USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 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 Set 1.1: A 294 GLN :FLIP amide:sc= -1.28 F(o=-1.7!,f=-0.046) USER MOD Set 1.2: A 298 THR OG1 : rot 81:sc= 1.23 USER MOD Single : A 288 ASN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Single : A 290 LYS NZ :NH3+ -165:sc= -0.05 (180deg=-0.379) USER MOD Single : A 291 LYS NZ :NH3+ 161:sc= -0.0713 (180deg=-0.429) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 ASN : amide:sc= -0.113 K(o=-0.11,f=-0.76!) 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 -1.101 -10.317 -3.183 1.00 0.00 N ATOM 342 CA ASN A 288 -2.041 -9.409 -3.827 1.00 0.00 C ATOM 343 C ASN A 288 -2.939 -8.747 -2.787 1.00 0.00 C ATOM 344 O ASN A 288 -3.229 -7.553 -2.870 1.00 0.00 O ATOM 345 CB ASN A 288 -2.885 -10.170 -4.857 1.00 0.00 C ATOM 346 CG ASN A 288 -4.019 -9.336 -5.417 1.00 0.00 C ATOM 347 OD1 ASN A 288 -5.137 -9.366 -4.901 1.00 0.00 O ATOM 348 ND2 ASN A 288 -3.743 -8.586 -6.470 1.00 0.00 N ATOM 0 HA ASN A 288 -1.479 -8.629 -4.342 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -2.243 -10.498 -5.675 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.295 -11.067 -4.393 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -4.470 -8.003 -6.886 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -2.803 -8.590 -6.867 1.00 0.00 H new ATOM 355 N TRP A 289 -3.365 -9.530 -1.803 1.00 0.00 N ATOM 356 CA TRP A 289 -4.137 -9.006 -0.685 1.00 0.00 C ATOM 357 C TRP A 289 -3.329 -7.987 0.111 1.00 0.00 C ATOM 358 O TRP A 289 -3.846 -6.937 0.490 1.00 0.00 O ATOM 359 CB TRP A 289 -4.603 -10.144 0.224 1.00 0.00 C ATOM 360 CG TRP A 289 -5.879 -10.775 -0.236 1.00 0.00 C ATOM 361 CD1 TRP A 289 -6.027 -11.999 -0.816 1.00 0.00 C ATOM 362 CD2 TRP A 289 -7.190 -10.206 -0.159 1.00 0.00 C ATOM 363 NE1 TRP A 289 -7.349 -12.230 -1.098 1.00 0.00 N ATOM 364 CE2 TRP A 289 -8.084 -11.143 -0.707 1.00 0.00 C ATOM 365 CE3 TRP A 289 -7.695 -8.995 0.320 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -9.454 -10.909 -0.786 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -9.054 -8.763 0.241 1.00 0.00 C ATOM 368 CH2 TRP A 289 -9.921 -9.716 -0.309 1.00 0.00 C ATOM 0 H TRP A 289 -3.188 -10.533 -1.758 1.00 0.00 H new ATOM 0 HA TRP A 289 -5.014 -8.500 -1.090 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -3.824 -10.905 0.272 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.737 -9.761 1.236 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -5.221 -12.687 -1.023 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -7.724 -13.075 -1.529 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -7.034 -8.253 0.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -10.124 -11.643 -1.