USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 446 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: A 73 SER OG : rot -125:sc= 0.609 USER MOD Set 1.2: A 75 THR OG1 : rot 25:sc= 0.194 USER MOD Set 2.1: A 37 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 39 THR OG1 : rot 27:sc= 0.0259 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -163:sc= -0.0653 (180deg=-0.38) USER MOD Single : A 31 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -170:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -2.58! C(o=-2.6!,f=-5!) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -136:sc= 0.0517 (180deg=-0.245) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl -121:sc= -1.01 (180deg=-2.27) USER MOD Single : A 72 LYS NZ :NH3+ 164:sc= -0.0475 (180deg=-0.334) USER MOD Single : A 78 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 349 N LEU A 25 3.043 -8.643 0.285 1.00 0.00 N ATOM 350 CA LEU A 25 2.915 -9.279 -1.029 1.00 0.00 C ATOM 351 C LEU A 25 2.350 -10.697 -0.951 1.00 0.00 C ATOM 352 O LEU A 25 1.951 -11.260 -1.970 1.00 0.00 O ATOM 353 CB LEU A 25 4.269 -9.301 -1.745 1.00 0.00 C ATOM 354 CG LEU A 25 4.648 -8.009 -2.476 1.00 0.00 C ATOM 355 CD1 LEU A 25 3.678 -7.739 -3.614 1.00 0.00 C ATOM 356 CD2 LEU A 25 4.683 -6.832 -1.513 1.00 0.00 C ATOM 0 HA LEU A 25 2.204 -8.679 -1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.044 -9.525 -1.012 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.266 -10.119 -2.466 1.00 0.00 H new ATOM 0 HG LEU A 25 5.647 -8.134 -2.894 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.961 -6.818 -4.123 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.707 -8.568 -4.321 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.669 -7.637 -3.215 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.954 -5.926 -2.055 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.700 -6.703 -1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.420 -7.022 -0.733 1.00 0.00 H new ATOM 368 N LYS A 26 2.318 -11.277 0.243 1.00 0.00 N ATOM 369 CA LYS A 26 1.799 -12.629 0.402 1.00 0.00 C ATOM 370 C LYS A 26 0.298 -12.634 0.689 1.00 0.00 C ATOM 371 O LYS A 26 -0.500 -13.061 -0.144 1.00 0.00 O ATOM 372 CB LYS A 26 2.534 -13.331 1.542 1.00 0.00 C ATOM 373 CG LYS A 26 2.078 -14.764 1.774 1.00 0.00 C ATOM 374 CD LYS A 26 2.788 -15.398 2.961 1.00 0.00 C ATOM 375 CE LYS A 26 2.426 -14.708 4.268 1.00 0.00 C ATOM 376 NZ LYS A 26 3.103 -15.339 5.435 1.00 0.00 N ATOM 0 H LYS A 26 2.641 -10.838 1.105 1.00 0.00 H new ATOM 0 HA LYS A 26 1.964 -13.158 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 26 3.603 -13.329 1.329 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.391 -12.761 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.001 -14.780 1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 26 2.268 -15.355 0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.524 -16.454 3.022 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.866 -15.348 2.809 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.704 -13.656 4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.346 -14.745 4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.830 -14.840 6.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.818 -16.337 5.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.134 -15.281 5.311 1.00 0.00 H new ATOM 390 N GLU A 27 -0.080 -12.174 1.878 1.00 0.00 N ATOM 391 CA GLU A 27 -1.485 -12.145 2.277 1.00 0.00 C ATOM 392 C GLU A 27 -2.184 -10.828 1.939 1.00 0.00 C ATOM 393 O GLU A 27 -3.101 -10.789 1.120 1.00 0.00 O ATOM 394 CB GLU A 27 -1.617 -12.433 3.775 1.00 0.00 C ATOM 395 CG GLU A 27 -0.652 -11.647 4.649 1.00 0.00 C ATOM 396 CD GLU A 27 -0.832 -11.938 6.125 1.00 0.00 C ATOM 397 OE1 GLU A 27 -0.670 -13.111 6.523 1.00 0.00 O ATOM 398 OE2 GLU A 27 -1.134 -10.993 6.884 1.00 0.00 O ATOM 0 H GLU A 27 0.566 -11.816 2.582 1.00 0.00 H new ATOM 0 HA GLU A 27 -1.984 -12.924 1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -2.637 -12.210 4.088 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.458 -13.498 3.944 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.371 -11.884 4.358 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.794 -10.581 4.473 1.00 0.00 H new ATOM 405 N LEU A 28 -1.767 -9.767 2.621 1.00 0.00 N ATOM 406 CA LEU A 28 -2.358 -8.442 2.464 1.00 0.00 C ATOM 407 C LEU A 28 -2.557 -8.037 1.006 1.00 0.00 C ATOM 408 O LEU A 28 -3.604 -7.509 0.650 1.00 0.00 O ATOM 409 CB LEU A 28 -1.490 -7.402 3.172 1.00 0.00 C ATOM 410 CG LEU A 28 -2.031 -5.971 3.140 1.00 0.00 C ATOM 411 CD1 LEU A 28 -3.373 -5.887 3.855 1.00 0.00 C ATOM 412 CD2 LEU A 28 -1.031 -5.015 3.768 1.00 0.00 C ATOM 0 H LEU A 28 -1.007 -9.801 3.301 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.349 -8.486 2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.366 -7.703 4.212 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.499 -7.409 2.718 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.181 -5.682 2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.740 -4.861 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.089 -6.545 3.363 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.252 -6.194 4.894 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.429 -4.001 3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.852 -5.304 4.804 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.093 -5.053 3.213 1.00 0.00 H new ATOM 424 N PHE A 29 -1.550 -8.251 0.174 1.00 0.00 N ATOM 425 CA PHE A 29 -1.641 -7.858 -1.235 1.00 0.00 C ATOM 426 C PHE A 29 -2.493 -8.812 -2.048 1.00 0.00 C ATOM 427 O PHE A 29 -3.546 -8.435 -2.562 1.00 0.00 O ATOM 428 CB PHE A 29 -0.251 -7.761 -1.856 1.00 0.00 C ATOM 429 CG PHE A 29 0.519 -6.565 -1.395 1.00 0.00 C ATOM 430 CD1 PHE A 29 0.559 -6.226 -0.056 1.00 0.00 C ATOM 431 CD2 PHE A 29 1.198 -5.776 -2.303 1.00 0.00 C ATOM 432 CE1 PHE A 29 1.262 -5.126 0.372 1.00 0.00 C ATOM 433 CE2 PHE A 29 1.905 -4.671 -1.882 1.00 0.00 C ATOM 434 CZ PHE A 29 1.939 -4.343 -0.542 1.00 0.00 C ATOM 0 H PHE A 29 -0.668 -8.689 0.439 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.123 -6.881 -1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.312 -8.663 -1.614 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.347 -7.727 -2.941 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.031 -6.834 0.664 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.174 -6.028 -3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 29 1.285 -4.874 1.422 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.433 -4.061 -2.601 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.493 -3.477 -0.210 1.00 0.00 H new ATOM 444 N LYS A 30 -2.020 -10.039 -2.177 1.00 0.00 N ATOM 445 CA LYS A 30 -2.729 -11.055 -2.948 1.00 0.00 C ATOM 446 C