USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 207 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 187 CYS SG : rot -135:sc= 0.45 USER MOD Set 1.2: A 190 CYS SG : rot 157:sc= 0.562 USER MOD Set 1.3: A 203 HIS : no HE2:sc= -0.667 K(o=0.35,f=-0.16) USER MOD Set 1.4: A 209 HIS : no HD1:sc= 0 K(o=0.35,f=-0.22) USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 188 SER OG : rot 180:sc= 0 USER MOD Single : A 191 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 193 THR OG1 : rot 180:sc= 0 USER MOD Single : A 195 ASN : amide:sc= -0.054 X(o=-0.054,f=-0.054) USER MOD Single : A 199 MET CE :methyl -176:sc= 0 (180deg=-0.025) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 202 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.42) USER MOD Single : A 204 TYR OH : rot -12:sc= 0.623 USER MOD Single : A 207 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0819) USER MOD Single : A 208 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0591) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -13.492 0.477 -27.693 1.00 0.00 N ATOM 233 CA ASP A 182 -14.137 0.056 -28.950 1.00 0.00 C ATOM 234 C ASP A 182 -13.856 0.976 -30.168 1.00 0.00 C ATOM 235 O ASP A 182 -14.781 1.579 -30.723 1.00 0.00 O ATOM 236 CB ASP A 182 -15.643 -0.161 -28.674 1.00 0.00 C ATOM 237 CG ASP A 182 -16.450 1.118 -28.381 1.00 0.00 C ATOM 238 OD1 ASP A 182 -15.953 1.987 -27.622 1.00 0.00 O ATOM 239 OD2 ASP A 182 -17.596 1.215 -28.884 1.00 0.00 O ATOM 0 HA ASP A 182 -13.684 -0.884 -29.264 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -16.085 -0.660 -29.536 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -15.746 -0.838 -27.826 1.00 0.00 H new ATOM 244 N PRO A 183 -12.587 1.103 -30.608 1.00 0.00 N ATOM 245 CA PRO A 183 -12.216 1.907 -31.773 1.00 0.00 C ATOM 246 C PRO A 183 -12.542 1.178 -33.090 1.00 0.00 C ATOM 247 O PRO A 183 -12.784 -0.033 -33.116 1.00 0.00 O ATOM 248 CB PRO A 183 -10.704 2.110 -31.627 1.00 0.00 C ATOM 249 CG PRO A 183 -10.247 0.796 -30.997 1.00 0.00 C ATOM 250 CD PRO A 183 -11.404 0.451 -30.061 1.00 0.00 C ATOM 0 HA PRO A 183 -12.767 2.847 -31.811 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -10.224 2.286 -32.590 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -10.470 2.966 -30.994 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -10.088 0.021 -31.747 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -9.309 0.912 -30.455 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -11.548 -0.628 -30.003 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -11.202 0.801 -29.049 1.00 0.00 H new ATOM 258 N ASP A 184 -12.492 1.901 -34.210 1.00 0.00 N ATOM 259 CA ASP A 184 -12.647 1.308 -35.544 1.00 0.00 C ATOM 260 C ASP A 184 -11.380 0.516 -35.932 1.00 0.00 C ATOM 261 O ASP A 184 -10.258 0.958 -35.662 1.00 0.00 O ATOM 262 CB ASP A 184 -12.969 2.395 -36.583 1.00 0.00 C ATOM 263 CG ASP A 184 -11.811 3.370 -36.834 1.00 0.00 C ATOM 264 OD1 ASP A 184 -11.585 4.248 -35.966 1.00 0.00 O ATOM 265 OD2 ASP A 184 -11.165 3.253 -37.903 1.00 0.00 O ATOM 0 H ASP A 184 -12.344 2.910 -34.221 1.00 0.00 H new ATOM 0 HA ASP A 184 -13.484 0.610 -35.523 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -13.240 1.917 -37.524 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -13.840 2.958 -36.249 1.00 0.00 H new ATOM 270 N LYS A 185 -11.549 -0.643 -36.578 1.00 0.00 N ATOM 271 CA LYS A 185 -10.471 -1.541 -37.025 1.00 0.00 C ATOM 272 C LYS A 185 -10.761 -2.074 -38.432 1.00 0.00 C ATOM 273 O LYS A 185 -11.901 -2.024 -38.893 1.00 0.00 O ATOM 274 CB