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= -0.111 X(o=-0.11,f=-0.071) USER MOD Single : A 32 THR OG1 : rot -76:sc= -2.31! USER MOD Single : A 35 GLN : amide:sc= -0.0102 X(o=-0.01,f=-0.2) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0675 USER MOD Single : A 41 HIS : no HD1:sc= -11.9! C(o=-12!,f=-14!) USER MOD Single : A 45 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0894) USER MOD Single : A 47 SER OG : rot 173:sc= -0.0486 USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -3.66! C(o=-3.7!,f=-15!) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 14:sc= 0.892 USER MOD Single : A 103 GLN : amide:sc= -0.0224 K(o=-0.022,f=-1.6!) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.604 17.542 1.918 1.00 0.00 N ATOM 344 CA GLN A 27 -8.550 17.324 2.903 1.00 0.00 C ATOM 345 C GLN A 27 -7.481 16.367 2.380 1.00 0.00 C ATOM 346 O GLN A 27 -6.325 16.756 2.226 1.00 0.00 O ATOM 347 CB GLN A 27 -9.146 16.764 4.192 1.00 0.00 C ATOM 348 CG GLN A 27 -9.680 17.911 5.052 1.00 0.00 C ATOM 349 CD GLN A 27 -8.528 18.589 5.787 1.00 0.00 C ATOM 350 OE1 GLN A 27 -8.269 19.773 5.577 1.00 0.00 O ATOM 351 NE2 GLN A 27 -7.817 17.902 6.641 1.00 0.00 N ATOM 0 HA GLN A 27 -8.079 18.287 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.950 16.066 3.959 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.388 16.206 4.742 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.200 18.636 4.425 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.407 17.531 5.770 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.035 16.920 6.813 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.044 18.347 7.136 1.00 0.00 H new ATOM 360 N LEU A 28 -7.854 15.114 2.114 1.00 0.00 N ATOM 361 CA LEU A 28 -6.868 14.150 1.623 1.00 0.00 C ATOM 362 C LEU A 28 -6.113 14.721 0.428 1.00 0.00 C ATOM 363 O LEU A 28 -4.884 14.672 0.381 1.00 0.00 O ATOM 364 CB LEU A 28 -7.514 12.812 1.224 1.00 0.00 C ATOM 365 CG LEU A 28 -9.013 12.978 0.969 1.00 0.00 C ATOM 366 CD1 LEU A 28 -9.425 12.151 -0.251 1.00 0.00 C ATOM 367 CD2 LEU A 28 -9.783 12.485 2.199 1.00 0.00 C ATOM 0 H LEU A 28 -8.801 14.751 2.225 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.175 13.961 2.443 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.030 12.424 0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.356 12.078 2.014 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.238 14.028 0.783 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -10.494 12.272 -0.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.871 12.492 -1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.205 11.099 -0.069 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.853 12.599 2.028 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.553 11.434 2.375 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.491 13.071 3.070 1.00 0.00 H new ATOM 379 N ARG A 29 -6.850 15.260 -0.539 1.00 0.00 N ATOM 380 CA ARG A 29 -6.219 15.828 -1.725 1.00 0.00 C ATOM 381 C ARG A 29 -5.423 17.087 -1.377 1.00 0.00 C ATOM 382 O ARG A 29 -4.516 17.473 -2.111 1.00 0.00 O ATOM 383 CB ARG A 29 -7.283 16.148 -2.785 1.00 0.00 C ATOM 384 CG ARG A 29 -7.648 17.635 -2.740 1.00 0.00 C ATOM 385 CD ARG A 29 -8.810 17.901 -3.701 1.00 0.00 C ATOM 386 NE ARG A 29 -8.318 18.507 -4.933 1.00 0.00 N ATOM 387 CZ ARG A 29 -8.906 18.263 -6.101 1.00 0.00 C ATOM 388 NH1 ARG A 29 -9.940 17.469 -6.159 1.00 0.00 N ATOM 389 NH2 ARG A 29 -8.448 18.820 -7.191 1.00 0.00 N ATOM 0 H ARG A 29 -7.868 15.315 -0.526 1.00 0.00 H new ATOM 0 HA ARG A 29 -5.524 15.091 -2.127 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.909 15.888 -3.775 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.173 15.543 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.927 17.922 -1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -6.786 18.241 -3.017 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -9.325 16.967 -3.927 