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 Single : X 455 LYS NZ :NH3+ 156:sc= -0.211 (180deg=-0.763) USER MOD Single : X 456 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 464 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 465 THR OG1 : rot 17:sc= 0.366 USER MOD Single : X 467 TYR OH : rot 180:sc= 0 USER MOD Single : X 469 LYS NZ :NH3+ -133:sc= -0.106 (180deg=-2.71!) USER MOD Single : X 470 SER OG : rot 180:sc= 0 USER MOD Single : X 474 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.333) USER MOD Single : X 478 TYR OH : rot 180:sc= 0 USER MOD Single : X 479 THR OG1 : rot 180:sc= -0.29 USER MOD Single : X 482 GLN : amide:sc= -0.278 K(o=-0.28,f=-3.1!) USER MOD Single : X 485 TYR OH : rot 180:sc= 0 USER MOD Single : X 488 LYS NZ :NH3+ 149:sc= 0.0631 (180deg=-0.0487) USER MOD Single : X 489 LYS NZ :NH3+ -162:sc=-0.00431 (180deg=-0.107) USER MOD Single : X 490 TYR OH : rot 120:sc= -1.44 USER MOD ----------------------------------------------------------------- ATOM 394 N GLU X 454 2.040 5.109 1.542 1.00 61.44 N ATOM 395 CA GLU X 454 2.738 3.848 1.761 1.00 4.33 C ATOM 396 C GLU X 454 3.978 3.753 0.876 1.00 54.22 C ATOM 397 O GLU X 454 5.070 3.442 1.352 1.00 33.03 O ATOM 398 CB GLU X 454 1.805 2.668 1.478 1.00 4.25 C ATOM 399 CG GLU X 454 2.296 1.352 2.059 1.00 54.45 C ATOM 400 CD GLU X 454 2.213 1.315 3.572 1.00 73.14 C ATOM 401 OE1 GLU X 454 1.108 1.536 4.110 1.00 32.21 O ATOM 402 OE2 GLU X 454 3.252 1.066 4.218 1.00 25.31 O ATOM 0 HA GLU X 454 3.053 3.812 2.804 1.00 4.33 H new ATOM 0 HB2 GLU X 454 0.818 2.890 1.885 1.00 4.25 H new ATOM 0 HB3 GLU X 454 1.688 2.559 0.400 1.00 4.25 H new ATOM 0 HG2 GLU X 454 1.705 0.534 1.646 1.00 54.45 H new ATOM 0 HG3 GLU X 454 3.328 1.186 1.751 1.00 54.45 H new ATOM 407 N LYS X 455 3.800 4.022 -0.412 1.00 25.33 N ATOM 408 CA LYS X 455 4.904 3.968 -1.365 1.00 0.54 C ATOM 409 C LYS X 455 5.973 4.999 -1.016 1.00 62.42 C ATOM 410 O LYS X 455 7.169 4.716 -1.091 1.00 21.12 O ATOM 411 CB LYS X 455 4.390 4.211 -2.785 1.00 34.23 C ATOM 412 CG LYS X 455 5.478 4.150 -3.844 1.00 13.52 C ATOM 413 CD LYS X 455 5.754 5.521 -4.440 1.00 51.32 C ATOM 414 CE LYS X 455 6.942 6.191 -3.767 1.00 3.43 C ATOM 415 NZ LYS X 455 7.690 7.069 -4.709 1.00 10.05 N ATOM 0 H LYS X 455 2.902 4.280 -0.821 1.00 25.33 H new ATOM 0 HA LYS X 455 5.350 2.975 -1.312 1.00 0.54 H new ATOM 0 HB2 LYS X 455 3.626 3.469 -3.018 1.00 34.23 H new ATOM 0 HB3 LYS X 455 3.909 5.188 -2.826 1.00 34.23 H new ATOM 0 HG2 LYS X 455 6.393 3.752 -3.405 1.00 13.52 H new ATOM 0 HG3 LYS X 455 5.179 3.462 -4.635 1.00 13.52 H new ATOM 0 HD2 LYS X 455 5.947 5.423 -5.508 1.00 51.32 H new ATOM 0 HD3 LYS X 455 4.871 6.150 -4.332 1.00 51.32 H new ATOM 0 HE2 LYS X 455 6.594 6.781 -2.919 1.00 3.43 H new ATOM 0 HE3 LYS X 455 7.613 5.429 -3.371 1.00 3.43 H new ATOM 0 HZ1 LYS X 455 8.206 7.795 -4.172 1.00 10.05 H new ATOM 0 HZ2 LYS X 455 8.365 6.497 -5.255 1.00 10.05 H new ATOM 0 HZ3 LYS X 455 7.022 7.529 -5.359 1.00 10.05 H new ATOM 425 N LYS X 456 5.536 6.193 -0.634 1.00 23.55 N ATOM 426 CA LYS X 456 6.455 7.266 -0.271 1.00 51.54 C ATOM 427 C LYS X 456 7.288 6.879 0.946 1.00 23.14 C ATOM 428 O LYS X 456 8.481 7.181 1.015 1.00 54.11 O ATOM 429 CB LYS X 456 5.680 8.553 0.016 1.00 65.35 C ATOM 430 CG LYS X 456 5.262 9.304 -1.237 1.00 12.34 C ATOM 431 CD LYS X 456 4.396 10.508 -0.903 1.00 41.13 C ATOM 432 CE LYS X 456 4.198 11.404 -2.116 1.00 35.30 C ATOM 433 NZ LYS X 456 3.050 12.335 -1.935 1.00 61.51 N ATOM 0 H LYS X 456 4.549 6.443 -0.567 1.00 23.55 H new ATOM 0 HA LYS X 456 7.128 7.435 -1.111 1.00 51.54 H new ATOM 0 HB2 LYS X 456 4.791 8.310 0.597 1.00 65.35 H new ATOM 0 HB3 LYS X 456 6.295 9.208 0.634 1.00 65.35 H new ATOM 0 HG2 LYS X 456 6.149 9.632 -1.779 1.00 12.34 H new ATOM 0 HG3 LYS X 456 4.714 8.633 -1.899 1.00 12.34 H new ATOM 0 HD2 LYS X 456 3.427 10.170 -0.536 1.00 41.13 H new ATOM 0 HD3 LYS X 456 4.859 11.079 -0.099 1.00 41.13 H new ATOM 0 HE2 LYS X 456 5.107 11.978 -2.296 1.00 35.30 H new ATOM 0 HE3 LYS X 456 4.030 10.788 -2.999 1.00 35.30 H new ATOM 0 HZ1 LYS X 456 2.948 12.929 -2.783 1.00 61.51 H new ATOM 0 HZ2 LYS X 456 2.178 11.787 -1.789 1.00 61.51 H new ATOM 0 HZ3 LYS X 456 3.221 12.940 -1.107 1.00 61.51 H new ATOM 443 N ARG X 457 6.654 6.209 1.903 1.00 71.11 N ATOM 444 CA ARG X 457 7.339 5.781 3.118 1.00 35.12 C ATOM 445 C ARG X 457 8.384 4.714 2.806 1.00 55.14 C ATOM 446 O ARG X 457 9.530 4.807 3.249 1.00 20.31 O ATOM 447 CB ARG X 457 6.330 5.239 4.132 1.00 21.50 C ATOM 448 CG ARG X 457 5.613 6.324 4.917 1.00 50.23 C ATOM 449 CD ARG X 457 6.523 6.952 5.960 1.00 12.04 C ATOM 450 NE ARG X 457 5.907 8.111 6.599 1.00 20.01 N ATOM 451 CZ ARG X 457 5.740 9.282 5.993 1.00 74.42 C ATOM 452 NH1 ARG X 457 6.140 9.446 4.740 1.00 71.32 N ATOM 453 NH2 ARG X 457 5.170 10.290 6.641 1.00 51.31 N ATOM 0 H ARG X 457 5.668 5.951 1.861 1.00 71.11 H new ATOM 0 HA ARG X 457 7.845 6.647 3.545 1.00 35.12 H new ATOM 0 HB2 ARG X 457 5.591 4.633 3.608 1.00 21.50 H new ATOM 0 HB3 ARG X 457 6.847 4.579 4.829 1.00 21.50 H new ATOM 0 HG2 