USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00229) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -168:sc=-0.000213 (180deg=-0.12) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -170:sc= 1.27 (180deg=1.06) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 1.854 -1.356 2.312 1.00 0.00 N ATOM 344 CA CYS A 446 3.201 -0.957 1.941 1.00 0.00 C ATOM 345 C CYS A 446 3.290 0.557 1.848 1.00 0.00 C ATOM 346 O CYS A 446 4.239 1.168 2.345 1.00 0.00 O ATOM 347 CB CYS A 446 3.612 -1.599 0.611 1.00 0.00 C ATOM 348 SG CYS A 446 3.623 -3.426 0.621 1.00 0.00 S ATOM 0 HA CYS A 446 3.889 -1.304 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 446 2.931 -1.257 -0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.607 -1.244 0.343 1.00 0.00 H new ATOM 353 N LYS A 447 2.269 1.155 1.248 1.00 0.00 N ATOM 354 CA LYS A 447 2.200 2.601 1.105 1.00 0.00 C ATOM 355 C LYS A 447 2.238 3.273 2.472 1.00 0.00 C ATOM 356 O LYS A 447 1.484 2.907 3.375 1.00 0.00 O ATOM 357 CB LYS A 447 0.924 2.999 0.361 1.00 0.00 C ATOM 358 CG LYS A 447 0.804 4.492 0.120 1.00 0.00 C ATOM 359 CD LYS A 447 -0.505 4.847 -0.561 1.00 0.00 C ATOM 360 CE LYS A 447 -0.627 4.192 -1.927 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.883 4.588 -2.614 1.00 0.00 N ATOM 0 H LYS A 447 1.473 0.656 0.851 1.00 0.00 H new ATOM 0 HA LYS A 447 3.063 2.933 0.528 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.895 2.481 -0.598 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.059 2.661 0.932 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.875 5.021 1.070 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.638 4.829 -0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.338 4.534 0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.576 5.929 -0.669 1.00 0.00 H new ATOM 0 HE2 LYS A 447 0.228 4.471 -2.542 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.599 3.108 -1.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -1.932 4.122 -3.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.700 4.299 -2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.898 5.620 -2.743 1.00 0.00 H new ATOM 375 N GLY A 448 3.163 4.203 2.638 1.00 0.00 N ATOM 376 CA GLY A 448 3.327 4.855 3.918 1.00 0.00 C ATOM 377 C GLY A 448 4.716 4.647 4.474 1.00 0.00 C ATOM 378 O GLY A 448 5.250 5.508 5.175 1.00 0.00 O ATOM 0 H GLY A 448 3.803 4.518 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.133 5.922 3.811 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.591 4.467 4.622 1.00 0.00 H new ATOM 382 N LYS A 449 5.307 3.502 4.157 1.00 0.00 N ATOM 383 CA LYS A 449 6.653 3.190 4.606 1.00 0.00 C ATOM 384 C LYS A 449 7.686 4.058 3.903 1.00 0.00 C ATOM 385 O LYS A 449 7.631 4.242 2.686 1.00 0.00 O ATOM 386 CB LYS A 449 6.971 1.718 4.355 1.00 0.00 C ATOM 387 CG LYS A 449 6.207 0.767 5.254 1.00 0.00 C ATOM 388 CD LYS A 449 6.551 -0.677 4.940 1.00 0.00 C ATOM 389 CE LYS A 449 5.973 -1.629 5.973 1.00 0.00 C ATOM 390 NZ LYS A 449 4.487 -1.623 5.977 1.00 0.00 N ATOM 0 H LYS A 449 4.872 2.774 3.589 1.00 0.00 H new ATOM 0 HA LYS A 449 6.698 3.395 5.676 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.747 1.479 3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.040 1.557 4.496 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.440 0.981 6.297 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.136 0.924 5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.169 -0.936 3.952 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.634 -0.794 4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.329 -2.639 5.772 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.338 -1.353 6.