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= -0.0165 X(o=-0.017,f=-0.025!) USER MOD Single : A 290 LYS NZ :NH3+ -141:sc= -0.159 (180deg=-0.617) USER MOD Single : A 291 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 294 GLN :FLIP amide:sc= -0.281 F(o=-0.99,f=-0.28) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 67:sc= 1.26 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 ASN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 305 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 308 GLN : amide:sc= -0.0764 X(o=-0.076,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -0.914 -10.903 -2.829 1.00 0.00 N ATOM 342 CA ASN A 288 -1.346 -9.706 -3.538 1.00 0.00 C ATOM 343 C ASN A 288 -2.081 -8.763 -2.582 1.00 0.00 C ATOM 344 O ASN A 288 -2.036 -7.545 -2.739 1.00 0.00 O ATOM 345 CB ASN A 288 -2.255 -10.090 -4.713 1.00 0.00 C ATOM 346 CG ASN A 288 -2.348 -9.003 -5.771 1.00 0.00 C ATOM 347 OD1 ASN A 288 -2.201 -7.815 -5.489 1.00 0.00 O ATOM 348 ND2 ASN A 288 -2.595 -9.407 -7.007 1.00 0.00 N ATOM 0 HA ASN A 288 -0.469 -9.190 -3.929 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -1.880 -11.005 -5.172 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.254 -10.309 -4.336 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -2.669 -8.725 -7.761 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -2.711 -10.401 -7.205 1.00 0.00 H new ATOM 355 N TRP A 289 -2.730 -9.332 -1.567 1.00 0.00 N ATOM 356 CA TRP A 289 -3.483 -8.543 -0.599 1.00 0.00 C ATOM 357 C TRP A 289 -2.538 -7.647 0.195 1.00 0.00 C ATOM 358 O TRP A 289 -2.922 -6.570 0.652 1.00 0.00 O ATOM 359 CB TRP A 289 -4.304 -9.466 0.322 1.00 0.00 C ATOM 360 CG TRP A 289 -3.980 -9.353 1.784 1.00 0.00 C ATOM 361 CD1 TRP A 289 -3.019 -10.045 2.457 1.00 0.00 C ATOM 362 CD2 TRP A 289 -4.620 -8.511 2.752 1.00 0.00 C ATOM 363 NE1 TRP A 289 -3.015 -9.686 3.780 1.00 0.00 N ATOM 364 CE2 TRP A 289 -3.988 -8.745 3.988 1.00 0.00 C ATOM 365 CE3 TRP A 289 -5.660 -7.581 2.694 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -4.363 -8.084 5.155 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -6.032 -6.925 3.852 1.00 0.00 C ATOM 368 CH2 TRP A 289 -5.384 -7.180 5.067 1.00 0.00 C ATOM 0 H TRP A 289 -2.748 -10.337 -1.396 1.00 0.00 H new ATOM 0 HA TRP A 289 -4.186 -7.899 -1.128 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -5.362 -9.247 0.182 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.148 -10.498 0.009 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -2.356 -10.772 2.012 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -2.389 -10.059 4.494 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -6.165 -7.378 1.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -3.866 -8.278 6.