USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 377 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 45 GLN : amide:sc= -1.85 K(o=-1.9,f=-5.3!) USER MOD Set 1.2: A 68 TYR OH : rot 180:sc=-0.00863 USER MOD Set 2.1: A 51 TYR OH : rot 129:sc= 0.607 USER MOD Set 2.2: A 63 THR OG1 : rot -9:sc= 0.708 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot -55:sc= -1.09 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.121 X(o=-0.12,f=0) USER MOD Single : A 48 GLN : amide:sc= -0.0502 X(o=-0.05,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.121 X(o=-0.12,f=-0.57) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -121:sc= -2.1 USER MOD Single : A 56 SER OG : rot -46:sc= 0.395 USER MOD Single : A 59 HIS : no HD1:sc= -0.407 X(o=-0.41,f=-0.27) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -1.14 K(o=-1.1,f=-5!) USER MOD Single : A 70 HIS : no HE2:sc= -7.8! C(o=-7.8!,f=-8.1!) USER MOD Single : A 74 THR OG1 : rot -106:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -5.428 -3.402 3.926 1.00 0.00 N ATOM 379 CA ALA A 27 -5.744 -2.113 4.514 1.00 0.00 C ATOM 380 C ALA A 27 -5.510 -2.156 6.020 1.00 0.00 C ATOM 381 O ALA A 27 -5.234 -1.128 6.641 1.00 0.00 O ATOM 382 CB ALA A 27 -7.183 -1.724 4.208 1.00 0.00 C ATOM 0 HA ALA A 27 -5.088 -1.359 4.078 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.401 -0.755 4.657 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.322 -1.663 3.129 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.858 -2.475 4.619 1.00 0.00 H new ATOM 388 N SER A 28 -5.615 -3.353 6.613 1.00 0.00 N ATOM 389 CA SER A 28 -5.405 -3.508 8.049 1.00 0.00 C ATOM 390 C SER A 28 -4.076 -2.888 8.472 1.00 0.00 C ATOM 391 O SER A 28 -3.927 -2.426 9.604 1.00 0.00 O ATOM 392 CB SER A 28 -5.441 -4.989 8.437 1.00 0.00 C ATOM 393 OG SER A 28 -4.686 -5.232 9.612 1.00 0.00 O ATOM 0 H SER A 28 -5.842 -4.217 6.122 1.00 0.00 H new ATOM 0 HA SER A 28 -6.210 -2.988 8.568 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.473 -5.301 8.595 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.047 -5.591 7.618 1.00 0.00 H new ATOM 0 HG SER A 28 -4.728 -6.185 9.837 1.00 0.00 H new ATOM 399 N GLU A 29 -3.116 -2.878 7.553 1.00 0.00 N ATOM 400 CA GLU A 29 -1.800 -2.311 7.827 1.00 0.00 C ATOM 401 C GLU A 29 -1.902 -0.810 8.081 1.00 0.00 C ATOM 402 O GLU A 29 -1.388 -0.300 9.079 1.00 0.00 O ATOM 403 CB GLU A 29 -0.855 -2.580 6.654 1.00 0.00 C ATOM 404 CG GLU A 29 0.584 -2.173 6.926 1.00 0.00 C ATOM 405 CD GLU A 29 1.205 -1.419 5.766 1.00 0.00 C ATOM 406 OE1 GLU A 29 0.841 -0.241 5.561 1.00 0.00 O ATOM 407 OE2 GLU A 29 2.055 -2.005 5.063 1.00 0.00 O ATOM 0 H GLU A 29 -3.224 -3.256 6.612 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.401 -2.788 8.722 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.884 -3.642 6.412 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.216 -2.043 5.777 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.619 -1.550 7.820 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.177 -3.064 7.135 1.00 0.00 H new ATOM 414 N ASP A 30 -2.572 -0.106 7.173 1.00 0.00 N ATOM 415 CA ASP A 30 -2.744 1.337 7.298 1.00 0.00 C ATOM 416 C ASP A 30 -3.403 1.690 8.628 1.00 0.00 C ATOM 417 O ASP A 30 -3.166 2.762 9.184 1.00 0.00 O ATOM 418 CB ASP A 30 -3.585 1.874 6.138 1.00 0.00 C ATOM 419 CG ASP A 30 -2.987 3.124 5.522 1.00 0.00 C ATOM 420 OD1 ASP A 30 -2.556 4.013 6.285 1.00 0.00 O ATOM 421 OD2 ASP A 30 -2.950 3.214 4.277 1.00 0.00 O ATOM 0 H ASP A 30 -3.004 -0.512 6.343 1.00 0.00 H new ATOM 0 HA ASP A 30 -1.758 1.801 7.266 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.678 1.103 5.373 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.592 2.093 6.493 1.00 0.00 H new ATOM 426 N GLU A 31 -4.224 0.777 9.136 1.00 0.00 N ATOM 427 CA GLU A 31 -4.907 0.990 10.404 1.00 0.00 C ATOM 428 C GLU A 31 -3.906 1.007 11.553 1.00 0.00 C ATOM 429 O GLU A 31 -4.050 1.767 12.511 1.00 0.00 O ATOM 430 CB GLU A 31 -5.954 -0.101 10.637 1.00 0.00 C ATOM 431 CG GLU A 31 -7.056 -0.116 9.590 1.00 0.00 C ATOM 432 CD GLU A 31 -8.011 1.052 9.732 1.00 0.00 C ATOM 433 OE1 GLU A 31 -9.002 0.923 10.482 1.00 0.00 O ATOM 434 OE2 GLU A 31 -7.767 2.099 9.093 1.00 0.00 O ATOM 0 H GLU A 31 -4.432 -0.116 8.689 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.410 1.956 10.364 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.459 -1.072 10.647 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.401 0.039 11.621 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.608 -0.096 8.596 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.614 -1.049 9.669 1.00 0.00 H new ATOM 441 N ALA A 32 -2.885 0.163 11.445 1.00 0.00 N ATOM 442 CA ALA A 32 -1.855 0.083 12.468 1.00 0.00 C ATOM 443 C ALA A 32 -0.975 1.324 12.451 1.00 0.00 C ATOM 444 O ALA A 32 -0.523 1.790 13.496 1.00 0.00 O ATOM 445 CB ALA A 32 -1.014 -1.171 12.280 1.00 0.00 C ATOM 0 H ALA A 32 -2.751 -0.474 10.659 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.345 0.029 13.440 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.248 -1.215 13.054 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.653 -2.051 12.351 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.538 -1.146 11.300 1.00 0.00 H new ATOM 451 N ILE A 33 -0.739 1.862 11.259 1.00 0.00 N ATOM 452 CA ILE A 33 0.085 3.058 11.122 1.00 0.00 C ATOM 453 C ILE A 33 -0.643 4.283 11.652 1.00 0.00 C ATOM 454 O ILE A 33 -0.049 5.133 12.314 1.00 0.00 O ATOM 455 CB ILE A 33 0.495 3.329 9.661 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.830 2.025 8.938 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.681 4.283 9.625 1.00 0.00 C ATOM 458 CD1 ILE A 33 1.310 2.224 7.515 1.00 0.00 C ATOM 0 H ILE A 33 -1.103 1.493 10.381 1.00 0.00 H new ATOM 0 HA ILE A 33 0.985 2.871 11.707 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.346 3.791 