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+ 157:sc= -0.164 (180deg=-0.742) USER MOD Single : A 449 LYS NZ :NH3+ 155:sc= 0.212 (180deg=0.0463) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -123:sc= 1.23 (180deg=-1.57!) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -125:sc= -0.316 (180deg=-1.46) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.209 -1.809 2.853 1.00 0.00 N ATOM 344 CA CYS A 446 3.463 -1.277 2.350 1.00 0.00 C ATOM 345 C CYS A 446 3.333 0.203 2.035 1.00 0.00 C ATOM 346 O CYS A 446 4.311 0.950 2.099 1.00 0.00 O ATOM 347 CB CYS A 446 3.891 -2.028 1.091 1.00 0.00 C ATOM 348 SG CYS A 446 4.175 -3.807 1.342 1.00 0.00 S ATOM 0 HA CYS A 446 4.219 -1.408 3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.125 -1.898 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.805 -1.577 0.706 1.00 0.00 H new ATOM 353 N LYS A 447 2.153 0.583 1.565 1.00 0.00 N ATOM 354 CA LYS A 447 1.906 1.943 1.105 1.00 0.00 C ATOM 355 C LYS A 447 2.398 2.985 2.112 1.00 0.00 C ATOM 356 O LYS A 447 1.940 3.030 3.255 1.00 0.00 O ATOM 357 CB LYS A 447 0.412 2.144 0.853 1.00 0.00 C ATOM 358 CG LYS A 447 0.074 3.517 0.296 1.00 0.00 C ATOM 359 CD LYS A 447 0.505 3.658 -1.157 1.00 0.00 C ATOM 360 CE LYS A 447 -0.472 2.965 -2.094 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.830 3.564 -2.004 1.00 0.00 N ATOM 0 H LYS A 447 1.346 -0.037 1.492 1.00 0.00 H new ATOM 0 HA LYS A 447 2.463 2.082 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.063 1.381 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.130 1.995 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -1.000 3.687 0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.563 4.284 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 447 0.574 4.714 -1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.500 3.232 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.108 3.037 -3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.524 1.904 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -2.355 3.367 -2.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.338 3.152 -1.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.748 4.593 -1.874 1.00 0.00 H new ATOM 375 N GLY A 448 3.288 3.855 1.644 1.00 0.00 N ATOM 376 CA GLY A 448 3.780 4.954 2.453 1.00 0.00 C ATOM 377 C GLY A 448 4.510 4.514 3.711 1.00 0.00 C ATOM 378 O GLY A 448 4.442 5.192 4.738 1.00 0.00 O ATOM 0 H GLY A 448 3.682 3.816 0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 448 4.452 5.564 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.940 5.589 2.735 1.00 0.00 H new ATOM 382 N LYS A 449 5.208 3.387 3.644 1.00 0.00 N ATOM 383 CA LYS A 449 5.934 2.893 4.810 1.00 0.00 C ATOM 384 C LYS A 449 7.319 3.536 4.905 1.00 0.00 C ATOM 385 O LYS A 449 7.902 3.611 5.982 1.00 0.00 O ATOM 386 CB LYS A 449 6.021 1.359 4.807 1.00 0.00 C ATOM 387 CG LYS A 449 7.058 0.769 3.868 1.00 0.00 C ATOM 388 CD LYS A 449 7.053 -0.754 3.942 1.00 0.00 C ATOM 389 CE LYS A 449 7.266 -1.245 5.366 1.00 0.00 C ATOM 390 NZ LYS A 449 7.173 -2.725 5.482 1.00 0.00 N ATOM 0 H LYS A 449 5.287 2.805 2.810 1.00 0.00 H new ATOM 0 HA LYS A 449 5.374 3.182 5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.239 1.022 5.820 1.00 0.00 H new ATOM 0 HB3 LYS A 449 5.044 0.957 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.853 1.088 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 449 8.047 1.147 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.104 -1.134 3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.836 -1.153 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 449 8.245 -0.918 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.524 -0.786 6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.716 -3.043 6.