ARG X 457 5.257 7.094 4.233 1.00 50.23 H new ATOM 0 HG3 ARG X 457 4.735 5.901 5.406 1.00 50.23 H new ATOM 0 HD2 ARG X 457 6.771 6.209 6.718 1.00 12.04 H new ATOM 0 HD3 ARG X 457 7.459 7.253 5.490 1.00 12.04 H new ATOM 0 HE ARG X 457 5.587 8.017 7.563 1.00 20.01 H new ATOM 0 HH11 ARG X 457 6.577 8.673 4.239 1.00 71.32 H new ATOM 0 HH12 ARG X 457 6.011 10.346 4.277 1.00 71.32 H new ATOM 0 HH21 ARG X 457 4.860 10.166 7.605 1.00 51.31 H new ATOM 0 HH22 ARG X 457 5.042 11.188 6.175 1.00 51.31 H new ATOM 464 N ILE X 458 7.983 3.705 2.040 1.00 20.05 N ATOM 465 CA ILE X 458 8.886 2.622 1.670 1.00 63.42 C ATOM 466 C ILE X 458 10.108 3.155 0.929 1.00 45.00 C ATOM 467 O ILE X 458 11.246 2.903 1.327 1.00 10.42 O ATOM 468 CB ILE X 458 8.179 1.578 0.786 1.00 44.32 C ATOM 469 CG1 ILE X 458 7.013 0.942 1.544 1.00 22.12 C ATOM 470 CG2 ILE X 458 9.167 0.513 0.332 1.00 21.14 C ATOM 471 CD1 ILE X 458 7.448 -0.017 2.630 1.00 74.53 C ATOM 0 H ILE X 458 7.039 3.615 1.664 1.00 20.05 H new ATOM 0 HA ILE X 458 9.205 2.145 2.597 1.00 63.42 H new ATOM 0 HB ILE X 458 7.783 2.079 -0.097 1.00 44.32 H new ATOM 0 HG12 ILE X 458 6.406 1.731 1.989 1.00 22.12 H new ATOM 0 HG13 ILE X 458 6.376 0.411 0.836 1.00 22.12 H new ATOM 0 HG21 ILE X 458 8.653 -0.218 -0.292 1.00 21.14 H new ATOM 0 HG22 ILE X 458 9.968 0.980 -0.241 1.00 21.14 H new ATOM 0 HG23 ILE X 458 9.589 0.013 1.204 1.00 21.14 H new ATOM 0 HD11 ILE X 458 6.569 -0.429 3.125 1.00 74.53 H new ATOM 0 HD12 ILE X 458 8.029 -0.827 2.189 1.00 74.53 H new ATOM 0 HD13 ILE X 458 8.060 0.513 3.360 1.00 74.53 H new ATOM 482 N ILE X 459 9.864 3.894 -0.149 1.00 30.41 N ATOM 483 CA ILE X 459 10.945 4.465 -0.942 1.00 14.13 C ATOM 484 C ILE X 459 11.797 5.416 -0.108 1.00 54.12 C ATOM 485 O ILE X 459 13.016 5.475 -0.269 1.00 73.32 O ATOM 486 CB ILE X 459 10.402 5.222 -2.169 1.00 61.15 C ATOM 487 CG1 ILE X 459 11.546 5.588 -3.117 1.00 64.43 C ATOM 488 CG2 ILE X 459 9.650 6.470 -1.732 1.00 60.12 C ATOM 489 CD1 ILE X 459 11.208 5.390 -4.578 1.00 14.20 C ATOM 0 H ILE X 459 8.928 4.111 -0.492 1.00 30.41 H new ATOM 0 HA ILE X 459 11.562 3.633 -1.281 1.00 14.13 H new ATOM 0 HB ILE X 459 9.708 4.571 -2.701 1.00 61.15 H new ATOM 0 HG12 ILE X 459 11.822 6.630 -2.954 1.00 64.43 H new ATOM 0 HG13 ILE X 459 12.419 4.984 -2.870 1.00 64.43 H new ATOM 0 HG21 ILE X 459 9.273 6.994 -2.610 1.00 60.12 H new ATOM 0 HG22 ILE X 459 8.815 6.186 -1.092 1.00 60.12 H new ATOM 0 HG23 ILE X 459 10.323 7.126 -1.180 1.00 60.12 H new ATOM 0 HD11 ILE X 459 12.065 5.669 -5.191 1.00 14.20 H new ATOM 0 HD12 ILE X 459 10.961 4.343 -4.756 1.00 14.20 H new ATOM 0 HD13 ILE X 459 10.354 6.014 -4.842 1.00 14.20 H new ATOM 500 N GLU X 460 11.147 6.157 0.783 1.00 70.03 N ATOM 501 CA GLU X 460 11.845 7.104 1.644 1.00 55.24 C ATOM 502 C GLU X 460 12.840 6.385 2.550 1.00 12.02 C ATOM 503 O GLU X 460 14.012 6.752 2.619 1.00 12.20 O ATOM 504 CB GLU X 460 10.845 7.893 2.491 1.00 64.30 C ATOM 505 CG GLU X 460 11.495 8.734 3.576 1.00 23.33 C ATOM 506 CD GLU X 460 10.578 9.824 4.097 1.00 20.45 C ATOM 507 OE1 GLU X 460 9.802 10.381 3.294 1.00 44.32 O ATOM 508 OE2 GLU X 460 10.639 10.119 5.309 1.00 74.02 O ATOM 0 H GLU X 460 10.138 6.120 0.928 1.00 70.03 H new ATOM 0 HA GLU X 460 12.395 7.796 1.007 1.00 55.24 H new ATOM 0 HB2 GLU X 460 10.263 8.544 1.838 1.00 64.30 H new ATOM 0 HB3 GLU X 460 10.145 7.197 2.953 1.00 64.30 H new ATOM 0 HG2 GLU X 460 11.792 8.088 4.402 1.00 23.33 H new ATOM 0 HG3 GLU X 460 12.405 9.187 3.183 1.00 23.33 H new ATOM 513 N ALA X 461 12.363 5.358 3.245 1.00 23.10 N ATOM 514 CA ALA X 461 13.209 4.586 4.146 1.00 30.24 C ATOM 515 C ALA X 461 14.365 3.936 3.393 1.00 45.21 C ATOM 516 O ALA X 461 15.503 3.938 3.862 1.00 60.24 O ATOM 517 CB ALA X 461 12.385 3.528 4.867 1.00 43.23 C ATOM 0 H ALA X 461 11.394 5.041 3.201 1.00 23.10 H new ATOM 0 HA ALA X 461 13.629 5.269 4.884 1.00 30.24 H new ATOM 0 HB1 ALA X 461 13.030 2.959 5.537 1.00 43.23 H new ATOM 0 HB2 ALA X 461 11.598 4.012 5.445 1.00 43.23 H new ATOM 0 HB3 ALA X 461 11.937 2.855 4.136 1.00 43.23 H new ATOM 523 N LEU X 462 14.066 3.383 2.223 1.00 41.14 N ATOM 524 CA LEU X 462 15.081 2.729 1.404 1.00 32.12 C ATOM 525 C LEU X 462 16.206 3.698 1.057 1.00 23.05 C ATOM 526 O LEU X 462 17.377 3.422 1.317 1.00 51.52 O ATOM 527 CB LEU X 462 14.454 2.179 0.123 1.00 22.31 C ATOM 528 CG LEU X 462 13.864 0.771 0.214 1.00 14.31 C ATOM 529 CD1 LEU X 462 12.906 0.515 -0.939 1.00 13.41 C ATOM 530 CD2 LEU X 462 14.973 -0.271 0.230 1.00 72.43 C ATOM 0 H LEU X 462 13.129 3.374 1.820 1.00 41.14 H new ATOM 0 HA LEU X 462 15.501 1.904 1.979 1.00 32.12 H new ATOM 0 HB2 LEU X 462 13.665 2.862 -0.194 1.00 22.31 H new ATOM 0 HB3 LEU X 462 15.213 2.183 -0.660 1.00 22.31 H new ATOM 0 HG LEU X 462 13.304 0.693 1.146 1.00 14.31 H new ATOM 0 HD11 LEU X 462 12.497 -0.492 -0.856 1.00 13.41 H new ATOM 0 HD12 LEU X 462 12.093 1.240 -0.905 1.00 13.41 H new ATOM 0 HD13 LEU X 462 13.440 0.613 -1.884 1.00 13.41 H new ATOM 0 HD21 LEU X 462 14.535 -1.267 0.295 1.00 72.43 H new ATOM 0 HD22 LEU X 462 15.560 -0.192 -0.685 1.00 72.43 