USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 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+ 180:sc= 0 (180deg=0) 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 20:sc= 0.209 USER MOD Single : X 467 TYR OH : rot 180:sc= 0 USER MOD Single : X 469 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.296 USER MOD Single : X 482 GLN : amide:sc= -0.333 X(o=-0.33,f=-0.33) USER MOD Single : X 485 TYR OH : rot 180:sc= 0 USER MOD Single : X 488 LYS NZ :NH3+ -126:sc= -0.345 (180deg=-1.63!) USER MOD Single : X 489 LYS NZ :NH3+ 164:sc= -0.0113 (180deg=-0.207) USER MOD Single : X 490 TYR OH : rot 142:sc= -1.16! USER MOD ----------------------------------------------------------------- ATOM 394 N GLU X 454 2.116 5.184 1.455 1.00 61.44 N ATOM 395 CA GLU X 454 2.783 3.910 1.700 1.00 4.33 C ATOM 396 C GLU X 454 4.014 3.761 0.810 1.00 54.22 C ATOM 397 O GLU X 454 5.102 3.434 1.285 1.00 33.03 O ATOM 398 CB GLU X 454 1.818 2.748 1.452 1.00 4.25 C ATOM 399 CG GLU X 454 2.309 1.421 2.007 1.00 54.45 C ATOM 400 CD GLU X 454 1.185 0.423 2.211 1.00 73.14 C ATOM 401 OE1 GLU X 454 0.207 0.767 2.907 1.00 25.31 O ATOM 402 OE2 GLU X 454 1.285 -0.701 1.676 1.00 32.21 O ATOM 0 HA GLU X 454 3.104 3.891 2.742 1.00 4.33 H new ATOM 0 HB2 GLU X 454 0.853 2.985 1.901 1.00 4.25 H new ATOM 0 HB3 GLU X 454 1.654 2.645 0.379 1.00 4.25 H new ATOM 0 HG2 GLU X 454 3.047 0.997 1.326 1.00 54.45 H new ATOM 0 HG3 GLU X 454 2.814 1.593 2.957 1.00 54.45 H new ATOM 407 N LYS X 455 3.835 4.003 -0.484 1.00 25.33 N ATOM 408 CA LYS X 455 4.929 3.896 -1.441 1.00 0.54 C ATOM 409 C LYS X 455 6.018 4.920 -1.139 1.00 62.42 C ATOM 410 O LYS X 455 7.208 4.608 -1.178 1.00 21.12 O ATOM 411 CB LYS X 455 4.408 4.096 -2.867 1.00 34.23 C ATOM 412 CG LYS X 455 5.507 4.151 -3.914 1.00 13.52 C ATOM 413 CD LYS X 455 5.758 5.575 -4.383 1.00 51.32 C ATOM 414 CE LYS X 455 7.217 5.969 -4.211 1.00 3.43 C ATOM 415 NZ LYS X 455 7.612 7.058 -5.146 1.00 10.05 N ATOM 0 H LYS X 455 2.942 4.275 -0.894 1.00 25.33 H new ATOM 0 HA LYS X 455 5.359 2.898 -1.354 1.00 0.54 H new ATOM 0 HB2 LYS X 455 3.724 3.283 -3.112 1.00 34.23 H new ATOM 0 HB3 LYS X 455 3.832 5.020 -2.908 1.00 34.23 H new ATOM 0 HG2 LYS X 455 6.426 3.736 -3.501 1.00 13.52 H new ATOM 0 HG3 LYS X 455 5.231 3.529 -4.766 1.00 13.52 H new ATOM 0 HD2 LYS X 455 5.476 5.669 -5.432 1.00 51.32 H new ATOM 0 HD3 LYS X 455 5.126 6.262 -3.820 1.00 51.32 H new ATOM 0 HE2 LYS X 455 7.387 6.293 -3.184 1.00 3.43 H new ATOM 0 HE3 LYS X 455 7.850 5.098 -4.380 1.00 3.43 H new ATOM 0 HZ1 LYS X 455 8.613 7.297 -4.997 1.00 10.05 H new ATOM 0 HZ2 LYS X 455 7.474 6.741 -6.127 1.00 10.05 H new ATOM 0 HZ3 LYS X 455 7.025 7.898 -4.968 1.00 10.05 H new ATOM 425 N LYS X 456 5.604 6.146 -0.837 1.00 23.55 N ATOM 426 CA LYS X 456 6.542 7.217 -0.524 1.00 51.54 C ATOM 427 C LYS X 456 7.389 6.860 0.694 1.00 23.14 C ATOM 428 O LYS X 456 8.586 7.143 0.734 1.00 54.11 O ATOM 429 CB LYS X 456 5.790 8.525 -0.271 1.00 65.35 C ATOM 430 CG LYS X 456 5.369 9.241 -1.543 1.00 12.34 C ATOM 431 CD LYS X 456 4.574 10.499 -1.238 1.00 41.13 C ATOM 432 CE LYS X 456 5.489 11.684 -0.965 1.00 35.30 C ATOM 433 NZ LYS X 456 5.932 12.344 -2.224 1.00 61.51 N ATOM 0 H LYS X 456 4.623 6.423 -0.802 1.00 23.55 H new ATOM 0 HA LYS X 456 7.205 7.347 -1.380 1.00 51.54 H new ATOM 0 HB2 LYS X 456 4.904 8.315 0.328 1.00 65.35 H new ATOM 0 HB3 LYS X 456 6.422 9.190 0.318 1.00 65.35 H new ATOM 0 HG2 LYS X 456 6.253 9.501 -2.125 1.00 12.34 H new ATOM 0 HG3 LYS X 456 4.769 8.570 -2.157 1.00 12.34 H new ATOM 0 HD2 LYS X 456 3.919 10.730 -2.078 1.00 41.13 H new ATOM 0 HD3 LYS X 456 3.934 10.325 -0.373 1.00 41.13 H new ATOM 0 HE2 LYS X 456 4.968 12.408 -0.339 1.00 35.30 H new ATOM 0 HE3 LYS X 456 6.361 11.348 -0.405 1.00 35.30 H new ATOM 0 HZ1 LYS X 456 6.553 13.146 -1.995 1.00 61.51 H new ATOM 0 HZ2 LYS X 456 6.451 11.660 -2.810 1.00 61.51 H new ATOM 0 HZ3 LYS X 456 5.101 12.688 -2.747 1.00 61.51 H new ATOM 443 N ARG X 457 6.758 6.238 1.685 1.00 71.11 N ATOM 444 CA ARG X 457 7.453 5.843 2.904 1.00 35.12 C ATOM 445 C ARG X 457 8.474 4.746 2.616 1.00 55.14 C ATOM 446 O ARG X 457 9.640 4.854 2.997 1.00 20.31 O ATOM 447 CB ARG X 457 6.452 5.361 3.954 1.00 21.50 C ATOM 448 CG ARG X 457 6.018 6.445 4.927 1.00 50.23 C ATOM 449 CD ARG X 457 7.189 6.952 5.754 1.00 12.04 C ATOM 450 NE ARG X 457 6.767 7.416 7.073 1.00 20.01 N ATOM 451 CZ ARG X 457 7.523 8.169 7.864 1.00 74.42 C ATOM 452 NH1 ARG X 457 8.734 8.541 7.471 1.00 71.32 N ATOM 453 NH2 ARG X 457 7.070 8.552 9.050 1.00 51.31 N ATOM 0 H ARG X 457 5.767 5.997 1.667 1.00 71.11 H new ATOM 0 HA ARG X 457 7.981 6.715 3.290 1.00 35.12 H new ATOM 0 HB2 ARG X 457 5.571 4.965 3.449 1.00 21.50 H new ATOM 0 HB3 ARG X 457 6.895 4.538 4.515 1.00 21.50 H new ATOM 0 HG2 ARG X 457 5.574 7.274 4.376 1.00 50.23 H new ATOM 0 HG3 ARG X 457 5.246 6.053 5.589 1.00 50.23 H new ATOM 0 HD2 ARG X 457 7.924 6.155 5.868 1.00 12.04 H new ATOM 0 HD3 ARG X 457 7.682 7.767 5.224 1.00 12.04 H new ATOM 0 HE ARG X 457 5.841 7.147 7.405 1.00 