LYS A 185 -10.325 -2.692 -36.012 1.00 0.00 C ATOM 275 CG LYS A 185 -9.764 -2.302 -34.634 1.00 0.00 C ATOM 276 CD LYS A 185 -8.301 -1.839 -34.692 1.00 0.00 C ATOM 277 CE LYS A 185 -7.784 -1.552 -33.280 1.00 0.00 C ATOM 278 NZ LYS A 185 -6.371 -1.119 -33.307 1.00 0.00 N ATOM 0 H LYS A 185 -12.476 -0.998 -36.814 1.00 0.00 H new ATOM 0 HA LYS A 185 -9.532 -0.990 -37.074 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -11.303 -3.151 -35.869 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -9.676 -3.453 -36.446 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -10.375 -1.505 -34.211 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -9.843 -3.156 -33.961 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -7.687 -2.606 -35.164 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -8.219 -0.943 -35.307 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -8.396 -0.778 -32.816 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -7.881 -2.447 -32.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 -6.047 -0.931 -32.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -5.786 -1.869 -33.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 -6.284 -0.252 -33.875 1.00 0.00 H new ATOM 292 N PHE A 186 -9.735 -2.583 -39.113 1.00 0.00 N ATOM 293 CA PHE A 186 -9.824 -3.080 -40.493 1.00 0.00 C ATOM 294 C PHE A 186 -8.875 -4.264 -40.760 1.00 0.00 C ATOM 295 O PHE A 186 -7.846 -4.409 -40.093 1.00 0.00 O ATOM 296 CB PHE A 186 -9.513 -1.896 -41.432 1.00 0.00 C ATOM 297 CG PHE A 186 -9.480 -2.216 -42.918 1.00 0.00 C ATOM 298 CD1 PHE A 186 -10.677 -2.459 -43.615 1.00 0.00 C ATOM 299 CD2 PHE A 186 -8.252 -2.286 -43.605 1.00 0.00 C ATOM 300 CE1 PHE A 186 -10.650 -2.822 -44.973 1.00 0.00 C ATOM 301 CE2 PHE A 186 -8.226 -2.605 -44.975 1.00 0.00 C ATOM 302 CZ PHE A 186 -9.423 -2.885 -45.657 1.00 0.00 C ATOM 0 H PHE A 186 -8.799 -2.665 -38.717 1.00 0.00 H new ATOM 0 HA PHE A 186 -10.828 -3.465 -40.673 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -10.259 -1.119 -41.264 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -8.547 -1.477 -41.149 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -11.624 -2.366 -43.104 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -7.329 -2.094 -43.079 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -11.570 -3.052 -45.490 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -7.285 -2.635 -45.504 1.00 0.00 H new ATOM 0 HZ PHE A 186 -9.400 -3.148 -46.704 1.00 0.00 H new ATOM 312 N CYS A 187 -9.215 -5.084 -41.757 1.00 0.00 N ATOM 313 CA CYS A 187 -8.453 -6.234 -42.242 1.00 0.00 C ATOM 314 C CYS A 187 -8.261 -6.109 -43.765 1.00 0.00 C ATOM 315 O CYS A 187 -9.218 -6.179 -44.543 1.00 0.00 O ATOM 316 CB CYS A 187 -9.183 -7.532 -41.866 1.00 0.00 C ATOM 317 SG CYS A 187 -8.187 -8.966 -42.376 1.00 0.00 S ATOM 0 H CYS A 187 -10.082 -4.954 -42.278 1.00 0.00 H new ATOM 0 HA CYS A 187 -7.468 -6.259 -41.776 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -9.359 -7.563 -40.791 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -10.159 -7.565 -42.350 1.00 0.00 H new ATOM 0 HG CYS A 187 -8.953 -9.843 -42.954 1.00 0.00 H new ATOM 322 N SER A 188 -7.013 -5.891 -44.193 1.00 0.00 N ATOM 323 CA SER A 188 -6.650 -5.737 -45.609 1.00 0.00 C ATOM 324 C SER A 188 -6.706 -7.061 -46.390 1.00 0.00 C ATOM 325 O SER A 188 -7.041 -7.073 -47.578 1.00 0.00 O ATOM 326 CB SER A 188 -5.245 -5.127 -45.701 1.00 0.00 C ATOM 327 OG SER A 188 -4.950 -4.722 -47.028 1.00 0.00 O ATOM 0 H SER A 188 -6.217 -5.815 -43.560 1.00 0.00 H new ATOM 0 HA SER A 188 -7.385 -5.077 -46.069 1.00 0.00 H new ATOM 0 HB2 SER A 188 -5.173 -4.270 -45.031 1.00 0.00 H new ATOM 0 HB3 SER A 188 -4.506 -5.856 -45.367 1.00 0.00 H new ATOM 0 HG SER A 188 -4.050 -4.335 -47.060 1.00 0.00 H new ATOM 333 N LEU A 189 -6.419 -8.189 -45.727 1.00 0.00 N ATOM 334 CA LEU A 189 -6.430 -9.531 -46.325 1.00 0.00 C ATOM 335 C LEU A 189 -7.851 -10.038 -46.656 1.00 0.00 C ATOM 336 O LEU A 189 -7.982 -10.917 -47.513 1.00 0.00 O ATOM 337 CB LEU A 189 -5.710 -10.533 -45.395 1.00 0.00 C ATOM 338 CG LEU A 189 -4.173 -10.450 -45.291 1.00 0.00 C ATOM 339 CD1 LEU A 189 -3.483 -10.593 -46.651 1.00 0.00 C ATOM 340 CD2 LEU A 189 -3.654 -9.176 -44.621 1.00 0.00 C ATOM 0 H LEU A 189 -6.167 -8.194 -44.739 1.00 0.00 H new ATOM 0 HA LEU A 189 -5.897 -9.455 -47.273 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -6.119 -10.411 -44.392 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -5.968 -11.539 -45.725 1.00 0.00 H new ATOM 0 HG LEU A 189 -3.918 -11.296 -44.652 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -2.403 -10.527 -46.520 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -3.737 -11.559 -47.088 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -3.817 -9.795 -47.314 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -2.565 -9.199 -44.589 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -3.982 -8.306 -45.190 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -4.045 -9.114 -43.606 1.00 0.00 H new ATOM 352 N CYS A 190 -8.883 -9.481 -46.010 1.00 0.00 N ATOM 353 CA CYS A 190 -10.299 -9.849 -46.158 1.00 0.00 C ATOM 354 C CYS A 190 -11.203 -8.684 -46.621 1.00 0.00 C ATOM 355 O CYS A 190 -12.383 -8.904 -46.918 1.00 0.00 O ATOM 356 CB CYS A 190 -10.810 -10.353 -44.792 1.00 0.00 C ATOM 357 SG CYS A 190 -9.872 -11.772 -44.146 1.00 0.00 S ATOM 0 H CYS A 190 -8.748 -8.726 -45.338 1.00 0.00 H new ATOM 0 HA CYS A 190 -10.352 -10.614 -46.933 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -10.762 -9.537 -44.071 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.859 -10.633 -44.886 1.00 0.00 H new ATOM 0 HG CYS A 190 -10.000 -11.824 -42.853 1.00 0.00 H new ATOM 362 N HIS A 191 -10.680 -7.449 -46.648 1.00 0.00 N ATOM 363 CA HIS A 191 -11.416 -6.205 -46.927 1.00 0.00 C ATOM 364 C HIS A 191 -12.662 -6.096 -46.022 1.00 0.00 C ATOM 365 O HIS A 191 -13.801 -5.987 -46.487 1.00 0.00 O ATOM 366 CB HIS A 191 -11.666 -6.043 -48.437 1.00 0.00 C ATOM 367 CG HIS A 191 -11.942 -4.614 -48.833 1.00 0.00 C ATOM 368 ND1 HIS A 191 -13.158 -3.962 -48.751 1.00 0.00 N ATOM 369 CD2 HIS A 191 -11.025 -3.719 -49.313 1.00 0.00 C ATOM 370 CE1 HIS A 191 -12.985 -2.694 -49.172 1.00 0.00 C ATOM 371 NE2 HIS A 191 -11.694 -2.528 -49.519 1.00 0.00 N ATOM 0 H HIS A 191 -9.690 -7.282 -46.468 1.00 0.00 H new ATOM 0 HA HIS A 191 -10.809 -5.340 -46.661 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -10.797 -6.406 -48.986 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -12.511 -6.666 -48.730 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -9.977 -3.908 -49.496 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -13.753 -1.937 -49.223 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -11.279 -1.667 -49.875 1.00 0.00 H new ATOM 380 N ALA A 192 -12.426 -6.173 -44.709 1.00 0.00 N ATOM 381 CA ALA A 192 -13.441 -6.189 -43.648 1.00 0.00 C ATOM 382 C ALA A 192 -13.175 -5.107 -42.585 1.00 0.00 C ATOM 383 O ALA A 192 -12.021 -4.792 -42.300 1.00 0.00 O ATOM 384 CB ALA A 192 -13.448 -7.596 -43.027 1.00 0.00 C ATOM 0 H ALA A 192 -11.478 -6.229 -44.338 1.00 0.00 H new