H new ATOM 0 HD23 LEU X 462 15.619 -0.102 1.091 1.00 72.43 H new ATOM 541 N GLU X 463 15.843 4.834 0.471 1.00 4.01 N ATOM 542 CA GLU X 463 16.824 5.844 0.090 1.00 14.12 C ATOM 543 C GLU X 463 17.630 6.303 1.301 1.00 33.23 C ATOM 544 O GLU X 463 18.840 6.516 1.211 1.00 3.32 O ATOM 545 CB GLU X 463 16.128 7.043 -0.558 1.00 41.55 C ATOM 546 CG GLU X 463 15.216 6.667 -1.713 1.00 22.34 C ATOM 547 CD GLU X 463 15.653 7.286 -3.027 1.00 10.40 C ATOM 548 OE1 GLU X 463 16.197 8.409 -3.001 1.00 21.41 O ATOM 549 OE2 GLU X 463 15.450 6.647 -4.080 1.00 1.41 O ATOM 0 H GLU X 463 14.878 5.078 0.250 1.00 4.01 H new ATOM 0 HA GLU X 463 17.508 5.396 -0.631 1.00 14.12 H new ATOM 0 HB2 GLU X 463 15.544 7.566 0.199 1.00 41.55 H new ATOM 0 HB3 GLU X 463 16.884 7.741 -0.916 1.00 41.55 H new ATOM 0 HG2 GLU X 463 15.195 5.582 -1.816 1.00 22.34 H new ATOM 0 HG3 GLU X 463 14.199 6.986 -1.486 1.00 22.34 H new ATOM 554 N LYS X 464 16.953 6.453 2.434 1.00 23.51 N ATOM 555 CA LYS X 464 17.605 6.886 3.664 1.00 44.12 C ATOM 556 C LYS X 464 18.497 5.783 4.224 1.00 71.21 C ATOM 557 O LYS X 464 19.450 6.052 4.956 1.00 34.14 O ATOM 558 CB LYS X 464 16.558 7.287 4.706 1.00 41.33 C ATOM 559 CG LYS X 464 16.234 8.771 4.703 1.00 1.43 C ATOM 560 CD LYS X 464 15.368 9.151 3.513 1.00 74.45 C ATOM 561 CE LYS X 464 15.371 10.653 3.278 1.00 13.32 C ATOM 562 NZ LYS X 464 14.728 11.391 4.400 1.00 54.43 N ATOM 0 H LYS X 464 15.952 6.281 2.526 1.00 23.51 H new ATOM 0 HA LYS X 464 18.228 7.750 3.431 1.00 44.12 H new ATOM 0 HB2 LYS X 464 15.643 6.724 4.525 1.00 41.33 H new ATOM 0 HB3 LYS X 464 16.916 7.004 5.696 1.00 41.33 H new ATOM 0 HG2 LYS X 464 15.719 9.034 5.627 1.00 1.43 H new ATOM 0 HG3 LYS X 464 17.160 9.346 4.679 1.00 1.43 H new ATOM 0 HD2 LYS X 464 15.731 8.641 2.620 1.00 74.45 H new ATOM 0 HD3 LYS X 464 14.346 8.810 3.682 1.00 74.45 H new ATOM 0 HE2 LYS X 464 16.397 11.000 3.156 1.00 13.32 H new ATOM 0 HE3 LYS X 464 14.847 10.876 2.349 1.00 13.32 H new ATOM 0 HZ1 LYS X 464 14.750 12.412 4.202 1.00 54.43 H new ATOM 0 HZ2 LYS X 464 13.741 11.079 4.500 1.00 54.43 H new ATOM 0 HZ3 LYS X 464 15.243 11.198 5.283 1.00 54.43 H new ATOM 572 N THR X 465 18.183 4.539 3.874 1.00 13.11 N ATOM 573 CA THR X 465 18.957 3.395 4.342 1.00 52.11 C ATOM 574 C THR X 465 20.050 3.026 3.344 1.00 75.51 C ATOM 575 O THR X 465 20.918 2.205 3.636 1.00 65.34 O ATOM 576 CB THR X 465 18.057 2.168 4.578 1.00 42.21 C ATOM 577 OG1 THR X 465 17.280 1.896 3.407 1.00 52.14 O ATOM 578 CG2 THR X 465 17.133 2.394 5.765 1.00 61.42 C ATOM 0 H THR X 465 17.398 4.298 3.268 1.00 13.11 H new ATOM 0 HA THR X 465 19.415 3.687 5.287 1.00 52.11 H new ATOM 0 HB THR X 465 18.697 1.313 4.794 1.00 42.21 H new ATOM 0 HG1 THR X 465 17.669 2.365 2.640 1.00 52.14 H new ATOM 0 HG21 THR X 465 16.507 1.514 5.912 1.00 61.42 H new ATOM 0 HG22 THR X 465 17.728 2.570 6.661 1.00 61.42 H new ATOM 0 HG23 THR X 465 16.501 3.261 5.574 1.00 61.42 H new ATOM 586 N GLY X 466 20.000 3.639 2.166 1.00 31.45 N ATOM 587 CA GLY X 466 20.992 3.362 1.143 1.00 73.12 C ATOM 588 C GLY X 466 20.552 2.270 0.189 1.00 2.02 C ATOM 589 O GLY X 466 21.352 1.424 -0.210 1.00 72.31 O ATOM 0 H GLY X 466 19.291 4.322 1.901 1.00 31.45 H new ATOM 0 HA2 GLY X 466 21.192 4.273 0.580 1.00 73.12 H new ATOM 0 HA3 GLY X 466 21.928 3.069 1.619 1.00 73.12 H new ATOM 593 N TYR X 467 19.274 2.286 -0.176 1.00 22.12 N ATOM 594 CA TYR X 467 18.728 1.287 -1.087 1.00 42.34 C ATOM 595 C TYR X 467 18.885 -0.117 -0.513 1.00 41.45 C ATOM 596 O TYR X 467 19.442 -1.005 -1.159 1.00 0.12 O ATOM 597 CB TYR X 467 19.418 1.375 -2.448 1.00 12.11 C ATOM 598 CG TYR X 467 19.278 2.726 -3.113 1.00 64.22 C ATOM 599 CD1 TYR X 467 18.025 3.255 -3.399 1.00 21.24 C ATOM 600 CD2 TYR X 467 20.398 3.473 -3.455 1.00 42.12 C ATOM 601 CE1 TYR X 467 17.892 4.488 -4.006 1.00 75.11 C ATOM 602 CE2 TYR X 467 20.274 4.708 -4.062 1.00 24.43 C ATOM 603 CZ TYR X 467 19.020 5.210 -4.336 1.00 42.32 C ATOM 604 OH TYR X 467 18.891 6.441 -4.940 1.00 45.41 O ATOM 0 H TYR X 467 18.598 2.979 0.145 1.00 22.12 H new ATOM 0 HA TYR X 467 17.665 1.491 -1.214 1.00 42.34 H new ATOM 0 HB2 TYR X 467 20.477 1.149 -2.324 1.00 12.11 H new ATOM 0 HB3 TYR X 467 19.004 0.611 -3.106 1.00 12.11 H new ATOM 0 HD1 TYR X 467 17.140 2.692 -3.142 1.00 21.24 H new ATOM 0 HD2 TYR X 467 21.382 3.082 -3.243 1.00 42.12 H new ATOM 0 HE1 TYR X 467 16.911 4.885 -4.221 1.00 75.11 H new ATOM 0 HE2 TYR X 467 21.155 5.277 -4.320 1.00 24.43 H new ATOM 0 HH TYR X 467 19.780 6.819 -5.105 1.00 45.41 H new ATOM 613 N VAL X 468 18.391 -0.311 0.706 1.00 21.22 N ATOM 614 CA VAL X 468 18.475 -1.607 1.368 1.00 11.54 C ATOM 615 C VAL X 468 17.115 -2.038 1.907 1.00 22.10 C ATOM 616 O VAL X 468 16.538 -1.374 2.768 1.00 25.15 O ATOM 617 CB VAL X 468 19.489 -1.581 2.527 1.00 23.32 C ATOM 618 CG1 VAL X 468 19.652 -2.970 3.125 1.00 2.22 C ATOM 619 CG2 VAL X 468 20.827 -1.036 2.050 1.00 32.52 C ATOM 0 H VAL X 468 17.928 0.414 1.255 1.00 21.22 H new ATOM 0 HA VAL X 468 18.810 -2.324 0.618 1.00 11.54 H new ATOM 0 HB VAL X 468 19.109 -0.919 3.306 1.00 23.32 H new