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -6.835 -6.204 3.819 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -5.698 -6.650 5.954 1.00 0.00 H new ATOM 379 N LYS A 290 -1.295 -8.090 0.340 1.00 0.00 N ATOM 380 CA LYS A 290 -0.275 -7.285 0.993 1.00 0.00 C ATOM 381 C LYS A 290 -0.007 -6.026 0.181 1.00 0.00 C ATOM 382 O LYS A 290 0.165 -4.938 0.733 1.00 0.00 O ATOM 383 CB LYS A 290 1.014 -8.088 1.164 1.00 0.00 C ATOM 384 CG LYS A 290 0.861 -9.286 2.082 1.00 0.00 C ATOM 385 CD LYS A 290 2.175 -10.029 2.249 1.00 0.00 C ATOM 386 CE LYS A 290 2.077 -11.100 3.323 1.00 0.00 C ATOM 387 NZ LYS A 290 1.640 -10.537 4.629 1.00 0.00 N ATOM 0 H LYS A 290 -0.971 -9.001 0.014 1.00 0.00 H new ATOM 0 HA LYS A 290 -0.636 -6.999 1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 290 1.352 -8.430 0.186 1.00 0.00 H new ATOM 0 HB3 LYS A 290 1.791 -7.434 1.559 1.00 0.00 H new ATOM 0 HG2 LYS A 290 0.502 -8.956 3.057 1.00 0.00 H new ATOM 0 HG3 LYS A 290 0.108 -9.962 1.677 1.00 0.00 H new ATOM 0 HD2 LYS A 290 2.458 -10.487 1.301 1.00 0.00 H new ATOM 0 HD3 LYS A 290 2.963 -9.322 2.509 1.00 0.00 H new ATOM 0 HE2 LYS A 290 1.373 -11.869 3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 290 3.046 -11.584 3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 2.164 -10.999 5.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 1.829 -9.514 4.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 0.621 -10.703 4.755 1.00 0.00 H new ATOM 401 N LYS A 291 0.001 -6.185 -1.135 1.00 0.00 N ATOM 402 CA LYS A 291 0.166 -5.062 -2.045 1.00 0.00 C ATOM 403 C LYS A 291 -1.050 -4.148 -1.959 1.00 0.00 C ATOM 404 O LYS A 291 -0.922 -2.924 -1.948 1.00 0.00 O ATOM 405 CB LYS A 291 0.335 -5.562 -3.479 1.00 0.00 C ATOM 406 CG LYS A 291 1.451 -6.581 -3.646 1.00 0.00 C ATOM 407 CD LYS A 291 1.474 -7.147 -5.056 1.00 0.00 C ATOM 408 CE LYS A 291 1.844 -6.087 -6.082 1.00 0.00 C ATOM 409 NZ LYS A 291 1.662 -6.576 -7.473 1.00 0.00 N ATOM 0 H LYS A 291 -0.106 -7.088 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 291 1.059 -4.506 -1.759 1.00 0.00 H new ATOM 0 HB2 LYS A 291 -0.603 -6.006 -3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 291 0.533 -4.710 -4.130 1.00 0.00 H new ATOM 0 HG2 LYS A 291 2.410 -6.113 -3.424 1.00 0.00 H new ATOM 0 HG3 LYS A 291 1.318 -7.391 -2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 291 2.189 -7.968 -5.107 1.00 0.00 H new ATOM 0 HD3 LYS A 291 0.495 -7.561 -5.298 1.00 0.00 H new ATOM 0 HE2 LYS A 291 1.230 -5.200 -5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 291 2.881 -5.786 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 1.925 -5.825 -8.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 2.267 -7.407 -7.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 0.667 -6.839 -7.621 1.00 0.00 H new ATOM 423 N TRP A 292 -2.229 -4.756 -1.882 1.00 0.00 N ATOM 424 CA TRP A 292 -3.471 -4.007 -1.750 1.00 0.00 C ATOM 425 C TRP A 292 -3.528 -3.263 -0.423 1.00 0.00 C ATOM 426 O TRP A 292 -4.115 -2.186 -0.341 1.00 0.00 O ATOM 427 CB TRP A 292 -4.683 -4.927 -1.897 1.00 0.00 C ATOM 428 CG TRP A 292 -4.934 -5.337 -3.315 1.00 0.00 C ATOM 429 CD1 TRP A 292 -4.775 -6.580 -3.856 1.00 0.00 C ATOM 430 CD2 TRP A 292 -5.380 -4.490 -4.378 1.00 0.00 C ATOM 431 NE1 TRP A 292 -5.106 -6.557 -5.189 1.00 0.00 N ATOM 432 CE2 TRP A 292 -5.475 -5.283 -5.535 1.00 0.00 C ATOM 433 CE3 TRP A 292 -5.710 -3.134 -4.463 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -5.887 -4.767 -6.760 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -6.117 -2.622 -5.679 1.00 0.00 C ATOM 436 CH2 TRP A 292 -6.203 -3.439 -6.814 1.00 0.00 C ATOM 0 H TRP A 292 -2.349 -5.769 -1.909 1.00 0.00 H new ATOM 0 HA TRP A 292 -3.497 -3.271 -2.553 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -4.533 -5.818 -1.288 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -5.567 -4.421 -1.509 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -4.439 -7.453 -3.316 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -5.081 -7.358 -5.819 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -5.648 -2.498 -3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -5.955 -5.394 -7.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -6.373 -1.576 -5.756 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -6.526 -3.010 -7.751 1.00 0.00 H new ATOM 447 N TRP A 293 -2.930 -3.837 0.614 1.00 0.00 N ATOM 448 CA TRP A 293 -2.814 -3.159 1.891 1.00 0.00 C ATOM 449 C TRP A 293 -1.992 -1.887 1.729 1.00 0.00 C ATOM 450 O TRP A 293 -2.314 -0.850 2.303 1.00 0.00 O ATOM 451 CB TRP A 293 -2.161 -4.067 2.928 1.00 0.00 C ATOM 452 CG TRP A 293 -2.560 -3.726 4.325 1.00 0.00 C ATOM 453 CD1 TRP A 293 -3.622 -4.235 4.998 1.00 0.00 C ATOM 454 CD2 TRP A 293 -1.923 -2.798 5.212 1.00 0.00 C ATOM 455 NE1 TRP A 293 -3.690 -3.690 6.256 1.00 0.00 N ATOM 456 CE2 TRP A 293 -2.657 -2.805 6.413 1.00 0.00 C ATOM 457 CE3 TRP A 293 -0.802 -1.966 5.113 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -2.308 -2.013 7.503 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -0.458 -1.179 6.196 1.00 0.00 C ATOM 460 CH2 TRP A 293 -1.208 -1.208 7.378 1.00 0.00 C ATOM 0 H TRP A 293 -2.519 -4.770 0.592 1.00 0.00 H new ATOM 0 HA TRP A 293 -3.815 -2.902 2.237 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -2.431 -5.102 2.720 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -1.077 -3.996 2.836 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -4.314 -4.963 4.602 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -4.395 -3.909 6.960 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -0.216 -1.939 4.206 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -2.885 -2.033 8.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 0.403 -0.531 6.129 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -0.913 -0.583 8.208 1.00 0.00 H new ATOM 471 N GLN A 294 -0.933 -1.974 0.931 1.00 0.00 N ATOM 472 CA GLN A 294 -0.098 -0.815 0.652 1.00 0.00 C ATOM 473 C GLN A 294 -0.899 0.215 -0.135 1.00 0.00 C ATOM 474 O GLN A 294 -0.795 1.417 0.109 1.00 0.00 O ATOM 475 CB GLN A 294 1.157 -1.217 -0.128 1.00 0.00 C ATOM 476 CG GLN A 294 1.979 -2.316 0.533 1.00 0.00 C ATOM 477 CD GLN A 294 2.329 -2.012 1.978 1.00 0.00 C ATOM 478 OE1 GLN A 294 1.509 -2.490 2.898 1.00 0.00 O flip ATOM 479 NE2 GLN A 294 3.341 -1.377 2.267 1.00 0.00 N flip ATOM 0 H GLN A 294 -0.635 -2.833 0.468 1.00 0.00 H new ATOM 0 HA GLN A 294 0.220 -0.380 1.600 1.00 0.00 H new ATOM 0 HB2 GLN A 294 0.862 -1.549 -1.123 1.00 0.00 H new ATOM 0 HB3 GLN A 294 1.787 -0.337 -0.259 1.00 0.00 H new ATOM 0 HG2 GLN A 294 1.423 -3.253 0.490 1.00 0.00 H new ATOM 0 HG3 GLN A 294 2.898 -2.464 -0.034 