USER MOD reduce.3.24.130724 H: found=0, std=0, add=251, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 253 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 Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 21:sc= 0.252! USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.128 USER MOD Single : A 46 ASN : amide:sc= -3.91! C(o=-3.9!,f=-3!) USER MOD Single : A 52 THR OG1 : rot 8:sc= 1.04 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 398 N ALA A 29 36.802 -3.311 16.444 1.00 1.00 N ATOM 399 CA ALA A 29 37.293 -2.141 17.161 1.00 1.00 C ATOM 400 C ALA A 29 38.633 -2.443 17.823 1.00 1.00 C ATOM 401 O ALA A 29 38.683 -2.973 18.934 1.00 1.00 O ATOM 402 CB ALA A 29 36.280 -1.717 18.226 1.00 1.00 C ATOM 0 HA ALA A 29 37.428 -1.330 16.445 1.00 1.00 H new ATOM 0 HB1 ALA A 29 36.655 -0.842 18.757 1.00 1.00 H new ATOM 0 HB2 ALA A 29 35.331 -1.473 17.749 1.00 1.00 H new ATOM 0 HB3 ALA A 29 36.131 -2.534 18.932 1.00 1.00 H new ATOM 408 N LEU A 30 39.717 -2.101 17.136 1.00 1.00 N ATOM 409 CA LEU A 30 41.054 -2.339 17.666 1.00 1.00 C ATOM 410 C LEU A 30 41.386 -1.324 18.756 1.00 1.00 C ATOM 411 O LEU A 30 41.307 -1.627 19.946 1.00 1.00 O ATOM 412 CB LEU A 30 42.087 -2.241 16.542 1.00 1.00 C ATOM 413 CG LEU A 30 41.752 -3.257 15.450 1.00 1.00 C ATOM 414 CD1 LEU A 30 41.120 -2.537 14.257 1.00 1.00 C ATOM 415 CD2 LEU A 30 43.035 -3.960 14.999 1.00 1.00 C ATOM 0 H LEU A 30 39.697 -1.661 16.216 1.00 1.00 H new ATOM 0 HA LEU A 30 41.081 -3.340 18.097 1.00 1.00 H new ATOM 0 HB2 LEU A 30 42.093 -1.233 16.126 1.00 1.00 H new ATOM 0 HB3 LEU A 30 43.086 -2.430 16.935 1.00 1.00 H new ATOM 0 HG LEU A 30 41.050 -3.993 15.842 1.00 1.00 H new ATOM 0 HD11 LEU A 30 40.882 -3.262 13.479 1.00 1.00 H new ATOM 0 HD12 LEU A 30 40.207 -2.035 14.577 1.00 1.00 H new ATOM 0 HD13 LEU A 30 41.821 -1.800 13.864 1.00 1.00 H new ATOM 0 HD21 LEU A 30 42.798 -4.685 14.220 1.00 1.00 H new ATOM 0 HD22 LEU A 30 43.736 -3.223 14.607 1.00 1.00 H new ATOM 0 HD23 LEU A 30 43.486 -4.474 15.848 1.00 1.00 H new ATOM 427 N ILE A 31 41.756 -0.117 18.340 1.00 1.00 N ATOM 428 CA ILE A 31 42.097 0.936 19.289 1.00 1.00 C ATOM 429 C ILE A 31 40.845 1.660 19.803 1.00 1.00 C ATOM 430 O ILE A 31 40.813 2.088 20.957 1.00 1.00 O ATOM 431 CB ILE A 31 43.061 1.939 18.641 1.00 1.00 C ATOM 432 CG1 ILE A 31 44.500 1.419 18.775 1.00 1.00 C ATOM 433 CG2 ILE A 31 42.939 3.305 19.327 1.00 1.00 C ATOM 434 CD1 ILE A 31 45.108 1.880 20.104 1.00 1.00 C ATOM 0 H ILE A 31 41.827 0.155 17.359 1.00 1.00 H new ATOM 0 HA ILE A 31 42.585 0.469 20.144 1.00 1.00 H new ATOM 0 HB ILE A 31 42.808 2.051 17.587 1.00 1.00 H new ATOM 0 HG12 ILE A 31 44.507 0.330 18.722 1.00 1.00 H new ATOM 0 HG13 ILE A 31 45.105 1.783 17.944 1.00 1.00 H new ATOM 0 HG21 ILE A 31 43.627 4.010 18.860 1.00 1.00 H new ATOM 0 HG22 ILE A 31 41.918 3.673 19.225 1.00 1.00 H new ATOM 0 HG23 ILE A 31 43.185 3.205 20.384 1.00 1.00 H new ATOM 0 HD11 ILE A 31 46.128 1.505 20.187 1.00 1.00 H new ATOM 0 HD12 ILE A 31 45.118 2.969 20.141 1.00 1.00 H new ATOM 0 HD13 ILE A 31 44.511 1.494 20.930 1.00 1.00 H new ATOM 446 N PRO A 32 39.820 1.813 18.993 1.00 1.00 N ATOM 447 CA PRO A 32 38.569 2.508 19.423 1.00 1.00 C ATOM 448 C PRO A 32 37.925 1.830 20.630 1.00 1.00 C ATOM 449 O PRO A 32 37.260 2.479 21.437 1.00 1.00 O ATOM 450 CB PRO A 32 37.648 2.429 18.200 1.00 1.00 C ATOM 451 CG PRO A 32 38.538 2.130 