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+ -177:sc= -0.906 (180deg=-1.02) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ -116:sc= 0.516 (180deg=-0.00944) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -163:sc= -0.0463 (180deg=-0.351) USER MOD Single : A 465 THR OG1 : rot 77:sc= 0.0226 USER MOD Single : A 467 LYS NZ :NH3+ -157:sc= 1.31 (180deg=1.14) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.277 -1.089 2.233 1.00 0.00 N ATOM 344 CA CYS A 446 3.563 -0.444 2.266 1.00 0.00 C ATOM 345 C CYS A 446 3.499 1.015 1.830 1.00 0.00 C ATOM 346 O CYS A 446 4.474 1.748 1.991 1.00 0.00 O ATOM 347 CB CYS A 446 4.516 -1.222 1.367 1.00 0.00 C ATOM 348 SG CYS A 446 4.794 -2.944 1.894 1.00 0.00 S ATOM 0 HA CYS A 446 3.919 -0.442 3.296 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.121 -1.223 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.474 -0.703 1.336 1.00 0.00 H new ATOM 353 N LYS A 447 2.372 1.451 1.272 1.00 0.00 N ATOM 354 CA LYS A 447 2.264 2.836 0.843 1.00 0.00 C ATOM 355 C LYS A 447 2.277 3.760 2.051 1.00 0.00 C ATOM 356 O LYS A 447 1.300 3.831 2.800 1.00 0.00 O ATOM 357 CB LYS A 447 0.995 3.070 0.019 1.00 0.00 C ATOM 358 CG LYS A 447 0.784 4.534 -0.337 1.00 0.00 C ATOM 359 CD LYS A 447 -0.488 4.758 -1.131 1.00 0.00 C ATOM 360 CE LYS A 447 -0.745 6.239 -1.332 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.906 6.486 -2.223 1.00 0.00 N ATOM 0 H LYS A 447 1.543 0.880 1.111 1.00 0.00 H new ATOM 0 HA LYS A 447 3.122 3.057 0.209 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.049 2.482 -0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.132 2.709 0.579 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.747 5.126 0.578 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.637 4.891 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -0.409 4.264 -2.099 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -1.332 4.306 -0.610 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.923 6.710 -0.366 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.143 6.707 -1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -2.047 7.510 -2.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -1.726 6.059 -3.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -2.760 6.062 -1.807 1.00 0.00 H new ATOM 375 N GLY A 448 3.393 4.439 2.259 1.00 0.00 N ATOM 376 CA GLY A 448 3.497 5.332 3.384 1.00 0.00 C ATOM 377 C GLY A 448 4.827 5.238 4.099 1.00 0.00 C ATOM 378 O GLY A 448 5.253 6.197 4.748 1.00 0.00 O ATOM 0 H GLY A 448 4.224 4.386 1.670 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.347 6.356 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.696 5.112 4.090 1.00 0.00 H new ATOM 382 N LYS A 449 5.464 4.075 4.046 1.00 0.00 N ATOM 383 CA LYS A 449 6.717 3.887 4.766 1.00 0.00 C ATOM 384 C LYS A 449 7.910 4.340 3.934 1.00 0.00 C ATOM 385 O LYS A 449 7.817 4.467 2.710 1.00 0.00 O ATOM 386 CB LYS A 449 6.891 2.437 5.235 1.00 0.00 C ATOM 387 CG LYS A 449 6.668 1.387 4.161 1.00 0.00 C ATOM 388 CD LYS A 449 6.988 -0.009 4.679 1.00 0.00 C ATOM 389 CE LYS A 449 6.156 -0.377 5.904 1.00 0.00 C ATOM 390 NZ LYS A 449 4.720 -0.581 5.581 1.00 0.00 N ATOM 0 H LYS A 449 5.141 3.261 3.522 1.00 0.00 H new ATOM 0 HA LYS A 449 6.672 4.515 5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.898 2.318 