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+ 168:sc=-0.00878 (180deg=-0.152) USER MOD Single : A 449 LYS NZ :NH3+ 158:sc= 0.954 (180deg=0.49) USER MOD Single : A 452 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0871) USER MOD Single : A 455 LYS NZ :NH3+ -109:sc= 0.927 (180deg=-0.982) USER MOD Single : A 456 SER OG : rot 160:sc= -0.348 USER MOD Single : A 460 LYS NZ :NH3+ -129:sc= 1.24 (180deg=-0.605) USER MOD Single : A 465 THR OG1 : rot 100:sc= -0.93 USER MOD Single : A 467 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 343 N CYS A 446 3.642 -1.575 3.869 1.00 0.00 N ATOM 344 CA CYS A 446 4.630 -1.082 2.942 1.00 0.00 C ATOM 345 C CYS A 446 3.997 -0.063 2.012 1.00 0.00 C ATOM 346 O CYS A 446 4.611 0.363 1.041 1.00 0.00 O ATOM 347 CB CYS A 446 5.205 -2.231 2.117 1.00 0.00 C ATOM 348 SG CYS A 446 6.368 -3.311 3.010 1.00 0.00 S ATOM 0 HA CYS A 446 5.435 -0.613 3.508 1.00 0.00 H new ATOM 0 HB2 CYS A 446 4.381 -2.839 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 446 5.713 -1.815 1.247 1.00 0.00 H new ATOM 353 N LYS A 447 2.741 0.274 2.265 1.00 0.00 N ATOM 354 CA LYS A 447 2.045 1.220 1.411 1.00 0.00 C ATOM 355 C LYS A 447 2.464 2.658 1.718 1.00 0.00 C ATOM 356 O LYS A 447 1.993 3.268 2.687 1.00 0.00 O ATOM 357 CB LYS A 447 0.528 1.068 1.549 1.00 0.00 C ATOM 358 CG LYS A 447 -0.256 2.023 0.663 1.00 0.00 C ATOM 359 CD LYS A 447 0.069 1.824 -0.808 1.00 0.00 C ATOM 360 CE LYS A 447 -0.631 2.855 -1.678 1.00 0.00 C ATOM 361 NZ LYS A 447 -0.109 4.230 -1.455 1.00 0.00 N ATOM 0 H LYS A 447 2.191 -0.088 3.044 1.00 0.00 H new ATOM 0 HA LYS A 447 2.323 0.998 0.381 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.249 0.043 1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 447 0.246 1.234 2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -1.324 1.873 0.823 1.00 0.00 H new ATOM 0 HG3 LYS A 447 -0.032 3.051 0.949 1.00 0.00 H new ATOM 0 HD2 LYS A 447 1.147 1.893 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 447 -0.232 0.822 -1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.506 2.587 -2.727 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -1.701 2.837 -1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -0.464 4.861 -2.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -0.428 4.576 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 0.931 4.215 -1.479 1.00 0.00 H new ATOM 375 N GLY A 448 3.248 3.228 0.809 1.00 0.00 N ATOM 376 CA GLY A 448 3.609 4.631 0.886 1.00 0.00 C ATOM 377 C GLY A 448 4.334 5.014 2.162 1.00 0.00 C ATOM 378 O GLY A 448 4.035 6.052 2.757 1.00 0.00 O ATOM 0 H GLY A 448 3.645 2.734 0.009 1.00 0.00 H new ATOM 0 HA2 GLY A 448 4.240 4.880 0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.705 5.233 0.800 1.00 0.00 H new ATOM 382 N LYS A 449 5.336 