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= -0.544 K(o=-0.54,f=-2.4!) USER MOD Single : A 32 THR OG1 : rot -73:sc= -4.37! USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 14:sc= -5.6! USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN :FLIP amide:sc= 0 F(o=-0.58,f=0) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.0848 USER MOD Single : A 103 GLN :FLIP amide:sc= -0.0423 F(o=-2.1!,f=-0.042) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.506 17.381 1.791 1.00 0.00 N ATOM 344 CA GLN A 27 -8.442 17.430 2.788 1.00 0.00 C ATOM 345 C GLN A 27 -7.281 16.540 2.356 1.00 0.00 C ATOM 346 O GLN A 27 -6.157 17.010 2.168 1.00 0.00 O ATOM 347 CB GLN A 27 -8.974 16.960 4.143 1.00 0.00 C ATOM 348 CG GLN A 27 -9.547 18.150 4.913 1.00 0.00 C ATOM 349 CD GLN A 27 -8.452 19.173 5.192 1.00 0.00 C ATOM 350 OE1 GLN A 27 -7.265 18.857 5.096 1.00 0.00 O ATOM 351 NE2 GLN A 27 -8.782 20.389 5.534 1.00 0.00 N ATOM 0 HA GLN A 27 -8.091 18.458 2.878 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.745 16.203 3.999 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.173 16.495 4.717 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.349 18.613 4.338 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.984 17.809 5.852 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.766 20.648 5.613 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -8.056 21.080 5.723 1.00 0.00 H new ATOM 360 N LEU A 28 -7.565 15.252 2.189 1.00 0.00 N ATOM 361 CA LEU A 28 -6.543 14.306 1.764 1.00 0.00 C ATOM 362 C LEU A 28 -5.762 14.883 0.587 1.00 0.00 C ATOM 363 O LEU A 28 -4.532 14.933 0.604 1.00 0.00 O ATOM 364 CB LEU A 28 -7.204 12.992 1.346 1.00 0.00 C ATOM 365 CG LEU A 28 -6.178 11.862 1.399 1.00 0.00 C ATOM 366 CD1 LEU A 28 -5.944 11.457 2.855 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.701 10.657 0.610 1.00 0.00 C ATOM 0 H LEU A 28 -8.487 14.843 2.340 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.859 14.121 2.592 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.041 12.768 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.609 13.082 0.338 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.240 12.202 0.960 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.212 10.650 2.895 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.571 12.314 3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.882 11.117 3.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.968 9.851 0.648 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.639 10.315 1.047 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.868 10.946 -0.428 1.00 0.00 H new ATOM 379 N ARG A 29 -6.496 15.322 -0.427 1.00 0.00 N ATOM 380 CA ARG A 29 -5.886 15.905 -1.619 1.00 0.00 C ATOM 381 C ARG A 29 -5.141 17.191 -1.267 1.00 0.00 C ATOM 382 O ARG A 29 -4.261 17.632 -2.004 1.00 0.00 O ATOM 383 CB ARG A 29 -6.974 16.203 -2.657 1.00 0.00 C ATOM 384 CG ARG A 29 -6.418 17.117 -3.754 1.00 0.00 C ATOM 385 CD ARG A 29 -7.513 17.392 -4.789 1.00 0.00 C ATOM 386 NE ARG A 29 -7.077 18.425 -5.723 1.00 0.00 N ATOM 387 CZ ARG A 29 -7.936 19.308 -6.225 1.00 0.00 C ATOM 388 NH1 ARG A 29 -9.196 19.262 -5.886 1.00 0.00 N ATOM 389 NH2 ARG A 29 -7.518 20.223 -7.055 1.00 0.00 N ATOM 0 H ARG A 29 -7.515 15.286 -0.450 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.171 15.193 -2.032 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.334 15.272 -3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.828 16.679 -2.174 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.069 18.054 -3.320 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.559 16.648 -4.233 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.748 16.477 -5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.427 17.708 -4.287 1.00 0.00 H new ATOM 0 HE ARG A 29 -6.095 18.471 -5.996 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -9.523 18.548 -5.235 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -9.853 19.940 -6.272 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.533 20.261 -7.319 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.176 20.901 -7.441 1.00 0.00 H new ATOM 403 N GLU A 30 -5.509 17.792 -0.141 1.00 0.00 N ATOM 404 CA GLU A 30 -4.877 19.034 0.298 1.00 0.00 C ATOM 405 C GLU A 30 -3.596 18.740 1.067 1.00 0.00 C ATOM 406 O GLU A 30 -2.720 19.597 1.189 1.00 0.00 O ATOM 407 CB GLU A 30 -5.838 19.820 1.196 1.00 0.00 C ATOM 408 CG GLU A 30 -5.910 21.275 0.729 1.00 0.00 C ATOM 409 CD GLU A 30 -6.894 22.050 1.602 1.00 0.00 C ATOM 410 OE1 GLU A 30 -6.760 21.985 2.812 1.00 0.00 O ATOM 411 OE2 GLU A 30 -7.767 22.696 1.046 1.00 0.00 O ATOM 0 H GLU A 30 -6.237 17.443 0.482 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.633 19.626 -0.584 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.830 19.369 1.165 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.500 19.777 2.231 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.922 21.733 0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.224 