USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=7 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+ 179:sc= 0 (180deg=-0.0055) USER MOD Single : A 449 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 452 LYS NZ :NH3+ -166:sc= -0.0277 (180deg=-0.249) USER MOD Single : A 455 LYS NZ :NH3+ -142:sc= 0.419 (180deg=-0.311) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ 162:sc= -0.0999 (180deg=-0.489) USER MOD Single : A 465 THR OG1 : rot 15:sc= 0.816 USER MOD Single : A 467 LYS NZ :NH3+ -124:sc= 1.27 (180deg=0.027) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.037 -1.893 2.126 1.00 0.00 N ATOM 344 CA CYS A 446 3.377 -1.437 1.801 1.00 0.00 C ATOM 345 C CYS A 446 3.427 0.081 1.774 1.00 0.00 C ATOM 346 O CYS A 446 4.425 0.687 2.177 1.00 0.00 O ATOM 347 CB CYS A 446 3.829 -2.003 0.453 1.00 0.00 C ATOM 348 SG CYS A 446 3.874 -3.824 0.383 1.00 0.00 S ATOM 0 HA CYS A 446 4.057 -1.798 2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.159 -1.637 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.823 -1.617 0.225 1.00 0.00 H new ATOM 353 N LYS A 447 2.338 0.694 1.315 1.00 0.00 N ATOM 354 CA LYS A 447 2.262 2.142 1.243 1.00 0.00 C ATOM 355 C LYS A 447 2.313 2.741 2.639 1.00 0.00 C ATOM 356 O LYS A 447 1.483 2.431 3.497 1.00 0.00 O ATOM 357 CB LYS A 447 0.988 2.576 0.520 1.00 0.00 C ATOM 358 CG LYS A 447 0.838 4.081 0.410 1.00 0.00 C ATOM 359 CD LYS A 447 -0.402 4.460 -0.376 1.00 0.00 C ATOM 360 CE LYS A 447 -0.684 5.950 -0.298 1.00 0.00 C ATOM 361 NZ LYS A 447 0.404 6.771 -0.890 1.00 0.00 N ATOM 0 H LYS A 447 1.502 0.208 0.990 1.00 0.00 H new ATOM 0 HA LYS A 447 3.118 2.508 0.676 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.983 2.144 -0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.124 2.170 1.047 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.785 4.516 1.408 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.720 4.501 -0.074 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -0.275 4.168 -1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.259 3.907 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -1.619 6.166 -0.815 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.823 6.235 0.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 0.153 7.778 -0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 1.289 6.601 -0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 0.532 6.509 -1.888 1.00 0.00 H new ATOM 375 N GLY A 448 3.346 3.526 2.883 1.00 0.00 N ATOM 376 CA GLY A 448 3.561 4.081 4.199 1.00 0.00 C ATOM 377 C GLY A 448 5.024 4.048 4.566 1.00 0.00 C ATOM 378 O GLY A 448 5.541 4.974 5.191 1.00 0.00 O ATOM 0 H GLY A 448 4.044 3.791 2.188 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.198 5.108 4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.985 3.518 4.934 1.00 0.00 H new ATOM 382 N LYS A 449 5.699 2.992 4.134 1.00 0.00 N ATOM 383 CA LYS A 449 7.128 2.842 4.370 1.00 0.00 C ATOM 384 C LYS A 449 7.926 3.862 3.571 1.00 0.00 C ATOM 385 O LYS A 449 7.723 4.008 2.364 1.00 0.00 O ATOM 386 CB LYS A 449 7.604 1.438 3.978 1.00 0.00 C ATOM 387 CG LYS A 449 7.352 0.365 5.023 1.00 0.00 C ATOM 388 CD LYS A 449 5.947 -0.197 4.949 1.00 0.00 C ATOM 389 CE LYS A 449 5.814 -1.416 5.839 1.00 0.00 C ATOM 390 NZ LYS A 449 4.482 -2.063 5.709 1.00 0.00 N ATOM 0 H LYS A 449 5.277 