USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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 X(o=0,f=-0.023) USER MOD Single : A 290 LYS NZ :NH3+ -167:sc= -0.0234 (180deg=-0.179) USER MOD Single : A 291 LYS NZ :NH3+ 160:sc= -0.193 (180deg=-0.798) USER MOD Single : A 294 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.013) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 65:sc= 1.2 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 305 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 308 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -1.039 -10.354 -3.008 1.00 0.00 N ATOM 342 CA ASN A 288 -1.762 -9.212 -3.550 1.00 0.00 C ATOM 343 C ASN A 288 -2.680 -8.589 -2.508 1.00 0.00 C ATOM 344 O ASN A 288 -2.988 -7.405 -2.584 1.00 0.00 O ATOM 345 CB ASN A 288 -2.566 -9.611 -4.790 1.00 0.00 C ATOM 346 CG ASN A 288 -1.715 -9.652 -6.045 1.00 0.00 C ATOM 347 OD1 ASN A 288 -0.508 -9.891 -5.988 1.00 0.00 O ATOM 348 ND2 ASN A 288 -2.338 -9.419 -7.189 1.00 0.00 N ATOM 0 HA ASN A 288 -1.021 -8.467 -3.839 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -3.016 -10.590 -4.628 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.384 -8.904 -4.932 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -1.817 -9.434 -8.066 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -3.339 -9.225 -7.194 1.00 0.00 H new ATOM 355 N TRP A 289 -3.097 -9.371 -1.515 1.00 0.00 N ATOM 356 CA TRP A 289 -3.930 -8.843 -0.445 1.00 0.00 C ATOM 357 C TRP A 289 -3.101 -7.881 0.400 1.00 0.00 C ATOM 358 O TRP A 289 -3.601 -6.867 0.881 1.00 0.00 O ATOM 359 CB TRP A 289 -4.520 -9.993 0.394 1.00 0.00 C ATOM 360 CG TRP A 289 -4.210 -9.922 1.860 1.00 0.00 C ATOM 361 CD1 TRP A 289 -3.131 -10.465 2.484 1.00 0.00 C ATOM 362 CD2 TRP A 289 -4.988 -9.286 2.882 1.00 0.00 C ATOM 363 NE1 TRP A 289 -3.176 -10.195 3.829 1.00 0.00 N ATOM 364 CE2 TRP A 289 -4.309 -9.476 4.099 1.00 0.00 C ATOM 365 CE3 TRP A 289 -6.188 -8.570 2.886 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -4.790 -8.977 5.307 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -6.666 -8.077 4.086 1.00 0.00 C ATOM 368 CH2 TRP A 289 -5.967 -8.283 5.282 1.00 0.00 C ATOM 0 H TRP A 289 -2.873 -10.363 -1.432 1.00 0.00 H new ATOM 0 HA TRP A 289 -4.773 -8.293 -0.863 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -5.602 -10.000 0.265 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.146 -10.939 0.003 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -2.351 -11.028 1.992 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -2.479 -10.483 4.515 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -6.732 -8.405 1.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -4.252 -9.133 6.