21.317 -0.314 1.00 0.00 H new ATOM 418 N ILE A 31 -3.502 17.527 1.594 1.00 0.00 N ATOM 419 CA ILE A 31 -2.333 17.125 2.365 1.00 0.00 C ATOM 420 C ILE A 31 -1.318 16.413 1.495 1.00 0.00 C ATOM 421 O ILE A 31 -0.128 16.727 1.507 1.00 0.00 O ATOM 422 CB ILE A 31 -2.763 16.187 3.485 1.00 0.00 C ATOM 423 CG1 ILE A 31 -3.845 16.868 4.317 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.558 15.856 4.364 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.585 15.824 5.156 1.00 0.00 C ATOM 0 H ILE A 31 -4.218 16.806 1.503 1.00 0.00 H new ATOM 0 HA ILE A 31 -1.873 18.024 2.774 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.158 15.263 3.064 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.398 17.620 4.967 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.546 17.387 3.664 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.866 15.185 5.166 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.789 15.373 3.761 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.158 16.774 4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.357 16.314 5.749 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.046 15.088 4.497 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.880 15.325 5.820 1.00 0.00 H new ATOM 437 N THR A 32 -1.805 15.435 0.765 1.00 0.00 N ATOM 438 CA THR A 32 -0.957 14.636 -0.102 1.00 0.00 C ATOM 439 C THR A 32 -0.775 15.295 -1.461 1.00 0.00 C ATOM 440 O THR A 32 0.307 15.242 -2.045 1.00 0.00 O ATOM 441 CB THR A 32 -1.603 13.274 -0.294 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.589 13.377 -1.310 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.264 12.835 1.009 1.00 0.00 C ATOM 0 H THR A 32 -2.790 15.170 0.752 1.00 0.00 H new ATOM 0 HA THR A 32 0.024 14.540 0.364 1.00 0.00 H new ATOM 0 HB THR A 32 -0.847 12.542 -0.579 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.363 13.869 -0.966 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.727 11.858 0.871 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.512 12.772 1.795 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.026 13.561 1.293 1.00 0.00 H new ATOM 451 N GLY A 33 -1.836 15.913 -1.966 1.00 0.00 N ATOM 452 CA GLY A 33 -1.761 16.569 -3.265 1.00 0.00 C ATOM 453 C GLY A 33 -1.951 15.562 -4.391 1.00 0.00 C ATOM 454 O GLY A 33 -1.317 15.658 -5.440 1.00 0.00 O ATOM 0 H GLY A 33 -2.744 15.974 -1.505 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.525 17.344 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.796 17.064 -3.372 1.00 0.00 H new ATOM 458 N ILE A 34 -2.820 14.587 -4.155 1.00 0.00 N ATOM 459 CA ILE A 34 -3.085 13.553 -5.146 1.00 0.00 C ATOM 460 C ILE A 34 -4.345 13.889 -5.940 1.00 0.00 C ATOM 461 O ILE A 34 -5.306 14.435 -5.395 1.00 0.00 O ATOM 462 CB ILE A 34 -3.257 12.204 -4.447 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.110 12.003 -3.437 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.274 11.086 -5.492 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.064 11.019 -3.954 1.00 0.00 C ATOM 0 H ILE A 34 -3.351 14.491 -3.289 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.242 13.500 -5.835 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.202 12.180 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.636 12.962 -3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.516 11.639 -2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.397 10.124 -4.994 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.103 11.246 -6.182 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.335 11.091 -6.045 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.273 10.906 -3.212 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.533 10.052 -4.135 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.638 11.396 -4.884 1.00 0.00 H new ATOM 477 N GLN A 35 -4.334 13.567 -7.230 1.00 0.00 N ATOM 478 CA GLN A 35 -5.480 13.846 -8.090 1.00 0.00 C ATOM 479 C GLN A 35 -6.112 12.549 -8.592 1.00 0.00 C ATOM 480 O GLN A 35 -6.782 12.534 -9.625 1.00 0.00 O ATOM 481 CB GLN A 35 -5.043 14.704 -9.280 1.00 0.00 C ATOM 482 CG GLN A 35 -3.888 15.615 -8.855 1.00 0.00 C ATOM 483 CD GLN A 35 -3.487 16.528 -10.009 1.00 0.00 C ATOM 484 OE1 GLN A 35 -3.931 17.675 -10.077 1.00 0.00 O ATOM 485 NE2 GLN A 35 -2.666 16.090 -10.924 1.00 0.00 N ATOM 0 H GLN A 35 -3.550 13.116 -7.701 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.223 14.389 -7.505 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.732 14.066 -10.107 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.881 15.303 -9.637 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.185 16.214 -7.994 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -3.035 15.012 -8.545 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.299 15.140 -10.867 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -2.392 16.698 -11.696 1.00 0.00 H new ATOM 494 N ASP A 36 -5.894 11.463 -7.855 1.00 0.00 N ATOM 495 CA ASP A 36 -6.448 10.168 -8.234 1.00 0.00 C ATOM 496 C ASP A 36 -7.484 9.713 -7.208 1.00 0.00 C