USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 329 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 27 GLN : amide:sc= -1.05! K(o=-1!,f=-0.28) USER MOD Single : A 32 THR OG1 : rot -75:sc= -3.18! USER MOD Single : A 35 GLN : amide:sc= -0.497 K(o=-0.5,f=-6!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HE2:sc= -8.63! C(o=-8.6!,f=-18!) USER MOD Single : A 45 LYS NZ :NH3+ -148:sc= -0.293 (180deg=-1.81!) USER MOD Single : A 47 SER OG : rot 175:sc= -6.36! USER MOD Single : A 48 ASN : amide:sc= -0.596 X(o=-0.6,f=-0.73) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.178 X(o=-0.18,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 23:sc= 0.905! USER MOD Single : A 103 GLN : amide:sc= -0.165 X(o=-0.16,f=-0.019) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.730 17.766 2.207 1.00 0.00 N ATOM 344 CA GLN A 27 -8.616 17.690 3.147 1.00 0.00 C ATOM 345 C GLN A 27 -7.553 16.713 2.655 1.00 0.00 C ATOM 346 O GLN A 27 -6.397 17.086 2.462 1.00 0.00 O ATOM 347 CB GLN A 27 -9.110 17.230 4.523 1.00 0.00 C ATOM 348 CG GLN A 27 -9.724 18.402 5.294 1.00 0.00 C ATOM 349 CD GLN A 27 -9.322 18.319 6.762 1.00 0.00 C ATOM 350 OE1 GLN A 27 -10.133 18.596 7.646 1.00 0.00 O ATOM 351 NE2 GLN A 27 -8.110 17.949 7.077 1.00 0.00 N ATOM 0 HA GLN A 27 -8.180 18.686 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.850 16.438 4.404 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.281 16.808 5.091 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.387 19.347 4.868 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.810 18.381 5.203 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.440 17.720 6.343 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.834 17.889 8.057 1.00 0.00 H new ATOM 360 N LEU A 28 -7.950 15.462 2.462 1.00 0.00 N ATOM 361 CA LEU A 28 -7.032 14.436 2.010 1.00 0.00 C ATOM 362 C LEU A 28 -6.303 14.877 0.739 1.00 0.00 C ATOM 363 O LEU A 28 -5.073 14.921 0.705 1.00 0.00 O ATOM 364 CB LEU A 28 -7.841 13.164 1.759 1.00 0.00 C ATOM 365 CG LEU A 28 -6.994 12.101 1.058 1.00 0.00 C ATOM 366 CD1 LEU A 28 -6.220 11.253 2.077 1.00 0.00 C ATOM 367 CD2 LEU A 28 -7.936 11.219 0.239 1.00 0.00 C ATOM 0 H LEU A 28 -8.905 15.137 2.613 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.270 14.254 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.211 12.772 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.713 13.399 1.149 1.00 0.00 H new ATOM 0 HG LEU A 28 -6.259 12.580 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.626 10.505 1.552 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.561 11.896 2.660 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.923 10.755 2.744 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.360 10.449 -0.274 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -8.661 10.748 0.902 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.460 11.830 -0.496 1.00 0.00 H new ATOM 379 N ARG A 29 -7.063 15.189 -0.305 1.00 0.00 N ATOM 380 CA ARG A 29 -6.469 15.608 -1.572 1.00 0.00 C ATOM 381 C ARG A 29 -5.614 16.859 -1.396 1.00 0.00 C ATOM 382 O ARG A 29 -4.741 17.141 -2.216 1.00 0.00 O ATOM 383 CB ARG A 29 -7.567 15.881 -2.601 1.00 0.00 C ATOM 384 CG ARG A 29 -6.988 15.743 -4.010 1.00 0.00 C ATOM 385 CD ARG A 29 -7.986 16.288 -5.033 1.00 0.00 C ATOM 386 NE ARG A 29 -7.511 16.026 -6.387 1.00 0.00 N ATOM 387 CZ ARG A 29 -8.108 16.569 -7.443 1.00 0.00 C ATOM 388 NH1 ARG A 29 -9.135 17.359 -7.279 1.00 0.00 N ATOM 389 NH2 ARG A 29 -7.666 16.314 -8.645 1.00 0.00 N ATOM 0 H ARG A 29 -8.083 15.161 -0.301 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.828 14.800 -1.924 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.391 15.181 -2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.973 16.883 -2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.046 16.287 -4.081 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.769 14.697 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.961 15.823 -4.885 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.119 17.360 -4.887 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.706 15.415 -6.526 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.479 17.560 -6.340 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.593 17.775 -8.090 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.863 15.698 -8.773 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.124 16.730 -9.456 1.00 0.00 H new ATOM 403 N GLU A 30 -5.868 17.610 -0.331 1.00 0.00 N ATOM 404 CA GLU A 30 -5.109 18.831 -0.076 1.00 0.00 C ATOM 405 C GLU A 30 -3.793 18.513 0.628 1.00 0.00 C ATOM 406 O GLU A 30 -2.777 19.165 0.390 1.00 0.00 O ATOM 407 CB GLU A 30 -5.936 19.790 0.779 1.00 0.00 C ATOM 408 CG GLU A 30 -6.800 20.662 -0.134 1.00 0.00 C ATOM 409 CD GLU A 30 -6.135 22.019 -0.341 1.00 0.00 C ATOM 410 OE1 GLU A 30 -5.195 22.084 -1.115 1.00 0.00 O ATOM 411 OE2 GLU A 30 -6.577 22.974 0.277 1.00 0.00 O ATOM 0 H GLU A 30 -6.585 17.400 0.363 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.884 