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -9.455 -7.831 0.610 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -10.979 -9.504 -0.357 1.00 0.00 H new ATOM 379 N LYS A 290 -2.054 -8.290 0.346 1.00 0.00 N ATOM 380 CA LYS A 290 -1.168 -7.369 1.053 1.00 0.00 C ATOM 381 C LYS A 290 -1.045 -6.063 0.279 1.00 0.00 C ATOM 382 O LYS A 290 -1.071 -4.977 0.859 1.00 0.00 O ATOM 383 CB LYS A 290 0.223 -7.981 1.253 1.00 0.00 C ATOM 384 CG LYS A 290 0.217 -9.299 2.009 1.00 0.00 C ATOM 385 CD LYS A 290 -0.452 -9.164 3.367 1.00 0.00 C ATOM 386 CE LYS A 290 -0.497 -10.493 4.099 1.00 0.00 C ATOM 387 NZ LYS A 290 -1.190 -11.543 3.308 1.00 0.00 N ATOM 0 H LYS A 290 -1.613 -9.163 0.058 1.00 0.00 H new ATOM 0 HA LYS A 290 -1.602 -7.173 2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 290 0.684 -8.136 0.277 1.00 0.00 H new ATOM 0 HB3 LYS A 290 0.848 -7.268 1.791 1.00 0.00 H new ATOM 0 HG2 LYS A 290 -0.304 -10.054 1.420 1.00 0.00 H new ATOM 0 HG3 LYS A 290 1.241 -9.648 2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 290 0.089 -8.434 3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 290 -1.465 -8.784 3.238 1.00 0.00 H new ATOM 0 HE2 LYS A 290 0.519 -10.819 4.321 1.00 0.00 H new ATOM 0 HE3 LYS A 290 -1.006 -10.364 5.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 -1.424 -12.346 3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 -2.064 -11.152 2.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 -0.567 -11.867 2.541 1.00 0.00 H new ATOM 401 N LYS A 291 -0.923 -6.181 -1.036 1.00 0.00 N ATOM 402 CA LYS A 291 -0.843 -5.019 -1.908 1.00 0.00 C ATOM 403 C LYS A 291 -2.145 -4.230 -1.881 1.00 0.00 C ATOM 404 O LYS A 291 -2.128 -3.001 -1.883 1.00 0.00 O ATOM 405 CB LYS A 291 -0.516 -5.445 -3.338 1.00 0.00 C ATOM 406 CG LYS A 291 0.877 -6.028 -3.500 1.00 0.00 C ATOM 407 CD LYS A 291 1.950 -5.012 -3.146 1.00 0.00 C ATOM 408 CE LYS A 291 3.335 -5.514 -3.513 1.00 0.00 C ATOM 409 NZ LYS A 291 3.480 -5.706 -4.977 1.00 0.00 N ATOM 0 H LYS A 291 -0.877 -7.076 -1.524 1.00 0.00 H new ATOM 0 HA LYS A 291 -0.043 -4.376 -1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 291 -1.249 -6.183 -3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 291 -0.618 -4.582 -3.997 1.00 0.00 H new ATOM 0 HG2 LYS A 291 0.981 -6.906 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 291 1.016 -6.362 -4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 291 1.752 -4.075 -3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 291 1.911 -4.797 -2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 291 4.084 -4.803 -3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 291 3.527 -6.457 -3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 4.490 -5.732 -5.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 3.032 -6.602 -5.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 3.020 -4.919 -5.478 1.00 0.00 H new ATOM 423 N TRP A 292 -3.267 -4.939 -1.846 1.00 0.00 N ATOM 424 CA TRP A 292 -4.574 -4.297 -1.782 1.00 0.00 C ATOM 425 C TRP A 292 -4.720 -3.503 -0.488 1.00 0.00 C ATOM 426 O TRP A 292 -5.164 -2.354 -0.502 1.00 0.00 O ATOM 427 CB TRP A 292 -5.691 -5.338 -1.894 1.00 0.00 C ATOM 428 CG TRP A 292 -7.065 -4.740 -1.847 1.00 0.00 C ATOM 429 CD1 TRP A 292 -7.978 -4.855 -0.837 1.00 0.00 C ATOM 430 CD2 TRP A 292 -7.678 -3.921 -2.850 1.00 0.00 C ATOM 431 NE1 TRP A 292 -9.122 -4.164 -1.155 1.00 0.00 N ATOM 432 CE2 TRP A 292 -8.963 -3.583 -2.385 1.00 0.00 C ATOM 433 CE3 TRP A 292 -7.268 -3.445 -4.098 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -9.836 -2.787 -3.122 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -8.136 -2.656 -4.829 1.00 0.00 C ATOM 436 CH2 TRP A 292 -9.408 -2.336 -4.339 1.00 0.00 C ATOM 0 H TRP A 292 -3.298 -5.958 -1.861 1.00 0.00 H new ATOM 0 HA TRP A 292 -4.656 -3.608 -2.622 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -5.573 -5.888 -2.828 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -5.588 -6.060 -1.084 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -7.823 -5.408 0.078 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -9.955 -4.095 -0.570 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -6.290 -3.689 -4.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -10.816 -2.535 -2.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -7.828 -2.280 -5.794 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -10.065 -1.720 -4.935 1.00 0.00 H new ATOM 447 N TRP A 293 -4.332 -4.113 0.627 1.00 0.00 N ATOM 448 CA TRP A 293 -4.378 -3.436 1.918 1.00 0.00 C ATOM 449 C TRP A 293 -3.385 -2.279 1.951 1.00 0.00 C ATOM 450 O TRP A 293 -3.586 -1.294 2.662 1.00 0.00 O ATOM 451 CB TRP A 293 -4.104 -4.419 3.060 1.00 0.00 C ATOM 452 CG TRP A 293 -5.169 -5.465 3.204 1.00 0.00 C ATOM 453 CD1 TRP A 293 -6.515 -5.279 3.081 1.00 0.00 C ATOM 454 CD2 TRP A 293 -4.982 -6.853 3.510 1.00 0.00 C ATOM 455 NE1 TRP A 293 -7.175 -6.466 3.278 1.00 0.00 N ATOM 456 CE2 TRP A 293 -6.258 -7.446 3.544 1.00 0.00 C ATOM 457 CE3 TRP A 293 -3.863 -7.653 3.752 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -6.445 -8.799 3.811 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -4.050 -8.997 4.019 1.00 0.00 C ATOM 460 CH2 TRP A 293 -5.332 -9.558 4.045 1.00 0.00 C ATOM 0 H TRP A 293 -3.984 -5.071 0.663 1.00 0.00 H new ATOM 0 HA TRP A 293 -5.381 -3.032 2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -3.145 -4.907 2.889 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -4.018 -3.866 3.995 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -6.992 -4.335 2.861 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -8.186 -6.597 3.233 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -2.870 -7.230 3.731 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -7.433 -9.234 3.833 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 -3.192 -9.624 4.211 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -5.444 -10.612 4.254 1.00 0.00 H new ATOM 471 N GLN A 294 -2.323 -2.398 1.163 1.00 0.00 N ATOM 472 CA GLN A 294 -1.364 -1.319 1.007 1.00 0.00 C ATOM 473 C GLN A 294 -2.024 -0.163 0.266 1.00 0.00 C ATOM 474 O GLN A 294 -1.854 0.997 0.634 1.00 0.00 O ATOM 475 CB GLN A 294 -0.113 -1.827 0.270 1.00 0.00 C ATOM 476 CG GLN A 294 0.877 -0.744 -0.151 1.00 0.00 C ATOM 477 CD GLN A 294 0.501 -0.066 -1.461 1.00 0.00 C ATOM 478 OE1 GLN A 294 -0.149 -0.802 -2.351 1.00 0.00 O flip ATOM 479 NE2 GLN A 294 0.794 1.110 -1.671 1.00 0.00 N flip ATOM 0 H GLN A 294 -2.107 -3.235 0.622 1.00 0.00 H new ATOM 0 HA GLN A 294 -1.044 -0.960 1.985 1.00 0.00 H new ATOM 0 HB2 GLN A 294 0.404 -2.539 0.913 1.00 0.00 H new ATOM 0 HB3 GLN A 294 -0.431 -2.372 -0.619 1.00 0.00 H new ATOM 0 HG2 GLN A 294 0.939 0.008 