ATOM 0 HA ALA A 192 -14.419 -5.960 -44.071 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -14.194 -7.640 -42.233 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -13.691 -8.331 -43.794 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -12.464 -7.816 -42.613 1.00 0.00 H new ATOM 390 N THR A 193 -14.238 -4.551 -41.991 1.00 0.00 N ATOM 391 CA THR A 193 -14.184 -3.462 -40.989 1.00 0.00 C ATOM 392 C THR A 193 -14.902 -3.867 -39.696 1.00 0.00 C ATOM 393 O THR A 193 -15.897 -4.597 -39.743 1.00 0.00 O ATOM 394 CB THR A 193 -14.821 -2.177 -41.561 1.00 0.00 C ATOM 395 OG1 THR A 193 -14.287 -1.871 -42.835 1.00 0.00 O ATOM 396 CG2 THR A 193 -14.589 -0.931 -40.703 1.00 0.00 C ATOM 0 H THR A 193 -15.191 -4.850 -42.196 1.00 0.00 H new ATOM 0 HA THR A 193 -13.136 -3.271 -40.756 1.00 0.00 H new ATOM 0 HB THR A 193 -15.887 -2.401 -41.596 1.00 0.00 H new ATOM 0 HG1 THR A 193 -14.706 -1.054 -43.178 1.00 0.00 H new ATOM 0 HG21 THR A 193 -15.067 -0.072 -41.173 1.00 0.00 H new ATOM 0 HG22 THR A 193 -15.015 -1.087 -39.712 1.00 0.00 H new ATOM 0 HG23 THR A 193 -13.519 -0.746 -40.612 1.00 0.00 H new ATOM 404 N PHE A 194 -14.415 -3.393 -38.543 1.00 0.00 N ATOM 405 CA PHE A 194 -14.939 -3.719 -37.207 1.00 0.00 C ATOM 406 C PHE A 194 -15.033 -2.462 -36.329 1.00 0.00 C ATOM 407 O PHE A 194 -14.326 -1.480 -36.566 1.00 0.00 O ATOM 408 CB PHE A 194 -14.037 -4.783 -36.542 1.00 0.00 C ATOM 409 CG PHE A 194 -13.424 -5.782 -37.510 1.00 0.00 C ATOM 410 CD1 PHE A 194 -14.216 -6.802 -38.071 1.00 0.00 C ATOM 411 CD2 PHE A 194 -12.098 -5.605 -37.953 1.00 0.00 C ATOM 412 CE1 PHE A 194 -13.692 -7.617 -39.090 1.00 0.00 C ATOM 413 CE2 PHE A 194 -11.576 -6.417 -38.971 1.00 0.00 C ATOM 414 CZ PHE A 194 -12.377 -7.416 -39.546 1.00 0.00 C ATOM 0 H PHE A 194 -13.622 -2.753 -38.511 1.00 0.00 H new ATOM 0 HA PHE A 194 -15.946 -4.122 -37.315 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -13.235 -4.277 -36.005 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -14.623 -5.327 -35.801 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -15.225 -6.958 -37.719 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -11.480 -4.840 -37.506 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -14.300 -8.398 -39.523 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -10.561 -6.274 -39.311 1.00 0.00 H new ATOM 0 HZ PHE A 194 -11.982 -8.032 -40.341 1.00 0.00 H new ATOM 424 N ASN A 195 -15.899 -2.487 -35.309 1.00 0.00 N ATOM 425 CA ASN A 195 -16.148 -1.354 -34.401 1.00 0.00 C ATOM 426 C ASN A 195 -16.257 -1.771 -32.916 1.00 0.00 C ATOM 427 O ASN A 195 -16.809 -1.035 -32.098 1.00 0.00 O ATOM 428 CB ASN A 195 -17.404 -0.604 -34.895 1.00 0.00 C ATOM 429 CG ASN A 195 -17.221 0.034 -36.264 1.00 0.00 C ATOM 430 OD1 ASN A 195 -17.567 -0.529 -37.294 1.00 0.00 O ATOM 431 ND2 ASN A 195 -16.681 1.232 -36.322 1.00 0.00 N ATOM 0 H ASN A 195 -16.459 -3.310 -35.085 1.00 0.00 H new ATOM 0 HA ASN A 195 -15.286 -0.687 -34.430 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -18.242 -1.299 -34.934 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -17.665 0.169 -34.173 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -16.551 1.690 -37.224 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -16.392 1.703 -35.465 1.00 0.00 H new ATOM 438 N ASP A 196 -15.732 -2.944 -32.547 1.00 0.00 N ATOM 439 CA ASP A 196 -15.723 -3.482 -31.178 1.00 0.00 C ATOM 440 C ASP A 196 -14.429 -4.282 -30.918 1.00 0.00 C ATOM 441 O ASP A 196 -13.866 -4.846 -31.864 1.00 0.00 O ATOM 442 CB ASP A 196 -16.965 -4.366 -30.958 1.00 0.00 