USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 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 -143:sc= 0.376 USER MOD Set 1.2: A 190 CYS SG : rot -110:sc= 0.459 USER MOD Set 1.3: A 203 HIS : no HD1:sc= -0.786 K(o=-0.0099,f=-1.2) USER MOD Set 1.4: A 209 HIS : no HD1:sc= -0.0597 K(o=-0.0099,f=-0.78) 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= 0.917 K(o=0.92,f=-0.053) USER MOD Single : A 199 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 201 GLN : amide:sc= 0 X(o=0,f=-0.036) USER MOD Single : A 202 GLN : amide:sc=-0.00763 X(o=-0.0076,f=-0.43) USER MOD Single : A 204 TYR OH : rot -11:sc= 0.285 USER MOD Single : A 207 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 232 N ASP A 182 -5.041 -5.699 -22.524 1.00 0.00 N ATOM 233 CA ASP A 182 -5.876 -5.338 -23.679 1.00 0.00 C ATOM 234 C ASP A 182 -5.110 -4.498 -24.722 1.00 0.00 C ATOM 235 O ASP A 182 -5.324 -3.286 -24.832 1.00 0.00 O ATOM 236 CB ASP A 182 -7.180 -4.683 -23.173 1.00 0.00 C ATOM 237 CG ASP A 182 -7.010 -3.330 -22.456 1.00 0.00 C ATOM 238 OD1 ASP A 182 -6.142 -3.227 -21.556 1.00 0.00 O ATOM 239 OD2 ASP A 182 -7.786 -2.397 -22.775 1.00 0.00 O ATOM 0 HA ASP A 182 -6.151 -6.241 -24.225 1.00 0.00 H new ATOM 0 HB2 ASP A 182 -7.848 -4.542 -24.023 1.00 0.00 H new ATOM 0 HB3 ASP A 182 -7.673 -5.376 -22.491 1.00 0.00 H new ATOM 244 N PRO A 183 -4.195 -5.121 -25.491 1.00 0.00 N ATOM 245 CA PRO A 183 -3.420 -4.426 -26.514 1.00 0.00 C ATOM 246 C PRO A 183 -4.288 -4.071 -27.731 1.00 0.00 C ATOM 247 O PRO A 183 -5.221 -4.794 -28.091 1.00 0.00 O ATOM 248 CB PRO A 183 -2.300 -5.402 -26.894 1.00 0.00 C ATOM 249 CG PRO A 183 -2.931 -6.775 -26.667 1.00 0.00 C ATOM 250 CD PRO A 183 -3.851 -6.540 -25.469 1.00 0.00 C ATOM 0 HA PRO A 183 -3.027 -3.477 -26.149 1.00 0.00 H new ATOM 0 HB2 PRO A 183 -1.987 -5.270 -27.930 1.00 0.00 H new ATOM 0 HB3 PRO A 183 -1.415 -5.259 -26.273 1.00 0.00 H new ATOM 0 HG2 PRO A 183 -3.487 -7.113 -27.542 1.00 0.00 H new ATOM 0 HG3 PRO A 183 -2.178 -7.534 -26.455 1.00 0.00 H new ATOM 0 HD2 PRO A 183 -4.746 -7.158 -25.538 1.00 0.00 H new ATOM 0 HD3 PRO A 183 -3.352 -6.805 -24.537 1.00 0.00 H new ATOM 258 N ASP A 184 -3.948 -2.973 -28.407 1.00 0.00 N ATOM 259 CA ASP A 184 -4.604 -2.575 -29.658 1.00 0.00 C ATOM 260 C ASP A 184 -4.032 -3.429 -30.804 1.00 0.00 C ATOM 261 O ASP A 184 -2.813 -3.623 -30.884 1.00 0.00 O ATOM 262 CB ASP A 184 -4.381 -1.079 -29.917 1.00 0.00 C ATOM 263 CG ASP A 184 -4.993 -0.211 -28.813 1.00 0.00 C ATOM 264 OD1 ASP A 184 -6.235 -0.272 -28.643 1.00 0.00 O ATOM 265 OD2 ASP A 184 -4.224 0.512 -28.137 1.00 0.00 O ATOM 0 H ASP A 184 -3.212 -2.334 -28.106 1.00 0.00 H new ATOM 0 HA ASP A 184 -5.679 -2.741 -29.590 1.00 0.00 H new ATOM 0 HB2 ASP A 184 -3.312 -0.878 -29.986 1.00 0.00 H new ATOM 0 HB3 ASP A 184 -4.819 -0.807 -30.877 1.00 0.00 H new ATOM 270 N LYS A 185 -4.890 -3.955 -31.687 1.00 0.00 N ATOM 271 CA LYS A 185 -4.506 -4.848 -32.791 1.00 0.00 C ATOM 272 C LYS A 185 -5.235 -4.484 -34.088 1.00 0.00 C ATOM 273 O LYS A 185 -6.242 -3.776 -34.067 1.00 0.00 O ATOM 274 CB LYS A 185 -4.802 -6.301 -32.367 1.00 0.00 C ATOM 275 CG LYS A 185 -3.899 -6.882 -31.265 1.00 0.00 C ATOM 276 CD LYS A 185 -2.441 -7.057 -31.710 1.00 0.00 C ATOM 277 CE LYS A 185 -1.630 -7.720 -30.594 1.00 0.00 C ATOM 278 NZ LYS A 