ATOM 497 O ASP A 36 -7.227 8.808 -6.414 1.00 0.00 O ATOM 498 CB ASP A 36 -5.328 9.129 -8.323 1.00 0.00 C ATOM 499 CG ASP A 36 -4.997 8.842 -9.785 1.00 0.00 C ATOM 500 OD1 ASP A 36 -4.803 9.790 -10.526 1.00 0.00 O ATOM 501 OD2 ASP A 36 -4.943 7.675 -10.140 1.00 0.00 O ATOM 0 H ASP A 36 -5.341 11.454 -6.998 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.931 10.267 -9.206 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.441 9.494 -7.806 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.633 8.210 -7.823 1.00 0.00 H new ATOM 506 N PRO A 37 -8.639 10.326 -7.207 1.00 0.00 N ATOM 507 CA PRO A 37 -9.732 9.990 -6.256 1.00 0.00 C ATOM 508 C PRO A 37 -9.786 8.507 -5.933 1.00 0.00 C ATOM 509 O PRO A 37 -10.285 8.099 -4.886 1.00 0.00 O ATOM 510 CB PRO A 37 -10.973 10.435 -7.009 1.00 0.00 C ATOM 511 CG PRO A 37 -10.531 11.612 -7.817 1.00 0.00 C ATOM 512 CD PRO A 37 -9.042 11.408 -8.121 1.00 0.00 C ATOM 0 HA PRO A 37 -9.608 10.471 -5.286 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.355 9.638 -7.648 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.776 10.706 -6.323 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.107 11.686 -8.739 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.690 12.540 -7.267 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.881 11.131 -9.163 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.469 12.318 -7.941 1.00 0.00 H new ATOM 520 N SER A 38 -9.263 7.715 -6.844 1.00 0.00 N ATOM 521 CA SER A 38 -9.238 6.268 -6.671 1.00 0.00 C ATOM 522 C SER A 38 -8.232 5.868 -5.594 1.00 0.00 C ATOM 523 O SER A 38 -8.567 5.143 -4.651 1.00 0.00 O ATOM 524 CB SER A 38 -8.865 5.593 -7.992 1.00 0.00 C ATOM 525 OG SER A 38 -9.702 4.463 -8.196 1.00 0.00 O ATOM 0 H SER A 38 -8.847 8.044 -7.715 1.00 0.00 H new ATOM 0 HA SER A 38 -10.231 5.943 -6.360 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.977 6.296 -8.817 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.819 5.287 -7.974 1.00 0.00 H new ATOM 0 HG SER A 38 -9.466 4.030 -9.043 1.00 0.00 H new ATOM 531 N PHE A 39 -6.998 6.347 -5.728 1.00 0.00 N ATOM 532 CA PHE A 39 -5.971 6.024 -4.760 1.00 0.00 C ATOM 533 C PHE A 39 -6.262 6.752 -3.447 1.00 0.00 C ATOM 534 O PHE A 39 -5.927 6.270 -2.356 1.00 0.00 O ATOM 535 CB PHE A 39 -4.605 6.397 -5.360 1.00 0.00 C ATOM 536 CG PHE A 39 -3.747 7.118 -4.365 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.162 8.340 -3.848 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.523 6.567 -3.973 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.362 9.017 -2.941 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.720 7.249 -3.061 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.145 8.478 -2.550 1.00 0.00 C ATOM 0 H PHE A 39 -6.694 6.953 -6.490 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.958 4.958 -4.533 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.095 5.494 -5.695 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.752 7.025 -6.239 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.108 8.762 -4.153 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.202 5.618 -4.375 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.686 9.965 -2.538 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.774 6.830 -2.751 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.523 9.011 -1.847 1.00 0.00 H new ATOM 551 N LEU A 40 -6.930 7.902 -3.558 1.00 0.00 N ATOM 552 CA LEU A 40 -7.298 8.672 -2.380 1.00 0.00 C ATOM 553 C LEU A 40 -8.384 7.921 -1.630 1.00 0.00 C ATOM 554 O LEU A 40 -8.294 7.711 -0.421 1.00 0.00 O ATOM 555 CB LEU A 40 -7.805 10.063 -2.779 1.00 0.00 C ATOM 556 CG LEU A 40 -6.622 10.946 -3.201 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.636 11.171 -4.717 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.707 12.298 -2.489 1.00 0.00 C ATOM 0 H LEU A 40 -7.222 8.313 -4.445 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.422 8.801 -1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.518 9.979 -3.599 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.333 10.521 -1.943 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.696 10.441 -2.925 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.791 11.799 -4.999 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.562 10.211 -5.228 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.565 11.663 -5.003 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.866 12.922 -2.791 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.640 12.793 -2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.675 12.144 -1.410 1.00 0.00 H new ATOM 570 N HIS A 41 -9.398 7.490 -2.373 1.00 0.00 N ATOM 571 CA HIS A 41 -10.486 6.728 -1.785 1.00 0.00 C ATOM 572 C HIS A 41 -9.937 5.429 -1.215 1.00 0.00 C ATOM 573 O HIS A 41 -10.484 4.877 -0.260 1.00 0.00 O ATOM 574 CB HIS A 41 -11.547 6.419 -2.846 1.00 0.00 C ATOM 575 CG HIS A 41 -12.815 5.966 -2.174 1.00 0.00 C ATOM 576 ND1 HIS A 41 -13.297 4.672 -2.298 1.00 0.00 N ATOM 577 CD2 HIS A 41 -13.715 6.625 -1.374 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.439 4.593 -1.590 1.00 0.00 C ATOM 579 NE2 HIS A 41 -14.740 5.756 -1.006 1.00 0.00 N ATOM 0 H HIS A 41 -9.486 7.655 -3.376 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.946 7.313 -0.989 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.740 7.305 -3.451 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.185 5.645 -3.522 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -13.640 7.660 -1.075 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -15.039 3.699 -1.505 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -15.547 5.963 -0.417 1.00 0.00 H new ATOM 587 N GLU A 42 -8.832 4.956 -1.796 1.00 0.00 N ATOM 588 CA GLU A 42 -8.212 3.731 -1.316 1.00 0.00 C ATOM 589 C GLU A 42 -7.697 3.955 0.094 1.00 0.00 C ATOM 590 O GLU A 42 -7.950 3.158 0.998 1.00 0.00 O ATOM 591 CB GLU A 42 -7.058 3.322 -2.233 1.00 0.00 C ATOM 592 CG GLU A 42 -6.573 1.926 -1.839 1.00 0.00 C ATOM 593 CD GLU A 42 -6.280 1.102 -3.087 1.00 0.00 C ATOM 594 OE1 GLU A 42 -7.179 0.950 -3.898 1.00 0.00 O ATOM 595 OE2 GLU A 42 -5.161 0.633 -3.214 1.00 0.00 O ATOM 0 H GLU A 42 -8.359 5.397 -2.585 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.952 2.930 -1.315 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.385 3.326 -3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.242 4.040 -2.152 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.675 2.004 -1.226 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.330 1.427 -1.234 1.00 0.00 H new ATOM 602 N ALA A 43 -6.981 5.057 0.275 1.00 0.00 N ATOM 603 CA ALA A 43 -6.441 5.394 1.586 1.00 0.00 C ATOM 604 C ALA A 43 -7.562 5.608 2.599 1.00 0.00 C ATOM 605 O ALA A 43 -7.512 5.086 3.714 1.00 0.00 O ATOM 606 CB ALA A 43 -5.616 6.670 1.489 1.00 0.00 C ATOM 0 H ALA A 43 -6.762 5.727 -0.462 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.816 4.565 1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.214 6.919 2.471 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.795 6.520 0.788 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.248 7.486 1.138 1.00 0.00 H new ATOM 612 N LEU A 44 -8.566 6.387 2.209 1.00 0.00 N ATOM 613 CA LEU A 44 -9.688 6.674 3.098 1.00 0.00 C ATOM 614 C LEU A 44 -10.326 5.376 3.575 1.00 0.00 C ATOM 615 O LEU A 44 -10.669 5.232 4.748 1.00 0.00 O ATOM 616 CB LEU A 44 -10.738 7.522 2.367 1.00 0.00 C ATOM 617 CG LEU A 44 -10.432 9.016 2.537 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.406 9.379 4.023 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.073 9.336 1.910 1.00 0.00 C ATOM 0 H LEU A 44 -8.627 6.828 1.291 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.315 7.228 3.959 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.749 7.265 1.308 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.731 7.301 2.759 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.209 9.597 2.040 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.188 10.441 4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.376 9.159 4.468 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.635 8.796 4.527 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.857 10.397 2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.298 8.749 2.403 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.095 9.089 0.848 1.00 0.00 H new ATOM 631 N LYS A 45 -10.483 4.437 2.652 1.00 0.00 N ATOM 632 CA LYS A 45 -11.083 3.149 2.972 1.00 0.00 C ATOM 633 C LYS A 45 -10.104 2.275 3.758 1.00 0.00 C ATOM 634 O LYS A 45 -10.515 1.411 4.532 1.00 0.00 O ATOM 635 CB LYS A 45 -11.505 2.456 1.668 1.00 0.00 C ATOM 636 CG LYS A 45 -11.385 0.933 1.793 1.00 0.00 C ATOM 637 CD LYS A 45 -9.973 0.495 1.389 1.00 0.00 C ATOM 638 CE LYS A 45 -9.674 -0.879 1.991 1.00 0.00 C ATOM 639 NZ LYS A 45 -8.259 -1.251 1.702 1.00 0.00 N ATOM 0 H LYS A 45 -10.204 4.543 1.677 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.961 3.305 3.599 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.533 2.725 1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.881 2.808 0.846 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.594 0.624 2.817 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.124 0.446 1.157 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.890 0.454 0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -9.241 1.224 1.737 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.844 -0.861 3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.350 -1.626 1.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.055 -2.185 2.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.112 -1.284 0.