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 304 ASN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Set 1.2: A 308 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD Single : A 288 ASN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 290 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 291 LYS NZ :NH3+ -167:sc= -0.0696 (180deg=-0.305) USER MOD Single : A 294 GLN :FLIP amide:sc= -1.16 F(o=-2.9!,f=-1.2) USER MOD Single : A 297 TYR OH : rot 180:sc= 0 USER MOD Single : A 298 THR OG1 : rot 82:sc= 1.24 USER MOD Single : A 302 TYR OH : rot 180:sc= 0 USER MOD Single : A 305 GLN :FLIP amide:sc= -0.0173 F(o=-0.77,f=-0.017) USER MOD ----------------------------------------------------------------- ATOM 341 N ASN A 288 -1.167 -10.324 -3.157 1.00 0.00 N ATOM 342 CA ASN A 288 -2.093 -9.342 -3.703 1.00 0.00 C ATOM 343 C ASN A 288 -2.959 -8.761 -2.595 1.00 0.00 C ATOM 344 O ASN A 288 -3.234 -7.564 -2.572 1.00 0.00 O ATOM 345 CB ASN A 288 -2.977 -9.985 -4.776 1.00 0.00 C ATOM 346 CG ASN A 288 -4.002 -9.024 -5.344 1.00 0.00 C ATOM 347 OD1 ASN A 288 -5.122 -8.919 -4.841 1.00 0.00 O ATOM 348 ND2 ASN A 288 -3.630 -8.319 -6.399 1.00 0.00 N ATOM 0 HA ASN A 288 -1.516 -8.537 -4.158 1.00 0.00 H new ATOM 0 HB2 ASN A 288 -2.347 -10.357 -5.584 1.00 0.00 H new ATOM 0 HB3 ASN A 288 -3.490 -10.847 -4.349 1.00 0.00 H new ATOM 0 HD21 ASN A 288 -4.280 -7.659 -6.826 1.00 0.00 H new ATOM 0 HD22 ASN A 288 -2.693 -8.435 -6.786 1.00 0.00 H new ATOM 355 N TRP A 289 -3.363 -9.619 -1.662 1.00 0.00 N ATOM 356 CA TRP A 289 -4.204 -9.212 -0.552 1.00 0.00 C ATOM 357 C TRP A 289 -3.444 -8.243 0.356 1.00 0.00 C ATOM 358 O TRP A 289 -4.011 -7.285 0.880 1.00 0.00 O ATOM 359 CB TRP A 289 -4.675 -10.470 0.206 1.00 0.00 C ATOM 360 CG TRP A 289 -4.384 -10.467 1.675 1.00 0.00 C ATOM 361 CD1 TRP A 289 -3.220 -10.846 2.266 1.00 0.00 C ATOM 362 CD2 TRP A 289 -5.268 -10.081 2.732 1.00 0.00 C ATOM 363 NE1 TRP A 289 -3.311 -10.704 3.628 1.00 0.00 N ATOM 364 CE2 TRP A 289 -4.562 -10.239 3.939 1.00 0.00 C ATOM 365 CE3 TRP A 289 -6.582 -9.613 2.776 1.00 0.00 C ATOM 366 CZ2 TRP A 289 -5.128 -9.942 5.175 1.00 0.00 C ATOM 367 CZ3 TRP A 289 -7.144 -9.322 4.003 1.00 0.00 C ATOM 368 CH2 TRP A 289 -6.416 -9.487 5.188 1.00 0.00 C ATOM 0 H TRP A 289 -3.116 -10.609 -1.658 1.00 0.00 H new ATOM 0 HA TRP A 289 -5.085 -8.683 -0.917 1.00 0.00 H new ATOM 0 HB2 TRP A 289 -5.750 -10.581 0.064 1.00 0.00 H new ATOM 0 HB3 TRP A 289 -4.202 -11.344 -0.241 1.00 0.00 H new ATOM 0 HD1 TRP A 289 -2.349 -11.207 1.739 1.00 0.00 H new ATOM 0 HE1 TRP A 289 -2.570 -10.910 4.298 1.00 0.00 H new ATOM 0 HE3 TRP A 289 -7.149 -9.481 1.866 1.00 0.00 H new ATOM 0 HZ2 TRP A 289 -4.569 -10.067 6.