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 139:sc= -0.913 USER MOD Set 1.2: A 47 CYS SG : rot 120:sc= -1.18 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= -0.0476 (180deg=-0.318) USER MOD Single : A 35 THR OG1 : rot 78:sc= 1.09 USER MOD Single : A 40 ASN : amide:sc= -4.8! K(o=-4.8!,f=-1.6) USER MOD Single : A 42 GLN : amide:sc= -1.2 K(o=-1.2,f=-0.013) USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.12 (180deg=-0.52) USER MOD Single : A 53 LYS NZ :NH3+ -159:sc= -0.1 (180deg=-0.516) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -164:sc= -0.0545 (180deg=-0.327) USER MOD Single : A 57 CYS SG : rot 150:sc= -0.55 USER MOD Single : A 58 MET CE :methyl 159:sc= -0.0867 (180deg=-1.17) USER MOD Single : A 59 LYS NZ :NH3+ 166:sc= -0.0376 (180deg=-0.252) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.970 2.754 -5.777 1.00 0.00 N ATOM 400 CA LYS A 27 -3.372 1.863 -6.860 1.00 0.00 C ATOM 401 C LYS A 27 -3.517 0.418 -6.371 1.00 0.00 C ATOM 402 O LYS A 27 -4.542 -0.216 -6.619 1.00 0.00 O ATOM 403 CB LYS A 27 -2.370 1.933 -8.017 1.00 0.00 C ATOM 404 CG LYS A 27 -2.318 3.291 -8.706 1.00 0.00 C ATOM 405 CD LYS A 27 -3.656 3.664 -9.332 1.00 0.00 C ATOM 406 CE LYS A 27 -4.098 2.646 -10.373 1.00 0.00 C ATOM 407 NZ LYS A 27 -5.416 2.997 -10.969 1.00 0.00 N ATOM 0 HA LYS A 27 -4.346 2.197 -7.217 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.377 1.689 -7.640 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.627 1.172 -8.754 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.031 4.054 -7.983 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.548 3.277 -9.477 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.414 3.738 -8.552 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.578 4.647 -9.796 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.348 2.584 -11.162 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.159 1.660 -9.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.681 2.279 -11.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.137 3.031 -10.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.352 3.927 -11.430 1.00 0.00 H new ATOM 421 N PRO A 28 -2.502 -0.130 -5.666 1.00 0.00 N ATOM 422 CA PRO A 28 -2.563 -1.505 -5.161 1.00 0.00 C ATOM 423 C PRO A 28 -3.516 -1.647 -3.980 1.00 0.00 C ATOM 424 O PRO A 28 -4.041 -2.731 -3.720 1.00 0.00 O ATOM 425 CB PRO A 28 -1.124 -1.788 -4.730 1.00 0.00 C ATOM 426 CG PRO A 28 -0.576 -0.454 -4.370 1.00 0.00 C ATOM 427 CD PRO A 28 -1.226 0.527 -5.308 1.00 0.00 C ATOM 0 HA PRO A 28 -2.940 -2.200 -5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.091 -2.473 -3.883 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.551 -2.249 -5.535 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.799 -0.208 -3.332 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.509 -0.436 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.392 1.491 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.609 0.711 -6.187 1.00 0.00 H new ATOM 435 N GLU A 29 -3.741 -0.544 -3.269 1.00 0.00 N ATOM 436 CA GLU A 29 -4.626 -0.542 -2.118 1.00 0.00 C ATOM 437 C GLU A 29 -6.074 -0.763 -2.545 1.00 0.00 C ATOM 438 O GLU A 29 -6.839 -1.439 -1.858 1.00 0.00 O ATOM 439 CB GLU A 29 -4.490 0.784 -1.375 1.00 0.00 C ATOM 440 CG GLU A 29 -3.069 1.091 -0.931 1.00 0.00 C ATOM 441 CD GLU A 29 -2.496 0.017 -0.026 1.00 0.00 C ATOM 442 OE1 GLU A 29 -2.712 0.098 1.201 1.00 0.00 O ATOM 443 OE2 GLU A 29 -1.832 -0.904 -0.545 1.00 0.00 O ATOM 0 H GLU A 29 -3.318 0.361 -3.475 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.343 -1.360 -1.455 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.842 1.590 -2.019 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.140 0.769 -0.500 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.433 1.198 -1.810 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.054 2.047 -0.408 1.00 0.00 H new ATOM 450 N LYS A 30 -6.441 -0.186 -3.685 1.00 0.00 N ATOM 451 CA LYS A 30 -7.796 -0.318 -4.209 1.00 0.00 C ATOM 452 C LYS A 30 -8.035 -1.730 -4.736 1.00 0.00 C ATOM 453 O LYS A 30 -9.155 -2.238 -4.696 1.00 0.00 O ATOM 454 CB LYS A 30 -8.033 0.705 -5.321 1.00 0.00 C ATOM 455 CG LYS A 30 -9.426 0.644 -5.925 1.00 0.00 C ATOM 456 CD LYS A 30 -9.605 1.686 -7.017 1.00 0.00 C ATOM 457 CE LYS A 30 -10.986 1.602 -7.645 1.00 0.00 C ATOM 458 NZ LYS A 30 -11.232 0.272 -8.267 1.00 0.00 N ATOM 0 H LYS A 30 -5.819 0.378 -4.264 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.499 -0.129 -3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.863 1.706 -4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.298 0.547 -6.110 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.602 -0.350 -6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -10.170 0.802 -5.144 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.454 2.682 -6.600 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.845 1.544 -7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.743 1.793 -6.884 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.090 2.381 -8.