17.040 1.00 1.00 C ATOM 452 CD PRO A 32 39.726 1.351 17.598 1.00 1.00 C ATOM 0 HA PRO A 32 38.767 3.533 19.738 1.00 1.00 H new ATOM 0 HB2 PRO A 32 36.896 1.650 18.327 1.00 1.00 H new ATOM 0 HB3 PRO A 32 37.114 3.367 18.051 1.00 1.00 H new ATOM 0 HG2 PRO A 32 38.010 1.546 16.286 1.00 1.00 H new ATOM 0 HG3 PRO A 32 38.869 3.050 16.557 1.00 1.00 H new ATOM 0 HD2 PRO A 32 39.561 0.275 17.542 1.00 1.00 H new ATOM 0 HD3 PRO A 32 40.640 1.563 17.043 1.00 1.00 H new ATOM 460 N ALA A 33 38.127 0.522 20.744 1.00 1.00 N ATOM 461 CA ALA A 33 37.561 -0.235 21.856 1.00 1.00 C ATOM 462 C ALA A 33 38.052 0.321 23.188 1.00 1.00 C ATOM 463 O ALA A 33 37.325 0.311 24.180 1.00 1.00 O ATOM 464 CB ALA A 33 37.956 -1.708 21.739 1.00 1.00 C ATOM 0 H ALA A 33 38.674 -0.033 20.086 1.00 1.00 H new ATOM 0 HA ALA A 33 36.475 -0.146 21.816 1.00 1.00 H new ATOM 0 HB1 ALA A 33 37.530 -2.266 22.573 1.00 1.00 H new ATOM 0 HB2 ALA A 33 37.578 -2.113 20.800 1.00 1.00 H new ATOM 0 HB3 ALA A 33 39.042 -1.796 21.761 1.00 1.00 H new ATOM 470 N ILE A 34 39.289 0.805 23.203 1.00 1.00 N ATOM 471 CA ILE A 34 39.867 1.362 24.420 1.00 1.00 C ATOM 472 C ILE A 34 39.526 2.843 24.546 1.00 1.00 C ATOM 473 O ILE A 34 39.286 3.344 25.644 1.00 1.00 O ATOM 474 CB ILE A 34 41.385 1.186 24.407 1.00 1.00 C ATOM 475 CG1 ILE A 34 41.730 -0.281 24.678 1.00 1.00 C ATOM 476 CG2 ILE A 34 42.011 2.064 25.492 1.00 1.00 C ATOM 477 CD1 ILE A 34 41.111 -1.161 23.591 1.00 1.00 C ATOM 0 H ILE A 34 39.907 0.823 22.392 1.00 1.00 H new ATOM 0 HA ILE A 34 39.448 0.830 25.274 1.00 1.00 H new ATOM 0 HB ILE A 34 41.776 1.479 23.433 1.00 1.00 H new ATOM 0 HG12 ILE A 34 42.812 -0.414 24.696 1.00 1.00 H new ATOM 0 HG13 ILE A 34 41.356 -0.578 25.658 1.00 1.00 H new ATOM 0 HG21 ILE A 34 43.094 1.938 25.482 1.00 1.00 H new ATOM 0 HG22 ILE A 34 41.765 3.109 25.301 1.00 1.00 H new ATOM 0 HG23 ILE A 34 41.621 1.772 26.467 1.00 1.00 H new ATOM 0 HD11 ILE A 34 41.357 -2.205 23.784 1.00 1.00 H new ATOM 0 HD12 ILE A 34 40.028 -1.036 23.595 1.00 1.00 H new ATOM 0 HD13 ILE A 34 41.506 -0.869 22.618 1.00 1.00 H new ATOM 489 N TYR A 35 39.506 3.539 23.413 1.00 1.00 N ATOM 490 CA TYR A 35 39.194 4.964 23.408 1.00 1.00 C ATOM 491 C TYR A 35 37.769 5.202 23.896 1.00 1.00 C ATOM 492 O TYR A 35 37.482 6.212 24.536 1.00 1.00 O ATOM 493 CB TYR A 35 39.355 5.530 21.998 1.00 1.00 C ATOM 494 CG TYR A 35 40.121 6.829 22.062 1.00 1.00 C ATOM 495 CD1 TYR A 35 39.505 7.982 22.564 1.00 1.00 C ATOM 496 CD2 TYR A 35 41.449 6.882 21.620 1.00 1.00 C ATOM 497 CE1 TYR A 35 40.216 9.187 22.624 1.00 1.00 C ATOM 498 CE2 TYR A 35 42.161 8.086 21.680 1.00 1.00 C ATOM 499 CZ TYR A 35 41.544 9.238 22.183 1.00 1.00 C ATOM 500 OH TYR A 35 42.244 10.426 22.243 1.00 1.00 O ATOM 0 H TYR A 35 39.701 3.143 22.493 1.00 1.00 H new ATOM 0 HA TYR A 35 39.885 5.470 24.082 1.00 1.00 H new ATOM 0 HB2 TYR A 35 39.882 4.815 21.366 1.00 1.00 H new ATOM 0 HB3 TYR A 35 38.377 5.694 21.547 1.00 1.00 H new ATOM 0 HD1 TYR A 35 38.481 7.942 22.905 1.00 1.00 H new ATOM 0 HD2 TYR A 35 41.924 5.993 21.232 1.00 1.00 H new ATOM 0 HE1 TYR A 35 39.740 10.076 23.010 1.00 1.00 H new ATOM 0 HE2 TYR A 35 43.185 8.126 21.339 1.00 1.00 H new ATOM 0 HH TYR A 35 43.151 10.289 21.899 1.00 1.00 H new ATOM 510 N MET A 36 36.880 4.263 23.588 1.00 1.00 N ATOM 511 CA MET A 36 35.486 4.381 23.999 1.00 1.00 C ATOM 512 C MET A 36 35.331 4.022 25.474 