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+ -176:sc= 0 (180deg=-0.0103) USER MOD Single : A 449 LYS NZ :NH3+ -164:sc= 0.00234 (180deg=-0.277) USER MOD Single : A 452 LYS NZ :NH3+ -173:sc=-0.00459 (180deg=-0.0784) 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+ -129:sc= 0.984 (180deg=-0.111) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ 165:sc= 1.04 (180deg=0.849) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.334 -1.873 2.897 1.00 0.00 N ATOM 344 CA CYS A 446 3.698 -1.436 2.649 1.00 0.00 C ATOM 345 C CYS A 446 3.685 -0.026 2.079 1.00 0.00 C ATOM 346 O CYS A 446 4.548 0.793 2.395 1.00 0.00 O ATOM 347 CB CYS A 446 4.430 -2.401 1.715 1.00 0.00 C ATOM 348 SG CYS A 446 3.860 -2.400 -0.014 1.00 0.00 S ATOM 0 HA CYS A 446 4.241 -1.431 3.594 1.00 0.00 H new ATOM 0 HB2 CYS A 446 5.492 -2.158 1.729 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.329 -3.411 2.112 1.00 0.00 H new ATOM 353 N LYS A 447 2.622 0.278 1.347 1.00 0.00 N ATOM 354 CA LYS A 447 2.389 1.626 0.849 1.00 0.00 C ATOM 355 C LYS A 447 2.244 2.589 2.026 1.00 0.00 C ATOM 356 O LYS A 447 1.282 2.509 2.797 1.00 0.00 O ATOM 357 CB LYS A 447 1.137 1.643 -0.035 1.00 0.00 C ATOM 358 CG LYS A 447 0.812 3.000 -0.637 1.00 0.00 C ATOM 359 CD LYS A 447 -0.258 2.879 -1.713 1.00 0.00 C ATOM 360 CE LYS A 447 -0.656 4.236 -2.277 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.469 5.026 -1.312 1.00 0.00 N ATOM 0 H LYS A 447 1.903 -0.396 1.084 1.00 0.00 H new ATOM 0 HA LYS A 447 3.237 1.947 0.244 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.267 0.923 -0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.285 1.308 0.556 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.470 3.676 0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.714 3.437 -1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 447 0.109 2.245 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.137 2.388 -1.296 1.00 0.00 H new ATOM 0 HE2 LYS A 447 0.241 4.797 -2.539 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.223 4.094 -3.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -1.775 5.913 -1.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.304 4.475 -1.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -0.896 5.243 -0.471 1.00 0.00 H new ATOM 375 N GLY A 448 3.284 3.379 2.251 1.00 0.00 N ATOM 376 CA GLY A 448 3.344 4.213 3.430 1.00 0.00 C ATOM 377 C GLY A 448 4.720 4.172 4.058 1.00 0.00 C ATOM 378 O GLY A 448 5.199 5.168 4.600 1.00 0.00 O ATOM 0 H GLY A 448 4.091 3.456 1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.092 5.240 3.166 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.601 3.879 4.154 1.00 0.00 H new ATOM 382 N LYS A 449 5.370 3.018 3.945 1.00 0.00 N ATOM 383 CA LYS A 449 6.727 2.837 4.447 1.00 0.00 C ATOM 384 C LYS A 449 7.702 3.710 3.663 1.00 0.00 C ATOM 385 O LYS A 449 7.552 3.880 2.452 1.00 0.00 O ATOM 386 CB LYS A 449 7.146 1.367 4.324 1.00 0.00 C ATOM 387 CG LYS A 449 6.209 0.396 5.027 1.00 0.00 C ATOM 388 CD LYS A 449 6.442 0.354 6.530 1.00 0.00 C ATOM 389 CE LYS A 449 7.688 -0.448 6.883 1.00 0.00 C ATOM 390 NZ LYS A 449 7.537 -1.895 6.564 1.00 0.00 N ATOM 0 H LYS A 449 4.974 2.187 3.506 1.00 0.00 H new ATOM 0 HA LYS A 449 6.747 3.130 5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.201 1.103 3.268 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.149 1.250 4.735 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.176 0.684 4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 449 6.346 -0.603 4.612 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.543 1.370 6.912 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.574 -0.086 7.021 1.00 0.00 H new ATOM 0 HE2 LYS A 449 8.543 -0.045 6.339 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.903 -0.333 7.