0.635 1.00 0.00 H new ATOM 0 HG3 GLN A 294 1.869 -1.185 -0.249 1.00 0.00 H new ATOM 0 HE21 GLN A 294 1.295 1.645 -0.962 1.00 0.00 H new ATOM 0 HE22 GLN A 294 0.536 1.550 -2.554 1.00 0.00 H new ATOM 488 N VAL A 295 -2.789 -0.494 -0.772 1.00 0.00 N ATOM 489 CA VAL A 295 -3.536 0.505 -1.527 1.00 0.00 C ATOM 490 C VAL A 295 -4.517 1.221 -0.611 1.00 0.00 C ATOM 491 O VAL A 295 -4.534 2.447 -0.547 1.00 0.00 O ATOM 492 CB VAL A 295 -4.304 -0.126 -2.713 1.00 0.00 C ATOM 493 CG1 VAL A 295 -5.168 0.909 -3.416 1.00 0.00 C ATOM 494 CG2 VAL A 295 -3.338 -0.764 -3.702 1.00 0.00 C ATOM 0 H VAL A 295 -2.907 -1.450 -1.109 1.00 0.00 H new ATOM 0 HA VAL A 295 -2.816 1.217 -1.931 1.00 0.00 H new ATOM 0 HB VAL A 295 -4.956 -0.902 -2.312 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -5.697 0.439 -4.245 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -5.891 1.319 -2.711 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -4.537 1.712 -3.797 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -3.899 -1.202 -4.528 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -2.658 -0.005 -4.088 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -2.765 -1.543 -3.200 1.00 0.00 H new ATOM 504 N PHE A 296 -5.304 0.436 0.118 1.00 0.00 N ATOM 505 CA PHE A 296 -6.279 0.971 1.063 1.00 0.00 C ATOM 506 C PHE A 296 -5.615 1.919 2.058 1.00 0.00 C ATOM 507 O PHE A 296 -6.104 3.024 2.298 1.00 0.00 O ATOM 508 CB PHE A 296 -6.969 -0.180 1.804 1.00 0.00 C ATOM 509 CG PHE A 296 -7.906 0.266 2.894 1.00 0.00 C ATOM 510 CD1 PHE A 296 -9.109 0.879 2.588 1.00 0.00 C ATOM 511 CD2 PHE A 296 -7.579 0.070 4.228 1.00 0.00 C ATOM 512 CE1 PHE A 296 -9.971 1.286 3.589 1.00 0.00 C ATOM 513 CE2 PHE A 296 -8.437 0.475 5.233 1.00 0.00 C ATOM 514 CZ PHE A 296 -9.634 1.084 4.913 1.00 0.00 C ATOM 0 H PHE A 296 -5.285 -0.583 0.071 1.00 0.00 H new ATOM 0 HA PHE A 296 -7.025 1.538 0.506 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -7.526 -0.780 1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -6.207 -0.828 2.237 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -9.377 1.041 1.555 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -6.643 -0.405 4.484 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -10.907 1.761 3.336 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -8.171 0.315 6.268 1.00 0.00 H new ATOM 0 HZ PHE A 296 -10.306 1.402 5.697 1.00 0.00 H new ATOM 524 N TYR A 297 -4.494 1.486 2.624 1.00 0.00 N ATOM 525 CA TYR A 297 -3.768 2.293 3.596 1.00 0.00 C ATOM 526 C TYR A 297 -3.225 3.561 2.940 1.00 0.00 C ATOM 527 O TYR A 297 -3.270 4.644 3.524 1.00 0.00 O ATOM 528 CB TYR A 297 -2.622 1.484 4.205 1.00 0.00 C ATOM 529 CG TYR A 297 -2.084 2.058 5.495 1.00 0.00 C ATOM 530 CD1 TYR A 297 -2.692 1.763 6.707 1.00 0.00 C ATOM 531 CD2 TYR A 297 -0.969 2.891 5.507 1.00 0.00 C ATOM 532 CE1 TYR A 297 -2.210 2.279 7.892 1.00 0.00 C ATOM 533 CE2 TYR A 297 -0.480 3.411 6.691 1.00 0.00 C ATOM 534 CZ TYR A 297 -1.105 3.102 7.880 1.00 0.00 C ATOM 535 OH TYR A 297 -0.624 3.613 9.065 1.00 0.00 O ATOM 0 H TYR A 297 -4.069 0.580 2.426 1.00 0.00 H new ATOM 0 HA TYR A 297 -4.458 2.580 4.390 