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 4.139 -2.300 6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 4.144 -0.669 6.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 4.136 -1.896 5.037 1.00 0.00 H new ATOM 404 N GLY A 450 8.673 4.505 4.664 1.00 0.00 N ATOM 405 CA GLY A 450 9.795 5.219 4.087 1.00 0.00 C ATOM 406 C GLY A 450 10.695 4.274 3.316 1.00 0.00 C ATOM 407 O GLY A 450 10.546 3.060 3.429 1.00 0.00 O ATOM 0 H GLY A 450 8.718 4.386 5.676 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.430 6.003 3.424 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.365 5.709 4.876 1.00 0.00 H new ATOM 411 N GLU A 451 11.583 4.818 2.495 1.00 0.00 N ATOM 412 CA GLU A 451 12.459 4.002 1.652 1.00 0.00 C ATOM 413 C GLU A 451 13.242 2.983 2.473 1.00 0.00 C ATOM 414 O GLU A 451 13.293 1.804 2.123 1.00 0.00 O ATOM 415 CB GLU A 451 13.425 4.900 0.880 1.00 0.00 C ATOM 416 CG GLU A 451 14.401 4.143 -0.004 1.00 0.00 C ATOM 417 CD GLU A 451 15.358 5.065 -0.727 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.226 6.301 -0.584 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.253 4.565 -1.438 1.00 0.00 O ATOM 0 H GLU A 451 11.719 5.824 2.392 1.00 0.00 H new ATOM 0 HA GLU A 451 11.829 3.454 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.849 5.588 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 451 13.988 5.505 1.590 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.969 3.440 0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.845 3.555 -0.735 1.00 0.00 H new ATOM 426 N LYS A 452 13.852 3.442 3.557 1.00 0.00 N ATOM 427 CA LYS A 452 14.640 2.567 4.413 1.00 0.00 C ATOM 428 C LYS A 452 13.750 1.551 5.126 1.00 0.00 C ATOM 429 O LYS A 452 14.162 0.417 5.365 1.00 0.00 O ATOM 430 CB LYS A 452 15.452 3.384 5.429 1.00 0.00 C ATOM 431 CG LYS A 452 14.611 4.260 6.348 1.00 0.00 C ATOM 432 CD LYS A 452 15.483 5.075 7.295 1.00 0.00 C ATOM 433 CE LYS A 452 16.390 6.035 6.539 1.00 0.00 C ATOM 434 NZ LYS A 452 17.267 6.815 7.453 1.00 0.00 N ATOM 0 H LYS A 452 13.816 4.414 3.864 1.00 0.00 H new ATOM 0 HA LYS A 452 15.338 2.019 3.780 1.00 0.00 H new ATOM 0 HB2 LYS A 452 16.042 2.700 6.039 1.00 0.00 H new ATOM 0 HB3 LYS A 452 16.156 4.017 4.888 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.996 4.932 5.749 1.00 0.00 H new ATOM 0 HG3 LYS A 452 13.930 3.635 6.926 1.00 0.00 H new ATOM 0 HD2 LYS A 452 14.849 5.637 7.981 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.090 4.402 7.901 1.00 0.00 H new ATOM 0 HE2 LYS A 452 17.007 5.473 5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 452 15.781 6.720 5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 17.867 7.456 6.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 16.680 7.372 8.