1.00 1.00 C ATOM 513 O MET A 36 34.441 4.529 26.154 1.00 1.00 O ATOM 514 CB MET A 36 34.612 3.456 23.152 1.00 1.00 C ATOM 515 CG MET A 36 34.590 3.956 21.707 1.00 1.00 C ATOM 516 SD MET A 36 32.925 4.532 21.293 1.00 1.00 S ATOM 517 CE MET A 36 33.384 6.209 20.789 1.00 1.00 C ATOM 0 H MET A 36 37.098 3.418 23.059 1.00 1.00 H new ATOM 0 HA MET A 36 35.169 5.414 23.853 1.00 1.00 H new ATOM 0 HB2 MET A 36 34.999 2.438 23.190 1.00 1.00 H new ATOM 0 HB3 MET A 36 33.599 3.427 23.553 1.00 1.00 H new ATOM 0 HG2 MET A 36 35.308 4.766 21.580 1.00 1.00 H new ATOM 0 HG3 MET A 36 34.889 3.156 21.030 1.00 1.00 H new ATOM 0 HE1 MET A 36 32.491 6.755 20.487 1.00 1.00 H new ATOM 0 HE2 MET A 36 33.859 6.723 21.625 1.00 1.00 H new ATOM 0 HE3 MET A 36 34.080 6.160 19.951 1.00 1.00 H new ATOM 527 N LEU A 37 36.204 3.147 25.959 1.00 1.00 N ATOM 528 CA LEU A 37 36.152 2.728 27.356 1.00 1.00 C ATOM 529 C LEU A 37 36.622 3.856 28.270 1.00 1.00 C ATOM 530 O LEU A 37 36.905 3.638 29.447 1.00 1.00 O ATOM 531 CB LEU A 37 37.039 1.494 27.564 1.00 1.00 C ATOM 532 CG LEU A 37 36.173 0.234 27.682 1.00 1.00 C ATOM 533 CD1 LEU A 37 35.351 0.282 28.973 1.00 1.00 C ATOM 534 CD2 LEU A 37 35.227 0.146 26.479 1.00 1.00 C ATOM 0 H LEU A 37 36.950 2.717 25.412 1.00 1.00 H new ATOM 0 HA LEU A 37 35.120 2.480 27.605 1.00 1.00 H new ATOM 0 HB2 LEU A 37 37.733 1.391 26.730 1.00 1.00 H new ATOM 0 HB3 LEU A 37 37.640 1.617 28.465 1.00 1.00 H new ATOM 0 HG LEU A 37 36.822 -0.642 27.702 1.00 1.00 H new ATOM 0 HD11 LEU A 37 34.739 -0.617 29.048 1.00 1.00 H new ATOM 0 HD12 LEU A 37 36.022 0.337 29.830 1.00 1.00 H new ATOM 0 HD13 LEU A 37 34.706 1.160 28.961 1.00 1.00 H new ATOM 0 HD21 LEU A 37 34.612 -0.750 26.564 1.00 1.00 H new ATOM 0 HD22 LEU A 37 34.584 1.026 26.456 1.00 1.00 H new ATOM 0 HD23 LEU A 37 35.811 0.099 25.560 1.00 1.00 H new ATOM 546 N VAL A 38 36.700 5.063 27.719 1.00 1.00 N ATOM 547 CA VAL A 38 37.134 6.219 28.494 1.00 1.00 C ATOM 548 C VAL A 38 36.285 7.439 28.153 1.00 1.00 C ATOM 549 O VAL A 38 36.252 8.413 28.906 1.00 1.00 O ATOM 550 CB VAL A 38 38.605 6.519 28.204 1.00 1.00 C ATOM 551 CG1 VAL A 38 39.043 7.747 29.004 1.00 1.00 C ATOM 552 CG2 VAL A 38 39.460 5.317 28.610 1.00 1.00 C ATOM 0 H VAL A 38 36.470 5.265 26.746 1.00 1.00 H new ATOM 0 HA VAL A 38 37.013 5.991 29.553 1.00 1.00 H new ATOM 0 HB VAL A 38 38.732 6.714 27.139 1.00 1.00 H new ATOM 0 HG11 VAL A 38 40.092 7.961 28.797 1.00 1.00 H new ATOM 0 HG12 VAL A 38 38.434 8.604 28.717 1.00 1.00 H new ATOM 0 HG13 VAL A 38 38.916 7.552 30.069 1.00 1.00 H new ATOM 0 HG21 VAL A 38 40.509 5.530 28.404 1.00 1.00 H new ATOM 0 HG22 VAL A 38 39.332 5.123 29.675 1.00 1.00 H new ATOM 0 HG23 VAL A 38 39.149 4.441 28.041 1.00 1.00 H new ATOM 562 N PHE A 39 35.600 7.378 27.016 1.00 1.00 N ATOM 563 CA PHE A 39 34.753 8.485 26.587 1.00 1.00 C ATOM 564 C PHE A 39 33.376 8.388 27.237 1.00 1.00 C ATOM 565 O PHE A 39 32.972 9.273 27.991 1.00 1.00 O ATOM 566 CB PHE A 39 34.603 8.469 25.064 1.00 1.00 C ATOM 567 CG PHE A 39 34.358 9.873 24.567 1.00 1.00 C ATOM 568 CD1 PHE A 39 35.436 10.742 24.363 1.00 1.00 C ATOM 569 CD2 PHE A 39 33.051 10.306 24.309 1.00 1.00 C ATOM 570 CE1 PHE A 39 35.209 12.044 23.902 1.00 1.00 C ATOM 571 CE2 PHE A 39 32.824 11.608 23.848 1.00 1.00 C ATOM 572 CZ PHE A 39 33.902 12.477 23.645 1.00 1.00 C ATOM 0 H PHE A 39 35.614 6.581 26.380 1.00 1.00 H new ATOM 0 HA