USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 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= -0.306 K(o=-0.31,f=-2.2!) USER MOD Single : A 32 THR OG1 : rot -72:sc= -2.81! USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 111:sc= 1.2 USER MOD Single : A 41 HIS : no HD1:sc= -0.961 X(o=-0.96,f=-1.4) USER MOD Single : A 45 LYS NZ :NH3+ -178:sc= -1.32 (180deg=-1.33) USER MOD Single : A 47 SER OG : rot -3:sc= -0.829 USER MOD Single : A 48 ASN : amide:sc= -1.32! K(o=-1.3!,f=-0.36) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.947 K(o=-0.95,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.952 USER MOD Single : A 103 GLN : amide:sc= -1.28! K(o=-1.3!,f=0) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.641 17.310 1.690 1.00 0.00 N ATOM 344 CA GLN A 27 -8.581 17.474 2.678 1.00 0.00 C ATOM 345 C GLN A 27 -7.403 16.584 2.313 1.00 0.00 C ATOM 346 O GLN A 27 -6.299 17.072 2.064 1.00 0.00 O ATOM 347 CB GLN A 27 -9.089 17.119 4.075 1.00 0.00 C ATOM 348 CG GLN A 27 -9.537 18.393 4.793 1.00 0.00 C ATOM 349 CD GLN A 27 -8.324 19.242 5.149 1.00 0.00 C ATOM 350 OE1 GLN A 27 -7.195 18.750 5.135 1.00 0.00 O ATOM 351 NE2 GLN A 27 -8.488 20.496 5.471 1.00 0.00 N ATOM 0 HA GLN A 27 -8.262 18.516 2.682 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.920 16.417 4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.302 16.625 4.645 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.215 18.961 4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.090 18.136 5.697 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.424 20.902 5.482 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.680 21.071 5.712 1.00 0.00 H new ATOM 360 N LEU A 28 -7.641 15.274 2.256 1.00 0.00 N ATOM 361 CA LEU A 28 -6.579 14.353 1.892 1.00 0.00 C ATOM 362 C LEU A 28 -5.831 14.899 0.681 1.00 0.00 C ATOM 363 O LEU A 28 -4.606 14.984 0.680 1.00 0.00 O ATOM 364 CB LEU A 28 -7.162 12.980 1.553 1.00 0.00 C ATOM 365 CG LEU A 28 -6.023 12.022 1.190 1.00 0.00 C ATOM 366 CD1 LEU A 28 -5.337 11.524 2.464 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.572 10.826 0.412 1.00 0.00 C ATOM 0 H LEU A 28 -8.542 14.839 2.454 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.895 14.249 2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.723 12.591 2.402 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.861 13.064 0.721 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.301 12.555 0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.528 10.843 2.199 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.931 12.373 3.014 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.062 11.001 3.087 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.755 10.151 0.158 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.302 10.298 1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.051 11.176 -0.503 1.00 0.00 H new ATOM 379 N ARG A 29 -6.588 15.278 -0.344 1.00 0.00 N ATOM 380 CA ARG A 29 -5.999 15.828 -1.558 1.00 0.00 C ATOM 381 C ARG A 29 -5.279 17.136 -1.247 1.00 0.00 C ATOM 382 O ARG A 29 -4.418 17.579 -2.000 1.00 0.00 O ATOM 383 CB ARG A 29 -7.089 16.075 -2.604 1.00 0.00 C ATOM 384 CG ARG A 29 -6.462 16.655 -3.873 1.00 0.00 C ATOM 385 CD ARG A 29 -6.703 18.164 -3.919 1.00 0.00 C ATOM 386 NE ARG A 29 -5.642 18.822 -4.673 1.00 0.00 N ATOM 387 CZ ARG A 29 -5.650 20.138 -4.868 1.00 0.00 C ATOM 388 NH1 ARG A 29 -6.617 20.867 -4.380 1.00 0.00 N ATOM 389 NH2 ARG A 29 -4.687 20.701 -5.547 1.00 0.00 N ATOM 0 H ARG A 29 -7.606 15.214 -0.358 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.279 15.111 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.604 15.142 -2.834 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.837 16.763 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -5.392 16.446 -3.891 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.894 16.180 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.669 18.371 -4.380 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.741 18.564 -2.906 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.880 18.263 -5.058 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.368 20.428 -3.848 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.621 21.876 -4.531 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.930 20.132 -5.927 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.691 21.710 -5.698 1.00 0.00 H new ATOM 403 N GLU A 30 -5.645 17.749 -0.130 1.00 0.00 N ATOM 404 CA GLU A 30 -5.031 19.007 0.278 1.00 0.00 C ATOM 405 C GLU A 30 -3.737 18.738 1.030 1.00 0.00 C ATOM 406 O GLU A 30 -2.861 19.600 1.120 1.00 0.00 O ATOM 407 CB GLU A 30 -5.989 19.788 1.179 1.00 0.00 C ATOM 408 CG GLU A 30 -5.636 21.276 1.133 1.00 0.00 C ATOM 409 CD GLU A 30 -6.450 21.973 0.048 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.526 21.489 -0.263 1.00 0.00 O ATOM 411 OE2 GLU A 30 -5.986 22.982 -0.457 1.00 0.00 O ATOM 0 H GLU A 30 -6.360 17.399 0.508 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.813 