USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 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 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -130:sc= -4.5! USER MOD Single : A 35 GLN : amide:sc= -0.0793 K(o=-0.079,f=-1.7!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS :FLIP no HE2:sc= -0.716 F(o=-1.4,f=-0.72) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 178:sc= -0.997 USER MOD Single : A 48 ASN :FLIP amide:sc= -5.61! C(o=-6.2!,f=-5.6!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= -1.45 F(o=-2.7!,f=-1.4) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 21:sc= 0.963 USER MOD Single : A 103 GLN : amide:sc= -0.0974 X(o=-0.097,f=0) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.666 17.335 1.576 1.00 0.00 N ATOM 344 CA GLN A 27 -8.631 17.458 2.597 1.00 0.00 C ATOM 345 C GLN A 27 -7.465 16.531 2.277 1.00 0.00 C ATOM 346 O GLN A 27 -6.323 16.973 2.158 1.00 0.00 O ATOM 347 CB GLN A 27 -9.196 17.105 3.977 1.00 0.00 C ATOM 348 CG GLN A 27 -9.901 18.320 4.586 1.00 0.00 C ATOM 349 CD GLN A 27 -9.922 18.198 6.106 1.00 0.00 C ATOM 350 OE1 GLN A 27 -9.035 18.718 6.784 1.00 0.00 O ATOM 351 NE2 GLN A 27 -10.888 17.539 6.686 1.00 0.00 N ATOM 0 HA GLN A 27 -8.281 18.490 2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.897 16.275 3.890 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.391 16.775 4.634 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.387 19.235 4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.919 18.390 4.204 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.622 17.109 6.123 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.909 17.454 7.702 1.00 0.00 H new ATOM 360 N LEU A 28 -7.760 15.243 2.139 1.00 0.00 N ATOM 361 CA LEU A 28 -6.724 14.267 1.836 1.00 0.00 C ATOM 362 C LEU A 28 -5.846 14.752 0.687 1.00 0.00 C ATOM 363 O LEU A 28 -4.626 14.840 0.818 1.00 0.00 O ATOM 364 CB LEU A 28 -7.352 12.930 1.452 1.00 0.00 C ATOM 365 CG LEU A 28 -6.245 11.890 1.299 1.00 0.00 C ATOM 366 CD1 LEU A 28 -5.550 11.692 2.644 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.846 10.564 0.842 1.00 0.00 C ATOM 0 H LEU A 28 -8.699 14.855 2.231 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.111 14.141 2.728 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.063 12.614 2.216 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.908 13.029 0.520 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.524 12.235 0.558 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.759 10.950 2.539 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.119 12.637 2.974 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.275 11.347 3.381 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.054 9.823 0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.568 10.217 1.582 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.347 10.702 -0.116 1.00 0.00 H new ATOM 379 N ARG A 29 -6.481 15.055 -0.440 1.00 0.00 N ATOM 380 CA ARG A 29 -5.755 15.520 -1.615 1.00 0.00 C ATOM 381 C ARG A 29 -5.037 16.836 -1.326 1.00 0.00 C ATOM 382 O ARG A 29 -4.028 17.149 -1.950 1.00 0.00 O ATOM 383 CB ARG A 29 -6.725 15.674 -2.800 1.00 0.00 C ATOM 384 CG ARG A 29 -7.184 17.129 -2.957 1.00 0.00 C ATOM 385 CD ARG A 29 -6.254 17.846 -3.939 1.00 0.00 C ATOM 386 NE ARG A 29 -6.386 19.292 -3.804 1.00 0.00 N ATOM 387 CZ ARG A 29 -6.331 20.092 -4.867 1.00 0.00 C ATOM 388 NH1 ARG A 29 -6.165 19.589 -6.061 1.00 0.00 N ATOM 389 NH2 ARG A 29 -6.445 21.383 -4.716 1.00 0.00 N ATOM 0 H ARG A 29 -7.491 14.987 -0.564 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.998 14.780 -1.875 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.238 15.343 -3.717 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.592 15.031 -2.649 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -8.211 17.162 -3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -7.171 17.633 -1.991 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.221 17.550 -3.753 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.493 17.547 -4.960 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.523 19.698 -2.878 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.077 18.580 -6.182 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.123 20.205 -6.873 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.576 21.778 -3.785 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.403 21.997 -5.529 1.00 0.00 H new ATOM 403 N GLU A 30 -5.559 17.596 -0.370 1.00 0.00 N ATOM 404 CA GLU A 30 -4.949 18.872 -0.008 1.00 0.00 C ATOM 405 C GLU A 30 -3.702 18.643 0.838 1.00 0.00 C ATOM 406 O GLU A 30 -2.778 19.456 0.839 1.00 0.00 O ATOM 407 CB GLU A 30 -5.949 19.730 0.769 1.00 0.00 C ATOM 408 CG GLU A 30 -6.601 20.738 -0.179 1.00 0.00 C ATOM 409 CD GLU A 30 -7.455 21.726 0.608 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.691 21.474 1.779 1.00 0.00 O ATOM 411 OE2 GLU A 30 -7.864 22.719 0.029 1.00 0.00 O ATOM 0 H GLU A 30 -6.394 17.355 0.164 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.665 