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 289 -8.161 -8.961 4.050 1.00 0.00 H new ATOM 0 HH2 TRP A 289 -6.883 -9.249 6.132 1.00 0.00 H new ATOM 379 N LYS A 290 -2.147 -8.486 0.506 1.00 0.00 N ATOM 380 CA LYS A 290 -1.305 -7.652 1.347 1.00 0.00 C ATOM 381 C LYS A 290 -1.074 -6.298 0.687 1.00 0.00 C ATOM 382 O LYS A 290 -1.168 -5.255 1.336 1.00 0.00 O ATOM 383 CB LYS A 290 0.031 -8.352 1.611 1.00 0.00 C ATOM 384 CG LYS A 290 0.911 -7.634 2.620 1.00 0.00 C ATOM 385 CD LYS A 290 2.207 -8.387 2.864 1.00 0.00 C ATOM 386 CE LYS A 290 3.056 -7.710 3.928 1.00 0.00 C ATOM 387 NZ LYS A 290 4.333 -8.430 4.158 1.00 0.00 N ATOM 0 H LYS A 290 -1.657 -9.257 0.053 1.00 0.00 H new ATOM 0 HA LYS A 290 -1.810 -7.490 2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 290 -0.164 -9.363 1.968 1.00 0.00 H new ATOM 0 HB3 LYS A 290 0.574 -8.445 0.670 1.00 0.00 H new ATOM 0 HG2 LYS A 290 1.135 -6.630 2.260 1.00 0.00 H new ATOM 0 HG3 LYS A 290 0.371 -7.522 3.560 1.00 0.00 H new ATOM 0 HD2 LYS A 290 1.983 -9.408 3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 290 2.772 -8.452 1.934 1.00 0.00 H new ATOM 0 HE2 LYS A 290 3.267 -6.684 3.626 1.00 0.00 H new ATOM 0 HE3 LYS A 290 2.495 -7.658 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 290 4.883 -7.937 4.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 290 4.132 -9.401 4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 290 4.880 -8.457 3.274 1.00 0.00 H new ATOM 401 N LYS A 291 -0.789 -6.322 -0.610 1.00 0.00 N ATOM 402 CA LYS A 291 -0.566 -5.098 -1.371 1.00 0.00 C ATOM 403 C LYS A 291 -1.847 -4.280 -1.464 1.00 0.00 C ATOM 404 O LYS A 291 -1.814 -3.053 -1.391 1.00 0.00 O ATOM 405 CB LYS A 291 -0.046 -5.419 -2.773 1.00 0.00 C ATOM 406 CG LYS A 291 1.297 -6.129 -2.774 1.00 0.00 C ATOM 407 CD LYS A 291 1.799 -6.381 -4.185 1.00 0.00 C ATOM 408 CE LYS A 291 3.126 -7.123 -4.178 1.00 0.00 C ATOM 409 NZ LYS A 291 4.154 -6.420 -3.363 1.00 0.00 N ATOM 0 H LYS A 291 -0.707 -7.178 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 291 0.186 -4.509 -0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 291 -0.777 -6.041 -3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 291 0.042 -4.492 -3.340 1.00 0.00 H new ATOM 0 HG2 LYS A 291 2.026 -5.529 -2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 291 1.207 -7.078 -2.245 1.00 0.00 H new ATOM 0 HD2 LYS A 291 1.059 -6.960 -4.738 1.00 0.00 H new ATOM 0 HD3 LYS A 291 1.914 -5.431 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 291 2.977 -8.129 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 291 3.486 -7.231 -5.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 291 5.090 -6.828 -3.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 291 4.159 -5.409 -3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 291 3.932 -6.531 -2.353 1.00 0.00 H new ATOM 423 N TRP A 292 -2.972 -4.970 -1.608 1.00 0.00 N ATOM 424 CA TRP A 292 -4.274 -4.320 -1.679 1.00 0.00 C ATOM 425 C TRP A 292 -4.565 -3.553 -0.393 1.00 0.00 C ATOM 426 O TRP A 292 -5.128 -2.459 -0.423 1.00 0.00 O ATOM 427 CB TRP A 292 -5.365 -5.363 -1.944 1.00 0.00 C ATOM 428 CG TRP A 292 -6.749 -4.796 -2.028 1.00 0.00 C ATOM 429 CD1 TRP A 292 -7.744 -4.936 -1.106 1.00 0.00 C ATOM 430 CD2 TRP A 292 -7.294 -4.002 -3.089 1.00 