1.00 0.00 H new ATOM 0 HE21 GLN A 294 3.950 -1.024 1.529 1.00 0.00 H new ATOM 0 HE22 GLN A 294 3.572 -1.203 3.245 1.00 0.00 H new ATOM 488 N VAL A 295 -1.706 -0.269 -1.075 1.00 0.00 N ATOM 489 CA VAL A 295 -2.615 0.588 -1.829 1.00 0.00 C ATOM 490 C VAL A 295 -3.608 1.263 -0.885 1.00 0.00 C ATOM 491 O VAL A 295 -3.855 2.464 -0.983 1.00 0.00 O ATOM 492 CB VAL A 295 -3.389 -0.213 -2.902 1.00 0.00 C ATOM 493 CG1 VAL A 295 -4.369 0.680 -3.651 1.00 0.00 C ATOM 494 CG2 VAL A 295 -2.422 -0.874 -3.872 1.00 0.00 C ATOM 0 H VAL A 295 -1.749 -1.255 -1.333 1.00 0.00 H new ATOM 0 HA VAL A 295 -2.013 1.345 -2.332 1.00 0.00 H new ATOM 0 HB VAL A 295 -3.961 -0.991 -2.396 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -4.899 0.091 -4.399 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -5.086 1.104 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -3.824 1.486 -4.143 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -2.983 -1.434 -4.620 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -1.822 -0.109 -4.365 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -1.767 -1.554 -3.327 1.00 0.00 H new ATOM 504 N PHE A 296 -4.158 0.480 0.038 1.00 0.00 N ATOM 505 CA PHE A 296 -5.063 0.989 1.065 1.00 0.00 C ATOM 506 C PHE A 296 -4.367 2.047 1.917 1.00 0.00 C ATOM 507 O PHE A 296 -4.937 3.099 2.216 1.00 0.00 O ATOM 508 CB PHE A 296 -5.553 -0.170 1.942 1.00 0.00 C ATOM 509 CG PHE A 296 -6.320 0.262 3.159 1.00 0.00 C ATOM 510 CD1 PHE A 296 -7.591 0.797 3.042 1.00 0.00 C ATOM 511 CD2 PHE A 296 -5.767 0.125 4.423 1.00 0.00 C ATOM 512 CE1 PHE A 296 -8.297 1.189 4.164 1.00 0.00 C ATOM 513 CE2 PHE A 296 -6.467 0.516 5.547 1.00 0.00 C ATOM 514 CZ PHE A 296 -7.734 1.048 5.418 1.00 0.00 C ATOM 0 H PHE A 296 -3.990 -0.524 0.096 1.00 0.00 H new ATOM 0 HA PHE A 296 -5.921 1.455 0.581 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -6.185 -0.824 1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -4.693 -0.760 2.259 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -8.036 0.909 2.064 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -4.777 -0.293 4.530 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -9.288 1.605 4.061 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -6.024 0.406 6.526 1.00 0.00 H new ATOM 0 HZ PHE A 296 -8.284 1.354 6.296 1.00 0.00 H new ATOM 524 N TYR A 297 -3.127 1.763 2.291 1.00 0.00 N ATOM 525 CA TYR A 297 -2.308 2.700 3.047 1.00 0.00 C ATOM 526 C TYR A 297 -2.070 3.973 2.233 1.00 0.00 C ATOM 527 O TYR A 297 -1.907 5.058 2.789 1.00 0.00 O ATOM 528 CB TYR A 297 -0.975 2.037 3.416 1.00 0.00 C ATOM 529 CG TYR A 297 -0.062 2.896 4.260 1.00 0.00 C ATOM 530 CD1 TYR A 297 -0.223 2.972 5.637 1.00 0.00 C ATOM 531 CD2 TYR A 297 0.968 3.622 3.680 1.00 0.00 C ATOM 532 CE1 TYR A 297 0.618 3.749 6.411 1.00 0.00 C ATOM 533 CE2 TYR A 297 1.812 4.400 4.445 1.00 0.00 C ATOM 534 CZ TYR A 297 1.634 4.462 5.808 1.00 0.00 C ATOM 535 OH TYR A 297 2.477 5.239 6.574 1.00 0.00 O ATOM 0 H TYR A 297 -2.662 0.880 2.080 1.00 0.00 H new ATOM 0 HA TYR A 297 -2.830 2.975 3.963 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -1.180 1.111 3.952 