19.392 -0.923 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.711 19.097 1.224 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.443 20.253 1.580 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.832 21.274 -0.736 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.218 20.215 -0.910 1.00 0.00 H new ATOM 418 N ILE A 31 -3.685 17.523 1.552 1.00 0.00 N ATOM 419 CA ILE A 31 -2.553 17.176 2.402 1.00 0.00 C ATOM 420 C ILE A 31 -1.482 16.473 1.601 1.00 0.00 C ATOM 421 O ILE A 31 -0.286 16.727 1.753 1.00 0.00 O ATOM 422 CB ILE A 31 -3.017 16.240 3.514 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.107 16.932 4.322 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.835 15.893 4.418 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.903 15.899 5.119 1.00 0.00 C ATOM 0 H ILE A 31 -4.443 16.840 1.559 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.146 18.096 2.823 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.413 15.320 3.084 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.662 17.661 4.999 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.772 17.481 3.655 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.168 15.224 5.212 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.060 15.401 3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.433 16.806 4.857 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.680 16.403 5.694 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.363 15.186 4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.235 15.370 5.798 1.00 0.00 H new ATOM 437 N THR A 32 -1.937 15.566 0.771 1.00 0.00 N ATOM 438 CA THR A 32 -1.053 14.770 -0.055 1.00 0.00 C ATOM 439 C THR A 32 -0.802 15.434 -1.405 1.00 0.00 C ATOM 440 O THR A 32 0.290 15.323 -1.964 1.00 0.00 O ATOM 441 CB THR A 32 -1.694 13.407 -0.270 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.697 13.528 -1.266 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.337 12.933 1.032 1.00 0.00 C ATOM 0 H THR A 32 -2.928 15.357 0.647 1.00 0.00 H new ATOM 0 HA THR A 32 -0.092 14.671 0.450 1.00 0.00 H new ATOM 0 HB THR A 32 -0.937 12.688 -0.583 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.529 13.122 -0.944 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.796 11.957 0.877 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.575 12.857 1.807 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.100 13.647 1.342 1.00 0.00 H new ATOM 451 N GLY A 33 -1.814 16.112 -1.933 1.00 0.00 N ATOM 452 CA GLY A 33 -1.671 16.772 -3.230 1.00 0.00 C ATOM 453 C GLY A 33 -1.873 15.774 -4.363 1.00 0.00 C ATOM 454 O GLY A 33 -1.214 15.854 -5.399 1.00 0.00 O ATOM 0 H GLY A 33 -2.728 16.220 -1.494 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.398 17.580 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.682 17.224 -3.308 1.00 0.00 H new ATOM 458 N ILE A 34 -2.776 14.825 -4.149 1.00 0.00 N ATOM 459 CA ILE A 34 -3.049 13.800 -5.148 1.00 0.00 C ATOM 460 C ILE A 34 -4.238 14.190 -6.021 1.00 0.00 C ATOM 461 O ILE A 34 -5.162 14.863 -5.566 1.00 0.00 O ATOM 462 CB ILE A 34 -3.336 12.467 -4.451 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.231 12.199 -3.412 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.405 11.346 -5.494 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.204 11.204 -3.938 1.00 0.00 C ATOM 0 H ILE A 34 -3.330 14.744 -3.296 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.172 13.700 -5.788 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.296 12.506 -3.936 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.735 13.135 -3.156 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.677 11.814 -2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.609 10.398 -4.996 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.201 11.561 -6.207 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.454 11.281 -6.022 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.438 11.037 -3.181 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.697 10.260 -4.170 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.741 11.602 -4.841 1.00 0.00 H new ATOM 477 N GLN A 35 -4.205 13.758 -7.276 1.00 0.00 N ATOM 478 CA GLN A 35 -5.283 14.058 -8.211 1.00 0.00 C ATOM 479 C GLN A 35 -5.949 12.769 -8.678 1.00 0.00 C ATOM 480 O GLN A 35 -6.558 12.724 -9.748 1.00 0.00 O ATOM 481 CB GLN A 35 -4.734 14.814 -9.423 1.00 0.00 C ATOM 482 CG GLN A 35 -4.723 16.316 -9.129 1.00 0.00 C ATOM 483 CD GLN A 35 -6.080 16.928 -9.464 1.00 0.00 C ATOM 484 OE1 GLN A 35 -7.026 16.208 -9.780 1.00 0.00 O ATOM 485 NE2 GLN A 35 -6.230 18.225 -9.414 1.00 0.00 N ATOM 0 H GLN A 35 -3.446 13.201 -7.669 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.020 14.679 -7.702 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -3.725 14.471 -9.652 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.347 14.609 -10.300 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.488 16.487 -8.078 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -3.942 