USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 301 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: X 485 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: X 489 LYS NZ :NH3+ -141:sc= 1.87 (180deg=0.549) USER MOD Single : X 455 LYS NZ :NH3+ 158:sc= -0.285 (180deg=-0.751) USER MOD Single : X 456 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 464 LYS NZ :NH3+ -158:sc= -0.225 (180deg=-0.926) USER MOD Single : X 465 THR OG1 : rot 3:sc= 0.379 USER MOD Single : X 467 TYR OH : rot 39:sc= 1.19 USER MOD Single : X 469 LYS NZ :NH3+ 163:sc= 0.153 (180deg=-0.0813) USER MOD Single : X 470 SER OG : rot 180:sc= 0 USER MOD Single : X 474 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 478 TYR OH : rot 180:sc= 0 USER MOD Single : X 479 THR OG1 : rot 180:sc= -0.316 USER MOD Single : X 482 GLN : amide:sc= -0.284 X(o=-0.28,f=-0.28) USER MOD Single : X 488 LYS NZ :NH3+ -167:sc= 0.0076 (180deg=0.00256) USER MOD Single : X 490 TYR OH : rot 120:sc= -1.47 USER MOD ----------------------------------------------------------------- ATOM 394 N GLU X 454 2.109 4.736 1.466 1.00 61.44 N ATOM 395 CA GLU X 454 2.821 3.482 1.676 1.00 4.33 C ATOM 396 C GLU X 454 4.065 3.408 0.795 1.00 54.22 C ATOM 397 O GLU X 454 5.160 3.105 1.270 1.00 33.03 O ATOM 398 CB GLU X 454 1.903 2.293 1.383 1.00 4.25 C ATOM 399 CG GLU X 454 2.448 0.966 1.882 1.00 54.45 C ATOM 400 CD GLU X 454 2.476 0.879 3.396 1.00 73.14 C ATOM 401 OE1 GLU X 454 1.626 1.526 4.044 1.00 32.21 O ATOM 402 OE2 GLU X 454 3.347 0.164 3.933 1.00 25.31 O ATOM 0 HA GLU X 454 3.133 3.442 2.719 1.00 4.33 H new ATOM 0 HB2 GLU X 454 0.931 2.473 1.843 1.00 4.25 H new ATOM 0 HB3 GLU X 454 1.739 2.228 0.307 1.00 4.25 H new ATOM 0 HG2 GLU X 454 1.837 0.155 1.486 1.00 54.45 H new ATOM 0 HG3 GLU X 454 3.457 0.823 1.495 1.00 54.45 H new ATOM 407 N LYS X 455 3.888 3.685 -0.492 1.00 25.33 N ATOM 408 CA LYS X 455 4.994 3.653 -1.441 1.00 0.54 C ATOM 409 C LYS X 455 6.052 4.691 -1.082 1.00 62.42 C ATOM 410 O LYS X 455 7.250 4.413 -1.124 1.00 21.12 O ATOM 411 CB LYS X 455 4.482 3.901 -2.862 1.00 34.23 C ATOM 412 CG LYS X 455 5.572 3.855 -3.919 1.00 13.52 C ATOM 413 CD LYS X 455 5.832 5.229 -4.513 1.00 51.32 C ATOM 414 CE LYS X 455 7.021 5.906 -3.849 1.00 3.43 C ATOM 415 NZ LYS X 455 7.740 6.811 -4.789 1.00 10.05 N ATOM 0 H LYS X 455 2.988 3.934 -0.902 1.00 25.33 H new ATOM 0 HA LYS X 455 5.451 2.664 -1.393 1.00 0.54 H new ATOM 0 HB2 LYS X 455 3.724 3.155 -3.101 1.00 34.23 H new ATOM 0 HB3 LYS X 455 3.994 4.875 -2.898 1.00 34.23 H new ATOM 0 HG2 LYS X 455 6.491 3.468 -3.478 1.00 13.52 H new ATOM 0 HG3 LYS X 455 5.283 3.164 -4.711 1.00 13.52 H new ATOM 0 HD2 LYS X 455 6.016 5.135 -5.583 1.00 51.32 H new ATOM 0 HD3 LYS X 455 4.945 5.851 -4.395 1.00 51.32 H new ATOM 0 HE2 LYS X 455 6.679 6.477 -2.986 1.00 3.43 H new ATOM 0 HE3 LYS X 455 7.710 5.147 -3.477 1.00 3.43 H new ATOM 0 HZ1 LYS X 455 8.281 7.515 -4.248 1.00 10.05 H new ATOM 0 HZ2 LYS X 455 8.390 6.253 -5.379 1.00 10.05 H new ATOM 0 HZ3 LYS X 455 7.051 7.297 -5.398 1.00 10.05 H new ATOM 425 N LYS X 456 5.600 5.889 -0.727 1.00 23.55 N ATOM 426 CA LYS X 456 6.507 6.970 -0.358 1.00 51.54 C ATOM 427 C LYS X 456 7.327 6.595 0.873 1.00 23.14 C ATOM 428 O LYS X 456 8.509 6.927 0.967 1.00 54.11 O ATOM 429 CB LYS X 456 5.719 8.253 -0.087 1.00 65.35 C ATOM 430 CG LYS X 456 5.281 8.977 -1.349 1.00 12.34 C ATOM 431 CD LYS X 456 4.433 10.195 -1.028 1.00 41.13 C ATOM 432 CE LYS X 456 4.221 11.066 -2.257 1.00 35.30 C ATOM 433 NZ LYS X 456 3.306 12.207 -1.977 1.00 61.51 N ATOM 0 H LYS X 456 4.611 6.136 -0.687 1.00 23.55 H new ATOM 0 HA LYS X 456 7.190 7.139 -1.191 1.00 51.54 H new ATOM 0 HB2 LYS X 456 4.838 8.009 0.506 1.00 65.35 H new ATOM 0 HB3 LYS X 456 6.332 8.926 0.513 1.00 65.35 H new ATOM 0 HG2 LYS X 456 6.159 9.284 -1.917 1.00 12.34 H new ATOM 0 HG3 LYS X 456 4.714 8.295 -1.983 1.00 12.34 H new ATOM 0 HD2 LYS X 456 3.467 9.875 -0.637 1.00 41.13 H new ATOM 0 HD3 LYS X 456 4.916 10.780 -0.245 1.00 41.13 H new ATOM 0 HE2 LYS X 456 5.182 11.447 -2.602 1.00 35.30 H new ATOM 0 HE3 LYS X 456 3.810 10.460 -3.065 1.00 35.30 H new ATOM 0 HZ1 LYS X 456 3.187 12.776 -2.839 1.00 61.51 H new ATOM 0 HZ2 LYS X 456 2.381 11.843 -1.672 1.00 61.51 H new ATOM 0 HZ3 LYS X 456 3.710 12.799 -1.224 1.00 61.51 H new ATOM 443 N ARG X 457 6.692 5.902 1.812 1.00 71.11 N ATOM 444 CA ARG X 457 7.364 5.482 3.037 1.00 35.12 C ATOM 445 C ARG X 457 8.431 4.433 2.738 1.00 55.14 C ATOM 446 O ARG X 457 9.561 4.528 3.220 1.00 20.31 O ATOM 447 CB ARG X 457 6.348 4.922 4.035 1.00 21.50 C ATOM 448 CG ARG X 457 5.704 5.986 4.908 1.00 50.23 C ATOM 449 CD ARG X 457 6.499 6.215 6.185 1.00 12.04 C ATOM 450 NE ARG X 457 5.724 6.937 7.190 1.00 20.01 N ATOM 451 CZ ARG X 457 4.716 6.398 7.867 1.00 74.42 C ATOM 452 NH1 ARG X 457 4.363 5.139 7.647 1.00 71.32 N ATOM 453 NH2 ARG X 457 4.059 7.120 8.766 1.00 51.31 N ATOM 0 H ARG X 457 5.714 5.619 1.749 1.00 71.11 H new ATOM 0 HA ARG X 457 7.849 6.355 3.474 1.00 35.12 H new ATOM 0 HB2 ARG X 457 5.568 4.392 3.488 1.00 21.50 H new ATOM 0 HB3 ARG X 457 6.843 