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 Set 1.1: A 288 ASN : amide:sc= 0.339 K(o=0.7,f=-3.4!) USER MOD Set 1.2: A 291 LYS NZ :NH3+ 176:sc= 0.366 (180deg=0) USER MOD Single : A 290 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 294 GLN : amide:sc= -0.053 X(o=-0.053,f=-0.55) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 74:sc= 0.519 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 304 ASN : amide:sc= -0.454 X(o=-0.45,f=0) USER MOD Single : A 305 GLN :FLIP amide:sc= 0 F(o=-0.93,f=0) USER MOD Single : A 308 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -1.282 -10.725 -3.187 1.00 0.00 N ATOM 342 CA ASN A 288 -2.053 -9.592 -3.681 1.00 0.00 C ATOM 343 C ASN A 288 -2.774 -8.897 -2.536 1.00 0.00 C ATOM 344 O ASN A 288 -2.873 -7.674 -2.507 1.00 0.00 O ATOM 345 CB ASN A 288 -3.065 -10.038 -4.741 1.00 0.00 C ATOM 346 CG ASN A 288 -2.403 -10.591 -5.990 1.00 0.00 C ATOM 347 OD1 ASN A 288 -1.282 -10.212 -6.334 1.00 0.00 O ATOM 348 ND2 ASN A 288 -3.094 -11.483 -6.682 1.00 0.00 N ATOM 0 HA ASN A 288 -1.358 -8.889 -4.140 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -3.719 -10.799 -4.315 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.695 -9.192 -5.014 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -2.701 -11.883 -7.534 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -4.019 -11.770 -6.363 1.00 0.00 H new ATOM 355 N TRP A 289 -3.237 -9.687 -1.576 1.00 0.00 N ATOM 356 CA TRP A 289 -3.998 -9.179 -0.448 1.00 0.00 C ATOM 357 C TRP A 289 -3.130 -8.271 0.417 1.00 0.00 C ATOM 358 O TRP A 289 -3.623 -7.333 1.041 1.00 0.00 O ATOM 359 CB TRP A 289 -4.583 -10.368 0.339 1.00 0.00 C ATOM 360 CG TRP A 289 -4.250 -10.403 1.798 1.00 0.00 C ATOM 361 CD1 TRP A 289 -3.095 -10.863 2.355 1.00 0.00 C ATOM 362 CD2 TRP A 289 -5.086 -9.993 2.885 1.00 0.00 C ATOM 363 NE1 TRP A 289 -3.152 -10.749 3.721 1.00 0.00 N ATOM 364 CE2 TRP A 289 -4.366 -10.220 4.071 1.00 0.00 C ATOM 365 CE3 TRP A 289 -6.370 -9.449 2.971 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -4.889 -9.925 5.328 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -6.888 -9.157 4.218 1.00 0.00 C ATOM 368 CH2 TRP A 289 -6.148 -9.395 5.382 1.00 0.00 C ATOM 0 H TRP A 289 -3.094 -10.697 -1.560 1.00 0.00 H new ATOM 0 HA TRP A 289 -4.829 -8.567 -0.799 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -5.668 -10.353 0.232 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.230 -11.292 -0.118 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -2.257 -11.260 1.802 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -2.411 -11.015 4.370 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -6.948 -9.260 2.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -4.320 -10.108 6.