16.803 -9.713 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.444 18.820 -9.152 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.133 18.643 -9.637 1.00 0.00 H new ATOM 494 N ASP A 36 -5.822 11.717 -7.873 1.00 0.00 N ATOM 495 CA ASP A 36 -6.406 10.428 -8.219 1.00 0.00 C ATOM 496 C ASP A 36 -7.423 9.999 -7.167 1.00 0.00 C ATOM 497 O ASP A 36 -7.168 9.087 -6.382 1.00 0.00 O ATOM 498 CB ASP A 36 -5.306 9.370 -8.325 1.00 0.00 C ATOM 499 CG ASP A 36 -4.644 9.443 -9.697 1.00 0.00 C ATOM 500 OD1 ASP A 36 -4.817 10.450 -10.363 1.00 0.00 O ATOM 501 OD2 ASP A 36 -3.974 8.490 -10.061 1.00 0.00 O ATOM 0 H ASP A 36 -5.323 11.733 -6.983 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.913 10.527 -9.179 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.562 9.527 -7.544 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.728 8.377 -8.168 1.00 0.00 H new ATOM 506 N PRO A 37 -8.564 10.633 -7.143 1.00 0.00 N ATOM 507 CA PRO A 37 -9.642 10.313 -6.172 1.00 0.00 C ATOM 508 C PRO A 37 -9.726 8.824 -5.884 1.00 0.00 C ATOM 509 O PRO A 37 -10.277 8.395 -4.871 1.00 0.00 O ATOM 510 CB PRO A 37 -10.888 10.791 -6.893 1.00 0.00 C ATOM 511 CG PRO A 37 -10.440 11.965 -7.702 1.00 0.00 C ATOM 512 CD PRO A 37 -8.963 11.731 -8.041 1.00 0.00 C ATOM 0 HA PRO A 37 -9.485 10.779 -5.199 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.301 10.008 -7.529 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.669 11.073 -6.187 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.035 12.058 -8.610 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.566 12.891 -7.142 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.832 11.459 -9.088 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.366 12.626 -7.867 1.00 0.00 H new ATOM 520 N SER A 38 -9.181 8.054 -6.802 1.00 0.00 N ATOM 521 CA SER A 38 -9.190 6.599 -6.687 1.00 0.00 C ATOM 522 C SER A 38 -8.222 6.120 -5.609 1.00 0.00 C ATOM 523 O SER A 38 -8.615 5.390 -4.694 1.00 0.00 O ATOM 524 CB SER A 38 -8.811 5.971 -8.027 1.00 0.00 C ATOM 525 OG SER A 38 -9.601 4.809 -8.241 1.00 0.00 O ATOM 0 H SER A 38 -8.723 8.407 -7.642 1.00 0.00 H new ATOM 0 HA SER A 38 -10.197 6.291 -6.404 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.969 6.686 -8.834 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.752 5.711 -8.034 1.00 0.00 H new ATOM 0 HG SER A 38 -9.362 4.404 -9.101 1.00 0.00 H new ATOM 531 N PHE A 39 -6.960 6.538 -5.697 1.00 0.00 N ATOM 532 CA PHE A 39 -5.991 6.129 -4.697 1.00 0.00 C ATOM 533 C PHE A 39 -6.314 6.851 -3.387 1.00 0.00 C ATOM 534 O PHE A 39 -6.068 6.332 -2.293 1.00 0.00 O ATOM 535 CB PHE A 39 -4.556 6.421 -5.192 1.00 0.00 C ATOM 536 CG PHE A 39 -3.829 7.285 -4.201 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.319 8.552 -3.938 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.692 6.817 -3.533 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.691 9.371 -3.007 1.00 0.00 C ATOM 540 CE2 PHE A 39 -2.048 7.639 -2.602 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.552 8.922 -2.339 1.00 0.00 C ATOM 0 H PHE A 39 -6.597 7.144 -6.433 1.00 0.00 H new ATOM 0 HA PHE A 39 -6.047 5.055 -4.522 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.016 5.485 -5.334 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.592 6.919 -6.161 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.195 8.907 -4.460 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.313 5.826 -3.735 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.085 10.355 -2.801 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.166 7.287 -2.087 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.059 9.560 -1.621 1.00 0.00 H new ATOM 551 N LEU A 40 -6.914 8.038 -3.513 1.00 0.00 N ATOM 552 CA LEU A 40 -7.310 8.804 -2.341 1.00 0.00 C ATOM 553 C LEU A 40 -8.337 7.991 -1.574 1.00 0.00 C ATOM 554 O LEU A 40 -8.199 7.750 -0.375 1.00 0.00 O ATOM 555 CB LEU A 40 -7.939 10.143 -2.742 1.00 0.00 C ATOM 556 CG LEU A 40 -6.860 11.114 -3.243 1.00 0.00 C ATOM 557 CD1 LEU A 40 -7.446 12.045 -4.304 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.318 11.949 -2.080 1.00 0.00 C ATOM 0 H LEU A 40 -7.132 8.480 -4.406 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.428 9.008 -1.733 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.683 9.983 -3.522 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.460 10.577 -1.889 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.047 10.534 -3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.674 12.730 -4.654 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.814 11.454 -5.143 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.269 12.615 -3.873 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.554 12.633 -2.449 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.131 12.520 -1.632 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.883 11.289 -1.330 1.00 0.00 H new ATOM 570 N HIS A 41 -9.363 7.558 -2.301 1.00 0.00 N ATOM 571 CA HIS A 41 -10.421 6.749 -1.721 1.00 0.00 C ATOM 572 C