USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 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+ 170:sc= -0.0132 (180deg=-0.202) USER MOD Single : A 449 LYS NZ :NH3+ -106:sc= 0.965 (180deg=-0.313) USER MOD Single : A 452 LYS NZ :NH3+ -171:sc= -0.0154 (180deg=-0.127) USER MOD Single : A 455 LYS NZ :NH3+ 157:sc= -0.133 (180deg=-0.648) USER MOD Single : A 456 SER OG : rot 180:sc= 0.00445 USER MOD Single : A 460 LYS NZ :NH3+ 168:sc= -0.0132 (180deg=-0.165) USER MOD Single : A 465 THR OG1 : rot 180:sc= -0.026 USER MOD Single : A 467 LYS NZ :NH3+ 179:sc= 0.822 (180deg=0.757) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 1.265 -0.781 0.679 1.00 0.00 N ATOM 344 CA CYS A 446 2.394 -0.781 1.608 1.00 0.00 C ATOM 345 C CYS A 446 2.872 0.657 1.825 1.00 0.00 C ATOM 346 O CYS A 446 3.931 0.896 2.406 1.00 0.00 O ATOM 347 CB CYS A 446 3.530 -1.639 1.065 1.00 0.00 C ATOM 348 SG CYS A 446 4.733 -2.197 2.307 1.00 0.00 S ATOM 0 HA CYS A 446 2.074 -1.203 2.561 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.102 -2.515 0.577 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.058 -1.073 0.298 1.00 0.00 H new ATOM 353 N LYS A 447 2.111 1.611 1.286 1.00 0.00 N ATOM 354 CA LYS A 447 2.491 3.019 1.318 1.00 0.00 C ATOM 355 C LYS A 447 2.561 3.544 2.745 1.00 0.00 C ATOM 356 O LYS A 447 1.658 3.312 3.548 1.00 0.00 O ATOM 357 CB LYS A 447 1.498 3.856 0.505 1.00 0.00 C ATOM 358 CG LYS A 447 1.891 5.319 0.388 1.00 0.00 C ATOM 359 CD LYS A 447 0.835 6.132 -0.347 1.00 0.00 C ATOM 360 CE LYS A 447 -0.506 6.109 0.376 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.400 6.608 1.775 1.00 0.00 N ATOM 0 H LYS A 447 1.222 1.429 0.820 1.00 0.00 H new ATOM 0 HA LYS A 447 3.483 3.104 0.875 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.410 3.431 -0.495 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.514 3.788 0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 447 2.042 5.735 1.384 1.00 0.00 H new ATOM 0 HG3 LYS A 447 2.842 5.399 -0.138 1.00 0.00 H new ATOM 0 HD2 LYS A 447 1.175 7.163 -0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 447 0.710 5.738 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -1.223 6.720 -0.172 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.895 5.091 0.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -1.353 6.735 2.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 0.126 5.919 2.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 0.102 7.519 1.782 1.00 0.00 H new ATOM 375 N GLY A 448 3.645 4.231 3.055 1.00 0.00 N ATOM 376 CA GLY A 448 3.829 4.768 4.384 1.00 0.00 C ATOM 377 C GLY A 448 5.253 4.589 4.854 1.00 0.00 C ATOM 378 O GLY A 448 5.833 5.478 5.475 1.00 0.00 O ATOM 0 H GLY A 448 4.406 4.428 2.406 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.572 5.827 4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 448 3.150 4.271 5.077 1.00 0.00 H new ATOM 382 N LYS A 449 5.820 3.435 4.525 1.00 0.00 N ATOM 383 CA LYS A 449 7.196 3.114 4.884 1.00 0.00 C ATOM 384 C LYS A 449 8.170 4.016 4.144 1.00 0.00 C ATOM 385 O LYS A 449 7.968 4.320 2.969 1.00 0.00 O ATOM 386 CB LYS A 449 7.504 1.650 4.548 1.00 0.00 C ATOM 387 CG LYS A 449 6.517 0.672 5.151 1.00 0.00 C ATOM 388 CD LYS A 449 6.553 0.714 6.667 1.00 0.00 C ATOM 389 CE LYS A 449 7.782 0.011 7.217 1.00 0.00 C ATOM 390 NZ LYS A 449 7.895 0.158 8.691 1.00 0.00 N ATOM 0 H LYS A 449 5.342 2.699 4.005 1.00 0.00 H new ATOM 0 HA LYS A 449 7.311 3.273 5.956 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.510 1.527 3.465 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.506 1.407 4.901 1.00 0.00 H new ATOM 0 HG2 LYS A 449 5.511 0.906 4.803 1.00 0.00 H new ATOM 0 HG3 LYS A 449 6.746 -0.337 4.808 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.545 1.751 7.003 1.00 0.00 H new ATOM 0 HD3 LYS A 449 5.655 0.243 7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 449 7.739 -1.048 6.961 1.00 0.00 H new ATOM 0 HE3 LYS A 449 8.675 0.418 6.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 8.652 0.835 8.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.994 0.507 9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 8.118 -0.765 9.116 1.00 0.00 H new ATOM 404 N GLY A 450 9.249 4.386 4.820 1.00 0.00 N ATOM 405 CA GLY A 450 10.304 5.161 4.192 1.00 0.00 C ATOM 406 C GLY A 450 11.064 4.335 3.174 1.00 0.00 C ATOM 407 O GLY A 450 10.882 3.124 3.113 1.00 0.00 O ATOM 0 H GLY A 450 9.414 4.161 5.801 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.874 6.036 3.705 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.993 5.526 4.954 1.00 0.00 H new ATOM 411 N GLU A 451 11.855 4.988 2.332 1.00 0.00 N ATOM 412 CA GLU A 451 12.560 4.330 1.260 1.00 0.00 C ATOM 413 C GLU A 451 13.428 3.172 1.751 1.00 0.00 C ATOM 414 O GLU A 451 13.242 2.032 1.329 1.00 0.00 O ATOM 415 CB GLU A 451 13.400 5.359 0.501 1.00 0.00 C ATOM 416 CG GLU A 451 14.320 6.231 1.349 1.00 0.00 C ATOM 417 CD GLU A 451 13.628 7.396 2.037 1.00 0.00 C ATOM 418 OE1 GLU A 451 12.388 7.495 1.976 1.00 0.00 O ATOM 419 OE2 GLU A 451 14.333 8.210 2.665 1.00 0.00 O ATOM 0 H GLU A 451 12.021 5.993 2.381 1.00 0.00 H new ATOM 0 HA GLU A 451 11.820 3.893 0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 451 14.009 4.831 -0.233 1.00 0.00 H new ATOM 0 HB3 GLU A 451 12.725 6.011 -0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.793 5.607 2.107 1.00 0.00 H new ATOM 0 HG3 GLU A 451 15.116 6.621 0.715 1.00 0.00 H new ATOM 426 N LYS A 452 14.336 3.459 2.670 1.00 0.00 N ATOM 427 CA LYS A 452 15.193 2.428 3.247 1.00 0.00 C ATOM 428 C LYS A 452 14.391 1.516 4.167 1.00 0.00 C ATOM 429 O LYS A 452 14.649 0.316 4.247 1.00 0.00 O ATOM 430 CB LYS A 452 16.361 3.050 4.024 1.00 0.00 C ATOM 431 CG LYS A 452 17.517 3.516 3.149 1.00 0.00 C ATOM 432 CD LYS A 452 17.181 4.780 2.375 1.00 0.00 C ATOM 433 CE LYS A 452 18.302 5.175 1.426 1.00 0.00 C ATOM 434 NZ LYS A 452 19.582 5.422 2.141 1.00 0.00 N ATOM 0 H LYS A 452 14.501 4.397 3.035 1.00 0.00 H new ATOM 0 HA LYS A 452 15.598 1.838 2.425 1.00 0.00 H new ATOM 0 HB2 LYS A 452 15.989 3.899 4.598 1.00 0.00 H new ATOM 0 HB3 LYS A 452 16.735 2.320 4.741 1.00 0.00 H new ATOM 0 HG2 LYS A 452 18.392 3.697 3.773 1.00 0.00 H new ATOM 0 HG3 LYS A 452 17.782 2.724 2.449 1.00 0.00 H new ATOM 0 HD2 LYS A 452 16.262 4.626 1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.992 5.595 3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.446 4.386 0.688 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.014 6.073 0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 20.274 5.833 1.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 19.418 6.082 2.