19.594 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.017 19.637 0.851 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.924 19.420 2.203 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.836 21.736 2.101 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.571 21.399 0.936 1.00 0.00 H new ATOM 418 N ILE A 31 -3.629 17.534 1.570 1.00 0.00 N ATOM 419 CA ILE A 31 -2.446 17.141 2.321 1.00 0.00 C ATOM 420 C ILE A 31 -1.439 16.460 1.417 1.00 0.00 C ATOM 421 O ILE A 31 -0.263 16.824 1.367 1.00 0.00 O ATOM 422 CB ILE A 31 -2.848 16.172 3.427 1.00 0.00 C ATOM 423 CG1 ILE A 31 -3.864 16.854 4.337 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.612 15.780 4.231 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.841 15.818 4.897 1.00 0.00 C ATOM 0 H ILE A 31 -4.346 16.812 1.502 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.993 18.037 2.746 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.291 15.275 2.994 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.351 17.361 5.154 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.409 17.617 3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.897 15.087 5.022 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.887 15.301 3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.167 16.672 4.673 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.564 16.313 5.546 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.366 15.331 4.075 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.291 15.071 5.470 1.00 0.00 H new ATOM 437 N THR A 32 -1.925 15.458 0.725 1.00 0.00 N ATOM 438 CA THR A 32 -1.107 14.672 -0.179 1.00 0.00 C ATOM 439 C THR A 32 -0.948 15.364 -1.529 1.00 0.00 C ATOM 440 O THR A 32 0.113 15.293 -2.149 1.00 0.00 O ATOM 441 CB THR A 32 -1.779 13.319 -0.379 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.860 13.473 -1.288 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.314 12.820 0.963 1.00 0.00 C ATOM 0 H THR A 32 -2.900 15.161 0.770 1.00 0.00 H new ATOM 0 HA THR A 32 -0.114 14.553 0.254 1.00 0.00 H new ATOM 0 HB THR A 32 -1.061 12.601 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.589 13.961 -0.850 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.796 11.852 0.825 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.489 12.718 1.668 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.039 13.534 1.354 1.00 0.00 H new ATOM 451 N GLY A 33 -2.006 16.024 -1.986 1.00 0.00 N ATOM 452 CA GLY A 33 -1.951 16.709 -3.277 1.00 0.00 C ATOM 453 C GLY A 33 -2.128 15.711 -4.412 1.00 0.00 C ATOM 454 O GLY A 33 -1.504 15.832 -5.466 1.00 0.00 O ATOM 0 H GLY A 33 -2.897 16.101 -1.495 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.731 17.469 -3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.996 17.225 -3.382 1.00 0.00 H new ATOM 458 N ILE A 34 -2.966 14.713 -4.174 1.00 0.00 N ATOM 459 CA ILE A 34 -3.206 13.674 -5.165 1.00 0.00 C ATOM 460 C ILE A 34 -4.488 13.943 -5.947 1.00 0.00 C ATOM 461 O ILE A 34 -5.491 14.387 -5.387 1.00 0.00 O ATOM 462 CB ILE A 34 -3.293 12.320 -4.462 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.097 12.184 -3.498 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.286 11.201 -5.508 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.044 11.239 -4.058 1.00 0.00 C ATOM 0 H ILE A 34 -3.490 14.600 -3.306 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.379 13.670 -5.875 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.218 12.246 -3.890 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.654 13.164 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.444 11.815 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.348 10.235 -5.007 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.141 11.320 -6.174 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.364 11.251 -6.088 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.213 11.163 -3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.483 10.253 -4.208 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.680 11.623 -5.011 1.00 0.00 H new ATOM 477 N GLN A 35 -4.442 13.670 -7.248 1.00 0.00 N ATOM 478 CA GLN A 35 -5.596 13.881 -8.113 1.00 0.00 C ATOM 479 C GLN A 35 -6.142 12.544 -8.603 1.00 0.00 C ATOM 480 O GLN A 35 -6.819 12.475 -9.629 1.00 0.00 O ATOM 481 CB GLN A 35 -5.198 14.737 -9.315 1.00 0.00 C ATOM 482 CG GLN A 35 -4.867 16.154 -8.845 1.00 0.00 C ATOM 483 CD GLN A 35 -4.603 17.050 -10.049 1.00 0.00 C ATOM 484 OE1 GLN A 35 -3.449 17.316 -10.385 1.00 0.00 O ATOM 485 NE2 GLN A 35 -5.611 17.533 -10.720 1.00 0.00 N ATOM 0 H GLN A 35 -3.619 13.303 -7.725 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.369 14.394 -7.541 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.336 14.299 -9.818 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.011 14.764 -10.041 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -5.693 16.554 -8.257 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -3.992 16.136 -8.195 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.565 