5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 449 6.198 2.250 6.055 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.632 1.423 3.823 1.00 0.00 H new ATOM 0 HG3 LYS A 449 7.294 1.609 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.808 -0.737 3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 449 8.047 -0.067 4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.557 -1.287 6.350 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.248 0.412 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 4.192 -0.779 6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 4.340 0.277 5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 4.622 -1.385 4.928 1.00 0.00 H new ATOM 404 N GLY A 450 8.979 4.711 4.626 1.00 0.00 N ATOM 405 CA GLY A 450 10.162 5.242 3.973 1.00 0.00 C ATOM 406 C GLY A 450 10.911 4.196 3.172 1.00 0.00 C ATOM 407 O GLY A 450 10.520 3.032 3.144 1.00 0.00 O ATOM 0 H GLY A 450 9.048 4.653 5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.871 6.059 3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.829 5.663 4.726 1.00 0.00 H new ATOM 411 N GLU A 451 11.978 4.614 2.500 1.00 0.00 N ATOM 412 CA GLU A 451 12.752 3.712 1.659 1.00 0.00 C ATOM 413 C GLU A 451 13.423 2.625 2.496 1.00 0.00 C ATOM 414 O GLU A 451 13.299 1.441 2.191 1.00 0.00 O ATOM 415 CB GLU A 451 13.800 4.487 0.859 1.00 0.00 C ATOM 416 CG GLU A 451 14.613 3.613 -0.080 1.00 0.00 C ATOM 417 CD GLU A 451 15.681 4.384 -0.823 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.334 5.272 -1.622 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.877 4.105 -0.612 1.00 0.00 O ATOM 0 H GLU A 451 12.326 5.573 2.522 1.00 0.00 H new ATOM 0 HA GLU A 451 12.065 3.232 0.961 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.302 5.264 0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.476 4.990 1.551 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.081 2.812 0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.944 3.142 -0.800 1.00 0.00 H new ATOM 426 N LYS A 452 14.123 3.030 3.550 1.00 0.00 N ATOM 427 CA LYS A 452 14.799 2.076 4.427 1.00 0.00 C ATOM 428 C LYS A 452 13.779 1.246 5.203 1.00 0.00 C ATOM 429 O LYS A 452 14.027 0.086 5.534 1.00 0.00 O ATOM 430 CB LYS A 452 15.759 2.789 5.388 1.00 0.00 C ATOM 431 CG LYS A 452 15.089 3.761 6.350 1.00 0.00 C ATOM 432 CD LYS A 452 16.101 4.385 7.297 1.00 0.00 C ATOM 433 CE LYS A 452 16.794 3.328 8.144 1.00 0.00 C ATOM 434 NZ LYS A 452 17.904 3.897 8.954 1.00 0.00 N ATOM 0 H LYS A 452 14.238 4.007 3.819 1.00 0.00 H new ATOM 0 HA LYS A 452 15.389 1.405 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 452 16.296 2.038 5.967 1.00 0.00 H new ATOM 0 HB3 LYS A 452 16.501 3.332 4.803 1.00 0.00 H new ATOM 0 HG2 LYS A 452 14.584 4.545 5.786 1.00 0.00 H new ATOM 0 HG3 LYS A 452 14.324 3.239 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 452 16.844 4.939 6.724 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.600 5.103 7.946 1.00 0.00 H new ATOM 0 HE2 LYS A 452 16.066 2.861 8.806 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.185 2.544 7.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.347 3.142 9.