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+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 LYS NZ :NH3+ -136:sc= -0.536 (180deg=-2.35!) USER MOD Single : A 452 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0665) USER MOD Single : A 455 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.042) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -103:sc= 1.28 (180deg=-0.498) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.513 -1.843 2.848 1.00 0.00 N ATOM 344 CA CYS A 446 3.633 -1.009 2.463 1.00 0.00 C ATOM 345 C CYS A 446 3.251 0.471 2.491 1.00 0.00 C ATOM 346 O CYS A 446 3.804 1.249 3.269 1.00 0.00 O ATOM 347 CB CYS A 446 4.059 -1.419 1.060 1.00 0.00 C ATOM 348 SG CYS A 446 3.894 -3.208 0.761 1.00 0.00 S ATOM 0 HA CYS A 446 4.454 -1.145 3.167 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.457 -0.877 0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.096 -1.124 0.900 1.00 0.00 H new ATOM 353 N LYS A 447 2.251 0.809 1.678 1.00 0.00 N ATOM 354 CA LYS A 447 1.661 2.145 1.597 1.00 0.00 C ATOM 355 C LYS A 447 2.647 3.286 1.844 1.00 0.00 C ATOM 356 O LYS A 447 2.549 4.013 2.837 1.00 0.00 O ATOM 357 CB LYS A 447 0.478 2.257 2.544 1.00 0.00 C ATOM 358 CG LYS A 447 -0.365 3.492 2.304 1.00 0.00 C ATOM 359 CD LYS A 447 -1.414 3.658 3.378 1.00 0.00 C ATOM 360 CE LYS A 447 -2.258 4.893 3.135 1.00 0.00 C ATOM 361 NZ LYS A 447 -3.337 5.029 4.143 1.00 0.00 N ATOM 0 H LYS A 447 1.817 0.143 1.040 1.00 0.00 H new ATOM 0 HA LYS A 447 1.329 2.259 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 447 -0.149 1.371 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.843 2.268 3.571 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.276 4.373 2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 447 -0.848 3.422 1.329 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -2.054 2.776 3.404 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.932 3.730 4.353 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -1.623 5.778 3.161 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -2.696 4.844 2.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -3.893 5.885 3.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -3.958 4.196 4.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -2.918 5.101 5.092 1.00 0.00 H new ATOM 375 N GLY A 448 3.461 3.536 0.835 1.00 0.00 N ATOM 376 CA GLY A 448 4.314 4.716 0.797 1.00 0.00 C ATOM 377 C GLY A 448 5.120 4.979 2.061 1.00 0.00 C ATOM 378 O GLY A 448 5.420 6.133 2.364 1.00 0.00 O ATOM 0 H GLY A 448 3.552 2.930 0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 448 5.005 4.617 -0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 448 3.691 5.588 0.595 1.00 0.00 H new ATOM 382 N LYS A 449 5.573 3.933 2.737 1.00 0.00 N ATOM 383 CA LYS A 449 6.471 4.127 3.863 1.00 0.00 C ATOM 384 C LYS A 449 7.898 4.213 3.344 1.00 0.00 C ATOM 385 O LYS A 449 8.190 3.686 2.274 1.00 0.00 O ATOM 386 CB LYS A 449 6.321 3.013 4.906 1.00 0.00 C ATOM 387 CG LYS A 449 6.837 1.657 4.464 1.00 0.00 C ATOM 388 CD LYS A 449 6.763 0.625 5.586 1.00 0.00 C ATOM 389 CE LYS A 449 5.368 0.030 5.751 1.00 0.00 C ATOM 390 NZ LYS A 449 4.417 0.958 6.423 1.00 0.00 N ATOM 0 H LYS A 449 5.339 2.962 2.531 1.00 0.00 H new ATOM 0 HA LYS A 449 6.213 5.058 4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.849 3.309 5.813 1.00 0.00 H new ATOM 0 HB3 LYS A 449 5.267 2.918 5.167 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.255 1.308 3.611 1.00 0.00 H new ATOM 0 HG3 LYS A 449 7.869 1.754 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.473 -0.177 5.384 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.067 1.091 6.523 1.00 0.00 H new ATOM 0 HE2 LYS A 449 4.975 -0.238 4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 449 5.438 -0.892 6.