USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 177 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 12 CYS SG : rot 80:sc= 0.779 USER MOD Set 1.2: A 15 CYS SG : rot -42:sc= -0.619 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -1.2 K(o=-2.9,f=-7!) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.83 K(o=-2.9,f=-4.7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 CYS SG : rot 106:sc= -0.522 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -162:sc= -0.0337 (180deg=-0.263) USER MOD Single : A 24 HIS : no HD1:sc= -0.314 X(o=-0.31,f=-0.098) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= -0.0367 (180deg=-0.265) USER MOD ----------------------------------------------------------------- ATOM 123 N ALA A 11 5.812 -2.882 1.953 1.00 0.00 N ATOM 124 CA ALA A 11 4.618 -2.715 1.134 1.00 0.00 C ATOM 125 C ALA A 11 3.367 -3.143 1.893 1.00 0.00 C ATOM 126 O ALA A 11 3.434 -3.963 2.810 1.00 0.00 O ATOM 127 CB ALA A 11 4.749 -3.506 -0.159 1.00 0.00 C ATOM 0 HA ALA A 11 4.520 -1.657 0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.850 -3.372 -0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.615 -3.150 -0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.876 -4.564 0.073 1.00 0.00 H new ATOM 133 N CYS A 12 2.225 -2.584 1.507 1.00 0.00 N ATOM 134 CA CYS A 12 0.958 -2.906 2.152 1.00 0.00 C ATOM 135 C CYS A 12 0.699 -4.410 2.121 1.00 0.00 C ATOM 136 O CYS A 12 0.966 -5.075 1.120 1.00 0.00 O ATOM 137 CB CYS A 12 -0.191 -2.165 1.466 1.00 0.00 C ATOM 138 SG CYS A 12 -1.842 -2.611 2.092 1.00 0.00 S ATOM 0 H CYS A 12 2.151 -1.905 0.750 1.00 0.00 H new ATOM 0 HA CYS A 12 1.017 -2.586 3.192 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.044 -1.092 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.153 -2.368 0.396 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.071 -1.976 3.203 1.00 0.00 H new ATOM 143 N ASP A 13 0.177 -4.938 3.223 1.00 0.00 N ATOM 144 CA ASP A 13 -0.119 -6.362 3.321 1.00 0.00 C ATOM 145 C ASP A 13 -1.467 -6.682 2.682 1.00 0.00 C ATOM 146 O ASP A 13 -1.566 -7.559 1.824 1.00 0.00 O ATOM 147 CB ASP A 13 -0.117 -6.805 4.786 1.00 0.00 C ATOM 148 CG ASP A 13 1.246 -6.658 5.433 1.00 0.00 C ATOM 149 OD1 ASP A 13 2.254 -6.976 4.769 1.00 0.00 O ATOM 150 OD2 ASP A 13 1.304 -6.226 6.603 1.00 0.00 O ATOM 0 H ASP A 13 -0.050 -4.401 4.060 1.00 0.00 H new ATOM 0 HA ASP A 13 0.656 -6.907 2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.846 -6.215 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.435 -7.846 4.848 1.00 0.00 H new ATOM 155 N TYR A 14 -2.502 -5.965 3.107 1.00 0.00 N ATOM 156 CA TYR A 14 -3.845 -6.175 2.579 1.00 0.00 C ATOM 157 C TYR A 14 -3.821 -6.288 1.058 1.00 0.00 C ATOM 158 O TYR A 14 -4.437 -7.183 0.479 1.00 0.00 O ATOM 159 CB TYR A 14 -4.767 -5.030 3.002 1.00 0.00 C ATOM 160 CG TYR A 14 -5.161 -5.078 4.461 1.00 0.00 C ATOM 161 CD1 TYR A 14 -6.077 -6.015 4.923 1.00 0.00 C ATOM 162 CD2 TYR A 14 -4.617 -4.186 5.377 1.00 0.00 C ATOM 163 CE1 TYR A 14 -6.440 -6.061 6.255 1.00 0.00 C ATOM 164 CE2 TYR A 14 -4.973 -4.226 6.711 1.00 0.00 C ATOM 165 CZ TYR A 14 -5.886 -5.165 7.145 1.00 0.00 C ATOM 166 OH TYR A 14 -6.244 -5.209 8.473 1.00 0.00 O ATOM 0 H TYR A 14 -2.437 -5.234 3.815 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.227 -7.110 2.989 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.271 -4.081 2.799 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.668 -5.055 2.390 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.512 -6.719 4.229 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -3.903 -3.449 5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -7.154 -6.795 6.598 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.539 -3.526 7.410 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.763 -4.511 8.965 1.00 0.00 H new ATOM 176 N CYS A 15 -3.103 -5.373 0.415 1.00 0.00 N ATOM 177 CA CYS A 15 -2.996 -5.367 -1.039 1.00 0.00 C ATOM 178 C CYS A 15 -1.542 -5.222 -1.477 1.00 0.00 C ATOM 179 O CYS A 15 -0.670 -4.896 -0.672 1.00 0.00 O ATOM 180 CB CYS A 15 -3.834 -4.231 -1.629 1.00 0.00 C ATOM 181 SG CYS A 15 -2.993 -2.615 -1.638 1.00 0.00 S ATOM 0 H CYS A 15 -2.586 -4.626 0.879 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.375 -6.319 -1.410 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.110 -4.491 -2.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.760 -4.144 -1.061 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.362 -2.448 -0.514 1.00 0.00 H new ATOM 186 N SER A 16 -1.288 -5.465 -2.759 1.00 0.00 N ATOM 187 CA SER A 16 0.061 -5.365 -3.304 1.00 0.00 C ATOM 188 C SER A 16 0.310 -3.976 -3.883 1.00 0.00 C ATOM 189 O SER A 16 0.579 -3.826 -5.076 1.00 0.00 O ATOM 190 CB SER A 16 0.278 -6.426 -4.384 1.00 0.00 C ATOM 191 OG SER A 16 1.654 -6.728 -4.534 1.00 0.00 O ATOM 0 H SER A 16 -1.999 -5.733 -3.440 1.00 0.00 H new ATOM 0 HA SER A 16 0.768 -5.534 -2.492 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.270 -7.332 -4.124 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.125 -6.071 -5.333 1.00 0.00 H new ATOM 0 HG SER A 16 1.765 -7.410 -5.229 1.00 0.00 H new ATOM 197 N PHE A 17 0.220 -2.961 -3.030 1.00 0.00 N ATOM 198 CA PHE A 17 0.435 -1.583 -3.456 1.00 0.00 C ATOM 199 C PHE A 17 1.847 -1.120 -3.109 1.00 0.00 C ATOM 200 O PHE A 17 2.424 -1.544 -2.107 1.00 0.00 O ATOM 201 CB PHE A 17 -0.592 -0.658 -2.799 1.00 0.00 C ATOM 202 CG PHE A 17 -0.278 0.802 -2.967 1.00 0.00 C ATOM 203 CD1 PHE A 17 -0.579 1.457 -4.150 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.318 1.518 -1.941 1.00 0.00 C ATOM 205 CE1 PHE A 17 -0.290 2.799 -4.307 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.608 2.861 -2.092 1.00 0.00 C ATOM 207 CZ PHE A 17 0.303 3.502 -3.277 1.00 0.00 C ATOM 0 H PHE A 17 -0.000 -3.067 -2.040 1.00 0.00 H new ATOM 0 HA PHE A 17 0.313 -1.541 -4.538 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.576 -0.861 -3.223 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.649 -0.889 -1.735 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.045 0.913 -4.958 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.559 1.021 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.528 3.298 -5.235 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.072 3.408 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.528 4.551 -3.398 1.00 0.00 H new ATOM 217 N THR A 18 2.400 -0.248 -3.946 1.00 0.00 N ATOM 218 CA THR A 18 3.745 0.272 -3.731 1.00 0.00 C ATOM 219 C THR A 18 3.716 1.767 -3.437 1.00 0.00 C ATOM 220 O THR A 18 2.958 2.516 -4.053 1.00 0.00 O ATOM 221 CB THR A 18 4.648 0.018 -4.953 1.00 0.00 C ATOM 222 OG1 THR A 18 4.118 0.689 -6.101 1.00 0.00 O ATOM 223 CG2 THR A 18 4.764 -1.472 -5.239 1.00 0.00 C ATOM 0 H THR A 18 1.937 0.113 -4.780 1.00 0.00 H new ATOM 0 HA THR A 18 4.154 -0.257 -2.870 1.00 0.00 H new ATOM 0 HB THR A 18 5.641 0.408 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.698 0.524 -6.873 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.406 -1.627 -6.106 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.194 -1.976 -4.374 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.775 -1.882 -5.443 1.00 0.00 H new ATOM 231 N CYS A 19 4.546 2.196 -2.492 1.00 0.00 N ATOM 232 CA CYS A 19 4.616 3.603 -2.117 1.00 0.00 C ATOM 233 C CYS A 19 6.061 4.091 -2.102 1.00 0.00 C ATOM 234 O CYS A 19 6.997 3.292 -2.058 1.00 0.00 O ATOM 235 CB CYS A 19 3.978 