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 19.951 4.524 2.513 1.00 0.00 H new ATOM 448 N ASP A 453 13.447 2.107 4.887 1.00 0.00 N ATOM 449 CA ASP A 453 12.623 1.370 5.843 1.00 0.00 C ATOM 450 C ASP A 453 11.770 0.318 5.130 1.00 0.00 C ATOM 451 O ASP A 453 11.541 -0.770 5.656 1.00 0.00 O ATOM 452 CB ASP A 453 11.742 2.342 6.634 1.00 0.00 C ATOM 453 CG ASP A 453 11.155 1.719 7.883 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.910 1.073 8.639 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.950 1.915 8.143 1.00 0.00 O ATOM 0 H ASP A 453 13.230 3.102 4.828 1.00 0.00 H new ATOM 0 HA ASP A 453 13.279 0.849 6.540 1.00 0.00 H new ATOM 0 HB2 ASP A 453 12.332 3.216 6.912 1.00 0.00 H new ATOM 0 HB3 ASP A 453 10.933 2.694 5.994 1.00 0.00 H new ATOM 460 N CYS A 454 11.345 0.647 3.914 1.00 0.00 N ATOM 461 CA CYS A 454 10.590 -0.269 3.061 1.00 0.00 C ATOM 462 C CYS A 454 11.394 -1.551 2.817 1.00 0.00 C ATOM 463 O CYS A 454 12.484 -1.511 2.238 1.00 0.00 O ATOM 464 CB CYS A 454 10.287 0.431 1.726 1.00 0.00 C ATOM 465 SG CYS A 454 9.235 -0.511 0.575 1.00 0.00 S ATOM 0 H CYS A 454 11.514 1.559 3.490 1.00 0.00 H new ATOM 0 HA CYS A 454 9.656 -0.541 3.552 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.804 1.385 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.231 0.655 1.229 1.00 0.00 H new ATOM 470 N LYS A 455 10.881 -2.678 3.301 1.00 0.00 N ATOM 471 CA LYS A 455 11.580 -3.954 3.170 1.00 0.00 C ATOM 472 C LYS A 455 11.274 -4.577 1.819 1.00 0.00 C ATOM 473 O LYS A 455 10.124 -4.627 1.412 1.00 0.00 O ATOM 474 CB LYS A 455 11.188 -4.911 4.297 1.00 0.00 C ATOM 475 CG LYS A 455 11.375 -4.322 5.686 1.00 0.00 C ATOM 476 CD LYS A 455 11.252 -5.383 6.764 1.00 0.00 C ATOM 477 CE LYS A 455 12.534 -6.190 6.906 1.00 0.00 C ATOM 478 NZ LYS A 455 13.691 -5.343 7.306 1.00 0.00 N ATOM 0 H LYS A 455 9.986 -2.735 3.787 1.00 0.00 H new ATOM 0 HA LYS A 455 12.652 -3.768 3.242 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.145 -5.200 4.171 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.783 -5.821 4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 455 12.354 -3.847 5.752 1.00 0.00 H new ATOM 0 HG3 LYS A 455 10.631 -3.543 5.855 1.00 0.00 H new ATOM 0 HD2 LYS A 455 11.013 -4.909 7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 455 10.425 -6.052 6.524 1.00 0.00 H new ATOM 0 HE2 LYS A 455 12.387 -6.975 7.648 1.00 0.00 H new ATOM 0 HE3 LYS A 455 12.757 -6.684 5.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 14.415 -5.936 7.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 14.096 -4.887 6.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 13.372 -4.613 7.975 1.00 0.00 H new ATOM 492 N SER A 456 12.320 -4.949 1.099 1.00 0.00 N ATOM 493 CA SER A 456 12.197 -5.402 -0.286 1.00 0.00 C ATOM 494 C SER A 456 11.313 -6.647 -0.448 1.00 0.00 C ATOM 495 O SER A 456 10.380 -6.627 -1.252 1.00 0.00 O ATOM 496 CB SER A 456 13.589 -5.655 -0.872 1.00 0.00 C ATOM 497 OG SER A 456 14.508 -4.660 -0.447 1.00 0.00 O ATOM 0 H SER A 456 13.277 -4.947 1.452 1.00 0.00 H new ATOM 0 HA SER A 456 11.697 -4.604 -0.835 1.00 0.00 H new ATOM 0 HB2 SER A 456 13.944 -6.638 -0.564 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.533 -5.663 -1.961 1.00 0.00 H new ATOM 0 HG SER A 456 15.390 -4.843 -0.832 1.00 0.00 H new ATOM 503 N PRO A 457 11.588 -7.761 0.271 1.00 0.00 N ATOM 504 CA PRO A 457 10.780 -8.982 0.144 1.00 0.00 C ATOM 505 C PRO A 457 9.312 -8.717 0.459 1.00 0.00 C ATOM 506 O PRO A 457 8.415 -9.310 -0.145 1.00 0.00 O ATOM 507 CB PRO A 457 11.390 -9.936 1.175 1.00 0.00 C ATOM 508 CG PRO A 457 12.774 -9.433 1.383 1.00 0.00 C ATOM 509 CD PRO A 457 12.691 -7.942 1.233 1.00 0.00 C ATOM 0 HA PRO A 457 10.795 -9.382 -0.870 1.00 0.00 H new ATOM 0 HB2 PRO A 457 10.822 -9.929 2.105 1.00 0.00 H new ATOM 0 HB3 PRO A 457 11.393 -10.963 0.811 1.00 0.00 H new ATOM 0 HG2 PRO A 457 13.146 -9.707 2.370 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.460 -9.862 0.653 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.480 -7.453 2.184 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.625 -7.522 0.859 1.00 0.00 H new ATOM 517 N ASP A 458 9.085 -7.796 1.383 1.00 0.00 N ATOM 518 CA ASP A 458 7.748 -7.399 1.771 1.00 0.00 C ATOM 519 C ASP A 458 7.120 -6.472 0.737 1.00 0.00 C ATOM 520 O ASP A 458 5.968 -6.663 0.342 1.00 0.00 O ATOM 521 CB ASP A 458 7.798 -6.706 3.130 1.00 0.00 C ATOM 522 CG ASP A 458 7.982 -7.682 4.269 1.00 0.00 C ATOM 523 OD1 ASP A 458 7.029 -8.425 4.583 1.00 0.00 O ATOM 524 OD2 ASP A 458 9.088 -7.738 4.843 1.00 0.00 O ATOM 0 H ASP A 458 9.826 -7.305 1.883 1.00 0.00 H new ATOM 0 HA ASP A 458 7.130 -8.294 1.835 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.616 -5.985 3.137 1.00 0.00 H new ATOM 0 HB3 ASP A 458 6.877 -6.144 3.282 1.00 0.00 H new ATOM 529 N CYS A 459 7.860 -5.440 0.336 1.00 0.00 N ATOM 530 CA CYS A 459 7.334 -4.423 -0.565 1.00 0.00 C ATOM 531 C CYS A 459 8.463 -3.808 -1.392 1.00 0.00 C ATOM 532 O CYS A 459 9.510 -3.444 -0.862 1.00 0.00 O ATOM 533 CB CYS A 459 6.642 -3.317 0.243 1.00 0.00 C ATOM 534 SG CYS A 459 5.455 -3.909 1.498 1.00 0.00 S ATOM 0 H CYS A 459 8.827 -5.288 0.623 1.00 0.00 H new ATOM 0 HA CYS A 459 6.615 -4.894 -1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.405 -2.719 0.740 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.119 -2.656 -0.448 1.00 0.00 H new ATOM 539 N LYS A 460 8.228 -3.627 -2.678 1.00 0.00 N ATOM 540 CA LYS A 460 9.210 -2.981 -3.532 1.00 0.00 C ATOM 541 C LYS A 460 9.037 -1.465 -3.480 1.00 0.00 C ATOM 542 O LYS A 460 7.911 -0.960 -3.452 1.00 0.00 O ATOM 543 CB LYS A 460 9.089 -3.477 -4.972 1.00 0.00 C ATOM 544 CG LYS A 460 10.254 -3.055 -5.850 1.00 0.00 C ATOM 545 CD LYS A 460 10.086 -3.557 -7.269 1.00 0.00 C ATOM 546 CE LYS A 460 11.280 -3.197 -8.135 1.00 0.00 C ATOM 547 NZ LYS A 460 12.520 -3.890 -7.697 1.00 0.00 N ATOM 0 H LYS A 460 7.373 -3.915 -3.153 1.00 0.00 H new ATOM 0 HA LYS A 460 10.204 -3.237 -3.165 1.00 0.00 H new ATOM 0 HB2 LYS A 460 9.019 -4.565 -4.970 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.162 -3.099 -5.403 1.00 0.00 H new ATOM 0 HG2 LYS A 460 10.334 -1.968 -5.854 1.00 0.00 H new ATOM 0 HG3 LYS A 460 11.184 -3.441 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 460 9.956 -4.639 -7.260 1.00 0.00 H new ATOM 0 HD3 LYS A 460 9.181 -3.131 -7.701 1.00 0.00 H new ATOM 0 HE2 LYS A 460 11.067 -3.458 -9.172 1.00 0.00 H new ATOM 0 HE3 LYS A 460 11.438 -2.119 -8.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 13.255 -3.780 -8.