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 3.866 0.436 7.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 4.948 1.721 6.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 3.772 1.366 5.716 1.00 0.00 H new ATOM 404 N GLY A 450 8.739 4.968 4.038 1.00 0.00 N ATOM 405 CA GLY A 450 10.098 5.209 3.579 1.00 0.00 C ATOM 406 C GLY A 450 10.886 3.938 3.340 1.00 0.00 C ATOM 407 O GLY A 450 10.611 2.912 3.954 1.00 0.00 O ATOM 0 H GLY A 450 8.503 5.423 4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 450 10.065 5.786 2.655 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.620 5.818 4.317 1.00 0.00 H new ATOM 411 N GLU A 451 11.833 4.004 2.412 1.00 0.00 N ATOM 412 CA GLU A 451 12.632 2.850 2.014 1.00 0.00 C ATOM 413 C GLU A 451 13.355 2.221 3.207 1.00 0.00 C ATOM 414 O GLU A 451 13.545 1.009 3.260 1.00 0.00 O ATOM 415 CB GLU A 451 13.641 3.266 0.945 1.00 0.00 C ATOM 416 CG GLU A 451 14.457 2.116 0.382 1.00 0.00 C ATOM 417 CD GLU A 451 15.512 2.579 -0.599 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.358 3.413 -0.212 1.00 0.00 O ATOM 419 OE2 GLU A 451 15.505 2.107 -1.755 1.00 0.00 O ATOM 0 H GLU A 451 12.070 4.861 1.913 1.00 0.00 H new ATOM 0 HA GLU A 451 11.957 2.097 1.607 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.109 3.754 0.128 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.320 4.006 1.370 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.937 1.581 1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.790 1.410 -0.113 1.00 0.00 H new ATOM 426 N LYS A 452 13.753 3.045 4.164 1.00 0.00 N ATOM 427 CA LYS A 452 14.426 2.545 5.357 1.00 0.00 C ATOM 428 C LYS A 452 13.505 1.600 6.125 1.00 0.00 C ATOM 429 O LYS A 452 13.930 0.540 6.587 1.00 0.00 O ATOM 430 CB LYS A 452 14.876 3.707 6.243 1.00 0.00 C ATOM 431 CG LYS A 452 15.852 4.645 5.549 1.00 0.00 C ATOM 432 CD LYS A 452 17.156 3.943 5.208 1.00 0.00 C ATOM 433 CE LYS A 452 17.943 4.704 4.152 1.00 0.00 C ATOM 434 NZ LYS A 452 18.167 6.124 4.521 1.00 0.00 N ATOM 0 H LYS A 452 13.624 4.057 4.141 1.00 0.00 H new ATOM 0 HA LYS A 452 15.312 1.988 5.053 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.001 4.274 6.561 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.343 3.309 7.144 1.00 0.00 H new ATOM 0 HG2 LYS A 452 15.398 5.034 4.637 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.056 5.500 6.193 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.761 3.840 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.944 2.936 4.849 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.906 4.216 3.999 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.409 4.659 3.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.858 6.547 3.