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -0.452 1.765 2.499 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -1.018 2.415 6.111 1.00 0.00 H new ATOM 0 HD2 TYR A 297 1.112 3.577 2.611 1.00 0.00 H new ATOM 0 HE1 TYR A 297 0.481 3.798 7.481 1.00 0.00 H new ATOM 0 HE2 TYR A 297 2.609 4.958 3.976 1.00 0.00 H new ATOM 0 HH TYR A 297 3.138 5.674 5.995 1.00 0.00 H new ATOM 545 N THR A 298 -2.068 3.830 0.914 1.00 0.00 N ATOM 546 CA THR A 298 -1.915 4.967 0.017 1.00 0.00 C ATOM 547 C THR A 298 -3.238 5.731 -0.100 1.00 0.00 C ATOM 548 O THR A 298 -3.257 6.941 -0.327 1.00 0.00 O ATOM 549 CB THR A 298 -1.446 4.516 -1.382 1.00 0.00 C ATOM 550 OG1 THR A 298 -0.348 3.599 -1.256 1.00 0.00 O ATOM 551 CG2 THR A 298 -1.009 5.707 -2.225 1.00 0.00 C ATOM 0 H THR A 298 -2.171 2.933 0.440 1.00 0.00 H new ATOM 0 HA THR A 298 -1.154 5.625 0.437 1.00 0.00 H new ATOM 0 HB THR A 298 -2.285 4.027 -1.877 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.661 2.769 -0.839 1.00 0.00 H new ATOM 0 HG21 THR A 298 -0.684 5.359 -3.205 1.00 0.00 H new ATOM 0 HG22 THR A 298 -1.846 6.395 -2.344 1.00 0.00 H new ATOM 0 HG23 THR A 298 -0.184 6.220 -1.730 1.00 0.00 H new ATOM 559 N VAL A 299 -4.345 5.012 0.061 1.00 0.00 N ATOM 560 CA VAL A 299 -5.669 5.625 0.055 1.00 0.00 C ATOM 561 C VAL A 299 -5.831 6.536 1.266 1.00 0.00 C ATOM 562 O VAL A 299 -6.192 7.705 1.130 1.00 0.00 O ATOM 563 CB VAL A 299 -6.793 4.560 0.053 1.00 0.00 C ATOM 564 CG1 VAL A 299 -8.165 5.212 0.160 1.00 0.00 C ATOM 565 CG2 VAL A 299 -6.716 3.699 -1.198 1.00 0.00 C ATOM 0 H VAL A 299 -4.351 4.001 0.198 1.00 0.00 H new ATOM 0 HA VAL A 299 -5.755 6.211 -0.860 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.649 3.922 0.925 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.936 4.441 0.156 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -8.226 5.781 1.087 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -8.317 5.881 -0.687 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -7.515 2.957 -1.179 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -6.827 4.329 -2.081 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -5.751 3.193 -1.232 1.00 0.00 H new ATOM 575 N VAL A 300 -5.533 6.005 2.446 1.00 0.00 N ATOM 576 CA VAL A 300 -5.616 6.789 3.671 1.00 0.00 C ATOM 577 C VAL A 300 -4.545 7.887 3.674 1.00 0.00 C ATOM 578 O VAL A 300 -4.733 8.954 4.256 1.00 0.00 O ATOM 579 CB VAL A 300 -5.486 5.894 4.928 1.00 0.00 C ATOM 580 CG1 VAL A 300 -4.124 5.223 4.993 1.00 0.00 C ATOM 581 CG2 VAL A 300 -5.757 6.694 6.196 1.00 0.00 C ATOM 0 H VAL A 300 -5.233 5.039 2.580 1.00 0.00 H new ATOM 0 HA VAL A 300 -6.599 7.258 3.703 1.00 0.00 H new ATOM 0 HB VAL A 300 -6.239 5.109 4.853 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -4.066 4.602 5.887 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -3.983 4.600 4.110 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -3.345 5.984 5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -5.660 6.043 7.065 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -5.039 7.510 6.272 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -6.767 7.102 6.160 1.00 