USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 288 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 290 LYS NZ :NH3+ -166:sc= -0.0203 (180deg=-0.216) USER MOD Single : A 291 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 294 GLN : amide:sc= -1.77! K(o=-1.8!,f=-0.47) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 64:sc= 1.23 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 ASN : amide:sc= -0.0279 X(o=-0.028,f=0) USER MOD Single : A 305 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 308 GLN : amide:sc= -0.0769 K(o=-0.077,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -1.376 -10.723 -3.400 1.00 0.00 N ATOM 342 CA ASN A 288 -2.516 -10.080 -4.052 1.00 0.00 C ATOM 343 C ASN A 288 -3.340 -9.301 -3.037 1.00 0.00 C ATOM 344 O ASN A 288 -3.861 -8.225 -3.332 1.00 0.00 O ATOM 345 CB ASN A 288 -3.417 -11.112 -4.738 1.00 0.00 C ATOM 346 CG ASN A 288 -2.734 -11.832 -5.882 1.00 0.00 C ATOM 347 OD1 ASN A 288 -1.819 -11.301 -6.510 1.00 0.00 O ATOM 348 ND2 ASN A 288 -3.187 -13.043 -6.172 1.00 0.00 N ATOM 0 HA ASN A 288 -2.120 -9.399 -4.805 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -3.746 -11.844 -4.001 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -4.311 -10.613 -5.113 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -2.775 -13.571 -6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -3.948 -13.447 -5.626 1.00 0.00 H new ATOM 355 N TRP A 289 -3.446 -9.850 -1.836 1.00 0.00 N ATOM 356 CA TRP A 289 -4.221 -9.235 -0.780 1.00 0.00 C ATOM 357 C TRP A 289 -3.459 -8.043 -0.200 1.00 0.00 C ATOM 358 O TRP A 289 -4.052 -7.025 0.146 1.00 0.00 O ATOM 359 CB TRP A 289 -4.551 -10.299 0.281 1.00 0.00 C ATOM 360 CG TRP A 289 -4.208 -9.927 1.688 1.00 0.00 C ATOM 361 CD1 TRP A 289 -3.031 -10.175 2.319 1.00 0.00 C ATOM 362 CD2 TRP A 289 -5.048 -9.264 2.640 1.00 0.00 C ATOM 363 NE1 TRP A 289 -3.075 -9.701 3.606 1.00 0.00 N ATOM 364 CE2 TRP A 289 -4.304 -9.136 3.828 1.00 0.00 C ATOM 365 CE3 TRP A 289 -6.351 -8.763 2.603 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -4.821 -8.528 4.968 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -6.864 -8.161 3.736 1.00 0.00 C ATOM 368 CH2 TRP A 289 -6.101 -8.048 4.904 1.00 0.00 C ATOM 0 H TRP A 289 -2.999 -10.728 -1.572 1.00 0.00 H new ATOM 0 HA TRP A 289 -5.162 -8.848 -1.170 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -5.617 -10.520 0.231 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.023 -11.218 0.027 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -2.183 -10.673 1.872 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -2.317 -9.760 4.286 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -6.947 -8.845 1.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -4.234 -8.438 5.