4.191 4.674 1.00 21.50 H new ATOM 0 HG2 ARG X 457 5.631 6.920 4.351 1.00 50.23 H new ATOM 0 HG3 ARG X 457 4.687 5.685 5.160 1.00 50.23 H new ATOM 0 HD2 ARG X 457 6.815 5.255 6.592 1.00 12.04 H new ATOM 0 HD3 ARG X 457 7.404 6.776 5.953 1.00 12.04 H new ATOM 0 HE ARG X 457 5.970 7.908 7.383 1.00 20.01 H new ATOM 0 HH11 ARG X 457 4.866 4.582 6.956 1.00 71.32 H new ATOM 0 HH12 ARG X 457 3.589 4.728 8.168 1.00 71.32 H new ATOM 0 HH21 ARG X 457 4.328 8.089 8.937 1.00 51.31 H new ATOM 0 HH22 ARG X 457 3.285 6.706 9.286 1.00 51.31 H new ATOM 464 N ILE X 458 8.065 3.433 1.945 1.00 20.05 N ATOM 465 CA ILE X 458 8.991 2.366 1.582 1.00 63.42 C ATOM 466 C ILE X 458 10.200 2.919 0.836 1.00 45.00 C ATOM 467 O ILE X 458 11.345 2.658 1.209 1.00 10.42 O ATOM 468 CB ILE X 458 8.306 1.299 0.708 1.00 44.32 C ATOM 469 CG1 ILE X 458 7.152 0.648 1.472 1.00 22.12 C ATOM 470 CG2 ILE X 458 9.316 0.250 0.268 1.00 21.14 C ATOM 471 CD1 ILE X 458 7.605 -0.304 2.556 1.00 74.53 C ATOM 0 H ILE X 458 7.133 3.338 1.541 1.00 20.05 H new ATOM 0 HA ILE X 458 9.321 1.904 2.512 1.00 63.42 H new ATOM 0 HB ILE X 458 7.901 1.782 -0.181 1.00 44.32 H new ATOM 0 HG12 ILE X 458 6.537 1.429 1.919 1.00 22.12 H new ATOM 0 HG13 ILE X 458 6.519 0.109 0.767 1.00 22.12 H new ATOM 0 HG21 ILE X 458 8.818 -0.498 -0.349 1.00 21.14 H new ATOM 0 HG22 ILE X 458 10.108 0.727 -0.309 1.00 21.14 H new ATOM 0 HG23 ILE X 458 9.746 -0.232 1.146 1.00 21.14 H new ATOM 0 HD11 ILE X 458 6.734 -0.728 3.055 1.00 74.53 H new ATOM 0 HD12 ILE X 458 8.195 -1.106 2.113 1.00 74.53 H new ATOM 0 HD13 ILE X 458 8.213 0.235 3.283 1.00 74.53 H new ATOM 482 N ILE X 459 9.940 3.686 -0.217 1.00 30.41 N ATOM 483 CA ILE X 459 11.008 4.279 -1.013 1.00 14.13 C ATOM 484 C ILE X 459 11.850 5.237 -0.178 1.00 54.12 C ATOM 485 O ILE X 459 13.066 5.318 -0.347 1.00 73.32 O ATOM 486 CB ILE X 459 10.447 5.034 -2.233 1.00 61.15 C ATOM 487 CG1 ILE X 459 11.583 5.437 -3.176 1.00 64.43 C ATOM 488 CG2 ILE X 459 9.665 6.259 -1.783 1.00 60.12 C ATOM 489 CD1 ILE X 459 11.237 5.278 -4.640 1.00 14.20 C ATOM 0 H ILE X 459 8.999 3.912 -0.539 1.00 30.41 H new ATOM 0 HA ILE X 459 11.636 3.458 -1.361 1.00 14.13 H new ATOM 0 HB ILE X 459 9.769 4.372 -2.772 1.00 61.15 H new ATOM 0 HG12 ILE X 459 11.852 6.476 -2.985 1.00 64.43 H new ATOM 0 HG13 ILE X 459 12.463 4.834 -2.951 1.00 64.43 H new ATOM 0 HG21 ILE X 459 9.275 6.782 -2.656 1.00 60.12 H new ATOM 0 HG22 ILE X 459 8.837 5.948 -1.146 1.00 60.12 H new ATOM 0 HG23 ILE X 459 10.322 6.925 -1.224 1.00 60.12 H new ATOM 0 HD11 ILE X 459 12.088 5.582 -5.250 1.00 14.20 H new ATOM 0 HD12 ILE X 459 10.997 4.235 -4.846 1.00 14.20 H new ATOM 0 HD13 ILE X 459 10.377 5.903 -4.880 1.00 14.20 H new ATOM 500 N GLU X 460 11.193 5.960 0.724 1.00 70.03 N ATOM 501 CA GLU X 460 11.883 6.913 1.586 1.00 55.24 C ATOM 502 C GLU X 460 12.873 6.200 2.503 1.00 12.02 C ATOM 503 O GLU X 460 14.043 6.573 2.579 1.00 12.20 O ATOM 504 CB GLU X 460 10.872 7.700 2.424 1.00 64.30 C ATOM 505 CG GLU X 460 11.512 8.550 3.509 1.00 23.33 C ATOM 506 CD GLU X 460 10.590 9.642 4.015 1.00 20.45 C ATOM 507 OE1 GLU X 460 9.410 9.340 4.291 1.00 74.02 O ATOM 508 OE2 GLU X 460 11.046 10.798 4.134 1.00 44.32 O ATOM 0 H GLU X 460 10.186 5.904 0.877 1.00 70.03 H new ATOM 0 HA GLU X 460 12.436 7.605 0.950 1.00 55.24 H new ATOM 0 HB2 GLU X 460 10.290 8.344 1.765 1.00 64.30 H new ATOM 0 HB3 GLU X 460 10.174 7.002 2.886 1.00 64.30 H new ATOM 0 HG2 GLU X 460 11.803 7.910 4.342 1.00 23.33 H new ATOM 0 HG3 GLU X 460 12.425 9.002 3.120 1.00 23.33 H new ATOM 513 N ALA X 461 12.394 5.172 3.196 1.00 23.10 N ATOM 514 CA ALA X 461 13.237 4.405 4.106 1.00 30.24 C ATOM 515 C ALA X 461 14.404 3.764 3.363 1.00 45.21 C ATOM 516 O ALA X 461 15.547 3.815 3.819 1.00 60.24 O ATOM 517 CB ALA X 461 12.414 3.342 4.818 1.00 43.23 C ATOM 0 H ALA X 461 11.427 4.851 3.145 1.00 23.10 H new ATOM 0 HA ALA X 461 13.645 5.090 4.849 1.00 30.24 H new ATOM 0 HB1 ALA X 461 13.056 2.777 5.494 1.00 43.23 H new ATOM 0 HB2 ALA X 461 11.618 3.820 5.388 1.00 43.23 H new ATOM 0 HB3 ALA X 461 11.978 2.666 4.082 1.00 43.23 H new ATOM 523 N LEU X 462 14.110 3.159 2.217 1.00 41.14 N ATOM 524 CA LEU X 462 15.136 2.506 1.411 1.00 32.12 C ATOM 525 C LEU X 462 16.242 3.488 1.040 1.00 23.05 C ATOM 526 O LEU X 462 17.419 3.238 1.297 1.00 51.52 O ATOM 527 CB LEU X 462 14.516 1.914 0.144 1.00 22.31 C ATOM 528 CG LEU X 462 13.870 0.537 0.293 1.00 14.31 C ATOM 529 CD1 LEU X 462 12.930 0.260 -0.870 1.00 13.41 C ATOM 530 CD2 LEU X 462 14.935 -0.545 0.390 1.00 72.43 C ATOM 0 H LEU X 462 13.170 3.107 1.825 1.00 41.14 H new ATOM 0 HA LEU X 462 15.573 1.702 2.003 1.00 32.12 H new ATOM 0 HB2 LEU X 462 13.762 2.609 -0.226 1.00 22.31 H new ATOM 0 HB3 LEU X 462 15.291 1.849 -0.619 1.00 22.31 H new ATOM 0 HG LEU X 462 13.288 0.528 1.214 1.00 14.31 H new ATOM 0 HD11 LEU X 462 12.479 -0.725 -0.747 1.00 13.41 H new ATOM 0 HD12 LEU X 462 12.146 1.017 -0.893 1.00 13.41 H new ATOM 0 HD13 LEU X 462 13.490 0.289 -1.805 1.00 13.41 H new ATOM 0 HD21 LEU X 462 14.456 -1.518 0.496 1.00 72.43 H new ATOM 0 HD22 LEU X 462 