4.239 2.547 1.00 0.00 N ATOM 383 CA LYS A 449 6.151 4.603 3.701 1.00 0.00 C ATOM 384 C LYS A 449 7.534 5.070 3.246 1.00 0.00 C ATOM 385 O LYS A 449 7.787 5.211 2.047 1.00 0.00 O ATOM 386 CB LYS A 449 6.302 3.424 4.668 1.00 0.00 C ATOM 387 CG LYS A 449 4.996 2.734 5.024 1.00 0.00 C ATOM 388 CD LYS A 449 5.094 2.024 6.367 1.00 0.00 C ATOM 389 CE LYS A 449 6.216 1.002 6.388 1.00 0.00 C ATOM 390 NZ LYS A 449 6.514 0.539 7.770 1.00 0.00 N ATOM 0 H LYS A 449 5.603 3.368 2.088 1.00 0.00 H new ATOM 0 HA LYS A 449 5.645 5.416 4.222 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.977 2.691 4.226 1.00 0.00 H new ATOM 0 HB3 LYS A 449 6.773 3.779 5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 449 4.191 3.468 5.056 1.00 0.00 H new ATOM 0 HG3 LYS A 449 4.739 2.014 4.247 1.00 0.00 H new ATOM 0 HD2 LYS A 449 5.258 2.759 7.155 1.00 0.00 H new ATOM 0 HD3 LYS A 449 4.148 1.529 6.585 1.00 0.00 H new ATOM 0 HE2 LYS A 449 5.941 0.148 5.769 1.00 0.00 H new ATOM 0 HE3 LYS A 449 7.113 1.438 5.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 6.989 -0.386 7.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 7.135 1.228 8.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 5.627 0.451 8.305 1.00 0.00 H new ATOM 404 N GLY A 450 8.446 5.223 4.196 1.00 0.00 N ATOM 405 CA GLY A 450 9.818 5.554 3.868 1.00 0.00 C ATOM 406 C GLY A 450 10.593 4.327 3.438 1.00 0.00 C ATOM 407 O GLY A 450 10.243 3.213 3.822 1.00 0.00 O ATOM 0 H GLY A 450 8.258 5.123 5.194 1.00 0.00 H new ATOM 0 HA2 GLY A 450 9.834 6.295 3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 450 10.302 6.007 4.733 1.00 0.00 H new ATOM 411 N GLU A 451 11.632 4.523 2.636 1.00 0.00 N ATOM 412 CA GLU A 451 12.451 3.423 2.138 1.00 0.00 C ATOM 413 C GLU A 451 13.089 2.665 3.299 1.00 0.00 C ATOM 414 O GLU A 451 13.191 1.439 3.272 1.00 0.00 O ATOM 415 CB GLU A 451 13.518 3.969 1.175 1.00 0.00 C ATOM 416 CG GLU A 451 14.280 2.907 0.386 1.00 0.00 C ATOM 417 CD GLU A 451 15.394 2.249 1.180 1.00 0.00 C ATOM 418 OE1 GLU A 451 16.277 2.970 1.690 1.00 0.00 O ATOM 419 OE2 GLU A 451 15.402 1.005 1.283 1.00 0.00 O ATOM 0 H GLU A 451 11.930 5.443 2.313 1.00 0.00 H new ATOM 0 HA GLU A 451 11.820 2.721 1.593 1.00 0.00 H new ATOM 0 HB2 GLU A 451 13.037 4.648 0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 451 14.234 4.559 1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 451 13.580 2.141 0.053 1.00 0.00 H new ATOM 0 HG3 GLU A 451 14.703 3.364 -0.509 1.00 0.00 H new ATOM 426 N LYS A 452 13.453 3.401 4.345 1.00 0.00 N ATOM 427 CA LYS A 452 14.023 2.804 5.547 1.00 0.00 C ATOM 428 C LYS A 452 13.061 1.777 6.139 1.00 0.00 C ATOM 429 O LYS A 452 13.439 0.633 6.392 1.00 0.00 O ATOM 430 CB LYS A 452 14.333 3.889 6.576 1.00 0.00 C ATOM 431 CG LYS A 452 15.286 4.952 6.063 1.00 