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.177 -3.003 5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.561 -3.166 4.623 1.00 0.00 H new ATOM 404 N GLY A 450 7.804 4.070 3.789 1.00 0.00 N ATOM 405 CA GLY A 450 9.070 4.784 3.787 1.00 0.00 C ATOM 406 C GLY A 450 10.199 3.973 3.194 1.00 0.00 C ATOM 407 O GLY A 450 10.147 2.744 3.175 1.00 0.00 O ATOM 0 H GLY A 450 7.341 4.021 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 450 8.959 5.710 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 450 9.327 5.062 4.809 1.00 0.00 H new ATOM 411 N GLU A 451 11.164 4.668 2.611 1.00 0.00 N ATOM 412 CA GLU A 451 12.274 4.031 1.910 1.00 0.00 C ATOM 413 C GLU A 451 13.126 3.191 2.860 1.00 0.00 C ATOM 414 O GLU A 451 13.451 2.044 2.561 1.00 0.00 O ATOM 415 CB GLU A 451 13.128 5.099 1.224 1.00 0.00 C ATOM 416 CG GLU A 451 14.273 4.543 0.401 1.00 0.00 C ATOM 417 CD GLU A 451 14.910 5.596 -0.478 1.00 0.00 C ATOM 418 OE1 GLU A 451 14.238 6.084 -1.413 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.076 5.958 -0.230 1.00 0.00 O ATOM 0 H GLU A 451 11.202 5.687 2.609 1.00 0.00 H new ATOM 0 HA GLU A 451 11.865 3.357 1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.488 5.700 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 451 13.532 5.768 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.027 4.124 1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.908 3.726 -0.221 1.00 0.00 H new ATOM 426 N LYS A 452 13.403 3.733 4.039 1.00 0.00 N ATOM 427 CA LYS A 452 14.158 3.014 5.063 1.00 0.00 C ATOM 428 C LYS A 452 13.238 2.101 5.864 1.00 0.00 C ATOM 429 O LYS A 452 13.317 2.028 7.093 1.00 0.00 O ATOM 430 CB LYS A 452 14.869 3.996 5.993 1.00 0.00 C ATOM 431 CG LYS A 452 15.896 4.859 5.285 1.00 0.00 C ATOM 432 CD LYS A 452 16.570 5.823 6.243 1.00 0.00 C ATOM 433 CE LYS A 452 17.627 6.651 5.536 1.00 0.00 C ATOM 434 NZ LYS A 452 18.246 7.648 6.443 1.00 0.00 N ATOM 0 H LYS A 452 13.116 4.673 4.313 1.00 0.00 H new ATOM 0 HA LYS A 452 14.909 2.400 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.127 4.640 6.465 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.361 3.439 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.648 4.222 4.819 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.412 5.419 4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.823 6.483 6.685 1.00 0.00 H new ATOM 0 HD3 LYS A 452 17.027 5.267 7.061 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.399 5.992 5.140 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.178 7.164 4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.962 8.193 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 17.513 8.293 6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 18.697 7.158 7.242 1.00 0.00 H new ATOM 448 N ASP A 453 12.346 1.438 5.150 1.00 0.00 N ATOM 449 CA ASP A 453 11.371 0.542 5.752 1.00 0.00 C ATOM 450 C ASP A 453 10.830 -0.409 4.688 1.00 