USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 447 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0351) USER MOD Single : A 449 LYS NZ :NH3+ -158:sc= -0.161 (180deg=-0.247) USER MOD Single : A 452 LYS NZ :NH3+ 141:sc= -0.901 (180deg=-3.08!) USER MOD Single : A 455 LYS NZ :NH3+ 167:sc= -0.0464 (180deg=-0.243) USER MOD Single : A 456 SER OG : rot -112:sc= -0.438! USER MOD Single : A 460 LYS NZ :NH3+ -164:sc= -0.033 (180deg=-0.324) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -117:sc= 1.06 (180deg=0.46) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.075 -1.550 2.249 1.00 0.00 N ATOM 344 CA CYS A 446 3.414 -1.094 1.952 1.00 0.00 C ATOM 345 C CYS A 446 3.452 0.424 1.849 1.00 0.00 C ATOM 346 O CYS A 446 4.456 1.051 2.183 1.00 0.00 O ATOM 347 CB CYS A 446 3.910 -1.717 0.647 1.00 0.00 C ATOM 348 SG CYS A 446 3.902 -3.543 0.624 1.00 0.00 S ATOM 0 HA CYS A 446 4.069 -1.406 2.765 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.290 -1.354 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.925 -1.369 0.457 1.00 0.00 H new ATOM 353 N LYS A 447 2.363 1.018 1.371 1.00 0.00 N ATOM 354 CA LYS A 447 2.315 2.457 1.170 1.00 0.00 C ATOM 355 C LYS A 447 2.248 3.181 2.504 1.00 0.00 C ATOM 356 O LYS A 447 1.405 2.870 3.348 1.00 0.00 O ATOM 357 CB LYS A 447 1.119 2.829 0.291 1.00 0.00 C ATOM 358 CG LYS A 447 1.028 4.311 -0.035 1.00 0.00 C ATOM 359 CD LYS A 447 -0.054 4.593 -1.070 1.00 0.00 C ATOM 360 CE LYS A 447 -1.428 4.153 -0.588 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.892 4.938 0.588 1.00 0.00 N ATOM 0 H LYS A 447 1.507 0.525 1.117 1.00 0.00 H new ATOM 0 HA LYS A 447 3.227 2.768 0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.177 2.266 -0.640 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.202 2.521 0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.816 4.872 0.875 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.990 4.661 -0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -0.072 5.659 -1.295 1.00 0.00 H new ATOM 0 HD3 LYS A 447 0.188 4.076 -1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -2.147 4.260 -1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.397 3.095 -0.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -2.877 4.686 0.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -1.289 4.724 1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.835 5.954 0.372 1.00 0.00 H new ATOM 375 N GLY A 448 3.173 4.101 2.710 1.00 0.00 N ATOM 376 CA GLY A 448 3.214 4.828 3.954 1.00 0.00 C ATOM 377 C GLY A 448 4.592 4.834 4.569 1.00 0.00 C ATOM 378 O GLY A 448 4.966 5.787 5.253 1.00 0.00 O ATOM 0 H GLY A 448 3.896 4.357 2.037 1.00 0.00 H new ATOM 0 HA2 GLY A 448 2.890 5.855 3.783 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.508 4.384 4.655 1.00 0.00 H new ATOM 382 N LYS A 449 5.366 3.785 4.315 1.00 0.00 N ATOM 383 CA LYS A 449 6.718 3.712 4.845 1.00 0.00 C ATOM 384 C LYS A 449 7.728 4.162 3.801 1.00 0.00 C ATOM 385 O LYS A 449 7.536 3.930 2.604 1.00 0.00 O ATOM 386 CB LYS A 449 7.048 2.307 5.364 1.00 0.00 C ATOM 387 CG LYS A 449 6.496 1.169 4.524 1.00 0.00 C ATOM 388 CD LYS A 449 7.026 -0.174 5.005 1.00 0.00 C ATOM 389 CE LYS A 449 6.176 -1.332 4.508 1.00 0.00 C ATOM 390 NZ LYS A 449 4.871 -1.409 5.224 1.00 0.00 N ATOM 0 H LYS A 449 5.083 2.983 3.752 1.00 0.00 H new