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.538 18.560 -3.229 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.510 19.128 -4.898 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -10.298 17.035 -5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.390 17.283 -7.055 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.640 19.441 -7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.898 18.633 -8.087 1.00 0.00 H new ATOM 403 N GLU A 30 -5.762 17.728 -0.262 1.00 0.00 N ATOM 404 CA GLU A 30 -5.056 18.943 0.145 1.00 0.00 C ATOM 405 C GLU A 30 -3.803 18.604 0.948 1.00 0.00 C ATOM 406 O GLU A 30 -2.888 19.419 1.063 1.00 0.00 O ATOM 407 CB GLU A 30 -5.972 19.831 0.991 1.00 0.00 C ATOM 408 CG GLU A 30 -6.905 20.624 0.072 1.00 0.00 C ATOM 409 CD GLU A 30 -6.218 21.909 -0.379 1.00 0.00 C ATOM 410 OE1 GLU A 30 -5.830 22.683 0.480 1.00 0.00 O ATOM 411 OE2 GLU A 30 -6.090 22.100 -1.577 1.00 0.00 O ATOM 0 H GLU A 30 -6.508 17.434 0.368 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.762 19.477 -0.759 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.555 19.219 1.679 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.376 20.513 1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.174 20.021 -0.795 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.831 20.861 0.596 1.00 0.00 H new ATOM 418 N ILE A 31 -3.772 17.401 1.508 1.00 0.00 N ATOM 419 CA ILE A 31 -2.631 16.969 2.308 1.00 0.00 C ATOM 420 C ILE A 31 -1.646 16.190 1.467 1.00 0.00 C ATOM 421 O ILE A 31 -0.431 16.298 1.631 1.00 0.00 O ATOM 422 CB ILE A 31 -3.113 16.073 3.442 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.054 16.866 4.335 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.911 15.592 4.252 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.710 15.932 5.353 1.00 0.00 C ATOM 0 H ILE A 31 -4.518 16.711 1.424 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.139 17.857 2.705 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.640 15.209 3.036 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.504 17.653 4.851 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.818 17.355 3.731 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.253 14.951 5.064 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -1.237 15.030 3.605 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.384 16.452 4.666 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.383 16.504 5.991 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -5.275 15.161 4.829 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.940 15.464 5.966 1.00 0.00 H new ATOM 437 N THR A 32 -2.195 15.387 0.589 1.00 0.00 N ATOM 438 CA THR A 32 -1.393 14.549 -0.278 1.00 0.00 C ATOM 439 C THR A 32 -1.160 15.227 -1.620 1.00 0.00 C ATOM 440 O THR A 32 -0.096 15.083 -2.221 1.00 0.00 O ATOM 441 CB THR A 32 -2.110 13.219 -0.481 1.00 0.00 C ATOM 442 OG1 THR A 32 -3.170 13.400 -1.408 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.676 12.736 0.855 1.00 0.00 C ATOM 0 H THR A 32 -3.202 15.294 0.453 1.00 0.00 H new ATOM 0 HA THR A 32 -0.422 14.380 0.187 1.00 0.00 H new ATOM 0 HB THR A 32 -1.409 12.477 -0.865 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.918 13.853 -0.965 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.189 11.785 0.710 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.863 12.605 1.569 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.381 13.473 1.240 1.00 0.00 H new ATOM 451 N GLY A 33 -2.160 15.962 -2.092 1.00 0.00 N ATOM 452 CA GLY A 33 -2.034 16.647 -3.375 1.00 0.00 C ATOM 453 C GLY A 33 -2.103 15.641 -4.511 1.00 0.00 C ATOM 454 O GLY A 33 -1.408 15.766 -5.519 1.00 0.00 O ATOM 0 H GLY A 33 -3.052 16.099 -1.617 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.830 17.384 -3.482 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.089 17.189 -3.416 1.00 0.00 H new ATOM 458 N ILE A 34 -2.933 14.627 -4.318 1.00 0.00 