17.310 -10.438 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -5.445 18.134 -11.527 1.00 0.00 H new ATOM 494 N ASP A 36 -5.844 11.488 -7.859 1.00 0.00 N ATOM 495 CA ASP A 36 -6.305 10.153 -8.214 1.00 0.00 C ATOM 496 C ASP A 36 -7.353 9.680 -7.212 1.00 0.00 C ATOM 497 O ASP A 36 -7.070 8.840 -6.357 1.00 0.00 O ATOM 498 CB ASP A 36 -5.126 9.176 -8.225 1.00 0.00 C ATOM 499 CG ASP A 36 -5.411 8.021 -9.179 1.00 0.00 C ATOM 500 OD1 ASP A 36 -6.376 7.311 -8.946 1.00 0.00 O ATOM 501 OD2 ASP A 36 -4.660 7.862 -10.127 1.00 0.00 O ATOM 0 H ASP A 36 -5.286 11.530 -7.006 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.750 10.188 -9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.217 9.694 -8.530 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.952 8.793 -7.220 1.00 0.00 H new ATOM 506 N PRO A 37 -8.545 10.209 -7.295 1.00 0.00 N ATOM 507 CA PRO A 37 -9.650 9.848 -6.370 1.00 0.00 C ATOM 508 C PRO A 37 -9.622 8.380 -5.980 1.00 0.00 C ATOM 509 O PRO A 37 -10.121 7.987 -4.926 1.00 0.00 O ATOM 510 CB PRO A 37 -10.889 10.177 -7.186 1.00 0.00 C ATOM 511 CG PRO A 37 -10.492 11.323 -8.058 1.00 0.00 C ATOM 512 CD PRO A 37 -8.981 11.210 -8.284 1.00 0.00 C ATOM 0 HA PRO A 37 -9.594 10.381 -5.421 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.207 9.321 -7.781 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.726 10.445 -6.541 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.028 11.290 -9.007 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.741 12.273 -7.585 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.753 10.892 -9.301 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.482 12.167 -8.130 1.00 0.00 H new ATOM 520 N SER A 38 -9.038 7.580 -6.849 1.00 0.00 N ATOM 521 CA SER A 38 -8.939 6.143 -6.619 1.00 0.00 C ATOM 522 C SER A 38 -7.984 5.829 -5.468 1.00 0.00 C ATOM 523 O SER A 38 -8.348 5.122 -4.524 1.00 0.00 O ATOM 524 CB SER A 38 -8.448 5.453 -7.890 1.00 0.00 C ATOM 525 OG SER A 38 -8.619 6.332 -8.994 1.00 0.00 O ATOM 0 H SER A 38 -8.622 7.897 -7.725 1.00 0.00 H new ATOM 0 HA SER A 38 -9.929 5.773 -6.352 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.398 5.179 -7.787 1.00 0.00 H new ATOM 0 HB3 SER A 38 -9.004 4.530 -8.055 1.00 0.00 H new ATOM 0 HG SER A 38 -7.742 6.632 -9.313 1.00 0.00 H new ATOM 531 N PHE A 39 -6.763 6.354 -5.540 1.00 0.00 N ATOM 532 CA PHE A 39 -5.791 6.103 -4.492 1.00 0.00 C ATOM 533 C PHE A 39 -6.166 6.897 -3.243 1.00 0.00 C ATOM 534 O PHE A 39 -5.822 6.519 -2.118 1.00 0.00 O ATOM 535 CB PHE A 39 -4.385 6.459 -5.011 1.00 0.00 C ATOM 536 CG PHE A 39 -3.652 7.365 -4.051 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.181 8.614 -3.725 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.433 6.957 -3.494 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.498 9.453 -2.848 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.749 7.804 -2.613 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.288 9.056 -2.293 1.00 0.00 C ATOM 0 H PHE A 39 -6.432 6.946 -6.302 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.788 5.048 -4.217 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.810 5.545 -5.161 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.468 6.947 -5.982 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.121 8.930 -4.153 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.021 5.990 -3.744 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.912 10.419 -2.598 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.809 7.493 -2.182 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.763 9.713 -1.615 1.00 0.00 H new ATOM 551 N LEU A 40 -6.899 7.990 -3.449 1.00 0.00 N ATOM 552 CA LEU A 40 -7.333 8.822 -2.338 1.00 0.00 C ATOM 553 C LEU A 40 -8.376 8.078 -1.520 1.00 0.00 C ATOM 554 O LEU A 40 -8.254 7.949 -0.299 1.00 0.00 O ATOM 555 CB LEU A 40 -7.921 10.148 -2.854 1.00 0.00 C ATOM 556 CG LEU A 40 -6.789 11.123 -3.207 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.730 11.353 -4.718 1.00 0.00 C ATOM 558 CD2 LEU A 40 -7.009 12.464 -2.503 1.00 0.00 C ATOM 0 H LEU A 40 -7.200 8.315 -4.368 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.471 9.046 -1.710 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.540 9.963 -3.732 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.568 10.588 -2.095 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.848 10.686 -2.874 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.922 12.047 -4.949 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.550 10.404 -5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.677 11.772 -5.059 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -6.200 13.147 -2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.960 12.891 -2.822 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.024 12.310 -1.424 1.00 0.00 H new ATOM 570 N HIS A 41 -9.395 7.573 -2.203 1.00 0.00 N ATOM 571 CA HIS A 41 -10.442 6.829 -1.529 1.00 0.00 C ATOM 572 C HIS A 41 -9.900 5.491 -1.047 1.00 0.00 