ATOM 0 HA LYS A 449 6.778 4.392 5.695 1.00 0.00 H new ATOM 0 HB2 LYS A 449 8.131 2.203 5.424 1.00 0.00 H new ATOM 0 HB3 LYS A 449 6.662 2.210 6.379 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.407 1.172 4.572 1.00 0.00 H new ATOM 0 HG3 LYS A 449 6.769 1.318 3.479 1.00 0.00 H new ATOM 0 HD2 LYS A 449 8.052 -0.303 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.052 -0.185 6.095 1.00 0.00 H new ATOM 0 HE2 LYS A 449 5.998 -1.219 3.439 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.720 -2.267 4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 4.490 -2.374 5.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 5.010 -1.170 6.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 4.201 -0.738 4.798 1.00 0.00 H new ATOM 404 N GLY A 450 8.722 4.920 4.249 1.00 0.00 N ATOM 405 CA GLY A 450 9.685 5.506 3.343 1.00 0.00 C ATOM 406 C GLY A 450 10.665 4.502 2.775 1.00 0.00 C ATOM 407 O GLY A 450 10.472 3.293 2.890 1.00 0.00 O ATOM 0 H GLY A 450 8.877 5.139 5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.154 5.988 2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.238 6.286 3.867 1.00 0.00 H new ATOM 411 N GLU A 451 11.699 5.013 2.128 1.00 0.00 N ATOM 412 CA GLU A 451 12.697 4.186 1.463 1.00 0.00 C ATOM 413 C GLU A 451 13.503 3.365 2.468 1.00 0.00 C ATOM 414 O GLU A 451 13.776 2.186 2.237 1.00 0.00 O ATOM 415 CB GLU A 451 13.614 5.079 0.630 1.00 0.00 C ATOM 416 CG GLU A 451 14.721 4.340 -0.097 1.00 0.00 C ATOM 417 CD GLU A 451 15.536 5.258 -0.982 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.235 6.472 -1.029 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.475 4.775 -1.643 1.00 0.00 O ATOM 0 H GLU A 451 11.872 6.015 2.048 1.00 0.00 H new ATOM 0 HA GLU A 451 12.187 3.479 0.809 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.011 5.615 -0.102 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.062 5.828 1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.377 3.864 0.632 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.287 3.545 -0.703 1.00 0.00 H new ATOM 426 N LYS A 452 13.859 3.981 3.590 1.00 0.00 N ATOM 427 CA LYS A 452 14.595 3.286 4.642 1.00 0.00 C ATOM 428 C LYS A 452 13.760 2.138 5.195 1.00 0.00 C ATOM 429 O LYS A 452 14.269 1.049 5.456 1.00 0.00 O ATOM 430 CB LYS A 452 14.964 4.250 5.776 1.00 0.00 C ATOM 431 CG LYS A 452 15.853 5.404 5.340 1.00 0.00 C ATOM 432 CD LYS A 452 17.256 4.944 4.961 1.00 0.00 C ATOM 433 CE LYS A 452 18.126 4.682 6.184 1.00 0.00 C ATOM 434 NZ LYS A 452 17.834 3.372 6.828 1.00 0.00 N ATOM 0 H LYS A 452 13.651 4.958 3.795 1.00 0.00 H new ATOM 0 HA LYS A 452 15.513 2.889 4.210 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.049 4.653 6.209 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.470 3.692 6.564 1.00 0.00 H new ATOM 0 HG2 LYS A 452 15.397 5.909 4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.918 6.134 6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.189 4.035 4.363 1.00 0.00 H new ATOM 0 HD3 LYS A 452 17.729 5.702 4.337 1.00 0.00 H new ATOM 0 HE2 LYS A 452 19.175 4.712 5.891 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.975 5.481 6.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.723 2.935 7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 17.210 3.519 7.