185 -0.224 -7.918 -31.003 1.00 0.00 N ATOM 0 H LYS A 185 -5.892 -3.769 -31.654 1.00 0.00 H new ATOM 0 HA LYS A 185 -3.441 -4.736 -32.996 1.00 0.00 H new ATOM 0 HB2 LYS A 185 -5.836 -6.355 -32.027 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -4.722 -6.938 -33.248 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -3.931 -6.226 -30.395 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -4.295 -7.848 -30.951 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -2.398 -7.666 -32.613 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -2.009 -6.088 -31.958 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.667 -7.102 -29.697 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -2.076 -8.681 -30.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.303 -8.369 -30.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 -0.190 -8.527 -31.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.206 -6.997 -31.224 1.00 0.00 H new ATOM 292 N PHE A 186 -4.725 -4.975 -35.215 1.00 0.00 N ATOM 293 CA PHE A 186 -5.256 -4.714 -36.556 1.00 0.00 C ATOM 294 C PHE A 186 -5.074 -5.924 -37.489 1.00 0.00 C ATOM 295 O PHE A 186 -4.131 -6.705 -37.331 1.00 0.00 O ATOM 296 CB PHE A 186 -4.538 -3.469 -37.118 1.00 0.00 C ATOM 297 CG PHE A 186 -4.857 -3.119 -38.563 1.00 0.00 C ATOM 298 CD1 PHE A 186 -6.106 -2.565 -38.898 1.00 0.00 C ATOM 299 CD2 PHE A 186 -3.911 -3.359 -39.579 1.00 0.00 C ATOM 300 CE1 PHE A 186 -6.428 -2.290 -40.239 1.00 0.00 C ATOM 301 CE2 PHE A 186 -4.218 -3.051 -40.917 1.00 0.00 C ATOM 302 CZ PHE A 186 -5.480 -2.527 -41.249 1.00 0.00 C ATOM 0 H PHE A 186 -3.907 -5.584 -35.224 1.00 0.00 H new ATOM 0 HA PHE A 186 -6.329 -4.535 -36.493 1.00 0.00 H new ATOM 0 HB2 PHE A 186 -4.791 -2.613 -36.492 1.00 0.00 H new ATOM 0 HB3 PHE A 186 -3.462 -3.622 -37.030 1.00 0.00 H new ATOM 0 HD1 PHE A 186 -6.823 -2.349 -38.120 1.00 0.00 H new ATOM 0 HD2 PHE A 186 -2.948 -3.780 -39.330 1.00 0.00 H new ATOM 0 HE1 PHE A 186 -7.402 -1.897 -40.492 1.00 0.00 H new ATOM 0 HE2 PHE A 186 -3.483 -3.217 -41.691 1.00 0.00 H new ATOM 0 HZ PHE A 186 -5.720 -2.307 -42.279 1.00 0.00 H new ATOM 312 N CYS A 187 -5.965 -6.052 -38.473 1.00 0.00 N ATOM 313 CA CYS A 187 -5.967 -7.083 -39.506 1.00 0.00 C ATOM 314 C CYS A 187 -5.861 -6.416 -40.888 1.00 0.00 C ATOM 315 O CYS A 187 -6.779 -5.726 -41.345 1.00 0.00 O ATOM 316 CB CYS A 187 -7.238 -7.935 -39.376 1.00 0.00 C ATOM 317 SG CYS A 187 -7.184 -9.288 -40.589 1.00 0.00 S ATOM 0 H CYS A 187 -6.746 -5.403 -38.574 1.00 0.00 H new ATOM 0 HA CYS A 187 -5.110 -7.745 -39.386 1.00 0.00 H new ATOM 0 HB2 CYS A 187 -7.316 -8.339 -38.367 1.00 0.00 H new ATOM 0 HB3 CYS A 187 -8.121 -7.318 -39.542 1.00 0.00 H new ATOM 0 HG CYS A 187 -8.378 -9.498 -41.058 1.00 0.00 H new ATOM 322 N SER A 188 -4.719 -6.606 -41.552 1.00 0.00 N ATOM 323 CA SER A 188 -4.441 -6.057 -42.886 1.00 0.00 C ATOM 324 C SER A 188 -5.152 -6.806 -44.022 1.00 0.00 C ATOM 325 O SER A 188 -5.243 -6.281 -45.135 1.00 0.00 O ATOM 326 CB SER A 188 -2.928 -6.052 -43.139 1.00 0.00 C ATOM 327 OG SER A 188 -2.386 -7.359 -43.000 1.00 0.00 O ATOM 0 H SER A 188 -3.947 -7.155 -41.174 1.00 0.00 H new ATOM 0 HA SER A 188 -4.836 -5.041 -42.890 1.00 0.00 H new ATOM 0 HB2 SER A 188 -2.724 -5.674 -44.141 1.00 0.00 H new ATOM 0 HB3 SER A 188 -2.440 -5.375 -42.438 1.00 