USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 452 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0365) 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+ -142:sc= 0.889 (180deg=0.245) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0.183 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.072 -1.450 2.286 1.00 0.00 N ATOM 344 CA CYS A 446 3.443 -1.036 2.053 1.00 0.00 C ATOM 345 C CYS A 446 3.494 0.447 1.702 1.00 0.00 C ATOM 346 O CYS A 446 4.467 1.134 2.014 1.00 0.00 O ATOM 347 CB CYS A 446 4.077 -1.868 0.934 1.00 0.00 C ATOM 348 SG CYS A 446 3.905 -3.676 1.141 1.00 0.00 S ATOM 0 HA CYS A 446 4.012 -1.201 2.968 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.626 -1.580 -0.016 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.137 -1.622 0.872 1.00 0.00 H new ATOM 353 N LYS A 447 2.452 0.927 1.028 1.00 0.00 N ATOM 354 CA LYS A 447 2.396 2.310 0.577 1.00 0.00 C ATOM 355 C LYS A 447 2.563 3.287 1.737 1.00 0.00 C ATOM 356 O LYS A 447 1.915 3.155 2.777 1.00 0.00 O ATOM 357 CB LYS A 447 1.073 2.588 -0.138 1.00 0.00 C ATOM 358 CG LYS A 447 1.008 3.982 -0.732 1.00 0.00 C ATOM 359 CD LYS A 447 -0.389 4.329 -1.216 1.00 0.00 C ATOM 360 CE LYS A 447 -0.459 5.766 -1.712 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.842 6.164 -2.081 1.00 0.00 N ATOM 0 H LYS A 447 1.632 0.373 0.782 1.00 0.00 H new ATOM 0 HA LYS A 447 3.223 2.457 -0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.932 1.853 -0.931 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.251 2.459 0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 447 1.324 4.710 0.015 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.709 4.055 -1.564 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -0.678 3.650 -2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.103 4.186 -0.405 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.084 6.435 -0.937 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.194 5.883 -2.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -1.843 7.150 -2.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.191 5.543 -2.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -2.461 6.078 -1.250 1.00 0.00 H new ATOM 375 N GLY A 448 3.416 4.282 1.538 1.00 0.00 N ATOM 376 CA GLY A 448 3.631 5.284 2.558 1.00 0.00 C ATOM 377 C GLY A 448 4.918 5.070 3.327 1.00 0.00 C ATOM 378 O GLY A 448 5.484 6.013 3.876 1.00 0.00 O ATOM 0 H GLY A 448 3.963 4.412 0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.650 6.270 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.792 5.275 3.253 1.00 0.00 H new ATOM 382 N LYS A 449 5.346 3.821 3.428 1.00 0.00 N ATOM 383 CA LYS A 449 6.548 3.487 4.182 1.00 0.00 C ATOM 384 C LYS A 449 7.795 4.090 3.550 1.00 0.00 C ATOM 385 O LYS A 449 7.902 4.189 2.326 1.00 0.00 O ATOM 386 CB LYS A 449 6.697 1.975 4.310 1.00 0.00 C ATOM 387 CG LYS A 449 5.687 1.366 5.262 1.00 0.00 C ATOM 388 CD LYS A 449 5.736 -0.150 5.260 1.00 0.00 C ATOM 389 CE LYS A 449 7.033 -0.683 5.841 1.00 0.00 C ATOM 390 NZ LYS A 449 7.031 -2.167 5.915 1.00 0.00 N ATOM 0 H LYS A 449 4.881 3.022 2.998 1.00 0.00 H new ATOM 0 HA LYS A 449 6.440 3.917 5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.584 1.518 3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.704 1.741 4.657 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.875 1.732 6.271 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.685 1.695 4.985 1.00 0.00 H new ATOM 0 HD2 LYS A 449 4.896 -0.540 5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.621 -0.514 4.239 1.00 0.00 H new ATOM 0 HE2 LYS A 449 7.871 -0.350 5.228 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.183 -0.269 6.