HIS A 41 -9.834 5.467 -1.154 1.00 0.00 C ATOM 573 O HIS A 41 -10.299 4.958 -0.134 1.00 0.00 O ATOM 574 CB HIS A 41 -11.462 6.407 -2.788 1.00 0.00 C ATOM 575 CG HIS A 41 -12.446 7.537 -2.916 1.00 0.00 C ATOM 576 ND1 HIS A 41 -12.896 8.242 -4.004 1.00 0.00 N flip ATOM 577 CD2 HIS A 41 -13.105 8.071 -1.819 1.00 0.00 C flip ATOM 578 CE1 HIS A 41 -13.820 9.198 -3.592 1.00 0.00 C flip ATOM 579 NE2 HIS A 41 -13.909 9.052 -2.268 1.00 0.00 N flip ATOM 0 H HIS A 41 -9.481 7.756 -3.295 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.901 7.313 -0.921 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -10.971 6.229 -3.745 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.982 5.487 -2.521 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -12.599 8.089 -4.968 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -12.993 7.757 -0.792 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.351 9.906 -4.211 1.00 0.00 H new ATOM 587 N GLU A 42 -8.794 4.955 -1.811 1.00 0.00 N ATOM 588 CA GLU A 42 -8.149 3.743 -1.336 1.00 0.00 C ATOM 589 C GLU A 42 -7.701 3.956 0.097 1.00 0.00 C ATOM 590 O GLU A 42 -7.945 3.128 0.975 1.00 0.00 O ATOM 591 CB GLU A 42 -6.941 3.407 -2.210 1.00 0.00 C ATOM 592 CG GLU A 42 -6.425 2.016 -1.845 1.00 0.00 C ATOM 593 CD GLU A 42 -6.071 1.246 -3.112 1.00 0.00 C ATOM 594 OE1 GLU A 42 -6.938 1.109 -3.959 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.939 0.804 -3.216 1.00 0.00 O ATOM 0 H GLU A 42 -8.390 5.355 -2.658 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.854 2.913 -1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.220 3.439 -3.263 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.155 4.149 -2.065 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.548 2.101 -1.203 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.183 1.474 -1.279 1.00 0.00 H new ATOM 602 N ALA A 43 -7.048 5.088 0.323 1.00 0.00 N ATOM 603 CA ALA A 43 -6.573 5.425 1.654 1.00 0.00 C ATOM 604 C ALA A 43 -7.743 5.602 2.616 1.00 0.00 C ATOM 605 O ALA A 43 -7.791 4.969 3.667 1.00 0.00 O ATOM 606 CB ALA A 43 -5.754 6.710 1.601 1.00 0.00 C ATOM 0 H ALA A 43 -6.837 5.783 -0.394 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.947 4.608 2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.401 6.958 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.900 6.570 0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.376 7.522 1.224 1.00 0.00 H new ATOM 612 N LEU A 44 -8.687 6.468 2.254 1.00 0.00 N ATOM 613 CA LEU A 44 -9.846 6.712 3.106 1.00 0.00 C ATOM 614 C LEU A 44 -10.441 5.391 3.582 1.00 0.00 C ATOM 615 O LEU A 44 -10.896 5.277 4.720 1.00 0.00 O ATOM 616 CB LEU A 44 -10.911 7.508 2.345 1.00 0.00 C ATOM 617 CG LEU A 44 -10.673 9.005 2.546 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.807 9.352 4.030 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.268 9.357 2.065 1.00 0.00 C ATOM 0 H LEU A 44 -8.673 7.006 1.387 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.519 7.290 3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.874 7.263 1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.905 7.237 2.700 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.410 9.572 1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.637 10.419 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.809 9.096 4.375 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.071 8.789 4.603 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.092 10.423 2.206 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.535 8.789 2.638 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.173 9.110 1.008 1.00 0.00 H new ATOM 631 N LYS A 45 -10.433 4.397 2.701 1.00 0.00 N ATOM 632 CA LYS A 45 -10.971 3.084 3.035 1.00 0.00 C ATOM 633 C LYS A 45 -9.948 2.279 3.832 1.00 0.00 C ATOM 634 O LYS A 45 -10.312 1.424 4.639 1.00 0.00 O ATOM 635 CB LYS A 45 -11.364 2.353 1.740 1.00 0.00 C ATOM 636 CG LYS A 45 -11.053 0.849 1.829 1.00 0.00 C ATOM 637 CD LYS A 45 -9.603 0.587 1.391 1.00 0.00 C ATOM 638 CE LYS A 45 -9.444 -0.873 0.955 1.00 0.00 C ATOM 639 NZ LYS A 45 -9.097 -1.711 2.137 1.00 0.00 N ATOM 0 H LYS A 45 -10.062 4.475 1.754 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.859 3.199 3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.427 2.496 1.548 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.827 2.788 0.897 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.203 0.498 2.850 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.740 0.289 1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.337 1.252 0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.921 0.806 2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -10.368 -1.231 0.501 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.665 -0.954 0.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.989 -2.702 1.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.204 -1.374 2.