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -7.880 -8.738 4.296 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -6.580 -9.155 6.342 1.00 0.00 H new ATOM 379 N LYS A 290 -1.828 -8.532 0.426 1.00 0.00 N ATOM 380 CA LYS A 290 -0.898 -7.683 1.151 1.00 0.00 C ATOM 381 C LYS A 290 -0.699 -6.369 0.400 1.00 0.00 C ATOM 382 O LYS A 290 -0.606 -5.300 1.005 1.00 0.00 O ATOM 383 CB LYS A 290 0.442 -8.401 1.345 1.00 0.00 C ATOM 384 CG LYS A 290 1.452 -7.621 2.182 1.00 0.00 C ATOM 385 CD LYS A 290 0.921 -7.310 3.577 1.00 0.00 C ATOM 386 CE LYS A 290 0.625 -8.574 4.370 1.00 0.00 C ATOM 387 NZ LYS A 290 0.041 -8.267 5.701 1.00 0.00 N ATOM 0 H LYS A 290 -1.397 -9.320 -0.058 1.00 0.00 H new ATOM 0 HA LYS A 290 -1.313 -7.464 2.135 1.00 0.00 H new ATOM 0 HB2 LYS A 290 0.260 -9.365 1.820 1.00 0.00 H new ATOM 0 HB3 LYS A 290 0.877 -8.605 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 290 2.374 -8.196 2.265 1.00 0.00 H new ATOM 0 HG3 LYS A 290 1.702 -6.690 1.673 1.00 0.00 H new ATOM 0 HD2 LYS A 290 1.651 -6.706 4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 290 0.013 -6.713 3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 290 -0.065 -9.203 3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 290 1.544 -9.145 4.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 -0.147 -9.154 6.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 0.709 -7.688 6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 -0.849 -7.744 5.577 1.00 0.00 H new ATOM 401 N LYS A 291 -0.662 -6.458 -0.923 1.00 0.00 N ATOM 402 CA LYS A 291 -0.470 -5.288 -1.770 1.00 0.00 C ATOM 403 C LYS A 291 -1.716 -4.407 -1.789 1.00 0.00 C ATOM 404 O LYS A 291 -1.619 -3.185 -1.914 1.00 0.00 O ATOM 405 CB LYS A 291 -0.095 -5.712 -3.190 1.00 0.00 C ATOM 406 CG LYS A 291 1.251 -6.416 -3.271 1.00 0.00 C ATOM 407 CD LYS A 291 1.595 -6.819 -4.695 1.00 0.00 C ATOM 408 CE LYS A 291 0.628 -7.858 -5.235 1.00 0.00 C ATOM 409 NZ LYS A 291 0.992 -8.307 -6.603 1.00 0.00 N ATOM 0 H LYS A 291 -0.763 -7.334 -1.435 1.00 0.00 H new ATOM 0 HA LYS A 291 0.348 -4.702 -1.351 1.00 0.00 H new ATOM 0 HB2 LYS A 291 -0.868 -6.374 -3.580 1.00 0.00 H new ATOM 0 HB3 LYS A 291 -0.076 -4.831 -3.832 1.00 0.00 H new ATOM 0 HG2 LYS A 291 2.028 -5.759 -2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 291 1.236 -7.302 -2.637 1.00 0.00 H new ATOM 0 HD2 LYS A 291 1.578 -5.938 -5.337 1.00 0.00 H new ATOM 0 HD3 LYS A 291 2.610 -7.216 -4.726 1.00 0.00 H new ATOM 0 HE2 LYS A 291 0.610 -8.718 -4.565 1.00 0.00 H new ATOM 0 HE3 LYS A 291 -0.380 -7.442 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 0.345 -9.064 -6.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 0.918 -7.506 -7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 1.968 -8.666 -6.602 1.00 0.00 H new ATOM 423 N TRP A 292 -2.886 -5.025 -1.661 1.00 0.00 N ATOM 424 CA TRP A 292 -4.132 -4.273 -1.575 1.00 0.00 C ATOM 425 C TRP A 292 -4.134 -3.381 -0.340 1.00 0.00 C ATOM 426 O TRP A 292 -4.696 -2.287 -0.357 1.00 0.00 O ATOM 427 CB TRP A 292 -5.348 -5.208 -1.561 1.00 0.00 C ATOM 428 CG TRP A 292 -5.663 -5.798 -2.905 1.00 0.00 C ATOM 429 CD1 TRP A 292 -5.739 -7.122 -3.224 1.00 0.00 C ATOM 430 CD2 TRP A 292 -5.947 -5.079 -4.111 1.00 0.00 C ATOM 431 NE1 TRP A 292 -6.044 -7.273 -4.553 1.00 0.00 N ATOM 432 CE2 TRP A 292 -6.180 -6.033 -5.120 1.00 0.00 C ATOM 433 CE3 TRP A 292 -6.028 -3.722 -4.437 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -6.485 -5.671 -6.429 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -6.331 -3.365 -5.735 1.00 0.00 C ATOM 436 CH2 TRP A 292 -6.557 -4.337 -6.718 1.00 0.00 C ATOM 0 H TRP A 292 -2.997 -6.038 -1.615 1.00 0.00 H new ATOM 0 HA TRP A 292 -4.203 -3.644 -2.462 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -5.168 -6.015 -0.851 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -6.217 -4.656 -1.202 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -5.582 -7.935 -2.530 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -6.152 -8.163 -5.040 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -5.856 -2.966 -3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -6.659 -6.418 -7.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -6.395 -2.319 -5.997 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -6.793 -4.026 -7.725 1.00 0.00 H new ATOM 447 N TRP A 293 -3.490 -3.844 0.724 1.00 0.00 N ATOM 448 CA TRP A 293 -3.352 -3.050 1.938 1.00 0.00 C ATOM 449 C TRP A 293 -2.317 -1.947 1.754 1.00 0.00 C ATOM 450 O TRP A 293 -2.399 -0.894 2.386 1.00 0.00 O ATOM 451 CB TRP A 293 -2.966 -3.937 3.121 1.00 0.00 C ATOM 452 CG TRP A 293 -4.125 -4.671 3.715 1.00 0.00 C ATOM 453 CD1 TRP A 293 -4.993 -5.500 3.068 1.00 0.00 C ATOM 454 CD2 TRP A 293 -4.539 -4.646 5.084 1.00 0.00 C ATOM 455 NE1 TRP A 293 -5.925 -5.985 3.948 1.00 0.00 N ATOM 456 CE2 TRP A 293 -5.668 -5.478 5.194 1.00 0.00 C ATOM 457 CE3 TRP A 293 -4.065 -3.997 6.228 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -6.329 -5.680 6.401 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -4.721 -4.198 7.427 1.00 0.00 C ATOM 460 CH2 TRP A 293 -5.842 -5.034 7.505 1.00 0.00 C ATOM 0 H TRP A 293 -3.055 -4.765 0.771 1.00 0.00 H new ATOM 0 HA TRP A 293 -4.317 -2.587 2.145 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -2.217 -4.659 2.795 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -2.502 -3.321 3.891 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -4.952 -5.739 2.016 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -6.687 -6.621 3.713 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -3.202 -3.350 6.175 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -7.195 -6.323 6.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 -4.364 -3.703 8.318 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -6.333 -5.172 8.457 1.00 0.00 H new ATOM 471 N GLN A 294 -1.344 -2.193 0.886 1.00 0.00 N ATOM 472 CA GLN A 294 -0.307 -1.206 0.602 1.00 0.00 C ATOM 473 C GLN A 294 -0.904 -0.004 -0.113 1.00 0.00 C ATOM 474 O GLN A 294 -0.711 1.140 0.305 1.00 0.00 O ATOM 475 CB GLN A 294 0.806 -1.817 -0.253 1.00 0.00 C ATOM 476 CG GLN A 294 1.476 -3.024 0.381 1.00 0.00 C ATOM 477 CD GLN A 294 2.134 -2.705 1.707 1.00 0.00 C ATOM 478 OE1 GLN A 294 2.613 -1.592 1.929 1.00 0.00 O ATOM 479 NE2 GLN A 294 2.155 -3.680 2.599 1.00 0.00 N ATOM 0 H GLN A 294 -1.250 -3.066 0.367 1.00 0.00 H new ATOM 0 HA GLN A 294 0.121 -0.882 1.551 1.00 0.00 H new ATOM 0 HB2 GLN A 294 0.391 -2.109 -1.218 1.00 0.00 H new ATOM 0 HB3 GLN A 294 1.561 -1.055 -0.448 1.00 0.00 H new ATOM 0 HG2 GLN A 294 0.734 -3.809 0.529 1.00 0.00 H new ATOM 0 HG3 GLN A 294 2.225 -3.419 -0.305 