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+ 180:sc= 0 (180deg=0) USER MOD Single : A 449 LYS NZ :NH3+ -159:sc= 1.02 (180deg=0.0536) USER MOD Single : A 452 LYS NZ :NH3+ -170:sc= 1.24 (180deg=1.11) USER MOD Single : A 455 LYS NZ :NH3+ -153:sc= -0.0816 (180deg=-0.455) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ 166:sc= -0.0109 (180deg=-0.19) USER MOD Single : A 465 THR OG1 : rot 29:sc= 0.0412 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 2.558 -1.863 2.744 1.00 0.00 N ATOM 344 CA CYS A 446 3.739 -1.213 2.203 1.00 0.00 C ATOM 345 C CYS A 446 3.486 0.287 2.088 1.00 0.00 C ATOM 346 O CYS A 446 4.392 1.104 2.259 1.00 0.00 O ATOM 347 CB CYS A 446 4.075 -1.798 0.828 1.00 0.00 C ATOM 348 SG CYS A 446 4.212 -3.616 0.803 1.00 0.00 S ATOM 0 HA CYS A 446 4.583 -1.384 2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.306 -1.493 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.016 -1.369 0.483 1.00 0.00 H new ATOM 353 N LYS A 447 2.234 0.629 1.800 1.00 0.00 N ATOM 354 CA LYS A 447 1.809 2.015 1.651 1.00 0.00 C ATOM 355 C LYS A 447 2.203 2.849 2.868 1.00 0.00 C ATOM 356 O LYS A 447 1.873 2.503 4.003 1.00 0.00 O ATOM 357 CB LYS A 447 0.288 2.066 1.464 1.00 0.00 C ATOM 358 CG LYS A 447 -0.270 3.471 1.305 1.00 0.00 C ATOM 359 CD LYS A 447 0.002 4.038 -0.079 1.00 0.00 C ATOM 360 CE LYS A 447 -0.762 3.275 -1.147 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.618 3.897 -2.487 1.00 0.00 N ATOM 0 H LYS A 447 1.485 -0.049 1.663 1.00 0.00 H new ATOM 0 HA LYS A 447 2.307 2.433 0.776 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.021 1.479 0.586 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.189 1.592 2.322 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -1.345 3.457 1.486 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.172 4.124 2.058 1.00 0.00 H new ATOM 0 HD2 LYS A 447 -0.283 5.090 -0.106 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.070 3.992 -0.290 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.403 2.247 -1.184 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.818 3.234 -0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -1.155 3.345 -3.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -0.984 4.870 -2.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 0.386 3.913 -2.756 1.00 0.00 H new ATOM 375 N GLY A 448 2.862 3.973 2.620 1.00 0.00 N ATOM 376 CA GLY A 448 3.231 4.869 3.697 1.00 0.00 C ATOM 377 C GLY A 448 4.681 4.724 4.119 1.00 0.00 C ATOM 378 O GLY A 448 5.236 5.622 4.756 1.00 0.00 O ATOM 0 H GLY A 448 3.148 4.280 1.690 1.00 0.00 H new ATOM 0 HA2 GLY A 448 3.051 5.897 3.384 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.588 4.680 4.556 1.00 0.00 H new ATOM 382 N LYS A 449 5.273 3.571 3.839 1.00 0.00 N ATOM 383 CA LYS A 449 6.640 3.294 4.257 1.00 0.00 C ATOM 384 C LYS A 449 7.654 4.109 3.472 1.00 0.00 C ATOM 385 O LYS A 449 7.624 4.142 2.239 1.00 0.00 O ATOM 386 CB LYS A 449 6.960 1.815 4.088 1.00 0.00 C ATOM 387 CG LYS A 449 6.165 0.910 4.999 1.00 0.00 C ATOM 388 CD LYS A 449 6.606 -0.529 4.842 1.00 0.00 C ATOM 389 CE LYS A 449 6.000 -1.406 5.914 1.00 0.00 C ATOM 390 NZ LYS A 449 6.283 -0.885 7.278 1.00 0.00 N ATOM 0 H LYS A 449 4.827 2.812 3.324 1.00 0.00 H new ATOM 0 HA LYS A 449 6.710 3.575 5.308 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.772 