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.868 6.164 7.997 1.00 0.00 H new ATOM 448 N ASP A 453 12.537 1.964 5.474 1.00 0.00 N ATOM 449 CA ASP A 453 11.612 1.086 6.186 1.00 0.00 C ATOM 450 C ASP A 453 11.041 0.025 5.250 1.00 0.00 C ATOM 451 O ASP A 453 10.972 -1.154 5.604 1.00 0.00 O ATOM 452 CB ASP A 453 10.471 1.889 6.816 1.00 0.00 C ATOM 453 CG ASP A 453 9.678 1.078 7.827 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.140 -0.012 8.220 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.602 1.543 8.254 1.00 0.00 O ATOM 0 H ASP A 453 12.171 2.895 5.277 1.00 0.00 H new ATOM 0 HA ASP A 453 12.172 0.591 6.979 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.880 2.773 7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.801 2.240 6.031 1.00 0.00 H new ATOM 460 N CYS A 454 10.649 0.455 4.056 1.00 0.00 N ATOM 461 CA CYS A 454 10.102 -0.441 3.042 1.00 0.00 C ATOM 462 C CYS A 454 11.078 -1.584 2.769 1.00 0.00 C ATOM 463 O CYS A 454 12.218 -1.355 2.363 1.00 0.00 O ATOM 464 CB CYS A 454 9.828 0.333 1.744 1.00 0.00 C ATOM 465 SG CYS A 454 8.924 -0.614 0.467 1.00 0.00 S ATOM 0 H CYS A 454 10.701 1.431 3.764 1.00 0.00 H new ATOM 0 HA CYS A 454 9.164 -0.856 3.411 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.256 1.229 1.985 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.779 0.664 1.327 1.00 0.00 H new ATOM 470 N LYS A 455 10.636 -2.810 3.014 1.00 0.00 N ATOM 471 CA LYS A 455 11.471 -3.976 2.780 1.00 0.00 C ATOM 472 C LYS A 455 11.250 -4.467 1.363 1.00 0.00 C ATOM 473 O LYS A 455 10.117 -4.690 0.964 1.00 0.00 O ATOM 474 CB LYS A 455 11.141 -5.084 3.784 1.00 0.00 C ATOM 475 CG LYS A 455 11.272 -4.648 5.233 1.00 0.00 C ATOM 476 CD LYS A 455 10.920 -5.769 6.194 1.00 0.00 C ATOM 477 CE LYS A 455 11.034 -5.315 7.642 1.00 0.00 C ATOM 478 NZ LYS A 455 10.770 -6.422 8.598 1.00 0.00 N ATOM 0 H LYS A 455 9.705 -3.021 3.374 1.00 0.00 H new ATOM 0 HA LYS A 455 12.518 -3.702 2.912 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.123 -5.431 3.608 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.802 -5.932 3.607 1.00 0.00 H new ATOM 0 HG2 LYS A 455 12.293 -4.315 5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 455 10.619 -3.794 5.416 1.00 0.00 H new ATOM 0 HD2 LYS A 455 9.904 -6.113 5.998 1.00 0.00 H new ATOM 0 HD3 LYS A 455 11.583 -6.618 6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 455 12.032 -4.915 7.818 1.00 0.00 H new ATOM 0 HE3 LYS A 455 10.329 -4.504 7.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 10.858 -6.068 9.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 9.808 -6.788 8.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 11.459 -7.186 8.443 1.00 0.00 H new ATOM 492 N SER A 456 12.319 -4.560 0.588 1.00 0.00 N ATOM 493 CA SER A 456 12.216 -4.919 -0.823 1.00 0.00 C ATOM 494 C SER A 456 11.517 -6.271 -1.040 1.00 0.00 C ATOM 495 O SER A 456 10.599 -6.355 -1.858 1.00 0.00 O ATOM 496 CB SER A 456 13.602 -4.904 -1.478 1.00 0.00 C ATOM 497 OG SER A 456 13.518 -5.131 -2.875 1.00 0.00 O ATOM 0 H SER A 456 13.272 -4.392 0.911 1.00 0.00 H new ATOM 0 HA SER A 456 11.589 -4.167 -1.303 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.083 -3.944 -1.292 1.00 0.00 H new ATOM 0 HB3 SER A 456 14.230 -5.669 -1.021 1.00 0.00 H new ATOM 0 HG SER A 456 14.417 -5.114 -3.264 1.00 0.00 H new ATOM 503 N PRO A 457 11.911 -7.354 -0.330 1.00 0.00 N ATOM 504 CA PRO A 457 11.260 -8.661 -0.485 1.00 0.00 C ATOM 505 C PRO A 457 9.775 -8.601 -0.128 1.00 0.00 C ATOM 506 O PRO A 457 8.957 -9.340 -0.678 