USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 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+ -153:sc= -0.14 (180deg=-0.684) USER MOD Single : A 449 LYS NZ :NH3+ -133:sc= -0.0552 (180deg=-0.374) USER MOD Single : A 452 LYS NZ :NH3+ 172:sc=-0.00125 (180deg=-0.0753) 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+ 171:sc= 1.27 (180deg=0.981) USER MOD Single : A 465 THR OG1 : rot 180:sc= -0.0143 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.591 -1.633 2.986 1.00 0.00 N ATOM 344 CA CYS A 446 3.758 -1.105 2.305 1.00 0.00 C ATOM 345 C CYS A 446 3.558 0.371 2.012 1.00 0.00 C ATOM 346 O CYS A 446 4.450 1.191 2.215 1.00 0.00 O ATOM 347 CB CYS A 446 3.988 -1.855 0.992 1.00 0.00 C ATOM 348 SG CYS A 446 4.100 -3.663 1.162 1.00 0.00 S ATOM 0 HA CYS A 446 4.628 -1.236 2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.175 -1.617 0.306 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.908 -1.488 0.536 1.00 0.00 H new ATOM 353 N LYS A 447 2.370 0.688 1.517 1.00 0.00 N ATOM 354 CA LYS A 447 2.021 2.050 1.157 1.00 0.00 C ATOM 355 C LYS A 447 2.097 2.962 2.374 1.00 0.00 C ATOM 356 O LYS A 447 1.413 2.734 3.370 1.00 0.00 O ATOM 357 CB LYS A 447 0.611 2.065 0.568 1.00 0.00 C ATOM 358 CG LYS A 447 0.266 3.332 -0.191 1.00 0.00 C ATOM 359 CD LYS A 447 1.247 3.589 -1.320 1.00 0.00 C ATOM 360 CE LYS A 447 0.596 4.362 -2.449 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.480 3.569 -3.100 1.00 0.00 N ATOM 0 H LYS A 447 1.626 0.010 1.355 1.00 0.00 H new ATOM 0 HA LYS A 447 2.729 2.419 0.415 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.500 1.212 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.109 1.931 1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -0.743 3.252 -0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.268 4.180 0.494 1.00 0.00 H new ATOM 0 HD2 LYS A 447 2.103 4.147 -0.941 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.627 2.640 -1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 447 0.181 5.293 -2.063 1.00 0.00 H new ATOM 0 HE3 LYS A 447 1.349 4.632 -3.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.590 3.877 -4.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -0.229 2.560 -3.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.375 3.714 -2.591 1.00 0.00 H new ATOM 375 N GLY A 448 2.977 3.951 2.314 1.00 0.00 N ATOM 376 CA GLY A 448 3.159 4.839 3.443 1.00 0.00 C ATOM 377 C GLY A 448 4.554 4.744 4.025 1.00 0.00 C ATOM 378 O GLY A 448 5.036 5.687 4.657 1.00 0.00 O ATOM 0 H GLY A 448 3.566 4.154 1.506 1.00 0.00 H new ATOM 0 HA2 GLY A 448 2.966 5.865 3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.428 4.598 4.215 1.00 0.00 H new ATOM 382 N LYS A 449 5.192 3.595 3.838 1.00 0.00 N ATOM 383 CA LYS A 449 6.536 3.368 4.357 1.00 0.00 C ATOM 384 C LYS A 449 7.567 4.209 3.624 1.00 0.00 C ATOM 385 O LYS A 449 7.523 4.328 2.398 1.00 0.00 O ATOM 386 CB LYS A 449 6.927 1.897 4.229 1.00 0.00 C ATOM 387 CG LYS A 449 6.122 0.967 5.109 1.00 0.00 C ATOM 388 CD LYS A 449 6.642 -0.451 5.000 1.00 0.00 C ATOM 389 CE LYS A 449 5.930 -1.381 5.961 1.00 0.00 C ATOM 390 NZ LYS A 449 6.125 -0.974 7.377 1.00 0.00 N ATOM 0 H LYS A 449 4.799 2.803 3.329 1.00 0.00 H new ATOM 0 HA LYS A 449 6.521 3.657 5.408 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.809 1.590 3.190 