20.01 H new ATOM 0 HH11 ARG X 457 9.087 8.249 6.560 1.00 71.32 H new ATOM 0 HH12 ARG X 457 9.313 9.119 8.080 1.00 71.32 H new ATOM 0 HH21 ARG X 457 6.139 8.268 9.356 1.00 51.31 H new ATOM 0 HH22 ARG X 457 7.652 9.130 9.656 1.00 51.31 H new ATOM 464 N ILE X 458 8.027 3.691 1.943 1.00 20.05 N ATOM 465 CA ILE X 458 8.902 2.575 1.604 1.00 63.42 C ATOM 466 C ILE X 458 10.137 3.054 0.849 1.00 45.00 C ATOM 467 O ILE X 458 11.267 2.787 1.256 1.00 10.42 O ATOM 468 CB ILE X 458 8.168 1.523 0.751 1.00 44.32 C ATOM 469 CG1 ILE X 458 6.994 0.929 1.534 1.00 22.12 C ATOM 470 CG2 ILE X 458 9.131 0.429 0.316 1.00 21.14 C ATOM 471 CD1 ILE X 458 7.418 -0.051 2.606 1.00 74.53 C ATOM 0 H ILE X 458 7.065 3.585 1.622 1.00 20.05 H new ATOM 0 HA ILE X 458 9.209 2.118 2.545 1.00 63.42 H new ATOM 0 HB ILE X 458 7.775 2.009 -0.142 1.00 44.32 H new ATOM 0 HG12 ILE X 458 6.429 1.739 1.996 1.00 22.12 H new ATOM 0 HG13 ILE X 458 6.321 0.427 0.839 1.00 22.12 H new ATOM 0 HG21 ILE X 458 8.598 -0.307 -0.286 1.00 21.14 H new ATOM 0 HG22 ILE X 458 9.936 0.866 -0.275 1.00 21.14 H new ATOM 0 HG23 ILE X 458 9.551 -0.058 1.196 1.00 21.14 H new ATOM 0 HD11 ILE X 458 6.536 -0.432 3.120 1.00 74.53 H new ATOM 0 HD12 ILE X 458 7.957 -0.880 2.148 1.00 74.53 H new ATOM 0 HD13 ILE X 458 8.067 0.452 3.323 1.00 74.53 H new ATOM 482 N ILE X 459 9.912 3.764 -0.251 1.00 30.41 N ATOM 483 CA ILE X 459 11.007 4.283 -1.061 1.00 14.13 C ATOM 484 C ILE X 459 11.867 5.257 -0.264 1.00 54.12 C ATOM 485 O ILE X 459 13.089 5.290 -0.417 1.00 73.32 O ATOM 486 CB ILE X 459 10.485 4.993 -2.325 1.00 61.15 C ATOM 487 CG1 ILE X 459 11.641 5.298 -3.279 1.00 64.43 C ATOM 488 CG2 ILE X 459 9.749 6.270 -1.948 1.00 60.12 C ATOM 489 CD1 ILE X 459 11.247 5.261 -4.739 1.00 14.20 C ATOM 0 H ILE X 459 8.982 3.993 -0.602 1.00 30.41 H new ATOM 0 HA ILE X 459 11.612 3.427 -1.358 1.00 14.13 H new ATOM 0 HB ILE X 459 9.785 4.331 -2.834 1.00 61.15 H new ATOM 0 HG12 ILE X 459 12.044 6.283 -3.045 1.00 64.43 H new ATOM 0 HG13 ILE X 459 12.441 4.578 -3.109 1.00 64.43 H new ATOM 0 HG21 ILE X 459 9.386 6.761 -2.851 1.00 60.12 H new ATOM 0 HG22 ILE X 459 8.905 6.026 -1.303 1.00 60.12 H new ATOM 0 HG23 ILE X 459 10.428 6.939 -1.420 1.00 60.12 H new ATOM 0 HD11 ILE X 459 12.117 5.487 -5.356 1.00 14.20 H new ATOM 0 HD12 ILE X 459 10.872 4.269 -4.990 1.00 14.20 H new ATOM 0 HD13 ILE X 459 10.468 6.001 -4.925 1.00 14.20 H new ATOM 500 N GLU X 460 11.222 6.047 0.589 1.00 70.03 N ATOM 501 CA GLU X 460 11.931 7.020 1.412 1.00 55.24 C ATOM 502 C GLU X 460 12.914 6.327 2.351 1.00 12.02 C ATOM 503 O GLU X 460 14.090 6.686 2.410 1.00 12.20 O ATOM 504 CB GLU X 460 10.937 7.855 2.222 1.00 64.30 C ATOM 505 CG GLU X 460 11.595 8.743 3.264 1.00 23.33 C ATOM 506 CD GLU X 460 10.725 9.920 3.662 1.00 20.45 C ATOM 507 OE1 GLU X 460 10.820 10.977 3.005 1.00 44.32 O ATOM 508 OE2 GLU X 460 9.948 9.782 4.630 1.00 74.02 O ATOM 0 H GLU X 460 10.212 6.032 0.728 1.00 70.03 H new ATOM 0 HA GLU X 460 12.493 7.678 0.749 1.00 55.24 H new ATOM 0 HB2 GLU X 460 10.358 8.477 1.540 1.00 64.30 H new ATOM 0 HB3 GLU X 460 10.234 7.186 2.719 1.00 64.30 H new ATOM 0 HG2 GLU X 460 11.824 8.150 4.149 1.00 23.33 H new ATOM 0 HG3 GLU X 460 12.543 9.113 2.874 1.00 23.33 H new ATOM 513 N ALA X 461 12.422 5.335 3.084 1.00 23.10 N ATOM 514 CA ALA X 461 13.256 4.590 4.019 1.00 30.24 C ATOM 515 C ALA X 461 14.386 3.867 3.293 1.00 45.21 C ATOM 516 O ALA X 461 15.517 3.819 3.776 1.00 60.24 O ATOM 517 CB ALA X 461 12.412 3.597 4.806 1.00 43.23 C ATOM 0 H ALA X 461 11.450 5.028 3.049 1.00 23.10 H new ATOM 0 HA ALA X 461 13.702 5.302 4.714 1.00 30.24 H new ATOM 0 HB1 ALA X 461 13.049 3.048 5.500 1.00 43.23 H new ATOM 0 HB2 ALA X 461 11.645 4.134 5.364 1.00 43.23 H new ATOM 0 HB3 ALA X 461 11.937 2.897 4.118 1.00 43.23 H new ATOM 523 N LEU X 462 14.070 3.306 2.130 1.00 41.14 N ATOM 524 CA LEU X 462 15.059 2.585 1.337 1.00 32.12 C ATOM 525 C LEU X 462 16.219 3.497 0.951 1.00 23.05 C ATOM 526 O LEU X 462 17.379 3.189 1.221 1.00 51.52 O ATOM 527 CB LEU X 462 14.409 2.007 0.078 1.00 22.31 C ATOM 528 CG LEU X 462 13.861 0.585 0.197 1.00 14.31 C ATOM 529 CD1 LEU X 462 12.895 0.288 -0.939 1.00 13.41 C ATOM 530 CD2 LEU X 462 14.999 -0.425 0.210 1.00 72.43 C ATOM 0 H LEU X 462 13.138 3.337 1.716 1.00 41.14 H new ATOM 0 HA LEU X 462 15.450 1.769 1.945 1.00 32.12 H new ATOM 0 HB2 LEU X 462 13.593 2.665 -0.220 1.00 22.31 H new ATOM 0 HB3 LEU X 462 15.144 2.025 -0.727 1.00 22.31 H new ATOM 0 HG LEU X 462 13.318 0.503 1.138 1.00 14.31 H new ATOM 0 HD11 LEU X 462 12.515 -0.729 -0.837 1.00 13.41 H new ATOM 0 HD12 LEU X 462 12.063 0.991 -0.902 1.00 13.41 H new ATOM 0 HD13 LEU X 462 13.413 0.388 -1.893 1.00 13.41 H new ATOM 0 HD21 LEU X 462 14.591 -1.432 0.295 1.00 72.43 H new ATOM 0 HD22 LEU X 462 15.570 -0.342 -0.715 1.00 72.43 H new ATOM 0 HD23 LEU X 462 15.653 -0.226 1.059 1.00 72.43 H new ATOM 541 N GLU X 463 15.896 4.622 0.321 1.00 4.01 N ATOM 542 CA GLU X 463 16.912 5.579 -0.100 1.00 14.12 C ATOM 543 C GLU X 463 17.691 6.108 1.100 1.00 