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 Single : A 447 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0227) USER MOD Single : A 449 LYS NZ :NH3+ 174:sc= 0.818 (180deg=0.797) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ -162:sc= -0.0912 (180deg=-0.441) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -172:sc=-0.00313 (180deg=-0.0661) USER MOD Single : A 465 THR OG1 : rot -146:sc= -1.98! USER MOD Single : A 467 LYS NZ :NH3+ -110:sc= -1.43! (180deg=-3.06!) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 1.351 -1.274 1.750 1.00 0.00 N ATOM 344 CA CYS A 446 2.659 -1.038 2.348 1.00 0.00 C ATOM 345 C CYS A 446 3.085 0.425 2.173 1.00 0.00 C ATOM 346 O CYS A 446 4.066 0.875 2.770 1.00 0.00 O ATOM 347 CB CYS A 446 3.682 -1.979 1.705 1.00 0.00 C ATOM 348 SG CYS A 446 5.119 -2.367 2.754 1.00 0.00 S ATOM 0 HA CYS A 446 2.604 -1.239 3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.182 -2.910 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.037 -1.530 0.777 1.00 0.00 H new ATOM 353 N LYS A 447 2.313 1.166 1.379 1.00 0.00 N ATOM 354 CA LYS A 447 2.561 2.583 1.145 1.00 0.00 C ATOM 355 C LYS A 447 2.516 3.352 2.457 1.00 0.00 C ATOM 356 O LYS A 447 1.594 3.184 3.259 1.00 0.00 O ATOM 357 CB LYS A 447 1.510 3.146 0.186 1.00 0.00 C ATOM 358 CG LYS A 447 1.875 4.483 -0.427 1.00 0.00 C ATOM 359 CD LYS A 447 0.743 5.009 -1.296 1.00 0.00 C ATOM 360 CE LYS A 447 1.158 6.230 -2.102 1.00 0.00 C ATOM 361 NZ LYS A 447 1.578 7.359 -1.237 1.00 0.00 N ATOM 0 H LYS A 447 1.501 0.800 0.882 1.00 0.00 H new ATOM 0 HA LYS A 447 3.551 2.693 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 447 1.344 2.426 -0.615 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.566 3.251 0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 447 2.097 5.201 0.362 1.00 0.00 H new ATOM 0 HG3 LYS A 447 2.780 4.378 -1.026 1.00 0.00 H new ATOM 0 HD2 LYS A 447 0.413 4.223 -1.975 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.109 5.264 -0.665 1.00 0.00 H new ATOM 0 HE2 LYS A 447 1.978 5.961 -2.768 1.00 0.00 H new ATOM 0 HE3 LYS A 447 0.326 6.547 -2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 1.787 8.190 -1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 0.813 7.590 -0.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 2.430 7.090 -0.704 1.00 0.00 H new ATOM 375 N GLY A 448 3.548 4.133 2.699 1.00 0.00 N ATOM 376 CA GLY A 448 3.653 4.854 3.942 1.00 0.00 C ATOM 377 C GLY A 448 5.021 4.689 4.551 1.00 0.00 C ATOM 378 O GLY A 448 5.577 5.632 5.114 1.00 0.00 O ATOM 0 H GLY A 448 4.322 4.282 2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.453 5.912 3.770 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.896 4.495 4.639 1.00 0.00 H new ATOM 382 N LYS A 449 5.600 3.511 4.367 1.00 0.00 N ATOM 383 CA LYS A 449 6.939 3.248 4.854 1.00 0.00 C ATOM 384 C LYS A 449 7.965 3.903 3.951 1.00 0.00 C ATOM 385 O LYS A 449 7.835 3.867 2.725 1.00 0.00 O ATOM 386 CB LYS A 449 7.212 1.744 4.947 1.00 0.00 C ATOM 387 CG LYS A 449 6.329 1.027 5.952 1.00 0.00 C ATOM 388 CD LYS A 449 6.940 -0.290 6.407 1.00 0.00 C ATOM 389 CE LYS A 449 7.051 -1.296 5.273 1.00 0.00 C ATOM 390 NZ LYS A 449 7.557 -2.610 5.752 1.00 0.00 N ATOM 0 H LYS A 449 5.162 2.726 3.885 1.00 0.00 H new ATOM 0 HA LYS A 449 7.018 3.671 5.855 1.00 0.00 H new