ATOM 0 HG11 VAL X 468 20.372 -2.932 3.942 1.00 2.22 H new ATOM 0 HG12 VAL X 468 18.691 -3.318 3.504 1.00 2.22 H new ATOM 0 HG13 VAL X 468 20.010 -3.657 2.358 1.00 2.22 H new ATOM 0 HG21 VAL X 468 21.532 -1.024 2.881 1.00 32.52 H new ATOM 0 HG22 VAL X 468 21.215 -1.671 1.253 1.00 32.52 H new ATOM 0 HG23 VAL X 468 20.693 -0.022 1.673 1.00 32.52 H new ATOM 629 N LYS X 469 16.608 -3.154 1.395 1.00 2.33 N ATOM 630 CA LYS X 469 15.317 -3.676 1.824 1.00 73.34 C ATOM 631 C LYS X 469 15.342 -4.037 3.307 1.00 0.52 C ATOM 632 O LYS X 469 14.457 -3.643 4.067 1.00 43.22 O ATOM 633 CB LYS X 469 14.939 -4.907 0.997 1.00 64.33 C ATOM 634 CG LYS X 469 14.521 -4.577 -0.425 1.00 65.33 C ATOM 635 CD LYS X 469 14.355 -5.833 -1.264 1.00 74.35 C ATOM 636 CE LYS X 469 13.014 -6.502 -1.006 1.00 63.33 C ATOM 637 NZ LYS X 469 13.067 -7.420 0.166 1.00 50.11 N ATOM 0 H LYS X 469 17.073 -3.715 0.681 1.00 2.33 H new ATOM 0 HA LYS X 469 14.570 -2.898 1.668 1.00 73.34 H new ATOM 0 HB2 LYS X 469 15.788 -5.590 0.968 1.00 64.33 H new ATOM 0 HB3 LYS X 469 14.124 -5.432 1.494 1.00 64.33 H new ATOM 0 HG2 LYS X 469 13.583 -4.022 -0.410 1.00 65.33 H new ATOM 0 HG3 LYS X 469 15.268 -3.928 -0.883 1.00 65.33 H new ATOM 0 HD2 LYS X 469 14.439 -5.580 -2.321 1.00 74.35 H new ATOM 0 HD3 LYS X 469 15.161 -6.532 -1.039 1.00 74.35 H new ATOM 0 HE2 LYS X 469 12.255 -5.739 -0.835 1.00 63.33 H new ATOM 0 HE3 LYS X 469 12.711 -7.061 -1.891 1.00 63.33 H new ATOM 0 HZ1 LYS X 469 12.621 -8.326 -0.082 1.00 50.11 H new ATOM 0 HZ2 LYS X 469 14.058 -7.584 0.434 1.00 50.11 H new ATOM 0 HZ3 LYS X 469 12.559 -6.992 0.966 1.00 50.11 H new ATOM 647 N SER X 470 16.362 -4.787 3.712 1.00 71.13 N ATOM 648 CA SER X 470 16.501 -5.202 5.103 1.00 51.22 C ATOM 649 C SER X 470 16.415 -4.000 6.039 1.00 51.22 C ATOM 650 O SER X 470 15.625 -3.992 6.985 1.00 14.32 O ATOM 651 CB SER X 470 17.831 -5.928 5.310 1.00 52.44 C ATOM 652 OG SER X 470 17.787 -6.754 6.461 1.00 5.24 O ATOM 0 H SER X 470 17.104 -5.120 3.097 1.00 71.13 H new ATOM 0 HA SER X 470 15.683 -5.883 5.337 1.00 51.22 H new ATOM 0 HB2 SER X 470 18.059 -6.533 4.433 1.00 52.44 H new ATOM 0 HB3 SER X 470 18.635 -5.199 5.412 1.00 52.44 H new ATOM 0 HG SER X 470 18.648 -7.208 6.571 1.00 5.24 H new ATOM 657 N ARG X 471 17.232 -2.988 5.770 1.00 75.24 N ATOM 658 CA ARG X 471 17.249 -1.781 6.588 1.00 11.02 C ATOM 659 C ARG X 471 15.917 -1.043 6.497 1.00 64.24 C ATOM 660 O ARG X 471 15.328 -0.675 7.512 1.00 23.30 O ATOM 661 CB ARG X 471 18.387 -0.858 6.150 1.00 3.34 C ATOM 662 CG ARG X 471 19.771 -1.434 6.402 1.00 74.42 C ATOM 663 CD ARG X 471 20.838 -0.684 5.622 1.00 11.42 C ATOM 664 NE ARG X 471 22.119 -0.668 6.323 1.00 42.13 N ATOM 665 CZ ARG X 471 22.956 -1.699 6.349 1.00 73.44 C ATOM 666 NH1 ARG X 471 22.648 -2.822 5.716 1.00 54.24 N ATOM 667 NH2 ARG X 471 24.103 -1.607 7.009 1.00 13.40 N ATOM 0 H ARG X 471 17.891 -2.979 4.992 1.00 75.24 H new ATOM 0 HA ARG X 471 17.410 -2.078 7.624 1.00 11.02 H new ATOM 0 HB2 ARG X 471 18.280 -0.643 5.087 1.00 3.34 H new ATOM 0 HB3 ARG X 471 18.297 0.092 6.677 1.00 3.34 H new ATOM 0 HG2 ARG X 471 19.997 -1.387 7.467 1.00 74.42 H new ATOM 0 HG3 ARG X 471 19.785 -2.487 6.119 1.00 74.42 H new ATOM 0 HD2 ARG X 471 20.966 -1.148 4.644 1.00 11.42 H new ATOM 0 HD3 ARG X 471 20.507 0.340 5.448 1.00 11.42 H new ATOM 0 HE ARG X 471 22.386 0.182 6.820 1.00 42.13 H new ATOM 0 HH11 ARG X 471 21.767 -2.896 5.208 1.00 54.24 H new ATOM 0 HH12 ARG X 471 23.292 -3.613 5.737 1.00 54.24 H new ATOM 0 HH21 ARG X 471 24.343 -0.744 7.497 1.00 13.40 H new ATOM 0 HH22 ARG X 471 24.745 -2.399 7.028 1.00 13.40 H new ATOM 678 N ALA X 472 15.448 -0.828 5.271 1.00 63.50 N ATOM 679 CA ALA X 472 14.186 -0.135 5.047 1.00 51.02 C ATOM 680 C ALA X 472 13.044 -0.819 5.791 1.00 14.44 C ATOM 681 O ALA X 472 12.116 -0.162 6.263 1.00 62.31 O ATOM 682 CB ALA X 472 13.880 -0.065 3.559 1.00 12.21 C ATOM 0 H ALA X 472 15.924 -1.124 4.419 1.00 63.50 H new ATOM 0 HA ALA X 472 14.283 0.879 5.436 1.00 51.02 H new ATOM 0 HB1 ALA X 472 12.934 0.455 3.406 1.00 12.21 H new ATOM 0 HB2 ALA X 472 14.678 0.475 3.048 1.00 12.21 H new ATOM 0 HB3 ALA X 472 13.808 -1.075 3.154 1.00 12.21 H new ATOM 688 N ALA X 473 13.119 -2.142 5.894 1.00 33.12 N ATOM 689 CA ALA X 473 12.092 -2.914 6.583 1.00 5.31 C ATOM 690 C ALA X 473 12.174 -2.713 8.092 1.00 1.25 C ATOM 691 O ALA X 473 11.181 -2.379 8.739 1.00 50.13 O ATOM 692 CB ALA X 473 12.221 -4.391 6.237 1.00 61.31 C ATOM 0 H ALA X 473 13.880 -2.701 5.509 1.00 33.12 H new ATOM 0 HA ALA X 473 11.118 -2.557 6.248 1.00 5.31 H new ATOM 0 HB1 ALA X 473 11.448 -4.956 6.758 1.00 61.31 H new ATOM 0 HB2 ALA X 473 12.105 -4.524 5.161 1.00 61.31 H new ATOM 0 HB3 ALA X 473 13.203 -4.752 6.543 1.00 61.31 H new ATOM 698 N LYS X 474 13.363 -2.918 8.648 1.00 62.03 N ATOM 699 CA LYS X 474 13.576 -2.760 10.082 1.00 24.40 C ATOM 700 C LYS X 474 13.334 -1.316 10.510 1.00 54.40 C ATOM 701 O LYS X 474 12.891 -1.055 11.630 1.00 74.45 O ATOM 702 CB LYS X 474 14.997 -3.184 10.457 1.00 34.32 C ATOM 703 CG LYS X 474 15.994 -2.037 10.460 1.00 3.21 C ATOM 