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 8.275 -2.438 7.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.600 -2.223 6.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.630 -2.036 5.538 1.00 0.00 H new ATOM 404 N GLY A 450 8.688 4.263 4.355 1.00 0.00 N ATOM 405 CA GLY A 450 9.689 5.089 3.698 1.00 0.00 C ATOM 406 C GLY A 450 10.622 4.270 2.822 1.00 0.00 C ATOM 407 O GLY A 450 10.428 3.066 2.666 1.00 0.00 O ATOM 0 H GLY A 450 8.815 4.156 5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.192 5.845 3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.272 5.619 4.451 1.00 0.00 H new ATOM 411 N GLU A 451 11.614 4.922 2.227 1.00 0.00 N ATOM 412 CA GLU A 451 12.534 4.246 1.317 1.00 0.00 C ATOM 413 C GLU A 451 13.285 3.122 2.026 1.00 0.00 C ATOM 414 O GLU A 451 13.393 2.009 1.506 1.00 0.00 O ATOM 415 CB GLU A 451 13.527 5.243 0.712 1.00 0.00 C ATOM 416 CG GLU A 451 14.499 4.610 -0.274 1.00 0.00 C ATOM 417 CD GLU A 451 15.533 5.583 -0.798 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.150 6.607 -1.400 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.742 5.327 -0.617 1.00 0.00 O ATOM 0 H GLU A 451 11.803 5.916 2.357 1.00 0.00 H new ATOM 0 HA GLU A 451 11.942 3.808 0.513 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.973 6.034 0.207 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.093 5.714 1.516 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.007 3.776 0.211 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.939 4.198 -1.113 1.00 0.00 H new ATOM 426 N LYS A 452 13.779 3.406 3.224 1.00 0.00 N ATOM 427 CA LYS A 452 14.494 2.406 4.007 1.00 0.00 C ATOM 428 C LYS A 452 13.531 1.348 4.531 1.00 0.00 C ATOM 429 O LYS A 452 13.839 0.155 4.533 1.00 0.00 O ATOM 430 CB LYS A 452 15.230 3.056 5.174 1.00 0.00 C ATOM 431 CG LYS A 452 16.252 4.096 4.748 1.00 0.00 C ATOM 432 CD LYS A 452 16.978 4.688 5.943 1.00 0.00 C ATOM 433 CE LYS A 452 16.015 5.342 6.921 1.00 0.00 C ATOM 434 NZ LYS A 452 15.295 6.493 6.317 1.00 0.00 N ATOM 0 H LYS A 452 13.698 4.318 3.674 1.00 0.00 H new ATOM 0 HA LYS A 452 15.225 1.929 3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.502 3.525 5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.733 2.281 5.752 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.975 3.641 4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.753 4.891 4.194 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.538 3.904 6.453 1.00 0.00 H new ATOM 0 HD3 LYS A 452 17.703 5.425 5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 452 15.291 4.603 7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 452 16.566 5.680 7.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 14.741 6.979 7.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 15.983 7.156 5.