0.00 H new ATOM 591 N ASP A 301 -3.433 7.624 2.993 1.00 0.00 N ATOM 592 CA ASP A 301 -2.376 8.619 2.823 1.00 0.00 C ATOM 593 C ASP A 301 -2.874 9.783 1.975 1.00 0.00 C ATOM 594 O ASP A 301 -2.586 10.946 2.263 1.00 0.00 O ATOM 595 CB ASP A 301 -1.147 7.988 2.168 1.00 0.00 C ATOM 596 CG ASP A 301 -0.091 9.010 1.804 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.654 9.454 2.702 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.002 9.378 0.615 1.00 0.00 O ATOM 0 H ASP A 301 -3.239 6.727 2.548 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.097 8.993 3.808 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -0.716 7.252 2.847 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.454 7.452 1.270 1.00 0.00 H new ATOM 603 N TYR A 302 -3.622 9.454 0.930 1.00 0.00 N ATOM 604 CA TYR A 302 -4.237 10.455 0.068 1.00 0.00 C ATOM 605 C TYR A 302 -5.180 11.337 0.879 1.00 0.00 C ATOM 606 O TYR A 302 -5.144 12.565 0.772 1.00 0.00 O ATOM 607 CB TYR A 302 -4.995 9.767 -1.072 1.00 0.00 C ATOM 608 CG TYR A 302 -5.769 10.711 -1.965 1.00 0.00 C ATOM 609 CD1 TYR A 302 -5.141 11.394 -2.998 1.00 0.00 C ATOM 610 CD2 TYR A 302 -7.131 10.910 -1.780 1.00 0.00 C ATOM 611 CE1 TYR A 302 -5.848 12.251 -3.818 1.00 0.00 C ATOM 612 CE2 TYR A 302 -7.845 11.764 -2.595 1.00 0.00 C ATOM 613 CZ TYR A 302 -7.200 12.432 -3.613 1.00 0.00 C ATOM 614 OH TYR A 302 -7.910 13.287 -4.428 1.00 0.00 O ATOM 0 H TYR A 302 -3.819 8.491 0.657 1.00 0.00 H new ATOM 0 HA TYR A 302 -3.457 11.084 -0.360 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -4.283 9.211 -1.682 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -5.686 9.040 -0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -4.083 11.253 -3.163 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -7.640 10.387 -0.984 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -5.345 12.777 -4.616 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -8.903 11.908 -2.436 1.00 0.00 H new ATOM 0 HH TYR A 302 -8.850 13.299 -4.150 1.00 0.00 H new ATOM 624 N VAL A 303 -6.011 10.699 1.697 1.00 0.00 N ATOM 625 CA VAL A 303 -6.926 11.414 2.577 1.00 0.00 C ATOM 626 C VAL A 303 -6.147 12.321 3.524 1.00 0.00 C ATOM 627 O VAL A 303 -6.489 13.488 3.710 1.00 0.00 O ATOM 628 CB VAL A 303 -7.789 10.438 3.404 1.00 0.00 C ATOM 629 CG1 VAL A 303 -8.784 11.193 4.273 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.512 9.461 2.491 1.00 0.00 C ATOM 0 H VAL A 303 -6.069 9.683 1.768 1.00 0.00 H new ATOM 0 HA VAL A 303 -7.584 12.014 1.949 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.127 9.874 4.061 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.380 10.482 4.846 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.245 11.849 4.957 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -9.441 11.790 3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -9.116 8.780 3.091 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -9.158 10.012 1.807 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.782 8.889 1.919 1.00 0.00 H new ATOM 640 N ASN A 304 -5.083 11.776 4.099 1.00 0.00 N ATOM 641 CA ASN A 304 -4.222 12.521 5.012 1.00 0.00 