3.818 -0.743 1.00 0.00 C ATOM 236 SG CYS A 19 4.931 3.128 0.630 1.00 0.00 S ATOM 0 H CYS A 19 5.180 1.589 -1.972 1.00 0.00 H new ATOM 0 HA CYS A 19 4.065 4.179 -2.860 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.847 4.888 -0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.984 3.371 -0.742 1.00 0.00 H new ATOM 0 HG CYS A 19 5.510 4.091 1.284 1.00 0.00 H new ATOM 242 N LEU A 20 6.235 5.408 -2.139 1.00 0.00 N ATOM 243 CA LEU A 20 7.567 6.004 -2.132 1.00 0.00 C ATOM 244 C LEU A 20 7.946 6.472 -0.730 1.00 0.00 C ATOM 245 O LEU A 20 8.948 6.030 -0.167 1.00 0.00 O ATOM 246 CB LEU A 20 7.627 7.179 -3.108 1.00 0.00 C ATOM 247 CG LEU A 20 8.957 7.930 -3.174 1.00 0.00 C ATOM 248 CD1 LEU A 20 9.895 7.268 -4.172 1.00 0.00 C ATOM 249 CD2 LEU A 20 8.729 9.389 -3.541 1.00 0.00 C ATOM 0 H LEU A 20 5.471 6.083 -2.174 1.00 0.00 H new ATOM 0 HA LEU A 20 8.281 5.243 -2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 20 7.392 6.809 -4.106 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.845 7.889 -2.839 1.00 0.00 H new ATOM 0 HG LEU A 20 9.422 7.893 -2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 20 10.836 7.816 -4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.085 6.239 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 20 9.437 7.273 -5.161 1.00 0.00 H new ATOM 0 HD21 LEU A 20 9.687 9.908 -3.583 1.00 0.00 H new ATOM 0 HD22 LEU A 20 8.242 9.447 -4.514 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.095 9.859 -2.789 1.00 0.00 H new ATOM 261 N SER A 21 7.137 7.366 -0.172 1.00 0.00 N ATOM 262 CA SER A 21 7.388 7.896 1.164 1.00 0.00 C ATOM 263 C SER A 21 6.825 6.964 2.232 1.00 0.00 C ATOM 264 O SER A 21 6.160 5.975 1.923 1.00 0.00 O ATOM 265 CB SER A 21 6.771 9.288 1.308 1.00 0.00 C ATOM 266 OG SER A 21 7.422 10.224 0.466 1.00 0.00 O ATOM 0 H SER A 21 6.302 7.739 -0.624 1.00 0.00 H new ATOM 0 HA SER A 21 8.467 7.969 1.302 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.711 9.247 1.060 1.00 0.00 H new ATOM 0 HB3 SER A 21 6.843 9.616 2.345 1.00 0.00 H new ATOM 0 HG SER A 21 7.008 11.106 0.575 1.00 0.00 H new ATOM 272 N LYS A 22 7.096 7.286 3.492 1.00 0.00 N ATOM 273 CA LYS A 22 6.616 6.481 4.609 1.00 0.00 C ATOM 274 C LYS A 22 5.132 6.727 4.859 1.00 0.00 C ATOM 275 O LYS A 22 4.320 5.806 4.785 1.00 0.00 O ATOM 276 CB LYS A 22 7.417 6.798 5.874 1.00 0.00 C ATOM 277 CG LYS A 22 7.417 5.671 6.892 1.00 0.00 C ATOM 278 CD LYS A 22 8.533 4.676 6.622 1.00 0.00 C ATOM 279 CE LYS A 22 8.729 3.726 7.794 1.00 0.00 C ATOM 280 NZ LYS A 22 9.278 4.425 8.989 1.00 0.00 N ATOM 0 H LYS A 22 7.646 8.100 3.766 1.00 0.00 H new ATOM 0 HA LYS A 22 6.754 5.431 4.353 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.446 7.024 5.595 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.008 7.695 6.338 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.532 6.085 7.894 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.456 5.157 6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.302 4.104 5.723 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.462 5.213 6.428 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.776 3.264 8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.405 2.922 7.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.679 3.726 9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.022 5.088 8.