2.222 3.615 1.00 0.00 H new ATOM 0 HA LYS A 449 7.294 3.003 5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.108 1.147 3.052 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.673 1.477 3.769 1.00 0.00 H new ATOM 0 HG2 LYS A 449 8.071 -0.443 4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 449 7.521 0.782 6.016 1.00 0.00 H new ATOM 0 HD2 LYS A 449 5.229 0.564 5.255 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.710 -0.464 3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.592 -2.136 5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 449 5.975 -1.125 6.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 4.436 -2.892 6.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 3.739 -1.386 5.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 4.337 -2.365 4.724 1.00 0.00 H new ATOM 404 N GLY A 450 8.933 4.441 4.210 1.00 0.00 N ATOM 405 CA GLY A 450 9.882 5.257 3.487 1.00 0.00 C ATOM 406 C GLY A 450 10.915 4.388 2.796 1.00 0.00 C ATOM 407 O GLY A 450 10.766 3.166 2.750 1.00 0.00 O ATOM 0 H GLY A 450 9.108 4.360 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.359 5.866 2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.377 5.944 4.174 1.00 0.00 H new ATOM 411 N GLU A 451 11.960 5.000 2.267 1.00 0.00 N ATOM 412 CA GLU A 451 13.000 4.257 1.560 1.00 0.00 C ATOM 413 C GLU A 451 13.778 3.354 2.512 1.00 0.00 C ATOM 414 O GLU A 451 14.184 2.247 2.147 1.00 0.00 O ATOM 415 CB GLU A 451 13.948 5.222 0.846 1.00 0.00 C ATOM 416 CG GLU A 451 15.142 4.544 0.194 1.00 0.00 C ATOM 417 CD GLU A 451 16.040 5.516 -0.537 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.546 6.464 0.101 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.256 5.331 -1.754 1.00 0.00 O ATOM 0 H GLU A 451 12.115 6.007 2.311 1.00 0.00 H new ATOM 0 HA GLU A 451 12.516 3.623 0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.390 5.766 0.083 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.308 5.959 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.721 4.025 0.958 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.787 3.787 -0.506 1.00 0.00 H new ATOM 426 N LYS A 452 13.966 3.819 3.739 1.00 0.00 N ATOM 427 CA LYS A 452 14.659 3.032 4.749 1.00 0.00 C ATOM 428 C LYS A 452 13.738 1.948 5.291 1.00 0.00 C ATOM 429 O LYS A 452 14.170 0.827 5.549 1.00 0.00 O ATOM 430 CB LYS A 452 15.162 3.916 5.898 1.00 0.00 C ATOM 431 CG LYS A 452 16.360 4.796 5.551 1.00 0.00 C ATOM 432 CD LYS A 452 16.000 5.893 4.562 1.00 0.00 C ATOM 433 CE LYS A 452 17.147 6.871 4.366 1.00 0.00 C ATOM 434 NZ LYS A 452 17.426 7.661 5.595 1.00 0.00 N ATOM 0 H LYS A 452 13.649 4.734 4.058 1.00 0.00 H new ATOM 0 HA LYS A 452 15.524 2.567 4.277 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.344 4.555 6.231 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.430 3.277 6.739 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.754 5.246 6.462 1.00 0.00 H new ATOM 0 HG3 LYS A 452 17.154 4.177 5.132 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.735 5.446 3.604 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.121 6.430 4.918 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.044 6.324 4.076 1.00 0.00 H new ATOM 0 HE3 LYS A 452 16.909 7.549 3.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.040 8.466 5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 16.531 8.012 5.