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 18.613 4.321 8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.529 4.627 9.592 1.00 0.00 H new ATOM 448 N ASP A 453 12.634 1.855 5.489 1.00 0.00 N ATOM 449 CA ASP A 453 11.552 1.181 6.198 1.00 0.00 C ATOM 450 C ASP A 453 10.916 0.133 5.301 1.00 0.00 C ATOM 451 O ASP A 453 10.468 -0.916 5.764 1.00 0.00 O ATOM 452 CB ASP A 453 10.486 2.184 6.648 1.00 0.00 C ATOM 453 CG ASP A 453 11.055 3.322 7.469 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.781 4.166 6.901 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.784 3.376 8.689 1.00 0.00 O ATOM 0 H ASP A 453 12.430 2.822 5.238 1.00 0.00 H new ATOM 0 HA ASP A 453 11.973 0.699 7.081 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.985 2.592 5.770 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.729 1.663 7.234 1.00 0.00 H new ATOM 460 N CYS A 454 10.866 0.449 4.014 1.00 0.00 N ATOM 461 CA CYS A 454 10.296 -0.433 3.011 1.00 0.00 C ATOM 462 C CYS A 454 11.054 -1.758 2.981 1.00 0.00 C ATOM 463 O CYS A 454 12.243 -1.793 2.654 1.00 0.00 O ATOM 464 CB CYS A 454 10.372 0.246 1.638 1.00 0.00 C ATOM 465 SG CYS A 454 9.547 -0.658 0.291 1.00 0.00 S ATOM 0 H CYS A 454 11.221 1.328 3.637 1.00 0.00 H new ATOM 0 HA CYS A 454 9.254 -0.635 3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.929 1.239 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.421 0.384 1.375 1.00 0.00 H new ATOM 470 N LYS A 455 10.366 -2.848 3.305 1.00 0.00 N ATOM 471 CA LYS A 455 10.979 -4.168 3.261 1.00 0.00 C ATOM 472 C LYS A 455 10.974 -4.673 1.828 1.00 0.00 C ATOM 473 O LYS A 455 9.946 -4.622 1.161 1.00 0.00 O ATOM 474 CB LYS A 455 10.237 -5.142 4.180 1.00 0.00 C ATOM 475 CG LYS A 455 10.182 -4.683 5.628 1.00 0.00 C ATOM 476 CD LYS A 455 9.507 -5.709 6.531 1.00 0.00 C ATOM 477 CE LYS A 455 8.072 -5.994 6.106 1.00 0.00 C ATOM 478 NZ LYS A 455 7.205 -4.788 6.177 1.00 0.00 N ATOM 0 H LYS A 455 9.389 -2.843 3.599 1.00 0.00 H new ATOM 0 HA LYS A 455 12.008 -4.098 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 455 9.220 -5.276 3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 455 10.724 -6.116 4.134 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.194 -4.495 5.987 1.00 0.00 H new ATOM 0 HG3 LYS A 455 9.642 -3.738 5.688 1.00 0.00 H new ATOM 0 HD2 LYS A 455 10.080 -6.636 6.516 1.00 0.00 H new ATOM 0 HD3 LYS A 455 9.515 -5.347 7.559 1.00 0.00 H new ATOM 0 HE2 LYS A 455 8.069 -6.380 5.087 1.00 0.00 H new ATOM 0 HE3 LYS A 455 7.656 -6.774 6.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 6.461 -4.937 6.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 7.779 -3.963 6.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 6.768 -4.620 5.249 1.00 0.00 H new ATOM 492 N SER A 456 12.146 -5.030 1.326 1.00 0.00 N ATOM 493 CA SER A 456 12.306 -5.376 -0.081 1.00 0.00 C ATOM 494 C SER A 456 11.491 -6.614 -0.486 1.00 0.00 C ATOM 495 O SER A 456 10.707 -6.545 -1.433 1.00 0.00 O ATOM 496 CB SER A 456 13.787 -5.574 -0.410 1.00 0.00 C ATOM 497 OG SER A 456 14.571 -4.500 0.087 1.00 0.00 O ATOM 0 H SER A 456 13.005 -5.088 1.873 1.00 0.00 H new ATOM 0 HA SER A 456 11.914 -4.542 -0.663 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.136 -6.512 0.021 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.915 -5.652 -1.490 1.00 0.00 H new ATOM 0 HG SER A 456 15.513 -4.652 -0.135 1.00 0.00 H new ATOM 503 N PRO A 457 11.641 -7.765 0.206 1.00 0.00 N ATOM 504 CA PRO A 457 10.869 -8.966 -0.129 1.00 0.00 C ATOM 505 C PRO A 457 