9.143 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.599 1.495 9.501 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.054 1.388 8.928 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.966 4.470 8.590 1.00 0.00 H new ATOM 0 HG22 ILE A 33 1.406 5.224 10.102 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.522 3.839 10.158 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.528 1.255 7.066 1.00 0.00 H new ATOM 0 HD12 ILE A 33 0.535 2.726 6.936 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.213 2.835 7.518 1.00 0.00 H new ATOM 470 N ILE A 34 -1.936 4.371 11.357 1.00 0.00 N ATOM 471 CA ILE A 34 -2.737 5.498 11.811 1.00 0.00 C ATOM 472 C ILE A 34 -2.856 5.501 13.327 1.00 0.00 C ATOM 473 O ILE A 34 -2.854 6.558 13.957 1.00 0.00 O ATOM 474 CB ILE A 34 -4.146 5.489 11.189 1.00 0.00 C ATOM 475 CG1 ILE A 34 -4.856 4.174 11.498 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.064 5.714 9.686 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.301 4.147 11.049 1.00 0.00 C ATOM 0 H ILE A 34 -2.447 3.679 10.809 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.223 6.402 11.484 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.724 6.302 11.627 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.319 3.358 11.015 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.814 3.991 12.572 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.068 5.705 9.261 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.595 6.678 9.487 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.471 4.921 9.231 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.742 3.183 11.301 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.853 4.941 11.552 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.350 4.298 9.971 1.00 0.00 H new ATOM 489 N LYS A 35 -2.951 4.311 13.912 1.00 0.00 N ATOM 490 CA LYS A 35 -3.058 4.185 15.360 1.00 0.00 C ATOM 491 C LYS A 35 -1.715 4.484 16.016 1.00 0.00 C ATOM 492 O LYS A 35 -1.654 5.080 17.094 1.00 0.00 O ATOM 493 CB LYS A 35 -3.530 2.779 15.740 1.00 0.00 C ATOM 494 CG LYS A 35 -4.668 2.772 16.747 1.00 0.00 C ATOM 495 CD LYS A 35 -6.022 2.732 16.057 1.00 0.00 C ATOM 496 CE LYS A 35 -7.009 1.854 16.811 1.00 0.00 C ATOM 497 NZ LYS A 35 -7.562 0.773 15.947 1.00 0.00 N ATOM 0 H LYS A 35 -2.956 3.424 13.408 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.792 4.907 15.718 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.850 2.256 14.839 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.689 2.221 16.151 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.568 1.909 17.405 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.605 3.660 17.375 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.421 3.743 15.978 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.902 2.356 15.041 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.514 1.411 17.675 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.825 2.468 17.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.230 0.197 16.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.056 1.196 15.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.786 0.171 15.605 1.00 0.00 H new ATOM 511 N GLY A 36 -0.641 4.071 15.352 1.00 0.00 N ATOM 512 CA GLY A 36 0.691 4.304 15.874 1.00 0.00 C ATOM 513 C GLY A 36 1.030 5.778 15.949 1.00 0.00 C ATOM 514 O GLY A 36 1.461 6.271 16.991 1.00 0.00 O ATOM 0 H GLY A 36 -0.670 3.578 14.460 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.771 3.864 16.868 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.420 3.798 15.242 1.00 0.00 H new ATOM 518 N LEU A 37 0.834 6.486 14.841 1.00 0.00 N ATOM 519 CA LEU A 37 1.118 7.914 14.785 1.00 0.00 C ATOM 520 C LEU A 37 0.108 8.700 15.613 1.00 0.00 C ATOM 521 O LEU A 37 0.430 9.743 16.180 1.00 0.00 O ATOM 522 CB LEU A 37 1.098 8.405 13.336 1.00 0.00 C ATOM 523 CG LEU A 37 2.445 8.345 12.613 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.524 7.106 11.736 1.00 0.00 C ATOM 525 CD2 LEU A 37 2.663 9.601 11.784 1.00 0.00 C ATOM 0 H LEU A 37 0.479 6.093 13.969 1.00 0.00 H new ATOM 0 HA LEU A 37 2.112 8.078 15.202 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.376 7.810 12.777 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.741 9.435 13.322 1.00 0.00 H new ATOM 0 HG LEU A 37 3.235 8.287 13.362 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.489 7.080 11.229 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.414 6.215 12.354 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.726 7.134 10.995 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.626 9.540 11.277 1.00 0.00 H new ATOM 0 HD22 LEU A 37 1.868 9.691 11.043 1.00 0.00 H new ATOM 0 HD23 LEU A 37 2.651 10.474 12.436 1.00 0.00 H new ATOM 537 N ALA A 38 -1.117 8.190 15.678 1.00 0.00 N ATOM 538 CA ALA A 38 -2.175 8.843 16.436 1.00 0.00 C ATOM 539 C ALA A 38 -1.831 8.900 17.922 1.00 0.00 C ATOM 540 O ALA A 38 -2.313 9.771 18.645 1.00 0.00 O ATOM 541 CB ALA A 38 -3.498 8.121 16.228 1.00 0.00 C ATOM 0 H ALA A 38 -1.401 7.327 15.215 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.270 9.866 16.071 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -4.279 8.621 16.801 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.758 8.136 15.170 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.406 7.088 16.564 1.00 0.00 H new ATOM 547 N ARG A 39 -1.002 7.963 18.372 1.00 0.00 N ATOM 548 CA ARG A 39 -0.605 7.910 19.774 1.00 0.00 C ATOM 549 C ARG A 39 0.765 8.548 19.991 1.00 0.00 C ATOM 550 O ARG A 39 0.968 9.284 20.955 1.00 0.00 O ATOM 551 CB ARG A 39 -0.592 6.463 20.270 1.00 0.00 C ATOM 552 CG ARG A 39 -0.969 6.320 21.735 1.00 0.00 C ATOM 553 CD ARG A 39 -0.967 4.865 22.173 1.00 0.00 C ATOM 554 NE ARG A 39 -1.042 4.731 23.626 1.00 0.00 N ATOM 555 CZ ARG A 39 -1.406 3.615 24.250 1.00 0.00 C ATOM 556 NH1 ARG A 39 -1.727 2.531 23.554 1.00 0.00 N ATOM 557 NH2 ARG A 39 -1.450 3.581 25.575 1.00 0.00 N ATOM 0 H ARG A 39 -0.594 7.233 17.788 1.00 0.00 H new ATOM 0 HA ARG A 39 -1.338 8.479 20.347 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.283 5.874 19.666 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.402 6.044 20.117 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.268 6.886 22.349 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -1.957 6.749 21.901 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.811 4.348 21.717 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.062 4.378 21.810 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.801 5.542 24.196 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.695 2.551 22.535 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.005 1.678 24.039 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.205 4.411 26.115 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -1.729 2.725 26.054 1.00 0.00 H new ATOM 571 N PHE A 40 1.700 8.259 19.095 1.00 0.00 N ATOM 572 CA PHE A 40 3.049 8.808 19.202 1.00 0.00 C ATOM 573 C PHE A 40 3.631 9.132 17.829 1.00 0.00 C ATOM 574 O PHE A 40 3.617 8.297 16.925 1.00 0.00 O ATOM 575 CB PHE A 40 3.964 7.827 19.937 1.00 0.00 C ATOM 576 CG PHE A 40 3.934 6.432 19.381 1.00 0.00 C ATOM 577 CD1 PHE A 40 3.013 5.506 19.846 1.00 0.00 C ATOM 578 CD2 PHE A 40 4.828 6.043 18.395 1.00 0.00 C ATOM 579 CE1 PHE A 40 2.985 4.221 19.339 1.00 0.00 C ATOM 580 CE2 PHE A 40 4.803 4.760 17.884 1.00 0.00 C ATOM 581 CZ PHE A 40 3.881 3.848 18.356 1.00 0.00 C ATOM 0 H PHE A 40 1.552 7.651 18.289 1.00 0.00 H new ATOM 0 HA PHE A 40 2.985 9.736 19.770 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.987 8.201 19.898 1.00 0.00 H new ATOM 0 HB3 PHE A 40 3.676 7.795 20.988 1.00 0.00 H new ATOM 0 HD1 PHE A 40 2.309 5.792 20.613 1.00 0.00 H new ATOM 0 HD2 PHE A 40 5.553 6.752 18.022 1.00 0.00 H new ATOM 0 HE1 PHE A 40 2.263 3.509 19.711 1.00 0.00 H new ATOM 0 HE2 PHE A 40 5.505 4.471 17.116 1.00 0.00 H new ATOM 0 HZ PHE A 40 3.860 2.844 17.958 1.00 0.00 H new ATOM 591 N THR A 41 4.148 10.352 17.687 1.00 0.00 N ATOM 592 CA THR A 41 4.745 10.801 16.433 1.00 0.00 C ATOM 593 C THR A 41 5.198 12.255 16.540 1.00 0.00 C ATOM 594 O THR A 41 4.789 13.103 15.748 1.00 0.00 O ATOM 595 CB THR A 41 3.754 10.649 15.275 1.00 0.00 C ATOM 596 OG1 THR A 41 4.333 11.091 14.060 1.00 0.00 O ATOM 597 CG2 THR A 41 2.475 11.424 15.480 1.00 0.00 C ATOM 0 H THR A 41 4.164 11.050 18.431 1.00 0.00 H new ATOM 0 HA THR A 41 5.615 10.176 16.234 1.00 0.00 H new ATOM 0 HB THR A 41 3.515 9.586 15.236 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.650 12.013 14.165 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.817 11.273 14.624 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.979 11.074 16.385 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.704 12.485 15.579 1.00 0.00 H new ATOM 605 N LYS A 42 6.040 12.536 17.528 1.00 0.00 N ATOM 606 CA LYS A 42 6.542 13.889 17.741 1.00 0.00 C ATOM 607 C LYS A 42 7.979 14.025 17.244 1.00 0.00 C ATOM 608 O LYS A 42 8.847 14.531 17.954 1.00 0.00 O ATOM 609 CB LYS A 42 6.464 14.256 19.224 1.00 0.00 C ATOM 610 CG LYS A 42 5.142 13.883 19.878 1.00 0.00 C ATOM 611 CD LYS A 42 4.249 15.099 20.070 1.00 0.00 C ATOM 612 CE LYS A 42 2.779 14.712 20.086 1.00 0.00 C ATOM 613 NZ LYS A 42 1.935 15.705 19.367 1.00 0.00 N ATOM 0 H LYS A 42 6.389 11.846 18.193 1.00 0.00 H new ATOM 0 HA LYS A 42 5.916 14.575 17.170 1.00 0.00 H new ATOM 0 HB2 LYS A 42 7.275 13.758 19.755 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.623 15.329 19.332 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.626 13.146 19.263 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.333 13.415 20.844 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.506 15.597 21.005 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.429 15.815 19.268 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.657 13.731 19.626 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.438 14.625 21.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.940 15.404 19.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.031 16.636 19.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.243 15.770 18.376 1.00 0.00 H new ATOM 627 N GLY A 43 8.220 13.572 16.018 1.00 0.00 N ATOM 628 CA GLY A 43 9.553 13.655 15.448 1.00 0.00 C ATOM 629 C GLY A 43 9.544 14.080 13.990 1.00 0.00 C ATOM 630 O GLY A 43 10.564 13.992 13.308 1.00 0.00 O ATOM 0 H GLY A 43 7.518 13.150 15.410 1.00 0.00 H new ATOM 0 HA2 GLY A 43 10.146 14.364 16.025 1.00 0.00 H new ATOM 0 HA3 GLY A 43 10.042 12.685 15.536 1.00 0.00 H new ATOM 634 N GLN A 44 8.390 14.541 13.511 1.00 0.00 N ATOM 635 CA GLN A 44 8.256 14.980 12.124 1.00 0.00 C ATOM 636 C GLN A 44 8.728 13.897 11.153 1.00 0.00 C ATOM 637 O GLN A 44 9.112 14.192 10.021 1.00 0.00 O ATOM 638 CB GLN A 44 9.051 16.269 11.899 1.00 0.00 C ATOM 639 CG GLN A 44 8.203 17.420 11.379 1.00 0.00 C ATOM 640 CD GLN A 44 8.932 18.263 10.350 1.00 0.00 C ATOM 641 OE1 GLN A 44 9.157 19.456 10.556 1.00 0.00 O ATOM 642 NE2 GLN A 44 9.307 17.645 9.237 1.00 0.00 N ATOM 0 H GLN A 44 7.536 14.620 14.062 1.00 0.00 H new ATOM 0 HA GLN A 44 7.200 15.171 11.932 1.00 0.00 H new ATOM 0 HB2 GLN A 44 9.518 16.567 12.838 1.00 0.00 H new ATOM 0 HB3 GLN A 44 9.856 16.072 11.191 1.00 0.00 H new ATOM 0 HG2 GLN A 44 7.290 17.023 10.936 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.903 18.052 12.215 1.00 0.00 H new ATOM 0 HE21 GLN A 44 9.099 16.655 9.109 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.803 18.160 8.510 1.00 0.00 H new ATOM 651 N GLN A 45 8.695 12.645 11.603 1.00 0.00 N ATOM 652 CA GLN A 45 9.118 11.521 10.777 1.00 0.00 C ATOM 653 C GLN A 45 8.944 10.203 11.527 1.00 0.00 C ATOM 654 O GLN A 45 9.774 9.301 11.419 1.00 0.00 O ATOM 655 CB