LYS A 30 -4.229 -11.033 -2.656 1.00 0.00 C ATOM 447 O LYS A 30 -5.045 -11.321 -3.532 1.00 0.00 O ATOM 448 CB LYS A 30 -2.156 -12.443 -2.652 1.00 0.00 C ATOM 449 CG LYS A 30 -0.710 -12.613 -3.094 1.00 0.00 C ATOM 450 CD LYS A 30 -0.574 -12.550 -4.608 1.00 0.00 C ATOM 451 CE LYS A 30 -1.281 -13.718 -5.279 1.00 0.00 C ATOM 452 NZ LYS A 30 -0.730 -15.028 -4.834 1.00 0.00 N ATOM 0 H LYS A 30 -1.147 -10.360 -1.759 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.589 -10.828 -4.005 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.224 -12.634 -1.581 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.770 -13.194 -3.150 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.097 -11.834 -2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.329 -13.569 -2.734 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.992 -11.612 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.481 -12.557 -4.880 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.346 -13.676 -5.053 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.181 -13.630 -6.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.019 -15.771 -5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.308 -14.975 -4.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.094 -15.254 -3.886 1.00 0.00 H new ATOM 466 N MET A 31 -4.583 -10.700 -1.418 1.00 0.00 N ATOM 467 CA MET A 31 -5.970 -10.651 -0.997 1.00 0.00 C ATOM 468 C MET A 31 -6.602 -9.266 -1.198 1.00 0.00 C ATOM 469 O MET A 31 -7.787 -9.167 -1.515 1.00 0.00 O ATOM 470 CB MET A 31 -6.056 -11.083 0.469 1.00 0.00 C ATOM 471 CG MET A 31 -7.432 -10.931 1.081 1.00 0.00 C ATOM 472 SD MET A 31 -7.778 -9.236 1.576 1.00 0.00 S ATOM 473 CE MET A 31 -9.498 -9.385 2.018 1.00 0.00 C ATOM 0 H MET A 31 -3.916 -10.458 -0.685 1.00 0.00 H new ATOM 0 HA MET A 31 -6.541 -11.336 -1.624 1.00 0.00 H new ATOM 0 HB2 MET A 31 -5.749 -12.126 0.547 1.00 0.00 H new ATOM 0 HB3 MET A 31 -5.345 -10.497 1.051 1.00 0.00 H new ATOM 0 HG2 MET A 31 -8.184 -11.258 0.363 1.00 0.00 H new ATOM 0 HG3 MET A 31 -7.515 -11.585 1.949 1.00 0.00 H new ATOM 0 HE1 MET A 31 -9.874 -8.417 2.350 1.00 0.00 H new ATOM 0 HE2 MET A 31 -10.069 -9.718 1.151 1.00 0.00 H new ATOM 0 HE3 MET A 31 -9.605 -10.111 2.824 1.00 0.00 H new ATOM 483 N ILE A 32 -5.821 -8.199 -1.011 1.00 0.00 N ATOM 484 CA ILE A 32 -6.340 -6.840 -1.176 1.00 0.00 C ATOM 485 C ILE A 32 -6.059 -6.324 -2.568 1.00 0.00 C ATOM 486 O ILE A 32 -6.973 -6.084 -3.357 1.00 0.00 O ATOM 487 CB ILE A 32 -5.742 -5.854 -0.146 1.00 0.00 C ATOM 488 CG1 ILE A 32 -6.286 -6.141 1.258 1.00 0.00 C ATOM 489 CG2 ILE A 32 -6.029 -4.411 -0.547 1.00 0.00 C ATOM 490 CD1 ILE A 32 -7.779 -5.916 1.394 1.00 0.00 C ATOM 0 H ILE A 32 -4.837 -8.249 -0.748 1.00 0.00 H new ATOM 0 HA ILE A 32 -7.416 -6.899 -1.011 1.00 0.00 H new ATOM 0 HB ILE A 32 -4.661 -5.995 -0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -6.058 -7.174 1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -5.766 -5.507 1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -5.599 -3.735 0.192 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -5.587 -4.210 -1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -7.107 -4.255 -0.598 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.089 -6.140 2.415 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -8.013 -4.877 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -8.310 -6.570 0.702 1.00 0.00 H new ATOM 502 N ASP A 33 -4.775 -6.155 -2.852 1.00 0.00 N ATOM 503 CA ASP A 33 -4.335 -5.666 -4.139 1.00 0.00 C ATOM 504 C ASP A 33 -4.935 -6.512 -5.251 1.00 0.00 C ATOM 505 O ASP A 33 -4.393 -7.556 -5.612 1.00 0.00 O ATOM 506 CB ASP A 33 -2.806 -5.691 -4.209 1.00 0.00 C ATOM 507 CG ASP A 33 -2.258 -4.917 -5.391 1.00 0.00 C ATOM 508 OD1 ASP A 33 -2.610 -3.731 -5.533 1.00 0.00 O ATOM 509 OD2 ASP A 33 -1.462 -5.487 -6.162 1.00 0.00 O ATOM 0 H ASP A 33 -4.018 -6.353 -2.198 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.673 -4.638 -4.267 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.398 -5.275 -3.288 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -2.467 -6.725 -4.269 1.00 0.00 H new ATOM 514 N THR A 34 -6.061 -6.053 -5.791 1.00 0.00 N ATOM 515 CA THR A 34 -6.732 -6.764 -6.869 1.00 0.00 C ATOM 516 C THR A 34 -5.781 -6.900 -8.048 1.00 0.00 C ATOM 517 O THR A 34 -6.042 -7.629 -9.006 1.00 0.00 O ATOM 518 CB THR A 34 -8.003 -6.017 -7.287 1.00 0.00 C ATOM 519 OG1 THR A 34 -8.864 -5.838 -6.177 1.00 0.00 O ATOM 520 CG2 THR A 34 -8.795 -6.726 -8.364 1.00 0.00 C ATOM 0 H THR A 34 -6.525 -5.193 -5.499 1.00 0.00 H new ATOM 0 HA THR A 34 -7.020 -7.757 -6.525 1.00 0.00 H new ATOM 0 HB THR A 34 -7.656 -5.063 -7.684 1.00 0.00 H new ATOM 0 HG1 THR A 34 -9.732 -5.504 -6.487 1.00 0.00 H new ATOM 0 HG21 THR A 34 -9.681 -6.140 -8.610 1.00 0.00 H new ATOM 0 HG22 THR A 34 -8.177 -6.840 -9.255 1.00 0.00 H new ATOM 0 HG23 THR A 34 -9.099 -7.709 -8.005 1.00 0.00 H new ATOM 528 N ASP A 35 -4.665 -6.186 -7.954 1.00 0.00 N ATOM 529 CA ASP A 35 -3.648 -6.203 -8.985 1.00 0.00 C ATOM 530 C ASP A 35 -2.548 -7.200 -8.646 1.00 0.00 C ATOM 531 O ASP A 35 -1.865 -7.698 -9.542 1.00 0.00 O ATOM 532 CB ASP A 35 -3.054 -4.805 -9.151 1.00 0.00 C ATOM 533 CG ASP A 35 -2.340 -4.622 -10.476 1.00 0.00 C ATOM 534 OD1 ASP A 35 -1.529 -5.496 -10.842 1.00 0.00 O ATOM 535 OD2 ASP A 35 -2.584 -3.595 -11.141 1.00 0.00 O ATOM 0 H ASP A 35 -4.445 -5.583 -7.161 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.112 -6.512 -9.922 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.850 -4.065 -9.067 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.354 -4.614 -8.337 1.00 0.00 H new ATOM 540 N ASN A 36 -2.371 -7.495 -7.352 1.00 0.00 N ATOM 541 CA ASN A 36 -1.338 -8.432 -6.932 1.00 0.00 C ATOM 542 C ASN A 36 0.007 -8.071 -7.567 1.00 0.00 C ATOM 543 O ASN A 36 0.898 -8.914 -7.668 1.00 0.00 O ATOM 544 CB ASN A 36 -1.725 -9.858 -7.322 1.00 0.00 C ATOM 545 CG ASN A 36 -3.129 -10.220 -6.880 1.00 0.00 C ATOM 546 OD1 ASN A 36 -3.451 -10.173 -5.694 1.00 0.00 O ATOM 547 ND2 ASN A 36 -3.976 -10.584 -7.837 1.00 0.00 N ATOM 0 H ASN A 36 -2.925 -7.101 -6.591 1.00 0.00 H new ATOM 0 HA ASN A 36 -1.243 -8.371 -5.848 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.648 -9.969 -8.404 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -1.016 -10.557 -6.879 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.935 -10.838 -7.600 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.667 -10.609 -8.809 1.00 0.00 H new ATOM 554 N SER A 37 0.146 -6.815 -7.998 1.00 0.00 N ATOM 555 CA SER A 37 1.385 -6.360 -8.624 1.00 0.00 C ATOM 556 C SER A 37 2.349 -5.848 -7.572 1.00 0.00 C ATOM 557 O SER A 37 3.554 -5.755 -7.804 1.00 0.00 O ATOM 558 CB SER A 37 1.105 -5.259 -9.648 1.00 0.00 C ATOM 559 OG SER A 37 0.479 -4.144 -9.039 1.00 0.00 O ATOM 0 H SER A 37 -0.579 -6.101 -7.925 1.00 0.00 H new ATOM 0 HA SER A 37 1.835 -7.209 -9.139 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.039 -4.946 -10.114 1.00 0.00 H new ATOM 0 HB3 SER A 37 0.468 -5.649 -10.441 1.00 0.00 H new ATOM 0 HG SER A 37 0.312 -3.454 -9.714 1.00 0.00 H new ATOM 565 N GLY A 38 1.803 -5.522 -6.410 1.00 0.00 N ATOM 566 CA GLY A 38 2.628 -5.026 -5.322 1.00 0.00 C ATOM 567 C GLY A 38 2.376 -3.565 -5.004 1.00 0.00 C ATOM 568 O GLY A 38 3.058 -2.981 -4.162 1.00 0.00 O ATOM 0 H GLY A 38 0.807 -5.591 -6.199 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.440 -5.624 -4.430 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.679 -5.160 -5.580 1.00 0.00 H new ATOM 572 N THR A 39 1.389 -2.978 -5.667 1.00 0.00 N ATOM 573 CA THR A 39 1.039 -1.581 -5.437 1.00 0.00 C ATOM 574 C THR A 39 -0.471 -1.404 -5.519 1.00 0.00 C ATOM 575 O THR A 39 -1.102 -1.865 -6.468 1.00 0.00 O ATOM 576 CB THR A 39 1.724 -0.678 -6.466 1.00 0.00 C ATOM 577 OG1 THR A 39 1.351 -1.043 -7.783 1.00 0.00 O ATOM 578 CG2 THR A 39 3.236 -0.713 -6.391 1.00 0.00 C ATOM 0 H THR A 39 0.816 -3.447 -6.369 1.00 0.00 H new ATOM 0 HA THR A 39 1.382 -1.298 -4.442 1.00 0.00 H new ATOM 0 HB THR A 39 1.390 0.331 -6.225 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.467 -1.466 -7.767 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.653 -0.050 -7.149 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.559 -0.384 -5.403 1.00 0.00 H new ATOM 0 HG23 THR A 39 3.586 -1.730 -6.567 1.00 0.00 H new ATOM 586 N ILE A 40 -1.051 -0.742 -4.524 1.00 0.00 N ATOM 587 CA ILE A 40 -2.494 -0.530 -4.507 1.00 0.00 C ATOM 588 C ILE A 40 -2.856 0.907 -4.869 1.00 0.00 C ATOM 589 O ILE A 40 -2.202 1.853 -4.433 1.00 0.00 O ATOM 590 CB ILE A 40 -3.107 -0.865 -3.126 1.00 0.00 C ATOM 591 CG1 ILE A 40 -3.038 -2.366 -2.849 1.00 0.00 C ATOM 592 CG2 ILE A 40 -4.550 -0.384 -3.041 1.00 0.00 C ATOM 593 CD1 ILE A 40 -1.629 -2.899 -2.683 1.00 0.00 C ATOM 0 H ILE A 40 -0.551 -0.347 -3.727 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.908 -1.205 -5.256 1.00 0.00 H new ATOM 0 HB ILE A 40 -2.522 -0.344 -2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.607 -2.585 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -3.523 -2.899 -3.667 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -4.959 -0.631 -2.061 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -4.583 0.696 -3.186 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -5.142 -0.872 -3.815 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -1.666 -3.971 -2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.060 -2.714 -3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -1.146 -2.396 -1.846 1.00 0.00 H new ATOM 605 N THR A 41 -3.918 1.058 -5.655 1.00 0.00 N ATOM 606 CA THR A 41 -4.392 2.374 -6.061 1.00 0.00 C ATOM 607 C THR A 41 -5.885 2.498 -5.782 1.00 0.00 C ATOM 608 O THR A 41 -6.619 1.529 -5.914 1.00 0.00 O ATOM 609 CB THR A 41 -4.110 2.612 -7.546 1.00 0.00 C ATOM 610 OG1 THR A 41 -4.752 1.632 -8.342 1.00 0.00 O ATOM 611 CG2 THR A 41 -2.636 2.586 -7.887 1.00 0.00 C ATOM 0 H THR A 41 -4.467 0.281 -6.024 1.00 0.00 H new ATOM 0 HA THR A 41 -3.859 3.130 -5.484 1.00 0.00 H new ATOM 0 HB THR A 41 -4.498 3.609 -7.757 1.00 0.00 H new ATOM 0 HG1 THR A 41 -4.561 1.802 -9.288 1.00 0.00 H new ATOM 0 HG21 THR A 41 -2.506 2.761 -8.955 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.119 3.365 -7.326 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.219 1.613 -7.626 1.00 0.00 H new ATOM 619 N PHE A 42 -6.317 3.692 -5.384 1.00 0.00 N ATOM 620 CA PHE A 42 -7.715 3.961 -5.070 1.00 0.00 C ATOM 621 C PHE A 42 -8.675 3.176 -5.962 1.00 0.00 C ATOM 622 O PHE A 42 -9.621 2.560 -5.469 1.00 0.00 O ATOM 623 CB PHE A 42 -7.985 5.459 -5.209 1.00 0.00 C ATOM 624 CG PHE A 42 -9.422 5.829 -5.017 1.00 0.00 C ATOM 625 CD1 PHE A 42 -10.145 5.321 -3.951 1.00 0.00 C ATOM 626 CD2 PHE A 42 -10.051 6.679 -5.906 1.00 0.00 C ATOM 627 CE1 PHE A 42 -11.469 5.655 -3.777 1.00 0.00 C ATOM 628 CE2 PHE A 42 -11.377 7.018 -5.738 1.00 0.00 C ATOM 629 CZ PHE A 42 -12.089 6.505 -4.671 1.00 0.00 C ATOM 0 H PHE A 42 -5.706 4.500 -5.270 1.00 0.00 H new ATOM 0 HA PHE A 42 -7.892 3.637 -4.045 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -7.379 5.998 -4.481 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -7.663 5.788 -6.197 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -9.665 4.656 -3.249 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -9.498 7.082 -6.742 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -12.023 5.252 -2.942 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -11.858 7.683 -6.439 1.00 0.00 H new ATOM 0 HZ PHE A 42 -13.128 6.768 -4.537 1.00 0.00 H new ATOM 639 N ASP A 43 -8.433 3.204 -7.269 1.00 0.00 N ATOM 640 CA ASP A 43 -9.285 2.495 -8.219 1.00 0.00 C ATOM 641 C ASP A 43 -9.485 1.043 -7.792 1.00 0.00 C ATOM 642 O ASP A 43 -10.609 0.542 -7.762 1.00 0.00 O ATOM 643 CB ASP A 43 -8.672 2.548 -9.621 1.00 0.00 C ATOM 644 CG ASP A 43 -9.551 1.888 -10.667 1.00 0.00 C ATOM 645 OD1 ASP A 43 -9.797 0.669 -10.556 1.00 0.00 O ATOM 646 OD2 ASP A 43 -9.996 2.593 -11.597 1.00 0.00 O ATOM 0 H ASP A 43 -7.655 3.709 -7.694 1.00 0.00 H new ATOM 0 HA ASP A 43 -10.258 2.986 -8.236 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -8.500 3.588 -9.899 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.699 2.057 -9.607 1.00 0.00 H new ATOM 651 N GLU A 44 -8.383 0.376 -7.469 1.00 0.00 N ATOM 652 CA GLU A 44 -8.421 -1.020 -7.048 1.00 0.00 C ATOM 653 C GLU A 44 -8.597 -1.146 -5.534 1.00 0.00 C ATOM 654 O GLU A 44 -8.939 -2.216 -5.031 1.00 0.00 O ATOM 655 CB GLU A 44 -7.142 -1.727 -7.497 1.00 0.00 C ATOM 656 CG GLU A 44 -5.878 -1.118 -6.926 1.00 0.00 C ATOM 657 CD GLU A 44 -4.632 -1.588 -7.649 1.00 0.00 C ATOM 658 OE1 GLU A 44 -4.550 -1.388 -8.879 1.00 0.00 O ATOM 659 OE2 GLU A 44 -3.738 -2.148 -6.988 1.00 0.00 O ATOM 0 H GLU A 44 -7.447 0.782 -7.491 1.00 0.00 H new ATOM 0 HA GLU A 44 -9.282 -1.495 -7.518 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.195 -2.775 -7.203 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.087 -1.703 -8.585 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.942 -0.032 -6.987 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.800 -1.374 -5.869 1.00 0.00 H new ATOM 666 N LEU A 45 -8.358 -0.052 -4.813 1.00 0.00 N ATOM 667 CA LEU A 45 -8.489 -0.052 -3.360 1.00 0.00 C ATOM 668 C LEU A 45 -9.928 -0.348 -2.942 1.00 0.00 C ATOM 669 O LEU A 45 -10.169 -1.143 -2.033 1.00 0.00 O ATOM 670 CB LEU A 45 -8.043 1.290 -2.769 1.00 0.00 C ATOM 671 CG LEU A 45 -8.026 1.341 -1.240 1.00 0.00 C ATOM 672 CD1 LEU A 45 -7.067 0.302 -0.678 1.00 0.00 C ATOM 673 CD2 LEU A 45 -7.648 2.731 -0.757 