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.902 7.057 6.295 1.00 0.00 H new ATOM 448 N ASP A 453 12.468 2.294 5.466 1.00 0.00 N ATOM 449 CA ASP A 453 11.473 1.353 5.977 1.00 0.00 C ATOM 450 C ASP A 453 11.239 0.227 4.976 1.00 0.00 C ATOM 451 O ASP A 453 11.274 -0.951 5.327 1.00 0.00 O ATOM 452 CB ASP A 453 10.149 2.062 6.258 1.00 0.00 C ATOM 453 CG ASP A 453 10.287 3.211 7.232 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.602 2.962 8.412 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.093 4.374 6.817 1.00 0.00 O ATOM 0 H ASP A 453 12.100 3.223 5.261 1.00 0.00 H new ATOM 0 HA ASP A 453 11.857 0.935 6.908 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.738 2.436 5.320 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.434 1.341 6.655 1.00 0.00 H new ATOM 460 N CYS A 454 11.018 0.607 3.722 1.00 0.00 N ATOM 461 CA CYS A 454 10.840 -0.351 2.640 1.00 0.00 C ATOM 462 C CYS A 454 12.116 -1.174 2.478 1.00 0.00 C ATOM 463 O CYS A 454 13.199 -0.616 2.304 1.00 0.00 O ATOM 464 CB CYS A 454 10.527 0.386 1.329 1.00 0.00 C ATOM 465 SG CYS A 454 9.654 -0.625 0.082 1.00 0.00 S ATOM 0 H CYS A 454 10.958 1.582 3.429 1.00 0.00 H new ATOM 0 HA CYS A 454 10.007 -1.012 2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.921 1.263 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.461 0.746 0.897 1.00 0.00 H new ATOM 470 N LYS A 455 11.996 -2.494 2.569 1.00 0.00 N ATOM 471 CA LYS A 455 13.168 -3.372 2.480 1.00 0.00 C ATOM 472 C LYS A 455 12.823 -4.618 1.716 1.00 0.00 C ATOM 473 O LYS A 455 13.378 -5.695 1.938 1.00 0.00 O ATOM 474 CB LYS A 455 13.674 -3.756 3.864 1.00 0.00 C ATOM 475 CG LYS A 455 14.169 -2.591 4.690 1.00 0.00 C ATOM 476 CD LYS A 455 14.230 -2.969 6.148 1.00 0.00 C ATOM 477 CE LYS A 455 14.675 -1.799 7.013 1.00 0.00 C ATOM 478 NZ LYS A 455 15.959 -1.213 6.537 1.00 0.00 N ATOM 0 H LYS A 455 11.110 -2.981 2.703 1.00 0.00 H new ATOM 0 HA LYS A 455 13.955 -2.826 1.959 1.00 0.00 H new ATOM 0 HB2 LYS A 455 12.871 -4.256 4.406 1.00 0.00 H new ATOM 0 HB3 LYS A 455 14.483 -4.479 3.755 1.00 0.00 H new ATOM 0 HG2 LYS A 455 15.157 -2.286 4.345 1.00 0.00 H new ATOM 0 HG3 LYS A 455 13.507 -1.735 4.557 1.00 0.00 H new ATOM 0 HD2 LYS A 455 13.249 -3.312 6.477 1.00 0.00 H new ATOM 0 HD3 LYS A 455 14.920 -3.802 6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.902 -1.031 7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 455 14.789 -2.133 8.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 16.539 -0.938 7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 16.472 -1.917 5.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 15.763 -0.374 5.954 1.00 0.00 H new ATOM 492 N SER A 456 11.948 -4.413 0.775 1.00 0.00 N ATOM 493 CA SER A 456 11.482 -5.454 -0.128 1.00 0.00 C ATOM 494 C SER A 456 11.129 -6.768 0.594 1.00 0.00 C ATOM 495 O SER A 456 11.545 -7.843 0.159 1.00 0.00 O ATOM 496 CB SER A 456 12.544 -5.702 -1.195 1.00 0.00 C ATOM 497 OG SER A 456 12.848 -4.506 -1.893 1.00 0.00 O ATOM 0 H SER A 456 11.523 -3.502 0.601 1.00 0.00 H new ATOM 0 HA SER A 456 10.558 -5.102 -0.586 1.00 0.00 H new ATOM 0 HB2 SER A 456 13.448 -6.096 -0.730 1.00 0.00 H new ATOM 0 HB3 SER A 456 12.191 -6.458 -1.897 1.00 0.00 H new ATOM 0 HG SER A 456 13.532 -4.688 -2.571 1.00 0.00 H new ATOM 503 N PRO A 457 