15.545 -0.537 -0.513 1.00 72.43 H new ATOM 0 HD23 LEU X 462 15.568 -0.356 1.257 1.00 72.43 H new ATOM 541 N GLU X 463 15.856 4.606 0.433 1.00 4.01 N ATOM 542 CA GLU X 463 16.817 5.626 0.027 1.00 14.12 C ATOM 543 C GLU X 463 17.633 6.110 1.222 1.00 33.23 C ATOM 544 O GLU X 463 18.838 6.335 1.115 1.00 3.32 O ATOM 545 CB GLU X 463 16.095 6.807 -0.625 1.00 41.55 C ATOM 546 CG GLU X 463 15.291 6.425 -1.855 1.00 22.34 C ATOM 547 CD GLU X 463 15.958 6.861 -3.146 1.00 10.40 C ATOM 548 OE1 GLU X 463 17.201 6.978 -3.162 1.00 21.41 O ATOM 549 OE2 GLU X 463 15.235 7.083 -4.141 1.00 1.41 O ATOM 0 H GLU X 463 14.886 4.829 0.212 1.00 4.01 H new ATOM 0 HA GLU X 463 17.497 5.181 -0.699 1.00 14.12 H new ATOM 0 HB2 GLU X 463 15.429 7.263 0.107 1.00 41.55 H new ATOM 0 HB3 GLU X 463 16.830 7.563 -0.902 1.00 41.55 H new ATOM 0 HG2 GLU X 463 15.149 5.344 -1.871 1.00 22.34 H new ATOM 0 HG3 GLU X 463 14.301 6.876 -1.792 1.00 22.34 H new ATOM 554 N LYS X 464 16.967 6.268 2.361 1.00 23.51 N ATOM 555 CA LYS X 464 17.628 6.726 3.577 1.00 44.12 C ATOM 556 C LYS X 464 18.537 5.639 4.144 1.00 71.21 C ATOM 557 O LYS X 464 19.494 5.928 4.863 1.00 34.14 O ATOM 558 CB LYS X 464 16.589 7.135 4.624 1.00 41.33 C ATOM 559 CG LYS X 464 16.274 8.621 4.621 1.00 1.43 C ATOM 560 CD LYS X 464 15.363 8.994 3.463 1.00 74.45 C ATOM 561 CE LYS X 464 15.304 10.501 3.264 1.00 13.32 C ATOM 562 NZ LYS X 464 14.041 10.924 2.598 1.00 54.43 N ATOM 0 H LYS X 464 15.969 6.085 2.467 1.00 23.51 H new ATOM 0 HA LYS X 464 18.240 7.592 3.324 1.00 44.12 H new ATOM 0 HB2 LYS X 464 15.669 6.577 4.448 1.00 41.33 H new ATOM 0 HB3 LYS X 464 16.950 6.851 5.612 1.00 41.33 H new ATOM 0 HG2 LYS X 464 15.798 8.895 5.563 1.00 1.43 H new ATOM 0 HG3 LYS X 464 17.201 9.191 4.554 1.00 1.43 H new ATOM 0 HD2 LYS X 464 15.721 8.519 2.550 1.00 74.45 H new ATOM 0 HD3 LYS X 464 14.360 8.611 3.650 1.00 74.45 H new ATOM 0 HE2 LYS X 464 15.389 10.998 4.230 1.00 13.32 H new ATOM 0 HE3 LYS X 464 16.156 10.822 2.664 1.00 13.32 H new ATOM 0 HZ1 LYS X 464 14.179 11.852 2.150 1.00 54.43 H new ATOM 0 HZ2 LYS X 464 13.780 10.225 1.874 1.00 54.43 H new ATOM 0 HZ3 LYS X 464 13.281 10.991 3.305 1.00 54.43 H new ATOM 572 N THR X 465 18.232 4.388 3.814 1.00 13.11 N ATOM 573 CA THR X 465 19.021 3.259 4.289 1.00 52.11 C ATOM 574 C THR X 465 20.107 2.885 3.287 1.00 75.51 C ATOM 575 O THR X 465 20.979 2.068 3.577 1.00 65.34 O ATOM 576 CB THR X 465 18.135 2.026 4.553 1.00 42.21 C ATOM 577 OG1 THR X 465 17.410 1.682 3.367 1.00 52.14 O ATOM 578 CG2 THR X 465 17.161 2.293 5.690 1.00 61.42 C ATOM 0 H THR X 465 17.444 4.131 3.219 1.00 13.11 H new ATOM 0 HA THR X 465 19.486 3.571 5.224 1.00 52.11 H new ATOM 0 HB THR X 465 18.781 1.195 4.838 1.00 42.21 H new ATOM 0 HG1 THR X 465 17.677 2.277 2.636 1.00 52.14 H new ATOM 0 HG21 THR X 465 16.546 1.409 5.858 1.00 61.42 H new ATOM 0 HG22 THR X 465 17.717 2.526 6.598 1.00 61.42 H new ATOM 0 HG23 THR X 465 16.521 3.136 5.430 1.00 61.42 H new ATOM 586 N GLY X 466 20.046 3.489 2.104 1.00 31.45 N ATOM 587 CA GLY X 466 21.031 3.207 1.076 1.00 73.12 C ATOM 588 C GLY X 466 20.592 2.097 0.142 1.00 2.02 C ATOM 589 O GLY X 466 21.399 1.256 -0.257 1.00 72.31 O ATOM 0 H GLY X 466 19.332 4.168 1.839 1.00 31.45 H new ATOM 0 HA2 GLY X 466 21.217 4.112 0.498 1.00 73.12 H new ATOM 0 HA3 GLY X 466 21.974 2.930 1.547 1.00 73.12 H new ATOM 593 N TYR X 467 19.310 2.092 -0.207 1.00 22.12 N ATOM 594 CA TYR X 467 18.764 1.074 -1.098 1.00 42.34 C ATOM 595 C TYR X 467 18.934 -0.320 -0.500 1.00 41.45 C ATOM 596 O TYR X 467 19.462 -1.225 -1.145 1.00 0.12 O ATOM 597 CB TYR X 467 19.449 1.141 -2.464 1.00 12.11 C ATOM 598 CG TYR X 467 19.339 2.494 -3.130 1.00 64.22 C ATOM 599 CD1 TYR X 467 18.099 3.073 -3.369 1.00 21.24 C ATOM 600 CD2 TYR X 467 20.475 3.192 -3.520 1.00 42.12 C ATOM 601 CE1 TYR X 467 17.994 4.309 -3.978 1.00 75.11 C ATOM 602 CE2 TYR X 467 20.379 4.429 -4.128 1.00 24.43 C ATOM 603 CZ TYR X 467 19.136 4.983 -4.355 1.00 42.32 C ATOM 604 OH TYR X 467 19.036 6.214 -4.962 1.00 45.41 O ATOM 0 H TYR X 467 18.630 2.781 0.113 1.00 22.12 H new ATOM 0 HA TYR X 467 17.699 1.270 -1.223 1.00 42.34 H new ATOM 0 HB2 TYR X 467 20.503 0.888 -2.346 1.00 12.11 H new ATOM 0 HB3 TYR X 467 19.012 0.387 -3.118 1.00 12.11 H new ATOM 0 HD1 TYR X 467 17.202 2.548 -3.074 1.00 21.24 H new ATOM 0 HD2 TYR X 467 21.449 2.761 -3.345 1.00 42.12 H new ATOM 0 HE1 TYR X 467 17.022 4.745 -4.158 1.00 75.11 H new ATOM 0 HE2 TYR X 467 21.272 4.959 -4.424 1.00 24.43 H new ATOM 0 HH TYR X 467 18.313 6.727 -4.544 1.00 45.41 H new ATOM 613 N VAL X 468 18.481 -0.484 0.740 1.00 21.22 N ATOM 614 CA VAL X 468 18.579 -1.766 1.426 1.00 11.54 C ATOM 615 C VAL X 468 17.220 -2.214 1.953 1.00 22.10 C ATOM 616 O VAL X 468 16.590 -1.517 2.749 1.00 25.15 O ATOM 617 CB VAL X 468 19.576 -1.701 2.598 1.00 23.32 C ATOM 618 CG1 VAL X 468 19.768 -3.078 3.214 1.00 2.22 C ATOM 619 CG2 VAL X 468 20.906 -1.125 2.135 1.00 32.52 C ATOM 0 H VAL X 468 18.043 0.256 1.289 1.00 21.22 H new ATOM 0 HA VAL X 468 18.937 -2.489 0.694 1.00 11.54 H new ATOM 0 HB VAL X 468 19.167 -1.041 