1.528 3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 449 8.023 1.659 4.274 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.294 1.224 6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 449 5.103 0.997 4.770 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.313 -0.897 3.859 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.693 -0.587 4.893 1.00 0.00 H new ATOM 0 HE2 LYS A 449 4.922 -1.470 5.765 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.395 -2.418 5.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 6.180 -1.653 7.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 7.254 -0.515 7.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 5.613 -0.122 7.504 1.00 0.00 H new ATOM 404 N GLY A 450 8.638 4.631 4.187 1.00 0.00 N ATOM 405 CA GLY A 450 9.765 5.261 3.540 1.00 0.00 C ATOM 406 C GLY A 450 10.694 4.219 2.951 1.00 0.00 C ATOM 407 O GLY A 450 10.460 3.019 3.108 1.00 0.00 O ATOM 0 H GLY A 450 8.675 4.629 5.206 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.413 5.928 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.308 5.875 4.259 1.00 0.00 H new ATOM 411 N GLU A 451 11.738 4.657 2.269 1.00 0.00 N ATOM 412 CA GLU A 451 12.670 3.730 1.637 1.00 0.00 C ATOM 413 C GLU A 451 13.382 2.885 2.695 1.00 0.00 C ATOM 414 O GLU A 451 13.464 1.663 2.573 1.00 0.00 O ATOM 415 CB GLU A 451 13.678 4.502 0.786 1.00 0.00 C ATOM 416 CG GLU A 451 14.291 3.694 -0.350 1.00 0.00 C ATOM 417 CD GLU A 451 15.258 2.625 0.114 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.271 2.971 0.758 1.00 0.00 O ATOM 419 OE2 GLU A 451 15.020 1.436 -0.175 1.00 0.00 O ATOM 0 H GLU A 451 11.964 5.643 2.137 1.00 0.00 H new ATOM 0 HA GLU A 451 12.113 3.056 0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.185 5.379 0.367 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.478 4.864 1.431 1.00 0.00 H new ATOM 0 HG2 GLU A 451 13.491 3.224 -0.922 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.811 4.372 -1.027 1.00 0.00 H new ATOM 426 N LYS A 452 13.808 3.534 3.775 1.00 0.00 N ATOM 427 CA LYS A 452 14.470 2.857 4.887 1.00 0.00 C ATOM 428 C LYS A 452 13.449 2.232 5.833 1.00 0.00 C ATOM 429 O LYS A 452 13.648 2.180 7.048 1.00 0.00 O ATOM 430 CB LYS A 452 15.373 3.837 5.649 1.00 0.00 C ATOM 431 CG LYS A 452 16.678 4.159 4.931 1.00 0.00 C ATOM 432 CD LYS A 452 16.447 4.887 3.619 1.00 0.00 C ATOM 433 CE LYS A 452 17.727 5.021 2.815 1.00 0.00 C ATOM 434 NZ LYS A 452 17.445 5.336 1.390 1.00 0.00 N ATOM 0 H LYS A 452 13.705 4.540 3.904 1.00 0.00 H new ATOM 0 HA LYS A 452 15.087 2.057 4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.825 4.764 5.819 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.602 3.418 6.629 1.00 0.00 H new ATOM 0 HG2 LYS A 452 17.305 4.771 5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 452 17.223 3.235 4.740 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.703 4.349 3.031 1.00 0.00 H new ATOM 0 HD3 LYS A 452 16.039 5.877 3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.348 5.806 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 452 18.296 4.094 2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.322 5.254 0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 16.738 4.669 1.