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.365 2.745 6.143 1.00 0.00 H new ATOM 448 N ASP A 453 12.474 2.403 5.375 1.00 0.00 N ATOM 449 CA ASP A 453 11.545 1.413 5.909 1.00 0.00 C ATOM 450 C ASP A 453 11.219 0.337 4.877 1.00 0.00 C ATOM 451 O ASP A 453 11.064 -0.835 5.222 1.00 0.00 O ATOM 452 CB ASP A 453 10.250 2.089 6.371 1.00 0.00 C ATOM 453 CG ASP A 453 10.392 2.825 7.690 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.420 2.651 8.378 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.455 3.565 8.061 1.00 0.00 O ATOM 0 H ASP A 453 12.046 3.303 5.157 1.00 0.00 H new ATOM 0 HA ASP A 453 12.030 0.936 6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.922 2.792 5.605 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.469 1.335 6.467 1.00 0.00 H new ATOM 460 N CYS A 454 11.018 0.755 3.632 1.00 0.00 N ATOM 461 CA CYS A 454 10.616 -0.155 2.565 1.00 0.00 C ATOM 462 C CYS A 454 11.700 -1.206 2.308 1.00 0.00 C ATOM 463 O CYS A 454 12.834 -0.868 1.958 1.00 0.00 O ATOM 464 CB CYS A 454 10.343 0.632 1.273 1.00 0.00 C ATOM 465 SG CYS A 454 9.345 -0.273 0.039 1.00 0.00 S ATOM 0 H CYS A 454 11.128 1.725 3.335 1.00 0.00 H new ATOM 0 HA CYS A 454 9.704 -0.664 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.831 1.560 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.296 0.908 0.821 1.00 0.00 H new ATOM 470 N LYS A 455 11.356 -2.474 2.500 1.00 0.00 N ATOM 471 CA LYS A 455 12.306 -3.563 2.314 1.00 0.00 C ATOM 472 C LYS A 455 11.601 -4.874 2.029 1.00 0.00 C ATOM 473 O LYS A 455 10.381 -4.981 2.199 1.00 0.00 O ATOM 474 CB LYS A 455 13.173 -3.745 3.556 1.00 0.00 C ATOM 475 CG LYS A 455 12.378 -3.858 4.847 1.00 0.00 C ATOM 476 CD LYS A 455 13.294 -4.033 6.041 1.00 0.00 C ATOM 477 CE LYS A 455 12.511 -4.159 7.340 1.00 0.00 C ATOM 478 NZ LYS A 455 11.574 -5.311 7.318 1.00 0.00 N ATOM 0 H LYS A 455 10.424 -2.773 2.785 1.00 0.00 H new ATOM 0 HA LYS A 455 12.928 -3.295 1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 455 13.781 -4.641 3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 455 13.860 -2.902 3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.768 -2.965 4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.694 -4.704 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 455 13.909 -4.921 5.900 1.00 0.00 H new ATOM 0 HD3 LYS A 455 13.972 -3.182 6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.206 -4.273 8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 455 11.951 -3.240 7.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 11.227 -5.495 8.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 10.770 -5.092 6.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 12.068 -6.154 6.961 1.00 0.00 H new ATOM 492 N SER A 456 12.408 -5.884 1.703 1.00 0.00 N ATOM 493 CA SER A 456 11.939 -7.249 1.493 1.00 0.00 C ATOM 494 C SER A 456 11.084 -7.351 0.230 1.00 0.00 C ATOM 495 O SER A 456 10.371 -6.419 -0.125 1.00 0.00 O ATOM 496 CB SER A 456 11.159 -7.736 2.725 1.00 0.00 C ATOM 497 OG SER A 456 11.050 -9.150 2.746 1.00 0.00 O ATOM 0 H SER A 456 13.414 -5.774 1.577 1.00 0.00 H new ATOM 0 HA SER A 456 12.808 -7.893 1.354 1.00 0.00 H new ATOM 0 HB2 SER A 456 11.659 -7.395 3.632 1.00 0.00 H new ATOM 0 HB3 SER A 456 10.163 -7.293 2.725 1.00 0.00 H new ATOM 0 HG SER A 456 10.116 -9.408 2.602 1.00 0.00 H new ATOM 503 N PRO A 457 11.125 -8.502 -0.467 1.00 0.00 N ATOM 