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.932 -2.496 6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.246 -2.483 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 6.913 -2.562 4.960 1.00 0.00 H new ATOM 404 N GLY A 450 8.719 4.499 4.407 1.00 0.00 N ATOM 405 CA GLY A 450 9.975 5.071 3.956 1.00 0.00 C ATOM 406 C GLY A 450 10.887 4.014 3.374 1.00 0.00 C ATOM 407 O GLY A 450 10.642 2.831 3.562 1.00 0.00 O ATOM 0 H GLY A 450 8.620 4.444 5.421 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.779 5.837 3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.473 5.563 4.791 1.00 0.00 H new ATOM 411 N GLU A 451 11.893 4.429 2.616 1.00 0.00 N ATOM 412 CA GLU A 451 12.795 3.485 1.948 1.00 0.00 C ATOM 413 C GLU A 451 13.503 2.593 2.962 1.00 0.00 C ATOM 414 O GLU A 451 13.597 1.379 2.775 1.00 0.00 O ATOM 415 CB GLU A 451 13.814 4.244 1.088 1.00 0.00 C ATOM 416 CG GLU A 451 14.599 3.357 0.125 1.00 0.00 C ATOM 417 CD GLU A 451 15.857 2.765 0.732 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.278 3.223 1.815 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.449 1.856 0.108 1.00 0.00 O ATOM 0 H GLU A 451 12.109 5.411 2.445 1.00 0.00 H new ATOM 0 HA GLU A 451 12.200 2.843 1.299 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.291 5.010 0.515 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.515 4.759 1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 451 13.955 2.547 -0.217 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.870 3.941 -0.754 1.00 0.00 H new ATOM 426 N LYS A 452 13.960 3.192 4.053 1.00 0.00 N ATOM 427 CA LYS A 452 14.623 2.446 5.118 1.00 0.00 C ATOM 428 C LYS A 452 13.647 1.486 5.796 1.00 0.00 C ATOM 429 O LYS A 452 14.021 0.381 6.192 1.00 0.00 O ATOM 430 CB LYS A 452 15.225 3.411 6.144 1.00 0.00 C ATOM 431 CG LYS A 452 16.369 4.244 5.587 1.00 0.00 C ATOM 432 CD LYS A 452 16.869 5.260 6.602 1.00 0.00 C ATOM 433 CE LYS A 452 18.131 5.963 6.118 1.00 0.00 C ATOM 434 NZ LYS A 452 17.913 6.720 4.855 1.00 0.00 N ATOM 0 H LYS A 452 13.884 4.194 4.226 1.00 0.00 H new ATOM 0 HA LYS A 452 15.427 1.857 4.677 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.443 4.077 6.508 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.583 2.842 7.002 1.00 0.00 H new ATOM 0 HG2 LYS A 452 17.189 3.588 5.295 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.038 4.761 4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 452 16.090 5.999 6.792 1.00 0.00 H new ATOM 0 HD3 LYS A 452 17.071 4.760 7.549 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.482 6.646 6.891 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.918 5.225 5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.781 7.234 4.