0.00 C ATOM 432 CD LYS A 452 15.415 6.107 7.040 1.00 0.00 C ATOM 433 CE LYS A 452 16.349 7.182 6.514 1.00 0.00 C ATOM 434 NZ LYS A 452 17.753 6.702 6.409 1.00 0.00 N ATOM 0 H LYS A 452 13.362 4.416 4.384 1.00 0.00 H new ATOM 0 HA LYS A 452 14.950 2.297 5.278 1.00 0.00 H new ATOM 0 HB2 LYS A 452 13.402 4.365 6.883 1.00 0.00 H new ATOM 0 HB3 LYS A 452 14.762 3.425 7.464 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.267 4.509 5.891 1.00 0.00 H new ATOM 0 HG3 LYS A 452 14.932 5.326 5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 452 14.431 6.538 7.226 1.00 0.00 H new ATOM 0 HD3 LYS A 452 15.787 5.737 7.995 1.00 0.00 H new ATOM 0 HE2 LYS A 452 16.005 7.512 5.534 1.00 0.00 H new ATOM 0 HE3 LYS A 452 16.311 8.049 7.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.379 7.504 6.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 18.041 6.271 7.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 17.822 5.995 5.649 1.00 0.00 H new ATOM 448 N ASP A 453 11.802 2.173 6.277 1.00 0.00 N ATOM 449 CA ASP A 453 10.752 1.278 6.759 1.00 0.00 C ATOM 450 C ASP A 453 10.446 0.192 5.737 1.00 0.00 C ATOM 451 O ASP A 453 10.386 -0.994 6.064 1.00 0.00 O ATOM 452 CB ASP A 453 9.468 2.063 7.030 1.00 0.00 C ATOM 453 CG ASP A 453 9.333 2.521 8.464 1.00 0.00 C ATOM 454 OD1 ASP A 453 10.178 3.316 8.927 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.367 2.092 9.130 1.00 0.00 O ATOM 0 H ASP A 453 11.479 3.116 6.060 1.00 0.00 H new ATOM 0 HA ASP A 453 11.112 0.817 7.679 1.00 0.00 H new ATOM 0 HB2 ASP A 453 9.438 2.933 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 453 8.610 1.441 6.773 1.00 0.00 H new ATOM 460 N CYS A 454 10.138 0.632 4.529 1.00 0.00 N ATOM 461 CA CYS A 454 9.707 -0.226 3.461 1.00 0.00 C ATOM 462 C CYS A 454 10.828 -1.102 2.918 1.00 0.00 C ATOM 463 O CYS A 454 11.506 -0.737 1.959 1.00 0.00 O ATOM 464 CB CYS A 454 9.148 0.660 2.365 1.00 0.00 C ATOM 465 SG CYS A 454 7.459 1.240 2.695 1.00 0.00 S ATOM 0 H CYS A 454 10.184 1.617 4.267 1.00 0.00 H new ATOM 0 HA CYS A 454 8.951 -0.913 3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.802 1.523 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 454 9.158 0.110 1.424 1.00 0.00 H new ATOM 470 N LYS A 455 10.887 -2.325 3.422 1.00 0.00 N ATOM 471 CA LYS A 455 11.786 -3.335 2.898 1.00 0.00 C ATOM 472 C LYS A 455 11.137 -4.692 3.003 1.00 0.00 C ATOM 473 O LYS A 455 10.428 -4.974 3.972 1.00 0.00 O ATOM 474 CB LYS A 455 13.101 -3.374 3.654 1.00 0.00 C ATOM 475 CG LYS A 455 14.009 -2.191 3.384 1.00 0.00 C ATOM 476 CD LYS A 455 15.117 -2.116 4.405 1.00 0.00 C ATOM 477 CE LYS A 455 16.182 -1.114 3.995 1.00 0.00 C ATOM 478 NZ LYS A 455 15.630 0.256 3.836 1.00 0.00 N ATOM 0 H LYS A 455 10.314 -2.642 4.204 1.00 0.00 H new ATOM 0 HA LYS A 455 11.991 -3.079 1.859 