1.00 0.00 O ATOM 507 CB PRO A 457 12.012 -9.569 0.495 1.00 0.00 C ATOM 508 CG PRO A 457 13.300 -8.871 0.761 1.00 0.00 C ATOM 509 CD PRO A 457 12.996 -7.406 0.669 1.00 0.00 C ATOM 0 HA PRO A 457 11.300 -9.016 -1.515 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.444 -9.712 1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.180 -10.557 0.067 1.00 0.00 H new ATOM 0 HG2 PRO A 457 13.688 -9.129 1.746 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.059 -9.160 0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.680 -6.998 1.629 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.866 -6.833 0.350 1.00 0.00 H new ATOM 517 N ASP A 458 9.436 -7.702 0.788 1.00 0.00 N ATOM 518 CA ASP A 458 8.058 -7.518 1.225 1.00 0.00 C ATOM 519 C ASP A 458 7.287 -6.623 0.254 1.00 0.00 C ATOM 520 O ASP A 458 6.195 -6.973 -0.200 1.00 0.00 O ATOM 521 CB ASP A 458 8.038 -6.898 2.624 1.00 0.00 C ATOM 522 CG ASP A 458 6.647 -6.782 3.220 1.00 0.00 C ATOM 523 OD1 ASP A 458 5.716 -7.472 2.750 1.00 0.00 O ATOM 524 OD2 ASP A 458 6.490 -6.023 4.200 1.00 0.00 O ATOM 0 H ASP A 458 10.105 -7.083 1.247 1.00 0.00 H new ATOM 0 HA ASP A 458 7.574 -8.494 1.248 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.659 -7.500 3.287 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.488 -5.906 2.579 1.00 0.00 H new ATOM 529 N CYS A 459 7.876 -5.483 -0.088 1.00 0.00 N ATOM 530 CA CYS A 459 7.249 -4.531 -0.992 1.00 0.00 C ATOM 531 C CYS A 459 8.299 -3.937 -1.923 1.00 0.00 C ATOM 532 O CYS A 459 9.386 -3.558 -1.489 1.00 0.00 O ATOM 533 CB CYS A 459 6.571 -3.399 -0.208 1.00 0.00 C ATOM 534 SG CYS A 459 5.510 -3.934 1.181 1.00 0.00 S ATOM 0 H CYS A 459 8.794 -5.196 0.251 1.00 0.00 H new ATOM 0 HA CYS A 459 6.493 -5.058 -1.573 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.344 -2.736 0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 459 5.967 -2.812 -0.900 1.00 0.00 H new ATOM 539 N LYS A 460 7.965 -3.841 -3.196 1.00 0.00 N ATOM 540 CA LYS A 460 8.866 -3.266 -4.177 1.00 0.00 C ATOM 541 C LYS A 460 8.814 -1.739 -4.121 1.00 0.00 C ATOM 542 O LYS A 460 7.754 -1.134 -4.289 1.00 0.00 O ATOM 543 CB LYS A 460 8.493 -3.762 -5.577 1.00 0.00 C ATOM 544 CG LYS A 460 9.538 -3.459 -6.639 1.00 0.00 C ATOM 545 CD LYS A 460 10.889 -4.042 -6.266 1.00 0.00 C ATOM 546 CE LYS A 460 11.881 -3.935 -7.407 1.00 0.00 C ATOM 547 NZ LYS A 460 11.546 -4.860 -8.523 1.00 0.00 N ATOM 0 H LYS A 460 7.072 -4.155 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 460 9.884 -3.582 -3.949 1.00 0.00 H new ATOM 0 HB2 LYS A 460 8.331 -4.839 -5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.547 -3.308 -5.872 1.00 0.00 H new ATOM 0 HG2 LYS A 460 9.215 -3.867 -7.597 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.628 -2.380 -6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 460 11.281 -3.521 -5.393 1.00 0.00 H new ATOM 0 HD3 LYS A 460 10.769 -5.088 -5.985 1.00 0.00 H new ATOM 0 HE2 LYS A 460 11.898 -2.910 -7.778 1.00 0.00 H new ATOM 0 HE3 LYS A 460 12.883 -4.158 -7.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 12.346 -4.908 -9.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 11.355 -5.809 -8.