GLN A 45 10.580 11.688 10.353 1.00 0.00 C ATOM 656 CG GLN A 45 10.943 10.907 9.102 1.00 0.00 C ATOM 657 CD GLN A 45 11.708 9.634 9.410 1.00 0.00 C ATOM 658 OE1 GLN A 45 12.110 9.399 10.551 1.00 0.00 O ATOM 659 NE2 GLN A 45 11.917 8.808 8.393 1.00 0.00 N ATOM 0 H GLN A 45 8.379 12.385 12.537 1.00 0.00 H new ATOM 0 HA GLN A 45 8.490 11.502 9.886 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.782 12.746 10.182 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.226 11.368 11.171 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.032 10.657 8.558 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.543 11.537 8.446 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.566 9.043 7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 45 12.429 7.938 8.540 1.00 0.00 H new ATOM 668 N ARG A 46 7.862 10.103 12.289 1.00 0.00 N ATOM 669 CA ARG A 46 7.578 8.901 13.064 1.00 0.00 C ATOM 670 C ARG A 46 7.126 7.753 12.167 1.00 0.00 C ATOM 671 O ARG A 46 7.233 6.592 12.544 1.00 0.00 O ATOM 672 CB ARG A 46 6.510 9.182 14.121 1.00 0.00 C ATOM 673 CG ARG A 46 6.371 8.072 15.153 1.00 0.00 C ATOM 674 CD ARG A 46 7.602 7.975 16.041 1.00 0.00 C ATOM 675 NE ARG A 46 7.473 8.786 17.249 1.00 0.00 N ATOM 676 CZ ARG A 46 8.506 9.201 17.980 1.00 0.00 C ATOM 677 NH1 ARG A 46 9.746 8.877 17.633 1.00 0.00 N ATOM 678 NH2 ARG A 46 8.298 9.939 19.061 1.00 0.00 N ATOM 0 H ARG A 46 7.165 10.841 12.387 1.00 0.00 H new ATOM 0 HA ARG A 46 8.503 8.606 13.559 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.752 10.114 14.632 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.550 9.330 13.626 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.491 8.256 15.769 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.212 7.121 14.646 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.767 6.934 16.319 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.479 8.297 15.480 1.00 0.00 H new ATOM 0 HE ARG A 46 6.535 9.050 17.551 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.911 8.308 16.803 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.534 9.198 18.196 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.347 10.189 19.333 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.089 10.257 19.621 1.00 0.00 H new ATOM 692 N PHE A 47 6.603 8.080 10.989 1.00 0.00 N ATOM 693 CA PHE A 47 6.116 7.061 10.055 1.00 0.00 C ATOM 694 C PHE A 47 7.097 5.892 9.935 1.00 0.00 C ATOM 695 O PHE A 47 6.689 4.731 9.901 1.00 0.00 O ATOM 696 CB PHE A 47 5.872 7.662 8.663 1.00 0.00 C ATOM 697 CG PHE A 47 5.487 9.116 8.675 1.00 0.00 C ATOM 698 CD1 PHE A 47 4.181 9.503 8.931 1.00 0.00 C ATOM 699 CD2 PHE A 47 6.435 10.097 8.429 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.829 10.839 8.942 1.00 0.00 C ATOM 701 CE2 PHE A 47 6.089 11.434 8.439 1.00 0.00 C ATOM 702 CZ PHE A 47 4.785 11.805 8.696 1.00 0.00 C ATOM 0 H PHE A 47 6.504 9.039 10.656 1.00 0.00 H new ATOM 0 HA PHE A 47 5.174 6.687 10.457 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.776 7.542 8.065 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.085 7.094 8.168 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.430 8.752 9.124 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.457 9.812 8.227 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.808 11.128 9.143 1.00 0.00 H new ATOM 0 HE2 PHE A 47 6.838 12.188 8.246 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.512 12.850 8.705 1.00 0.00 H new ATOM 712 N GLN A 48 8.385 6.202 9.867 1.00 0.00 N ATOM 713 CA GLN A 48 9.408 5.169 9.750 1.00 0.00 C ATOM 714 C GLN A 48 9.543 4.372 11.048 1.00 0.00 C ATOM 715 O GLN A 48 9.484 3.140 11.042 1.00 0.00 O ATOM 716 CB GLN A 48 10.755 5.793 9.379 1.00 0.00 C ATOM 717 CG GLN A 48 11.804 4.773 8.970 1.00 0.00 C ATOM 718 CD GLN A 48 13.214 5.328 9.039 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.897 5.447 8.023 1.00 0.00 O ATOM 720 NE2 GLN A 48 13.656 5.668 10.244 1.00 0.00 N ATOM 0 H GLN A 48 8.746 7.156 9.891 1.00 0.00 H new ATOM 0 HA GLN A 48 9.100 4.484 8.960 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.607 6.498 8.561 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.128 6.365 10.229 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.729 3.900 9.618 1.00 0.00 H new ATOM 0 HG3 GLN A 48 11.600 4.434 7.954 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.054 5.552 11.059 1.00 0.00 H new ATOM 0 HE22 GLN A 48 14.597 6.045 10.354 1.00 0.00 H new ATOM 729 N GLN A 49 9.726 5.082 12.157 1.00 0.00 N ATOM 730 CA GLN A 49 9.874 4.440 13.462 1.00 0.00 C ATOM 731 C GLN A 49 8.662 3.571 13.784 1.00 0.00 C ATOM 732 O GLN A 49 8.804 2.404 14.150 1.00 0.00 O ATOM 733 CB GLN A 49 10.062 5.495 14.553 1.00 0.00 C ATOM 734 CG GLN A 49 11.462 6.084 14.593 1.00 0.00 C ATOM 735 CD GLN A 49 12.125 5.928 15.949 1.00 0.00 C ATOM 736 OE1 GLN A 49 11.949 4.916 16.626 1.00 0.00 O ATOM 737 NE2 GLN A 49 12.890 6.935 16.353 1.00 0.00 N ATOM 0 H GLN A 49 9.776 6.101 12.180 1.00 0.00 H new ATOM 0 HA GLN A 49 10.756 3.801 13.426 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.343 6.299 14.397 1.00 0.00 H new ATOM 0 HB3 GLN A 49 9.837 5.049 15.522 1.00 0.00 H new ATOM 0 HG2 GLN A 49 12.077 5.600 13.835 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.414 7.142 14.336 1.00 0.00 H new ATOM 0 HE21 GLN A 49 13.008 7.756 15.759 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.360 6.888 17.257 1.00 0.00 H new ATOM 746 N ILE A 50 7.475 4.146 13.642 1.00 0.00 N ATOM 747 CA ILE A 50 6.238 3.427 13.912 1.00 0.00 C ATOM 748 C ILE A 50 6.139 2.185 13.034 1.00 0.00 C ATOM 749 O ILE A 50 5.700 1.126 13.482 1.00 0.00 O ATOM 750 CB ILE A 50 5.001 4.336 13.691 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.845 3.911 14.598 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.564 4.335 12.232 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.553 