PHE A 39 35.223 9.419 26.895 1.00 1.00 H new ATOM 0 HB2 PHE A 39 35.503 8.061 24.604 1.00 1.00 H new ATOM 0 HB3 PHE A 39 33.775 7.820 24.776 1.00 1.00 H new ATOM 0 HD1 PHE A 39 36.444 10.408 24.561 1.00 1.00 H new ATOM 0 HD2 PHE A 39 32.219 9.636 24.466 1.00 1.00 H new ATOM 0 HE1 PHE A 39 36.041 12.714 23.745 1.00 1.00 H new ATOM 0 HE2 PHE A 39 31.816 11.942 23.649 1.00 1.00 H new ATOM 0 HZ PHE A 39 33.726 13.482 23.290 1.00 1.00 H new ATOM 582 N LEU A 40 32.662 7.307 26.940 1.00 1.00 N ATOM 583 CA LEU A 40 31.332 7.104 27.503 1.00 1.00 C ATOM 584 C LEU A 40 31.407 6.968 29.020 1.00 1.00 C ATOM 585 O LEU A 40 30.398 7.092 29.715 1.00 1.00 O ATOM 586 CB LEU A 40 30.696 5.848 26.905 1.00 1.00 C ATOM 587 CG LEU A 40 31.581 4.634 27.197 1.00 1.00 C ATOM 588 CD1 LEU A 40 30.959 3.807 28.324 1.00 1.00 C ATOM 589 CD2 LEU A 40 31.696 3.772 25.939 1.00 1.00 C ATOM 0 H LEU A 40 32.979 6.563 26.318 1.00 1.00 H new ATOM 0 HA LEU A 40 30.719 7.971 27.258 1.00 1.00 H new ATOM 0 HB2 LEU A 40 29.702 5.696 27.326 1.00 1.00 H new ATOM 0 HB3 LEU A 40 30.571 5.969 25.829 1.00 1.00 H new ATOM 0 HG LEU A 40 32.572 4.973 27.499 1.00 1.00 H new ATOM 0 HD11 LEU A 40 31.590 2.943 28.532 1.00 1.00 H new ATOM 0 HD12 LEU A 40 30.876 4.420 29.222 1.00 1.00 H new ATOM 0 HD13 LEU A 40 29.968 3.469 28.023 1.00 1.00 H new ATOM 0 HD21 LEU A 40 32.326 2.907 26.147 1.00 1.00 H new ATOM 0 HD22 LEU A 40 30.704 3.434 25.637 1.00 1.00 H new ATOM 0 HD23 LEU A 40 32.139 4.359 25.135 1.00 1.00 H new ATOM 601 N LEU A 41 32.608 6.711 29.526 1.00 1.00 N ATOM 602 CA LEU A 41 32.803 6.559 30.964 1.00 1.00 C ATOM 603 C LEU A 41 32.766 7.918 31.656 1.00 1.00 C ATOM 604 O LEU A 41 32.626 8.000 32.876 1.00 1.00 O ATOM 605 CB LEU A 41 34.145 5.880 31.241 1.00 1.00 C ATOM 606 CG LEU A 41 33.904 4.500 31.855 1.00 1.00 C ATOM 607 CD1 LEU A 41 35.233 3.752 31.970 1.00 1.00 C ATOM 608 CD2 LEU A 41 33.290 4.664 33.248 1.00 1.00 C ATOM 0 H LEU A 41 33.455 6.604 28.968 1.00 1.00 H new ATOM 0 HA LEU A 41 31.996 5.941 31.357 1.00 1.00 H new ATOM 0 HB2 LEU A 41 34.713 5.783 30.316 1.00 1.00 H new ATOM 0 HB3 LEU A 41 34.741 6.492 31.918 1.00 1.00 H new ATOM 0 HG LEU A 41 33.223 3.934 31.220 1.00 1.00 H new ATOM 0 HD11 LEU A 41 35.060 2.769 32.408 1.00 1.00 H new ATOM 0 HD12 LEU A 41 35.672 3.636 30.979 1.00 1.00 H new ATOM 0 HD13 LEU A 41 35.915 4.317 32.605 1.00 1.00 H new ATOM 0 HD21 LEU A 41 33.117 3.682 33.687 1.00 1.00 H new ATOM 0 HD22 LEU A 41 33.972 5.230 33.882 1.00 1.00 H new ATOM 0 HD23 LEU A 41 32.343 5.197 33.168 1.00 1.00 H new ATOM 620 N GLY A 42 32.895 8.981 30.869 1.00 1.00 N ATOM 621 CA GLY A 42 32.875 10.332 31.418 1.00 1.00 C ATOM 622 C GLY A 42 31.487 10.950 31.295 1.00 1.00 C ATOM 623 O GLY A 42 30.957 11.504 32.258 1.00 1.00 O ATOM 0 H GLY A 42 33.014 8.935 29.857 1.00 1.00 H new ATOM 0 HA2 GLY A 42 33.175 10.307 32.466 1.00 1.00 H new ATOM 0 HA3 GLY A 42 33.601 10.953 30.893 1.00 1.00 H new ATOM 627 N THR A 43 30.903 10.851 30.105 1.00 1.00 N ATOM 628 CA THR A 43 29.575 11.404 29.868 1.00 1.00 C ATOM 629 C THR A 43 28.837 10.594 28.809 1.00 1.00 C ATOM 630 O THR A 43 28.898 9.364 28.800 1.00 1.00 O ATOM 631 CB THR A 43 29.691 12.861 29.412 1.00 1.00 C ATOM 632 OG1 THR A 43 28.390 13.401 29.224 1.00 1.00 O ATOM 633 CG2 THR A 43 30.465 12.925 28.095 1.00 1.00 C ATOM 0 H THR A 43 31.325 10.396 29.295 1.00 1.00 H new ATOM 0 HA THR A 