USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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 36 CYS SG : rot 146:sc= -1.27 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.0514 X(o=-1.3,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 167:sc= -0.0528 (180deg=-0.227) USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= -0.221 (180deg=-0.256) USER MOD Single : A 35 THR OG1 : rot 79:sc= 1.26 USER MOD Single : A 42 GLN : amide:sc= -1.16! K(o=-1.2!,f=-0.013) USER MOD Single : A 47 CYS SG : rot 150:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -168:sc= -0.0527 (180deg=-0.292) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 79:sc= 0.0294 USER MOD Single : A 55 LYS NZ :NH3+ -166:sc= -0.0305 (180deg=-0.24) USER MOD Single : A 57 CYS SG : rot 84:sc= -0.617 USER MOD Single : A 58 MET CE :methyl -135:sc= -0.485 (180deg=-2.82!) USER MOD Single : A 59 LYS NZ :NH3+ -137:sc= -0.0946 (180deg=-0.438) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -3.508 2.485 -5.954 1.00 0.00 N ATOM 400 CA LYS A 27 -3.881 1.302 -6.725 1.00 0.00 C ATOM 401 C LYS A 27 -3.716 0.017 -5.909 1.00 0.00 C ATOM 402 O LYS A 27 -4.633 -0.803 -5.864 1.00 0.00 O ATOM 403 CB LYS A 27 -3.062 1.219 -8.017 1.00 0.00 C ATOM 404 CG LYS A 27 -3.474 2.241 -9.065 1.00 0.00 C ATOM 405 CD LYS A 27 -4.870 1.958 -9.600 1.00 0.00 C ATOM 406 CE LYS A 27 -5.290 2.989 -10.635 1.00 0.00 C ATOM 407 NZ LYS A 27 -4.357 3.022 -11.796 1.00 0.00 N ATOM 0 HA LYS A 27 -4.936 1.400 -6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.008 1.360 -7.779 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.163 0.219 -8.438 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -3.445 3.241 -8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.759 2.229 -9.887 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.895 0.963 -10.045 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.583 1.957 -8.776 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.297 2.763 -10.985 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.328 3.975 -10.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -4.786 3.567 -12.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.463 3.471 -11.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.169 2.051 -12.118 1.00 0.00 H new ATOM 421 N PRO A 28 -2.550 -0.193 -5.258 1.00 0.00 N ATOM 422 CA PRO A 28 -2.317 -1.397 -4.453 1.00 0.00 C ATOM 423 C PRO A 28 -3.353 -1.559 -3.345 1.00 0.00 C ATOM 424 O PRO A 28 -3.885 -2.650 -3.131 1.00 0.00 O ATOM 425 CB PRO A 28 -0.926 -1.172 -3.851 1.00 0.00 C ATOM 426 CG PRO A 28 -0.274 -0.178 -4.748 1.00 0.00 C ATOM 427 CD PRO A 28 -1.378 0.705 -5.251 1.00 0.00 C ATOM 0 HA PRO A 28 -2.391 -2.304 -5.053 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.994 -0.797 -2.830 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.358 -2.101 -3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.476 0.402 -4.210 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.238 -0.673 -5.573 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.534 1.566 -4.600 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.162 1.093 -6.246 1.00 0.00 H new ATOM 435 N GLU A 29 -3.634 -0.464 -2.644 1.00 0.00 N ATOM 436 CA GLU A 29 -4.599 -0.472 -1.558 1.00 0.00 C ATOM 437 C GLU A 29 -6.018 -0.685 -2.078 1.00 0.00 C ATOM 438 O GLU A 29 -6.806 -1.412 -1.474 1.00 0.00 O ATOM 439 CB GLU A 29 -4.512 0.843 -0.786 1.00 0.00 C ATOM 440 CG GLU A 29 -3.359 0.892 0.204 1.00 0.00 C ATOM 441 CD GLU A 29 -2.006 0.920 -0.478 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.535 2.026 -0.818 1.00 0.00 O ATOM 443 OE2 GLU A 29 -1.418 -0.164 -0.674 1.00 0.00 O ATOM 0 H GLU A 29 -3.202 0.444 -2.813 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.361 -1.302 -0.893 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.407 1.664 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.447 1.003 -0.250 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.463 1.776 0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.412 0.024 0.862 1.00 0.00 H new ATOM 450 N LYS A 30 -6.336 -0.049 -3.201 1.00 0.00 N ATOM 451 CA LYS A 30 -7.661 -0.172 -3.803 1.00 0.00 C ATOM 452 C LYS A 30 -7.867 -1.568 -4.383 1.00 0.00 C ATOM 453 O LYS A 30 -8.993 -2.059 -4.459 1.00 0.00 O ATOM 454 CB LYS A 30 -7.843 0.879 -4.901 1.00 0.00 C ATOM 455 CG LYS A 30 -9.210 0.847 -5.565 1.00 0.00 C ATOM 456 CD LYS A 30 -10.306 1.303 -4.615 1.00 0.00 C ATOM 457 CE LYS A 30 -11.663 1.315 -5.299 1.00 0.00 C ATOM 458 NZ LYS A 30 -12.048 -0.036 -5.792 1.00 0.00 N ATOM 0 H LYS A 30 -5.695 0.557 -3.713 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.405 -0.008 -3.023 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.681 1.868 -4.473 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.077 0.731 -5.662 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.202 1.488 -6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.424 -0.165 -5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.339 0.641 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -10.075 2.301 -4.243 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.418 1.676 -4.601 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.642 2.014 -6.