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -7.871 -7.771 3.720 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -6.531 -7.572 5.773 1.00 0.00 H new ATOM 379 N LYS A 290 -2.138 -8.172 -0.132 1.00 0.00 N ATOM 380 CA LYS A 290 -1.284 -7.097 0.357 1.00 0.00 C ATOM 381 C LYS A 290 -1.251 -5.937 -0.627 1.00 0.00 C ATOM 382 O LYS A 290 -1.069 -4.792 -0.227 1.00 0.00 O ATOM 383 CB LYS A 290 0.136 -7.606 0.614 1.00 0.00 C ATOM 384 CG LYS A 290 0.263 -8.442 1.876 1.00 0.00 C ATOM 385 CD LYS A 290 1.647 -9.055 2.003 1.00 0.00 C ATOM 386 CE LYS A 290 1.814 -9.783 3.328 1.00 0.00 C ATOM 387 NZ LYS A 290 1.800 -8.846 4.482 1.00 0.00 N ATOM 0 H LYS A 290 -1.635 -9.014 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 290 -1.704 -6.741 1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 290 0.460 -8.201 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 290 0.812 -6.753 0.683 1.00 0.00 H new ATOM 0 HG2 LYS A 290 0.058 -7.820 2.747 1.00 0.00 H new ATOM 0 HG3 LYS A 290 -0.487 -9.233 1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 290 1.815 -9.750 1.181 1.00 0.00 H new ATOM 0 HD3 LYS A 290 2.402 -8.273 1.918 1.00 0.00 H new ATOM 0 HE2 LYS A 290 1.013 -10.514 3.444 1.00 0.00 H new ATOM 0 HE3 LYS A 290 2.753 -10.337 3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 2.148 -9.336 5.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 2.413 -8.032 4.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 0.828 -8.514 4.648 1.00 0.00 H new ATOM 401 N LYS A 291 -1.420 -6.235 -1.910 1.00 0.00 N ATOM 402 CA LYS A 291 -1.470 -5.195 -2.930 1.00 0.00 C ATOM 403 C LYS A 291 -2.683 -4.299 -2.707 1.00 0.00 C ATOM 404 O LYS A 291 -2.586 -3.075 -2.768 1.00 0.00 O ATOM 405 CB LYS A 291 -1.515 -5.806 -4.332 1.00 0.00 C ATOM 406 CG LYS A 291 -1.557 -4.766 -5.440 1.00 0.00 C ATOM 407 CD LYS A 291 -1.558 -5.404 -6.819 1.00 0.00 C ATOM 408 CE LYS A 291 -1.613 -4.351 -7.912 1.00 0.00 C ATOM 409 NZ LYS A 291 -1.639 -4.958 -9.268 1.00 0.00 N ATOM 0 H LYS A 291 -1.524 -7.185 -2.268 1.00 0.00 H new ATOM 0 HA LYS A 291 -0.564 -4.594 -2.850 1.00 0.00 H new ATOM 0 HB2 LYS A 291 -0.640 -6.441 -4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 291 -2.392 -6.449 -4.413 1.00 0.00 H new ATOM 0 HG2 LYS A 291 -2.448 -4.149 -5.325 1.00 0.00 H new ATOM 0 HG3 LYS A 291 -0.697 -4.103 -5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 291 -0.662 -6.012 -6.942 1.00 0.00 H new ATOM 0 HD3 LYS A 291 -2.413 -6.073 -6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 291 -2.500 -3.732 -7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 291 -0.748 -3.693 -7.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 -1.676 -4.205 -9.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 -0.781 -5.528 -9.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 -2.478 -5.566 -9.360 1.00 0.00 H new ATOM 423 N TRP A 292 -3.818 -4.917 -2.427 1.00 0.00 N ATOM 424 CA TRP A 292 -5.027 -4.173 -2.116 1.00 0.00 C ATOM 425 C TRP A 292 -4.889 -3.493 -0.759 1.00 0.00 C ATOM 426 O TRP A 292 -5.257 -2.333 -0.589 1.00 0.00 O ATOM 427 CB TRP A 292 -6.242 -5.105 -2.128 1.00 0.00 C ATOM 428 CG TRP A 292 -7.514 -4.441 -1.694 1.00 0.00 C ATOM 429 CD1 TRP A 292 -8.252 -4.738 -0.584 1.00 0.00 C ATOM 430 CD2 TRP A 292 -8.192 -3.364 -2.352 1.00 0.00 C ATOM 431 NE1 TRP A 292 -9.351 -3.918 -0.517 1.00 0.00 N ATOM 432 CE2 TRP A 292 -9.336 -3.063 -1.587 1.00 0.00 C ATOM 433 CE3 TRP A 292 -7.945 -2.623 -3.512 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -10.229 -2.056 -1.946 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -8.831 -1.624 -3.866 1.00 0.00 C ATOM 436 CH2 TRP A 292 -9.961 -1.349 -3.083 1.00 0.00 C ATOM 0 H TRP A 292 -3.928 -5.931 -2.409 1.00 0.00 H new ATOM 0 HA TRP A 292 -5.174 -3.406 -2.876 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -6.375 -5.502 -3.134 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -6.044 -5.954 -1.474 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -8.007 -5.505 0.135 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -10.064 -3.942 0.212 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -7.077 -2.828 -4.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -11.102 -1.842 -1.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -8.650 -1.046 -4.760 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -10.634 -0.561 -3.386 1.00 0.00 H new ATOM 447 N TRP A 293 -4.330 -4.219 0.196 1.00 0.00 N ATOM 448 CA TRP A 293 -4.176 -3.720 1.552 1.00 0.00 C ATOM 449 C TRP A 293 -3.233 -2.518 1.601 1.00 0.00 C ATOM 450 O TRP A 293 -3.428 -1.599 2.397 1.00 0.00 O ATOM 451 CB TRP A 293 -3.652 -4.842 2.449 1.00 0.00 C ATOM 452 CG TRP A 293 -4.117 -4.740 3.867 1.00 0.00 C ATOM 453 CD1 TRP A 293 -5.404 -4.583 4.290 1.00 0.00 C ATOM 454 CD2 TRP A 293 -3.310 -4.812 5.047 1.00 0.00 C ATOM 455 NE1 TRP A 293 -5.448 -4.545 5.660 1.00 0.00 N ATOM 456 CE2 TRP A 293 -4.175 -4.685 6.149 1.00 0.00 C ATOM 457 CE3 TRP A 293 -1.942 -4.970 5.279 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -3.716 -4.712 7.463 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -1.487 -4.995 6.585 1.00 0.00 C ATOM 460 CH2 TRP A 293 -2.372 -4.867 7.661 1.00 0.00 C ATOM 0 H TRP A 293 -3.973 -5.164 0.054 1.00 0.00 H new ATOM 0 HA TRP A 293 -5.150 -3.388 1.911 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -3.969 -5.801 2.040 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -2.562 -4.832 2.431 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -6.263 -4.501 3.641 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -6.291 -4.431 6.223 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -1.252 -5.071 4.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -4.397 -4.614 8.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 -0.431 -5.115 6.777 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -1.985 -4.891 8.669 1.00 0.00 H new ATOM 471 N GLN A 294 -2.214 -2.515 0.749 1.00 0.00 N ATOM 472 CA GLN A 294 -1.245 -1.427 0.742 1.00 0.00 C ATOM 473 C GLN A 294 -1.845 -0.171 0.117 1.00 0.00 C ATOM 474 O GLN A 294 -1.653 0.932 0.629 1.00 0.00 O ATOM 475 CB GLN A 294 0.045 -1.839 0.013 1.00 0.00 C ATOM 476 CG GLN A 294 -0.098 -1.967 -1.496 1.00 0.00 C ATOM 477 CD GLN A 294 1.095 -2.629 -2.158 1.00 0.00 C ATOM 478 OE1 GLN A 294 1.443 -2.314 -3.295 1.00 0.00 O ATOM 479 NE2 GLN A 294 1.711 -3.574 -1.469 1.00 0.00 N ATOM 0 H GLN A 294 -2.039 -3.247 0.060 1.00 0.00 H new ATOM 0 HA GLN A 294 -0.987 -1.202 1.777 1.00 0.00 H new ATOM 0 HB2 GLN A 294 0.821 -1.105 0.231 1.00 0.00 H new ATOM 0 HB3 GLN A 294 0.386 -2.793 0.415 1.00 0.00 H new ATOM 0 HG2 GLN A 294 -0.996 -2.543 -1.721 1.00 0.00 H new