10.314 -6.730 1.675 1.00 0.00 N ATOM 504 CA PRO A 457 9.870 -7.949 2.352 1.00 0.00 C ATOM 505 C PRO A 457 8.814 -8.652 1.512 1.00 0.00 C ATOM 506 O PRO A 457 8.914 -9.839 1.206 1.00 0.00 O ATOM 507 CB PRO A 457 9.266 -7.443 3.674 1.00 0.00 C ATOM 508 CG PRO A 457 9.496 -5.964 3.697 1.00 0.00 C ATOM 509 CD PRO A 457 9.694 -5.542 2.272 1.00 0.00 C ATOM 0 HA PRO A 457 10.674 -8.667 2.512 1.00 0.00 H new ATOM 0 HB2 PRO A 457 8.202 -7.673 3.729 1.00 0.00 H new ATOM 0 HB3 PRO A 457 9.741 -7.924 4.529 1.00 0.00 H new ATOM 0 HG2 PRO A 457 8.646 -5.446 4.140 1.00 0.00 H new ATOM 0 HG3 PRO A 457 10.370 -5.717 4.300 1.00 0.00 H new ATOM 0 HD2 PRO A 457 8.750 -5.290 1.788 1.00 0.00 H new ATOM 0 HD3 PRO A 457 10.337 -4.665 2.193 1.00 0.00 H new ATOM 517 N ASP A 458 7.898 -7.837 1.022 1.00 0.00 N ATOM 518 CA ASP A 458 6.871 -8.249 0.084 1.00 0.00 C ATOM 519 C ASP A 458 6.356 -6.978 -0.576 1.00 0.00 C ATOM 520 O ASP A 458 5.152 -6.758 -0.717 1.00 0.00 O ATOM 521 CB ASP A 458 5.742 -8.985 0.813 1.00 0.00 C ATOM 522 CG ASP A 458 4.980 -9.947 -0.081 1.00 0.00 C ATOM 523 OD1 ASP A 458 4.333 -9.497 -1.048 1.00 0.00 O ATOM 524 OD2 ASP A 458 5.013 -11.166 0.190 1.00 0.00 O ATOM 0 H ASP A 458 7.847 -6.849 1.271 1.00 0.00 H new ATOM 0 HA ASP A 458 7.268 -8.939 -0.660 1.00 0.00 H new ATOM 0 HB2 ASP A 458 6.161 -9.536 1.655 1.00 0.00 H new ATOM 0 HB3 ASP A 458 5.047 -8.254 1.225 1.00 0.00 H new ATOM 529 N CYS A 459 7.305 -6.069 -0.798 1.00 0.00 N ATOM 530 CA CYS A 459 7.019 -4.712 -1.251 1.00 0.00 C ATOM 531 C CYS A 459 8.158 -4.212 -2.131 1.00 0.00 C ATOM 532 O CYS A 459 9.318 -4.530 -1.881 1.00 0.00 O ATOM 533 CB CYS A 459 6.884 -3.768 -0.049 1.00 0.00 C ATOM 534 SG CYS A 459 5.670 -4.289 1.208 1.00 0.00 S ATOM 0 H CYS A 459 8.299 -6.257 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 459 6.086 -4.726 -1.814 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.859 -3.670 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.606 -2.779 -0.413 1.00 0.00 H new ATOM 539 N LYS A 460 7.833 -3.416 -3.136 1.00 0.00 N ATOM 540 CA LYS A 460 8.839 -2.850 -4.021 1.00 0.00 C ATOM 541 C LYS A 460 8.895 -1.334 -3.870 1.00 0.00 C ATOM 542 O LYS A 460 7.861 -0.662 -3.868 1.00 0.00 O ATOM 543 CB LYS A 460 8.529 -3.198 -5.478 1.00 0.00 C ATOM 544 CG LYS A 460 8.394 -4.686 -5.748 1.00 0.00 C ATOM 545 CD LYS A 460 9.685 -5.434 -5.469 1.00 0.00 C ATOM 546 CE LYS A 460 9.564 -6.897 -5.861 1.00 0.00 C ATOM 547 NZ LYS A 460 9.298 -7.057 -7.316 1.00 0.00 N ATOM 0 H LYS A 460 6.875 -3.146 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 460 9.804 -3.275 -3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.603 -2.702 -5.769 1.00 0.00 H new ATOM 0 HB3 LYS A 460 9.319 -2.795 -6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.596 -5.096 -5.128 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.102 -4.841 -6.787 1.00 0.00 H new ATOM 0 HD2 LYS A 460 10.503 -4.972 -6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 460 9.932 -5.357 -4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 460 10.483 -7.421 -5.599 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.759 -7.361 -5.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 9.520 -8.031 -7.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 8.296 -6.859 -7.