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 14.657 6.150 5.571 1.00 0.00 H new ATOM 448 N ASP A 453 12.374 1.803 4.997 1.00 0.00 N ATOM 449 CA ASP A 453 11.350 0.913 5.545 1.00 0.00 C ATOM 450 C ASP A 453 10.795 -0.019 4.476 1.00 0.00 C ATOM 451 O ASP A 453 10.351 -1.128 4.778 1.00 0.00 O ATOM 452 CB ASP A 453 10.208 1.717 6.168 1.00 0.00 C ATOM 453 CG ASP A 453 10.525 2.217 7.563 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.465 3.022 7.712 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.814 1.829 8.513 1.00 0.00 O ATOM 0 H ASP A 453 12.118 2.790 5.007 1.00 0.00 H new ATOM 0 HA ASP A 453 11.825 0.310 6.318 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.979 2.568 5.527 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.313 1.096 6.206 1.00 0.00 H new ATOM 460 N CYS A 454 10.763 0.461 3.241 1.00 0.00 N ATOM 461 CA CYS A 454 10.260 -0.323 2.124 1.00 0.00 C ATOM 462 C CYS A 454 11.236 -1.452 1.806 1.00 0.00 C ATOM 463 O CYS A 454 12.197 -1.273 1.055 1.00 0.00 O ATOM 464 CB CYS A 454 10.065 0.566 0.894 1.00 0.00 C ATOM 465 SG CYS A 454 9.020 -0.173 -0.406 1.00 0.00 S ATOM 0 H CYS A 454 11.082 1.396 2.987 1.00 0.00 H new ATOM 0 HA CYS A 454 9.296 -0.750 2.399 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.620 1.510 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.042 0.800 0.470 1.00 0.00 H new ATOM 470 N LYS A 455 11.038 -2.585 2.458 1.00 0.00 N ATOM 471 CA LYS A 455 11.931 -3.721 2.310 1.00 0.00 C ATOM 472 C LYS A 455 11.548 -4.532 1.087 1.00 0.00 C ATOM 473 O LYS A 455 10.376 -4.611 0.741 1.00 0.00 O ATOM 474 CB LYS A 455 11.884 -4.603 3.558 1.00 0.00 C ATOM 475 CG LYS A 455 12.318 -3.894 4.828 1.00 0.00 C ATOM 476 CD LYS A 455 12.248 -4.823 6.025 1.00 0.00 C ATOM 477 CE LYS A 455 12.670 -4.119 7.302 1.00 0.00 C ATOM 478 NZ LYS A 455 12.600 -5.022 8.481 1.00 0.00 N ATOM 0 H LYS A 455 10.261 -2.743 3.099 1.00 0.00 H new ATOM 0 HA LYS A 455 12.947 -3.348 2.184 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.868 -4.975 3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 455 12.524 -5.472 3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 455 13.336 -3.523 4.711 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.681 -3.027 5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 455 11.231 -5.200 6.135 1.00 0.00 H new ATOM 0 HD3 LYS A 455 12.891 -5.686 5.855 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.688 -3.745 7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 455 12.029 -3.254 7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 12.896 -4.504 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 11.624 -5.359 8.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 13.231 -5.835 8.333 1.00 0.00 H new ATOM 492 N SER A 456 12.533 -5.129 0.439 1.00 0.00 N ATOM 493 CA SER A 456 12.287 -5.942 -0.745 1.00 0.00 C ATOM 494 C SER A 456 11.369 -7.141 -0.438 1.00 0.00 C ATOM 495 O SER A 456 10.389 -7.355 -1.148 1.00 0.00 O ATOM 496 CB SER A 456 13.616 -6.406 -1.340 1.00 0.00 C ATOM 497 OG SER A 456 14.498 -5.308 -1.535 1.00 0.00 O ATOM 0 H SER A 456 13.514 -5.067 0.712 1.00 0.00 H new ATOM 0 HA SER A 456 11.766 -5.326 -1.478 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.080 -7.136 -0.677 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.437 -6.907 -2.291 1.00 0.00 H new ATOM 0 HG SER A 456 15.342 -5.630 -1.915 1.00 0.00 H new ATOM 503 N PRO A 457 11.631 -7.931 0.631 1.00 0.00 N ATOM 504 CA PRO A 457 10.749 -9.045 0.998 1.00 0.00 C ATOM 505 C PRO A 457 