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -2.966 0.466 4.388 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -1.810 1.421 3.481 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -3.558 1.118 6.723 1.00 0.00 H new ATOM 0 HD2 TYR A 297 -0.478 3.135 4.577 1.00 0.00 H new ATOM 0 HE1 TYR A 297 -2.697 2.039 8.826 1.00 0.00 H new ATOM 0 HE2 TYR A 297 0.387 4.056 6.684 1.00 0.00 H new ATOM 0 HH TYR A 297 0.160 4.173 8.885 1.00 0.00 H new ATOM 545 N THR A 298 -2.730 3.420 1.716 1.00 0.00 N ATOM 546 CA THR A 298 -2.192 4.551 0.976 1.00 0.00 C ATOM 547 C THR A 298 -3.296 5.544 0.626 1.00 0.00 C ATOM 548 O THR A 298 -3.066 6.746 0.621 1.00 0.00 O ATOM 549 CB THR A 298 -1.475 4.094 -0.308 1.00 0.00 C ATOM 550 OG1 THR A 298 -0.455 3.142 0.020 1.00 0.00 O ATOM 551 CG2 THR A 298 -0.848 5.273 -1.039 1.00 0.00 C ATOM 0 H THR A 298 -2.691 2.532 1.216 1.00 0.00 H new ATOM 0 HA THR A 298 -1.463 5.043 1.620 1.00 0.00 H new ATOM 0 HB THR A 298 -2.216 3.636 -0.964 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.860 2.259 0.146 1.00 0.00 H new ATOM 0 HG21 THR A 298 -0.349 4.918 -1.941 1.00 0.00 H new ATOM 0 HG22 THR A 298 -1.625 5.987 -1.311 1.00 0.00 H new ATOM 0 HG23 THR A 298 -0.120 5.759 -0.389 1.00 0.00 H new ATOM 559 N VAL A 299 -4.496 5.042 0.347 1.00 0.00 N ATOM 560 CA VAL A 299 -5.643 5.909 0.096 1.00 0.00 C ATOM 561 C VAL A 299 -5.929 6.770 1.321 1.00 0.00 C ATOM 562 O VAL A 299 -6.079 7.987 1.216 1.00 0.00 O ATOM 563 CB VAL A 299 -6.911 5.102 -0.272 1.00 0.00 C ATOM 564 CG1 VAL A 299 -8.129 6.013 -0.372 1.00 0.00 C ATOM 565 CG2 VAL A 299 -6.709 4.353 -1.579 1.00 0.00 C ATOM 0 H VAL A 299 -4.699 4.044 0.289 1.00 0.00 H new ATOM 0 HA VAL A 299 -5.388 6.543 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 299 -7.088 4.378 0.523 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -9.006 5.420 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -8.295 6.506 0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -7.958 6.765 -1.142 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -7.612 3.792 -1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -6.500 5.065 -2.378 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -5.870 3.664 -1.478 1.00 0.00 H new ATOM 575 N VAL A 300 -5.972 6.130 2.485 1.00 0.00 N ATOM 576 CA VAL A 300 -6.205 6.832 3.741 1.00 0.00 C ATOM 577 C VAL A 300 -5.116 7.879 3.973 1.00 0.00 C ATOM 578 O VAL A 300 -5.401 9.024 4.333 1.00 0.00 O ATOM 579 CB VAL A 300 -6.239 5.854 4.938 1.00 0.00 C ATOM 580 CG1 VAL A 300 -6.513 6.597 6.237 1.00 0.00 C ATOM 581 CG2 VAL A 300 -7.283 4.769 4.716 1.00 0.00 C ATOM 0 H VAL A 300 -5.848 5.122 2.584 1.00 0.00 H new ATOM 0 HA VAL A 300 -7.176 7.322 3.668 1.00 0.00 H new ATOM 0 HB VAL A 300 -5.260 5.381 5.015 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -6.532 5.888 7.065 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -5.727 7.333 6.408 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -7.476 7.103 6.170 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -7.291 4.091 5.570 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -8.266 5.227 