.00 C ATOM 105 O ALA A 7 -8.034 -11.287 -15.254 1.00 0.00 O ATOM 106 CB ALA A 7 -9.118 -8.263 -15.789 1.00 0.00 C ATOM 0 H ALA A 7 -10.779 -9.209 -13.200 1.00 0.00 H new ATOM 0 HA ALA A 7 -10.237 -10.017 -15.202 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -8.779 -8.689 -16.733 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.014 -7.666 -15.961 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.334 -7.629 -15.375 1.00 0.00 H new ATOM 112 N LYS A 8 -7.308 -9.818 -13.717 1.00 0.00 N ATOM 113 CA LYS A 8 -6.078 -10.549 -13.452 1.00 0.00 C ATOM 114 C LYS A 8 -6.383 -11.913 -12.852 1.00 0.00 C ATOM 115 O LYS A 8 -5.638 -12.870 -13.057 1.00 0.00 O ATOM 116 CB LYS A 8 -5.194 -9.756 -12.486 1.00 0.00 C ATOM 117 CG LYS A 8 -4.891 -8.381 -13.083 1.00 0.00 C ATOM 118 CD LYS A 8 -4.895 -7.333 -11.970 1.00 0.00 C ATOM 119 CE LYS A 8 -4.477 -5.978 -12.544 1.00 0.00 C ATOM 120 NZ LYS A 8 -3.067 -5.690 -12.160 1.00 0.00 N ATOM 0 H LYS A 8 -7.421 -8.966 -13.168 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.553 -10.688 -14.397 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.696 -9.644 -11.525 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.266 -10.296 -12.299 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.922 -8.394 -13.582 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.635 -8.128 -13.838 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.888 -7.261 -11.527 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.212 -7.629 -11.174 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.575 -5.985 -13.630 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.135 -5.194 -12.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.782 -4.769 -12.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.987 -5.667 -11.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.445 -6.433 -12.538 1.00 0.00 H new ATOM 134 N ASP A 9 -7.483 -11.987 -12.111 1.00 0.00 N ATOM 135 CA ASP A 9 -7.889 -13.229 -11.468 1.00 0.00 C ATOM 136 C ASP A 9 -6.773 -13.740 -10.562 1.00 0.00 C ATOM 137 O ASP A 9 -5.639 -13.912 -10.998 1.00 0.00 O ATOM 138 CB ASP A 9 -8.233 -14.291 -12.519 1.00 0.00 C ATOM 139 CG ASP A 9 -8.396 -13.650 -13.893 1.00 0.00 C ATOM 140 OD1 ASP A 9 -7.410 -13.559 -14.606 1.00 0.00 O ATOM 141 OD2 ASP A 9 -9.507 -13.262 -14.218 1.00 0.00 O ATOM 0 H ASP A 9 -8.109 -11.200 -11.941 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.776 -13.032 -10.866 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.446 -15.045 -12.554 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.153 -14.804 -12.239 1.00 0.00 H new ATOM 146 N TYR A 10 -7.110 -13.989 -9.303 1.00 0.00 N ATOM 147 CA TYR A 10 -6.140 -14.503 -8.340 1.00 0.00 C ATOM 148 C TYR A 10 -5.031 -13.489 -8.107 1.00 0.00 C ATOM 149 O TYR A 10 -4.258 -13.166 -9.007 1.00 0.00 O ATOM 150 CB TYR A 10 -5.574 -15.832 -8.853 1.00 0.00 C ATOM 151 CG TYR A 10 -6.689 -16.813 -9.223 1.00 0.00 C ATOM 152 CD1 TYR A 10 -8.055 -16.524 -8.995 1.00 0.00 C ATOM 153 CD2 TYR A 10 -6.339 -18.018 -9.848 1.00 0.00 C ATOM 154 CE1 TYR A 10 -9.034 -17.432 -9.383 1.00 0.00 C ATOM 155 CE2 TYR A 10 -7.334 -18.927 -10.232 1.00 0.00 C ATOM 156 CZ TYR A 10 -8.682 -18.631 -9.996 1.00 0.00 C ATOM 157 OH TYR A 10 -9.666 -19.519 -10.371 1.00 0.00 O ATOM 0 H TYR A 10 -8.046 -13.844 -8.924 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.634 -14.676 -7.384 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.946 -15.648 -9.725 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.937 -16.276 -8.088 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.338 -15.597 -8.519 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.300 -18.246 -10.034 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.075 -17.205 -9.207 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.061 -19.856 -10.710 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.255 -20.306 -10.786 1.00 0.00 H new ATOM 167 N GLY A 11 -4.976 -12.982 -6.883 1.00 0.00 N ATOM 168 CA GLY A 11 -3.974 -11.993 -6.518 1.00 0.00 C ATOM 169 C GLY A 11 -4.416 -11.202 -5.295 1.00 0.00 C ATOM 170 O GLY A 11 -5.055 -11.739 -4.389 1.00 0.00 O ATOM 0 H GLY A 11 -5.612 -13.239 -6.128 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.025 -12.489 -6.313 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.805 -11.314 -7.354 1.00 0.00 H new ATOM 174 N ARG A 12 -4.069 -9.921 -5.277 1.00 0.00 N ATOM 175 CA ARG A 12 -4.430 -9.056 -4.162 1.00 0.00 C ATOM 176 C ARG A 12 -5.849 -8.522 -4.331 1.00 0.00 C ATOM 177 O ARG A 12 -6.369 -8.452 -5.444 1.00 0.00 O ATOM 178 CB ARG A 12 -3.446 -7.888 -4.076 1.00 0.00 C ATOM 179 CG ARG A 12 -3.589 -7.005 -5.317 1.00 0.00 C ATOM 180 CD ARG A 12 -4.304 -5.706 -4.940 1.00 0.00 C ATOM 181 NE ARG A 12 -4.648 -4.950 -6.140 1.00 0.00 N ATOM 182 CZ ARG A 12 -5.706 -5.272 -6.875 1.00 