ATOM 0 HB2 LYS A 449 7.068 1.296 3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.256 1.589 5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.168 1.670 6.817 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.352 0.839 5.507 1.00 0.00 H new ATOM 0 HD2 LYS A 449 7.930 -0.104 6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 449 6.332 -0.713 7.207 1.00 0.00 H new ATOM 0 HE2 LYS A 449 6.074 -1.430 4.808 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.719 -0.907 4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.524 -3.299 4.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 8.538 -2.505 6.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 6.963 -2.945 6.537 1.00 0.00 H new ATOM 404 N GLY A 450 8.995 4.468 4.561 1.00 0.00 N ATOM 405 CA GLY A 450 10.076 5.055 3.801 1.00 0.00 C ATOM 406 C GLY A 450 10.857 4.002 3.046 1.00 0.00 C ATOM 407 O GLY A 450 10.600 2.812 3.197 1.00 0.00 O ATOM 0 H GLY A 450 9.101 4.530 5.574 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.674 5.785 3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.744 5.594 4.473 1.00 0.00 H new ATOM 411 N GLU A 451 11.800 4.434 2.228 1.00 0.00 N ATOM 412 CA GLU A 451 12.590 3.525 1.409 1.00 0.00 C ATOM 413 C GLU A 451 13.332 2.491 2.260 1.00 0.00 C ATOM 414 O GLU A 451 13.419 1.319 1.882 1.00 0.00 O ATOM 415 CB GLU A 451 13.552 4.339 0.537 1.00 0.00 C ATOM 416 CG GLU A 451 14.621 3.525 -0.178 1.00 0.00 C ATOM 417 CD GLU A 451 15.911 3.440 0.610 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.473 4.501 0.955 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.381 2.315 0.875 1.00 0.00 O ATOM 0 H GLU A 451 12.041 5.418 2.111 1.00 0.00 H new ATOM 0 HA GLU A 451 11.919 2.960 0.762 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.971 4.882 -0.209 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.043 5.084 1.163 1.00 0.00 H new ATOM 0 HG2 GLU A 451 14.244 2.519 -0.361 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.823 3.972 -1.151 1.00 0.00 H new ATOM 426 N LYS A 452 13.817 2.909 3.424 1.00 0.00 N ATOM 427 CA LYS A 452 14.519 2.001 4.330 1.00 0.00 C ATOM 428 C LYS A 452 13.553 0.982 4.927 1.00 0.00 C ATOM 429 O LYS A 452 13.864 -0.208 5.018 1.00 0.00 O ATOM 430 CB LYS A 452 15.209 2.784 5.452 1.00 0.00 C ATOM 431 CG LYS A 452 16.231 3.794 4.955 1.00 0.00 C ATOM 432 CD LYS A 452 17.404 3.116 4.266 1.00 0.00 C ATOM 433 CE LYS A 452 18.414 4.133 3.767 1.00 0.00 C ATOM 434 NZ LYS A 452 19.570 3.488 3.096 1.00 0.00 N ATOM 0 H LYS A 452 13.738 3.868 3.764 1.00 0.00 H new ATOM 0 HA LYS A 452 15.277 1.470 3.754 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.452 3.305 6.038 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.703 2.081 6.123 1.00 0.00 H new ATOM 0 HG2 LYS A 452 15.752 4.485 4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 452 16.595 4.386 5.795 1.00 0.00 H new ATOM 0 HD2 LYS A 452 17.889 2.429 4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 452 17.041 2.520 3.429 1.00 0.00 H new ATOM 0 HE2 LYS A 452 17.927 4.816 3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.770 4.732 4.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 20.235 4.219 2.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 20.052 2.855 3.