C ATOM 573 O HIS A 41 -10.408 4.922 -0.083 1.00 0.00 O ATOM 574 CB HIS A 41 -11.625 6.596 -2.471 1.00 0.00 C ATOM 575 CG HIS A 41 -12.912 6.806 -1.717 1.00 0.00 C ATOM 576 ND1 HIS A 41 -12.961 6.817 -0.332 1.00 0.00 N ATOM 577 CD2 HIS A 41 -14.201 7.018 -2.139 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.240 7.026 0.027 1.00 0.00 C ATOM 579 NE2 HIS A 41 -15.038 7.155 -1.035 1.00 0.00 N ATOM 0 H HIS A 41 -9.516 7.665 -3.212 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.784 7.410 -0.673 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.571 7.280 -3.318 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.588 5.585 -2.876 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -14.518 7.071 -3.170 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.580 7.083 1.050 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -16.045 7.319 -1.037 1.00 0.00 H new ATOM 587 N GLU A 42 -8.849 5.000 -1.706 1.00 0.00 N ATOM 588 CA GLU A 42 -8.256 3.733 -1.303 1.00 0.00 C ATOM 589 C GLU A 42 -7.591 3.906 0.050 1.00 0.00 C ATOM 590 O GLU A 42 -7.660 3.031 0.912 1.00 0.00 O ATOM 591 CB GLU A 42 -7.223 3.274 -2.332 1.00 0.00 C ATOM 592 CG GLU A 42 -6.585 1.966 -1.863 1.00 0.00 C ATOM 593 CD GLU A 42 -5.655 1.422 -2.942 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.806 1.823 -4.084 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.804 0.612 -2.610 1.00 0.00 O ATOM 0 H GLU A 42 -8.402 5.452 -2.504 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.038 2.976 -1.238 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.699 3.132 -3.302 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.457 4.039 -2.461 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.027 2.134 -0.942 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.361 1.234 -1.637 1.00 0.00 H new ATOM 602 N ALA A 43 -6.955 5.057 0.228 1.00 0.00 N ATOM 603 CA ALA A 43 -6.286 5.359 1.484 1.00 0.00 C ATOM 604 C ALA A 43 -7.305 5.561 2.593 1.00 0.00 C ATOM 605 O ALA A 43 -7.248 4.897 3.627 1.00 0.00 O ATOM 606 CB ALA A 43 -5.455 6.627 1.335 1.00 0.00 C ATOM 0 H ALA A 43 -6.889 5.791 -0.477 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.639 4.520 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.956 6.848 2.279 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.708 6.483 0.555 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.106 7.459 1.065 1.00 0.00 H new ATOM 612 N LEU A 44 -8.237 6.485 2.376 1.00 0.00 N ATOM 613 CA LEU A 44 -9.254 6.758 3.379 1.00 0.00 C ATOM 614 C LEU A 44 -9.969 5.468 3.771 1.00 0.00 C ATOM 615 O LEU A 44 -10.305 5.268 4.938 1.00 0.00 O ATOM 616 CB LEU A 44 -10.260 7.786 2.854 1.00 0.00 C ATOM 617 CG LEU A 44 -9.798 9.194 3.250 1.00 0.00 C ATOM 618 CD1 LEU A 44 -8.575 9.581 2.421 1.00 0.00 C ATOM 619 CD2 LEU A 44 -10.925 10.193 2.992 1.00 0.00 C ATOM 0 H LEU A 44 -8.307 7.048 1.528 1.00 0.00 H new ATOM 0 HA LEU A 44 -8.768 7.170 4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.344 7.710 1.770 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.250 7.586 3.265 1.00 0.00 H new ATOM 0 HG LEU A 44 -9.538 9.206 4.309 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -8.247 10.582 2.702 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -7.770 8.870 2.606 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -8.834 9.568 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -10.596 11.193 3.274 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -11.186 10.181 1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -11.798 9.918 3.584 1.00 0.00 H new ATOM 631 N LYS A 45 -10.181 4.585 2.797 1.00 0.00 N ATOM 632 CA LYS A 45 -10.836 3.312 3.079 1.00 0.00 C ATOM 633 C LYS A 45 -9.958 2.476 4.001 1.00 0.00 C ATOM 634 O LYS A 45 -10.398 2.032 5.060 1.00 0.00 O ATOM 635 CB LYS A 45 -11.091 2.540 1.781 1.00 0.00 C ATOM 636 CG LYS A 45 -12.591 2.528 1.476 1.00 0.00 C ATOM 637 CD LYS A 45 -13.027 3.918 1.009 1.00 0.00 C ATOM 638 CE LYS A 45 -14.523 3.905 0.689 1.00 0.00 C ATOM 639 NZ LYS A 45 -15.091 2.569 1.027 1.00 0.00 N ATOM 0 H LYS A 45 -9.914 4.724 1.823 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.792 3.513 3.563 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.546 3.003 0.958 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.721 1.519 1.875 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.811 1.788 0.706 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.152 2.239 2.365 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.817 4.656 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.458 4.211 0.127 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.034 4.683 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.682 4.123 -0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.101 2.548 0.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.587 1.832 0.