0.00 C ATOM 431 NE1 TRP A 292 -8.876 -4.285 -1.530 1.00 0.00 N ATOM 432 CE2 TRP A 292 -8.625 -3.702 -2.744 1.00 0.00 C ATOM 433 CE3 TRP A 292 -6.786 -3.513 -4.298 1.00 0.00 C ATOM 434 CZ2 TRP A 292 -9.453 -2.938 -3.562 1.00 0.00 C ATOM 435 CZ3 TRP A 292 -7.610 -2.756 -5.110 1.00 0.00 C ATOM 436 CH2 TRP A 292 -8.931 -2.475 -4.738 1.00 0.00 C ATOM 0 H TRP A 292 -3.008 -5.987 -1.678 1.00 0.00 H new ATOM 0 HA TRP A 292 -4.264 -3.606 -2.502 1.00 0.00 H new ATOM 0 HB2 TRP A 292 -5.139 -5.880 -2.877 1.00 0.00 H new ATOM 0 HB3 TRP A 292 -5.338 -6.110 -1.151 1.00 0.00 H new ATOM 0 HD1 TRP A 292 -7.655 -5.480 -0.177 1.00 0.00 H new ATOM 0 HE1 TRP A 292 -9.760 -4.242 -1.023 1.00 0.00 H new ATOM 0 HE3 TRP A 292 -5.768 -3.723 -4.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 292 -10.472 -2.719 -3.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 292 -7.229 -2.375 -6.046 1.00 0.00 H new ATOM 0 HH2 TRP A 292 -9.550 -1.880 -5.394 1.00 0.00 H new ATOM 447 N TRP A 293 -4.172 -4.122 0.734 1.00 0.00 N ATOM 448 CA TRP A 293 -4.346 -3.450 2.011 1.00 0.00 C ATOM 449 C TRP A 293 -3.273 -2.390 2.222 1.00 0.00 C ATOM 450 O TRP A 293 -3.497 -1.397 2.913 1.00 0.00 O ATOM 451 CB TRP A 293 -4.348 -4.461 3.156 1.00 0.00 C ATOM 452 CG TRP A 293 -5.672 -5.140 3.333 1.00 0.00 C ATOM 453 CD1 TRP A 293 -6.387 -5.811 2.383 1.00 0.00 C ATOM 454 CD2 TRP A 293 -6.440 -5.212 4.538 1.00 0.00 C ATOM 455 NE1 TRP A 293 -7.558 -6.285 2.921 1.00 0.00 N ATOM 456 CE2 TRP A 293 -7.611 -5.936 4.243 1.00 0.00 C ATOM 457 CE3 TRP A 293 -6.252 -4.734 5.837 1.00 0.00 C ATOM 458 CZ2 TRP A 293 -8.586 -6.192 5.201 1.00 0.00 C ATOM 459 CZ3 TRP A 293 -7.221 -4.991 6.786 1.00 0.00 C ATOM 460 CH2 TRP A 293 -8.375 -5.715 6.464 1.00 0.00 C ATOM 0 H TRP A 293 -3.733 -5.041 0.792 1.00 0.00 H new ATOM 0 HA TRP A 293 -5.313 -2.947 2.000 1.00 0.00 H new ATOM 0 HB2 TRP A 293 -3.582 -5.214 2.971 1.00 0.00 H new ATOM 0 HB3 TRP A 293 -4.079 -3.953 4.082 1.00 0.00 H new ATOM 0 HD1 TRP A 293 -6.077 -5.949 1.358 1.00 0.00 H new ATOM 0 HE1 TRP A 293 -8.272 -6.811 2.417 1.00 0.00 H new ATOM 0 HE3 TRP A 293 -5.365 -4.174 6.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 293 -9.479 -6.748 4.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 293 -7.086 -4.627 7.794 1.00 0.00 H new ATOM 0 HH2 TRP A 293 -9.114 -5.900 7.230 1.00 0.00 H new ATOM 471 N GLN A 294 -2.121 -2.579 1.593 1.00 0.00 N ATOM 472 CA GLN A 294 -1.036 -1.626 1.702 1.00 0.00 C ATOM 473 C GLN A 294 -1.394 -0.351 0.938 1.00 0.00 C ATOM 474 O GLN A 294 -1.153 0.759 1.415 1.00 0.00 O ATOM 475 CB GLN A 294 0.267 -2.261 1.188 1.00 0.00 C ATOM 476 CG GLN A 294 1.469 -1.323 1.154 1.00 0.00 C ATOM 477 CD GLN A 294 1.506 -0.462 -0.093 1.00 0.00 C ATOM 478 OE1 GLN A 294 1.021 -1.004 -1.199 1.00 0.00 O flip ATOM 479 NE2 GLN A 294 1.980 0.675 -0.067 1.00 0.00 N flip ATOM 0 H GLN A 294 -1.918 -3.386 1.003 1.00 0.00 H new ATOM 0 HA GLN A 294 -0.880 -1.354 2.746 1.00 0.00 H new ATOM 0 HB2 GLN A 294 0.510 -3.117 