USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=3 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+ 160:sc= -0.0665 (180deg=-0.42) USER MOD Single : A 449 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) 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 1.808 -1.660 2.806 1.00 0.00 N ATOM 344 CA CYS A 446 3.164 -1.154 2.853 1.00 0.00 C ATOM 345 C CYS A 446 3.233 0.307 2.415 1.00 0.00 C ATOM 346 O CYS A 446 4.036 1.074 2.946 1.00 0.00 O ATOM 347 CB CYS A 446 4.090 -1.982 1.971 1.00 0.00 C ATOM 348 SG CYS A 446 5.853 -1.690 2.332 1.00 0.00 S ATOM 0 HA CYS A 446 3.491 -1.228 3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.866 -3.040 2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 446 3.894 -1.748 0.925 1.00 0.00 H new ATOM 353 N LYS A 447 2.483 0.665 1.368 1.00 0.00 N ATOM 354 CA LYS A 447 2.571 2.015 0.817 1.00 0.00 C ATOM 355 C LYS A 447 2.233 3.043 1.882 1.00 0.00 C ATOM 356 O LYS A 447 1.200 2.949 2.547 1.00 0.00 O ATOM 357 CB LYS A 447 1.654 2.194 -0.398 1.00 0.00 C ATOM 358 CG LYS A 447 1.936 3.484 -1.165 1.00 0.00 C ATOM 359 CD LYS A 447 1.284 3.497 -2.540 1.00 0.00 C ATOM 360 CE LYS A 447 -0.195 3.825 -2.473 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.442 5.204 -1.971 1.00 0.00 N ATOM 0 H LYS A 447 1.821 0.050 0.895 1.00 0.00 H new ATOM 0 HA LYS A 447 3.598 2.167 0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.776 1.343 -1.069 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.615 2.193 -0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 447 1.574 4.334 -0.586 1.00 0.00 H new ATOM 0 HG3 LYS A 447 3.013 3.609 -1.276 1.00 0.00 H new ATOM 0 HD2 LYS A 447 1.788 4.229 -3.172 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.417 2.523 -3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.635 3.717 -3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.695 3.108 -1.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -1.396 5.510 -2.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -0.365 5.215 -0.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 0.262 5.853 -2.377 1.00 0.00 H new ATOM 375 N GLY A 448 3.143 3.979 2.086 1.00 0.00 N ATOM 376 CA GLY A 448 2.958 4.961 3.124 1.00 0.00 C ATOM 377 C GLY A 448 4.192 5.126 3.983 1.00 0.00 C ATOM 378 O GLY A 448 4.333 6.133 4.683 1.00 0.00 O ATOM 0 H GLY A 448 4.006 4.075 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 448 2.701 5.919 2.673 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.117 4.668 3.752 1.00 0.00 H new ATOM 382 N LYS A 449 5.070 4.125 3.974 1.00 0.00 N ATOM 383 CA LYS A 449 6.271 4.176 4.803 1.00 0.00 C ATOM 384 C LYS A 449 7.442 4.751 4.003 1.00 0.00 C ATOM 385 O LYS A 449 7.236 5.483 3.028 1.00 0.00 O ATOM 386 CB LYS A 449 6.604 2.772 5.329 1.00 0.00 C ATOM 387 CG LYS A 449 5.371 1.959 5.691 1.00 0.00 C ATOM 388 CD LYS A 449 5.704 0.517 6.044 1.00 0.00 C ATOM 389 CE LYS A 449 6.456 0.413 7.358 1.00 0.00 C ATOM 390 NZ LYS A 449 6.565 -0.997 7.820 1.00 0.00 N ATOM 0 H LYS A 449 4.975 3.280 3.410 1.00 0.00 H new ATOM 0 HA LYS A 449 6.089 4.830 5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.176 2.234 4.573 1.00 0.00 H new ATOM 0 HB3 LYS A 449 7.242 2.862 6.208 1.00 0.00 H new ATOM 0 HG2 LYS A 449 4.866 2.428 6.535 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.673 1.972 4.854 1.00 0.00 H new ATOM 0 HD2 LYS A 449 4.783 -0.063 6.106 1.00 0.00 H new ATOM 0 HD3 LYS A 449 6.304 0.078 5.247 1.00 0.00 H new ATOM 0 HE2 LYS A 449 7.454 0.836 7.241 1.00 0.00 H new ATOM 0 HE3 LYS A 449 5.946 1.006 8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.085 -1.028 8.