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.622 -0.543 2.120 1.00 0.00 H new ATOM 653 N ALA A 46 -8.806 2.499 3.558 1.00 0.00 N ATOM 654 CA ALA A 46 -7.795 1.712 4.255 1.00 0.00 C ATOM 655 C ALA A 46 -7.606 2.205 5.685 1.00 0.00 C ATOM 656 O ALA A 46 -7.156 1.455 6.553 1.00 0.00 O ATOM 657 CB ALA A 46 -6.462 1.800 3.508 1.00 0.00 C ATOM 0 H ALA A 46 -8.435 3.210 2.927 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.134 0.677 4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.711 1.210 4.033 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.585 1.413 2.497 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.139 2.840 3.461 1.00 0.00 H new ATOM 663 N SER A 47 -7.942 3.468 5.927 1.00 0.00 N ATOM 664 CA SER A 47 -7.793 4.042 7.259 1.00 0.00 C ATOM 665 C SER A 47 -9.107 3.981 8.036 1.00 0.00 C ATOM 666 O SER A 47 -9.275 4.669 9.042 1.00 0.00 O ATOM 667 CB SER A 47 -7.324 5.492 7.148 1.00 0.00 C ATOM 668 OG SER A 47 -5.918 5.543 7.356 1.00 0.00 O ATOM 0 H SER A 47 -8.316 4.108 5.226 1.00 0.00 H new ATOM 0 HA SER A 47 -7.050 3.457 7.801 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.574 5.894 6.166 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.836 6.110 7.885 1.00 0.00 H new ATOM 0 HG SER A 47 -5.546 4.638 7.301 1.00 0.00 H new ATOM 674 N ASN A 48 -10.029 3.146 7.569 1.00 0.00 N ATOM 675 CA ASN A 48 -11.321 2.993 8.233 1.00 0.00 C ATOM 676 C ASN A 48 -12.100 4.306 8.234 1.00 0.00 C ATOM 677 O ASN A 48 -12.993 4.507 9.057 1.00 0.00 O ATOM 678 CB ASN A 48 -11.111 2.523 9.675 1.00 0.00 C ATOM 679 CG ASN A 48 -11.611 1.090 9.835 1.00 0.00 C ATOM 680 OD1 ASN A 48 -12.792 0.816 9.620 1.00 0.00 O ATOM 681 ND2 ASN A 48 -10.778 0.156 10.200 1.00 0.00 N ATOM 0 H ASN A 48 -9.908 2.567 6.738 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.898 2.250 7.682 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.054 2.579 9.934 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.643 3.181 10.362 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -11.104 -0.804 10.308 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.800 0.386 10.377 1.00 0.00 H new ATOM 688 N GLY A 49 -11.761 5.194 7.305 1.00 0.00 N ATOM 689 CA GLY A 49 -12.443 6.482 7.210 1.00 0.00 C ATOM 690 C GLY A 49 -11.591 7.602 7.799 1.00 0.00 C ATOM 691 O GLY A 49 -11.757 8.768 7.444 1.00 0.00 O ATOM 0 H GLY A 49 -11.026 5.049 6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.666 6.702 6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.396 6.431 7.736 1.00 0.00 H new ATOM 695 N ASP A 50 -10.676 7.244 8.692 1.00 0.00 N ATOM 696 CA ASP A 50 -9.804 8.238 9.305 1.00 0.00 C ATOM 697 C ASP A 50 -8.934 8.894 8.240 1.00 0.00 C ATOM 698 O ASP A 50 -8.229 8.212 7.497 1.00 0.00 O ATOM 699 CB ASP A 50 -8.920 7.579 10.365 1.00 0.00 C ATOM 700 CG ASP A 50 -8.233 8.649 11.207 1.00 0.00 C ATOM 701 OD1 ASP A 50 -7.351 9.311 10.685 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.599 8.791 12.362 1.00 0.00 O ATOM 0 H ASP A 50 -10.520 6.286 9.005 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.420 9.001 9.782 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.523 6.933 11.003 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.173 6.946 9.886 1.00 0.00 H new ATOM 707 N ILE A 51 -9.001 10.217 8.156 1.00 0.00 N ATOM 708 CA ILE A 51 -8.226 10.944 7.158 1.00 0.00 C ATOM 709 C ILE A 51 -6.750 11.003 7.545 1.00 0.00 C ATOM 710 O ILE A 51 -5.886 10.593 6.770 1.00 0.00 O ATOM 711 CB ILE A 51 -8.800 12.359 6.980 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.591 12.826 5.535 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.111 13.344 7.930 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.590 13.936 5.212 1.00 0.00 C ATOM 0 H ILE A 51 -9.577 10.803 8.760 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.297 10.413 6.209 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.865 12.329 7.210 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.572 13.189 5.402 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -8.724 11.990 4.848 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.531 14.340 7.789 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.269 13.026 8.961 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.042 13.368 7.717 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.443 14.270 4.185 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.605 13.557 5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.435 14.774 5.892 1.00 0.00 H new ATOM 726 N THR A 52 -6.459 11.510 8.737 1.00 0.00 N ATOM 727 CA THR A 52 -5.077 11.604 9.186 1.00 0.00 C ATOM 728 C THR A 52 -4.329 10.322 8.853 1.00 0.00 C ATOM 729 O THR A 52 -3.283 10.345 8.208 1.00 0.00 O ATOM 730 CB THR A 52 -5.013 11.838 10.692 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.485 13.144 10.995 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.562 11.690 11.148 1.00 0.00 C ATOM 0 H THR A 52 -7.151 11.858 9.401 1.00 0.00 H new ATOM 0 HA THR A 52 -4.613 12.446 8.672 1.00 0.00 H new ATOM 0 HB THR A 52 -5.639 11.111 11.209 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.444 13.290 11.963 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.500 11.855 12.224 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.208 10.686 10.914 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.942 12.423 10.632 1.00 0.00 H new ATOM 740 N GLN A 53 -4.872 