0.00 C ATOM 451 O ASP A 453 10.570 -1.584 4.947 1.00 0.00 O ATOM 452 CB ASP A 453 10.225 1.352 6.361 1.00 0.00 C ATOM 453 CG ASP A 453 9.378 0.546 7.325 1.00 0.00 C ATOM 454 OD1 ASP A 453 9.774 -0.585 7.675 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.323 1.051 7.758 1.00 0.00 O ATOM 0 H ASP A 453 12.276 1.505 4.135 1.00 0.00 H new ATOM 0 HA ASP A 453 11.851 -0.036 6.541 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.635 2.217 6.882 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.591 1.733 5.560 1.00 0.00 H new ATOM 460 N CYS A 454 10.642 0.130 3.490 1.00 0.00 N ATOM 461 CA CYS A 454 10.123 -0.624 2.356 1.00 0.00 C ATOM 462 C CYS A 454 11.186 -1.567 1.789 1.00 0.00 C ATOM 463 O CYS A 454 11.780 -1.295 0.746 1.00 0.00 O ATOM 464 CB CYS A 454 9.639 0.352 1.277 1.00 0.00 C ATOM 465 SG CYS A 454 8.661 -0.397 -0.065 1.00 0.00 S ATOM 0 H CYS A 454 10.846 1.106 3.277 1.00 0.00 H new ATOM 0 HA CYS A 454 9.286 -1.236 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.038 1.127 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.507 0.845 0.840 1.00 0.00 H new ATOM 470 N LYS A 455 11.455 -2.650 2.508 1.00 0.00 N ATOM 471 CA LYS A 455 12.443 -3.631 2.074 1.00 0.00 C ATOM 472 C LYS A 455 11.932 -4.360 0.837 1.00 0.00 C ATOM 473 O LYS A 455 10.756 -4.695 0.765 1.00 0.00 O ATOM 474 CB LYS A 455 12.736 -4.622 3.199 1.00 0.00 C ATOM 475 CG LYS A 455 13.300 -3.961 4.448 1.00 0.00 C ATOM 476 CD LYS A 455 13.544 -4.974 5.550 1.00 0.00 C ATOM 477 CE LYS A 455 14.076 -4.305 6.806 1.00 0.00 C ATOM 478 NZ LYS A 455 14.321 -5.285 7.894 1.00 0.00 N ATOM 0 H LYS A 455 11.003 -2.872 3.395 1.00 0.00 H new ATOM 0 HA LYS A 455 13.371 -3.117 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.818 -5.150 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 455 13.443 -5.370 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 455 14.234 -3.456 4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 455 12.607 -3.197 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 455 12.615 -5.496 5.779 1.00 0.00 H new ATOM 0 HD3 LYS A 455 14.255 -5.725 5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 455 15.003 -3.781 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 455 13.363 -3.554 7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 14.683 -4.789 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 13.431 -5.767 8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 15.020 -5.987 7.578 1.00 0.00 H new ATOM 492 N SER A 456 12.788 -4.479 -0.171 1.00 0.00 N ATOM 493 CA SER A 456 12.391 -4.995 -1.484 1.00 0.00 C ATOM 494 C SER A 456 11.618 -6.324 -1.425 1.00 0.00 C ATOM 495 O SER A 456 10.565 -6.440 -2.057 1.00 0.00 O ATOM 496 CB SER A 456 13.623 -5.134 -2.388 1.00 0.00 C ATOM 497 OG SER A 456 14.350 -3.916 -2.458 1.00 0.00 O ATOM 0 H SER A 456 13.773 -4.223 -0.106 1.00 0.00 H new ATOM 0 HA SER A 456 11.698 -4.265 -1.902 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.269 -5.925 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.311 -5.432 -3.389 1.00 0.00 H new ATOM 0 HG SER A 456 15.130 -4.034 -3.039 1.00 0.00 H new ATOM 503 N PRO A 457 12.111 -7.360 -0.709 1.00 0.00 N ATOM 504 CA PRO A 457 11.413 -8.651 -0.632 1.00 0.00 C ATOM 505 C PRO A 457 10.034 -8.509 0.003 1.00 0.00 C ATOM 506 O PRO A 457 9.100 -9.249 -0.311 1.00 