33.23 C ATOM 544 O GLU X 463 18.899 6.335 1.021 1.00 3.32 O ATOM 545 CB GLU X 463 16.267 6.742 -0.856 1.00 41.55 C ATOM 546 CG GLU X 463 15.314 6.301 -1.954 1.00 22.34 C ATOM 547 CD GLU X 463 15.738 6.788 -3.326 1.00 10.40 C ATOM 548 OE1 GLU X 463 16.337 7.881 -3.409 1.00 21.41 O ATOM 549 OE2 GLU X 463 15.471 6.075 -4.316 1.00 1.41 O ATOM 0 H GLU X 463 14.940 4.893 0.091 1.00 4.01 H new ATOM 0 HA GLU X 463 17.606 5.064 -0.764 1.00 14.12 H new ATOM 0 HB2 GLU X 463 15.726 7.369 -0.147 1.00 41.55 H new ATOM 0 HB3 GLU X 463 17.052 7.359 -1.294 1.00 41.55 H new ATOM 0 HG2 GLU X 463 15.254 5.213 -1.962 1.00 22.34 H new ATOM 0 HG3 GLU X 463 14.314 6.674 -1.733 1.00 22.34 H new ATOM 554 N LYS X 464 16.992 6.305 2.213 1.00 23.51 N ATOM 555 CA LYS X 464 17.615 6.807 3.431 1.00 44.12 C ATOM 556 C LYS X 464 18.477 5.731 4.084 1.00 71.21 C ATOM 557 O LYS X 464 19.398 6.033 4.844 1.00 34.14 O ATOM 558 CB LYS X 464 16.546 7.288 4.415 1.00 41.33 C ATOM 559 CG LYS X 464 16.204 8.760 4.272 1.00 1.43 C ATOM 560 CD LYS X 464 14.897 9.100 4.967 1.00 74.45 C ATOM 561 CE LYS X 464 15.085 9.236 6.470 1.00 13.32 C ATOM 562 NZ LYS X 464 13.884 9.821 7.128 1.00 54.43 N ATOM 0 H LYS X 464 15.992 6.124 2.296 1.00 23.51 H new ATOM 0 HA LYS X 464 18.256 7.647 3.162 1.00 44.12 H new ATOM 0 HB2 LYS X 464 15.641 6.698 4.272 1.00 41.33 H new ATOM 0 HB3 LYS X 464 16.890 7.101 5.432 1.00 41.33 H new ATOM 0 HG2 LYS X 464 17.008 9.364 4.693 1.00 1.43 H new ATOM 0 HG3 LYS X 464 16.132 9.017 3.215 1.00 1.43 H new ATOM 0 HD2 LYS X 464 14.500 10.031 4.563 1.00 74.45 H new ATOM 0 HD3 LYS X 464 14.161 8.323 4.760 1.00 74.45 H new ATOM 0 HE2 LYS X 464 15.294 8.256 6.900 1.00 13.32 H new ATOM 0 HE3 LYS X 464 15.952 9.864 6.672 1.00 13.32 H new ATOM 0 HZ1 LYS X 464 14.052 9.897 8.152 1.00 54.43 H new ATOM 0 HZ2 LYS X 464 13.699 10.766 6.736 1.00 54.43 H new ATOM 0 HZ3 LYS X 464 13.061 9.208 6.957 1.00 54.43 H new ATOM 572 N THR X 465 18.172 4.472 3.785 1.00 13.11 N ATOM 573 CA THR X 465 18.918 3.351 4.343 1.00 52.11 C ATOM 574 C THR X 465 20.051 2.929 3.415 1.00 75.51 C ATOM 575 O THR X 465 20.971 2.223 3.825 1.00 65.34 O ATOM 576 CB THR X 465 18.002 2.140 4.600 1.00 42.21 C ATOM 577 OG1 THR X 465 17.206 1.872 3.440 1.00 52.14 O ATOM 578 CG2 THR X 465 17.096 2.390 5.796 1.00 61.42 C ATOM 0 H THR X 465 17.413 4.203 3.159 1.00 13.11 H new ATOM 0 HA THR X 465 19.336 3.689 5.291 1.00 52.11 H new ATOM 0 HB THR X 465 18.631 1.277 4.816 1.00 42.21 H new ATOM 0 HG1 THR X 465 17.625 2.281 2.654 1.00 52.14 H new ATOM 0 HG21 THR X 465 16.459 1.521 5.958 1.00 61.42 H new ATOM 0 HG22 THR X 465 17.705 2.564 6.683 1.00 61.42 H new ATOM 0 HG23 THR X 465 16.475 3.265 5.605 1.00 61.42 H new ATOM 586 N GLY X 466 19.978 3.367 2.161 1.00 31.45 N ATOM 587 CA GLY X 466 21.006 3.025 1.196 1.00 73.12 C ATOM 588 C GLY X 466 20.584 1.894 0.278 1.00 2.02 C ATOM 589 O GLY X 466 21.396 1.039 -0.077 1.00 72.31 O ATOM 0 H GLY X 466 19.226 3.952 1.797 1.00 31.45 H new ATOM 0 HA2 GLY X 466 21.246 3.904 0.598 1.00 73.12 H new ATOM 0 HA3 GLY X 466 21.916 2.740 1.724 1.00 73.12 H new ATOM 593 N TYR X 467 19.313 1.888 -0.105 1.00 22.12 N ATOM 594 CA TYR X 467 18.785 0.851 -0.984 1.00 42.34 C ATOM 595 C TYR X 467 18.952 -0.531 -0.359 1.00 41.45 C ATOM 596 O TYR X 467 19.526 -1.434 -0.965 1.00 0.12 O ATOM 597 CB TYR X 467 19.487 0.897 -2.342 1.00 12.11 C ATOM 598 CG TYR X 467 19.384 2.238 -3.032 1.00 64.22 C ATOM 599 CD1 TYR X 467 18.146 2.800 -3.319 1.00 21.24 C ATOM 600 CD2 TYR X 467 20.523 2.943 -3.398 1.00 42.12 C ATOM 601 CE1 TYR X 467 18.046 4.025 -3.950 1.00 75.11 C ATOM 602 CE2 TYR X 467 20.434 4.169 -4.028 1.00 24.43 C ATOM 603 CZ TYR X 467 19.194 4.705 -4.303 1.00 42.32 C ATOM 604 OH TYR X 467 19.099 5.926 -4.931 1.00 45.41 O ATOM 0 H TYR X 467 18.629 2.589 0.179 1.00 22.12 H new ATOM 0 HA TYR X 467 17.721 1.039 -1.126 1.00 42.34 H new ATOM 0 HB2 TYR X 467 20.539 0.648 -2.206 1.00 12.11 H new ATOM 0 HB3 TYR X 467 19.059 0.131 -2.989 1.00 12.11 H new ATOM 0 HD1 TYR X 467 17.246 2.270 -3.044 1.00 21.24 H new ATOM 0 HD2 TYR X 467 21.496 2.525 -3.186 1.00 42.12 H new ATOM 0 HE1 TYR X 467 17.076 4.448 -4.166 1.00 75.11 H new ATOM 0 HE2 TYR X 467 21.331 4.705 -4.304 1.00 24.43 H new ATOM 0 HH TYR X 467 19.998 6.272 -5.110 1.00 45.41 H new ATOM 613 N VAL X 468 18.446 -0.687 0.861 1.00 21.22 N ATOM 614 CA VAL X 468 18.537 -1.957 1.570 1.00 11.54 C ATOM 615 C VAL X 468 17.182 -2.369 2.134 1.00 22.10 C ATOM 616 O VAL X 468 16.742 -1.853 3.162 1.00 25.15 O ATOM 617 CB VAL X 468 19.560 -1.886 2.719 1.00 23.32 C ATOM 618 CG1 VAL X 468 19.751 -3.258 3.348 1.00 2.22 C ATOM 619 CG2 VAL X 468 20.884 -1.330 2.219 1.00 32.52 C ATOM 0 H VAL X 468 17.969 0.051 1.378 1.00 21.22 H new ATOM 0 HA VAL X 468 18.867 -2.702 0.846 1.00 11.54 H new ATOM 0 HB VAL X 468 19.176 -1.212 3.485 1.00 23.32 H new ATOM 0 HG11 VAL X 468 20.477 -3.189 4.158 1.00 2.22 H new ATOM 0 HG12 VAL X 468 18.799 -3.613 3.743 1.00 2.22 H new ATOM 0 HG13 VAL X 468 20.114 -3.957 2.594 1.00 2.22 H new ATOM 0 HG21 