19.302 -1.033 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.566 19.229 1.469 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.279 20.415 1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -6.943 20.167 -1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.788 20.795 0.306 1.00 0.00 H new ATOM 418 N ILE A 31 -3.821 17.506 1.493 1.00 0.00 N ATOM 419 CA ILE A 31 -2.625 17.104 2.226 1.00 0.00 C ATOM 420 C ILE A 31 -1.651 16.392 1.311 1.00 0.00 C ATOM 421 O ILE A 31 -0.468 16.725 1.242 1.00 0.00 O ATOM 422 CB ILE A 31 -3.008 16.158 3.363 1.00 0.00 C ATOM 423 CG1 ILE A 31 -3.988 16.865 4.295 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.754 15.762 4.142 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.807 15.835 5.076 1.00 0.00 C ATOM 0 H ILE A 31 -4.653 16.955 1.704 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.154 18.002 2.626 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.475 15.262 2.954 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.444 17.509 4.986 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.653 17.507 3.717 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.027 15.087 4.953 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.054 15.261 3.474 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.285 16.655 4.556 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.503 16.350 5.738 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.365 15.209 4.379 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.137 15.211 5.668 1.00 0.00 H new ATOM 437 N THR A 32 -2.173 15.394 0.637 1.00 0.00 N ATOM 438 CA THR A 32 -1.383 14.579 -0.271 1.00 0.00 C ATOM 439 C THR A 32 -1.181 15.271 -1.616 1.00 0.00 C ATOM 440 O THR A 32 -0.130 15.128 -2.241 1.00 0.00 O ATOM 441 CB THR A 32 -2.098 13.249 -0.481 1.00 0.00 C ATOM 442 OG1 THR A 32 -3.141 13.426 -1.429 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.692 12.774 0.845 1.00 0.00 C ATOM 0 H THR A 32 -3.154 15.121 0.699 1.00 0.00 H new ATOM 0 HA THR A 32 -0.399 14.420 0.170 1.00 0.00 H new ATOM 0 HB THR A 32 -1.390 12.506 -0.847 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.889 13.900 -1.008 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.203 11.823 0.695 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.894 12.645 1.576 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.403 13.514 1.211 1.00 0.00 H new ATOM 451 N GLY A 33 -2.191 16.007 -2.066 1.00 0.00 N ATOM 452 CA GLY A 33 -2.094 16.696 -3.352 1.00 0.00 C ATOM 453 C GLY A 33 -2.052 15.682 -4.486 1.00 0.00 C ATOM 454 O GLY A 33 -1.338 15.858 -5.474 1.00 0.00 O ATOM 0 H GLY A 33 -3.073 16.142 -1.571 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.946 17.363 -3.481 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.198 17.316 -3.375 1.00 0.00 H new ATOM 458 N ILE A 34 -2.799 14.605 -4.308 1.00 0.00 N ATOM 459 CA ILE A 34 -2.839 13.524 -5.281 1.00 0.00 C ATOM 460 C ILE A 34 -3.922 13.751 -6.333 1.00 0.00 C ATOM 461 O ILE A 34 -4.900 14.460 -6.095 1.00 0.00 O ATOM 462 CB ILE A 34 -3.094 12.220 -4.532 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.047 12.100 -3.410 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.024 11.035 -5.500 1.00 0.00 C ATOM 465 CD1 ILE A 34 -0.885 11.217 -3.833 1.00 0.00 C ATOM 0 H ILE A 34 -3.391 14.455 -3.491 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.886 13.483 -5.809 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.091 12.216 -4.092 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.677 13.091 -3.147 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.514 11.687 -2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.207 10.109 -4.955 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.779 11.155 -6.277 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.035 10.997 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.163 11.152 -3.019 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.254 10.219 -4.071 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.404 11.645 -4.712 1.00 0.00 H new ATOM 477 N GLN A 35 -3.731 13.140 -7.500 1.00 0.00 N ATOM 478 CA GLN A 35 -4.686 13.271 -8.597 1.00 0.00 C ATOM 479 C GLN A 35 -5.203 11.900 -9.026 1.00 0.00 C ATOM 480 O GLN A 35 -5.660 11.726 -10.155 1.00 0.00 O ATOM 481 CB GLN A 35 -4.025 13.962 -9.791 1.00 0.00 C ATOM 482 CG GLN A 35 -3.559 15.360 -9.382 1.00 0.00 C ATOM 483 CD GLN A 35 -2.056 15.352 -9.125 1.00 0.00 C ATOM 484 OE1 GLN A 35 -1.586 14.679 -8.209 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.270 16.066 -9.884 1.00 0.00 N ATOM 0 H GLN A 35 -2.925 12.551 -7.710 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.525 13.873 -8.249 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -3.177 13.373 -10.141 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -4.729 14.031 -10.620 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.799 16.077 -10.167 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.088 15.681 -8.485 