9.375 -8.728 0.046 1.00 0.00 C ATOM 506 O PRO A 457 8.554 -9.316 -0.653 1.00 0.00 O ATOM 507 CB PRO A 457 11.370 -10.025 0.858 1.00 0.00 C ATOM 508 CG PRO A 457 12.002 -9.256 1.966 1.00 0.00 C ATOM 509 CD PRO A 457 12.539 -7.995 1.354 1.00 0.00 C ATOM 0 HA PRO A 457 11.003 -9.265 -1.169 1.00 0.00 H new ATOM 0 HB2 PRO A 457 10.549 -10.642 1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.087 -10.696 0.385 1.00 0.00 H new ATOM 0 HG2 PRO A 457 11.275 -9.030 2.746 1.00 0.00 H new ATOM 0 HG3 PRO A 457 12.801 -9.832 2.432 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.513 -7.163 2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.575 -8.111 1.037 1.00 0.00 H new ATOM 517 N ASP A 458 9.040 -7.824 0.956 1.00 0.00 N ATOM 518 CA ASP A 458 7.655 -7.463 1.203 1.00 0.00 C ATOM 519 C ASP A 458 7.115 -6.576 0.087 1.00 0.00 C ATOM 520 O ASP A 458 6.048 -6.841 -0.460 1.00 0.00 O ATOM 521 CB ASP A 458 7.533 -6.730 2.538 1.00 0.00 C ATOM 522 CG ASP A 458 6.094 -6.440 2.932 1.00 0.00 C ATOM 523 OD1 ASP A 458 5.175 -7.123 2.428 1.00 0.00 O ATOM 524 OD2 ASP A 458 5.884 -5.552 3.789 1.00 0.00 O ATOM 0 H ASP A 458 9.714 -7.326 1.537 1.00 0.00 H new ATOM 0 HA ASP A 458 7.068 -8.381 1.235 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.003 -7.329 3.318 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.084 -5.791 2.481 1.00 0.00 H new ATOM 529 N CYS A 459 7.843 -5.511 -0.236 1.00 0.00 N ATOM 530 CA CYS A 459 7.377 -4.538 -1.212 1.00 0.00 C ATOM 531 C CYS A 459 8.538 -3.911 -1.974 1.00 0.00 C ATOM 532 O CYS A 459 9.622 -3.700 -1.431 1.00 0.00 O ATOM 533 CB CYS A 459 6.574 -3.434 -0.519 1.00 0.00 C ATOM 534 SG CYS A 459 4.960 -3.962 0.147 1.00 0.00 S ATOM 0 H CYS A 459 8.757 -5.302 0.165 1.00 0.00 H new ATOM 0 HA CYS A 459 6.741 -5.067 -1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.172 -3.027 0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.410 -2.623 -1.229 1.00 0.00 H new ATOM 539 N LYS A 460 8.279 -3.562 -3.222 1.00 0.00 N ATOM 540 CA LYS A 460 9.266 -2.899 -4.057 1.00 0.00 C ATOM 541 C LYS A 460 9.116 -1.385 -3.952 1.00 0.00 C ATOM 542 O LYS A 460 8.003 -0.859 -3.937 1.00 0.00 O ATOM 543 CB LYS A 460 9.104 -3.349 -5.515 1.00 0.00 C ATOM 544 CG LYS A 460 10.144 -2.777 -6.468 1.00 0.00 C ATOM 545 CD LYS A 460 11.539 -3.287 -6.146 1.00 0.00 C ATOM 546 CE LYS A 460 12.545 -2.871 -7.207 1.00 0.00 C ATOM 547 NZ LYS A 460 12.240 -3.472 -8.533 1.00 0.00 N ATOM 0 H LYS A 460 7.385 -3.729 -3.683 1.00 0.00 H new ATOM 0 HA LYS A 460 10.263 -3.173 -3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 460 9.152 -4.437 -5.554 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.112 -3.061 -5.863 1.00 0.00 H new ATOM 0 HG2 LYS A 460 9.886 -3.045 -7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 460 10.132 -1.689 -6.410 1.00 0.00 H new ATOM 0 HD2 LYS A 460 11.853 -2.902 -5.176 1.00 0.00 H new ATOM 0 HD3 LYS A 460 11.521 -4.374 -6.067 1.00 0.00 H new ATOM 0 HE2 LYS A 460 12.551 -1.785 -7.295 1.00 0.00 H new ATOM 0 HE3 LYS A 460 13.545 -3.171 -6.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 13.079 -3.409 -9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 11.976 -4.470 -8.