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 5.613 -1.392 7.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.074 -1.558 7.107 1.00 0.00 H new ATOM 404 N GLY A 450 8.660 4.371 4.365 1.00 0.00 N ATOM 405 CA GLY A 450 9.827 4.826 3.641 1.00 0.00 C ATOM 406 C GLY A 450 10.706 3.675 3.223 1.00 0.00 C ATOM 407 O GLY A 450 10.550 2.579 3.734 1.00 0.00 O ATOM 0 H GLY A 450 8.860 3.753 5.151 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.514 5.384 2.759 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.398 5.512 4.266 1.00 0.00 H new ATOM 411 N GLU A 451 11.570 3.920 2.242 1.00 0.00 N ATOM 412 CA GLU A 451 12.425 2.891 1.635 1.00 0.00 C ATOM 413 C GLU A 451 13.050 1.937 2.659 1.00 0.00 C ATOM 414 O GLU A 451 13.111 0.731 2.424 1.00 0.00 O ATOM 415 CB GLU A 451 13.526 3.564 0.810 1.00 0.00 C ATOM 416 CG GLU A 451 14.460 2.590 0.114 1.00 0.00 C ATOM 417 CD GLU A 451 15.595 3.283 -0.610 1.00 0.00 C ATOM 418 OE1 GLU A 451 15.679 4.530 -0.550 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.418 2.583 -1.236 1.00 0.00 O ATOM 0 H GLU A 451 11.702 4.847 1.838 1.00 0.00 H new ATOM 0 HA GLU A 451 11.784 2.282 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.063 4.206 0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.112 4.209 1.464 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.872 1.900 0.850 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.891 1.994 -0.599 1.00 0.00 H new ATOM 426 N LYS A 452 13.540 2.472 3.769 1.00 0.00 N ATOM 427 CA LYS A 452 14.182 1.643 4.791 1.00 0.00 C ATOM 428 C LYS A 452 13.190 0.658 5.408 1.00 0.00 C ATOM 429 O LYS A 452 13.484 -0.532 5.537 1.00 0.00 O ATOM 430 CB LYS A 452 14.814 2.519 5.875 1.00 0.00 C ATOM 431 CG LYS A 452 15.945 3.392 5.359 1.00 0.00 C ATOM 432 CD LYS A 452 17.007 2.564 4.655 1.00 0.00 C ATOM 433 CE LYS A 452 18.075 3.443 4.026 1.00 0.00 C ATOM 434 NZ LYS A 452 19.051 2.648 3.234 1.00 0.00 N ATOM 0 H LYS A 452 13.508 3.468 3.988 1.00 0.00 H new ATOM 0 HA LYS A 452 14.970 1.066 4.307 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.044 3.155 6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.192 1.881 6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 452 15.547 4.137 4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.396 3.935 6.190 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.470 1.882 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.540 1.951 3.885 1.00 0.00 H new ATOM 0 HE2 LYS A 452 17.602 4.184 3.381 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.602 3.990 4.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 19.763 3.284 2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 19.521 1.958 3.