0.00 C ATOM 183 NH1 ARG A 12 -5.993 -4.582 -7.945 1.00 0.00 N ATOM 184 NH2 ARG A 12 -6.462 -6.276 -6.524 1.00 0.00 N ATOM 0 H ARG A 12 -3.541 -9.460 -6.018 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.386 -9.639 -3.242 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.638 -7.303 -3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.426 -8.264 -4.000 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.607 -6.784 -5.734 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.151 -7.532 -6.088 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.207 -5.932 -4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.664 -5.105 -4.294 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.066 -4.160 -6.419 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.404 -3.795 -8.217 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.806 -4.830 -8.509 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.240 -6.813 -5.686 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.275 -6.524 -7.088 1.00 0.00 H new ATOM 198 N CYS A 13 -6.471 -8.146 -3.218 1.00 0.00 N ATOM 199 CA CYS A 13 -7.830 -7.617 -3.258 1.00 0.00 C ATOM 200 C CYS A 13 -8.120 -6.793 -2.009 1.00 0.00 C ATOM 201 O CYS A 13 -7.338 -6.794 -1.060 1.00 0.00 O ATOM 202 CB CYS A 13 -8.836 -8.765 -3.356 1.00 0.00 C ATOM 203 SG CYS A 13 -8.679 -9.830 -1.899 1.00 0.00 S ATOM 0 H CYS A 13 -6.061 -8.197 -2.286 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.924 -6.976 -4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.850 -8.370 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.658 -9.343 -4.263 1.00 0.00 H new ATOM 208 N LYS A 14 -9.246 -6.089 -2.014 1.00 0.00 N ATOM 209 CA LYS A 14 -9.621 -5.266 -0.873 1.00 0.00 C ATOM 210 C LYS A 14 -11.130 -5.054 -0.837 1.00 0.00 C ATOM 211 O LYS A 14 -11.697 -4.417 -1.724 1.00 0.00 O ATOM 212 CB LYS A 14 -8.915 -3.911 -0.953 1.00 0.00 C ATOM 213 CG LYS A 14 -8.894 -3.261 0.432 1.00 0.00 C ATOM 214 CD LYS A 14 -7.632 -3.693 1.180 1.00 0.00 C ATOM 215 CE LYS A 14 -6.468 -2.782 0.788 1.00 0.00 C ATOM 216 NZ LYS A 14 -5.195 -3.556 0.833 1.00 0.00 N ATOM 0 H LYS A 14 -9.909 -6.072 -2.789 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.317 -5.781 0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.897 -4.041 -1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.429 -3.263 -1.662 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.919 -2.176 0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.781 -3.552 0.995 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.800 -3.644 2.256 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.392 -4.729 0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.627 -2.381 -0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.413 -1.931 1.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.403 -2.937 0.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.043 -3.918 1.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.250 -4.354 0.168 1.00 0.00 H new ATOM 230 N TRP A 15 -11.775 -5.595 0.191 1.00 0.00 N ATOM 231 CA TRP A 15 -13.221 -5.459 0.329 1.00 0.00 C ATOM 232 C TRP A 15 -13.612 -3.993 0.491 1.00 0.00 C ATOM 233 O TRP A 15 -14.789 -3.641 0.404 1.00 0.00 O ATOM 234 CB TRP A 15 -13.706 -6.254 1.543 1.00 0.00 C ATOM 235 CG TRP A 15 -14.186 -7.597 1.097 1.00 0.00 C ATOM 236 CD1 TRP A 15 -13.514 -8.758 1.268 1.00 0.00 C ATOM 237 CD2 TRP A 15 -15.425 -7.937 0.411 1.00 0.00 C ATOM 238 NE1 TRP A 15 -14.263 -9.790 0.732 1.00 0.00 N ATOM 239 CE2 TRP A 15 -15.449 -9.335 0.192 1.00 0.00 C ATOM 240 CE3 TRP A 15 -16.520 -7.177 -0.036 1.00 0.00 C ATOM 241 CZ2 TRP A 15 -16.522 -9.956 -0.448 1.00 0.00 C ATOM 242 CZ3 TRP A 15 -17.602 -7.798 -0.681 1.00 0.00 C ATOM 243 CH2 TRP A 15 -17.602 -9.185 -0.886 1.00 0.00 C ATOM 0 H TRP A 15 -11.324 -6.127 0.935 1.00 0.00 H new ATOM 0 HA TRP A 15 -13.690 -5.849 -0.574 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -12.897 -6.366 2.265 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -14.510 -5.717 2.046 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -12.551 -8.862 1.745 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -13.974 -10.768 0.735 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -16.529 -6.108 0.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -16.518 -11.025 -0.