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -7.594 -7.524 4.101 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -6.366 -7.885 6.203 1.00 0.00 H new ATOM 379 N LYS A 290 -1.816 -8.195 0.537 1.00 0.00 N ATOM 380 CA LYS A 290 -0.878 -7.310 1.214 1.00 0.00 C ATOM 381 C LYS A 290 -0.647 -6.062 0.372 1.00 0.00 C ATOM 382 O LYS A 290 -0.296 -5.000 0.886 1.00 0.00 O ATOM 383 CB LYS A 290 0.452 -8.023 1.462 1.00 0.00 C ATOM 384 CG LYS A 290 0.334 -9.242 2.360 1.00 0.00 C ATOM 385 CD LYS A 290 1.666 -9.960 2.503 1.00 0.00 C ATOM 386 CE LYS A 290 1.560 -11.153 3.438 1.00 0.00 C ATOM 387 NZ LYS A 290 1.239 -10.743 4.832 1.00 0.00 N ATOM 0 H LYS A 290 -1.401 -9.058 0.187 1.00 0.00 H new ATOM 0 HA LYS A 290 -1.302 -7.024 2.176 1.00 0.00 H new ATOM 0 HB2 LYS A 290 0.875 -8.328 0.505 1.00 0.00 H new ATOM 0 HB3 LYS A 290 1.153 -7.319 1.910 1.00 0.00 H new ATOM 0 HG2 LYS A 290 -0.024 -8.937 3.344 1.00 0.00 H new ATOM 0 HG3 LYS A 290 -0.408 -9.927 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 290 2.007 -10.294 1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 290 2.416 -9.265 2.882 1.00 0.00 H new ATOM 0 HE2 LYS A 290 0.789 -11.832 3.073 1.00 0.00 H new ATOM 0 HE3 LYS A 290 2.500 -11.704 3.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 1.391 -11.547 5.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 1.856 -9.954 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 0.245 -10.441 4.885 1.00 0.00 H new ATOM 401 N LYS A 291 -0.854 -6.204 -0.931 1.00 0.00 N ATOM 402 CA LYS A 291 -0.727 -5.089 -1.851 1.00 0.00 C ATOM 403 C LYS A 291 -1.945 -4.180 -1.730 1.00 0.00 C ATOM 404 O LYS A 291 -1.816 -2.958 -1.681 1.00 0.00 O ATOM 405 CB LYS A 291 -0.578 -5.593 -3.286 1.00 0.00 C ATOM 406 CG LYS A 291 -0.141 -4.515 -4.256 1.00 0.00 C ATOM 407 CD LYS A 291 0.092 -5.080 -5.644 1.00 0.00 C ATOM 408 CE LYS A 291 0.822 -4.083 -6.527 1.00 0.00 C ATOM 409 NZ LYS A 291 2.111 -3.654 -5.928 1.00 0.00 N ATOM 0 H LYS A 291 -1.112 -7.086 -1.373 1.00 0.00 H new ATOM 0 HA LYS A 291 0.167 -4.520 -1.595 1.00 0.00 H new ATOM 0 HB2 LYS A 291 0.148 -6.406 -3.305 1.00 0.00 H new ATOM 0 HB3 LYS A 291 -1.529 -6.008 -3.619 1.00 0.00 H new ATOM 0 HG2 LYS A 291 -0.901 -3.735 -4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 291 0.774 -4.047 -3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 291 0.673 -6.000 -5.572 1.00 0.00 H new ATOM 0 HD3 LYS A 291 -0.864 -5.341 -6.099 1.00 0.00 H new ATOM 0 HE2 LYS A 291 1.006 -4.530 -7.504 1.00 0.00 H new ATOM 0 HE3 LYS A 291 0.189 -3.211 -6.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 2.725 -3.261 -6.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 1.933 -2.928 -5.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 2.579 -4.472 -5.489 1.00 0.00 H new ATOM 423 N TRP A 292 -3.128 -4.786 -1.668 1.00 0.00 N ATOM 424 CA TRP A 292 -4.356 -4.034 -1.449 1.00 0.00 C ATOM 425 C TRP A 292 -4.342 -3.402 -0.058 1.00 0.00 C ATOM 426 O TRP A 292 -4.898 -2.324 0.156 1.00 0.00 O ATOM 427 CB TRP A 292 -5.588 -4.930 -1.616 1.00 0.00 C ATOM 428 CG TRP A 292 -5.730 -5.503 -2.996 1.00 0.00 C ATOM 429 CD1 TRP A 292 -5.803 -6.825 -3.329 1.00 0.00 C ATOM 430 CD2 TRP A 292 -5.807 -4.776 -4.230 1.00 0.00 C ATOM 431 NE1 TRP A 292 -5.916 -6.965 -4.691 1.00 0.00 N ATOM 432 CE2 TRP A 292 -5.924 -5.723 -5.266 1.00 0.00 C ATOM 433 CE3 TRP A 292 -5.792 -3.418 -4.560 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -6.022 -5.354 -6.605 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -5.889 -3.054 -5.890 1.00 