1.00 0.00 C ATOM 0 H LEU A 45 -8.073 0.843 -5.211 1.00 0.00 H new ATOM 0 HA LEU A 45 -7.842 -0.838 -2.972 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -7.043 1.520 -3.138 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -8.706 2.072 -3.138 1.00 0.00 H new ATOM 0 HG LEU A 45 -9.029 1.111 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -7.070 0.355 0.411 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.382 -0.693 -0.994 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.061 0.498 -1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -7.641 2.748 0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -6.657 2.989 -1.130 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -8.374 3.455 -1.127 1.00 0.00 H new ATOM 685 N LYS A 46 -10.875 0.309 -3.609 1.00 0.00 N ATOM 686 CA LYS A 46 -12.297 0.140 -3.322 1.00 0.00 C ATOM 687 C LYS A 46 -12.686 -1.330 -3.213 1.00 0.00 C ATOM 688 O LYS A 46 -13.281 -1.737 -2.222 1.00 0.00 O ATOM 689 CB LYS A 46 -13.139 0.810 -4.408 1.00 0.00 C ATOM 690 CG LYS A 46 -12.886 2.302 -4.542 1.00 0.00 C ATOM 691 CD LYS A 46 -13.811 2.938 -5.570 1.00 0.00 C ATOM 692 CE LYS A 46 -13.599 2.351 -6.958 1.00 0.00 C ATOM 693 NZ LYS A 46 -14.493 2.980 -7.968 1.00 0.00 N ATOM 0 H LYS A 46 -10.679 0.971 -4.360 1.00 0.00 H new ATOM 0 HA LYS A 46 -12.490 0.613 -2.359 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -12.934 0.328 -5.364 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -14.194 0.647 -4.189 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -13.030 2.784 -3.575 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -11.849 2.471 -4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -14.848 2.791 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -13.637 4.014 -5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -12.560 2.490 -7.256 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -13.782 1.277 -6.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -14.318 2.553 -8.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -15.485 2.826 -7.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -14.301 4.001 -8.013 1.00 0.00 H new ATOM 707 N ASP A 47 -12.358 -2.111 -4.244 1.00 0.00 N ATOM 708 CA ASP A 47 -12.681 -3.540 -4.285 1.00 0.00 C ATOM 709 C ASP A 47 -12.430 -4.224 -2.942 1.00 0.00 C ATOM 710 O ASP A 47 -13.028 -5.255 -2.643 1.00 0.00 O ATOM 711 CB ASP A 47 -11.867 -4.235 -5.379 1.00 0.00 C ATOM 712 CG ASP A 47 -12.144 -3.668 -6.760 1.00 0.00 C ATOM 713 OD1 ASP A 47 -12.971 -2.739 -6.867 1.00 0.00 O ATOM 714 OD2 ASP A 47 -11.533 -4.156 -7.734 1.00 0.00 O ATOM 0 H ASP A 47 -11.864 -1.774 -5.070 1.00 0.00 H new ATOM 0 HA ASP A 47 -13.745 -3.625 -4.508 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -10.805 -4.135 -5.155 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -12.095 -5.301 -5.375 1.00 0.00 H new ATOM 719 N GLY A 48 -11.556 -3.639 -2.133 1.00 0.00 N ATOM 720 CA GLY A 48 -11.261 -4.205 -0.832 1.00 0.00 C ATOM 721 C GLY A 48 -12.469 -4.168 0.079 1.00 0.00 C ATOM 722 O GLY A 48 -12.907 -5.200 0.589 1.00 0.00 O ATOM 0 H GLY A 48 -11.047 -2.783 -2.355 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -10.925 -5.235 -0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -10.441 -3.654 -0.372 1.00 0.00 H new ATOM 726 N LEU A 49 -13.017 -2.973 0.270 1.00 0.00 N ATOM 727 CA LEU A 49 -14.194 -2.793 1.108 1.00 0.00 C ATOM 728 C LEU A 49 -15.460 -2.922 0.269 1.00 0.00 C ATOM 729 O LEU A 49 -16.567 -3.026 0.799 1.00 0.00 O ATOM 730 CB LEU A 49 -14.158 -1.428 1.807 1.00 0.00 C ATOM 731 CG LEU A 49 -13.069 -1.257 2.876 1.00 0.00 C ATOM 732 CD1 LEU A 49 -13.216 -2.310 3.965 1.00 0.00 C ATOM 733 CD2 LEU A 49 -11.681 -1.319 2.253 1.00 0.00 C ATOM 0 H LEU A 49 -12.662 -2.112 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 49 -14.195 -3.570 1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -14.023 -0.656 1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -15.128 -1.252 2.271 1.00 0.00 H new ATOM 0 HG LEU A 49 -13.192 -0.274 3.330 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -12.435 -2.172 4.713 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -14.193 -2.210 4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -13.125 -3.303 3.525 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -10.927 -1.195 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -11.544 -2.284 1.765 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -11.577 -0.522 1.517 1.00 0.00 H new ATOM 745 N LYS A 50 -15.280 -2.908 -1.049 1.00 0.00 N ATOM 746 CA LYS A 50 -16.392 -3.017 -1.985 1.00 0.00 C ATOM 747 C LYS A 50 -17.008 -4.410 -1.928 1.00 0.00 C ATOM 748 O LYS A 50 -18.230 -4.555 -1.881 1.00 0.00 O ATOM 749 CB LYS A 50 -15.913 -2.701 -3.409 1.00 0.00 C ATOM 750 CG LYS A 50 -17.028 -2.607 -4.446 1.00 0.00 C ATOM 751 CD LYS A 50 -17.535 -3.976 -4.884 1.00 0.00 C ATOM 752 CE LYS A 50 -16.442 -4.792 -5.556 1.00 0.00 C ATOM 753 NZ LYS A 50 -15.890 -4.100 -6.753 1.00 0.00 N ATOM 0 H LYS A 50 -14.366 -2.821 -1.494 1.00 0.00 H new ATOM 0 HA LYS A 50 -17.157 -2.294 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.368 -1.757 -3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -15.208 -3.472 -3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -17.856 -2.032 -4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -16.664 -2.062 -5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -17.913 -4.518 -4.017 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -18.371 -3.851 -5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.639 -4.981 -4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.842 -5.763 -5.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.787 -4.782 -7.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.536 -3.338 -7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.960 -3.696 -6.522 1.00 0.00 H new ATOM 767 N ARG A 51 -16.149 -5.428 -1.944 1.00 0.00 N ATOM 768 CA ARG A 51 -16.597 -6.823 -1.903 1.00 0.00 C ATOM 769 C ARG A 51 -17.744 -7.026 -0.915 1.00 0.00 C ATOM 770 O ARG A 51 -18.700 -7.745 -1.208 1.00 0.00 O ATOM 771 CB ARG A 51 -15.433 -7.748 -1.536 1.00 0.00 C ATOM 772 CG ARG A 51 -14.400 -7.898 -2.640 1.00 0.00 C ATOM 773 CD ARG A 51 -15.000 -8.539 -3.882 1.00 0.00 C ATOM 774 NE ARG A 51 -14.027 -8.653 -4.964 1.00 0.00 N ATOM 775 CZ ARG A 51 -14.304 -9.185 -6.151 1.00 0.00 C ATOM 776 NH1 ARG A 51 -15.517 -9.660 -6.402 1.00 0.00 N ATOM 777 NH2 ARG A 51 -13.367 -9.243 -7.087 1.00 0.00 N ATOM 0 H ARG A 51 -15.136 -5.314 -1.985 1.00 0.00 H new ATOM 0 HA ARG A 51 -16.962 -7.072 -2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -14.943 -7.363 -0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -15.828 -8.732 -1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -13.994 -6.919 -2.895 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -13.569 -8.505 -2.282 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -15.380 -9.529 -3.631 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -15.850 -7.947 -4.220 1.00 0.00 H new ATOM 0 HE ARG A 51 -13.082 -8.305 -4.801 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -16.240 -9.618 -5.684 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -15.727 -10.067 -7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -12.433 -8.880 -6.897 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -13.580 -9.651 -7.997 1.00 0.00 H new ATOM 791 N VAL A 52 -17.647 -6.400 0.255 1.00 0.00 N ATOM 792 CA VAL A 52 -18.686 -6.532 1.272 1.00 0.00 C ATOM 793 C VAL A 52 -19.764 -5.462 1.117 1.00 0.00 C ATOM 794 O VAL A 52 -20.932 -5.707 1.421 1.00 0.00 O ATOM 795 CB VAL A 52 -18.097 -6.457 2.695 1.00 0.00 C ATOM 796 CG1 VAL A 52 -17.130 -7.606 2.934 1.00 0.00 C ATOM 797 CG2 VAL A 52 -17.410 -5.119 2.923 1.00 0.00 C ATOM 0 H VAL A 52 -16.866 -5.801 0.521 1.00 0.00 H new ATOM 0 HA VAL A 52 -19.139 -7.513 1.126 1.00 0.00 H new ATOM 0 HB VAL A 52 -18.916 -6.544 3.409 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -16.724 -7.536 3.943 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -17.656 -8.554 2.819 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -16.316 -7.553 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -17.002 -5.087 3.933 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -16.603 -4.997 2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -18.133 -4.313 2.798 1.00 0.00 H new ATOM 807 N GLY A 53 -19.364 -4.284 0.632 1.00 0.00 N ATOM 808 CA GLY A 53 -20.306 -3.190 0.434 1.00 0.00 C ATOM 809 C GLY A 53 -21.342 -3.091 1.540 1.00 0.00 C ATOM 810 O GLY A 53 -22.539 -2.988 1.269 1.00 0.00 O ATOM 0 H GLY A 53 -18.401 -4.068 0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -19.756 -2.251 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -20.814 -3.324 -0.521 1.00 0.00 H new ATOM 814 N SER A 54 -20.883 -3.130 2.787 1.00 0.00 N ATOM 815 CA SER A 54 -21.781 -3.053 3.935 1.00 0.00 C ATOM 816 C SER A 54 -22.465 -1.690 4.009 1.00 0.00 C ATOM 817 O SER A 54 -23.532 -1.489 3.429 1.00 0.00 O ATOM 818 CB SER A 54 -21.012 -3.329 5.229 1.00 0.00 C ATOM 819 OG SER A 54 -21.864 -3.245 6.358 1.00 0.00 O ATOM 0 H SER A 54 -19.896 -3.214 3.029 1.00 0.00 H new ATOM 0 HA SER A 54 -22.553 -3.813 3.811 1.00 0.00 H new ATOM 0 HB2 SER A 54 -20.561 -4.320 5.183 1.00 0.00 H new ATOM 0 HB3 SER A 54 -20.197 -2.613 5.331 1.00 0.00 H new ATOM 0 HG SER A 54 -21.348 -3.427 7.171 1.00 0.00 H new ATOM 825 N GLU A 55 -21.845 -0.759 4.727 1.00 0.00 N ATOM 826 CA GLU A 55 -22.393 0.583 4.879 1.00 0.00 C ATOM 827 C GLU A 55 -21.286 1.624 4.735 1.00 0.00 C ATOM 828 O GLU A 55 -21.438 2.776 5.142 1.00 0.00 O ATOM 829 CB GLU A 55 -23.079 0.718 6.244 1.00 0.00 C ATOM 830 CG GLU A 55 -23.883 2.000 6.411 1.00 0.00 C ATOM 831 CD GLU A 55 -25.090 2.066 5.492 1.00 0.00 C ATOM 832 OE1 GLU A 55 -25.329 1.090 4.749 1.00 0.00 O ATOM 833 OE2 GLU A 55 -25.799 3.094 5.519 1.00 0.00 O ATOM 0 H GLU A 55 -20.961 -0.910 5.213 1.00 0.00 H new ATOM 0 HA GLU A 55 -23.133 0.753 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -23.741 -0.135 6.392 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -22.321 0.673 7.026 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -24.216 2.082 7.446 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -23.237 2.856 6.216 1.00 0.00 H new ATOM 840 N LEU A 56 -20.168 1.205 4.154 1.00 0.00 N ATOM 841 CA LEU A 56 -19.028 2.093 3.957 1.00 0.00 C ATOM 842 C LEU A 56 -19.205 2.960 2.728 1.00 0.00 C ATOM 843 O LEU A 56 -19.411 2.463 1.620 1.00 0.00 O ATOM 844 CB LEU A 56 -17.726 1.296 3.842 1.00 0.00 C ATOM 845 CG LEU A 56 -17.305 0.535 5.103 1.00 0.00 C ATOM 846 CD1 LEU A 56 -18.237 -0.639 5.366 1.00 0.00 C ATOM 847 CD2 LEU A 56 -15.865 0.058 4.979 1.00 0.00 C ATOM 0 H LEU A 56 -20.026 0.255 3.811 1.00 0.00 H new ATOM 0 HA LEU A 56 -18.972 2.741 4.832 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -17.829 0.582 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -16.924 1.981 3.568 1.00 0.00 H new ATOM 0 HG LEU A 56 -17.373 1.216 5.951 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -17.917 -1.163 6.267 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -19.254 -0.272 5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -18.208 -1.324 4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -15.581 -0.481 5.883 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -15.774 -0.604 4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -15.207 0.917 4.847 1.00 0.00 H new ATOM 859 N MET A 57 -19.105 4.264 2.937 1.00 0.00 N ATOM 860 CA MET A 57 -19.232 5.216 1.855 1.00 0.00 C ATOM 861 C MET A 57 -17.922 5.292 1.086 1.00 0.00 C ATOM 862 O MET A 57 -16.850 5.053 1.640 1.00 0.00 O ATOM 863 CB MET A 57 -19.612 6.596 2.399 1.00 0.00 C ATOM 864 CG MET A 57 -19.882 7.628 1.315 1.00 0.00 C ATOM 865 SD MET A 57 -21.259 7.166 0.245 1.00 0.00 S ATOM 866 CE MET A 57 -21.286 8.553 -0.888 1.00 0.00 C ATOM 0 H MET A 57 -18.936 4.684 3.851 1.00 0.00 H new ATOM 0 HA MET A 57 -20.022 4.885 1.181 1.00 0.00 H new ATOM 0 HB2 MET A 57 -20.499 6.498 3.024 1.00 0.00 H new ATOM 0 HB3 MET A 57 -18.808 6.958 3.040 1.00 0.00 H new ATOM 0 HG2 MET A 57 -20.095 8.591 1.780 1.00 0.00 H new ATOM 0 HG3 MET A 57 -18.984 7.758 0.710 1.00 0.00 H new ATOM 0 HE1 MET A 57 -22.087 8.414 -1.614 1.00 0.00 H new ATOM 0 HE2 MET A 57 -21.457 9.474 -0.331 1.00 0.00 H new ATOM 0 HE3 MET A 57 -20.331 8.616 -1.409 1.00 0.00 H new ATOM 876 N GLU A 58 -18.021 5.614 -0.191 1.00 0.00 N ATOM 877 CA GLU A 58 -16.850 5.718 -1.058 1.00 0.00 C ATOM 878 C GLU A 58 -15.832 6.720 -0.511 1.00 0.00 C ATOM 879 O GLU A 58 -14.706 6.802 -1.003 1.00 0.00 O ATOM 880 CB GLU A 58 -17.264 6.124 -2.477 1.00 0.00 C ATOM 881 CG GLU A 58 -17.944 5.016 -3.274 1.00 0.00 C ATOM 882 CD GLU A 58 -19.272 4.576 -2.685 1.00 0.00 C ATOM 883 OE1 GLU A 58 -19.270 3.953 -1.603 1.00 0.00 O ATOM 884 OE2 GLU A 58 -20.317 4.855 -3.309 1.00 0.00 O ATOM 0 H GLU A 58 -18.906 5.810 -0.658 1.00 0.00 H new ATOM 0 HA GLU A 58 -16.380 4.735 -1.087 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -17.939 6.978 -2.416 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -16.379 6.455 -3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -18.105 5.360 -4.296 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -17.277 4.156 -3.328 1.00 0.00 H new ATOM 891 N SER A 59 -16.232 7.482 0.504 1.00 0.00 N ATOM 892 CA SER A 59 -15.350 8.478 1.108 1.00 0.00 C ATOM 893 C SER A 59 -14.343 7.821 2.049 1.00 0.00 C ATOM 894 O SER A 59 -13.281 8.376 2.323 1.00 0.00 O ATOM 895 CB SER A 59 -16.170 9.522 