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+ 169:sc=-0.00497 (180deg=-0.121) USER MOD Single : A 449 LYS NZ :NH3+ -155:sc= -0.115 (180deg=-0.586) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 157:sc= 1.26 (180deg=0.421) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ 169:sc= -0.0119 (180deg=-0.135) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -148:sc= 1.26 (180deg=-0.289) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 1.481 -1.560 1.915 1.00 0.00 N ATOM 344 CA CYS A 446 2.847 -1.242 2.330 1.00 0.00 C ATOM 345 C CYS A 446 3.203 0.200 1.971 1.00 0.00 C ATOM 346 O CYS A 446 4.325 0.654 2.185 1.00 0.00 O ATOM 347 CB CYS A 446 3.805 -2.237 1.680 1.00 0.00 C ATOM 348 SG CYS A 446 5.344 -2.550 2.605 1.00 0.00 S ATOM 0 HA CYS A 446 2.931 -1.327 3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.283 -3.184 1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.065 -1.871 0.687 1.00 0.00 H new ATOM 353 N LYS A 447 2.198 0.931 1.510 1.00 0.00 N ATOM 354 CA LYS A 447 2.346 2.322 1.128 1.00 0.00 C ATOM 355 C LYS A 447 2.432 3.225 2.356 1.00 0.00 C ATOM 356 O LYS A 447 1.583 3.156 3.248 1.00 0.00 O ATOM 357 CB LYS A 447 1.158 2.712 0.245 1.00 0.00 C ATOM 358 CG LYS A 447 1.123 4.171 -0.147 1.00 0.00 C ATOM 359 CD LYS A 447 -0.048 4.461 -1.076 1.00 0.00 C ATOM 360 CE LYS A 447 -0.076 5.915 -1.523 1.00 0.00 C ATOM 361 NZ LYS A 447 1.101 6.268 -2.358 1.00 0.00 N ATOM 0 H LYS A 447 1.252 0.570 1.391 1.00 0.00 H new ATOM 0 HA LYS A 447 3.275 2.450 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.180 2.106 -0.661 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.235 2.467 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 447 1.044 4.789 0.747 1.00 0.00 H new ATOM 0 HG3 LYS A 447 2.057 4.441 -0.639 1.00 0.00 H new ATOM 0 HD2 LYS A 447 0.015 3.814 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.982 4.220 -0.568 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.989 6.102 -2.088 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.105 6.562 -0.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 0.952 7.201 -2.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 1.953 6.295 -1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 1.223 5.555 -3.105 1.00 0.00 H new ATOM 375 N GLY A 448 3.461 4.064 2.398 1.00 0.00 N ATOM 376 CA GLY A 448 3.629 4.976 3.512 1.00 0.00 C ATOM 377 C GLY A 448 5.048 4.980 4.042 1.00 0.00 C ATOM 378 O GLY A 448 5.569 6.021 4.445 1.00 0.00 O ATOM 0 H GLY A 448 4.182 4.128 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.358 5.984 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.945 4.697 4.313 1.00 0.00 H new ATOM 382 N LYS A 449 5.663 3.806 4.066 1.00 0.00 N ATOM 383 CA LYS A 449 7.019 3.656 4.586 1.00 0.00 C ATOM 384 C LYS A 449 8.063 4.237 3.639 1.00 0.00 C ATOM 385 O LYS A 449 7.958 4.090 2.419 1.00 0.00 O ATOM 386 CB LYS A 449 7.322 2.183 4.847 1.00 0.00 C ATOM 387 CG LYS A 449 6.771 1.677 6.168 1.00 0.00 C ATOM 388 CD LYS A 449 6.953 0.177 6.309 1.00 0.00 C ATOM 389 CE LYS A 449 5.887 -0.586 5.540 1.00 0.00 C ATOM 390 NZ LYS A 449 4.528 -0.341 6.093 1.00 0.00 N ATOM 0 H LYS A 449 5.244 2.939 3.730 1.00 0.00 H new ATOM 0 HA LYS A 449 7.072 4.214 5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.906 1.585 4.036 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.402 2.034 4.832 1.00 0.00 H new ATOM 0 HG2 LYS A 449 7.274 2.184 6.991 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.712 1.924 6.240 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.940 -0.107 5.944 1.00 0.00 H new ATOM 0 HD3 LYS A 449 6.911 -0.099 7.363 1.00 0.00 H new ATOM 0 HE2 LYS A 449 5.912 -0.289 4.492 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.107 -1.653 5.