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.662 16.623 -10.643 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.264 16.067 -9.718 1.00 0.00 H new ATOM 494 N ASP A 36 -5.131 10.933 -8.119 1.00 0.00 N ATOM 495 CA ASP A 36 -5.596 9.584 -8.415 1.00 0.00 C ATOM 496 C ASP A 36 -6.712 9.205 -7.451 1.00 0.00 C ATOM 497 O ASP A 36 -6.526 8.371 -6.565 1.00 0.00 O ATOM 498 CB ASP A 36 -4.440 8.589 -8.282 1.00 0.00 C ATOM 499 CG ASP A 36 -3.987 8.129 -9.664 1.00 0.00 C ATOM 500 OD1 ASP A 36 -4.234 8.849 -10.617 1.00 0.00 O ATOM 501 OD2 ASP A 36 -3.399 7.063 -9.747 1.00 0.00 O ATOM 0 H ASP A 36 -4.757 11.057 -7.178 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.974 9.554 -9.437 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.608 9.054 -7.753 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.755 7.730 -7.689 1.00 0.00 H new ATOM 506 N PRO A 37 -7.858 9.819 -7.595 1.00 0.00 N ATOM 507 CA PRO A 37 -9.027 9.568 -6.711 1.00 0.00 C ATOM 508 C PRO A 37 -9.111 8.121 -6.269 1.00 0.00 C ATOM 509 O PRO A 37 -9.744 7.792 -5.266 1.00 0.00 O ATOM 510 CB PRO A 37 -10.195 9.932 -7.610 1.00 0.00 C ATOM 511 CG PRO A 37 -9.686 11.038 -8.476 1.00 0.00 C ATOM 512 CD PRO A 37 -8.173 10.824 -8.623 1.00 0.00 C ATOM 0 HA PRO A 37 -8.987 10.136 -5.781 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.514 9.078 -8.207 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.058 10.253 -7.026 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.175 11.023 -9.450 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.898 12.009 -8.028 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.914 10.470 -9.621 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.621 11.749 -8.460 1.00 0.00 H new ATOM 520 N SER A 38 -8.458 7.272 -7.030 1.00 0.00 N ATOM 521 CA SER A 38 -8.435 5.846 -6.735 1.00 0.00 C ATOM 522 C SER A 38 -7.533 5.559 -5.538 1.00 0.00 C ATOM 523 O SER A 38 -7.952 4.913 -4.574 1.00 0.00 O ATOM 524 CB SER A 38 -7.933 5.067 -7.951 1.00 0.00 C ATOM 525 OG SER A 38 -8.613 3.822 -8.024 1.00 0.00 O ATOM 0 H SER A 38 -7.932 7.540 -7.862 1.00 0.00 H new ATOM 0 HA SER A 38 -9.450 5.530 -6.495 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.104 5.642 -8.861 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.858 4.903 -7.874 1.00 0.00 H new ATOM 0 HG SER A 38 -8.295 3.321 -8.804 1.00 0.00 H new ATOM 531 N PHE A 39 -6.295 6.047 -5.594 1.00 0.00 N ATOM 532 CA PHE A 39 -5.364 5.829 -4.501 1.00 0.00 C ATOM 533 C PHE A 39 -5.820 6.633 -3.277 1.00 0.00 C ATOM 534 O PHE A 39 -5.535 6.262 -2.130 1.00 0.00 O ATOM 535 CB PHE A 39 -3.934 6.199 -4.965 1.00 0.00 C ATOM 536 CG PHE A 39 -3.275 7.152 -4.007 1.00 0.00 C ATOM 537 CD1 PHE A 39 -3.874 8.372 -3.740 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.058 6.820 -3.400 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.282 9.267 -2.859 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.453 7.722 -2.519 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.074 8.948 -2.243 1.00 0.00 C ATOM 0 H PHE A 39 -5.922 6.588 -6.374 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.347 4.779 -4.209 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.333 5.294 -5.052 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.977 6.649 -5.957 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.807 8.629 -4.220 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.588 5.871 -3.611 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.759 10.213 -2.651 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.511 7.475 -2.053 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.617 9.643 -1.555 1.00 0.00 H new ATOM 551 N LEU A 40 -6.568 7.720 -3.526 1.00 0.00 N ATOM 552 CA LEU A 40 -7.082 8.543 -2.435 1.00 0.00 C ATOM 553 C LEU A 40 -8.151 7.759 -1.689 1.00 0.00 C ATOM 554 O LEU A 40 -8.024 7.484 -0.495 1.00 0.00 O ATOM 555 CB LEU A 40 -7.705 9.850 -2.959 1.00 0.00 C ATOM 556 CG LEU A 40 -6.608 10.824 -3.412 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.916 11.356 -4.808 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.515 12.000 -2.442 1.00 0.00 C ATOM 0 H LEU A 40 -6.824 8.041 -4.460 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.250 8.797 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.374 9.633 -3.792 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.309 10.311 -2.177 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.660 10.287 -3.429 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.130 12.045 -5.116 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.966 10.525 -5.511 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.872 11.879 -4.795 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.734 12.684 -2.773 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.470 12.525 -2.415 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.275 11.631 -1.445 1.00 0.00 H new ATOM 570 N HIS A 41 -9.201 7.383 -2.417 1.00 0.00 N ATOM 571 CA HIS A 41 -10.283 6.612 -1.827 1.00 0.00 C ATOM 572 