0.00 H new ATOM 0 HG SER A 188 -1.421 -7.332 -43.167 1.00 0.00 H new ATOM 333 N LEU A 189 -5.680 -8.008 -43.760 1.00 0.00 N ATOM 334 CA LEU A 189 -6.404 -8.821 -44.743 1.00 0.00 C ATOM 335 C LEU A 189 -7.897 -8.444 -44.814 1.00 0.00 C ATOM 336 O LEU A 189 -8.503 -8.546 -45.886 1.00 0.00 O ATOM 337 CB LEU A 189 -6.244 -10.318 -44.411 1.00 0.00 C ATOM 338 CG LEU A 189 -4.796 -10.816 -44.229 1.00 0.00 C ATOM 339 CD1 LEU A 189 -4.801 -12.312 -43.913 1.00 0.00 C ATOM 340 CD2 LEU A 189 -3.929 -10.607 -45.474 1.00 0.00 C ATOM 0 H LEU A 189 -5.615 -8.450 -42.843 1.00 0.00 H new ATOM 0 HA LEU A 189 -5.971 -8.620 -45.723 1.00 0.00 H new ATOM 0 HB2 LEU A 189 -6.798 -10.529 -43.496 1.00 0.00 H new ATOM 0 HB3 LEU A 189 -6.710 -10.899 -45.207 1.00 0.00 H new ATOM 0 HG LEU A 189 -4.372 -10.231 -43.413 1.00 0.00 H new ATOM 0 HD11 LEU A 189 -3.776 -12.660 -43.785 1.00 0.00 H new ATOM 0 HD12 LEU A 189 -5.361 -12.488 -42.995 1.00 0.00 H new ATOM 0 HD13 LEU A 189 -5.269 -12.856 -44.734 1.00 0.00 H new ATOM 0 HD21 LEU A 189 -2.922 -10.978 -45.283 1.00 0.00 H new ATOM 0 HD22 LEU A 189 -4.362 -11.150 -46.314 1.00 0.00 H new ATOM 0 HD23 LEU A 189 -3.885 -9.544 -45.713 1.00 0.00 H new ATOM 352 N CYS A 190 -8.467 -8.000 -43.689 1.00 0.00 N ATOM 353 CA CYS A 190 -9.881 -7.650 -43.515 1.00 0.00 C ATOM 354 C CYS A 190 -10.130 -6.149 -43.234 1.00 0.00 C ATOM 355 O CYS A 190 -11.289 -5.722 -43.177 1.00 0.00 O ATOM 356 CB CYS A 190 -10.430 -8.495 -42.348 1.00 0.00 C ATOM 357 SG CYS A 190 -10.143 -10.284 -42.561 1.00 0.00 S ATOM 0 H CYS A 190 -7.928 -7.868 -42.833 1.00 0.00 H new ATOM 0 HA CYS A 190 -10.393 -7.860 -44.454 1.00 0.00 H new ATOM 0 HB2 CYS A 190 -9.964 -8.167 -41.419 1.00 0.00 H new ATOM 0 HB3 CYS A 190 -11.500 -8.314 -42.249 1.00 0.00 H new ATOM 0 HG CYS A 190 -11.275 -10.881 -42.789 1.00 0.00 H new ATOM 362 N HIS A 191 -9.069 -5.350 -43.038 1.00 0.00 N ATOM 363 CA HIS A 191 -9.119 -3.923 -42.674 1.00 0.00 C ATOM 364 C HIS A 191 -10.012 -3.691 -41.437 1.00 0.00 C ATOM 365 O HIS A 191 -11.004 -2.956 -41.477 1.00 0.00 O ATOM 366 CB HIS A 191 -9.456 -3.063 -43.907 1.00 0.00 C ATOM 367 CG HIS A 191 -9.129 -1.603 -43.714 1.00 0.00 C ATOM 368 ND1 HIS A 191 -7.889 -1.020 -43.902 1.00 0.00 N ATOM 369 CD2 HIS A 191 -9.992 -0.620 -43.313 1.00 0.00 C ATOM 370 CE1 HIS A 191 -7.995 0.293 -43.619 1.00 0.00 C ATOM 371 NE2 HIS A 191 -9.267 0.555 -43.258 1.00 0.00 N ATOM 0 H HIS A 191 -8.113 -5.694 -43.132 1.00 0.00 H new ATOM 0 HA HIS A 191 -8.132 -3.587 -42.356 1.00 0.00 H new ATOM 0 HB2 HIS A 191 -8.907 -3.442 -44.769 1.00 0.00 H new ATOM 0 HB3 HIS A 191 -10.517 -3.165 -44.135 1.00 0.00 H new ATOM 0 HD2 HIS A 191 -11.040 -0.740 -43.083 1.00 0.00 H new ATOM 0 HE1 HIS A 191 -7.194 1.015 -43.672 1.00 0.00 H new ATOM 0 HE2 HIS A 191 -9.633 1.468 -42.989 1.00 0.00 H new ATOM 380 N ALA A 192 -9.660 -4.363 -40.338 1.00 0.00 N ATOM 381 CA ALA A 192 -10.387 -4.364 -39.063 1.00 0.00 C ATOM 382 C ALA A 192 -9.449 -4.085 -37.873 1.00 0.00 C ATOM 383 O ALA A 192 -8.274 -4.444 -37.914 1.00 0.00 O ATOM 384 CB ALA A 192 -11.089 -5.723 -38.924 1.00 0.00 C ATOM 0 H ALA A 192 -8.824 -4.947 -40.310 1.00 0.00 H new ATOM 0 HA ALA A 192 -11.125 -3.562 -39.056 1.00 0.00 H new ATOM 0 HB1 ALA A 192 -11.639 -5.754 -37.983 1.00 0.00 H new ATOM 0 HB2 ALA A 192 -11.782 -5.861 -39.754 1.00 0.00 H new ATOM 0 HB3 ALA A 192 -10.345 -6.520 -38.936 1.00 0.00 H new ATOM 390 N THR A 193 -9.969 -3.455 -36.814 1.00 0.00 N ATOM 391 CA THR A 193 -9.220 -3.044 -35.605 1.00 0.00 C ATOM 392 C THR A 193 -9.843 -3.648 -34.342 1.00 0.00 C ATOM 393 O THR A 193 -11.066 -3.805 -34.270 1.00 0.00 O ATOM 394 CB THR A 193 -9.213 -1.506 -35.487 1.00 0.00 C ATOM 395 OG1 THR A 193 -8.757 -0.905 -36.684 1.00 0.00 O ATOM 396 CG2 THR A 193 -8.327 -0.961 -34.364 1.00 0.00 C ATOM 0 H THR A 193 -10.957 -3.205 -36.766 1.00 0.00 H new ATOM 0 HA THR A 193 -8.198 -3.410 -35.700 1.00 0.00 H new ATOM 0 HB THR A 193 -10.251 -1.256 -35.268 1.00 0.00 H new ATOM 0 HG1 THR A 193 -8.764 0.070 -36.584 1.00 0.00 H new ATOM 0 HG21 THR A 193 -8.382 0.128 -34.353 1.00 0.00 H new ATOM 0 HG22 THR A 193 -8.672 -1.351 -33.406 1.00 0.00 H new ATOM 0 HG23 THR A 193 -7.295 -1.271 -34.531 1.00 0.00 H new ATOM 404 N PHE A 194 -9.019 -3.971 -33.338 1.00 0.00 N ATOM 405 CA PHE A 194 -9.441 -4.600 -32.079 1.00 0.00 C ATOM 406 C PHE A 194 -8.773 -3.908 -30.885 1.00 0.00 C ATOM 407 O PHE A 194 -7.662 -3.385 -31.009 1.00 0.00 O ATOM 408 CB PHE A 194 -9.109 -6.108 -32.116 1.00 0.00 C ATOM 409 CG PHE A 194 -9.228 -6.736 -33.496 1.00 0.00 C ATOM 410 CD1 PHE A 194 -10.495 -6.925 -34.079 1.00 0.00 C ATOM 411 CD2 PHE A 194 -8.070 -6.985 -34.258 1.00 0.00 C ATOM 412 CE1 PHE A 194 -10.599 -7.311 -35.426 1.00 0.00 C ATOM 413 CE2 PHE A 194 -8.173 -7.382 -35.600 1.00 0.00 C ATOM 414 CZ PHE A 194 -9.438 -7.531 -36.187 1.00 0.00 C ATOM 0 H PHE A 194 -8.015 -3.798 -33.379 1.00 0.00 H new ATOM 0 HA PHE A 194 -10.519 -4.489 -31.962 1.00 0.00 H new ATOM 0 HB2 PHE A 194 -8.093 -6.255 -31.748 1.00 0.00 H new ATOM 0 HB3 PHE A 194 -9.775 -6.633 -31.431 1.00 0.00 H new ATOM 0 HD1 PHE A 194 -11.388 -6.773 -33.491 1.00 0.00 H new ATOM 0 HD2 PHE A 194 -7.096 -6.870 -33.806 1.00 0.00 H new ATOM 0 HE1 PHE A 194 -11.572 -7.439 -35.877 1.00 0.00 H new ATOM 0 HE2 PHE A 194 -7.281 -7.572 -36.179 1.00 0.00 H new ATOM 0 HZ PHE A 194 -9.520 -7.815 -37.226 1.00 0.00 H new ATOM 424 N ASN A 195 -9.445 -3.890 -29.731 1.00 0.00 N ATOM 425 CA ASN A 195 -8.979 -3.197 -28.518 1.00 0.00 C ATOM 426 C ASN A 195 -9.098 -4.059 -27.239 1.00 0.00 C ATOM 427 O ASN A 195 -9.064 -3.535 -26.127 1.00 0.00 O ATOM 428 CB ASN A 195 -9.751 -1.866 -28.384 1.00 0.00 C ATOM 429 CG ASN A 195 -9.801 -1.034 -29.657 1.00 0.00 C ATOM 430 OD1 ASN A 195 -10.773 -1.048 -30.400 1.00 0.00 O ATOM 431 ND2 ASN A 195 -8.767 -0.286 -29.963 1.00 0.00 N ATOM 0 H ASN A 195 -10.341 -4.362 -29.607 1.00 0.00 H new ATOM 0 HA ASN A 195 -7.913 -2.999 -28.625 1.00 0.00 H new ATOM 0 HB2 ASN A 195 -10.771 -2.083 -28.066 1.00 0.00 H new ATOM 0 HB3 ASN A 195 -9.291 -1.272 -27.595 1.00 0.00 H new ATOM 0 HD21 ASN A 195 -8.779 0.277 -30.814 1.00 0.00 H new ATOM 0 HD22 ASN A 195 -7.952 -0.267 -29.350 1.00 0.00 H new ATOM 438 N ASP A 196 -9.244 -5.380 -27.384 1.00 0.00 N ATOM 439 CA ASP A 196 -9.373 -6.364 -26.299 1.00 0.00 C ATOM 440 C ASP A 196 -8.721 -7.702 -26.709 1.00 0.00 C ATOM 441 O ASP A 196 -8.622 -7.986 -27.909 1.00 0.00 O ATOM 442 CB ASP A 196 -10.863 -6.554 -25.959 1.00 0.00 C ATOM 443 CG ASP A 196 -11.412 -5.413 -25.097 1.00 0.00 C ATOM 444 OD1 ASP A 196 -11.050 -5.370 -23.897 1.00 0.00 O ATOM 445 OD2 ASP A 196 -12.212 -4.604 -25.625 1.00 0.00 O ATOM 0 H ASP A 196 -9.277 -5.816 -28.306 1.00 0.00 H new ATOM 0 HA ASP A 196 -8.855 -6.000 -25.412 1.00 0.00 H new ATOM 0 HB2 ASP A 196 -11.439 -6.618 -26.882 1.00 0.00 H new ATOM 0 HB3 ASP A 196 -10.996 -7.500 -25.434 1.00 0.00 H new ATOM 450 N PRO A 197 -8.277 -8.540 -25.747 1.00 0.00 N ATOM 451 CA PRO A 197 -7.573 -9.788 -26.053 1.00 0.00 C ATOM 452 C PRO A 197 -8.442 -10.801 -26.799 1.00 0.00 C ATOM 453 O PRO A 197 -8.042 -11.359 -27.821 1.00 0.00 O ATOM 454 CB PRO A 197 -7.131 -10.362 -24.696 1.00 0.00 C ATOM 455 CG PRO A 197 -8.039 -9.687 -23.669 1.00 0.00 C ATOM 456 CD PRO A 197 -8.374 -8.342 -24.305 1.00 0.00 C ATOM 0 HA PRO A 197 -6.733 -9.585 -26.718 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -7.243 -11.446 -24.670 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -6.081 -10.145 -24.498 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -8.937 -10.275 -23.482 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -7.535 -9.562 -22.711 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.375 -8.016 -24.023 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -7.682 -7.570 -23.970 1.00 0.00 H new ATOM 464 N VAL A 198 -9.649 -11.036 -26.281 1.00 0.00 N ATOM 465 CA VAL A 198 -10.605 -11.996 -26.843 1.00 0.00 C ATOM 466 C VAL A 198 -11.174 -11.480 -28.164 1.00 0.00 C ATOM 467 O VAL A 198 -11.341 -12.264 -29.090 1.00 0.00 O ATOM 468 CB VAL A 198 -11.688 -12.335 -25.801 1.00 0.00 C ATOM 469 CG1 VAL A 198 -12.733 -13.322 -26.335 1.00 0.00 C ATOM 470 CG2 VAL A 198 -11.026 -12.971 -24.565 1.00 0.00 C ATOM 0 H VAL A 198 -9.996 -10.559 -25.449 1.00 0.00 H new ATOM 0 HA VAL A 198 -10.093 -12.929 -27.079 1.00 0.00 H new ATOM 0 HB VAL A 198 -12.192 -11.401 -25.553 1.00 0.00 H new ATOM 0 HG11 VAL A 198 -13.471 -13.525 -25.559 1.00 0.00 H new ATOM 0 HG12 VAL A 198 -13.229 -12.891 -27.205 1.00 0.00 H new ATOM 0 HG13 VAL A 198 -12.242 -14.252 -26.621 1.00 0.00 H new ATOM 0 HG21 VAL A 198 -11.790 -13.212 -23.826 1.00 0.00 H new ATOM 0 HG22 VAL A 198 -10.506 -13.883 -24.859 1.00 0.00 H new ATOM 0 HG23 VAL A 198 -10.312 -12.270 -24.133 1.00 0.00 H new ATOM 480 N MET A 199 -11.394 -10.167 -28.306 1.00 0.00 N ATOM 481 CA MET A 199 -11.845 -9.549 -29.564 1.00 0.00 C ATOM 482 C MET A 199 -10.831 -9.800 -30.693 1.00 0.00 C ATOM 483 O MET A 199 -11.211 -10.232 -31.783 1.00 0.00 O ATOM 484 CB MET A 199 -12.048 -8.045 -29.321 1.00 0.00 C ATOM 485 CG MET A 199 -12.637 -7.290 -30.515 1.00 0.00 C ATOM 486 SD MET A 199 -12.652 -5.494 -30.256 1.00 0.00 S ATOM 487 CE MET A 199 -13.504 -4.963 -31.767 1.00 0.00 C ATOM 0 H MET A 199 -11.264 -9.497 -27.548 1.00 0.00 H new ATOM 0 HA MET A 199 -12.788 -9.996 -29.879 1.00 0.00 H new ATOM 0 HB2 MET A 199 -12.706 -7.913 -28.462 1.00 0.00 H new ATOM 0 HB3 MET A 199 -11.089 -7.598 -29.060 1.00 0.00 H new ATOM 0 HG2 MET A 199 -12.058 -7.521 -31.409 1.00 0.00 H new ATOM 0 HG3 MET A 199 -13.654 -7.637 -30.695 1.00 0.00 H new ATOM 0 HE1 MET A 199 -13.598 -3.877 -31.769 1.00 0.00 H new ATOM 0 HE2 MET A 199 -12.931 -5.279 -32.638 1.00 0.00 H new ATOM 0 HE3 MET A 199 -14.496 -5.413 -31.803 1.00 0.00 H new ATOM 497 N ALA A 200 -9.539 -9.588 -30.414 1.00 0.00 N ATOM 498 CA ALA A 200 -8.454 -9.865 -31.353 1.00 0.00 C ATOM 499 C ALA A 200 -8.409 -11.359 -31.718 1.00 