C ATOM 642 C ASN A 304 -3.616 13.743 4.320 1.00 0.00 C ATOM 643 O ASN A 304 -3.479 14.811 4.922 1.00 0.00 O ATOM 644 CB ASN A 304 -3.109 11.608 5.537 1.00 0.00 C ATOM 645 CG ASN A 304 -2.224 12.285 6.567 1.00 0.00 C ATOM 646 OD1 ASN A 304 -1.221 12.910 6.228 1.00 0.00 O ATOM 647 ND2 ASN A 304 -2.587 12.157 7.831 1.00 0.00 N ATOM 0 H ASN A 304 -4.792 10.810 3.948 1.00 0.00 H new ATOM 0 HA ASN A 304 -4.828 12.870 5.848 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -3.555 10.717 5.979 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -2.495 11.275 4.700 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -2.027 12.585 8.568 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -3.427 11.630 8.070 1.00 0.00 H new ATOM 654 N GLN A 305 -3.276 13.580 3.047 1.00 0.00 N ATOM 655 CA GLN A 305 -2.633 14.634 2.277 1.00 0.00 C ATOM 656 C GLN A 305 -3.604 15.757 1.940 1.00 0.00 C ATOM 657 O GLN A 305 -3.294 16.933 2.142 1.00 0.00 O ATOM 658 CB GLN A 305 -2.037 14.057 0.991 1.00 0.00 C ATOM 659 CG GLN A 305 -1.380 15.099 0.102 1.00 0.00 C ATOM 660 CD GLN A 305 -0.752 14.496 -1.136 1.00 0.00 C ATOM 661 OE1 GLN A 305 -1.398 14.359 -2.174 1.00 0.00 O ATOM 662 NE2 GLN A 305 0.514 14.129 -1.036 1.00 0.00 N ATOM 0 H GLN A 305 -3.437 12.719 2.524 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.837 15.054 2.891 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -1.300 13.297 1.251 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -2.825 13.557 0.428 1.00 0.00 H new ATOM 0 HG2 GLN A 305 -2.124 15.838 -0.196 1.00 0.00 H new ATOM 0 HG3 GLN A 305 -0.616 15.628 0.672 1.00 0.00 H new ATOM 0 HE21 GLN A 305 1.015 14.260 -0.157 1.00 0.00 H new ATOM 0 HE22 GLN A 305 0.990 13.715 -1.838 1.00 0.00 H new ATOM 671 N ILE A 306 -4.779 15.401 1.439 1.00 0.00 N ATOM 672 CA ILE A 306 -5.763 16.401 1.037 1.00 0.00 C ATOM 673 C ILE A 306 -6.261 17.210 2.232 1.00 0.00 C ATOM 674 O ILE A 306 -6.810 18.298 2.071 1.00 0.00 O ATOM 675 CB ILE A 306 -6.961 15.778 0.299 1.00 0.00 C ATOM 676 CG1 ILE A 306 -7.607 14.669 1.132 1.00 0.00 C ATOM 677 CG2 ILE A 306 -6.527 15.253 -1.064 1.00 0.00 C ATOM 678 CD1 ILE A 306 -8.810 14.032 0.468 1.00 0.00 C ATOM 0 H ILE A 306 -5.074 14.434 1.301 1.00 0.00 H new ATOM 0 HA ILE A 306 -5.249 17.070 0.346 1.00 0.00 H new ATOM 0 HB ILE A 306 -7.710 16.555 0.148 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -6.863 13.898 1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -7.910 15.080 2.095 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -7.384 14.815 -1.575 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -6.130 16.074 -1.661 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -5.756 14.494 -0.933 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -9.215 13.255 1.117 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -9.572 14.791 0.291 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -8.510 13.591 -0.482 1.00 0.00 H new ATOM 690 N ILE A 307 -6.061 16.673 3.425 1.00 0.00 N ATOM 691 CA ILE A 307 -6.391 17.385 4.655 1.00 0.00 C ATOM 692 C ILE A 307 -5.395 18.518 4.895 1.00 0.00 C ATOM 693 O ILE A 307 -5.770 19.613 