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 Set 1.1: A 447 LYS NZ :NH3+ -177:sc= 0.155 (180deg=-0.203) USER MOD Set 1.2: A 465 THR OG1 : rot 120:sc= 0.253 USER MOD Single : A 449 LYS NZ :NH3+ -170:sc= 0.131 (180deg=0.0999) USER MOD Single : A 452 LYS NZ :NH3+ -110:sc= 0.692 (180deg=0.449) USER MOD Single : A 455 LYS NZ :NH3+ -164:sc= -0.0574 (180deg=-0.395) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 467 LYS NZ :NH3+ 143:sc= -0.864 (180deg=-3.42!) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 1.819 -1.249 2.372 1.00 0.00 N ATOM 344 CA CYS A 446 3.134 -0.639 2.473 1.00 0.00 C ATOM 345 C CYS A 446 3.150 0.860 2.168 1.00 0.00 C ATOM 346 O CYS A 446 4.091 1.551 2.567 1.00 0.00 O ATOM 347 CB CYS A 446 4.084 -1.362 1.530 1.00 0.00 C ATOM 348 SG CYS A 446 5.339 -2.375 2.380 1.00 0.00 S ATOM 0 HA CYS A 446 3.450 -0.738 3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.504 -2.002 0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.588 -0.626 0.904 1.00 0.00 H new ATOM 353 N LYS A 447 2.198 1.342 1.365 1.00 0.00 N ATOM 354 CA LYS A 447 2.211 2.742 0.933 1.00 0.00 C ATOM 355 C LYS A 447 2.260 3.683 2.132 1.00 0.00 C ATOM 356 O LYS A 447 1.356 3.692 2.965 1.00 0.00 O ATOM 357 CB LYS A 447 0.991 3.053 0.061 1.00 0.00 C ATOM 358 CG LYS A 447 0.962 4.481 -0.463 1.00 0.00 C ATOM 359 CD LYS A 447 -0.232 4.727 -1.371 1.00 0.00 C ATOM 360 CE LYS A 447 -0.140 3.914 -2.652 1.00 0.00 C ATOM 361 NZ LYS A 447 1.019 4.316 -3.492 1.00 0.00 N ATOM 0 H LYS A 447 1.418 0.792 1.005 1.00 0.00 H new ATOM 0 HA LYS A 447 3.110 2.899 0.338 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.975 2.365 -0.784 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.086 2.869 0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 447 0.929 5.175 0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 447 1.882 4.686 -1.010 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -1.150 4.471 -0.842 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.291 5.787 -1.616 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.056 2.856 -2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.060 4.035 -3.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 1.012 3.770 -4.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 0.954 5.331 -3.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 1.903 4.128 -2.977 1.00 0.00 H new ATOM 375 N GLY A 448 3.371 4.385 2.269 1.00 0.00 N ATOM 376 CA GLY A 448 3.579 5.220 3.430 1.00 0.00 C ATOM 377 C GLY A 448 4.954 5.006 4.021 1.00 0.00 C ATOM 378 O GLY A 448 5.552 5.925 4.580 1.00 0.00 O ATOM 0 H GLY A 448 4.136 4.391 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.459 6.267 3.154 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.820 4.999 4.180 1.00 0.00 H new ATOM 382 N LYS A 449 5.460 3.787 3.877 1.00 0.00 N ATOM 383 CA LYS A 449 6.789 3.441 4.365 1.00 0.00 C ATOM 384 C LYS A 449 7.860 4.234 3.636 1.00 0.00 C ATOM 385 O LYS A 449 7.835 4.337 2.408 1.00 0.00 O ATOM 386 CB LYS A 449 7.070 1.948 4.176 1.00 0.00 C ATOM 387 CG LYS A 449 6.344 1.047 5.154 1.00 0.00 C ATOM 388 CD LYS A 449 6.697 -0.411 4.919 1.00 0.00 C ATOM 389 CE LYS A 449 6.101 -1.310 5.986 1.00 0.00 C ATOM 390 NZ LYS A 449 6.423 -2.744 5.753 1.00 0.00 N ATOM 0 H LYS A 449 4.967 3.018 3.424 1.00 0.00 H new ATOM 0 HA LYS A 449 6.815 3.685 5.427 