9.366 -8.549 1.418 1.00 0.00 C ATOM 506 O PRO A 457 8.376 -9.275 1.334 1.00 0.00 O ATOM 507 CB PRO A 457 11.455 -9.713 2.186 1.00 0.00 C ATOM 508 CG PRO A 457 12.842 -9.166 2.184 1.00 0.00 C ATOM 509 CD PRO A 457 12.747 -7.796 1.582 1.00 0.00 C ATOM 0 HA PRO A 457 10.586 -9.724 0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 457 10.945 -9.487 3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 457 11.461 -10.798 2.080 1.00 0.00 H new ATOM 0 HG2 PRO A 457 13.244 -9.120 3.196 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.511 -9.801 1.603 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.545 -7.036 2.337 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.672 -7.510 1.081 1.00 0.00 H new ATOM 517 N ASP A 458 9.325 -7.321 1.924 1.00 0.00 N ATOM 518 CA ASP A 458 8.088 -6.723 2.415 1.00 0.00 C ATOM 519 C ASP A 458 7.262 -6.128 1.275 1.00 0.00 C ATOM 520 O ASP A 458 6.030 -6.167 1.301 1.00 0.00 O ATOM 521 CB ASP A 458 8.403 -5.624 3.439 1.00 0.00 C ATOM 522 CG ASP A 458 7.172 -5.136 4.186 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.169 -5.880 4.248 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.224 -4.029 4.763 1.00 0.00 O ATOM 0 H ASP A 458 10.142 -6.716 2.005 1.00 0.00 H new ATOM 0 HA ASP A 458 7.505 -7.514 2.887 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.131 -6.002 4.157 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.868 -4.781 2.928 1.00 0.00 H new ATOM 529 N CYS A 459 7.933 -5.474 0.337 1.00 0.00 N ATOM 530 CA CYS A 459 7.239 -4.722 -0.694 1.00 0.00 C ATOM 531 C CYS A 459 8.164 -4.417 -1.868 1.00 0.00 C ATOM 532 O CYS A 459 9.127 -5.139 -2.127 1.00 0.00 O ATOM 533 CB CYS A 459 6.727 -3.412 -0.083 1.00 0.00 C ATOM 534 SG CYS A 459 5.566 -2.472 -1.112 1.00 0.00 S ATOM 0 H CYS A 459 8.951 -5.450 0.270 1.00 0.00 H new ATOM 0 HA CYS A 459 6.407 -5.317 -1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 459 6.242 -3.639 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 459 7.584 -2.776 0.141 1.00 0.00 H new ATOM 539 N LYS A 460 7.880 -3.317 -2.539 1.00 0.00 N ATOM 540 CA LYS A 460 8.675 -2.847 -3.666 1.00 0.00 C ATOM 541 C LYS A 460 8.662 -1.323 -3.700 1.00 0.00 C ATOM 542 O LYS A 460 7.599 -0.701 -3.653 1.00 0.00 O ATOM 543 CB LYS A 460 8.121 -3.388 -4.994 1.00 0.00 C ATOM 544 CG LYS A 460 8.266 -4.891 -5.166 1.00 0.00 C ATOM 545 CD LYS A 460 9.723 -5.297 -5.301 1.00 0.00 C ATOM 546 CE LYS A 460 9.883 -6.806 -5.242 1.00 0.00 C ATOM 547 NZ LYS A 460 9.527 -7.347 -3.903 1.00 0.00 N ATOM 0 H LYS A 460 7.085 -2.717 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 460 9.695 -3.210 -3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.066 -3.126 -5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.632 -2.889 -5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.823 -5.401 -4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 460 7.714 -5.212 -6.049 1.00 0.00 H new ATOM 0 HD2 LYS A 460 10.121 -4.924 -6.245 1.00 0.00 H new ATOM 0 HD3 LYS A 460 10.307 -4.836 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 460 9.251 -7.268 -6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 460 10.913 -7.072 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 10.295 -7.958 -3.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 9.387 -6.561 -3.