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -13.020 -0.007 -6.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.399 -0.327 -6.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.994 -0.719 -5.010 1.00 0.00 H new ATOM 472 N GLU A 31 -6.771 -2.202 -4.788 1.00 0.00 N ATOM 473 CA GLU A 31 -6.827 -3.539 -5.366 1.00 0.00 C ATOM 474 C GLU A 31 -7.109 -4.586 -4.295 1.00 0.00 C ATOM 475 O GLU A 31 -8.017 -5.405 -4.438 1.00 0.00 O ATOM 476 CB GLU A 31 -5.514 -3.863 -6.081 1.00 0.00 C ATOM 477 CG GLU A 31 -5.538 -5.184 -6.832 1.00 0.00 C ATOM 478 CD GLU A 31 -4.236 -5.466 -7.556 1.00 0.00 C ATOM 479 OE1 GLU A 31 -4.091 -5.016 -8.711 1.00 0.00 O ATOM 480 OE2 GLU A 31 -3.362 -6.137 -6.967 1.00 0.00 O ATOM 0 H GLU A 31 -5.832 -1.810 -4.726 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.642 -3.560 -6.090 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.285 -3.061 -6.782 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.707 -3.886 -5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.742 -5.993 -6.131 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.356 -5.173 -7.553 1.00 0.00 H new ATOM 487 N GLU A 32 -6.326 -4.553 -3.220 1.00 0.00 N ATOM 488 CA GLU A 32 -6.495 -5.505 -2.126 1.00 0.00 C ATOM 489 C GLU A 32 -7.836 -5.305 -1.425 1.00 0.00 C ATOM 490 O GLU A 32 -8.497 -6.273 -1.042 1.00 0.00 O ATOM 491 CB GLU A 32 -5.351 -5.367 -1.118 1.00 0.00 C ATOM 492 CG GLU A 32 -5.213 -3.971 -0.533 1.00 0.00 C ATOM 493 CD GLU A 32 -3.997 -3.831 0.363 1.00 0.00 C ATOM 494 OE1 GLU A 32 -2.907 -3.519 -0.159 1.00 0.00 O ATOM 495 OE2 GLU A 32 -4.135 -4.036 1.588 1.00 0.00 O ATOM 0 H GLU A 32 -5.571 -3.880 -3.083 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.477 -6.509 -2.550 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.507 -6.077 -0.306 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.415 -5.641 -1.605 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.147 -3.246 -1.344 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.110 -3.730 0.038 1.00 0.00 H new ATOM 502 N ARG A 33 -8.237 -4.047 -1.262 1.00 0.00 N ATOM 503 CA ARG A 33 -9.500 -3.728 -0.608 1.00 0.00 C ATOM 504 C ARG A 33 -10.680 -4.215 -1.442 1.00 0.00 C ATOM 505 O ARG A 33 -11.573 -4.894 -0.935 1.00 0.00 O ATOM 506 CB ARG A 33 -9.615 -2.220 -0.367 1.00 0.00 C ATOM 507 CG ARG A 33 -10.782 -1.836 0.528 1.00 0.00 C ATOM 508 CD ARG A 33 -10.859 -0.332 0.732 1.00 0.00 C ATOM 509 NE ARG A 33 -11.186 0.375 -0.505 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.696 1.603 -0.540 1.00 0.00 C ATOM 511 NH1 ARG A 33 -11.938 2.258 0.589 1.00 0.00 N ATOM 512 NH2 ARG A 33 -11.966 2.177 -1.705 1.00 0.00 N ATOM 0 H ARG A 33 -7.706 -3.234 -1.574 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.520 -4.240 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.689 -1.860 0.082 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.721 -1.714 -1.326 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.713 -2.192 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.678 -2.330 1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.612 -0.107 1.487 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.905 0.031 1.115 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.013 -0.100 -1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.733 1.820 1.487 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.329 3.200 0.559 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.783 1.677 -2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.357 3.119 -1.731 1.00 0.00 H new ATOM 526 N ASP A 34 -10.676 -3.864 -2.726 1.00 0.00 N ATOM 527 CA ASP A 34 -11.745 -4.270 -3.632 1.00 0.00 C ATOM 528 C ASP A 34 -11.904 -5.785 -3.630 1.00 0.00 C ATOM 529 O ASP A 34 -13.017 -6.301 -3.531 1.00 0.00 O ATOM 530 CB ASP A 34 -11.459 -3.776 -5.052 1.00 0.00 C ATOM 531 CG ASP A 34 -12.481 -4.278 -6.053 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.531 -3.621 -6.211 1.00 0.00 O ATOM 533 OD2 ASP A 34 -12.233 -5.330 -6.679 1.00 0.00 O ATOM 0 H ASP A 34 -9.945 -3.300 -3.161 