0.00 O ATOM 507 CB PRO A 457 12.322 -9.513 0.254 1.00 0.00 C ATOM 508 CG PRO A 457 13.185 -8.545 0.985 1.00 0.00 C ATOM 509 CD PRO A 457 13.369 -7.379 0.058 1.00 0.00 C ATOM 0 HA PRO A 457 11.242 -9.081 -1.619 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.737 -10.120 0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.920 -10.199 -0.345 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.718 -8.232 1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.144 -8.994 1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.521 -6.449 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.235 -7.512 -0.591 1.00 0.00 H new ATOM 517 N ASP A 458 9.929 -7.558 0.914 1.00 0.00 N ATOM 518 CA ASP A 458 8.689 -7.308 1.632 1.00 0.00 C ATOM 519 C ASP A 458 7.746 -6.421 0.823 1.00 0.00 C ATOM 520 O ASP A 458 6.541 -6.673 0.771 1.00 0.00 O ATOM 521 CB ASP A 458 9.006 -6.657 2.981 1.00 0.00 C ATOM 522 CG ASP A 458 7.772 -6.364 3.815 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.935 -7.274 3.993 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.663 -5.233 4.341 1.00 0.00 O ATOM 0 H ASP A 458 10.696 -6.939 1.177 1.00 0.00 H new ATOM 0 HA ASP A 458 8.185 -8.260 1.795 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.669 -7.313 3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.548 -5.727 2.809 1.00 0.00 H new ATOM 529 N CYS A 459 8.282 -5.366 0.222 1.00 0.00 N ATOM 530 CA CYS A 459 7.466 -4.387 -0.480 1.00 0.00 C ATOM 531 C CYS A 459 8.254 -3.762 -1.625 1.00 0.00 C ATOM 532 O CYS A 459 9.467 -3.578 -1.521 1.00 0.00 O ATOM 533 CB CYS A 459 7.031 -3.290 0.490 1.00 0.00 C ATOM 534 SG CYS A 459 6.104 -3.871 1.949 1.00 0.00 S ATOM 0 H CYS A 459 9.282 -5.167 0.208 1.00 0.00 H new ATOM 0 HA CYS A 459 6.588 -4.891 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.918 -2.756 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.414 -2.572 -0.051 1.00 0.00 H new ATOM 539 N LYS A 460 7.576 -3.428 -2.713 1.00 0.00 N ATOM 540 CA LYS A 460 8.249 -2.806 -3.842 1.00 0.00 C ATOM 541 C LYS A 460 8.322 -1.296 -3.660 1.00 0.00 C ATOM 542 O LYS A 460 7.296 -0.628 -3.501 1.00 0.00 O ATOM 543 CB LYS A 460 7.538 -3.125 -5.157 1.00 0.00 C ATOM 544 CG LYS A 460 8.353 -2.731 -6.381 1.00 0.00 C ATOM 545 CD LYS A 460 7.518 -1.988 -7.412 1.00 0.00 C ATOM 546 CE LYS A 460 6.420 -2.863 -7.992 1.00 0.00 C ATOM 547 NZ LYS A 460 5.698 -2.184 -9.100 1.00 0.00 N ATOM 0 H LYS A 460 6.574 -3.575 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 460 9.259 -3.214 -3.883 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.323 -4.193 -5.198 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.580 -2.606 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 460 9.189 -2.103 -6.072 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.778 -3.626 -6.836 1.00 0.00 H new ATOM 0 HD2 LYS A 460 7.073 -1.106 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.164 -1.636 -8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 460 6.853 -3.794 -8.357 1.00 0.00 H new ATOM 0 HE3 LYS A 460 5.713 -3.127 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 4.683 -2.142 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.068 -1.219 -9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 5.838 -2.716 -9.983 1.00 0.00 H new ATOM 561 N TRP A 461 9.518 -0.755 -3.799 1.00 0.00 