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 8.650 -7.901 -3.974 1.00 0.00 H new ATOM 561 N TRP A 461 9.838 -0.726 -3.756 1.00 0.00 N ATOM 562 CA TRP A 461 9.945 0.724 -3.809 1.00 0.00 C ATOM 563 C TRP A 461 9.907 1.191 -5.257 1.00 0.00 C ATOM 564 O TRP A 461 10.769 0.814 -6.055 1.00 0.00 O ATOM 565 CB TRP A 461 11.250 1.183 -3.154 1.00 0.00 C ATOM 566 CG TRP A 461 11.343 2.667 -2.951 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.154 3.538 -3.620 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.624 3.446 -1.990 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.981 4.810 -3.131 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.049 4.780 -2.130 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.663 3.149 -1.024 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.547 5.804 -1.336 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.168 4.166 -0.240 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.611 5.481 -0.398 1.00 0.00 C ATOM 0 H TRP A 461 10.731 -1.219 -3.766 1.00 0.00 H new ATOM 0 HA TRP A 461 9.105 1.158 -3.267 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.354 0.688 -2.189 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.088 0.858 -3.771 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.832 3.267 -4.416 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.469 5.643 -3.461 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.312 2.136 -0.893 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.887 6.822 -1.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.424 3.943 0.511 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.205 6.257 0.234 1.00 0.00 H new ATOM 585 N GLU A 462 8.907 1.987 -5.605 1.00 0.00 N ATOM 586 CA GLU A 462 8.789 2.491 -6.965 1.00 0.00 C ATOM 587 C GLU A 462 9.807 3.605 -7.196 1.00 0.00 C ATOM 588 O GLU A 462 10.822 3.404 -7.857 1.00 0.00 O ATOM 589 CB GLU A 462 7.370 3.001 -7.225 1.00 0.00 C ATOM 590 CG GLU A 462 7.129 3.452 -8.658 1.00 0.00 C ATOM 591 CD GLU A 462 5.829 4.213 -8.826 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.189 4.554 -7.808 1.00 0.00 O ATOM 593 OE2 GLU A 462 5.449 4.495 -9.983 1.00 0.00 O ATOM 0 H GLU A 462 8.171 2.296 -4.970 1.00 0.00 H new ATOM 0 HA GLU A 462 8.993 1.677 -7.661 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.660 2.211 -6.979 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.165 3.834 -6.553 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.958 4.083 -8.979 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.121 2.580 -9.312 1.00 0.00 H new ATOM 600 N GLY A 463 9.554 4.755 -6.593 1.00 0.00 N ATOM 601 CA GLY A 463 10.467 5.875 -6.699 1.00 0.00 C ATOM 602 C GLY A 463 9.980 7.052 -5.891 1.00 0.00 C ATOM 603 O GLY A 463 9.995 8.191 -6.355 1.00 0.00 O ATOM 0 H GLY A 463 8.725 4.935 -6.027 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.456 5.576 -6.352 1.00 0.00 H new ATOM 0 HA3 GLY A 463 10.571 6.166 -7.744 1.00 0.00 H new ATOM 607 N GLY A 464 9.473 6.757 -4.707 1.00 0.00 N ATOM 608 CA GLY A 464 8.897 7.778 -3.864 1.00 0.00 C ATOM 609 C GLY A 464 7.890 7.185 -2.907 1.00 0.00 C ATOM 610 O GLY A 464 7.720 7.663 -1.788 1.00 0.00 O ATOM 0 H GLY A 464 9.451 5.817 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.686 8.279 -3.303 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.415 8.535 -4.482 1.00 0.00 H new ATOM 614 N THR A 465 7.208 6.147 -3.364 1.00 0.00 N ATOM 615 CA THR A 