504 CA PRO A 457 10.308 -8.728 -1.666 1.00 0.00 C ATOM 505 C PRO A 457 8.810 -8.661 -1.353 1.00 0.00 C ATOM 506 O PRO A 457 7.969 -8.714 -2.254 1.00 0.00 O ATOM 507 CB PRO A 457 10.706 -10.134 -2.127 1.00 0.00 C ATOM 508 CG PRO A 457 11.303 -10.785 -0.927 1.00 0.00 C ATOM 509 CD PRO A 457 11.937 -9.683 -0.125 1.00 0.00 C ATOM 0 HA PRO A 457 10.479 -7.967 -2.427 1.00 0.00 H new ATOM 0 HB2 PRO A 457 9.840 -10.690 -2.487 1.00 0.00 H new ATOM 0 HB3 PRO A 457 11.421 -10.091 -2.948 1.00 0.00 H new ATOM 0 HG2 PRO A 457 10.540 -11.302 -0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 457 12.043 -11.531 -1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 457 11.907 -9.895 0.944 1.00 0.00 H new ATOM 0 HD3 PRO A 457 12.984 -9.542 -0.393 1.00 0.00 H new ATOM 517 N ASP A 458 8.501 -8.448 -0.076 1.00 0.00 N ATOM 518 CA ASP A 458 7.143 -8.251 0.377 1.00 0.00 C ATOM 519 C ASP A 458 6.639 -6.880 -0.059 1.00 0.00 C ATOM 520 O ASP A 458 5.488 -6.733 -0.474 1.00 0.00 O ATOM 521 CB ASP A 458 7.073 -8.369 1.901 1.00 0.00 C ATOM 522 CG ASP A 458 7.455 -9.747 2.411 1.00 0.00 C ATOM 523 OD1 ASP A 458 8.653 -10.103 2.340 1.00 0.00 O ATOM 524 OD2 ASP A 458 6.562 -10.487 2.875 1.00 0.00 O ATOM 0 H ASP A 458 9.195 -8.409 0.670 1.00 0.00 H new ATOM 0 HA ASP A 458 6.511 -9.020 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 458 7.735 -7.627 2.347 1.00 0.00 H new ATOM 0 HB3 ASP A 458 6.061 -8.134 2.231 1.00 0.00 H new ATOM 529 N CYS A 459 7.528 -5.892 -0.027 1.00 0.00 N ATOM 530 CA CYS A 459 7.191 -4.548 -0.478 1.00 0.00 C ATOM 531 C CYS A 459 8.310 -3.983 -1.343 1.00 0.00 C ATOM 532 O CYS A 459 9.486 -4.070 -0.994 1.00 0.00 O ATOM 533 CB CYS A 459 6.942 -3.616 0.708 1.00 0.00 C ATOM 534 SG CYS A 459 5.511 -4.059 1.750 1.00 0.00 S ATOM 0 H CYS A 459 8.486 -5.998 0.306 1.00 0.00 H new ATOM 0 HA CYS A 459 6.276 -4.614 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.836 -3.600 1.332 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.798 -2.603 0.331 1.00 0.00 H new ATOM 539 N LYS A 460 7.947 -3.436 -2.485 1.00 0.00 N ATOM 540 CA LYS A 460 8.918 -2.901 -3.426 1.00 0.00 C ATOM 541 C LYS A 460 8.911 -1.377 -3.410 1.00 0.00 C ATOM 542 O LYS A 460 7.857 -0.751 -3.527 1.00 0.00 O ATOM 543 CB LYS A 460 8.609 -3.413 -4.837 1.00 0.00 C ATOM 544 CG LYS A 460 9.553 -2.896 -5.910 1.00 0.00 C ATOM 545 CD LYS A 460 10.970 -3.398 -5.701 1.00 0.00 C ATOM 546 CE LYS A 460 11.899 -2.904 -6.796 1.00 0.00 C ATOM 547 NZ LYS A 460 11.462 -3.357 -8.144 1.00 0.00 N ATOM 0 H LYS A 460 6.977 -3.348 -2.789 1.00 0.00 H new ATOM 0 HA LYS A 460 9.910 -3.239 -3.127 1.00 0.00 H new ATOM 0 HB2 LYS A 460 8.645 -4.502 -4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.590 -3.129 -5.099 1.00 0.00 H new ATOM 0 HG2 LYS A 460 9.196 -3.211 -6.891 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.549 -1.806 -5.904 1.00 0.00 H new ATOM 0 HD2 LYS A 460 11.337 -3.063 -4.731 1.00 0.00 H new ATOM 0 HD3 LYS A 460 10.973 -4.488 -5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 460 11.938 -1.815 -6.774 1.00 0.00 H new ATOM 0 HE3 LYS A 460 12.910 -3.263 -6.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 12.244 -3.240 -8.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 11.189 -4.360 -8.