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 17.269 6.645 4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 18.531 6.177 5.494 1.00 0.00 H new ATOM 448 N ASP A 453 12.225 1.939 6.154 1.00 0.00 N ATOM 449 CA ASP A 453 11.215 1.081 6.761 1.00 0.00 C ATOM 450 C ASP A 453 10.799 -0.027 5.801 1.00 0.00 C ATOM 451 O ASP A 453 10.636 -1.178 6.200 1.00 0.00 O ATOM 452 CB ASP A 453 9.973 1.890 7.156 1.00 0.00 C ATOM 453 CG ASP A 453 10.186 2.754 8.379 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.449 2.199 9.465 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.071 3.993 8.265 1.00 0.00 O ATOM 0 H ASP A 453 11.858 2.807 5.762 1.00 0.00 H new ATOM 0 HA ASP A 453 11.657 0.640 7.655 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.679 2.523 6.319 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.146 1.205 7.343 1.00 0.00 H new ATOM 460 N CYS A 454 10.511 0.358 4.566 1.00 0.00 N ATOM 461 CA CYS A 454 9.972 -0.561 3.578 1.00 0.00 C ATOM 462 C CYS A 454 11.078 -1.343 2.880 1.00 0.00 C ATOM 463 O CYS A 454 11.903 -0.778 2.164 1.00 0.00 O ATOM 464 CB CYS A 454 9.136 0.206 2.555 1.00 0.00 C ATOM 465 SG CYS A 454 7.634 -0.688 2.042 1.00 0.00 S ATOM 0 H CYS A 454 10.644 1.310 4.224 1.00 0.00 H new ATOM 0 HA CYS A 454 9.337 -1.280 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 454 8.851 1.170 2.977 1.00 0.00 H new ATOM 0 HB3 CYS A 454 9.747 0.411 1.676 1.00 0.00 H new ATOM 470 N LYS A 455 11.066 -2.652 3.061 1.00 0.00 N ATOM 471 CA LYS A 455 12.059 -3.517 2.445 1.00 0.00 C ATOM 472 C LYS A 455 11.598 -3.977 1.072 1.00 0.00 C ATOM 473 O LYS A 455 10.428 -4.299 0.880 1.00 0.00 O ATOM 474 CB LYS A 455 12.336 -4.720 3.342 1.00 0.00 C ATOM 475 CG LYS A 455 12.856 -4.333 4.715 1.00 0.00 C ATOM 476 CD LYS A 455 14.180 -3.592 4.619 1.00 0.00 C ATOM 477 CE LYS A 455 14.548 -2.928 5.936 1.00 0.00 C ATOM 478 NZ LYS A 455 14.615 -3.899 7.060 1.00 0.00 N ATOM 0 H LYS A 455 10.377 -3.142 3.632 1.00 0.00 H new ATOM 0 HA LYS A 455 12.981 -2.949 2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.419 -5.298 3.457 1.00 0.00 H new ATOM 0 HB3 LYS A 455 13.063 -5.369 2.854 1.00 0.00 H new ATOM 0 HG2 LYS A 455 12.122 -3.705 5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 455 12.982 -5.228 5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 455 14.967 -4.289 4.330 1.00 0.00 H new ATOM 0 HD3 LYS A 455 14.119 -2.837 3.835 1.00 0.00 H new ATOM 0 HE2 LYS A 455 15.512 -2.430 5.832 1.00 0.00 H new ATOM 0 HE3 LYS A 455 13.814 -2.157 6.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 14.983 -3.423 7.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 13.663 -4.269 7.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 15.246 -4.685 6.803 1.00 0.00 H new ATOM 492 N SER A 456 12.530 -4.014 0.128 1.00 0.00 N ATOM 493 CA SER A 456 12.239 -4.434 -1.240 1.00 0.00 C ATOM 494 C SER A 456 11.673 -5.867 -1.296 1.00 0.00 C ATOM 495 O SER A 456 10.656 -6.097 -1.947 1.00 0.00 O ATOM 496 CB SER A 456 13.500 -4.316 -2.104 1.00 0.00 C ATOM 497 OG SER A 456 13.204 -4.450 -3.484 1.00 0.00 O ATOM 0 H SER A 456 13.504 -3.756 0.286 1.00 0.00 H new ATOM 0 HA SER A 456 11.470 -3.770 -1.636 1.00 0.00 H new ATOM 0 HB2 SER A 456 13.975 -3.351 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 456 14.216 -5.083 -1.809 1.00 0.00 H new ATOM 0 HG SER A 456 14.030 -4.368 -4.005 1.00 0.00 H new ATOM 503 N PRO A 457 12.302 -6.862 -0.623 1.00 0.00 N ATOM 504 CA PRO A 457 11.791 -8.240 -0.620 1.00 0.00 C ATOM 505 C PRO A 457 10.366 -8.322 -0.068 