N ATOM 562 CA TRP A 461 9.710 0.683 -3.777 1.00 0.00 C ATOM 563 C TRP A 461 9.741 1.203 -5.208 1.00 0.00 C ATOM 564 O TRP A 461 10.655 0.890 -5.973 1.00 0.00 O ATOM 565 CB TRP A 461 11.013 1.033 -3.058 1.00 0.00 C ATOM 566 CG TRP A 461 11.180 2.492 -2.749 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.045 3.358 -3.344 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.484 3.244 -1.751 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.931 4.604 -2.773 1.00 0.00 N ATOM 570 CE2 TRP A 461 10.977 4.560 -1.793 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.487 2.935 -0.832 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.506 5.558 -0.938 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.021 3.922 0.008 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.528 5.220 -0.051 1.00 0.00 C ATOM 0 H TRP A 461 10.375 -1.293 -3.929 1.00 0.00 H new ATOM 0 HA TRP A 461 8.886 1.151 -3.238 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.062 0.469 -2.126 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.852 0.706 -3.673 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.722 3.104 -4.147 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.471 5.428 -3.037 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.084 1.935 -0.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.902 6.562 -0.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.249 3.687 0.725 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.138 5.972 0.619 1.00 0.00 H new ATOM 585 N GLU A 462 8.715 1.947 -5.585 1.00 0.00 N ATOM 586 CA GLU A 462 8.583 2.442 -6.948 1.00 0.00 C ATOM 587 C GLU A 462 9.403 3.718 -7.149 1.00 0.00 C ATOM 588 O GLU A 462 8.918 4.702 -7.712 1.00 0.00 O ATOM 589 CB GLU A 462 7.103 2.697 -7.266 1.00 0.00 C ATOM 590 CG GLU A 462 6.789 2.776 -8.752 1.00 0.00 C ATOM 591 CD GLU A 462 7.009 1.460 -9.468 1.00 0.00 C ATOM 592 OE1 GLU A 462 6.295 0.480 -9.164 1.00 0.00 O ATOM 593 OE2 GLU A 462 7.888 1.401 -10.353 1.00 0.00 O ATOM 0 H GLU A 462 7.956 2.224 -4.963 1.00 0.00 H new ATOM 0 HA GLU A 462 8.969 1.686 -7.632 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.505 1.901 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.796 3.629 -6.791 1.00 0.00 H new ATOM 0 HG2 GLU A 462 5.753 3.088 -8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.413 3.543 -9.211 1.00 0.00 H new ATOM 600 N GLY A 463 10.652 3.687 -6.693 1.00 0.00 N ATOM 601 CA GLY A 463 11.541 4.828 -6.840 1.00 0.00 C ATOM 602 C GLY A 463 10.989 6.085 -6.200 1.00 0.00 C ATOM 603 O GLY A 463 11.122 7.179 -6.748 1.00 0.00 O ATOM 0 H GLY A 463 11.068 2.885 -6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 463 12.506 4.591 -6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 463 11.717 5.012 -7.900 1.00 0.00 H new ATOM 607 N GLY A 464 10.343 5.927 -5.053 1.00 0.00 N ATOM 608 CA GLY A 464 9.764 7.064 -4.367 1.00 0.00 C ATOM 609 C GLY A 464 8.573 6.674 -3.520 1.00 0.00 C ATOM 610 O GLY A 464 8.349 7.241 -2.450 1.00 0.00 O ATOM 0 H GLY A 464 10.210 5.031 -4.585 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.521 7.529 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.458 7.811 -5.099 1.00 0.00 H new ATOM 614 N THR A 465 7.784 5.741 -4.030 1.00 0.00 N ATOM 615 CA THR A 465 6.574 5.307 -3.356 1.00 0.00 C ATOM 616 C THR A 465 6.592 3.800 -3.103 1.00 