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.855 -1.642 2.846 1.00 0.00 H new ATOM 653 N ALA A 46 -8.669 2.558 3.603 1.00 0.00 N ATOM 654 CA ALA A 46 -7.606 1.849 4.308 1.00 0.00 C ATOM 655 C ALA A 46 -7.448 2.372 5.736 1.00 0.00 C ATOM 656 O ALA A 46 -6.906 1.682 6.602 1.00 0.00 O ATOM 657 CB ALA A 46 -6.285 2.013 3.554 1.00 0.00 C ATOM 0 H ALA A 46 -8.345 3.263 2.941 1.00 0.00 H new ATOM 0 HA ALA A 46 -7.875 0.794 4.355 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.495 1.482 4.085 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.386 1.603 2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.031 3.071 3.490 1.00 0.00 H new ATOM 663 N SER A 47 -7.915 3.593 5.976 1.00 0.00 N ATOM 664 CA SER A 47 -7.812 4.199 7.302 1.00 0.00 C ATOM 665 C SER A 47 -9.140 4.107 8.050 1.00 0.00 C ATOM 666 O SER A 47 -9.364 4.823 9.026 1.00 0.00 O ATOM 667 CB SER A 47 -7.400 5.665 7.171 1.00 0.00 C ATOM 668 OG SER A 47 -8.492 6.412 6.651 1.00 0.00 O ATOM 0 H SER A 47 -8.366 4.181 5.275 1.00 0.00 H new ATOM 0 HA SER A 47 -7.057 3.654 7.868 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.103 6.060 8.143 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.536 5.755 6.513 1.00 0.00 H new ATOM 0 HG SER A 47 -8.242 7.357 6.589 1.00 0.00 H new ATOM 674 N ASN A 48 -10.015 3.220 7.587 1.00 0.00 N ATOM 675 CA ASN A 48 -11.321 3.038 8.216 1.00 0.00 C ATOM 676 C ASN A 48 -12.019 4.379 8.435 1.00 0.00 C ATOM 677 O ASN A 48 -12.778 4.543 9.390 1.00 0.00 O ATOM 678 CB ASN A 48 -11.173 2.311 9.556 1.00 0.00 C ATOM 679 CG ASN A 48 -9.839 2.659 10.206 1.00 0.00 C ATOM 680 OD1 ASN A 48 -8.752 2.062 9.801 1.00 0.00 O flip ATOM 681 ND2 ASN A 48 -9.786 3.496 11.109 1.00 0.00 N flip ATOM 0 H ASN A 48 -9.846 2.617 6.782 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.931 2.434 7.544 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.992 2.589 10.220 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.239 1.234 9.402 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.637 3.961 11.424 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -8.891 3.723 11.542 1.00 0.00 H new ATOM 688 N GLY A 49 -11.770 5.327 7.539 1.00 0.00 N ATOM 689 CA GLY A 49 -12.396 6.643 7.637 1.00 0.00 C ATOM 690 C GLY A 49 -11.431 7.685 8.199 1.00 0.00 C ATOM 691 O GLY A 49 -11.587 8.881 7.951 1.00 0.00 O ATOM 0 H GLY A 49 -11.144 5.212 6.742 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.738 6.958 6.651 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.277 6.581 8.276 1.00 0.00 H new ATOM 695 N ASP A 50 -10.436 7.229 8.950 1.00 0.00 N ATOM 696 CA ASP A 50 -9.459 8.143 9.533 1.00 0.00 C ATOM 697 C ASP A 50 -8.637 8.814 8.435 1.00 0.00 C ATOM 698 O ASP A 50 -7.699 8.222 7.901 1.00 0.00 O ATOM 699 CB ASP A 50 -8.533 7.380 10.483 1.00 0.00 C ATOM 700 CG ASP A 50 -9.274 7.040 11.772 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.487 7.176 11.788 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.619 6.647 12.723 1.00 0.00 O ATOM 0 H ASP A 50 -10.284 6.244 9.168 1.00 0.00 H new ATOM 0 HA ASP A 50 -9.991 8.913 10.092 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.180 6.466 10.005 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.653 7.982 10.708 1.00 0.00 H new ATOM 707 N ILE A 51 -9.002 10.048 8.097 1.00 0.00 N ATOM 708 CA ILE A 51 -8.296 10.785 7.053 1.00 0.00 C ATOM 709 C ILE A 51 -6.810 10.913 7.387 1.00 0.00 C ATOM 710 O ILE A 51 -5.956 10.496 6.605 1.00 0.00 O ATOM 711 CB ILE A 51 -8.928 12.170 6.866 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.495 12.752 5.520 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.488 13.113 7.987 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.303 14.020 5.235 1.00 0.00 C ATOM 0 H ILE A 51 -9.776 10.555 8.527 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.384 10.230 6.119 1.00 0.00 H new ATOM 0 HB ILE A 51 -10.013 12.066 6.894 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.430 12.982 5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -8.652 12.021 4.727 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.945 14.092 7.840 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.802 12.707 8.948 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.403 13.214 7.973 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -8.997 14.438 4.276 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.365 13.775 5.202 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.123 14.751 6.023 1.00 0.00 H new ATOM 726 N THR A 52 -6.502 11.483 8.549 1.00 0.00 N ATOM 727 CA THR A 52 -5.114 11.643 8.956 1.00 0.00 C ATOM 728 C THR A 52 -4.334 10.372 8.661 1.00 0.00 C ATOM 729 O THR A 52 -3.371 10.382 7.893 1.00 0.00 O ATOM 730 CB THR A 52 -5.022 11.948 10.448 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.615 13.213 10.714 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.550 11.972 10.853 1.00 0.00 C ATOM 0 H THR A 52 -7.187 11.837 9.216 1.00 0.00 H new ATOM 0 HA THR A 52 -4.690 12.475 8.394 1.00 0.00 H new ATOM 0 HB THR A 52 -5.550 11.183 11.018 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.557 