2.427 14.562 1.00 0.00 C ATOM 0 H ILE A 50 7.343 5.111 13.340 1.00 0.00 H new ATOM 0 HA ILE A 50 6.253 3.120 14.958 1.00 0.00 H new ATOM 0 HB ILE A 50 5.290 5.354 13.953 1.00 0.00 H new ATOM 0 HG12 ILE A 50 4.074 4.202 15.623 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.947 4.455 14.306 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.695 4.982 12.112 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.379 4.702 11.608 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.305 3.320 11.930 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.721 2.203 15.230 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.291 2.132 13.546 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.436 1.875 14.884 1.00 0.00 H new ATOM 765 N TYR A 51 6.562 2.323 11.781 1.00 0.00 N ATOM 766 CA TYR A 51 6.533 1.213 10.838 1.00 0.00 C ATOM 767 C TYR A 51 7.280 0.012 11.407 1.00 0.00 C ATOM 768 O TYR A 51 6.772 -1.110 11.408 1.00 0.00 O ATOM 769 CB TYR A 51 7.145 1.633 9.498 1.00 0.00 C ATOM 770 CG TYR A 51 7.309 0.494 8.514 1.00 0.00 C ATOM 771 CD1 TYR A 51 6.214 -0.241 8.081 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.563 0.153 8.021 1.00 0.00 C ATOM 773 CE1 TYR A 51 6.361 -1.282 7.184 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.719 -0.885 7.124 1.00 0.00 C ATOM 775 CZ TYR A 51 7.615 -1.600 6.708 1.00 0.00 C ATOM 776 OH TYR A 51 7.767 -2.636 5.815 1.00 0.00 O ATOM 0 H TYR A 51 6.929 3.194 11.396 1.00 0.00 H new ATOM 0 HA TYR A 51 5.494 0.929 10.671 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.517 2.401 9.048 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.120 2.085 9.681 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.230 0.005 8.452 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.430 0.709 8.345 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.498 -1.843 6.858 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.701 -1.136 6.750 1.00 0.00 H new ATOM 0 HH TYR A 51 8.281 -2.327 5.040 1.00 0.00 H new ATOM 786 N TYR A 52 8.487 0.262 11.895 1.00 0.00 N ATOM 787 CA TYR A 52 9.312 -0.791 12.477 1.00 0.00 C ATOM 788 C TYR A 52 8.712 -1.295 13.787 1.00 0.00 C ATOM 789 O TYR A 52 8.922 -2.444 14.174 1.00 0.00 O ATOM 790 CB TYR A 52 10.732 -0.281 12.718 1.00 0.00 C ATOM 791 CG TYR A 52 11.613 -0.330 11.490 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.426 0.561 10.440 1.00 0.00 C ATOM 793 CD2 TYR A 52 12.630 -1.269 11.380 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.229 0.518 9.317 1.00 0.00 C ATOM 795 CE2 TYR A 52 13.438 -1.319 10.259 1.00 0.00 C ATOM 796 CZ TYR A 52 13.233 -0.423 9.230 1.00 0.00 C ATOM 797 OH TYR A 52 14.036 -0.469 8.113 1.00 0.00 O ATOM 0 H TYR A 52 8.919 1.186 11.900 1.00 0.00 H new ATOM 0 HA TYR A 52 9.345 -1.621 11.771 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.683 0.747 13.078 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.192 -0.874 13.508 1.00 0.00 H new ATOM 0 HD1 TYR A 52 10.640 1.299 10.503 1.00 0.00 H new ATOM 0 HD2 TYR A 52 12.793 -1.972 12.183 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.071 1.219 8.510 1.00 0.00 H new ATOM 0 HE2 TYR A 52 14.225 -2.055 10.189 1.00 0.00 H new ATOM 0 HH TYR A 52 14.694 -1.189 8.212 1.00 0.00 H new ATOM 807 N ALA A 53 7.969 -0.427 14.469 1.00 0.00 N ATOM 808 CA ALA A 53 7.347 -0.788 15.737 1.00 0.00 C ATOM 809 C ALA A 53 6.195 -1.762 15.531 1.00 0.00 C ATOM 810 O ALA A 53 6.142 -2.819 16.161 1.00 0.00 O ATOM 811 CB ALA A 53 6.863 0.459 16.460 1.00 0.00 C ATOM 0 H ALA A 53 7.784 0.529 14.165 1.00 0.00 H new ATOM 0 HA ALA A 53 8.099 -1.284 16.351 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.401 0.175 17.405 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.709 1.119 16.653 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.132 0.978 15.840 1.00 0.00 H new ATOM 817 N TYR A 54 5.277 -1.402 14.646 1.00 0.00 N ATOM 818 CA TYR A 54 4.125 -2.250 14.353 1.00 0.00 C ATOM 819 C TYR A 54 4.503 -3.404 13.420 1.00 0.00 C ATOM 820 O TYR A 54 3.659 -4.232 13.078 1.00 0.00 O ATOM 821 CB TYR A 54 2.980 -1.413 13.758 1.00 0.00 C ATOM 822 CG TYR A 54 2.954 -1.360 12.243 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.411 -2.403 11.500 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.464 -0.265 11.556 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.382 -2.357 10.121 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.436 -0.212 10.177 1.00 0.00 C ATOM 827 CZ TYR A 54 2.896 -1.261 9.464 1.00 0.00 C ATOM 828 OH TYR A 54 2.869 -1.211 8.088 1.00 0.00 O ATOM 0 H TYR A 54 5.305 -0.530 14.118 1.00 0.00 H new ATOM 0 HA TYR A 54 3.782 -2.688 15.290 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.031 -1.818 14.110 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.054 -0.396 14.142 1.00 0.00 H new ATOM 0 HD1 TYR A 54 2.005 -3.264 12.011 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.889 0.558 12.110 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.958 -3.177 9.560 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.835 0.647 9.659 1.00 0.00 H new ATOM 0 HH TYR A 54 3.784 -1.128 7.746 1.00 0.00 H new ATOM 838 N ARG A 55 5.772 -3.458 13.011 1.00 0.00 N ATOM 839 CA ARG A 55 6.242 -4.512 12.120 1.00 0.00 C ATOM 840 C ARG A 55 5.898 -5.893 12.673 1.00 0.00 C ATOM 841 O ARG A 55 6.652 -6.462 13.465 1.00 0.00 O ATOM 842 CB ARG A 55 7.754 -4.391 11.912 1.00 0.00 C ATOM 843 CG ARG A 55 8.170 -4.367 10.451 1.00 0.00 C ATOM 844 CD ARG A 55 9.530 -5.017 10.246 1.00 0.00 C ATOM 845 NE ARG A 55 10.497 -4.594 11.256 1.00 0.00 N ATOM 846 CZ ARG A 55 11.620 -5.255 11.527 1.00 0.00 C ATOM 847 NH1 ARG A 55 11.924 -6.365 10.866 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.444 -4.805 12.464 1.00 0.00 N ATOM 0 H ARG A 55 6.488 -2.785 13.283 1.00 0.00 H new ATOM 0 HA ARG A 55 5.738 -4.395 