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.983 1.790 4.475 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.175 1.301 6.145 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.072 0.999 4.817 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.510 -0.810 3.979 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.712 -0.464 5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 449 4.865 -1.394 5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.298 -2.397 5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 6.383 -1.806 7.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.886 -0.267 7.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 5.243 -0.564 7.745 1.00 0.00 H new ATOM 404 N GLY A 450 8.564 4.672 4.365 1.00 0.00 N ATOM 405 CA GLY A 450 9.698 5.323 3.754 1.00 0.00 C ATOM 406 C GLY A 450 10.642 4.304 3.152 1.00 0.00 C ATOM 407 O GLY A 450 10.416 3.097 3.284 1.00 0.00 O ATOM 0 H GLY A 450 8.605 4.606 5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.355 6.010 2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.226 5.919 4.499 1.00 0.00 H new ATOM 411 N GLU A 451 11.687 4.775 2.489 1.00 0.00 N ATOM 412 CA GLU A 451 12.650 3.888 1.843 1.00 0.00 C ATOM 413 C GLU A 451 13.247 2.899 2.841 1.00 0.00 C ATOM 414 O GLU A 451 13.360 1.706 2.549 1.00 0.00 O ATOM 415 CB GLU A 451 13.759 4.706 1.185 1.00 0.00 C ATOM 416 CG GLU A 451 14.904 3.866 0.640 1.00 0.00 C ATOM 417 CD GLU A 451 16.028 4.709 0.077 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.811 5.393 -0.944 1.00 0.00 O ATOM 419 OE2 GLU A 451 17.130 4.703 0.662 1.00 0.00 O ATOM 0 H GLU A 451 11.893 5.768 2.382 1.00 0.00 H new ATOM 0 HA GLU A 451 12.123 3.318 1.078 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.331 5.291 0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.155 5.414 1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.294 3.231 1.435 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.526 3.205 -0.139 1.00 0.00 H new ATOM 426 N LYS A 452 13.615 3.396 4.016 1.00 0.00 N ATOM 427 CA LYS A 452 14.202 2.552 5.051 1.00 0.00 C ATOM 428 C LYS A 452 13.198 1.512 5.548 1.00 0.00 C ATOM 429 O LYS A 452 13.554 0.362 5.798 1.00 0.00 O ATOM 430 CB LYS A 452 14.711 3.399 6.227 1.00 0.00 C ATOM 431 CG LYS A 452 13.638 4.240 6.903 1.00 0.00 C ATOM 432 CD LYS A 452 14.166 4.921 8.155 1.00 0.00 C ATOM 433 CE LYS A 452 15.299 5.887 7.836 1.00 0.00 C ATOM 434 NZ LYS A 452 14.835 7.047 7.031 1.00 0.00 N ATOM 0 H LYS A 452 13.518 4.377 4.276 1.00 0.00 H new ATOM 0 HA LYS A 452 15.049 2.029 4.607 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.159 2.738 6.969 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.502 4.059 5.869 1.00 0.00 H new ATOM 0 HG2 LYS A 452 13.272 4.993 6.205 1.00 0.00 H new ATOM 0 HG3 LYS A 452 12.789 3.607 7.163 1.00 0.00 H new ATOM 0 HD2 LYS A 452 13.355 5.460 8.645 1.00 0.00 H new ATOM 0 HD3 LYS A 452 14.518 4.167 8.858 1.00 0.00 H new ATOM 0 HE2 LYS A 452 15.742 6.245 8.765 1.00 0.00 H new ATOM 0 HE3 LYS A 452 16.083 5.359 7.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 15.603 7.744 6.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 14.562 6.723 6.