VAL X 468 21.595 -1.287 3.044 1.00 32.52 H new ATOM 0 HG22 VAL X 468 21.277 -1.977 1.434 1.00 32.52 H new ATOM 0 HG23 VAL X 468 20.730 -0.328 1.820 1.00 32.52 H new ATOM 629 N LYS X 469 16.524 -3.304 1.457 1.00 2.33 N ATOM 630 CA LYS X 469 15.219 -3.789 1.891 1.00 73.34 C ATOM 631 C LYS X 469 15.256 -4.214 3.354 1.00 0.52 C ATOM 632 O LYS X 469 14.254 -4.123 4.063 1.00 43.22 O ATOM 633 CB LYS X 469 14.772 -4.964 1.018 1.00 64.33 C ATOM 634 CG LYS X 469 15.508 -6.257 1.317 1.00 65.33 C ATOM 635 CD LYS X 469 16.945 -6.211 0.823 1.00 74.35 C ATOM 636 CE LYS X 469 17.590 -7.587 0.854 1.00 63.33 C ATOM 637 NZ LYS X 469 17.194 -8.413 -0.320 1.00 50.11 N ATOM 0 H LYS X 469 16.874 -3.742 0.604 1.00 2.33 H new ATOM 0 HA LYS X 469 14.503 -2.974 1.786 1.00 73.34 H new ATOM 0 HB2 LYS X 469 13.703 -5.124 1.158 1.00 64.33 H new ATOM 0 HB3 LYS X 469 14.921 -4.705 -0.030 1.00 64.33 H new ATOM 0 HG2 LYS X 469 15.498 -6.442 2.391 1.00 65.33 H new ATOM 0 HG3 LYS X 469 14.987 -7.090 0.845 1.00 65.33 H new ATOM 0 HD2 LYS X 469 16.969 -5.820 -0.194 1.00 74.35 H new ATOM 0 HD3 LYS X 469 17.522 -5.524 1.442 1.00 74.35 H new ATOM 0 HE2 LYS X 469 18.674 -7.479 0.873 1.00 63.33 H new ATOM 0 HE3 LYS X 469 17.305 -8.101 1.772 1.00 63.33 H new ATOM 0 HZ1 LYS X 469 17.655 -9.343 -0.261 1.00 50.11 H new ATOM 0 HZ2 LYS X 469 16.162 -8.538 -0.324 1.00 50.11 H new ATOM 0 HZ3 LYS X 469 17.489 -7.935 -1.196 1.00 50.11 H new ATOM 647 N SER X 470 16.419 -4.679 3.803 1.00 71.13 N ATOM 648 CA SER X 470 16.585 -5.121 5.182 1.00 51.22 C ATOM 649 C SER X 470 16.518 -3.939 6.143 1.00 51.22 C ATOM 650 O SER X 470 15.737 -3.943 7.095 1.00 14.32 O ATOM 651 CB SER X 470 17.919 -5.852 5.347 1.00 52.44 C ATOM 652 OG SER X 470 17.857 -6.793 6.405 1.00 5.24 O ATOM 0 H SER X 470 17.260 -4.759 3.231 1.00 71.13 H new ATOM 0 HA SER X 470 15.771 -5.806 5.419 1.00 51.22 H new ATOM 0 HB2 SER X 470 18.176 -6.361 4.418 1.00 52.44 H new ATOM 0 HB3 SER X 470 18.711 -5.130 5.544 1.00 52.44 H new ATOM 0 HG SER X 470 18.721 -7.248 6.489 1.00 5.24 H new ATOM 657 N ARG X 471 17.341 -2.927 5.886 1.00 75.24 N ATOM 658 CA ARG X 471 17.376 -1.738 6.729 1.00 11.02 C ATOM 659 C ARG X 471 16.058 -0.975 6.647 1.00 64.24 C ATOM 660 O ARG X 471 15.536 -0.505 7.659 1.00 23.30 O ATOM 661 CB ARG X 471 18.533 -0.827 6.313 1.00 3.34 C ATOM 662 CG ARG X 471 19.904 -1.399 6.633 1.00 74.42 C ATOM 663 CD ARG X 471 20.987 -0.761 5.777 1.00 11.42 C ATOM 664 NE ARG X 471 22.304 -0.857 6.400 1.00 42.13 N ATOM 665 CZ ARG X 471 22.658 -0.170 7.481 1.00 73.44 C ATOM 666 NH1 ARG X 471 21.796 0.658 8.055 1.00 54.24 N ATOM 667 NH2 ARG X 471 23.875 -0.311 7.990 1.00 13.40 N ATOM 0 H ARG X 471 17.992 -2.907 5.101 1.00 75.24 H new ATOM 0 HA ARG X 471 17.527 -2.058 7.760 1.00 11.02 H new ATOM 0 HB2 ARG X 471 18.469 -0.638 5.241 1.00 3.34 H new ATOM 0 HB3 ARG X 471 18.424 0.135 6.813 1.00 3.34 H new ATOM 0 HG2 ARG X 471 20.130 -1.238 7.687 1.00 74.42 H new ATOM 0 HG3 ARG X 471 19.897 -2.477 6.470 1.00 74.42 H new ATOM 0 HD2 ARG X 471 21.011 -1.247 4.801 1.00 11.42 H new ATOM 0 HD3 ARG X 471 20.743 0.287 5.605 1.00 11.42 H new ATOM 0 HE ARG X 471 22.990 -1.486 5.983 1.00 42.13 H new ATOM 0 HH11 ARG X 471 20.859 0.769 7.667 1.00 54.24 H new ATOM 0 HH12 ARG X 471 22.070 1.184 8.885 1.00 54.24 H new ATOM 0 HH21 ARG X 471 24.541 -0.947 7.552 1.00 13.40 H new ATOM 0 HH22 ARG X 471 24.145 0.217 8.820 1.00 13.40 H new ATOM 678 N ALA X 472 15.525 -0.852 5.435 1.00 63.50 N ATOM 679 CA ALA X 472 14.267 -0.148 5.222 1.00 51.02 C ATOM 680 C ALA X 472 13.117 -0.848 5.937 1.00 14.44 C ATOM 681 O ALA X 472 12.273 -0.200 6.557 1.00 62.31 O ATOM 682 CB ALA X 472 13.973 -0.033 3.734 1.00 12.21 C ATOM 0 H ALA X 472 15.945 -1.231 4.586 1.00 63.50 H new ATOM 0 HA ALA X 472 14.365 0.853 5.641 1.00 51.02 H new ATOM 0 HB1 ALA X 472 13.030 0.495 3.589 1.00 12.21 H new ATOM 0 HB2 ALA X 472 14.777 0.518 3.246 1.00 12.21 H new ATOM 0 HB3 ALA X 472 13.901 -1.030 3.299 1.00 12.21 H new ATOM 688 N ALA X 473 13.089 -2.173 5.847 1.00 33.12 N ATOM 689 CA ALA X 473 12.042 -2.960 6.488 1.00 5.31 C ATOM 690 C ALA X 473 12.084 -2.799 8.004 1.00 1.25 C ATOM 691 O ALA X 473 11.074 -2.481 8.633 1.00 50.13 O ATOM 692 CB ALA X 473 12.178 -4.428 6.107 1.00 61.31 C ATOM 0 H ALA X 473 13.779 -2.724 5.337 1.00 33.12 H new ATOM 0 HA ALA X 473 11.078 -2.592 6.137 1.00 5.31 H new ATOM 0 HB1 ALA X 473 11.390 -5.004 6.592 1.00 61.31 H new ATOM 0 HB2 ALA X 473 12.091 -4.533 5.026 1.00 61.31 H new ATOM 0 HB3 ALA X 473 13.151 -4.799 6.430 1.00 61.31 H new ATOM 698 N LYS X 474 13.258 -3.020 8.586 1.00 62.03 N ATOM 699 CA LYS X 474 13.431 -2.900 10.028 1.00 24.40 C ATOM 700 C LYS X 474 13.145 -1.475 10.492 1.00 54.40 C ATOM 701 O LYS X 474 12.623 -1.261 11.589 1.00 74.45 O ATOM 702 CB LYS X 474 14.854 -3.301 10.427 1.00 34.32 C ATOM 703 CG LYS X 474 15.924 -2.371 9.881 1.00 3.21 C ATOM 704 CD LYS X 474 17.305 -2.753 10.385 1.00 54.32 C ATOM 705 CE LYS X 474 17.656 -2.011 11.666 1.00 20.00 C ATOM 706 NZ LYS X 474 18.985 -2.421 12.198 