9.197 9.295 1.00 0.00 N ATOM 741 CA GLN A 53 -4.239 7.919 9.025 1.00 0.00 C ATOM 742 C GLN A 53 -4.092 7.731 7.522 1.00 0.00 C ATOM 743 O GLN A 53 -2.991 7.507 7.023 1.00 0.00 O ATOM 744 CB GLN A 53 -5.069 6.781 9.613 1.00 0.00 C ATOM 745 CG GLN A 53 -5.058 6.874 11.139 1.00 0.00 C ATOM 746 CD GLN A 53 -5.637 5.599 11.738 1.00 0.00 C ATOM 747 OE1 GLN A 53 -6.611 4.987 11.125 1.00 0.00 O flip ATOM 748 NE2 GLN A 53 -5.191 5.148 12.794 1.00 0.00 N flip ATOM 0 H GLN A 53 -5.736 9.144 9.834 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.253 7.906 9.490 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.093 6.835 9.243 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.665 5.820 9.294 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.039 7.024 11.496 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.640 7.736 11.464 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.429 5.628 13.272 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.584 4.294 13.190 1.00 0.00 H new ATOM 757 N ALA A 54 -5.204 7.849 6.800 1.00 0.00 N ATOM 758 CA ALA A 54 -5.171 7.704 5.352 1.00 0.00 C ATOM 759 C ALA A 54 -3.931 8.388 4.817 1.00 0.00 C ATOM 760 O ALA A 54 -3.139 7.800 4.082 1.00 0.00 O ATOM 761 CB ALA A 54 -6.422 8.330 4.730 1.00 0.00 C ATOM 0 H ALA A 54 -6.126 8.042 7.190 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.148 6.645 5.093 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.386 8.215 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.310 7.831 5.118 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.462 9.390 4.982 1.00 0.00 H new ATOM 767 N VAL A 55 -3.762 9.625 5.227 1.00 0.00 N ATOM 768 CA VAL A 55 -2.601 10.397 4.826 1.00 0.00 C ATOM 769 C VAL A 55 -1.351 9.581 5.087 1.00 0.00 C ATOM 770 O VAL A 55 -0.603 9.236 4.172 1.00 0.00 O ATOM 771 CB VAL A 55 -2.540 11.688 5.642 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.468 12.611 5.076 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.900 12.388 5.600 1.00 0.00 C ATOM 0 H VAL A 55 -4.412 10.120 5.838 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.671 10.641 3.766 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.291 11.446 6.675 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.431 13.529 5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.499 12.113 5.119 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.706 12.852 4.040 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.854 13.308 6.183 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.156 12.625 4.567 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.661 11.730 6.020 1.00 0.00 H new ATOM 783 N SER A 56 -1.160 9.260 6.350 1.00 0.00 N ATOM 784 CA SER A 56 -0.018 8.464 6.770 1.00 0.00 C ATOM 785 C SER A 56 0.220 7.323 5.789 1.00 0.00 C ATOM 786 O SER A 56 1.343 7.101 5.341 1.00 0.00 O ATOM 787 CB SER A 56 -0.270 7.907 8.168 1.00 0.00 C ATOM 788 OG SER A 56 0.974 7.568 8.773 1.00 0.00 O ATOM 0 H SER A 56 -1.782 9.538 7.109 1.00 0.00 H new ATOM 0 HA SER A 56 0.869 9.097 6.789 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.794 8.644 8.776 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.911 7.027 8.111 1.00 0.00 H new ATOM 0 HG SER A 56 0.814 7.212 9.672 1.00 0.00 H new ATOM 794 N LEU A 57 -0.848 6.608 5.459 1.00 0.00 N ATOM 795 CA LEU A 57 -0.746 5.493 4.525 1.00 0.00 C ATOM 796 C LEU A 57 -0.307 5.973 3.153 1.00 0.00 C ATOM 797 O LEU A 57 0.314 5.234 2.389 1.00 0.00 O ATOM 798 CB LEU A 57 -2.103 4.804 4.386 1.00 0.00 C ATOM 799 CG LEU A 57 -2.405 3.997 5.644 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.947 4.926 6.725 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.452 2.929 5.317 1.00 0.00 C ATOM 0 H LEU A 57 -1.787 6.777 5.820 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.006 4.796 4.917 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.883 5.547 4.224 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.101 4.149 3.515 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.493 3.519 6.001 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.163 4.350 7.625 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.205 5.691 6.953 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.861 5.402 6.371 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.672 2.349 6.213 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.364 3.410 4.963 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.067 2.267 4.542 1.00 0.00 H new ATOM 813 N LEU A 58 -0.671 7.201 2.834 1.00 0.00 N ATOM 814 CA LEU A 58 -0.347 7.760 1.525 1.00 0.00 C ATOM 815 C LEU A 58 0.998 8.481 1.492 1.00 0.00 C ATOM 816 O LEU A 58 1.489 8.821 0.415 1.00 0.00 O ATOM 817 CB LEU A 58 -1.451 8.717 1.071 1.00 0.00 C ATOM 818 CG LEU A 58 -2.786 7.964 1.034 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.942 8.964 0.923 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.816 7.013 -0.170 1.00 0.00 C ATOM 0 H LEU A 58 -1.186 7.828 3.452 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.273 