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 19.235 2.937 2.280 1.00 0.00 H new ATOM 448 N ASP A 453 12.385 1.459 5.335 1.00 0.00 N ATOM 449 CA ASP A 453 11.372 0.601 5.945 1.00 0.00 C ATOM 450 C ASP A 453 10.736 -0.308 4.901 1.00 0.00 C ATOM 451 O ASP A 453 10.500 -1.491 5.147 1.00 0.00 O ATOM 452 CB ASP A 453 10.290 1.441 6.629 1.00 0.00 C ATOM 453 CG ASP A 453 10.846 2.375 7.685 1.00 0.00 C ATOM 454 OD1 ASP A 453 11.492 3.381 7.319 1.00 0.00 O ATOM 455 OD2 ASP A 453 10.652 2.107 8.889 1.00 0.00 O ATOM 0 H ASP A 453 12.113 2.439 5.255 1.00 0.00 H new ATOM 0 HA ASP A 453 11.865 -0.016 6.696 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.762 2.026 5.876 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.558 0.777 7.088 1.00 0.00 H new ATOM 460 N CYS A 454 10.495 0.247 3.724 1.00 0.00 N ATOM 461 CA CYS A 454 9.952 -0.504 2.602 1.00 0.00 C ATOM 462 C CYS A 454 11.030 -1.414 2.014 1.00 0.00 C ATOM 463 O CYS A 454 11.600 -1.126 0.962 1.00 0.00 O ATOM 464 CB CYS A 454 9.412 0.456 1.533 1.00 0.00 C ATOM 465 SG CYS A 454 8.540 -0.357 0.154 1.00 0.00 S ATOM 0 H CYS A 454 10.670 1.231 3.519 1.00 0.00 H new ATOM 0 HA CYS A 454 9.127 -1.124 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 454 8.733 1.163 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.243 1.034 1.130 1.00 0.00 H new ATOM 470 N LYS A 455 11.374 -2.455 2.758 1.00 0.00 N ATOM 471 CA LYS A 455 12.416 -3.383 2.365 1.00 0.00 C ATOM 472 C LYS A 455 11.998 -4.109 1.095 1.00 0.00 C ATOM 473 O LYS A 455 10.839 -4.472 0.957 1.00 0.00 O ATOM 474 CB LYS A 455 12.649 -4.377 3.498 1.00 0.00 C ATOM 475 CG LYS A 455 13.965 -5.113 3.410 1.00 0.00 C ATOM 476 CD LYS A 455 15.144 -4.167 3.574 1.00 0.00 C ATOM 477 CE LYS A 455 16.459 -4.922 3.629 1.00 0.00 C ATOM 478 NZ LYS A 455 16.506 -5.862 4.778 1.00 0.00 N ATOM 0 H LYS A 455 10.936 -2.677 3.652 1.00 0.00 H new ATOM 0 HA LYS A 455 13.343 -2.844 2.167 1.00 0.00 H new ATOM 0 HB2 LYS A 455 12.605 -3.845 4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 455 11.837 -5.105 3.502 1.00 0.00 H new ATOM 0 HG2 LYS A 455 14.005 -5.883 4.181 1.00 0.00 H new ATOM 0 HG3 LYS A 455 14.036 -5.621 2.448 1.00 0.00 H new ATOM 0 HD2 LYS A 455 15.163 -3.461 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 455 15.020 -3.584 4.486 1.00 0.00 H new ATOM 0 HE2 LYS A 455 16.600 -5.475 2.700 1.00 0.00 H new ATOM 0 HE3 LYS A 455 17.283 -4.212 3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 17.493 -6.128 4.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 16.102 -5.403 5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 15.956 -6.715 4.551 1.00 0.00 H new ATOM 492 N SER A 456 12.909 -4.227 0.138 1.00 0.00 N ATOM 493 CA SER A 456 12.573 -4.776 -1.176 1.00 0.00 C ATOM 494 C SER A 456 11.898 -6.153 -1.103 1.00 0.00 C ATOM 495 O SER A 456 10.838 -6.339 -1.701 1.00 0.00 O ATOM 496 CB SER A 456 13.814 -4.832 -2.070 1.00 0.00 C ATOM 497 OG SER A 456 14.407 -3.550 -2.196 1.00 0.00 O ATOM 0 H SER A 456 13.885 -3.951 0.243 1.00 0.00 H new ATOM 0 HA SER A 456 11.842 -4.097 -1.616 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.537 -5.532 -1.651 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.540 -5.209 -3.056 1.00 0.00 H new ATOM 0 HG SER A 456 15.199 -3.611 -2.770 1.00 0.00 H new ATOM 503 N PRO A 457 12.472 -7.147 -0.392 1.00 0.00 N ATOM 504 CA PRO A 457 11.849 -8.470 -0.280 1.00 0.00 C ATOM 505 C PRO A 457 10.480 -8.390 0.388 1.00 0.00 C ATOM 506 O PRO A 457 9.570 -9.156 0.069 1.00 0.00 O ATOM 507 CB PRO A 457 12.822 -9.269 0.596 1.00 0.00 C ATOM 508 CG PRO A 457 14.110 -8.527 0.518 1.00 0.00 C ATOM 509 CD PRO A 457 13.740 -7.081 0.358 1.00 0.00 C ATOM 0 HA PRO A 457 11.680 -8.924 -1.256 1.00 0.00 H new ATOM 0 HB2 PRO A 457 12.465 -9.333 1.624 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.933 -10.291 0.232 1.00 0.00 H new ATOM 0 HG2 PRO A 457 14.705 -8.681 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.710 -8.873 -0.324 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.614 -6.587 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.504 -6.526 -0.187 1.00 0.00 H new ATOM 517 N ASP A 458 10.345 -7.449 1.309 1.00 0.00 N ATOM 518 CA ASP A 458 9.103 -7.253 2.045 1.00 0.00 C ATOM 519 C ASP A 458 8.057 -6.519 1.205 1.00 0.00 C ATOM 520 O ASP A 458 6.886 -6.900 1.196 1.00 0.00 O ATOM 521 CB ASP A 458 9.376 -6.479 3.340 1.00 0.00 C ATOM 522 CG ASP A 458 8.127 -6.278 4.179 1.00 0.00 C ATOM 523 OD1 ASP A 458 7.412 -7.271 4.439 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.877 -5.134 4.619 1.00 0.00 O ATOM 0 H ASP A 458 11.089 -6.801 1.568 1.00 0.00 H new ATOM 0 HA ASP A 458 8.702 -8.237 2.288 1.00 0.00 H new ATOM 0 HB2 ASP A 458 10.121 -7.015 3.928 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.803 -5.507 3.094 1.00 0.00 H new ATOM 529 N CYS A 459 8.477 -5.461 0.518 1.00 0.00 N ATOM 530 CA CYS A 459 7.563 -4.625 -0.247 1.00 0.00 C ATOM 531 C CYS A 459 8.268 -4.015 -1.457 1.00 0.00 C ATOM 532 O CYS A 459 9.466 -3.734 -1.418 1.00 0.00 O ATOM 533 CB CYS A 459 7.004 -3.508 0.644 1.00 0.00 C ATOM 534 SG CYS A 459 5.861 -4.079 1.952 1.00 0.00 S ATOM 0 H CYS A 459 9.451 -5.162 0.477 1.00 0.00 H new ATOM 0 HA CYS A 459 6.744 -5.250 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.837 -2.983 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.484 -2.785 0.015 1.00 0.00 H new ATOM 539 N LYS A 460 7.524 -3.822 -2.538 1.00 0.00 N ATOM 540 CA LYS A 460 8.080 -3.233 -3.748 1.00 0.00 C ATOM 541 C LYS A 460 8.179 -1.715 -3.606 1.00 0.00 C ATOM 542 O LYS A 460 7.206 -1.052 -3.247 1.00 0.00 O ATOM 543 CB LYS A 460 7.212 -3.584 -4.958 1.00 0.00 C ATOM 544 CG LYS A 460 7.015 -5.077 -5.174 1.00 0.00 C ATOM 545 CD LYS A 460 8.329 -5.784 -5.457 1.00 0.00 C ATOM 546 CE LYS A 460 8.114 -7.258 -5.767 1.00 0.00 C ATOM 547 NZ LYS A 460 7.536 -8.001 -4.615 1.00 0.00 N ATOM 0 H LYS A 460 6.535 -4.064 -2.601 1.00 0.00 H new ATOM 0 HA LYS A 460 9.080 -3.640 -3.898 1.00 0.00 H new ATOM 0 HB2 LYS A 460 6.236 -3.114 -4.839 1.00 0.00 H new ATOM 0 HB3 LYS A 460 7.665 -3.156 -5.852 1.00 0.00 H new ATOM 0 HG2 LYS A 460 6.550 -5.514 -4.290 1.00 0.00 H new ATOM 0 HG3 LYS A 460 6.330 -5.237 -6.006 1.00 0.00 H new ATOM 0 HD2 LYS A 460 8.828 -5.303 -6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.990 -5.685 -4.596 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.451 -7.353 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 460 9.065 -7.710 -6.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 7.534 -9.020 -4.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 8.108 -7.824 -3.