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.982 2.393 2.046 1.00 0.00 H new ATOM 653 N ALA A 46 -8.709 2.276 3.592 1.00 0.00 N ATOM 654 CA ALA A 46 -7.770 1.503 4.395 1.00 0.00 C ATOM 655 C ALA A 46 -7.655 2.116 5.784 1.00 0.00 C ATOM 656 O ALA A 46 -7.319 1.435 6.754 1.00 0.00 O ATOM 657 CB ALA A 46 -6.395 1.485 3.721 1.00 0.00 C ATOM 0 H ALA A 46 -8.327 2.635 2.717 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.136 0.480 4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.700 0.905 4.328 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.480 1.032 2.733 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.025 2.506 3.621 1.00 0.00 H new ATOM 663 N SER A 47 -7.948 3.409 5.867 1.00 0.00 N ATOM 664 CA SER A 47 -7.889 4.122 7.136 1.00 0.00 C ATOM 665 C SER A 47 -9.250 4.086 7.823 1.00 0.00 C ATOM 666 O SER A 47 -9.389 4.506 8.972 1.00 0.00 O ATOM 667 CB SER A 47 -7.477 5.572 6.898 1.00 0.00 C ATOM 668 OG SER A 47 -8.529 6.254 6.233 1.00 0.00 O ATOM 0 H SER A 47 -8.228 3.983 5.072 1.00 0.00 H new ATOM 0 HA SER A 47 -7.153 3.636 7.776 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.254 6.060 7.847 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.567 5.610 6.299 1.00 0.00 H new ATOM 0 HG SER A 47 -9.252 5.624 6.033 1.00 0.00 H new ATOM 674 N ASN A 48 -10.249 3.579 7.107 1.00 0.00 N ATOM 675 CA ASN A 48 -11.601 3.485 7.648 1.00 0.00 C ATOM 676 C ASN A 48 -12.189 4.875 7.884 1.00 0.00 C ATOM 677 O ASN A 48 -12.886 5.107 8.871 1.00 0.00 O ATOM 678 CB ASN A 48 -11.586 2.696 8.958 1.00 0.00 C ATOM 679 CG ASN A 48 -12.007 1.253 8.703 1.00 0.00 C ATOM 680 OD1 ASN A 48 -11.484 0.333 9.333 1.00 0.00 O ATOM 681 ND2 ASN A 48 -12.924 0.997 7.811 1.00 0.00 N ATOM 0 H ASN A 48 -10.149 3.228 6.154 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.226 2.965 6.922 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.588 2.720 9.395 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.261 3.158 9.678 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.209 0.034 7.634 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.356 1.760 7.290 1.00 0.00 H new ATOM 688 N GLY A 49 -11.911 5.793 6.965 1.00 0.00 N ATOM 689 CA GLY A 49 -12.425 7.154 7.075 1.00 0.00 C ATOM 690 C GLY A 49 -11.435 8.066 7.791 1.00 0.00 C ATOM 691 O GLY A 49 -11.461 9.284 7.610 1.00 0.00 O ATOM 0 H GLY A 49 -11.336 5.622 6.140 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.631 7.548 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.371 7.145 7.617 1.00 0.00 H new ATOM 695 N ASP A 50 -10.558 7.478 8.596 1.00 0.00 N ATOM 696 CA ASP A 50 -9.565 8.265 9.317 1.00 0.00 C ATOM 697 C ASP A 50 -8.622 8.935 8.325 1.00 0.00 C ATOM 698 O ASP A 50 -7.635 8.340 7.892 1.00 0.00 O ATOM 699 CB ASP A 50 -8.769 7.369 10.267 1.00 0.00 C ATOM 700 CG ASP A 50 -7.669 8.180 10.942 1.00 0.00 C ATOM 701 OD1 ASP A 50 -7.142 9.074 10.299 1.00 0.00 O ATOM 702 OD2 ASP A 50 -7.372 7.898 12.090 1.00 0.00 O ATOM 0 H ASP A 50 -10.513 6.473 8.765 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.076 9.030 9.902 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.432 6.942 11.019 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.333 6.536 9.716 1.00 0.00 H new ATOM 707 N ILE A 51 -8.942 10.170 7.952 1.00 0.00 N ATOM 708 CA ILE A 51 -8.125 10.899 6.990 1.00 0.00 C ATOM 709 C ILE A 51 -6.651 10.872 7.387 1.00 0.00 C ATOM 710 O ILE A 51 -5.807 10.410 6.619 1.00 0.00 O ATOM 711 CB ILE A 51 -8.637 12.344 6.856 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.662 12.730 5.379 1.00 0.00 C ATOM 713 CG2 ILE A 51 -7.737 13.327 7.615 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.401 14.056 5.212 1.00 0.00 C ATOM 0 H ILE A 51 -9.753 10.683 8.298 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.209 10.409 6.020 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.638 12.394 7.283 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.645 12.818 4.998 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.154 11.951 4.797 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.126 14.339 7.501 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.720 13.062 8.672 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.725 13.279 7.212 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.419 14.332 4.158 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.423 13.952 5.577 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -8.889 14.832 5.781 1.00 0.00 H new ATOM 726 N THR A 52 -6.341 11.361 8.582 1.00 0.00 N ATOM 727 CA THR A 52 -4.962 11.375 9.045 1.00 0.00 C ATOM 728 C THR A 52 -4.275 10.069 8.691 1.00 0.00 C ATOM 729 O THR A 52 -3.220 10.060 8.068 1.00 0.00 O ATOM 730 CB THR A 52 -4.899 11.573 10.554 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.359 12.876 10.884 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.450 11.403 11.008 1.00 0.00 C ATOM 0 H THR A 52 -7.018 11.748 9.240 1.00 0.00 H new ATOM 0 HA THR A 52 -4.454 12.204 8.553 1.00 0.00 H new ATOM 0 HB THR A 52 -5.532 10.840 11.054 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.319 13.001 11.855 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.388 11.542 