0.00 C ATOM 436 CH2 TRP A 292 -6.002 -4.020 -6.898 1.00 0.00 C ATOM 0 H TRP A 292 -3.260 -5.793 -1.766 1.00 0.00 H new ATOM 0 HA TRP A 292 -4.412 -3.244 -2.198 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -5.534 -5.747 -0.896 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -6.482 -4.353 -1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -5.776 -7.642 -2.624 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -5.983 -7.851 -5.192 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -5.706 -2.666 -3.789 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -6.111 -6.096 -7.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -5.877 -2.007 -6.156 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -6.075 -3.704 -7.928 1.00 0.00 H new ATOM 447 N TRP A 293 -3.709 -4.088 0.882 1.00 0.00 N ATOM 448 CA TRP A 293 -3.518 -3.570 2.223 1.00 0.00 C ATOM 449 C TRP A 293 -2.650 -2.314 2.207 1.00 0.00 C ATOM 450 O TRP A 293 -3.042 -1.269 2.728 1.00 0.00 O ATOM 451 CB TRP A 293 -2.859 -4.639 3.090 1.00 0.00 C ATOM 452 CG TRP A 293 -3.117 -4.464 4.547 1.00 0.00 C ATOM 453 CD1 TRP A 293 -4.182 -4.947 5.234 1.00 0.00 C ATOM 454 CD2 TRP A 293 -2.303 -3.765 5.495 1.00 0.00 C ATOM 455 NE1 TRP A 293 -4.088 -4.599 6.558 1.00 0.00 N ATOM 456 CE2 TRP A 293 -2.942 -3.870 6.744 1.00 0.00 C ATOM 457 CE3 TRP A 293 -1.098 -3.063 5.410 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -2.416 -3.299 7.898 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -0.577 -2.495 6.557 1.00 0.00 C ATOM 460 CH2 TRP A 293 -1.234 -2.616 7.786 1.00 0.00 C ATOM 0 H TRP A 293 -3.315 -5.017 0.734 1.00 0.00 H new ATOM 0 HA TRP A 293 -4.492 -3.306 2.635 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -3.220 -5.620 2.780 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -1.783 -4.625 2.915 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -4.987 -5.522 4.802 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -4.761 -4.843 7.285 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -0.583 -2.966 4.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -2.921 -3.391 8.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 0.353 -1.949 6.504 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -0.800 -2.162 8.665 1.00 0.00 H new ATOM 471 N GLN A 294 -1.472 -2.413 1.599 1.00 0.00 N ATOM 472 CA GLN A 294 -0.535 -1.296 1.582 1.00 0.00 C ATOM 473 C GLN A 294 -1.051 -0.157 0.709 1.00 0.00 C ATOM 474 O GLN A 294 -0.746 1.008 0.962 1.00 0.00 O ATOM 475 CB GLN A 294 0.852 -1.744 1.114 1.00 0.00 C ATOM 476 CG GLN A 294 0.888 -2.236 -0.320 1.00 0.00 C ATOM 477 CD GLN A 294 2.238 -2.796 -0.710 1.00 0.00 C ATOM 478 OE1 GLN A 294 3.104 -2.076 -1.209 1.00 0.00 O ATOM 479 NE2 GLN A 294 2.430 -4.085 -0.480 1.00 0.00 N ATOM 0 H GLN A 294 -1.145 -3.249 1.115 1.00 0.00 H new ATOM 0 HA GLN A 294 -0.447 -0.928 2.604 1.00 0.00 H new ATOM 0 HB2 GLN A 294 1.547 -0.911 1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 294 1.206 -2.539 1.770 1.00 0.00 H new ATOM 0 HG2 GLN A 294 0.127 -3.005 -0.456 1.00 0.00 H new ATOM 0 HG3 GLN A 294 0.633 -1.414 -0.989 1.00 0.00 H new ATOM 0 