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 14.015 7.487 7.496 1.00 0.00 H new ATOM 448 N ASP A 453 11.949 1.929 5.709 1.00 0.00 N ATOM 449 CA ASP A 453 10.904 1.047 6.217 1.00 0.00 C ATOM 450 C ASP A 453 10.567 -0.025 5.201 1.00 0.00 C ATOM 451 O ASP A 453 10.347 -1.184 5.556 1.00 0.00 O ATOM 452 CB ASP A 453 9.639 1.840 6.540 1.00 0.00 C ATOM 453 CG ASP A 453 9.888 2.984 7.493 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.390 2.739 8.609 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.584 4.136 7.127 1.00 0.00 O ATOM 0 H ASP A 453 11.633 2.875 5.495 1.00 0.00 H new ATOM 0 HA ASP A 453 11.280 0.578 7.126 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.215 2.231 5.615 1.00 0.00 H new ATOM 0 HB3 ASP A 453 8.897 1.169 6.972 1.00 0.00 H new ATOM 460 N CYS A 454 10.456 0.395 3.949 1.00 0.00 N ATOM 461 CA CYS A 454 10.067 -0.490 2.864 1.00 0.00 C ATOM 462 C CYS A 454 11.071 -1.626 2.708 1.00 0.00 C ATOM 463 O CYS A 454 12.191 -1.416 2.236 1.00 0.00 O ATOM 464 CB CYS A 454 9.977 0.298 1.551 1.00 0.00 C ATOM 465 SG CYS A 454 9.041 -0.548 0.234 1.00 0.00 S ATOM 0 H CYS A 454 10.633 1.357 3.659 1.00 0.00 H new ATOM 0 HA CYS A 454 9.092 -0.914 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.510 1.263 1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.986 0.500 1.192 1.00 0.00 H new ATOM 470 N LYS A 455 10.640 -2.836 3.031 1.00 0.00 N ATOM 471 CA LYS A 455 11.462 -4.013 2.808 1.00 0.00 C ATOM 472 C LYS A 455 11.305 -4.457 1.364 1.00 0.00 C ATOM 473 O LYS A 455 10.185 -4.607 0.888 1.00 0.00 O ATOM 474 CB LYS A 455 11.057 -5.154 3.747 1.00 0.00 C ATOM 475 CG LYS A 455 11.137 -4.803 5.223 1.00 0.00 C ATOM 476 CD LYS A 455 10.772 -5.996 6.089 1.00 0.00 C ATOM 477 CE LYS A 455 10.778 -5.642 7.569 1.00 0.00 C ATOM 478 NZ LYS A 455 10.452 -6.817 8.421 1.00 0.00 N ATOM 0 H LYS A 455 9.729 -3.027 3.447 1.00 0.00 H new ATOM 0 HA LYS A 455 12.502 -3.760 3.013 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.037 -5.458 3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.699 -6.014 3.554 1.00 0.00 H new ATOM 0 HG2 LYS A 455 12.145 -4.468 5.466 1.00 0.00 H new ATOM 0 HG3 LYS A 455 10.464 -3.973 5.440 1.00 0.00 H new ATOM 0 HD2 LYS A 455 9.785 -6.362 5.807 1.00 0.00 H new ATOM 0 HD3 LYS A 455 11.477 -6.807 5.906 1.00 0.00 H new ATOM 0 HE2 LYS A 455 11.758 -5.254 7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 455 10.056 -4.847 7.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 10.466 -6.535 9.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 9.506 -7.172 8.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 11.155 -7.566 8.263 1.00 0.00 H new ATOM 492 N SER A 456 12.414 -4.618 0.663 1.00 0.00 N ATOM 493 CA SER A 456 12.378 -4.994 -0.749 1.00 0.00 C ATOM 494 C SER A 456 11.712 -6.359 -0.979 1.00 0.00 C ATOM 495 O SER A 456 10.811 -6.463 -1.813 1.00 0.00 O ATOM 496 CB SER A 456 13.788 -4.965 -1.344 1.00 0.00 C ATOM 497 OG SER A 456 14.311 -3.646 -1.324 1.00 0.00 O ATOM 0 H SER A 456 13.352 -4.495 1.044 1.00 0.00 H new ATOM 0 HA SER A 456 11.762 -4.257 -1.264 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.441 -5.630 -0.778 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.764 -5.337 -2.368 1.00 0.00 H new ATOM 0 HG SER A 456 15.213 -3.646 -1.706 1.00 0.00 H new ATOM 503 N PRO A 457 12.094 -7.421 -0.232 1.00 0.00 N ATOM 504 CA PRO A 457 11.459 -8.738 -0.377 1.00 0.00 C ATOM 505 C PRO A 457 9.955 -8.678 -0.121 1.00 