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 9.892 -6.393 -7.853 1.00 0.00 H new ATOM 561 N TRP A 461 10.101 -0.793 -3.815 1.00 0.00 N ATOM 562 CA TRP A 461 10.282 0.648 -3.791 1.00 0.00 C ATOM 563 C TRP A 461 10.177 1.191 -5.213 1.00 0.00 C ATOM 564 O TRP A 461 10.918 0.758 -6.101 1.00 0.00 O ATOM 565 CB TRP A 461 11.646 1.007 -3.191 1.00 0.00 C ATOM 566 CG TRP A 461 11.802 2.468 -2.897 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.680 3.335 -3.479 1.00 0.00 C ATOM 568 CD2 TRP A 461 11.064 3.227 -1.936 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.520 4.591 -2.946 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.538 4.551 -1.996 1.00 0.00 C ATOM 571 CE3 TRP A 461 10.047 2.921 -1.034 1.00 0.00 C ATOM 572 CZ2 TRP A 461 11.024 5.558 -1.186 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.543 3.923 -0.234 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.031 5.229 -0.314 1.00 0.00 C ATOM 0 H TRP A 461 10.968 -1.330 -3.786 1.00 0.00 H new ATOM 0 HA TRP A 461 9.506 1.096 -3.170 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.790 0.442 -2.270 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.431 0.697 -3.881 1.00 0.00 H new ATOM 0 HD1 TRP A 461 13.395 3.073 -4.245 1.00 0.00 H new ATOM 0 HE1 TRP A 461 13.049 5.420 -3.216 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.660 1.915 -0.963 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.400 6.569 -1.247 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.755 3.694 0.469 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.614 5.992 0.327 1.00 0.00 H new ATOM 585 N GLU A 462 9.202 2.055 -5.453 1.00 0.00 N ATOM 586 CA GLU A 462 8.957 2.560 -6.796 1.00 0.00 C ATOM 587 C GLU A 462 8.264 3.918 -6.744 1.00 0.00 C ATOM 588 O GLU A 462 7.299 4.102 -6.003 1.00 0.00 O ATOM 589 CB GLU A 462 8.102 1.554 -7.567 1.00 0.00 C ATOM 590 CG GLU A 462 7.722 2.006 -8.963 1.00 0.00 C ATOM 591 CD GLU A 462 6.847 1.002 -9.672 1.00 0.00 C ATOM 592 OE1 GLU A 462 7.327 -0.112 -9.964 1.00 0.00 O ATOM 593 OE2 GLU A 462 5.665 1.313 -9.927 1.00 0.00 O ATOM 0 H GLU A 462 8.571 2.420 -4.740 1.00 0.00 H new ATOM 0 HA GLU A 462 9.911 2.690 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 462 8.644 0.611 -7.637 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.192 1.357 -7.000 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.200 2.961 -8.904 1.00 0.00 H new ATOM 0 HG3 GLU A 462 8.627 2.173 -9.547 1.00 0.00 H new ATOM 600 N GLY A 463 8.768 4.861 -7.531 1.00 0.00 N ATOM 601 CA GLY A 463 8.196 6.198 -7.575 1.00 0.00 C ATOM 602 C GLY A 463 8.193 6.880 -6.222 1.00 0.00 C ATOM 603 O GLY A 463 7.248 7.596 -5.880 1.00 0.00 O ATOM 0 H GLY A 463 9.570 4.723 -8.146 1.00 0.00 H new ATOM 0 HA2 GLY A 463 8.760 6.806 -8.282 1.00 0.00 H new ATOM 0 HA3 GLY A 463 7.174 6.139 -7.949 1.00 0.00 H new ATOM 607 N GLY A 464 9.235 6.631 -5.438 1.00 0.00 N ATOM 608 CA GLY A 464 9.322 7.189 -4.105 1.00 0.00 C ATOM 609 C GLY A 464 8.195 6.704 -3.217 1.00 0.00 C ATOM 610 O GLY A 464 7.581 7.486 -2.492 1.00 0.00 O ATOM 0 H GLY A 464 10.027 6.047 -5.706 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.279 6.917 -3.659 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.296 8.277 -4.164 1.00 0.00 H new ATOM 614 N THR A 465 7.866 5.428 -3.348 1.00 0.00 N ATOM 615 CA THR A 465 6.745 4.840 -2.638 1.00 0.00 C ATOM 616 C THR