HE21 GLN A 294 1.686 -4.645 -0.065 1.00 0.00 H new ATOM 0 HE22 GLN A 294 3.322 -4.518 -0.718 1.00 0.00 H new ATOM 488 N VAL A 295 -1.840 -0.480 -0.315 1.00 0.00 N ATOM 489 CA VAL A 295 -2.422 0.560 -1.147 1.00 0.00 C ATOM 490 C VAL A 295 -3.542 1.257 -0.380 1.00 0.00 C ATOM 491 O VAL A 295 -3.805 2.434 -0.595 1.00 0.00 O ATOM 492 CB VAL A 295 -2.938 0.031 -2.511 1.00 0.00 C ATOM 493 CG1 VAL A 295 -4.294 -0.642 -2.379 1.00 0.00 C ATOM 494 CG2 VAL A 295 -2.993 1.157 -3.534 1.00 0.00 C ATOM 0 H VAL A 295 -2.084 -1.434 -0.581 1.00 0.00 H new ATOM 0 HA VAL A 295 -1.631 1.273 -1.380 1.00 0.00 H new ATOM 0 HB VAL A 295 -2.233 -0.724 -2.859 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -4.620 -0.998 -3.356 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -4.216 -1.485 -1.693 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -5.020 0.074 -1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -3.357 0.767 -4.485 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -3.666 1.938 -3.180 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -1.995 1.573 -3.671 1.00 0.00 H new ATOM 504 N PHE A 296 -4.179 0.531 0.539 1.00 0.00 N ATOM 505 CA PHE A 296 -5.160 1.131 1.431 1.00 0.00 C ATOM 506 C PHE A 296 -4.455 2.114 2.354 1.00 0.00 C ATOM 507 O PHE A 296 -4.905 3.245 2.538 1.00 0.00 O ATOM 508 CB PHE A 296 -5.883 0.056 2.249 1.00 0.00 C ATOM 509 CG PHE A 296 -6.921 0.602 3.191 1.00 0.00 C ATOM 510 CD1 PHE A 296 -8.201 0.883 2.743 1.00 0.00 C ATOM 511 CD2 PHE A 296 -6.614 0.833 4.523 1.00 0.00 C ATOM 512 CE1 PHE A 296 -9.156 1.385 3.606 1.00 0.00 C ATOM 513 CE2 PHE A 296 -7.565 1.335 5.390 1.00 0.00 C ATOM 514 CZ PHE A 296 -8.837 1.611 4.930 1.00 0.00 C ATOM 0 H PHE A 296 -4.031 -0.468 0.682 1.00 0.00 H new ATOM 0 HA PHE A 296 -5.908 1.657 0.838 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -6.360 -0.647 1.566 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -5.146 -0.507 2.822 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -8.455 0.708 1.708 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -5.620 0.618 4.887 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -10.151 1.600 3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -7.314 1.511 6.426 1.00 0.00 H new ATOM 0 HZ PHE A 296 -9.582 2.004 5.606 1.00 0.00 H new ATOM 524 N TYR A 297 -3.331 1.669 2.911 1.00 0.00 N ATOM 525 CA TYR A 297 -2.465 2.528 3.710 1.00 0.00 C ATOM 526 C TYR A 297 -2.058 3.760 2.904 1.00 0.00 C ATOM 527 O TYR A 297 -1.965 4.866 3.437 1.00 0.00 O ATOM 528 CB TYR A 297 -1.218 1.752 4.155 1.00 0.00 C ATOM 529 CG TYR A 297 -0.166 2.610 4.827 1.00 0.00 C ATOM 530 CD1 TYR A 297 -0.281 2.967 6.164 1.00 0.00 C ATOM 531 CD2 TYR A 297 0.942 3.066 4.121 1.00 0.00 C ATOM 532 CE1 TYR A 297 0.676 3.754 6.777 1.00 0.00 C ATOM 533 CE2 TYR A 297 1.901 3.853 4.726 1.00 0.00 C ATOM 534 CZ TYR A 297 1.764 4.194 6.055 1.00 0.00 C ATOM 535 OH TYR A 297 2.715 4.981 6.662 1.00 0.00 O ATOM 0 H TYR A 297 -2.998 0.709 2.821 1.00 0.00 H new ATOM 0 HA TYR A 297 -3.012 2.853 4.595 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -1.520 0.961 4.842 