12.087 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.103 10.402 10.751 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.824 12.143 10.510 1.00 0.00 H new ATOM 740 N GLN A 53 -4.879 8.958 9.086 1.00 0.00 N ATOM 741 CA GLN A 53 -4.292 7.670 8.778 1.00 0.00 C ATOM 742 C GLN A 53 -4.113 7.549 7.274 1.00 0.00 C ATOM 743 O GLN A 53 -3.011 7.302 6.799 1.00 0.00 O ATOM 744 CB GLN A 53 -5.177 6.535 9.287 1.00 0.00 C ATOM 745 CG GLN A 53 -4.584 5.956 10.574 1.00 0.00 C ATOM 746 CD GLN A 53 -5.273 4.641 10.927 1.00 0.00 C ATOM 747 OE1 GLN A 53 -4.660 3.760 11.528 1.00 0.00 O ATOM 748 NE2 GLN A 53 -6.519 4.456 10.588 1.00 0.00 N ATOM 0 H GLN A 53 -5.755 8.924 9.608 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.324 7.596 9.273 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.186 6.903 9.473 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.257 5.756 8.529 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.514 5.792 10.448 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.703 6.668 11.391 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.026 5.187 10.090 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -6.986 3.580 10.821 1.00 0.00 H new ATOM 757 N ALA A 54 -5.192 7.759 6.523 1.00 0.00 N ATOM 758 CA ALA A 54 -5.107 7.683 5.075 1.00 0.00 C ATOM 759 C ALA A 54 -3.815 8.330 4.638 1.00 0.00 C ATOM 760 O ALA A 54 -2.961 7.702 4.015 1.00 0.00 O ATOM 761 CB ALA A 54 -6.296 8.408 4.442 1.00 0.00 C ATOM 0 H ALA A 54 -6.118 7.979 6.889 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.129 6.641 4.755 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.224 8.346 3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.224 7.941 4.771 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.288 9.454 4.747 1.00 0.00 H new ATOM 767 N VAL A 55 -3.665 9.578 5.018 1.00 0.00 N ATOM 768 CA VAL A 55 -2.460 10.313 4.719 1.00 0.00 C ATOM 769 C VAL A 55 -1.266 9.451 5.056 1.00 0.00 C ATOM 770 O VAL A 55 -0.475 9.104 4.197 1.00 0.00 O ATOM 771 CB VAL A 55 -2.429 11.588 5.557 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.225 12.436 5.168 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.718 12.371 5.324 1.00 0.00 C ATOM 0 H VAL A 55 -4.366 10.106 5.537 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.434 10.577 3.662 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.347 11.330 6.613 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.210 13.344 5.770 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.310 11.870 5.342 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.293 12.701 4.113 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.702 13.283 5.920 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.801 12.629 4.268 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.572 11.761 5.617 1.00 0.00 H new ATOM 783 N SER A 56 -1.172 9.088 6.315 1.00 0.00 N ATOM 784 CA SER A 56 -0.086 8.241 6.783 1.00 0.00 C ATOM 785 C SER A 56 0.182 7.110 5.794 1.00 0.00 C ATOM 786 O SER A 56 1.325 6.870 5.405 1.00 0.00 O ATOM 787 CB SER A 56 -0.440 7.661 8.150 1.00 0.00 C ATOM 788 OG SER A 56 0.744 7.209 8.793 1.00 0.00 O ATOM 0 H SER A 56 -1.834 9.365 7.040 1.00 0.00 H new ATOM 0 HA SER A 56 0.816 8.847 6.867 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.933 8.417 8.761 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.143 6.836 8.036 1.00 0.00 H new ATOM 0 HG SER A 56 0.518 6.838 9.671 1.00 0.00 H new ATOM 794 N LEU A 57 -0.875 6.414 5.398 1.00 0.00 N ATOM 795 CA LEU A 57 -0.739 5.303 4.461 1.00 0.00 C ATOM 796 C LEU A 57 -0.155 5.757 3.131 1.00 0.00 C ATOM 797 O LEU A 57 0.608 5.030 2.498 1.00 0.00 O ATOM 798 CB LEU A 57 -2.103 4.657 4.220 1.00 0.00 C ATOM 799 CG LEU A 57 -2.498 3.825 5.440 1.00 0.00 C ATOM 800 CD1 LEU A 57 -3.130 4.728 6.499 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.505 2.757 5.014 1.00 0.00 C ATOM 0 H LEU A 57 -1.830 6.596 5.707 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.055 4.579 4.904 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.853 5.426 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.066 4.025 3.333 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.611 3.349 5.858 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.410 4.130 7.367 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.413 5.492 6.800 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.018 5.206 6.086 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.791 2.160 5.880 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.390 3.237 4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.054 2.111 4.261 1.00 0.00 H new ATOM 813 N LEU A 58 -0.535 6.947 2.707 1.00 0.00 N ATOM 814 CA LEU A 58 -0.057 7.484 1.430 1.00 0.00 C ATOM 815 C LEU A 58 1.222 8.299 1.591 1.00 0.00 C ATOM 816 O LEU A 58 1.860 8.669 0.607 1.00 0.00 O ATOM 817 CB LEU A 58 -1.122 8.372 0.787 1.00 0.00 C ATOM 818 CG LEU A 58 -2.498 7.709 0.891 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.591 8.743 0.590 