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+ 160:sc= -0.0614 (180deg=-0.357) USER MOD Single : A 449 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 452 LYS NZ :NH3+ 163:sc= -0.0874 (180deg=-0.468) USER MOD Single : A 455 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 456 SER OG : rot 155:sc= 0.349 USER MOD Single : A 460 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ 168:sc=-0.00777 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.718 -1.894 3.321 1.00 0.00 N ATOM 344 CA CYS A 446 3.994 -1.367 2.867 1.00 0.00 C ATOM 345 C CYS A 446 3.833 0.070 2.377 1.00 0.00 C ATOM 346 O CYS A 446 4.653 0.936 2.683 1.00 0.00 O ATOM 347 CB CYS A 446 4.570 -2.240 1.751 1.00 0.00 C ATOM 348 SG CYS A 446 5.156 -3.869 2.314 1.00 0.00 S ATOM 0 HA CYS A 446 4.686 -1.376 3.709 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.807 -2.384 0.986 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.398 -1.710 1.280 1.00 0.00 H new ATOM 353 N LYS A 447 2.777 0.302 1.600 1.00 0.00 N ATOM 354 CA LYS A 447 2.499 1.617 1.031 1.00 0.00 C ATOM 355 C LYS A 447 2.488 2.683 2.125 1.00 0.00 C ATOM 356 O LYS A 447 1.803 2.540 3.140 1.00 0.00 O ATOM 357 CB LYS A 447 1.151 1.577 0.291 1.00 0.00 C ATOM 358 CG LYS A 447 0.876 2.764 -0.630 1.00 0.00 C ATOM 359 CD LYS A 447 0.374 3.985 0.128 1.00 0.00 C ATOM 360 CE LYS A 447 -0.233 5.016 -0.814 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.487 4.520 -1.450 1.00 0.00 N ATOM 0 H LYS A 447 2.094 -0.413 1.349 1.00 0.00 H new ATOM 0 HA LYS A 447 3.285 1.877 0.322 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.107 0.662 -0.300 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.351 1.519 1.030 1.00 0.00 H new ATOM 0 HG2 LYS A 447 1.789 3.023 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.138 2.476 -1.378 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -0.371 3.678 0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.198 4.436 0.680 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.444 5.932 -0.262 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.491 5.270 -1.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -2.041 5.327 -1.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -1.249 3.893 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -2.047 3.994 -0.749 1.00 0.00 H new ATOM 375 N GLY A 448 3.264 3.735 1.919 1.00 0.00 N ATOM 376 CA GLY A 448 3.351 4.795 2.900 1.00 0.00 C ATOM 377 C GLY A 448 4.685 4.816 3.618 1.00 0.00 C ATOM 378 O GLY A 448 5.130 5.868 4.079 1.00 0.00 O ATOM 0 H GLY A 448 3.837 3.874 1.087 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.192 5.755 2.408 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.551 4.675 3.631 1.00 0.00 H new ATOM 382 N LYS A 449 5.318 3.656 3.738 1.00 0.00 N ATOM 383 CA LYS A 449 6.595 3.554 4.430 1.00 0.00 C ATOM 384 C LYS A 449 7.714 4.173 3.609 1.00 0.00 C ATOM 385 O LYS A 449 7.722 4.067 2.382 1.00 0.00 O ATOM 386 CB LYS A 449 6.929 2.094 4.748 1.00 0.00 C ATOM 387 CG LYS A 449 5.962 1.456 5.729 1.00 0.00 C ATOM 388 CD LYS A 449 6.487 0.140 6.289 1.00 0.00 C ATOM 389 CE LYS A 449 6.580 -0.950 5.230 1.00 0.00 C ATOM 390 NZ LYS A 449 6.968 -2.260 5.820 1.00 0.00 N ATOM 0 H LYS A 449 4.968 2.774 3.365 1.00 0.00 H new ATOM 0 HA LYS A 449 6.505 4.106 5.366 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.929 1.519 3.822 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.938 2.040 5.156 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.773 2.147 6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.007 1.282 5.233 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.472 0.302 6.726 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.833 -0.195 7.094 1.00 0.00 H new ATOM 0 HE2 LYS A 449 5.619 -1.049 4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.310 -0.661 4.