0.00 C ATOM 617 O THR A 465 6.806 3.015 -4.025 1.00 0.00 O ATOM 618 CB THR A 465 5.342 5.661 -4.198 1.00 0.00 C ATOM 619 OG1 THR A 465 5.394 7.044 -4.574 1.00 0.00 O ATOM 620 CG2 THR A 465 4.056 5.381 -3.438 1.00 0.00 C ATOM 0 H THR A 465 7.964 5.268 -4.916 1.00 0.00 H new ATOM 0 HA THR A 465 6.526 5.823 -2.397 1.00 0.00 H new ATOM 0 HB THR A 465 5.349 5.037 -5.092 1.00 0.00 H new ATOM 0 HG1 THR A 465 4.606 7.266 -5.113 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.201 5.642 -4.061 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.008 4.323 -3.181 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.035 5.977 -2.526 1.00 0.00 H new ATOM 628 N CYS A 466 6.329 3.400 -1.866 1.00 0.00 N ATOM 629 CA CYS A 466 6.245 1.988 -1.522 1.00 0.00 C ATOM 630 C CYS A 466 4.867 1.457 -1.882 1.00 0.00 C ATOM 631 O CYS A 466 3.858 2.132 -1.661 1.00 0.00 O ATOM 632 CB CYS A 466 6.510 1.767 -0.031 1.00 0.00 C ATOM 633 SG CYS A 466 6.737 0.018 0.438 1.00 0.00 S ATOM 0 H CYS A 466 6.170 4.035 -1.084 1.00 0.00 H new ATOM 0 HA CYS A 466 7.007 1.451 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.401 2.327 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.678 2.179 0.539 1.00 0.00 H new ATOM 638 N LYS A 467 4.825 0.265 -2.447 1.00 0.00 N ATOM 639 CA LYS A 467 3.567 -0.340 -2.841 1.00 0.00 C ATOM 640 C LYS A 467 3.585 -1.836 -2.582 1.00 0.00 C ATOM 641 O LYS A 467 4.621 -2.491 -2.714 1.00 0.00 O ATOM 642 CB LYS A 467 3.267 -0.060 -4.314 1.00 0.00 C ATOM 643 CG LYS A 467 4.430 -0.354 -5.249 1.00 0.00 C ATOM 644 CD LYS A 467 4.054 -0.176 -6.716 1.00 0.00 C ATOM 645 CE LYS A 467 3.553 1.233 -7.022 1.00 0.00 C ATOM 646 NZ LYS A 467 2.085 1.370 -6.808 1.00 0.00 N ATOM 0 H LYS A 467 5.649 -0.304 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 467 2.776 0.106 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.409 -0.658 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.982 0.986 -4.424 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.263 0.306 -5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.775 -1.375 -5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.921 -0.394 -7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.282 -0.899 -6.981 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.078 1.948 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.792 1.485 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 1.640 1.729 -7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 1.681 0.442 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 1.908 2.035 -6.028 1.00 0.00 H new ATOM 660 N ASP A 468 2.451 -2.343 -2.133 1.00 0.00 N ATOM 661 CA ASP A 468 2.312 -3.750 -1.805 1.00 0.00 C ATOM 662 C ASP A 468 2.362 -4.586 -3.072 1.00 0.00 C ATOM 663 O ASP A 468 1.865 -4.110 -4.117 1.00 0.00 O ATOM 664 CB ASP A 468 0.989 -4.011 -1.080 1.00 0.00 C ATOM 665 CG ASP A 468 0.821 -3.204 0.193 1.00 0.00 C ATOM 666 OD1 ASP A 468 0.778 -1.957 0.117 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.710 -3.815 1.280 1.00 0.00 O ATOM 668 OXT ASP A 468 2.894 -5.715 -3.021 1.00 0.00 O ATOM 0 H ASP A 468 1.604 -1.794 -1.986 1.00 0.00 H new ATOM 0 HA ASP A 468 3.136 -4.028 -1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 468 0.164 -3.784 -1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.920 -5.072 -0.839 1.00 0.00 H new