0.00 C ATOM 506 O PRO A 457 9.192 -9.496 -0.628 1.00 0.00 O ATOM 507 CB PRO A 457 12.146 -9.601 0.689 1.00 0.00 C ATOM 508 CG PRO A 457 12.757 -8.630 1.640 1.00 0.00 C ATOM 509 CD PRO A 457 13.131 -7.436 0.817 1.00 0.00 C ATOM 0 HA PRO A 457 11.569 -9.130 -1.388 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.429 -10.249 1.193 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.903 -10.248 0.245 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.054 -8.358 2.427 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.632 -9.058 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.122 -6.520 1.407 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.131 -7.533 0.395 1.00 0.00 H new ATOM 517 N ASP A 458 9.553 -7.723 0.710 1.00 0.00 N ATOM 518 CA ASP A 458 8.159 -7.555 1.088 1.00 0.00 C ATOM 519 C ASP A 458 7.400 -6.677 0.097 1.00 0.00 C ATOM 520 O ASP A 458 6.239 -6.942 -0.211 1.00 0.00 O ATOM 521 CB ASP A 458 8.073 -6.929 2.479 1.00 0.00 C ATOM 522 CG ASP A 458 8.160 -7.949 3.595 1.00 0.00 C ATOM 523 OD1 ASP A 458 9.132 -8.729 3.627 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.263 -7.958 4.463 1.00 0.00 O ATOM 0 H ASP A 458 10.184 -7.046 1.139 1.00 0.00 H new ATOM 0 HA ASP A 458 7.699 -8.543 1.087 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.878 -6.203 2.595 1.00 0.00 H new ATOM 0 HB3 ASP A 458 7.135 -6.382 2.567 1.00 0.00 H new ATOM 529 N CYS A 459 8.010 -5.558 -0.281 1.00 0.00 N ATOM 530 CA CYS A 459 7.334 -4.554 -1.090 1.00 0.00 C ATOM 531 C CYS A 459 8.285 -3.969 -2.131 1.00 0.00 C ATOM 532 O CYS A 459 9.486 -3.843 -1.889 1.00 0.00 O ATOM 533 CB CYS A 459 6.813 -3.429 -0.195 1.00 0.00 C ATOM 534 SG CYS A 459 6.087 -3.986 1.388 1.00 0.00 S ATOM 0 H CYS A 459 8.973 -5.325 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 459 6.500 -5.033 -1.603 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.633 -2.744 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.061 -2.864 -0.745 1.00 0.00 H new ATOM 539 N LYS A 460 7.746 -3.620 -3.287 1.00 0.00 N ATOM 540 CA LYS A 460 8.549 -3.064 -4.365 1.00 0.00 C ATOM 541 C LYS A 460 8.638 -1.542 -4.236 1.00 0.00 C ATOM 542 O LYS A 460 7.636 -0.838 -4.378 1.00 0.00 O ATOM 543 CB LYS A 460 7.927 -3.451 -5.709 1.00 0.00 C ATOM 544 CG LYS A 460 8.833 -3.253 -6.913 1.00 0.00 C ATOM 545 CD LYS A 460 10.041 -4.176 -6.874 1.00 0.00 C ATOM 546 CE LYS A 460 10.690 -4.304 -8.247 1.00 0.00 C ATOM 547 NZ LYS A 460 11.070 -2.988 -8.822 1.00 0.00 N ATOM 0 H LYS A 460 6.754 -3.712 -3.504 1.00 0.00 H new ATOM 0 HA LYS A 460 9.560 -3.468 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.627 -4.498 -5.666 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.019 -2.865 -5.855 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.267 -3.435 -7.827 1.00 0.00 H new ATOM 0 HG3 LYS A 460 9.169 -2.217 -6.947 1.00 0.00 H new ATOM 0 HD2 LYS A 460 10.770 -3.793 -6.160 1.00 0.00 H new ATOM 0 HD3 LYS A 460 9.736 -5.161 -6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 460 11.577 -4.932 -8.169 1.00 0.00 H new ATOM 0 HE3 LYS A 460 10.001 -4.808 -8.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 11.640 -3.135 -9.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 10.211 -2.454 -9.