C HIS A 41 -9.724 5.324 -1.235 1.00 0.00 C ATOM 573 O HIS A 41 -10.270 4.775 -0.275 1.00 0.00 O ATOM 574 CB HIS A 41 -11.355 6.310 -2.885 1.00 0.00 C ATOM 575 CG HIS A 41 -11.211 4.901 -3.401 1.00 0.00 C ATOM 576 ND1 HIS A 41 -9.978 4.334 -3.681 1.00 0.00 N ATOM 577 CD2 HIS A 41 -12.143 3.940 -3.705 1.00 0.00 C ATOM 578 CE1 HIS A 41 -10.198 3.086 -4.134 1.00 0.00 C ATOM 579 NE2 HIS A 41 -11.502 2.795 -4.168 1.00 0.00 N ATOM 0 H HIS A 41 -9.321 7.599 -3.407 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.750 7.190 -1.029 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -12.347 6.445 -2.454 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.267 7.016 -3.711 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -9.069 4.781 -3.565 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -13.212 4.055 -3.601 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.417 2.403 -4.433 1.00 0.00 H new ATOM 587 N GLU A 42 -8.616 4.856 -1.805 1.00 0.00 N ATOM 588 CA GLU A 42 -7.981 3.646 -1.314 1.00 0.00 C ATOM 589 C GLU A 42 -7.548 3.845 0.132 1.00 0.00 C ATOM 590 O GLU A 42 -7.951 3.098 1.027 1.00 0.00 O ATOM 591 CB GLU A 42 -6.766 3.300 -2.179 1.00 0.00 C ATOM 592 CG GLU A 42 -6.157 1.980 -1.702 1.00 0.00 C ATOM 593 CD GLU A 42 -5.283 1.379 -2.797 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.191 1.983 -3.854 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.718 0.324 -2.563 1.00 0.00 O ATOM 0 H GLU A 42 -8.147 5.294 -2.598 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.695 2.824 -1.366 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.062 3.219 -3.225 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.025 4.097 -2.119 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.563 2.148 -0.804 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.949 1.281 -1.434 1.00 0.00 H new ATOM 602 N ALA A 43 -6.735 4.867 0.361 1.00 0.00 N ATOM 603 CA ALA A 43 -6.267 5.157 1.711 1.00 0.00 C ATOM 604 C ALA A 43 -7.448 5.409 2.641 1.00 0.00 C ATOM 605 O ALA A 43 -7.436 4.997 3.801 1.00 0.00 O ATOM 606 CB ALA A 43 -5.371 6.390 1.702 1.00 0.00 C ATOM 0 H ALA A 43 -6.389 5.502 -0.359 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.703 4.296 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.027 6.597 2.715 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.511 6.210 1.057 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.933 7.245 1.327 1.00 0.00 H new ATOM 612 N LEU A 44 -8.461 6.091 2.125 1.00 0.00 N ATOM 613 CA LEU A 44 -9.644 6.397 2.922 1.00 0.00 C ATOM 614 C LEU A 44 -10.404 5.117 3.236 1.00 0.00 C ATOM 615 O LEU A 44 -11.124 5.039 4.231 1.00 0.00 O ATOM 616 CB LEU A 44 -10.546 7.382 2.168 1.00 0.00 C ATOM 617 CG LEU A 44 -10.053 8.837 2.328 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.502 9.394 3.675 1.00 0.00 C ATOM 619 CD2 LEU A 44 -8.521 8.927 2.233 1.00 0.00 C ATOM 0 H LEU A 44 -8.490 6.441 1.167 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.332 6.858 3.859 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.570 7.119 1.110 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.567 7.300 2.540 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.486 9.423 1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.150 10.420 3.780 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.590 9.376 3.732 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.087 8.784 4.477 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.210 9.965 2.350 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.071 8.322 3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.194 8.558 1.261 1.00 0.00 H new ATOM 631 N LYS A 45 -10.229 4.109 2.390 1.00 0.00 N ATOM 632 CA LYS A 45 -10.895 2.833 2.604 1.00 0.00 C ATOM 633 C LYS A 45 -10.120 1.998 3.624 1.00 0.00 C ATOM 634 O LYS A 45 -10.703 1.199 4.358 1.00 0.00 O ATOM 635 CB LYS A 45 -11.015 2.077 1.272 1.00 0.00 C ATOM 636 CG LYS A 45 -9.996 0.934 1.217 1.00 0.00 C ATOM 637 CD LYS A 45 -9.852 0.447 -0.224 1.00 0.00 C ATOM 638 CE LYS A 45 -9.829 -1.080 -0.237 1.00 0.00 C ATOM 639 NZ LYS A 45 -8.963 -1.563 0.876 1.00 0.00 N ATOM 0 H LYS A 45 -9.639 4.150 1.559 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.896 3.015 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.024 1.680 1.161 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.849 2.762 0.441 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.032 1.274 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -10.319 0.114 1.858 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.680 0.815 -0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.936 0.840 -0.664 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.840 -1.472 -0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -9.451 -1.442 -1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.503 -2.453 0.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.237 -0.849 1.