13.407 11.673 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.469 12.189 11.918 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.100 11.001 10.645 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.029 12.743 10.285 1.00 0.00 H new ATOM 740 N GLN A 53 -4.761 9.273 9.269 1.00 0.00 N ATOM 741 CA GLN A 53 -4.095 8.001 9.052 1.00 0.00 C ATOM 742 C GLN A 53 -3.939 7.754 7.560 1.00 0.00 C ATOM 743 O GLN A 53 -2.825 7.603 7.064 1.00 0.00 O ATOM 744 CB GLN A 53 -4.908 6.868 9.671 1.00 0.00 C ATOM 745 CG GLN A 53 -4.467 6.648 11.119 1.00 0.00 C ATOM 746 CD GLN A 53 -5.394 5.649 11.802 1.00 0.00 C ATOM 747 OE1 GLN A 53 -6.272 6.074 12.668 1.00 0.00 O flip ATOM 748 NE2 GLN A 53 -5.317 4.448 11.538 1.00 0.00 N flip ATOM 0 H GLN A 53 -5.555 9.238 9.908 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.113 8.033 9.523 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.970 7.109 9.637 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.770 5.952 9.096 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.441 6.280 11.143 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.479 7.595 11.659 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.630 4.118 10.860 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.941 3.784 11.997 1.00 0.00 H new ATOM 757 N ALA A 54 -5.064 7.744 6.848 1.00 0.00 N ATOM 758 CA ALA A 54 -5.036 7.527 5.411 1.00 0.00 C ATOM 759 C ALA A 54 -3.838 8.240 4.835 1.00 0.00 C ATOM 760 O ALA A 54 -2.955 7.624 4.243 1.00 0.00 O ATOM 761 CB ALA A 54 -6.319 8.069 4.775 1.00 0.00 C ATOM 0 H ALA A 54 -5.995 7.882 7.241 1.00 0.00 H new ATOM 0 HA ALA A 54 -4.967 6.460 5.202 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.290 7.902 3.698 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.181 7.554 5.199 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.401 9.137 4.975 1.00 0.00 H new ATOM 767 N VAL A 55 -3.797 9.532 5.053 1.00 0.00 N ATOM 768 CA VAL A 55 -2.682 10.327 4.589 1.00 0.00 C ATOM 769 C VAL A 55 -1.399 9.574 4.868 1.00 0.00 C ATOM 770 O VAL A 55 -0.621 9.271 3.966 1.00 0.00 O ATOM 771 CB VAL A 55 -2.657 11.668 5.322 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.681 12.612 4.628 1.00 0.00 C ATOM 773 CG2 VAL A 55 -4.061 12.283 5.320 1.00 0.00 C ATOM 0 H VAL A 55 -4.520 10.056 5.547 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.783 10.512 3.519 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.335 11.511 6.352 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.664 13.568 5.152 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.682 12.175 4.638 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.998 12.769 3.597 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.040 13.239 5.843 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.388 12.439 4.292 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.754 11.609 5.823 1.00 0.00 H new ATOM 783 N SER A 56 -1.216 9.262 6.137 1.00 0.00 N ATOM 784 CA SER A 56 -0.047 8.524 6.593 1.00 0.00 C ATOM 785 C SER A 56 0.192 7.291 5.725 1.00 0.00 C ATOM 786 O SER A 56 1.315 7.034 5.293 1.00 0.00 O ATOM 787 CB SER A 56 -0.246 8.100 8.046 1.00 0.00 C ATOM 788 OG SER A 56 1.010 7.743 8.607 1.00 0.00 O ATOM 0 H SER A 56 -1.869 9.510 6.880 1.00 0.00 H new ATOM 0 HA SER A 56 0.825 9.173 6.514 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.694 8.914 8.616 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.934 7.257 8.100 1.00 0.00 H new ATOM 0 HG SER A 56 0.886 7.472 9.541 1.00 0.00 H new ATOM 794 N LEU A 57 -0.865 6.525 5.473 1.00 0.00 N ATOM 795 CA LEU A 57 -0.732 5.320 4.657 1.00 0.00 C ATOM 796 C LEU A 57 -0.218 5.657 3.270 1.00 0.00 C ATOM 797 O LEU A 57 0.534 4.892 2.668 1.00 0.00 O ATOM 798 CB LEU A 57 -2.080 4.610 4.516 1.00 0.00 C ATOM 799 CG LEU A 57 -2.409 3.844 5.801 1.00 0.00 C ATOM 800 CD1 LEU A 57 -3.264 4.710 6.731 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.184 2.580 5.434 1.00 0.00 C ATOM 0 H LEU A 57 -1.808 6.711 5.814 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.021 4.665 5.160 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.863 5.339 4.307 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.051 3.922 3.671 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.483 3.585 6.315 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.491 4.153 7.640 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.717 5.617 6.988 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.193 4.976 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.425 2.025 6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.106 2.854 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.575 1.958 4.778 1.00 0.00 H new ATOM 813 N LEU A 58 -0.658 6.792 2.762 1.00 0.00 N ATOM 814 CA LEU A 58 -0.268 7.224 1.418 1.00 0.00 C ATOM 815 C LEU A 58 1.107 7.884 1.385 1.00 0.00 C ATOM 816 O LEU A 58 1.741 7.944 0.332 1.00 0.00 O ATOM 817 CB LEU A 58 -1.298 8.204 0.850 1.00 0.00 C ATOM 818 CG LEU A 58 -2.710 7.656 1.054 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.734 