11.161 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.107 -3.480 12.396 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.248 -5.227 12.407 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.423 -4.887 9.851 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.202 -3.336 10.098 1.00 0.00 H new ATOM 0 HD2 ARG A 55 9.422 -6.101 10.279 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.907 -4.764 9.255 1.00 0.00 H new ATOM 0 HE ARG A 55 10.300 -3.744 11.784 1.00 0.00 H new ATOM 0 HH11 ARG A 55 11.295 -6.717 10.144 1.00 0.00 H new ATOM 0 HH12 ARG A 55 12.787 -6.866 11.080 1.00 0.00 H new ATOM 0 HH21 ARG A 55 12.217 -3.953 12.976 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.305 -5.311 12.672 1.00 0.00 H new ATOM 862 N SER A 56 4.755 -6.419 12.250 1.00 0.00 N ATOM 863 CA SER A 56 4.300 -7.732 12.697 1.00 0.00 C ATOM 864 C SER A 56 2.995 -8.112 12.007 1.00 0.00 C ATOM 865 O SER A 56 2.801 -9.262 11.611 1.00 0.00 O ATOM 866 CB SER A 56 4.110 -7.741 14.216 1.00 0.00 C ATOM 867 OG SER A 56 3.256 -6.687 14.629 1.00 0.00 O ATOM 0 H SER A 56 4.124 -5.956 11.596 1.00 0.00 H new ATOM 0 HA SER A 56 5.061 -8.466 12.431 1.00 0.00 H new ATOM 0 HB2 SER A 56 3.690 -8.697 14.528 1.00 0.00 H new ATOM 0 HB3 SER A 56 5.078 -7.643 14.707 1.00 0.00 H new ATOM 0 HG SER A 56 3.525 -5.855 14.186 1.00 0.00 H new ATOM 873 N VAL A 57 2.103 -7.136 11.863 1.00 0.00 N ATOM 874 CA VAL A 57 0.816 -7.367 11.215 1.00 0.00 C ATOM 875 C VAL A 57 1.002 -7.707 9.740 1.00 0.00 C ATOM 876 O VAL A 57 0.198 -8.433 9.154 1.00 0.00 O ATOM 877 CB VAL A 57 -0.103 -6.136 11.335 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.465 -5.878 12.790 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.556 -4.912 10.717 1.00 0.00 C ATOM 0 H VAL A 57 2.247 -6.179 12.186 1.00 0.00 H new ATOM 0 HA VAL A 57 0.349 -8.209 11.726 1.00 0.00 H new ATOM 0 HB VAL A 57 -1.023 -6.340 10.786 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.114 -5.005 12.854 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.984 -6.747 13.195 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.444 -5.697 13.364 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -0.109 -4.054 10.812 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.493 -4.704 11.233 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.757 -5.100 9.662 1.00 0.00 H new ATOM 889 N TRP A 58 2.067 -7.179 9.146 1.00 0.00 N ATOM 890 CA TRP A 58 2.363 -7.426 7.740 1.00 0.00 C ATOM 891 C TRP A 58 3.639 -8.249 7.590 1.00 0.00 C ATOM 892 O TRP A 58 4.569 -8.117 8.386 1.00 0.00 O ATOM 893 CB TRP A 58 2.504 -6.101 6.988 1.00 0.00 C ATOM 894 CG TRP A 58 2.030 -6.164 5.568 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.097 -7.017 5.049 1.00 0.00 C ATOM 896 CD2 TRP A 58 2.467 -5.340 4.481 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.929 -6.773 3.708 1.00 0.00 N ATOM 898 CE2 TRP A 58 1.759 -5.749 3.336 1.00 0.00 C ATOM 899 CE3 TRP A 58 3.389 -4.296 4.367 1.00 0.00 C ATOM 900 CZ2 TRP A 58 1.944 -5.148 2.092 1.00 0.00 C ATOM 901 CZ3 TRP A 58 3.573 -3.703 3.133 1.00 0.00 C ATOM 902 CH2 TRP A 58 2.852 -4.129 2.010 1.00 0.00 C ATOM 0 H TRP A 58 2.741 -6.576 9.618 1.00 0.00 H new ATOM 0 HA TRP A 58 1.535 -7.992 7.313 1.00 0.00 H new ATOM 0 HB2 TRP A 58 1.941 -5.331 7.516 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.550 -5.796 7.000 1.00 0.00 H new ATOM 0 HD1 TRP A 58 0.569 -7.773 5.611 1.00 0.00 H new ATOM 0 HE1 TRP A 58 0.290 -7.273 3.090 1.00 0.00 H new ATOM 0 HE3 TRP A 58 3.947 -3.959 5.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 1.390 -5.475 1.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 4.285 -2.897 3.032 1.00 0.00 H new ATOM 0 HH2 TRP A 58 3.017 -3.643 1.060 1.00 0.00 H new ATOM 913 N HIS A 59 3.675 -9.100 6.569 1.00 0.00 N ATOM 914 CA HIS A 59 4.837 -9.946 6.320 1.00 0.00 C ATOM 915 C HIS A 59 6.078 -9.103 6.028 1.00 0.00 C ATOM 916 O HIS A 59 7.116 -9.271 6.668 1.00 0.00 O ATOM 917 CB HIS A 59 4.560 -10.895 5.151 1.00 0.00 C ATOM 918 CG HIS A 59 4.879 -12.327 5.454 1.00 0.00 C ATOM 919 ND1 HIS A 59 5.000 -13.294 4.480 1.00 0.00 N ATOM 920 CD2 HIS A 59 5.103 -12.955 6.633 1.00 0.00 C ATOM 921 CE1 HIS A 59 5.283 -14.454 5.045 1.00 0.00 C ATOM 922 NE2 HIS A 59 5.352 -14.275 6.352 1.00 0.00 N ATOM 0 H HIS A 59 2.914 -9.222 5.901 1.00 0.00 H new ATOM 0 HA HIS A 59 5.027 -10.533 7.219 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.509 -10.817 4.871 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.144 -10.576 4.288 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.088 -12.501 7.613 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.433 -15.390 4.527 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.557 -15.000 7.040 1.00 0.00 H new ATOM 979 N THR A 63 9.789 -1.382 3.843 1.00 0.00 N ATOM 980 CA THR A 63 9.065 -0.668 2.797 1.00 0.00 C ATOM 981 C THR A 63 8.624 0.710 3.282 1.00 0.00 C ATOM 982 O THR A 63 7.463 1.092 3.126 1.00 0.00 O ATOM 983 CB THR A 63 7.850 -1.482 2.340 1.00 0.00 C ATOM 984 OG1 THR A 63 7.913 -2.807 2.839 1.00 0.00 O ATOM 985 CG2 THR A 63 7.718 -1.566 0.834 1.00 0.00 C ATOM 0 HA THR A 63 9.738 -0.533 1.950 1.00 0.00 H new ATOM 0 HB THR A 63 6.984 -0.952 2.737 1.00 0.00 H new ATOM 0 HG1 THR A 63 8.790 -2.961 3.248 1.00 0.00 H new ATOM 0 HG21 THR A 63 6.838 -2.156 0.578 1.00 0.00 H new ATOM 0 HG22 THR A 63 7.615 -0.562 0.421 1.00 0.00 H new ATOM 0 HG23 THR A 63 8.606 -2.040 0.417 1.00 0.00 H new ATOM 993 N VAL A 64 9.558 1.458 3.866 1.00 0.00 N ATOM 994 CA VAL A 64 9.258 2.796 4.365 1.00 0.00 C ATOM 995 C VAL A 64 8.648 3.655 3.265 1.00 0.00 C ATOM 996 O VAL A 64 7.738 4.447 3.513 1.00 0.00 O ATOM 997 CB VAL A 64 10.519 3.488 4.923 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.188 4.878 5.450 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.147 2.635 6.015 1.00 0.00 