USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 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 156:sc= -0.97 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.721 K(o=-0.25,f=-0.98) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= -0.0341 (180deg=-0.252) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 82:sc= 1.3 USER MOD Single : A 42 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 47 CYS SG : rot 30:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -144:sc= -1.42 (180deg=-3.69!) USER MOD Single : A 53 LYS NZ :NH3+ 176:sc= -0.262 (180deg=-0.311) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 133:sc= 0.754 (180deg=-0.478) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 MET CE :methyl 178:sc= -4.89! (180deg=-4.91!) USER MOD Single : A 59 LYS NZ :NH3+ -166:sc= -0.0404 (180deg=-0.313) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.836 2.982 -5.009 1.00 0.00 N ATOM 400 CA LYS A 27 -3.018 2.252 -6.259 1.00 0.00 C ATOM 401 C LYS A 27 -3.210 0.751 -6.003 1.00 0.00 C ATOM 402 O LYS A 27 -4.177 0.163 -6.487 1.00 0.00 O ATOM 403 CB LYS A 27 -1.830 2.493 -7.198 1.00 0.00 C ATOM 404 CG LYS A 27 -1.938 1.761 -8.525 1.00 0.00 C ATOM 405 CD LYS A 27 -0.801 2.140 -9.462 1.00 0.00 C ATOM 406 CE LYS A 27 -0.853 1.344 -10.755 1.00 0.00 C ATOM 407 NZ LYS A 27 -0.650 -0.112 -10.519 1.00 0.00 N ATOM 0 HA LYS A 27 -3.922 2.626 -6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.742 3.562 -7.390 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.914 2.183 -6.696 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.925 0.685 -8.351 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.893 1.996 -8.995 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.854 3.205 -9.687 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.154 1.967 -8.965 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.816 1.502 -11.240 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.087 1.711 -11.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.439 -0.584 -11.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.145 -0.250 -9.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.514 -0.521 -10.108 1.00 0.00 H new ATOM 421 N PRO A 28 -2.300 0.105 -5.240 1.00 0.00 N ATOM 422 CA PRO A 28 -2.410 -1.324 -4.939 1.00 0.00 C ATOM 423 C PRO A 28 -3.425 -1.607 -3.833 1.00 0.00 C ATOM 424 O PRO A 28 -4.101 -2.636 -3.843 1.00 0.00 O ATOM 425 CB PRO A 28 -1.001 -1.687 -4.479 1.00 0.00 C ATOM 426 CG PRO A 28 -0.491 -0.443 -3.844 1.00 0.00 C ATOM 427 CD PRO A 28 -1.101 0.702 -4.612 1.00 0.00 C ATOM 0 HA PRO A 28 -2.759 -1.901 -5.795 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.014 -2.517 -3.773 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.375 -1.991 -5.318 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.772 -0.400 -2.792 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.597 -0.403 -3.885 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.364 1.530 -3.954 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.412 1.095 -5.359 1.00 0.00 H new ATOM 435 N GLU A 29 -3.524 -0.681 -2.882 1.00 0.00 N ATOM 436 CA GLU A 29 -4.445 -0.818 -1.765 1.00 0.00 C ATOM 437 C GLU A 29 -5.894 -0.855 -2.240 1.00 0.00 C ATOM 438 O GLU A 29 -6.759 -1.426 -1.576 1.00 0.00 O ATOM 439 CB GLU A 29 -4.242 0.342 -0.792 1.00 0.00 C ATOM 440 CG GLU A 29 -2.975 0.228 0.038 1.00 0.00 C ATOM 441 CD GLU A 29 -2.907 -1.065 0.827 1.00 0.00 C ATOM 442 OE1 GLU A 29 -3.575 -1.156 1.878 1.00 0.00 O ATOM 443 OE2 GLU A 29 -2.187 -1.987 0.391 1.00 0.00 O ATOM 0 H GLU A 29 -2.972 0.177 -2.867 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.236 -1.762 -1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.215 1.276 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.100 0.398 -0.123 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.108 0.294 -0.619 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.919 1.072 0.726 1.00 0.00 H new ATOM 450 N LYS A 30 -6.153 -0.244 -3.391 1.00 0.00 N ATOM 451 CA LYS A 30 -7.498 -0.210 -3.952 1.00 0.00 C ATOM 452 C LYS A 30 -7.901 -1.589 -4.467 1.00 0.00 C ATOM 453 O LYS A 30 -9.033 -2.033 -4.270 1.00 0.00 O ATOM 454 CB LYS A 30 -7.572 0.817 -5.085 1.00 0.00 C ATOM 455 CG LYS A 30 -8.958 0.958 -5.699 1.00 0.00 C ATOM 456 CD LYS A 30 -8.989 2.038 -6.770 1.00 0.00 C ATOM 457 CE LYS A 30 -8.778 3.424 -6.179 1.00 0.00 C ATOM 458 NZ LYS A 30 -8.750 4.479 -7.229 1.00 0.00 N ATOM 0 H LYS A 30 -5.449 0.234 -3.953 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.192 0.081 -3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.253 1.787 -4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.866 0.534 -5.866 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.263 0.006 -6.133 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.680 1.198 -4.918 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.216 1.837 -7.512 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.946 2.006 -7.291 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.576 3.641 -5.469 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.841 3.442 -5.