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.675 -3.821 -3.283 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.451 -2.686 -5.060 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.465 -4.105 -5.355 1.00 0.00 H new ATOM 538 N THR A 35 -10.782 -6.491 -3.738 1.00 0.00 N ATOM 539 CA THR A 35 -10.795 -7.948 -3.741 1.00 0.00 C ATOM 540 C THR A 35 -11.426 -8.481 -2.460 1.00 0.00 C ATOM 541 O THR A 35 -12.232 -9.412 -2.493 1.00 0.00 O ATOM 542 CB THR A 35 -9.374 -8.524 -3.878 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.730 -7.975 -5.033 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.413 -10.041 -3.987 1.00 0.00 C ATOM 0 H THR A 35 -9.854 -6.077 -3.824 1.00 0.00 H new ATOM 0 HA THR A 35 -11.386 -8.263 -4.601 1.00 0.00 H new ATOM 0 HB THR A 35 -8.810 -8.253 -2.986 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.407 -7.073 -4.829 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.397 -10.425 -4.083 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.876 -10.458 -3.093 1.00 0.00 H new ATOM 0 HG23 THR A 35 -9.994 -10.328 -4.864 1.00 0.00 H new ATOM 552 N CYS A 36 -11.053 -7.879 -1.335 1.00 0.00 N ATOM 553 CA CYS A 36 -11.583 -8.284 -0.038 1.00 0.00 C ATOM 554 C CYS A 36 -13.103 -8.171 -0.013 1.00 0.00 C ATOM 555 O CYS A 36 -13.791 -9.042 0.517 1.00 0.00 O ATOM 556 CB CYS A 36 -10.977 -7.423 1.073 1.00 0.00 C ATOM 557 SG CYS A 36 -11.583 -7.821 2.729 1.00 0.00 S ATOM 0 H CYS A 36 -10.386 -7.109 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.312 -9.326 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.893 -7.538 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.189 -6.375 0.862 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.629 -7.644 3.594 1.00 0.00 H new ATOM 563 N ILE A 37 -13.621 -7.090 -0.590 1.00 0.00 N ATOM 564 CA ILE A 37 -15.062 -6.866 -0.635 1.00 0.00 C ATOM 565 C ILE A 37 -15.741 -7.857 -1.576 1.00 0.00 C ATOM 566 O ILE A 37 -16.886 -8.250 -1.357 1.00 0.00 O ATOM 567 CB ILE A 37 -15.394 -5.427 -1.085 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.688 -4.412 -0.181 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.900 -5.200 -1.071 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.860 -2.976 -0.630 1.00 0.00 C ATOM 0 H ILE A 37 -13.066 -6.357 -1.032 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.440 -7.015 0.377 1.00 0.00 H new ATOM 0 HB ILE A 37 -15.036 -5.289 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.071 -4.515 0.834 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.624 -4.648 -0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.117 -4.181 -1.391 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.380 -5.904 -1.751 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.282 -5.353 -0.061 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.333 -2.314 0.058 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.451 -2.857 -1.633 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.920 -2.722 -0.638 1.00 0.00 H new ATOM 582 N LEU A 38 -15.026 -8.261 -2.623 1.00 0.00 N ATOM 583 CA LEU A 38 -15.566 -9.206 -3.595 1.00 0.00 C ATOM 584 C LEU A 38 -15.750 -10.589 -2.977 1.00 0.00 C ATOM 585 O LEU A 38 -16.750 -11.262 -3.232 1.00 0.00 O ATOM 586 CB LEU A 38 -14.651 -9.298 -4.818 1.00 0.00 C ATOM 587 CG LEU A 38 -14.637 -8.057 -5.714 1.00 0.00 C ATOM 588 CD1 LEU A 38 -13.630 -8.224 -6.838 1.00 0.00 C ATOM 589 CD2 LEU A 38 -16.025 -7.787 -6.278 1.00 0.00 C ATOM 0 H LEU A 38 -14.075 -7.950 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.543 -8.838 -3.908 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -13.634 -9.493 -4.478 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.956 -10.156 -5.417 1.00 0.00 H new ATOM 0 HG LEU A 38 -14.340 -7.201 -5.109 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.633 -7.332 -7.465 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.635 -8.367 -6.417 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -13.898 -9.092 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -15.994 -6.901 -6.912 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.351 -8.644 -6.867 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.725 -7.623 -5.459 1.00 0.00 H new ATOM 601 N PHE A 39 -14.783 -11.011 -2.166 1.00 0.00 N ATOM 602 CA PHE A 39 -14.847 -12.320 -1.520 1.00 0.00 C ATOM 603 C PHE A 39 -15.520 -12.235 -0.151 1.00 0.00 C ATOM 604 O PHE A 39 -16.605 -12.781 0.049 1.00 0.00 O ATOM 605 CB PHE A 39 -13.444 -12.915 -1.376 1.00 0.00 C ATOM 606 CG PHE A 39 -12.825 -13.329 -2.682 1.00 0.00 C ATOM 607 CD1 PHE A 39 -13.215 -14.503 -3.308 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.853 -12.546 -3.282 1.00 0.00 C ATOM 609 CE1 PHE A 39 -12.647 -14.888 -4.508 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.281 -12.925 -4.482 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.678 -14.097 -5.095 1.00 0.00 C ATOM 0 H PHE A 39 -13.949 -10.469 -1.941 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.449 -12.971 -2.154 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.797 -12.183 -0.893 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.493 -13.781 -0.716 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.972 -15.124 -2.852 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.538 -11.629 -2.807 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.960 -15.805 -4.986 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.524 -12.305 -4.940 1.00 0.00 H new ATOM 0 HZ PHE A 39 -11.232 -14.395 -6.032 1.00 0.00 H new ATOM 621 N ASN A 40 -14.872 -11.552 0.789 1.00 0.00 N ATOM 622 CA ASN A 40 -15.415 -11.409 2.137 1.00 0.00 C ATOM 623 C ASN A 40 -16.700 -10.587 2.129 1.00 0.00 C ATOM 624 O ASN A 40 -17.756 -11.065 2.542 1.00 0.00 O ATOM 625 CB ASN A 40 -14.388 -10.753 3.063 1.00 0.00 C ATOM 626 CG ASN A 40 -13.126 -11.579 3.210 1.00 0.00 C ATOM 627 OD1 ASN A 40 -13.013 -12.405 4.115 1.00 0.00 O ATOM 628 ND2 ASN A 40 -12.167 -11.358 2.318 1.00 0.00 N ATOM 0 H ASN A 40 -13.974 -11.091 0.643 1.00 0.00 H new ATOM 0 HA ASN A 40 -15.645 -12.408 2.508 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -14.130 -9.768 2.674 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -14.835 -10.601 4.045 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.294 -11.883 2.367 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -12.304 -10.663 1.584 1.00 0.00 H new ATOM 635 N GLY A 41 -16.603 -9.350 1.653 1.00 0.00 N ATOM 636 CA GLY A 41 -17.764 -8.482 1.603 1.00 0.00 C ATOM 637 C GLY A 41 -17.496 -7.117 2.206 1.00 0.00 C ATOM 638 O GLY A 41 -16.380 -6.832 2.641 1.00 0.00 O ATOM 0 H GLY A 41 -15.741 -8.934 1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.079 -8.362 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.590 -8.955 2.135 1.00 0.00 H new ATOM 642 N GLN A 42 -18.522 -6.272 2.229 1.00 0.00 N ATOM 643 CA GLN A 42 -18.395 -4.929 2.783 1.00 0.00 C ATOM 644 C GLN A 42 -19.002 -4.856 4.181 1.00 0.00 C ATOM 645 O GLN A 42 -18.839 -3.861 4.888 1.00 0.00 O ATOM 646 CB GLN A 42 -19.074 -3.911 1.865 1.00 0.00 C ATOM 647 CG GLN A 42 -20.550 -4.192 1.632 1.00 0.00 C ATOM 648 CD GLN A 42 -21.189 -3.213 0.666 1.00 0.00 C ATOM 649 OE1 GLN A 42 -22.377 -2.908 0.772 1.00 0.00 O ATOM 650 NE2 GLN A 42 -20.405 -2.716 -0.286 1.00 0.00 N ATOM 0 H GLN A 42 -19.451 -6.494 1.870 1.00 0.00 H new ATOM 0 HA GLN A 42 -17.334 -4.692 2.856 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -18.966 -2.916 2.297 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -18.559 -3.900 0.905 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -20.666 -5.205 1.246 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -21.078 -4.152 2.585 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -19.425 -2.996 -0.338 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -20.783 -2.055 -0.965 1.00 0.00 H new ATOM 659 N ASP A 43 -19.702 -5.916 4.572 1.00 0.00 N ATOM 660 CA ASP A 43 -20.329 -5.975 5.887 1.00 0.00 C ATOM 661 C ASP A 43 -19.383 -6.602 6.906 1.00 0.00 C ATOM 662 O ASP A 43 -19.727 -6.753 8.078 1.00 0.00 O ATOM 663 CB ASP A 43 -21.632 -6.775 5.822 1.00 0.00 C ATOM 664 CG ASP A 43 -22.644 -6.158 4.876 1.00 0.00 C ATOM 665 OD1 ASP A 43 -23.402 -5.268 5.315 1.00 0.00 O ATOM 666 OD2 ASP A 43 -22.680 -6.567 3.695 1.00 0.00 O ATOM 0 H ASP A 43 -19.849 -6.745 3.997 1.00 0.00 H new ATOM 0 HA ASP A 43 -20.556 -4.956 6.202 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -21.414 -7.794 5.502 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -22.065 -6.840 6.820 1.00 0.00 H new ATOM 719 N CYS A 47 -12.202 -7.610 8.638 1.00 0.00 N ATOM 720 CA CYS A 47 -11.437 -7.328 7.428 1.00 0.00 C ATOM 721 C CYS A 47 -11.332 -5.826 7.192 1.00 0.00 C ATOM 722 O CYS A 47 -10.888 -5.383 6.132 1.00 0.00 O ATOM 723 CB CYS A 47 -12.083 -7.999 6.215 1.00 0.00 C ATOM 724 SG CYS A 47 -12.064 -9.805 6.273 1.00 0.00 S ATOM 0 HA CYS A 47 -10.434 -7.732 7.564 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.116 -7.660 6.133 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -11.567 -7.670 5.313 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.098 -10.270 5.638 1.00 0.00 H new ATOM 730 N LYS A 48 -11.742 -5.048 8.188 1.00 0.00 N ATOM 731 CA LYS A 48 -11.695 -3.593 8.092 1.00 0.00 C ATOM 732 C LYS A 48 -10.253 -3.100 8.012 1.00 