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 3.909 -1.145 5.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 4.587 -0.235 7.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 4.136 0.528 5.678 1.00 0.00 H new ATOM 404 N GLY A 450 9.094 4.845 4.222 1.00 0.00 N ATOM 405 CA GLY A 450 10.207 5.367 3.445 1.00 0.00 C ATOM 406 C GLY A 450 11.039 4.252 2.837 1.00 0.00 C ATOM 407 O GLY A 450 10.725 3.081 3.021 1.00 0.00 O ATOM 0 H GLY A 450 9.178 4.986 5.229 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.827 6.011 2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.838 5.985 4.083 1.00 0.00 H new ATOM 411 N GLU A 451 12.079 4.607 2.094 1.00 0.00 N ATOM 412 CA GLU A 451 12.898 3.612 1.404 1.00 0.00 C ATOM 413 C GLU A 451 13.611 2.693 2.389 1.00 0.00 C ATOM 414 O GLU A 451 13.638 1.478 2.203 1.00 0.00 O ATOM 415 CB GLU A 451 13.921 4.289 0.491 1.00 0.00 C ATOM 416 CG GLU A 451 14.746 3.302 -0.323 1.00 0.00 C ATOM 417 CD GLU A 451 15.762 3.981 -1.214 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.360 4.776 -2.084 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.975 3.724 -1.047 1.00 0.00 O ATOM 0 H GLU A 451 12.377 5.572 1.952 1.00 0.00 H new ATOM 0 HA GLU A 451 12.226 3.006 0.797 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.401 4.964 -0.188 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.591 4.899 1.097 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.261 2.621 0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.079 2.697 -0.937 1.00 0.00 H new ATOM 426 N LYS A 452 14.169 3.272 3.442 1.00 0.00 N ATOM 427 CA LYS A 452 14.872 2.494 4.455 1.00 0.00 C ATOM 428 C LYS A 452 13.899 1.584 5.194 1.00 0.00 C ATOM 429 O LYS A 452 14.213 0.435 5.500 1.00 0.00 O ATOM 430 CB LYS A 452 15.579 3.413 5.447 1.00 0.00 C ATOM 431 CG LYS A 452 16.589 4.350 4.805 1.00 0.00 C ATOM 432 CD LYS A 452 17.355 5.138 5.852 1.00 0.00 C ATOM 433 CE LYS A 452 18.155 4.219 6.760 1.00 0.00 C ATOM 434 NZ LYS A 452 18.853 4.965 7.836 1.00 0.00 N ATOM 0 H LYS A 452 14.149 4.276 3.618 1.00 0.00 H new ATOM 0 HA LYS A 452 15.621 1.881 3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.832 4.006 5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 452 16.087 2.803 6.194 1.00 0.00 H new ATOM 0 HG2 LYS A 452 17.287 3.774 4.198 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.075 5.038 4.134 1.00 0.00 H new ATOM 0 HD2 LYS A 452 18.027 5.842 5.361 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.658 5.726 6.449 1.00 0.00 H new ATOM 0 HE2 LYS A 452 17.488 3.481 7.205 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.887 3.671 6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 19.386 4.299 8.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 19.509 5.652 7.