USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 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 152:sc= 0.804 USER MOD Set 1.2: A 40 ASN :FLIP amide:sc=-0.00542 F(o=-1,f=0.8) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 79:sc= 1.06 USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 47 CYS SG : rot 177:sc= 0.858 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -163:sc= -0.0838 (180deg=-0.439) USER MOD Single : A 57 CYS SG : rot 140:sc= -0.915 USER MOD Single : A 58 MET CE :methyl -167:sc= -1.38 (180deg=-1.75) USER MOD Single : A 59 LYS NZ :NH3+ 163:sc= -0.0926 (180deg=-0.35) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.891 2.565 -6.321 1.00 0.00 N ATOM 400 CA LYS A 27 -3.353 1.646 -7.355 1.00 0.00 C ATOM 401 C LYS A 27 -3.470 0.215 -6.817 1.00 0.00 C ATOM 402 O LYS A 27 -4.505 -0.428 -6.994 1.00 0.00 O ATOM 403 CB LYS A 27 -2.420 1.688 -8.570 1.00 0.00 C ATOM 404 CG LYS A 27 -2.874 0.800 -9.719 1.00 0.00 C ATOM 405 CD LYS A 27 -4.219 1.245 -10.272 1.00 0.00 C ATOM 406 CE LYS A 27 -4.661 0.373 -11.436 1.00 0.00 C ATOM 407 NZ LYS A 27 -6.017 0.745 -11.926 1.00 0.00 N ATOM 0 HA LYS A 27 -4.346 1.969 -7.667 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -2.345 2.716 -8.924 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -1.420 1.384 -8.260 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.128 0.822 -10.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -2.944 -0.232 -9.376 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.969 1.206 -9.482 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.154 2.283 -10.598 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.943 0.464 -12.251 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.661 -0.672 -11.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.281 0.127 -12.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.707 0.634 -11.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -6.011 1.735 -12.245 1.00 0.00 H new ATOM 421 N PRO A 28 -2.417 -0.315 -6.154 1.00 0.00 N ATOM 422 CA PRO A 28 -2.447 -1.674 -5.607 1.00 0.00 C ATOM 423 C PRO A 28 -3.310 -1.775 -4.352 1.00 0.00 C ATOM 424 O PRO A 28 -4.013 -2.767 -4.148 1.00 0.00 O ATOM 425 CB PRO A 28 -0.983 -1.953 -5.272 1.00 0.00 C ATOM 426 CG PRO A 28 -0.406 -0.613 -4.986 1.00 0.00 C ATOM 427 CD PRO A 28 -1.122 0.351 -5.894 1.00 0.00 C ATOM 0 HA PRO A 28 -2.881 -2.386 -6.308 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.892 -2.616 -4.412 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.471 -2.437 -6.104 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.548 -0.342 -3.940 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.667 -0.602 -5.175 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -1.259 1.323 -5.420 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.566 0.522 -6.816 1.00 0.00 H new ATOM 435 N GLU A 29 -3.257 -0.741 -3.517 1.00 0.00 N ATOM 436 CA GLU A 29 -4.027 -0.716 -2.285 1.00 0.00 C ATOM 437 C GLU A 29 -5.522 -0.730 -2.579 1.00 0.00 C ATOM 438 O GLU A 29 -6.301 -1.354 -1.857 1.00 0.00 O ATOM 439 CB GLU A 29 -3.662 0.523 -1.469 1.00 0.00 C ATOM 440 CG GLU A 29 -2.371 0.376 -0.677 1.00 0.00 C ATOM 441 CD GLU A 29 -1.171 0.095 -1.559 1.00 0.00 C ATOM 442 OE1 GLU A 29 -0.535 1.064 -2.022 1.00 0.00 O ATOM 443 OE2 GLU A 29 -0.867 -1.095 -1.786 1.00 0.00 O ATOM 0 H GLU A 29 -2.687 0.090 -3.675 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.785 -1.609 -1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.570 1.376 -2.142 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.477 0.747 -0.780 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.193 1.289 -0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -2.483 -0.433 0.045 1.00 0.00 H new ATOM 450 N LYS A 30 -5.916 -0.040 -3.644 1.00 0.00 N ATOM 451 CA LYS A 30 -7.318 0.025 -4.037 1.00 0.00 C ATOM 452 C LYS A 30 -7.830 -1.353 -4.441 1.00 0.00 C ATOM 453 O LYS A 30 -8.930 -1.753 -4.056 1.00 0.00 O ATOM 454 CB LYS A 30 -7.499 1.011 -5.193 1.00 0.00 C ATOM 455 CG LYS A 30 -8.952 1.237 -5.578 1.00 0.00 C ATOM 456 CD LYS A 30 -9.074 2.205 -6.744 1.00 0.00 C ATOM 457 CE LYS A 30 -10.526 2.451 -7.117 1.00 0.00 C ATOM 458 NZ LYS A 30 -10.651 3.407 -8.251 1.00 0.00 N ATOM 0 H LYS A 30 -5.284 0.482 -4.250 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.897 0.372 -3.181 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.052 1.966 -4.918 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.955 0.643 -6.062 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.412 0.285 -5.844 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.500 1.627 -4.721 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.599 3.151 -6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.539 1.807 -7.606 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.998 1.506 -7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.062 2.841 -6.