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.021 -2.977 5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 7.896 -2.172 6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 6.258 -2.548 6.524 1.00 0.00 H new ATOM 404 N GLY A 450 8.666 4.793 4.295 1.00 0.00 N ATOM 405 CA GLY A 450 9.831 5.347 3.628 1.00 0.00 C ATOM 406 C GLY A 450 10.738 4.252 3.103 1.00 0.00 C ATOM 407 O GLY A 450 10.472 3.076 3.329 1.00 0.00 O ATOM 0 H GLY A 450 8.652 4.923 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.512 5.984 2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.384 5.979 4.323 1.00 0.00 H new ATOM 411 N GLU A 451 11.791 4.624 2.387 1.00 0.00 N ATOM 412 CA GLU A 451 12.695 3.644 1.785 1.00 0.00 C ATOM 413 C GLU A 451 13.311 2.727 2.843 1.00 0.00 C ATOM 414 O GLU A 451 13.498 1.533 2.607 1.00 0.00 O ATOM 415 CB GLU A 451 13.795 4.353 0.999 1.00 0.00 C ATOM 416 CG GLU A 451 14.737 3.406 0.276 1.00 0.00 C ATOM 417 CD GLU A 451 15.921 4.120 -0.336 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.712 4.724 0.418 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.077 4.072 -1.572 1.00 0.00 O ATOM 0 H GLU A 451 12.043 5.596 2.207 1.00 0.00 H new ATOM 0 HA GLU A 451 12.110 3.025 1.104 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.336 5.021 0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.373 4.976 1.682 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.095 2.651 0.976 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.189 2.882 -0.507 1.00 0.00 H new ATOM 426 N LYS A 452 13.615 3.291 4.004 1.00 0.00 N ATOM 427 CA LYS A 452 14.215 2.528 5.094 1.00 0.00 C ATOM 428 C LYS A 452 13.227 1.518 5.671 1.00 0.00 C ATOM 429 O LYS A 452 13.590 0.376 5.958 1.00 0.00 O ATOM 430 CB LYS A 452 14.709 3.473 6.189 1.00 0.00 C ATOM 431 CG LYS A 452 15.814 4.401 5.722 1.00 0.00 C ATOM 432 CD LYS A 452 16.152 5.450 6.766 1.00 0.00 C ATOM 433 CE LYS A 452 17.248 6.379 6.273 1.00 0.00 C ATOM 434 NZ LYS A 452 16.903 6.994 4.963 1.00 0.00 N ATOM 0 H LYS A 452 13.456 4.276 4.217 1.00 0.00 H new ATOM 0 HA LYS A 452 15.064 1.975 4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 452 13.871 4.069 6.551 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.070 2.885 7.033 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.705 3.817 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.509 4.893 4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.260 6.029 7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.472 4.962 7.687 1.00 0.00 H new ATOM 0 HE2 LYS A 452 17.418 7.164 7.010 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.181 5.823 6.