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 11.625 -2.452 -8.125 1.00 0.00 H new ATOM 561 N TRP A 461 9.834 -1.043 -3.951 1.00 0.00 N ATOM 562 CA TRP A 461 10.057 0.392 -3.824 1.00 0.00 C ATOM 563 C TRP A 461 10.288 1.003 -5.201 1.00 0.00 C ATOM 564 O TRP A 461 11.339 0.792 -5.812 1.00 0.00 O ATOM 565 CB TRP A 461 11.271 0.655 -2.925 1.00 0.00 C ATOM 566 CG TRP A 461 11.537 2.108 -2.672 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.510 2.872 -3.245 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.841 2.963 -1.763 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.451 4.154 -2.755 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.434 4.234 -1.843 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.769 2.779 -0.894 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.989 5.310 -1.082 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.330 3.847 -0.142 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.939 5.100 -0.241 1.00 0.00 C ATOM 0 H TRP A 461 10.667 -1.613 -3.803 1.00 0.00 H new ATOM 0 HA TRP A 461 9.177 0.851 -3.374 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.119 0.152 -1.970 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.154 0.209 -3.383 1.00 0.00 H new ATOM 0 HD1 TRP A 461 13.223 2.521 -3.977 1.00 0.00 H new ATOM 0 HE1 TRP A 461 13.065 4.921 -3.027 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.289 1.815 -0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.460 6.279 -1.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.500 3.713 0.536 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.570 5.918 0.361 1.00 0.00 H new ATOM 585 N GLU A 462 9.308 1.735 -5.706 1.00 0.00 N ATOM 586 CA GLU A 462 9.424 2.325 -7.035 1.00 0.00 C ATOM 587 C GLU A 462 8.886 3.746 -7.053 1.00 0.00 C ATOM 588 O GLU A 462 7.772 4.005 -6.590 1.00 0.00 O ATOM 589 CB GLU A 462 8.672 1.488 -8.073 1.00 0.00 C ATOM 590 CG GLU A 462 9.062 0.020 -8.094 1.00 0.00 C ATOM 591 CD GLU A 462 8.388 -0.751 -9.211 1.00 0.00 C ATOM 592 OE1 GLU A 462 7.158 -0.629 -9.372 1.00 0.00 O ATOM 593 OE2 GLU A 462 9.083 -1.510 -9.915 1.00 0.00 O ATOM 0 H GLU A 462 8.431 1.935 -5.224 1.00 0.00 H new ATOM 0 HA GLU A 462 10.484 2.343 -7.289 1.00 0.00 H new ATOM 0 HB2 GLU A 462 7.602 1.565 -7.879 1.00 0.00 H new ATOM 0 HB3 GLU A 462 8.848 1.913 -9.061 1.00 0.00 H new ATOM 0 HG2 GLU A 462 10.143 -0.062 -8.203 1.00 0.00 H new ATOM 0 HG3 GLU A 462 8.803 -0.434 -7.138 1.00 0.00 H new ATOM 600 N GLY A 463 9.665 4.649 -7.637 1.00 0.00 N ATOM 601 CA GLY A 463 9.255 6.031 -7.775 1.00 0.00 C ATOM 602 C GLY A 463 9.018 6.708 -6.445 1.00 0.00 C ATOM 603 O GLY A 463 8.053 7.456 -6.291 1.00 0.00 O ATOM 0 H GLY A 463 10.587 4.442 -8.022 1.00 0.00 H new ATOM 0 HA2 GLY A 463 10.020 6.579 -8.325 1.00 0.00 H new ATOM 0 HA3 GLY A 463 8.342 6.077 -8.368 1.00 0.00 H new ATOM 607 N GLY A 464 9.897 6.438 -5.488 1.00 0.00 N ATOM 608 CA GLY A 464 9.779 7.027 -4.168 1.00 0.00 C ATOM 609 C GLY A 464 8.490 6.644 -3.475 1.00 0.00 C ATOM 610 O GLY A 464 7.878 7.462 -2.785 1.00 0.00 O ATOM 0 H GLY A 464 10.697 5.816 -5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.624 6.711 -3.556 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.834 8.112 -4.252 1.00 0.00 H new ATOM 614 N THR A 465 8.050 5.416 -3.685 1.00 0.00 N ATOM 615 CA THR A 465 6.807 4.942 -3.114 1.00 0.00 C ATOM 616 C THR A 465 6.875 3.442 -2.858 1.00 0.00 C