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.656 3.549 -8.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.223 4.317 -7.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.161 3.023 -9.084 1.00 0.00 H new ATOM 472 N GLU A 31 -7.028 -2.076 -5.218 1.00 0.00 N ATOM 473 CA GLU A 31 -7.405 -3.411 -5.672 1.00 0.00 C ATOM 474 C GLU A 31 -7.553 -4.364 -4.491 1.00 0.00 C ATOM 475 O GLU A 31 -8.480 -5.172 -4.450 1.00 0.00 O ATOM 476 CB GLU A 31 -6.366 -3.953 -6.655 1.00 0.00 C ATOM 477 CG GLU A 31 -6.254 -3.134 -7.930 1.00 0.00 C ATOM 478 CD GLU A 31 -5.252 -3.712 -8.910 1.00 0.00 C ATOM 479 OE1 GLU A 31 -5.649 -4.567 -9.730 1.00 0.00 O ATOM 480 OE2 GLU A 31 -4.071 -3.310 -8.857 1.00 0.00 O ATOM 0 H GLU A 31 -6.115 -1.761 -5.546 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.367 -3.337 -6.179 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.393 -3.982 -6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.623 -4.980 -6.914 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.232 -3.077 -8.408 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -5.963 -2.114 -7.678 1.00 0.00 H new ATOM 487 N GLU A 32 -6.634 -4.267 -3.536 1.00 0.00 N ATOM 488 CA GLU A 32 -6.673 -5.120 -2.354 1.00 0.00 C ATOM 489 C GLU A 32 -7.950 -4.886 -1.553 1.00 0.00 C ATOM 490 O GLU A 32 -8.615 -5.834 -1.137 1.00 0.00 O ATOM 491 CB GLU A 32 -5.448 -4.867 -1.472 1.00 0.00 C ATOM 492 CG GLU A 32 -4.142 -5.318 -2.102 1.00 0.00 C ATOM 493 CD GLU A 32 -2.944 -5.066 -1.206 1.00 0.00 C ATOM 494 OE1 GLU A 32 -2.708 -5.881 -0.289 1.00 0.00 O ATOM 495 OE2 GLU A 32 -2.243 -4.055 -1.421 1.00 0.00 O ATOM 0 H GLU A 32 -5.855 -3.608 -3.557 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.662 -6.158 -2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.385 -3.802 -1.249 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.581 -5.385 -0.522 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.202 -6.382 -2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.000 -4.795 -3.048 1.00 0.00 H new ATOM 502 N ARG A 33 -8.285 -3.616 -1.340 1.00 0.00 N ATOM 503 CA ARG A 33 -9.484 -3.255 -0.590 1.00 0.00 C ATOM 504 C ARG A 33 -10.730 -3.850 -1.241 1.00 0.00 C ATOM 505 O ARG A 33 -11.514 -4.543 -0.592 1.00 0.00 O ATOM 506 CB ARG A 33 -9.620 -1.733 -0.502 1.00 0.00 C ATOM 507 CG ARG A 33 -10.763 -1.275 0.391 1.00 0.00 C ATOM 508 CD ARG A 33 -11.033 0.214 0.237 1.00 0.00 C ATOM 509 NE ARG A 33 -11.516 0.548 -1.100 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.995 1.742 -1.436 1.00 0.00 C ATOM 511 NH1 ARG A 33 -12.060 2.712 -0.533 1.00 0.00 N ATOM 512 NH2 ARG A 33 -12.416 1.965 -2.673 1.00 0.00 N ATOM 0 H ARG A 33 -7.743 -2.820 -1.676 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.389 -3.662 0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.686 -1.314 -0.127 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.769 -1.331 -1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.665 -1.836 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.524 -1.496 1.431 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.769 0.527 0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -10.119 0.771 0.442 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.484 -0.176 -1.817 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.742 2.543 0.421 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.428 3.627 -0.793 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.373 1.220 -3.369 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.783 2.881 -2.929 1.00 0.00 H new ATOM 526 N ASP A 34 -10.905 -3.569 -2.530 1.00 0.00 N ATOM 527 CA ASP A 34 -12.054 -4.075 -3.274 1.00 0.00 C ATOM 528 C ASP A 34 -12.116 -5.596 -3.216 1.00 0.00 C ATOM 529 O ASP A 34 -13.097 -6.166 -2.738 1.00 0.00 O ATOM 530 CB ASP A 34 -11.992 -3.610 -4.730 1.00 0.00 C ATOM 531 CG ASP A 34 -12.314 -2.136 -4.884 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.514 -1.789 -4.877 1.00 0.00 O ATOM 533 OD2 ASP A 34 -11.369 -1.330 -5.012 1.00 0.00 O ATOM 0 H ASP A 34 -10.266 -2.994 -3.080 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.957 -3.676 -2.811 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -10.996 -3.804 -5.128 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.693 -4.196 -5.325 1.00 0.00 H new ATOM 538 N THR A 35 -11.064 -6.249 -3.704 1.00 0.00 N ATOM 539 CA THR A 35 -11.000 -7.707 -3.709 1.00 0.00 C ATOM 540 C THR A 35 -11.312 -8.276 -2.328 1.00 0.00 C ATOM 541 O THR A 35 -11.855 -9.373 -2.209 1.00 0.00 O ATOM 542 CB THR A 35 -9.615 -8.210 -4.160 1.00 0.00 C ATOM 543 OG1 THR A 35 -9.275 -7.637 -5.429 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.599 -9.729 -4.266 1.00 0.00 C ATOM 0 H THR A 35 -10.244 -5.790 -4.101 1.00 0.00 H new ATOM 0 HA THR A 35 -11.751 -8.053 -4.420 1.00 0.00 H new ATOM 0 HB THR A 35 -8.882 -7.904 -3.414 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.957 -6.719 -5.299 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.611 -10.061 -4.586 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.831 -10.164 -3.294 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.343 -10.051 -4.994 1.00 0.00 H new ATOM 552 N CYS A 36 -10.966 -7.523 -1.289 1.00 0.00 N ATOM 553 CA CYS A 36 -11.217 -7.952 0.082 1.00 0.00 C ATOM 554 C CYS A 36 -12.710 -7.924 0.395 1.00 0.00 C ATOM 555 O CYS A 36 -13.240 -8.842 1.020 1.00 0.00 O ATOM 556 CB CYS A 36 -10.463 -7.057 1.067 1.00 0.00 C ATOM 557 SG CYS A 36 -10.787 -7.437 2.804 1.00 0.00 S ATOM 0 H CYS A 36 -10.511 -6.614 -1.370 1.00 0.00 H new ATOM 0 HA CYS A 36 -10.859 -8.976 0.186 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.393 -7.149 0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.732 -6.018 0.877 1.00 0.00 H new ATOM 0 HG CYS A 36 -9.750 -7.116 3.519 1.00 0.00 H new ATOM 563 N ILE A 37 -13.380 -6.864 -0.044 1.00 0.00 N ATOM 564 CA ILE A 37 -14.814 -6.713 0.189 1.00 0.00 C ATOM 565 C ILE A 37 -15.619 -7.711 -0.642 1.00 0.00 C ATOM 566 O ILE A 37 -16.704 -8.131 -0.243 1.00 0.00 O ATOM 567 CB ILE A 37 -15.287 -5.282 -0.136 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.482 -4.263 0.674 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.777 -5.136 0.145 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.759 -2.824 0.292 1.00 0.00 C ATOM 0 H ILE A 37 -12.954 -6.096 -0.563 1.00 0.00 H new ATOM 0 HA ILE A 37 -14.985 -6.912 1.247 1.00 0.00 H new ATOM 0 HB ILE A 37 -15.120 -5.091 -1.196 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -14.704 -4.397 1.733 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.419 -4.466 0.543 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.094 -4.120 -0.090 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.334 -5.841 -0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -16.971 -5.342 1.198 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -14.152 -2.161 0.908 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -14.510 -2.672 -0.758 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.814 -2.602 0.450 1.00 0.00 H new ATOM 582 N LEU A 38 -15.082 -8.089 -1.799 1.00 0.00 N ATOM 583 CA LEU A 38 -15.757 -9.034 -2.683 1.00 0.00 C ATOM 584 C LEU A 38 -15.484 -10.476 -2.265 1.00 0.00 C ATOM 585 O LEU A 38 -16.322 -11.357 -2.460 1.00 0.00 O ATOM 586 CB LEU A 38 -15.316 -8.821 -4.135 1.00 0.00 C ATOM 587 CG LEU A 38 -16.026 -7.684 -4.882 1.00 0.00 C ATOM 588 CD1 LEU A 38 -17.516 -7.967 -4.999 1.00 0.00 C ATOM 589 CD2 LEU A 38 -15.787 -6.350 -4.191 1.00 0.00 C ATOM 0 H LEU A 38 -14.182 -7.756 -2.146 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.829 -8.851 -2.605 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.244 -8.625 -4.146 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -15.476 -9.749 -4.685 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.608 -7.626 -5.887 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -18.001 -7.149 -5.532 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -17.668 -8.897 -5.547 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.948 -8.058 -4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -16.300 -5.559 -4.739 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -16.172 -6.394 -3.172 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -14.718 -6.139 -4.166 1.00 0.00 H new ATOM 601 N PHE A 39 -14.309 -10.711 -1.689 1.00 0.00 N ATOM 602 CA PHE A 39 -13.929 -12.049 -1.249 1.00 0.00 C ATOM 603 C PHE A 39 -14.513 -12.352 0.127 1.00 0.00 C ATOM 604 O PHE A 39 -15.322 -13.268 0.281 1.00 0.00 O ATOM 605 CB PHE A 39 -12.405 -12.184 -1.212 1.00 0.00 C ATOM 606 CG PHE A 39 -11.928 -13.596 -1.019 1.00 0.00 C ATOM 607 CD1 PHE A 39 -11.723 -14.106 0.252 1.00 0.00 C ATOM 608 CD2 PHE A 39 -11.684 -14.412 -2.112 1.00 0.00 C ATOM 609 CE1 PHE A 39 -11.283 -15.403 0.430 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.243 -15.711 -1.940 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.044 -16.207 -0.667 1.00 0.00 C ATOM 0 