3.363 1.00 23.32 H new ATOM 0 HG11 VAL X 468 20.476 -3.011 4.040 1.00 2.22 H new ATOM 0 HG12 VAL X 468 18.812 -3.448 3.584 1.00 2.22 H new ATOM 0 HG13 VAL X 468 20.154 -3.763 2.460 1.00 2.22 H new ATOM 0 HG21 VAL X 468 21.598 -1.086 2.976 1.00 32.52 H new ATOM 0 HG22 VAL X 468 21.323 -1.757 1.351 1.00 32.52 H new ATOM 0 HG23 VAL X 468 20.751 -0.119 1.746 1.00 32.52 H new ATOM 629 N LYS X 469 16.773 -3.382 1.505 1.00 2.33 N ATOM 630 CA LYS X 469 15.490 -3.926 1.931 1.00 73.34 C ATOM 631 C LYS X 469 15.510 -4.265 3.418 1.00 0.52 C ATOM 632 O LYS X 469 14.595 -3.907 4.159 1.00 43.22 O ATOM 633 CB LYS X 469 15.144 -5.174 1.116 1.00 64.33 C ATOM 634 CG LYS X 469 15.104 -4.931 -0.382 1.00 65.33 C ATOM 635 CD LYS X 469 15.251 -6.226 -1.162 1.00 74.35 C ATOM 636 CE LYS X 469 13.937 -6.990 -1.227 1.00 63.33 C ATOM 637 NZ LYS X 469 12.956 -6.328 -2.131 1.00 50.11 N ATOM 0 H LYS X 469 17.282 -3.971 0.846 1.00 2.33 H new ATOM 0 HA LYS X 469 14.727 -3.167 1.760 1.00 73.34 H new ATOM 0 HB2 LYS X 469 15.877 -5.952 1.330 1.00 64.33 H new ATOM 0 HB3 LYS X 469 14.174 -5.552 1.440 1.00 64.33 H new ATOM 0 HG2 LYS X 469 14.163 -4.450 -0.648 1.00 65.33 H new ATOM 0 HG3 LYS X 469 15.903 -4.244 -0.661 1.00 65.33 H new ATOM 0 HD2 LYS X 469 15.596 -6.006 -2.172 1.00 74.35 H new ATOM 0 HD3 LYS X 469 16.013 -6.849 -0.694 1.00 74.35 H new ATOM 0 HE2 LYS X 469 14.124 -8.006 -1.575 1.00 63.33 H new ATOM 0 HE3 LYS X 469 13.513 -7.069 -0.226 1.00 63.33 H new ATOM 0 HZ1 LYS X 469 12.202 -7.001 -2.378 1.00 50.11 H new ATOM 0 HZ2 LYS X 469 12.541 -5.505 -1.650 1.00 50.11 H new ATOM 0 HZ3 LYS X 469 13.438 -6.016 -2.998 1.00 50.11 H new ATOM 647 N SER X 470 16.560 -4.958 3.848 1.00 71.13 N ATOM 648 CA SER X 470 16.698 -5.348 5.246 1.00 51.22 C ATOM 649 C SER X 470 16.590 -4.133 6.162 1.00 51.22 C ATOM 650 O SER X 470 15.801 -4.123 7.107 1.00 14.32 O ATOM 651 CB SER X 470 18.037 -6.053 5.470 1.00 52.44 C ATOM 652 OG SER X 470 18.464 -5.921 6.816 1.00 5.24 O ATOM 0 H SER X 470 17.327 -5.261 3.248 1.00 71.13 H new ATOM 0 HA SER X 470 15.888 -6.036 5.488 1.00 51.22 H new ATOM 0 HB2 SER X 470 17.942 -7.109 5.217 1.00 52.44 H new ATOM 0 HB3 SER X 470 18.789 -5.632 4.803 1.00 52.44 H new ATOM 0 HG SER X 470 19.321 -6.381 6.934 1.00 5.24 H new ATOM 657 N ARG X 471 17.389 -3.111 5.875 1.00 75.24 N ATOM 658 CA ARG X 471 17.385 -1.890 6.674 1.00 11.02 C ATOM 659 C ARG X 471 16.049 -1.164 6.548 1.00 64.24 C ATOM 660 O ARG X 471 15.442 -0.784 7.549 1.00 23.30 O ATOM 661 CB ARG X 471 18.523 -0.966 6.238 1.00 3.34 C ATOM 662 CG ARG X 471 19.907 -1.550 6.477 1.00 74.42 C ATOM 663 CD ARG X 471 20.954 -0.872 5.608 1.00 11.42 C ATOM 664 NE ARG X 471 21.668 0.178 6.329 1.00 42.13 N ATOM 665 CZ ARG X 471 22.544 -0.061 7.298 1.00 73.44 C ATOM 666 NH1 ARG X 471 22.813 -1.307 7.661 1.00 54.24 N ATOM 667 NH2 ARG X 471 23.153 0.949 7.908 1.00 13.40 N ATOM 0 H ARG X 471 18.047 -3.103 5.096 1.00 75.24 H new ATOM 0 HA ARG X 471 17.532 -2.167 7.718 1.00 11.02 H new ATOM 0 HB2 ARG X 471 18.411 -0.741 5.177 1.00 3.34 H new ATOM 0 HB3 ARG X 471 18.439 -0.021 6.775 1.00 3.34 H new ATOM 0 HG2 ARG X 471 20.175 -1.436 7.527 1.00 74.42 H new ATOM 0 HG3 ARG X 471 19.894 -2.619 6.266 1.00 74.42 H new ATOM 0 HD2 ARG X 471 21.667 -1.616 5.252 1.00 11.42 H new ATOM 0 HD3 ARG X 471 20.473 -0.445 4.728 1.00 11.42 H new ATOM 0 HE ARG X 471 21.484 1.148 6.074 1.00 42.13 H new ATOM 0 HH11 ARG X 471 22.347 -2.086 7.196 1.00 54.24 H new ATOM 0 HH12 ARG X 471 23.486 -1.487 8.406 1.00 54.24 H new ATOM 0 HH21 ARG X 471 22.948 1.909 7.632 1.00 13.40 H new ATOM 0 HH22 ARG X 471 23.826 0.764 8.652 1.00 13.40 H new ATOM 678 N ALA X 472 15.598 -0.974 5.313 1.00 63.50 N ATOM 679 CA ALA X 472 14.334 -0.294 5.057 1.00 51.02 C ATOM 680 C ALA X 472 13.186 -0.973 5.796 1.00 14.44 C ATOM 681 O ALA X 472 12.258 -0.313 6.262 1.00 62.31 O ATOM 682 CB ALA X 472 14.051 -0.251 3.563 1.00 12.21 C ATOM 0 H ALA X 472 16.089 -1.281 4.473 1.00 63.50 H new ATOM 0 HA ALA X 472 14.417 0.727 5.429 1.00 51.02 H new ATOM 0 HB1 ALA X 472 13.104 0.259 3.387 1.00 12.21 H new ATOM 0 HB2 ALA X 472 14.853 0.286 3.056 1.00 12.21 H new ATOM 0 HB3 ALA X 472 13.993 -1.268 3.174 1.00 12.21 H new ATOM 688 N ALA X 473 13.255 -2.297 5.898 1.00 33.12 N ATOM 689 CA ALA X 473 12.221 -3.065 6.581 1.00 5.31 C ATOM 690 C ALA X 473 12.285 -2.851 8.090 1.00 1.25 C ATOM 691 O ALA X 473 11.284 -2.516 8.722 1.00 50.13 O ATOM 692 CB ALA X 473 12.357 -4.544 6.249 1.00 61.31 C ATOM 0 H ALA X 473 14.016 -2.859 5.516 1.00 33.12 H new ATOM 0 HA ALA X 473 11.250 -2.713 6.232 1.00 5.31 H new ATOM 0 HB1 ALA X 473 11.579 -5.106 6.766 1.00 61.31 H new ATOM 0 HB2 ALA X 473 12.254 -4.686 5.173 1.00 61.31 H new ATOM 0 HB3 ALA X 473 13.336 -4.900 6.570 1.00 61.31 H new ATOM 698 N LYS X 474 13.469 -3.048 8.660 1.00 62.03 N ATOM 699 CA LYS X 474 13.664 -2.877 10.095 1.00 24.40 C ATOM 700 C LYS X 474 13.397 -1.433 10.512 1.00 54.40 C ATOM 701 O LYS X 474 12.937 -1.174 11.624 1.00 74.45 O ATOM 702 CB LYS X 474 15.089 -3.276 10.488 1.00 34.32 C ATOM 703 CG LYS X 474 16.060 -2.109 