6.915 0.841 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.517 9.565 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.218 9.118 0.085 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.893 7.386 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.889 8.424 0.897 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.929 9.632 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.832 9.548 0.009 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.767 6.481 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.701 7.587 -1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.001 6.295 -0.087 1.00 0.00 H new ATOM 832 N THR A 59 1.598 8.722 2.647 1.00 0.00 N ATOM 833 CA THR A 59 2.887 9.412 2.668 1.00 0.00 C ATOM 834 C THR A 59 3.991 8.536 3.259 1.00 0.00 C ATOM 835 O THR A 59 5.169 8.881 3.182 1.00 0.00 O ATOM 836 CB THR A 59 2.785 10.716 3.464 1.00 0.00 C ATOM 837 OG1 THR A 59 3.969 10.897 4.230 1.00 0.00 O ATOM 838 CG2 THR A 59 1.580 10.656 4.395 1.00 0.00 C ATOM 0 H THR A 59 1.229 8.460 3.561 1.00 0.00 H new ATOM 0 HA THR A 59 3.149 9.636 1.634 1.00 0.00 H new ATOM 0 HB THR A 59 2.666 11.552 2.775 1.00 0.00 H new ATOM 0 HG1 THR A 59 3.905 11.732 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.510 11.585 4.960 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.672 10.520 3.807 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.694 9.820 5.085 1.00 0.00 H new ATOM 1457 N ASP A 101 16.952 50.362 -3.381 1.00 0.00 N ATOM 1458 CA ASP A 101 18.026 50.229 -4.361 1.00 0.00 C ATOM 1459 C ASP A 101 19.336 49.800 -3.710 1.00 0.00 C ATOM 1460 O ASP A 101 19.853 48.708 -3.986 1.00 0.00 O ATOM 1461 CB ASP A 101 18.229 51.570 -5.062 1.00 0.00 C ATOM 1462 CG ASP A 101 18.305 51.365 -6.571 1.00 0.00 C ATOM 1463 OD1 ASP A 101 17.570 50.531 -7.073 1.00 0.00 O ATOM 1464 OD2 ASP A 101 19.096 52.047 -7.204 1.00 0.00 O ATOM 0 HA ASP A 101 17.739 49.459 -5.077 1.00 0.00 H new ATOM 0 HB2 ASP A 101 17.408 52.244 -4.819 1.00 0.00 H new ATOM 0 HB3 ASP A 101 19.144 52.041 -4.704 1.00 0.00 H new ATOM 1469 N LEU A 102 19.872 50.637 -2.824 1.00 0.00 N ATOM 1470 CA LEU A 102 21.111 50.273 -2.162 1.00 0.00 C ATOM 1471 C LEU A 102 20.817 49.359 -0.999 1.00 0.00 C ATOM 1472 O LEU A 102 21.696 48.677 -0.531 1.00 0.00 O ATOM 1473 CB LEU A 102 21.951 51.486 -1.701 1.00 0.00 C ATOM 1474 CG LEU A 102 21.145 52.481 -0.852 1.00 0.00 C ATOM 1475 CD1 LEU A 102 19.994 53.058 -1.671 1.00 0.00 C ATOM 1476 CD2 LEU A 102 20.604 51.793 0.401 1.00 0.00 C ATOM 0 H LEU A 102 19.480 51.540 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 102 21.721 49.755 -2.902 1.00 0.00 H new ATOM 0 HB2 LEU A 102 22.805 51.132 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 102 22.348 52.001 -2.576 1.00 0.00 H new ATOM 0 HG LEU A 102 21.804 53.294 -0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 102 19.429 53.762 -1.060 1.00 0.00 H new ATOM 0 HD12 LEU A 102 20.392 53.574 -2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 102 19.337 52.251 -1.995 1.00 0.00 H new ATOM 0 HD21 LEU A 102 20.035 52.510 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 102 19.956 50.966 0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 102 21.435 51.411 0.994 1.00 0.00 H new ATOM 1488 N GLN A 103 19.572 49.321 -0.553 1.00 0.00 N ATOM 1489 CA GLN A 103 19.218 48.439 0.547 1.00 0.00 C ATOM 1490 C GLN A 103 19.243 47.015 0.056 1.00 0.00 C ATOM 1491 O GLN A 103 19.651 46.094 0.765 1.00 0.00 O ATOM 1492 CB GLN A 103 17.827 48.774 1.078 1.00 0.00 C ATOM 1493 CG GLN A 103 17.947 49.366 2.484 1.00 0.00 C ATOM 1494 CD GLN A 103 18.024 48.245 3.515 1.00 0.00 C ATOM 1495 OE1 GLN A 103 18.509 47.084 3.166 1.00 0.00 O flip ATOM 1496 NE2 GLN A 103 17.633 48.431 4.667 1.00 0.00 N flip ATOM 0 H GLN A 103 18.804 49.878 -0.926 1.00 0.00 H new ATOM 0 HA GLN A 103 19.936 48.570 1.357 1.00 0.00 H new ATOM 0 HB2 GLN A 103 17.334 49.484 0.414 1.00 0.00 H new ATOM 0 HB3 GLN A 103 17.209 47.876 1.101 1.00 0.00 H new ATOM 0 HG2 GLN A 103 18.836 49.993 2.549 1.00 0.00 H new ATOM 0 HG3 GLN A 103 17.090 50.006 2.693 1.00 0.00 H new ATOM 0 HE21 GLN A 103 17.255 49.339 4.937 1.00 0.00 H new ATOM 0 HE22 GLN A 103 17.687 47.677 5.352 1.00 0.00 H new ATOM 1505 N ALA A 104 18.806 46.855 -1.172 1.00 0.00 N ATOM 1506 CA ALA A 104 18.771 45.556 -1.788 1.00 0.00 C ATOM 1507 C ALA A 104 20.176 45.124 -2.181 1.00 0.00 C ATOM 1508 O ALA A 104 20.606 44.021 -1.848 1.00 0.00 O ATOM 1509 CB ALA A 104 17.856 45.587 -3.009 1.00 0.00 C ATOM 0 H ALA A 104 18.469 47.615 -1.763 1.00 0.00 H new ATOM 0 HA ALA A 104 18.377 44.832 -1.075 1.00 0.00 H new ATOM 0 HB1 ALA A 104 17.833 44.600 -3.472 1.00 0.00 H new ATOM 0 HB2 ALA A 104 16.848 45.867 -2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 104 18.232 46.316 -3.727 1.00 0.00 H new ATOM 1515 N ALA A 105 20.902 46.004 -2.866 1.00 0.00 N ATOM 1516 CA ALA A 105 22.269 45.678 -3.253 1.00 0.00 C ATOM 1517 C ALA A 105 23.116 45.506 -1.994 1.00 0.00 C ATOM 1518 O ALA A 105 23.842 