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.790 1.663 3.162 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.142 1.777 4.271 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.605 1.328 6.174 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.268 1.185 5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.335 -0.720 3.938 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.781 -0.526 4.909 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.476 -1.009 6.964 1.00 0.00 H new ATOM 0 HE3 LYS A 449 5.019 -1.180 6.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 5.862 -3.335 6.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.196 -2.995 4.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.436 -2.905 5.927 1.00 0.00 H new ATOM 404 N GLY A 450 8.868 4.668 4.377 1.00 0.00 N ATOM 405 CA GLY A 450 10.025 5.278 3.758 1.00 0.00 C ATOM 406 C GLY A 450 10.866 4.236 3.054 1.00 0.00 C ATOM 407 O GLY A 450 10.586 3.042 3.161 1.00 0.00 O ATOM 0 H GLY A 450 8.905 4.609 5.395 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.704 6.037 3.044 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.624 5.785 4.515 1.00 0.00 H new ATOM 411 N GLU A 451 11.877 4.669 2.317 1.00 0.00 N ATOM 412 CA GLU A 451 12.728 3.748 1.575 1.00 0.00 C ATOM 413 C GLU A 451 13.355 2.710 2.503 1.00 0.00 C ATOM 414 O GLU A 451 13.449 1.531 2.161 1.00 0.00 O ATOM 415 CB GLU A 451 13.829 4.507 0.836 1.00 0.00 C ATOM 416 CG GLU A 451 14.719 3.607 -0.007 1.00 0.00 C ATOM 417 CD GLU A 451 16.060 4.231 -0.333 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.359 5.325 0.187 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.838 3.610 -1.088 1.00 0.00 O ATOM 0 H GLU A 451 12.129 5.652 2.216 1.00 0.00 H new ATOM 0 HA GLU A 451 12.100 3.233 0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.373 5.260 0.193 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.445 5.038 1.562 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.881 2.668 0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.203 3.364 -0.936 1.00 0.00 H new ATOM 426 N LYS A 452 13.801 3.159 3.670 1.00 0.00 N ATOM 427 CA LYS A 452 14.450 2.276 4.630 1.00 0.00 C ATOM 428 C LYS A 452 13.430 1.333 5.263 1.00 0.00 C ATOM 429 O LYS A 452 13.679 0.132 5.393 1.00 0.00 O ATOM 430 CB LYS A 452 15.170 3.090 5.708 1.00 0.00 C ATOM 431 CG LYS A 452 16.070 4.178 5.143 1.00 0.00 C ATOM 432 CD LYS A 452 17.014 3.638 4.079 1.00 0.00 C ATOM 433 CE LYS A 452 17.826 4.750 3.432 1.00 0.00 C ATOM 434 NZ LYS A 452 16.966 5.768 2.764 1.00 0.00 N ATOM 0 H LYS A 452 13.725 4.130 3.974 1.00 0.00 H new ATOM 0 HA LYS A 452 15.191 1.677 4.100 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.429 3.546 6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.768 2.417 6.322 1.00 0.00 H new ATOM 0 HG2 LYS A 452 15.456 4.971 4.715 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.650 4.625 5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.688 2.908 4.527 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.440 3.114 3.315 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.438 5.237 4.191 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.509 4.319 2.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 17.076 5.693 1.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 15.971 5.603 3.