1.00 0.00 H new ATOM 0 HB2 LYS A 455 12.891 -3.420 4.723 1.00 0.00 H new ATOM 0 HB3 LYS A 455 13.630 -4.291 3.393 1.00 0.00 H new ATOM 0 HG2 LYS A 455 14.436 -2.276 2.385 1.00 0.00 H new ATOM 0 HG3 LYS A 455 13.427 -1.269 3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 455 14.703 -1.834 5.373 1.00 0.00 H new ATOM 0 HD3 LYS A 455 15.569 -3.100 4.526 1.00 0.00 H new ATOM 0 HE2 LYS A 455 16.974 -1.100 4.744 1.00 0.00 H new ATOM 0 HE3 LYS A 455 16.636 -1.432 3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 15.612 0.508 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 14.663 0.287 4.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 16.228 0.933 4.352 1.00 0.00 H new ATOM 492 N SER A 456 11.373 -5.509 1.997 1.00 0.00 N ATOM 493 CA SER A 456 10.810 -6.838 1.922 1.00 0.00 C ATOM 494 C SER A 456 11.172 -7.456 0.585 1.00 0.00 C ATOM 495 O SER A 456 11.219 -6.753 -0.426 1.00 0.00 O ATOM 496 CB SER A 456 9.285 -6.777 2.107 1.00 0.00 C ATOM 497 OG SER A 456 8.640 -7.915 1.569 1.00 0.00 O ATOM 0 H SER A 456 11.966 -5.266 1.203 1.00 0.00 H new ATOM 0 HA SER A 456 11.219 -7.458 2.719 1.00 0.00 H new ATOM 0 HB2 SER A 456 9.052 -6.696 3.169 1.00 0.00 H new ATOM 0 HB3 SER A 456 8.897 -5.879 1.626 1.00 0.00 H new ATOM 0 HG SER A 456 7.751 -8.007 1.970 1.00 0.00 H new ATOM 503 N PRO A 457 11.325 -8.790 0.525 1.00 0.00 N ATOM 504 CA PRO A 457 11.493 -9.498 -0.738 1.00 0.00 C ATOM 505 C PRO A 457 10.156 -9.577 -1.473 1.00 0.00 C ATOM 506 O PRO A 457 9.869 -10.530 -2.202 1.00 0.00 O ATOM 507 CB PRO A 457 11.969 -10.882 -0.302 1.00 0.00 C ATOM 508 CG PRO A 457 11.371 -11.086 1.051 1.00 0.00 C ATOM 509 CD PRO A 457 11.165 -9.719 1.657 1.00 0.00 C ATOM 0 HA PRO A 457 12.188 -9.015 -1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.639 -11.651 -1.000 1.00 0.00 H new ATOM 0 HB3 PRO A 457 13.057 -10.932 -0.264 1.00 0.00 H new ATOM 0 HG2 PRO A 457 10.424 -11.621 0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 457 12.030 -11.689 1.676 1.00 0.00 H new ATOM 0 HD2 PRO A 457 10.177 -9.629 2.109 1.00 0.00 H new ATOM 0 HD3 PRO A 457 11.894 -9.518 2.442 1.00 0.00 H new ATOM 517 N ASP A 458 9.319 -8.587 -1.200 1.00 0.00 N ATOM 518 CA ASP A 458 7.980 -8.509 -1.759 1.00 0.00 C ATOM 519 C ASP A 458 7.556 -7.053 -1.891 1.00 0.00 C ATOM 520 O ASP A 458 7.082 -6.636 -2.946 1.00 0.00 O ATOM 521 CB ASP A 458 6.991 -9.271 -0.876 1.00 0.00 C ATOM 522 CG ASP A 458 5.615 -9.386 -1.496 1.00 0.00 C ATOM 523 OD1 ASP A 458 4.894 -8.371 -1.568 1.00 0.00 O ATOM 524 OD2 ASP A 458 5.246 -10.507 -1.908 1.00 0.00 O ATOM 0 H ASP A 458 9.552 -7.811 -0.580 1.00 0.00 H new ATOM 0 HA ASP A 458 7.984 -8.966 -2.748 1.00 0.00 H new ATOM 0 HB2 ASP A 458 7.381 -10.270 -0.681 1.00 0.00 H new ATOM 0 HB3 ASP A 458 6.909 -8.767 0.087 1.00 0.00 H new