1.00 0.00 C ATOM 506 O PRO A 457 9.587 -9.202 -0.443 1.00 0.00 O ATOM 507 CB PRO A 457 12.766 -8.996 0.296 1.00 0.00 C ATOM 508 CG PRO A 457 13.471 -7.943 1.077 1.00 0.00 C ATOM 509 CD PRO A 457 13.533 -6.742 0.183 1.00 0.00 C ATOM 0 HA PRO A 457 11.737 -8.654 -1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 457 12.234 -9.683 0.954 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.470 -9.592 -0.285 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.936 -7.716 1.999 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.471 -8.271 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.552 -5.814 0.755 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.426 -6.750 -0.442 1.00 0.00 H new ATOM 517 N ASP A 458 10.037 -7.408 0.839 1.00 0.00 N ATOM 518 CA ASP A 458 8.717 -7.370 1.457 1.00 0.00 C ATOM 519 C ASP A 458 7.717 -6.616 0.583 1.00 0.00 C ATOM 520 O ASP A 458 6.548 -6.995 0.490 1.00 0.00 O ATOM 521 CB ASP A 458 8.799 -6.698 2.832 1.00 0.00 C ATOM 522 CG ASP A 458 7.496 -6.763 3.615 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.652 -7.639 3.332 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.328 -5.958 4.557 1.00 0.00 O ATOM 0 H ASP A 458 10.672 -6.679 1.164 1.00 0.00 H new ATOM 0 HA ASP A 458 8.372 -8.398 1.569 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.588 -7.174 3.414 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.084 -5.654 2.702 1.00 0.00 H new ATOM 529 N CYS A 459 8.157 -5.498 0.021 1.00 0.00 N ATOM 530 CA CYS A 459 7.273 -4.608 -0.715 1.00 0.00 C ATOM 531 C CYS A 459 7.963 -4.031 -1.941 1.00 0.00 C ATOM 532 O CYS A 459 9.172 -3.810 -1.932 1.00 0.00 O ATOM 533 CB CYS A 459 6.824 -3.470 0.191 1.00 0.00 C ATOM 534 SG CYS A 459 5.633 -3.955 1.476 1.00 0.00 S ATOM 0 H CYS A 459 9.127 -5.186 0.062 1.00 0.00 H new ATOM 0 HA CYS A 459 6.411 -5.187 -1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.701 -3.037 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.378 -2.688 -0.423 1.00 0.00 H new ATOM 539 N LYS A 460 7.188 -3.745 -2.979 1.00 0.00 N ATOM 540 CA LYS A 460 7.739 -3.162 -4.187 1.00 0.00 C ATOM 541 C LYS A 460 7.961 -1.665 -4.005 1.00 0.00 C ATOM 542 O LYS A 460 7.101 -0.954 -3.474 1.00 0.00 O ATOM 543 CB LYS A 460 6.822 -3.413 -5.381 1.00 0.00 C ATOM 544 CG LYS A 460 7.396 -2.898 -6.691 1.00 0.00 C ATOM 545 CD LYS A 460 6.395 -3.005 -7.823 1.00 0.00 C ATOM 546 CE LYS A 460 5.110 -2.272 -7.490 1.00 0.00 C ATOM 547 NZ LYS A 460 4.220 -2.147 -8.667 1.00 0.00 N ATOM 0 H LYS A 460 6.181 -3.908 -3.006 1.00 0.00 H new ATOM 0 HA LYS A 460 8.699 -3.640 -4.383 1.00 0.00 H new ATOM 0 HB2 LYS A 460 6.634 -4.483 -5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 460 5.860 -2.934 -5.200 1.00 0.00 H new ATOM 0 HG2 LYS A 460 7.700 -1.858 -6.571 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.292 -3.465 -6.943 1.00 0.00 H new ATOM 0 HD2 LYS A 460 6.827 -2.591 -8.734 1.00 0.00 H new ATOM 0 HD3 LYS A 460 6.177 -4.054 -8.021 1.00 0.00 H new ATOM 0 HE2 LYS A 460 4.586 -2.802 -6.695 1.00 0.00 H new ATOM 0 HE3 LYS A 460 5.348 -1.279 -7.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 4.279 -1.180 -9.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 4.516 -2.824 -9.