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 11.451 -2.958 -8.974 1.00 0.00 H new ATOM 561 N TRP A 461 10.234 -0.684 -3.898 1.00 0.00 N ATOM 562 CA TRP A 461 10.216 0.768 -3.880 1.00 0.00 C ATOM 563 C TRP A 461 9.947 1.280 -5.292 1.00 0.00 C ATOM 564 O TRP A 461 10.674 0.934 -6.222 1.00 0.00 O ATOM 565 CB TRP A 461 11.561 1.294 -3.374 1.00 0.00 C ATOM 566 CG TRP A 461 11.548 2.737 -2.988 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.239 3.748 -3.584 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.831 3.327 -1.901 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.989 4.934 -2.939 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.127 4.699 -1.903 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.963 2.827 -0.931 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.586 5.578 -0.966 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.428 3.699 -0.007 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.740 5.060 -0.031 1.00 0.00 C ATOM 0 H TRP A 461 11.166 -1.096 -3.866 1.00 0.00 H new ATOM 0 HA TRP A 461 9.430 1.120 -3.212 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.869 0.702 -2.512 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.312 1.144 -4.149 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.889 3.634 -4.439 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.381 5.841 -3.191 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.715 1.776 -0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.828 6.630 -0.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.755 3.323 0.749 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.302 5.716 0.707 1.00 0.00 H new ATOM 585 N GLU A 462 8.861 2.021 -5.473 1.00 0.00 N ATOM 586 CA GLU A 462 8.484 2.492 -6.801 1.00 0.00 C ATOM 587 C GLU A 462 7.760 3.829 -6.706 1.00 0.00 C ATOM 588 O GLU A 462 6.847 3.997 -5.895 1.00 0.00 O ATOM 589 CB GLU A 462 7.598 1.448 -7.503 1.00 0.00 C ATOM 590 CG GLU A 462 7.414 1.683 -9.000 1.00 0.00 C ATOM 591 CD GLU A 462 6.226 2.569 -9.340 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.403 2.856 -8.448 1.00 0.00 O ATOM 593 OE2 GLU A 462 6.094 2.960 -10.518 1.00 0.00 O ATOM 0 H GLU A 462 8.230 2.307 -4.724 1.00 0.00 H new ATOM 0 HA GLU A 462 9.389 2.633 -7.391 1.00 0.00 H new ATOM 0 HB2 GLU A 462 8.033 0.460 -7.353 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.618 1.440 -7.025 1.00 0.00 H new ATOM 0 HG2 GLU A 462 8.320 2.136 -9.401 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.292 0.721 -9.497 1.00 0.00 H new ATOM 600 N GLY A 463 8.205 4.786 -7.513 1.00 0.00 N ATOM 601 CA GLY A 463 7.619 6.114 -7.512 1.00 0.00 C ATOM 602 C GLY A 463 7.702 6.779 -6.156 1.00 0.00 C ATOM 603 O GLY A 463 6.747 7.426 -5.716 1.00 0.00 O ATOM 0 H GLY A 463 8.971 4.663 -8.176 1.00 0.00 H new ATOM 0 HA2 GLY A 463 8.129 6.734 -8.250 1.00 0.00 H new ATOM 0 HA3 GLY A 463 6.575 6.048 -7.818 1.00 0.00 H new ATOM 607 N GLY A 464 8.821 6.566 -5.471 1.00 0.00 N ATOM 608 CA GLY A 464 9.003 7.110 -4.138 1.00 0.00 C ATOM 609 C GLY A 464 7.963 6.599 -3.161 1.00 0.00 C ATOM 610 O GLY A 464 7.501 7.337 -2.290 1.00 0.00 O ATOM 0 H GLY A 464 9.611 6.022 -5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.998 6.851 -3.775 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.953 8.198 -4.182 1.00 0.00 H new ATOM 614 N THR A 465 7.545 5.357 -3.346 1.00 0.00 N ATOM 615 CA THR A 465 6.508 4.763 -2.526 1.00 0.00 C ATOM 616 C THR A 465 6.709 3.255 -2.430 1.00 