1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 294 0.095 -2.644 0.182 1.00 0.00 H new ATOM 0 HG2 GLN A 294 1.447 -0.680 2.034 1.00 0.00 H new ATOM 0 HG3 GLN A 294 2.385 -1.911 1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 294 2.344 1.056 0.806 1.00 0.00 H new ATOM 0 HE22 GLN A 294 2.009 1.235 -0.919 1.00 0.00 H new ATOM 488 N VAL A 295 -1.994 -0.510 -0.240 1.00 0.00 N ATOM 489 CA VAL A 295 -2.446 0.643 -1.005 1.00 0.00 C ATOM 490 C VAL A 295 -3.669 1.262 -0.337 1.00 0.00 C ATOM 491 O VAL A 295 -3.916 2.455 -0.469 1.00 0.00 O ATOM 492 CB VAL A 295 -2.768 0.305 -2.483 1.00 0.00 C ATOM 493 CG1 VAL A 295 -1.547 -0.272 -3.181 1.00 0.00 C ATOM 494 CG2 VAL A 295 -3.946 -0.648 -2.596 1.00 0.00 C ATOM 0 H VAL A 295 -2.175 -1.413 -0.678 1.00 0.00 H new ATOM 0 HA VAL A 295 -1.621 1.356 -1.017 1.00 0.00 H new ATOM 0 HB VAL A 295 -3.046 1.235 -2.978 1.00 0.00 H new ATOM 0 HG11 VAL A 295 -1.795 -0.502 -4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 295 -0.736 0.455 -3.155 1.00 0.00 H new ATOM 0 HG13 VAL A 295 -1.234 -1.183 -2.672 1.00 0.00 H new ATOM 0 HG21 VAL A 295 -4.142 -0.862 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 295 -3.714 -1.576 -2.074 1.00 0.00 H new ATOM 0 HG23 VAL A 295 -4.828 -0.191 -2.148 1.00 0.00 H new ATOM 504 N PHE A 296 -4.410 0.442 0.408 1.00 0.00 N ATOM 505 CA PHE A 296 -5.569 0.917 1.157 1.00 0.00 C ATOM 506 C PHE A 296 -5.143 1.973 2.172 1.00 0.00 C ATOM 507 O PHE A 296 -5.699 3.071 2.210 1.00 0.00 O ATOM 508 CB PHE A 296 -6.262 -0.251 1.870 1.00 0.00 C ATOM 509 CG PHE A 296 -7.471 0.154 2.666 1.00 0.00 C ATOM 510 CD1 PHE A 296 -8.707 0.280 2.056 1.00 0.00 C ATOM 511 CD2 PHE A 296 -7.368 0.409 4.024 1.00 0.00 C ATOM 512 CE1 PHE A 296 -9.819 0.655 2.786 1.00 0.00 C ATOM 513 CE2 PHE A 296 -8.476 0.783 4.758 1.00 0.00 C ATOM 514 CZ PHE A 296 -9.703 0.906 4.138 1.00 0.00 C ATOM 0 H PHE A 296 -4.226 -0.556 0.508 1.00 0.00 H new ATOM 0 HA PHE A 296 -6.274 1.365 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 296 -6.559 -0.992 1.128 1.00 0.00 H new ATOM 0 HB3 PHE A 296 -5.546 -0.734 2.535 1.00 0.00 H new ATOM 0 HD1 PHE A 296 -8.803 0.083 0.998 1.00 0.00 H new ATOM 0 HD2 PHE A 296 -6.410 0.314 4.514 1.00 0.00 H new ATOM 0 HE1 PHE A 296 -10.778 0.752 2.299 1.00 0.00 H new ATOM 0 HE2 PHE A 296 -8.383 0.979 5.816 1.00 0.00 H new ATOM 0 HZ PHE A 296 -10.571 1.198 4.710 1.00 0.00 H new ATOM 524 N TYR A 297 -4.145 1.632 2.986 1.00 0.00 N ATOM 525 CA TYR A 297 -3.603 2.570 3.962 1.00 0.00 C ATOM 526 C TYR A 297 -3.035 3.788 3.254 1.00 0.00 C ATOM 527 O TYR A 297 -3.181 4.915 3.722 1.00 0.00 O ATOM 528 CB TYR A 297 -2.509 1.915 4.810 1.00 0.00 C ATOM 529 CG TYR A 297 -2.975 0.705 5.589 1.00 0.00 C ATOM 530 CD1 TYR A 297 -4.113 0.760 6.381 1.00 0.00 C ATOM 531 CD2 TYR A 297 -2.268 -0.490 5.537 1.00 0.00 C ATOM 532 CE1 TYR A 297 -4.536 -0.342 7.097 1.00 0.00 C ATOM 533 CE2 TYR A 297 -2.686 -1.597 6.249 1.00 0.00 C ATOM 534 CZ TYR A 297 -3.820 -1.518 7.027 1.00 0.00 