1.00 3.13 N ATOM 0 H LYS X 474 14.104 -3.283 8.080 1.00 62.03 H new ATOM 0 HA LYS X 474 12.722 -3.571 10.512 1.00 24.40 H new ATOM 0 HB2 LYS X 474 14.925 -3.324 11.514 1.00 34.32 H new ATOM 0 HB3 LYS X 474 15.050 -4.313 10.074 1.00 34.32 H new ATOM 0 HG2 LYS X 474 15.912 -2.401 8.791 1.00 3.21 H new ATOM 0 HG3 LYS X 474 15.700 -1.345 10.174 1.00 3.21 H new ATOM 0 HD2 LYS X 474 17.344 -3.828 10.563 1.00 54.32 H new ATOM 0 HD3 LYS X 474 18.048 -2.530 9.619 1.00 54.32 H new ATOM 0 HE2 LYS X 474 17.656 -0.938 11.476 1.00 20.00 H new ATOM 0 HE3 LYS X 474 16.890 -2.201 12.417 1.00 20.00 H new ATOM 0 HZ1 LYS X 474 19.187 -1.893 13.071 1.00 3.13 H new ATOM 0 HZ2 LYS X 474 18.977 -3.440 12.404 1.00 3.13 H new ATOM 0 HZ3 LYS X 474 19.720 -2.216 11.491 1.00 3.13 H new ATOM 716 N LEU X 475 13.488 -0.503 9.654 1.00 10.44 N ATOM 717 CA LEU X 475 13.266 0.902 9.978 1.00 74.31 C ATOM 718 C LEU X 475 11.779 1.237 9.955 1.00 24.12 C ATOM 719 O LEU X 475 11.246 1.817 10.903 1.00 74.13 O ATOM 720 CB LEU X 475 14.019 1.797 8.994 1.00 52.05 C ATOM 721 CG LEU X 475 14.262 3.238 9.447 1.00 5.43 C ATOM 722 CD1 LEU X 475 15.349 3.886 8.606 1.00 24.51 C ATOM 723 CD2 LEU X 475 12.974 4.045 9.371 1.00 53.02 C ATOM 0 H LEU X 475 13.921 -0.662 8.744 1.00 10.44 H new ATOM 0 HA LEU X 475 13.644 1.082 10.984 1.00 74.31 H new ATOM 0 HB2 LEU X 475 14.984 1.337 8.781 1.00 52.05 H new ATOM 0 HB3 LEU X 475 13.463 1.821 8.057 1.00 52.05 H new ATOM 0 HG LEU X 475 14.596 3.221 10.484 1.00 5.43 H new ATOM 0 HD11 LEU X 475 15.508 4.910 8.943 1.00 24.51 H new ATOM 0 HD12 LEU X 475 16.276 3.322 8.711 1.00 24.51 H new ATOM 0 HD13 LEU X 475 15.045 3.891 7.559 1.00 24.51 H new ATOM 0 HD21 LEU X 475 13.165 5.067 9.697 1.00 53.02 H new ATOM 0 HD22 LEU X 475 12.610 4.054 8.344 1.00 53.02 H new ATOM 0 HD23 LEU X 475 12.223 3.593 10.018 1.00 53.02 H new ATOM 734 N LEU X 476 11.111 0.869 8.866 1.00 14.12 N ATOM 735 CA LEU X 476 9.684 1.129 8.719 1.00 2.33 C ATOM 736 C LEU X 476 8.877 0.329 9.737 1.00 41.31 C ATOM 737 O LEU X 476 7.784 0.732 10.133 1.00 65.41 O ATOM 738 CB LEU X 476 9.225 0.783 7.302 1.00 21.22 C ATOM 739 CG LEU X 476 9.650 1.756 6.202 1.00 11.11 C ATOM 740 CD1 LEU X 476 9.682 1.056 4.853 1.00 15.24 C ATOM 741 CD2 LEU X 476 8.714 2.955 6.162 1.00 71.10 C ATOM 0 H LEU X 476 11.536 0.390 8.072 1.00 14.12 H new ATOM 0 HA LEU X 476 9.513 2.190 8.900 1.00 2.33 H new ATOM 0 HB2 LEU X 476 9.605 -0.207 7.050 1.00 21.22 H new ATOM 0 HB3 LEU X 476 8.137 0.717 7.300 1.00 21.22 H new ATOM 0 HG LEU X 476 10.656 2.112 6.426 1.00 11.11 H new ATOM 0 HD11 LEU X 476 9.987 1.764 4.083 1.00 15.24 H new ATOM 0 HD12 LEU X 476 10.393 0.230 4.888 1.00 15.24 H new ATOM 0 HD13 LEU X 476 8.690 0.671 4.619 1.00 15.24 H new ATOM 0 HD21 LEU X 476 9.031 3.638 5.374 1.00 71.10 H new ATOM 0 HD22 LEU X 476 7.697 2.616 5.962 1.00 71.10 H new ATOM 0 HD23 LEU X 476 8.742 3.471 7.122 1.00 71.10 H new ATOM 752 N GLY X 477 9.425 -0.807 10.159 1.00 45.23 N ATOM 753 CA GLY X 477 8.744 -1.645 11.128 1.00 22.13 C ATOM 754 C GLY X 477 8.062 -2.836 10.487 1.00 61.31 C ATOM 755 O GLY X 477 7.210 -3.478 11.102 1.00 35.21 O ATOM 0 H GLY X 477 10.329 -1.162 9.847 1.00 45.23 H new ATOM 0 HA2 GLY X 477 9.463 -1.997 11.868 1.00 22.13 H new ATOM 0 HA3 GLY X 477 8.003 -1.050 11.661 1.00 22.13 H new ATOM 759 N TYR X 478 8.436 -3.133 9.247 1.00 41.35 N ATOM 760 CA TYR X 478 7.851 -4.254 8.520 1.00 51.13 C ATOM 761 C TYR X 478 8.887 -5.347 8.280 1.00 65.31 C ATOM 762 O TYR X 478 10.093 -5.106 8.359 1.00 40.51 O ATOM 763 CB TYR X 478 7.276 -3.779 7.185 1.00 71.43 C ATOM 764 CG TYR X 478 6.462 -2.509 7.294 1.00 72.21 C ATOM 765 CD1 TYR X 478 5.571 -2.318 8.342 1.00 41.20 C ATOM 766 CD2 TYR X 478 6.587 -1.499 6.348 1.00 30.21 C ATOM 767 CE1 TYR X 478 4.825 -1.160 8.445 1.00 15.11 C ATOM 768 CE2 TYR X 478 5.846 -0.336 6.443 1.00 51.13 C ATOM 769 CZ TYR X 478 4.967 -0.172 7.494 1.00 63.32 C ATOM 770 OH TYR X 478 4.227 0.984 7.593 1.00 43.33 O ATOM 0 H TYR X 478 9.141 -2.613 8.725 1.00 41.35 H new ATOM 0 HA TYR X 478 7.046 -4.668 9.128 1.00 51.13 H new ATOM 0 HB2 TYR X 478 8.094 -3.617 6.483 1.00 71.43 H new ATOM 0 HB3 TYR X 478 6.650 -4.567 6.768 1.00 71.43 H new ATOM 0 HD1 TYR X 478 5.459 -3.089 9.090 1.00 41.20 H new ATOM 0 HD2 TYR X 478 7.275 -1.625 5.525 1.00 30.21 H new ATOM 0 HE1 TYR X 478 4.135 -1.029 9.265 1.00 15.11 H new ATOM 0 HE2 TYR X 478 5.954 0.440 5.699 1.00 51.13 H new ATOM 0 HH TYR X 478 4.446 1.578 6.845 1.00 43.33 H new ATOM 779 N THR X 479 8.410 -6.553 7.985 1.00 31.11 N ATOM 780 CA THR X 479 9.292 -7.685 7.733 1.00 32.34 C ATOM 781 C THR X 479 9.669 -7.771 6.259 1.00 71.23 C ATOM 782 O THR X 479 9.039 -7.140 5.409 1.00 3.54 O ATOM 783 CB THR X 479 8.641 -9.012 8.165 1.00 31.32 C ATOM 784 OG1 THR X 479 9.531 -10.102 7.902 1.00 41.35 O ATOM 785 CG2 THR X 479 7.328 -9.234 7.428 1.00 33.32 C ATOM 0 H THR X 479 7.416 -6.770 7.915 1.00 31.11 H new ATOM 0 HA THR X 479 10.192 -7.522 8.325 1.00 32.34 H new ATOM 0 HB THR X 479 8.436 -8.961 9.234 1.00 31.32 H new ATOM 