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 12.853 -3.475 -6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 12.321 -4.901 -7.556 1.00 0.00 H new ATOM 561 N TRP A 461 10.148 -0.749 -3.476 1.00 0.00 N ATOM 562 CA TRP A 461 10.118 0.705 -3.466 1.00 0.00 C ATOM 563 C TRP A 461 10.042 1.228 -4.895 1.00 0.00 C ATOM 564 O TRP A 461 10.946 0.986 -5.691 1.00 0.00 O ATOM 565 CB TRP A 461 11.370 1.256 -2.779 1.00 0.00 C ATOM 566 CG TRP A 461 11.304 2.730 -2.519 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.010 3.710 -3.151 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.503 3.384 -1.534 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.676 4.936 -2.632 1.00 0.00 N ATOM 570 CE2 TRP A 461 10.756 4.763 -1.633 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.592 2.940 -0.577 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.127 5.695 -0.812 1.00 0.00 C ATOM 573 CZ3 TRP A 461 8.971 3.863 0.234 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.241 5.228 0.114 1.00 0.00 C ATOM 0 H TRP A 461 11.085 -1.151 -3.480 1.00 0.00 H new ATOM 0 HA TRP A 461 9.239 1.036 -2.913 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.517 0.734 -1.834 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.240 1.042 -3.400 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.726 3.546 -3.943 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.053 5.832 -2.941 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.376 1.887 -0.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.333 6.751 -0.905 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.263 3.526 0.976 1.00 0.00 H new ATOM 0 HH2 TRP A 461 8.739 5.927 0.767 1.00 0.00 H new ATOM 585 N GLU A 462 8.973 1.936 -5.220 1.00 0.00 N ATOM 586 CA GLU A 462 8.804 2.480 -6.562 1.00 0.00 C ATOM 587 C GLU A 462 8.006 3.773 -6.529 1.00 0.00 C ATOM 588 O GLU A 462 6.956 3.849 -5.887 1.00 0.00 O ATOM 589 CB GLU A 462 8.110 1.469 -7.480 1.00 0.00 C ATOM 590 CG GLU A 462 9.040 0.401 -8.035 1.00 0.00 C ATOM 591 CD GLU A 462 8.340 -0.550 -8.980 1.00 0.00 C ATOM 592 OE1 GLU A 462 7.103 -0.464 -9.110 1.00 0.00 O ATOM 593 OE2 GLU A 462 9.020 -1.401 -9.589 1.00 0.00 O ATOM 0 H GLU A 462 8.210 2.148 -4.577 1.00 0.00 H new ATOM 0 HA GLU A 462 9.798 2.690 -6.957 1.00 0.00 H new ATOM 0 HB2 GLU A 462 7.305 0.984 -6.928 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.650 2.004 -8.311 1.00 0.00 H new ATOM 0 HG2 GLU A 462 9.868 0.881 -8.557 1.00 0.00 H new ATOM 0 HG3 GLU A 462 9.470 -0.165 -7.209 1.00 0.00 H new ATOM 600 N GLY A 463 8.520 4.779 -7.226 1.00 0.00 N ATOM 601 CA GLY A 463 7.873 6.078 -7.283 1.00 0.00 C ATOM 602 C GLY A 463 7.712 6.706 -5.915 1.00 0.00 C ATOM 603 O GLY A 463 6.690 7.331 -5.634 1.00 0.00 O ATOM 0 H GLY A 463 9.386 4.717 -7.761 1.00 0.00 H new ATOM 0 HA2 GLY A 463 8.457 6.744 -7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 463 6.893 5.972 -7.748 1.00 0.00 H new ATOM 607 N GLY A 464 8.712 6.527 -5.064 1.00 0.00 N ATOM 608 CA GLY A 464 8.653 7.057 -3.716 1.00 0.00 C ATOM 609 C GLY A 464 7.508 6.465 -2.919 1.00 0.00 C ATOM 610 O GLY A 464 6.816 7.171 -2.187 1.00 0.00 O ATOM 0 H GLY A 464 9.569 6.020 -5.285 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.594 6.852 -3.205 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.543 8.141 -3.758 1.00 0.00 H new ATOM 614 N THR A 465 7.264 5.178 -3.111 1.00 0.00 N ATOM 615 CA THR A 465 6.155 4.508 -2.465 1.00 0.00 C ATOM 616 