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 17.513 7.819 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 17.047 6.298 4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 15.908 7.295 4.972 1.00 0.00 H new ATOM 448 N ASP A 453 11.979 1.938 5.831 1.00 0.00 N ATOM 449 CA ASP A 453 10.936 1.057 6.351 1.00 0.00 C ATOM 450 C ASP A 453 10.483 0.073 5.279 1.00 0.00 C ATOM 451 O ASP A 453 10.168 -1.076 5.572 1.00 0.00 O ATOM 452 CB ASP A 453 9.738 1.859 6.863 1.00 0.00 C ATOM 453 CG ASP A 453 10.018 2.567 8.174 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.926 3.423 8.212 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.312 2.291 9.165 1.00 0.00 O ATOM 0 H ASP A 453 11.662 2.882 5.609 1.00 0.00 H new ATOM 0 HA ASP A 453 11.359 0.501 7.188 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.453 2.596 6.112 1.00 0.00 H new ATOM 0 HB3 ASP A 453 8.888 1.190 6.992 1.00 0.00 H new ATOM 460 N CYS A 454 10.432 0.547 4.041 1.00 0.00 N ATOM 461 CA CYS A 454 10.028 -0.269 2.907 1.00 0.00 C ATOM 462 C CYS A 454 11.172 -1.190 2.480 1.00 0.00 C ATOM 463 O CYS A 454 12.031 -1.545 3.289 1.00 0.00 O ATOM 464 CB CYS A 454 9.586 0.643 1.748 1.00 0.00 C ATOM 465 SG CYS A 454 8.826 -0.225 0.330 1.00 0.00 S ATOM 0 H CYS A 454 10.670 1.508 3.796 1.00 0.00 H new ATOM 0 HA CYS A 454 9.185 -0.898 3.195 1.00 0.00 H new ATOM 0 HB2 CYS A 454 8.874 1.374 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.453 1.199 1.392 1.00 0.00 H new ATOM 470 N LYS A 455 11.124 -1.634 1.234 1.00 0.00 N ATOM 471 CA LYS A 455 12.077 -2.597 0.697 1.00 0.00 C ATOM 472 C LYS A 455 12.007 -3.901 1.458 1.00 0.00 C ATOM 473 O LYS A 455 13.022 -4.479 1.854 1.00 0.00 O ATOM 474 CB LYS A 455 13.509 -2.066 0.697 1.00 0.00 C ATOM 475 CG LYS A 455 13.795 -1.064 -0.411 1.00 0.00 C ATOM 476 CD LYS A 455 13.736 -1.723 -1.783 1.00 0.00 C ATOM 477 CE LYS A 455 14.797 -2.806 -1.928 1.00 0.00 C ATOM 478 NZ LYS A 455 14.645 -3.577 -3.190 1.00 0.00 N ATOM 0 H LYS A 455 10.418 -1.335 0.561 1.00 0.00 H new ATOM 0 HA LYS A 455 11.794 -2.770 -0.341 1.00 0.00 H new ATOM 0 HB2 LYS A 455 13.712 -1.596 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 455 14.197 -2.906 0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 455 13.071 -0.251 -0.365 1.00 0.00 H new ATOM 0 HG3 LYS A 455 14.780 -0.623 -0.259 1.00 0.00 H new ATOM 0 HD2 LYS A 455 12.748 -2.157 -1.937 1.00 0.00 H new ATOM 0 HD3 LYS A 455 13.877 -0.968 -2.557 1.00 0.00 H new ATOM 0 HE2 LYS A 455 15.786 -2.349 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 455 14.737 -3.487 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 15.388 -4.302 -3.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 13.712 -4.036 -3.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 14.729 -2.933 -4.002 1.00 0.00 H new ATOM 492 N SER A 456 10.796 -4.379 1.604 1.00 0.00 N ATOM 493 CA SER A 456 10.542 -5.657 2.231 1.00 0.00 C ATOM 494 C SER A 456 10.997 -6.775 1.286 1.00 0.00 C ATOM 495 O SER A 456 11.263 -6.513 0.110 1.00 0.00 O ATOM 496 CB SER A 456 9.051 -5.757 2.549 1.00 0.00 C ATOM 497 OG SER A 456 8.526 -4.478 2.863 1.00 0.00 O ATOM 0 H SER A 456 9.955 -3.893 1.291 1.00 0.00 H new ATOM 0 HA SER A 456 11.099 -5.756 3.163 1.00 0.00 H new ATOM 0 HB2 SER A 456 8.518 -6.176 1.696 1.00 0.00 H new ATOM 0 HB3 SER A 456 8.896 -6.437 3.387 1.00 0.00 H new ATOM 0 HG SER A 456 7.566 -4.462 2.669 1.00 0.00 H new ATOM 503 N PRO A 457 11.010 -8.039 1.732 1.00 0.00 N ATOM 504 CA PRO A 457 11.347 -9.163 0.866 1.00 0.00 C ATOM 505 C PRO A 457 10.175 -9.529 -0.040 1.00 0.00 C ATOM 506 O PRO A 457 10.000 -10.684 -0.430 1.00 0.00 O ATOM 507 CB PRO A 457 11.647 -10.285 1.856 1.00 0.00 C ATOM 508 CG PRO A 457 10.802 -9.981 3.045 1.00 0.00 C ATOM 509 CD PRO A 457 10.605 -8.485 3.073 1.00 0.00 C ATOM 0 HA PRO A 457 12.179 -8.951 0.194 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.401 -11.260 1.435 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.705 -10.309 2.118 1.00 0.00 H new ATOM 0 HG2 PRO A 457 9.843 -10.495 2.979 1.00 0.00 H new ATOM 0 HG3 PRO A 457 11.285 -10.324 3.960 1.00 0.00 H new ATOM 0 HD2 PRO A 457 9.567 -8.224 3.282 1.00 0.00 H new ATOM 0 HD3 PRO A 457 11.213 -8.018 3.848 1.00 0.00 H new ATOM 517 N ASP A 458 9.371 -8.519 -0.349 1.00 0.00 N ATOM 518 CA ASP A 458 8.192 -8.694 -1.189 1.00 0.00 C ATOM 519 C ASP A 458 7.773 -7.362 -1.806 1.00 0.00 C ATOM 520 O ASP A 458 7.540 -7.273 -3.011 1.00 0.00 O ATOM 521 CB ASP A 458 7.034 -9.269 -0.362 1.00 0.00 C ATOM 522 CG ASP A 458 5.862 -9.714 -1.214 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.001 -9.775 -2.450 1.00 0.00 O ATOM 524 OD2 ASP A 458 4.797 -10.033 -0.649 1.00 0.00 O ATOM 0 H ASP A 458 9.516 -7.562 -0.027 1.00 0.00 H new ATOM 0 HA ASP A 458 8.440 -9.390 -1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 458 7.396 -10.117 0.220 1.00 0.00 H new ATOM 0 HB3 ASP A 458 6.694 -8.516 0.349 1.00 0.00 H new ATOM 529 N CYS A 459 7.674 -6.334 -0.971 1.00 0.00 N ATOM 530 CA CYS A 459 7.271 -5.001 -1.425 1.00 0.00 C ATOM 531 C CYS A 459 8.440 -4.270 -2.081 1.00 0.00 C ATOM 532 O CYS A 459 9.574 -4.336 -1.598 1.00 0.00 O ATOM 533 CB CYS A 459 6.735 -4.180 -0.251 1.00 0.00 C ATOM 534 SG CYS A 459 5.312 -4.938 0.598 1.00 0.00 S ATOM 0 H CYS A 459 7.867 -6.395 0.029 1.00 0.00 H new ATOM 0 HA CYS A 459 6.481 -5.122 -2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.538 -4.031 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.445 -3.194 -0.613 1.00 0.00 H new ATOM 539 N LYS A 460 8.170 -3.598 -3.194 1.00 0.00 N ATOM 540 CA LYS A 460 9.211 -2.887 -3.926 1.00 0.00 C ATOM 541 C LYS A 460 8.970 -1.378 -3.923 1.00 0.00 C ATOM 542 O LYS A 460 7.859 -0.908 -3.676 1.00 0.00 O ATOM 543 CB LYS A 460 9.307 -3.395 -5.366 1.00 0.00 C ATOM 544 CG LYS A 460 9.709 -4.857 -5.471 1.00 0.00 C ATOM 545 CD LYS A 460 9.995 -5.260 -6.909 1.00 0.00 C ATOM 546 CE LYS A 460 8.789 -5.043 -7.807 1.00 0.00 C ATOM 547 NZ LYS A 460 9.040 -5.512 -9.193 1.00 0.00 N ATOM 0 H LYS A 460 7.241 -3.531 -3.609 1.00 0.00 H new ATOM 0 HA LYS A 460 10.154 -3.083 -3.416 1.00 0.00 H new ATOM 0 HB2 LYS A 460 8.343 -3.256 -5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 460 10.031 -2.788 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 460 10.594 -5.036 -4.860 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.912 -5.483 -5.069 1.00 0.00 H new ATOM 0 HD2 LYS A 460 10.838 -4.682 -7.287 1.00 0.00 H new ATOM 0 HD3 LYS A 460 10.288 -6.310 -6.941 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.930 -5.572 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.534 -3.983 -7.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 8.194 -5.346 -9.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 9.844 -4.990 -9.