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 17.670 6.058 4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.135 7.398 4.986 1.00 0.00 H new ATOM 448 N ASP A 453 12.402 1.918 5.931 1.00 0.00 N ATOM 449 CA ASP A 453 11.367 1.104 6.560 1.00 0.00 C ATOM 450 C ASP A 453 10.907 -0.004 5.621 1.00 0.00 C ATOM 451 O ASP A 453 10.727 -1.149 6.034 1.00 0.00 O ATOM 452 CB ASP A 453 10.162 1.965 6.950 1.00 0.00 C ATOM 453 CG ASP A 453 10.518 3.101 7.886 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.149 4.083 7.432 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.178 3.018 9.081 1.00 0.00 O ATOM 0 H ASP A 453 12.081 2.832 5.612 1.00 0.00 H new ATOM 0 HA ASP A 453 11.797 0.659 7.458 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.709 2.375 6.047 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.411 1.334 7.425 1.00 0.00 H new ATOM 460 N CYS A 454 10.673 0.370 4.371 1.00 0.00 N ATOM 461 CA CYS A 454 10.191 -0.545 3.342 1.00 0.00 C ATOM 462 C CYS A 454 11.126 -1.741 3.182 1.00 0.00 C ATOM 463 O CYS A 454 12.268 -1.593 2.745 1.00 0.00 O ATOM 464 CB CYS A 454 10.082 0.200 2.000 1.00 0.00 C ATOM 465 SG CYS A 454 9.437 -0.804 0.615 1.00 0.00 S ATOM 0 H CYS A 454 10.813 1.324 4.038 1.00 0.00 H new ATOM 0 HA CYS A 454 9.211 -0.913 3.647 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.435 1.067 2.134 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.068 0.577 1.729 1.00 0.00 H new ATOM 470 N LYS A 455 10.599 -2.931 3.424 1.00 0.00 N ATOM 471 CA LYS A 455 11.328 -4.151 3.171 1.00 0.00 C ATOM 472 C LYS A 455 11.228 -4.483 1.688 1.00 0.00 C ATOM 473 O LYS A 455 10.136 -4.729 1.187 1.00 0.00 O ATOM 474 CB LYS A 455 10.744 -5.282 4.015 1.00 0.00 C ATOM 475 CG LYS A 455 11.555 -6.555 3.966 1.00 0.00 C ATOM 476 CD LYS A 455 12.947 -6.343 4.533 1.00 0.00 C ATOM 477 CE LYS A 455 12.909 -6.015 6.017 1.00 0.00 C ATOM 478 NZ LYS A 455 14.273 -5.845 6.579 1.00 0.00 N ATOM 0 H LYS A 455 9.661 -3.072 3.798 1.00 0.00 H new ATOM 0 HA LYS A 455 12.377 -4.026 3.441 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.668 -4.949 5.050 1.00 0.00 H new ATOM 0 HB3 LYS A 455 9.731 -5.493 3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.045 -7.336 4.530 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.629 -6.903 2.936 1.00 0.00 H new ATOM 0 HD2 LYS A 455 13.544 -7.241 4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 455 13.439 -5.533 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 455 12.335 -5.101 6.173 1.00 0.00 H new ATOM 0 HE3 LYS A 455 12.392 -6.811 6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 14.206 -5.622 7.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 14.813 -6.725 6.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 14.757 -5.068 6.085 1.00 0.00 H new ATOM 492 N SER A 456 12.335 -4.340 0.977 1.00 0.00 N ATOM 493 CA SER A 456 12.334 -4.446 -0.480 1.00 0.00 C ATOM 494 C SER A 456 11.849 -5.812 -0.987 1.00 0.00 C ATOM 495 O SER A 456 11.035 -5.869 -1.912 1.00 0.00 O ATOM 496 CB SER A 456 13.730 -4.138 -1.021 1.00 0.00 C ATOM 497 OG SER A 456 14.260 -2.966 -0.424 1.00 0.00 O ATOM 0 H SER A 456 13.251 -4.149 1.384 1.00 0.00 H new ATOM 0 HA SER A 456 11.620 -3.712 -0.854 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.393 -4.981 -0.827 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.685 -4.011 -2.103 1.00 0.00 H new ATOM 0 HG SER A 456 15.154 -2.791 -0.785 1.00 0.00 H new ATOM 503 N PRO A 457 12.360 -6.941 -0.456 1.00 0.00 N ATOM 504 CA PRO A 457 11.916 -8.258 -0.908 1.00 0.00 C ATOM 505 C PRO A 457 10.406 -8.432 -0.721 1.00 0.00 C ATOM 506 