C ATOM 443 CG ASP A 196 -18.245 -3.543 -30.781 1.00 0.00 C ATOM 444 OD1 ASP A 196 -18.410 -2.962 -29.683 1.00 0.00 O ATOM 445 OD2 ASP A 196 -19.067 -3.518 -31.728 1.00 0.00 O ATOM 0 H ASP A 196 -15.284 -3.570 -33.217 1.00 0.00 H new ATOM 0 HA ASP A 196 -15.753 -2.653 -30.471 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -17.084 -5.039 -31.807 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -16.812 -4.989 -30.077 1.00 0.00 H new ATOM 450 N PRO A 197 -13.944 -4.355 -29.660 1.00 0.00 N ATOM 451 CA PRO A 197 -12.685 -5.029 -29.334 1.00 0.00 C ATOM 452 C PRO A 197 -12.722 -6.528 -29.625 1.00 0.00 C ATOM 453 O PRO A 197 -11.828 -7.078 -30.268 1.00 0.00 O ATOM 454 CB PRO A 197 -12.449 -4.789 -27.833 1.00 0.00 C ATOM 455 CG PRO A 197 -13.811 -4.377 -27.275 1.00 0.00 C ATOM 456 CD PRO A 197 -14.537 -3.766 -28.467 1.00 0.00 C ATOM 0 HA PRO A 197 -11.882 -4.628 -29.953 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -12.079 -5.690 -27.343 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -11.705 -4.009 -27.671 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -14.353 -5.234 -26.876 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -13.707 -3.659 -26.462 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -15.605 -3.977 -28.420 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -14.427 -2.682 -28.474 1.00 0.00 H new ATOM 464 N VAL A 198 -13.777 -7.191 -29.148 1.00 0.00 N ATOM 465 CA VAL A 198 -13.971 -8.636 -29.300 1.00 0.00 C ATOM 466 C VAL A 198 -14.269 -8.990 -30.757 1.00 0.00 C ATOM 467 O VAL A 198 -13.749 -9.985 -31.245 1.00 0.00 O ATOM 468 CB VAL A 198 -15.051 -9.132 -28.319 1.00 0.00 C ATOM 469 CG1 VAL A 198 -15.304 -10.639 -28.438 1.00 0.00 C ATOM 470 CG2 VAL A 198 -14.605 -8.840 -26.875 1.00 0.00 C ATOM 0 H VAL A 198 -14.532 -6.733 -28.638 1.00 0.00 H new ATOM 0 HA VAL A 198 -13.049 -9.158 -29.043 1.00 0.00 H new ATOM 0 HB VAL A 198 -15.972 -8.606 -28.569 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -16.073 -10.936 -27.725 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -15.636 -10.873 -29.449 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -14.383 -11.181 -28.224 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -15.368 -9.191 -26.180 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -13.666 -9.356 -26.673 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -14.464 -7.767 -26.748 1.00 0.00 H new ATOM 480 N MET A 199 -15.021 -8.159 -31.488 1.00 0.00 N ATOM 481 CA MET A 199 -15.287 -8.363 -32.922 1.00 0.00 C ATOM 482 C MET A 199 -13.978 -8.359 -33.727 1.00 0.00 C ATOM 483 O MET A 199 -13.736 -9.272 -34.519 1.00 0.00 O ATOM 484 CB MET A 199 -16.242 -7.262 -33.411 1.00 0.00 C ATOM 485 CG MET A 199 -16.684 -7.428 -34.870 1.00 0.00 C ATOM 486 SD MET A 199 -17.563 -5.989 -35.551 1.00 0.00 S ATOM 487 CE MET A 199 -19.076 -5.998 -34.548 1.00 0.00 C ATOM 0 H MET A 199 -15.464 -7.324 -31.104 1.00 0.00 H new ATOM 0 HA MET A 199 -15.754 -9.336 -33.072 1.00 0.00 H new ATOM 0 HB2 MET A 199 -17.125 -7.251 -32.773 1.00 0.00 H new ATOM 0 HB3 MET A 199 -15.754 -6.294 -33.297 1.00 0.00 H new ATOM 0 HG2 MET A 199 -15.805 -7.627 -35.484 1.00 0.00 H new ATOM 0 HG3 MET A 199 -17.330 -8.303 -34.945 1.00 0.00 H new ATOM 0 HE1 MET A 199 -19.749 -5.215 -34.897 1.00 0.00 H new ATOM 0 HE2 MET A 199 -19.568 -6.966 -34.640 1.00 0.00 H new ATOM 0 HE3 MET A 199 -18.821 -5.818 -33.504 1.00 0.00 H new ATOM 497 N ALA A 200 -13.111 -7.367 -33.486 1.00 0.00 N ATOM 498 CA ALA A 200 -11.795 -7.277 -34.115 1.00 0.00 C ATOM 499 C ALA A 200 -10.932 -8.502 -33.768 1.00 0.00 C ATOM 500 O ALA A 200 -10.429 -9.192 -34.657 1.00 0.00 O ATOM 501 CB ALA A 200 -11.117 -5.987 -33.636 1.00 0.00 C ATOM 0 H ALA A 200 -13.309 -6.600 -32.843 1.00 0.00 H new ATOM 0 HA ALA A 200 -11.910 -7.258 -35.199 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -10.132 -5.902 -34.095 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -11.726 -5.129 -33.921 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -11.011 -6.013 -32.551 1.00 0.00 H new ATOM 507 N GLN A 201 -10.786 -8.790 -32.469 1.00 0.00 N ATOM 508 CA GLN A 201 -9.981 -9.905 -31.972 1.00 0.00 C ATOM 509 C GLN A 201 -10.445 -11.266 -32.526 1.00 0.00 C ATOM 510 O GLN A 201 -9.615 -12.069 -32.957 1.00 0.00 O ATOM 511 CB GLN A 201 -9.991 -9.882 -30.435 1.00 0.00 C ATOM 512 CG GLN A 201 -9.025 -10.909 -29.821 1.00 0.00 C ATOM 513 CD GLN A 201 -8.978 -10.819 -28.294 1.00 0.00 C ATOM 514 OE1 GLN A 201 -9.992 -10.801 -27.607 1.00 0.00 O ATOM 515 NE2 GLN A 201 -7.805 -10.763 -27.697 1.00 0.00 N ATOM 0 H GLN A 201 -11.230 -8.248 -31.728 1.00 0.00 H new ATOM 0 HA GLN A 201 -8.959 -9.779 -32.330 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -9.722 -8.884 -30.089 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -11.002 -10.082 -30.079 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -9.331 -11.913 -30.115 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -8.025 -10.750 -30.223 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -6.949 -10.777 -28.252 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -7.753 -10.706 -26.680 1.00 0.00 H new ATOM 524 N GLN A 202 -11.760 -11.519 -32.550 1.00 0.00 N ATOM 525 CA GLN A 202 -12.355 -12.746 -33.088 1.00 0.00 C ATOM 526 C GLN A 202 -12.089 -12.880 -34.590 1.00 0.00 C ATOM 527 O GLN A 202 -11.727 -13.967 -35.045 1.00 0.00 O ATOM 528 CB GLN A 202 -13.869 -12.781 -32.803 1.00 0.00 C ATOM 529 CG GLN A 202 -14.190 -13.138 -31.338 1.00 0.00 C ATOM 530 CD GLN A 202 -13.840 -14.576 -30.947 1.00 0.00 C ATOM 531 OE1 GLN A 202 -13.776 -15.492 -31.758 1.00 0.00 O ATOM 532 NE2 GLN A 202 -13.593 -14.838 -29.680 1.00 0.00 N ATOM 0 H GLN A 202 -12.452 -10.863 -32.189 1.00 0.00 H new ATOM 0 HA GLN A 202 -11.885 -13.593 -32.588 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -14.302 -11.809 -33.039 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -14.342 -13.509 -33.462 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -13.649 -12.454 -30.683 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -15.253 -12.975 -31.161 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -13.640 -14.092 -28.986 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -13.355 -15.787 -29.393 1.00 0.00 H new ATOM 541 N HIS A 203 -12.209 -11.793 -35.364 1.00 0.00 N ATOM 542 CA HIS A 203 -11.906 -11.838 -36.796 1.00 0.00 C ATOM 543 C HIS A 203 -10.447 -12.260 -37.034 1.00 0.00 C ATOM 544 O HIS A 203 -10.197 -13.203 -37.782 1.00 0.00 O ATOM 545 CB HIS A 203 -12.204 -10.496 -37.484 1.00 0.00 C ATOM 546 CG HIS A 203 -11.955 -10.591 -38.971 1.00 0.00 C ATOM 547 ND1 HIS A 203 -12.842 -11.063 -39.916 1.00 0.00 N ATOM 548 CD2 HIS A 203 -10.752 -10.406 -39.608 1.00 0.00 C ATOM 549 CE1 HIS A 203 -12.182 -11.193 -41.081 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.900 -10.821 -40.937 1.00 0.00 N ATOM 0 H HIS A 203 -12.511 -10.880 -35.024 1.00 0.00 H new ATOM 0 HA HIS A 203 -12.559 -12.587 -37.243 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -13.240 -10.210 -37.301 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -11.577 -9.714 -37.055 1.00 0.00 H new ATOM 0 HD1 HIS A 203 -13.827 -11.276 -39.759 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -9.851 -10.010 -39.162 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -12.621 -11.547 -42.002 1.00 0.00 H new ATOM 558 N TYR A 204 -9.485 -11.609 -36.372 1.00 0.00 N ATOM 559 CA TYR A 204 -8.049 -11.887 -36.521 1.00 0.00 C ATOM 560 C TYR A 204 -7.574 -13.301 -36.101 1.00 0.00 C ATOM 561 O TYR A 204 -6.389 -13.605 -36.262 1.00 0.00 O ATOM 562 CB TYR A 204 -7.243 -10.803 -35.781 1.00 0.00 C ATOM 563 CG TYR A 204 -7.484 -9.363 -36.216 1.00 0.00 C ATOM 564 CD1 TYR A 204 -7.647 -9.036 -37.579 1.00 0.00 C ATOM 565 CD2 TYR A 204 -7.505 -8.336 -35.250 1.00 0.00 C ATOM 566 CE1 TYR A 204 -7.859 -7.702 -37.972 1.00 0.00 C ATOM 567 CE2 TYR A 204 -7.707 -6.997 -35.639 1.00 0.00 C ATOM 568 CZ TYR A 204 -7.882 -6.674 -37.002 1.00 0.00 C ATOM 569 OH TYR A 204 -8.039 -5.374 -37.367 1.00 0.00 O ATOM 0 H TYR A 204 -9.683 -10.862 -35.707 1.00 0.00 H new ATOM 0 HA TYR A 204 -7.864 -11.862 -37.595 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -7.465 -10.880 -34.717 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -6.182 -11.023 -35.902 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -7.609 -9.815 -38.326 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -7.366 -8.577 -34.207 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -8.004 -7.463 -39.015 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -7.728 -6.216 -34.893 1.00 0.00 H new ATOM 0 HH TYR A 204 -7.929 -5.291 -38.337 1.00 0.00 H new ATOM 579 N VAL A 205 -8.449 -14.174 -35.576 1.00 0.00 N ATOM 580 CA VAL A 205 -8.098 -15.545 -35.143 1.00 0.00 C ATOM 581 C VAL A 205 -9.060 -16.639 -35.642 1.00 0.00 C ATOM 582 O VAL A 205 -8.678 -17.811 -35.691 1.00 0.00 O ATOM 583 CB VAL A 205 -7.916 -15.573 -33.608 1.00 0.00 C ATOM 584 CG1 VAL A 205 -9.244 -15.554 -32.840 1.00 0.00 C ATOM 585 CG2 VAL A 205 -7.083 -16.768 -33.130 1.00 0.00 C ATOM 0 H VAL A 205 -9.434 -13.949 -35.437 1.00 0.00 H new ATOM 0 HA VAL A 205 -7.152 -15.797 -35.622 1.00 0.00 H new ATOM 0 HB VAL A 205 -7.375 -14.653 -33.386 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -9.045 -15.575 -31.769 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -9.795 -14.647 -33.089 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -9.837 -16.426 -33.116 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -6.989 -16.735 -32.045 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -7.575 -17.695 -33.424 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -6.092 -16.725 -33.582 1.00 0.00 H new ATOM 595 N GLY A 206 -10.290 -16.292 -36.039 1.00 0.00 N ATOM 596 CA GLY A 206 -11.290 -17.242 -36.542 1.00 0.00 C ATOM 597 C GLY A 206 -10.940 -17.848 -37.909 1.00 0.00 C ATOM 598 O GLY A 206 -10.269 -17.222 -38.734 1.00 0.00 O ATOM 0 H GLY A 206 -10.624 -15.328 -36.020 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -11.408 -18.048 -35.818 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -12.253 -16.736 -36.615 1.00 0.00 H new ATOM 602 N LYS A 207 -11.416 -19.074 -38.169 1.00 0.00 N ATOM 603 CA LYS A 207 -11.163 -19.839 -39.411 1.00 0.00 C ATOM 604 C LYS A 207 -11.485 -19.072 -40.701 1.00 0.00 C ATOM 605 O LYS A 207 -10.759 -19.209 -41.686 1.00 0.00 O ATOM 606 CB LYS A 207 -11.925 -21.177 -39.329 1.00 0.00 C ATOM 607 CG LYS A 207 -11.653 -22.166 -40.477 1.00 0.00 C ATOM 608 CD LYS A 207 -10.177 -22.592 -40.577 1.00 0.00 C ATOM 609 CE LYS A 207 -9.956 -23.669 -41.646 1.00 0.00 C ATOM 610 NZ LYS A 207 -10.568 -24.961 -41.268 1.00 0.00 N ATOM 0 H LYS A 207 -12.004 -19.580 -37.507 1.00 0.00 H new ATOM 0 HA LYS A 207 -10.090 -20.021 -39.474 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -11.671 -21.662 -38.387 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -12.994 -20.965 -39.301 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -12.271 -23.053 -40.337 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -11.957 -21.711 -41.419 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -9.564 -21.721 -40.809 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -9.843 -22.968 -39.610 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -10.378 -23.332 -42.593 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -8.887 -23.808 -41.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -10.282 -25.693 -41.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -10.250 -25.230 -40.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -11.604 -24.869 -41.274 1.00 0.00 H new ATOM 624 N LYS A 208 -12.533 -18.239 -40.696 1.00 0.00 N ATOM 625 CA LYS A 208 -12.948 -17.412 -41.848 1.00 0.00 C ATOM 626 C LYS A 208 -11.819 -16.507 -42.359 1.00 0.00 C ATOM 627 O LYS A 208 -11.610 -16.428 -43.568 1.00 0.00 O ATOM 628 CB LYS A 208 -14.198 -16.584 -41.490 1.00 0.00 C ATOM 629 CG LYS A 208 -15.427 -17.407 -41.058 1.00 0.00 C ATOM 630 CD LYS A 208 -15.916 -18.396 -42.130 1.00 0.00 C ATOM 631 CE LYS A 208 -17.177 -19.151 -41.688 1.00 0.00 C ATOM 632 NZ LYS A 208 -18.354 -18.260 -41.596 1.00 0.00 N ATOM 0 H LYS A 208 -13.131 -18.115 -39.879 1.00 0.00 H new ATOM 0 HA LYS A 208 -13.195 -18.093 -42.663 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -13.940 -15.896 -40.685 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -14.472 -15.977 -42.353 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -15.183 -17.960 -40.151 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -16.240 -16.725 -40.807 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -16.123 -17.855 -43.054 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -15.124 -19.112 -42.350 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -17.385 -19.954 -42.395 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -16.999 -19.617 -40.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -19.208 -18.829 -41.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -18.223 -17.592 -40.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -18.460 -17.732 -42.486 1.00 0.00 H new ATOM 646 N HIS A 209 -11.056 -15.883 -41.455 1.00 0.00 N ATOM 647 CA HIS A 209 -9.898 -15.044 -41.803 1.00 0.00 C ATOM 648 C HIS A 209 -8.798 -15.863 -42.481 1.00 0.00 C ATOM 649 O HIS A 209 -8.284 -15.460 -43.521 1.00 0.00 O ATOM 650 CB HIS A 209 -9.383 -14.344 -40.539 1.00 0.00 C ATOM 651 CG HIS A 209 -8.085 -13.581 -40.702 1.00 0.00 C ATOM 652 ND1 HIS A 209 -7.940 -12.321 -41.292 1.00 0.00 N ATOM 653 CD2 HIS A 209 -6.864 -13.995 -40.249 1.00 0.00 C ATOM 654 CE1 HIS A 209 -6.637 -12.014 -41.196 1.00 0.00 C ATOM 655 NE2 HIS A 209 -5.965 -13.001 -40.575 1.00 0.00 N ATOM 0 H HIS A 209 -11.224 -15.945 -40.451 1.00 0.00 H new ATOM 0 HA HIS A 209 -10.210 -14.287 -42.523 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -10.150 -13.653 -40.189 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -9.249 -15.093 -39.758 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -6.646 -14.920 -39.736 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.190 -11.103 -41.565 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -4.964 -13.012 -40.379 1.00 0.00 H new