A 465 6.915 3.330 -2.528 1.00 0.00 C ATOM 617 O THR A 465 7.257 2.661 -3.504 1.00 0.00 O ATOM 618 CB THR A 465 5.419 5.176 -3.348 1.00 0.00 C ATOM 619 OG1 THR A 465 5.068 6.543 -3.091 1.00 0.00 O ATOM 620 CG2 THR A 465 4.281 4.255 -2.920 1.00 0.00 C ATOM 0 H THR A 465 8.368 4.774 -3.948 1.00 0.00 H new ATOM 0 HA THR A 465 6.718 5.261 -1.633 1.00 0.00 H new ATOM 0 HB THR A 465 5.570 5.024 -4.417 1.00 0.00 H new ATOM 0 HG1 THR A 465 5.845 7.018 -2.729 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.369 4.533 -3.449 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.539 3.223 -3.159 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.121 4.349 -1.846 1.00 0.00 H new ATOM 628 N CYS A 466 6.686 2.801 -1.338 1.00 0.00 N ATOM 629 CA CYS A 466 6.772 1.370 -1.113 1.00 0.00 C ATOM 630 C CYS A 466 5.427 0.745 -1.448 1.00 0.00 C ATOM 631 O CYS A 466 4.397 1.186 -0.943 1.00 0.00 O ATOM 632 CB CYS A 466 7.156 1.098 0.343 1.00 0.00 C ATOM 633 SG CYS A 466 7.714 -0.605 0.688 1.00 0.00 S ATOM 0 H CYS A 466 6.438 3.344 -0.511 1.00 0.00 H new ATOM 0 HA CYS A 466 7.539 0.930 -1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.949 1.789 0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.297 1.318 0.977 1.00 0.00 H new ATOM 638 N LYS A 467 5.414 -0.158 -2.415 1.00 0.00 N ATOM 639 CA LYS A 467 4.163 -0.714 -2.916 1.00 0.00 C ATOM 640 C LYS A 467 4.401 -2.057 -3.587 1.00 0.00 C ATOM 641 O LYS A 467 5.524 -2.369 -3.976 1.00 0.00 O ATOM 642 CB LYS A 467 3.474 0.267 -3.882 1.00 0.00 C ATOM 643 CG LYS A 467 4.426 1.202 -4.623 1.00 0.00 C ATOM 644 CD LYS A 467 5.231 0.479 -5.686 1.00 0.00 C ATOM 645 CE LYS A 467 4.371 0.128 -6.883 1.00 0.00 C ATOM 646 NZ LYS A 467 4.046 1.319 -7.715 1.00 0.00 N ATOM 0 H LYS A 467 6.252 -0.522 -2.869 1.00 0.00 H new ATOM 0 HA LYS A 467 3.499 -0.872 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.904 -0.305 -4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.759 0.868 -3.320 1.00 0.00 H new ATOM 0 HG2 LYS A 467 3.854 2.006 -5.087 1.00 0.00 H new ATOM 0 HG3 LYS A 467 5.106 1.666 -3.908 1.00 0.00 H new ATOM 0 HD2 LYS A 467 6.063 1.107 -6.005 1.00 0.00 H new ATOM 0 HD3 LYS A 467 5.660 -0.430 -5.265 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.889 -0.610 -7.496 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.446 -0.336 -6.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 3.014 1.406 -7.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 4.426 2.174 -7.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 4.470 1.210 -8.658 1.00 0.00 H new ATOM 660 N ASP A 468 3.367 -2.882 -3.623 1.00 0.00 N ATOM 661 CA ASP A 468 3.474 -4.232 -4.169 1.00 0.00 C ATOM 662 C ASP A 468 3.769 -4.200 -5.666 1.00 0.00 C ATOM 663 O ASP A 468 4.141 -5.258 -6.219 1.00 0.00 O ATOM 664 CB ASP A 468 2.185 -5.017 -3.919 1.00 0.00 C ATOM 665 CG ASP A 468 1.038 -4.562 -4.800 1.00 0.00 C ATOM 666 OD1 ASP A 468 0.599 -3.399 -4.667 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.569 -5.363 -5.637 1.00 0.00 O ATOM 668 OXT ASP A 468 3.622 -3.126 -6.288 1.00 0.00 O ATOM 0 H ASP A 468 2.437 -2.642 -3.279 1.00 0.00 H new ATOM 0 HA ASP A 468 4.302 -4.727 -3.661 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.371 -6.077 -4.092 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.898 -4.911 -2.873 1.00 0.00 H new