O PRO A 457 9.721 -8.989 -1.581 1.00 0.00 O ATOM 507 CB PRO A 457 12.695 -9.241 -0.023 1.00 0.00 C ATOM 508 CG PRO A 457 13.211 -8.431 1.115 1.00 0.00 C ATOM 509 CD PRO A 457 13.393 -7.042 0.589 1.00 0.00 C ATOM 0 HA PRO A 457 12.100 -8.413 -1.971 1.00 0.00 H new ATOM 0 HB2 PRO A 457 12.051 -10.047 0.329 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.512 -9.705 -0.576 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.511 -8.442 1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.154 -8.834 1.484 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.251 -6.294 1.369 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.393 -6.893 0.182 1.00 0.00 H new ATOM 517 N ASP A 458 9.899 -7.910 0.392 1.00 0.00 N ATOM 518 CA ASP A 458 8.483 -8.009 0.727 1.00 0.00 C ATOM 519 C ASP A 458 7.648 -7.016 -0.081 1.00 0.00 C ATOM 520 O ASP A 458 6.659 -7.396 -0.708 1.00 0.00 O ATOM 521 CB ASP A 458 8.288 -7.762 2.226 1.00 0.00 C ATOM 522 CG ASP A 458 7.054 -8.448 2.784 1.00 0.00 C ATOM 523 OD1 ASP A 458 5.926 -8.088 2.395 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.215 -9.351 3.634 1.00 0.00 O ATOM 0 H ASP A 458 10.456 -7.409 1.084 1.00 0.00 H new ATOM 0 HA ASP A 458 8.143 -9.014 0.475 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.168 -8.115 2.764 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.213 -6.689 2.405 1.00 0.00 H new ATOM 529 N CYS A 459 8.084 -5.762 -0.127 1.00 0.00 N ATOM 530 CA CYS A 459 7.389 -4.742 -0.899 1.00 0.00 C ATOM 531 C CYS A 459 8.368 -4.053 -1.838 1.00 0.00 C ATOM 532 O CYS A 459 9.474 -3.694 -1.443 1.00 0.00 O ATOM 533 CB CYS A 459 6.746 -3.700 0.014 1.00 0.00 C ATOM 534 SG CYS A 459 5.798 -4.366 1.423 1.00 0.00 S ATOM 0 H CYS A 459 8.915 -5.429 0.361 1.00 0.00 H new ATOM 0 HA CYS A 459 6.602 -5.231 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.530 -3.049 0.401 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.082 -3.077 -0.586 1.00 0.00 H new ATOM 539 N LYS A 460 7.979 -3.909 -3.089 1.00 0.00 N ATOM 540 CA LYS A 460 8.862 -3.339 -4.090 1.00 0.00 C ATOM 541 C LYS A 460 8.882 -1.817 -3.995 1.00 0.00 C ATOM 542 O LYS A 460 7.838 -1.174 -3.949 1.00 0.00 O ATOM 543 CB LYS A 460 8.430 -3.789 -5.488 1.00 0.00 C ATOM 544 CG LYS A 460 8.199 -5.292 -5.600 1.00 0.00 C ATOM 545 CD LYS A 460 9.386 -6.091 -5.081 1.00 0.00 C ATOM 546 CE LYS A 460 9.089 -7.583 -5.062 1.00 0.00 C ATOM 547 NZ LYS A 460 10.163 -8.356 -4.384 1.00 0.00 N ATOM 0 H LYS A 460 7.059 -4.178 -3.438 1.00 0.00 H new ATOM 0 HA LYS A 460 9.874 -3.698 -3.904 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.513 -3.267 -5.761 1.00 0.00 H new ATOM 0 HB3 LYS A 460 9.192 -3.492 -6.208 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.305 -5.564 -5.039 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.013 -5.554 -6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 460 10.257 -5.900 -5.709 1.00 0.00 H new ATOM 0 HD3 LYS A 460 9.639 -5.757 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 460 8.141 -7.757 -4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.974 -7.943 -6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 10.313 -9.255 -4.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 11.045 -7.805 -4.