H PHE A 39 -13.605 -9.994 -1.516 1.00 0.00 H new ATOM 0 HA PHE A 39 -14.331 -12.768 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -11.992 -11.794 -2.142 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -12.014 -11.564 -0.405 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -11.909 -13.482 1.114 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.840 -14.029 -3.110 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -11.126 -15.788 1.427 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -11.055 -16.337 -2.800 1.00 0.00 H new ATOM 0 HZ PHE A 39 -10.702 -17.222 -0.529 1.00 0.00 H new ATOM 621 N ASN A 40 -14.094 -11.579 1.123 1.00 0.00 N ATOM 622 CA ASN A 40 -14.576 -11.761 2.487 1.00 0.00 C ATOM 623 C ASN A 40 -16.053 -11.391 2.591 1.00 0.00 C ATOM 624 O ASN A 40 -16.875 -12.195 3.029 1.00 0.00 O ATOM 625 CB ASN A 40 -13.753 -10.912 3.457 1.00 0.00 C ATOM 626 CG ASN A 40 -12.275 -11.258 3.422 1.00 0.00 C ATOM 627 OD1 ASN A 40 -11.965 -12.518 3.137 1.00 0.00 O flip ATOM 628 ND2 ASN A 40 -11.422 -10.400 3.651 1.00 0.00 N flip ATOM 0 H ASN A 40 -13.421 -10.820 1.011 1.00 0.00 H new ATOM 0 HA ASN A 40 -14.463 -12.812 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -13.882 -9.858 3.212 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -14.132 -11.052 4.469 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.705 -9.444 3.866 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -10.432 -10.645 3.626 1.00 0.00 H new ATOM 635 N GLY A 41 -16.381 -10.169 2.182 1.00 0.00 N ATOM 636 CA GLY A 41 -17.757 -9.712 2.234 1.00 0.00 C ATOM 637 C GLY A 41 -17.874 -8.277 2.706 1.00 0.00 C ATOM 638 O GLY A 41 -16.888 -7.672 3.126 1.00 0.00 O ATOM 0 H GLY A 41 -15.717 -9.487 1.815 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -18.204 -9.803 1.244 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -18.326 -10.358 2.902 1.00 0.00 H new ATOM 642 N GLN A 42 -19.086 -7.731 2.638 1.00 0.00 N ATOM 643 CA GLN A 42 -19.331 -6.356 3.062 1.00 0.00 C ATOM 644 C GLN A 42 -19.934 -6.313 4.463 1.00 0.00 C ATOM 645 O GLN A 42 -20.171 -5.237 5.013 1.00 0.00 O ATOM 646 CB GLN A 42 -20.265 -5.656 2.073 1.00 0.00 C ATOM 647 CG GLN A 42 -21.646 -6.285 1.992 1.00 0.00 C ATOM 648 CD GLN A 42 -22.578 -5.534 1.062 1.00 0.00 C ATOM 649 OE1 GLN A 42 -22.142 -4.927 0.084 1.00 0.00 O ATOM 650 NE2 GLN A 42 -23.870 -5.573 1.365 1.00 0.00 N ATOM 0 H GLN A 42 -19.912 -8.220 2.294 1.00 0.00 H new ATOM 0 HA GLN A 42 -18.374 -5.835 3.083 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -20.368 -4.610 2.361 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -19.809 -5.671 1.083 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -21.552 -7.316 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -22.084 -6.319 2.989 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -24.186 -6.089 2.186 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -24.547 -5.087 0.777 1.00 0.00 H new ATOM 659 N ASP A 43 -20.182 -7.487 5.035 1.00 0.00 N ATOM 660 CA ASP A 43 -20.759 -7.576 6.372 1.00 0.00 C ATOM 661 C ASP A 43 -19.737 -8.096 7.376 1.00 0.00 C ATOM 662 O ASP A 43 -20.017 -8.184 8.572 1.00 0.00 O ATOM 663 CB ASP A 43 -21.990 -8.485 6.361 1.00 0.00 C ATOM 664 CG ASP A 43 -21.667 -9.891 5.897 1.00 0.00 C ATOM 665 OD1 ASP A 43 -21.328 -10.736 6.753 1.00 0.00 O ATOM 666 OD2 ASP A 43 -21.752 -10.149 4.678 1.00 0.00 O ATOM 0 H ASP A 43 -19.993 -8.388 4.595 1.00 0.00 H new ATOM 0 HA ASP A 43 -21.059 -6.573 6.676 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -22.417 -8.525 7.363 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -22.749 -8.055 5.708 1.00 0.00 H new ATOM 719 N CYS A 47 -12.586 -7.601 7.458 1.00 0.00 N ATOM 720 CA CYS A 47 -12.308 -7.003 6.158 1.00 0.00 C ATOM 721 C CYS A 47 -12.232 -5.485 6.269 1.00 0.00 C ATOM 722 O CYS A 47 -12.067 -4.786 5.269 1.00 0.00 O ATOM 723 CB CYS A 47 -13.388 -7.395 5.149 1.00 0.00 C ATOM 724 SG CYS A 47 -15.036 -6.772 5.551 1.00 0.00 S ATOM 0 HA CYS A 47 -11.345 -7.378 5.811 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -13.102 -7.025 4.165 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -13.429 -8.482 5.081 1.00 0.00 H new ATOM 0 HG CYS A 47 -15.865 -7.095 4.604 1.00 0.00 H new ATOM 730 N LYS A 48 -12.355 -4.982 7.492 1.00 0.00 N ATOM 731 CA LYS A 48 -12.304 -3.547 7.739 1.00 0.00 C ATOM 732 C LYS A 48 -10.863 -3.063 7.853 1.00 0.00 C ATOM 733 O LYS A 48 -10.590 -1.867 7.742 1.00 0.00 O ATOM 734 CB LYS A 48 -13.077 -3.200 9.014 1.00 0.00 C ATOM 735 CG LYS A 48 -14.553 -3.556 8.949 1.00 0.00 C ATOM 736 CD LYS A 48 -15.297 -3.077 10.185 1.00 0.00 C