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.049 0.334 -8.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.391 -0.020 -8.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.428 -0.428 -7.523 1.00 0.00 H new ATOM 472 N GLU A 31 -6.971 -2.357 -5.228 1.00 0.00 N ATOM 473 CA GLU A 31 -7.059 -3.709 -5.767 1.00 0.00 C ATOM 474 C GLU A 31 -7.266 -4.731 -4.653 1.00 0.00 C ATOM 475 O GLU A 31 -8.136 -5.597 -4.749 1.00 0.00 O ATOM 476 CB GLU A 31 -5.793 -4.047 -6.557 1.00 0.00 C ATOM 477 CG GLU A 31 -5.571 -3.148 -7.762 1.00 0.00 C ATOM 478 CD GLU A 31 -4.313 -3.504 -8.531 1.00 0.00 C ATOM 479 OE1 GLU A 31 -3.232 -2.990 -8.172 1.00 0.00 O ATOM 480 OE2 GLU A 31 -4.408 -4.297 -9.491 1.00 0.00 O ATOM 0 H GLU A 31 -6.037 -1.949 -5.264 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.920 -3.751 -6.435 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.931 -3.973 -5.895 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.849 -5.083 -6.892 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.432 -3.219 -8.427 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.509 -2.111 -7.431 1.00 0.00 H new ATOM 487 N GLU A 32 -6.464 -4.627 -3.597 1.00 0.00 N ATOM 488 CA GLU A 32 -6.567 -5.548 -2.469 1.00 0.00 C ATOM 489 C GLU A 32 -7.883 -5.355 -1.721 1.00 0.00 C ATOM 490 O GLU A 32 -8.534 -6.326 -1.332 1.00 0.00 O ATOM 491 CB GLU A 32 -5.385 -5.362 -1.514 1.00 0.00 C ATOM 492 CG GLU A 32 -5.256 -3.950 -0.965 1.00 0.00 C ATOM 493 CD GLU A 32 -4.148 -3.823 0.064 1.00 0.00 C ATOM 494 OE1 GLU A 32 -2.963 -3.854 -0.332 1.00 0.00 O ATOM 495 OE2 GLU A 32 -4.465 -3.696 1.265 1.00 0.00 O ATOM 0 H GLU A 32 -5.738 -3.917 -3.499 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.544 -6.564 -2.864 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.490 -6.057 -0.681 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.464 -5.625 -2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -5.064 -3.261 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -6.202 -3.652 -0.513 1.00 0.00 H new ATOM 502 N ARG A 33 -8.274 -4.097 -1.525 1.00 0.00 N ATOM 503 CA ARG A 33 -9.515 -3.783 -0.824 1.00 0.00 C ATOM 504 C ARG A 33 -10.718 -4.316 -1.597 1.00 0.00 C ATOM 505 O ARG A 33 -11.620 -4.927 -1.020 1.00 0.00 O ATOM 506 CB ARG A 33 -9.645 -2.270 -0.626 1.00 0.00 C ATOM 507 CG ARG A 33 -10.787 -1.871 0.297 1.00 0.00 C ATOM 508 CD ARG A 33 -10.938 -0.360 0.375 1.00 0.00 C ATOM 509 NE ARG A 33 -11.274 0.227 -0.919 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.899 1.392 -1.061 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.254 2.094 0.009 1.00 0.00 N ATOM 512 NH2 ARG A 33 -12.169 1.858 -2.272 1.00 0.00 N ATOM 0 H ARG A 33 -7.750 -3.281 -1.841 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.489 -4.266 0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.710 -1.884 -0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.791 -1.796 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.717 -2.313 -0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.607 -2.272 1.295 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.715 -0.111 1.098 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.009 0.078 0.741 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.015 -0.286 -1.762 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.047 1.740 0.943 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.733 2.987 -0.103 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.897 1.323 -3.097 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.649 2.752 -2.379 1.00 0.00 H new ATOM 526 N ASP A 34 -10.722 -4.084 -2.906 1.00 0.00 N ATOM 527 CA ASP A 34 -11.808 -4.543 -3.764 1.00 0.00 C ATOM 528 C ASP A 34 -11.935 -6.061 -3.698 1.00 0.00 C ATOM 529 O ASP A 34 -13.002 -6.593 -3.388 1.00 0.00 O ATOM 530 CB ASP A 34 -11.569 -4.104 -5.209 1.00 0.00 C ATOM 531 CG ASP A 34 -12.697 -4.516 -6.134 1.00 0.00 C ATOM 532 OD1 ASP A 34 -12.640 -5.642 -6.675 1.00 0.00 O ATOM 533 OD2 ASP A 34 -13.636 -3.715 -6.320 1.00 0.00 O ATOM 0 H ASP A 34 -9.983 -3.580 -3.396 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.736 -4.096 -3.408 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.453 -3.021 -5.242 