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 10.648 -2.789 -8.454 1.00 0.00 H new ATOM 561 N TRP A 461 10.092 -0.787 -3.354 1.00 0.00 N ATOM 562 CA TRP A 461 10.221 0.656 -3.448 1.00 0.00 C ATOM 563 C TRP A 461 10.281 1.061 -4.914 1.00 0.00 C ATOM 564 O TRP A 461 10.991 0.435 -5.704 1.00 0.00 O ATOM 565 CB TRP A 461 11.479 1.130 -2.727 1.00 0.00 C ATOM 566 CG TRP A 461 11.561 2.617 -2.600 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.439 3.444 -3.234 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.742 3.451 -1.778 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.206 4.745 -2.865 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.172 4.775 -1.967 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.687 3.210 -0.901 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.578 5.847 -1.311 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.102 4.274 -0.251 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.549 5.581 -0.459 1.00 0.00 C ATOM 0 H TRP A 461 10.975 -1.285 -3.244 1.00 0.00 H new ATOM 0 HA TRP A 461 9.357 1.121 -2.973 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.509 0.685 -1.733 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.356 0.769 -3.265 1.00 0.00 H new ATOM 0 HD1 TRP A 461 13.205 3.123 -3.925 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.720 5.558 -3.204 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.333 2.204 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.921 6.858 -1.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.284 4.095 0.431 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.070 6.395 0.065 1.00 0.00 H new ATOM 585 N GLU A 462 9.505 2.065 -5.292 1.00 0.00 N ATOM 586 CA GLU A 462 9.462 2.499 -6.680 1.00 0.00 C ATOM 587 C GLU A 462 8.980 3.941 -6.787 1.00 0.00 C ATOM 588 O GLU A 462 7.947 4.301 -6.218 1.00 0.00 O ATOM 589 CB GLU A 462 8.552 1.570 -7.486 1.00 0.00 C ATOM 590 CG GLU A 462 8.506 1.889 -8.969 1.00 0.00 C ATOM 591 CD GLU A 462 7.731 0.858 -9.758 1.00 0.00 C ATOM 592 OE1 GLU A 462 7.308 -0.156 -9.172 1.00 0.00 O ATOM 593 OE2 GLU A 462 7.548 1.054 -10.977 1.00 0.00 O ATOM 0 H GLU A 462 8.900 2.592 -4.662 1.00 0.00 H new ATOM 0 HA GLU A 462 10.471 2.453 -7.089 1.00 0.00 H new ATOM 0 HB2 GLU A 462 8.891 0.542 -7.356 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.542 1.626 -7.081 1.00 0.00 H new ATOM 0 HG2 GLU A 462 8.051 2.869 -9.113 1.00 0.00 H new ATOM 0 HG3 GLU A 462 9.523 1.949 -9.356 1.00 0.00 H new ATOM 600 N GLY A 463 9.748 4.752 -7.513 1.00 0.00 N ATOM 601 CA GLY A 463 9.422 6.158 -7.708 1.00 0.00 C ATOM 602 C GLY A 463 9.552 6.979 -6.438 1.00 0.00 C ATOM 603 O GLY A 463 10.493 7.760 -6.280 1.00 0.00 O ATOM 0 H GLY A 463 10.606 4.454 -7.978 1.00 0.00 H new ATOM 0 HA2 GLY A 463 10.078 6.575 -8.472 1.00 0.00 H new ATOM 0 HA3 GLY A 463 8.402 6.240 -8.084 1.00 0.00 H new ATOM 607 N GLY A 464 8.638 6.748 -5.516 1.00 0.00 N ATOM 608 CA GLY A 464 8.660 7.412 -4.232 1.00 0.00 C ATOM 609 C GLY A 464 7.565 6.882 -3.337 1.00 0.00 C ATOM 610 O GLY A 464 6.985 7.615 -2.537 1.00 0.00 O ATOM 0 H GLY A 464 7.863 6.097 -5.637 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.629 7.262 -3.756 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.535 8.486 -4.370 1.00 0.00 H new ATOM 614 N THR A 465 7.247 5.611 -3.515 1.00 0.00 N ATOM 615 CA THR A 465 6.176 4.974 -2.780 1.00 0.00 C ATOM 616 C THR A 465 6.461 