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.544 -1.725 1.723 1.00 0.00 H new ATOM 653 N ALA A 46 -8.800 2.185 3.658 1.00 0.00 N ATOM 654 CA ALA A 46 -7.956 1.439 4.586 1.00 0.00 C ATOM 655 C ALA A 46 -7.970 2.083 5.969 1.00 0.00 C ATOM 656 O ALA A 46 -7.945 1.390 6.986 1.00 0.00 O ATOM 657 CB ALA A 46 -6.521 1.395 4.057 1.00 0.00 C ATOM 0 H ALA A 46 -8.298 2.840 3.059 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.349 0.426 4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.894 0.837 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.507 0.906 3.083 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.138 2.411 3.958 1.00 0.00 H new ATOM 663 N SER A 47 -8.007 3.410 5.999 1.00 0.00 N ATOM 664 CA SER A 47 -8.020 4.135 7.265 1.00 0.00 C ATOM 665 C SER A 47 -9.374 3.995 7.954 1.00 0.00 C ATOM 666 O SER A 47 -9.503 4.270 9.147 1.00 0.00 O ATOM 667 CB SER A 47 -7.722 5.614 7.020 1.00 0.00 C ATOM 668 OG SER A 47 -7.798 6.317 8.252 1.00 0.00 O ATOM 0 H SER A 47 -8.028 4.002 5.169 1.00 0.00 H new ATOM 0 HA SER A 47 -7.253 3.710 7.912 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.730 5.730 6.582 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.435 6.028 6.307 1.00 0.00 H new ATOM 0 HG SER A 47 -7.535 7.251 8.113 1.00 0.00 H new ATOM 674 N ASN A 48 -10.378 3.566 7.195 1.00 0.00 N ATOM 675 CA ASN A 48 -11.721 3.390 7.740 1.00 0.00 C ATOM 676 C ASN A 48 -12.396 4.739 7.975 1.00 0.00 C ATOM 677 O ASN A 48 -13.140 4.911 8.940 1.00 0.00 O ATOM 678 CB ASN A 48 -11.655 2.617 9.059 1.00 0.00 C ATOM 679 CG ASN A 48 -10.672 1.460 8.936 1.00 0.00 C ATOM 680 OD1 ASN A 48 -10.685 0.735 7.941 1.00 0.00 O ATOM 681 ND2 ASN A 48 -9.815 1.241 9.895 1.00 0.00 N ATOM 0 H ASN A 48 -10.289 3.335 6.206 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.309 2.827 7.015 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.347 3.283 9.865 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.644 2.239 9.318 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.154 0.468 9.821 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.806 1.843 10.718 1.00 0.00 H new ATOM 688 N GLY A 49 -12.138 5.690 7.084 1.00 0.00 N ATOM 689 CA GLY A 49 -12.734 7.017 7.202 1.00 0.00 C ATOM 690 C GLY A 49 -11.751 8.008 7.816 1.00 0.00 C ATOM 691 O GLY A 49 -11.865 9.216 7.609 1.00 0.00 O ATOM 0 H GLY A 49 -11.525 5.569 6.278 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.043 7.369 6.218 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.632 6.962 7.817 1.00 0.00 H new ATOM 695 N ASP A 50 -10.783 7.493 8.565 1.00 0.00 N ATOM 696 CA ASP A 50 -9.787 8.352 9.191 1.00 0.00 C ATOM 697 C ASP A 50 -8.914 8.996 8.119 1.00 0.00 C ATOM 698 O ASP A 50 -8.207 8.309 7.382 1.00 0.00 O ATOM 699 CB ASP A 50 -8.922 7.540 10.156 1.00 0.00 C ATOM 700 CG ASP A 50 -9.245 7.927 11.595 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.413 8.121 11.887 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.319 8.023 12.384 1.00 0.00 O ATOM 0 H ASP A 50 -10.667 6.497 8.752 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.296 9.135 9.753 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.099 6.475 10.008 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.867 7.719 9.950 1.00 0.00 H new ATOM 707 N ILE A 51 -8.986 10.318 8.026 1.00 0.00 N ATOM 708 CA ILE A 51 -8.217 11.050 7.024 1.00 0.00 C ATOM 709 C ILE A 51 -6.725 11.030 7.343 1.00 0.00 C ATOM 710 O ILE A 51 -5.904 10.710 6.484 1.00 0.00 O ATOM 711 CB ILE A 51 -8.712 12.498 6.950 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.258 13.139 5.635 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.143 13.300 8.123 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.406 13.967 5.054 1.00 0.00 C ATOM 0 H ILE A 51 -9.565 10.904 8.628 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.362 10.561 6.061 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.801 12.501 6.998 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.388 13.773 5.807 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -7.955 12.368 4.926 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.498 14.329 8.066 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.471 12.854 9.062 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.054 13.289 8.077 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.087 14.425 4.118 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.263 13.320 4.868 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.687 14.747 5.762 1.00 0.00 H new ATOM 726 N THR A 52 -6.377 11.388 8.573 1.00 0.00 N ATOM 727 CA THR A 52 -4.978 11.419 8.977 1.00 0.00 C ATOM 728 C THR A 52 -4.275 10.111 8.637 1.00 0.00 C ATOM 729 O THR A 52 -3.318 10.098 7.868 1.00 0.00 O ATOM 730 CB THR A 52 -4.858 11.672 10.477 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.348 12.971 10.777 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.388 11.565 10.881 1.00 0.00 C ATOM 0 H THR A 52 -7.038 11.658 9.302 1.00 0.00 H new ATOM 0 HA THR A 52 -4.500 12.231 8.429 1.00 0.00 H new ATOM 0 HB THR A 52 -5.442 10.935 11.028 