4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -7.041 4.211 3.812 1.00 0.00 H new ATOM 591 N ASP A 301 -3.873 7.477 3.739 1.00 0.00 N ATOM 592 CA ASP A 301 -2.730 8.370 3.891 1.00 0.00 C ATOM 593 C ASP A 301 -2.766 9.490 2.855 1.00 0.00 C ATOM 594 O ASP A 301 -2.423 10.631 3.154 1.00 0.00 O ATOM 595 CB ASP A 301 -1.422 7.585 3.764 1.00 0.00 C ATOM 596 CG ASP A 301 -0.197 8.476 3.849 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.111 8.966 4.954 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.466 8.687 2.810 1.00 0.00 O ATOM 0 H ASP A 301 -3.629 6.532 3.441 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.784 8.818 4.883 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -1.376 6.833 4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.413 7.051 2.814 1.00 0.00 H new ATOM 603 N TYR A 302 -3.193 9.158 1.645 1.00 0.00 N ATOM 604 CA TYR A 302 -3.274 10.127 0.559 1.00 0.00 C ATOM 605 C TYR A 302 -4.296 11.207 0.885 1.00 0.00 C ATOM 606 O TYR A 302 -4.056 12.389 0.645 1.00 0.00 O ATOM 607 CB TYR A 302 -3.641 9.430 -0.754 1.00 0.00 C ATOM 608 CG TYR A 302 -3.506 10.310 -1.976 1.00 0.00 C ATOM 609 CD1 TYR A 302 -2.258 10.574 -2.523 1.00 0.00 C ATOM 610 CD2 TYR A 302 -4.622 10.869 -2.584 1.00 0.00 C ATOM 611 CE1 TYR A 302 -2.125 11.371 -3.643 1.00 0.00 C ATOM 612 CE2 TYR A 302 -4.497 11.670 -3.705 1.00 0.00 C ATOM 613 CZ TYR A 302 -3.247 11.917 -4.230 1.00 0.00 C ATOM 614 OH TYR A 302 -3.115 12.709 -5.349 1.00 0.00 O ATOM 0 H TYR A 302 -3.491 8.217 1.388 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.297 10.596 0.443 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -3.005 8.553 -0.878 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -4.668 9.072 -0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -1.377 10.149 -2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -5.603 10.676 -2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -1.147 11.566 -4.057 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -5.374 12.099 -4.166 1.00 0.00 H new ATOM 0 HH TYR A 302 -4.000 13.014 -5.640 1.00 0.00 H new ATOM 624 N VAL A 303 -5.431 10.795 1.441 1.00 0.00 N ATOM 625 CA VAL A 303 -6.460 11.737 1.858 1.00 0.00 C ATOM 626 C VAL A 303 -5.925 12.650 2.959 1.00 0.00 C ATOM 627 O VAL A 303 -6.206 13.843 2.981 1.00 0.00 O ATOM 628 CB VAL A 303 -7.737 11.016 2.345 1.00 0.00 C ATOM 629 CG1 VAL A 303 -8.776 12.020 2.820 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.312 10.142 1.241 1.00 0.00 C ATOM 0 H VAL A 303 -5.660 9.816 1.612 1.00 0.00 H new ATOM 0 HA VAL A 303 -6.728 12.336 0.987 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.466 10.378 3.187 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.666 11.490 3.158 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.367 12.605 3.644 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -9.040 12.686 1.999 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -9.211 9.643 1.603 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -8.563 10.762 0.380 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.575 9.395 0.948 1.00 0.00 H new ATOM 640 N ASN A 304 -5.129 12.084 3.853 1.00 0.00 