0.00 C ATOM 500 O ALA A 200 -8.444 -11.725 -32.895 1.00 0.00 O ATOM 501 CB ALA A 200 -7.131 -9.430 -30.706 1.00 0.00 C ATOM 0 H ALA A 200 -9.218 -9.216 -29.520 1.00 0.00 H new ATOM 0 HA ALA A 200 -8.620 -9.309 -32.276 1.00 0.00 H new ATOM 0 HB1 ALA A 200 -6.308 -9.629 -31.392 1.00 0.00 H new ATOM 0 HB2 ALA A 200 -7.168 -8.364 -30.483 1.00 0.00 H new ATOM 0 HB3 ALA A 200 -6.977 -9.988 -29.783 1.00 0.00 H new ATOM 507 N GLN A 201 -8.358 -12.228 -30.701 1.00 0.00 N ATOM 508 CA GLN A 201 -8.284 -13.677 -30.877 1.00 0.00 C ATOM 509 C GLN A 201 -9.474 -14.249 -31.672 1.00 0.00 C ATOM 510 O GLN A 201 -9.278 -15.082 -32.559 1.00 0.00 O ATOM 511 CB GLN A 201 -8.158 -14.338 -29.493 1.00 0.00 C ATOM 512 CG GLN A 201 -7.887 -15.849 -29.578 1.00 0.00 C ATOM 513 CD GLN A 201 -7.669 -16.483 -28.202 1.00 0.00 C ATOM 514 OE1 GLN A 201 -8.369 -16.213 -27.234 1.00 0.00 O ATOM 515 NE2 GLN A 201 -6.691 -17.354 -28.054 1.00 0.00 N ATOM 0 H GLN A 201 -8.367 -11.938 -29.723 1.00 0.00 H new ATOM 0 HA GLN A 201 -7.402 -13.904 -31.477 1.00 0.00 H new ATOM 0 HB2 GLN A 201 -7.351 -13.859 -28.939 1.00 0.00 H new ATOM 0 HB3 GLN A 201 -9.076 -14.169 -28.930 1.00 0.00 H new ATOM 0 HG2 GLN A 201 -8.727 -16.338 -30.071 1.00 0.00 H new ATOM 0 HG3 GLN A 201 -7.008 -16.023 -30.198 1.00 0.00 H new ATOM 0 HE21 GLN A 201 -6.096 -17.593 -28.848 1.00 0.00 H new ATOM 0 HE22 GLN A 201 -6.529 -17.789 -27.146 1.00 0.00 H new ATOM 524 N GLN A 202 -10.699 -13.790 -31.385 1.00 0.00 N ATOM 525 CA GLN A 202 -11.926 -14.213 -32.068 1.00 0.00 C ATOM 526 C GLN A 202 -11.908 -13.838 -33.553 1.00 0.00 C ATOM 527 O GLN A 202 -12.318 -14.647 -34.387 1.00 0.00 O ATOM 528 CB GLN A 202 -13.162 -13.602 -31.378 1.00 0.00 C ATOM 529 CG GLN A 202 -13.544 -14.327 -30.072 1.00 0.00 C ATOM 530 CD GLN A 202 -14.160 -15.717 -30.264 1.00 0.00 C ATOM 531 OE1 GLN A 202 -14.400 -16.203 -31.363 1.00 0.00 O ATOM 532 NE2 GLN A 202 -14.447 -16.421 -29.189 1.00 0.00 N ATOM 0 H GLN A 202 -10.867 -13.098 -30.654 1.00 0.00 H new ATOM 0 HA GLN A 202 -11.981 -15.300 -32.002 1.00 0.00 H new ATOM 0 HB2 GLN A 202 -12.967 -12.552 -31.160 1.00 0.00 H new ATOM 0 HB3 GLN A 202 -14.007 -13.634 -32.065 1.00 0.00 H new ATOM 0 HG2 GLN A 202 -12.652 -14.423 -29.452 1.00 0.00 H new ATOM 0 HG3 GLN A 202 -14.250 -13.705 -29.521 1.00 0.00 H new ATOM 0 HE21 GLN A 202 -14.257 -16.038 -28.263 1.00 0.00 H new ATOM 0 HE22 GLN A 202 -14.860 -17.349 -29.282 1.00 0.00 H new ATOM 541 N HIS A 203 -11.403 -12.648 -33.907 1.00 0.00 N ATOM 542 CA HIS A 203 -11.299 -12.250 -35.313 1.00 0.00 C ATOM 543 C HIS A 203 -10.369 -13.202 -36.080 1.00 0.00 C ATOM 544 O HIS A 203 -10.783 -13.792 -37.076 1.00 0.00 O ATOM 545 CB HIS A 203 -10.828 -10.793 -35.453 1.00 0.00 C ATOM 546 CG HIS A 203 -10.849 -10.345 -36.897 1.00 0.00 C ATOM 547 ND1 HIS A 203 -11.910 -9.753 -37.549 1.00 0.00 N ATOM 548 CD2 HIS A 203 -9.864 -10.540 -37.833 1.00 0.00 C ATOM 549 CE1 HIS A 203 -11.585 -9.626 -38.849 1.00 0.00 C ATOM 550 NE2 HIS A 203 -10.354 -10.114 -39.074 1.00 0.00 N ATOM 0 H HIS A 203 -11.064 -11.951 -33.244 1.00 0.00 H new ATOM 0 HA HIS A 203 -12.295 -12.316 -35.751 1.00 0.00 H new ATOM 0 HB2 HIS A 203 -11.470 -10.142 -34.859 1.00 0.00 H new ATOM 0 HB3 HIS A 203 -9.818 -10.695 -35.054 1.00 0.00 H new ATOM 0 HD2 HIS A 203 -8.883 -10.950 -37.645 