1.00 0.00 H new ATOM 0 HE21 GLN A 294 1.746 -4.587 2.373 1.00 0.00 H new ATOM 0 HE22 GLN A 294 2.580 -3.526 3.513 1.00 0.00 H new ATOM 488 N VAL A 295 -1.644 -0.271 -1.183 1.00 0.00 N ATOM 489 CA VAL A 295 -2.273 0.792 -1.952 1.00 0.00 C ATOM 490 C VAL A 295 -3.373 1.465 -1.135 1.00 0.00 C ATOM 491 O VAL A 295 -3.604 2.666 -1.265 1.00 0.00 O ATOM 492 CB VAL A 295 -2.846 0.283 -3.298 1.00 0.00 C ATOM 493 CG1 VAL A 295 -1.743 -0.331 -4.147 1.00 0.00 C ATOM 494 CG2 VAL A 295 -3.970 -0.719 -3.082 1.00 0.00 C ATOM 0 H VAL A 295 -1.822 -1.212 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 295 -1.496 1.522 -2.182 1.00 0.00 H new ATOM 0 HB VAL A 295 -3.262 1.140 -3.827 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -2.163 -0.684 -5.089 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -0.979 0.419 -4.349 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -1.296 -1.169 -3.612 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -4.348 -1.055 -4.047 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -3.592 -1.575 -2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -4.776 -0.246 -2.521 1.00 0.00 H new ATOM 504 N PHE A 296 -4.026 0.686 -0.273 1.00 0.00 N ATOM 505 CA PHE A 296 -5.062 1.212 0.609 1.00 0.00 C ATOM 506 C PHE A 296 -4.462 2.214 1.587 1.00 0.00 C ATOM 507 O PHE A 296 -5.003 3.302 1.786 1.00 0.00 O ATOM 508 CB PHE A 296 -5.741 0.070 1.374 1.00 0.00 C ATOM 509 CG PHE A 296 -6.803 0.527 2.335 1.00 0.00 C ATOM 510 CD1 PHE A 296 -8.040 0.946 1.876 1.00 0.00 C ATOM 511 CD2 PHE A 296 -6.562 0.532 3.701 1.00 0.00 C ATOM 512 CE1 PHE A 296 -9.017 1.362 2.758 1.00 0.00 C ATOM 513 CE2 PHE A 296 -7.536 0.947 4.588 1.00 0.00 C ATOM 514 CZ PHE A 296 -8.765 1.364 4.116 1.00 0.00 C ATOM 0 H PHE A 296 -3.854 -0.314 -0.168 1.00 0.00 H new ATOM 0 HA PHE A 296 -5.811 1.719 0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -6.186 -0.620 0.657 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -4.983 -0.487 1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -8.243 0.947 0.815 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -5.602 0.208 4.075 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -9.978 1.686 2.386 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -7.337 0.945 5.649 1.00 0.00 H new ATOM 0 HZ PHE A 296 -9.528 1.691 4.807 1.00 0.00 H new ATOM 524 N TYR A 297 -3.330 1.845 2.179 1.00 0.00 N ATOM 525 CA TYR A 297 -2.653 2.707 3.139 1.00 0.00 C ATOM 526 C TYR A 297 -2.253 4.019 2.472 1.00 0.00 C ATOM 527 O TYR A 297 -2.380 5.092 3.060 1.00 0.00 O ATOM 528 CB TYR A 297 -1.420 2.001 3.710 1.00 0.00 C ATOM 529 CG TYR A 297 -0.837 2.683 4.927 1.00 0.00 C ATOM 530 CD1 TYR A 297 -1.387 2.478 6.185 1.00 0.00 C ATOM 531 CD2 TYR A 297 0.262 3.529 4.823 1.00 0.00 C ATOM 532 CE1 TYR A 297 -0.863 3.094 7.305 1.00 0.00 C ATOM 533 CE2 TYR A 297 0.791 4.151 5.939 1.00 0.00 C ATOM 534 CZ TYR A 297 0.225 3.929 7.177 1.00 0.00 C ATOM 535 OH TYR A 297 0.747 4.545 8.292 1.00 0.00 O ATOM 0 H TYR A 297 -2.863 0.954 2.010 1.00 0.00 H new ATOM 0 HA TYR A 297 -3.337 2.925 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -1.687 