ATOM 0 HG3 GLN A 294 -0.239 -0.975 -1.926 1.00 0.00 H new ATOM 0 HE21 GLN A 294 1.394 -3.808 -0.528 1.00 0.00 H new ATOM 0 HE22 GLN A 294 2.503 -4.069 -1.878 1.00 0.00 H new ATOM 488 N VAL A 295 -2.601 -0.333 -0.966 1.00 0.00 N ATOM 489 CA VAL A 295 -3.203 0.815 -1.631 1.00 0.00 C ATOM 490 C VAL A 295 -4.399 1.323 -0.835 1.00 0.00 C ATOM 491 O VAL A 295 -4.763 2.494 -0.922 1.00 0.00 O ATOM 492 CB VAL A 295 -3.627 0.505 -3.085 1.00 0.00 C ATOM 493 CG1 VAL A 295 -2.422 0.070 -3.904 1.00 0.00 C ATOM 494 CG2 VAL A 295 -4.721 -0.552 -3.135 1.00 0.00 C ATOM 0 H VAL A 295 -2.808 -1.235 -1.395 1.00 0.00 H new ATOM 0 HA VAL A 295 -2.438 1.591 -1.676 1.00 0.00 H new ATOM 0 HB VAL A 295 -4.035 1.419 -3.517 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -2.735 -0.145 -4.926 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -1.680 0.869 -3.912 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -1.986 -0.826 -3.462 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -4.994 -0.744 -4.173 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -4.358 -1.473 -2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -5.595 -0.197 -2.590 1.00 0.00 H new ATOM 504 N PHE A 296 -4.980 0.440 -0.029 1.00 0.00 N ATOM 505 CA PHE A 296 -6.091 0.805 0.836 1.00 0.00 C ATOM 506 C PHE A 296 -5.639 1.831 1.868 1.00 0.00 C ATOM 507 O PHE A 296 -6.374 2.754 2.202 1.00 0.00 O ATOM 508 CB PHE A 296 -6.649 -0.444 1.530 1.00 0.00 C ATOM 509 CG PHE A 296 -7.917 -0.205 2.299 1.00 0.00 C ATOM 510 CD1 PHE A 296 -9.145 -0.254 1.660 1.00 0.00 C ATOM 511 CD2 PHE A 296 -7.884 0.063 3.659 1.00 0.00 C ATOM 512 CE1 PHE A 296 -10.315 -0.039 2.359 1.00 0.00 C ATOM 513 CE2 PHE A 296 -9.051 0.279 4.365 1.00 0.00 C ATOM 514 CZ PHE A 296 -10.269 0.228 3.714 1.00 0.00 C ATOM 0 H PHE A 296 -4.697 -0.537 0.041 1.00 0.00 H new ATOM 0 HA PHE A 296 -6.880 1.249 0.230 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -6.832 -1.212 0.779 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -5.893 -0.837 2.210 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -9.187 -0.463 0.601 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -6.935 0.103 4.172 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -11.265 -0.079 1.848 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -9.012 0.487 5.424 1.00 0.00 H new ATOM 0 HZ PHE A 296 -11.183 0.397 4.263 1.00 0.00 H new ATOM 524 N TYR A 297 -4.419 1.676 2.361 1.00 0.00 N ATOM 525 CA TYR A 297 -3.863 2.642 3.296 1.00 0.00 C ATOM 526 C TYR A 297 -3.185 3.785 2.549 1.00 0.00 C ATOM 527 O TYR A 297 -2.882 4.826 3.129 1.00 0.00 O ATOM 528 CB TYR A 297 -2.890 1.965 4.262 1.00 0.00 C ATOM 529 CG TYR A 297 -3.584 1.121 5.308 1.00 0.00 C ATOM 530 CD1 TYR A 297 -4.035 1.689 6.492 1.00 0.00 C ATOM 531 CD2 TYR A 297 -3.799 -0.237 5.109 1.00 0.00 C ATOM 532 CE1 TYR A 297 -4.678 0.930 7.449 1.00 0.00 C ATOM 533 CE2 TYR A 297 -4.442 -1.004 6.061 1.00 0.00 C ATOM 534 CZ TYR A 297 -4.879 -0.415 7.229 1.00 0.00 C ATOM 535 OH TYR A 297 -5.522 -1.173 8.180 1.00 0.00 O ATOM 0 H TYR A 297 -3.800 0.898 2.132 1.00 0.00 H new ATOM 0 HA TYR A 297 -4.681 3.060 3.882 