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.604 5.408 -6.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.973 4.287 -7.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.653 4.480 -7.744 1.00 0.00 H new ATOM 472 N GLU A 31 -6.961 -2.260 -5.122 1.00 0.00 N ATOM 473 CA GLU A 31 -7.205 -3.589 -5.669 1.00 0.00 C ATOM 474 C GLU A 31 -7.350 -4.620 -4.554 1.00 0.00 C ATOM 475 O GLU A 31 -8.201 -5.507 -4.623 1.00 0.00 O ATOM 476 CB GLU A 31 -6.064 -3.993 -6.605 1.00 0.00 C ATOM 477 CG GLU A 31 -6.259 -5.354 -7.253 1.00 0.00 C ATOM 478 CD GLU A 31 -5.069 -5.774 -8.094 1.00 0.00 C ATOM 479 OE1 GLU A 31 -5.032 -5.418 -9.291 1.00 0.00 O ATOM 480 OE2 GLU A 31 -4.174 -6.460 -7.557 1.00 0.00 O ATOM 0 H GLU A 31 -6.020 -1.904 -5.288 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.137 -3.557 -6.233 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.962 -3.240 -7.386 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.130 -3.998 -6.044 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.433 -6.100 -6.478 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.151 -5.330 -7.879 1.00 0.00 H new ATOM 487 N GLU A 32 -6.514 -4.500 -3.526 1.00 0.00 N ATOM 488 CA GLU A 32 -6.549 -5.427 -2.400 1.00 0.00 C ATOM 489 C GLU A 32 -7.850 -5.292 -1.616 1.00 0.00 C ATOM 490 O GLU A 32 -8.521 -6.287 -1.338 1.00 0.00 O ATOM 491 CB GLU A 32 -5.355 -5.190 -1.474 1.00 0.00 C ATOM 492 CG GLU A 32 -4.014 -5.477 -2.128 1.00 0.00 C ATOM 493 CD GLU A 32 -2.851 -5.314 -1.170 1.00 0.00 C ATOM 494 OE1 GLU A 32 -2.588 -6.255 -0.391 1.00 0.00 O ATOM 495 OE2 GLU A 32 -2.202 -4.247 -1.199 1.00 0.00 O ATOM 0 H GLU A 32 -5.805 -3.771 -3.450 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.493 -6.439 -2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.370 -4.155 -1.133 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.461 -5.818 -0.590 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.016 -6.494 -2.521 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.877 -4.807 -2.977 1.00 0.00 H new ATOM 502 N ARG A 33 -8.201 -4.061 -1.263 1.00 0.00 N ATOM 503 CA ARG A 33 -9.424 -3.801 -0.509 1.00 0.00 C ATOM 504 C ARG A 33 -10.651 -4.281 -1.279 1.00 0.00 C ATOM 505 O ARG A 33 -11.515 -4.958 -0.723 1.00 0.00 O ATOM 506 CB ARG A 33 -9.553 -2.309 -0.197 1.00 0.00 C ATOM 507 CG ARG A 33 -10.837 -1.951 0.533 1.00 0.00 C ATOM 508 CD ARG A 33 -10.994 -0.447 0.687 1.00 0.00 C ATOM 509 NE ARG A 33 -12.297 -0.092 1.242 1.00 0.00 N ATOM 510 CZ ARG A 33 -12.833 1.121 1.152 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.178 2.096 0.536 1.00 0.00 N ATOM 512 NH2 ARG A 33 -14.027 1.360 1.678 1.00 0.00 N ATOM 0 H ARG A 33 -7.657 -3.227 -1.486 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.366 -4.355 0.428 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.702 -1.998 0.408 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.505 -1.746 -1.129 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.691 -2.352 -0.013 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.839 -2.420 1.517 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -10.206 -0.064 1.335 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.869 0.033 -0.284 1.00 0.00 H new ATOM 0 HE ARG A 33 -12.826 -0.817 1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.260 1.916 0.129 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.592 3.026 0.469 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -14.534 0.613 2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -14.438 2.291 1.609 1.00 0.00 H new ATOM 526 N ASP A 34 -10.722 -3.923 -2.558 1.00 0.00 N ATOM 527 CA ASP A 34 -11.849 -4.319 -3.399 1.00 0.00 C ATOM 528 C ASP A 34 -12.007 -5.836 -3.422 1.00 0.00 C ATOM 529 O ASP A 34 -13.099 -6.358 -3.190 1.00 0.00 O ATOM 530 CB ASP A 34 -11.662 -3.790 -4.822 1.00 0.00 C ATOM 531 CG ASP A 34 -12.789 -4.209 -5.747 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.846 -3.543 -5.734 1.00 0.00 O ATOM 533 OD2 ASP A 34 -12.614 -5.203 -6.483 1.00 0.00 O ATOM 0 H ASP A 34 -10.016 -3.362 -3.034 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.755 -3.886 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.601 -2.702 -4.797 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.715 -4.153 -5.220 1.00 0.00 H new ATOM 538 N THR A 35 -10.912 -6.537 -3.703 1.00 0.00 N ATOM 539 CA THR A 35 -10.926 -7.994 -3.753 1.00 0.00 C ATOM 540 C THR A 35 -11.480 -8.580 -2.458 1.00 0.00 C ATOM 541 O THR A 35 -12.359 -9.442 -2.482 1.00 0.00 O ATOM 542 CB THR A 35 -9.516 -8.560 -4.000 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.985 -8.037 -5.222 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.540 -10.081 -4.064 1.00 0.00 C ATOM 0 H THR A 35 -10.003 -6.118 -3.900 1.00 0.00 H new ATOM 0 HA THR A 35 -11.572 -8.278 -4.583 1.00 0.00 H new ATOM 0 HB THR A 35 -8.881 -8.259 -3.167 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.609 -7.147 -5.061 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.531 -10.454 -4.239 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.915 -10.479 -3.121 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.191 -10.401 -4.877 1.00 0.00 H new ATOM 552 N CYS A 36 -10.962 -8.103 -1.330 1.00 0.00 N ATOM 553 CA CYS A 36 -11.405 -8.576 -0.023 1.00 0.00 C ATOM 554 C CYS A 36 -12.913 -8.404 0.136 1.00 0.00 C ATOM 555 O CYS A 36 -13.626 -9.355 0.452 1.00 0.00 O ATOM 556 CB CYS A 36 -10.673 -7.821 1.089 1.00 0.00 C ATOM 557 SG CYS A 36 -11.119 -8.352 2.757 1.00 0.00 S ATOM 0 H CYS A 36 -10.235 -7.389 -1.295 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.170 -9.638 0.051 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.599 -7.948 0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.883 -6.756 0.990 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.151 -8.067 3.577 1.00 0.00 H new ATOM 563 N ILE A 37 -13.390 -7.184 -0.089 1.00 0.00 N ATOM 564 CA ILE A 37 -14.813 -6.884 0.026 1.00 0.00 C ATOM 565 C ILE A 37 -15.619 -7.655 -1.018 1.00 0.00 C ATOM 566 O ILE A 37 -16.831 -7.824 -0.882 1.00 0.00 O ATOM 567 CB ILE A 37 -15.081 -5.373 -0.135 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.213 -4.574 0.841 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.555 -5.062 0.087 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.263 -3.078 0.614 1.00 0.00 C ATOM 0 H ILE A 37 -12.811 -6.386 -0.352 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.128 -7.193 1.023 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.820 -5.083 -1.153 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -14.535 -4.789 1.860 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.180 -4.911 0.755 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -16.723 -3.991 -0.031 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.155 -5.606 -0.642 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -16.843 -5.366 1.093 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -13.624 -2.578 1.342 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -13.913 -2.851 -0.393 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.288 -2.727 0.729 1.00 0.00 H new ATOM 582 N LEU A 38 -14.938 -8.127 -2.057 1.00 0.00 N ATOM 583 CA LEU A 38 -15.593 -8.878 -3.122 1.00 0.00 C ATOM 584 C LEU A 38 -15.754 -10.350 -2.746 1.00 0.00 C ATOM 585 O LEU A 38 -16.707 -11.004 -3.170 1.00 0.00 O ATOM 586 CB LEU A 38 -14.797 -8.757 -4.423 1.00 0.00 C ATOM 587 CG LEU A 38 -15.434 -9.432 -5.639 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.791 -8.818 -5.946 1.00 0.00 C ATOM 589 CD2 LEU A 38 -14.515 -9.324 -6.843 1.00 0.00 C ATOM 0 H LEU A 38 -13.934 -8.003 -2.184 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.586 -8.453 -3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.655 -7.700 -4.647 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -13.807 -9.185 -4.266 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.583 -10.487 -5.409 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.226 -9.313 -6.814 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.450 -8.945 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -16.670 -7.755 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -14.981 -9.809 -7.701 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -14.337 -8.273 -7.072 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -13.566 -9.813 -6.621 1.00 0.00 H new ATOM 601 N PHE A 39 -14.821 -10.867 -1.949 1.00 0.00 N ATOM 602 CA PHE A 39 -14.869 -12.265 -1.526 1.00 0.00 C ATOM 603 C PHE A 39 -15.362 -12.401 -0.087 1.00 0.00 C ATOM 604 O PHE A 39 -15.536 -13.512 0.413 1.00 0.00 O ATOM 605 CB PHE A 39 -13.492 -12.916 -1.671 1.00 0.00 C ATOM 606 CG PHE A 39 -13.121 -13.222 -3.093 1.00 0.00 C ATOM 607 CD1 PHE A 39 -13.496 -14.422 -3.676 1.00 0.00 C ATOM 608 CD2 PHE A 39 -12.397 -12.312 -3.847 1.00 0.00 C ATOM 609 CE1 PHE