10.524 1.00 3.21 C ATOM 704 CD LYS X 474 17.503 -2.584 10.567 1.00 54.32 C ATOM 705 CE LYS X 474 18.428 -1.510 11.116 1.00 20.00 C ATOM 706 NZ LYS X 474 19.697 -2.085 11.640 1.00 3.13 N ATOM 0 H LYS X 474 14.308 -3.326 8.150 1.00 62.03 H new ATOM 0 HA LYS X 474 12.956 -3.524 10.612 1.00 24.40 H new ATOM 0 HB2 LYS X 474 15.067 -3.750 11.469 1.00 34.32 H new ATOM 0 HB3 LYS X 474 15.456 -4.021 9.783 1.00 34.32 H new ATOM 0 HG2 LYS X 474 15.909 -1.482 9.646 1.00 3.21 H new ATOM 0 HG3 LYS X 474 15.854 -1.490 11.397 1.00 3.21 H new ATOM 0 HD2 LYS X 474 17.574 -3.478 11.186 1.00 54.32 H new ATOM 0 HD3 LYS X 474 17.825 -2.864 9.564 1.00 54.32 H new ATOM 0 HE2 LYS X 474 18.653 -0.789 10.330 1.00 20.00 H new ATOM 0 HE3 LYS X 474 17.920 -0.966 11.912 1.00 20.00 H new ATOM 0 HZ1 LYS X 474 20.300 -1.320 12.005 1.00 3.13 H new ATOM 0 HZ2 LYS X 474 19.484 -2.754 12.407 1.00 3.13 H new ATOM 0 HZ3 LYS X 474 20.195 -2.583 10.874 1.00 3.13 H new ATOM 716 N LEU X 475 13.687 -0.499 9.613 1.00 10.44 N ATOM 717 CA LEU X 475 13.476 0.917 9.887 1.00 74.31 C ATOM 718 C LEU X 475 11.989 1.259 9.873 1.00 24.12 C ATOM 719 O LEU X 475 11.478 1.888 10.800 1.00 74.13 O ATOM 720 CB LEU X 475 14.217 1.772 8.857 1.00 52.05 C ATOM 721 CG LEU X 475 14.646 3.164 9.324 1.00 5.43 C ATOM 722 CD1 LEU X 475 15.717 3.728 8.404 1.00 24.51 C ATOM 723 CD2 LEU X 475 13.447 4.099 9.387 1.00 53.02 C ATOM 0 H LEU X 475 14.069 -0.697 8.688 1.00 10.44 H new ATOM 0 HA LEU X 475 13.870 1.132 10.880 1.00 74.31 H new ATOM 0 HB2 LEU X 475 15.106 1.229 8.535 1.00 52.05 H new ATOM 0 HB3 LEU X 475 13.578 1.885 7.981 1.00 52.05 H new ATOM 0 HG LEU X 475 15.066 3.077 10.326 1.00 5.43 H new ATOM 0 HD11 LEU X 475 16.010 4.719 8.751 1.00 24.51 H new ATOM 0 HD12 LEU X 475 16.586 3.070 8.410 1.00 24.51 H new ATOM 0 HD13 LEU X 475 15.324 3.801 7.390 1.00 24.51 H new ATOM 0 HD21 LEU X 475 13.771 5.085 9.721 1.00 53.02 H new ATOM 0 HD22 LEU X 475 12.997 4.181 8.398 1.00 53.02 H new ATOM 0 HD23 LEU X 475 12.712 3.702 10.088 1.00 53.02 H new ATOM 734 N LEU X 476 11.302 0.841 8.817 1.00 14.12 N ATOM 735 CA LEU X 476 9.872 1.101 8.683 1.00 2.33 C ATOM 736 C LEU X 476 9.079 0.342 9.741 1.00 41.31 C ATOM 737 O LEU X 476 8.144 0.877 10.334 1.00 65.41 O ATOM 738 CB LEU X 476 9.391 0.703 7.286 1.00 21.22 C ATOM 739 CG LEU X 476 9.790 1.641 6.146 1.00 11.11 C ATOM 740 CD1 LEU X 476 9.857 0.883 4.830 1.00 15.24 C ATOM 741 CD2 LEU X 476 8.814 2.803 6.045 1.00 71.10 C ATOM 0 H LEU X 476 11.711 0.321 8.041 1.00 14.12 H new ATOM 0 HA LEU X 476 9.706 2.169 8.828 1.00 2.33 H new ATOM 0 HB2 LEU X 476 9.774 -0.292 7.062 1.00 21.22 H new ATOM 0 HB3 LEU X 476 8.304 0.629 7.305 1.00 21.22 H new ATOM 0 HG LEU X 476 10.780 2.042 6.361 1.00 11.11 H new ATOM 0 HD11 LEU X 476 10.142 1.567 4.030 1.00 15.24 H new ATOM 0 HD12 LEU X 476 10.596 0.086 4.907 1.00 15.24 H new ATOM 0 HD13 LEU X 476 8.881 0.452 4.608 1.00 15.24 H new ATOM 0 HD21 LEU X 476 9.114 3.460 5.229 1.00 71.10 H new ATOM 0 HD22 LEU X 476 7.811 2.420 5.854 1.00 71.10 H new ATOM 0 HD23 LEU X 476 8.816 3.363 6.980 1.00 71.10 H new ATOM 752 N GLY X 477 9.461 -0.910 9.976 1.00 45.23 N ATOM 753 CA GLY X 477 8.777 -1.722 10.966 1.00 22.13 C ATOM 754 C GLY X 477 8.116 -2.944 10.357 1.00 61.31 C ATOM 755 O GLY X 477 7.203 -3.522 10.946 1.00 35.21 O ATOM 0 H GLY X 477 10.232 -1.376 9.498 1.00 45.23 H new ATOM 0 HA2 GLY X 477 9.490 -2.040 11.727 1.00 22.13 H new ATOM 0 HA3 GLY X 477 8.022 -1.117 11.469 1.00 22.13 H new ATOM 759 N TYR X 478 8.577 -3.335 9.174 1.00 41.35 N ATOM 760 CA TYR X 478 8.022 -4.493 8.483 1.00 51.13 C ATOM 761 C TYR X 478 9.088 -5.564 8.271 1.00 65.31 C ATOM 762 O TYR X 478 10.286 -5.287 8.341 1.00 40.51 O ATOM 763 CB TYR X 478 7.429 -4.075 7.137 1.00 71.43 C ATOM 764 CG TYR X 478 6.574 -2.830 7.213 1.00 72.21 C ATOM 765 CD1 TYR X 478 5.677 -2.641 8.258 1.00 41.20 C ATOM 766 CD2 TYR X 478 6.662 -1.842 6.240 1.00 30.21 C ATOM 767 CE1 TYR X 478 4.894 -1.506 8.332 1.00 15.11 C ATOM 768 CE2 TYR X 478 5.883 -0.703 6.306 1.00 51.13 C ATOM 769 CZ TYR X 478 5.001 -0.540 7.354 1.00 63.32 C ATOM 770 OH TYR X 478 4.222 0.593 7.422 1.00 43.33 O ATOM 0 H TYR X 478 9.333 -2.867 8.674 1.00 41.35 H new ATOM 0 HA TYR X 478 7.232 -4.911 9.106 1.00 51.13 H new ATOM 0 HB2 TYR X 478 8.240 -3.906 6.429 1.00 71.43 H new ATOM 0 HB3 TYR X 478 6.828 -4.895 6.744 1.00 71.43 H new ATOM 0 HD1 TYR X 478 5.591 -3.396 9.026 1.00 41.20 H new ATOM 0 HD2 TYR X 478 7.351 -1.967 5.418 1.00 30.21 H new ATOM 0 HE1 TYR X 478 4.202 -1.376 9.151 1.00 15.11 H new ATOM 0 HE2 TYR X 478 5.964 0.055 5.541 1.00 51.13 H new ATOM 0 HH TYR X 478 4.420 1.173 6.657 1.00 43.33 H new ATOM 779 N THR X 479 8.644 -6.789 8.010 1.00 31.11 N ATOM 780 CA THR X 479 9.557 -7.903 7.788 1.00 32.34 C ATOM 781 C THR X 479 9.951 -8.006 6.319 1.00 71.23 C ATOM 782 O THR X 479 9.316 -7.403 5.452 1.00 3.54 O ATOM 783 CB THR X 479 8.934 -9.239 8.235 1.00 31.32 C ATOM 784 OG1 THR X 479 9.847 -10.313 7.984 1.00 41.35 O ATOM 785 CG2 THR X 479 7.626 -9.497 7.504 1.00 33.32 C ATOM 0 H THR X 479 7.656 -7.035 7.947 1.00 31.11 