8.674 0.547 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.883 6.340 0.285 1.00 0.00 C ATOM 0 H LEU A 58 -1.283 7.434 3.250 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.224 6.321 0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.200 9.172 1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.112 8.365 -0.212 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.866 7.473 2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.740 8.282 0.693 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.624 9.607 1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.568 8.860 -0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.893 5.959 0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.719 6.516 -0.778 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.161 5.609 0.648 1.00 0.00 H new ATOM 832 N THR A 59 1.558 8.399 2.515 1.00 0.00 N ATOM 833 CA THR A 59 2.855 9.073 2.551 1.00 0.00 C ATOM 834 C THR A 59 3.868 8.330 3.423 1.00 0.00 C ATOM 835 O THR A 59 4.960 8.839 3.684 1.00 0.00 O ATOM 836 CB THR A 59 2.678 10.503 3.065 1.00 0.00 C ATOM 837 OG1 THR A 59 3.928 11.006 3.515 1.00 0.00 O ATOM 838 CG2 THR A 59 1.674 10.510 4.216 1.00 0.00 C ATOM 0 H THR A 59 1.062 8.368 3.406 1.00 0.00 H new ATOM 0 HA THR A 59 3.248 9.087 1.534 1.00 0.00 H new ATOM 0 HB THR A 59 2.307 11.135 2.259 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.654 10.495 3.101 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.548 11.529 4.582 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.715 10.129 3.865 1.00 0.00 H new ATOM 0 HG23 THR A 59 2.042 9.877 5.024 1.00 0.00 H new ATOM 1457 N ASP A 101 26.319 3.546 -12.551 1.00 0.00 N ATOM 1458 CA ASP A 101 25.080 3.995 -13.169 1.00 0.00 C ATOM 1459 C ASP A 101 25.337 4.548 -14.567 1.00 0.00 C ATOM 1460 O ASP A 101 24.778 4.061 -15.550 1.00 0.00 O ATOM 1461 CB ASP A 101 24.449 5.085 -12.300 1.00 0.00 C ATOM 1462 CG ASP A 101 23.046 4.669 -11.867 1.00 0.00 C ATOM 1463 OD1 ASP A 101 22.301 4.200 -12.711 1.00 0.00 O ATOM 1464 OD2 ASP A 101 22.738 4.827 -10.697 1.00 0.00 O ATOM 0 HA ASP A 101 24.405 3.143 -13.253 1.00 0.00 H new ATOM 0 HB2 ASP A 101 25.070 5.265 -11.422 1.00 0.00 H new ATOM 0 HB3 ASP A 101 24.403 6.022 -12.855 1.00 0.00 H new ATOM 1469 N LEU A 102 26.179 5.572 -14.648 1.00 0.00 N ATOM 1470 CA LEU A 102 26.489 6.187 -15.932 1.00 0.00 C ATOM 1471 C LEU A 102 27.505 5.369 -16.700 1.00 0.00 C ATOM 1472 O LEU A 102 27.454 5.311 -17.913 1.00 0.00 O ATOM 1473 CB LEU A 102 27.065 7.587 -15.738 1.00 0.00 C ATOM 1474 CG LEU A 102 28.383 7.482 -14.960 1.00 0.00 C ATOM 1475 CD1 LEU A 102 29.549 7.199 -15.919 1.00 0.00 C ATOM 1476 CD2 LEU A 102 28.645 8.793 -14.219 1.00 0.00 C ATOM 0 H LEU A 102 26.655 5.990 -13.848 1.00 0.00 H new ATOM 0 HA LEU A 102 25.555 6.238 -16.492 1.00 0.00 H new ATOM 0 HB2 LEU A 102 27.235 8.061 -16.705 1.00 0.00 H new ATOM 0 HB3 LEU A 102 26.357 8.214 -15.196 1.00 0.00 H new ATOM 0 HG LEU A 102 28.304 6.663 -14.246 1.00 0.00 H new ATOM 0 HD11 LEU A 102 30.477 7.127 -15.352 1.00 0.00 H new ATOM 0 HD12 LEU A 102 29.370 6.260 -16.442 1.00 0.00 H new ATOM 0 HD13 LEU A 102 29.628 8.009 -16.644 1.00 0.00 H new ATOM 0 HD21 LEU A 102 29.582 8.718 -13.666 1.00 0.00 H new ATOM 0 HD22 LEU A 102 28.712 9.610 -14.938 1.00 0.00 H new ATOM 0 HD23 LEU A 102 27.828 8.988 -13.524 1.00 0.00 H new ATOM 1488 N GLN A 103 28.436 4.749 -15.998 1.00 0.00 N ATOM 1489 CA GLN A 103 29.455 3.963 -16.669 1.00 0.00 C ATOM 1490 C GLN A 103 28.803 2.821 -17.403 1.00 0.00 C ATOM 1491 O GLN A 103 29.168 2.480 -18.530 1.00 0.00 O ATOM 1492 CB GLN A 103 30.459 3.437 -15.646 1.00 0.00 C ATOM 1493 CG GLN A 103 31.877 3.824 -16.072 1.00 0.00 C ATOM 1494 CD GLN A 103 32.892 3.227 -15.104 1.00 0.00 C ATOM 1495 OE1 GLN A 103 33.866 2.605 -15.529 1.00 0.00 O ATOM 1496 NE2 GLN A 103 32.723 3.382 -13.820 1.00 0.00 N ATOM 0 H GLN A 103 28.508 4.773 -14.981 1.00 0.00 H new ATOM 0 HA GLN A 103 29.986 4.588 -17.387 1.00 0.00 H new ATOM 0 HB2 GLN A 103 30.239 3.849 -14.661 1.00 0.00 H new ATOM 0 HB3 GLN A 103 30.376 2.353 -15.564 1.00 0.00 H new ATOM 0 HG2 GLN A 103 32.072 3.467 -17.083 1.00 0.00 H new ATOM 0 HG3 GLN A 103 31.976 4.909 -16.093 1.00 0.00 H new ATOM 0 HE21 GLN A 103 31.915 3.898 -13.470 1.00 0.00 H new ATOM 0 HE22 GLN A 103 33.399 2.988 -13.165 1.00 0.00 H new ATOM 1505 N ALA A 104 27.825 2.246 -16.749 1.00 0.00 N ATOM 1506 CA ALA A 104 27.095 1.141 -17.309 1.00 0.00 C ATOM 1507 C ALA A 104 26.060 1.628 -18.316 1.00 0.00 C ATOM 1508 O ALA A 104 26.072 1.216 -19.474 1.00 0.00 O ATOM 1509 CB ALA A 104 26.417 0.380 -16.180 1.00 0.00 C ATOM 0 H ALA A 104 27.515 2.530 -15.819 1.00 0.00 H new ATOM 0 HA ALA A 104 27.786 0.483 -17.836 1.00 0.00 H new ATOM 0 HB1 ALA A 104 25.859 -0.461 -16.592 1.00 0.00 H new ATOM 0 HB2 ALA A 104 27.172 0.010 -15.486 1.00 0.00 H new ATOM 0 HB3 ALA A 104 25.733 1.045 -15.652 1.00 0.00 H new ATOM 1515 N ALA A 105 25.172 2.511 -17.876 1.00 0.00 N ATOM 1516 CA ALA A 