N ATOM 459 CA ILE A 34 -3.084 13.571 -5.305 1.00 0.00 C ATOM 460 C ILE A 34 -4.244 13.861 -6.251 1.00 0.00 C ATOM 461 O ILE A 34 -5.207 14.535 -5.886 1.00 0.00 O ATOM 462 CB ILE A 34 -3.328 12.249 -4.584 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.252 12.071 -3.493 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.310 11.103 -5.599 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.137 11.137 -3.951 1.00 0.00 C ATOM 0 H ILE A 34 -3.512 14.514 -3.486 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.171 13.515 -5.899 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.306 12.246 -4.102 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.831 13.043 -3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.712 11.673 -2.589 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.484 10.158 -5.084 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.093 11.262 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.340 11.072 -6.096 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.398 11.036 -3.156 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.555 10.158 -4.184 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.660 11.549 -4.840 1.00 0.00 H new ATOM 477 N GLN A 35 -4.141 13.338 -7.467 1.00 0.00 N ATOM 478 CA GLN A 35 -5.180 13.529 -8.471 1.00 0.00 C ATOM 479 C GLN A 35 -5.730 12.180 -8.916 1.00 0.00 C ATOM 480 O GLN A 35 -6.265 12.050 -10.017 1.00 0.00 O ATOM 481 CB GLN A 35 -4.613 14.267 -9.686 1.00 0.00 C ATOM 482 CG GLN A 35 -3.643 15.355 -9.222 1.00 0.00 C ATOM 483 CD GLN A 35 -4.011 16.688 -9.865 1.00 0.00 C ATOM 484 OE1 GLN A 35 -4.273 16.748 -11.066 1.00 0.00 O ATOM 485 NE2 GLN A 35 -4.046 17.766 -9.133 1.00 0.00 N ATOM 0 H GLN A 35 -3.348 12.778 -7.781 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.981 14.122 -8.030 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.100 13.565 -10.343 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.423 14.711 -10.264 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.675 15.444 -8.136 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.622 15.082 -9.489 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -3.829 17.714 -8.138 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.291 18.662 -9.555 1.00 0.00 H new ATOM 494 N ASP A 36 -5.586 11.177 -8.059 1.00 0.00 N ATOM 495 CA ASP A 36 -6.061 9.843 -8.382 1.00 0.00 C ATOM 496 C ASP A 36 -7.099 9.386 -7.366 1.00 0.00 C ATOM 497 O ASP A 36 -6.819 8.541 -6.515 1.00 0.00 O ATOM 498 CB ASP A 36 -4.887 8.861 -8.394 1.00 0.00 C ATOM 499 CG ASP A 36 -5.223 7.662 -9.274 1.00 0.00 C ATOM 500 OD1 ASP A 36 -5.504 7.870 -10.444 1.00 0.00 O ATOM 501 OD2 ASP A 36 -5.193 6.553 -8.767 1.00 0.00 O ATOM 0 H ASP A 36 -5.147 11.263 -7.142 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.523 9.869 -9.369 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.991 9.357 -8.766 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.669 8.529 -7.379 1.00 0.00 H new ATOM 506 N PRO A 37 -8.287 9.922 -7.444 1.00 0.00 N ATOM 507 CA PRO A 37 -9.392 9.560 -6.520 1.00 0.00 C ATOM 508 C PRO A 37 -9.376 8.077 -6.178 1.00 0.00 C ATOM 509 O PRO A 37 -9.950 7.638 -5.180 1.00 0.00 O ATOM 510 CB PRO A 37 -10.626 9.918 -7.328 1.00 0.00 C ATOM 511 CG PRO A 37 -10.216 11.091 -8.157 1.00 0.00 C ATOM 512 CD PRO A 37 -8.715 10.934 -8.425 1.00 0.00 C ATOM 0 HA PRO A 37 -9.332 10.071 -5.559 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.944 9.084 -7.954 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.465 10.167 -6.678 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.776 11.119 -9.092 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.421 12.025 -7.634 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.523 10.607 -9.447 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.183 11.875 -8.287 1.00 0.00 H new ATOM 520 N SER A 38 -8.714 7.324 -7.037 1.00 0.00 N ATOM 521 CA SER A 