C ATOM 535 OH TYR A 297 -4.241 -2.618 7.737 1.00 0.00 O ATOM 0 H TYR A 297 -3.698 0.715 2.988 1.00 0.00 H new ATOM 0 HA TYR A 297 -4.415 2.875 4.621 1.00 0.00 H new ATOM 0 HB2 TYR A 297 -1.687 1.620 4.158 1.00 0.00 H new ATOM 0 HB3 TYR A 297 -2.114 2.653 5.508 1.00 0.00 H new ATOM 0 HD1 TYR A 297 -4.677 1.679 6.438 1.00 0.00 H new ATOM 0 HD2 TYR A 297 -1.377 -0.554 4.930 1.00 0.00 H new ATOM 0 HE1 TYR A 297 -5.424 -0.283 7.709 1.00 0.00 H new ATOM 0 HE2 TYR A 297 -2.127 -2.520 6.196 1.00 0.00 H new ATOM 0 HH TYR A 297 -3.627 -3.365 7.578 1.00 0.00 H new ATOM 545 N THR A 298 -2.407 3.547 2.110 1.00 0.00 N ATOM 546 CA THR A 298 -1.833 4.612 1.307 1.00 0.00 C ATOM 547 C THR A 298 -2.915 5.591 0.844 1.00 0.00 C ATOM 548 O THR A 298 -2.706 6.799 0.856 1.00 0.00 O ATOM 549 CB THR A 298 -1.086 4.034 0.087 1.00 0.00 C ATOM 550 OG1 THR A 298 -0.111 3.076 0.528 1.00 0.00 O ATOM 551 CG2 THR A 298 -0.397 5.133 -0.708 1.00 0.00 C ATOM 0 H THR A 298 -2.283 2.614 1.717 1.00 0.00 H new ATOM 0 HA THR A 298 -1.120 5.152 1.930 1.00 0.00 H new ATOM 0 HB THR A 298 -1.816 3.549 -0.561 1.00 0.00 H new ATOM 0 HG1 THR A 298 -0.548 2.213 0.684 1.00 0.00 H new ATOM 0 HG21 THR A 298 0.121 4.695 -1.561 1.00 0.00 H new ATOM 0 HG22 THR A 298 -1.141 5.847 -1.062 1.00 0.00 H new ATOM 0 HG23 THR A 298 0.323 5.646 -0.071 1.00 0.00 H new ATOM 559 N VAL A 299 -4.077 5.066 0.457 1.00 0.00 N ATOM 560 CA VAL A 299 -5.194 5.908 0.043 1.00 0.00 C ATOM 561 C VAL A 299 -5.695 6.751 1.213 1.00 0.00 C ATOM 562 O VAL A 299 -5.838 7.964 1.090 1.00 0.00 O ATOM 563 CB VAL A 299 -6.364 5.077 -0.534 1.00 0.00 C ATOM 564 CG1 VAL A 299 -7.557 5.968 -0.852 1.00 0.00 C ATOM 565 CG2 VAL A 299 -5.923 4.325 -1.781 1.00 0.00 C ATOM 0 H VAL A 299 -4.267 4.065 0.422 1.00 0.00 H new ATOM 0 HA VAL A 299 -4.823 6.563 -0.745 1.00 0.00 H new ATOM 0 HB VAL A 299 -6.667 4.352 0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 299 -8.367 5.361 -1.256 1.00 0.00 H new ATOM 0 HG12 VAL A 299 -7.894 6.463 0.059 1.00 0.00 H new ATOM 0 HG13 VAL A 299 -7.265 6.719 -1.586 1.00 0.00 H new ATOM 0 HG21 VAL A 299 -6.760 3.746 -2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 299 -5.590 5.037 -2.536 1.00 0.00 H new ATOM 0 HG23 VAL A 299 -5.103 3.652 -1.529 1.00 0.00 H new ATOM 575 N VAL A 300 -5.937 6.103 2.350 1.00 0.00 N ATOM 576 CA VAL A 300 -6.411 6.798 3.547 1.00 0.00 C ATOM 577 C VAL A 300 -5.422 7.885 3.965 1.00 0.00 C ATOM 578 O VAL A 300 -5.814 8.990 4.354 1.00 0.00 O ATOM 579 CB VAL A 300 -6.620 5.815 4.722 1.00 0.00 C ATOM 580 CG1 VAL A 300 -7.107 6.545 5.967 1.00 0.00 C ATOM 581 CG2 VAL A 300 -7.598 4.716 4.331 1.00 0.00 C ATOM 0 H VAL A 300 -5.813 5.098 2.469 1.00 0.00 H new ATOM 0 HA VAL A 300 -7.369 7.256 3.300 1.00 0.00 H new ATOM 0 HB VAL A 300 -5.658 5.358 4.954 1.00 0.00 H new ATOM 0 HG11 VAL A 300 -7.246 5.829 6.777 1.00 0.00 H new ATOM 0 HG12 VAL A 300 -6.369 7.291 6.263 1.00 0.00 H new ATOM 0 HG13 VAL A 300 -8.055 7.038 5.752 1.00 0.00 H new ATOM 0 HG21 