H new ATOM 0 HA THR X 479 10.446 -7.707 8.388 1.00 32.34 H new ATOM 0 HB THR X 479 8.729 -9.180 9.304 1.00 31.32 H new ATOM 0 HG1 THR X 479 9.444 -11.159 8.272 1.00 41.35 H new ATOM 0 HG21 THR X 479 7.205 -10.446 7.836 1.00 33.32 H new ATOM 0 HG22 THR X 479 6.923 -8.692 7.721 1.00 33.32 H new ATOM 0 HG23 THR X 479 7.811 -9.538 6.431 1.00 33.32 H new ATOM 793 N LEU X 480 11.001 -8.771 6.045 1.00 51.22 N ATOM 794 CA LEU X 480 11.480 -8.954 4.679 1.00 73.24 C ATOM 795 C LEU X 480 10.337 -9.347 3.749 1.00 73.11 C ATOM 796 O LEU X 480 10.289 -8.923 2.594 1.00 12.40 O ATOM 797 CB LEU X 480 12.574 -10.022 4.639 1.00 54.35 C ATOM 798 CG LEU X 480 12.922 -10.576 3.258 1.00 42.31 C ATOM 799 CD1 LEU X 480 13.504 -9.481 2.376 1.00 10.34 C ATOM 800 CD2 LEU X 480 13.896 -11.740 3.379 1.00 24.30 C ATOM 0 H LEU X 480 11.538 -9.275 6.751 1.00 51.22 H new ATOM 0 HA LEU X 480 11.894 -8.006 4.336 1.00 73.24 H new ATOM 0 HB2 LEU X 480 13.479 -9.603 5.079 1.00 54.35 H new ATOM 0 HB3 LEU X 480 12.266 -10.852 5.274 1.00 54.35 H new ATOM 0 HG LEU X 480 12.007 -10.942 2.793 1.00 42.31 H new ATOM 0 HD11 LEU X 480 13.746 -9.893 1.396 1.00 10.34 H new ATOM 0 HD12 LEU X 480 12.774 -8.679 2.262 1.00 10.34 H new ATOM 0 HD13 LEU X 480 14.409 -9.085 2.837 1.00 10.34 H new ATOM 0 HD21 LEU X 480 14.132 -12.122 2.386 1.00 24.30 H new ATOM 0 HD22 LEU X 480 14.811 -11.400 3.864 1.00 24.30 H new ATOM 0 HD23 LEU X 480 13.443 -12.533 3.974 1.00 24.30 H new ATOM 811 N ARG X 481 9.416 -10.157 4.261 1.00 60.01 N ATOM 812 CA ARG X 481 8.271 -10.606 3.477 1.00 5.23 C ATOM 813 C ARG X 481 7.350 -9.438 3.143 1.00 63.40 C ATOM 814 O ARG X 481 6.987 -9.233 1.985 1.00 34.21 O ATOM 815 CB ARG X 481 7.494 -11.681 4.239 1.00 22.32 C ATOM 816 CG ARG X 481 7.106 -12.874 3.382 1.00 15.42 C ATOM 817 CD ARG X 481 5.907 -13.609 3.960 1.00 33.20 C ATOM 818 NE ARG X 481 6.041 -15.058 3.837 1.00 11.02 N ATOM 819 CZ ARG X 481 6.842 -15.790 4.604 1.00 23.35 C ATOM 820 NH1 ARG X 481 7.576 -15.211 5.543 1.00 64.23 N ATOM 821 NH2 ARG X 481 6.909 -17.103 4.430 1.00 54.34 N ATOM 0 H ARG X 481 9.440 -10.516 5.215 1.00 60.01 H new ATOM 0 HA ARG X 481 8.644 -11.030 2.545 1.00 5.23 H new ATOM 0 HB2 ARG X 481 8.098 -12.028 5.078 1.00 22.32 H new ATOM 0 HB3 ARG X 481 6.591 -11.237 4.658 1.00 22.32 H new ATOM 0 HG2 ARG X 481 6.875 -12.538 2.371 1.00 15.42 H new ATOM 0 HG3 ARG X 481 7.951 -13.558 3.305 1.00 15.42 H new ATOM 0 HD2 ARG X 481 5.791 -13.344 5.011 1.00 33.20 H new ATOM 0 HD3 ARG X 481 5.001 -13.284 3.448 1.00 33.20 H new ATOM 0 HE ARG X 481 5.490 -15.534 3.123 1.00 11.02 H new ATOM 0 HH11 ARG X 481 7.527 -14.201 5.678 1.00 64.23 H new ATOM 0 HH12 ARG X 481 8.190 -15.775 6.130 1.00 64.23 H new ATOM 0 HH21 ARG X 481 6.346 -17.551 3.707 1.00 54.34 H new ATOM 0 HH22 ARG X 481 7.524 -17.665 5.019 1.00 54.34 H new ATOM 832 N GLN X 482 6.975 -8.674 4.164 1.00 43.45 N ATOM 833 CA GLN X 482 6.095 -7.527 3.978 1.00 74.43 C ATOM 834 C GLN X 482 6.730 -6.499 3.048 1.00 15.22 C ATOM 835 O GLN X 482 6.136 -6.107 2.042 1.00 24.12 O ATOM 836 CB GLN X 482 5.772 -6.881 5.327 1.00 61.30 C ATOM 837 CG GLN X 482 4.837 -7.712 6.191 1.00 11.44 C ATOM 838 CD GLN X 482 3.598 -8.164 5.443 1.00 11.30 C ATOM 839 OE1 GLN X 482 2.681 -7.378 5.206 1.00 73.12 O ATOM 840 NE2 GLN X 482 3.565 -9.438 5.067 1.00 62.51 N ATOM 0 H GLN X 482 7.267 -8.829 5.129 1.00 43.45 H new ATOM 0 HA GLN X 482 5.170 -7.881 3.522 1.00 74.43 H new ATOM 0 HB2 GLN X 482 6.701 -6.711 5.871 1.00 61.30 H new ATOM 0 HB3 GLN X 482 5.321 -5.904 5.154 1.00 61.30 H new ATOM 0 HG2 GLN X 482 5.372 -8.586 6.562 1.00 11.44 H new ATOM 0 HG3 GLN X 482 4.538 -7.128 7.062 1.00 11.44 H new ATOM 0 HE21 GLN X 482 4.348 -10.054 5.285 1.00 62.51 H new ATOM 0 HE22 GLN X 482 2.757 -9.800 4.561 1.00 62.51 H new ATOM 847 N LEU X 483 7.938 -6.066 3.389 1.00 30.43 N ATOM 848 CA LEU X 483 8.654 -5.083 2.585 1.00 23.25 C ATOM 849 C LEU X 483 8.751 -5.535 1.130 1.00 43.34 C ATOM 850 O LEU X 483 8.394 -4.794 0.214 1.00 12.42 O ATOM 851 CB LEU X 483 10.056 -4.852 3.153 1.00 32.11 C ATOM 852 CG LEU X 483 10.779 -3.596 2.665 1.00 53.13 C ATOM 853 CD1 LEU X 483 10.582 -2.452 3.647 1.00 33.51 C ATOM 854 CD2 LEU X 483 12.260 -3.879 2.464 1.00 65.25 C ATOM 0 H LEU X 483 8.443 -6.381 4.218 1.00 30.43 H new ATOM 0 HA LEU X 483 8.096 -4.147 2.620 1.00 23.25 H new ATOM 0 HB2 LEU X 483 9.983 -4.806 4.240 1.00 32.11 H new ATOM 0 HB3 LEU X 483 10.672 -5.718 2.911 1.00 32.11 H new ATOM 0 HG LEU X 483 10.352 -3.302 1.706 1.00 53.13 H new ATOM 0 HD11 LEU X 483 11.103 -1.567 3.283 1.00 33.51 H new ATOM 0 HD12 LEU X 483 9.518 -2.233 3.742 1.00 33.51 H new ATOM 0 HD13 LEU X 483 10.983 -2.735 4.620 1.00 33.51 H new ATOM 0 HD21 LEU X 483 12.759 -2.975 2.117 1.00 65.25 H new ATOM 0 HD22 LEU X 483 12.701 -4.197 3.409 1.00 65.25 H new ATOM 0 HD23 LEU X 483 12.382 -4.669 1.722 1.00 65.25 H new ATOM 865 N ASP X 484 9.234 -6.755 0.927 1.00 4.40 N ATOM 866 CA ASP X 484 9.376 -7.309 -0.415 1.00 74.33 C ATOM 867 C ASP X 484 8.054 -7.236 -1.173 1.00 23.13 C ATOM 868 O ASP X 484 8.016 -6.832 -2.336 1.00 