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -0.775 1.267 3.285 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -1.132 2.624 6.734 1.00 0.00 H new ATOM 0 HD2 TYR A 297 1.054 2.799 3.080 1.00 0.00 H new ATOM 0 HE1 TYR A 297 0.571 4.023 7.818 1.00 0.00 H new ATOM 0 HE2 TYR A 297 2.754 4.200 4.162 1.00 0.00 H new ATOM 0 HH TYR A 297 3.416 5.204 6.015 1.00 0.00 H new ATOM 545 N THR A 298 -1.827 3.554 1.616 1.00 0.00 N ATOM 546 CA THR A 298 -1.471 4.638 0.721 1.00 0.00 C ATOM 547 C THR A 298 -2.649 5.593 0.525 1.00 0.00 C ATOM 548 O THR A 298 -2.505 6.800 0.682 1.00 0.00 O ATOM 549 CB THR A 298 -1.005 4.099 -0.646 1.00 0.00 C ATOM 550 OG1 THR A 298 0.059 3.147 -0.462 1.00 0.00 O ATOM 551 CG2 THR A 298 -0.527 5.230 -1.544 1.00 0.00 C ATOM 0 H THR A 298 -1.881 2.639 1.168 1.00 0.00 H new ATOM 0 HA THR A 298 -0.647 5.184 1.180 1.00 0.00 H new ATOM 0 HB THR A 298 -1.854 3.611 -1.125 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.282 2.364 0.019 1.00 0.00 H new ATOM 0 HG21 THR A 298 -0.204 4.822 -2.502 1.00 0.00 H new ATOM 0 HG22 THR A 298 -1.342 5.935 -1.706 1.00 0.00 H new ATOM 0 HG23 THR A 298 0.308 5.744 -1.068 1.00 0.00 H new ATOM 559 N VAL A 299 -3.818 5.043 0.204 1.00 0.00 N ATOM 560 CA VAL A 299 -5.011 5.852 -0.023 1.00 0.00 C ATOM 561 C VAL A 299 -5.379 6.652 1.223 1.00 0.00 C ATOM 562 O VAL A 299 -5.619 7.855 1.144 1.00 0.00 O ATOM 563 CB VAL A 299 -6.220 4.985 -0.450 1.00 0.00 C ATOM 564 CG1 VAL A 299 -7.483 5.829 -0.564 1.00 0.00 C ATOM 565 CG2 VAL A 299 -5.937 4.281 -1.768 1.00 0.00 C ATOM 0 H VAL A 299 -3.964 4.039 0.095 1.00 0.00 H new ATOM 0 HA VAL A 299 -4.772 6.540 -0.834 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.380 4.231 0.321 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.318 5.196 -0.865 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -7.704 6.286 0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -7.333 6.610 -1.309 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -6.799 3.677 -2.050 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -5.745 5.023 -2.543 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -5.064 3.638 -1.657 1.00 0.00 H new ATOM 575 N VAL A 300 -5.395 5.987 2.375 1.00 0.00 N ATOM 576 CA VAL A 300 -5.784 6.635 3.624 1.00 0.00 C ATOM 577 C VAL A 300 -4.781 7.727 4.011 1.00 0.00 C ATOM 578 O VAL A 300 -5.115 8.666 4.737 1.00 0.00 O ATOM 579 CB VAL A 300 -5.937 5.608 4.777 1.00 0.00 C ATOM 580 CG1 VAL A 300 -4.592 5.056 5.214 1.00 0.00 C ATOM 581 CG2 VAL A 300 -6.679 6.217 5.957 1.00 0.00 C ATOM 0 H VAL A 300 -5.144 5.003 2.470 1.00 0.00 H new ATOM 0 HA VAL A 300 -6.756 7.100 3.458 1.00 0.00 H new ATOM 0 HB VAL A 300 -6.529 4.776 4.395 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -4.738 4.340 6.023 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -4.112 4.559 4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -3.959 5.873 5.562 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -6.772 5.475 6.750 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -6.125 7.079 6.329 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -7.672 6.534 5.638 1.00 0.00 H new