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.250 6.719 3.074 1.00 0.00 H new ATOM 448 N ASP A 453 12.261 1.874 5.594 1.00 0.00 N ATOM 449 CA ASP A 453 11.169 1.075 6.149 1.00 0.00 C ATOM 450 C ASP A 453 10.697 0.044 5.136 1.00 0.00 C ATOM 451 O ASP A 453 10.286 -1.061 5.492 1.00 0.00 O ATOM 452 CB ASP A 453 9.993 1.965 6.558 1.00 0.00 C ATOM 453 CG ASP A 453 10.236 2.710 7.854 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.291 2.500 8.486 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.364 3.508 8.257 1.00 0.00 O ATOM 0 H ASP A 453 12.044 2.865 5.488 1.00 0.00 H new ATOM 0 HA ASP A 453 11.547 0.563 7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.796 2.685 5.763 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.098 1.351 6.661 1.00 0.00 H new ATOM 460 N CYS A 454 10.721 0.434 3.873 1.00 0.00 N ATOM 461 CA CYS A 454 10.305 -0.429 2.786 1.00 0.00 C ATOM 462 C CYS A 454 11.286 -1.582 2.614 1.00 0.00 C ATOM 463 O CYS A 454 12.382 -1.398 2.081 1.00 0.00 O ATOM 464 CB CYS A 454 10.236 0.374 1.483 1.00 0.00 C ATOM 465 SG CYS A 454 9.380 -0.482 0.123 1.00 0.00 S ATOM 0 H CYS A 454 11.030 1.359 3.574 1.00 0.00 H new ATOM 0 HA CYS A 454 9.320 -0.832 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.729 1.319 1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 454 11.250 0.616 1.164 1.00 0.00 H new ATOM 470 N LYS A 455 10.859 -2.783 2.969 1.00 0.00 N ATOM 471 CA LYS A 455 11.668 -3.966 2.719 1.00 0.00 C ATOM 472 C LYS A 455 11.407 -4.456 1.309 1.00 0.00 C ATOM 473 O LYS A 455 10.258 -4.604 0.919 1.00 0.00 O ATOM 474 CB LYS A 455 11.360 -5.075 3.726 1.00 0.00 C ATOM 475 CG LYS A 455 12.187 -4.999 5.002 1.00 0.00 C ATOM 476 CD LYS A 455 11.906 -3.732 5.789 1.00 0.00 C ATOM 477 CE LYS A 455 12.704 -3.693 7.077 1.00 0.00 C ATOM 478 NZ LYS A 455 12.397 -4.856 7.951 1.00 0.00 N ATOM 0 H LYS A 455 9.966 -2.964 3.427 1.00 0.00 H new ATOM 0 HA LYS A 455 12.719 -3.700 2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 455 10.303 -5.031 3.987 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.531 -6.041 3.251 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.973 -5.867 5.625 1.00 0.00 H new ATOM 0 HG3 LYS A 455 13.247 -5.041 4.750 1.00 0.00 H new ATOM 0 HD2 LYS A 455 12.152 -2.862 5.180 1.00 0.00 H new ATOM 0 HD3 LYS A 455 10.842 -3.672 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.769 -3.684 6.845 1.00 0.00 H new ATOM 0 HE3 LYS A 455 12.486 -2.769 7.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 12.739 -4.666 8.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 11.369 -5.012 7.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 12.868 -5.705 7.577 1.00 0.00 H new ATOM 492 N SER A 456 12.465 -4.634 0.532 1.00 0.00 N ATOM 493 CA SER A 456 12.325 -5.014 -0.870 1.00 0.00 C ATOM 494 C SER A 456 11.583 -6.348 -1.039 1.00 0.00 C ATOM 495 O SER A 456 10.632 -6.423 -1.822 1.00 0.00 O ATOM 496 CB SER A 456 13.697 -5.057 -1.554 1.00 0.00 C ATOM 497 OG SER A 456 13.572 -5.254 -2.950 1.00 0.00 O ATOM 0 H SER A 456 13.429 -4.522 0.846 1.00 0.00 H new ATOM 0 HA SER A 456 11.716 -4.251 -1.355 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.230 -4.126 -1.363 1.00 0.00 H new ATOM 0 HB3 SER A 456 14.295 -5.860 -1.124 1.00 0.00 H new ATOM 0 HG SER A 456 14.463 -5.275 -3.358 1.00 0.00 H new ATOM 503 N PRO A 457 11.969 -7.422 -0.314 1.00 0.00 N ATOM 504 CA PRO A 457 11.277 -8.709 -0.416 1.00 0.00 C ATOM 505 C PRO A 457 9.811 -8.595 -0.005 1.00 0.00 C ATOM 506 O PRO A 457 8.945 -9.286 -0.539 1.00 0.00 O ATOM 507 CB PRO A 457 12.042 -9.623 0.549 1.00 0.00 C ATOM 508 CG PRO A 457 12.769 -8.705 1.466 1.00 0.00 C ATOM 509 CD PRO A 457 13.075 -7.477 0.662 1.00 0.00 C ATOM 0 HA PRO A 457 11.265 -9.086 -1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.361 -10.271 1.100 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.734 -10.271 0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.160 -8.460 2.337 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.684 -9.167 1.837 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.104 -6.584 1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.044 -7.551 0.168 1.00 0.00 H new ATOM 517 N ASP A 458 9.546 -7.714 0.951 1.00 0.00 N ATOM 518 CA ASP A 458 8.197 -7.497 1.454 1.00 0.00 C ATOM 519 C ASP A 458 7.373 -6.631 0.496 1.00 0.00 C ATOM 520 O ASP A 458 6.227 -6.957 0.185 1.00 0.00 O ATOM 521 CB ASP A 458 8.267 -6.851 2.841 1.00 0.00 C ATOM 522 CG ASP A 458 6.905 -6.547 3.428 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.016 -7.426 3.377 1.00 0.00 O ATOM 524 OD2 ASP A 458 6.732 -5.447 3.995 1.00 0.00 O ATOM 0 H ASP A 458 10.256 -7.133 1.397 1.00 0.00 H new ATOM 0 HA ASP A 458 7.697 -8.462 1.529 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.807 -7.515 3.517 1.00 0.00 H new ATOM 0 HB3 ASP A 458 8.841 -5.927 2.776 1.00 0.00 H new ATOM 529 N CYS A 459 7.967 -5.547 0.011 1.00 0.00 N ATOM 530 CA CYS A 459 7.279 -4.631 -0.891 1.00 0.00 C ATOM 531 C CYS A 459 8.265 -4.031 -1.883 1.00 0.00 C ATOM 532 O CYS A 459 9.404 -3.733 -1.533 1.00 0.00 O ATOM 533 CB CYS A 459 6.615 -3.496 -0.106 1.00 0.00 C ATOM 534 SG CYS A 459 5.488 -4.030 1.221 1.00 0.00 S ATOM 0 H CYS A 459 8.927 -5.280 0.228 1.00 0.00 H new ATOM 0 HA CYS A 459 6.515 -5.196 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.395 -2.872 0.330 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.059 -2.870 -0.804 1.00 0.00 H new ATOM 539 N LYS A 460 7.828 -3.836 -3.110 1.00 0.00 N ATOM 540 CA LYS A 460 8.682 -3.234 -4.116 1.00 0.00 C ATOM 541 C LYS A 460 8.596 -1.710 -4.059 1.00 0.00 C ATOM 542 O LYS A 460 7.526 -1.138 -3.834 1.00 0.00 O ATOM 543 CB LYS A 460 8.341 -3.767 -5.511 1.00 0.00 C ATOM 544 CG LYS A 460 6.868 -3.683 -5.877 1.00 0.00 C ATOM 545 CD LYS A 460 6.603 -4.354 -7.214 1.00 0.00 C ATOM 546 CE LYS A 460 6.916 -5.844 -7.163 1.00 0.00 C ATOM 547 NZ LYS A 460 6.674 -6.513 -8.469 1.00 0.00 N ATOM 0 H LYS A 460 6.893 -4.083 -3.435 1.00 0.00 H new ATOM 0 HA LYS A 460 9.714 -3.513 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 460 8.918 -3.210 -6.249 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.659 -4.807 -5.576 1.00 0.00 H new ATOM 0 HG2 LYS A 460 6.269 -4.159 -5.101 1.00 0.00 H new ATOM 0 HG3 LYS A 460 6.559 -2.639 -5.922 1.00 0.00 H new ATOM 0 HD2 LYS A 460 5.560 -4.210 -7.494 1.00 0.00 H new ATOM 0 HD3 LYS A 460 7.209 -3.880 -7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.957 -5.985 -6.871 1.00 0.00 H new ATOM 0 HE3 LYS A 460 6.303 -6.316 -6.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 6.900 -7.525 -8.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 5.675 -6.402 -8.