ATOM 529 N CYS A 459 7.834 -6.253 -0.863 1.00 0.00 N ATOM 530 CA CYS A 459 7.576 -4.816 -0.944 1.00 0.00 C ATOM 531 C CYS A 459 8.537 -4.189 -1.945 1.00 0.00 C ATOM 532 O CYS A 459 9.716 -4.547 -1.979 1.00 0.00 O ATOM 533 CB CYS A 459 7.721 -4.141 0.427 1.00 0.00 C ATOM 534 SG CYS A 459 6.650 -4.851 1.725 1.00 0.00 S ATOM 0 H CYS A 459 8.231 -6.568 0.022 1.00 0.00 H new ATOM 0 HA CYS A 459 6.549 -4.666 -1.276 1.00 0.00 H new ATOM 0 HB2 CYS A 459 8.760 -4.214 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 459 7.494 -3.080 0.324 1.00 0.00 H new ATOM 539 N LYS A 460 8.027 -3.335 -2.822 1.00 0.00 N ATOM 540 CA LYS A 460 8.859 -2.777 -3.877 1.00 0.00 C ATOM 541 C LYS A 460 8.829 -1.261 -3.877 1.00 0.00 C ATOM 542 O LYS A 460 7.836 -0.642 -3.484 1.00 0.00 O ATOM 543 CB LYS A 460 8.446 -3.313 -5.248 1.00 0.00 C ATOM 544 CG LYS A 460 6.968 -3.159 -5.554 1.00 0.00 C ATOM 545 CD LYS A 460 6.688 -3.457 -7.016 1.00 0.00 C ATOM 546 CE LYS A 460 5.199 -3.604 -7.290 1.00 0.00 C ATOM 547 NZ LYS A 460 4.626 -4.812 -6.641 1.00 0.00 N ATOM 0 H LYS A 460 7.057 -3.018 -2.825 1.00 0.00 H new ATOM 0 HA LYS A 460 9.882 -3.092 -3.673 1.00 0.00 H new ATOM 0 HB2 LYS A 460 9.021 -2.796 -6.016 1.00 0.00 H new ATOM 0 HB3 LYS A 460 8.710 -4.369 -5.308 1.00 0.00 H new ATOM 0 HG2 LYS A 460 6.389 -3.833 -4.923 1.00 0.00 H new ATOM 0 HG3 LYS A 460 6.646 -2.145 -5.316 1.00 0.00 H new ATOM 0 HD2 LYS A 460 7.093 -2.656 -7.634 1.00 0.00 H new ATOM 0 HD3 LYS A 460 7.202 -4.374 -7.305 1.00 0.00 H new ATOM 0 HE2 LYS A 460 4.676 -2.718 -6.931 1.00 0.00 H new ATOM 0 HE3 LYS A 460 5.033 -3.658 -8.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 4.092 -5.363 -7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 5.395 -5.396 -6.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 3.989 -4.523 -5.871 1.00 0.00 H new ATOM 561 N TRP A 461 9.935 -0.685 -4.309 1.00 0.00 N ATOM 562 CA TRP A 461 10.096 0.755 -4.375 1.00 0.00 C ATOM 563 C TRP A 461 9.907 1.227 -5.812 1.00 0.00 C ATOM 564 O TRP A 461 10.496 0.661 -6.735 1.00 0.00 O ATOM 565 CB TRP A 461 11.496 1.142 -3.882 1.00 0.00 C ATOM 566 CG TRP A 461 11.602 2.564 -3.423 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.299 3.573 -4.015 1.00 0.00 C ATOM 568 CD2 TRP A 461 11.009 3.122 -2.250 1.00 0.00 C ATOM 569 NE1 TRP A 461 12.153 4.734 -3.294 1.00 0.00 N ATOM 570 CE2 TRP A 461 11.370 4.479 -2.201 1.00 0.00 C ATOM 571 CE3 TRP A 461 10.201 2.603 -1.239 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.946 5.320 -1.175 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.783 3.438 -0.228 1.00 0.00 C ATOM 574 CH2 TRP A 461 10.154 4.784 -0.200 1.00 0.00 C ATOM 0 H TRP A 461 10.752 -1.207 -4.626 1.00 0.00 H new ATOM 0 HA TRP A 461 9.348 1.230 -3.740 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.777 0.483 -3.061 1.00 0.00 H new ATOM 0 HB3 TRP A 461 12.213 0.975 -4.685 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.882 3.475 -4.919 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.561 5.637 -3.534 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.908 1.563 -1.