C ATOM 0 H VAL A 64 10.524 1.161 4.004 1.00 0.00 H new ATOM 0 HA VAL A 64 8.539 2.686 5.177 1.00 0.00 H new ATOM 0 HB VAL A 64 11.238 3.600 4.111 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.093 5.345 5.838 1.00 0.00 H new ATOM 0 HG12 VAL A 64 9.783 5.487 4.641 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.450 4.798 6.248 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.036 3.134 6.401 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.430 2.494 6.824 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.425 1.665 5.604 1.00 0.00 H new ATOM 1009 N SER A 65 9.138 3.478 2.042 1.00 0.00 N ATOM 1010 CA SER A 65 8.620 4.221 0.902 1.00 0.00 C ATOM 1011 C SER A 65 7.135 3.932 0.740 1.00 0.00 C ATOM 1012 O SER A 65 6.315 4.844 0.604 1.00 0.00 O ATOM 1013 CB SER A 65 9.375 3.847 -0.375 1.00 0.00 C ATOM 1014 OG SER A 65 9.613 4.989 -1.180 1.00 0.00 O ATOM 0 H SER A 65 9.891 2.828 1.817 1.00 0.00 H new ATOM 0 HA SER A 65 8.763 5.287 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.324 3.377 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 65 8.800 3.114 -0.940 1.00 0.00 H new ATOM 0 HG SER A 65 10.098 4.724 -1.989 1.00 0.00 H new ATOM 1020 N GLN A 66 6.794 2.651 0.786 1.00 0.00 N ATOM 1021 CA GLN A 66 5.407 2.231 0.674 1.00 0.00 C ATOM 1022 C GLN A 66 4.594 2.855 1.800 1.00 0.00 C ATOM 1023 O GLN A 66 3.437 3.232 1.615 1.00 0.00 O ATOM 1024 CB GLN A 66 5.303 0.705 0.728 1.00 0.00 C ATOM 1025 CG GLN A 66 5.270 0.049 -0.642 1.00 0.00 C ATOM 1026 CD GLN A 66 4.055 0.455 -1.453 1.00 0.00 C ATOM 1027 OE1 GLN A 66 3.316 1.365 -1.074 1.00 0.00 O ATOM 1028 NE2 GLN A 66 3.843 -0.220 -2.577 1.00 0.00 N ATOM 0 H GLN A 66 7.460 1.887 0.900 1.00 0.00 H new ATOM 0 HA GLN A 66 5.011 2.567 -0.284 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.150 0.311 1.290 1.00 0.00 H new ATOM 0 HB3 GLN A 66 4.401 0.430 1.275 1.00 0.00 H new ATOM 0 HG2 GLN A 66 6.174 0.315 -1.190 1.00 0.00 H new ATOM 0 HG3 GLN A 66 5.277 -1.034 -0.522 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.482 -0.966 -2.852 1.00 0.00 H new ATOM 0 HE22 GLN A 66 3.042 0.008 -3.165 1.00 0.00 H new ATOM 1037 N LEU A 67 5.226 2.977 2.967 1.00 0.00 N ATOM 1038 CA LEU A 67 4.581 3.574 4.130 1.00 0.00 C ATOM 1039 C LEU A 67 4.058 4.955 3.786 1.00 0.00 C ATOM 1040 O LEU A 67 2.891 5.272 4.023 1.00 0.00 O ATOM 1041 CB LEU A 67 5.566 3.663 5.296 1.00 0.00 C ATOM 1042 CG LEU A 67 4.924 3.699 6.682 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.913 4.831 6.769 1.00 0.00 C ATOM 1044 CD2 LEU A 67 4.264 2.366 6.993 1.00 0.00 C ATOM 0 H LEU A 67 6.185 2.669 3.129 1.00 0.00 H new ATOM 0 HA LEU A 67 3.743 2.942 4.426 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.242 2.809 5.247 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.174 4.559 5.170 1.00 0.00 H new ATOM 0 HG LEU A 67 5.703 3.878 7.423 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.465 4.843 7.762 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.414 5.781 6.586 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.134 4.681 6.021 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.811 2.407 7.984 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.494 2.159 6.250 1.00 0.00 H new ATOM 0 HD23 LEU A 67 5.013 1.575 6.969 1.00 0.00 H new ATOM 1056 N TYR A 68 4.924 5.765 3.197 1.00 0.00 N ATOM 1057 CA TYR A 68 4.546 7.105 2.790 1.00 0.00 C ATOM 1058 C TYR A 68 3.458 7.027 1.725 1.00 0.00 C ATOM 1059 O TYR A 68 2.632 7.928 1.598 1.00 0.00 O ATOM 1060 CB TYR A 68 5.760 7.864 2.251 1.00 0.00 C ATOM 1061 CG TYR A 68 6.679 8.384 3.332 1.00 0.00 C ATOM 1062 CD1 TYR A 68 7.075 7.571 4.388 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.151 9.690 3.298 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.916 8.046 5.378 1.00 0.00 C ATOM 1065 CE2 TYR A 68 7.992 10.171 4.284 1.00 0.00 C ATOM 1066 CZ TYR A 68 8.371 9.345 5.321 1.00 0.00 C ATOM 1067 OH TYR A 68 9.208 9.821 6.304 1.00 0.00 O ATOM 0 H TYR A 68 5.892 5.516 2.991 1.00 0.00 H new ATOM 0 HA TYR A 68 4.163 7.644 3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.325 7.206 1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.414 8.702 1.646 1.00 0.00 H new ATOM 0 HD1 TYR A 68 6.720 6.552 4.436 1.00 0.00 H new ATOM 0 HD2 TYR A 68 6.856 10.340 2.488 1.00 0.00 H new ATOM 0 HE1 TYR A 68 8.215 7.402 6.192 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.351 11.189 4.242 1.00 0.00 H new ATOM 0 HH TYR A 68 9.437 10.755 6.115 1.00 0.00 H new ATOM 1077 N ASP A 69 3.470 5.933 0.962 1.00 0.00 N ATOM 1078 CA ASP A 69 2.487 5.725 -0.095 1.00 0.00 C ATOM 1079 C ASP A 69 1.079 5.575 0.471 1.00 0.00 C ATOM 1080 O ASP A 69 0.150 6.241 0.017 1.00 0.00 O ATOM 1081 CB ASP A 69 2.851 4.492 -0.925 1.00 0.00 C ATOM 1082 CG ASP A 69 2.567 4.686 -2.401 1.00 0.00 C ATOM 1083 OD1 ASP A 69 1.440 4.366 -2.836 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.471 5.156 -3.124 1.00 0.00 O ATOM 0 H ASP A 69 4.150 5.179 1.058 1.00 0.00 H new ATOM 0 HA ASP A 69 2.500 6.607 -0.736 1.00 0.00 H new ATOM 0 HB2 ASP A 69 3.908 4.264 -0.788 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.289 3.632 -0.559 1.00 0.00 H new ATOM 1089 N HIS A 70 0.921 4.712 1.469 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.394 4.514 2.078 1.00 0.00 C ATOM 1091 C HIS A 70 -0.736 5.702 2.961 1.00 0.00 C ATOM 1092 O HIS A 70 -1.898 6.091 3.081 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.480 3.219 2.903 1.00 0.00 C ATOM 1094 CG HIS A 70 0.683 2.292 2.749 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.686 2.195 3.685 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.991 1.404 1.774 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.562 1.290 3.296 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.164 0.791 2.141 1.00 0.00 N ATOM 0 H HIS A 70 1.670 4.147 1.869 1.00 0.00 