0.00 C ATOM 733 O LYS A 48 -10.006 -1.929 7.729 1.00 0.00 O ATOM 734 CB LYS A 48 -12.405 -2.960 9.291 1.00 0.00 C ATOM 735 CG LYS A 48 -11.752 -3.279 10.624 1.00 0.00 C ATOM 736 CD LYS A 48 -12.594 -2.782 11.788 1.00 0.00 C ATOM 737 CE LYS A 48 -11.900 -3.028 13.118 1.00 0.00 C ATOM 738 NZ LYS A 48 -11.526 -4.458 13.292 1.00 0.00 N ATOM 0 H LYS A 48 -12.111 -5.400 9.071 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.209 -3.294 7.179 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.430 -1.878 9.158 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -13.440 -3.302 9.312 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.607 -4.356 10.711 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.764 -2.820 10.666 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -12.789 -1.716 11.669 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.561 -3.286 11.781 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -11.005 -2.408 13.181 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.557 -2.723 13.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -11.244 -4.626 14.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.340 -5.061 13.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -10.732 -4.688 12.661 1.00 0.00 H new ATOM 752 N GLU A 49 -9.306 -4.001 8.265 1.00 0.00 N ATOM 753 CA GLU A 49 -7.890 -3.656 8.211 1.00 0.00 C ATOM 754 C GLU A 49 -7.526 -3.085 6.845 1.00 0.00 C ATOM 755 O GLU A 49 -6.767 -2.120 6.746 1.00 0.00 O ATOM 756 CB GLU A 49 -7.030 -4.886 8.512 1.00 0.00 C ATOM 757 CG GLU A 49 -7.346 -6.080 7.628 1.00 0.00 C ATOM 758 CD GLU A 49 -6.536 -7.309 7.993 1.00 0.00 C ATOM 759 OE1 GLU A 49 -5.409 -7.454 7.472 1.00 0.00 O ATOM 760 OE2 GLU A 49 -7.027 -8.127 8.798 1.00 0.00 O ATOM 0 H GLU A 49 -9.495 -4.973 8.509 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.695 -2.896 8.967 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.979 -4.623 8.391 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.169 -5.170 9.555 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.408 -6.313 7.706 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.152 -5.818 6.588 1.00 0.00 H new ATOM 767 N PHE A 50 -8.073 -3.685 5.792 1.00 0.00 N ATOM 768 CA PHE A 50 -7.815 -3.226 4.433 1.00 0.00 C ATOM 769 C PHE A 50 -8.412 -1.839 4.222 1.00 0.00 C ATOM 770 O PHE A 50 -7.865 -1.019 3.483 1.00 0.00 O ATOM 771 CB PHE A 50 -8.398 -4.209 3.415 1.00 0.00 C ATOM 772 CG PHE A 50 -7.764 -5.570 3.463 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.530 -5.795 2.872 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.400 -6.624 4.099 1.00 0.00 C ATOM 775 CE1 PHE A 50 -5.943 -7.045 2.914 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.818 -7.877 4.144 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.588 -8.088 3.551 1.00 0.00 C ATOM 0 H PHE A 50 -8.697 -4.489 5.855 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.736 -3.172 4.287 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.469 -4.310 3.592 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.277 -3.796 2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -6.022 -4.983 2.373 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.361 -6.465 4.565 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.981 -7.207 2.450 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.324 -8.690 4.642 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.132 -9.066 3.585 1.00 0.00 H new ATOM 787 N ILE A 51 -9.538 -1.586 4.882 1.00 0.00 N ATOM 788 CA ILE A 51 -10.218 -0.302 4.778 1.00 0.00 C ATOM 789 C ILE A 51 -9.384 0.808 5.408 1.00 0.00 C ATOM 790 O ILE A 51 -9.067 1.804 4.758 1.00 0.00 O ATOM 791 CB ILE A 51 -11.602 -0.341 5.455 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.467 -1.438 4.826 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.287 1.016 5.345 1.00 0.00 C ATOM 794 CD1 ILE A 51 -13.784 -1.658 5.538 1.00 0.00 C ATOM 0 H ILE A 51 -9.999 -2.257 5.496 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.351 -0.097 3.716 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.469 -0.570 6.512 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.665 -1.180 3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.906 -2.373 4.821 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.263 0.971 5.828 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.675 1.773 5.834 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.414 1.275 4.294 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.341 -2.449 5.036 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.595 -1.947 6.572 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.366 -0.736 5.520 1.00 0.00 H new ATOM 806 N GLU A 52 -9.035 0.632 6.680 1.00 0.00 N ATOM 807 CA GLU A 52 -8.235 1.619 7.394 1.00 0.00 C ATOM 808 C GLU A 52 -6.899 1.834 6.692 1.00 0.00 C ATOM 809 O GLU A 52 -6.362 2.941 6.687 1.00 0.00 O ATOM 810 CB GLU A 52 -8.008 1.180 8.843 1.00 0.00 C ATOM 811 CG GLU A 52 -7.217 -0.110 8.975 1.00 0.00 C ATOM 812 CD GLU A 52 -6.976 -0.500 10.420 1.00 0.00 C ATOM 813 OE1 GLU A 52 -5.984 -0.020 11.008 1.00 0.00 O ATOM 814 OE2 GLU A 52 -7.779 -1.287 10.964 1.00 0.00 O ATOM 0 H GLU A 52 -9.294 -0.184 7.235 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.781 2.563 7.399 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.483 1.973 9.375 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -8.975 1.054 9.331 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -7.753 -0.914 8.470 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -6.259 0.002 8.468 1.00 0.00 H new ATOM 821 N LYS A 53 -6.366 0.766 6.102 1.00 0.00 N ATOM 822 CA LYS A 53 -5.099 0.846 5.388 1.00 0.00 C ATOM 823 C LYS A 53 -5.228 1.774 4.186 1.00 0.00 C ATOM 824 O LYS A 53 -4.376 2.632 3.957 1.00 0.00 O ATOM 825 CB LYS A 53 -4.653 -0.541 4.937 1.00 0.00 C ATOM 826 CG LYS A 53 -3.363 -0.535 4.131 1.00 0.00 C ATOM 827 CD LYS A 53 -2.965 -1.938 3.697 1.00 0.00 C ATOM 828 CE LYS A 53 -2.630 -2.824 4.886 1.00 0.00 C ATOM 829 NZ LYS A 53 -2.208 -4.188 4.462 1.00 0.00 N ATOM 0 H LYS A 53 -6.792 -0.161 6.106 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.346 1.250 6.064 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.520 -1.174 5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.444 -0.990 4.337 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.486 0.097 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.563 -0.098 4.728 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.779 -2.387 3.127 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.103 -1.882 3.032 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.833 -2.363 5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.500 -2.900 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -1.989 -4.760 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -2.978 -4.639 3.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.363 -4.118 3.860 1.00 0.00 H new ATOM 843 N TYR A 54 -6.301 1.592 3.421 1.00 0.00 N ATOM 844 CA TYR A 54 -6.554 2.423 2.250 1.00 0.00 C ATOM 845 C TYR A 54 -6.838 3.857 2.677 1.00 0.00 C ATOM 846 O TYR A 54 -6.563 4.804 1.941 1.00 0.00 O ATOM 847 CB TYR A 54 -7.740 1.867 1.454 1.00 0.00 C ATOM 848 CG TYR A 54 -8.173 2.744 0.296 1.00 0.00 C ATOM 849 CD1 TYR A 54 -9.117 3.750 0.475 1.00 0.00 C ATOM 850 CD2 TYR A 54 -7.641 2.565 -0.975 1.00 0.00 C ATOM 851 CE1 TYR A 54 -9.516 4.550 -0.578 1.00 0.00 C ATOM 852 CE2 TYR A 54 -8.036 3.362 -2.033 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.972 4.354 -1.829 1.00 0.00 C ATOM 854 OH TYR A 54 -9.367 5.149 -2.880 1.00 0.00 O ATOM 0 H TYR A 54 -7.008 0.877 3.592 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.668 2.413 1.615 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.476 0.881 1.071 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.585 1.731 2.129 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -9.545 3.908 1.454 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.907 1.790 -1.139 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -10.251 5.326 -0.422 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -7.613 3.209 -3.015 1.00 0.00 H new ATOM 0 HH TYR A 54 -8.914 6.016 -2.823 1.00 0.00 H new ATOM 864 N LYS A 55 -7.390 4.004 3.878 1.00 0.00 N ATOM 865 CA LYS A 55 -7.725 5.315 4.417 1.00 0.00 C ATOM 866 C LYS A 55 -6.467 6.145 4.659 1.00 0.00 C ATOM 867 O LYS A 55 -6.355 7.275 4.179 1.00 0.00 O ATOM 868 CB LYS A 55 -8.507 5.154 5.724 1.00 0.00 C ATOM 869 CG LYS A 55 -9.145 6.440 6.220 1.00 0.00 C ATOM 870 CD LYS A 55 -10.067 6.176 7.400 1.00 0.00 C ATOM 871 CE LYS A 55 -10.698 7.460 7.911 1.00 0.00 C ATOM 872 NZ LYS A 55 -9.675 8.422 8.406 1.00 0.00 N ATOM 0 H LYS A 55 -7.615 3.226 4.498 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.343 5.839 3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.286 4.405 5.580 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.836 4.772 6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.367 7.145 6.513 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.709 6.905 5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.850 5.478 7.103 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -9.504 5.701 8.204 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.276 7.924 7.112 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -11.396 7.227 8.