ATOM 737 CE LYS A 48 -16.771 -3.438 10.122 1.00 0.00 C ATOM 738 NZ LYS A 48 -17.516 -2.937 11.311 1.00 0.00 N ATOM 0 H LYS A 48 -12.491 -5.549 8.329 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.769 -3.042 6.893 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.623 -3.721 9.857 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -12.978 -2.132 9.209 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -14.997 -3.109 8.060 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -14.664 -4.636 8.852 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -14.850 -3.521 11.075 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -15.190 -1.996 10.280 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -17.209 -3.019 9.216 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -16.877 -4.521 10.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -18.518 -3.204 11.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -17.115 -3.356 12.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -17.436 -1.901 11.360 1.00 0.00 H new ATOM 752 N GLU A 49 -9.943 -3.998 8.075 1.00 0.00 N ATOM 753 CA GLU A 49 -8.528 -3.664 8.201 1.00 0.00 C ATOM 754 C GLU A 49 -7.986 -3.099 6.892 1.00 0.00 C ATOM 755 O GLU A 49 -7.217 -2.138 6.889 1.00 0.00 O ATOM 756 CB GLU A 49 -7.721 -4.897 8.607 1.00 0.00 C ATOM 757 CG GLU A 49 -8.153 -5.504 9.931 1.00 0.00 C ATOM 758 CD GLU A 49 -7.326 -6.718 10.312 1.00 0.00 C ATOM 759 OE1 GLU A 49 -7.682 -7.835 9.883 1.00 0.00 O ATOM 760 OE2 GLU A 49 -6.322 -6.550 11.035 1.00 0.00 O ATOM 0 H GLU A 49 -10.152 -4.992 8.171 1.00 0.00 H new ATOM 0 HA GLU A 49 -8.429 -2.904 8.976 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.810 -5.652 7.826 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.667 -4.626 8.669 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.071 -4.752 10.716 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -9.203 -5.789 9.871 1.00 0.00 H new ATOM 767 N PHE A 50 -8.393 -3.704 5.780 1.00 0.00 N ATOM 768 CA PHE A 50 -7.950 -3.262 4.463 1.00 0.00 C ATOM 769 C PHE A 50 -8.542 -1.899 4.125 1.00 0.00 C ATOM 770 O PHE A 50 -7.888 -1.067 3.495 1.00 0.00 O ATOM 771 CB PHE A 50 -8.344 -4.283 3.396 1.00 0.00 C ATOM 772 CG PHE A 50 -7.607 -5.588 3.511 1.00 0.00 C ATOM 773 CD1 PHE A 50 -7.960 -6.515 4.478 1.00 0.00 C ATOM 774 CD2 PHE A 50 -6.562 -5.885 2.652 1.00 0.00 C ATOM 775 CE1 PHE A 50 -7.283 -7.715 4.587 1.00 0.00 C ATOM 776 CE2 PHE A 50 -5.881 -7.083 2.756 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.242 -8.000 3.724 1.00 0.00 C ATOM 0 H PHE A 50 -9.029 -4.501 5.765 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.864 -3.174 4.482 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.415 -4.473 3.465 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -8.158 -3.856 2.410 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -8.773 -6.298 5.154 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -6.276 -5.172 1.892 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -7.567 -8.429 5.346 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -5.067 -7.302 2.081 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.712 -8.937 3.806 1.00 0.00 H new ATOM 787 N ILE A 51 -9.782 -1.677 4.546 1.00 0.00 N ATOM 788 CA ILE A 51 -10.459 -0.413 4.290 1.00 0.00 C ATOM 789 C ILE A 51 -9.745 0.735 4.996 1.00 0.00 C ATOM 790 O ILE A 51 -9.363 1.724 4.366 1.00 0.00 O ATOM 791 CB ILE A 51 -11.929 -0.457 4.751 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.631 -1.690 4.178 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.653 0.814 4.330 1.00 0.00 C ATOM 794 CD1 ILE A 51 -14.031 -1.901 4.716 1.00 0.00 C ATOM 0 H ILE A 51 -10.338 -2.356 5.066 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.435 -0.248 3.213 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.951 -0.523 5.839 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.679 -1.598 3.093 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -12.031 -2.573 4.397 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.690 0.769 4.662 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -12.165 1.678 4.781 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.624 0.907 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.464 -2.793 4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.990 -2.026 5.798 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.648 -1.036 4.474 1.00 0.00 H new ATOM 806 N GLU A 52 -9.564 0.597 6.307 1.00 0.00 N ATOM 807 CA GLU A 52 -8.891 1.621 7.096 1.00 0.00 C ATOM 808 C GLU A 52 -7.464 1.827 6.598 1.00 0.00 C ATOM 809 O GLU A 52 -6.955 2.949 6.587 