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 18.552 2.146 2.472 1.00 0.00 H new ATOM 448 N ASP A 453 11.985 1.137 5.695 1.00 0.00 N ATOM 449 CA ASP A 453 10.912 0.277 6.193 1.00 0.00 C ATOM 450 C ASP A 453 10.389 -0.595 5.060 1.00 0.00 C ATOM 451 O ASP A 453 10.305 -1.819 5.172 1.00 0.00 O ATOM 452 CB ASP A 453 9.765 1.121 6.758 1.00 0.00 C ATOM 453 CG ASP A 453 10.189 2.018 7.902 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.581 1.493 8.968 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.139 3.257 7.741 1.00 0.00 O ATOM 0 H ASP A 453 11.724 2.118 5.592 1.00 0.00 H new ATOM 0 HA ASP A 453 11.311 -0.352 6.989 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.347 1.735 5.960 1.00 0.00 H new ATOM 0 HB3 ASP A 453 8.970 0.459 7.100 1.00 0.00 H new ATOM 460 N CYS A 454 10.069 0.069 3.963 1.00 0.00 N ATOM 461 CA CYS A 454 9.605 -0.533 2.743 1.00 0.00 C ATOM 462 C CYS A 454 10.736 -1.256 2.010 1.00 0.00 C ATOM 463 O CYS A 454 11.027 -0.959 0.848 1.00 0.00 O ATOM 464 CB CYS A 454 9.068 0.609 1.900 1.00 0.00 C ATOM 465 SG CYS A 454 7.682 1.498 2.678 1.00 0.00 S ATOM 0 H CYS A 454 10.131 1.085 3.904 1.00 0.00 H new ATOM 0 HA CYS A 454 8.842 -1.285 2.943 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.875 1.314 1.701 1.00 0.00 H new ATOM 0 HB3 CYS A 454 8.742 0.217 0.936 1.00 0.00 H new ATOM 470 N LYS A 455 11.411 -2.156 2.715 1.00 0.00 N ATOM 471 CA LYS A 455 12.548 -2.879 2.164 1.00 0.00 C ATOM 472 C LYS A 455 12.114 -3.741 0.989 1.00 0.00 C ATOM 473 O LYS A 455 10.995 -4.247 0.964 1.00 0.00 O ATOM 474 CB LYS A 455 13.234 -3.722 3.245 1.00 0.00 C ATOM 475 CG LYS A 455 12.298 -4.662 3.987 1.00 0.00 C ATOM 476 CD LYS A 455 13.012 -5.352 5.138 1.00 0.00 C ATOM 477 CE LYS A 455 14.112 -6.277 4.646 1.00 0.00 C ATOM 478 NZ LYS A 455 14.836 -6.935 5.764 1.00 0.00 N ATOM 0 H LYS A 455 11.187 -2.403 3.679 1.00 0.00 H new ATOM 0 HA LYS A 455 13.274 -2.152 1.799 1.00 0.00 H new ATOM 0 HB2 LYS A 455 14.029 -4.308 2.784 1.00 0.00 H new ATOM 0 HB3 LYS A 455 13.707 -3.054 3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 455 11.444 -4.103 4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.907 -5.410 3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 455 13.439 -4.601 5.803 1.00 0.00 H new ATOM 0 HD3 LYS A 455 12.291 -5.923 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 455 13.680 -7.039 3.997 1.00 0.00 H new ATOM 0 HE3 LYS A 455 14.819 -5.708 4.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 15.577 -7.556 5.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 15.271 -6.210 6.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 14.167 -7.500 6.326 1.00 0.00 H new ATOM 492 N SER A 456 12.969 -3.804 -0.019 1.00 0.00 N ATOM 493 CA SER A 456 12.652 -4.453 -1.291 1.00 0.00 C ATOM 494 C SER A 456 12.084 -5.876 -1.126 1.00 0.00 C ATOM 495 O SER A 456 11.086 -6.207 -1.767 1.00 0.00 O ATOM 496 CB SER A 456 13.894 -4.462 -2.192 1.00 0.00 C ATOM 497 OG SER A 456 13.557 -4.726 -3.543 1.00 0.00 O ATOM 0 H SER A 456 13.908 -3.406 0.017 1.00 0.00 H new ATOM 0 HA SER A 456 11.860 -3.868 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.400 -3.499 -2.124 1.00 0.00 H new ATOM 0 HB3 SER A 456 14.596 -5.217 -1.837 1.00 0.00 H new ATOM 0 HG SER A 456 14.370 -4.723 -4.090 1.00 0.00 H new ATOM 503 N PRO A 457 12.706 -6.764 -0.319 1.00 0.00 N ATOM 504 CA PRO A 457 12.205 -8.134 -0.145 1.00 0.00 C ATOM 505 C PRO A 457 10.762 -8.173 0.366 1.00 0.00 C ATOM 506 O PRO A 457 9.975 -9.032 -0.035 1.00 0.00 O ATOM 507 CB PRO A 457 13.151 -8.749 0.892 1.00 0.00 C ATOM 508 CG PRO A 457 13.858 -7.596 1.516 1.00 0.00 C ATOM 509 CD PRO A 457 13.938 -6.539 0.456 1.00 0.00 C ATOM 0 HA PRO A 457 12.188 -8.672 -1.093 1.00 0.00 H new ATOM 0 HB2 PRO A 457 12.598 -9.321 1.637 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.856 -9.435 0.422 1.00 0.00 H new ATOM 0 HG2 PRO A 457 13.317 -7.233 2.390 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.853 -7.885 1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.970 -5.537 0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.830 -6.650 -0.160 1.00 0.00 H new ATOM 517 N ASP A 458 10.429 -7.244 1.253 1.00 0.00 N ATOM 518 CA ASP A 458 9.092 -7.176 1.837 1.00 0.00 C ATOM 519 C ASP A 458 8.147 -6.384 0.938 1.00 0.00 C ATOM 520 O ASP A 458 6.949 -6.659 0.880 1.00 0.00 O ATOM 521 CB ASP A 458 9.157 -6.522 3.221 1.00 0.00 C ATOM 522 CG ASP A 458 7.975 -6.864 4.115 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.814 -6.688 3.696 1.00 0.00 O ATOM 524 OD2 ASP A 458 8.208 -7.281 5.270 1.00 0.00 O ATOM 0 H ASP A 458 11.069 -6.523 1.586 1.00 0.00 H new ATOM 0 HA ASP A 458 8.710 -8.192 1.934 1.00 0.00 H new ATOM 0 HB2 ASP A 458 10.077 -6.831 3.716 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.208 -5.440 3.100 1.00 0.00 H new ATOM 529 N CYS A 459 8.674 -5.339 0.313 1.00 0.00 N ATOM 530 CA CYS A 459 7.857 -4.413 -0.453 1.00 0.00 C ATOM 531 C CYS A 459 8.543 -4.026 -1.747 1.00 0.00 C ATOM 532 O CYS A 459 9.713 -3.647 -1.754 1.00 0.00 O ATOM 533 CB CYS A 459 7.604 -3.158 0.374 1.00 0.00 C ATOM 534 SG CYS A 459 6.735 -3.465 1.941 1.00 0.00 S ATOM 0 H CYS A 459 9.669 -5.113 0.323 1.00 0.00 H new ATOM 0 HA CYS A 459 6.914 -4.904 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 459 8.559 -2.678 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 459 7.021 -2.455 -0.221 1.00 0.00 H new ATOM 539 N LYS A 460 7.778 -4.025 -2.823 1.00 0.00 N ATOM 540 CA LYS A 460 8.280 -3.574 -4.103 1.00 0.00 C ATOM 541 C LYS A 460 8.438 -2.059 -4.070 1.00 0.00 C ATOM 542 O LYS A 460 7.698 -1.372 -3.367 1.00 0.00 O ATOM 543 CB LYS A 460 7.329 -3.998 -5.225 1.00 0.00 C ATOM 544 CG LYS A 460 7.910 -3.840 -6.617 1.00 0.00 C ATOM 545 CD LYS A 460 6.937 -4.323 -7.674 1.00 0.00 C ATOM 546 CE LYS A 460 7.557 -4.284 -9.060 1.00 0.00 C ATOM 547 NZ LYS A 460 6.605 -4.738 -10.106 1.00 0.00 N ATOM 0 H LYS A 460 6.805 -4.332 -2.834 1.00 0.00 H new ATOM 0 HA LYS A 460 9.251 -4.030 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.049 -5.041 -5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.415 -3.409 -5.155 1.00 0.00 H new ATOM 0 HG2 LYS A 460 8.155 -2.793 -6.795 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.841 -4.402 -6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 460 6.623 -5.341 -7.443 1.00 0.00 H new ATOM 0 HD3 LYS A 460 6.042 -3.702 -7.657 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.884 -3.268 -9.283 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.445 -4.916 -9.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 7.067 -4.696 -11.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.312 -5.716 -9.