105 24.150 3.044 -18.767 1.00 0.00 C ATOM 1517 C ALA A 105 24.803 3.612 -20.022 1.00 0.00 C ATOM 1518 O ALA A 105 24.347 3.373 -21.143 1.00 0.00 O ATOM 1519 CB ALA A 105 23.362 4.144 -18.052 1.00 0.00 C ATOM 0 H ALA A 105 25.138 2.869 -16.921 1.00 0.00 H new ATOM 0 HA ALA A 105 23.469 2.241 -19.050 1.00 0.00 H new ATOM 0 HB1 ALA A 105 22.599 4.539 -18.722 1.00 0.00 H new ATOM 0 HB2 ALA A 105 22.885 3.731 -17.163 1.00 0.00 H new ATOM 0 HB3 ALA A 105 24.040 4.946 -17.760 1.00 0.00 H new ATOM 1525 N ILE A 106 25.881 4.360 -19.816 1.00 0.00 N ATOM 1526 CA ILE A 106 26.613 4.966 -20.919 1.00 0.00 C ATOM 1527 C ILE A 106 27.236 3.916 -21.810 1.00 0.00 C ATOM 1528 O ILE A 106 27.058 3.941 -23.015 1.00 0.00 O ATOM 1529 CB ILE A 106 27.734 5.836 -20.404 1.00 0.00 C ATOM 1530 CG1 ILE A 106 27.163 7.027 -19.630 1.00 0.00 C ATOM 1531 CG2 ILE A 106 28.554 6.338 -21.591 1.00 0.00 C ATOM 1532 CD1 ILE A 106 26.821 8.151 -20.608 1.00 0.00 C ATOM 0 H ILE A 106 26.267 4.561 -18.893 1.00 0.00 H new ATOM 0 HA ILE A 106 25.892 5.558 -21.483 1.00 0.00 H new ATOM 0 HB ILE A 106 28.368 5.256 -19.733 1.00 0.00 H new ATOM 0 HG12 ILE A 106 26.272 6.724 -19.081 1.00 0.00 H new ATOM 0 HG13 ILE A 106 27.887 7.378 -18.894 1.00 0.00 H new ATOM 0 HG21 ILE A 106 29.367 6.968 -21.231 1.00 0.00 H new ATOM 0 HG22 ILE A 106 28.967 5.488 -22.134 1.00 0.00 H new ATOM 0 HG23 ILE A 106 27.914 6.917 -22.257 1.00 0.00 H new ATOM 0 HD11 ILE A 106 26.414 9.000 -20.059 1.00 0.00 H new ATOM 0 HD12 ILE A 106 27.722 8.460 -21.137 1.00 0.00 H new ATOM 0 HD13 ILE A 106 26.082 7.796 -21.326 1.00 0.00 H new ATOM 1544 N ALA A 107 27.996 3.012 -21.210 1.00 0.00 N ATOM 1545 CA ALA A 107 28.666 1.974 -21.975 1.00 0.00 C ATOM 1546 C ALA A 107 27.658 1.167 -22.780 1.00 0.00 C ATOM 1547 O ALA A 107 27.826 0.963 -23.980 1.00 0.00 O ATOM 1548 CB ALA A 107 29.429 1.052 -21.031 1.00 0.00 C ATOM 0 H ALA A 107 28.163 2.977 -20.204 1.00 0.00 H new ATOM 0 HA ALA A 107 29.364 2.446 -22.666 1.00 0.00 H new ATOM 0 HB1 ALA A 107 29.930 0.275 -21.608 1.00 0.00 H new ATOM 0 HB2 ALA A 107 30.171 1.629 -20.479 1.00 0.00 H new ATOM 0 HB3 ALA A 107 28.733 0.592 -20.330 1.00 0.00 H new ATOM 1554 N LEU A 108 26.614 0.712 -22.109 1.00 0.00 N ATOM 1555 CA LEU A 108 25.579 -0.075 -22.760 1.00 0.00 C ATOM 1556 C LEU A 108 24.991 0.679 -23.951 1.00 0.00 C ATOM 1557 O LEU A 108 24.817 0.114 -25.030 1.00 0.00 O ATOM 1558 CB LEU A 108 24.474 -0.390 -21.754 1.00 0.00 C ATOM 1559 CG LEU A 108 24.089 -1.868 -21.856 1.00 0.00 C ATOM 1560 CD1 LEU A 108 23.864 -2.243 -23.324 1.00 0.00 C ATOM 1561 CD2 LEU A 108 25.214 -2.729 -21.280 1.00 0.00 C ATOM 0 H LEU A 108 26.460 0.874 -21.114 1.00 0.00 H new ATOM 0 HA LEU A 108 26.023 -1.001 -23.125 1.00 0.00 H new ATOM 0 HB2 LEU A 108 24.813 -0.162 -20.744 1.00 0.00 H new ATOM 0 HB3 LEU A 108 23.603 0.237 -21.947 1.00 0.00 H new ATOM 0 HG LEU A 108 23.171 -2.040 -21.293 1.00 0.00 H new ATOM 0 HD11 LEU A 108 23.590 -3.296 -23.393 1.00 0.00 H new ATOM 0 HD12 LEU A 108 23.062 -1.632 -23.737 1.00 0.00 H new ATOM 0 HD13 LEU A 108 24.780 -2.069 -23.889 1.00 0.00 H new ATOM 0 HD21 LEU A 108 24.940 -3.782 -21.352 1.00 0.00 H new ATOM 0 HD22 LEU A 108 26.131 -2.553 -21.842 1.00 0.00 H new ATOM 0 HD23 LEU A 108 25.374 -2.467 -20.234 1.00 0.00 H new ATOM 1573 N SER A 109 24.678 1.954 -23.744 1.00 0.00 N ATOM 1574 CA SER A 109 24.101 2.771 -24.805 1.00 0.00 C ATOM 1575 C SER A 109 25.178 3.278 -25.756 1.00 0.00 C ATOM 1576 O SER A 109 24.885 3.725 -26.864 1.00 0.00 O ATOM 1577 CB SER A 109 23.367 3.959 -24.192 1.00 0.00 C ATOM 1578 OG SER A 109 21.982 3.866 -24.498 1.00 0.00 O ATOM 0 H SER A 109 24.813 2.441 -22.858 1.00 0.00 H new ATOM 0 HA SER A 109 23.405 2.153 -25.372 1.00 0.00 H new ATOM 0 HB2 SER A 109 23.512 3.972 -23.112 1.00 0.00 H new ATOM 0 HB3 SER A 109 23.775 4.892 -24.580 1.00 0.00 H new ATOM 0 HG SER A 109 21.508 4.628 -24.104 1.00 0.00 H new ATOM 1584 N LEU A 110 26.418 3.215 -25.306 1.00 0.00 N ATOM 1585 CA LEU A 110 27.540 3.679 -26.112 1.00 0.00 C ATOM 1586 C LEU A 110 28.070 2.527 -26.961 1.00 0.00 C ATOM 1587 O LEU A 110 28.825 2.729 -27.911 1.00 0.00 O ATOM 1588 CB LEU A 110 28.642 4.248 -25.193 1.00 0.00 C ATOM 1589 CG LEU A 110 29.806 4.830 -26.014 1.00 0.00 C ATOM 1590 CD1 LEU A 110 30.721 3.704 -26.504 1.00 0.00 C ATOM 1591 CD2 LEU A 110 29.268 5.614 -27.216 1.00 0.00 C ATOM 0 H LEU A 110 26.676 2.849 -24.390 1.00 0.00 H new ATOM 0 HA LEU A 110 27.211 4.475 -26.781 1.00 0.00 H new ATOM 0 HB2 LEU A 110 28.221 5.024 -24.553 1.00 0.00 H new ATOM 0 HB3 LEU A 110 29.014 3.461 -24.537 1.00 0.00 H new ATOM 0 HG LEU A 110 30.377 5.504 -25.375 1.00 0.00 H new ATOM 0 HD11 LEU A 110 31.541 4.128 -27.084 1.00 0.00 H new ATOM 0 HD12 LEU A 110 31.124 3.164 -25.647 1.00 0.00 H new ATOM 0 HD13 LEU A 110 30.151 3.018 -27.130 1.00 0.00 H new ATOM 0 HD21 LEU A 110 30.102 6.020 -27.788 1.00 0.00 H new ATOM 0 HD22 LEU A 110 28.682 4.950 -27.851 1.00 0.00 H new ATOM 0 HD23 LEU A 110 28.637 6.430 -26.865 1.00 0.00 H new