44.518 -1.836 1.00 0.00 O ATOM 1519 CB ALA A 105 22.851 46.792 -4.124 1.00 0.00 C ATOM 0 H ALA A 105 20.576 46.925 -3.158 1.00 0.00 H new ATOM 0 HA ALA A 105 22.272 44.752 -3.827 1.00 0.00 H new ATOM 0 HB1 ALA A 105 23.872 46.537 -4.407 1.00 0.00 H new ATOM 0 HB2 ALA A 105 22.244 46.907 -5.022 1.00 0.00 H new ATOM 0 HB3 ALA A 105 22.852 47.728 -3.565 1.00 0.00 H new ATOM 1525 N ILE A 106 22.997 46.476 -1.092 1.00 0.00 N ATOM 1526 CA ILE A 106 23.728 46.452 0.169 1.00 0.00 C ATOM 1527 C ILE A 106 23.483 45.157 0.913 1.00 0.00 C ATOM 1528 O ILE A 106 24.413 44.532 1.397 1.00 0.00 O ATOM 1529 CB ILE A 106 23.283 47.595 1.064 1.00 0.00 C ATOM 1530 CG1 ILE A 106 23.817 48.927 0.520 1.00 0.00 C ATOM 1531 CG2 ILE A 106 23.830 47.370 2.470 1.00 0.00 C ATOM 1532 CD1 ILE A 106 25.223 49.181 1.066 1.00 0.00 C ATOM 0 H ILE A 106 22.398 47.292 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 106 24.787 46.548 -0.070 1.00 0.00 H new ATOM 0 HB ILE A 106 22.194 47.630 1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 106 23.838 48.903 -0.570 1.00 0.00 H new ATOM 0 HG13 ILE A 106 23.152 49.741 0.808 1.00 0.00 H new ATOM 0 HG21 ILE A 106 23.514 48.187 3.118 1.00 0.00 H new ATOM 0 HG22 ILE A 106 23.448 46.427 2.862 1.00 0.00 H new ATOM 0 HG23 ILE A 106 24.919 47.334 2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 106 25.599 50.128 0.677 1.00 0.00 H new ATOM 0 HD12 ILE A 106 25.188 49.224 2.155 1.00 0.00 H new ATOM 0 HD13 ILE A 106 25.885 48.373 0.756 1.00 0.00 H new ATOM 1544 N ALA A 107 22.216 44.780 1.023 1.00 0.00 N ATOM 1545 CA ALA A 107 21.850 43.566 1.738 1.00 0.00 C ATOM 1546 C ALA A 107 22.289 42.325 0.970 1.00 0.00 C ATOM 1547 O ALA A 107 22.663 41.315 1.566 1.00 0.00 O ATOM 1548 CB ALA A 107 20.340 43.533 1.947 1.00 0.00 C ATOM 0 H ALA A 107 21.429 45.295 0.628 1.00 0.00 H new ATOM 0 HA ALA A 107 22.357 43.568 2.703 1.00 0.00 H new ATOM 0 HB1 ALA A 107 20.067 42.624 2.482 1.00 0.00 H new ATOM 0 HB2 ALA A 107 20.034 44.403 2.529 1.00 0.00 H new ATOM 0 HB3 ALA A 107 19.838 43.549 0.979 1.00 0.00 H new ATOM 1554 N LEU A 108 22.239 42.405 -0.353 1.00 0.00 N ATOM 1555 CA LEU A 108 22.636 41.279 -1.188 1.00 0.00 C ATOM 1556 C LEU A 108 24.142 41.065 -1.102 1.00 0.00 C ATOM 1557 O LEU A 108 24.642 39.973 -1.375 1.00 0.00 O ATOM 1558 CB LEU A 108 22.234 41.541 -2.640 1.00 0.00 C ATOM 1559 CG LEU A 108 22.454 40.275 -3.470 1.00 0.00 C ATOM 1560 CD1 LEU A 108 21.114 39.571 -3.689 1.00 0.00 C ATOM 1561 CD2 LEU A 108 23.057 40.653 -4.824 1.00 0.00 C ATOM 0 H LEU A 108 21.930 43.230 -0.868 1.00 0.00 H new ATOM 0 HA LEU A 108 22.130 40.382 -0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 108 21.188 41.843 -2.689 1.00 0.00 H new ATOM 0 HB3 LEU A 108 22.823 42.363 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 108 23.134 39.607 -2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 108 21.269 38.669 -4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 108 20.682 39.303 -2.725 1.00 0.00 H new ATOM 0 HD13 LEU A 108 20.434 40.239 -4.218 1.00 0.00 H new ATOM 0 HD21 LEU A 108 23.214 39.752 -5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 108 22.376 41.320 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 108 24.011 41.157 -4.669 1.00 0.00 H new ATOM 1573 N SER A 109 24.859 42.119 -0.730 1.00 0.00 N ATOM 1574 CA SER A 109 26.313 42.045 -0.619 1.00 0.00 C ATOM 1575 C SER A 109 26.757 42.040 0.840 1.00 0.00 C ATOM 1576 O SER A 109 27.884 41.660 1.160 1.00 0.00 O ATOM 1577 CB SER A 109 26.924 43.250 -1.319 1.00 0.00 C ATOM 1578 OG SER A 109 27.540 42.833 -2.531 1.00 0.00 O ATOM 0 H SER A 109 24.462 43.030 -0.501 1.00 0.00 H new ATOM 0 HA SER A 109 26.648 41.118 -1.084 1.00 0.00 H new ATOM 0 HB2 SER A 109 26.153 43.992 -1.527 1.00 0.00 H new ATOM 0 HB3 SER A 109 27.659 43.727 -0.670 1.00 0.00 H new ATOM 0 HG SER A 109 27.932 43.609 -2.983 1.00 0.00 H new ATOM 1584 N LEU A 110 25.869 42.483 1.709 1.00 0.00 N ATOM 1585 CA LEU A 110 26.163 42.554 3.134 1.00 0.00 C ATOM 1586 C LEU A 110 25.719 41.278 3.825 1.00 0.00 C ATOM 1587 O LEU A 110 26.258 40.891 4.861 1.00 0.00 O ATOM 1588 CB LEU A 110 25.429 43.751 3.749 1.00 0.00 C ATOM 1589 CG LEU A 110 25.493 43.662 5.272 1.00 0.00 C ATOM 1590 CD1 LEU A 110 26.954 43.653 5.716 1.00 0.00 C ATOM 1591 CD2 LEU A 110 24.778 44.871 5.877 1.00 0.00 C ATOM 0 H LEU A 110 24.934 42.801 1.455 1.00 0.00 H new ATOM 0 HA LEU A 110 27.238 42.674 3.268 1.00 0.00 H new ATOM 0 HB2 LEU A 110 25.882 44.682 3.409 1.00 0.00 H new ATOM 0 HB3 LEU A 110 24.390 43.763 3.418 1.00 0.00 H new ATOM 0 HG LEU A 110 25.007 42.747 5.610 1.00 0.00 H new ATOM 0 HD11 LEU A 110 27.004 43.590 6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 110 27.462 42.793 5.279 1.00 0.00 H new ATOM 0 HD13 LEU A 110 27.441 44.570 5.384 1.00 0.00 H new ATOM 0 HD21 LEU A 110 24.821 44.812 6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 110 25.266 45.787 5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 110 23.737 44.877 5.555 1.00 0.00 H new