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 18.154 5.468 8.420 1.00 0.00 H new ATOM 448 N ASP A 453 12.723 2.119 5.481 1.00 0.00 N ATOM 449 CA ASP A 453 11.686 1.381 6.192 1.00 0.00 C ATOM 450 C ASP A 453 11.108 0.276 5.317 1.00 0.00 C ATOM 451 O ASP A 453 10.808 -0.819 5.796 1.00 0.00 O ATOM 452 CB ASP A 453 10.567 2.328 6.624 1.00 0.00 C ATOM 453 CG ASP A 453 11.022 3.345 7.649 1.00 0.00 C ATOM 454 OD1 ASP A 453 12.149 3.212 8.174 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.247 4.276 7.948 1.00 0.00 O ATOM 0 H ASP A 453 12.459 3.072 5.230 1.00 0.00 H new ATOM 0 HA ASP A 453 12.139 0.928 7.074 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.180 2.849 5.748 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.744 1.746 7.038 1.00 0.00 H new ATOM 460 N CYS A 454 10.906 0.599 4.047 1.00 0.00 N ATOM 461 CA CYS A 454 10.308 -0.319 3.087 1.00 0.00 C ATOM 462 C CYS A 454 11.148 -1.580 2.938 1.00 0.00 C ATOM 463 O CYS A 454 12.257 -1.542 2.400 1.00 0.00 O ATOM 464 CB CYS A 454 10.172 0.380 1.729 1.00 0.00 C ATOM 465 SG CYS A 454 9.331 -0.602 0.442 1.00 0.00 S ATOM 0 H CYS A 454 11.153 1.507 3.652 1.00 0.00 H new ATOM 0 HA CYS A 454 9.323 -0.610 3.453 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.625 1.312 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.167 0.645 1.371 1.00 0.00 H new ATOM 470 N LYS A 455 10.588 -2.708 3.357 1.00 0.00 N ATOM 471 CA LYS A 455 11.255 -3.988 3.190 1.00 0.00 C ATOM 472 C LYS A 455 11.214 -4.386 1.724 1.00 0.00 C ATOM 473 O LYS A 455 10.140 -4.488 1.138 1.00 0.00 O ATOM 474 CB LYS A 455 10.584 -5.064 4.047 1.00 0.00 C ATOM 475 CG LYS A 455 10.662 -4.797 5.542 1.00 0.00 C ATOM 476 CD LYS A 455 10.002 -5.908 6.341 1.00 0.00 C ATOM 477 CE LYS A 455 8.502 -5.953 6.101 1.00 0.00 C ATOM 478 NZ LYS A 455 7.883 -7.170 6.690 1.00 0.00 N ATOM 0 H LYS A 455 9.677 -2.760 3.813 1.00 0.00 H new ATOM 0 HA LYS A 455 12.291 -3.894 3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 455 9.537 -5.145 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.049 -6.026 3.835 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.706 -4.702 5.842 1.00 0.00 H new ATOM 0 HG3 LYS A 455 10.178 -3.847 5.769 1.00 0.00 H new ATOM 0 HD2 LYS A 455 10.444 -6.866 6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 455 10.197 -5.759 7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 455 8.039 -5.065 6.531 1.00 0.00 H new ATOM 0 HE3 LYS A 455 8.305 -5.928 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 6.871 -6.998 6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 7.993 -7.968 6.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 8.351 -7.396 7.591 1.00 0.00 H new ATOM 492 N SER A 456 12.381 -4.498 1.115 1.00 0.00 N ATOM 493 CA SER A 456 12.481 -4.744 -0.318 1.00 0.00 C ATOM 494 C SER A 456 11.904 -6.111 -0.716 1.00 0.00 C ATOM 495 O SER A 456 11.079 -6.182 -1.629 1.00 0.00 O ATOM 496 CB SER A 456 13.940 -4.608 -0.772 1.00 0.00 C ATOM 497 OG SER A 456 14.058 -4.642 -2.185 1.00 0.00 O ATOM 0 H SER A 456 13.280 -4.422 1.592 1.00 0.00 H new ATOM 0 HA SER A 456 11.878 -3.992 -0.827 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.352 -3.672 -0.395 1.00 0.00 H new ATOM 0 HB3 SER A 456 14.532 -5.414 -0.338 1.00 0.00 H new ATOM 0 HG SER A 456 15.001 -4.551 -2.437 1.00 0.00 H new ATOM 503 N PRO A 457 12.295 -7.221 -0.050 1.00 0.00 N ATOM 504 CA PRO A 457 11.748 -8.545 -0.372 1.00 0.00 C ATOM 505 C PRO A 457 10.241 -8.600 -0.150 1.00 0.00 C ATOM 506 O PRO A 457 9.530 -9.394 -0.770 1.00 0.00 O ATOM 507 CB PRO A 457 12.463 -9.485 0.602 1.00 0.00 C ATOM 508 CG PRO A 457 12.933 -8.604 1.706 1.00 0.00 C ATOM 509 CD PRO A 457 13.260 -7.290 1.066 1.00 0.00 C ATOM 0 HA PRO A 457 11.904 -8.808 -1.418 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.789 -10.258 0.972 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.298 -9.994 0.120 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.163 -8.487 2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.808 -9.028 2.199 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.135 -6.459 1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.291 -7.258 0.712 1.00 0.00 H new ATOM 517 N ASP A 458 9.779 -7.802 0.799 1.00 0.00 N ATOM 518 CA ASP A 458 8.388 -7.792 1.195 1.00 0.00 C ATOM 519 C ASP A 458 7.545 -6.880 0.314 1.00 0.00 C ATOM 520 O ASP A 458 6.394 -7.196 0.018 1.00 0.00 O ATOM 521 CB ASP A 458 8.272 -7.354 2.651 1.00 0.00 C ATOM 522 CG ASP A 458 8.726 -8.423 3.626 1.00 0.00 C ATOM 523 OD1 ASP A 458 9.878 -8.884 3.521 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.932 -8.796 4.516 1.00 0.00 O ATOM 0 H ASP A 458 10.362 -7.143 1.315 1.00 0.00 H new ATOM 0 HA ASP A 458 8.005 -8.806 1.077 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.868 -6.454 2.803 1.00 0.00 H new ATOM 0 HB3 ASP A 458 7.236 -7.091 2.865 1.00 0.00 H new ATOM 529 N CYS A 459 8.077 -5.713 -0.033 1.00 0.00 N ATOM 530 CA CYS A 459 7.308 -4.720 -0.777 1.00 0.00 C ATOM 531 C CYS A 459 8.166 -4.090 -1.868 1.00 0.00 C ATOM 532 O CYS A 459 9.363 -3.883 -1.683 1.00 0.00 O ATOM 533 CB CYS A 459 6.795 -3.622 0.165 1.00 0.00 C ATOM 534 SG CYS A 459 6.085 -4.229 1.733 1.00 0.00 S ATOM 0 H CYS A 459 9.032 -5.432 0.187 1.00 0.00 H new ATOM 0 HA CYS A 459 6.458 -5.225 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.618 -2.945 0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.038 -3.038 -0.359 1.00 0.00 H new ATOM 539 N LYS A 460 7.549 -3.779 -2.998 1.00 0.00 N ATOM 540 CA LYS A 460 8.250 -3.145 -4.109 1.00 0.00 C ATOM 541 C LYS A 460 8.379 -1.651 -3.874 1.00 0.00 C ATOM 542 O LYS A 460 7.513 -1.027 -3.262 1.00 0.00 O ATOM 543 CB LYS A 460 7.532 -3.396 -5.445 1.00 0.00 C ATOM 544 CG LYS A 460 7.736 -4.793 -6.015 1.00 0.00 C ATOM 545 CD LYS A 460 7.168 -5.856 -5.094 1.00 0.00 C ATOM 546 CE LYS A 460 7.405 -7.258 -5.624 1.00 0.00 C ATOM 547 NZ LYS A 460 8.847 -7.604 -5.653 1.00 0.00 N ATOM 0 H LYS A 460 6.560 -3.956 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 460 9.244 -3.590 -4.164 1.00 0.00 H new ATOM 0 HB2 LYS A 460 6.464 -3.225 -5.308 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.881 -2.665 -6.174 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.257 -4.862 -6.992 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.800 -4.973 -6.168 1.00 0.00 H new ATOM 0 HD2 LYS A 460 7.622 -5.760 -4.108 1.00 0.00 H new ATOM 0 HD3 LYS A 460 6.098 -5.692 -4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 460 6.872 -7.976 -5.001 1.00 0.00 H new ATOM 0 HE3 LYS A 460 6.992 -7.340 -6.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 8.956 -8.621 -5.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 9.319 -7.061 -6.