38 -8.605 5.876 -6.873 1.00 0.00 C ATOM 522 C SER A 38 -7.713 5.511 -5.687 1.00 0.00 C ATOM 523 O SER A 38 -8.131 4.772 -4.793 1.00 0.00 O ATOM 524 CB SER A 38 -8.032 5.256 -8.149 1.00 0.00 C ATOM 525 OG SER A 38 -8.389 6.061 -9.266 1.00 0.00 O ATOM 0 H SER A 38 -8.239 7.689 -7.862 1.00 0.00 H new ATOM 0 HA SER A 38 -9.604 5.484 -6.681 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.947 5.179 -8.074 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.415 4.244 -8.279 1.00 0.00 H new ATOM 0 HG SER A 38 -8.021 5.667 -10.084 1.00 0.00 H new ATOM 531 N PHE A 39 -6.488 6.036 -5.666 1.00 0.00 N ATOM 532 CA PHE A 39 -5.583 5.740 -4.564 1.00 0.00 C ATOM 533 C PHE A 39 -6.034 6.524 -3.324 1.00 0.00 C ATOM 534 O PHE A 39 -5.813 6.097 -2.182 1.00 0.00 O ATOM 535 CB PHE A 39 -4.124 6.059 -4.974 1.00 0.00 C ATOM 536 CG PHE A 39 -3.520 7.092 -4.063 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.145 8.319 -3.926 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.346 6.818 -3.349 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.617 9.288 -3.078 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.805 7.791 -2.502 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.445 9.030 -2.366 1.00 0.00 C ATOM 0 H PHE A 39 -6.109 6.654 -6.383 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.614 4.679 -4.318 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.527 5.148 -4.943 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.102 6.419 -6.003 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.048 8.526 -4.481 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.860 5.859 -3.452 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -4.115 10.240 -2.971 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.897 7.588 -1.954 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.032 9.784 -1.712 1.00 0.00 H new ATOM 551 N LEU A 40 -6.712 7.654 -3.560 1.00 0.00 N ATOM 552 CA LEU A 40 -7.227 8.465 -2.464 1.00 0.00 C ATOM 553 C LEU A 40 -8.249 7.638 -1.701 1.00 0.00 C ATOM 554 O LEU A 40 -8.223 7.561 -0.472 1.00 0.00 O ATOM 555 CB LEU A 40 -7.909 9.737 -2.987 1.00 0.00 C ATOM 556 CG LEU A 40 -6.866 10.738 -3.508 1.00 0.00 C ATOM 557 CD1 LEU A 40 -7.463 11.583 -4.632 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.412 11.658 -2.371 1.00 0.00 C ATOM 0 H LEU A 40 -6.912 8.020 -4.491 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.397 8.761 -1.822 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.605 9.480 -3.786 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.494 10.196 -2.190 1.00 0.00 H new ATOM 0 HG LEU A 40 -6.010 10.182 -3.891 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.715 12.289 -4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.774 10.933 -5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.327 12.131 -4.256 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.673 12.365 -2.748 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.270 12.205 -1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.969 11.060 -1.574 1.00 0.00 H new ATOM 570 N HIS A 41 -9.143 7.004 -2.460 1.00 0.00 N ATOM 571 CA HIS A 41 -10.174 6.159 -1.878 1.00 0.00 C ATOM 572 C HIS A 41 -9.537 4.924 -1.253 1.00 0.00 C ATOM 573 O HIS A 41 -9.977 4.446 -0.207 1.00 0.00 O ATOM 574 CB HIS A 41 -11.181 5.740 -2.955 1.00 0.00 C ATOM 575 CG HIS A 41 -10.751 4.440 -3.581 1.00 0.00 C ATOM 576 ND1 HIS A 41 -10.401 4.344 -4.918 1.00 0.00 N ATOM 577 CD2 HIS A 41 -10.617 3.174 -3.066 1.00 0.00 C ATOM 578 CE1 HIS A 41 -10.077 3.062 -5.161 1.00 0.00 C ATOM 579 NE2 HIS A 41 -10.191 2.305 -4.066 1.00 0.00 N ATOM 0 H HIS A 41 -9.170 7.062 -3.478 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.699 6.720 -1.105 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -12.173 5.632 -2.516 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.254 6.515 -3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -10.812 