0.977 3.972 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -0.655 1.943 2.936 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -2.241 1.825 6.290 1.00 0.00 H new ATOM 0 HD2 TYR A 297 0.709 3.703 3.855 1.00 0.00 H new ATOM 0 HE1 TYR A 297 -1.304 2.922 8.276 1.00 0.00 H new ATOM 0 HE2 TYR A 297 1.643 4.807 5.842 1.00 0.00 H new ATOM 0 HH TYR A 297 1.512 5.099 8.031 1.00 0.00 H new ATOM 545 N THR A 298 -1.791 3.922 1.230 1.00 0.00 N ATOM 546 CA THR A 298 -1.418 5.094 0.455 1.00 0.00 C ATOM 547 C THR A 298 -2.630 5.998 0.212 1.00 0.00 C ATOM 548 O THR A 298 -2.528 7.222 0.303 1.00 0.00 O ATOM 549 CB THR A 298 -0.791 4.676 -0.891 1.00 0.00 C ATOM 550 OG1 THR A 298 0.297 3.775 -0.649 1.00 0.00 O ATOM 551 CG2 THR A 298 -0.283 5.884 -1.663 1.00 0.00 C ATOM 0 H THR A 298 -1.666 3.037 0.738 1.00 0.00 H new ATOM 0 HA THR A 298 -0.680 5.654 1.028 1.00 0.00 H new ATOM 0 HB THR A 298 -1.560 4.187 -1.489 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.056 2.901 -0.381 1.00 0.00 H new ATOM 0 HG21 THR A 298 0.153 5.556 -2.607 1.00 0.00 H new ATOM 0 HG22 THR A 298 -1.112 6.563 -1.863 1.00 0.00 H new ATOM 0 HG23 THR A 298 0.475 6.400 -1.073 1.00 0.00 H new ATOM 559 N VAL A 299 -3.780 5.387 -0.071 1.00 0.00 N ATOM 560 CA VAL A 299 -5.018 6.137 -0.270 1.00 0.00 C ATOM 561 C VAL A 299 -5.413 6.868 1.011 1.00 0.00 C ATOM 562 O VAL A 299 -5.767 8.047 0.979 1.00 0.00 O ATOM 563 CB VAL A 299 -6.177 5.219 -0.720 1.00 0.00 C ATOM 564 CG1 VAL A 299 -7.489 5.988 -0.798 1.00 0.00 C ATOM 565 CG2 VAL A 299 -5.863 4.585 -2.063 1.00 0.00 C ATOM 0 H VAL A 299 -3.879 4.376 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 299 -4.832 6.864 -1.061 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.287 4.431 0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.286 5.316 -1.117 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -7.730 6.397 0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -7.391 6.802 -1.516 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -6.690 3.942 -2.364 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -5.720 5.366 -2.810 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -4.953 3.991 -1.981 1.00 0.00 H new ATOM 575 N VAL A 300 -5.333 6.163 2.135 1.00 0.00 N ATOM 576 CA VAL A 300 -5.646 6.747 3.435 1.00 0.00 C ATOM 577 C VAL A 300 -4.694 7.901 3.749 1.00 0.00 C ATOM 578 O VAL A 300 -5.102 8.935 4.287 1.00 0.00 O ATOM 579 CB VAL A 300 -5.567 5.687 4.559 1.00 0.00 C ATOM 580 CG1 VAL A 300 -5.834 6.310 5.921 1.00 0.00 C ATOM 581 CG2 VAL A 300 -6.545 4.555 4.294 1.00 0.00 C ATOM 0 H VAL A 300 -5.053 5.183 2.172 1.00 0.00 H new ATOM 0 HA VAL A 300 -6.667 7.127 3.388 1.00 0.00 H new ATOM 0 HB VAL A 300 -4.556 5.281 4.566 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -5.772 5.541 6.691 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -5.092 7.083 6.119 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -6.830 6.753 5.930 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -6.475 3.819 5.095 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -7.559 4.952 4.254 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -6.303 