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.634 -4.535 -5.567 1.00 0.00 H new ATOM 538 N THR A 35 -10.836 -6.751 -3.993 1.00 0.00 N ATOM 539 CA THR A 35 -10.815 -8.208 -3.963 1.00 0.00 C ATOM 540 C THR A 35 -11.336 -8.725 -2.627 1.00 0.00 C ATOM 541 O THR A 35 -12.042 -9.731 -2.570 1.00 0.00 O ATOM 542 CB THR A 35 -9.395 -8.754 -4.196 1.00 0.00 C ATOM 543 OG1 THR A 35 -8.857 -8.216 -5.410 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.403 -10.274 -4.271 1.00 0.00 C ATOM 0 H THR A 35 -9.948 -6.323 -4.256 1.00 0.00 H new ATOM 0 HA THR A 35 -11.462 -8.557 -4.768 1.00 0.00 H new ATOM 0 HB THR A 35 -8.772 -8.451 -3.355 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.549 -7.299 -5.253 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.388 -10.635 -4.436 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.786 -10.682 -3.336 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.041 -10.594 -5.095 1.00 0.00 H new ATOM 552 N CYS A 36 -10.981 -8.025 -1.554 1.00 0.00 N ATOM 553 CA CYS A 36 -11.419 -8.401 -0.218 1.00 0.00 C ATOM 554 C CYS A 36 -12.940 -8.346 -0.121 1.00 0.00 C ATOM 555 O CYS A 36 -13.568 -9.252 0.424 1.00 0.00 O ATOM 556 CB CYS A 36 -10.795 -7.476 0.829 1.00 0.00 C ATOM 557 SG CYS A 36 -11.369 -7.784 2.515 1.00 0.00 S ATOM 0 H CYS A 36 -10.391 -7.194 -1.586 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.091 -9.422 -0.025 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.711 -7.588 0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.016 -6.442 0.564 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.364 -7.706 3.336 1.00 0.00 H new ATOM 563 N ILE A 37 -13.522 -7.276 -0.658 1.00 0.00 N ATOM 564 CA ILE A 37 -14.972 -7.100 -0.638 1.00 0.00 C ATOM 565 C ILE A 37 -15.680 -8.247 -1.353 1.00 0.00 C ATOM 566 O ILE A 37 -16.637 -8.819 -0.830 1.00 0.00 O ATOM 567 CB ILE A 37 -15.385 -5.765 -1.290 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.827 -4.587 -0.489 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.902 -5.667 -1.395 1.00 0.00 C ATOM 570 CD1 ILE A 37 -15.008 -3.247 -1.170 1.00 0.00 C ATOM 0 H ILE A 37 -13.012 -6.518 -1.112 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.274 -7.093 0.409 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.969 -5.729 -2.297 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.315 -4.558 0.485 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.765 -4.752 -0.309 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.174 -4.718 -1.858 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.278 -6.489 -2.004 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.340 -5.724 -0.399 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.588 -2.461 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.496 -3.256 -2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -16.070 -3.059 -1.326 1.00 0.00 H new ATOM 582 N LEU A 38 -15.208 -8.575 -2.552 1.00 0.00 N ATOM 583 CA LEU A 38 -15.803 -9.653 -3.338 1.00 0.00 C ATOM 584 C LEU A 38 -15.693 -10.989 -2.611 1.00 0.00 C ATOM 585 O LEU A 38 -16.597 -11.821 -2.684 1.00 0.00 O ATOM 586 CB LEU A 38 -15.134 -9.751 -4.714 1.00 0.00 C ATOM 587 CG LEU A 38 -15.600 -8.721 -5.750 1.00 0.00 C ATOM 588 CD1 LEU A 38 -17.099 -8.827 -5.981 1.00 0.00 C ATOM 589 CD2 LEU A 38 -15.224 -7.312 -5.315 1.00 0.00 C ATOM 0 H LEU A 38 -14.418 -8.112 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.859 -9.420 -3.473 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.057 -9.647 -4.583 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.311 -10.749 -5.115 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.094 -8.936 -6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.407 -8.087 -6.720 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.341 -9.825 -6.345 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.625 -8.645 -5.044 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -15.564 -6.597 -6.064 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -15.697 -7.088 -4.359 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -14.141 -7.240 -5.210 1.00 0.00 H new ATOM 601 N PHE A 39 -14.582 -11.189 -1.910 1.00 0.00 N ATOM 602 CA PHE A 39 -14.358 -12.429 -1.174 1.00 0.00 C ATOM 603 C PHE A 39 -15.369 -12.581 -0.039 1.00 0.00 C ATOM 604 O PHE A 39 -16.227 -13.462 -0.078 1.00 0.00 O ATOM 605 CB PHE A 39 -12.933 -12.471 -0.620 1.00 0.00 C ATOM 606 CG PHE A 39 -12.450 -13.861 -0.313 1.00 0.00 C ATOM 607 CD1 PHE A 39 -12.796 -14.482 0.876 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.652 -14.544 -1.216 1.00 0.00 C ATOM 609 CE1 PHE A 39 -12.353 -15.761 1.159 