43 29.011 11.358 30.800 1.00 1.00 H new ATOM 0 HB THR A 43 30.220 13.438 30.170 1.00 1.00 H new ATOM 0 HG1 THR A 43 27.739 12.869 29.727 1.00 1.00 H new ATOM 0 HG21 THR A 43 30.547 13.963 27.771 1.00 1.00 H new ATOM 0 HG22 THR A 43 31.463 12.510 28.239 1.00 1.00 H new ATOM 0 HG23 THR A 43 29.938 12.348 27.335 1.00 1.00 H new ATOM 641 N THR A 44 28.140 11.290 27.917 1.00 1.00 N ATOM 642 CA THR A 44 27.393 10.625 26.856 1.00 1.00 C ATOM 643 C THR A 44 26.325 9.710 27.445 1.00 1.00 C ATOM 644 O THR A 44 25.135 10.026 27.411 1.00 1.00 O ATOM 645 CB THR A 44 28.344 9.805 25.981 1.00 1.00 C ATOM 646 OG1 THR A 44 29.504 10.576 25.695 1.00 1.00 O ATOM 647 CG2 THR A 44 27.644 9.430 24.674 1.00 1.00 C ATOM 0 H THR A 44 28.077 12.308 27.907 1.00 1.00 H new ATOM 0 HA THR A 44 26.907 11.388 26.248 1.00 1.00 H new ATOM 0 HB THR A 44 28.631 8.896 26.509 1.00 1.00 H new ATOM 0 HG1 THR A 44 30.115 10.052 25.136 1.00 1.00 H new ATOM 0 HG21 THR A 44 28.323 8.846 24.052 1.00 1.00 H new ATOM 0 HG22 THR A 44 26.755 8.839 24.894 1.00 1.00 H new ATOM 0 HG23 THR A 44 27.355 10.337 24.143 1.00 1.00 H new ATOM 655 N GLY A 45 26.756 8.575 27.985 1.00 1.00 N ATOM 656 CA GLY A 45 25.826 7.621 28.580 1.00 1.00 C ATOM 657 C GLY A 45 25.778 7.780 30.095 1.00 1.00 C ATOM 658 O GLY A 45 25.509 6.824 30.821 1.00 1.00 O ATOM 0 H GLY A 45 27.736 8.294 28.023 1.00 1.00 H new ATOM 0 HA2 GLY A 45 24.830 7.770 28.163 1.00 1.00 H new ATOM 0 HA3 GLY A 45 26.129 6.605 28.326 1.00 1.00 H new ATOM 662 N ASN A 46 26.043 8.994 30.566 1.00 1.00 N ATOM 663 CA ASN A 46 26.028 9.268 31.998 1.00 1.00 C ATOM 664 C ASN A 46 25.747 10.745 32.259 1.00 1.00 C ATOM 665 O ASN A 46 26.534 11.612 31.880 1.00 1.00 O ATOM 666 CB ASN A 46 27.373 8.884 32.617 1.00 1.00 C ATOM 667 CG ASN A 46 27.669 7.413 32.347 1.00 1.00 C ATOM 668 OD1 ASN A 46 27.263 6.545 33.120 1.00 1.00 O ATOM 669 ND2 ASN A 46 28.357 7.078 31.289 1.00 1.00 N ATOM 0 H ASN A 46 26.269 9.799 29.982 1.00 1.00 H new ATOM 0 HA ASN A 46 25.236 8.674 32.454 1.00 1.00 H new ATOM 0 HB2 ASN A 46 28.165 9.506 32.200 1.00 1.00 H new ATOM 0 HB3 ASN A 46 27.355 9.069 33.691 1.00 1.00 H new ATOM 0 HD21 ASN A 46 28.559 6.096 31.102 1.00 1.00 H new ATOM 0 HD22 ASN A 46 28.693 7.798 30.650 1.00 1.00 H new ATOM 683 N LEU A 48 23.638 12.460 30.867 1.00 1.00 N ATOM 684 CA LEU A 48 22.940 12.963 29.688 1.00 1.00 C ATOM 685 C LEU A 48 21.780 12.045 29.319 1.00 1.00 C ATOM 686 O LEU A 48 20.856 12.451 28.613 1.00 1.00 O ATOM 687 CB LEU A 48 23.912 13.060 28.510 1.00 1.00 C ATOM 688 CG LEU A 48 24.113 14.529 28.131 1.00 1.00 C ATOM 689 CD1 LEU A 48 25.213 14.638 27.074 1.00 1.00 C ATOM 690 CD2 LEU A 48 22.807 15.092 27.567 1.00 1.00 C ATOM 0 HA LEU A 48 22.545 13.953 29.917 1.00 1.00 H new ATOM 0 HB2 LEU A 48 24.868 12.608 28.776 1.00 1.00 H new ATOM 0 HB3 LEU A 48 23.523 12.504 27.657 1.00 1.00 H new ATOM 0 HG LEU A 48 24.402 15.096 29.016 1.00 1.00 H new ATOM 0 HD11 LEU A 48 25.356 15.684 26.804 1.00 1.00 H new ATOM 0 HD12 LEU A 48 26.144 14.236 27.475 1.00 1.00 H new ATOM 0 HD13 LEU A 48 24.924 14.071 26.189 1.00 1.00 H new ATOM 0 HD21 LEU A 48 22.949 16.138 27.297 1.00 1.00 H new ATOM 0 HD22 LEU A 48 22.518 14.524 26.682 1.00 1.00 H new ATOM 0 HD23 LEU A 48 22.022 15.015 28.320 1.00 1.00 H new ATOM 702 N VAL A 49 21.836 10.806 29.797 1.00 1.00 N ATOM 703 CA VAL A 49 20.783 9.838 29.510 1.00 1.00 C ATOM 