704 CD LYS X 474 17.426 -2.544 10.454 1.00 54.32 C ATOM 705 CE LYS X 474 18.015 -2.564 11.856 1.00 20.00 C ATOM 706 NZ LYS X 474 17.471 -3.686 12.670 1.00 3.13 N ATOM 0 H LYS X 474 14.195 -3.194 8.127 1.00 62.03 H new ATOM 0 HA LYS X 474 12.864 -3.400 10.604 1.00 24.40 H new ATOM 0 HB2 LYS X 474 14.981 -3.643 11.446 1.00 34.32 H new ATOM 0 HB3 LYS X 474 15.336 -3.947 9.757 1.00 34.32 H new ATOM 0 HG2 LYS X 474 15.827 -1.406 9.587 1.00 3.21 H new ATOM 0 HG3 LYS X 474 15.831 -1.414 11.340 1.00 3.21 H new ATOM 0 HD2 LYS X 474 17.456 -3.548 10.031 1.00 54.32 H new ATOM 0 HD3 LYS X 474 18.035 -1.909 9.811 1.00 54.32 H new ATOM 0 HE2 LYS X 474 19.099 -2.653 11.793 1.00 20.00 H new ATOM 0 HE3 LYS X 474 17.802 -1.618 12.353 1.00 20.00 H new ATOM 0 HZ1 LYS X 474 18.076 -3.836 13.503 1.00 3.13 H new ATOM 0 HZ2 LYS X 474 16.506 -3.454 12.980 1.00 3.13 H new ATOM 0 HZ3 LYS X 474 17.451 -4.553 12.096 1.00 3.13 H new ATOM 716 N LEU X 475 13.628 -0.381 9.614 1.00 10.44 N ATOM 717 CA LEU X 475 13.442 1.038 9.900 1.00 74.31 C ATOM 718 C LEU X 475 11.961 1.403 9.902 1.00 24.12 C ATOM 719 O LEU X 475 11.466 2.034 10.837 1.00 74.13 O ATOM 720 CB LEU X 475 14.186 1.888 8.868 1.00 52.05 C ATOM 721 CG LEU X 475 14.643 3.268 9.340 1.00 5.43 C ATOM 722 CD1 LEU X 475 15.710 3.825 8.409 1.00 24.51 C ATOM 723 CD2 LEU X 475 13.459 4.221 9.428 1.00 53.02 C ATOM 0 H LEU X 475 13.996 -0.579 8.684 1.00 10.44 H new ATOM 0 HA LEU X 475 13.849 1.240 10.891 1.00 74.31 H new ATOM 0 HB2 LEU X 475 15.062 1.332 8.532 1.00 52.05 H new ATOM 0 HB3 LEU X 475 13.540 2.019 8.000 1.00 52.05 H new ATOM 0 HG LEU X 475 15.076 3.165 10.335 1.00 5.43 H new ATOM 0 HD11 LEU X 475 16.023 4.808 8.761 1.00 24.51 H new ATOM 0 HD12 LEU X 475 16.569 3.154 8.397 1.00 24.51 H new ATOM 0 HD13 LEU X 475 15.304 3.913 7.401 1.00 24.51 H new ATOM 0 HD21 LEU X 475 13.803 5.199 9.766 1.00 53.02 H new ATOM 0 HD22 LEU X 475 12.997 4.318 8.446 1.00 53.02 H new ATOM 0 HD23 LEU X 475 12.728 3.829 10.136 1.00 53.02 H new ATOM 734 N LEU X 476 11.256 1.000 8.849 1.00 14.12 N ATOM 735 CA LEU X 476 9.829 1.282 8.731 1.00 2.33 C ATOM 736 C LEU X 476 9.034 0.526 9.790 1.00 41.31 C ATOM 737 O LEU X 476 8.127 1.077 10.412 1.00 65.41 O ATOM 738 CB LEU X 476 9.329 0.906 7.335 1.00 21.22 C ATOM 739 CG LEU X 476 9.803 1.800 6.189 1.00 11.11 C ATOM 740 CD1 LEU X 476 9.751 1.047 4.869 1.00 15.24 C ATOM 741 CD2 LEU X 476 8.960 3.066 6.116 1.00 71.10 C ATOM 0 H LEU X 476 11.649 0.478 8.066 1.00 14.12 H new ATOM 0 HA LEU X 476 9.681 2.350 8.888 1.00 2.33 H new ATOM 0 HB2 LEU X 476 9.639 -0.117 7.123 1.00 21.22 H new ATOM 0 HB3 LEU X 476 8.239 0.912 7.347 1.00 21.22 H new ATOM 0 HG LEU X 476 10.837 2.086 6.381 1.00 11.11 H new ATOM 0 HD11 LEU X 476 10.092 1.699 4.065 1.00 15.24 H new ATOM 0 HD12 LEU X 476 10.397 0.171 4.924 1.00 15.24 H new ATOM 0 HD13 LEU X 476 8.727 0.731 4.671 1.00 15.24 H new ATOM 0 HD21 LEU X 476 9.312 3.690 5.295 1.00 71.10 H new ATOM 0 HD22 LEU X 476 7.917 2.799 5.948 1.00 71.10 H new ATOM 0 HD23 LEU X 476 9.048 3.616 7.053 1.00 71.10 H new ATOM 752 N GLY X 477 9.384 -0.741 9.992 1.00 45.23 N ATOM 753 CA GLY X 477 8.694 -1.552 10.979 1.00 22.13 C ATOM 754 C GLY X 477 8.025 -2.765 10.365 1.00 61.31 C ATOM 755 O GLY X 477 7.109 -3.342 10.953 1.00 35.21 O ATOM 0 H GLY X 477 10.132 -1.220 9.491 1.00 45.23 H new ATOM 0 HA2 GLY X 477 9.405 -1.878 11.738 1.00 22.13 H new ATOM 0 HA3 GLY X 477 7.944 -0.944 11.485 1.00 22.13 H new ATOM 759 N TYR X 478 8.481 -3.155 9.180 1.00 41.35 N ATOM 760 CA TYR X 478 7.917 -4.306 8.484 1.00 51.13 C ATOM 761 C TYR X 478 8.983 -5.368 8.234 1.00 65.31 C ATOM 762 O TYR X 478 10.180 -5.077 8.238 1.00 40.51 O ATOM 763 CB TYR X 478 7.293 -3.870 7.157 1.00 71.43 C ATOM 764 CG TYR X 478 6.448 -2.622 7.265 1.00 72.21 C ATOM 765 CD1 TYR X 478 5.572 -2.443 8.330 1.00 41.20 C ATOM 766 CD2 TYR X 478 6.523 -1.622 6.305 1.00 30.21 C ATOM 767 CE1 TYR X 478 4.797 -1.305 8.434 1.00 15.11 C ATOM 768 CE2 TYR X 478 5.752 -0.480 6.400 1.00 51.13 C ATOM 769 CZ TYR X 478 4.891 -0.325 7.467 1.00 63.32 C ATOM 770 OH TYR X 478 4.121 0.811 7.565 1.00 43.33 O ATOM 0 H TYR X 478 9.240 -2.691 8.681 1.00 41.35 H new ATOM 0 HA TYR X 478 7.142 -4.738 9.117 1.00 51.13 H new ATOM 0 HB2 TYR X 478 8.088 -3.699 6.431 1.00 71.43 H new ATOM 0 HB3 TYR X 478 6.678 -4.683 6.770 1.00 71.43 H new ATOM 0 HD1 TYR X 478 5.497 -3.207 9.089 1.00 41.20 H new ATOM 0 HD2 TYR X 478 7.196 -1.739 5.469 1.00 30.21 H new ATOM 0 HE1 TYR X 478 4.121 -1.183 9.267 1.00 15.11 H new ATOM 0 HE2 TYR X 478 5.823 0.287 5.643 1.00 51.13 H new ATOM 0 HH TYR X 478 4.308 1.400 6.804 1.00 43.33 H new ATOM 779 N THR X 479 8.540 -6.602 8.014 1.00 31.11 N ATOM 780 CA THR X 479 9.454 -7.709 7.762 1.00 32.34 C ATOM 781 C THR X 479 9.814 -7.800 6.284 1.00 71.23 C ATOM 782 O THR X 479 9.168 -7.179 5.439 1.00 3.54 O ATOM 783 CB THR X 479 8.849 -9.051 8.216 1.00 31.32 C ATOM 784 OG1 THR X 479 9.780 -10.114 7.976 1.00 41.35 O ATOM 785 CG2 THR X 479 7.548 -9.334 7.480 1.00 33.32 C ATOM 0 H THR X 479 7.553 -6.860 8.005 1.00 31.11 H new ATOM 