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 9.884 -8.550 -3.401 1.00 0.00 H new ATOM 561 N TRP A 461 10.076 -1.249 -3.971 1.00 0.00 N ATOM 562 CA TRP A 461 10.230 0.195 -3.925 1.00 0.00 C ATOM 563 C TRP A 461 10.100 0.765 -5.331 1.00 0.00 C ATOM 564 O TRP A 461 10.828 0.352 -6.234 1.00 0.00 O ATOM 565 CB TRP A 461 11.597 0.561 -3.340 1.00 0.00 C ATOM 566 CG TRP A 461 11.721 2.009 -2.982 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.496 2.949 -3.597 1.00 0.00 C ATOM 568 CD2 TRP A 461 11.061 2.678 -1.905 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.338 4.167 -2.978 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.463 4.021 -1.934 1.00 0.00 C ATOM 571 CE3 TRP A 461 10.158 2.266 -0.924 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.993 4.957 -1.017 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.696 3.196 -0.017 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.112 4.526 -0.071 1.00 0.00 C ATOM 0 H TRP A 461 10.954 -1.767 -3.983 1.00 0.00 H new ATOM 0 HA TRP A 461 9.452 0.617 -3.289 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.777 -0.042 -2.450 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.373 0.305 -4.061 1.00 0.00 H new ATOM 0 HD1 TRP A 461 13.139 2.764 -4.445 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.797 5.036 -3.251 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.828 1.239 -0.876 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.315 5.987 -1.054 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.999 2.889 0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.728 5.230 0.653 1.00 0.00 H new ATOM 585 N GLU A 462 9.156 1.676 -5.528 1.00 0.00 N ATOM 586 CA GLU A 462 8.920 2.248 -6.848 1.00 0.00 C ATOM 587 C GLU A 462 8.035 3.485 -6.743 1.00 0.00 C ATOM 588 O GLU A 462 7.056 3.495 -6.001 1.00 0.00 O ATOM 589 CB GLU A 462 8.254 1.211 -7.762 1.00 0.00 C ATOM 590 CG GLU A 462 8.274 1.578 -9.238 1.00 0.00 C ATOM 591 CD GLU A 462 9.657 1.479 -9.850 1.00 0.00 C ATOM 592 OE1 GLU A 462 10.560 2.230 -9.431 1.00 0.00 O ATOM 593 OE2 GLU A 462 9.851 0.639 -10.752 1.00 0.00 O ATOM 0 H GLU A 462 8.544 2.034 -4.795 1.00 0.00 H new ATOM 0 HA GLU A 462 9.880 2.537 -7.275 1.00 0.00 H new ATOM 0 HB2 GLU A 462 8.755 0.252 -7.631 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.219 1.076 -7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.594 0.921 -9.780 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.900 2.594 -9.360 1.00 0.00 H new ATOM 600 N GLY A 463 8.386 4.521 -7.493 1.00 0.00 N ATOM 601 CA GLY A 463 7.611 5.745 -7.485 1.00 0.00 C ATOM 602 C GLY A 463 7.735 6.498 -6.181 1.00 0.00 C ATOM 603 O GLY A 463 6.769 7.097 -5.710 1.00 0.00 O ATOM 0 H GLY A 463 9.198 4.535 -8.110 1.00 0.00 H new ATOM 0 HA2 GLY A 463 7.940 6.385 -8.304 1.00 0.00 H new ATOM 0 HA3 GLY A 463 6.562 5.509 -7.667 1.00 0.00 H new ATOM 607 N GLY A 464 8.933 6.474 -5.603 1.00 0.00 N ATOM 608 CA GLY A 464 9.186 7.176 -4.359 1.00 0.00 C ATOM 609 C GLY A 464 8.276 6.726 -3.237 1.00 0.00 C ATOM 610 O GLY A 464 7.907 7.525 -2.373 1.00 0.00 O ATOM 0 H GLY A 464 9.739 5.975 -5.979 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.224 7.020 -4.064 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.057 8.247 -4.518 1.00 0.00 H new ATOM 614 N THR A 465 7.940 5.448 -3.230 1.00 0.00 N ATOM 615 CA THR A 465 7.084 4.893 -2.204 1.00 0.00 C ATOM 616 C THR A 465 7.112 3.370 -2.265 1.00 