A 39 -13.156 -14.708 -4.985 1.00 0.00 C ATOM 610 CE2 PHE A 39 -12.053 -12.593 -5.156 1.00 0.00 C ATOM 611 CZ PHE A 39 -12.434 -13.792 -5.725 1.00 0.00 C ATOM 0 H PHE A 39 -14.026 -10.342 -1.585 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.578 -12.779 -2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.739 -12.255 -1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.473 -13.839 -1.092 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.060 -15.142 -3.101 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.098 -11.372 -3.407 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.454 -15.646 -5.429 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.487 -11.876 -5.733 1.00 0.00 H new ATOM 0 HZ PHE A 39 -12.168 -14.013 -6.748 1.00 0.00 H new ATOM 621 N ASN A 40 -15.584 -11.269 0.577 1.00 0.00 N ATOM 622 CA ASN A 40 -16.061 -11.277 1.957 1.00 0.00 C ATOM 623 C ASN A 40 -17.368 -10.502 2.089 1.00 0.00 C ATOM 624 O ASN A 40 -18.244 -10.874 2.870 1.00 0.00 O ATOM 625 CB ASN A 40 -15.006 -10.684 2.893 1.00 0.00 C ATOM 626 CG ASN A 40 -13.825 -11.613 3.095 1.00 0.00 C ATOM 627 OD1 ASN A 40 -13.817 -12.433 4.013 1.00 0.00 O ATOM 628 ND2 ASN A 40 -12.822 -11.491 2.234 1.00 0.00 N ATOM 0 H ASN A 40 -15.442 -10.339 0.184 1.00 0.00 H new ATOM 0 HA ASN A 40 -16.244 -12.313 2.241 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -14.654 -9.736 2.485 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -15.462 -10.466 3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.002 -12.091 2.318 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -12.872 -10.797 1.488 1.00 0.00 H new ATOM 635 N GLY A 41 -17.492 -9.424 1.322 1.00 0.00 N ATOM 636 CA GLY A 41 -18.694 -8.615 1.371 1.00 0.00 C ATOM 637 C GLY A 41 -18.549 -7.420 2.292 1.00 0.00 C ATOM 638 O GLY A 41 -17.692 -7.410 3.176 1.00 0.00 O ATOM 0 H GLY A 41 -16.781 -9.097 0.668 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.937 -8.269 0.366 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -19.529 -9.230 1.707 1.00 0.00 H new ATOM 642 N GLN A 42 -19.389 -6.410 2.087 1.00 0.00 N ATOM 643 CA GLN A 42 -19.350 -5.204 2.906 1.00 0.00 C ATOM 644 C GLN A 42 -19.832 -5.491 4.325 1.00 0.00 C ATOM 645 O GLN A 42 -20.178 -6.626 4.654 1.00 0.00 O ATOM 646 CB GLN A 42 -20.207 -4.107 2.273 1.00 0.00 C ATOM 647 CG GLN A 42 -21.670 -4.491 2.117 1.00 0.00 C ATOM 648 CD GLN A 42 -22.506 -3.386 1.500 1.00 0.00 C ATOM 649 OE1 GLN A 42 -21.889 -2.585 0.636 1.00 0.00 O flip ATOM 650 NE2 GLN A 42 -23.695 -3.255 1.791 1.00 0.00 N flip ATOM 0 H GLN A 42 -20.105 -6.403 1.361 1.00 0.00 H new ATOM 0 HA GLN A 42 -18.316 -4.863 2.958 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -20.139 -3.207 2.884 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -19.799 -3.859 1.293 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -21.742 -5.384 1.497 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -22.080 -4.748 3.094 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -24.130 -3.892 2.459 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -24.245 -2.510 1.364 1.00 0.00 H new ATOM 659 N ASP A 43 -19.843 -4.453 5.162 1.00 0.00 N ATOM 660 CA ASP A 43 -20.282 -4.581 6.550 1.00 0.00 C ATOM 661 C ASP A 43 -19.361 -5.514 7.335 1.00 0.00 C ATOM 662 O ASP A 43 -19.623 -5.830 8.495 1.00 0.00 O ATOM 663 CB ASP A 43 -21.725 -5.091 6.609 1.00 0.00 C ATOM 664 CG ASP A 43 -22.298 -5.061 8.013 1.00 0.00 C ATOM 665 OD1 ASP A 43 -22.735 -3.977 8.453 1.00 0.00 O ATOM 666 OD2 ASP A 43 -22.310 -6.122 8.672 1.00 0.00 O ATOM 0 H ASP A 43 -19.551 -3.511 4.900 1.00 0.00 H new ATOM 0 HA ASP A 43 -20.237 -3.593 7.009 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -22.348 -4.483 5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -21.762 -6.111 6.227 1.00 0.00 H new ATOM 719 N CYS A 47 -12.506 -7.578 8.508 1.00 0.00 N ATOM 720 CA CYS A 47 -11.623 -7.321 7.376 1.00 0.00 C ATOM 721 C CYS A 47 -11.442 -5.823 7.157 1.00 0.00 C ATOM 722 O CYS A 47 -10.978 -5.390 6.103 1.00 0.00 O ATOM 723 CB CYS A 47 -12.187 -7.968 6.110 1.00 0.00 C ATOM 724 SG CYS A 47 -12.301 -9.771 6.189 1.00 0.00 S ATOM 0 HA CYS A 47 -10.649 -7.757 7.598 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.179 -7.560 5.918 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -11.559 -7.691 5.263 1.00 0.00 H new ATOM 0 HG CYS A 47 -12.495 -10.140 7.420 1.00 0.00 H new ATOM 730 N LYS A 48 -11.809 -5.039 8.166 1.00 0.00 N ATOM 731 CA LYS A 48 -11.691 -3.587 8.092 1.00 0.00 C ATOM 732 C LYS A 48 -10.229 -3.160 8.009 1.00 0.00 C ATOM 733 O LYS A 48 -9.928 -1.991 7.771 1.00 0.00 O ATOM 734 CB LYS A 48 -12.353 -2.939 9.307 