0 HA THR X 479 10.357 -7.512 8.340 1.00 32.34 H new ATOM 0 HB THR X 479 8.638 -8.987 9.283 1.00 31.32 H new ATOM 0 HG1 THR X 479 9.389 -10.964 8.269 1.00 41.35 H new ATOM 0 HG21 THR X 479 7.139 -10.287 7.817 1.00 33.32 H new ATOM 0 HG22 THR X 479 6.832 -8.538 7.687 1.00 33.32 H new ATOM 0 HG23 THR X 479 7.739 -9.380 6.408 1.00 33.32 H new ATOM 793 N LEU X 480 10.847 -8.576 5.978 1.00 51.22 N ATOM 794 CA LEU X 480 11.292 -8.749 4.599 1.00 73.24 C ATOM 795 C LEU X 480 10.125 -9.132 3.695 1.00 73.11 C ATOM 796 O LEU X 480 10.057 -8.709 2.541 1.00 12.40 O ATOM 797 CB LEU X 480 12.383 -9.820 4.525 1.00 54.35 C ATOM 798 CG LEU X 480 13.062 -9.993 3.166 1.00 42.31 C ATOM 799 CD1 LEU X 480 14.513 -10.413 3.344 1.00 10.34 C ATOM 800 CD2 LEU X 480 12.310 -11.010 2.321 1.00 24.30 C ATOM 0 H LEU X 480 11.393 -9.096 6.666 1.00 51.22 H new ATOM 0 HA LEU X 480 11.700 -7.799 4.252 1.00 73.24 H new ATOM 0 HB2 LEU X 480 13.148 -9.582 5.264 1.00 54.35 H new ATOM 0 HB3 LEU X 480 11.946 -10.776 4.815 1.00 54.35 H new ATOM 0 HG LEU X 480 13.044 -9.035 2.647 1.00 42.31 H new ATOM 0 HD11 LEU X 480 14.980 -10.531 2.366 1.00 10.34 H new ATOM 0 HD12 LEU X 480 15.046 -9.649 3.911 1.00 10.34 H new ATOM 0 HD13 LEU X 480 14.554 -11.360 3.883 1.00 10.34 H new ATOM 0 HD21 LEU X 480 12.807 -11.121 1.357 1.00 24.30 H new ATOM 0 HD22 LEU X 480 12.296 -11.971 2.835 1.00 24.30 H new ATOM 0 HD23 LEU X 480 11.287 -10.668 2.165 1.00 24.30 H new ATOM 811 N ARG X 481 9.209 -9.934 4.227 1.00 60.01 N ATOM 812 CA ARG X 481 8.044 -10.373 3.467 1.00 5.23 C ATOM 813 C ARG X 481 7.125 -9.197 3.153 1.00 63.40 C ATOM 814 O ARG X 481 6.741 -8.988 2.002 1.00 34.21 O ATOM 815 CB ARG X 481 7.275 -11.441 4.246 1.00 22.32 C ATOM 816 CG ARG X 481 6.439 -12.355 3.364 1.00 15.42 C ATOM 817 CD ARG X 481 5.452 -13.171 4.183 1.00 33.20 C ATOM 818 NE ARG X 481 4.668 -14.079 3.351 1.00 11.02 N ATOM 819 CZ ARG X 481 3.751 -14.910 3.831 1.00 23.35 C ATOM 820 NH1 ARG X 481 3.503 -14.948 5.133 1.00 64.23 N ATOM 821 NH2 ARG X 481 3.079 -15.706 3.009 1.00 54.34 N ATOM 0 H ARG X 481 9.250 -10.293 5.181 1.00 60.01 H new ATOM 0 HA ARG X 481 8.394 -10.799 2.527 1.00 5.23 H new ATOM 0 HB2 ARG X 481 7.983 -12.045 4.813 1.00 22.32 H new ATOM 0 HB3 ARG X 481 6.623 -10.952 4.969 1.00 22.32 H new ATOM 0 HG2 ARG X 481 5.898 -11.758 2.630 1.00 15.42 H new ATOM 0 HG3 ARG X 481 7.095 -13.026 2.809 1.00 15.42 H new ATOM 0 HD2 ARG X 481 5.993 -13.745 4.935 1.00 33.20 H new ATOM 0 HD3 ARG X 481 4.781 -12.498 4.717 1.00 33.20 H new ATOM 0 HE ARG X 481 4.834 -14.075 2.345 1.00 11.02 H new ATOM 0 HH11 ARG X 481 4.017 -14.338 5.768 1.00 64.23 H new ATOM 0 HH12 ARG X 481 2.798 -15.587 5.499 1.00 64.23 H new ATOM 0 HH21 ARG X 481 3.267 -15.680 2.007 1.00 54.34 H new ATOM 0 HH22 ARG X 481 2.375 -16.344 3.379 1.00 54.34 H new ATOM 832 N GLN X 482 6.777 -8.431 4.182 1.00 43.45 N ATOM 833 CA GLN X 482 5.903 -7.277 4.014 1.00 74.43 C ATOM 834 C GLN X 482 6.534 -6.247 3.085 1.00 15.22 C ATOM 835 O GLN X 482 5.932 -5.842 2.089 1.00 24.12 O ATOM 836 CB GLN X 482 5.600 -6.639 5.371 1.00 61.30 C ATOM 837 CG GLN X 482 4.721 -7.499 6.265 1.00 11.44 C ATOM 838 CD GLN X 482 3.414 -7.886 5.601 1.00 11.30 C ATOM 839 OE1 GLN X 482 2.408 -7.188 5.731 1.00 73.12 O ATOM 840 NE2 GLN X 482 3.422 -9.003 4.884 1.00 62.51 N ATOM 0 H GLN X 482 7.087 -8.589 5.141 1.00 43.45 H new ATOM 0 HA GLN X 482 4.971 -7.621 3.565 1.00 74.43 H new ATOM 0 HB2 GLN X 482 6.539 -6.436 5.886 1.00 61.30 H new ATOM 0 HB3 GLN X 482 5.111 -5.678 5.210 1.00 61.30 H new ATOM 0 HG2 GLN X 482 5.265 -8.402 6.542 1.00 11.44 H new ATOM 0 HG3 GLN X 482 4.509 -6.959 7.188 1.00 11.44 H new ATOM 0 HE21 GLN X 482 4.278 -9.551 4.803 1.00 62.51 H new ATOM 0 HE22 GLN X 482 2.572 -9.313 4.414 1.00 62.51 H new ATOM 847 N LEU X 483 7.750 -5.824 3.416 1.00 30.43 N ATOM 848 CA LEU X 483 8.463 -4.840 2.610 1.00 23.25 C ATOM 849 C LEU X 483 8.544 -5.283 1.153 1.00 43.34 C ATOM 850 O LEU X 483 8.180 -4.537 0.244 1.00 12.42 O ATOM 851 CB LEU X 483 9.871 -4.619 3.167 1.00 32.11 C ATOM 852 CG LEU X 483 10.592 -3.358 2.688 1.00 53.13 C ATOM 853 CD1 LEU X 483 10.421 -2.231 3.694 1.00 33.51 C ATOM 854 CD2 LEU X 483 12.068 -3.646 2.453 1.00 65.25 C ATOM 0 H LEU X 483 8.262 -6.147 4.237 1.00 30.43 H new ATOM 0 HA LEU X 483 7.910 -3.902 2.654 1.00 23.25 H new ATOM 0 HB2 LEU X 483 9.809 -4.587 4.255 1.00 32.11 H new ATOM 0 HB3 LEU X 483 10.482 -5.483 2.908 1.00 32.11 H new ATOM 0 HG LEU X 483 10.148 -3.044 1.743 1.00 53.13 H new ATOM 0 HD11 LEU X 483 10.941 -1.342 3.336 1.00 33.51 H new ATOM 0 HD12 LEU X 483 9.361 -2.008 3.814 1.00 33.51 H new ATOM 0 HD13 LEU X 483 10.839 -2.534 4.654 1.00 33.51 H new ATOM 0 HD21 LEU X 483 12.566 -2.738 2.113 1.00 65.25 H new ATOM 0 HD22 LEU X 483 12.525 -3.984 3.383 1.00 65.25 H new ATOM 0 HD23 LEU X 483 12.171 -4.422 1.695 1.00 65.25 H new ATOM 865 N ASP X 484 9.022 -6.504 0.938 1.00 4.40 N ATOM 866 CA ASP X 484 9.147 -7.051 -0.409 1.00 74.33 C ATOM 867 C ASP X 484 7.819 -6.970 -1.154 1.00 23.13 C ATOM 868 O ASP X 484 7.769 -6.555 -2.313 1.00 2.41 O ATOM 