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.516 4.950 9.464 1.00 0.00 H new ATOM 294 N GLY A 23 4.785 7.976 5.154 1.00 0.00 N ATOM 295 CA GLY A 23 3.398 8.320 5.409 1.00 0.00 C ATOM 296 C GLY A 23 2.456 7.733 4.376 1.00 0.00 C ATOM 297 O GLY A 23 1.448 7.116 4.724 1.00 0.00 O ATOM 0 H GLY A 23 5.439 8.756 5.221 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.114 7.963 6.399 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.292 9.405 5.418 1.00 0.00 H new ATOM 301 N HIS A 24 2.782 7.926 3.102 1.00 0.00 N ATOM 302 CA HIS A 24 1.957 7.412 2.015 1.00 0.00 C ATOM 303 C HIS A 24 1.422 6.023 2.349 1.00 0.00 C ATOM 304 O HIS A 24 0.274 5.698 2.044 1.00 0.00 O ATOM 305 CB HIS A 24 2.761 7.363 0.715 1.00 0.00 C ATOM 306 CG HIS A 24 2.704 8.635 -0.072 1.00 0.00 C ATOM 307 ND1 HIS A 24 3.686 9.012 -0.965 1.00 0.00 N ATOM 308 CD2 HIS A 24 1.776 9.620 -0.099 1.00 0.00 C ATOM 309 CE1 HIS A 24 3.364 10.174 -1.505 1.00 0.00 C ATOM 310 NE2 HIS A 24 2.209 10.564 -0.997 1.00 0.00 N ATOM 0 H HIS A 24 3.612 8.435 2.797 1.00 0.00 H new ATOM 0 HA HIS A 24 1.111 8.086 1.884 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.801 7.136 0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.388 6.546 0.097 1.00 0.00 H new ATOM 0 HD2 HIS A 24 0.864 9.657 0.479 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.946 10.713 -2.237 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.718 11.426 -1.233 1.00 0.00 H new ATOM 318 N LEU A 25 2.261 5.206 2.977 1.00 0.00 N ATOM 319 CA LEU A 25 1.873 3.851 3.352 1.00 0.00 C ATOM 320 C LEU A 25 0.782 3.872 4.418 1.00 0.00 C ATOM 321 O LEU A 25 -0.161 3.083 4.372 1.00 0.00 O ATOM 322 CB LEU A 25 3.088 3.075 3.864 1.00 0.00 C ATOM 323 CG LEU A 25 2.793 1.733 4.535 1.00 0.00 C ATOM 324 CD1 LEU A 25 2.124 0.782 3.554 1.00 0.00 C ATOM 325 CD2 LEU A 25 4.072 1.120 5.087 1.00 0.00 C ATOM 0 H LEU A 25 3.214 5.459 3.237 1.00 0.00 H new ATOM 0 HA LEU A 25 1.479 3.354 2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.761 2.899 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.623 3.704 4.575 1.00 0.00 H new ATOM 0 HG LEU A 25 2.109 1.906 5.366 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.921 -0.168 4.049 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.187 1.217 3.207 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.784 0.614 2.703 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.843 0.166 5.561 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.780 0.961 4.273 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.511 1.794 5.823 1.00 0.00 H new ATOM 337 N LYS A 26 0.916 4.783 5.376 1.00 0.00 N ATOM 338 CA LYS A 26 -0.059 4.911 6.452 1.00 0.00 C ATOM 339 C LYS A 26 -1.381 5.461 5.926 1.00 0.00 C ATOM 340 O LYS A 26 -2.440 4.874 6.145 1.00 0.00 O ATOM 341 CB LYS A 26 0.484 5.824 7.554 1.00 0.00 C ATOM 342 CG LYS A 26 -0.349 5.806 8.824 1.00 0.00 C ATOM 343 CD LYS A 26 0.005 4.619 9.706 1.00 0.00 C ATOM 344 CE LYS A 26 1.219 4.911 10.573 1.00 0.00 C ATOM 345 NZ LYS A 26 0.914 5.907 11.638 1.00 0.00 N ATOM 0 H LYS A 26 1.691 5.444 5.429 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.238 3.919 6.866 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.504 5.523 7.794 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.534 6.845 7.176 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.191 6.732 9.377 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.407 5.766 8.566 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.845 4.370 10.341 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.203 3.747 9.082 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.569 3.986 11.031 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.030 5.285 9.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.633 5.846 12.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.920 6.864 11.