704 C VAL A 49 19.506 10.190 30.267 1.00 1.00 C ATOM 705 O VAL A 49 18.402 10.033 29.747 1.00 1.00 O ATOM 706 CB VAL A 49 21.243 8.435 29.907 1.00 1.00 C ATOM 707 CG1 VAL A 49 20.022 7.533 30.100 1.00 1.00 C ATOM 708 CG2 VAL A 49 22.131 7.859 28.801 1.00 1.00 C ATOM 0 H VAL A 49 22.593 10.450 30.381 1.00 1.00 H new ATOM 0 HA VAL A 49 20.575 9.864 28.440 1.00 1.00 H new ATOM 0 HB VAL A 49 21.807 8.487 30.838 1.00 1.00 H new ATOM 0 HG11 VAL A 49 20.350 6.533 30.383 1.00 1.00 H new ATOM 0 HG12 VAL A 49 19.387 7.943 30.886 1.00 1.00 H new ATOM 0 HG13 VAL A 49 19.458 7.480 29.169 1.00 1.00 H new ATOM 0 HG21 VAL A 49 22.460 6.859 29.082 1.00 1.00 H new ATOM 0 HG22 VAL A 49 21.566 7.807 27.871 1.00 1.00 H new ATOM 0 HG23 VAL A 49 23.001 8.501 28.661 1.00 1.00 H new ATOM 718 N LEU A 50 19.666 10.666 31.498 1.00 1.00 N ATOM 719 CA LEU A 50 18.518 11.035 32.318 1.00 1.00 C ATOM 720 C LEU A 50 17.962 12.388 31.885 1.00 1.00 C ATOM 721 O LEU A 50 16.749 12.558 31.756 1.00 1.00 O ATOM 722 CB LEU A 50 18.921 11.095 33.793 1.00 1.00 C ATOM 723 CG LEU A 50 20.379 11.547 33.913 1.00 1.00 C ATOM 724 CD1 LEU A 50 20.571 12.307 35.226 1.00 1.00 C ATOM 725 CD2 LEU A 50 21.297 10.320 33.897 1.00 1.00 C ATOM 0 H LEU A 50 20.572 10.804 31.946 1.00 1.00 H new ATOM 0 HA LEU A 50 17.746 10.277 32.185 1.00 1.00 H new ATOM 0 HB2 LEU A 50 18.271 11.786 34.330 1.00 1.00 H new ATOM 0 HB3 LEU A 50 18.795 10.116 34.254 1.00 1.00 H new ATOM 0 HG LEU A 50 20.627 12.199 33.075 1.00 1.00 H new ATOM 0 HD11 LEU A 50 21.609 12.629 35.312 1.00 1.00 H new ATOM 0 HD12 LEU A 50 19.918 13.180 35.240 1.00 1.00 H new ATOM 0 HD13 LEU A 50 20.323 11.655 36.063 1.00 1.00 H new ATOM 0 HD21 LEU A 50 22.335 10.641 33.982 1.00 1.00 H new ATOM 0 HD22 LEU A 50 21.049 9.669 34.735 1.00 1.00 H new ATOM 0 HD23 LEU A 50 21.161 9.776 32.962 1.00 1.00 H new ATOM 737 N TRP A 51 18.854 13.347 31.663 1.00 1.00 N ATOM 738 CA TRP A 51 18.438 14.680 31.245 1.00 1.00 C ATOM 739 C TRP A 51 17.379 14.594 30.150 1.00 1.00 C ATOM 740 O TRP A 51 16.435 15.383 30.123 1.00 1.00 O ATOM 741 CB TRP A 51 19.645 15.467 30.729 1.00 1.00 C ATOM 742 CG TRP A 51 19.313 16.077 29.405 1.00 1.00 C ATOM 743 CD1 TRP A 51 19.353 15.429 28.219 1.00 1.00 C ATOM 744 CD2 TRP A 51 18.892 17.441 29.112 1.00 1.00 C ATOM 745 NE1 TRP A 51 18.984 16.308 27.216 1.00 1.00 N ATOM 746 CE2 TRP A 51 18.691 17.560 27.718 1.00 1.00 C ATOM 747 CE3 TRP A 51 18.668 18.575 29.915 1.00 1.00 C ATOM 748 CZ2 TRP A 51 18.281 18.762 27.138 1.00 1.00 C ATOM 749 CZ3 TRP A 51 18.256 19.786 29.334 1.00 1.00 C ATOM 750 CH2 TRP A 51 18.063 19.879 27.948 1.00 1.00 C ATOM 0 H TRP A 51 19.862 13.228 31.765 1.00 1.00 H new ATOM 0 HA TRP A 51 18.011 15.193 32.107 1.00 1.00 H new ATOM 0 HB2 TRP A 51 19.917 16.245 31.442 1.00 1.00 H new ATOM 0 HB3 TRP A 51 20.508 14.808 30.632 1.00 1.00 H new ATOM 0 HD1 TRP A 51 19.628 14.394 28.078 1.00 1.00 H new ATOM 0 HE1 TRP A 51 18.935 16.061 26.228 1.00 1.00 H new ATOM 0 HE3 TRP A 51 18.814 18.514 30.983 1.00 1.00 H new ATOM 0 HZ2 TRP A 51 18.133 18.828 26.070 1.00 1.00 H new ATOM 0 HZ3 TRP A 51 18.087 20.651 29.959 1.00 1.00 H new ATOM 0 HH2 TRP A 51 17.746 20.813 27.508 1.00 1.00 H new ATOM 761 N THR A 52 17.544 13.630 29.250 1.00 1.00 N ATOM 762 CA THR A 52 16.596 13.449 28.157 1.00 1.00 C ATOM 763 C THR A 52 15.270 12.907 28.682 1.00 1.00 C ATOM 764 O THR A 52 14.212 13.488 