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -2.202 1.338 3.695 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -2.290 2.728 4.758 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -3.880 2.743 6.667 1.00 0.00 H new ATOM 0 HD2 TYR A 297 -3.458 -0.701 4.195 1.00 0.00 H new ATOM 0 HE1 TYR A 297 -5.021 1.388 8.365 1.00 0.00 H new ATOM 0 HE2 TYR A 297 -4.602 -2.059 5.892 1.00 0.00 H new ATOM 0 HH TYR A 297 -5.585 -2.101 7.871 1.00 0.00 H new ATOM 545 N THR A 298 -2.966 3.592 1.256 1.00 0.00 N ATOM 546 CA THR A 298 -2.398 4.637 0.417 1.00 0.00 C ATOM 547 C THR A 298 -3.463 5.674 0.066 1.00 0.00 C ATOM 548 O THR A 298 -3.191 6.873 0.064 1.00 0.00 O ATOM 549 CB THR A 298 -1.779 4.056 -0.872 1.00 0.00 C ATOM 550 OG1 THR A 298 -0.736 3.134 -0.532 1.00 0.00 O ATOM 551 CG2 THR A 298 -1.211 5.155 -1.761 1.00 0.00 C ATOM 0 H THR A 298 -3.173 2.722 0.766 1.00 0.00 H new ATOM 0 HA THR A 298 -1.601 5.119 0.984 1.00 0.00 H new ATOM 0 HB THR A 298 -2.568 3.544 -1.423 1.00 0.00 H new ATOM 0 HG1 THR A 298 -1.118 2.371 -0.049 1.00 0.00 H new ATOM 0 HG21 THR A 298 -0.783 4.711 -2.660 1.00 0.00 H new ATOM 0 HG22 THR A 298 -2.007 5.845 -2.041 1.00 0.00 H new ATOM 0 HG23 THR A 298 -0.436 5.697 -1.219 1.00 0.00 H new ATOM 559 N VAL A 299 -4.684 5.211 -0.203 1.00 0.00 N ATOM 560 CA VAL A 299 -5.785 6.121 -0.504 1.00 0.00 C ATOM 561 C VAL A 299 -6.117 6.962 0.722 1.00 0.00 C ATOM 562 O VAL A 299 -6.512 8.124 0.617 1.00 0.00 O ATOM 563 CB VAL A 299 -7.041 5.358 -0.988 1.00 0.00 C ATOM 564 CG1 VAL A 299 -7.711 4.599 0.143 1.00 0.00 C ATOM 565 CG2 VAL A 299 -8.022 6.303 -1.664 1.00 0.00 C ATOM 0 H VAL A 299 -4.932 4.222 -0.218 1.00 0.00 H new ATOM 0 HA VAL A 299 -5.465 6.776 -1.314 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.712 4.622 -1.722 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.588 4.077 -0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -7.011 3.875 0.560 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -8.015 5.299 0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -8.897 5.743 -1.996 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -8.331 7.073 -0.957 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -7.543 6.770 -2.524 1.00 0.00 H new ATOM 575 N VAL A 300 -5.939 6.363 1.887 1.00 0.00 N ATOM 576 CA VAL A 300 -6.110 7.069 3.148 1.00 0.00 C ATOM 577 C VAL A 300 -5.002 8.102 3.328 1.00 0.00 C ATOM 578 O VAL A 300 -5.265 9.261 3.650 1.00 0.00 O ATOM 579 CB VAL A 300 -6.104 6.099 4.350 1.00 0.00 C ATOM 580 CG1 VAL A 300 -6.292 6.858 5.654 1.00 0.00 C ATOM 581 CG2 VAL A 300 -7.186 5.045 4.193 1.00 0.00 C ATOM 0 H VAL A 300 -5.674 5.383 1.987 1.00 0.00 H new ATOM 0 HA VAL A 300 -7.079 7.567 3.114 1.00 0.00 H new ATOM 0 HB VAL A 300 -5.136 5.600 4.378 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -6.285 6.156 6.488 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -5.481 7.576 5.777 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -7.245 7.387 5.633 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -7.165 4.372 5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -8.161 5.530 4.136 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -7.010 