1.00 0.00 O ATOM 810 CB GLU A 52 -8.880 1.240 8.580 1.00 0.00 C ATOM 811 CG GLU A 52 -8.123 -0.043 8.879 1.00 0.00 C ATOM 812 CD GLU A 52 -8.135 -0.396 10.354 1.00 0.00 C ATOM 813 OE1 GLU A 52 -7.292 0.143 11.101 1.00 0.00 O ATOM 814 OE2 GLU A 52 -8.988 -1.212 10.761 1.00 0.00 O ATOM 0 H GLU A 52 -9.874 -0.213 6.843 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.441 2.555 6.981 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.435 2.055 9.151 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -9.908 1.133 8.925 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -8.563 -0.862 8.310 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -7.092 0.061 8.542 1.00 0.00 H new ATOM 821 N LYS A 53 -6.827 0.736 6.183 1.00 0.00 N ATOM 822 CA LYS A 53 -5.463 0.793 5.674 1.00 0.00 C ATOM 823 C LYS A 53 -5.399 1.642 4.410 1.00 0.00 C ATOM 824 O LYS A 53 -4.456 2.406 4.210 1.00 0.00 O ATOM 825 CB LYS A 53 -4.941 -0.614 5.395 1.00 0.00 C ATOM 826 CG LYS A 53 -3.564 -0.641 4.751 1.00 0.00 C ATOM 827 CD LYS A 53 -3.140 -2.057 4.397 1.00 0.00 C ATOM 828 CE LYS A 53 -1.763 -2.080 3.754 1.00 0.00 C ATOM 829 NZ LYS A 53 -1.346 -3.458 3.377 1.00 0.00 N ATOM 0 H LYS A 53 -7.235 -0.199 6.190 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.831 1.255 6.432 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.905 -1.170 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.646 -1.131 4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.571 -0.027 3.851 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.835 -0.201 5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.133 -2.672 5.297 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.869 -2.497 3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -1.767 -1.447 2.867 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -1.033 -1.657 4.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.402 -3.428 2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.317 -4.057 4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.027 -3.853 2.698 1.00 0.00 H new ATOM 843 N TYR A 54 -6.412 1.501 3.561 1.00 0.00 N ATOM 844 CA TYR A 54 -6.481 2.258 2.317 1.00 0.00 C ATOM 845 C TYR A 54 -6.777 3.727 2.599 1.00 0.00 C ATOM 846 O TYR A 54 -6.325 4.614 1.875 1.00 0.00 O ATOM 847 CB TYR A 54 -7.559 1.673 1.399 1.00 0.00 C ATOM 848 CG TYR A 54 -7.775 2.464 0.128 1.00 0.00 C ATOM 849 CD1 TYR A 54 -6.974 2.258 -0.988 1.00 0.00 C ATOM 850 CD2 TYR A 54 -8.782 3.418 0.045 1.00 0.00 C ATOM 851 CE1 TYR A 54 -7.170 2.981 -2.149 1.00 0.00 C ATOM 852 CE2 TYR A 54 -8.984 4.144 -1.114 1.00 0.00 C ATOM 853 CZ TYR A 54 -8.174 3.922 -2.207 1.00 0.00 C ATOM 854 OH TYR A 54 -8.371 4.643 -3.362 1.00 0.00 O ATOM 0 H TYR A 54 -7.197 0.868 3.713 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.514 2.187 1.818 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -7.284 0.651 1.137 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.500 1.620 1.947 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.186 1.521 -0.948 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.417 3.595 0.900 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.538 2.809 -3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -9.772 4.881 -1.163 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.119 5.263 -3.237 1.00 0.00 H new ATOM 864 N LYS A 55 -7.540 3.975 3.659 1.00 0.00 N ATOM 865 CA LYS A 55 -7.902 5.336 4.042 1.00 0.00 C ATOM 866 C LYS A 55 -6.672 6.138 4.458 1.00 0.00 C ATOM 867 O LYS A 55 -6.444 7.242 3.965 1.00 0.00 O ATOM 868 CB LYS A 55 -8.917 5.309 5.188 1.00 0.00 C ATOM 869 CG LYS A 55 -9.344 6.690 5.660 1.00 0.00 C ATOM 870 CD LYS A 55 -10.291 6.611 6.848 1.00 0.00 C ATOM 871 CE LYS A 55 -11.628 5.998 6.459 1.00 0.00 C ATOM 872 NZ LYS A 55 -12.289 6.761 5.365 1.00 0.00 N ATOM 0 H LYS A 55 -7.920 3.251 4.269 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.349 5.822 3.175 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.800 4.756 4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.488 4.764 6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.463 7.269 5.935 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.831 7.220 4.841 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.834 6.017 7.639 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.452 7.610 7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.476 4.966 6.142 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.283 5.971 7.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -13.296 6.504 5.