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.206 -15.822 -0.939 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.558 -16.431 0.250 1.00 0.00 C ATOM 0 H PHE A 39 -13.824 -10.510 -1.836 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.492 -13.261 -1.866 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.257 -12.011 -1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.887 -11.870 0.288 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.418 -13.962 1.589 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.375 -14.072 -2.147 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.628 -16.235 2.089 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.583 -16.344 -1.651 1.00 0.00 H new ATOM 0 HZ PHE A 39 -11.212 -17.430 0.469 1.00 0.00 H new ATOM 621 N ASN A 40 -15.263 -11.719 0.970 1.00 0.00 N ATOM 622 CA ASN A 40 -16.172 -11.766 2.113 1.00 0.00 C ATOM 623 C ASN A 40 -16.279 -10.406 2.798 1.00 0.00 C ATOM 624 O ASN A 40 -16.859 -10.289 3.877 1.00 0.00 O ATOM 625 CB ASN A 40 -15.709 -12.822 3.121 1.00 0.00 C ATOM 626 CG ASN A 40 -14.231 -12.716 3.464 1.00 0.00 C ATOM 627 OD1 ASN A 40 -13.598 -13.709 3.820 1.00 0.00 O ATOM 628 ND2 ASN A 40 -13.669 -11.515 3.359 1.00 0.00 N ATOM 0 H ASN A 40 -14.559 -10.982 1.020 1.00 0.00 H new ATOM 0 HA ASN A 40 -17.159 -12.036 1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -16.295 -12.724 4.035 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -15.911 -13.814 2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.680 -11.394 3.577 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -14.227 -10.715 3.060 1.00 0.00 H new ATOM 635 N GLY A 41 -15.718 -9.382 2.164 1.00 0.00 N ATOM 636 CA GLY A 41 -15.757 -8.047 2.732 1.00 0.00 C ATOM 637 C GLY A 41 -16.974 -7.259 2.291 1.00 0.00 C ATOM 638 O GLY A 41 -16.857 -6.110 1.866 1.00 0.00 O ATOM 0 H GLY A 41 -15.237 -9.452 1.267 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -15.750 -8.119 3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -14.855 -7.507 2.443 1.00 0.00 H new ATOM 642 N GLN A 42 -18.145 -7.879 2.391 1.00 0.00 N ATOM 643 CA GLN A 42 -19.389 -7.229 2.001 1.00 0.00 C ATOM 644 C GLN A 42 -20.214 -6.866 3.232 1.00 0.00 C ATOM 645 O GLN A 42 -20.797 -5.785 3.304 1.00 0.00 O ATOM 646 CB GLN A 42 -20.199 -8.143 1.080 1.00 0.00 C ATOM 647 CG GLN A 42 -21.429 -7.475 0.484 1.00 0.00 C ATOM 648 CD GLN A 42 -22.252 -8.420 -0.370 1.00 0.00 C ATOM 649 OE1 GLN A 42 -22.886 -8.004 -1.341 1.00 0.00 O ATOM 650 NE2 GLN A 42 -22.253 -9.698 -0.012 1.00 0.00 N ATOM 0 H GLN A 42 -18.258 -8.831 2.739 1.00 0.00 H new ATOM 0 HA GLN A 42 -19.143 -6.313 1.464 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -19.557 -8.490 0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -20.511 -9.025 1.640 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -22.051 -7.084 1.289 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -21.118 -6.623 -0.121 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -21.714 -10.001 0.799 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -22.793 -10.377 -0.548 1.00 0.00 H new ATOM 659 N ASP A 43 -20.259 -7.780 4.197 1.00 0.00 N ATOM 660 CA ASP A 43 -21.009 -7.561 5.428 1.00 0.00 C ATOM 661 C ASP A 43 -20.177 -7.948 6.646 1.00 0.00 C ATOM 662 O ASP A 43 -20.670 -7.941 7.774 1.00 0.00 O ATOM 663 CB ASP A 43 -22.309 -8.366 5.408 1.00 0.00 C ATOM 664 CG ASP A 43 -23.215 -7.972 4.257 1.00 0.00 C ATOM 665 OD1 ASP A 43 -23.963 -6.982 4.403 1.00 0.00 O ATOM 666 OD2 ASP A 43 -23.174 -8.652 3.211 1.00 0.00 O ATOM 0 H ASP A 43 -19.783 -8.681 4.149 1.00 0.00 H new ATOM 0 HA ASP A 43 -21.248 -6.500 5.495 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -22.075 -9.428 5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -22.838 -8.220 6.350 1.00 0.00 H new ATOM 719 N CYS A 47 -12.769 -7.395 8.199 1.00 0.00 N ATOM 720 CA CYS A 47 -11.816 -7.060 7.146 1.00 0.00 C ATOM 721 C CYS A 47 -11.638 -5.551 7.032 1.00 0.00 C ATOM 722 O CYS A 47 -11.076 -5.055 6.055 1.00 0.00 O ATOM 723 CB CYS A 47 -12.287 -7.628 5.807 1.00 0.00 C ATOM 724 SG CYS A 47 -13.843 -6.924 5.217 1.00 0.00 S ATOM 0 HA CYS A 47 -10.855 -7.503 7.407 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -11.514 -7.454 5.058 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -12.401 -8.708 5.902 1.00 0.00 H new ATOM 0 HG CYS A 47 -13.651 -6.349 4.067 1.00 0.00 H new ATOM 730 N LYS A 48 -12.118 -4.826 8.037 1.00 0.00 N ATOM 731 CA LYS A 48 -12.009 -3.372 8.050 1.00 0.00 C ATOM 732 C LYS A 48 -10.549 -2.930 8.076 1.00 0.00 C ATOM 733 O LYS A 48 -10.247 -1.749 7.912 1.00 0.00 O ATOM 734 CB LYS A 48 -12.755 -2.797 9.254 1.00 0.00 C ATOM 735 CG LYS A 48 -14.256 -3.030 9.204 1.00 0.00 C ATOM 736 CD LYS A 48 -14.958 -2.436 10.416 1.00 0.00 C ATOM 737 CE LYS A 48 -14.950 -0.917 10.381 1.00 0.00 C ATOM 738 NZ LYS A 48 -15.602 -0.387 9.151 1.00 0.00 N ATOM 0 H LYS A 48 -12.586 -5.221 8.853 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.462 -2.991 7.135 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.356 -3.243 10.165 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.563 -1.726 9.313 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.663 -2.588 8.295 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.457 -4.100 9.155 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -15.987 -2.794 10.452 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -14.468 -2.782 11.326 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -15.465 -0.531 11.260 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -13.922 -0.558 10.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -15.867 0.608 9.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -14.940 -0.453 8.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -16.455 -0.945 8.942 1.00 0.00 H new ATOM 752 N GLU A 49 -9.647 -3.885 8.289 1.00 0.00 N ATOM 753 CA GLU A 49 -8.219 -3.596 8.331 1.00 0.00 C ATOM 754 C GLU A 49 -7.766 -2.946 7.027 1.00 0.00 C ATOM 755 O GLU A 49 -7.081 -1.924 7.036 1.00 0.00 O ATOM 756 CB GLU A 49 -7.425 -4.881 8.582 1.00 0.00 C ATOM 757 CG GLU A 49 -5.970 -4.646 8.961 1.00 0.00 C ATOM 758 CD GLU A 49 -5.116 -4.211 7.785 1.00 0.00 C ATOM 759 OE1 GLU A 49 -4.790 -5.069 6.937 1.00 0.00 O ATOM 760 OE2 GLU A 49 -4.769 -3.014 7.714 1.00 0.00 O ATOM 0 H GLU A 49 -9.882 -4.867 8.435 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.032 -2.901 9.149 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.910 -5.446 9.378 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -7.461 -5.499 7.685 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.921 -3.885 9.740 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -5.558 -5.562 9.384 1.00 0.00 H new ATOM 767 N PHE A 50 -8.157 -3.545 5.905 1.00 0.00 N ATOM 768 CA PHE A 50 -7.791 -3.024 4.593 1.00 0.00 C ATOM 769 C PHE A 50 -8.379 -1.634 4.378 1.00 0.00 C ATOM 770 O PHE A 50 -7.758 -0.777 3.747 1.00 0.00 O ATOM 771 CB PHE A 50 -8.272 -3.968 3.488 1.00 0.00 C ATOM 772 CG PHE A 50 -7.688 -5.348 3.578 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.358 -5.574 3.263 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.470 -6.421 3.976 1.00 0.00 C ATOM 775 CE1 PHE A 50 -5.817 -6.842 3.345 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.935 -7.692 4.060 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.607 -7.904 3.742 1.00 0.00 C ATOM 0 H PHE A 50 -8.727 -4.391 5.879 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.704 -2.953 4.551 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.359 -4.039 3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.019 -3.538 2.519 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.736 -4.748 2.949 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.509 -6.262 4.223 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.778 -7.003 3.099 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.554 -8.519 4.374 1.00 0.00 H new ATOM 0 HZ PHE A 50 -6.188 -8.897 3.804 1.00 0.00 H new ATOM 787 N ILE A 51 -9.579 -1.417 4.908 1.00 0.00 N ATOM 788 CA ILE A 51 -10.251 -0.129 4.775 1.00 0.00 C ATOM 789 C ILE A 51 -9.486 0.964 5.513 1.00 0.00 C ATOM 790 O ILE A 51 -9.235 2.038 4.966 1.00 0.00 O ATOM 791 CB ILE A 51 -11.693 -0.190 5.315 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.485 -1.280 4.587 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.375 1.162 5.162 1.00 0.00 C ATOM 794 CD1 ILE A 51 -13.861 -1.523 5.169 1.00 0.00 C ATOM 0 H ILE A 51 -10.105 -2.116 5.433 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.282 0.107 3.711 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.659 -0.438 6.376 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.588 -1.003 3.538 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.918 -2.210 4.617 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.393 1.102 5.548 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.819 1.915 5.720 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.403 1.438 4.108 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.362 -2.308 4.602 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.766 -1.831 6.210 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.447 -0.605 5.114 1.00 0.00 H new ATOM 806 N GLU A 52 -9.121 0.685 6.761 1.00 