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -10.141 9.172 8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.992 7.922 9.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.176 8.845 7.597 1.00 0.00 H new ATOM 886 N GLU A 56 -5.521 5.577 5.400 1.00 0.00 N ATOM 887 CA GLU A 56 -4.273 6.264 5.705 1.00 0.00 C ATOM 888 C GLU A 56 -3.423 6.434 4.449 1.00 0.00 C ATOM 889 O GLU A 56 -2.799 7.477 4.248 1.00 0.00 O ATOM 890 CB GLU A 56 -3.489 5.499 6.774 1.00 0.00 C ATOM 891 CG GLU A 56 -3.216 4.048 6.414 1.00 0.00 C ATOM 892 CD GLU A 56 -2.435 3.320 7.490 1.00 0.00 C ATOM 893 OE1 GLU A 56 -3.065 2.838 8.456 1.00 0.00 O ATOM 894 OE2 GLU A 56 -1.196 3.233 7.370 1.00 0.00 O ATOM 0 H GLU A 56 -5.596 4.642 5.800 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.518 7.254 6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.539 6.006 6.947 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.044 5.533 7.712 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.163 3.534 6.246 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.661 4.008 5.477 1.00 0.00 H new ATOM 901 N CYS A 57 -3.403 5.406 3.606 1.00 0.00 N ATOM 902 CA CYS A 57 -2.633 5.452 2.370 1.00 0.00 C ATOM 903 C CYS A 57 -3.182 6.529 1.444 1.00 0.00 C ATOM 904 O CYS A 57 -2.440 7.140 0.674 1.00 0.00 O ATOM 905 CB CYS A 57 -2.656 4.093 1.671 1.00 0.00 C ATOM 906 SG CYS A 57 -1.733 2.803 2.537 1.00 0.00 S ATOM 0 H CYS A 57 -3.910 4.534 3.757 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.600 5.696 2.618 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.691 3.771 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.247 4.206 0.667 1.00 0.00 H new ATOM 0 HG CYS A 57 -2.484 2.276 3.458 1.00 0.00 H new ATOM 912 N MET A 58 -4.491 6.757 1.525 1.00 0.00 N ATOM 913 CA MET A 58 -5.138 7.770 0.704 1.00 0.00 C ATOM 914 C MET A 58 -4.797 9.160 1.226 1.00 0.00 C ATOM 915 O MET A 58 -4.554 10.087 0.453 1.00 0.00 O ATOM 916 CB MET A 58 -6.654 7.565 0.700 1.00 0.00 C ATOM 917 CG MET A 58 -7.403 8.491 -0.248 1.00 0.00 C ATOM 918 SD MET A 58 -7.265 7.992 -1.977 1.00 0.00 S ATOM 919 CE MET A 58 -5.804 8.892 -2.491 1.00 0.00 C ATOM 0 H MET A 58 -5.121 6.254 2.150 1.00 0.00 H new ATOM 0 HA MET A 58 -4.773 7.677 -0.319 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.870 6.532 0.428 1.00 0.00 H new ATOM 0 HB3 MET A 58 -7.033 7.714 1.711 1.00 0.00 H new ATOM 0 HG2 MET A 58 -8.456 8.517 0.034 1.00 0.00 H new ATOM 0 HG3 MET A 58 -7.018 9.505 -0.136 1.00 0.00 H new ATOM 0 HE1 MET A 58 -5.986 9.359 -3.459 1.00 0.00 H new ATOM 0 HE2 MET A 58 -5.573 9.662 -1.755 1.00 0.00 H new ATOM 0 HE3 MET A 58 -4.963 8.204 -2.573 1.00 0.00 H new ATOM 929 N LYS A 59 -4.782 9.293 2.550 1.00 0.00 N ATOM 930 CA LYS A 59 -4.455 10.562 3.189 1.00 0.00 C ATOM 931 C LYS A 59 -2.974 10.878 3.020 1.00 0.00 C ATOM 932 O LYS A 59 -2.562 12.036 3.108 1.00 0.00 O ATOM 933 CB LYS A 59 -4.813 10.518 4.677 1.00 0.00 C ATOM 934 CG LYS A 59 -6.306 10.591 4.950 1.00 0.00 C ATOM 935 CD LYS A 59 -6.865 11.976 4.651 1.00 0.00 C ATOM 936 CE LYS A 59 -6.355 13.012 5.641 1.00 0.00 C ATOM 937 NZ LYS A 59 -6.684 12.649 7.048 1.00 0.00 N ATOM 0 H LYS A 59 -4.993 8.536 3.200 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.039 11.348 2.709 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -4.418 9.598 5.109 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.319 11.346 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.824 9.850 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.498 10.338 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.586 12.271 3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.954 11.945 4.685 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.275 13.113 5.536 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.790 13.983 5.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.016 13.494 7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.431 11.926 7.