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.273 13.134 11.740 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.291 11.744 11.952 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.017 10.567 10.645 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.806 12.307 10.335 1.00 0.00 H new ATOM 740 N GLN A 53 -4.738 9.010 9.215 1.00 0.00 N ATOM 741 CA GLN A 53 -4.109 7.724 8.944 1.00 0.00 C ATOM 742 C GLN A 53 -3.964 7.525 7.443 1.00 0.00 C ATOM 743 O GLN A 53 -2.861 7.325 6.943 1.00 0.00 O ATOM 744 CB GLN A 53 -4.934 6.582 9.536 1.00 0.00 C ATOM 745 CG GLN A 53 -4.589 6.413 11.018 1.00 0.00 C ATOM 746 CD GLN A 53 -3.636 5.234 11.202 1.00 0.00 C ATOM 747 OE1 GLN A 53 -3.982 4.253 11.861 1.00 0.00 O ATOM 748 NE2 GLN A 53 -2.451 5.273 10.657 1.00 0.00 N ATOM 0 H GLN A 53 -5.528 8.979 9.860 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.123 7.719 9.409 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.998 6.791 9.422 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.731 5.656 8.997 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.130 7.325 11.399 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.499 6.249 11.595 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.167 6.087 10.112 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.809 4.490 10.776 1.00 0.00 H new ATOM 757 N ALA A 54 -5.078 7.607 6.722 1.00 0.00 N ATOM 758 CA ALA A 54 -5.042 7.447 5.277 1.00 0.00 C ATOM 759 C ALA A 54 -3.831 8.168 4.725 1.00 0.00 C ATOM 760 O ALA A 54 -2.985 7.580 4.052 1.00 0.00 O ATOM 761 CB ALA A 54 -6.318 8.016 4.660 1.00 0.00 C ATOM 0 H ALA A 54 -6.005 7.781 7.111 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.976 6.388 5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.285 7.893 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.183 7.486 5.059 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.398 9.076 4.903 1.00 0.00 H new ATOM 767 N VAL A 55 -3.747 9.440 5.049 1.00 0.00 N ATOM 768 CA VAL A 55 -2.626 10.260 4.621 1.00 0.00 C ATOM 769 C VAL A 55 -1.324 9.528 4.888 1.00 0.00 C ATOM 770 O VAL A 55 -0.537 9.262 3.981 1.00 0.00 O ATOM 771 CB VAL A 55 -2.638 11.581 5.386 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.593 12.523 4.800 1.00 0.00 C ATOM 773 CG2 VAL A 55 -4.027 12.214 5.283 1.00 0.00 C ATOM 0 H VAL A 55 -4.442 9.933 5.609 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.713 10.459 3.553 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.402 11.398 6.434 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.604 13.465 5.348 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.606 12.067 4.881 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.820 12.711 3.751 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.038 13.158 5.829 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.266 12.398 4.236 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.767 11.538 5.711 1.00 0.00 H new ATOM 783 N SER A 56 -1.125 9.202 6.149 1.00 0.00 N ATOM 784 CA SER A 56 0.068 8.488 6.581 1.00 0.00 C ATOM 785 C SER A 56 0.328 7.283 5.692 1.00 0.00 C ATOM 786 O SER A 56 1.438 7.082 5.200 1.00 0.00 O ATOM 787 CB SER A 56 -0.115 8.022 8.023 1.00 0.00 C ATOM 788 OG SER A 56 1.141 7.615 8.551 1.00 0.00 O ATOM 0 H SER A 56 -1.778 9.421 6.901 1.00 0.00 H new ATOM 0 HA SER A 56 0.921 9.163 6.511 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.532 8.828 8.627 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.824 7.195 8.062 1.00 0.00 H new ATOM 0 HG SER A 56 1.025 7.317 9.477 1.00 0.00 H new ATOM 794 N LEU A 57 -0.703 6.482 5.497 1.00 0.00 N ATOM 795 CA LEU A 57 -0.584 5.289 4.676 1.00 0.00 C ATOM 796 C LEU A 57 -0.068 5.626 3.291 1.00 0.00 C ATOM 797 O LEU A 57 0.682 4.860 2.688 1.00 0.00 O ATOM 798 CB LEU A 57 -1.945 4.610 4.550 1.00 0.00 C ATOM 799 CG LEU A 57 -2.250 3.822 5.826 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.964 4.715 6.841 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.146 2.634 5.474 1.00 0.00 C ATOM 0 H LEU A 57 -1.630 6.634 5.894 1.00 0.00 H new ATOM 0 HA LEU A 57 0.126 4.618 5.159 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.720 5.357 4.379 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.950 3.942 3.689 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.316 3.470 6.264 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.175 4.142 7.744 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.327 5.564 7.090 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.899 5.076 6.413 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.369 2.066 6.377 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.075 2.997 5.035 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.633 1.991 4.759 1.00 0.00 H new ATOM 813 N LEU A 58 -0.501 6.761 2.786 1.00 0.00 N ATOM 814 CA LEU A 58 -0.102 7.181 1.446 1.00 0.00 C ATOM 815 C LEU A 58 1.281 7.813 1.410 1.00 0.00 C ATOM 816 O LEU A 58 2.182 7.315 0.742 1.00 0.00 O ATOM 817 CB LEU A 58 -1.114 8.176 0.884 1.00 