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 3.240 -2.349 -8.384 1.00 0.00 H new ATOM 561 N TRP A 461 9.115 -1.203 -4.455 1.00 0.00 N ATOM 562 CA TRP A 461 9.476 0.199 -4.359 1.00 0.00 C ATOM 563 C TRP A 461 9.384 0.853 -5.734 1.00 0.00 C ATOM 564 O TRP A 461 9.880 0.304 -6.720 1.00 0.00 O ATOM 565 CB TRP A 461 10.899 0.326 -3.809 1.00 0.00 C ATOM 566 CG TRP A 461 11.253 1.710 -3.357 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.184 2.540 -3.906 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.701 2.409 -2.238 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.233 3.718 -3.202 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.334 3.662 -2.174 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.729 2.101 -1.285 1.00 0.00 C ATOM 572 CZ2 TRP A 461 11.027 4.599 -1.196 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.428 3.034 -0.319 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.075 4.270 -0.279 1.00 0.00 C ATOM 0 H TRP A 461 9.825 -1.788 -4.896 1.00 0.00 H new ATOM 0 HA TRP A 461 8.786 0.704 -3.683 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.017 -0.361 -2.971 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.605 0.014 -4.579 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.793 2.306 -4.767 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.843 4.508 -3.413 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.222 1.148 -1.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.526 5.556 -1.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.677 2.805 0.422 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.816 4.979 0.494 1.00 0.00 H new ATOM 585 N GLU A 462 8.741 2.008 -5.805 1.00 0.00 N ATOM 586 CA GLU A 462 8.596 2.714 -7.069 1.00 0.00 C ATOM 587 C GLU A 462 9.017 4.176 -6.942 1.00 0.00 C ATOM 588 O GLU A 462 8.176 5.068 -6.836 1.00 0.00 O ATOM 589 CB GLU A 462 7.159 2.627 -7.592 1.00 0.00 C ATOM 590 CG GLU A 462 6.799 1.272 -8.181 1.00 0.00 C ATOM 591 CD GLU A 462 5.533 1.321 -9.014 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.472 2.145 -9.953 1.00 0.00 O ATOM 593 OE2 GLU A 462 4.600 0.539 -8.746 1.00 0.00 O ATOM 0 H GLU A 462 8.313 2.475 -5.006 1.00 0.00 H new ATOM 0 HA GLU A 462 9.257 2.226 -7.786 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.472 2.852 -6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.013 3.394 -8.353 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.624 0.917 -8.799 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.672 0.550 -7.374 1.00 0.00 H new ATOM 600 N GLY A 463 10.327 4.409 -6.982 1.00 0.00 N ATOM 601 CA GLY A 463 10.864 5.762 -6.938 1.00 0.00 C ATOM 602 C GLY A 463 10.832 6.377 -5.552 1.00 0.00 C ATOM 603 O GLY A 463 11.879 6.699 -4.987 1.00 0.00 O ATOM 0 H GLY A 463 11.034 3.677 -7.045 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.893 5.749 -7.298 1.00 0.00 H new ATOM 0 HA3 GLY A 463 10.295 6.393 -7.621 1.00 0.00 H new ATOM 607 N GLY A 464 9.638 6.558 -5.010 1.00 0.00 N ATOM 608 CA GLY A 464 9.501 7.161 -3.701 1.00 0.00 C ATOM 609 C GLY A 464 8.183 6.805 -3.055 1.00 0.00 C ATOM 610 O GLY A 464 7.598 7.603 -2.323 1.00 0.00 O ATOM 0 H GLY A 464 8.758 6.297 -5.455 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.320 6.832 -3.062 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.582 8.244 -3.790 1.00 0.00 H new ATOM 614 N THR A 465 7.744 5.581 -3.283 1.00 0.00 N ATOM 615 CA THR A 465 6.518 5.084 -2.691 1.00 0.00 C ATOM 616 C