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.078 6.306 1.315 1.00 0.00 H new ATOM 448 N ASP A 453 12.386 1.706 5.252 1.00 0.00 N ATOM 449 CA ASP A 453 11.340 1.016 5.997 1.00 0.00 C ATOM 450 C ASP A 453 10.681 0.000 5.080 1.00 0.00 C ATOM 451 O ASP A 453 10.451 -1.146 5.462 1.00 0.00 O ATOM 452 CB ASP A 453 10.295 2.009 6.514 1.00 0.00 C ATOM 453 CG ASP A 453 9.349 1.397 7.537 1.00 0.00 C ATOM 454 OD1 ASP A 453 8.642 0.421 7.211 1.00 0.00 O ATOM 455 OD2 ASP A 453 9.305 1.904 8.678 1.00 0.00 O ATOM 0 H ASP A 453 12.220 1.744 4.246 1.00 0.00 H new ATOM 0 HA ASP A 453 11.782 0.514 6.858 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.803 2.863 6.962 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.715 2.389 5.673 1.00 0.00 H new ATOM 460 N CYS A 454 10.457 0.425 3.840 1.00 0.00 N ATOM 461 CA CYS A 454 9.915 -0.429 2.796 1.00 0.00 C ATOM 462 C CYS A 454 10.763 -1.688 2.643 1.00 0.00 C ATOM 463 O CYS A 454 11.892 -1.635 2.141 1.00 0.00 O ATOM 464 CB CYS A 454 9.889 0.336 1.466 1.00 0.00 C ATOM 465 SG CYS A 454 9.024 -0.530 0.117 1.00 0.00 S ATOM 0 H CYS A 454 10.649 1.378 3.533 1.00 0.00 H new ATOM 0 HA CYS A 454 8.901 -0.719 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.411 1.303 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.915 0.535 1.155 1.00 0.00 H new ATOM 470 N LYS A 455 10.213 -2.816 3.074 1.00 0.00 N ATOM 471 CA LYS A 455 10.899 -4.092 2.957 1.00 0.00 C ATOM 472 C LYS A 455 10.944 -4.529 1.504 1.00 0.00 C ATOM 473 O LYS A 455 9.916 -4.594 0.840 1.00 0.00 O ATOM 474 CB LYS A 455 10.195 -5.164 3.797 1.00 0.00 C ATOM 475 CG LYS A 455 10.916 -5.531 5.089 1.00 0.00 C ATOM 476 CD LYS A 455 10.998 -4.360 6.054 1.00 0.00 C ATOM 477 CE LYS A 455 12.370 -3.711 6.041 1.00 0.00 C ATOM 478 NZ LYS A 455 13.427 -4.640 6.523 1.00 0.00 N ATOM 0 H LYS A 455 9.292 -2.871 3.508 1.00 0.00 H new ATOM 0 HA LYS A 455 11.916 -3.969 3.328 1.00 0.00 H new ATOM 0 HB2 LYS A 455 9.192 -4.814 4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 455 10.080 -6.063 3.192 1.00 0.00 H new ATOM 0 HG2 LYS A 455 10.397 -6.360 5.570 1.00 0.00 H new ATOM 0 HG3 LYS A 455 11.923 -5.878 4.855 1.00 0.00 H new ATOM 0 HD2 LYS A 455 10.243 -3.619 5.791 1.00 0.00 H new ATOM 0 HD3 LYS A 455 10.769 -4.704 7.063 1.00 0.00 H new ATOM 0 HE2 LYS A 455 12.608 -3.384 5.029 1.00 0.00 H new ATOM 0 HE3 LYS A 455 12.356 -2.820 6.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 14.211 -4.092 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 13.031 -5.270 7.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 13.779 -5.209 5.727 1.00 0.00 H new ATOM 492 N SER A 456 12.133 -4.836 1.019 1.00 0.00 N ATOM 493 CA SER A 456 12.301 -5.284 -0.355 1.00 0.00 C ATOM 494 C SER A 456 11.666 -6.663 -0.588 1.00 0.00 C ATOM 495 O SER A 456 10.950 -6.843 -1.566 1.00 0.00 O ATOM 496 CB SER A 456 13.783 -5.287 -0.728 1.00 0.00 C ATOM 497 OG SER A 456 14.362 -4.012 -0.487 1.00 0.00 O ATOM 0 H SER A 456 12.999 -4.784 1.555 1.00 0.00 H new ATOM 0 HA SER A 456 11.778 -4.582 -1.005 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.308 -6.046 -0.148 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.899 -5.552 -1.779 1.00 0.00 H new ATOM 0 HG SER A 456 15.311 -4.033 -0.730 1.00 0.00 H new ATOM 503 N PRO A 457 11.895 -7.668 0.288 1.00 0.00 N ATOM 504 CA PRO A 457 11.271 -8.982 0.115 1.00 0.00 C ATOM 505 C PRO A 457 9.743 -8.898 0.178 1.00 