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -18.438 -7.204 -1.021 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -18.437 -9.658 -1.382 1.00 0.00 H new ATOM 254 N GLY A 16 -12.614 -3.147 0.724 1.00 0.00 N ATOM 255 CA GLY A 16 -12.850 -1.718 0.900 1.00 0.00 C ATOM 256 C GLY A 16 -12.156 -0.914 -0.193 1.00 0.00 C ATOM 257 O GLY A 16 -12.073 0.311 -0.121 1.00 0.00 O ATOM 0 H GLY A 16 -11.635 -3.425 0.795 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -13.921 -1.517 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -12.484 -1.402 1.877 1.00 0.00 H new ATOM 261 N GLY A 17 -11.657 -1.612 -1.206 1.00 0.00 N ATOM 262 CA GLY A 17 -10.970 -0.950 -2.305 1.00 0.00 C ATOM 263 C GLY A 17 -11.347 -1.581 -3.640 1.00 0.00 C ATOM 264 O GLY A 17 -12.394 -1.272 -4.206 1.00 0.00 O ATOM 0 H GLY A 17 -11.715 -2.627 -1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -11.226 0.110 -2.314 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.892 -1.016 -2.158 1.00 0.00 H new ATOM 268 N THR A 18 -10.492 -2.461 -4.145 1.00 0.00 N ATOM 269 CA THR A 18 -10.762 -3.109 -5.418 1.00 0.00 C ATOM 270 C THR A 18 -11.546 -4.412 -5.214 1.00 0.00 C ATOM 271 O THR A 18 -11.342 -5.110 -4.216 1.00 0.00 O ATOM 272 CB THR A 18 -9.453 -3.414 -6.144 1.00 0.00 C ATOM 273 OG1 THR A 18 -8.591 -4.139 -5.276 1.00 0.00 O ATOM 274 CG2 THR A 18 -8.782 -2.103 -6.560 1.00 0.00 C ATOM 0 H THR A 18 -9.618 -2.739 -3.699 1.00 0.00 H new ATOM 0 HA THR A 18 -11.363 -2.428 -6.021 1.00 0.00 H new ATOM 0 HB THR A 18 -9.658 -4.011 -7.033 1.00 0.00 H new ATOM 0 HG1 THR A 18 -7.658 -3.936 -5.497 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.848 -2.321 -7.078 1.00 0.00 H new ATOM 0 HG22 THR A 18 -9.445 -1.550 -7.225 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.574 -1.503 -5.674 1.00 0.00 H new ATOM 282 N PRO A 19 -12.431 -4.754 -6.129 1.00 0.00 N ATOM 283 CA PRO A 19 -13.245 -6.006 -6.031 1.00 0.00 C ATOM 284 C PRO A 19 -12.407 -7.260 -6.284 1.00 0.00 C ATOM 285 O PRO A 19 -11.181 -7.228 -6.192 1.00 0.00 O ATOM 286 CB PRO A 19 -14.315 -5.827 -7.113 1.00 0.00 C ATOM 287 CG PRO A 19 -13.698 -4.927 -8.128 1.00 0.00 C ATOM 288 CD PRO A 19 -12.755 -3.998 -7.356 1.00 0.00 C ATOM 0 HA PRO A 19 -13.663 -6.148 -5.035 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -14.594 -6.784 -7.553 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -15.224 -5.390 -6.700 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -13.152 -5.501 -8.877 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -14.461 -4.356 -8.657 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -11.858 -3.771 -7.933 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -13.234 -3.047 -7.124 1.00 0.00 H new ATOM 296 N CYS A 20 -13.078 -8.361 -6.608 1.00 0.00 N ATOM 297 CA CYS A 20 -12.390 -9.617 -6.876 1.00 0.00 C ATOM 298 C CYS A 20 -13.325 -10.602 -7.564 1.00 0.00 C ATOM 299 O CYS A 20 -14.189 -11.200 -6.922 1.00 0.00 O ATOM 300 CB CYS A 20 -11.869 -10.220 -5.575 1.00 0.00 C ATOM 301 SG CYS A 20 -10.192 -10.845 -5.848 1.00 0.00 S ATOM 0 H CYS A 20 -14.094 -8.408 -6.691 1.00 0.00 H new ATOM 0 HA CYS A 20 -11.548 -9.413 -7.537 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -11.867 -9.469 -4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -12.523 -11.027 -5.245 1.00 0.00 H new ATOM 306 N CYS A 21 -13.158 -10.765 -8.878 1.00 0.00 N ATOM 307 CA CYS A 21 -14.022 -11.685 -9.623 1.00 0.00 C ATOM 308 C CYS A 21 -13.796 -13.125 -9.172 1.00 0.00 C ATOM 309 O CYS A 21 -14.471 -13.613 -8.265 1.00 0.00 O ATOM 310 CB CYS A 21 -13.767 -11.579 -11.132 1.00 0.00 C ATOM 311 SG CYS A 21 -15.024 -10.516 -11.891 1.00 0.00 S ATOM 0 H CYS A 21 -12.452 -10.286 -9.437 1.00 0.00 H new ATOM 0 HA CYS A 21 -15.055 -11.403 -9.418 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.773 -11.171 -11.315 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -13.793 -12.570 -11.585 1.00 0.00 H new ATOM 316 N ARG A 22 -12.851 -13.805 -9.815 1.00 0.00 N ATOM 317 CA ARG A 22 -12.554 -15.192 -9.481 1.00 0.00 C ATOM 318 C ARG A 22 -11.617 -15.266 -8.281 1.00 0.00 C ATOM 319 O ARG A 22 -10.512 -14.727 -8.312 1.00 0.00 O ATOM 320 CB ARG A 22 -11.909 -15.887 -10.683 1.00 0.00 C ATOM 321 CG ARG A 22 -12.661 -15.504 -11.960 1.00 0.00 C ATOM 322 CD ARG A 22 -12.856 -16.748 -12.829 1.00 0.00 C ATOM 323 NE ARG A 22 -13.839 -17.638 -12.223 1.00 0.00 N ATOM 324 CZ ARG A 22 -14.538 -18.497 -12.960 1.00 0.00 C ATOM 325 NH1 ARG A 22 -15.413 -19.281 -12.392 1.00 0.00 N ATOM 326 NH2 ARG A 22 -14.349 -18.557 -14.250 1.00 0.00 N ATOM 0 H ARG A 22 -12.280 -13.419 -10.567 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.487 -15.696 -9.227 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -10.861 -15.597 -10.765 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -11.931 -16.968 -10.546 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.628 -15.068 -11.709 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -12.103 -14.747 -12.510 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.186 -16.456 -13.826 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -11.907 -17.270 -12.947 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.994 -17.601 -11.215 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.560 -19.235 -11.384 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.949 -19.940 -12.956 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.665 -17.945 -14.694 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -14.886 -19.216 -14.814 1.00 0.00 H new ATOM 340 N GLY A 23 -12.065 -15.937 -7.226 1.00 0.00 N ATOM 341 CA GLY A 23 -11.256 -16.075 -6.023 1.00 0.00 C ATOM 342 C GLY A 23 -11.673 -15.070 -4.961 1.00 0.00 C ATOM 343 O GLY A 23 -10.936 -14.136 -4.654 1.00 0.00 O ATOM 0 H GLY A 23 -12.977 -16.391 -7.180 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -11.355 -17.086 -5.629 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.204 -15.931 -6.270 1.00 0.00 H new ATOM 347 N ARG A 24 -12.859 -15.263 -4.405 1.00 0.00 N ATOM 348 CA ARG A 24 -13.360 -14.369 -3.382 1.00 0.00 C ATOM 349 C ARG A 24 -12.731 -14.697 -2.029 1.00 0.00 C ATOM 350 O ARG A 24 -13.326 -14.457 -0.979 1.00 0.00 O ATOM 351 CB ARG A 24 -14.877 -14.504 -3.302 1.00 0.00 C ATOM 352 CG ARG A 24 -15.451 -13.304 -2.563 1.00 0.00 C ATOM 353 CD ARG A 24 -15.991 -12.287 -3.571 1.00 0.00 C ATOM 354 NE ARG A 24 -17.299 -12.703 -4.062 1.00 0.00 N ATOM 355 CZ ARG A 24 -17.900 -12.051 -5.053 1.00 0.00 C ATOM 356 NH1 ARG A 24 -19.069 -12.443 -5.477 1.00 0.00 N ATOM 357 NH2 ARG A 24 -17.320 -11.017 -5.599 1.00 0.00 N ATOM 0 H ARG A 24 -13.488 -16.029 -4.646 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.096 -13.343 -3.640 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -15.301 -14.565 -4.304 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.145 -15.426 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -16.249 -13.625 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.681 -12.843 -1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.067 -11.306 -3.102 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.297 -12.189 -4.405 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.761 -13.508 -3.638 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -19.523 -13.250 -5.049 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -19.530 -11.943 -6.237 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.406 -10.710 -5.266 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.780 -10.516 -6.359 1.00 0.00 H new ATOM 371 N GLY A 25 -11.519 -15.248 -2.059 1.00 0.00 N ATOM 372 CA GLY A 25 -10.824 -15.598 -0.826 1.00 0.00 C ATOM 373 C GLY A 25 -9.911 -14.460 -0.378 1.00 0.00 C ATOM 374 O GLY A 25 -8.688 -14.596 -0.378 1.00 0.00 O ATOM 0 H GLY A 25 -11.004 -15.459 -2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.550 -15.817 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.236 -16.503 -0.979 1.00 0.00 H new ATOM 378 N CYS A 26 -10.517 -13.338 0.002 1.00 0.00 N ATOM 379 CA CYS A 26 -9.760 -12.172 0.450 1.00 0.00 C ATOM 380 C CYS A 26 -9.419 -12.288 1.923 1.00 0.00 C ATOM 381 O CYS A 26 -10.146 -11.801 2.789 1.00 0.00 O ATOM 382 CB CYS A 26 -10.572 -10.895 0.218 1.00 0.00 C ATOM 383 SG CYS A 26 -10.562 -10.474 -1.542 1.00 0.00 S ATOM 0 H CYS A 26 -11.529 -13.211 0.009 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.836 -12.126 -0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.597 -11.037 0.562 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.152 -10.075 0.800 1.00 0.00 H new ATOM 388 N ILE A 27 -8.298 -12.930 2.188 1.00 0.00 N ATOM 389 CA ILE A 27 -7.828 -13.114 3.549 1.00 0.00 C ATOM 390 C ILE A 27 -7.140 -11.851 4.051 1.00 0.00 C ATOM 391 O ILE A 27 -5.962 -11.615 3.784 1.00 0.00 O ATOM 392 CB ILE A 27 -6.850 -14.282 3.607 1.00 0.00 C ATOM 393 CG1 ILE A 27 -6.283 -14.394 5.023 1.00 0.00 C ATOM 394 CG2 ILE A 27 -5.711 -14.034 2.616 1.00 0.00 C ATOM 395 CD1 ILE A 27 -6.136 -15.868 5.402 1.00 0.00 C ATOM 0 H ILE A 27 -7.692 -13.335 1.475 1.00 0.00 H new ATOM 0 HA ILE A 27 -8.687 -13.326 4.185 1.00 0.00 H new ATOM 0 HB ILE A 27 -7.363 -15.208 3.347 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.315 -13.896 5.078 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -6.942 -13.890 5.730 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.008 -14.867 2.653 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -6.118 -13.947 1.608 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -5.194 -13.111 2.879 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.732 -15.946 6.411 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.112 -16.353 5.364 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.460 -16.358 4.702 1.00 0.00 H new ATOM 407 N CYS A 28 -7.891 -11.044 4.776 1.00 0.00 N ATOM 408 CA CYS A 28 -7.368 -9.804 5.326 1.00 0.00 C ATOM 409 C CYS A 28 -6.827 -10.031 6.731 1.00 0.00 C ATOM 410 O CYS A 28 -7.243 -10.958 7.426 1.00 0.00 O ATOM 411 CB CYS A 28 -8.475 -8.753 5.373 1.00 0.00 C ATOM 412 SG CYS A 28 -8.918 -8.259 3.688 1.00 0.00 S ATOM 0 H CYS A 28 -8.870 -11.224 5.000 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.557 -9.455 4.686 