VAL A 300 -7.733 4.034 5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 300 -8.558 5.160 4.067 1.00 0.00 H new ATOM 0 HG23 VAL A 300 -7.205 4.166 3.476 1.00 0.00 H new ATOM 591 N ASP A 301 -4.140 7.567 3.864 1.00 0.00 N ATOM 592 CA ASP A 301 -3.081 8.509 4.194 1.00 0.00 C ATOM 593 C ASP A 301 -3.015 9.623 3.154 1.00 0.00 C ATOM 594 O ASP A 301 -2.787 10.784 3.487 1.00 0.00 O ATOM 595 CB ASP A 301 -1.739 7.777 4.267 1.00 0.00 C ATOM 596 CG ASP A 301 -0.614 8.658 4.764 1.00 0.00 C ATOM 597 OD1 ASP A 301 -0.521 8.865 5.992 1.00 0.00 O ATOM 598 OD2 ASP A 301 0.188 9.140 3.935 1.00 0.00 O ATOM 0 H ASP A 301 -3.806 6.655 3.553 1.00 0.00 H new ATOM 0 HA ASP A 301 -3.298 8.955 5.165 1.00 0.00 H new ATOM 0 HB2 ASP A 301 -1.837 6.915 4.926 1.00 0.00 H new ATOM 0 HB3 ASP A 301 -1.485 7.395 3.278 1.00 0.00 H new ATOM 603 N TYR A 302 -3.238 9.260 1.897 1.00 0.00 N ATOM 604 CA TYR A 302 -3.215 10.218 0.799 1.00 0.00 C ATOM 605 C TYR A 302 -4.362 11.216 0.930 1.00 0.00 C ATOM 606 O TYR A 302 -4.195 12.400 0.646 1.00 0.00 O ATOM 607 CB TYR A 302 -3.295 9.481 -0.542 1.00 0.00 C ATOM 608 CG TYR A 302 -3.062 10.364 -1.746 1.00 0.00 C ATOM 609 CD1 TYR A 302 -1.798 10.866 -2.026 1.00 0.00 C ATOM 610 CD2 TYR A 302 -4.103 10.686 -2.607 1.00 0.00 C ATOM 611 CE1 TYR A 302 -1.577 11.668 -3.130 1.00 0.00 C ATOM 612 CE2 TYR A 302 -3.890 11.486 -3.713 1.00 0.00 C ATOM 613 CZ TYR A 302 -2.627 11.973 -3.970 1.00 0.00 C ATOM 614 OH TYR A 302 -2.414 12.772 -5.071 1.00 0.00 O ATOM 0 H TYR A 302 -3.438 8.301 1.611 1.00 0.00 H new ATOM 0 HA TYR A 302 -2.277 10.772 0.840 1.00 0.00 H new ATOM 0 HB2 TYR A 302 -2.559 8.677 -0.547 1.00 0.00 H new ATOM 0 HB3 TYR A 302 -4.277 9.016 -0.631 1.00 0.00 H new ATOM 0 HD1 TYR A 302 -0.974 10.626 -1.370 1.00 0.00 H new ATOM 0 HD2 TYR A 302 -5.094 10.305 -2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 302 -0.589 12.053 -3.333 1.00 0.00 H new ATOM 0 HE2 TYR A 302 -4.710 11.729 -4.373 1.00 0.00 H new ATOM 0 HH TYR A 302 -3.256 12.889 -5.558 1.00 0.00 H new ATOM 624 N VAL A 303 -5.522 10.732 1.372 1.00 0.00 N ATOM 625 CA VAL A 303 -6.677 11.592 1.613 1.00 0.00 C ATOM 626 C VAL A 303 -6.350 12.637 2.677 1.00 0.00 C ATOM 627 O VAL A 303 -6.810 13.774 2.615 1.00 0.00 O ATOM 628 CB VAL A 303 -7.915 10.770 2.052 1.00 0.00 C ATOM 629 CG1 VAL A 303 -9.085 11.680 2.393 1.00 0.00 C ATOM 630 CG2 VAL A 303 -8.315 9.783 0.967 1.00 0.00 C ATOM 0 H VAL A 303 -5.686 9.745 1.571 1.00 0.00 H new ATOM 0 HA VAL A 303 -6.915 12.093 0.675 1.00 0.00 H new ATOM 0 HB VAL A 303 -7.644 10.213 2.949 1.00 0.00 H new ATOM 0 HG11 VAL A 303 -9.939 11.076 2.698 1.00 0.00 H new ATOM 0 HG12 VAL A 303 -8.802 12.346 3.208 1.00 0.00 H new ATOM 0 HG13 VAL A 303 -9.353 12.272 1.518 1.00 0.00 H new ATOM 0 HG21 VAL A 303 -9.186 9.216 1.295 1.00 0.00 H new ATOM 0 HG22 VAL A 303 -8.558 10.325 0.053 1.00 0.00 H new ATOM 0 HG23 VAL A 303 -7.488 9.099 0.774 1.00 0.00 H new ATOM 640 N ASN A 304 -5.536 12.247 3.643 1.00 0.00 N ATOM 641 