3.485 -2.621 1.00 0.00 C ATOM 617 O THR A 465 6.891 2.822 -3.567 1.00 0.00 O ATOM 618 CB THR A 465 4.836 5.170 -3.505 1.00 0.00 C ATOM 619 OG1 THR A 465 4.494 6.563 -3.539 1.00 0.00 O ATOM 620 CG2 THR A 465 3.720 4.384 -2.840 1.00 0.00 C ATOM 0 H THR A 465 7.725 4.995 -4.173 1.00 0.00 H new ATOM 0 HA THR A 465 6.114 5.434 -1.794 1.00 0.00 H new ATOM 0 HB THR A 465 4.952 4.796 -4.522 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.639 6.679 -4.004 1.00 0.00 H new ATOM 0 HG21 THR A 465 2.788 4.547 -3.381 1.00 0.00 H new ATOM 0 HG22 THR A 465 3.965 3.322 -2.853 1.00 0.00 H new ATOM 0 HG23 THR A 465 3.605 4.717 -1.809 1.00 0.00 H new ATOM 628 N CYS A 466 6.255 2.979 -1.414 1.00 0.00 N ATOM 629 CA CYS A 466 6.467 1.572 -1.128 1.00 0.00 C ATOM 630 C CYS A 466 5.208 0.791 -1.499 1.00 0.00 C ATOM 631 O CYS A 466 4.106 1.175 -1.110 1.00 0.00 O ATOM 632 CB CYS A 466 6.815 1.392 0.354 1.00 0.00 C ATOM 633 SG CYS A 466 7.457 -0.258 0.794 1.00 0.00 S ATOM 0 H CYS A 466 5.939 3.528 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 466 7.300 1.190 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.556 2.141 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.923 1.590 0.949 1.00 0.00 H new ATOM 638 N LYS A 467 5.349 -0.236 -2.330 1.00 0.00 N ATOM 639 CA LYS A 467 4.191 -0.991 -2.805 1.00 0.00 C ATOM 640 C LYS A 467 4.594 -2.393 -3.244 1.00 0.00 C ATOM 641 O LYS A 467 5.700 -2.602 -3.735 1.00 0.00 O ATOM 642 CB LYS A 467 3.499 -0.250 -3.956 1.00 0.00 C ATOM 643 CG LYS A 467 4.392 0.000 -5.161 1.00 0.00 C ATOM 644 CD LYS A 467 3.631 0.701 -6.275 1.00 0.00 C ATOM 645 CE LYS A 467 4.500 0.910 -7.505 1.00 0.00 C ATOM 646 NZ LYS A 467 4.913 -0.377 -8.122 1.00 0.00 N ATOM 0 H LYS A 467 6.246 -0.565 -2.688 1.00 0.00 H new ATOM 0 HA LYS A 467 3.488 -1.083 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.631 -0.826 -4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.129 0.707 -3.587 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.247 0.607 -4.863 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.786 -0.948 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 467 2.755 0.111 -6.544 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.269 1.665 -5.918 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.954 1.504 -8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 467 5.387 1.481 -7.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.948 -0.467 -8.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 4.474 -1.166 -7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 4.606 -0.400 -9.116 1.00 0.00 H new ATOM 660 N ASP A 468 3.720 -3.359 -2.992 1.00 0.00 N ATOM 661 CA ASP A 468 4.002 -4.757 -3.299 1.00 0.00 C ATOM 662 C ASP A 468 4.178 -4.959 -4.799 1.00 0.00 C ATOM 663 O ASP A 468 4.911 -5.894 -5.187 1.00 0.00 O ATOM 664 CB ASP A 468 2.885 -5.664 -2.762 1.00 0.00 C ATOM 665 CG ASP A 468 1.587 -5.565 -3.544 1.00 0.00 C ATOM 666 OD1 ASP A 468 1.479 -6.176 -4.629 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.654 -4.885 -3.070 1.00 0.00 O ATOM 668 OXT ASP A 468 3.601 -4.170 -5.582 1.00 0.00 O ATOM 0 H ASP A 468 2.804 -3.199 -2.573 1.00 0.00 H new ATOM 0 HA ASP A 468 4.936 -5.030 -2.807 1.00 0.00 H new ATOM 0 HB2 ASP A 468 3.230 -6.698 -2.778 1.00 0.00 H new ATOM 0 HB3 ASP A 468 2.691 -5.408 -1.720 1.00 0.00 H new