ATOM 591 N ASP A 301 -3.556 7.611 3.515 1.00 0.00 N ATOM 592 CA ASP A 301 -2.543 8.633 3.746 1.00 0.00 C ATOM 593 C ASP A 301 -2.640 9.728 2.696 1.00 0.00 C ATOM 594 O ASP A 301 -2.527 10.913 3.006 1.00 0.00 O ATOM 595 CB ASP A 301 -1.139 8.026 3.728 1.00 0.00 C ATOM 596 CG ASP A 301 -0.056 9.081 3.834 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.098 9.679 4.917 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.649 9.324 2.833 1.00 0.00 O ATOM 0 H ASP A 301 -3.240 6.822 2.952 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.725 9.065 4.730 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -1.039 7.322 4.554 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.002 7.459 2.807 1.00 0.00 H new ATOM 603 N TYR A 302 -2.863 9.322 1.455 1.00 0.00 N ATOM 604 CA TYR A 302 -2.946 10.253 0.341 1.00 0.00 C ATOM 605 C TYR A 302 -4.126 11.206 0.515 1.00 0.00 C ATOM 606 O TYR A 302 -3.985 12.414 0.333 1.00 0.00 O ATOM 607 CB TYR A 302 -3.070 9.487 -0.979 1.00 0.00 C ATOM 608 CG TYR A 302 -2.890 10.356 -2.203 1.00 0.00 C ATOM 609 CD1 TYR A 302 -1.622 10.739 -2.622 1.00 0.00 C ATOM 610 CD2 TYR A 302 -3.984 10.798 -2.934 1.00 0.00 C ATOM 611 CE1 TYR A 302 -1.450 11.536 -3.737 1.00 0.00 C ATOM 612 CE2 TYR A 302 -3.819 11.596 -4.049 1.00 0.00 C ATOM 613 CZ TYR A 302 -2.551 11.963 -4.445 1.00 0.00 C ATOM 614 OH TYR A 302 -2.383 12.760 -5.556 1.00 0.00 O ATOM 0 H TYR A 302 -2.991 8.344 1.193 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.031 10.846 0.320 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -2.327 8.690 -0.998 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -4.050 9.011 -1.023 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -0.757 10.408 -2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -4.979 10.514 -2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -0.457 11.823 -4.052 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -4.680 11.931 -4.608 1.00 0.00 H new ATOM 0 HH TYR A 302 -3.259 12.973 -5.942 1.00 0.00 H new ATOM 624 N VAL A 303 -5.283 10.665 0.889 1.00 0.00 N ATOM 625 CA VAL A 303 -6.465 11.491 1.113 1.00 0.00 C ATOM 626 C VAL A 303 -6.248 12.417 2.304 1.00 0.00 C ATOM 627 O VAL A 303 -6.688 13.566 2.299 1.00 0.00 O ATOM 628 CB VAL A 303 -7.742 10.646 1.330 1.00 0.00 C ATOM 629 CG1 VAL A 303 -7.983 9.750 0.131 1.00 0.00 C ATOM 630 CG2 VAL A 303 -7.658 9.817 2.604 1.00 0.00 C ATOM 0 H VAL A 303 -5.426 9.667 1.042 1.00 0.00 H new ATOM 0 HA VAL A 303 -6.614 12.084 0.211 1.00 0.00 H new ATOM 0 HB VAL A 303 -8.582 11.332 1.440 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -8.884 9.159 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.107 10.363 -0.762 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -7.131 9.083 -0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -8.573 9.237 2.722 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -6.805 9.141 2.542 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.535 10.479 3.461 1.00 0.00 H new ATOM 640 N ASN A 304 -5.542 11.910 3.307 1.00 0.00 N ATOM 641 CA ASN A 304 -5.179 12.706 4.477 1.00 0.00 C ATOM 642 C ASN A 304 -4.243 