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.024 5.708 12.041 1.00 0.00 H new ATOM 359 N VAL A 27 -1.311 6.592 5.230 1.00 0.00 N ATOM 360 CA VAL A 27 -2.502 7.220 4.671 1.00 0.00 C ATOM 361 C VAL A 27 -3.134 6.341 3.598 1.00 0.00 C ATOM 362 O VAL A 27 -4.312 6.491 3.271 1.00 0.00 O ATOM 363 CB VAL A 27 -2.177 8.598 4.064 1.00 0.00 C ATOM 364 CG1 VAL A 27 -1.257 8.448 2.862 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.456 9.325 3.680 1.00 0.00 C ATOM 0 H VAL A 27 -0.442 7.092 5.040 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.207 7.350 5.492 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.659 9.194 4.815 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.038 9.432 2.446 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.328 7.970 3.172 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.745 7.834 2.105 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.208 10.297 3.253 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -4.003 8.735 2.945 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.075 9.466 4.566 1.00 0.00 H new ATOM 375 N HIS A 28 -2.344 5.421 3.053 1.00 0.00 N ATOM 376 CA HIS A 28 -2.827 4.515 2.017 1.00 0.00 C ATOM 377 C HIS A 28 -3.933 3.612 2.557 1.00 0.00 C ATOM 378 O HIS A 28 -4.982 3.457 1.930 1.00 0.00 O ATOM 379 CB HIS A 28 -1.677 3.665 1.476 1.00 0.00 C ATOM 380 CG HIS A 28 -2.116 2.342 0.929 1.00 0.00 C ATOM 381 ND1 HIS A 28 -2.888 2.215 -0.207 1.00 0.00 N ATOM 382 CD2 HIS A 28 -1.886 1.082 1.368 1.00 0.00 C ATOM 383 CE1 HIS A 28 -3.115 0.935 -0.442 1.00 0.00 C ATOM 384 NE2 HIS A 28 -2.517 0.226 0.499 1.00 0.00 N ATOM 0 H HIS A 28 -1.367 5.283 3.312 1.00 0.00 H new ATOM 0 HA HIS A 28 -3.237 5.116 1.206 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.163 4.221 0.692 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.954 3.497 2.274 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.313 0.802 2.240 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.691 0.536 -1.264 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -2.523 -0.792 0.569 1.00 0.00 H new ATOM 392 N ILE A 29 -3.690 3.019 3.720 1.00 0.00 N ATOM 393 CA ILE A 29 -4.665 2.133 4.343 1.00 0.00 C ATOM 394 C ILE A 29 -5.793 2.926 4.994 1.00 0.00 C ATOM 395 O ILE A 29 -6.935 2.471 5.047 1.00 0.00 O ATOM 396 CB ILE A 29 -4.008 1.231 5.405 1.00 0.00 C ATOM 397 CG1 ILE A 29 -2.809 0.493 4.808 1.00 0.00 C ATOM 398 CG2 ILE A 29 -5.022 0.242 5.961 1.00 0.00 C ATOM 399 CD1 ILE A 29 -1.943 -0.191 5.843 1.00 0.00 C ATOM 0 H ILE A 29 -2.826 3.136 4.250 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.075 1.508 3.550 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.654 1.858 6.224 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.168 -0.251 4.097 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -2.199 1.201 4.247 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.543 -0.388 6.710 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -5.848 0.786 6.419 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -5.403 -0.382 5.152 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.112 -0.694 5.348 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.554 0.551 6.540 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.538 -0.924 6.388 1.00 0.00 H new ATOM 411 N GLU A 30 -5.464 4.117 5.487 1.00 0.00 N ATOM 412 CA GLU A 30 -6.451 4.974 6.133 1.00 0.00 C ATOM 413 C GLU A 30 -7.553 5.369 5.154 1.00 0.00 C ATOM 414 O GLU A 30 -8.671 5.689 5.558 1.00 0.00 O ATOM 415 CB GLU A 30 -5.779 6.229 6.694 1.00 0.00 C ATOM 416 CG GLU A 30 -4.910 5.962 7.911 1.00 0.00 C ATOM 417 CD GLU A 30 -4.638 7.214 8.721 1.00 0.00 C ATOM 418 OE1 GLU A 30 -3.755 8.001 8.318 1.00 0.00 O ATOM 419 OE2 GLU A 30 -5.307 7.409 9.757 1.00 0.00 O ATOM 0 H GLU A 30 -4.523 4.509 5.451 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.901 4.413 6.952 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.168 