1.870 1.00 0.00 C ATOM 896 OG SER A 59 -17.099 10.165 1.015 1.00 0.00 O ATOM 0 H SER A 59 -17.160 7.429 0.925 1.00 0.00 H new ATOM 0 HA SER A 59 -14.801 8.970 0.306 1.00 0.00 H new ATOM 0 HB2 SER A 59 -16.700 9.043 2.693 1.00 0.00 H new ATOM 0 HB3 SER A 59 -15.502 10.263 2.310 1.00 0.00 H new ATOM 0 HG SER A 59 -17.611 10.826 1.526 1.00 0.00 H new ATOM 902 N GLU A 60 -14.687 6.633 2.533 1.00 0.00 N ATOM 903 CA GLU A 60 -13.824 5.884 3.438 1.00 0.00 C ATOM 904 C GLU A 60 -12.706 5.211 2.651 1.00 0.00 C ATOM 905 O GLU A 60 -11.705 4.775 3.217 1.00 0.00 O ATOM 906 CB GLU A 60 -14.646 4.827 4.182 1.00 0.00 C ATOM 907 CG GLU A 60 -13.907 4.154 5.329 1.00 0.00 C ATOM 908 CD GLU A 60 -13.670 5.086 6.502 1.00 0.00 C ATOM 909 OE1 GLU A 60 -14.654 5.661 7.011 1.00 0.00 O ATOM 910 OE2 GLU A 60 -12.503 5.230 6.920 1.00 0.00 O ATOM 0 H GLU A 60 -15.566 6.165 2.311 1.00 0.00 H new ATOM 0 HA GLU A 60 -13.385 6.570 4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -15.550 5.295 4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -14.963 4.064 3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -14.479 3.290 5.667 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -12.949 3.780 4.968 1.00 0.00 H new ATOM 917 N ILE A 61 -12.898 5.121 1.339 1.00 0.00 N ATOM 918 CA ILE A 61 -11.922 4.492 0.458 1.00 0.00 C ATOM 919 C ILE A 61 -10.907 5.502 -0.076 1.00 0.00 C ATOM 920 O ILE A 61 -9.706 5.234 -0.088 1.00 0.00 O ATOM 921 CB ILE A 61 -12.613 3.803 -0.734 1.00 0.00 C ATOM 922 CG1 ILE A 61 -13.784 2.941 -0.250 1.00 0.00 C ATOM 923 CG2 ILE A 61 -11.611 2.956 -1.505 1.00 0.00 C ATOM 924 CD1 ILE A 61 -13.384 1.847 0.720 1.00 0.00 C ATOM 0 H ILE A 61 -13.725 5.478 0.861 1.00 0.00 H new ATOM 0 HA ILE A 61 -11.398 3.747 1.057 1.00 0.00 H new ATOM 0 HB ILE A 61 -13.005 4.571 -1.401 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -14.522 3.585 0.228 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -14.269 2.487 -1.114 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -12.112 2.474 -2.345 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -10.808 3.592 -1.878 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -11.195 2.194 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -14.268 1.282 1.016 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -12.669 1.178 0.240 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -12.927 2.293 1.603 1.00 0.00 H new ATOM 936 N LYS A 62 -11.395 6.654 -0.537 1.00 0.00 N ATOM 937 CA LYS A 62 -10.518 7.682 -1.091 1.00 0.00 C ATOM 938 C LYS A 62 -9.793 8.458 0.007 1.00 0.00 C ATOM 939 O LYS A 62 -8.592 8.703 -0.094 1.00 0.00 O ATOM 940 CB LYS A 62 -11.309 8.635 -2.001 1.00 0.00 C ATOM 941 CG LYS A 62 -12.307 9.534 -1.278 1.00 0.00 C ATOM 942 CD LYS A 62 -11.655 10.811 -0.761 1.00 0.00 C ATOM 943 CE LYS A 62 -11.153 11.689 -1.898 1.00 0.00 C ATOM 944 NZ LYS A 62 -10.475 12.915 -1.394 1.00 0.00 N ATOM 0 H LYS A 62 -12.386 6.896 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 62 -9.759 7.179 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -10.604 9.264 -2.545 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -11.846 8.044 -2.743 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -13.121 9.791 -1.956 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -12.748 8.989 -0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -12.374 11.369 -0.161 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -10.823 10.555 -0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -10.460 11.120 -2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -11.991 11.973 -2.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.148 13.486 -2.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -11.143 13.471 -0.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -9.660 12.645 -0.807 1.00 0.00 H new ATOM 958 N ASP A 63 -10.522 8.845 1.052 1.00 0.00 N ATOM 959 CA ASP A 63 -9.928 9.595 2.154 1.00 0.00 C ATOM 960 C ASP A 63 -8.863 8.760 2.846 1.00 0.00 C ATOM 961 O ASP A 63 -7.903 9.291 3.403 1.00 0.00 O ATOM 962 CB ASP A 63 -11.001 10.017 3.160 1.00 0.00 C ATOM 963 CG ASP A 63 -10.426 10.798 4.326 1.00 0.00 C ATOM 964 OD1 ASP A 63 -9.822 11.865 4.085 1.00 0.00 O ATOM 965 OD2 ASP A 63 -10.583 10.345 5.479 1.00 0.00 O ATOM 0 H ASP A 63 -11.518 8.653 1.158 1.00 0.00 H new ATOM 0 HA ASP A 63 -9.463 10.493 1.746 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -11.751 10.625 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -11.511 9.130 3.536 1.00 0.00 H new ATOM 970 N LEU A 64 -9.041 7.447 2.796 1.00 0.00 N ATOM 971 CA LEU A 64 -8.100 6.521 3.405 1.00 0.00 C ATOM 972 C LEU A 64 -6.975 6.177 2.435 1.00 0.00 C ATOM 973 O LEU A 64 -5.870 5.829 2.851 1.00 0.00 O ATOM 974 CB LEU A 64 -8.831 5.258 3.863 1.00 0.00 C ATOM 975 CG LEU A 64 -9.454 5.342 5.260 1.00 0.00 C ATOM 976 CD1 LEU A 64 -8.371 5.489 6.318 1.00 0.00 C ATOM 977 CD2 LEU A 64 -10.436 6.503 5.342 1.00 0.00 C ATOM 0 H LEU A 64 -9.834 6.998 2.337 1.00 0.00 H new ATOM 0 HA LEU A 64 -7.653 6.999 4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -9.618 5.031 3.144 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -8.130 4.423 3.844 1.00 0.00 H new ATOM 0 HG LEU A 64 -9.999 4.417 5.447 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -8.831 5.547 7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -7.705 4.627 6.279 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -7.800 6.398 6.130 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -10.867 6.545 6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -9.914 7.437 5.132 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -11.231 6.360 4.610 1.00 0.00 H new ATOM 989 N MET A 65 -7.259 6.287 1.140 1.00 0.00 N ATOM 990 CA MET A 65 -6.265 5.997 0.115 1.00 0.00 C ATOM 991 C MET A 65 -5.146 7.034 0.146 1.00 0.00 C ATOM 992 O MET A 65 -3.966 6.686 0.099 1.00 0.00 O ATOM 993 CB MET A 65 -6.925 5.966 -1.268 1.00 0.00 C ATOM 994 CG MET A 65 -6.002 5.505 -2.388 1.00 0.00 C ATOM 995 SD MET A 65 -4.787 6.750 -2.867 1.00 0.00 S ATOM 996 CE MET A 65 -5.859 8.060 -3.450 1.00 0.00 C ATOM 0 H MET A 65 -8.168 6.574 0.778 1.00 0.00 H new ATOM 0 HA MET A 65 -5.832 5.018 0.319 1.00 0.00 H new ATOM 0 HB2 MET A 65 -7.791 5.305 -1.231 1.00 0.00 H new ATOM 0 HB3 MET A 65 -7.295 6.964 -1.504 1.00 0.00 H new ATOM 0 HG2 MET A 65 -5.481 4.601 -2.072 1.00 0.00 H new ATOM 0 HG3 MET A 65 -6.602 5.239 -3.258 1.00 0.00 H new ATOM 0 HE1 MET A 65 -5.626 8.285 -4.491 1.00 0.00 H new ATOM 0 HE2 MET A 65 -6.898 7.742 -3.371 1.00 0.00 H new ATOM 0 HE3 MET A 65 -5.706 8.952 -2.843 1.00 0.00 H new ATOM 1006 N ASP A 66 -5.523 8.310 0.220 1.00 0.00 N ATOM 1007 CA ASP A 66 -4.542 9.392 0.250 1.00 0.00 C ATOM 1008 C ASP A 66 -3.942 9.554 1.644 1.00 0.00 C ATOM 1009 O ASP A 