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.592 6.560 -0.120 1.00 0.00 C ATOM 0 H LEU A 58 -1.168 7.563 3.217 1.00 0.00 H new ATOM 0 HA LEU A 58 0.154 6.626 0.792 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.141 9.344 1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.874 8.550 -0.259 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.635 7.318 1.899 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.570 8.270 0.664 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.527 9.560 1.309 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.453 9.135 -0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.572 6.089 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.453 6.950 -1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.818 5.823 0.094 1.00 0.00 H new ATOM 832 N THR A 59 1.578 8.592 2.825 1.00 0.00 N ATOM 833 CA THR A 59 2.769 9.382 3.096 1.00 0.00 C ATOM 834 C THR A 59 3.875 8.505 3.680 1.00 0.00 C ATOM 835 O THR A 59 5.002 8.961 3.873 1.00 0.00 O ATOM 836 CB THR A 59 2.427 10.514 4.071 1.00 0.00 C ATOM 837 OG1 THR A 59 1.958 9.961 5.293 1.00 0.00 O ATOM 838 CG2 THR A 59 1.345 11.417 3.467 1.00 0.00 C ATOM 0 H THR A 59 1.064 8.298 3.656 1.00 0.00 H new ATOM 0 HA THR A 59 3.127 9.808 2.159 1.00 0.00 H new ATOM 0 HB THR A 59 3.322 11.107 4.258 1.00 0.00 H new ATOM 0 HG1 THR A 59 1.740 10.684 5.917 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.108 12.219 4.166 1.00 0.00 H new ATOM 0 HG22 THR A 59 1.709 11.846 2.533 1.00 0.00 H new ATOM 0 HG23 THR A 59 0.448 10.829 3.271 1.00 0.00 H new ATOM 1457 N ASP A 101 36.697 21.767 -8.882 1.00 0.00 N ATOM 1458 CA ASP A 101 35.586 22.661 -8.581 1.00 0.00 C ATOM 1459 C ASP A 101 36.094 23.998 -8.049 1.00 0.00 C ATOM 1460 O ASP A 101 35.846 25.043 -8.650 1.00 0.00 O ATOM 1461 CB ASP A 101 34.658 22.019 -7.550 1.00 0.00 C ATOM 1462 CG ASP A 101 33.458 22.925 -7.295 1.00 0.00 C ATOM 1463 OD1 ASP A 101 32.661 23.090 -8.204 1.00 0.00 O ATOM 1464 OD2 ASP A 101 33.356 23.443 -6.195 1.00 0.00 O ATOM 0 HA ASP A 101 35.034 22.839 -9.504 1.00 0.00 H new ATOM 0 HB2 ASP A 101 34.321 21.046 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 101 35.198 21.846 -6.619 1.00 0.00 H new ATOM 1469 N LEU A 102 36.808 23.966 -6.925 1.00 0.00 N ATOM 1470 CA LEU A 102 37.333 25.201 -6.351 1.00 0.00 C ATOM 1471 C LEU A 102 38.648 25.618 -6.996 1.00 0.00 C ATOM 1472 O LEU A 102 38.969 26.795 -6.993 1.00 0.00 O ATOM 1473 CB LEU A 102 37.504 25.115 -4.822 1.00 0.00 C ATOM 1474 CG LEU A 102 38.606 24.123 -4.419 1.00 0.00 C ATOM 1475 CD1 LEU A 102 38.449 22.818 -5.185 1.00 0.00 C ATOM 1476 CD2 LEU A 102 39.985 24.718 -4.719 1.00 0.00 C ATOM 0 H LEU A 102 37.032 23.118 -6.404 1.00 0.00 H new ATOM 0 HA LEU A 102 36.585 25.965 -6.564 1.00 0.00 H new ATOM 0 HB2 LEU A 102 37.744 26.103 -4.428 1.00 0.00 H new ATOM 0 HB3 LEU A 102 36.560 24.812 -4.368 1.00 0.00 H new ATOM 0 HG LEU A 102 38.517 23.927 -3.350 1.00 0.00 H new ATOM 0 HD11 LEU A 102 39.237 22.125 -4.889 1.00 0.00 H new ATOM 0 HD12 LEU A 102 37.477 22.379 -4.961 1.00 0.00 H new ATOM 0 HD13 LEU A 102 38.521 23.013 -6.255 1.00 0.00 H new ATOM 0 HD21 LEU A 102 40.759 24.007 -4.430 1.00 0.00 H new ATOM 0 HD22 LEU A 102 40.066 24.929 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 102 40.113 25.642 -4.156 1.00 0.00 H new ATOM 1488 N GLN A 103 39.411 24.686 -7.566 1.00 0.00 N ATOM 1489 CA GLN A 103 40.666 25.087 -8.197 1.00 0.00 C ATOM 1490 C GLN A 103 40.366 25.911 -9.424 1.00 0.00 C ATOM 1491 O GLN A 103 41.034 26.908 -9.713 1.00 0.00 O ATOM 1492 CB GLN A 103 41.498 23.866 -8.589 1.00 0.00 C ATOM 1493 CG GLN A 103 42.663 23.713 -7.612 1.00 0.00 C ATOM 1494 CD GLN A 103 43.664 22.697 -8.152 1.00 0.00 C ATOM 1495 OE1 GLN A 103 44.741 22.522 -7.582 1.00 0.00 O ATOM 1496 NE2 GLN A 103 43.371 22.013 -9.225 1.00 0.00 N ATOM 0 H GLN A 103 39.195 23.690 -7.605 1.00 0.00 H new ATOM 0 HA GLN A 103 41.241 25.677 -7.483 1.00 0.00 H new ATOM 0 HB2 GLN A 103 40.878 22.970 -8.576 1.00 0.00 H new ATOM 0 HB3 GLN A 103 41.874 23.979 -9.606 1.00 0.00 H new ATOM 0 HG2 GLN A 103 43.153 24.675 -7.463 1.00 0.00 H new ATOM 0 HG3 GLN A 103 42.293 23.390 -6.639 1.00 0.00 H new ATOM 0 HE21 GLN A 103 42.478 22.160 -9.695 1.00 0.00 H new ATOM 0 HE22 GLN A 103 44.035 21.332 -9.593 1.00 0.00 H new ATOM 1505 N ALA A 104 39.350 25.481 -10.134 1.00 0.00 N ATOM 1506 CA ALA A 104 38.935 26.155 -11.337 1.00 0.00 C ATOM 1507 C ALA A 104 38.100 27.383 -11.006 1.00 0.00 C ATOM 1508 O ALA A 104 38.387 28.479 -11.481 1.00 0.00 O ATOM 1509 CB ALA A 104 38.137 25.191 -12.208 1.00 0.00 C ATOM 0 H ALA A 104 38.793 24.661 -9.895 1.00 0.00 H new ATOM 0 HA ALA A 104 39.820 26.486 -11.881 1.00 0.00 H new ATOM 0 HB1 ALA A 104 37.822 25.700 -13.119 1.00 0.00 H new ATOM 0 HB2 ALA A 104 38.759 24.334 -12.467 1.00 0.00 H new ATOM 0 HB3 ALA A 104 37.258 24.849 -11.661 1.00 0.00 H new ATOM 1515 N ALA A 105 37.077 27.202 -10.182 1.00 0.00 N ATOM 1516 CA ALA A 105 36.235 28.324 -9.795 1.00 0.00 C ATOM 