0 HG1 THR X 479 9.111 -10.942 8.181 1.00 41.35 H new ATOM 0 HG21 THR X 479 6.886 -10.177 7.749 1.00 33.32 H new ATOM 0 HG22 THR X 479 6.642 -8.417 7.652 1.00 33.32 H new ATOM 0 HG23 THR X 479 7.514 -9.267 6.355 1.00 33.32 H new ATOM 793 N LEU X 480 10.698 -8.557 5.961 1.00 51.22 N ATOM 794 CA LEU X 480 11.158 -8.727 4.587 1.00 73.24 C ATOM 795 C LEU X 480 9.997 -9.084 3.665 1.00 73.11 C ATOM 796 O LEU X 480 9.953 -8.656 2.511 1.00 12.40 O ATOM 797 CB LEU X 480 12.232 -9.813 4.519 1.00 54.35 C ATOM 798 CG LEU X 480 12.865 -10.046 3.146 1.00 42.31 C ATOM 799 CD1 LEU X 480 14.289 -10.561 3.296 1.00 10.34 C ATOM 800 CD2 LEU X 480 12.027 -11.019 2.331 1.00 24.30 C ATOM 0 H LEU X 480 11.229 -9.086 6.652 1.00 51.22 H new ATOM 0 HA LEU X 480 11.585 -7.782 4.253 1.00 73.24 H new ATOM 0 HB2 LEU X 480 13.024 -9.558 5.223 1.00 54.35 H new ATOM 0 HB3 LEU X 480 11.794 -10.751 4.859 1.00 54.35 H new ATOM 0 HG LEU X 480 12.898 -9.094 2.616 1.00 42.31 H new ATOM 0 HD11 LEU X 480 14.724 -10.721 2.309 1.00 10.34 H new ATOM 0 HD12 LEU X 480 14.885 -9.829 3.841 1.00 10.34 H new ATOM 0 HD13 LEU X 480 14.279 -11.502 3.845 1.00 10.34 H new ATOM 0 HD21 LEU X 480 12.492 -11.173 1.357 1.00 24.30 H new ATOM 0 HD22 LEU X 480 11.962 -11.972 2.857 1.00 24.30 H new ATOM 0 HD23 LEU X 480 11.026 -10.611 2.194 1.00 24.30 H new ATOM 811 N ARG X 481 9.058 -9.869 4.181 1.00 60.01 N ATOM 812 CA ARG X 481 7.896 -10.283 3.404 1.00 5.23 C ATOM 813 C ARG X 481 6.997 -9.090 3.091 1.00 63.40 C ATOM 814 O ARG X 481 6.627 -8.865 1.940 1.00 34.21 O ATOM 815 CB ARG X 481 7.101 -11.349 4.161 1.00 22.32 C ATOM 816 CG ARG X 481 6.252 -12.232 3.260 1.00 15.42 C ATOM 817 CD ARG X 481 7.085 -13.319 2.601 1.00 33.20 C ATOM 818 NE ARG X 481 7.168 -14.521 3.426 1.00 11.02 N ATOM 819 CZ ARG X 481 6.198 -15.426 3.504 1.00 23.35 C ATOM 820 NH1 ARG X 481 5.079 -15.265 2.811 1.00 64.23 N ATOM 821 NH2 ARG X 481 6.346 -16.495 4.276 1.00 54.34 N ATOM 0 H ARG X 481 9.079 -10.231 5.134 1.00 60.01 H new ATOM 0 HA ARG X 481 8.252 -10.705 2.464 1.00 5.23 H new ATOM 0 HB2 ARG X 481 7.794 -11.977 4.722 1.00 22.32 H new ATOM 0 HB3 ARG X 481 6.454 -10.859 4.889 1.00 22.32 H new ATOM 0 HG2 ARG X 481 5.453 -12.688 3.844 1.00 15.42 H new ATOM 0 HG3 ARG X 481 5.777 -11.621 2.493 1.00 15.42 H new ATOM 0 HD2 ARG X 481 6.651 -13.572 1.634 1.00 33.20 H new ATOM 0 HD3 ARG X 481 8.089 -12.940 2.410 1.00 33.20 H new ATOM 0 HE ARG X 481 8.016 -14.674 3.972 1.00 11.02 H new ATOM 0 HH11 ARG X 481 4.961 -14.445 2.216 1.00 64.23 H new ATOM 0 HH12 ARG X 481 4.336 -15.961 2.873 1.00 64.23 H new ATOM 0 HH21 ARG X 481 7.205 -16.623 4.811 1.00 54.34 H new ATOM 0 HH22 ARG X 481 5.601 -17.189 4.335 1.00 54.34 H new ATOM 832 N GLN X 482 6.651 -8.331 4.126 1.00 43.45 N ATOM 833 CA GLN X 482 5.795 -7.162 3.962 1.00 74.43 C ATOM 834 C GLN X 482 6.436 -6.146 3.023 1.00 15.22 C ATOM 835 O GLN X 482 5.837 -5.742 2.026 1.00 24.12 O ATOM 836 CB GLN X 482 5.514 -6.515 5.319 1.00 61.30 C ATOM 837 CG GLN X 482 4.567 -7.322 6.193 1.00 11.44 C ATOM 838 CD GLN X 482 3.300 -7.725 5.465 1.00 11.30 C ATOM 839 OE1 GLN X 482 2.516 -6.874 5.043 1.00 73.12 O ATOM 840 NE2 GLN X 482 3.094 -9.028 5.313 1.00 62.51 N ATOM 0 H GLN X 482 6.950 -8.504 5.086 1.00 43.45 H new ATOM 0 HA GLN X 482 4.853 -7.491 3.523 1.00 74.43 H new ATOM 0 HB2 GLN X 482 6.457 -6.378 5.849 1.00 61.30 H new ATOM 0 HB3 GLN X 482 5.091 -5.523 5.159 1.00 61.30 H new ATOM 0 HG2 GLN X 482 5.079 -8.217 6.546 1.00 11.44 H new ATOM 0 HG3 GLN X 482 4.304 -6.737 7.074 1.00 11.44 H new ATOM 0 HE21 GLN X 482 3.771 -9.697 5.679 1.00 62.51 H new ATOM 0 HE22 GLN X 482 2.259 -9.359 4.830 1.00 62.51 H new ATOM 847 N LEU X 483 7.655 -5.734 3.350 1.00 30.43 N ATOM 848 CA LEU X 483 8.379 -4.763 2.536 1.00 23.25 C ATOM 849 C LEU X 483 8.457 -5.220 1.082 1.00 43.34 C ATOM 850 O LEU X 483 8.105 -4.477 0.167 1.00 12.42 O ATOM 851 CB LEU X 483 9.788 -4.549 3.092 1.00 32.11 C ATOM 852 CG LEU X 483 10.521 -3.300 2.604 1.00 53.13 C ATOM 853 CD1 LEU X 483 10.371 -2.166 3.606 1.00 33.51 C ATOM 854 CD2 LEU X 483 11.991 -3.606 2.358 1.00 65.25 C ATOM 0 H LEU X 483 8.164 -6.057 4.173 1.00 30.43 H new ATOM 0 HA LEU X 483 7.835 -3.819 2.572 1.00 23.25 H new ATOM 0 HB2 LEU X 483 9.725 -4.507 4.179 1.00 32.11 H new ATOM 0 HB3 LEU X 483 10.392 -5.421 2.841 1.00 32.11 H new ATOM 0 HG LEU X 483 10.073 -2.985 1.661 1.00 53.13 H new ATOM 0 HD11 LEU X 483 10.900 -1.286 3.241 1.00 33.51 H new ATOM 0 HD12 LEU X 483 9.315 -1.929 3.732 1.00 33.51 H new ATOM 0 HD13 LEU X 483 10.791 -2.470 4.565 1.00 33.51 H new ATOM 0 HD21 LEU X 483 12.497 -2.705 2.011 1.00 65.25 H new ATOM 0 HD22 LEU X 483 12.452 -3.947 3.285 1.00 65.25 H new ATOM 0 HD23 LEU X 483 12.079 -4.386 1.601 1.00 65.25 H new ATOM 865 N ASP X 484 8.919 -6.449 0.880 1.00 4.40 N ATOM 866 CA ASP X 484 9.041 -7.008 -0.462 1.00 74.33 C ATOM 867 C ASP X 484 7.717 -6.910 -1.214 1.00 23.13 C ATOM 868 O ASP X 484 7.682 -6.517 -2.380 1.00 2.41 O ATOM 869 CB ASP X 484 9.494 -8.468 -0.390 1.00 53.22 C ATOM 870 CG ASP X 484 