0.00 C ATOM 506 O PRO A 457 9.039 -9.624 -0.528 1.00 0.00 O ATOM 507 CB PRO A 457 11.814 -9.811 1.284 1.00 0.00 C ATOM 508 CG PRO A 457 12.285 -8.815 2.284 1.00 0.00 C ATOM 509 CD PRO A 457 12.739 -7.620 1.499 1.00 0.00 C ATOM 0 HA PRO A 457 11.500 -9.416 -0.858 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.040 -10.454 1.703 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.628 -10.460 0.962 1.00 0.00 H new ATOM 0 HG2 PRO A 457 11.485 -8.547 2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 457 13.100 -9.220 2.883 1.00 0.00 H new ATOM 0 HD2 PRO A 457 12.592 -6.694 2.055 1.00 0.00 H new ATOM 0 HD3 PRO A 457 13.799 -7.679 1.253 1.00 0.00 H new ATOM 517 N ASP A 458 9.244 -8.017 1.038 1.00 0.00 N ATOM 518 CA ASP A 458 7.810 -7.840 1.227 1.00 0.00 C ATOM 519 C ASP A 458 7.186 -6.987 0.129 1.00 0.00 C ATOM 520 O ASP A 458 6.025 -7.185 -0.231 1.00 0.00 O ATOM 521 CB ASP A 458 7.533 -7.183 2.581 1.00 0.00 C ATOM 522 CG ASP A 458 7.504 -8.167 3.729 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.679 -9.105 3.696 1.00 0.00 O ATOM 524 OD2 ASP A 458 8.297 -8.002 4.680 1.00 0.00 O ATOM 0 H ASP A 458 9.819 -7.409 1.621 1.00 0.00 H new ATOM 0 HA ASP A 458 7.360 -8.832 1.187 1.00 0.00 H new ATOM 0 HB2 ASP A 458 8.298 -6.431 2.775 1.00 0.00 H new ATOM 0 HB3 ASP A 458 6.577 -6.661 2.535 1.00 0.00 H new ATOM 529 N CYS A 459 7.892 -5.941 -0.282 1.00 0.00 N ATOM 530 CA CYS A 459 7.324 -4.949 -1.186 1.00 0.00 C ATOM 531 C CYS A 459 8.291 -4.628 -2.321 1.00 0.00 C ATOM 532 O CYS A 459 9.086 -5.473 -2.727 1.00 0.00 O ATOM 533 CB CYS A 459 7.005 -3.675 -0.395 1.00 0.00 C ATOM 534 SG CYS A 459 6.170 -3.965 1.204 1.00 0.00 S ATOM 0 H CYS A 459 8.856 -5.758 -0.005 1.00 0.00 H new ATOM 0 HA CYS A 459 6.411 -5.353 -1.625 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.933 -3.134 -0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.375 -3.030 -1.008 1.00 0.00 H new ATOM 539 N LYS A 460 8.242 -3.399 -2.800 1.00 0.00 N ATOM 540 CA LYS A 460 9.159 -2.929 -3.832 1.00 0.00 C ATOM 541 C LYS A 460 9.065 -1.416 -3.953 1.00 0.00 C ATOM 542 O LYS A 460 8.035 -0.826 -3.636 1.00 0.00 O ATOM 543 CB LYS A 460 8.875 -3.587 -5.187 1.00 0.00 C ATOM 544 CG LYS A 460 7.533 -3.215 -5.790 1.00 0.00 C ATOM 545 CD LYS A 460 7.421 -3.709 -7.220 1.00 0.00 C ATOM 546 CE LYS A 460 7.371 -5.227 -7.289 1.00 0.00 C ATOM 547 NZ LYS A 460 6.131 -5.770 -6.679 1.00 0.00 N ATOM 0 H LYS A 460 7.570 -2.698 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 460 10.170 -3.210 -3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 460 9.664 -3.309 -5.886 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.920 -4.670 -5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 460 6.730 -3.643 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 460 7.407 -2.133 -5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 460 6.524 -3.294 -7.679 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.271 -3.346 -7.798 1.00 0.00 H new ATOM 0 HE2 LYS A 460 7.433 -5.545 -8.330 1.00 0.00 H new ATOM 0 HE3 LYS A 460 8.239 -5.642 -6.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 6.019 -6.768 -6.