869 CB ASP X 484 9.627 -8.501 -0.351 1.00 53.22 C ATOM 870 CG ASP X 484 9.963 -9.055 -1.722 1.00 43.05 C ATOM 871 OD1 ASP X 484 9.036 -9.209 -2.543 1.00 12.45 O ATOM 872 OD2 ASP X 484 11.154 -9.333 -1.974 1.00 13.14 O ATOM 0 H ASP X 484 9.329 -7.134 1.679 1.00 4.40 H new ATOM 0 HA ASP X 484 9.882 -6.455 -0.950 1.00 74.33 H new ATOM 0 HB2 ASP X 484 10.507 -8.564 0.289 1.00 53.22 H new ATOM 0 HB3 ASP X 484 8.855 -9.118 0.108 1.00 53.22 H new ATOM 876 N TYR X 485 6.745 -7.368 -0.483 1.00 62.24 N ATOM 877 CA TYR X 485 5.416 -7.345 -1.082 1.00 54.52 C ATOM 878 C TYR X 485 5.041 -5.932 -1.520 1.00 35.33 C ATOM 879 O TYR X 485 4.368 -5.743 -2.532 1.00 43.32 O ATOM 880 CB TYR X 485 4.378 -7.877 -0.093 1.00 42.42 C ATOM 881 CG TYR X 485 3.186 -8.528 -0.758 1.00 62.23 C ATOM 882 CD1 TYR X 485 3.307 -9.759 -1.393 1.00 11.33 C ATOM 883 CD2 TYR X 485 1.940 -7.914 -0.752 1.00 34.51 C ATOM 884 CE1 TYR X 485 2.220 -10.357 -2.002 1.00 52.30 C ATOM 885 CE2 TYR X 485 0.849 -8.506 -1.357 1.00 35.54 C ATOM 886 CZ TYR X 485 0.995 -9.727 -1.981 1.00 72.11 C ATOM 887 OH TYR X 485 -0.091 -10.320 -2.587 1.00 32.54 O ATOM 0 H TYR X 485 6.768 -7.711 0.477 1.00 62.24 H new ATOM 0 HA TYR X 485 5.431 -7.987 -1.962 1.00 54.52 H new ATOM 0 HB2 TYR X 485 4.855 -8.601 0.567 1.00 42.42 H new ATOM 0 HB3 TYR X 485 4.030 -7.055 0.533 1.00 42.42 H new ATOM 0 HD1 TYR X 485 4.266 -10.256 -1.411 1.00 11.33 H new ATOM 0 HD2 TYR X 485 1.822 -6.957 -0.266 1.00 34.51 H new ATOM 0 HE1 TYR X 485 2.330 -11.313 -2.492 1.00 52.30 H new ATOM 0 HE2 TYR X 485 -0.113 -8.016 -1.342 1.00 35.54 H new ATOM 0 HH TYR X 485 -0.878 -9.746 -2.481 1.00 32.54 H new ATOM 896 N ARG X 486 5.482 -4.944 -0.749 1.00 30.20 N ATOM 897 CA ARG X 486 5.193 -3.548 -1.055 1.00 23.23 C ATOM 898 C ARG X 486 6.019 -3.071 -2.246 1.00 23.24 C ATOM 899 O ARG X 486 5.536 -2.308 -3.082 1.00 73.10 O ATOM 900 CB ARG X 486 5.478 -2.667 0.163 1.00 32.34 C ATOM 901 CG ARG X 486 4.257 -2.417 1.032 1.00 43.42 C ATOM 902 CD ARG X 486 4.088 -3.504 2.083 1.00 11.40 C ATOM 903 NE ARG X 486 2.798 -3.415 2.760 1.00 15.11 N ATOM 904 CZ ARG X 486 2.236 -4.430 3.408 1.00 21.53 C ATOM 905 NH1 ARG X 486 2.848 -5.604 3.465 1.00 34.32 N ATOM 906 NH2 ARG X 486 1.059 -4.270 4.000 1.00 1.14 N ATOM 0 H ARG X 486 6.041 -5.084 0.093 1.00 30.20 H new ATOM 0 HA ARG X 486 4.137 -3.469 -1.312 1.00 23.23 H new ATOM 0 HB2 ARG X 486 6.254 -3.137 0.767 1.00 32.34 H new ATOM 0 HB3 ARG X 486 5.874 -1.710 -0.176 1.00 32.34 H new ATOM 0 HG2 ARG X 486 4.350 -1.448 1.522 1.00 43.42 H new ATOM 0 HG3 ARG X 486 3.366 -2.374 0.406 1.00 43.42 H new ATOM 0 HD2 ARG X 486 4.183 -4.482 1.611 1.00 11.40 H new ATOM 0 HD3 ARG X 486 4.889 -3.425 2.818 1.00 11.40 H new ATOM 0 HE ARG X 486 2.301 -2.525 2.734 1.00 15.11 H new ATOM 0 HH11 ARG X 486 3.753 -5.730 3.011 1.00 34.32 H new ATOM 0 HH12 ARG X 486 2.415 -6.381 3.963 1.00 34.32 H new ATOM 0 HH21 ARG X 486 0.585 -3.368 3.958 1.00 1.14 H new ATOM 0 HH22 ARG X 486 0.628 -5.049 4.497 1.00 1.14 H new ATOM 917 N ILE X 487 7.265 -3.526 -2.315 1.00 12.05 N ATOM 918 CA ILE X 487 8.158 -3.144 -3.403 1.00 10.12 C ATOM 919 C ILE X 487 7.646 -3.667 -4.741 1.00 62.30 C ATOM 920 O ILE X 487 7.714 -2.975 -5.757 1.00 15.43 O ATOM 921 CB ILE X 487 9.586 -3.674 -3.172 1.00 50.20 C ATOM 922 CG1 ILE X 487 10.177 -3.069 -1.896 1.00 20.13 C ATOM 923 CG2 ILE X 487 10.468 -3.361 -4.371 1.00 21.32 C ATOM 924 CD1 ILE X 487 10.172 -1.556 -1.888 1.00 35.13 C ATOM 0 H ILE X 487 7.680 -4.159 -1.631 1.00 12.05 H new ATOM 0 HA ILE X 487 8.182 -2.054 -3.424 1.00 10.12 H new ATOM 0 HB ILE X 487 9.541 -4.756 -3.052 1.00 50.20 H new ATOM 0 HG12 ILE X 487 9.613 -3.431 -1.036 1.00 20.13 H new ATOM 0 HG13 ILE X 487 11.201 -3.422 -1.777 1.00 20.13 H new ATOM 0 HG21 ILE X 487 11.474 -3.742 -4.192 1.00 21.32 H new ATOM 0 HG22 ILE X 487 10.054 -3.834 -5.261 1.00 21.32 H new ATOM 0 HG23 ILE X 487 10.510 -2.282 -4.520 1.00 21.32 H new ATOM 0 HD11 ILE X 487 10.605 -1.196 -0.955 1.00 35.13 H new ATOM 0 HD12 ILE X 487 10.760 -1.186 -2.728 1.00 35.13 H new ATOM 0 HD13 ILE X 487 9.147 -1.195 -1.976 1.00 35.13 H new ATOM 935 N LYS X 488 7.130 -4.891 -4.735 1.00 1.41 N ATOM 936 CA LYS X 488 6.602 -5.505 -5.948 1.00 43.53 C ATOM 937 C LYS X 488 5.266 -4.881 -6.337 1.00 53.44 C ATOM 938 O LYS X 488 4.999 -4.644 -7.515 1.00 72.22 O ATOM 939 CB LYS X 488 6.433 -7.013 -5.747 1.00 2.51 C ATOM 940 CG LYS X 488 5.542 -7.375 -4.571 1.00 3.34 C ATOM 941 CD LYS X 488 5.444 -8.881 -4.389 1.00 3.43 C ATOM 942 CE LYS X 488 4.826 -9.550 -5.607 1.00 41.43 C ATOM 943 NZ LYS X 488 3.683 -10.429 -5.236 1.00 22.33 N ATOM 0 H LYS X 488 7.066 -5.478 -3.903 1.00 1.41 H new ATOM 0 HA LYS X 488 7.314 -5.328 -6.755 1.00 43.53 H new ATOM 0 HB2 LYS X 488 6.015 -7.447 -6.655 1.00 2.51 H new ATOM 0 HB3 LYS X 488 7.415 -7.464 -5.600 1.00 2.51 H new ATOM 0 HG2 LYS X 488 5.937 -6.922 -3.661 1.00 3.34 H new ATOM 0 HG3 LYS X 488 4.546 -6.961 -4.727 1.00 3.34 H new ATOM 0 HD2 LYS X 488 6.438 -9.293 -4.211 1.00 3.43 H new ATOM 0 HD3 LYS X 488 4.844 -9.104 -3.507 1.00 3.43 H new ATOM 0 HE2 