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 5.769 -4.120 -10.106 1.00 0.00 H new ATOM 561 N TRP A 461 9.464 -1.549 -4.721 1.00 0.00 N ATOM 562 CA TRP A 461 9.734 -0.123 -4.681 1.00 0.00 C ATOM 563 C TRP A 461 9.600 0.474 -6.076 1.00 0.00 C ATOM 564 O TRP A 461 10.182 -0.039 -7.031 1.00 0.00 O ATOM 565 CB TRP A 461 11.138 0.130 -4.129 1.00 0.00 C ATOM 566 CG TRP A 461 11.349 1.535 -3.668 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.164 2.471 -4.237 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.754 2.161 -2.524 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.097 3.646 -3.531 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.243 3.478 -2.471 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.852 1.740 -1.539 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.861 4.372 -1.476 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.481 2.632 -0.558 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.982 3.933 -0.533 1.00 0.00 C ATOM 0 H TRP A 461 10.120 -2.094 -5.280 1.00 0.00 H new ATOM 0 HA TRP A 461 9.008 0.356 -4.024 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.321 -0.549 -3.296 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.872 -0.106 -4.900 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.773 2.310 -5.115 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.600 4.504 -3.758 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.455 0.736 -1.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.248 5.380 -1.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.788 2.318 0.208 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.667 4.606 0.250 1.00 0.00 H new ATOM 585 N GLU A 462 8.789 1.517 -6.204 1.00 0.00 N ATOM 586 CA GLU A 462 8.576 2.150 -7.501 1.00 0.00 C ATOM 587 C GLU A 462 9.490 3.359 -7.673 1.00 0.00 C ATOM 588 O GLU A 462 10.365 3.372 -8.538 1.00 0.00 O ATOM 589 CB GLU A 462 7.112 2.576 -7.656 1.00 0.00 C ATOM 590 CG GLU A 462 6.796 3.204 -9.006 1.00 0.00 C ATOM 591 CD GLU A 462 5.359 3.664 -9.114 1.00 0.00 C ATOM 592 OE1 GLU A 462 4.943 4.523 -8.314 1.00 0.00 O ATOM 593 OE2 GLU A 462 4.635 3.170 -10.007 1.00 0.00 O ATOM 0 H GLU A 462 8.272 1.940 -5.433 1.00 0.00 H new ATOM 0 HA GLU A 462 8.817 1.421 -8.274 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.472 1.705 -7.512 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.865 3.287 -6.868 1.00 0.00 H new ATOM 0 HG2 GLU A 462 7.459 4.054 -9.171 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.002 2.481 -9.795 1.00 0.00 H new ATOM 600 N GLY A 463 9.267 4.376 -6.858 1.00 0.00 N ATOM 601 CA GLY A 463 10.047 5.591 -6.955 1.00 0.00 C ATOM 602 C GLY A 463 9.626 6.597 -5.915 1.00 0.00 C ATOM 603 O GLY A 463 8.708 7.385 -6.138 1.00 0.00 O ATOM 0 H GLY A 463 8.556 4.382 -6.127 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.104 5.358 -6.831 1.00 0.00 H new ATOM 0 HA3 GLY A 463 9.930 6.022 -7.949 1.00 0.00 H new ATOM 607 N GLY A 464 10.224 6.496 -4.738 1.00 0.00 N ATOM 608 CA GLY A 464 9.842 7.348 -3.628 1.00 0.00 C ATOM 609 C GLY A 464 8.453 7.019 -3.120 1.00 0.00 C ATOM 610 O GLY A 464 7.731 7.887 -2.632 1.00 0.00 O ATOM 0 H GLY A 464 10.972 5.835 -4.529 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.562 7.234 -2.818 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.877 8.391 -3.941 1.00 0.00 H new ATOM 614 N THR A 465 8.092 5.749 -3.229 1.00 0.00 N ATOM 615 CA THR A 465 6.791 5.272 -2.797 1.00 0.00 C ATOM 616 