66 -2.859 10.120 1.800 1.00 0.00 O ATOM 1010 CB ASP A 66 -5.183 10.710 -0.192 1.00 0.00 C ATOM 1011 CG ASP A 66 -6.191 11.232 0.813 1.00 0.00 C ATOM 1012 OD1 ASP A 66 -7.170 10.514 1.099 1.00 0.00 O ATOM 1013 OD2 ASP A 66 -5.999 12.360 1.315 1.00 0.00 O ATOM 0 H ASP A 66 -6.495 8.618 0.260 1.00 0.00 H new ATOM 0 HA ASP A 66 -3.742 9.132 -0.443 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -4.403 11.457 -0.341 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -5.675 10.566 -1.154 1.00 0.00 H new ATOM 1018 N ALA A 67 -4.651 9.061 2.656 1.00 0.00 N ATOM 1019 CA ALA A 67 -4.183 9.159 4.035 1.00 0.00 C ATOM 1020 C ALA A 67 -3.181 8.057 4.360 1.00 0.00 C ATOM 1021 O ALA A 67 -2.322 8.222 5.227 1.00 0.00 O ATOM 1022 CB ALA A 67 -5.359 9.102 4.999 1.00 0.00 C ATOM 0 H ALA A 67 -5.550 8.591 2.547 1.00 0.00 H new ATOM 0 HA ALA A 67 -3.677 10.118 4.149 1.00 0.00 H new ATOM 0 HB1 ALA A 67 -4.994 9.176 6.023 1.00 0.00 H new ATOM 0 HB2 ALA A 67 -6.037 9.930 4.795 1.00 0.00 H new ATOM 0 HB3 ALA A 67 -5.889 8.158 4.870 1.00 0.00 H new ATOM 1028 N ALA A 68 -3.299 6.932 3.662 1.00 0.00 N ATOM 1029 CA ALA A 68 -2.405 5.801 3.878 1.00 0.00 C ATOM 1030 C ALA A 68 -1.046 6.041 3.228 1.00 0.00 C ATOM 1031 O ALA A 68 -0.011 5.989 3.893 1.00 0.00 O ATOM 1032 CB ALA A 68 -3.034 4.524 3.342 1.00 0.00 C ATOM 0 H ALA A 68 -4.005 6.780 2.942 1.00 0.00 H new ATOM 0 HA ALA A 68 -2.248 5.693 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.357 3.687 3.509 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.976 4.338 3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -3.221 4.631 2.274 1.00 0.00 H new ATOM 1038 N ASP A 69 -1.056 6.307 1.925 1.00 0.00 N ATOM 1039 CA ASP A 69 0.176 6.559 1.185 1.00 0.00 C ATOM 1040 C ASP A 69 0.569 8.032 1.272 1.00 0.00 C ATOM 1041 O ASP A 69 -0.108 8.903 0.726 1.00 0.00 O ATOM 1042 CB ASP A 69 0.010 6.136 -0.275 1.00 0.00 C ATOM 1043 CG ASP A 69 1.215 6.489 -1.123 1.00 0.00 C ATOM 1044 OD1 ASP A 69 2.316 5.975 -0.834 1.00 0.00 O ATOM 1045 OD2 ASP A 69 1.058 7.280 -2.076 1.00 0.00 O ATOM 0 H ASP A 69 -1.904 6.354 1.360 1.00 0.00 H new ATOM 0 HA ASP A 69 0.974 5.968 1.633 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -0.160 5.060 -0.321 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -0.876 6.617 -0.690 1.00 0.00 H new ATOM 1050 N ILE A 70 1.666 8.297 1.974 1.00 0.00 N ATOM 1051 CA ILE A 70 2.162 9.657 2.155 1.00 0.00 C ATOM 1052 C ILE A 70 3.010 10.099 0.968 1.00 0.00 C ATOM 1053 O ILE A 70 3.232 11.292 0.757 1.00 0.00 O ATOM 1054 CB ILE A 70 2.998 9.773 3.446 1.00 0.00 C ATOM 1055 CG1 ILE A 70 3.408 11.227 3.701 1.00 0.00 C ATOM 1056 CG2 ILE A 70 4.228 8.880 3.365 1.00 0.00 C ATOM 1057 CD1 ILE A 70 2.235 12.162 3.909 1.00 0.00 C ATOM 0 H ILE A 70 2.232 7.582 2.430 1.00 0.00 H new ATOM 0 HA ILE A 70 1.291 10.308 2.231 1.00 0.00 H new ATOM 0 HB ILE A 70 2.382 9.441 4.282 1.00 0.00 H new ATOM 0 HG12 ILE A 70 4.052 11.265 4.580 1.00 0.00 H new ATOM 0 HG13 ILE A 70 3.999 11.582 2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 70 4.807 8.974 4.284 1.00 0.00 H new ATOM 0 HG22 ILE A 70 3.917 7.843 3.236 1.00 0.00 H new ATOM 0 HG23 ILE A 70 4.842 9.183 2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 70 2.602 13.173 4.084 1.00 0.00 H new ATOM 0 HD12 ILE A 70 1.602 12.154 3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 70 1.655 11.832 4.771 1.00 0.00 H new ATOM 1069 N ASP A 71 3.489 9.128 0.200 1.00 0.00 N ATOM 1070 CA ASP A 71 4.324 9.413 -0.963 1.00 0.00 C ATOM 1071 C ASP A 71 3.560 10.229 -2.005 1.00 0.00 C ATOM 1072 O ASP A 71 4.134 10.666 -3.002 1.00 0.00 O ATOM 1073 CB ASP A 71 4.832 8.109 -1.582 1.00 0.00 C ATOM 1074 CG ASP A 71 5.864 8.346 -2.667 1.00 0.00 C ATOM 1075 OD1 ASP A 71 6.899 8.979 -2.372 1.00 0.00 O ATOM 1076 OD2 ASP A 71 5.641 7.894 -3.809 1.00 0.00 O ATOM 0 H ASP A 71 3.314 8.136 0.361 1.00 0.00 H new ATOM 0 HA ASP A 71 5.177 10.005 -0.629 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.267 7.485 -0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 71 3.990 7.557 -2.000 1.00 0.00 H new ATOM 1081 N LYS A 72 2.268 10.444 -1.756 1.00 0.00 N ATOM 1082 CA LYS A 72 1.422 11.219 -2.657 1.00 0.00 C ATOM 1083 C LYS A 72 1.610 10.792 -4.108 1.00 0.00 C ATOM 1084 O LYS A 72 1.481 11.602 -5.027 1.00 0.00 O ATOM 1085 CB LYS A 72 1.737 12.702 -2.502 1.00 0.00 C ATOM 1086 CG LYS A 72 1.547 13.202 -1.083 1.00 0.00 C ATOM 1087 CD LYS A 72 0.077 13.277 -0.705 1.00 0.00 C ATOM 1088 CE LYS A 72 -0.106 13.795 0.712 1.00 0.00 C ATOM 1089 NZ LYS A 72 0.504 15.142 0.895 1.00 0.00 N ATOM 0 H LYS A 72 1.784 10.089 -0.931 1.00 0.00 H new ATOM 0 HA LYS A 72 0.381 11.034 -2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 72 2.767 12.883 -2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 72 1.097 13.276 -3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 72 2.067 12.540 -0.391 1.00 0.00 H new ATOM 0 HG3 LYS A 72 2.000 14.188 -0.981 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -0.447 13.930 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -0.374 12.289 -0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -1.169 13.843 0.946 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.344 13.094 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.135 15.575 1.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 1.537 15.048 0.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 0.266 15.744 0.081 1.00 0.00 H new ATOM 1103 N SER A 73 1.916 9.517 -4.307 1.00 0.00 N ATOM 1104 CA SER A 73 2.122 8.985 -5.651 1.00 0.00 C ATOM 1105 C SER A 73 0.890 8.232 -6.140 1.00 0.00 C ATOM 1106 O SER A 73 0.894 7.660 -7.231 1.00 0.00 O ATOM 1107 CB SER A 73 3.338 8.059 -5.678 1.00 0.00 C ATOM 1108 OG SER A 73 3.180 6.980 -4.773 1.00 0.00 O ATOM 0 H SER A 73 2.027 8.832 -3.559 1.00 0.00 H new ATOM 0 HA SER A 73 2.298 9.828 -6.319 1.00 0.00 H new ATOM 0 HB2 SER A 73 3.482 7.673 -6.687 1.00 0.00 H new ATOM 0 HB3 SER A 73 4.234 8.624 -5.422 1.00 0.00 H new ATOM 0 HG SER A 73 3.943 6.954 -4.158 1.00 0.00 H new ATOM 1114 N GLY A 74 -0.162 8.233 -5.328 1.00 0.00 N ATOM 1115 CA GLY A 74 -1.384 7.543 -5.698 1.00 0.00 C ATOM 1116 C GLY A 74 -1.291 6.047 -5.472 1.00 0.00 C ATOM 1117 O GLY A 74 -2.305 5.350 -5.450 1.00 0.00 O ATOM 0 H GLY A 74 -0.190 8.699 -4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -2.215 7.945 -5.118 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -1.604 7.737 -6.748 1.00 0.00 H new ATOM 1121 N THR A 75 -0.067 5.556 -5.304 1.00 0.00 N ATOM 1122 CA THR A 75 0.167 4.136 -5.075 1.00 0.00 C ATOM 1123 C THR A 75 0.715 3.904 -3.673 1.00 0.00 C ATOM 1124 O THR A 75 1.691 4.536 -3.268 1.00 0.00 O ATOM 1125 CB THR A 75 1.145 3.588 -6.115 1.00 0.00 C ATOM 1126 OG1 THR A 75 2.397 4.245 -6.019 1.00 