0.00 N ATOM 807 CA GLU A 52 -8.381 1.640 7.576 1.00 0.00 C ATOM 808 C GLU A 52 -7.045 1.980 6.924 1.00 0.00 C ATOM 809 O GLU A 52 -6.669 3.147 6.826 1.00 0.00 O ATOM 810 CB GLU A 52 -8.153 1.077 8.982 1.00 0.00 C ATOM 811 CG GLU A 52 -9.440 0.812 9.746 1.00 0.00 C ATOM 812 CD GLU A 52 -10.216 2.080 10.042 1.00 0.00 C ATOM 813 OE1 GLU A 52 -11.025 2.495 9.186 1.00 0.00 O ATOM 814 OE2 GLU A 52 -10.014 2.658 11.131 1.00 0.00 O ATOM 0 H GLU A 52 -9.327 -0.197 7.230 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.971 2.553 7.655 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.588 0.148 8.905 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.540 1.777 9.550 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.068 0.133 9.168 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.204 0.308 10.683 1.00 0.00 H new ATOM 821 N LYS A 53 -6.332 0.948 6.480 1.00 0.00 N ATOM 822 CA LYS A 53 -5.044 1.135 5.828 1.00 0.00 C ATOM 823 C LYS A 53 -5.210 1.939 4.544 1.00 0.00 C ATOM 824 O LYS A 53 -4.327 2.703 4.155 1.00 0.00 O ATOM 825 CB LYS A 53 -4.397 -0.217 5.526 1.00 0.00 C ATOM 826 CG LYS A 53 -3.161 -0.123 4.647 1.00 0.00 C ATOM 827 CD LYS A 53 -2.529 -1.488 4.418 1.00 0.00 C ATOM 828 CE LYS A 53 -1.862 -2.015 5.678 1.00 0.00 C ATOM 829 NZ LYS A 53 -0.791 -1.102 6.163 1.00 0.00 N ATOM 0 H LYS A 53 -6.626 -0.025 6.561 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.393 1.689 6.504 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.127 -0.698 6.466 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.130 -0.859 5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.429 0.319 3.688 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.433 0.542 5.112 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.293 -2.192 4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.792 -1.419 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.611 -2.143 6.459 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -1.438 -2.999 5.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.138 -1.629 6.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.268 -0.718 5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.218 -0.321 6.701 1.00 0.00 H new ATOM 843 N TYR A 54 -6.353 1.757 3.888 1.00 0.00 N ATOM 844 CA TYR A 54 -6.648 2.469 2.651 1.00 0.00 C ATOM 845 C TYR A 54 -6.817 3.960 2.922 1.00 0.00 C ATOM 846 O TYR A 54 -6.316 4.799 2.172 1.00 0.00 O ATOM 847 CB TYR A 54 -7.914 1.904 2.003 1.00 0.00 C ATOM 848 CG TYR A 54 -8.312 2.607 0.725 1.00 0.00 C ATOM 849 CD1 TYR A 54 -7.628 2.378 -0.462 1.00 0.00 C ATOM 850 CD2 TYR A 54 -9.375 3.502 0.707 1.00 0.00 C ATOM 851 CE1 TYR A 54 -7.991 3.018 -1.631 1.00 0.00 C ATOM 852 CE2 TYR A 54 -9.745 4.146 -0.459 1.00 0.00 C ATOM 853 CZ TYR A 54 -9.049 3.902 -1.624 1.00 0.00 C ATOM 854 OH TYR A 54 -9.416 4.543 -2.785 1.00 0.00 O ATOM 0 H TYR A 54 -7.090 1.122 4.194 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.812 2.332 1.965 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.761 0.846 1.792 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.736 1.972 2.715 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.798 1.687 -0.471 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.921 3.698 1.618 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -7.449 2.827 -2.545 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.575 4.837 -0.457 1.00 0.00 H new ATOM 0 HH TYR A 54 -10.180 5.130 -2.607 1.00 0.00 H new ATOM 864 N LYS A 55 -7.523 4.281 4.003 1.00 0.00 N ATOM 865 CA LYS A 55 -7.759 5.671 4.377 1.00 0.00 C ATOM 866 C LYS A 55 -6.445 6.376 4.693 1.00 0.00 C ATOM 867 O LYS A 55 -6.187 7.474 4.202 1.00 0.00 O ATOM 868 CB LYS A 55 -8.696 5.749 5.585 1.00 0.00 C ATOM 869 CG LYS A 55 -10.104 5.252 5.297 1.00 0.00 C ATOM 870 CD LYS A 55 -10.967 5.278 6.548 1.00 0.00 C ATOM 871 CE LYS A 55 -12.407 4.900 6.241 1.00 0.00 C ATOM 872 NZ LYS A 55 -13.053 5.875 5.319 1.00 0.00 N ATOM 0 H LYS A 55 -7.941 3.598 4.634 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.229 6.173 3.532 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -8.273 5.163 6.401 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.748 6.782 5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.560 5.872 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.060 4.236 4.904 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -10.559 4.589 7.287 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.938 6.274 6.991 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.434 3.906 5.795 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.975 4.848 7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.085 5.747 5.