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.199 7.781 5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.834 6.532 4.458 1.00 0.00 H new ATOM 886 N GLU A 56 -5.882 5.575 5.368 1.00 0.00 N ATOM 887 CA GLU A 56 -4.681 6.242 5.858 1.00 0.00 C ATOM 888 C GLU A 56 -3.576 6.260 4.801 1.00 0.00 C ATOM 889 O GLU A 56 -2.876 7.260 4.644 1.00 0.00 O ATOM 890 CB GLU A 56 -4.177 5.553 7.128 1.00 0.00 C ATOM 891 CG GLU A 56 -3.876 4.075 6.940 1.00 0.00 C ATOM 892 CD GLU A 56 -3.420 3.404 8.220 1.00 0.00 C ATOM 893 OE1 GLU A 56 -2.198 3.391 8.482 1.00 0.00 O ATOM 894 OE2 GLU A 56 -4.284 2.890 8.961 1.00 0.00 O ATOM 0 H GLU A 56 -6.053 4.658 5.781 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.945 7.275 6.085 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.274 6.058 7.472 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.924 5.666 7.914 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.768 3.571 6.568 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.104 3.959 6.179 1.00 0.00 H new ATOM 901 N CYS A 57 -3.425 5.153 4.081 1.00 0.00 N ATOM 902 CA CYS A 57 -2.399 5.046 3.048 1.00 0.00 C ATOM 903 C CYS A 57 -2.613 6.078 1.944 1.00 0.00 C ATOM 904 O CYS A 57 -1.657 6.676 1.449 1.00 0.00 O ATOM 905 CB CYS A 57 -2.389 3.640 2.448 1.00 0.00 C ATOM 906 SG CYS A 57 -1.153 3.397 1.151 1.00 0.00 S ATOM 0 H CYS A 57 -3.999 4.318 4.193 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.435 5.242 3.518 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.210 2.918 3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.376 3.425 2.039 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.612 2.222 1.282 1.00 0.00 H new ATOM 912 N MET A 58 -3.869 6.281 1.559 1.00 0.00 N ATOM 913 CA MET A 58 -4.198 7.241 0.510 1.00 0.00 C ATOM 914 C MET A 58 -4.138 8.669 1.041 1.00 0.00 C ATOM 915 O MET A 58 -3.633 9.569 0.370 1.00 0.00 O ATOM 916 CB MET A 58 -5.591 6.958 -0.059 1.00 0.00 C ATOM 917 CG MET A 58 -5.863 7.669 -1.375 1.00 0.00 C ATOM 918 SD MET A 58 -7.481 8.463 -1.415 1.00 0.00 S ATOM 919 CE MET A 58 -7.263 9.729 -0.168 1.00 0.00 C ATOM 0 H MET A 58 -4.674 5.796 1.956 1.00 0.00 H new ATOM 0 HA MET A 58 -3.460 7.134 -0.285 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.704 5.884 -0.205 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.342 7.261 0.671 1.00 0.00 H new ATOM 0 HG2 MET A 58 -5.090 8.419 -1.545 1.00 0.00 H new ATOM 0 HG3 MET A 58 -5.795 6.951 -2.192 1.00 0.00 H new ATOM 0 HE1 MET A 58 -8.232 10.154 0.092 1.00 0.00 H new ATOM 0 HE2 MET A 58 -6.809 9.290 0.720 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.615 10.515 -0.556 1.00 0.00 H new ATOM 929 N LYS A 59 -4.655 8.867 2.250 1.00 0.00 N ATOM 930 CA LYS A 59 -4.658 10.187 2.871 1.00 0.00 C ATOM 931 C LYS A 59 -3.240 10.610 3.242 1.00 0.00 C ATOM 932 O LYS A 59 -2.970 11.792 3.461 1.00 0.00 O ATOM 933 CB LYS A 59 -5.549 10.186 4.116 1.00 0.00 C ATOM 934 CG LYS A 59 -5.710 11.558 4.752 1.00 0.00 C ATOM 935 CD LYS A 59 -6.632 11.512 5.962 1.00 0.00 C ATOM 936 CE LYS A 59 -6.015 10.726 7.108 1.00 0.00 C ATOM 937 NZ LYS A 59 -4.735 11.330 7.569 1.00 0.00 N ATOM 0 H LYS A 59 -5.076 8.132 2.818 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.056 10.903 2.152 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.533 9.802 3.848 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.129 9.501 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.733 11.937 5.053 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.110 12.256 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -6.850 12.528 6.293 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -7.582 11.058 5.679 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -6.718 10.685 7.940 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -5.838 9.699 6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -4.494 10.957 8.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -3.977 11.092 6.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -4.838 12.363 7.622 1.00 0.00 H new ATOM 951 N GLY A 60 -2.338 9.636 3.312 1.00 0.00 N ATOM 952 CA GLY A 60 -0.958 9.925 3.652 1.00 0.00 C ATOM 953 C GLY A 60 -0.286 10.814 2.625 1.00 0.00 C ATOM 954 O GLY A 60 0.644 11.554 2.947 1.00 0.00 O ATOM 0 H GLY A 60 -2.539 8.651 3.139 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.920 10.409 4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.404 8.990 3.738 1.00 0.00 H new ATOM 958 N TYR A 61 -0.757 10.739 1.384 1.00 0.00 N ATOM 959 CA TYR A 61 -0.199 11.542 0.303 1.00 0.00 C ATOM 960 C TYR A 61 -1.237 12.521 -0.237 1.00 0.00 C ATOM 961 O TYR A 61 -0.946 13.321 -1.127 1.00 0.00 O ATOM 962 CB TYR A 61 0.302 10.638 -0.824 1.00 0.00 C ATOM 963 CG