5.316 1.00 0.00 O ATOM 694 CB ILE A 307 -6.409 16.429 5.873 1.00 0.00 C ATOM 695 CG1 ILE A 307 -7.583 15.456 5.757 1.00 0.00 C ATOM 696 CG2 ILE A 307 -6.489 17.207 7.181 1.00 0.00 C ATOM 697 CD1 ILE A 307 -7.631 14.414 6.855 1.00 0.00 C ATOM 0 H ILE A 307 -5.670 15.742 3.571 1.00 0.00 H new ATOM 0 HA ILE A 307 -7.390 17.804 4.539 1.00 0.00 H new ATOM 0 HB ILE A 307 -5.478 15.863 5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -8.514 16.023 5.768 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.529 14.951 4.793 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -6.500 16.510 8.019 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -5.624 17.864 7.267 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -7.401 17.804 7.194 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -8.492 13.763 6.701 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -6.718 13.819 6.833 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -7.718 14.909 7.822 1.00 0.00 H new ATOM 709 N GLN A 308 -4.129 18.256 4.597 1.00 0.00 N ATOM 710 CA GLN A 308 -3.090 19.267 4.737 1.00 0.00 C ATOM 711 C GLN A 308 -3.221 20.292 3.619 1.00 0.00 C ATOM 712 O GLN A 308 -2.899 21.471 3.793 1.00 0.00 O ATOM 713 CB GLN A 308 -1.704 18.621 4.706 1.00 0.00 C ATOM 714 CG GLN A 308 -1.514 17.535 5.755 1.00 0.00 C ATOM 715 CD GLN A 308 -1.796 18.024 7.162 1.00 0.00 C ATOM 716 OE1 GLN A 308 -2.924 17.935 7.649 1.00 0.00 O ATOM 717 NE2 GLN A 308 -0.776 18.539 7.823 1.00 0.00 N ATOM 0 H GLN A 308 -3.797 17.353 4.257 1.00 0.00 H new ATOM 0 HA GLN A 308 -3.211 19.768 5.698 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -1.534 18.194 3.718 1.00 0.00 H new ATOM 0 HB3 GLN A 308 -0.949 19.393 4.854 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -2.173 16.697 5.527 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -0.492 17.160 5.703 1.00 0.00 H new ATOM 0 HE21 GLN A 308 0.142 18.594 7.382 1.00 0.00 H new ATOM 0 HE22 GLN A 308 -0.906 18.882 8.775 1.00 0.00 H new ATOM 726 N LEU A 309 -3.688 19.822 2.471 1.00 0.00 N ATOM 727 CA LEU A 309 -3.994 20.691 1.349 1.00 0.00 C ATOM 728 C LEU A 309 -5.163 21.601 1.708 1.00 0.00 C ATOM 729 O LEU A 309 -5.018 22.822 1.740 1.00 0.00 O ATOM 730 CB LEU A 309 -4.332 19.850 0.111 1.00 0.00 C ATOM 731 CG LEU A 309 -4.726 20.638 -1.137 1.00 0.00 C ATOM 732 CD1 LEU A 309 -3.604 21.568 -1.569 1.00 0.00 C ATOM 733 CD2 LEU A 309 -5.093 19.689 -2.267 1.00 0.00 C ATOM 0 H LEU A 309 -3.864 18.833 2.294 1.00 0.00 H new ATOM 0 HA LEU A 309 -3.124 21.307 1.123 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -3.469 19.229 -0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -5.149 19.175 0.365 1.00 0.00 H new ATOM 0 HG LEU A 309 -5.597 21.247 -0.894 1.00 0.00 H new ATOM 0 HD11 LEU A 309 -3.909 22.118 -2.459 1.00 0.00 H new ATOM 0 HD12 LEU A 309 -3.385 22.272 -0.766 1.00 0.00 H new ATOM 0 HD13 LEU A 309 -2.712 20.983 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 309 -5.372 20.265 -3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 309 -4.238 19.055 -2.502 1.00 0.00 H new ATOM 0 HD23 LEU A 309 -5.933 19.066 -1.960 1.00 0.00 H new