13.835 4.066 1.00 0.00 C ATOM 643 O ASN A 304 -4.301 14.944 4.601 1.00 0.00 O ATOM 644 CB ASN A 304 -4.506 11.829 5.539 1.00 0.00 C ATOM 645 CG ASN A 304 -4.130 12.605 6.790 1.00 0.00 C ATOM 646 OD1 ASN A 304 -4.812 13.552 7.181 1.00 0.00 O ATOM 647 ND2 ASN A 304 -3.033 12.217 7.420 1.00 0.00 N ATOM 0 H ASN A 304 -5.207 10.947 3.335 1.00 0.00 H new ATOM 0 HA ASN A 304 -6.088 13.130 4.904 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -5.178 11.014 5.810 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -3.610 11.376 5.115 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -2.727 12.708 8.260 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -2.494 11.427 7.066 1.00 0.00 H new ATOM 654 N GLN A 305 -3.393 13.546 3.092 1.00 0.00 N ATOM 655 CA GLN A 305 -2.462 14.527 2.568 1.00 0.00 C ATOM 656 C GLN A 305 -3.220 15.632 1.846 1.00 0.00 C ATOM 657 O GLN A 305 -2.915 16.808 2.009 1.00 0.00 O ATOM 658 CB GLN A 305 -1.462 13.850 1.627 1.00 0.00 C ATOM 659 CG GLN A 305 -0.306 14.740 1.207 1.00 0.00 C ATOM 660 CD GLN A 305 0.674 14.020 0.304 1.00 0.00 C ATOM 661 OE1 GLN A 305 1.628 13.394 0.771 1.00 0.00 O ATOM 662 NE2 GLN A 305 0.450 14.101 -0.998 1.00 0.00 N ATOM 0 H GLN A 305 -3.331 12.630 2.647 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.909 14.973 3.395 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -1.063 12.961 2.116 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -1.990 13.513 0.735 1.00 0.00 H new ATOM 0 HG2 GLN A 305 -0.695 15.618 0.691 1.00 0.00 H new ATOM 0 HG3 GLN A 305 0.216 15.097 2.095 1.00 0.00 H new ATOM 0 HE21 GLN A 305 -0.351 14.629 -1.346 1.00 0.00 H new ATOM 0 HE22 GLN A 305 1.078 13.636 -1.653 1.00 0.00 H new ATOM 671 N ILE A 306 -4.229 15.246 1.070 1.00 0.00 N ATOM 672 CA ILE A 306 -5.089 16.209 0.381 1.00 0.00 C ATOM 673 C ILE A 306 -5.783 17.103 1.401 1.00 0.00 C ATOM 674 O ILE A 306 -6.072 18.270 1.139 1.00 0.00 O ATOM 675 CB ILE A 306 -6.165 15.502 -0.476 1.00 0.00 C ATOM 676 CG1 ILE A 306 -5.514 14.474 -1.397 1.00 0.00 C ATOM 677 CG2 ILE A 306 -6.959 16.515 -1.288 1.00 0.00 C ATOM 678 CD1 ILE A 306 -6.501 13.693 -2.238 1.00 0.00 C ATOM 0 H ILE A 306 -4.473 14.270 0.901 1.00 0.00 H new ATOM 0 HA ILE A 306 -4.456 16.803 -0.278 1.00 0.00 H new ATOM 0 HB ILE A 306 -6.854 14.987 0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -4.813 14.984 -2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -4.933 13.776 -0.794 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -7.710 15.996 -1.883 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -7.451 17.216 -0.614 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -6.285 17.060 -1.949 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -5.962 12.983 -2.866 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -7.187 13.153 -1.586 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -7.065 14.380 -2.869 1.00 0.00 H new ATOM 690 N ILE A 307 -6.030 16.538 2.573 1.00 0.00 N ATOM 691 CA ILE A 307 -6.663 17.263 3.668 1.00 0.00 C ATOM 692 C ILE A 307 -5.730 18.342 4.206 1.00 0.00 C ATOM 693 O ILE A 307 -6.113 19.509 4.308 1.00 0.00 O ATOM 