1.00 0.00 C ATOM 735 CG LYS A 48 -13.841 -3.231 9.416 1.00 0.00 C ATOM 736 CD LYS A 48 -14.405 -2.802 10.762 1.00 0.00 C ATOM 737 CE LYS A 48 -14.615 -1.298 10.837 1.00 0.00 C ATOM 738 NZ LYS A 48 -13.327 -0.551 10.869 1.00 0.00 N ATOM 0 H LYS A 48 -12.191 -5.386 9.046 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.199 -3.254 7.187 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -11.855 -3.289 10.211 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.205 -1.860 9.259 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.372 -2.713 8.618 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.013 -4.298 9.273 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -15.354 -3.310 10.936 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -13.726 -3.114 11.556 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.201 -0.971 9.978 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -15.195 -1.058 11.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -13.423 0.280 11.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.576 -1.170 11.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -13.082 -0.240 9.907 1.00 0.00 H new ATOM 752 N GLU A 49 -9.325 -4.114 8.211 1.00 0.00 N ATOM 753 CA GLU A 49 -7.892 -3.840 8.166 1.00 0.00 C ATOM 754 C GLU A 49 -7.493 -3.179 6.848 1.00 0.00 C ATOM 755 O GLU A 49 -6.801 -2.161 6.841 1.00 0.00 O ATOM 756 CB GLU A 49 -7.098 -5.134 8.359 1.00 0.00 C ATOM 757 CG GLU A 49 -5.591 -4.936 8.321 1.00 0.00 C ATOM 758 CD GLU A 49 -4.828 -6.241 8.438 1.00 0.00 C ATOM 759 OE1 GLU A 49 -4.577 -6.683 9.579 1.00 0.00 O ATOM 760 OE2 GLU A 49 -4.480 -6.821 7.388 1.00 0.00 O ATOM 0 H GLU A 49 -9.560 -5.087 8.408 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.660 -3.150 8.977 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.373 -5.580 9.315 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.382 -5.844 7.582 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.317 -4.441 7.389 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.295 -4.272 9.133 1.00 0.00 H new ATOM 767 N PHE A 50 -7.934 -3.761 5.737 1.00 0.00 N ATOM 768 CA PHE A 50 -7.613 -3.229 4.417 1.00 0.00 C ATOM 769 C PHE A 50 -8.240 -1.855 4.198 1.00 0.00 C ATOM 770 O PHE A 50 -7.639 -0.986 3.567 1.00 0.00 O ATOM 771 CB PHE A 50 -8.079 -4.195 3.326 1.00 0.00 C ATOM 772 CG PHE A 50 -7.387 -5.526 3.372 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.085 -5.660 2.918 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.038 -6.644 3.871 1.00 0.00 C ATOM 775 CE1 PHE A 50 -5.444 -6.883 2.961 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.402 -7.870 3.916 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.103 -7.989 3.459 1.00 0.00 C ATOM 0 H PHE A 50 -8.514 -4.600 5.724 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.530 -3.118 4.361 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.154 -4.349 3.423 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.909 -3.739 2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.565 -4.798 2.526 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.053 -6.556 4.228 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.428 -6.974 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -7.919 -8.734 4.308 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.604 -8.946 3.492 1.00 0.00 H new ATOM 787 N ILE A 51 -9.446 -1.663 4.724 1.00 0.00 N ATOM 788 CA ILE A 51 -10.147 -0.392 4.573 1.00 0.00 C ATOM 789 C ILE A 51 -9.431 0.732 5.318 1.00 0.00 C ATOM 790 O ILE A 51 -9.321 1.849 4.812 1.00 0.00 O ATOM 791 CB ILE A 51 -11.601 -0.486 5.075 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.311 -1.672 4.415 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.341 0.814 4.788 1.00 0.00 C ATOM 794 CD1 ILE A 51 -13.712 -1.915 4.937 1.00 0.00 C ATOM 0 H ILE A 51 -9.956 -2.368 5.256 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.154 -0.164 3.507 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.594 -0.646 6.153 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.359 -1.502 3.339 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.715 -2.572 4.569 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.367 0.735 5.147 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.840 1.638 5.297 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.346 1.000 3.714 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.149 -2.770 4.422 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.671 -2.118 6.007 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.325 -1.032 4.758 1.00 0.00 H new ATOM 806 N GLU A 52 -8.949 0.431 6.518 1.00 0.00 N ATOM 807 CA GLU A 52 -8.245 1.419 7.329 1.00 0.00 C ATOM 808 C GLU A 52 -6.911 1.792 6.693 1.00 0.00 C ATOM 809 O GLU A 52 -6.571 2.971 6.582 1.00 0.00 O ATOM 810 CB GLU A 52 -8.021 0.884 8.745 1.00 0.00 C ATOM 811 CG GLU A 52 -9.309 0.649 9.519 1.00 0.00 C ATOM 812 CD GLU A 52 -10.102 1.923 9.731 1.00 0.00 C ATOM 813 OE1 GLU A 52 -9.862 2.611 10.745 1.00 0.00 O ATOM 814 OE2 GLU A 52 -10.963 2.233 8.881 1.00 0.00 O ATOM 0 H GLU A 52 -9.032 -0.489 6.951 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.863 2.315 7.384 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.466 -0.052 8.687 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.399 1.589 9.297 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -9.925 -0.073 8.982 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.072 0.208 10.487 1.00 0.00 H new ATOM 821 N LYS A 53 -6.158 0.779 6.274 1.00 0.00 N ATOM 822 CA LYS A 53 -4.861 0.999 5.647 1.00 0.00 C ATOM 823 C LYS A 53 -5.015 1.755 4.332 1.00 0.00 C ATOM 824 O LYS A 53 -4.144 2.536 3.948 1.00 0.00 O ATOM 825 CB LYS A 53 -4.153 -0.333 5.412 1.00 0.00 C ATOM 826 CG LYS A 53 -2.813 -0.200 4.703 1.00 0.00 C ATOM 827 CD LYS A 53 -1.818 0.596 5.533 1.00 0.00 C ATOM 828 CE LYS A 53 -0.472 0.705 4.836 1.00 0.00 C ATOM 829 NZ LYS A 53 -0.582 1.383 3.515 1.00 0.00 N ATOM 0 H LYS A 53 -6.425 -0.202 6.358 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.255 1.605 6.321 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.998 -0.826 6.372 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -4.803 -0.980 4.823 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.408 -1.191 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.957 0.289 3.739 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.214 1.594 5.719 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.688 0.118 6.504 1.00 0.00 H new ATOM 0 HE2 LYS A 53 0.221 1.257 5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.053 -0.292 4.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 0.366 1.497 3.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.169 0.808 2.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.020 2.318 3.640 1.00 0.00 H new ATOM 843 N TYR A 54 -6.127 1.516 3.644 1.00 0.00 N ATOM 844 CA TYR A 54 -6.399 2.177 2.373 1.00 0.00 C ATOM 845 C TYR A 54 -6.727 3.652 2.586 1.00 0.00 C ATOM 846 O TYR A 54 -6.217 4.520 1.876 1.00 0.00 O ATOM 847 CB TYR A 54 -7.558 1.481 1.652 1.00 0.00 C ATOM 848 CG TYR A 54 -8.045 2.220 0.424 1.00 0.00 C ATOM 849 CD1 TYR A 54 -7.416 2.060 -0.803 1.00 0.00 C ATOM 850 CD2 TYR A 54 -9.135 3.080 0.494 1.00 0.00 C ATOM 851 CE1 TYR A 54 -7.856 2.735 -1.925 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.581 3.759 -0.623 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.939 3.584 -1.829 1.00 0.00 C ATOM 854 OH TYR A 54 -9.380 4.260 -2.943 1.00 0.00 O ATOM 0 H TYR A 54 -6.855 0.869 3.946 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.503 2.110 1.756 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.243 0.479 1.361 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.389 1.364 2.348 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.568 1.396 -0.882 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.642 3.220 1.438 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.355 2.599 -2.872 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.429 4.424 -0.551 1.00 0.00 H new ATOM 0 HH TYR A 54 -10.152 4.815 -2.705 1.00 0.00 H new ATOM 864 N LYS A 55 -7.580 3.926 3.566 1.00 0.00 N ATOM 865 CA LYS A 55 -7.983 5.293 3.874 1.00 0.00 C ATOM 866 C LYS A 55 -6.775 6.148 4.241 1.00 0.00 C ATOM 867 O LYS A 55 -6.620 7.266 3.749 1.00 0.00 O ATOM 868 CB LYS A 55 -8.997 5.298 5.020 1.00 0.00 C ATOM 869 CG LYS A 55 -9.723 6.623 5.186 1.00 0.00 C ATOM 870 CD LYS A 55 -10.772 6.550 6.284 1.00 0.00 C ATOM 871 CE LYS A 55 -10.136 6.402 7.658 1.00 0.00 C ATOM 872 NZ LYS A 55 -9.216 7.529 7.969 1.00 0.00 N ATOM 0 H LYS A 55 -8.007 3.217 4.163 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.447 5.720 2.985 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.731 4.511 4.848 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.482 5.056 5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.003 7.407 5.421 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.199 6.899 4.245 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.386 7.450 6.262 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -11.437 5.706 6.097 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -10.918 6.352 8.416 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -9.587 5.462 7.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.411 7.882 8.