9.670 -9.087 -1.762 1.00 43.05 C ATOM 871 OD1 ASP X 484 10.134 -8.377 -2.678 1.00 13.14 O ATOM 872 OD2 ASP X 484 9.343 -10.282 -1.920 1.00 12.45 O ATOM 0 H ASP X 484 9.215 -7.077 1.627 1.00 4.40 H new ATOM 0 HA ASP X 484 9.789 -6.429 -1.003 1.00 74.33 H new ATOM 0 HB2 ASP X 484 10.436 -8.527 0.156 1.00 53.22 H new ATOM 0 HB3 ASP X 484 8.762 -9.045 0.175 1.00 53.22 H new ATOM 876 N TYR X 485 6.632 -7.270 -0.539 1.00 62.24 N ATOM 877 CA TYR X 485 5.306 -7.226 -1.143 1.00 54.52 C ATOM 878 C TYR X 485 4.962 -5.811 -1.600 1.00 35.33 C ATOM 879 O TYR X 485 4.319 -5.619 -2.633 1.00 43.32 O ATOM 880 CB TYR X 485 4.253 -7.724 -0.152 1.00 42.42 C ATOM 881 CG TYR X 485 3.044 -8.345 -0.815 1.00 62.23 C ATOM 882 CD1 TYR X 485 3.146 -9.545 -1.506 1.00 11.33 C ATOM 883 CD2 TYR X 485 1.798 -7.732 -0.747 1.00 34.51 C ATOM 884 CE1 TYR X 485 2.044 -10.117 -2.113 1.00 52.30 C ATOM 885 CE2 TYR X 485 0.691 -8.297 -1.349 1.00 35.54 C ATOM 886 CZ TYR X 485 0.819 -9.488 -2.031 1.00 72.11 C ATOM 887 OH TYR X 485 -0.281 -10.055 -2.634 1.00 32.54 O ATOM 0 H TYR X 485 6.644 -7.596 0.427 1.00 62.24 H new ATOM 0 HA TYR X 485 5.311 -7.879 -2.015 1.00 54.52 H new ATOM 0 HB2 TYR X 485 4.710 -8.458 0.512 1.00 42.42 H new ATOM 0 HB3 TYR X 485 3.928 -6.890 0.470 1.00 42.42 H new ATOM 0 HD1 TYR X 485 4.104 -10.040 -1.570 1.00 11.33 H new ATOM 0 HD2 TYR X 485 1.694 -6.798 -0.214 1.00 34.51 H new ATOM 0 HE1 TYR X 485 2.141 -11.050 -2.648 1.00 52.30 H new ATOM 0 HE2 TYR X 485 -0.270 -7.808 -1.286 1.00 35.54 H new ATOM 0 HH TYR X 485 -1.066 -9.488 -2.482 1.00 32.54 H new ATOM 896 N ARG X 486 5.396 -4.825 -0.823 1.00 30.20 N ATOM 897 CA ARG X 486 5.135 -3.427 -1.146 1.00 23.23 C ATOM 898 C ARG X 486 5.974 -2.979 -2.339 1.00 23.24 C ATOM 899 O ARG X 486 5.506 -2.222 -3.191 1.00 73.10 O ATOM 900 CB ARG X 486 5.433 -2.537 0.063 1.00 32.34 C ATOM 901 CG ARG X 486 4.233 -2.325 0.971 1.00 43.42 C ATOM 902 CD ARG X 486 4.178 -3.368 2.076 1.00 11.40 C ATOM 903 NE ARG X 486 3.074 -3.129 3.001 1.00 15.11 N ATOM 904 CZ ARG X 486 1.811 -3.446 2.735 1.00 21.53 C ATOM 905 NH1 ARG X 486 1.496 -4.013 1.578 1.00 34.32 N ATOM 906 NH2 ARG X 486 0.861 -3.197 3.627 1.00 1.14 N ATOM 0 H ARG X 486 5.930 -4.968 0.034 1.00 30.20 H new ATOM 0 HA ARG X 486 4.081 -3.332 -1.408 1.00 23.23 H new ATOM 0 HB2 ARG X 486 6.242 -2.983 0.642 1.00 32.34 H new ATOM 0 HB3 ARG X 486 5.789 -1.568 -0.288 1.00 32.34 H new ATOM 0 HG2 ARG X 486 4.280 -1.329 1.412 1.00 43.42 H new ATOM 0 HG3 ARG X 486 3.317 -2.370 0.382 1.00 43.42 H new ATOM 0 HD2 ARG X 486 4.072 -4.359 1.634 1.00 11.40 H new ATOM 0 HD3 ARG X 486 5.119 -3.363 2.626 1.00 11.40 H new ATOM 0 HE ARG X 486 3.283 -2.695 3.900 1.00 15.11 H new ATOM 0 HH11 ARG X 486 2.224 -4.207 0.890 1.00 34.32 H new ATOM 0 HH12 ARG X 486 0.526 -4.255 1.376 1.00 34.32 H new ATOM 0 HH21 ARG X 486 1.100 -2.762 4.518 1.00 1.14 H new ATOM 0 HH22 ARG X 486 -0.108 -3.441 3.422 1.00 1.14 H new ATOM 917 N ILE X 487 7.215 -3.449 -2.394 1.00 12.05 N ATOM 918 CA ILE X 487 8.119 -3.098 -3.482 1.00 10.12 C ATOM 919 C ILE X 487 7.598 -3.617 -4.819 1.00 62.30 C ATOM 920 O ILE X 487 7.664 -2.923 -5.834 1.00 15.43 O ATOM 921 CB ILE X 487 9.533 -3.658 -3.243 1.00 50.20 C ATOM 922 CG1 ILE X 487 10.137 -3.055 -1.974 1.00 20.13 C ATOM 923 CG2 ILE X 487 10.424 -3.378 -4.445 1.00 21.32 C ATOM 924 CD1 ILE X 487 10.168 -1.542 -1.979 1.00 35.13 C ATOM 0 H ILE X 487 7.618 -4.075 -1.697 1.00 12.05 H new ATOM 0 HA ILE X 487 8.169 -2.010 -3.511 1.00 10.12 H new ATOM 0 HB ILE X 487 9.462 -4.738 -3.111 1.00 50.20 H new ATOM 0 HG12 ILE X 487 9.564 -3.396 -1.111 1.00 20.13 H new ATOM 0 HG13 ILE X 487 11.153 -3.431 -1.851 1.00 20.13 H new ATOM 0 HG21 ILE X 487 11.420 -3.780 -4.261 1.00 21.32 H new ATOM 0 HG22 ILE X 487 10.000 -3.851 -5.331 1.00 21.32 H new ATOM 0 HG23 ILE X 487 10.491 -2.302 -4.606 1.00 21.32 H new ATOM 0 HD11 ILE X 487 10.609 -1.184 -1.049 1.00 35.13 H new ATOM 0 HD12 ILE X 487 10.765 -1.193 -2.821 1.00 35.13 H new ATOM 0 HD13 ILE X 487 9.152 -1.158 -2.071 1.00 35.13 H new ATOM 935 N LYS X 488 7.079 -4.839 -4.809 1.00 1.41 N ATOM 936 CA LYS X 488 6.542 -5.451 -6.020 1.00 43.53 C ATOM 937 C LYS X 488 5.207 -4.820 -6.404 1.00 53.44 C ATOM 938 O LYS X 488 4.934 -4.587 -7.581 1.00 72.22 O ATOM 939 CB LYS X 488 6.367 -6.958 -5.819 1.00 2.51 C ATOM 940 CG LYS X 488 5.470 -7.316 -4.647 1.00 3.34 C ATOM 941 CD LYS X 488 5.370 -8.820 -4.460 1.00 3.43 C ATOM 942 CE LYS X 488 4.690 -9.486 -5.646 1.00 41.43 C ATOM 943 NZ LYS X 488 5.674 -9.915 -6.680 1.00 22.33 N ATOM 0 H LYS X 488 7.018 -5.426 -3.977 1.00 1.41 H new ATOM 0 HA LYS X 488 7.251 -5.278 -6.830 1.00 43.53 H new ATOM 0 HB2 LYS X 488 5.952 -7.391 -6.729 1.00 2.51 H new ATOM 0 HB3 LYS X 488 7.346 -7.412 -5.668 1.00 2.51 H new ATOM 0 HG2 LYS X 488 5.860 -6.861 -3.737 1.00 3.34 H new ATOM 0 HG3 LYS X 488 4.475 -6.902 -4.810 1.00 3.34 H new ATOM 0 HD2 LYS X 488 6.368 -9.238 -4.330 1.00 3.43 H new ATOM 0 HD3 LYS X 488 4.812 -9.038 -3.550 1.00 3.43 H new ATOM 0 HE2 LYS X 488 4.124 -10.352 -5.301 