694 CB ILE A 307 -7.074 16.303 4.814 1.00 0.00 C ATOM 695 CG1 ILE A 307 -8.240 15.416 4.371 1.00 0.00 C ATOM 696 CG2 ILE A 307 -7.438 17.070 6.077 1.00 0.00 C ATOM 697 CD1 ILE A 307 -8.650 14.383 5.398 1.00 0.00 C ATOM 0 H ILE A 307 -5.799 15.569 2.793 1.00 0.00 H new ATOM 0 HA ILE A 307 -7.564 17.734 3.275 1.00 0.00 H new ATOM 0 HB ILE A 307 -6.217 15.670 5.045 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -9.098 16.048 4.143 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.965 14.907 3.447 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -7.721 16.367 6.861 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -6.580 17.655 6.407 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -8.274 17.738 5.869 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -9.481 13.794 5.010 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -7.807 13.725 5.609 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -8.957 14.884 6.316 1.00 0.00 H new ATOM 709 N GLN A 308 -4.504 17.953 4.531 1.00 0.00 N ATOM 710 CA GLN A 308 -3.521 18.897 5.038 1.00 0.00 C ATOM 711 C GLN A 308 -3.155 19.911 3.956 1.00 0.00 C ATOM 712 O GLN A 308 -2.880 21.076 4.247 1.00 0.00 O ATOM 713 CB GLN A 308 -2.270 18.162 5.514 1.00 0.00 C ATOM 714 CG GLN A 308 -1.533 18.897 6.616 1.00 0.00 C ATOM 715 CD GLN A 308 -0.255 18.205 7.039 1.00 0.00 C ATOM 716 OE1 GLN A 308 0.820 18.484 6.506 1.00 0.00 O ATOM 717 NE2 GLN A 308 -0.361 17.289 7.987 1.00 0.00 N ATOM 0 H GLN A 308 -4.169 16.993 4.452 1.00 0.00 H new ATOM 0 HA GLN A 308 -3.956 19.427 5.885 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -2.551 17.171 5.871 1.00 0.00 H new ATOM 0 HB3 GLN A 308 -1.597 18.017 4.669 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -1.298 19.906 6.277 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -2.189 18.996 7.481 1.00 0.00 H new ATOM 0 HE21 GLN A 308 -1.271 17.088 8.403 1.00 0.00 H new ATOM 0 HE22 GLN A 308 0.467 16.783 8.303 1.00 0.00 H new ATOM 726 N LEU A 309 -3.165 19.458 2.707 1.00 0.00 N ATOM 727 CA LEU A 309 -2.888 20.314 1.569 1.00 0.00 C ATOM 728 C LEU A 309 -4.070 21.224 1.260 1.00 0.00 C ATOM 729 O LEU A 309 -3.950 22.158 0.466 1.00 0.00 O ATOM 730 CB LEU A 309 -2.560 19.459 0.347 1.00 0.00 C ATOM 731 CG LEU A 309 -1.203 18.755 0.379 1.00 0.00 C ATOM 732 CD1 LEU A 309 -1.000 17.937 -0.886 1.00 0.00 C ATOM 733 CD2 LEU A 309 -0.075 19.762 0.545 1.00 0.00 C ATOM 0 H LEU A 309 -3.365 18.489 2.460 1.00 0.00 H new ATOM 0 HA LEU A 309 -2.033 20.942 1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -3.338 18.704 0.234 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -2.600 20.093 -0.539 1.00 0.00 H new ATOM 0 HG LEU A 309 -1.189 18.082 1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 309 -0.029 17.442 -0.848 1.00 0.00 H new ATOM 0 HD12 LEU A 309 -1.787 17.187 -0.964 1.00 0.00 H new ATOM 0 HD13 LEU A 309 -1.038 18.595 -1.754 1.00 0.00 H new ATOM 0 HD21 LEU A 309 0.881 19.238 0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 309 -0.087 20.463 -0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 309 -0.209 20.308 1.479 1.00 0.00 H new