4.080 3.343 1.00 0.00 H new ATOM 591 N ASP A 301 -3.428 7.720 3.397 1.00 0.00 N ATOM 592 CA ASP A 301 -2.424 8.763 3.576 1.00 0.00 C ATOM 593 C ASP A 301 -2.743 9.972 2.703 1.00 0.00 C ATOM 594 O ASP A 301 -2.564 11.117 3.121 1.00 0.00 O ATOM 595 CB ASP A 301 -1.030 8.224 3.250 1.00 0.00 C ATOM 596 CG ASP A 301 0.044 9.287 3.352 1.00 0.00 C ATOM 597 OD1 ASP A 301 0.277 9.800 4.465 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.673 9.595 2.321 1.00 0.00 O ATOM 0 H ASP A 301 -3.070 6.858 2.985 1.00 0.00 H new ATOM 0 HA ASP A 301 -2.440 9.078 4.619 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -0.792 7.406 3.930 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.031 7.810 2.242 1.00 0.00 H new ATOM 603 N TYR A 302 -3.232 9.714 1.495 1.00 0.00 N ATOM 604 CA TYR A 302 -3.681 10.782 0.613 1.00 0.00 C ATOM 605 C TYR A 302 -4.825 11.560 1.247 1.00 0.00 C ATOM 606 O TYR A 302 -4.875 12.782 1.142 1.00 0.00 O ATOM 607 CB TYR A 302 -4.116 10.235 -0.747 1.00 0.00 C ATOM 608 CG TYR A 302 -2.995 10.145 -1.756 1.00 0.00 C ATOM 609 CD1 TYR A 302 -2.377 11.294 -2.230 1.00 0.00 C ATOM 610 CD2 TYR A 302 -2.559 8.919 -2.238 1.00 0.00 C ATOM 611 CE1 TYR A 302 -1.355 11.225 -3.154 1.00 0.00 C ATOM 612 CE2 TYR A 302 -1.536 8.840 -3.165 1.00 0.00 C ATOM 613 CZ TYR A 302 -0.937 9.995 -3.618 1.00 0.00 C ATOM 614 OH TYR A 302 0.080 9.924 -4.542 1.00 0.00 O ATOM 0 H TYR A 302 -3.327 8.776 1.106 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.837 11.454 0.459 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -4.547 9.244 -0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -4.904 10.872 -1.149 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -2.702 12.259 -1.869 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -3.026 8.012 -1.883 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -0.885 12.129 -3.512 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -1.208 7.878 -3.532 1.00 0.00 H new ATOM 0 HH TYR A 302 0.255 8.986 -4.764 1.00 0.00 H new ATOM 624 N VAL A 303 -5.730 10.846 1.917 1.00 0.00 N ATOM 625 CA VAL A 303 -6.848 11.475 2.617 1.00 0.00 C ATOM 626 C VAL A 303 -6.340 12.483 3.650 1.00 0.00 C ATOM 627 O VAL A 303 -6.938 13.534 3.856 1.00 0.00 O ATOM 628 CB VAL A 303 -7.747 10.425 3.313 1.00 0.00 C ATOM 629 CG1 VAL A 303 -8.884 11.092 4.074 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.299 9.437 2.298 1.00 0.00 C ATOM 0 H VAL A 303 -5.709 9.829 1.989 1.00 0.00 H new ATOM 0 HA VAL A 303 -7.446 11.996 1.869 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.132 9.882 4.031 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.498 10.329 4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.473 11.756 4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -9.496 11.669 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -8.929 8.707 2.806 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -8.891 9.971 1.555 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.474 8.924 1.804 1.00 0.00 H new ATOM 640 N ASN A 304 -5.220 12.160 4.279 1.00 0.00 N ATOM 641 CA ASN A 304 -4.589 13.066 5.232 1.00 