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.349 -9.154 5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -8.142 -7.885 5.941 1.00 0.00 H new ATOM 417 N SER A 29 -5.895 -9.179 7.138 1.00 0.00 N ATOM 418 CA SER A 29 -5.294 -9.289 8.462 1.00 0.00 C ATOM 419 C SER A 29 -6.057 -8.442 9.474 1.00 0.00 C ATOM 420 O SER A 29 -6.937 -7.661 9.110 1.00 0.00 O ATOM 421 CB SER A 29 -3.840 -8.829 8.405 1.00 0.00 C ATOM 422 OG SER A 29 -3.001 -9.953 8.174 1.00 0.00 O ATOM 0 H SER A 29 -5.540 -8.407 6.574 1.00 0.00 H new ATOM 0 HA SER A 29 -5.339 -10.332 8.777 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.710 -8.094 7.611 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.564 -8.341 9.340 1.00 0.00 H new ATOM 0 HG SER A 29 -2.066 -9.661 8.135 1.00 0.00 H new ATOM 428 N ILE A 30 -5.712 -8.602 10.747 1.00 0.00 N ATOM 429 CA ILE A 30 -6.368 -7.845 11.806 1.00 0.00 C ATOM 430 C ILE A 30 -6.350 -6.351 11.488 1.00 0.00 C ATOM 431 O ILE A 30 -7.074 -5.566 12.099 1.00 0.00 O ATOM 432 CB ILE A 30 -5.670 -8.106 13.137 1.00 0.00 C ATOM 433 CG1 ILE A 30 -6.613 -7.749 14.290 1.00 0.00 C ATOM 434 CG2 ILE A 30 -4.413 -7.248 13.233 1.00 0.00 C ATOM 435 CD1 ILE A 30 -7.440 -8.976 14.681 1.00 0.00 C ATOM 0 H ILE A 30 -4.988 -9.244 11.069 1.00 0.00 H new ATOM 0 HA ILE A 30 -7.406 -8.170 11.876 1.00 0.00 H new ATOM 0 HB ILE A 30 -5.399 -9.160 13.199 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -6.038 -7.398 15.147 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -7.273 -6.934 13.993 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.916 -7.436 14.185 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -3.738 -7.499 12.415 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -4.686 -6.195 13.168 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -8.109 -8.717 15.502 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -8.027 -9.307 13.824 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.773 -9.779 14.996 1.00 0.00 H new ATOM 447 N MET A 31 -5.515 -5.969 10.525 1.00 0.00 N ATOM 448 CA MET A 31 -5.404 -4.569 10.128 1.00 0.00 C ATOM 449 C MET A 31 -6.061 -4.338 8.769 1.00 0.00 C ATOM 450 O MET A 31 -6.767 -3.350 8.571 1.00 0.00 O ATOM 451 CB MET A 31 -3.931 -4.164 10.056 1.00 0.00 C ATOM 452 CG MET A 31 -3.237 -4.535 11.366 1.00 0.00 C ATOM 453 SD MET A 31 -2.111 -3.202 11.849 1.00 0.00 S ATOM 454 CE MET A 31 -0.984 -3.336 10.440 1.00 0.00 C ATOM 0 H MET A 31 -4.909 -6.606 10.008 1.00 0.00 H new ATOM 0 HA MET A 31 -5.916 -3.960 10.873 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.445 -4.666 9.219 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.846 -3.092 9.877 1.00 0.00 H new ATOM 0 HG2 MET A 31 -3.978 -4.702 12.148 1.00 0.00 H new ATOM 0 HG3 MET A 31 -2.685 -5.467 11.246 1.00 0.00 H new ATOM 0 HE1 MET A 31 -0.058 -2.807 10.663 1.00 0.00 H new ATOM 0 HE2 MET A 31 -0.764 -4.386 10.248 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.450 -2.896 9.558 1.00 0.00 H new ATOM 464 N GLY A 32 -5.822 -5.255 7.838 1.00 0.00 N ATOM 465 CA GLY A 32 -6.393 -5.141 6.501 1.00 0.00 C ATOM 466 C GLY A 32 -5.340 -4.692 5.494 1.00 0.00 C ATOM 467 O GLY A 32 -5.513 -3.686 4.805 1.00 0.00 O ATOM 0 H GLY A 32 -5.241 -6.080 7.983 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.807 -6.102 6.195 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.217 -4.428 6.513 1.00 0.00 H new ATOM 471 N THR A 33 -4.250 -5.448 5.414 1.00 0.00 N ATOM 472 CA THR A 33 -3.171 -5.126 4.486 1.00 0.00 C ATOM 473 C THR A 33 -2.724 -6.376 3.734 1.00 0.00 C ATOM 474 O THR A 33 -2.147 -6.288 2.650 1.00 0.00 O ATOM 475 CB THR A 33 -1.985 -4.531 5.246 1.00 0.00 C ATOM 476 OG1 THR A 33 -1.089 -3.927 4.323 1.00 0.00 O ATOM 477 CG2 THR A 33 -1.261 -5.637 6.015 1.00 0.00 C ATOM 0 H THR A 33 -4.090 -6.283 5.977 1.00 0.00 H new ATOM 0 HA THR A 33 -3.541 -4.395 3.767 1.00 0.00 H new ATOM 0 HB THR A 33 -2.344 -3.780 5.950 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.329 -3.544 4.808 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.416 -5.211 6.556 1.00 0.00 H new ATOM 0 HG22 THR A 33 -1.949 -6.099 6.723 1.00 0.00 H new ATOM 0 HG23 THR A 33 -0.901 -6.391 5.315 1.00 0.00 H new ATOM 485 N ASN A 34 -2.996 -7.541 4.317 1.00 0.00 N ATOM 486 CA ASN A 34 -2.617 -8.804 3.692 1.00 0.00 C ATOM 487 C ASN A 34 -3.775 -9.365 2.871 1.00 0.00 C ATOM 488 O ASN A 34 -3.753 -10.526 2.462 1.00 0.00 O ATOM 489 CB ASN A 34 -2.209 -9.816 4.765 1.00 0.00 C ATOM 490 CG ASN A 34 -1.257 -10.851 4.172 1.00 0.00 C ATOM 491 OD1 ASN A 34 -0.048 -10.782 4.393 1.00 0.00 O ATOM 492 ND2 ASN A 34 -1.734 -11.809 3.425 1.00 0.00 N ATOM 0 H ASN A 34 -3.473 -7.636 5.213 1.00 0.00 H new ATOM 0 HA ASN A 34 -1.773 -8.621 3.028 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -1.728 -9.302 5.597 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -3.094 -10.311 5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.104 -12.503 3.022 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.736 -11.863 3.244 1.00 0.00 H new ATOM 499 N CYS A 35 -4.782 -8.531 2.635 1.00 0.00 N ATOM 500 CA CYS A 35 -5.946 -8.951 1.861 1.00 0.00 C ATOM 501 C CYS A 35 -5.516 -9.616 0.562 1.00 0.00 C ATOM 502 O CYS A 35 -5.330 -8.950 -0.457 1.00 0.00 O ATOM 503 CB CYS A 35 -6.831 -7.743 1.559 1.00 0.00 C ATOM 504 SG CYS A 35 -7.423 -7.027 3.113 1.00 0.00 S ATOM 0 H CYS A 35 -4.817 -7.567 2.966 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.511 -9.674 2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.269 -6.999 0.994 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.676 -8.043 0.939 1.00 0.00 H new ATOM 509 N GLU A 36 -5.363 -10.935 0.610 1.00 0.00 N ATOM 510 CA GLU A 36 -4.953 -11.691 -0.570 1.00 0.00 C ATOM 511 C GLU A 36 -6.125 -12.493 -1.127 1.00 0.00 C ATOM 512 O GLU A 36 -6.725 -13.302 -0.423 1.00 0.00 O ATOM 513 CB GLU A 36 -3.807 -12.641 -0.214 1.00 0.00 C ATOM 514 CG GLU A 36 -2.617 -12.366 -1.134 1.00 0.00 C ATOM 515 CD GLU A 36 -1.462 -13.301 -0.790 1.00 0.00 C ATOM 516 OE1 GLU A 36 -1.529 -14.458 -1.171 1.00 0.00 O ATOM 517 OE2 GLU A 36 -0.528 -12.847 -0.152 1.00 0.00 O ATOM 0 H GLU A 36 -5.515 -11.500 1.446 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.616 -10.985 -1.329 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -3.516 -12.503 0.827 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -4.131 -13.676 -0.320 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.911 -12.506 -2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -2.299 -11.329 -1.030 1.00 0.00 H new ATOM 524 N CYS A 37 -6.442 -12.262 -2.396 1.00 0.00 N ATOM 525 CA CYS A 37 -7.544 -12.972 -3.038 1.00 0.00 C ATOM 526 C CYS A 37 -7.116 -14.384 -3.416 1.00 0.00 C ATOM 527 O CYS A 37 -6.452 -14.592 -4.433 1.00 0.00 O ATOM 528 CB CYS A 37 -7.992 -12.223 -4.293 1.00 0.00 C ATOM 529 SG CYS A 37 -9.739 -11.793 -4.128 1.00 0.00 S ATOM 0 H CYS A 37 -5.957 -11.595 -2.997 1.00 0.00 H new ATOM 0 HA CYS A 37 -8.375 -13.027 -2.334 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.393 -11.322 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -7.838 -12.843 -5.176 1.00 0.00 H new ATOM 534 N LYS A 38 -7.491 -15.353 -2.589 1.00 0.00 N ATOM 535 CA LYS A 38 -7.127 -16.736 -2.846 1.00 0.00 C ATOM 536 C LYS A 38 -8.257 -17.472 -3.571 1.00 0.00 C ATOM 537 O LYS A 38 -9.437 -17.163 -3.368 1.00 0.00 O ATOM 538 CB LYS A 38 -6.827 -17.441 -1.521 1.00 0.00 C ATOM 539 CG LYS A 38 -5.556 -16.849 -0.903 1.00 0.00 C ATOM 540 CD LYS A 38 -5.062 -17.761 0.221 1.00 0.00 C ATOM 541 CE LYS A 38 -6.212 -18.067 1.183 1.00 0.00 C ATOM 542 NZ LYS A 38 -7.005 -16.830 1.430 1.00 0.00 N ATOM 0 H LYS A 38 -8.042 -15.206 -1.743 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.242 -16.748 -3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -7.666 -17.323 -0.836 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -6.699 -18.511 -1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.784 -16.743 -1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.759 -15.851 -0.513 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -4.669 -18.688 -0.197 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -4.244 -17.281 0.758 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.852 -18.843 0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.819 -18.452 2.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -7.288 -16.793 2.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.427 -15.996 1.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.854 -16.836 0.829 1.00 0.00 H new ATOM 556 N PRO A 39 -7.927 -18.437 -4.403 1.00 0.00 N ATOM 557 CA PRO A 39 -8.943 -19.228 -5.159 1.00 0.00 C ATOM 558 C PRO A 39 -9.781 -20.116 -4.241 1.00 0.00 C ATOM 559 O PRO A 39 -9.559 -20.167 -3.032 1.00 0.00 O ATOM 560 CB PRO A 39 -8.111 -20.081 -6.123 1.00 0.00 C ATOM 561 CG PRO A 39 -6.757 -20.174 -5.503 1.00 0.00 C ATOM 562 CD PRO A 39 -6.554 -18.876 -4.726 1.00 0.00 C ATOM 0 HA PRO A 39 -9.659 -18.582 -5.667 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.552 -21.069 -6.254 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -8.060 -19.622 -7.110 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.690 -21.038 -4.842 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -5.987 -20.296 -6.265 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.964 -19.038 -3.824 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.026 -18.132 -5.322 1.00 0.00 H new ATOM 570 N ARG A 40 -10.742 -20.817 -4.833 1.00 0.00 N ATOM 571 CA ARG A 40 -11.611 -21.706 -4.072 1.00 0.00 C ATOM 572 C ARG A 40 -12.383 -22.628 -5.009 1.00 0.00 C ATOM 573 O ARG A 40 -12.510 -22.358 -6.203 1.00 0.00 O ATOM 574 CB ARG A 40 -12.585 -20.889 -3.220 1.00 0.00 C ATOM 575 CG ARG A 40 -13.300 -19.871 -4.106 1.00 0.00 C ATOM 576 CD ARG A 40 -14.437 -19.221 -3.321 1.00 0.00 C ATOM 577 NE ARG A 40 -13.997 -18.897 -1.970 1.00 0.00 N ATOM 578 CZ ARG A 40 -14.874 -18.621 -1.012 1.00 0.00 C ATOM 579 NH1 ARG A 40 -14.458 -18.332 0.190 1.00 0.00 N ATOM 580 NH2 ARG A 40 -16.152 -18.640 -1.274 1.00 0.00 N ATOM 0 H ARG A 40 -10.938 -20.787 -5.834 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.992 -22.317 -3.415 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -13.311 -21.548 -2.745 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.047 -20.379 -2.421 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.597 -19.110 -4.445 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -13.693 -20.361 -4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -14.769 -18.316 -3.830 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -15.292 -19.895 -3.280 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.000 -18.882 -1.757 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -13.459 -18.318 0.394 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -15.132 -18.120 0.926 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.477 -18.867 -2.214 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -16.827 -18.428 -0.539 1.00 0.00 H new ATOM 594 N LEU A 41 -12.878 -23.727 -4.451 1.00 0.00 N ATOM 595 CA LEU A 41 -13.623 -24.709 -5.222 1.00 0.00 C ATOM 596 C LEU A 41 -14.957 -25.024 -4.551 1.00 0.00 C ATOM 597 O LEU A 41 -15.358 -24.349 -3.603 1.00 0.00 O ATOM 598 CB LEU A 41 -12.800 -26.000 -5.370 1.00 0.00 C ATOM 599 CG LEU A 41 -12.005 -26.316 -4.084 1.00 0.00 C ATOM 600 CD1 LEU A 41 -10.861 -25.312 -3.883 1.00 0.00 C ATOM 601 CD2 LEU A 41 -12.936 -26.292 -2.865 1.00 0.00 C ATOM 0 H LEU A 41 -12.775 -23.959 -3.463 1.00 0.00 H new ATOM 0 HA LEU A 41 -13.819 -24.291 -6.209 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -13.465 -26.832 -5.601 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -12.111 -25.899 -6.209 1.00 0.00 H new ATOM 0 HG LEU A 41 -11.576 -27.312 -4.190 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -10.318 -25.557 -2.971 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -10.182 -25.359 -4.734 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -11.271 -24.305 -3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -12.363 -26.516 -1.965 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -13.387 -25.304 -2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.720 -27.038 -2.991 1.00 0.00 H new ATOM 613 N ILE A 42 -15.637 -26.056 -5.045 1.00 0.00 N ATOM 614 CA ILE A 42 -16.922 -26.457 -4.484 1.00 0.00 C ATOM 615 C ILE A 42 -16.979 -27.972 -4.307 1.00 0.00 C ATOM 616 O ILE A 42 -17.715 -28.479 -3.461 1.00 0.00 O ATOM 617 CB ILE A 42 -18.055 -26.003 -5.403 1.00 0.00 C ATOM 618 CG1 ILE A 42 -17.898 -26.674 -6.769 1.00 0.00 C ATOM 619 CG2 ILE A 42 -17.991 -24.484 -5.569 1.00 0.00 C ATOM 620 CD1 ILE A 42 -18.656 -25.868 -7.825 1.00 0.00 C ATOM 0 H ILE A 42 -15.320 -26.627 -5.829 1.00 0.00 H new ATOM 0 HA ILE A 42 -17.037 -25.985 -3.508 1.00 0.00 H new ATOM 0 HB ILE A 42 -19.015 -26.282 -4.970 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -16.843 -26.739 -7.035 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -18.281 -27.694 -6.731 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -18.798 -24.155 -6.224 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -18.097 -24.007 -4.595 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -17.032 -24.206 -6.007 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -18.544 -26.347 -8.798 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -19.713 -25.826 -7.561 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -18.252 -24.856 -7.870 1.00 0.00 H new ATOM 632 N MET A 43 -16.198 -28.691 -5.110 1.00 0.00 N ATOM 633 CA MET A 43 -16.170 -30.149 -5.029 1.00 0.00 C ATOM 634 C MET A 43 -15.087 -30.614 -4.059 1.00 0.00 C ATOM 635 O MET A 43 -13.953 -30.135 -4.100 1.00 0.00 O ATOM 636 CB MET A 43 -15.907 -30.743 -6.414 1.00 0.00 C ATOM 637 CG MET A 43 -17.204 -30.741 -7.224 1.00 0.00 C ATOM 638 SD MET A 43 -16.832 -30.387 -8.959 1.00 0.00 S ATOM 639 CE MET A 43 -18.526 -30.503 -9.583 1.00 0.00 C ATOM 0 H MET A 43 -15.581 -28.292 -5.818 1.00 0.00 H new ATOM 0 HA MET A 43 -17.138 -30.492 -4.664 1.00 0.00 H new ATOM 0 HB2 MET A 43 -15.142 -30.163 -6.931 1.00 0.00 H new ATOM 0 HB3 MET A 43 -15.527 -31.760 -6.319 1.00 0.00 H new ATOM 0 HG2 MET A 43 -17.701 -31.707 -7.137 1.00 0.00 H new ATOM 0 HG3 MET A 43 -17.891 -29.993 -6.828 1.00 0.00 H new ATOM 0 HE1 MET A 43 -18.532 -30.315 -10.657 1.00 0.00 H new ATOM 0 HE2 MET A 43 -18.918 -31.501 -9.387 1.00 0.00 H new ATOM 0 HE3 MET A 43 -19.150 -29.763 -9.082 1.00 0.00 H new ATOM 649 N GLU A 44 -15.444 -31.554 -3.189 1.00 0.00 N