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 9.258 -6.529 -9.181 1.00 0.00 H new ATOM 561 N TRP A 461 10.033 -0.637 -4.196 1.00 0.00 N ATOM 562 CA TRP A 461 9.992 0.817 -4.255 1.00 0.00 C ATOM 563 C TRP A 461 9.699 1.269 -5.686 1.00 0.00 C ATOM 564 O TRP A 461 10.230 0.695 -6.639 1.00 0.00 O ATOM 565 CB TRP A 461 11.347 1.360 -3.794 1.00 0.00 C ATOM 566 CG TRP A 461 11.342 2.799 -3.380 1.00 0.00 C ATOM 567 CD1 TRP A 461 11.990 3.831 -3.993 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.701 3.361 -2.230 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.771 5.001 -3.308 1.00 0.00 N ATOM 570 CE2 TRP A 461 10.987 4.736 -2.221 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.904 2.835 -1.213 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.511 5.591 -1.231 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.433 3.685 -0.233 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.736 5.047 -0.249 1.00 0.00 C ATOM 0 H TRP A 461 10.955 -1.030 -4.384 1.00 0.00 H new ATOM 0 HA TRP A 461 9.204 1.198 -3.606 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.698 0.757 -2.956 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.067 1.232 -4.602 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.589 3.741 -4.887 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.134 5.918 -3.568 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.660 1.783 -1.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.746 6.645 -1.240 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.818 3.288 0.561 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.349 5.684 0.533 1.00 0.00 H new ATOM 585 N GLU A 462 8.816 2.247 -5.847 1.00 0.00 N ATOM 586 CA GLU A 462 8.434 2.709 -7.179 1.00 0.00 C ATOM 587 C GLU A 462 8.568 4.229 -7.311 1.00 0.00 C ATOM 588 O GLU A 462 7.572 4.950 -7.362 1.00 0.00 O ATOM 589 CB GLU A 462 7.000 2.279 -7.513 1.00 0.00 C ATOM 590 CG GLU A 462 6.591 2.589 -8.947 1.00 0.00 C ATOM 591 CD GLU A 462 5.137 2.275 -9.225 1.00 0.00 C ATOM 592 OE1 GLU A 462 4.260 2.867 -8.567 1.00 0.00 O ATOM 593 OE2 GLU A 462 4.863 1.427 -10.101 1.00 0.00 O ATOM 0 H GLU A 462 8.353 2.733 -5.079 1.00 0.00 H new ATOM 0 HA GLU A 462 9.119 2.246 -7.890 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.901 1.208 -7.339 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.311 2.778 -6.831 1.00 0.00 H new ATOM 0 HG2 GLU A 462 6.776 3.643 -9.152 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.218 2.017 -9.630 1.00 0.00 H new ATOM 600 N GLY A 463 9.800 4.702 -7.433 1.00 0.00 N ATOM 601 CA GLY A 463 10.034 6.115 -7.664 1.00 0.00 C ATOM 602 C GLY A 463 9.503 6.987 -6.546 1.00 0.00 C ATOM 603 O GLY A 463 8.686 7.880 -6.777 1.00 0.00 O ATOM 0 H GLY A 463 10.644 4.132 -7.376 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.104 6.288 -7.777 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.563 6.408 -8.602 1.00 0.00 H new ATOM 607 N GLY A 464 9.981 6.740 -5.339 1.00 0.00 N ATOM 608 CA GLY A 464 9.561 7.532 -4.203 1.00 0.00 C ATOM 609 C GLY A 464 8.204 7.126 -3.670 1.00 0.00 C ATOM 610 O GLY A 464 7.430 7.972 -3.218 1.00 0.00 O ATOM 0 H GLY A 464 10.654 6.004 -5.124 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.301 7.438 -3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.533 8.583 -4.490 1.00 0.00 H new ATOM 614 N THR A 465 7.958 5.825 -3.616 1.00 0.00 N ATOM 615 CA THR A 465 6.734 5.306 -3.032 1.00 0.00 C ATOM 616 C THR A 465 6.856 3.805 -2.809 1.00 0.00 C ATOM 