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.193 -5.698 -5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 5.311 -5.225 -7.015 1.00 0.00 H new ATOM 561 N TRP A 461 10.164 -0.786 -4.317 1.00 0.00 N ATOM 562 CA TRP A 461 10.215 0.664 -4.389 1.00 0.00 C ATOM 563 C TRP A 461 10.005 1.135 -5.823 1.00 0.00 C ATOM 564 O TRP A 461 10.662 0.648 -6.748 1.00 0.00 O ATOM 565 CB TRP A 461 11.565 1.159 -3.869 1.00 0.00 C ATOM 566 CG TRP A 461 11.572 2.595 -3.445 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.290 3.610 -4.009 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.860 3.174 -2.341 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.068 4.781 -3.327 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.191 4.540 -2.300 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.968 2.676 -1.386 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.672 5.404 -1.338 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.457 3.536 -0.437 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.807 4.886 -0.419 1.00 0.00 C ATOM 0 H TRP A 461 11.035 -1.254 -4.568 1.00 0.00 H new ATOM 0 HA TRP A 461 9.417 1.074 -3.770 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.864 0.541 -3.023 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.315 1.018 -4.647 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.938 3.507 -4.867 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.487 5.684 -3.548 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.684 1.634 -1.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.945 6.449 -1.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.772 3.157 0.307 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.386 5.533 0.336 1.00 0.00 H new ATOM 585 N GLU A 462 9.144 2.124 -5.997 1.00 0.00 N ATOM 586 CA GLU A 462 8.916 2.724 -7.304 1.00 0.00 C ATOM 587 C GLU A 462 8.775 4.230 -7.151 1.00 0.00 C ATOM 588 O GLU A 462 7.954 4.699 -6.364 1.00 0.00 O ATOM 589 CB GLU A 462 7.659 2.137 -7.960 1.00 0.00 C ATOM 590 CG GLU A 462 7.298 2.786 -9.291 1.00 0.00 C ATOM 591 CD GLU A 462 8.304 2.490 -10.384 1.00 0.00 C ATOM 592 OE1 GLU A 462 9.098 1.538 -10.232 1.00 0.00 O ATOM 593 OE2 GLU A 462 8.292 3.197 -11.414 1.00 0.00 O ATOM 0 H GLU A 462 8.588 2.531 -5.245 1.00 0.00 H new ATOM 0 HA GLU A 462 9.768 2.503 -7.948 1.00 0.00 H new ATOM 0 HB2 GLU A 462 7.808 1.069 -8.116 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.819 2.245 -7.274 1.00 0.00 H new ATOM 0 HG2 GLU A 462 6.315 2.436 -9.605 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.224 3.865 -9.155 1.00 0.00 H new ATOM 600 N GLY A 463 9.626 4.975 -7.853 1.00 0.00 N ATOM 601 CA GLY A 463 9.631 6.421 -7.739 1.00 0.00 C ATOM 602 C GLY A 463 10.025 6.868 -6.350 1.00 0.00 C ATOM 603 O GLY A 463 11.208 6.913 -6.013 1.00 0.00 O ATOM 0 H GLY A 463 10.316 4.598 -8.503 1.00 0.00 H new ATOM 0 HA2 GLY A 463 10.324 6.842 -8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 463 8.641 6.809 -7.980 1.00 0.00 H new ATOM 607 N GLY A 464 9.027 7.067 -5.511 1.00 0.00 N ATOM 608 CA GLY A 464 9.269 7.377 -4.127 1.00 0.00 C ATOM 609 C GLY A 464 8.180 6.813 -3.243 1.00 0.00 C ATOM 610 O GLY A 464 7.799 7.427 -2.249 1.00 0.00 O ATOM 0 H GLY A 464 8.042 7.018 -5.770 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.234 6.971 -3.824 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.323 8.458 -3.998 1.00 0.00 H new ATOM 614 N THR A 465 7.679 5.636 -3.606 1.00 0.00 N ATOM 615 CA THR A 465 6.618 4.993 -2.846 1.00 0.00 C ATOM 616 C