N ATOM 641 CA ASN A 304 -4.491 12.859 4.913 1.00 0.00 C ATOM 642 C ASN A 304 -3.467 13.816 4.303 1.00 0.00 C ATOM 643 O ASN A 304 -3.352 14.978 4.704 1.00 0.00 O ATOM 644 CB ASN A 304 -3.813 11.908 5.911 1.00 0.00 C ATOM 645 CG ASN A 304 -3.402 12.577 7.213 1.00 0.00 C ATOM 646 OD1 ASN A 304 -3.093 13.768 7.258 1.00 0.00 O ATOM 647 ND2 ASN A 304 -3.394 11.803 8.292 1.00 0.00 N ATOM 0 H ASN A 304 -4.907 11.089 3.868 1.00 0.00 H new ATOM 0 HA ASN A 304 -5.243 13.443 5.443 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -4.493 11.086 6.135 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -2.930 11.473 5.442 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -3.126 12.191 9.196 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -3.656 10.820 8.217 1.00 0.00 H new ATOM 654 N GLN A 305 -2.747 13.318 3.305 1.00 0.00 N ATOM 655 CA GLN A 305 -1.712 14.082 2.622 1.00 0.00 C ATOM 656 C GLN A 305 -2.289 15.295 1.900 1.00 0.00 C ATOM 657 O GLN A 305 -1.800 16.411 2.068 1.00 0.00 O ATOM 658 CB GLN A 305 -0.979 13.180 1.626 1.00 0.00 C ATOM 659 CG GLN A 305 0.103 13.891 0.833 1.00 0.00 C ATOM 660 CD GLN A 305 0.781 12.984 -0.173 1.00 0.00 C ATOM 661 OE1 GLN A 305 0.350 12.875 -1.321 1.00 0.00 O ATOM 662 NE2 GLN A 305 1.843 12.320 0.252 1.00 0.00 N ATOM 0 H GLN A 305 -2.865 12.371 2.946 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.012 14.447 3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -0.531 12.347 2.167 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -1.705 12.756 0.932 1.00 0.00 H new ATOM 0 HG2 GLN A 305 -0.334 14.742 0.312 1.00 0.00 H new ATOM 0 HG3 GLN A 305 0.850 14.288 1.520 1.00 0.00 H new ATOM 0 HE21 GLN A 305 2.168 12.438 1.211 1.00 0.00 H new ATOM 0 HE22 GLN A 305 2.337 11.690 -0.380 1.00 0.00 H new ATOM 671 N ILE A 306 -3.336 15.079 1.112 1.00 0.00 N ATOM 672 CA ILE A 306 -3.938 16.159 0.333 1.00 0.00 C ATOM 673 C ILE A 306 -4.551 17.231 1.227 1.00 0.00 C ATOM 674 O ILE A 306 -4.830 18.338 0.772 1.00 0.00 O ATOM 675 CB ILE A 306 -5.013 15.645 -0.641 1.00 0.00 C ATOM 676 CG1 ILE A 306 -6.055 14.798 0.093 1.00 0.00 C ATOM 677 CG2 ILE A 306 -4.371 14.860 -1.776 1.00 0.00 C ATOM 678 CD1 ILE A 306 -7.165 14.281 -0.798 1.00 0.00 C ATOM 0 H ILE A 306 -3.785 14.171 0.995 1.00 0.00 H new ATOM 0 HA ILE A 306 -3.123 16.597 -0.243 1.00 0.00 H new ATOM 0 HB ILE A 306 -5.527 16.505 -1.070 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -5.555 13.951 0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -6.493 15.393 0.894 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -5.145 14.504 -2.455 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -3.680 15.505 -2.319 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -3.827 14.008 -1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -7.863 13.690 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -7.693 15.122 -1.247 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -6.740 13.658 -1.585 1.00 0.00 H new ATOM 690 N ILE A 307 -4.767 16.895 2.488 1.00 0.00 N ATOM 691 CA ILE A 307 -5.246 17.866 3.465 1.00 0.00 C ATOM 692 C ILE A 307 -4.081 18.691 4.004 1.00 0.00 C