0.00 C ATOM 642 C ASN A 304 -3.963 14.250 4.501 1.00 0.00 C ATOM 643 O ASN A 304 -4.196 15.410 4.847 1.00 0.00 O ATOM 644 CB ASN A 304 -3.515 12.325 6.036 1.00 0.00 C ATOM 645 CG ASN A 304 -2.783 13.216 7.031 1.00 0.00 C ATOM 646 OD1 ASN A 304 -1.584 13.048 7.260 1.00 0.00 O ATOM 647 ND2 ASN A 304 -3.492 14.154 7.643 1.00 0.00 N ATOM 0 H ASN A 304 -4.727 11.277 4.148 1.00 0.00 H new ATOM 0 HA ASN A 304 -5.353 13.436 5.916 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -3.980 11.498 6.573 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -2.791 11.891 5.347 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -3.046 14.765 8.328 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -4.483 14.265 7.429 1.00 0.00 H new ATOM 654 N GLN A 305 -3.186 13.944 3.470 1.00 0.00 N ATOM 655 CA GLN A 305 -2.441 14.959 2.736 1.00 0.00 C ATOM 656 C GLN A 305 -3.354 15.952 2.024 1.00 0.00 C ATOM 657 O GLN A 305 -3.060 17.145 1.993 1.00 0.00 O ATOM 658 CB GLN A 305 -1.484 14.306 1.739 1.00 0.00 C ATOM 659 CG GLN A 305 -0.305 13.612 2.404 1.00 0.00 C ATOM 660 CD GLN A 305 0.638 12.959 1.413 1.00 0.00 C ATOM 661 OE1 GLN A 305 0.098 12.463 0.312 1.00 0.00 O flip ATOM 662 NE2 GLN A 305 1.846 12.888 1.645 1.00 0.00 N flip ATOM 0 H GLN A 305 -3.055 12.994 3.121 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.864 15.522 3.470 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -2.034 13.580 1.140 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -1.110 15.066 1.053 1.00 0.00 H new ATOM 0 HG2 GLN A 305 0.249 14.339 2.998 1.00 0.00 H new ATOM 0 HG3 GLN A 305 -0.679 12.855 3.094 1.00 0.00 H new ATOM 0 HE21 GLN A 305 2.224 13.283 2.506 1.00 0.00 H new ATOM 0 HE22 GLN A 305 2.468 12.434 0.976 1.00 0.00 H new ATOM 671 N ILE A 306 -4.464 15.482 1.465 1.00 0.00 N ATOM 672 CA ILE A 306 -5.384 16.375 0.766 1.00 0.00 C ATOM 673 C ILE A 306 -6.002 17.383 1.723 1.00 0.00 C ATOM 674 O ILE A 306 -6.423 18.458 1.315 1.00 0.00 O ATOM 675 CB ILE A 306 -6.512 15.621 0.035 1.00 0.00 C ATOM 676 CG1 ILE A 306 -7.300 14.736 1.004 1.00 0.00 C ATOM 677 CG2 ILE A 306 -5.947 14.802 -1.116 1.00 0.00 C ATOM 678 CD1 ILE A 306 -8.475 14.032 0.363 1.00 0.00 C ATOM 0 H ILE A 306 -4.747 14.502 1.481 1.00 0.00 H new ATOM 0 HA ILE A 306 -4.784 16.892 0.018 1.00 0.00 H new ATOM 0 HB ILE A 306 -7.203 16.357 -0.377 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -6.629 13.990 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -7.661 15.348 1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -6.758 14.276 -1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -5.448 15.464 -1.823 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -5.230 14.078 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -8.986 13.423 1.109 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -9.168 14.772 -0.038 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -8.119 13.393 -0.445 1.00 0.00 H new ATOM 690 N ILE A 307 -6.047 17.035 2.998 1.00 0.00 N ATOM 691 CA ILE A 307 -6.559 17.944 4.016 1.00 0.00 C ATOM 692 C ILE A 307 -5.517 19.013 4.333 1.00 0.00 C ATOM 693 O ILE A 307 -5.851 20.153 