4.476 3.280 1.00 0.00 H new ATOM 591 N ASP A 301 -3.767 7.675 3.093 1.00 0.00 N ATOM 592 CA ASP A 301 -2.607 8.556 3.205 1.00 0.00 C ATOM 593 C ASP A 301 -2.708 9.716 2.219 1.00 0.00 C ATOM 594 O ASP A 301 -2.295 10.834 2.520 1.00 0.00 O ATOM 595 CB ASP A 301 -1.317 7.770 2.962 1.00 0.00 C ATOM 596 CG ASP A 301 -0.077 8.632 3.085 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.337 8.926 4.226 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.501 9.005 2.043 1.00 0.00 O ATOM 0 H ASP A 301 -3.541 6.718 2.822 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.587 8.965 4.215 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -1.256 6.949 3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.349 7.326 1.967 1.00 0.00 H new ATOM 603 N TYR A 302 -3.269 9.441 1.047 1.00 0.00 N ATOM 604 CA TYR A 302 -3.484 10.466 0.031 1.00 0.00 C ATOM 605 C TYR A 302 -4.365 11.585 0.582 1.00 0.00 C ATOM 606 O TYR A 302 -4.023 12.763 0.485 1.00 0.00 O ATOM 607 CB TYR A 302 -4.128 9.845 -1.214 1.00 0.00 C ATOM 608 CG TYR A 302 -4.295 10.811 -2.366 1.00 0.00 C ATOM 609 CD1 TYR A 302 -3.263 11.024 -3.272 1.00 0.00 C ATOM 610 CD2 TYR A 302 -5.483 11.508 -2.551 1.00 0.00 C ATOM 611 CE1 TYR A 302 -3.410 11.904 -4.326 1.00 0.00 C ATOM 612 CE2 TYR A 302 -5.636 12.391 -3.602 1.00 0.00 C ATOM 613 CZ TYR A 302 -4.597 12.586 -4.487 1.00 0.00 C ATOM 614 OH TYR A 302 -4.747 13.466 -5.534 1.00 0.00 O ATOM 0 H TYR A 302 -3.585 8.510 0.775 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.520 10.891 -0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -3.519 9.003 -1.544 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -5.105 9.445 -0.944 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -2.331 10.493 -3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -6.300 11.357 -1.861 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -2.598 12.057 -5.021 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -6.565 12.926 -3.730 1.00 0.00 H new ATOM 0 HH TYR A 302 -5.643 13.862 -5.503 1.00 0.00 H new ATOM 624 N VAL A 303 -5.491 11.206 1.175 1.00 0.00 N ATOM 625 CA VAL A 303 -6.399 12.174 1.777 1.00 0.00 C ATOM 626 C VAL A 303 -5.736 12.849 2.974 1.00 0.00 C ATOM 627 O VAL A 303 -5.869 14.056 3.174 1.00 0.00 O ATOM 628 CB VAL A 303 -7.720 11.510 2.217 1.00 0.00 C ATOM 629 CG1 VAL A 303 -8.641 12.514 2.896 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.415 10.878 1.023 1.00 0.00 C ATOM 0 H VAL A 303 -5.797 10.236 1.252 1.00 0.00 H new ATOM 0 HA VAL A 303 -6.631 12.925 1.021 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.482 10.730 2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.564 12.017 3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.147 12.923 3.777 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -8.873 13.322 2.202 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -9.346 10.413 1.348 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -8.633 11.646 0.280 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.766 10.121 0.583 1.00 0.00 H new ATOM 640 N ASN A 304 -5.003 12.061 3.750 1.00 0.00 N ATOM 641 