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.231 7.198 7.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -9.361 8.296 7.282 1.00 0.00 H new ATOM 886 N GLU A 56 -5.919 5.614 5.108 1.00 0.00 N ATOM 887 CA GLU A 56 -4.723 6.328 5.538 1.00 0.00 C ATOM 888 C GLU A 56 -3.739 6.484 4.383 1.00 0.00 C ATOM 889 O GLU A 56 -3.179 7.561 4.173 1.00 0.00 O ATOM 890 CB GLU A 56 -4.050 5.591 6.698 1.00 0.00 C ATOM 891 CG GLU A 56 -4.929 5.468 7.930 1.00 0.00 C ATOM 892 CD GLU A 56 -5.303 6.816 8.514 1.00 0.00 C ATOM 893 OE1 GLU A 56 -4.538 7.332 9.357 1.00 0.00 O ATOM 894 OE2 GLU A 56 -6.361 7.357 8.130 1.00 0.00 O ATOM 0 H GLU A 56 -6.032 4.690 5.526 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.025 7.320 5.874 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.762 4.594 6.366 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.133 6.114 6.967 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.837 4.923 7.671 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.409 4.880 8.686 1.00 0.00 H new ATOM 901 N CYS A 57 -3.534 5.401 3.639 1.00 0.00 N ATOM 902 CA CYS A 57 -2.618 5.413 2.503 1.00 0.00 C ATOM 903 C CYS A 57 -2.979 6.525 1.524 1.00 0.00 C ATOM 904 O CYS A 57 -2.105 7.229 1.019 1.00 0.00 O ATOM 905 CB CYS A 57 -2.640 4.063 1.787 1.00 0.00 C ATOM 906 SG CYS A 57 -1.495 3.952 0.392 1.00 0.00 S ATOM 0 H CYS A 57 -3.990 4.503 3.803 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.613 5.599 2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.399 3.279 2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.651 3.869 1.430 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.583 2.773 -0.149 1.00 0.00 H new ATOM 912 N MET A 58 -4.273 6.675 1.259 1.00 0.00 N ATOM 913 CA MET A 58 -4.748 7.704 0.342 1.00 0.00 C ATOM 914 C MET A 58 -4.625 9.086 0.976 1.00 0.00 C ATOM 915 O MET A 58 -4.337 10.069 0.295 1.00 0.00 O ATOM 916 CB MET A 58 -6.202 7.437 -0.052 1.00 0.00 C ATOM 917 CG MET A 58 -6.704 8.335 -1.173 1.00 0.00 C ATOM 918 SD MET A 58 -8.217 9.211 -0.738 1.00 0.00 S ATOM 919 CE MET A 58 -7.628 10.268 0.581 1.00 0.00 C ATOM 0 H MET A 58 -5.010 6.098 1.665 1.00 0.00 H new ATOM 0 HA MET A 58 -4.129 7.675 -0.554 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.301 6.396 -0.360 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.838 7.573 0.823 1.00 0.00 H new ATOM 0 HG2 MET A 58 -5.930 9.059 -1.427 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.881 7.732 -2.064 1.00 0.00 H new ATOM 0 HE1 MET A 58 -8.443 10.900 0.932 1.00 0.00 H new ATOM 0 HE2 MET A 58 -7.264 9.654 1.405 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.817 10.895 0.210 1.00 0.00 H new ATOM 929 N LYS A 59 -4.850 9.153 2.284 1.00 0.00 N ATOM 930 CA LYS A 59 -4.754 10.413 3.010 1.00 0.00 C ATOM 931 C LYS A 59 -3.296 10.837 3.145 1.00 0.00 C ATOM 932 O LYS A 59 -2.998 11.996 3.439 1.00 0.00 O ATOM 933 CB LYS A 59 -5.393 10.281 4.396 1.00 0.00 C ATOM 934 CG LYS A 59 -5.457 11.592 5.166 1.00 0.00 C ATOM 935 CD LYS A 59 -6.008 11.390 6.568 1.00 0.00 C ATOM 936 CE LYS A 59 -6.084 12.703 7.330 1.00 0.00 C ATOM 937 NZ LYS A 59 -4.756 13.370 7.423 1.00 0.00 N ATOM 0 H LYS A 59 -5.100 8.350 2.862 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.292 11.177 2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.402 9.885 4.285 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.828 9.554 4.979 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.460 12.029 5.225 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.084 12.302 4.626 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.001 10.944 6.509 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.375 10.689 7.112 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.791 13.369 6.835 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -6.468 12.519 8.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -4.796 14.125 8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -4.035 12.672 7.