CA ASN A 304 -5.099 13.167 4.684 1.00 0.00 C ATOM 642 C ASN A 304 -4.019 14.098 4.136 1.00 0.00 C ATOM 643 O ASN A 304 -4.004 15.301 4.420 1.00 0.00 O ATOM 644 CB ASN A 304 -4.566 12.384 5.889 1.00 0.00 C ATOM 645 CG ASN A 304 -4.281 13.275 7.085 1.00 0.00 C ATOM 646 OD1 ASN A 304 -3.181 13.803 7.233 1.00 0.00 O ATOM 647 ND2 ASN A 304 -5.267 13.440 7.953 1.00 0.00 N ATOM 0 H ASN A 304 -5.164 11.301 3.730 1.00 0.00 H new ATOM 0 HA ASN A 304 -5.949 13.768 5.008 1.00 0.00 H new ATOM 0 HB2 ASN A 304 -5.292 11.623 6.173 1.00 0.00 H new ATOM 0 HB3 ASN A 304 -3.653 11.862 5.603 1.00 0.00 H new ATOM 0 HD21 ASN A 304 -5.127 14.022 8.779 1.00 0.00 H new ATOM 0 HD22 ASN A 304 -6.166 12.985 7.796 1.00 0.00 H new ATOM 654 N GLN A 305 -3.132 13.524 3.330 1.00 0.00 N ATOM 655 CA GLN A 305 -2.021 14.242 2.730 1.00 0.00 C ATOM 656 C GLN A 305 -2.492 15.384 1.834 1.00 0.00 C ATOM 657 O GLN A 305 -1.987 16.502 1.934 1.00 0.00 O ATOM 658 CB GLN A 305 -1.176 13.263 1.925 1.00 0.00 C ATOM 659 CG GLN A 305 0.031 13.892 1.266 1.00 0.00 C ATOM 660 CD GLN A 305 1.002 14.516 2.253 1.00 0.00 C ATOM 661 OE1 GLN A 305 1.105 13.942 3.441 1.00 0.00 O flip ATOM 662 NE2 GLN A 305 1.670 15.502 1.941 1.00 0.00 N flip ATOM 0 H GLN A 305 -3.167 12.537 3.074 1.00 0.00 H new ATOM 0 HA GLN A 305 -1.429 14.685 3.531 1.00 0.00 H new ATOM 0 HB2 GLN A 305 -0.842 12.461 2.583 1.00 0.00 H new ATOM 0 HB3 GLN A 305 -1.800 12.806 1.157 1.00 0.00 H new ATOM 0 HG2 GLN A 305 0.554 13.133 0.684 1.00 0.00 H new ATOM 0 HG3 GLN A 305 -0.304 14.657 0.565 1.00 0.00 H new ATOM 0 HE21 GLN A 305 1.564 15.918 1.016 1.00 0.00 H new ATOM 0 HE22 GLN A 305 2.330 15.903 2.608 1.00 0.00 H new ATOM 671 N ILE A 306 -3.466 15.107 0.973 1.00 0.00 N ATOM 672 CA ILE A 306 -3.954 16.106 0.026 1.00 0.00 C ATOM 673 C ILE A 306 -4.568 17.308 0.731 1.00 0.00 C ATOM 674 O ILE A 306 -4.702 18.377 0.141 1.00 0.00 O ATOM 675 CB ILE A 306 -4.989 15.526 -0.954 1.00 0.00 C ATOM 676 CG1 ILE A 306 -6.123 14.826 -0.200 1.00 0.00 C ATOM 677 CG2 ILE A 306 -4.316 14.578 -1.935 1.00 0.00 C ATOM 678 CD1 ILE A 306 -7.220 14.296 -1.100 1.00 0.00 C ATOM 0 H ILE A 306 -3.932 14.202 0.911 1.00 0.00 H new ATOM 0 HA ILE A 306 -3.077 16.427 -0.535 1.00 0.00 H new ATOM 0 HB ILE A 306 -5.427 16.348 -1.520 1.00 0.00 H new ATOM 0 HG12 ILE A 306 -5.708 13.999 0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 306 -6.558 15.525 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 306 -5.061 14.176 -2.622 1.00 0.00 H new ATOM 0 HG22 ILE A 306 -3.556 15.118 -2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 306 -3.848 13.760 -1.388 1.00 0.00 H new ATOM 0 HD11 ILE A 306 -7.987 13.814 -0.494 1.00 0.00 H new ATOM 0 HD12 ILE A 306 -7.664 15.121 -1.657 1.00 0.00 H new ATOM 0 HD13 ILE A 306 -6.800 13.571 -1.797 1.00 0.00 H new ATOM 690 N ILE A 307 -4.936 17.134 1.986 1.00 0.00 N ATOM 691 CA ILE A 307 -5.506 18.223 2.763 1.00 0.00 C ATOM 692 C ILE A 307 -4.409 19.028 3.454 1.00 0.00 C ATOM 693 O ILE A 307 -4.459 20.259 3.485 1.00 0.00 O ATOM 694 CB ILE A 307 -6.516 17.704 3.807 1.00 0.00 C ATOM 695 CG1 ILE A 307 -7.604 16.882 3.115 1.00 0.00 C ATOM 696 CG2 ILE A 307 -7.138 18.866 4.573 1.00 0.00 C ATOM 697 CD1 ILE A 307 -8.598 16.255 4.067 1.00 0.00 C ATOM 0 H ILE A 307 -4.852 16.251 2.490 1.00 0.00 H new ATOM 0 HA ILE A 307 -6.038 18.874 2.069 1.00 0.00 H new ATOM 0 HB ILE A 307 -5.989 17.068 4.518 1.00 0.00 H new ATOM 0 HG12 ILE A 307 -8.140 17.523 2.416 1.00 0.00 H new ATOM 0 HG13 ILE A 307 -7.132 16.094 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 307 -7.848 18.481 5.305 1.00 0.00 H new ATOM 0 HG22 ILE A 307 -6.355 19.424 5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 307 -7.657 19.525 3.877 1.00 0.00 H new ATOM 0 HD11 ILE A 307 -9.337 15.689 3.500 1.00 0.00 H new ATOM 0 HD12 ILE A 307 -8.075 15.586 4.751 1.00 0.00 H new ATOM 0 HD13 ILE A 307 -9.099 17.037 4.637 1.00 0.00 H new ATOM 709 N GLN A 308 -3.409 18.335 3.997 1.00 0.00 N ATOM 710 CA GLN A 308 -2.277 19.009 4.627 1.00 0.00 C ATOM 711 C GLN A 308 -1.478 19.771 3.579 1.00 0.00 C ATOM 712 O GLN A 308 -1.052 20.905 3.799 1.00 0.00 O ATOM 713 CB GLN A 308 -1.358 18.011 5.335 1.00 0.00 C ATOM 714 CG GLN A 308 -2.036 17.206 6.429 1.00 0.00 C ATOM 715 CD GLN A 308 -1.044 16.413 7.254 1.00 0.00 C ATOM 716 OE1 GLN A 308 -0.707 15.277 6.924 1.00 0.00 O ATOM 717 NE2 GLN A 308 -0.564 17.008 8.332 1.00 0.00 N ATOM 0 H GLN A 308 -3.360 17.316 4.013 1.00 0.00 H new ATOM 0 HA GLN A 308 -2.673 19.702 5.370 1.00 0.00 H new ATOM 0 HB2 GLN A 308 -0.948 17.324 4.595 1.00 0.00 H new ATOM 0 HB3 GLN A 308 -0.517 18.553 5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 308 -2.592 17.879 7.081 1.00 0.00 H new ATOM 0 HG3 GLN A 308 -2.760 16.525 5.981 1.00 0.00 H new ATOM 0 HE21 GLN A 308 -0.868 17.951 8.572 1.00 0.00 H new ATOM 0 HE22 GLN A 308 0.111 16.524 8.924 1.00 0.00 H new ATOM 726 N LEU A 309 -1.281 19.126 2.441 1.00 0.00 N ATOM 727 CA LEU A 309 -0.573 19.724 1.325 1.00 0.00 C ATOM 728 C LEU A 309 -1.475 20.756 0.649 1.00 0.00 C ATOM 729 O LEU A 309 -1.060 21.899 0.426 1.00 0.00 O ATOM 730 CB LEU A 309 -0.168 18.613 0.340 1.00 0.00 C ATOM 731 CG LEU A 309 0.987 18.925 -0.623 1.00 0.00 C ATOM 732 CD1 LEU A 309 0.575 19.943 -1.676 1.00 0.00 C ATOM 733 CD2 LEU A 309 2.206 19.414 0.142 1.00 0.00 C ATOM 0 H LEU A 309 -1.607 18.175 2.267 1.00 0.00 H new ATOM 0 HA LEU A 309 0.328 20.231 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 309 0.102 17.729 0.918 1.00 0.00 H new ATOM 0 HB3 LEU A 309 -1.043 18.351 -0.254 1.00 0.00 H new ATOM 0 HG LEU A 309 1.246 18.000 -1.138 1.00 0.00 H new ATOM 0 HD11 LEU A 309 1.416 20.140 -2.340 1.00 0.00 H new ATOM 0 HD12 LEU A 309 -0.260 19.550 -2.255 1.00 0.00 H new ATOM 0 HD13 LEU A 309 0.273 20.870 -1.188 1.00 0.00 H new ATOM 0 HD21 LEU A 309 3.013 19.629 -0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 309 1.951 20.320 0.692 1.00 0.00 H new ATOM 0 HD23 LEU A 309 2.529 18.644 0.842 1.00 0.00 H new