C THR A 465 6.803 3.749 -2.732 1.00 0.00 C ATOM 617 O THR A 465 7.332 3.084 -3.632 1.00 0.00 O ATOM 618 CB THR A 465 5.663 5.755 -3.748 1.00 0.00 C ATOM 619 OG1 THR A 465 4.381 5.343 -3.253 1.00 0.00 O ATOM 620 CG2 THR A 465 5.857 5.216 -5.165 1.00 0.00 C ATOM 0 H THR A 465 8.693 5.023 -3.619 1.00 0.00 H new ATOM 0 HA THR A 465 6.588 5.682 -1.807 1.00 0.00 H new ATOM 0 HB THR A 465 5.709 6.843 -3.783 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.679 5.656 -3.862 1.00 0.00 H new ATOM 0 HG21 THR A 465 5.050 5.574 -5.804 1.00 0.00 H new ATOM 0 HG22 THR A 465 6.812 5.563 -5.559 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.848 4.126 -5.144 1.00 0.00 H new ATOM 628 N CYS A 466 6.351 3.205 -1.615 1.00 0.00 N ATOM 629 CA CYS A 466 6.370 1.777 -1.418 1.00 0.00 C ATOM 630 C CYS A 466 5.224 1.130 -2.177 1.00 0.00 C ATOM 631 O CYS A 466 4.114 1.649 -2.183 1.00 0.00 O ATOM 632 CB CYS A 466 6.255 1.443 0.064 1.00 0.00 C ATOM 633 SG CYS A 466 6.951 2.672 1.199 1.00 0.00 S ATOM 0 H CYS A 466 5.967 3.736 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 466 7.316 1.389 -1.796 1.00 0.00 H new ATOM 0 HB2 CYS A 466 5.201 1.306 0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 466 6.750 0.488 0.243 1.00 0.00 H new ATOM 638 N LYS A 467 5.467 -0.019 -2.776 1.00 0.00 N ATOM 639 CA LYS A 467 4.401 -0.741 -3.434 1.00 0.00 C ATOM 640 C LYS A 467 3.809 -1.754 -2.467 1.00 0.00 C ATOM 641 O LYS A 467 4.255 -1.859 -1.323 1.00 0.00 O ATOM 642 CB LYS A 467 4.890 -1.398 -4.727 1.00 0.00 C ATOM 643 CG LYS A 467 5.517 -0.408 -5.705 1.00 0.00 C ATOM 644 CD LYS A 467 4.648 0.831 -5.897 1.00 0.00 C ATOM 645 CE LYS A 467 3.324 0.492 -6.555 1.00 0.00 C ATOM 646 NZ LYS A 467 2.356 1.617 -6.497 1.00 0.00 N ATOM 0 H LYS A 467 6.382 -0.467 -2.820 1.00 0.00 H new ATOM 0 HA LYS A 467 3.617 -0.041 -3.723 1.00 0.00 H new ATOM 0 HB2 LYS A 467 5.621 -2.168 -4.481 1.00 0.00 H new ATOM 0 HB3 LYS A 467 4.052 -1.897 -5.213 1.00 0.00 H new ATOM 0 HG2 LYS A 467 6.499 -0.109 -5.339 1.00 0.00 H new ATOM 0 HG3 LYS A 467 5.670 -0.896 -6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.464 1.300 -4.930 1.00 0.00 H new ATOM 0 HD3 LYS A 467 5.182 1.559 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.498 0.220 -7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 467 2.892 -0.381 -6.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 1.468 1.335 -6.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.167 1.861 -5.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 2.754 2.443 -6.987 1.00 0.00 H new ATOM 660 N ASP A 468 2.712 -2.368 -2.859 1.00 0.00 N ATOM 661 CA ASP A 468 1.937 -3.181 -1.945 1.00 0.00 C ATOM 662 C ASP A 468 1.186 -4.273 -2.696 1.00 0.00 C ATOM 663 O ASP A 468 1.062 -4.158 -3.935 1.00 0.00 O ATOM 664 CB ASP A 468 0.953 -2.277 -1.202 1.00 0.00 C ATOM 665 CG ASP A 468 0.321 -2.949 -0.014 1.00 0.00 C ATOM 666 OD1 ASP A 468 1.065 -3.411 0.872 1.00 0.00 O ATOM 667 OD2 ASP A 468 -0.922 -2.972 0.069 1.00 0.00 O ATOM 668 OXT ASP A 468 0.733 -5.243 -2.056 1.00 0.00 O ATOM 0 H ASP A 468 2.336 -2.319 -3.806 1.00 0.00 H new ATOM 0 HA ASP A 468 2.606 -3.666 -1.235 1.00 0.00 H new ATOM 0 HB2 ASP A 468 1.473 -1.378 -0.870 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.171 -1.957 -1.890 1.00 0.00 H new