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.816 6.843 5.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.710 5.717 4.350 1.00 0.00 H new ATOM 886 N GLU A 56 -5.618 5.740 5.519 1.00 0.00 N ATOM 887 CA GLU A 56 -4.328 6.310 5.896 1.00 0.00 C ATOM 888 C GLU A 56 -3.443 6.500 4.667 1.00 0.00 C ATOM 889 O GLU A 56 -2.924 7.593 4.425 1.00 0.00 O ATOM 890 CB GLU A 56 -3.623 5.412 6.914 1.00 0.00 C ATOM 891 CG GLU A 56 -4.382 5.260 8.223 1.00 0.00 C ATOM 892 CD GLU A 56 -4.632 6.589 8.909 1.00 0.00 C ATOM 893 OE1 GLU A 56 -3.708 7.094 9.580 1.00 0.00 O ATOM 894 OE2 GLU A 56 -5.752 7.126 8.774 1.00 0.00 O ATOM 0 H GLU A 56 -5.818 4.832 5.939 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.507 7.284 6.350 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.474 4.426 6.474 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.634 5.821 7.123 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.336 4.769 8.031 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.818 4.610 8.892 1.00 0.00 H new ATOM 901 N CYS A 57 -3.274 5.430 3.896 1.00 0.00 N ATOM 902 CA CYS A 57 -2.456 5.474 2.690 1.00 0.00 C ATOM 903 C CYS A 57 -2.916 6.602 1.773 1.00 0.00 C ATOM 904 O CYS A 57 -2.104 7.238 1.101 1.00 0.00 O ATOM 905 CB CYS A 57 -2.525 4.134 1.953 1.00 0.00 C ATOM 906 SG CYS A 57 -1.401 4.008 0.543 1.00 0.00 S ATOM 0 H CYS A 57 -3.694 4.520 4.086 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.423 5.663 2.981 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.299 3.333 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.546 3.975 1.605 1.00 0.00 H new ATOM 0 HG CYS A 57 -1.042 2.769 0.384 1.00 0.00 H new ATOM 912 N MET A 58 -4.225 6.844 1.753 1.00 0.00 N ATOM 913 CA MET A 58 -4.794 7.905 0.931 1.00 0.00 C ATOM 914 C MET A 58 -4.424 9.271 1.497 1.00 0.00 C ATOM 915 O MET A 58 -4.076 10.188 0.754 1.00 0.00 O ATOM 916 CB MET A 58 -6.315 7.762 0.848 1.00 0.00 C ATOM 917 CG MET A 58 -6.978 8.856 0.027 1.00 0.00 C ATOM 918 SD MET A 58 -6.226 9.054 -1.599 1.00 0.00 S ATOM 919 CE MET A 58 -6.945 10.609 -2.116 1.00 0.00 C ATOM 0 H MET A 58 -4.910 6.319 2.297 1.00 0.00 H new ATOM 0 HA MET A 58 -4.382 7.819 -0.074 1.00 0.00 H new ATOM 0 HB2 MET A 58 -6.559 6.793 0.413 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.729 7.772 1.856 1.00 0.00 H new ATOM 0 HG2 MET A 58 -8.037 8.625 -0.092 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.917 9.800 0.569 1.00 0.00 H new ATOM 0 HE1 MET A 58 -6.328 11.054 -2.897 1.00 0.00 H new ATOM 0 HE2 MET A 58 -7.949 10.435 -2.503 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.997 11.287 -1.264 1.00 0.00 H new ATOM 929 N LYS A 59 -4.502 9.397 2.819 1.00 0.00 N ATOM 930 CA LYS A 59 -4.164 10.646 3.489 1.00 0.00 C ATOM 931 C LYS A 59 -2.702 10.999 3.240 1.00 0.00 C ATOM 932 O LYS A 59 -2.321 12.170 3.257 1.00 0.00 O ATOM 933 CB LYS A 59 -4.422 10.532 4.994 1.00 0.00 C ATOM 934 CG LYS A 59 -5.892 10.416 5.360 1.00 0.00 C ATOM 935 CD LYS A 59 -6.628 11.726 5.130 1.00 0.00 C ATOM 936 CE LYS A 59 -8.080 11.637 5.575 1.00 0.00 C ATOM 937 NZ LYS A 59 -8.200 11.385 7.038 1.00 0.00 N ATOM 0 H LYS A 59 -4.796 8.648 3.446 1.00 0.00 H new ATOM 0 HA LYS A 59 -4.795 11.437 3.083 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -3.892 9.660 5.378 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.002 11.406 5.492 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -6.355 9.628 4.766 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -5.986 10.123 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.128 12.526 5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.586 11.987 4.073 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -8.594 12.565 5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.579 10.838 5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -9.178 11.565 7.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -7.950 10.396 7.