TYR A 61 1.369 9.660 -0.385 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.029 8.417 0.131 1.00 0.00 C ATOM 965 CD2 TYR A 61 2.717 9.982 -0.484 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.000 7.521 0.536 1.00 0.00 C ATOM 967 CE2 TYR A 61 3.695 9.092 -0.082 1.00 0.00 C ATOM 968 CZ TYR A 61 3.331 7.863 0.428 1.00 0.00 C ATOM 969 OH TYR A 61 4.302 6.974 0.830 1.00 0.00 O ATOM 0 H TYR A 61 -1.525 10.129 1.103 1.00 0.00 H new ATOM 0 HA TYR A 61 0.640 12.113 0.701 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.541 10.083 -1.236 1.00 0.00 H new ATOM 0 HB3 TYR A 61 0.698 11.259 -1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -0.013 8.145 0.217 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.005 10.944 -0.882 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.718 6.558 0.935 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.738 9.357 -0.167 1.00 0.00 H new ATOM 0 HH TYR A 61 5.187 7.369 0.686 1.00 0.00 H new ATOM 979 N GLY A 62 -2.449 12.453 0.307 1.00 0.00 N ATOM 980 CA GLY A 62 -3.510 13.339 -0.135 1.00 0.00 C ATOM 981 C GLY A 62 -4.750 13.245 0.732 1.00 0.00 C ATOM 982 O GLY A 62 -4.657 13.125 1.953 1.00 0.00 O ATOM 0 H GLY A 62 -2.714 11.801 1.045 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.145 14.366 -0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.773 13.099 -1.165 1.00 0.00 H new ATOM 986 N PHE A 63 -5.915 13.303 0.093 1.00 0.00 N ATOM 987 CA PHE A 63 -7.191 13.226 0.797 1.00 0.00 C ATOM 988 C PHE A 63 -8.346 13.192 -0.196 1.00 0.00 C ATOM 989 O PHE A 63 -8.343 13.920 -1.190 1.00 0.00 O ATOM 990 CB PHE A 63 -7.358 14.414 1.747 1.00 0.00 C ATOM 991 CG PHE A 63 -8.634 14.373 2.543 1.00 0.00 C ATOM 992 CD1 PHE A 63 -8.726 13.600 3.689 1.00 0.00 C ATOM 993 CD2 PHE A 63 -9.740 15.104 2.142 1.00 0.00 C ATOM 994 CE1 PHE A 63 -9.897 13.558 4.422 1.00 0.00 C ATOM 995 CE2 PHE A 63 -10.915 15.066 2.870 1.00 0.00 C ATOM 996 CZ PHE A 63 -10.992 14.292 4.012 1.00 0.00 C ATOM 0 H PHE A 63 -6.001 13.404 -0.918 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.199 12.306 1.382 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -6.512 14.441 2.434 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.329 15.338 1.169 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.872 13.023 4.014 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -9.684 15.711 1.250 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -9.955 12.952 5.314 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -11.771 15.640 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 63 -11.908 14.261 4.583 1.00 0.00 H new ATOM 1006 N GLU A 64 -9.334 12.347 0.080 1.00 0.00 N ATOM 1007 CA GLU A 64 -10.495 12.219 -0.792 1.00 0.00 C ATOM 1008 C GLU A 64 -11.612 11.442 -0.101 1.00 0.00 C ATOM 1009 O GLU A 64 -12.789 11.620 -0.412 1.00 0.00 O ATOM 1010 CB GLU A 64 -10.104 11.521 -2.096 1.00 0.00 C ATOM 1011 CG GLU A 64 -11.234 11.445 -3.111 1.00 0.00 C ATOM 1012 CD GLU A 64 -11.805 12.808 -3.454 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -11.084 13.616 -4.075 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -12.974 13.068 -3.099 1.00 0.00 O ATOM 0 H GLU A 64 -9.354 11.741 0.900 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.860 13.221 -1.019 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -9.262 12.049 -2.542 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -9.763 10.511 -1.869 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -10.868 10.969 -4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -12.029 10.811 -2.717 1.00 0.00 H new ATOM 1021 N VAL A 65 -11.232 10.580 0.837 1.00 0.00 N ATOM 1022 CA VAL A 65 -12.189 9.775 1.571 1.00 0.00 C ATOM 1023 C VAL A 65 -13.179 10.652 2.338 1.00 0.00 C ATOM 1024 O VAL A 65 -12.842 11.762 2.750 1.00 0.00 O ATOM 1025 CB VAL A 65 -11.467 8.842 2.556 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -10.615 7.831 1.806 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -10.622 9.646 3.532 1.00 0.00 C ATOM 0 H VAL A 65 -10.260 10.424 1.104 1.00 0.00 H new ATOM 0 HA VAL A 65 -12.740 9.179 0.844 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.217 8.296 3.128 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -10.111 7.179 2.520 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -11.251 7.232 1.153 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -9.871 8.356 1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -10.119 8.968 4.221 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -9.878 10.222 2.981 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.263 10.325 4.094 1.00 0.00 H new