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -5.835 12.274 7.517 1.00 0.00 H new ATOM 951 N GLY A 60 -2.179 9.838 2.783 1.00 0.00 N ATOM 952 CA GLY A 60 -0.751 10.017 2.602 1.00 0.00 C ATOM 953 C GLY A 60 -0.429 10.975 1.473 1.00 0.00 C ATOM 954 O GLY A 60 0.332 11.925 1.654 1.00 0.00 O ATOM 0 H GLY A 60 -2.501 8.873 2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.314 10.391 3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.289 9.051 2.398 1.00 0.00 H new ATOM 958 N TYR A 61 -1.011 10.723 0.304 1.00 0.00 N ATOM 959 CA TYR A 61 -0.786 11.571 -0.859 1.00 0.00 C ATOM 960 C TYR A 61 -1.462 12.929 -0.682 1.00 0.00 C ATOM 961 O TYR A 61 -0.878 13.966 -0.995 1.00 0.00 O ATOM 962 CB TYR A 61 -1.304 10.883 -2.121 1.00 0.00 C ATOM 963 CG TYR A 61 -0.548 9.621 -2.472 1.00 0.00 C ATOM 964 CD1 TYR A 61 -0.756 8.444 -1.764 1.00 0.00 C ATOM 965 CD2 TYR A 61 0.374 9.609 -3.509 1.00 0.00 C ATOM 966 CE1 TYR A 61 -0.065 7.290 -2.081 1.00 0.00 C ATOM 967 CE2 TYR A 61 1.068 8.459 -3.833 1.00 0.00 C ATOM 968 CZ TYR A 61 0.846 7.303 -3.117 1.00 0.00 C ATOM 969 OH TYR A 61 1.536 6.155 -3.436 1.00 0.00 O ATOM 0 H TYR A 61 -1.641 9.938 0.138 1.00 0.00 H new ATOM 0 HA TYR A 61 0.287 11.735 -0.960 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -2.358 10.640 -1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -1.241 11.579 -2.957 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -1.469 8.431 -0.953 1.00 0.00 H new ATOM 0 HD2 TYR A 61 0.552 10.513 -4.072 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -0.237 6.383 -1.521 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.781 8.466 -4.644 1.00 0.00 H new ATOM 0 HH TYR A 61 2.137 6.333 -4.189 1.00 0.00 H new ATOM 979 N GLY A 62 -2.694 12.915 -0.177 1.00 0.00 N ATOM 980 CA GLY A 62 -3.420 14.154 0.035 1.00 0.00 C ATOM 981 C GLY A 62 -4.882 14.061 -0.366 1.00 0.00 C ATOM 982 O GLY A 62 -5.325 14.757 -1.279 1.00 0.00 O ATOM 0 H GLY A 62 -3.200 12.070 0.088 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.354 14.432 1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.942 14.951 -0.535 1.00 0.00 H new ATOM 986 N PHE A 63 -5.631 13.202 0.321 1.00 0.00 N ATOM 987 CA PHE A 63 -7.053 13.023 0.035 1.00 0.00 C ATOM 988 C PHE A 63 -7.704 12.122 1.080 1.00 0.00 C ATOM 989 O PHE A 63 -7.071 11.203 1.600 1.00 0.00 O ATOM 990 CB PHE A 63 -7.249 12.431 -1.363 1.00 0.00 C ATOM 991 CG PHE A 63 -8.632 12.635 -1.915 1.00 0.00 C ATOM 992 CD1 PHE A 63 -9.005 13.860 -2.445 1.00 0.00 C ATOM 993 CD2 PHE A 63 -9.557 11.603 -1.906 1.00 0.00 C ATOM 994 CE1 PHE A 63 -10.275 14.053 -2.955 1.00 0.00 C ATOM 995 CE2 PHE A 63 -10.829 11.790 -2.416 1.00 0.00 C ATOM 996 CZ PHE A 63 -11.188 13.016 -2.941 1.00 0.00 C ATOM 0 H PHE A 63 -5.278 12.619 1.080 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.532 14.002 0.072 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.526 12.880 -2.043 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.034 11.363 -1.329 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.295 14.674 -2.460 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -9.282 10.642 -1.496 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -10.553 15.013 -3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -11.541 10.978 -2.404 1.00 0.00 H new ATOM 0 HZ PHE A 63 -12.181 13.164 -3.340 1.00 0.00 H new ATOM 1006 N GLU A 64 -8.972 12.385 1.378 1.00 0.00 N ATOM 1007 CA GLU A 64 -9.704 11.599 2.367 1.00 0.00 C ATOM 1008 C GLU A 64 -10.204 10.283 1.775 1.00 0.00 C ATOM 1009 O GLU A 64 -9.542 9.251 1.887 1.00 0.00 O ATOM 1010 CB GLU A 64 -10.878 12.408 2.922 1.00 0.00 C ATOM 1011 CG GLU A 64 -10.456 13.692 3.618 1.00 0.00 C ATOM 1012 CD GLU A 64 -11.635 14.484 4.145 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -12.084 14.202 5.275 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -12.110 15.388 3.425 1.00 0.00 O ATOM 0 H GLU A 64 -9.514 13.135 0.950 1.00 0.00 H new ATOM 0 HA GLU A 64 -9.017 11.361 3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -11.558 12.653 2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -11.435 11.789 3.626 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.787 13.450 4.444 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -9.891 14.310 2.921 1.00 0.00 H new ATOM 1021 N VAL A 65 -11.375 10.326 1.147 1.00 0.00 N ATOM 1022 CA VAL A 65 -11.966 9.140 0.538 1.00 0.00 C ATOM 1023 C VAL A 65 -12.682 9.500 -0.765 1.00 0.00 C ATOM 1024 O VAL A 65 -13.397 10.501 -0.823 1.00 0.00 O ATOM 1025 CB VAL A 65 -12.966 8.452 1.495 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -13.659 7.283 0.811 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -12.264 7.988 2.764 1.00 0.00 C ATOM 0 H VAL A 65 -11.935 11.173 1.047 1.00 0.00 H new ATOM 0 HA VAL A 65 -11.151 8.447 0.326 1.00 0.00 H new ATOM 0 HB VAL A 65 -13.726 9.184 1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -14.357 6.817 1.506 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -14.203 7.643 -0.063 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -12.914 6.551 0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.986 7.507 3.424 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -11.478 7.278 2.506 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.825 8.847 3.272 1.00 0.00 H new