617 O THR A 465 7.508 3.102 -3.586 1.00 0.00 O ATOM 618 CB THR A 465 5.489 5.619 -3.902 1.00 0.00 C ATOM 619 OG1 THR A 465 4.294 5.413 -3.137 1.00 0.00 O ATOM 620 CG2 THR A 465 5.438 4.750 -5.156 1.00 0.00 C ATOM 0 H THR A 465 8.593 5.110 -3.971 1.00 0.00 H new ATOM 0 HA THR A 465 6.593 5.807 -2.074 1.00 0.00 H new ATOM 0 HB THR A 465 5.562 6.661 -4.213 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.512 5.614 -3.692 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.551 5.001 -5.737 1.00 0.00 H new ATOM 0 HG22 THR A 465 6.329 4.928 -5.759 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.398 3.699 -4.869 1.00 0.00 H new ATOM 628 N CYS A 466 6.284 3.332 -1.717 1.00 0.00 N ATOM 629 CA CYS A 466 6.314 1.919 -1.383 1.00 0.00 C ATOM 630 C CYS A 466 5.003 1.274 -1.798 1.00 0.00 C ATOM 631 O CYS A 466 3.942 1.883 -1.661 1.00 0.00 O ATOM 632 CB CYS A 466 6.542 1.735 0.116 1.00 0.00 C ATOM 633 SG CYS A 466 6.837 0.012 0.626 1.00 0.00 S ATOM 0 H CYS A 466 5.788 3.912 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 466 7.135 1.441 -1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.395 2.342 0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.673 2.116 0.653 1.00 0.00 H new ATOM 638 N LYS A 467 5.072 0.069 -2.342 1.00 0.00 N ATOM 639 CA LYS A 467 3.873 -0.611 -2.802 1.00 0.00 C ATOM 640 C LYS A 467 4.054 -2.120 -2.772 1.00 0.00 C ATOM 641 O LYS A 467 5.164 -2.630 -2.942 1.00 0.00 O ATOM 642 CB LYS A 467 3.506 -0.162 -4.220 1.00 0.00 C ATOM 643 CG LYS A 467 4.496 -0.616 -5.280 1.00 0.00 C ATOM 644 CD LYS A 467 4.055 -0.194 -6.668 1.00 0.00 C ATOM 645 CE LYS A 467 4.987 -0.740 -7.733 1.00 0.00 C ATOM 646 NZ LYS A 467 4.902 -2.221 -7.851 1.00 0.00 N ATOM 0 H LYS A 467 5.938 -0.454 -2.475 1.00 0.00 H new ATOM 0 HA LYS A 467 3.062 -0.344 -2.124 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.518 -0.548 -4.469 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.438 0.926 -4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.479 -0.196 -5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.598 -1.701 -5.243 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.041 -0.548 -6.853 1.00 0.00 H new ATOM 0 HD3 LYS A 467 4.028 0.894 -6.728 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.743 -0.286 -8.694 1.00 0.00 H new ATOM 0 HE3 LYS A 467 6.012 -0.455 -7.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.394 -2.529 -8.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 5.349 -2.662 -7.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.904 -2.509 -7.900 1.00 0.00 H new ATOM 660 N ASP A 468 2.949 -2.824 -2.604 1.00 0.00 N ATOM 661 CA ASP A 468 2.951 -4.276 -2.656 1.00 0.00 C ATOM 662 C ASP A 468 2.514 -4.731 -4.040 1.00 0.00 C ATOM 663 O ASP A 468 1.636 -4.062 -4.624 1.00 0.00 O ATOM 664 CB ASP A 468 2.019 -4.854 -1.588 1.00 0.00 C ATOM 665 CG ASP A 468 1.848 -6.355 -1.707 1.00 0.00 C ATOM 666 OD1 ASP A 468 2.858 -7.085 -1.663 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.693 -6.818 -1.829 1.00 0.00 O ATOM 668 OXT ASP A 468 3.060 -5.730 -4.550 1.00 0.00 O ATOM 0 H ASP A 468 2.033 -2.411 -2.429 1.00 0.00 H new ATOM 0 HA ASP A 468 3.960 -4.639 -2.458 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.414 -4.615 -0.600 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.043 -4.375 -1.666 1.00 0.00 H new