THR A 465 6.540 3.563 -2.662 1.00 0.00 C ATOM 617 O THR A 465 7.098 2.919 -3.554 1.00 0.00 O ATOM 618 CB THR A 465 5.262 5.580 -3.446 1.00 0.00 C ATOM 619 OG1 THR A 465 4.079 5.080 -2.808 1.00 0.00 O ATOM 620 CG2 THR A 465 5.274 5.143 -4.905 1.00 0.00 C ATOM 0 H THR A 465 8.224 4.908 -3.880 1.00 0.00 H new ATOM 0 HA THR A 465 6.462 5.473 -1.675 1.00 0.00 H new ATOM 0 HB THR A 465 5.268 6.670 -3.417 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.288 5.399 -3.290 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.376 5.510 -5.402 1.00 0.00 H new ATOM 0 HG22 THR A 465 6.155 5.551 -5.400 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.299 4.055 -4.959 1.00 0.00 H new ATOM 628 N CYS A 466 6.015 3.002 -1.589 1.00 0.00 N ATOM 629 CA CYS A 466 6.002 1.565 -1.409 1.00 0.00 C ATOM 630 C CYS A 466 4.606 1.026 -1.661 1.00 0.00 C ATOM 631 O CYS A 466 3.623 1.702 -1.354 1.00 0.00 O ATOM 632 CB CYS A 466 6.435 1.201 0.004 1.00 0.00 C ATOM 633 SG CYS A 466 7.478 -0.287 0.066 1.00 0.00 S ATOM 0 H CYS A 466 5.589 3.526 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 466 6.700 1.122 -2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 466 6.981 2.039 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.550 1.044 0.620 1.00 0.00 H new ATOM 638 N LYS A 467 4.513 -0.176 -2.213 1.00 0.00 N ATOM 639 CA LYS A 467 3.217 -0.768 -2.506 1.00 0.00 C ATOM 640 C LYS A 467 3.323 -2.264 -2.749 1.00 0.00 C ATOM 641 O LYS A 467 4.393 -2.779 -3.079 1.00 0.00 O ATOM 642 CB LYS A 467 2.594 -0.092 -3.726 1.00 0.00 C ATOM 643 CG LYS A 467 3.417 -0.225 -4.994 1.00 0.00 C ATOM 644 CD LYS A 467 2.725 0.434 -6.173 1.00 0.00 C ATOM 645 CE LYS A 467 2.591 1.933 -5.976 1.00 0.00 C ATOM 646 NZ LYS A 467 1.788 2.563 -7.052 1.00 0.00 N ATOM 0 H LYS A 467 5.313 -0.756 -2.465 1.00 0.00 H new ATOM 0 HA LYS A 467 2.581 -0.612 -1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 467 1.606 -0.519 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.450 0.966 -3.508 1.00 0.00 H new ATOM 0 HG2 LYS A 467 4.396 0.230 -4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 467 3.585 -1.280 -5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 467 3.289 0.235 -7.084 1.00 0.00 H new ATOM 0 HD3 LYS A 467 1.737 -0.006 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 467 2.125 2.132 -5.011 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.582 2.386 -5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 1.720 3.587 -6.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.246 2.395 -7.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 0.834 2.150 -7.060 1.00 0.00 H new ATOM 660 N ASP A 468 2.196 -2.946 -2.602 1.00 0.00 N ATOM 661 CA ASP A 468 2.117 -4.374 -2.874 1.00 0.00 C ATOM 662 C ASP A 468 2.344 -4.634 -4.356 1.00 0.00 C ATOM 663 O ASP A 468 1.551 -4.114 -5.169 1.00 0.00 O ATOM 664 CB ASP A 468 0.744 -4.913 -2.474 1.00 0.00 C ATOM 665 CG ASP A 468 0.576 -6.383 -2.796 1.00 0.00 C ATOM 666 OD1 ASP A 468 1.527 -7.160 -2.582 1.00 0.00 O ATOM 667 OD2 ASP A 468 -0.523 -6.775 -3.240 1.00 0.00 O ATOM 668 OXT ASP A 468 3.305 -5.350 -4.704 1.00 0.00 O ATOM 0 H ASP A 468 1.318 -2.529 -2.293 1.00 0.00 H new ATOM 0 HA ASP A 468 2.887 -4.881 -2.292 1.00 0.00 H new ATOM 0 HB2 ASP A 468 0.596 -4.760 -1.405 1.00 0.00 H new ATOM 0 HB3 ASP A 468 -0.029 -4.342 -2.988 1.00 0.00 H new