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.555 12.018 7.553 1.00 0.00 H new ATOM 951 N GLY A 60 -1.889 9.971 3.012 1.00 0.00 N ATOM 952 CA GLY A 60 -0.475 10.178 2.761 1.00 0.00 C ATOM 953 C GLY A 60 -0.211 10.978 1.500 1.00 0.00 C ATOM 954 O GLY A 60 0.619 11.887 1.500 1.00 0.00 O ATOM 0 H GLY A 60 -2.187 8.995 2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.032 10.694 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 60 0.020 9.210 2.682 1.00 0.00 H new ATOM 958 N TYR A 61 -0.915 10.645 0.421 1.00 0.00 N ATOM 959 CA TYR A 61 -0.736 11.341 -0.847 1.00 0.00 C ATOM 960 C TYR A 61 -1.484 12.670 -0.850 1.00 0.00 C ATOM 961 O TYR A 61 -1.171 13.565 -1.637 1.00 0.00 O ATOM 962 CB TYR A 61 -1.206 10.460 -2.003 1.00 0.00 C ATOM 963 CG TYR A 61 -0.458 9.149 -2.099 1.00 0.00 C ATOM 964 CD1 TYR A 61 0.864 9.112 -2.529 1.00 0.00 C ATOM 965 CD2 TYR A 61 -1.070 7.950 -1.757 1.00 0.00 C ATOM 966 CE1 TYR A 61 1.553 7.916 -2.616 1.00 0.00 C ATOM 967 CE2 TYR A 61 -0.388 6.751 -1.841 1.00 0.00 C ATOM 968 CZ TYR A 61 0.923 6.739 -2.271 1.00 0.00 C ATOM 969 OH TYR A 61 1.604 5.547 -2.356 1.00 0.00 O ATOM 0 H TYR A 61 -1.612 9.900 0.401 1.00 0.00 H new ATOM 0 HA TYR A 61 0.326 11.552 -0.975 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -2.270 10.255 -1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -1.088 11.007 -2.939 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.361 10.032 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -2.096 7.955 -1.420 1.00 0.00 H new ATOM 0 HE1 TYR A 61 2.579 7.904 -2.952 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -0.879 5.828 -1.571 1.00 0.00 H new ATOM 0 HH TYR A 61 1.017 4.814 -2.076 1.00 0.00 H new ATOM 979 N GLY A 62 -2.473 12.793 0.031 1.00 0.00 N ATOM 980 CA GLY A 62 -3.238 14.023 0.114 1.00 0.00 C ATOM 981 C GLY A 62 -4.733 13.804 0.004 1.00 0.00 C ATOM 982 O GLY A 62 -5.196 13.043 -0.846 1.00 0.00 O ATOM 0 H GLY A 62 -2.757 12.065 0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.018 14.517 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -2.917 14.698 -0.680 1.00 0.00 H new ATOM 986 N PHE A 63 -5.485 14.478 0.874 1.00 0.00 N ATOM 987 CA PHE A 63 -6.945 14.385 0.884 1.00 0.00 C ATOM 988 C PHE A 63 -7.415 12.973 1.228 1.00 0.00 C ATOM 989 O PHE A 63 -6.668 12.003 1.092 1.00 0.00 O ATOM 990 CB PHE A 63 -7.512 14.813 -0.472 1.00 0.00 C ATOM 991 CG PHE A 63 -8.984 15.110 -0.443 1.00 0.00 C ATOM 992 CD1 PHE A 63 -9.450 16.306 0.080 1.00 0.00 C ATOM 993 CD2 PHE A 63 -9.900 14.197 -0.940 1.00 0.00 C ATOM 994 CE1 PHE A 63 -10.803 16.585 0.108 1.00 0.00 C ATOM 995 CE2 PHE A 63 -11.255 14.471 -0.914 1.00 0.00 C ATOM 996 CZ PHE A 63 -11.707 15.666 -0.389 1.00 0.00 C ATOM 0 H PHE A 63 -5.103 15.100 1.587 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.315 15.058 1.657 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.978 15.699 -0.816 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.324 14.024 -1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.748 17.028 0.470 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -9.552 13.261 -1.352 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -11.154 17.521 0.518 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -11.959 13.751 -1.304 1.00 0.00 H new ATOM 0 HZ PHE A 63 -12.765 15.882 -0.367 1.00 0.00 H new ATOM 1006 N GLU A 64 -8.663 12.868 1.679 1.00 0.00 N ATOM 1007 CA GLU A 64 -9.243 11.581 2.048 1.00 0.00 C ATOM 1008 C GLU A 64 -9.675 10.801 0.809 1.00 0.00 C ATOM 1009 O GLU A 64 -9.358 11.182 -0.318 1.00 0.00 O ATOM 1010 CB GLU A 64 -10.443 11.784 2.977 1.00 0.00 C ATOM 1011 CG GLU A 64 -11.571 12.587 2.349 1.00 0.00 C ATOM 1012 CD GLU A 64 -12.785 12.684 3.252 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -12.839 13.624 4.073 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -13.682 11.823 3.137 1.00 0.00 O ATOM 0 H GLU A 64 -9.293 13.662 1.798 1.00 0.00 H new ATOM 0 HA GLU A 64 -8.479 11.006 2.571 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -10.827 10.810 3.279 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -10.109 12.290 3.883 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -11.213 13.590 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -11.860 12.125 1.405 1.00 0.00 H new ATOM 1021 N VAL A 65 -10.400 9.709 1.031 1.00 0.00 N ATOM 1022 CA VAL A 65 -10.881 8.872 -0.061 1.00 0.00 C ATOM 1023 C VAL A 65 -11.710 9.688 -1.054 1.00 0.00 C ATOM 1024 O VAL A 65 -12.601 10.437 -0.651 1.00 0.00 O ATOM 1025 CB VAL A 65 -11.737 7.705 0.469 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -12.227 6.831 -0.675 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -10.953 6.881 1.480 1.00 0.00 C ATOM 0 H VAL A 65 -10.667 9.383 1.960 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.004 8.471 -0.568 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.609 8.123 0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -12.829 6.014 -0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.832 7.429 -1.356 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.372 6.423 -1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -11.575 6.062 1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.060 6.476 1.005 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.662 7.514 2.318 1.00 0.00 H new