2.41 O ATOM 869 CB ASP X 484 9.858 -8.758 -0.344 1.00 53.22 C ATOM 870 CG ASP X 484 10.125 -9.348 -1.716 1.00 43.05 C ATOM 871 OD1 ASP X 484 10.878 -8.723 -2.493 1.00 13.14 O ATOM 872 OD2 ASP X 484 9.582 -10.432 -2.010 1.00 12.45 O ATOM 0 H ASP X 484 9.534 -7.380 1.675 1.00 4.40 H new ATOM 0 HA ASP X 484 10.116 -6.715 -0.951 1.00 74.33 H new ATOM 0 HB2 ASP X 484 10.769 -8.806 0.252 1.00 53.22 H new ATOM 0 HB3 ASP X 484 9.109 -9.362 0.169 1.00 53.22 H new ATOM 876 N TYR X 485 6.973 -7.631 -0.510 1.00 62.24 N ATOM 877 CA TYR X 485 5.651 -7.613 -1.123 1.00 54.52 C ATOM 878 C TYR X 485 5.279 -6.205 -1.575 1.00 35.33 C ATOM 879 O TYR X 485 4.625 -6.023 -2.603 1.00 43.32 O ATOM 880 CB TYR X 485 4.603 -8.138 -0.139 1.00 42.42 C ATOM 881 CG TYR X 485 3.413 -8.786 -0.811 1.00 62.23 C ATOM 882 CD1 TYR X 485 3.559 -9.947 -1.558 1.00 11.33 C ATOM 883 CD2 TYR X 485 2.143 -8.235 -0.697 1.00 34.51 C ATOM 884 CE1 TYR X 485 2.474 -10.541 -2.174 1.00 52.30 C ATOM 885 CE2 TYR X 485 1.052 -8.823 -1.308 1.00 35.54 C ATOM 886 CZ TYR X 485 1.223 -9.975 -2.046 1.00 72.11 C ATOM 887 OH TYR X 485 0.140 -10.565 -2.656 1.00 32.54 O ATOM 0 H TYR X 485 6.987 -7.968 0.453 1.00 62.24 H new ATOM 0 HA TYR X 485 5.676 -8.261 -1.999 1.00 54.52 H new ATOM 0 HB2 TYR X 485 5.072 -8.862 0.527 1.00 42.42 H new ATOM 0 HB3 TYR X 485 4.254 -7.313 0.482 1.00 42.42 H new ATOM 0 HD1 TYR X 485 4.537 -10.394 -1.659 1.00 11.33 H new ATOM 0 HD2 TYR X 485 2.006 -7.332 -0.121 1.00 34.51 H new ATOM 0 HE1 TYR X 485 2.605 -11.444 -2.752 1.00 52.30 H new ATOM 0 HE2 TYR X 485 0.071 -8.383 -1.208 1.00 35.54 H new ATOM 0 HH TYR X 485 -0.667 -10.042 -2.467 1.00 32.54 H new ATOM 896 N ARG X 486 5.700 -5.211 -0.800 1.00 30.20 N ATOM 897 CA ARG X 486 5.410 -3.818 -1.120 1.00 23.23 C ATOM 898 C ARG X 486 6.248 -3.347 -2.305 1.00 23.24 C ATOM 899 O ARG X 486 5.769 -2.599 -3.158 1.00 73.10 O ATOM 900 CB ARG X 486 5.681 -2.927 0.095 1.00 32.34 C ATOM 901 CG ARG X 486 4.466 -2.732 0.988 1.00 43.42 C ATOM 902 CD ARG X 486 4.407 -3.785 2.083 1.00 11.40 C ATOM 903 NE ARG X 486 3.268 -3.583 2.975 1.00 15.11 N ATOM 904 CZ ARG X 486 2.024 -3.932 2.668 1.00 21.53 C ATOM 905 NH1 ARG X 486 1.760 -4.496 1.498 1.00 34.32 N ATOM 906 NH2 ARG X 486 1.040 -3.715 3.532 1.00 1.14 N ATOM 0 H ARG X 486 6.243 -5.344 0.053 1.00 30.20 H new ATOM 0 HA ARG X 486 4.356 -3.745 -1.389 1.00 23.23 H new ATOM 0 HB2 ARG X 486 6.488 -3.364 0.683 1.00 32.34 H new ATOM 0 HB3 ARG X 486 6.029 -1.953 -0.249 1.00 32.34 H new ATOM 0 HG2 ARG X 486 4.498 -1.739 1.437 1.00 43.42 H new ATOM 0 HG3 ARG X 486 3.559 -2.780 0.386 1.00 43.42 H new ATOM 0 HD2 ARG X 486 4.343 -4.775 1.631 1.00 11.40 H new ATOM 0 HD3 ARG X 486 5.330 -3.758 2.662 1.00 11.40 H new ATOM 0 HE ARG X 486 3.437 -3.150 3.883 1.00 15.11 H new ATOM 0 HH11 ARG X 486 2.513 -4.663 0.831 1.00 34.32 H new ATOM 0 HH12 ARG X 486 0.804 -4.763 1.265 1.00 34.32 H new ATOM 0 HH21 ARG X 486 1.239 -3.280 4.433 1.00 1.14 H new ATOM 0 HH22 ARG X 486 0.085 -3.983 3.295 1.00 1.14 H new ATOM 917 N ILE X 487 7.500 -3.790 -2.352 1.00 12.05 N ATOM 918 CA ILE X 487 8.403 -3.415 -3.433 1.00 10.12 C ATOM 919 C ILE X 487 7.906 -3.945 -4.774 1.00 62.30 C ATOM 920 O ILE X 487 7.976 -3.255 -5.791 1.00 15.43 O ATOM 921 CB ILE X 487 9.829 -3.939 -3.183 1.00 50.20 C ATOM 922 CG1 ILE X 487 10.406 -3.323 -1.907 1.00 20.13 C ATOM 923 CG2 ILE X 487 10.722 -3.635 -4.376 1.00 21.32 C ATOM 924 CD1 ILE X 487 10.406 -1.810 -1.913 1.00 35.13 C ATOM 0 H ILE X 487 7.912 -4.409 -1.654 1.00 12.05 H new ATOM 0 HA ILE X 487 8.425 -2.326 -3.462 1.00 10.12 H new ATOM 0 HB ILE X 487 9.785 -5.020 -3.054 1.00 50.20 H new ATOM 0 HG12 ILE X 487 9.830 -3.675 -1.051 1.00 20.13 H new ATOM 0 HG13 ILE X 487 11.428 -3.678 -1.772 1.00 20.13 H new ATOM 0 HG21 ILE X 487 11.727 -4.012 -4.184 1.00 21.32 H new ATOM 0 HG22 ILE X 487 10.317 -4.118 -5.266 1.00 21.32 H new ATOM 0 HG23 ILE X 487 10.763 -2.557 -4.535 1.00 21.32 H new ATOM 0 HD11 ILE X 487 10.829 -1.442 -0.978 1.00 35.13 H new ATOM 0 HD12 ILE X 487 11.006 -1.449 -2.749 1.00 35.13 H new ATOM 0 HD13 ILE X 487 9.384 -1.447 -2.017 1.00 35.13 H new ATOM 935 N LYS X 488 7.402 -5.174 -4.767 1.00 1.41 N ATOM 936 CA LYS X 488 6.890 -5.798 -5.982 1.00 43.53 C ATOM 937 C LYS X 488 5.548 -5.193 -6.380 1.00 53.44 C ATOM 938 O LYS X 488 5.282 -4.970 -7.561 1.00 72.22 O ATOM 939 CB LYS X 488 6.741 -7.308 -5.780 1.00 2.51 C ATOM 940 CG LYS X 488 5.836 -7.680 -4.617 1.00 3.34 C ATOM 941 CD LYS X 488 5.761 -9.186 -4.430 1.00 3.43 C ATOM 942 CE LYS X 488 7.045 -9.738 -3.830 1.00 41.43 C ATOM 943 NZ LYS X 488 6.981 -11.215 -3.643 1.00 22.33 N ATOM 0 H LYS X 488 7.337 -5.758 -3.933 1.00 1.41 H new ATOM 0 HA LYS X 488 7.604 -5.613 -6.785 1.00 43.53 H new ATOM 0 HB2 LYS X 488 6.345 -7.751 -6.694 1.00 2.51 H new ATOM 0 HB3 LYS X 488 7.727 -7.743 -5.616 1.00 2.51 H new ATOM 0 HG2 LYS X 488 6.207 -7.217 -3.703 1.00 3.34 H new ATOM 0 HG3 LYS X 488 4.836 -7.284 -4.792 1.00 3.34 H new ATOM 0 HD2 LYS X 488 4.920 -9.432 -3.781 1.00 3.43 H new ATOM 0 HD3 LYS X 488 5.572 -9.664 -5.391 1.00 3.43 H new ATOM 