0.00 C ATOM 617 O THR A 465 7.025 2.599 -3.422 1.00 0.00 O ATOM 618 CB THR A 465 5.118 5.061 -3.108 1.00 0.00 C ATOM 619 OG1 THR A 465 4.907 6.480 -3.194 1.00 0.00 O ATOM 620 CG2 THR A 465 4.023 4.433 -2.263 1.00 0.00 C ATOM 0 H THR A 465 7.915 4.737 -4.066 1.00 0.00 H new ATOM 0 HA THR A 465 6.573 5.199 -1.529 1.00 0.00 H new ATOM 0 HB THR A 465 5.076 4.627 -4.107 1.00 0.00 H new ATOM 0 HG1 THR A 465 5.395 6.837 -3.965 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.051 4.661 -2.700 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.162 3.352 -2.232 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.069 4.834 -1.251 1.00 0.00 H new ATOM 628 N CYS A 466 6.567 2.718 -1.232 1.00 0.00 N ATOM 629 CA CYS A 466 6.739 1.294 -1.012 1.00 0.00 C ATOM 630 C CYS A 466 5.483 0.551 -1.465 1.00 0.00 C ATOM 631 O CYS A 466 4.374 0.928 -1.089 1.00 0.00 O ATOM 632 CB CYS A 466 7.034 1.032 0.467 1.00 0.00 C ATOM 633 SG CYS A 466 7.598 -0.658 0.842 1.00 0.00 S ATOM 0 H CYS A 466 6.332 3.249 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 466 7.583 0.928 -1.597 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.795 1.737 0.802 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.133 1.236 1.045 1.00 0.00 H new ATOM 638 N LYS A 467 5.642 -0.426 -2.355 1.00 0.00 N ATOM 639 CA LYS A 467 4.489 -1.120 -2.931 1.00 0.00 C ATOM 640 C LYS A 467 4.895 -2.460 -3.547 1.00 0.00 C ATOM 641 O LYS A 467 5.878 -2.551 -4.280 1.00 0.00 O ATOM 642 CB LYS A 467 3.824 -0.236 -3.995 1.00 0.00 C ATOM 643 CG LYS A 467 4.750 0.117 -5.149 1.00 0.00 C ATOM 644 CD LYS A 467 4.094 1.063 -6.138 1.00 0.00 C ATOM 645 CE LYS A 467 3.950 2.464 -5.567 1.00 0.00 C ATOM 646 NZ LYS A 467 3.525 3.437 -6.606 1.00 0.00 N ATOM 0 H LYS A 467 6.547 -0.754 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 467 3.780 -1.319 -2.127 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.946 -0.749 -4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.473 0.683 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.658 0.575 -4.757 1.00 0.00 H new ATOM 0 HG3 LYS A 467 5.050 -0.795 -5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.687 1.102 -7.052 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.111 0.679 -6.412 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.221 2.454 -4.757 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.900 2.782 -5.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 3.803 4.397 -6.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 3.982 3.201 -7.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.492 3.395 -6.719 1.00 0.00 H new ATOM 660 N ASP A 468 4.126 -3.496 -3.260 1.00 0.00 N ATOM 661 CA ASP A 468 4.378 -4.813 -3.818 1.00 0.00 C ATOM 662 C ASP A 468 3.456 -5.081 -4.997 1.00 0.00 C ATOM 663 O ASP A 468 3.528 -6.190 -5.561 1.00 0.00 O ATOM 664 CB ASP A 468 4.209 -5.909 -2.761 1.00 0.00 C ATOM 665 CG ASP A 468 2.849 -5.911 -2.083 1.00 0.00 C ATOM 666 OD1 ASP A 468 2.140 -4.888 -2.134 1.00 0.00 O ATOM 667 OD2 ASP A 468 2.498 -6.933 -1.451 1.00 0.00 O ATOM 668 OXT ASP A 468 2.685 -4.173 -5.380 1.00 0.00 O ATOM 0 H ASP A 468 3.317 -3.450 -2.640 1.00 0.00 H new ATOM 0 HA ASP A 468 5.411 -4.831 -4.165 1.00 0.00 H new ATOM 0 HB2 ASP A 468 4.371 -6.880 -3.230 1.00 0.00 H new ATOM 0 HB3 ASP A 468 4.982 -5.789 -2.002 1.00 0.00 H new