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 9.278 -7.373 -4.735 1.00 0.00 H new ATOM 561 N TRP A 461 9.462 -1.082 -4.370 1.00 0.00 N ATOM 562 CA TRP A 461 9.699 0.347 -4.238 1.00 0.00 C ATOM 563 C TRP A 461 9.502 1.046 -5.579 1.00 0.00 C ATOM 564 O TRP A 461 10.174 0.721 -6.557 1.00 0.00 O ATOM 565 CB TRP A 461 11.119 0.606 -3.724 1.00 0.00 C ATOM 566 CG TRP A 461 11.373 2.042 -3.370 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.211 2.909 -4.007 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.797 2.768 -2.279 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.170 4.137 -3.394 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.314 4.076 -2.328 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.892 2.444 -1.270 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.948 5.054 -1.406 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.534 3.411 -0.356 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.058 4.705 -0.430 1.00 0.00 C ATOM 0 H TRP A 461 10.194 -1.587 -4.869 1.00 0.00 H new ATOM 0 HA TRP A 461 8.982 0.748 -3.521 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.298 -0.014 -2.846 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.835 0.295 -4.485 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.817 2.666 -4.867 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.694 4.962 -3.686 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.477 1.449 -1.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.354 6.053 -1.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.837 3.165 0.431 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.754 5.442 0.298 1.00 0.00 H new ATOM 585 N GLU A 462 8.608 2.025 -5.613 1.00 0.00 N ATOM 586 CA GLU A 462 8.377 2.804 -6.825 1.00 0.00 C ATOM 587 C GLU A 462 9.387 3.957 -6.905 1.00 0.00 C ATOM 588 O GLU A 462 10.551 3.791 -6.543 1.00 0.00 O ATOM 589 CB GLU A 462 6.933 3.323 -6.851 1.00 0.00 C ATOM 590 CG GLU A 462 6.436 3.694 -8.242 1.00 0.00 C ATOM 591 CD GLU A 462 5.014 4.211 -8.236 1.00 0.00 C ATOM 592 OE1 GLU A 462 4.758 5.265 -7.619 1.00 0.00 O ATOM 593 OE2 GLU A 462 4.145 3.563 -8.853 1.00 0.00 O ATOM 0 H GLU A 462 8.031 2.299 -4.818 1.00 0.00 H new ATOM 0 HA GLU A 462 8.520 2.167 -7.698 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.276 2.561 -6.432 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.860 4.197 -6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.092 4.453 -8.667 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.498 2.820 -8.890 1.00 0.00 H new ATOM 600 N GLY A 463 8.924 5.146 -7.274 1.00 0.00 N ATOM 601 CA GLY A 463 9.792 6.306 -7.272 1.00 0.00 C ATOM 602 C GLY A 463 10.060 6.777 -5.860 1.00 0.00 C ATOM 603 O GLY A 463 11.196 7.073 -5.492 1.00 0.00 O ATOM 0 H GLY A 463 7.966 5.326 -7.573 1.00 0.00 H new ATOM 0 HA2 GLY A 463 10.734 6.061 -7.763 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.332 7.110 -7.847 1.00 0.00 H new ATOM 607 N GLY A 464 9.007 6.790 -5.062 1.00 0.00 N ATOM 608 CA GLY A 464 9.114 7.163 -3.671 1.00 0.00 C ATOM 609 C GLY A 464 7.946 6.623 -2.881 1.00 0.00 C ATOM 610 O GLY A 464 7.334 7.332 -2.086 1.00 0.00 O ATOM 0 H GLY A 464 8.063 6.544 -5.361 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.047 6.780 -3.258 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.148 8.249 -3.582 1.00 0.00 H new ATOM 614 N THR A 465 7.591 5.380 -3.163 1.00 0.00 N ATOM 615 CA THR A 465 6.449 4.744 -2.536 1.00 0.00 C ATOM 616 C THR A 465 6.674 3.245 -2.388 