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 6.561 -7.680 -4.449 1.00 0.00 H new ATOM 561 N TRP A 461 9.346 -1.168 -3.908 1.00 0.00 N ATOM 562 CA TRP A 461 9.555 0.272 -3.832 1.00 0.00 C ATOM 563 C TRP A 461 9.649 0.863 -5.236 1.00 0.00 C ATOM 564 O TRP A 461 10.450 0.410 -6.056 1.00 0.00 O ATOM 565 CB TRP A 461 10.838 0.577 -3.048 1.00 0.00 C ATOM 566 CG TRP A 461 11.105 2.043 -2.848 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.064 2.793 -3.471 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.434 2.930 -1.943 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.007 4.093 -3.030 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.021 4.200 -2.089 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.390 2.776 -1.030 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.600 5.307 -1.358 1.00 0.00 C ATOM 573 CZ3 TRP A 461 8.976 3.875 -0.303 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.579 5.124 -0.471 1.00 0.00 C ATOM 0 H TRP A 461 10.164 -1.698 -4.208 1.00 0.00 H new ATOM 0 HA TRP A 461 8.708 0.723 -3.315 1.00 0.00 H new ATOM 0 HB2 TRP A 461 10.778 0.094 -2.073 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.685 0.133 -3.572 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.764 2.418 -4.203 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.604 4.855 -3.352 1.00 0.00 H new ATOM 0 HE3 TRP A 461 8.915 1.816 -0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.064 6.274 -1.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.171 3.767 0.409 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.230 5.962 0.113 1.00 0.00 H new ATOM 585 N GLU A 462 8.825 1.864 -5.517 1.00 0.00 N ATOM 586 CA GLU A 462 8.858 2.533 -6.813 1.00 0.00 C ATOM 587 C GLU A 462 9.899 3.659 -6.782 1.00 0.00 C ATOM 588 O GLU A 462 11.005 3.464 -6.286 1.00 0.00 O ATOM 589 CB GLU A 462 7.464 3.069 -7.164 1.00 0.00 C ATOM 590 CG GLU A 462 7.267 3.366 -8.646 1.00 0.00 C ATOM 591 CD GLU A 462 7.435 2.139 -9.520 1.00 0.00 C ATOM 592 OE1 GLU A 462 6.683 1.158 -9.331 1.00 0.00 O ATOM 593 OE2 GLU A 462 8.313 2.150 -10.407 1.00 0.00 O ATOM 0 H GLU A 462 8.128 2.230 -4.869 1.00 0.00 H new ATOM 0 HA GLU A 462 9.146 1.821 -7.587 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.716 2.342 -6.848 1.00 0.00 H new ATOM 0 HB3 GLU A 462 7.283 3.981 -6.594 1.00 0.00 H new ATOM 0 HG2 GLU A 462 6.271 3.781 -8.799 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.982 4.128 -8.957 1.00 0.00 H new ATOM 600 N GLY A 463 9.522 4.849 -7.236 1.00 0.00 N ATOM 601 CA GLY A 463 10.417 5.985 -7.160 1.00 0.00 C ATOM 602 C GLY A 463 10.379 6.629 -5.790 1.00 0.00 C ATOM 603 O GLY A 463 11.407 7.027 -5.242 1.00 0.00 O ATOM 0 H GLY A 463 8.613 5.046 -7.655 1.00 0.00 H new ATOM 0 HA2 GLY A 463 11.434 5.664 -7.385 1.00 0.00 H new ATOM 0 HA3 GLY A 463 10.140 6.719 -7.916 1.00 0.00 H new ATOM 607 N GLY A 464 9.178 6.737 -5.242 1.00 0.00 N ATOM 608 CA GLY A 464 8.998 7.333 -3.939 1.00 0.00 C ATOM 609 C GLY A 464 7.692 6.906 -3.312 1.00 0.00 C ATOM 610 O GLY A 464 6.943 7.730 -2.790 1.00 0.00 O ATOM 0 H GLY A 464 8.316 6.418 -5.685 1.00 0.00 H new ATOM 0 HA2 GLY A 464 9.825 7.047 -3.289 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.023 8.419 -4.028 1.00 0.00 H new ATOM 614 N THR A 465 7.411 5.611 -3.391 1.00 0.00 N ATOM 615 CA THR A 465 6.189 5.055 -2.840 1.00 0.00 C ATOM 616 C THR A 465 6.305 3.541 -2.701 1.00 