C THR A 465 6.466 3.029 -2.241 1.00 0.00 C ATOM 617 O THR A 465 6.836 2.312 -3.173 1.00 0.00 O ATOM 618 CB THR A 465 4.875 4.639 -3.306 1.00 0.00 C ATOM 619 OG1 THR A 465 4.545 6.022 -3.496 1.00 0.00 O ATOM 620 CG2 THR A 465 3.711 3.922 -2.649 1.00 0.00 C ATOM 0 H THR A 465 7.825 4.576 -3.714 1.00 0.00 H new ATOM 0 HA THR A 465 5.999 4.987 -1.499 1.00 0.00 H new ATOM 0 HB THR A 465 5.063 4.175 -4.274 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.729 6.093 -4.034 1.00 0.00 H new ATOM 0 HG21 THR A 465 2.820 4.032 -3.267 1.00 0.00 H new ATOM 0 HG22 THR A 465 3.949 2.864 -2.542 1.00 0.00 H new ATOM 0 HG23 THR A 465 3.526 4.354 -1.665 1.00 0.00 H new ATOM 628 N CYS A 466 6.281 2.584 -1.007 1.00 0.00 N ATOM 629 CA CYS A 466 6.451 1.184 -0.659 1.00 0.00 C ATOM 630 C CYS A 466 5.210 0.426 -1.121 1.00 0.00 C ATOM 631 O CYS A 466 4.094 0.872 -0.865 1.00 0.00 O ATOM 632 CB CYS A 466 6.615 1.054 0.861 1.00 0.00 C ATOM 633 SG CYS A 466 7.404 -0.486 1.445 1.00 0.00 S ATOM 0 H CYS A 466 6.011 3.180 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 466 7.337 0.772 -1.142 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.203 1.899 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.630 1.133 1.322 1.00 0.00 H new ATOM 638 N LYS A 467 5.384 -0.637 -1.896 1.00 0.00 N ATOM 639 CA LYS A 467 4.233 -1.347 -2.450 1.00 0.00 C ATOM 640 C LYS A 467 4.628 -2.701 -3.020 1.00 0.00 C ATOM 641 O LYS A 467 5.725 -2.867 -3.550 1.00 0.00 O ATOM 642 CB LYS A 467 3.559 -0.507 -3.544 1.00 0.00 C ATOM 643 CG LYS A 467 4.455 -0.233 -4.740 1.00 0.00 C ATOM 644 CD LYS A 467 3.725 0.553 -5.815 1.00 0.00 C ATOM 645 CE LYS A 467 4.569 0.710 -7.067 1.00 0.00 C ATOM 646 NZ LYS A 467 4.863 -0.600 -7.712 1.00 0.00 N ATOM 0 H LYS A 467 6.292 -1.023 -2.153 1.00 0.00 H new ATOM 0 HA LYS A 467 3.531 -1.512 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.661 -1.022 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.239 0.443 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.335 0.322 -4.417 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.808 -1.177 -5.155 1.00 0.00 H new ATOM 0 HD2 LYS A 467 2.793 0.047 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.460 1.537 -5.429 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.049 1.354 -7.776 1.00 0.00 H new ATOM 0 HE3 LYS A 467 5.505 1.207 -6.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.427 -0.445 -8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 5.397 -1.200 -7.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.971 -1.071 -7.964 1.00 0.00 H new ATOM 660 N ASP A 468 3.704 -3.650 -2.964 1.00 0.00 N ATOM 661 CA ASP A 468 3.920 -4.953 -3.577 1.00 0.00 C ATOM 662 C ASP A 468 3.813 -4.825 -5.089 1.00 0.00 C ATOM 663 O ASP A 468 2.751 -4.377 -5.571 1.00 0.00 O ATOM 664 CB ASP A 468 2.906 -5.975 -3.056 1.00 0.00 C ATOM 665 CG ASP A 468 3.149 -7.370 -3.602 1.00 0.00 C ATOM 666 OD1 ASP A 468 2.849 -7.619 -4.790 1.00 0.00 O ATOM 667 OD2 ASP A 468 3.655 -8.223 -2.842 1.00 0.00 O ATOM 668 OXT ASP A 468 4.802 -5.121 -5.787 1.00 0.00 O ATOM 0 H ASP A 468 2.801 -3.543 -2.502 1.00 0.00 H new ATOM 0 HA ASP A 468 4.917 -5.306 -3.314 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.950 -6.002 -1.967 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.900 -5.653 -3.326 1.00 0.00 H new