H new ATOM 0 HA HIS A 70 -1.112 4.426 1.263 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.578 3.483 3.956 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.389 2.687 2.622 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.743 2.739 4.546 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.421 1.214 0.876 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.455 1.005 3.832 1.00 0.00 H new ATOM 1107 N TRP A 71 0.289 6.276 3.572 1.00 0.00 N ATOM 1108 CA TRP A 71 0.113 7.424 4.442 1.00 0.00 C ATOM 1109 C TRP A 71 -0.200 8.675 3.624 1.00 0.00 C ATOM 1110 O TRP A 71 -0.883 9.583 4.099 1.00 0.00 O ATOM 1111 CB TRP A 71 1.365 7.637 5.292 1.00 0.00 C ATOM 1112 CG TRP A 71 1.065 8.188 6.652 1.00 0.00 C ATOM 1113 CD1 TRP A 71 0.919 7.479 7.809 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.865 9.563 6.995 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.643 8.331 8.851 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.605 9.616 8.377 1.00 0.00 C ATOM 1117 CE3 TRP A 71 0.883 10.757 6.267 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 0.364 10.814 9.045 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 0.644 11.946 6.932 1.00 0.00 C ATOM 1120 CH2 TRP A 71 0.388 11.966 8.309 1.00 0.00 C ATOM 0 H TRP A 71 1.255 5.962 3.479 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.730 7.232 5.106 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.890 6.688 5.399 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.039 8.317 4.771 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.007 6.406 7.893 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.491 8.052 9.820 1.00 0.00 H new ATOM 0 HE3 TRP A 71 1.080 10.751 5.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 0.165 10.832 10.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 0.655 12.874 6.380 1.00 0.00 H new ATOM 0 HH2 TRP A 71 0.206 12.911 8.799 1.00 0.00 H new ATOM 1131 N ARG A 72 0.291 8.712 2.386 1.00 0.00 N ATOM 1132 CA ARG A 72 0.049 9.848 1.505 1.00 0.00 C ATOM 1133 C ARG A 72 -1.374 9.810 0.964 1.00 0.00 C ATOM 1134 O ARG A 72 -2.048 10.837 0.879 1.00 0.00 O ATOM 1135 CB ARG A 72 1.047 9.855 0.345 1.00 0.00 C ATOM 1136 CG ARG A 72 2.316 10.642 0.638 1.00 0.00 C ATOM 1137 CD ARG A 72 2.211 12.076 0.143 1.00 0.00 C ATOM 1138 NE ARG A 72 3.100 12.332 -0.987 1.00 0.00 N ATOM 1139 CZ ARG A 72 2.942 13.338 -1.845 1.00 0.00 C ATOM 1140 NH1 ARG A 72 1.929 14.185 -1.705 1.00 0.00 N ATOM 1141 NH2 ARG A 72 3.797 13.497 -2.845 1.00 0.00 N ATOM 0 H ARG A 72 0.857 7.970 1.974 1.00 0.00 H new ATOM 0 HA ARG A 72 0.182 10.761 2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.315 8.827 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 72 0.564 10.276 -0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 72 2.507 10.640 1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 72 3.166 10.153 0.162 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.182 12.283 -0.151 1.00 0.00 H new ATOM 0 HD3 ARG A 72 2.454 12.759 0.957 1.00 0.00 H new ATOM 0 HE ARG A 72 3.890 11.702 -1.128 1.00 0.00 H new ATOM 0 HH11 ARG A 72 1.268 14.067 -0.938 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.812 14.954 -2.365 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.576 12.849 -2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.676 14.268 -3.502 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.824 8.615 0.602 1.00 0.00 N ATOM 1156 CA GLY A 73 -3.167 8.455 0.073 1.00 0.00 C ATOM 1157 C GLY A 73 -4.228 8.597 1.146 1.00 0.00 C ATOM 1158 O GLY A 73 -5.355 9.003 0.865 1.00 0.00 O ATOM 0 H GLY A 73 -1.283 7.752 0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.339 9.198 -0.706 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -3.256 7.475 -0.396 1.00 0.00 H new ATOM 1162 N THR A 74 -3.867 8.263 2.382 1.00 0.00 N ATOM 1163 CA THR A 74 -4.795 8.357 3.502 1.00 0.00 C ATOM 1164 C THR A 74 -4.927 9.798 3.980 1.00 0.00 C ATOM 1165 O THR A 74 -6.011 10.239 4.364 1.00 0.00 O ATOM 1166 CB THR A 74 -4.331 7.465 4.654 1.00 0.00 C ATOM 1167 OG1 THR A 74 -2.926 7.548 4.817 1.00 0.00 O ATOM 1168 CG2 THR A 74 -4.684 6.005 4.463 1.00 0.00 C ATOM 0 H THR A 74 -2.938 7.925 2.632 1.00 0.00 H new ATOM 0 HA THR A 74 -5.772 8.016 3.160 1.00 0.00 H new ATOM 0 HB THR A 74 -4.855 7.836 5.535 1.00 0.00 H new ATOM 0 HG1 THR A 74 -2.510 6.723 4.491 1.00 0.00 H new ATOM 0 HG21 THR A 74 -4.326 5.429 5.316 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.766 5.900 4.383 1.00 0.00 H new ATOM 0 HG23 THR A 74 -4.215 5.633 3.552 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.816 10.528 3.956 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.810 11.921 4.388 1.00 0.00 C ATOM 1178 C LEU A 75 -4.436 12.827 3.331 1.00 0.00 C ATOM 1179 O LEU A 75 -4.931 13.910 3.643 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.381 12.377 4.688 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.241 13.323 5.882 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -2.935 14.646 5.599 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -2.809 12.680 7.138 1.00 0.00 C ATOM 0 H LEU A 75 -2.910 10.179 3.643 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.407 11.994 5.297 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -1.765 11.496 4.868 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -1.980 12.871 3.803 1.00 0.00 H new ATOM 0 HG LEU A 75 -1.181 13.520 6.044 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -2.825 15.306 6.459 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -2.484 15.113 4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -3.994 14.469 5.411 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -2.702 13.366 7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -3.865 12.455 6.986 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.268 11.758 7.351 1.00 0.00 H new