ATOM 650 CA GLU A 44 -14.496 -32.079 -2.214 1.00 0.00 C ATOM 651 C GLU A 44 -13.146 -32.344 -2.872 1.00 0.00 C ATOM 652 O GLU A 44 -12.096 -32.122 -2.267 1.00 0.00 O ATOM 653 CB GLU A 44 -15.035 -33.376 -1.606 1.00 0.00 C ATOM 654 CG GLU A 44 -14.086 -33.859 -0.507 1.00 0.00 C ATOM 655 CD GLU A 44 -14.740 -34.983 0.290 1.00 0.00 C ATOM 656 OE1 GLU A 44 -15.959 -35.044 0.300 1.00 0.00 O ATOM 657 OE2 GLU A 44 -14.013 -35.766 0.878 1.00 0.00 O ATOM 0 H GLU A 44 -16.376 -31.965 -3.140 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.365 -31.338 -1.426 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -16.031 -33.211 -1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -15.132 -34.139 -2.378 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -13.154 -34.210 -0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.833 -33.032 0.156 1.00 0.00 H new ATOM 664 N GLY A 45 -13.181 -32.818 -4.112 1.00 0.00 N ATOM 665 CA GLY A 45 -11.953 -33.107 -4.843 1.00 0.00 C ATOM 666 C GLY A 45 -12.199 -34.140 -5.938 1.00 0.00 C ATOM 667 O GLY A 45 -11.478 -34.187 -6.935 1.00 0.00 O ATOM 0 H GLY A 45 -14.039 -33.009 -4.629 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -11.564 -32.190 -5.284 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -11.194 -33.476 -4.154 1.00 0.00 H new ATOM 671 N LEU A 46 -13.222 -34.967 -5.745 1.00 0.00 N ATOM 672 CA LEU A 46 -13.552 -35.996 -6.725 1.00 0.00 C ATOM 673 C LEU A 46 -14.196 -35.374 -7.959 1.00 0.00 C ATOM 674 O LEU A 46 -13.542 -35.190 -8.985 1.00 0.00 O ATOM 675 CB LEU A 46 -14.508 -37.019 -6.106 1.00 0.00 C ATOM 676 CG LEU A 46 -13.858 -37.643 -4.870 1.00 0.00 C ATOM 677 CD1 LEU A 46 -14.493 -37.056 -3.609 1.00 0.00 C ATOM 678 CD2 LEU A 46 -14.075 -39.159 -4.892 1.00 0.00 C ATOM 0 H LEU A 46 -13.831 -34.946 -4.927 1.00 0.00 H new ATOM 0 HA LEU A 46 -12.631 -36.496 -7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -15.446 -36.536 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -14.749 -37.794 -6.834 1.00 0.00 H new ATOM 0 HG LEU A 46 -12.789 -37.428 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -14.030 -37.500 -2.728 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -14.341 -35.977 -3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -15.561 -37.272 -3.605 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.612 -39.606 -4.012 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -15.144 -39.374 -4.889 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -13.624 -39.578 -5.791 1.00 0.00 H new ATOM 690 N GLY A 47 -15.479 -35.050 -7.851 1.00 0.00 N ATOM 691 CA GLY A 47 -16.198 -34.447 -8.966 1.00 0.00 C ATOM 692 C GLY A 47 -17.663 -34.860 -8.955 1.00 0.00 C ATOM 693 O GLY A 47 -18.353 -34.758 -9.971 1.00 0.00 O ATOM 0 H GLY A 47 -16.039 -35.193 -7.010 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -16.122 -33.361 -8.908 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -15.738 -34.749 -9.907 1.00 0.00 H new ATOM 697 N LEU A 48 -18.132 -35.324 -7.801 1.00 0.00 N ATOM 698 CA LEU A 48 -19.521 -35.751 -7.665 1.00 0.00 C ATOM 699 C LEU A 48 -20.324 -34.722 -6.876 1.00 0.00 C ATOM 700 O LEU A 48 -21.459 -34.405 -7.229 1.00 0.00 O ATOM 701 CB LEU A 48 -19.587 -37.115 -6.970 1.00 0.00 C ATOM 702 CG LEU A 48 -21.003 -37.354 -6.418 1.00 0.00 C ATOM 703 CD1 LEU A 48 -21.269 -38.856 -6.348 1.00 0.00 C ATOM 704 CD2 LEU A 48 -21.172 -36.744 -5.013 1.00 0.00 C ATOM 0 H LEU A 48 -17.575 -35.414 -6.951 1.00 0.00 H new ATOM 0 HA LEU A 48 -19.955 -35.838 -8.661 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -19.324 -37.905 -7.674 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -18.860 -37.155 -6.159 1.00 0.00 H new ATOM 0 HG LEU A 48 -21.715 -36.871 -7.087 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -22.272 -39.030 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -21.189 -39.287 -7.346 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -20.537 -39.325 -5.691 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -22.184 -36.932 -4.654 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -20.455 -37.199 -4.330 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -20.997 -35.669 -5.060 1.00 0.00 H new ATOM 716 N ALA A 49 -19.727 -34.203 -5.810 1.00 0.00 N ATOM 717 CA ALA A 49 -20.394 -33.207 -4.978 1.00 0.00 C ATOM 718 C ALA A 49 -20.890 -32.041 -5.827 1.00 0.00 C ATOM 719 O ALA A 49 -21.337 -31.061 -5.251 1.00 0.00 O ATOM 720 CB ALA A 49 -19.432 -32.689 -3.910 1.00 0.00 C ATOM 0 H ALA A 49 -18.787 -34.453 -5.502 1.00 0.00 H new ATOM 0 HA ALA A 49 -21.250 -33.680 -4.497 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.938 -31.946 -3.294 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.104 -33.518 -3.283 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.566 -32.233 -4.390 1.00 0.00 H new TER 726 ALA A 49