1.00 0.00 H new ATOM 0 HE1 HIS A 203 -12.224 -9.193 -39.604 1.00 0.00 H new ATOM 0 HE2 HIS A 203 -9.871 -10.164 -39.971 1.00 0.00 H new ATOM 558 N TYR A 204 -9.137 -13.396 -35.597 1.00 0.00 N ATOM 559 CA TYR A 204 -8.111 -14.240 -36.227 1.00 0.00 C ATOM 560 C TYR A 204 -8.445 -15.742 -36.392 1.00 0.00 C ATOM 561 O TYR A 204 -7.646 -16.478 -36.978 1.00 0.00 O ATOM 562 CB TYR A 204 -6.777 -14.048 -35.483 1.00 0.00 C ATOM 563 CG TYR A 204 -6.253 -12.619 -35.415 1.00 0.00 C ATOM 564 CD1 TYR A 204 -6.341 -11.765 -36.535 1.00 0.00 C ATOM 565 CD2 TYR A 204 -5.644 -12.151 -34.232 1.00 0.00 C ATOM 566 CE1 TYR A 204 -5.850 -10.450 -36.469 1.00 0.00 C ATOM 567 CE2 TYR A 204 -5.140 -10.837 -34.166 1.00 0.00 C ATOM 568 CZ TYR A 204 -5.236 -9.983 -35.286 1.00 0.00 C ATOM 569 OH TYR A 204 -4.708 -8.731 -35.219 1.00 0.00 O ATOM 0 H TYR A 204 -8.815 -12.959 -34.733 1.00 0.00 H new ATOM 0 HA TYR A 204 -8.051 -13.892 -37.258 1.00 0.00 H new ATOM 0 HB2 TYR A 204 -6.894 -14.420 -34.465 1.00 0.00 H new ATOM 0 HB3 TYR A 204 -6.022 -14.669 -35.965 1.00 0.00 H new ATOM 0 HD1 TYR A 204 -6.789 -12.125 -37.450 1.00 0.00 H new ATOM 0 HD2 TYR A 204 -5.564 -12.802 -33.374 1.00 0.00 H new ATOM 0 HE1 TYR A 204 -5.942 -9.796 -37.324 1.00 0.00 H new ATOM 0 HE2 TYR A 204 -4.679 -10.482 -33.256 1.00 0.00 H new ATOM 0 HH TYR A 204 -4.675 -8.341 -36.118 1.00 0.00 H new ATOM 579 N VAL A 205 -9.603 -16.215 -35.913 1.00 0.00 N ATOM 580 CA VAL A 205 -10.053 -17.620 -36.022 1.00 0.00 C ATOM 581 C VAL A 205 -11.504 -17.762 -36.529 1.00 0.00 C ATOM 582 O VAL A 205 -11.993 -18.878 -36.710 1.00 0.00 O ATOM 583 CB VAL A 205 -9.797 -18.340 -34.676 1.00 0.00 C ATOM 584 CG1 VAL A 205 -10.850 -18.020 -33.608 1.00 0.00 C ATOM 585 CG2 VAL A 205 -9.665 -19.860 -34.820 1.00 0.00 C ATOM 0 H VAL A 205 -10.274 -15.621 -35.426 1.00 0.00 H new ATOM 0 HA VAL A 205 -9.462 -18.113 -36.794 1.00 0.00 H new ATOM 0 HB VAL A 205 -8.839 -17.942 -34.342 1.00 0.00 H new ATOM 0 HG11 VAL A 205 -10.612 -18.557 -32.690 1.00 0.00 H new ATOM 0 HG12 VAL A 205 -10.854 -16.948 -33.411 1.00 0.00 H new ATOM 0 HG13 VAL A 205 -11.834 -18.328 -33.963 1.00 0.00 H new ATOM 0 HG21 VAL A 205 -9.487 -20.304 -33.841 1.00 0.00 H new ATOM 0 HG22 VAL A 205 -10.584 -20.267 -35.241 1.00 0.00 H new ATOM 0 HG23 VAL A 205 -8.830 -20.092 -35.481 1.00 0.00 H new ATOM 595 N GLY A 206 -12.204 -16.651 -36.790 1.00 0.00 N ATOM 596 CA GLY A 206 -13.593 -16.650 -37.265 1.00 0.00 C ATOM 597 C GLY A 206 -13.749 -16.910 -38.769 1.00 0.00 C ATOM 598 O GLY A 206 -12.841 -16.655 -39.566 1.00 0.00 O ATOM 0 H GLY A 206 -11.816 -15.715 -36.676 1.00 0.00 H new ATOM 0 HA2 GLY A 206 -14.152 -17.409 -36.718 1.00 0.00 H new ATOM 0 HA3 GLY A 206 -14.045 -15.687 -37.026 1.00 0.00 H new ATOM 602 N LYS A 207 -14.933 -17.394 -39.175 1.00 0.00 N ATOM 603 CA LYS A 207 -15.284 -17.702 -40.578 1.00 0.00 C ATOM 604 C LYS A 207 -15.049 -16.516 -41.521 1.00 0.00 C ATOM 605 O LYS A 207 -14.477 -16.689 -42.597 1.00 0.00 O ATOM 606 CB LYS A 207 -16.741 -18.199 -40.626 1.00 0.00 C ATOM 607 CG LYS A 207 -17.177 -18.653 -42.029 1.00 0.00 C ATOM 608 CD LYS A 207 -18.619 -19.176 -42.008 1.00 0.00 C ATOM 609 CE LYS A 207 -19.055 -19.590 -43.417 1.00 0.00 C ATOM 610 NZ LYS A 207 -20.449 -20.081 -43.420 1.00 0.00 N ATOM 0 H LYS A 207 -15.694 -17.588 -38.524 1.00 0.00 H new ATOM 0 HA LYS A 207 -14.621 -18.488 -40.939 1.00 0.00 H new ATOM 0 HB2 LYS A 207 -16.859 -19.029 -39.929 1.00 0.00 H new ATOM 0 HB3 LYS A 207 -17.402 -17.402 -40.287 1.00 0.00 H new ATOM 0 HG2 LYS A 207 -17.098 -17.820 -42.727 1.00 0.00 H new ATOM 0 HG3 LYS A 207 -16.507 -19.434 -42.388 1.00 0.00 H new ATOM 0 HD2 LYS A 207 -18.694 -20.028 -41.332 1.00 0.00 H new ATOM 0 HD3 LYS A 207 -19.287 -18.405 -41.625 1.00 0.00 H new ATOM 0 HE2 LYS A 207 -18.964 -18.740 -44.094 1.00 0.00 H new ATOM 0 HE3 LYS A 207 -18.391 -20.369 -43.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 207 -20.719 -20.355 -44.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 207 -20.528 -20.906 -42.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 207 -21.083 -19.328 -43.084 1.00 0.00 H new ATOM 624 N LYS A 208 -15.447 -15.307 -41.107 1.00 0.00 N ATOM 625 CA LYS A 208 -15.268 -14.061 -41.878 1.00 0.00 C ATOM 626 C LYS A 208 -13.802 -13.728 -42.185 1.00 0.00 C ATOM 627 O LYS A 208 -13.525 -13.202 -43.261 1.00 0.00 O ATOM 628 CB LYS A 208 -16.002 -12.894 -41.189 1.00 0.00 C ATOM 629 CG LYS A 208 -15.473 -12.540 -39.787 1.00 0.00 C ATOM 630 CD LYS A 208 -16.302 -11.409 -39.166 1.00 0.00 C ATOM 631 CE LYS A 208 -15.801 -11.103 -37.752 1.00 0.00 C ATOM 632 NZ LYS A 208 -16.571 -9.997 -37.142 1.00 0.00 N ATOM 0 H LYS A 208 -15.911 -15.160 -40.211 1.00 0.00 H new ATOM 0 HA LYS A 208 -15.723 -14.226 -42.855 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -15.929 -12.011 -41.824 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -17.060 -13.144 -41.111 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -15.511 -13.420 -39.145 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -14.428 -12.238 -39.853 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -16.233 -10.515 -39.786 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -17.354 -11.694 -39.134 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -15.886 -11.995 -37.132 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -14.744 -10.839 -37.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -16.211 -9.810 -36.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -16.469 -9.141 -37.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -17.575 -10.261 -37.089 1.00 0.00 H new ATOM 646 N HIS A 209 -12.869 -14.066 -41.288 1.00 0.00 N ATOM 647 CA HIS A 209 -11.427 -13.858 -41.490 1.00 0.00 C ATOM 648 C HIS A 209 -10.884 -14.867 -42.505 1.00 0.00 C ATOM 649 O HIS A 209 -10.187 -14.490 -43.445 1.00 0.00 O ATOM 650 CB HIS A 209 -10.712 -13.948 -40.135 1.00 0.00 C ATOM 651 CG HIS A 209 -9.210 -13.763 -40.178 1.00 0.00 C ATOM 652 ND1 HIS A 209 -8.536 -12.554 -40.383 1.00 0.00 N ATOM 653 CD2 HIS A 209 -8.286 -14.734 -39.914 1.00 0.00 C ATOM 654 CE1 HIS A 209 -7.227 -12.834 -40.275 1.00 0.00 C ATOM 655 NE2 HIS A 209 -7.046 -14.139 -40.000 1.00 0.00 N ATOM 0 H HIS A 209 -13.094 -14.496 -40.391 1.00 0.00 H new ATOM 0 HA HIS A 209 -11.243 -12.866 -41.902 1.00 0.00 H new ATOM 0 HB2 HIS A 209 -11.135 -13.195 -39.470 1.00 0.00 H new ATOM 0 HB3 HIS A 209 -10.928 -14.921 -39.693 1.00 0.00 H new ATOM 0 HD2 HIS A 209 -8.488 -15.769 -39.682 1.00 0.00 H new ATOM 0 HE1 HIS A 209 -6.431 -12.113 -40.392 1.00 0.00 H new ATOM 0 HE2 HIS A 209 -6.148 -14.606 -39.877 1.00 0.00 H new