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 10.703 -4.511 -9.022 1.00 0.00 H new ATOM 561 N TRP A 461 9.962 -1.124 -3.893 1.00 0.00 N ATOM 562 CA TRP A 461 10.055 0.328 -3.854 1.00 0.00 C ATOM 563 C TRP A 461 10.216 0.873 -5.271 1.00 0.00 C ATOM 564 O TRP A 461 11.133 0.470 -5.991 1.00 0.00 O ATOM 565 CB TRP A 461 11.246 0.755 -2.987 1.00 0.00 C ATOM 566 CG TRP A 461 11.318 2.229 -2.723 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.111 3.140 -3.360 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.599 2.955 -1.722 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.904 4.392 -2.834 1.00 0.00 N ATOM 570 CE2 TRP A 461 10.981 4.303 -1.826 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.658 2.602 -0.761 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.457 5.292 -0.998 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.141 3.582 0.060 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.537 4.914 -0.066 1.00 0.00 C ATOM 0 H TRP A 461 10.845 -1.608 -3.732 1.00 0.00 H new ATOM 0 HA TRP A 461 9.141 0.733 -3.419 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.194 0.229 -2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.168 0.439 -3.475 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.800 2.910 -4.160 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.363 5.249 -3.144 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.337 1.576 -0.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.768 6.322 -1.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.416 3.314 0.814 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.107 5.659 0.587 1.00 0.00 H new ATOM 585 N GLU A 462 9.354 1.803 -5.657 1.00 0.00 N ATOM 586 CA GLU A 462 9.436 2.410 -6.980 1.00 0.00 C ATOM 587 C GLU A 462 8.761 3.772 -6.990 1.00 0.00 C ATOM 588 O GLU A 462 7.634 3.916 -6.518 1.00 0.00 O ATOM 589 CB GLU A 462 8.776 1.517 -8.033 1.00 0.00 C ATOM 590 CG GLU A 462 9.045 1.969 -9.462 1.00 0.00 C ATOM 591 CD GLU A 462 7.918 1.625 -10.411 1.00 0.00 C ATOM 592 OE1 GLU A 462 7.515 0.446 -10.466 1.00 0.00 O ATOM 593 OE2 GLU A 462 7.427 2.536 -11.109 1.00 0.00 O ATOM 0 H GLU A 462 8.592 2.153 -5.076 1.00 0.00 H new ATOM 0 HA GLU A 462 10.492 2.528 -7.221 1.00 0.00 H new ATOM 0 HB2 GLU A 462 9.135 0.495 -7.909 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.700 1.500 -7.861 1.00 0.00 H new ATOM 0 HG2 GLU A 462 9.206 3.047 -9.472 1.00 0.00 H new ATOM 0 HG3 GLU A 462 9.966 1.506 -9.817 1.00 0.00 H new ATOM 600 N GLY A 463 9.441 4.755 -7.567 1.00 0.00 N ATOM 601 CA GLY A 463 8.888 6.090 -7.674 1.00 0.00 C ATOM 602 C GLY A 463 8.694 6.747 -6.324 1.00 0.00 C ATOM 603 O GLY A 463 7.774 7.544 -6.140 1.00 0.00 O ATOM 0 H GLY A 463 10.374 4.649 -7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 463 9.550 6.706 -8.283 1.00 0.00 H new ATOM 0 HA3 GLY A 463 7.930 6.043 -8.192 1.00 0.00 H new ATOM 607 N GLY A 464 9.596 6.453 -5.400 1.00 0.00 N ATOM 608 CA GLY A 464 9.533 7.047 -4.081 1.00 0.00 C ATOM 609 C GLY A 464 8.279 6.660 -3.321 1.00 0.00 C ATOM 610 O GLY A 464 7.734 7.462 -2.561 1.00 0.00 O ATOM 0 H GLY A 464 10.375 5.810 -5.541 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.408 6.742 -3.508 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.576 8.132 -4.174 1.00 0.00 H new ATOM 614 N THR A 465 7.848 5.417 -3.475 1.00 0.00 N ATOM 615 CA THR A 465 6.685 4.926 -2.756 1.00 0.00 C ATOM 616 C THR A 465 6.745 3.407 -2.626 1.00 0.00 C ATOM 617 O