ATOM 693 O ILE A 307 -4.171 19.914 4.117 1.00 0.00 O ATOM 694 CB ILE A 307 -5.989 17.183 4.638 1.00 0.00 C ATOM 695 CG1 ILE A 307 -7.224 16.435 4.129 1.00 0.00 C ATOM 696 CG2 ILE A 307 -6.388 18.201 5.694 1.00 0.00 C ATOM 697 CD1 ILE A 307 -8.257 17.324 3.466 1.00 0.00 C ATOM 0 H ILE A 307 -4.619 15.958 2.862 1.00 0.00 H new ATOM 0 HA ILE A 307 -5.953 18.521 2.955 1.00 0.00 H new ATOM 0 HB ILE A 307 -5.309 16.464 5.095 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -6.906 15.673 3.418 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.691 15.915 4.966 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -6.909 17.696 6.508 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -5.495 18.691 6.083 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -7.047 18.947 5.250 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -9.100 16.717 3.134 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -8.606 18.071 4.179 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -7.809 17.824 2.607 1.00 0.00 H new ATOM 709 N GLN A 308 -2.982 18.015 4.318 1.00 0.00 N ATOM 710 CA GLN A 308 -1.782 18.685 4.812 1.00 0.00 C ATOM 711 C GLN A 308 -1.171 19.564 3.727 1.00 0.00 C ATOM 712 O GLN A 308 -0.795 20.709 3.978 1.00 0.00 O ATOM 713 CB GLN A 308 -0.755 17.656 5.288 1.00 0.00 C ATOM 714 CG GLN A 308 -1.219 16.843 6.484 1.00 0.00 C ATOM 715 CD GLN A 308 -0.195 15.814 6.920 1.00 0.00 C ATOM 716 OE1 GLN A 308 0.680 16.098 7.737 1.00 0.00 O ATOM 717 NE2 GLN A 308 -0.306 14.608 6.388 1.00 0.00 N ATOM 0 H GLN A 308 -2.896 17.002 4.240 1.00 0.00 H new ATOM 0 HA GLN A 308 -2.067 19.317 5.653 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -0.524 16.978 4.466 1.00 0.00 H new ATOM 0 HB3 GLN A 308 0.170 18.171 5.546 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -1.431 17.515 7.316 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -2.153 16.339 6.236 1.00 0.00 H new ATOM 0 HE21 GLN A 308 -1.046 14.414 5.714 1.00 0.00 H new ATOM 0 HE22 GLN A 308 0.349 13.872 6.652 1.00 0.00 H new ATOM 726 N LEU A 309 -1.074 19.017 2.523 1.00 0.00 N ATOM 727 CA LEU A 309 -0.552 19.755 1.381 1.00 0.00 C ATOM 728 C LEU A 309 -1.577 20.773 0.899 1.00 0.00 C ATOM 729 O LEU A 309 -1.276 21.962 0.787 1.00 0.00 O ATOM 730 CB LEU A 309 -0.176 18.792 0.247 1.00 0.00 C ATOM 731 CG LEU A 309 1.203 18.123 0.365 1.00 0.00 C ATOM 732 CD1 LEU A 309 2.303 19.168 0.437 1.00 0.00 C ATOM 733 CD2 LEU A 309 1.272 17.200 1.573 1.00 0.00 C ATOM 0 H LEU A 309 -1.352 18.059 2.311 1.00 0.00 H new ATOM 0 HA LEU A 309 0.347 20.288 1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -0.934 18.011 0.193 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -0.214 19.338 -0.695 1.00 0.00 H new ATOM 0 HG LEU A 309 1.352 17.518 -0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 309 3.270 18.673 0.520 1.00 0.00 H new ATOM 0 HD12 LEU A 309 2.284 19.779 -0.466 1.00 0.00 H new ATOM 0 HD13 LEU A 309 2.145 19.804 1.308 1.00 0.00 H new ATOM 0 HD21 LEU A 309 2.260 16.744 1.626 1.00 0.00 H new ATOM 0 HD22 LEU A 309 1.088 17.775 2.481 1.00 0.00 H new ATOM 0 HD23 LEU A 309 0.517 16.420 1.478 1.00 0.00 H new