0.00 O ATOM 1127 CG2 THR A 75 0.655 3.746 -7.538 1.00 0.00 C ATOM 0 H THR A 75 0.780 6.124 -5.322 1.00 0.00 H new ATOM 0 HA THR A 75 -0.783 3.611 -5.169 1.00 0.00 H new ATOM 0 HB THR A 75 1.237 2.525 -5.894 1.00 0.00 H new ATOM 0 HG1 THR A 75 2.514 4.594 -5.111 1.00 0.00 H new ATOM 0 HG21 THR A 75 1.396 3.337 -8.225 1.00 0.00 H new ATOM 0 HG22 THR A 75 -0.287 3.212 -7.660 1.00 0.00 H new ATOM 0 HG23 THR A 75 0.503 4.803 -7.755 1.00 0.00 H new ATOM 1135 N ILE A 76 0.083 2.999 -2.932 1.00 0.00 N ATOM 1136 CA ILE A 76 0.513 2.695 -1.574 1.00 0.00 C ATOM 1137 C ILE A 76 1.345 1.418 -1.528 1.00 0.00 C ATOM 1138 O ILE A 76 1.039 0.437 -2.213 1.00 0.00 O ATOM 1139 CB ILE A 76 -0.689 2.550 -0.620 1.00 0.00 C ATOM 1140 CG1 ILE A 76 -0.210 2.194 0.792 1.00 0.00 C ATOM 1141 CG2 ILE A 76 -1.655 1.499 -1.144 1.00 0.00 C ATOM 1142 CD1 ILE A 76 -1.331 2.046 1.797 1.00 0.00 C ATOM 0 H ILE A 76 -0.726 2.465 -3.249 1.00 0.00 H new ATOM 0 HA ILE A 76 1.127 3.533 -1.245 1.00 0.00 H new ATOM 0 HB ILE A 76 -1.215 3.504 -0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 76 0.354 1.262 0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 76 0.477 2.966 1.138 1.00 0.00 H new ATOM 0 HG21 ILE A 76 -2.499 1.407 -0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 76 -2.016 1.796 -2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 76 -1.143 0.540 -1.219 1.00 0.00 H new ATOM 0 HD11 ILE A 76 -0.914 1.794 2.772 1.00 0.00 H new ATOM 0 HD12 ILE A 76 -1.881 2.984 1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 76 -2.006 1.253 1.475 1.00 0.00 H new ATOM 1154 N ASP A 77 2.395 1.443 -0.712 1.00 0.00 N ATOM 1155 CA ASP A 77 3.280 0.296 -0.557 1.00 0.00 C ATOM 1156 C ASP A 77 3.200 -0.258 0.861 1.00 0.00 C ATOM 1157 O ASP A 77 2.887 0.469 1.804 1.00 0.00 O ATOM 1158 CB ASP A 77 4.722 0.690 -0.883 1.00 0.00 C ATOM 1159 CG ASP A 77 4.877 1.194 -2.304 1.00 0.00 C ATOM 1160 OD1 ASP A 77 4.570 0.429 -3.243 1.00 0.00 O ATOM 1161 OD2 ASP A 77 5.304 2.355 -2.479 1.00 0.00 O ATOM 0 H ASP A 77 2.653 2.251 -0.145 1.00 0.00 H new ATOM 0 HA ASP A 77 2.958 -0.480 -1.252 1.00 0.00 H new ATOM 0 HB2 ASP A 77 5.050 1.463 -0.188 1.00 0.00 H new ATOM 0 HB3 ASP A 77 5.374 -0.171 -0.733 1.00 0.00 H new ATOM 1166 N TYR A 78 3.477 -1.549 1.001 1.00 0.00 N ATOM 1167 CA TYR A 78 3.432 -2.212 2.303 1.00 0.00 C ATOM 1168 C TYR A 78 4.303 -1.488 3.327 1.00 0.00 C ATOM 1169 O TYR A 78 3.967 -1.427 4.509 1.00 0.00 O ATOM 1170 CB TYR A 78 3.899 -3.664 2.176 1.00 0.00 C ATOM 1171 CG TYR A 78 3.672 -4.487 3.424 1.00 0.00 C ATOM 1172 CD1 TYR A 78 2.397 -4.639 3.952 1.00 0.00 C ATOM 1173 CD2 TYR A 78 4.730 -5.111 4.074 1.00 0.00 C ATOM 1174 CE1 TYR A 78 2.180 -5.390 5.091 1.00 0.00 C ATOM 1175 CE2 TYR A 78 4.522 -5.864 5.214 1.00 0.00 C ATOM 1176 CZ TYR A 78 3.245 -6.001 5.718 1.00 0.00 C ATOM 1177 OH TYR A 78 3.033 -6.749 6.853 1.00 0.00 O ATOM 0 H TYR A 78 3.736 -2.161 0.227 1.00 0.00 H new ATOM 0 HA TYR A 78 2.398 -2.188 2.649 1.00 0.00 H new ATOM 0 HB2 TYR A 78 3.376 -4.133 1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 78 4.961 -3.675 1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 78 1.560 -4.162 3.464 1.00 0.00 H new ATOM 0 HD2 TYR A 78 5.731 -5.006 3.682 1.00 0.00 H new ATOM 0 HE1 TYR A 78 1.181 -5.498 5.488 1.00 0.00 H new ATOM 0 HE2 TYR A 78 5.355 -6.343 5.708 1.00 0.00 H new ATOM 0 HH TYR A 78 3.886 -7.112 7.170 1.00 0.00 H new ATOM 1187 N GLY A 79 5.432 -0.958 2.867 1.00 0.00 N ATOM 1188 CA GLY A 79 6.347 -0.263 3.755 1.00 0.00 C ATOM 1189 C GLY A 79 5.816 1.071 4.250 1.00 0.00 C ATOM 1190 O GLY A 79 6.226 1.547 5.308 1.00 0.00 O ATOM 0 H GLY A 79 5.730 -0.998 1.892 1.00 0.00 H new ATOM 0 HA2 GLY A 79 6.562 -0.900 4.613 1.00 0.00 H new ATOM 0 HA3 GLY A 79 7.291 -0.099 3.235 1.00 0.00 H new ATOM 1194 N GLU A 80 4.912 1.681 3.489 1.00 0.00 N ATOM 1195 CA GLU A 80 4.346 2.972 3.872 1.00 0.00 C ATOM 1196 C GLU A 80 3.113 2.793 4.752 1.00 0.00 C ATOM 1197 O GLU A 80 2.971 3.457 5.778 1.00 0.00 O ATOM 1198 CB GLU A 80 3.990 3.790 2.631 1.00 0.00 C ATOM 1199 CG GLU A 80 5.178 4.057 1.722 1.00 0.00 C ATOM 1200 CD GLU A 80 4.822 4.937 0.541 1.00 0.00 C ATOM 1201 OE1 GLU A 80 4.441 6.105 0.765 1.00 0.00 O ATOM 1202 OE2 GLU A 80 4.920 4.457 -0.608 1.00 0.00 O ATOM 0 H GLU A 80 4.557 1.306 2.609 1.00 0.00 H new ATOM 0 HA GLU A 80 5.101 3.510 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 80 3.221 3.263 2.066 1.00 0.00 H new ATOM 0 HB3 GLU A 80 3.560 4.742 2.943 1.00 0.00 H new ATOM 0 HG2 GLU A 80 5.972 4.532 2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 80 5.572 3.108 1.358 1.00 0.00 H new ATOM 1209 N PHE A 81 2.223 1.896 4.335 1.00 0.00 N ATOM 1210 CA PHE A 81 0.995 1.624 5.076 1.00 0.00 C ATOM 1211 C PHE A 81 1.271 1.446 6.569 1.00 0.00 C ATOM 1212 O PHE A 81 0.491 1.895 7.409 1.00 0.00 O ATOM 1213 CB PHE A 81 0.312 0.372 4.523 1.00 0.00 C ATOM 1214 CG PHE A 81 -0.980 0.040 5.214 1.00 0.00 C ATOM 1215 CD1 PHE A 81 -1.969 1.000 5.362 1.00 0.00 C ATOM 1216 CD2 PHE A 81 -1.204 -1.231 5.714 1.00 0.00 C ATOM 1217 CE1 PHE A 81 -3.158 0.697 5.998 1.00 0.00 C ATOM 1218 CE2 PHE A 81 -2.391 -1.541 6.352 1.00 0.00 C ATOM 1219 CZ PHE A 81 -3.370 -0.575 6.494 1.00 0.00 C ATOM 0 H PHE A 81 2.330 1.343 3.484 1.00 0.00 H new ATOM 0 HA PHE A 81 0.335 2.483 4.953 1.00 0.00 H new ATOM 0 HB2 PHE A 81 0.120 0.512 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 81 0.992 -0.474 4.616 1.00 0.00 H new ATOM 0 HD1 PHE A 81 -1.809 1.996 4.976 1.00 0.00 H new ATOM 0 HD2 PHE A 81 -0.443 -1.989 5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 81 -3.921 1.454 6.107 1.00 0.00 H new ATOM 0 HE2 PHE A 81 -2.553 -2.536 6.739 1.00 0.00 H new ATOM 0 HZ PHE A 81 -4.298 -0.814 6.991 1.00 0.00 H new ATOM 1229 N ILE A 82 2.380 0.787 6.893 1.00 0.00 N ATOM 1230 CA ILE A 82 2.751 0.552 8.285 1.00 0.00 C ATOM 1231 C ILE A 82 3.063 1.861 9.002 1.00 0.00 C ATOM 1232 O ILE A 82 2.668 2.058 10.152 1.00 0.00 O ATOM 1233 CB ILE A 82 3.971 -0.387 8.394 1.00 0.00 C ATOM 1234 CG1 ILE A 82 3.650 -1.747 7.769 1.00 0.00 C ATOM 1235 CG2 ILE A 82 4.388 -0.551 9.851 1.00 0.00 C ATOM 1236 CD1 ILE A 82 4.814 -2.717 7.788 1.00 0.00 C ATOM 0 H ILE A 82 3.037 0.407 6.211 1.00 0.00 H new ATOM 0 HA ILE A 82 1.894 0.077 8.762 1.00 0.00 H new ATOM 0 HB ILE A 82 4.803 0.057 7.848 1.00 0.00 H new ATOM 0 HG12 ILE A 82 2.809 -2.192 8.301 1.00 0.00 H new ATOM 0 HG13 ILE A 82 3.331 -1.597 6.738 1.00 0.00 H new ATOM 0 HG21 ILE A 82 5.250 -1.216 9.910 1.00 0.00 H new ATOM 0 HG22 ILE A 82 4.651 0.422 10.266 1.00 0.00 H new ATOM 0 HG23 ILE A 82 3.562 -0.976 10.420 1.00 0.00 H new ATOM 0 HD11 ILE A 82 4.511 -3.658 7.329 1.00 0.00 H new ATOM 0 HD12 ILE A 82 5.650 -2.294 7.231 1.00 0.00 H new ATOM 0 HD13 ILE A 82 5.120 -2.898 8.818 1.00 0.00 H new