CA ASN A 304 -4.260 12.579 4.894 1.00 0.00 C ATOM 642 C ASN A 304 -3.268 13.650 4.450 1.00 0.00 C ATOM 643 O ASN A 304 -3.044 14.637 5.155 1.00 0.00 O ATOM 644 CB ASN A 304 -3.523 11.438 5.609 1.00 0.00 C ATOM 645 CG ASN A 304 -2.709 11.917 6.796 1.00 0.00 C ATOM 646 OD1 ASN A 304 -3.223 12.046 7.906 1.00 0.00 O ATOM 647 ND2 ASN A 304 -1.427 12.171 6.576 1.00 0.00 N ATOM 0 H ASN A 304 -4.906 11.056 3.608 1.00 0.00 H new ATOM 0 HA ASN A 304 -4.968 13.031 5.589 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -4.249 10.698 5.947 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -2.863 10.937 4.900 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -0.831 12.485 7.342 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -1.037 12.052 5.641 1.00 0.00 H new ATOM 654 N GLN A 305 -2.684 13.452 3.273 1.00 0.00 N ATOM 655 CA GLN A 305 -1.737 14.403 2.709 1.00 0.00 C ATOM 656 C GLN A 305 -2.433 15.710 2.359 1.00 0.00 C ATOM 657 O GLN A 305 -1.868 16.790 2.528 1.00 0.00 O ATOM 658 CB GLN A 305 -1.077 13.818 1.460 1.00 0.00 C ATOM 659 CG GLN A 305 0.097 14.636 0.951 1.00 0.00 C ATOM 660 CD GLN A 305 0.594 14.161 -0.398 1.00 0.00 C ATOM 661 OE1 GLN A 305 0.161 14.650 -1.442 1.00 0.00 O ATOM 662 NE2 GLN A 305 1.494 13.191 -0.392 1.00 0.00 N ATOM 0 H GLN A 305 -2.853 12.634 2.688 1.00 0.00 H new ATOM 0 HA GLN A 305 -0.970 14.604 3.457 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -0.736 12.806 1.680 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -1.823 13.738 0.669 1.00 0.00 H new ATOM 0 HG2 GLN A 305 -0.198 15.683 0.878 1.00 0.00 H new ATOM 0 HG3 GLN A 305 0.912 14.585 1.673 1.00 0.00 H new ATOM 0 HE21 GLN A 305 1.829 12.811 0.494 1.00 0.00 H new ATOM 0 HE22 GLN A 305 1.853 12.823 -1.273 1.00 0.00 H new ATOM 671 N ILE A 306 -3.666 15.608 1.878 1.00 0.00 N ATOM 672 CA ILE A 306 -4.463 16.789 1.570 1.00 0.00 C ATOM 673 C ILE A 306 -4.725 17.573 2.848 1.00 0.00 C ATOM 674 O ILE A 306 -4.810 18.798 2.843 1.00 0.00 O ATOM 675 CB ILE A 306 -5.813 16.419 0.917 1.00 0.00 C ATOM 676 CG1 ILE A 306 -5.587 15.466 -0.255 1.00 0.00 C ATOM 677 CG2 ILE A 306 -6.541 17.673 0.448 1.00 0.00 C ATOM 678 CD1 ILE A 306 -6.862 15.013 -0.933 1.00 0.00 C ATOM 0 H ILE A 306 -4.135 14.721 1.693 1.00 0.00 H new ATOM 0 HA ILE A 306 -3.899 17.393 0.860 1.00 0.00 H new ATOM 0 HB ILE A 306 -6.434 15.919 1.661 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -4.950 15.956 -0.991 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -5.046 14.590 0.101 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -7.490 17.393 -0.009 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -6.728 18.326 1.301 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -5.927 18.198 -0.283 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -6.618 14.339 -1.754 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -7.492 14.493 -0.212 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -7.395 15.880 -1.322 1.00 0.00 H new ATOM 690 N ILE A 307 -4.813 16.844 3.950 1.00 0.00 N ATOM 691 CA ILE A 307 -5.042 17.451 5.252 1.00 0.00 C ATOM 692 C ILE A 307 -3.767 18.144 5.736 1.00 0.00 C ATOM 693 