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 7.277 -6.081 -9.197 1.00 0.00 H new ATOM 561 N TRP A 461 9.754 -1.076 -4.136 1.00 0.00 N ATOM 562 CA TRP A 461 9.871 0.369 -4.010 1.00 0.00 C ATOM 563 C TRP A 461 9.876 1.027 -5.386 1.00 0.00 C ATOM 564 O TRP A 461 10.746 0.744 -6.213 1.00 0.00 O ATOM 565 CB TRP A 461 11.171 0.706 -3.265 1.00 0.00 C ATOM 566 CG TRP A 461 11.393 2.172 -3.025 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.275 2.983 -3.682 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.761 2.988 -2.033 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.209 4.257 -3.176 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.292 4.285 -2.159 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.800 2.751 -1.054 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.881 5.337 -1.345 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.397 3.795 -0.248 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.939 5.074 -0.395 1.00 0.00 C ATOM 0 H TRP A 461 10.644 -1.550 -4.288 1.00 0.00 H new ATOM 0 HA TRP A 461 9.016 0.749 -3.450 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.168 0.191 -2.305 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.013 0.313 -3.835 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.928 2.668 -4.482 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.755 5.054 -3.504 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.377 1.765 -0.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.294 6.328 -1.462 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.649 3.620 0.511 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.606 5.869 0.256 1.00 0.00 H new ATOM 585 N GLU A 462 8.917 1.915 -5.625 1.00 0.00 N ATOM 586 CA GLU A 462 8.840 2.631 -6.895 1.00 0.00 C ATOM 587 C GLU A 462 9.809 3.826 -6.899 1.00 0.00 C ATOM 588 O GLU A 462 10.944 3.715 -6.432 1.00 0.00 O ATOM 589 CB GLU A 462 7.399 3.086 -7.143 1.00 0.00 C ATOM 590 CG GLU A 462 7.063 3.271 -8.613 1.00 0.00 C ATOM 591 CD GLU A 462 5.617 3.643 -8.838 1.00 0.00 C ATOM 592 OE1 GLU A 462 5.219 4.762 -8.457 1.00 0.00 O ATOM 593 OE2 GLU A 462 4.864 2.805 -9.372 1.00 0.00 O ATOM 0 H GLU A 462 8.184 2.156 -4.958 1.00 0.00 H new ATOM 0 HA GLU A 462 9.136 1.962 -7.703 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.716 2.353 -6.713 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.229 4.027 -6.619 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.703 4.047 -9.033 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.285 2.349 -9.151 1.00 0.00 H new ATOM 600 N GLY A 463 9.344 4.976 -7.379 1.00 0.00 N ATOM 601 CA GLY A 463 10.165 6.169 -7.364 1.00 0.00 C ATOM 602 C GLY A 463 10.168 6.817 -5.998 1.00 0.00 C ATOM 603 O GLY A 463 11.213 7.232 -5.496 1.00 0.00 O ATOM 0 H GLY A 463 8.413 5.101 -7.777 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.185 5.914 -7.650 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.794 6.878 -8.104 1.00 0.00 H new ATOM 607 N GLY A 464 8.991 6.886 -5.394 1.00 0.00 N ATOM 608 CA GLY A 464 8.852 7.473 -4.078 1.00 0.00 C ATOM 609 C GLY A 464 7.639 6.934 -3.355 1.00 0.00 C ATOM 610 O GLY A 464 6.890 7.684 -2.731 1.00 0.00 O ATOM 0 H GLY A 464 8.120 6.541 -5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.747 7.268 -3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 464 8.771 8.556 -4.169 1.00 0.00 H new ATOM 614 N THR A 465 7.457 5.624 -3.420 1.00 0.00 N ATOM 615 CA THR A 465 6.348 4.974 -2.747 