1517 C ALA A 105 37.100 29.415 -9.181 1.00 0.00 C ATOM 1518 O ALA A 105 36.989 30.593 -9.531 1.00 0.00 O ATOM 1519 CB ALA A 105 35.184 27.872 -8.780 1.00 0.00 C ATOM 0 H ALA A 105 36.813 26.305 -9.775 1.00 0.00 H new ATOM 0 HA ALA A 105 35.728 28.710 -10.679 1.00 0.00 H new ATOM 0 HB1 ALA A 105 34.561 28.721 -8.499 1.00 0.00 H new ATOM 0 HB2 ALA A 105 34.561 27.095 -9.223 1.00 0.00 H new ATOM 0 HB3 ALA A 105 35.680 27.477 -7.894 1.00 0.00 H new ATOM 1525 N ILE A 106 37.976 29.007 -8.270 1.00 0.00 N ATOM 1526 CA ILE A 106 38.868 29.947 -7.615 1.00 0.00 C ATOM 1527 C ILE A 106 39.774 30.619 -8.623 1.00 0.00 C ATOM 1528 O ILE A 106 39.793 31.832 -8.727 1.00 0.00 O ATOM 1529 CB ILE A 106 39.735 29.241 -6.598 1.00 0.00 C ATOM 1530 CG1 ILE A 106 38.864 28.694 -5.464 1.00 0.00 C ATOM 1531 CG2 ILE A 106 40.742 30.240 -6.035 1.00 0.00 C ATOM 1532 CD1 ILE A 106 38.614 29.796 -4.433 1.00 0.00 C ATOM 0 H ILE A 106 38.085 28.038 -7.972 1.00 0.00 H new ATOM 0 HA ILE A 106 38.247 30.693 -7.120 1.00 0.00 H new ATOM 0 HB ILE A 106 40.259 28.411 -7.072 1.00 0.00 H new ATOM 0 HG12 ILE A 106 37.916 28.332 -5.862 1.00 0.00 H new ATOM 0 HG13 ILE A 106 39.356 27.844 -4.991 1.00 0.00 H new ATOM 0 HG21 ILE A 106 41.375 29.743 -5.299 1.00 0.00 H new ATOM 0 HG22 ILE A 106 41.362 30.627 -6.844 1.00 0.00 H new ATOM 0 HG23 ILE A 106 40.210 31.064 -5.559 1.00 0.00 H new ATOM 0 HD11 ILE A 106 37.994 29.405 -3.626 1.00 0.00 H new ATOM 0 HD12 ILE A 106 39.566 30.137 -4.026 1.00 0.00 H new ATOM 0 HD13 ILE A 106 38.104 30.632 -4.911 1.00 0.00 H new ATOM 1544 N ALA A 107 40.537 29.816 -9.355 1.00 0.00 N ATOM 1545 CA ALA A 107 41.458 30.354 -10.346 1.00 0.00 C ATOM 1546 C ALA A 107 40.743 31.316 -11.288 1.00 0.00 C ATOM 1547 O ALA A 107 41.249 32.393 -11.596 1.00 0.00 O ATOM 1548 CB ALA A 107 42.064 29.206 -11.145 1.00 0.00 C ATOM 0 H ALA A 107 40.536 28.799 -9.282 1.00 0.00 H new ATOM 0 HA ALA A 107 42.245 30.904 -9.830 1.00 0.00 H new ATOM 0 HB1 ALA A 107 42.754 29.605 -11.888 1.00 0.00 H new ATOM 0 HB2 ALA A 107 42.602 28.538 -10.472 1.00 0.00 H new ATOM 0 HB3 ALA A 107 41.270 28.653 -11.647 1.00 0.00 H new ATOM 1554 N LEU A 108 39.565 30.915 -11.743 1.00 0.00 N ATOM 1555 CA LEU A 108 38.782 31.740 -12.652 1.00 0.00 C ATOM 1556 C LEU A 108 38.460 33.089 -12.015 1.00 0.00 C ATOM 1557 O LEU A 108 38.505 34.126 -12.677 1.00 0.00 O ATOM 1558 CB LEU A 108 37.484 31.009 -13.005 1.00 0.00 C ATOM 1559 CG LEU A 108 36.569 31.932 -13.811 1.00 0.00 C ATOM 1560 CD1 LEU A 108 37.248 32.297 -15.131 1.00 0.00 C ATOM 1561 CD2 LEU A 108 35.249 31.210 -14.098 1.00 0.00 C ATOM 0 H LEU A 108 39.131 30.025 -11.498 1.00 0.00 H new ATOM 0 HA LEU A 108 39.363 31.919 -13.557 1.00 0.00 H new ATOM 0 HB2 LEU A 108 37.707 30.111 -13.581 1.00 0.00 H new ATOM 0 HB3 LEU A 108 36.979 30.687 -12.095 1.00 0.00 H new ATOM 0 HG LEU A 108 36.373 32.841 -13.242 1.00 0.00 H new ATOM 0 HD11 LEU A 108 36.596 32.955 -15.706 1.00 0.00 H new ATOM 0 HD12 LEU A 108 38.190 32.807 -14.927 1.00 0.00 H new ATOM 0 HD13 LEU A 108 37.443 31.390 -15.703 1.00 0.00 H new ATOM 0 HD21 LEU A 108 34.594 31.865 -14.673 1.00 0.00 H new ATOM 0 HD22 LEU A 108 35.447 30.303 -14.669 1.00 0.00 H new ATOM 0 HD23 LEU A 108 34.766 30.948 -13.157 1.00 0.00 H new ATOM 1573 N SER A 109 38.124 33.063 -10.731 1.00 0.00 N ATOM 1574 CA SER A 109 37.782 34.288 -10.013 1.00 0.00 C ATOM 1575 C SER A 109 39.026 34.976 -9.462 1.00 0.00 C ATOM 1576 O SER A 109 38.993 36.151 -9.096 1.00 0.00 O ATOM 1577 CB SER A 109 36.850 33.947 -8.860 1.00 0.00 C ATOM 1578 OG SER A 109 35.805 34.908 -8.796 1.00 0.00 O ATOM 0 H SER A 109 38.081 32.214 -10.167 1.00 0.00 H new ATOM 0 HA SER A 109 37.295 34.969 -10.711 1.00 0.00 H new ATOM 0 HB2 SER A 109 36.433 32.949 -8.998 1.00 0.00 H new ATOM 0 HB3 SER A 109 37.405 33.934 -7.922 1.00 0.00 H new ATOM 0 HG SER A 109 35.203 34.688 -8.054 1.00 0.00 H new ATOM 1584 N LEU A 110 40.113 34.228 -9.397 1.00 0.00 N ATOM 1585 CA LEU A 110 41.370 34.749 -8.880 1.00 0.00 C ATOM 1586 C LEU A 110 42.182 35.355 -10.019 1.00 0.00 C ATOM 1587 O LEU A 110 43.119 36.121 -9.799 1.00 0.00 O ATOM 1588 CB LEU A 110 42.146 33.611 -8.192 1.00 0.00 C ATOM 1589 CG LEU A 110 43.656 33.776 -8.403 1.00 0.00 C ATOM 1590 CD1 LEU A 110 44.121 35.107 -7.811 1.00 0.00 C ATOM 1591 CD2 LEU A 110 44.386 32.631 -7.701 1.00 0.00 C ATOM 0 H LEU A 110 40.152 33.254 -9.697 1.00 0.00 H new ATOM 0 HA LEU A 110 41.176 35.532 -8.147 1.00 0.00 H new ATOM 0 HB2 LEU A 110 41.922 33.605 -7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 110 41.821 32.650 -8.591 1.00 0.00 H new ATOM 0 HG LEU A 110 43.876 33.761 -9.470 1.00 0.00 H new ATOM 0 HD11 LEU A 110 45.194 35.218 -7.964 1.00 0.00 H new ATOM 0 HD12 LEU A 110 43.597 35.927 -8.303 1.00 0.00 H new ATOM 0 HD13 LEU A 110 43.903 35.126 -6.743 1.00 0.00 H new ATOM 0 HD21 LEU A 110 45.461 32.741 -7.846 1.00 0.00 H new ATOM 0 HD22 LEU A 110 44.160 32.655 -6.635 1.00 0.00 H new ATOM 0 HD23 LEU A 110 44.059 31.680 -8.120 1.00 0.00 H new