O ILE A 307 -3.817 19.155 6.434 1.00 0.00 O ATOM 694 CB ILE A 307 -5.512 16.406 6.293 1.00 0.00 C ATOM 695 CG1 ILE A 307 -6.761 15.672 5.793 1.00 0.00 C ATOM 696 CG2 ILE A 307 -5.792 17.064 7.636 1.00 0.00 C ATOM 697 CD1 ILE A 307 -7.940 16.584 5.519 1.00 0.00 C ATOM 0 H ILE A 307 -4.729 15.828 3.968 1.00 0.00 H new ATOM 0 HA ILE A 307 -5.836 18.190 5.144 1.00 0.00 H new ATOM 0 HB ILE A 307 -4.709 15.681 6.427 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -6.512 15.132 4.880 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.054 14.928 6.534 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -6.121 16.309 8.350 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -4.883 17.540 8.004 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -6.573 17.815 7.517 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -8.785 15.991 5.169 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -8.217 17.105 6.435 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -7.667 17.312 4.756 1.00 0.00 H new ATOM 709 N GLN A 308 -2.620 17.598 5.342 1.00 0.00 N ATOM 710 CA GLN A 308 -1.336 18.230 5.623 1.00 0.00 C ATOM 711 C GLN A 308 -1.193 19.489 4.779 1.00 0.00 C ATOM 712 O GLN A 308 -0.730 20.529 5.251 1.00 0.00 O ATOM 713 CB GLN A 308 -0.185 17.270 5.317 1.00 0.00 C ATOM 714 CG GLN A 308 -0.230 15.980 6.116 1.00 0.00 C ATOM 715 CD GLN A 308 0.835 14.995 5.680 1.00 0.00 C ATOM 716 OE1 GLN A 308 1.242 14.973 4.518 1.00 0.00 O ATOM 717 NE2 GLN A 308 1.298 14.178 6.609 1.00 0.00 N ATOM 0 H GLN A 308 -2.554 16.720 4.827 1.00 0.00 H new ATOM 0 HA GLN A 308 -1.298 18.491 6.681 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -0.200 17.028 4.254 1.00 0.00 H new ATOM 0 HB3 GLN A 308 0.760 17.776 5.516 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -0.101 16.206 7.174 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -1.213 15.521 6.006 1.00 0.00 H new ATOM 0 HE21 GLN A 308 0.934 14.229 7.560 1.00 0.00 H new ATOM 0 HE22 GLN A 308 2.020 13.496 6.375 1.00 0.00 H new ATOM 726 N LEU A 309 -1.603 19.378 3.521 1.00 0.00 N ATOM 727 CA LEU A 309 -1.608 20.504 2.599 1.00 0.00 C ATOM 728 C LEU A 309 -2.523 21.607 3.119 1.00 0.00 C ATOM 729 O LEU A 309 -2.233 22.789 2.966 1.00 0.00 O ATOM 730 CB LEU A 309 -2.071 20.037 1.215 1.00 0.00 C ATOM 731 CG LEU A 309 -2.075 21.103 0.121 1.00 0.00 C ATOM 732 CD1 LEU A 309 -0.674 21.652 -0.103 1.00 0.00 C ATOM 733 CD2 LEU A 309 -2.636 20.527 -1.168 1.00 0.00 C ATOM 0 H LEU A 309 -1.940 18.506 3.113 1.00 0.00 H new ATOM 0 HA LEU A 309 -0.597 20.903 2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -1.428 19.217 0.895 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -3.079 19.634 1.307 1.00 0.00 H new ATOM 0 HG LEU A 309 -2.712 21.927 0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 309 -0.701 22.410 -0.886 1.00 0.00 H new ATOM 0 HD12 LEU A 309 -0.306 22.098 0.821 1.00 0.00 H new ATOM 0 HD13 LEU A 309 -0.010 20.842 -0.404 1.00 0.00 H new ATOM 0 HD21 LEU A 309 -2.634 21.295 -1.941 1.00 0.00 H new ATOM 0 HD22 LEU A 309 -2.020 19.687 -1.490 1.00 0.00 H new ATOM 0 HD23 LEU A 309 -3.657 20.184 -0.999 1.00 0.00 H new