0.00 C ATOM 818 CG LEU A 58 -2.520 7.580 0.962 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.560 8.681 0.727 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.681 6.490 -0.103 1.00 0.00 C ATOM 0 H LEU A 58 -1.123 7.408 3.271 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.071 6.278 0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.072 9.109 1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.867 8.416 -0.150 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.669 7.144 1.950 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.561 8.254 0.783 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.452 9.453 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.408 9.121 -0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.684 6.068 -0.043 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.527 6.922 -1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.946 5.703 0.068 1.00 0.00 H new ATOM 832 N THR A 59 1.434 8.917 2.106 1.00 0.00 N ATOM 833 CA THR A 59 2.708 9.629 2.115 1.00 0.00 C ATOM 834 C THR A 59 3.764 8.874 2.907 1.00 0.00 C ATOM 835 O THR A 59 4.914 9.303 2.986 1.00 0.00 O ATOM 836 CB THR A 59 2.530 11.033 2.690 1.00 0.00 C ATOM 837 OG1 THR A 59 3.740 11.447 3.308 1.00 0.00 O ATOM 838 CG2 THR A 59 1.402 11.033 3.719 1.00 0.00 C ATOM 0 H THR A 59 0.702 9.345 2.672 1.00 0.00 H new ATOM 0 HA THR A 59 3.050 9.705 1.083 1.00 0.00 H new ATOM 0 HB THR A 59 2.278 11.723 1.885 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.490 10.945 2.927 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.280 12.037 4.125 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.474 10.720 3.241 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.646 10.342 4.526 1.00 0.00 H new ATOM 1457 N ASP A 101 23.020 13.473 49.995 1.00 0.00 N ATOM 1458 CA ASP A 101 21.993 12.442 50.133 1.00 0.00 C ATOM 1459 C ASP A 101 21.990 11.448 48.967 1.00 0.00 C ATOM 1460 O ASP A 101 22.142 10.245 49.177 1.00 0.00 O ATOM 1461 CB ASP A 101 20.617 13.101 50.236 1.00 0.00 C ATOM 1462 CG ASP A 101 19.806 12.445 51.348 1.00 0.00 C ATOM 1463 OD1 ASP A 101 19.108 11.487 51.058 1.00 0.00 O ATOM 1464 OD2 ASP A 101 19.893 12.910 52.472 1.00 0.00 O ATOM 0 HA ASP A 101 22.222 11.881 51.039 1.00 0.00 H new ATOM 0 HB2 ASP A 101 20.729 14.166 50.437 1.00 0.00 H new ATOM 0 HB3 ASP A 101 20.089 13.009 49.287 1.00 0.00 H new ATOM 1469 N LEU A 102 21.786 11.940 47.744 1.00 0.00 N ATOM 1470 CA LEU A 102 21.736 11.043 46.584 1.00 0.00 C ATOM 1471 C LEU A 102 23.112 10.588 46.146 1.00 0.00 C ATOM 1472 O LEU A 102 23.266 9.479 45.686 1.00 0.00 O ATOM 1473 CB LEU A 102 21.031 11.698 45.384 1.00 0.00 C ATOM 1474 CG LEU A 102 22.037 12.434 44.478 1.00 0.00 C ATOM 1475 CD1 LEU A 102 21.294 13.074 43.308 1.00 0.00 C ATOM 1476 CD2 LEU A 102 22.749 13.532 45.267 1.00 0.00 C ATOM 0 H LEU A 102 21.655 12.929 47.531 1.00 0.00 H new ATOM 0 HA LEU A 102 21.165 10.175 46.913 1.00 0.00 H new ATOM 0 HB2 LEU A 102 20.508 10.936 44.806 1.00 0.00 H new ATOM 0 HB3 LEU A 102 20.278 12.401 45.741 1.00 0.00 H new ATOM 0 HG LEU A 102 22.770 11.716 44.110 1.00 0.00 H new ATOM 0 HD11 LEU A 102 22.005 13.595 42.667 1.00 0.00 H new ATOM 0 HD12 LEU A 102 20.786 12.300 42.733 1.00 0.00 H new ATOM 0 HD13 LEU A 102 20.560 13.785 43.688 1.00 0.00 H new ATOM 0 HD21 LEU A 102 23.458 14.046 44.617 1.00 0.00 H new ATOM 0 HD22 LEU A 102 22.015 14.246 45.640 1.00 0.00 H new ATOM 0 HD23 LEU A 102 23.283 13.088 46.107 1.00 0.00 H new ATOM 1488 N GLN A 103 24.108 11.438 46.265 1.00 0.00 N ATOM 1489 CA GLN A 103 25.444 11.055 45.832 1.00 0.00 C ATOM 1490 C GLN A 103 25.932 9.897 46.665 1.00 0.00 C ATOM 1491 O GLN A 103 26.622 8.996 46.184 1.00 0.00 O ATOM 1492 CB GLN A 103 26.393 12.245 45.965 1.00 0.00 C ATOM 1493 CG GLN A 103 26.851 12.706 44.578 1.00 0.00 C ATOM 1494 CD GLN A 103 27.282 14.167 44.632 1.00 0.00 C ATOM 1495 OE1 GLN A 103 28.406 14.498 44.255 1.00 0.00 O ATOM 1496 NE2 GLN A 103 26.450 15.068 45.080 1.00 0.00 N ATOM 0 H GLN A 103 24.028 12.380 46.648 1.00 0.00 H new ATOM 0 HA GLN A 103 25.414 10.749 44.786 1.00 0.00 H new ATOM 0 HB2 GLN A 103 25.893 13.064 46.483 1.00 0.00 H new ATOM 0 HB3 GLN A 103 27.257 11.966 46.569 1.00 0.00 H new ATOM 0 HG2 GLN A 103 27.679 12.086 44.234 1.00 0.00 H new ATOM 0 HG3 GLN A 103 26.041 12.583 43.859 1.00 0.00 H new ATOM 0 HE21 GLN A 103 25.519 14.792 45.392 1.00 0.00 H new ATOM 0 HE22 GLN A 103 26.731 16.048 45.118 1.00 0.00 H new ATOM 1505 N ALA A 104 25.551 9.932 47.918 1.00 0.00 N ATOM 1506 CA ALA A 104 25.927 8.902 48.847 1.00 0.00 C ATOM 1507 C ALA A 104 25.041 7.674 48.680 1.00 0.00 C ATOM 1508 O ALA A 104 25.533 6.575 48.428 1.00 0.00 O ATOM 1509 CB ALA A 104 25.818 9.457 50.263 1.00 0.00 C ATOM 0 H ALA A 104 24.975 10.672 48.319 1.00 0.00 H new ATOM 0 HA ALA A 104 26.954 8.594 48.653 1.00 0.00 H new ATOM 0 HB1 ALA A 104 26.101 8.685 50.979 1.00 0.00 H new ATOM 0 HB2 ALA A 104 26.484 10.313 50.370 1.00 0.00 H new ATOM 0 HB3 ALA A 104 24.791 9.770 50.453 