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -4.508 13.780 6.500 1.00 0.00 H new ATOM 951 N GLY A 60 -2.393 9.886 2.920 1.00 0.00 N ATOM 952 CA GLY A 60 -0.971 10.162 3.019 1.00 0.00 C ATOM 953 C GLY A 60 -0.540 11.342 2.170 1.00 0.00 C ATOM 954 O GLY A 60 0.089 12.274 2.669 1.00 0.00 O ATOM 0 H GLY A 60 -2.623 8.924 2.670 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.715 10.357 4.060 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.412 9.277 2.714 1.00 0.00 H new ATOM 958 N TYR A 61 -0.879 11.305 0.884 1.00 0.00 N ATOM 959 CA TYR A 61 -0.515 12.384 -0.026 1.00 0.00 C ATOM 960 C TYR A 61 -1.527 13.523 0.045 1.00 0.00 C ATOM 961 O TYR A 61 -1.297 14.605 -0.495 1.00 0.00 O ATOM 962 CB TYR A 61 -0.401 11.862 -1.464 1.00 0.00 C ATOM 963 CG TYR A 61 -1.727 11.493 -2.096 1.00 0.00 C ATOM 964 CD1 TYR A 61 -2.246 10.212 -1.973 1.00 0.00 C ATOM 965 CD2 TYR A 61 -2.455 12.429 -2.821 1.00 0.00 C ATOM 966 CE1 TYR A 61 -3.454 9.872 -2.554 1.00 0.00 C ATOM 967 CE2 TYR A 61 -3.664 12.098 -3.403 1.00 0.00 C ATOM 968 CZ TYR A 61 -4.159 10.818 -3.267 1.00 0.00 C ATOM 969 OH TYR A 61 -5.362 10.483 -3.845 1.00 0.00 O ATOM 0 H TYR A 61 -1.402 10.544 0.452 1.00 0.00 H new ATOM 0 HA TYR A 61 0.456 12.770 0.283 1.00 0.00 H new ATOM 0 HB2 TYR A 61 0.082 12.622 -2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 61 0.248 10.987 -1.471 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -1.697 9.468 -1.414 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -2.069 13.432 -2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -3.843 8.870 -2.450 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -4.218 12.838 -3.961 1.00 0.00 H new ATOM 0 HH TYR A 61 -5.730 11.263 -4.310 1.00 0.00 H new ATOM 979 N GLY A 62 -2.651 13.272 0.713 1.00 0.00 N ATOM 980 CA GLY A 62 -3.678 14.289 0.842 1.00 0.00 C ATOM 981 C GLY A 62 -5.066 13.703 1.012 1.00 0.00 C ATOM 982 O GLY A 62 -5.426 12.735 0.342 1.00 0.00 O ATOM 0 H GLY A 62 -2.867 12.384 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.449 14.924 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.664 14.928 -0.041 1.00 0.00 H new ATOM 986 N PHE A 63 -5.847 14.293 1.913 1.00 0.00 N ATOM 987 CA PHE A 63 -7.207 13.834 2.171 1.00 0.00 C ATOM 988 C PHE A 63 -8.084 14.035 0.939 1.00 0.00 C ATOM 989 O PHE A 63 -7.889 14.981 0.176 1.00 0.00 O ATOM 990 CB PHE A 63 -7.797 14.588 3.366 1.00 0.00 C ATOM 991 CG PHE A 63 -9.186 14.150 3.738 1.00 0.00 C ATOM 992 CD1 PHE A 63 -9.392 12.958 4.415 1.00 0.00 C ATOM 993 CD2 PHE A 63 -10.282 14.931 3.413 1.00 0.00 C ATOM 994 CE1 PHE A 63 -10.668 12.554 4.761 1.00 0.00 C ATOM 995 CE2 PHE A 63 -11.561 14.533 3.756 1.00 0.00 C ATOM 996 CZ PHE A 63 -11.753 13.342 4.431 1.00 0.00 C ATOM 0 H PHE A 63 -5.559 15.092 2.478 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.176 12.769 2.402 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -7.142 14.454 4.227 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.811 15.654 3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.547 12.338 4.675 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -10.136 15.862 2.885 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -10.816 11.623 5.289 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -12.408 15.151 3.497 1.00 0.00 H new ATOM 0 HZ PHE A 63 -12.751 13.028 4.700 1.00 0.00 H new ATOM 1006 N GLU A 64 -9.051 13.141 0.748 1.00 0.00 N ATOM 1007 CA GLU A 64 -9.953 13.227 -0.397 1.00 0.00 C ATOM 1008 C GLU A 64 -11.205 12.387 -0.166 1.00 0.00 C ATOM 1009 O GLU A 64 -12.323 12.901 -0.202 1.00 0.00 O ATOM 1010 CB GLU A 64 -9.237 12.766 -1.670 1.00 0.00 C ATOM 1011 CG GLU A 64 -9.842 13.324 -2.951 1.00 0.00 C ATOM 1012 CD GLU A 64 -11.253 12.828 -3.202 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -11.402 11.705 -3.728 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -12.207 13.563 -2.873 1.00 0.00 O ATOM 0 H GLU A 64 -9.230 12.352 1.369 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.255 14.267 -0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.190 13.063 -1.614 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -9.258 11.677 -1.714 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.849 14.413 -2.899 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -9.210 13.049 -3.795 1.00 0.00 H new ATOM 1021 N VAL A 65 -11.010 11.093 0.073 1.00 0.00 N ATOM 1022 CA VAL A 65 -12.126 10.183 0.309 1.00 0.00 C ATOM 1023 C VAL A 65 -12.951 10.632 1.519 1.00 0.00 C ATOM 1024 O VAL A 65 -12.393 10.950 2.571 1.00 0.00 O ATOM 1025 CB VAL A 65 -11.632 8.737 0.533 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -10.709 8.661 1.739 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -12.808 7.784 0.692 1.00 0.00 C ATOM 0 H VAL A 65 -10.091 10.652 0.108 1.00 0.00 H new ATOM 0 HA VAL A 65 -12.755 10.205 -0.581 1.00 0.00 H new ATOM 0 HB VAL A 65 -11.065 8.433 -0.347 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -10.374 7.633 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -9.845 9.306 1.577 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.245 8.990 2.629 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.437 6.771 0.849 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -13.409 8.087 1.550 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -13.422 7.810 -0.208 1.00 0.00 H new