4.661 1.00 0.00 O ATOM 694 CB ILE A 307 -6.958 17.191 5.306 1.00 0.00 C ATOM 695 CG1 ILE A 307 -8.043 16.155 5.002 1.00 0.00 C ATOM 696 CG2 ILE A 307 -7.436 18.157 6.381 1.00 0.00 C ATOM 697 CD1 ILE A 307 -9.288 16.738 4.364 1.00 0.00 C ATOM 0 H ILE A 307 -5.736 16.131 3.355 1.00 0.00 H new ATOM 0 HA ILE A 307 -7.456 18.418 3.619 1.00 0.00 H new ATOM 0 HB ILE A 307 -6.074 16.677 5.684 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -7.630 15.394 4.340 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -8.322 15.653 5.929 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -7.710 17.599 7.276 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -6.637 18.859 6.621 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -8.304 18.706 6.017 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -10.009 15.942 4.179 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -9.727 17.478 5.033 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -9.024 17.214 3.420 1.00 0.00 H new ATOM 709 N GLN A 308 -4.252 18.645 4.202 1.00 0.00 N ATOM 710 CA GLN A 308 -3.157 19.576 4.425 1.00 0.00 C ATOM 711 C GLN A 308 -2.997 20.500 3.224 1.00 0.00 C ATOM 712 O GLN A 308 -2.872 21.715 3.372 1.00 0.00 O ATOM 713 CB GLN A 308 -1.857 18.813 4.682 1.00 0.00 C ATOM 714 CG GLN A 308 -1.943 17.848 5.854 1.00 0.00 C ATOM 715 CD GLN A 308 -2.292 18.542 7.154 1.00 0.00 C ATOM 716 OE1 GLN A 308 -3.466 18.694 7.496 1.00 0.00 O ATOM 717 NE2 GLN A 308 -1.280 18.966 7.892 1.00 0.00 N ATOM 0 H GLN A 308 -3.958 17.704 3.941 1.00 0.00 H new ATOM 0 HA GLN A 308 -3.387 20.180 5.303 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -1.587 18.258 3.784 1.00 0.00 H new ATOM 0 HB3 GLN A 308 -1.056 19.528 4.868 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -2.694 17.087 5.639 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -0.989 17.332 5.966 1.00 0.00 H new ATOM 0 HE21 GLN A 308 -0.322 18.821 7.575 1.00 0.00 H new ATOM 0 HE22 GLN A 308 -1.458 19.438 8.779 1.00 0.00 H new ATOM 726 N LEU A 309 -3.031 19.915 2.029 1.00 0.00 N ATOM 727 CA LEU A 309 -2.905 20.679 0.792 1.00 0.00 C ATOM 728 C LEU A 309 -4.143 21.541 0.552 1.00 0.00 C ATOM 729 O LEU A 309 -4.115 22.474 -0.255 1.00 0.00 O ATOM 730 CB LEU A 309 -2.689 19.746 -0.407 1.00 0.00 C ATOM 731 CG LEU A 309 -1.242 19.308 -0.662 1.00 0.00 C ATOM 732 CD1 LEU A 309 -0.676 18.544 0.525 1.00 0.00 C ATOM 733 CD2 LEU A 309 -1.158 18.464 -1.925 1.00 0.00 C ATOM 0 H LEU A 309 -3.145 18.911 1.892 1.00 0.00 H new ATOM 0 HA LEU A 309 -2.037 21.330 0.896 1.00 0.00 H new ATOM 0 HB2 LEU A 309 -3.298 18.854 -0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -3.061 20.245 -1.302 1.00 0.00 H new ATOM 0 HG LEU A 309 -0.640 20.207 -0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 309 0.351 18.248 0.311 1.00 0.00 H new ATOM 0 HD12 LEU A 309 -0.694 19.181 1.409 1.00 0.00 H new ATOM 0 HD13 LEU A 309 -1.279 17.655 0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 309 -0.124 18.161 -2.092 1.00 0.00 H new ATOM 0 HD22 LEU A 309 -1.782 17.578 -1.812 1.00 0.00 H new ATOM 0 HD23 LEU A 309 -1.507 19.048 -2.777 1.00 0.00 H new