1.00 0.00 H new ATOM 1515 N ALA A 105 23.734 7.867 48.801 1.00 0.00 N ATOM 1516 CA ALA A 105 22.800 6.763 48.634 1.00 0.00 C ATOM 1517 C ALA A 105 23.042 6.099 47.285 1.00 0.00 C ATOM 1518 O ALA A 105 23.150 4.875 47.179 1.00 0.00 O ATOM 1519 CB ALA A 105 21.366 7.289 48.697 1.00 0.00 C ATOM 0 H ALA A 105 23.301 8.766 49.012 1.00 0.00 H new ATOM 0 HA ALA A 105 22.950 6.035 49.431 1.00 0.00 H new ATOM 0 HB1 ALA A 105 20.669 6.461 48.572 1.00 0.00 H new ATOM 0 HB2 ALA A 105 21.195 7.764 49.663 1.00 0.00 H new ATOM 0 HB3 ALA A 105 21.210 8.018 47.901 1.00 0.00 H new ATOM 1525 N ILE A 106 23.140 6.934 46.261 1.00 0.00 N ATOM 1526 CA ILE A 106 23.382 6.468 44.906 1.00 0.00 C ATOM 1527 C ILE A 106 24.704 5.737 44.818 1.00 0.00 C ATOM 1528 O ILE A 106 24.786 4.677 44.225 1.00 0.00 O ATOM 1529 CB ILE A 106 23.430 7.638 43.948 1.00 0.00 C ATOM 1530 CG1 ILE A 106 22.073 8.351 43.917 1.00 0.00 C ATOM 1531 CG2 ILE A 106 23.771 7.125 42.553 1.00 0.00 C ATOM 1532 CD1 ILE A 106 21.169 7.686 42.877 1.00 0.00 C ATOM 0 H ILE A 106 23.054 7.947 46.346 1.00 0.00 H new ATOM 0 HA ILE A 106 22.567 5.794 44.640 1.00 0.00 H new ATOM 0 HB ILE A 106 24.190 8.345 44.279 1.00 0.00 H new ATOM 0 HG12 ILE A 106 21.606 8.308 44.901 1.00 0.00 H new ATOM 0 HG13 ILE A 106 22.210 9.405 43.675 1.00 0.00 H new ATOM 0 HG21 ILE A 106 23.808 7.962 41.856 1.00 0.00 H new ATOM 0 HG22 ILE A 106 24.741 6.629 42.575 1.00 0.00 H new ATOM 0 HG23 ILE A 106 23.008 6.417 42.229 1.00 0.00 H new ATOM 0 HD11 ILE A 106 20.205 8.193 42.856 1.00 0.00 H new ATOM 0 HD12 ILE A 106 21.636 7.752 41.894 1.00 0.00 H new ATOM 0 HD13 ILE A 106 21.022 6.638 43.139 1.00 0.00 H new ATOM 1544 N ALA A 107 25.744 6.326 45.393 1.00 0.00 N ATOM 1545 CA ALA A 107 27.065 5.715 45.350 1.00 0.00 C ATOM 1546 C ALA A 107 27.052 4.346 46.022 1.00 0.00 C ATOM 1547 O ALA A 107 27.597 3.379 45.492 1.00 0.00 O ATOM 1548 CB ALA A 107 28.067 6.621 46.052 1.00 0.00 C ATOM 0 H ALA A 107 25.700 7.216 45.889 1.00 0.00 H new ATOM 0 HA ALA A 107 27.353 5.584 44.307 1.00 0.00 H new ATOM 0 HB1 ALA A 107 29.056 6.164 46.020 1.00 0.00 H new ATOM 0 HB2 ALA A 107 28.098 7.588 45.549 1.00 0.00 H new ATOM 0 HB3 ALA A 107 27.766 6.761 47.090 1.00 0.00 H new ATOM 1554 N LEU A 108 26.430 4.272 47.192 1.00 0.00 N ATOM 1555 CA LEU A 108 26.355 3.016 47.929 1.00 0.00 C ATOM 1556 C LEU A 108 25.648 1.948 47.101 1.00 0.00 C ATOM 1557 O LEU A 108 26.079 0.794 47.060 1.00 0.00 O ATOM 1558 CB LEU A 108 25.597 3.228 49.240 1.00 0.00 C ATOM 1559 CG LEU A 108 25.538 1.915 50.026 1.00 0.00 C ATOM 1560 CD1 LEU A 108 26.533 1.969 51.187 1.00 0.00 C ATOM 1561 CD2 LEU A 108 24.124 1.715 50.577 1.00 0.00 C ATOM 0 H LEU A 108 25.973 5.061 47.649 1.00 0.00 H new ATOM 0 HA LEU A 108 27.370 2.681 48.143 1.00 0.00 H new ATOM 0 HB2 LEU A 108 26.090 3.996 49.835 1.00 0.00 H new ATOM 0 HB3 LEU A 108 24.588 3.584 49.033 1.00 0.00 H new ATOM 0 HG LEU A 108 25.794 1.085 49.367 1.00 0.00 H new ATOM 0 HD11 LEU A 108 26.491 1.034 51.746 1.00 0.00 H new ATOM 0 HD12 LEU A 108 27.540 2.113 50.796 1.00 0.00 H new ATOM 0 HD13 LEU A 108 26.278 2.798 51.847 1.00 0.00 H new ATOM 0 HD21 LEU A 108 24.080 0.781 51.137 1.00 0.00 H new ATOM 0 HD22 LEU A 108 23.870 2.545 51.236 1.00 0.00 H new ATOM 0 HD23 LEU A 108 23.414 1.677 49.751 1.00 0.00 H new ATOM 1573 N SER A 109 24.556 2.337 46.456 1.00 0.00 N ATOM 1574 CA SER A 109 23.785 1.402 45.641 1.00 0.00 C ATOM 1575 C SER A 109 24.372 1.275 44.244 1.00 0.00 C ATOM 1576 O SER A 109 24.096 0.314 43.525 1.00 0.00 O ATOM 1577 CB SER A 109 22.346 1.890 45.532 1.00 0.00 C ATOM 1578 OG SER A 109 21.461 0.787 45.669 1.00 0.00 O ATOM 0 H SER A 109 24.184 3.287 46.479 1.00 0.00 H new ATOM 0 HA SER A 109 23.819 0.425 46.123 1.00 0.00 H new ATOM 0 HB2 SER A 109 22.143 2.632 46.305 1.00 0.00 H new ATOM 0 HB3 SER A 109 22.188 2.379 44.571 1.00 0.00 H new ATOM 0 HG SER A 109 20.535 1.100 45.601 1.00 0.00 H new ATOM 1584 N LEU A 110 25.171 2.254 43.865 1.00 0.00 N ATOM 1585 CA LEU A 110 25.786 2.259 42.547 1.00 0.00 C ATOM 1586 C LEU A 110 27.100 1.489 42.602 1.00 0.00 C ATOM 1587 O LEU A 110 27.646 1.088 41.576 1.00 0.00 O ATOM 1588 CB LEU A 110 26.006 3.714 42.084 1.00 0.00 C ATOM 1589 CG LEU A 110 26.595 3.763 40.664 1.00 0.00 C ATOM 1590 CD1 LEU A 110 28.099 3.479 40.710 1.00 0.00 C ATOM 1591 CD2 LEU A 110 25.900 2.733 39.767 1.00 0.00 C ATOM 0 H LEU A 110 25.411 3.056 44.448 1.00 0.00 H new ATOM 0 HA LEU A 110 25.132 1.770 41.825 1.00 0.00 H new ATOM 0 HB2 LEU A 110 25.059 4.253 42.106 1.00 0.00 H new ATOM 0 HB3 LEU A 110 26.677 4.221 42.777 1.00 0.00 H new ATOM 0 HG LEU A 110 26.432 4.759 40.252 1.00 0.00 H new ATOM 0 HD11 LEU A 110 28.507 3.516 39.700 1.00 0.00 H new ATOM 0 HD12 LEU A 110 28.592 4.229 41.328 1.00 0.00 H new ATOM 0 HD13 LEU A 110 28.270 2.490 41.134 1.00 0.00 H new ATOM 0 HD21 LEU A 110 26.326 2.777 38.765 1.00 0.00 H new ATOM 0 HD22 LEU A 110 26.046 1.734 40.179 1.00 0.00 H new ATOM 0 HD23 LEU A 110 24.834 2.953 39.718 1.00 0.00 H new