0.00 C ATOM 617 O THR A 465 7.552 2.781 -3.257 1.00 0.00 O ATOM 618 CB THR A 465 5.627 5.406 -2.330 1.00 0.00 C ATOM 619 OG1 THR A 465 4.900 5.141 -1.118 1.00 0.00 O ATOM 620 CG2 THR A 465 4.912 4.757 -3.508 1.00 0.00 C ATOM 0 H THR A 465 8.251 4.774 -3.929 1.00 0.00 H new ATOM 0 HA THR A 465 7.468 5.224 -1.239 1.00 0.00 H new ATOM 0 HB THR A 465 5.667 6.482 -2.502 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.982 5.471 -1.209 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.892 5.138 -3.569 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.443 4.992 -4.430 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.888 3.676 -3.368 1.00 0.00 H new ATOM 628 N CYS A 466 6.772 2.750 -1.154 1.00 0.00 N ATOM 629 CA CYS A 466 6.816 1.307 -1.027 1.00 0.00 C ATOM 630 C CYS A 466 5.541 0.703 -1.623 1.00 0.00 C ATOM 631 O CYS A 466 4.437 1.097 -1.254 1.00 0.00 O ATOM 632 CB CYS A 466 6.963 0.967 0.460 1.00 0.00 C ATOM 633 SG CYS A 466 7.419 -0.750 0.840 1.00 0.00 S ATOM 0 H CYS A 466 6.457 3.232 -0.312 1.00 0.00 H new ATOM 0 HA CYS A 466 7.662 0.888 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.716 1.626 0.891 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.020 1.191 0.959 1.00 0.00 H new ATOM 638 N LYS A 467 5.689 -0.156 -2.624 1.00 0.00 N ATOM 639 CA LYS A 467 4.540 -0.714 -3.332 1.00 0.00 C ATOM 640 C LYS A 467 4.078 -2.013 -2.687 1.00 0.00 C ATOM 641 O LYS A 467 4.890 -2.800 -2.209 1.00 0.00 O ATOM 642 CB LYS A 467 4.875 -0.962 -4.808 1.00 0.00 C ATOM 643 CG LYS A 467 5.153 0.301 -5.609 1.00 0.00 C ATOM 644 CD LYS A 467 3.892 1.124 -5.823 1.00 0.00 C ATOM 645 CE LYS A 467 4.153 2.303 -6.742 1.00 0.00 C ATOM 646 NZ LYS A 467 2.913 3.066 -7.038 1.00 0.00 N ATOM 0 H LYS A 467 6.593 -0.482 -2.965 1.00 0.00 H new ATOM 0 HA LYS A 467 3.732 0.015 -3.270 1.00 0.00 H new ATOM 0 HB2 LYS A 467 5.747 -1.614 -4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 467 4.046 -1.497 -5.271 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.897 0.905 -5.089 1.00 0.00 H new ATOM 0 HG3 LYS A 467 5.580 0.032 -6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.112 0.494 -6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.522 1.483 -4.863 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.885 2.966 -6.281 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.590 1.945 -7.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 3.137 3.862 -7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.223 2.441 -7.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.509 3.430 -6.151 1.00 0.00 H new ATOM 660 N ASP A 468 2.779 -2.251 -2.727 1.00 0.00 N ATOM 661 CA ASP A 468 2.200 -3.481 -2.202 1.00 0.00 C ATOM 662 C ASP A 468 1.432 -4.185 -3.318 1.00 0.00 C ATOM 663 O ASP A 468 1.194 -5.405 -3.225 1.00 0.00 O ATOM 664 CB ASP A 468 1.269 -3.158 -1.030 1.00 0.00 C ATOM 665 CG ASP A 468 0.920 -4.362 -0.173 1.00 0.00 C ATOM 666 OD1 ASP A 468 1.482 -5.457 -0.394 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.105 -4.204 0.763 1.00 0.00 O ATOM 668 OXT ASP A 468 1.080 -3.501 -4.305 1.00 0.00 O ATOM 0 H ASP A 468 2.097 -1.603 -3.121 1.00 0.00 H new ATOM 0 HA ASP A 468 2.991 -4.139 -1.841 1.00 0.00 H new ATOM 0 HB2 ASP A 468 1.740 -2.401 -0.402 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.349 -2.722 -1.419 1.00 0.00 H new