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 11.234 6.361 -1.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 9.156 3.045 0.559 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.808 5.413 0.607 1.00 0.00 H new ATOM 585 N GLU A 462 9.088 2.247 -6.008 1.00 0.00 N ATOM 586 CA GLU A 462 8.838 2.777 -7.342 1.00 0.00 C ATOM 587 C GLU A 462 8.316 4.206 -7.270 1.00 0.00 C ATOM 588 O GLU A 462 7.281 4.469 -6.659 1.00 0.00 O ATOM 589 CB GLU A 462 7.838 1.882 -8.088 1.00 0.00 C ATOM 590 CG GLU A 462 7.331 2.471 -9.396 1.00 0.00 C ATOM 591 CD GLU A 462 8.415 2.665 -10.442 1.00 0.00 C ATOM 592 OE1 GLU A 462 9.558 2.209 -10.230 1.00 0.00 O ATOM 593 OE2 GLU A 462 8.119 3.271 -11.493 1.00 0.00 O ATOM 0 H GLU A 462 8.584 2.726 -5.262 1.00 0.00 H new ATOM 0 HA GLU A 462 9.781 2.787 -7.889 1.00 0.00 H new ATOM 0 HB2 GLU A 462 8.310 0.921 -8.294 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.987 1.686 -7.436 1.00 0.00 H new ATOM 0 HG2 GLU A 462 6.559 1.818 -9.803 1.00 0.00 H new ATOM 0 HG3 GLU A 462 6.860 3.432 -9.192 1.00 0.00 H new ATOM 600 N GLY A 463 9.032 5.116 -7.914 1.00 0.00 N ATOM 601 CA GLY A 463 8.632 6.507 -7.942 1.00 0.00 C ATOM 602 C GLY A 463 8.657 7.145 -6.570 1.00 0.00 C ATOM 603 O GLY A 463 7.771 7.926 -6.227 1.00 0.00 O ATOM 0 H GLY A 463 9.892 4.912 -8.423 1.00 0.00 H new ATOM 0 HA2 GLY A 463 9.295 7.059 -8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 463 7.627 6.584 -8.357 1.00 0.00 H new ATOM 607 N GLY A 464 9.691 6.835 -5.798 1.00 0.00 N ATOM 608 CA GLY A 464 9.840 7.414 -4.476 1.00 0.00 C ATOM 609 C GLY A 464 8.715 7.026 -3.535 1.00 0.00 C ATOM 610 O GLY A 464 8.229 7.855 -2.764 1.00 0.00 O ATOM 0 H GLY A 464 10.433 6.189 -6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.791 7.095 -4.049 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.878 8.500 -4.562 1.00 0.00 H new ATOM 614 N THR A 465 8.318 5.764 -3.582 1.00 0.00 N ATOM 615 CA THR A 465 7.275 5.258 -2.704 1.00 0.00 C ATOM 616 C THR A 465 7.192 3.738 -2.796 1.00 0.00 C ATOM 617 O THR A 465 7.510 3.144 -3.831 1.00 0.00 O ATOM 618 CB THR A 465 5.891 5.879 -3.021 1.00 0.00 C ATOM 619 OG1 THR A 465 4.955 5.564 -1.979 1.00 0.00 O ATOM 620 CG2 THR A 465 5.346 5.387 -4.353 1.00 0.00 C ATOM 0 H THR A 465 8.704 5.069 -4.221 1.00 0.00 H new ATOM 0 HA THR A 465 7.544 5.548 -1.688 1.00 0.00 H new ATOM 0 HB THR A 465 6.025 6.959 -3.083 1.00 0.00 H new ATOM 0 HG1 THR A 465 4.867 6.331 -1.375 1.00 0.00 H new ATOM 0 HG21 THR A 465 4.375 