0 HE2 LYS X 488 7.885 -9.490 -4.479 1.00 41.43 H new ATOM 0 HE3 LYS X 488 7.232 -9.258 -2.869 1.00 41.43 H new ATOM 0 HZ1 LYS X 488 7.770 -11.523 -3.039 1.00 22.33 H new ATOM 0 HZ2 LYS X 488 6.079 -11.469 -3.191 1.00 22.33 H new ATOM 0 HZ3 LYS X 488 7.050 -11.685 -4.568 1.00 22.33 H new ATOM 953 N LYS X 489 4.706 -4.929 -5.386 1.00 24.34 N ATOM 954 CA LYS X 489 3.392 -4.346 -5.631 1.00 21.32 C ATOM 955 C LYS X 489 3.517 -2.907 -6.122 1.00 63.33 C ATOM 956 O LYS X 489 2.850 -2.505 -7.075 1.00 53.33 O ATOM 957 CB LYS X 489 2.546 -4.389 -4.357 1.00 54.52 C ATOM 958 CG LYS X 489 1.541 -5.528 -4.333 1.00 54.51 C ATOM 959 CD LYS X 489 2.229 -6.881 -4.417 1.00 14.12 C ATOM 960 CE LYS X 489 1.229 -8.001 -4.665 1.00 62.31 C ATOM 961 NZ LYS X 489 1.905 -9.287 -4.988 1.00 3.10 N ATOM 0 H LYS X 489 4.910 -5.110 -4.403 1.00 24.34 H new ATOM 0 HA LYS X 489 2.901 -4.934 -6.406 1.00 21.32 H new ATOM 0 HB2 LYS X 489 3.207 -4.480 -3.495 1.00 54.52 H new ATOM 0 HB3 LYS X 489 2.014 -3.444 -4.252 1.00 54.52 H new ATOM 0 HG2 LYS X 489 0.951 -5.475 -3.418 1.00 54.51 H new ATOM 0 HG3 LYS X 489 0.847 -5.419 -5.166 1.00 54.51 H new ATOM 0 HD2 LYS X 489 2.966 -6.866 -5.219 1.00 14.12 H new ATOM 0 HD3 LYS X 489 2.770 -7.073 -3.490 1.00 14.12 H new ATOM 0 HE2 LYS X 489 0.604 -8.131 -3.782 1.00 62.31 H new ATOM 0 HE3 LYS X 489 0.568 -7.722 -5.486 1.00 62.31 H new ATOM 0 HZ1 LYS X 489 1.372 -9.783 -5.731 1.00 3.10 H new ATOM 0 HZ2 LYS X 489 2.871 -9.097 -5.324 1.00 3.10 H new ATOM 0 HZ3 LYS X 489 1.946 -9.881 -4.136 1.00 3.10 H new ATOM 971 N TYR X 490 4.377 -2.137 -5.465 1.00 63.10 N ATOM 972 CA TYR X 490 4.589 -0.742 -5.834 1.00 65.13 C ATOM 973 C TYR X 490 5.666 -0.619 -6.908 1.00 43.30 C ATOM 974 O TYR X 490 5.951 0.473 -7.396 1.00 45.35 O ATOM 975 CB TYR X 490 4.985 0.078 -4.604 1.00 31.24 C ATOM 976 CG TYR X 490 3.910 0.133 -3.542 1.00 70.45 C ATOM 977 CD1 TYR X 490 2.648 0.638 -3.829 1.00 32.02 C ATOM 978 CD2 TYR X 490 4.157 -0.319 -2.251 1.00 30.25 C ATOM 979 CE1 TYR X 490 1.663 0.690 -2.862 1.00 71.23 C ATOM 980 CE2 TYR X 490 3.178 -0.271 -1.278 1.00 30.22 C ATOM 981 CZ TYR X 490 1.933 0.235 -1.588 1.00 51.31 C ATOM 982 OH TYR X 490 0.955 0.285 -0.621 1.00 54.23 O ATOM 0 H TYR X 490 4.938 -2.455 -4.675 1.00 63.10 H new ATOM 0 HA TYR X 490 3.654 -0.354 -6.237 1.00 65.13 H new ATOM 0 HB2 TYR X 490 5.891 -0.346 -4.171 1.00 31.24 H new ATOM 0 HB3 TYR X 490 5.227 1.094 -4.917 1.00 31.24 H new ATOM 0 HD1 TYR X 490 2.433 0.996 -4.825 1.00 32.02 H new ATOM 0 HD2 TYR X 490 5.131 -0.715 -2.005 1.00 30.25 H new ATOM 0 HE1 TYR X 490 0.687 1.085 -3.102 1.00 71.23 H new ATOM 0 HE2 TYR X 490 3.386 -0.628 -0.280 1.00 30.22 H new ATOM 0 HH TYR X 490 0.770 -0.621 -0.296 1.00 54.23 H new ATOM 991 N GLY X 491 6.261 -1.751 -7.272 1.00 12.33 N ATOM 992 CA GLY X 491 7.299 -1.752 -8.286 1.00 73.13 C ATOM 993 C GLY X 491 8.387 -0.735 -8.002 1.00 70.25 C ATOM 994 O GLY X 491 8.828 -0.021 -8.902 1.00 25.21 O ATOM 0 H GLY X 491 6.042 -2.668 -6.882 1.00 12.33 H new ATOM 0 HA2 GLY X 491 7.742 -2.746 -8.347 1.00 73.13 H new ATOM 0 HA3 GLY X 491 6.853 -1.541 -9.258 1.00 73.13 H new ATOM 998 N ILE X 492 8.819 -0.668 -6.747 1.00 33.34 N ATOM 999 CA ILE X 492 9.860 0.271 -6.347 1.00 12.35 C ATOM 1000 C ILE X 492 11.237 -0.220 -6.784 1.00 73.33 C ATOM 1001 O ILE X 492 11.460 -1.420 -6.932 1.00 45.43 O ATOM 1002 CB ILE X 492 9.866 0.490 -4.823 1.00 22.54 C ATOM 1003 CG1 ILE X 492 8.437 0.685 -4.309 1.00 0.13 C ATOM 1004 CG2 ILE X 492 10.732 1.688 -4.463 1.00 33.43 C ATOM 1005 CD1 ILE X 492 8.355 0.874 -2.810 1.00 21.21 C ATOM 0 H ILE X 492 8.464 -1.253 -5.990 1.00 33.34 H new ATOM 0 HA ILE X 492 9.639 1.218 -6.840 1.00 12.35 H new ATOM 0 HB ILE X 492 10.287 -0.394 -4.345 1.00 22.54 H new ATOM 0 HG12 ILE X 492 7.998 1.553 -4.801 1.00 0.13 H new ATOM 0 HG13 ILE X 492 7.837 -0.180 -4.592 1.00 0.13 H new ATOM 0 HG21 ILE X 492 10.726 1.830 -3.382 1.00 33.43 H new ATOM 0 HG22 ILE X 492 11.754 1.513 -4.800 1.00 33.43 H new ATOM 0 HG23 ILE X 492 10.338 2.581 -4.948 1.00 33.43 H new ATOM 0 HD11 ILE X 492 7.314 1.006 -2.516 1.00 21.21 H new ATOM 0 HD12 ILE X 492 8.764 -0.004 -2.310 1.00 21.21 H new ATOM 0 HD13 ILE X 492 8.928 1.756 -2.523 1.00 21.21 H new ATOM 1016 N GLU X 493 12.156 0.719 -6.987 1.00 41.10 N ATOM 1017 CA GLU X 493 13.512 0.382 -7.406 1.00 52.04 C ATOM 1018 C GLU X 493 14.476 0.442 -6.225 1.00 43.33 C ATOM 1019 O GLU X 493 14.147 0.978 -5.166 1.00 63.45 O ATOM 1020 CB GLU X 493 13.979 1.333 -8.509 1.00 63.11 C ATOM 1021 CG GLU X 493 13.090 1.322 -9.740 1.00 11.52 C ATOM 1022 CD GLU X 493 13.204 2.595 -10.555 1.00 74.15 C ATOM 1023 OE1 GLU X 493 14.337 3.088 -10.731 1.00 62.13 O ATOM 1024 OE2 GLU X 493 12.158 3.099 -11.016 1.00 70.23 O ATOM 0 H GLU X 493 11.987 1.718 -6.868 1.00 41.10 H new ATOM 0 HA GLU X 493 13.503 -0.636 -7.794 1.00 52.04 H new ATOM 0 HB2 GLU X 493 14.020 2.346 -8.110 1.00 63.11 H new ATOM 0 HB3 GLU X 493 14.994 1.065 -8.802 1.00 63.11 H new ATOM 0 HG2 GLU X 493 13.354 0.470 -10.366 1.00 11.52 H new ATOM 0 HG3 GLU X 493 12.053 1.183 -9.433 1.00 11.52 H new