1.00 0.00 C ATOM 616 C THR A 465 6.607 3.475 -2.612 1.00 0.00 C ATOM 617 O THR A 465 7.105 2.821 -3.538 1.00 0.00 O ATOM 618 CB THR A 465 5.002 5.220 -3.482 1.00 0.00 C ATOM 619 OG1 THR A 465 3.903 4.754 -2.684 1.00 0.00 O ATOM 620 CG2 THR A 465 4.968 4.531 -4.840 1.00 0.00 C ATOM 0 H THR A 465 8.067 4.989 -3.935 1.00 0.00 H new ATOM 0 HA THR A 465 6.269 5.414 -1.753 1.00 0.00 H new ATOM 0 HB THR A 465 4.911 6.295 -3.640 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.302 5.502 -2.486 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.011 4.726 -5.323 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.775 4.916 -5.464 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.094 3.457 -4.706 1.00 0.00 H new ATOM 628 N CYS A 466 6.313 2.952 -1.437 1.00 0.00 N ATOM 629 CA CYS A 466 6.470 1.537 -1.160 1.00 0.00 C ATOM 630 C CYS A 466 5.136 0.846 -1.358 1.00 0.00 C ATOM 631 O CYS A 466 4.107 1.368 -0.942 1.00 0.00 O ATOM 632 CB CYS A 466 6.956 1.335 0.274 1.00 0.00 C ATOM 633 SG CYS A 466 7.431 -0.377 0.670 1.00 0.00 S ATOM 0 H CYS A 466 5.959 3.495 -0.649 1.00 0.00 H new ATOM 0 HA CYS A 466 7.208 1.111 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.811 1.987 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.169 1.649 0.960 1.00 0.00 H new ATOM 638 N LYS A 467 5.127 -0.293 -2.031 1.00 0.00 N ATOM 639 CA LYS A 467 3.871 -0.974 -2.284 1.00 0.00 C ATOM 640 C LYS A 467 4.067 -2.477 -2.446 1.00 0.00 C ATOM 641 O LYS A 467 5.021 -2.931 -3.084 1.00 0.00 O ATOM 642 CB LYS A 467 3.164 -0.373 -3.512 1.00 0.00 C ATOM 643 CG LYS A 467 3.626 -0.896 -4.865 1.00 0.00 C ATOM 644 CD LYS A 467 4.909 -0.252 -5.353 1.00 0.00 C ATOM 645 CE LYS A 467 5.145 -0.614 -6.811 1.00 0.00 C ATOM 646 NZ LYS A 467 6.347 0.046 -7.375 1.00 0.00 N ATOM 0 H LYS A 467 5.956 -0.756 -2.404 1.00 0.00 H new ATOM 0 HA LYS A 467 3.233 -0.823 -1.413 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.094 -0.558 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.303 0.708 -3.495 1.00 0.00 H new ATOM 0 HG2 LYS A 467 3.772 -1.974 -4.799 1.00 0.00 H new ATOM 0 HG3 LYS A 467 2.840 -0.725 -5.600 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.848 0.831 -5.243 1.00 0.00 H new ATOM 0 HD3 LYS A 467 5.749 -0.587 -4.745 1.00 0.00 H new ATOM 0 HE2 LYS A 467 5.253 -1.695 -6.900 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.271 -0.332 -7.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 6.826 -0.606 -8.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 6.063 0.905 -7.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 6.996 0.303 -6.604 1.00 0.00 H new ATOM 660 N ASP A 468 3.196 -3.241 -1.798 1.00 0.00 N ATOM 661 CA ASP A 468 3.260 -4.697 -1.855 1.00 0.00 C ATOM 662 C ASP A 468 2.893 -5.193 -3.249 1.00 0.00 C ATOM 663 O ASP A 468 1.720 -5.039 -3.642 1.00 0.00 O ATOM 664 CB ASP A 468 2.318 -5.304 -0.817 1.00 0.00 C ATOM 665 CG ASP A 468 2.233 -6.814 -0.903 1.00 0.00 C ATOM 666 OD1 ASP A 468 3.276 -7.484 -0.765 1.00 0.00 O ATOM 667 OD2 ASP A 468 1.114 -7.339 -1.077 1.00 0.00 O ATOM 668 OXT ASP A 468 3.781 -5.712 -3.956 1.00 0.00 O ATOM 0 H ASP A 468 2.435 -2.876 -1.225 1.00 0.00 H new ATOM 0 HA ASP A 468 4.281 -5.009 -1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 468 2.655 -5.021 0.180 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.322 -4.882 -0.948 1.00 0.00 H new