28.442 1.00 1.00 O ATOM 765 CB THR A 52 17.171 12.481 27.121 1.00 1.00 C ATOM 766 OG1 THR A 52 18.240 13.112 26.428 1.00 1.00 O ATOM 767 CG2 THR A 52 16.079 12.086 26.126 1.00 1.00 C ATOM 0 H THR A 52 18.319 12.967 29.255 1.00 1.00 H new ATOM 0 HA THR A 52 16.420 14.418 27.690 1.00 1.00 H new ATOM 0 HB THR A 52 17.540 11.587 27.624 1.00 1.00 H new ATOM 0 HG1 THR A 52 18.449 13.967 26.858 1.00 1.00 H new ATOM 0 HG21 THR A 52 16.491 11.397 25.389 1.00 1.00 H new ATOM 0 HG22 THR A 52 15.260 11.602 26.658 1.00 1.00 H new ATOM 0 HG23 THR A 52 15.707 12.978 25.621 1.00 1.00 H new ATOM 775 N VAL A 53 15.336 11.789 29.399 1.00 1.00 N ATOM 776 CA VAL A 53 14.134 11.178 29.953 1.00 1.00 C ATOM 777 C VAL A 53 13.280 12.222 30.663 1.00 1.00 C ATOM 778 O VAL A 53 12.079 12.030 30.857 1.00 1.00 O ATOM 779 CB VAL A 53 14.517 10.072 30.939 1.00 1.00 C ATOM 780 CG1 VAL A 53 13.249 9.417 31.490 1.00 1.00 C ATOM 781 CG2 VAL A 53 15.361 9.019 30.218 1.00 1.00 C ATOM 0 H VAL A 53 16.202 11.292 29.608 1.00 1.00 H new ATOM 0 HA VAL A 53 13.556 10.750 29.134 1.00 1.00 H new ATOM 0 HB VAL A 53 15.091 10.500 31.761 1.00 1.00 H new ATOM 0 HG11 VAL A 53 13.522 8.629 32.192 1.00 1.00 H new ATOM 0 HG12 VAL A 53 12.645 10.166 32.002 1.00 1.00 H new ATOM 0 HG13 VAL A 53 12.675 8.988 30.669 1.00 1.00 H new ATOM 0 HG21 VAL A 53 15.635 8.230 30.919 1.00 1.00 H new ATOM 0 HG22 VAL A 53 14.786 8.591 29.397 1.00 1.00 H new ATOM 0 HG23 VAL A 53 16.265 9.484 29.824 1.00 1.00 H new ATOM 791 N PHE A 54 13.907 13.328 31.051 1.00 1.00 N ATOM 792 CA PHE A 54 13.194 14.397 31.741 1.00 1.00 C ATOM 793 C PHE A 54 12.746 15.468 30.750 1.00 1.00 C ATOM 794 O PHE A 54 12.533 16.621 31.124 1.00 1.00 O ATOM 795 CB PHE A 54 14.097 15.027 32.803 1.00 1.00 C ATOM 796 CG PHE A 54 13.351 15.114 34.113 1.00 1.00 C ATOM 797 CD1 PHE A 54 12.091 15.724 34.159 1.00 1.00 C ATOM 798 CD2 PHE A 54 13.915 14.585 35.280 1.00 1.00 C ATOM 799 CE1 PHE A 54 11.397 15.805 35.372 1.00 1.00 C ATOM 800 CE2 PHE A 54 13.222 14.667 36.492 1.00 1.00 C ATOM 801 CZ PHE A 54 11.963 15.277 36.539 1.00 1.00 C ATOM 0 H PHE A 54 14.900 13.507 30.901 1.00 1.00 H new ATOM 0 HA PHE A 54 12.313 13.970 32.221 1.00 1.00 H new ATOM 0 HB2 PHE A 54 15.001 14.431 32.926 1.00 1.00 H new ATOM 0 HB3 PHE A 54 14.411 16.021 32.485 1.00 1.00 H new ATOM 0 HD1 PHE A 54 11.655 16.132 33.259 1.00 1.00 H new ATOM 0 HD2 PHE A 54 14.886 14.113 35.244 1.00 1.00 H new ATOM 0 HE1 PHE A 54 10.425 16.275 35.408 1.00 1.00 H new ATOM 0 HE2 PHE A 54 13.658 14.260 37.392 1.00 1.00 H new ATOM 0 HZ PHE A 54 11.428 15.340 37.475 1.00 1.00 H new ATOM 811 N ARG A 55 12.609 15.076 29.486 1.00 1.00 N ATOM 812 CA ARG A 55 12.185 16.007 28.445 1.00 1.00 C ATOM 813 C ARG A 55 11.052 15.407 27.619 1.00 1.00 C ATOM 814 O ARG A 55 9.972 15.990 27.513 1.00 1.00 O ATOM 815 CB ARG A 55 13.365 16.336 27.528 1.00 1.00 C ATOM 816 CG ARG A 55 14.454 17.055 28.328 1.00 1.00 C ATOM 817 CD ARG A 55 14.731 18.422 27.700 1.00 1.00 C ATOM 818 NE ARG A 55 13.556 19.278 27.815 1.00 1.00 N ATOM 819 CZ ARG A 55 13.502 20.458 27.206 1.00 1.00 C ATOM 820 NH1 ARG A 55 14.513 20.868 26.488 1.00 1.00 N ATOM 821 NH2 ARG A 55 12.439 21.206 27.325 1.00 1.00 N ATOM 0 H ARG A 55 12.784 14.126 29.159 1.00 1.00 H new ATOM 0 HA ARG A 55 11.829 16.919 28.923 1.00 1.00 H new ATOM 0 HB2 ARG A 55 13.765 15.421 27.091 1.00 1.00 H new ATOM 0 HB3 ARG A 55 