465 6.194 5.482 -2.577 1.00 0.00 C ATOM 616 C THR A 465 6.389 3.966 -2.621 1.00 0.00 C ATOM 617 O THR A 465 6.653 3.392 -3.681 1.00 0.00 O ATOM 618 CB THR A 465 4.796 5.835 -3.103 1.00 0.00 C ATOM 619 OG1 THR A 465 4.656 7.260 -3.195 1.00 0.00 O ATOM 620 CG2 THR A 465 3.708 5.276 -2.201 1.00 0.00 C ATOM 0 H THR A 465 7.345 5.745 -4.291 1.00 0.00 H new ATOM 0 HA THR A 465 6.286 5.822 -1.545 1.00 0.00 H new ATOM 0 HB THR A 465 4.686 5.387 -4.091 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.763 7.480 -3.533 1.00 0.00 H new ATOM 0 HG21 THR A 465 2.730 5.544 -2.601 1.00 0.00 H new ATOM 0 HG22 THR A 465 3.796 4.191 -2.154 1.00 0.00 H new ATOM 0 HG23 THR A 465 3.816 5.692 -1.199 1.00 0.00 H new ATOM 628 N CYS A 466 6.250 3.334 -1.466 1.00 0.00 N ATOM 629 CA CYS A 466 6.325 1.888 -1.353 1.00 0.00 C ATOM 630 C CYS A 466 5.024 1.299 -1.894 1.00 0.00 C ATOM 631 O CYS A 466 3.972 1.926 -1.761 1.00 0.00 O ATOM 632 CB CYS A 466 6.539 1.511 0.118 1.00 0.00 C ATOM 633 SG CYS A 466 7.159 -0.177 0.403 1.00 0.00 S ATOM 0 H CYS A 466 6.082 3.811 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 466 7.160 1.490 -1.929 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.241 2.218 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.594 1.628 0.648 1.00 0.00 H new ATOM 638 N LYS A 467 5.093 0.143 -2.554 1.00 0.00 N ATOM 639 CA LYS A 467 3.908 -0.451 -3.179 1.00 0.00 C ATOM 640 C LYS A 467 4.235 -1.801 -3.812 1.00 0.00 C ATOM 641 O LYS A 467 5.181 -1.932 -4.595 1.00 0.00 O ATOM 642 CB LYS A 467 3.316 0.487 -4.239 1.00 0.00 C ATOM 643 CG LYS A 467 4.283 0.854 -5.355 1.00 0.00 C ATOM 644 CD LYS A 467 3.618 1.730 -6.400 1.00 0.00 C ATOM 645 CE LYS A 467 3.171 3.059 -5.813 1.00 0.00 C ATOM 646 NZ LYS A 467 2.623 3.966 -6.854 1.00 0.00 N ATOM 0 H LYS A 467 5.949 -0.399 -2.670 1.00 0.00 H new ATOM 0 HA LYS A 467 3.170 -0.604 -2.392 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.436 0.014 -4.676 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.977 1.401 -3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.144 1.375 -4.936 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.659 -0.054 -5.826 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.312 1.909 -7.221 1.00 0.00 H new ATOM 0 HD3 LYS A 467 2.757 1.208 -6.819 1.00 0.00 H new ATOM 0 HE2 LYS A 467 2.413 2.883 -5.049 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.015 3.540 -5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 2.103 4.743 -6.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.403 4.356 -7.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 1.979 3.434 -7.473 1.00 0.00 H new ATOM 660 N ASP A 468 3.461 -2.804 -3.440 1.00 0.00 N ATOM 661 CA ASP A 468 3.667 -4.158 -3.926 1.00 0.00 C ATOM 662 C ASP A 468 2.649 -4.470 -5.011 1.00 0.00 C ATOM 663 O ASP A 468 1.438 -4.382 -4.730 1.00 0.00 O ATOM 664 CB ASP A 468 3.544 -5.154 -2.767 1.00 0.00 C ATOM 665 CG ASP A 468 3.984 -6.558 -3.133 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.329 -7.200 -3.981 1.00 0.00 O ATOM 667 OD2 ASP A 468 4.983 -7.035 -2.562 1.00 0.00 O ATOM 668 OXT ASP A 468 3.057 -4.765 -6.153 1.00 0.00 O ATOM 0 H ASP A 468 2.676 -2.705 -2.796 1.00 0.00 H new ATOM 0 HA ASP A 468 4.668 -4.244 -4.349 1.00 0.00 H new ATOM 0 HB2 ASP A 468 4.143 -4.800 -1.928 1.00 0.00 H new ATOM 0 HB3 ASP A 468 2.508 -5.182 -2.430 1.00 0.00 H new