1.00 41.43 H new ATOM 0 HE3 LYS X 488 3.975 -8.794 -6.090 1.00 41.43 H new ATOM 0 HZ1 LYS X 488 5.405 -9.515 -7.602 1.00 22.33 H new ATOM 0 HZ2 LYS X 488 6.622 -9.576 -6.419 1.00 22.33 H new ATOM 0 HZ3 LYS X 488 5.682 -10.953 -6.742 1.00 22.33 H new ATOM 953 N LYS X 489 4.379 -4.545 -5.401 1.00 24.34 N ATOM 954 CA LYS X 489 3.073 -3.939 -5.633 1.00 21.32 C ATOM 955 C LYS X 489 3.220 -2.502 -6.125 1.00 63.33 C ATOM 956 O LYS X 489 2.533 -2.082 -7.056 1.00 53.33 O ATOM 957 CB LYS X 489 2.240 -3.966 -4.348 1.00 54.52 C ATOM 958 CG LYS X 489 1.226 -5.095 -4.306 1.00 54.51 C ATOM 959 CD LYS X 489 1.899 -6.454 -4.397 1.00 14.12 C ATOM 960 CE LYS X 489 0.882 -7.568 -4.594 1.00 62.31 C ATOM 961 NZ LYS X 489 0.242 -7.502 -5.937 1.00 3.10 N ATOM 0 H LYS X 489 4.589 -4.732 -4.421 1.00 24.34 H new ATOM 0 HA LYS X 489 2.563 -4.518 -6.403 1.00 21.32 H new ATOM 0 HB2 LYS X 489 2.909 -4.058 -3.493 1.00 54.52 H new ATOM 0 HB3 LYS X 489 1.717 -3.015 -4.243 1.00 54.52 H new ATOM 0 HG2 LYS X 489 0.651 -5.034 -3.382 1.00 54.51 H new ATOM 0 HG3 LYS X 489 0.520 -4.982 -5.129 1.00 54.51 H new ATOM 0 HD2 LYS X 489 2.607 -6.456 -5.226 1.00 14.12 H new ATOM 0 HD3 LYS X 489 2.472 -6.639 -3.488 1.00 14.12 H new ATOM 0 HE2 LYS X 489 1.373 -8.534 -4.472 1.00 62.31 H new ATOM 0 HE3 LYS X 489 0.115 -7.501 -3.822 1.00 62.31 H new ATOM 0 HZ1 LYS X 489 -0.230 -8.406 -6.142 1.00 3.10 H new ATOM 0 HZ2 LYS X 489 -0.460 -6.735 -5.950 1.00 3.10 H new ATOM 0 HZ3 LYS X 489 0.968 -7.319 -6.659 1.00 3.10 H new ATOM 971 N TYR X 490 4.120 -1.756 -5.496 1.00 63.10 N ATOM 972 CA TYR X 490 4.356 -0.366 -5.870 1.00 65.13 C ATOM 973 C TYR X 490 5.411 -0.269 -6.969 1.00 43.30 C ATOM 974 O TYR X 490 5.714 0.817 -7.460 1.00 45.35 O ATOM 975 CB TYR X 490 4.798 0.445 -4.651 1.00 31.24 C ATOM 976 CG TYR X 490 3.754 0.515 -3.560 1.00 70.45 C ATOM 977 CD1 TYR X 490 2.478 1.001 -3.820 1.00 32.02 C ATOM 978 CD2 TYR X 490 4.042 0.093 -2.267 1.00 30.25 C ATOM 979 CE1 TYR X 490 1.522 1.067 -2.827 1.00 71.23 C ATOM 980 CE2 TYR X 490 3.091 0.154 -1.267 1.00 30.22 C ATOM 981 CZ TYR X 490 1.832 0.642 -1.551 1.00 51.31 C ATOM 982 OH TYR X 490 0.881 0.705 -0.559 1.00 54.23 O ATOM 0 H TYR X 490 4.698 -2.090 -4.725 1.00 63.10 H new ATOM 0 HA TYR X 490 3.421 0.044 -6.251 1.00 65.13 H new ATOM 0 HB2 TYR X 490 5.709 0.006 -4.243 1.00 31.24 H new ATOM 0 HB3 TYR X 490 5.047 1.457 -4.969 1.00 31.24 H new ATOM 0 HD1 TYR X 490 2.230 1.333 -4.817 1.00 32.02 H new ATOM 0 HD2 TYR X 490 5.026 -0.289 -2.040 1.00 30.25 H new ATOM 0 HE1 TYR X 490 0.536 1.449 -3.047 1.00 71.23 H new ATOM 0 HE2 TYR X 490 3.332 -0.179 -0.268 1.00 30.22 H new ATOM 0 HH TYR X 490 0.958 -0.083 0.018 1.00 54.23 H new ATOM 991 N GLY X 491 5.966 -1.415 -7.349 1.00 12.33 N ATOM 992 CA GLY X 491 6.981 -1.440 -8.387 1.00 73.13 C ATOM 993 C GLY X 491 8.111 -0.466 -8.115 1.00 70.25 C ATOM 994 O GLY X 491 8.555 0.245 -9.017 1.00 25.21 O ATOM 0 H GLY X 491 5.731 -2.327 -6.957 1.00 12.33 H new ATOM 0 HA2 GLY X 491 7.386 -2.448 -8.471 1.00 73.13 H new ATOM 0 HA3 GLY X 491 6.522 -1.201 -9.346 1.00 73.13 H new ATOM 998 N ILE X 492 8.575 -0.433 -6.871 1.00 33.34 N ATOM 999 CA ILE X 492 9.660 0.460 -6.484 1.00 12.35 C ATOM 1000 C ILE X 492 11.010 -0.086 -6.935 1.00 73.33 C ATOM 1001 O ILE X 492 11.181 -1.295 -7.086 1.00 45.43 O ATOM 1002 CB ILE X 492 9.691 0.682 -4.960 1.00 22.54 C ATOM 1003 CG1 ILE X 492 8.277 0.925 -4.430 1.00 0.13 C ATOM 1004 CG2 ILE X 492 10.602 1.849 -4.613 1.00 33.43 C ATOM 1005 CD1 ILE X 492 8.213 1.068 -2.924 1.00 21.21 C ATOM 0 H ILE X 492 8.217 -1.014 -6.113 1.00 33.34 H new ATOM 0 HA ILE X 492 9.474 1.414 -6.978 1.00 12.35 H new ATOM 0 HB ILE X 492 10.087 -0.215 -4.484 1.00 22.54 H new ATOM 0 HG12 ILE X 492 7.875 1.828 -4.890 1.00 0.13 H new ATOM 0 HG13 ILE X 492 7.636 0.099 -4.736 1.00 0.13 H new ATOM 0 HG21 ILE X 492 10.613 1.993 -3.533 1.00 33.43 H new ATOM 0 HG22 ILE X 492 11.613 1.638 -4.961 1.00 33.43 H new ATOM 0 HG23 ILE X 492 10.234 2.754 -5.096 1.00 33.43 H new ATOM 0 HD11 ILE X 492 7.181 1.238 -2.618 1.00 21.21 H new ATOM 0 HD12 ILE X 492 8.585 0.156 -2.456 1.00 21.21 H new ATOM 0 HD13 ILE X 492 8.828 1.912 -2.612 1.00 21.21 H new ATOM 1016 N GLU X 493 11.966 0.813 -7.147 1.00 41.10 N ATOM 1017 CA GLU X 493 13.302 0.420 -7.579 1.00 52.04 C ATOM 1018 C GLU X 493 14.281 0.444 -6.409 1.00 43.33 C ATOM 1019 O GLU X 493 13.973 0.964 -5.336 1.00 63.45 O ATOM 1020 CB GLU X 493 13.795 1.348 -8.691 1.00 63.11 C ATOM 1021 CG GLU X 493 14.105 2.757 -8.215 1.00 11.52 C ATOM 1022 CD GLU X 493 14.730 3.615 -9.299 1.00 74.15 C ATOM 1023 OE1 GLU X 493 14.206 3.610 -10.433 1.00 62.13 O ATOM 1024 OE2 GLU X 493 15.740 4.291 -9.014 1.00 70.23 O ATOM 0 H GLU X 493 11.840 1.818 -7.027 1.00 41.10 H new ATOM 0 HA GLU X 493 13.248 -0.599 -7.963 1.00 52.04 H new ATOM 0 HB2 GLU X 493 14.691 0.920 -9.139 1.00 63.11 H new ATOM 0 HB3 GLU X 493 13.039 1.396 -9.474 1.00 63.11 H new ATOM 0 HG2 GLU X 493 13.186 3.229 -7.867 1.00 11.52 H new ATOM 0 HG3 GLU X 493 14.781 2.708 -7.361 1.00 11.52 H new