5.845 -4.540 1.00 0.00 H new ATOM 0 HG22 THR A 465 6.036 5.660 -5.152 1.00 0.00 H new ATOM 0 HG23 THR A 465 5.237 4.303 -4.323 1.00 0.00 H new ATOM 628 N CYS A 466 6.831 3.117 -1.689 1.00 0.00 N ATOM 629 CA CYS A 466 6.693 1.675 -1.623 1.00 0.00 C ATOM 630 C CYS A 466 5.246 1.274 -1.854 1.00 0.00 C ATOM 631 O CYS A 466 4.330 2.024 -1.506 1.00 0.00 O ATOM 632 CB CYS A 466 7.169 1.165 -0.270 1.00 0.00 C ATOM 633 SG CYS A 466 7.035 2.369 1.072 1.00 0.00 S ATOM 0 H CYS A 466 6.626 3.597 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 466 7.308 1.228 -2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 466 6.592 0.279 -0.006 1.00 0.00 H new ATOM 0 HB3 CYS A 466 8.209 0.853 -0.359 1.00 0.00 H new ATOM 638 N LYS A 467 5.033 0.137 -2.503 1.00 0.00 N ATOM 639 CA LYS A 467 3.685 -0.288 -2.841 1.00 0.00 C ATOM 640 C LYS A 467 3.601 -1.789 -3.058 1.00 0.00 C ATOM 641 O LYS A 467 4.547 -2.416 -3.543 1.00 0.00 O ATOM 642 CB LYS A 467 3.211 0.436 -4.100 1.00 0.00 C ATOM 643 CG LYS A 467 4.088 0.182 -5.316 1.00 0.00 C ATOM 644 CD LYS A 467 3.531 0.857 -6.557 1.00 0.00 C ATOM 645 CE LYS A 467 4.405 0.583 -7.765 1.00 0.00 C ATOM 646 NZ LYS A 467 3.837 1.150 -9.013 1.00 0.00 N ATOM 0 H LYS A 467 5.770 -0.501 -2.803 1.00 0.00 H new ATOM 0 HA LYS A 467 3.041 -0.034 -1.999 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.192 0.124 -4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 467 3.180 1.508 -3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.096 0.550 -5.122 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.168 -0.891 -5.490 1.00 0.00 H new ATOM 0 HD2 LYS A 467 2.519 0.498 -6.747 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.462 1.932 -6.390 1.00 0.00 H new ATOM 0 HE2 LYS A 467 5.396 1.004 -7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 467 4.531 -0.493 -7.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 4.470 0.937 -9.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 2.902 0.730 -9.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 3.740 2.181 -8.914 1.00 0.00 H new ATOM 660 N ASP A 468 2.442 -2.349 -2.741 1.00 0.00 N ATOM 661 CA ASP A 468 2.176 -3.754 -3.000 1.00 0.00 C ATOM 662 C ASP A 468 1.640 -3.907 -4.419 1.00 0.00 C ATOM 663 O ASP A 468 2.414 -4.302 -5.315 1.00 0.00 O ATOM 664 CB ASP A 468 1.163 -4.299 -1.987 1.00 0.00 C ATOM 665 CG ASP A 468 0.893 -5.789 -2.141 1.00 0.00 C ATOM 666 OD1 ASP A 468 1.583 -6.463 -2.936 1.00 0.00 O ATOM 667 OD2 ASP A 468 -0.009 -6.302 -1.445 1.00 0.00 O ATOM 668 OXT ASP A 468 0.458 -3.575 -4.648 1.00 0.00 O ATOM 0 H ASP A 468 1.669 -1.848 -2.302 1.00 0.00 H new ATOM 0 HA ASP A 468 3.100 -4.323 -2.898 1.00 0.00 H new ATOM 0 HB2 ASP A 468 1.530 -4.106 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.225 -3.755 -2.094 1.00 0.00 H new