ATOM 617 O THR A 465 7.249 2.666 -3.743 1.00 0.00 O ATOM 618 CB THR A 465 5.627 5.247 -4.047 1.00 0.00 C ATOM 619 OG1 THR A 465 5.546 6.657 -4.301 1.00 0.00 O ATOM 620 CG2 THR A 465 4.319 4.757 -3.452 1.00 0.00 C ATOM 0 H THR A 465 8.542 4.726 -4.252 1.00 0.00 H new ATOM 0 HA THR A 465 6.655 5.462 -2.168 1.00 0.00 H new ATOM 0 HB THR A 465 5.797 4.721 -4.986 1.00 0.00 H new ATOM 0 HG1 THR A 465 4.791 6.839 -4.898 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.500 4.986 -4.134 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.371 3.679 -3.297 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.145 5.253 -2.497 1.00 0.00 H new ATOM 628 N CYS A 466 6.527 3.042 -1.645 1.00 0.00 N ATOM 629 CA CYS A 466 6.510 1.639 -1.276 1.00 0.00 C ATOM 630 C CYS A 466 5.156 1.048 -1.630 1.00 0.00 C ATOM 631 O CYS A 466 4.123 1.636 -1.311 1.00 0.00 O ATOM 632 CB CYS A 466 6.787 1.480 0.219 1.00 0.00 C ATOM 633 SG CYS A 466 7.104 -0.233 0.749 1.00 0.00 S ATOM 0 H CYS A 466 6.251 3.676 -0.896 1.00 0.00 H new ATOM 0 HA CYS A 466 7.290 1.110 -1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.648 2.094 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.935 1.868 0.777 1.00 0.00 H new ATOM 638 N LYS A 467 5.152 -0.040 -2.385 1.00 0.00 N ATOM 639 CA LYS A 467 3.900 -0.596 -2.867 1.00 0.00 C ATOM 640 C LYS A 467 3.985 -2.099 -3.081 1.00 0.00 C ATOM 641 O LYS A 467 4.987 -2.626 -3.572 1.00 0.00 O ATOM 642 CB LYS A 467 3.477 0.101 -4.160 1.00 0.00 C ATOM 643 CG LYS A 467 4.561 0.156 -5.221 1.00 0.00 C ATOM 644 CD LYS A 467 4.065 0.852 -6.475 1.00 0.00 C ATOM 645 CE LYS A 467 5.173 1.006 -7.500 1.00 0.00 C ATOM 646 NZ LYS A 467 4.677 1.573 -8.780 1.00 0.00 N ATOM 0 H LYS A 467 5.988 -0.548 -2.673 1.00 0.00 H new ATOM 0 HA LYS A 467 3.147 -0.420 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.609 -0.415 -4.570 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.162 1.118 -3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.431 0.683 -4.829 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.885 -0.855 -5.467 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.244 0.281 -6.908 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.669 1.834 -6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 467 5.952 1.652 -7.096 1.00 0.00 H new ATOM 0 HE3 LYS A 467 5.630 0.034 -7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.467 1.661 -9.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.952 0.944 -9.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 4.264 2.512 -8.607 1.00 0.00 H new ATOM 660 N ASP A 468 2.892 -2.765 -2.758 1.00 0.00 N ATOM 661 CA ASP A 468 2.756 -4.195 -2.978 1.00 0.00 C ATOM 662 C ASP A 468 2.165 -4.441 -4.357 1.00 0.00 C ATOM 663 O ASP A 468 2.732 -5.245 -5.124 1.00 0.00 O ATOM 664 CB ASP A 468 1.859 -4.807 -1.899 1.00 0.00 C ATOM 665 CG ASP A 468 1.509 -6.255 -2.177 1.00 0.00 C ATOM 666 OD1 ASP A 468 2.434 -7.088 -2.282 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.302 -6.570 -2.263 1.00 0.00 O ATOM 668 OXT ASP A 468 1.146 -3.795 -4.683 1.00 0.00 O ATOM 0 H ASP A 468 2.072 -2.330 -2.335 1.00 0.00 H new ATOM 0 HA ASP A 468 3.738 -4.666 -2.921 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.361 -4.738 -0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.941 -4.224 -1.823 1.00 0.00 H new