THR A 465 6.813 3.492 -2.740 1.00 0.00 C ATOM 617 O THR A 465 7.319 2.844 -3.662 1.00 0.00 O ATOM 618 CB THR A 465 5.234 5.270 -3.455 1.00 0.00 C ATOM 619 OG1 THR A 465 5.304 5.271 -4.888 1.00 0.00 O ATOM 620 CG2 THR A 465 4.697 6.593 -2.961 1.00 0.00 C ATOM 0 H THR A 465 7.992 5.110 -4.422 1.00 0.00 H new ATOM 0 HA THR A 465 6.668 5.425 -1.847 1.00 0.00 H new ATOM 0 HB THR A 465 4.557 4.476 -3.141 1.00 0.00 H new ATOM 0 HG1 THR A 465 6.023 4.673 -5.181 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.717 6.775 -3.401 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.608 6.567 -1.875 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.378 7.393 -3.250 1.00 0.00 H new ATOM 628 N CYS A 466 6.436 2.958 -1.588 1.00 0.00 N ATOM 629 CA CYS A 466 6.540 1.537 -1.327 1.00 0.00 C ATOM 630 C CYS A 466 5.346 0.812 -1.941 1.00 0.00 C ATOM 631 O CYS A 466 4.203 0.992 -1.514 1.00 0.00 O ATOM 632 CB CYS A 466 6.608 1.294 0.181 1.00 0.00 C ATOM 633 SG CYS A 466 7.074 -0.401 0.650 1.00 0.00 S ATOM 0 H CYS A 466 6.051 3.498 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 466 7.451 1.147 -1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.326 1.989 0.616 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.636 1.525 0.618 1.00 0.00 H new ATOM 638 N LYS A 467 5.612 0.061 -2.993 1.00 0.00 N ATOM 639 CA LYS A 467 4.577 -0.656 -3.722 1.00 0.00 C ATOM 640 C LYS A 467 4.309 -2.008 -3.078 1.00 0.00 C ATOM 641 O LYS A 467 5.242 -2.718 -2.709 1.00 0.00 O ATOM 642 CB LYS A 467 5.005 -0.858 -5.177 1.00 0.00 C ATOM 643 CG LYS A 467 5.473 0.413 -5.872 1.00 0.00 C ATOM 644 CD LYS A 467 4.322 1.216 -6.464 1.00 0.00 C ATOM 645 CE LYS A 467 3.470 1.883 -5.398 1.00 0.00 C ATOM 646 NZ LYS A 467 2.348 2.650 -5.997 1.00 0.00 N ATOM 0 H LYS A 467 6.551 -0.071 -3.368 1.00 0.00 H new ATOM 0 HA LYS A 467 3.663 -0.064 -3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 467 5.809 -1.593 -5.209 1.00 0.00 H new ATOM 0 HB3 LYS A 467 4.168 -1.277 -5.735 1.00 0.00 H new ATOM 0 HG2 LYS A 467 6.015 1.034 -5.159 1.00 0.00 H new ATOM 0 HG3 LYS A 467 6.174 0.152 -6.665 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.721 1.977 -7.134 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.696 0.558 -7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 467 3.074 1.126 -4.721 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.090 2.551 -4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 1.787 3.092 -5.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.728 3.388 -6.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 1.743 2.007 -6.547 1.00 0.00 H new ATOM 660 N ASP A 468 3.042 -2.379 -3.001 1.00 0.00 N ATOM 661 CA ASP A 468 2.657 -3.677 -2.472 1.00 0.00 C ATOM 662 C ASP A 468 2.734 -4.735 -3.564 1.00 0.00 C ATOM 663 O ASP A 468 2.448 -4.405 -4.736 1.00 0.00 O ATOM 664 CB ASP A 468 1.242 -3.626 -1.895 1.00 0.00 C ATOM 665 CG ASP A 468 0.197 -3.277 -2.934 1.00 0.00 C ATOM 666 OD1 ASP A 468 0.251 -2.154 -3.486 1.00 0.00 O ATOM 667 OD2 ASP A 468 -0.690 -4.118 -3.199 1.00 0.00 O ATOM 668 OXT ASP A 468 3.091 -5.890 -3.254 1.00 0.00 O ATOM 0 H ASP A 468 2.259 -1.797 -3.299 1.00 0.00 H new ATOM 0 HA ASP A 468 3.350 -3.940 -1.673 1.00 0.00 H new ATOM 0 HB2 ASP A 468 1.000 -4.592 -1.453 1.00 0.00 H new ATOM 0 HB3 ASP A 468 1.209 -2.890 -1.091 1.00 0.00 H new