6.683 5.914 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.548 6.955 6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.398 5.222 8.546 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.963 5.530 7.588 1.00 0.00 H new ATOM 426 N ARG A 31 -7.229 5.344 3.865 1.00 0.00 N ATOM 427 CA ARG A 31 -8.190 5.700 2.829 1.00 0.00 C ATOM 428 C ARG A 31 -8.627 4.466 2.045 1.00 0.00 C ATOM 429 O ARG A 31 -9.819 4.243 1.831 1.00 0.00 O ATOM 430 CB ARG A 31 -7.586 6.734 1.877 1.00 0.00 C ATOM 431 CG ARG A 31 -7.834 8.172 2.302 1.00 0.00 C ATOM 432 CD ARG A 31 -6.925 8.579 3.451 1.00 0.00 C ATOM 433 NE ARG A 31 -7.530 8.302 4.752 1.00 0.00 N ATOM 434 CZ ARG A 31 -8.565 8.976 5.240 1.00 0.00 C ATOM 435 NH1 ARG A 31 -9.108 9.962 4.539 1.00 0.00 N ATOM 436 NH2 ARG A 31 -9.059 8.665 6.431 1.00 0.00 N ATOM 0 H ARG A 31 -6.308 5.081 3.514 1.00 0.00 H new ATOM 0 HA ARG A 31 -9.066 6.130 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.511 6.565 1.806 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.999 6.582 0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.670 8.837 1.454 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.875 8.289 2.602 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.978 8.045 3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.699 9.643 3.375 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.136 7.549 5.316 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.731 10.204 3.623 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.903 10.478 4.916 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.644 7.907 6.973 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.854 9.184 6.805 1.00 0.00 H new ATOM 450 N VAL A 32 -7.654 3.667 1.619 1.00 0.00 N ATOM 451 CA VAL A 32 -7.938 2.455 0.859 1.00 0.00 C ATOM 452 C VAL A 32 -8.628 1.410 1.729 1.00 0.00 C ATOM 453 O VAL A 32 -9.801 1.095 1.527 1.00 0.00 O ATOM 454 CB VAL A 32 -6.651 1.847 0.270 1.00 0.00 C ATOM 455 CG1 VAL A 32 -6.947 0.513 -0.396 1.00 0.00 C ATOM 456 CG2 VAL A 32 -6.009 2.813 -0.714 1.00 0.00 C ATOM 0 H VAL A 32 -6.662 3.837 1.787 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.602 2.741 0.044 1.00 0.00 H new ATOM 0 HB VAL A 32 -5.947 1.671 1.083 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.026 0.099 -0.806 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.359 -0.177 0.340 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.668 0.660 -1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -5.101 2.368 -1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -6.706 3.022 -1.526 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.760 3.742 -0.202 1.00 0.00 H new ATOM 466 N HIS A 33 -7.893 0.876 2.699 1.00 0.00 N ATOM 467 CA HIS A 33 -8.434 -0.133 3.602 1.00 0.00 C ATOM 468 C HIS A 33 -8.871 0.496 4.922 1.00 0.00 C ATOM 469 O HIS A 33 -8.253 0.273 5.963 1.00 0.00 O ATOM 470 CB HIS A 33 -7.395 -1.224 3.863 1.00 0.00 C ATOM 471 CG HIS A 33 -6.656 -1.654 2.634 1.00 0.00 C ATOM 472 ND1 HIS A 33 -7.275 -2.243 1.551 1.00 0.00 N ATOM 473 CD2 HIS A 33 -5.342 -1.577 2.318 1.00 0.00 C ATOM 474 CE1 HIS A 33 -6.373 -2.510 0.624 1.00 0.00 C ATOM 475 NE2 HIS A 33 -5.192 -2.116 1.064 1.00 0.00 N ATOM 0 H HIS A 33 -6.921 1.125 2.880 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.307 -0.579 3.126 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -6.678 -0.862 4.600 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.892 -2.090 4.300 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -4.557 -1.168 2.937 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.568 -2.972 -0.332 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -4.312 -2.199 0.555 1.00 0.00 H new