LYS X 488 4.485 -8.787 -6.307 1.00 41.43 H new ATOM 0 HE3 LYS X 488 5.585 -10.139 -6.122 1.00 41.43 H new ATOM 0 HZ1 LYS X 488 2.990 -10.444 -6.012 1.00 22.33 H new ATOM 0 HZ2 LYS X 488 4.029 -11.394 -5.063 1.00 22.33 H new ATOM 0 HZ3 LYS X 488 3.230 -10.064 -4.374 1.00 22.33 H new ATOM 953 N LYS X 489 4.429 -4.616 -5.339 1.00 24.34 N ATOM 954 CA LYS X 489 3.121 -4.016 -5.576 1.00 21.32 C ATOM 955 C LYS X 489 3.262 -2.572 -6.046 1.00 63.33 C ATOM 956 O LYS X 489 2.598 -2.150 -6.993 1.00 53.33 O ATOM 957 CB LYS X 489 2.275 -4.069 -4.302 1.00 54.52 C ATOM 958 CG LYS X 489 1.171 -5.112 -4.347 1.00 54.51 C ATOM 959 CD LYS X 489 1.735 -6.522 -4.309 1.00 14.12 C ATOM 960 CE LYS X 489 1.652 -7.192 -5.672 1.00 62.31 C ATOM 961 NZ LYS X 489 0.247 -7.512 -6.048 1.00 3.10 N ATOM 0 H LYS X 489 4.633 -4.807 -4.358 1.00 24.34 H new ATOM 0 HA LYS X 489 2.623 -4.587 -6.360 1.00 21.32 H new ATOM 0 HB2 LYS X 489 2.925 -4.277 -3.453 1.00 54.52 H new ATOM 0 HB3 LYS X 489 1.830 -3.089 -4.130 1.00 54.52 H new ATOM 0 HG2 LYS X 489 0.497 -4.966 -3.503 1.00 54.51 H new ATOM 0 HG3 LYS X 489 0.581 -4.980 -5.254 1.00 54.51 H new ATOM 0 HD2 LYS X 489 2.774 -6.491 -3.980 1.00 14.12 H new ATOM 0 HD3 LYS X 489 1.187 -7.115 -3.577 1.00 14.12 H new ATOM 0 HE2 LYS X 489 2.090 -6.537 -6.426 1.00 62.31 H new ATOM 0 HE3 LYS X 489 2.243 -8.108 -5.663 1.00 62.31 H new ATOM 0 HZ1 LYS X 489 0.244 -8.220 -6.810 1.00 3.10 H new ATOM 0 HZ2 LYS X 489 -0.256 -7.891 -5.221 1.00 3.10 H new ATOM 0 HZ3 LYS X 489 -0.230 -6.648 -6.377 1.00 3.10 H new ATOM 971 N TYR X 490 4.130 -1.820 -5.378 1.00 63.10 N ATOM 972 CA TYR X 490 4.357 -0.422 -5.728 1.00 65.13 C ATOM 973 C TYR X 490 5.415 -0.299 -6.819 1.00 43.30 C ATOM 974 O TYR X 490 5.698 0.796 -7.305 1.00 45.35 O ATOM 975 CB TYR X 490 4.787 0.371 -4.493 1.00 31.24 C ATOM 976 CG TYR X 490 3.728 0.438 -3.417 1.00 70.45 C ATOM 977 CD1 TYR X 490 2.468 0.961 -3.688 1.00 32.02 C ATOM 978 CD2 TYR X 490 3.985 -0.017 -2.130 1.00 30.25 C ATOM 979 CE1 TYR X 490 1.496 1.025 -2.707 1.00 71.23 C ATOM 980 CE2 TYR X 490 3.019 0.042 -1.144 1.00 30.22 C ATOM 981 CZ TYR X 490 1.776 0.564 -1.438 1.00 51.31 C ATOM 982 OH TYR X 490 0.812 0.627 -0.459 1.00 54.23 O ATOM 0 H TYR X 490 4.688 -2.154 -4.592 1.00 63.10 H new ATOM 0 HA TYR X 490 3.421 -0.012 -6.107 1.00 65.13 H new ATOM 0 HB2 TYR X 490 5.687 -0.081 -4.077 1.00 31.24 H new ATOM 0 HB3 TYR X 490 5.050 1.385 -4.796 1.00 31.24 H new ATOM 0 HD1 TYR X 490 2.245 1.323 -4.681 1.00 32.02 H new ATOM 0 HD2 TYR X 490 4.957 -0.424 -1.896 1.00 30.25 H new ATOM 0 HE1 TYR X 490 0.522 1.434 -2.933 1.00 71.23 H new ATOM 0 HE2 TYR X 490 3.235 -0.318 -0.149 1.00 30.22 H new ATOM 0 HH TYR X 490 0.617 -0.276 -0.133 1.00 54.23 H new ATOM 991 N GLY X 491 5.998 -1.432 -7.202 1.00 12.33 N ATOM 992 CA GLY X 491 7.017 -1.430 -8.235 1.00 73.13 C ATOM 993 C GLY X 491 8.112 -0.415 -7.966 1.00 70.25 C ATOM 994 O GLY X 491 8.533 0.307 -8.870 1.00 25.21 O ATOM 0 H GLY X 491 5.782 -2.351 -6.815 1.00 12.33 H new ATOM 0 HA2 GLY X 491 7.457 -2.424 -8.309 1.00 73.13 H new ATOM 0 HA3 GLY X 491 6.554 -1.214 -9.198 1.00 73.13 H new ATOM 998 N ILE X 492 8.572 -0.360 -6.722 1.00 33.34 N ATOM 999 CA ILE X 492 9.624 0.574 -6.338 1.00 12.35 C ATOM 1000 C ILE X 492 10.986 0.105 -6.840 1.00 73.33 C ATOM 1001 O ILE X 492 11.212 -1.090 -7.023 1.00 45.43 O ATOM 1002 CB ILE X 492 9.687 0.753 -4.809 1.00 22.54 C ATOM 1003 CG1 ILE X 492 8.279 0.929 -4.236 1.00 0.13 C ATOM 1004 CG2 ILE X 492 10.563 1.944 -4.451 1.00 33.43 C ATOM 1005 CD1 ILE X 492 8.255 1.094 -2.733 1.00 21.21 C ATOM 0 H ILE X 492 8.234 -0.950 -5.962 1.00 33.34 H new ATOM 0 HA ILE X 492 9.380 1.531 -6.798 1.00 12.35 H new ATOM 0 HB ILE X 492 10.128 -0.142 -4.371 1.00 22.54 H new ATOM 0 HG12 ILE X 492 7.814 1.801 -4.697 1.00 0.13 H new ATOM 0 HG13 ILE X 492 7.674 0.064 -4.508 1.00 0.13 H new ATOM 0 HG21 ILE X 492 10.598 2.058 -3.367 1.00 33.43 H new ATOM 0 HG22 ILE X 492 11.571 1.781 -4.831 1.00 33.43 H new ATOM 0 HG23 ILE X 492 10.148 2.848 -4.897 1.00 33.43 H new ATOM 0 HD11 ILE X 492 7.225 1.214 -2.397 1.00 21.21 H new ATOM 0 HD12 ILE X 492 8.690 0.212 -2.263 1.00 21.21 H new ATOM 0 HD13 ILE X 492 8.833 1.975 -2.454 1.00 21.21 H new ATOM 1016 N GLU X 493 11.889 1.054 -7.058 1.00 41.10 N ATOM 1017 CA GLU X 493 13.229 0.738 -7.537 1.00 52.04 C ATOM 1018 C GLU X 493 14.251 0.849 -6.409 1.00 43.33 C ATOM 1019 O GLU X 493 13.952 1.368 -5.334 1.00 63.45 O ATOM 1020 CB GLU X 493 13.618 1.672 -8.686 1.00 63.11 C ATOM 1021 CG GLU X 493 12.695 1.574 -9.889 1.00 11.52 C ATOM 1022 CD GLU X 493 13.299 0.772 -11.024 1.00 74.15 C ATOM 1023 OE1 GLU X 493 13.664 -0.400 -10.795 1.00 62.13 O ATOM 1024 OE2 GLU X 493 13.406 1.317 -12.144 1.00 70.23 O ATOM 0 H GLU X 493 11.717 2.049 -6.911 1.00 41.10 H new ATOM 0 HA GLU X 493 13.224 -0.290 -7.899 1.00 52.04 H new ATOM 0 HB2 GLU X 493 13.620 2.700 -8.323 1.00 63.11 H new ATOM 0 HB3 GLU X 493 14.636 1.443 -9.000 1.00 63.11 H new ATOM 0 HG2 GLU X 493 11.755 1.114 -9.584 1.00 11.52 H new ATOM 0 HG3 GLU X 493 12.459 2.577 -10.244 1.00 11.52 H new