1.00 0.00 C ATOM 617 O THR A 465 6.967 2.551 -3.364 1.00 0.00 O ATOM 618 CB THR A 465 5.172 4.973 -3.355 1.00 0.00 C ATOM 619 OG1 THR A 465 4.906 6.374 -3.480 1.00 0.00 O ATOM 620 CG2 THR A 465 3.983 4.279 -2.716 1.00 0.00 C ATOM 0 H THR A 465 8.085 4.788 -3.830 1.00 0.00 H new ATOM 0 HA THR A 465 6.332 5.194 -1.550 1.00 0.00 H new ATOM 0 HB THR A 465 5.328 4.548 -4.346 1.00 0.00 H new ATOM 0 HG1 THR A 465 4.090 6.506 -4.006 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.091 4.458 -3.317 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.174 3.207 -2.660 1.00 0.00 H new ATOM 0 HG23 THR A 465 3.829 4.673 -1.711 1.00 0.00 H new ATOM 628 N CYS A 466 6.459 2.755 -1.181 1.00 0.00 N ATOM 629 CA CYS A 466 6.507 1.332 -0.901 1.00 0.00 C ATOM 630 C CYS A 466 5.158 0.726 -1.254 1.00 0.00 C ATOM 631 O CYS A 466 4.125 1.329 -0.971 1.00 0.00 O ATOM 632 CB CYS A 466 6.810 1.104 0.584 1.00 0.00 C ATOM 633 SG CYS A 466 7.382 -0.573 1.005 1.00 0.00 S ATOM 0 H CYS A 466 6.246 3.332 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 466 7.292 0.861 -1.492 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.569 1.820 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.910 1.320 1.160 1.00 0.00 H new ATOM 638 N LYS A 467 5.151 -0.417 -1.922 1.00 0.00 N ATOM 639 CA LYS A 467 3.891 -1.044 -2.296 1.00 0.00 C ATOM 640 C LYS A 467 4.062 -2.527 -2.596 1.00 0.00 C ATOM 641 O LYS A 467 4.980 -2.937 -3.304 1.00 0.00 O ATOM 642 CB LYS A 467 3.240 -0.328 -3.488 1.00 0.00 C ATOM 643 CG LYS A 467 4.104 -0.244 -4.735 1.00 0.00 C ATOM 644 CD LYS A 467 3.342 0.418 -5.871 1.00 0.00 C ATOM 645 CE LYS A 467 4.180 0.515 -7.133 1.00 0.00 C ATOM 646 NZ LYS A 467 3.403 1.079 -8.266 1.00 0.00 N ATOM 0 H LYS A 467 5.988 -0.923 -2.213 1.00 0.00 H new ATOM 0 HA LYS A 467 3.227 -0.952 -1.437 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.313 -0.843 -3.740 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.970 0.683 -3.182 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.010 0.323 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.418 -1.244 -5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 467 2.436 -0.150 -6.080 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.029 1.416 -5.565 1.00 0.00 H new ATOM 0 HE2 LYS A 467 5.053 1.140 -6.943 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.549 -0.475 -7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 3.739 0.664 -9.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.395 0.858 -8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.530 2.111 -8.295 1.00 0.00 H new ATOM 660 N ASP A 468 3.149 -3.319 -2.060 1.00 0.00 N ATOM 661 CA ASP A 468 3.140 -4.757 -2.279 1.00 0.00 C ATOM 662 C ASP A 468 1.822 -5.170 -2.914 1.00 0.00 C ATOM 663 O ASP A 468 0.772 -4.618 -2.516 1.00 0.00 O ATOM 664 CB ASP A 468 3.347 -5.500 -0.954 1.00 0.00 C ATOM 665 CG ASP A 468 3.121 -6.997 -1.069 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.780 -7.646 -1.910 1.00 0.00 O ATOM 667 OD2 ASP A 468 2.295 -7.538 -0.299 1.00 0.00 O ATOM 668 OXT ASP A 468 1.838 -6.011 -3.836 1.00 0.00 O ATOM 0 H ASP A 468 2.394 -2.985 -1.461 1.00 0.00 H new ATOM 0 HA ASP A 468 3.957 -5.019 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 468 4.361 -5.318 -0.597 1.00 0.00 H new ATOM 0 HB3 ASP A 468 2.667 -5.092 -0.206 1.00 0.00 H new