13.032 16.964 26.702 1.00 1.00 H new ATOM 0 HG2 ARG A 55 14.138 17.176 29.364 1.00 1.00 H new ATOM 0 HG3 ARG A 55 15.365 16.457 28.340 1.00 1.00 H new ATOM 0 HD2 ARG A 55 15.581 18.892 28.194 1.00 1.00 H new ATOM 0 HD3 ARG A 55 15.000 18.300 26.651 1.00 1.00 H new ATOM 0 HE ARG A 55 12.761 18.965 28.373 1.00 1.00 H new ATOM 0 HH11 ARG A 55 15.343 20.283 26.395 1.00 1.00 H new ATOM 0 HH12 ARG A 55 14.472 21.774 26.020 1.00 1.00 H new ATOM 0 HH21 ARG A 55 11.650 20.885 27.885 1.00 1.00 H new ATOM 0 HH22 ARG A 55 12.398 22.112 26.858 1.00 1.00 H new ATOM 835 N LYS A 56 11.304 14.238 27.039 1.00 1.00 N ATOM 836 CA LYS A 56 10.296 13.568 26.225 1.00 1.00 C ATOM 837 C LYS A 56 8.957 13.531 26.955 1.00 1.00 C ATOM 838 O LYS A 56 7.933 13.945 26.412 1.00 1.00 O ATOM 839 CB LYS A 56 10.747 12.140 25.909 1.00 1.00 C ATOM 840 CG LYS A 56 12.209 12.153 25.461 1.00 1.00 C ATOM 841 CD LYS A 56 12.370 11.281 24.214 1.00 1.00 C ATOM 842 CE LYS A 56 11.925 9.852 24.528 1.00 1.00 C ATOM 843 NZ LYS A 56 12.981 8.896 24.093 1.00 1.00 N ATOM 0 H LYS A 56 12.190 13.738 27.116 1.00 1.00 H new ATOM 0 HA LYS A 56 10.175 14.125 25.296 1.00 1.00 H new ATOM 0 HB2 LYS A 56 10.631 11.508 26.789 1.00 1.00 H new ATOM 0 HB3 LYS A 56 10.120 11.714 25.126 1.00 1.00 H new ATOM 0 HG2 LYS A 56 12.525 13.174 25.247 1.00 1.00 H new ATOM 0 HG3 LYS A 56 12.849 11.782 26.262 1.00 1.00 H new ATOM 0 HD2 LYS A 56 11.776 11.686 23.395 1.00 1.00 H new ATOM 0 HD3 LYS A 56 13.410 11.285 23.886 1.00 1.00 H new ATOM 0 HE2 LYS A 56 11.740 9.744 25.597 1.00 1.00 H new ATOM 0 HE3 LYS A 56 10.987 9.631 24.018 1.00 1.00 H new ATOM 0 HZ1 LYS A 56 12.679 7.924 24.306 1.00 1.00 H new ATOM 0 HZ2 LYS A 56 13.137 8.993 23.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 56 13.866 9.102 24.599 1.00 1.00 H new ATOM 857 N LYS A 57 8.973 13.032 28.186 1.00 1.00 N ATOM 858 CA LYS A 57 7.753 12.947 28.981 1.00 1.00 C ATOM 859 C LYS A 57 7.394 14.310 29.560 1.00 1.00 C ATOM 860 O LYS A 57 6.995 14.418 30.720 1.00 1.00 O ATOM 861 CB LYS A 57 7.940 11.940 30.117 1.00 1.00 C ATOM 862 CG LYS A 57 8.152 10.542 29.532 1.00 1.00 C ATOM 863 CD LYS A 57 9.318 9.859 30.250 1.00 1.00 C ATOM 864 CE LYS A 57 9.017 9.775 31.747 1.00 1.00 C ATOM 865 NZ LYS A 57 9.520 8.479 32.284 1.00 1.00 N ATOM 0 H LYS A 57 9.810 12.683 28.652 1.00 1.00 H new ATOM 0 HA LYS A 57 6.941 12.617 28.333 1.00 1.00 H new ATOM 0 HB2 LYS A 57 8.796 12.223 30.730 1.00 1.00 H new ATOM 0 HB3 LYS A 57 7.066 11.944 30.768 1.00 1.00 H new ATOM 0 HG2 LYS A 57 7.245 9.948 29.643 1.00 1.00 H new ATOM 0 HG3 LYS A 57 8.359 10.611 28.464 1.00 1.00 H new ATOM 0 HD2 LYS A 57 9.474 8.860 29.843 1.00 1.00 H new ATOM 0 HD3 LYS A 57 10.239 10.418 30.084 1.00 1.00 H new ATOM 0 HE2 LYS A 57 9.490 10.606 32.271 1.00 1.00 H new ATOM 0 HE3 LYS A 57 7.944 9.860 31.918 1.00 1.00 H new ATOM 0 HZ1 LYS A 57 9.315 8.422 33.302 1.00 1.00 H new ATOM 0 HZ2 LYS A 57 9.049 7.693 31.792 1.00 1.00 H new ATOM 0 HZ3 LYS A 57 10.547 8.416 32.134 1.00 1.00 H new ATOM 879 N GLY A 58 7.539 15.351 28.746 1.00 1.00 N ATOM 880 CA GLY A 58 7.227 16.705 29.189 1.00 1.00 C ATOM 881 C GLY A 58 5.824 16.774 29.783 1.00 1.00 C ATOM 882 O GLY A 58 5.640 16.598 30.987 1.00 1.00 O ATOM 0 H GLY A 58 7.868 15.284 27.783 1.00 1.00 H new ATOM 0 HA2 GLY A 58 7.957 17.026 29.932 1.00 1.00 H new ATOM 0 HA3 GLY A 58 7.304 17.394 28.348 1.00 1.00 H new