0.00 C ATOM 617 O THR A 465 6.872 2.863 -3.567 1.00 0.00 O ATOM 618 CB THR A 465 4.952 5.410 -3.703 1.00 0.00 C ATOM 619 OG1 THR A 465 3.768 4.854 -3.122 1.00 0.00 O ATOM 620 CG2 THR A 465 5.104 4.900 -5.128 1.00 0.00 C ATOM 0 H THR A 465 8.020 4.925 -3.836 1.00 0.00 H new ATOM 0 HA THR A 465 6.049 5.499 -1.854 1.00 0.00 H new ATOM 0 HB THR A 465 4.871 6.497 -3.733 1.00 0.00 H new ATOM 0 HG1 THR A 465 3.146 4.593 -3.833 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.219 5.166 -5.706 1.00 0.00 H new ATOM 0 HG22 THR A 465 5.985 5.352 -5.584 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.217 3.816 -5.116 1.00 0.00 H new ATOM 628 N CYS A 466 5.843 3.032 -1.574 1.00 0.00 N ATOM 629 CA CYS A 466 5.904 1.612 -1.283 1.00 0.00 C ATOM 630 C CYS A 466 4.639 0.922 -1.787 1.00 0.00 C ATOM 631 O CYS A 466 3.559 1.514 -1.780 1.00 0.00 O ATOM 632 CB CYS A 466 6.062 1.398 0.224 1.00 0.00 C ATOM 633 SG CYS A 466 6.585 -0.278 0.693 1.00 0.00 S ATOM 0 H CYS A 466 5.415 3.591 -0.835 1.00 0.00 H new ATOM 0 HA CYS A 466 6.765 1.178 -1.792 1.00 0.00 H new ATOM 0 HB2 CYS A 466 6.791 2.113 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.113 1.619 0.712 1.00 0.00 H new ATOM 638 N LYS A 467 4.771 -0.315 -2.245 1.00 0.00 N ATOM 639 CA LYS A 467 3.625 -1.070 -2.733 1.00 0.00 C ATOM 640 C LYS A 467 3.776 -2.544 -2.389 1.00 0.00 C ATOM 641 O LYS A 467 4.865 -2.998 -2.033 1.00 0.00 O ATOM 642 CB LYS A 467 3.440 -0.895 -4.243 1.00 0.00 C ATOM 643 CG LYS A 467 4.552 -1.499 -5.078 1.00 0.00 C ATOM 644 CD LYS A 467 4.199 -1.501 -6.554 1.00 0.00 C ATOM 645 CE LYS A 467 4.067 -0.093 -7.104 1.00 0.00 C ATOM 646 NZ LYS A 467 5.357 0.638 -7.064 1.00 0.00 N ATOM 0 H LYS A 467 5.658 -0.816 -2.289 1.00 0.00 H new ATOM 0 HA LYS A 467 2.735 -0.679 -2.239 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.493 -1.348 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.368 0.169 -4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.472 -0.935 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.744 -2.520 -4.747 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.967 -2.038 -7.111 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.263 -2.039 -6.703 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.706 -0.137 -8.132 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.321 0.454 -6.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 5.309 1.389 -6.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 6.123 -0.023 -6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 5.545 1.062 -7.995 1.00 0.00 H new ATOM 660 N ASP A 468 2.665 -3.263 -2.407 1.00 0.00 N ATOM 661 CA ASP A 468 2.662 -4.670 -2.034 1.00 0.00 C ATOM 662 C ASP A 468 3.238 -5.528 -3.153 1.00 0.00 C ATOM 663 O ASP A 468 3.236 -5.076 -4.319 1.00 0.00 O ATOM 664 CB ASP A 468 1.247 -5.143 -1.689 1.00 0.00 C ATOM 665 CG ASP A 468 0.627 -4.353 -0.554 1.00 0.00 C ATOM 666 OD1 ASP A 468 1.276 -4.210 0.508 1.00 0.00 O ATOM 667 OD2 ASP A 468 -0.516 -3.876 -0.711 1.00 0.00 O ATOM 668 OXT ASP A 468 3.701 -6.650 -2.861 1.00 0.00 O ATOM 0 H ASP A 468 1.752 -2.896 -2.676 1.00 0.00 H new ATOM 0 HA ASP A 468 3.290 -4.779 -1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 468 0.615 -5.059 -2.573 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.277 -6.198 -1.418 1.00 0.00 H new