THR A 465 7.279 2.714 -3.499 1.00 0.00 O ATOM 618 CB THR A 465 5.359 5.363 -3.430 1.00 0.00 C ATOM 619 OG1 THR A 465 4.251 5.076 -2.569 1.00 0.00 O ATOM 620 CG2 THR A 465 5.152 4.670 -4.771 1.00 0.00 C ATOM 0 H THR A 465 8.286 4.732 -4.091 1.00 0.00 H new ATOM 0 HA THR A 465 6.703 5.369 -1.760 1.00 0.00 H new ATOM 0 HB THR A 465 5.421 6.437 -3.608 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.418 5.357 -3.003 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.212 5.003 -5.211 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.975 4.920 -5.441 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.121 3.591 -4.622 1.00 0.00 H new ATOM 628 N CYS A 466 6.318 2.916 -1.474 1.00 0.00 N ATOM 629 CA CYS A 466 6.383 1.500 -1.160 1.00 0.00 C ATOM 630 C CYS A 466 5.108 0.806 -1.633 1.00 0.00 C ATOM 631 O CYS A 466 3.998 1.245 -1.321 1.00 0.00 O ATOM 632 CB CYS A 466 6.573 1.332 0.354 1.00 0.00 C ATOM 633 SG CYS A 466 6.957 -0.359 0.920 1.00 0.00 S ATOM 0 H CYS A 466 5.917 3.488 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 466 7.227 1.041 -1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.376 1.995 0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.664 1.665 0.855 1.00 0.00 H new ATOM 638 N LYS A 467 5.261 -0.248 -2.421 1.00 0.00 N ATOM 639 CA LYS A 467 4.112 -0.963 -2.961 1.00 0.00 C ATOM 640 C LYS A 467 4.401 -2.456 -3.036 1.00 0.00 C ATOM 641 O LYS A 467 5.514 -2.865 -3.345 1.00 0.00 O ATOM 642 CB LYS A 467 3.746 -0.424 -4.347 1.00 0.00 C ATOM 643 CG LYS A 467 4.847 -0.591 -5.378 1.00 0.00 C ATOM 644 CD LYS A 467 4.456 0.005 -6.715 1.00 0.00 C ATOM 645 CE LYS A 467 5.549 -0.203 -7.747 1.00 0.00 C ATOM 646 NZ LYS A 467 5.237 0.470 -9.033 1.00 0.00 N ATOM 0 H LYS A 467 6.166 -0.627 -2.701 1.00 0.00 H new ATOM 0 HA LYS A 467 3.265 -0.805 -2.293 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.850 -0.934 -4.700 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.498 0.634 -4.262 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.758 -0.113 -5.019 1.00 0.00 H new ATOM 0 HG3 LYS A 467 5.071 -1.650 -5.503 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.530 -0.453 -7.064 1.00 0.00 H new ATOM 0 HD3 LYS A 467 4.260 1.071 -6.598 1.00 0.00 H new ATOM 0 HE2 LYS A 467 6.492 0.179 -7.358 1.00 0.00 H new ATOM 0 HE3 LYS A 467 5.685 -1.270 -7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.918 0.166 -9.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 4.275 0.215 -9.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 5.299 1.501 -8.910 1.00 0.00 H new ATOM 660 N ASP A 468 3.409 -3.264 -2.700 1.00 0.00 N ATOM 661 CA ASP A 468 3.574 -4.713 -2.700 1.00 0.00 C ATOM 662 C ASP A 468 3.672 -5.241 -4.122 1.00 0.00 C ATOM 663 O ASP A 468 3.189 -4.555 -5.047 1.00 0.00 O ATOM 664 CB ASP A 468 2.421 -5.393 -1.950 1.00 0.00 C ATOM 665 CG ASP A 468 1.066 -5.119 -2.570 1.00 0.00 C ATOM 666 OD1 ASP A 468 0.718 -5.763 -3.581 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.342 -4.240 -2.054 1.00 0.00 O ATOM 668 OXT ASP A 468 4.246 -6.334 -4.312 1.00 0.00 O ATOM 0 H ASP A 468 2.481 -2.944 -2.424 1.00 0.00 H new ATOM 0 HA ASP A 468 4.503 -4.949 -2.181 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.594 -6.469 -1.929 1.00 0.00 H new ATOM 0 HB3 ASP A 468 2.416 -5.051 -0.915 1.00 0.00 H new