2.895 -2.041 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.763 2.689 -6.125 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -10.006 1.306 -3.981 1.00 0.00 H new ATOM 587 N GLU A 42 -8.488 4.419 -1.898 1.00 0.00 N ATOM 588 CA GLU A 42 -7.795 3.248 -1.387 1.00 0.00 C ATOM 589 C GLU A 42 -7.426 3.471 0.069 1.00 0.00 C ATOM 590 O GLU A 42 -7.686 2.627 0.930 1.00 0.00 O ATOM 591 CB GLU A 42 -6.526 2.988 -2.202 1.00 0.00 C ATOM 592 CG GLU A 42 -5.944 1.628 -1.817 1.00 0.00 C ATOM 593 CD GLU A 42 -5.342 0.952 -3.043 1.00 0.00 C ATOM 594 OE1 GLU A 42 -6.067 0.763 -4.006 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.165 0.635 -3.002 1.00 0.00 O ATOM 0 H GLU A 42 -8.106 4.799 -2.764 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.453 2.383 -1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.754 3.010 -3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.794 3.774 -2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.180 1.754 -1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.724 0.997 -1.390 1.00 0.00 H new ATOM 602 N ALA A 43 -6.824 4.622 0.340 1.00 0.00 N ATOM 603 CA ALA A 43 -6.428 4.955 1.699 1.00 0.00 C ATOM 604 C ALA A 43 -7.652 5.209 2.565 1.00 0.00 C ATOM 605 O ALA A 43 -7.842 4.566 3.595 1.00 0.00 O ATOM 606 CB ALA A 43 -5.549 6.197 1.688 1.00 0.00 C ATOM 0 H ALA A 43 -6.602 5.333 -0.357 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.871 4.115 2.114 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.254 6.443 2.708 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.658 6.007 1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.104 7.032 1.259 1.00 0.00 H new ATOM 612 N LEU A 44 -8.479 6.153 2.141 1.00 0.00 N ATOM 613 CA LEU A 44 -9.684 6.488 2.887 1.00 0.00 C ATOM 614 C LEU A 44 -10.396 5.206 3.305 1.00 0.00 C ATOM 615 O LEU A 44 -11.129 5.181 4.293 1.00 0.00 O ATOM 616 CB LEU A 44 -10.619 7.341 2.020 1.00 0.00 C ATOM 617 CG LEU A 44 -10.359 8.838 2.244 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.727 9.224 3.676 1.00 0.00 C ATOM 619 CD2 LEU A 44 -8.880 9.162 1.992 1.00 0.00 C ATOM 0 H LEU A 44 -8.340 6.698 1.290 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.409 7.057 3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.471 7.095 0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.657 7.108 2.259 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.974 9.406 1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.539 10.287 3.826 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.782 9.014 3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.122 8.647 4.375 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.708 10.226 2.154 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.259 8.586 2.678 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.621 8.905 0.965 1.00 0.00 H new ATOM 631 N LYS A 45 -10.170 4.142 2.537 1.00 0.00 N ATOM 632 CA LYS A 45 -10.789 2.853 2.824 1.00 0.00 C ATOM 633 C LYS A 45 -9.990 2.072 3.867 1.00 0.00 C ATOM 634 O LYS A 45 -10.553 1.562 4.836 1.00 0.00 O ATOM 635 CB LYS A 45 -10.885 2.024 1.539 1.00 0.00 C ATOM 636 CG LYS A 45 -12.337 1.987 1.058 1.00 0.00 C ATOM 637 CD LYS A 45 -12.733 3.364 0.523 1.00 0.00 C ATOM 638 CE LYS A 45 -14.149 3.303 -0.054 1.00 0.00 C ATOM 639 NZ LYS A 45 -14.101 3.576 -1.518 1.00 0.00 N ATOM 0 H LYS A 45 -9.566 4.148 1.715 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.786 3.043 3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.247 2.455 0.768 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.526 1.011 1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.454 1.235 0.278 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.996 1.701 1.878 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.687 4.103 1.323 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.029 3.683 -0.246 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.586 2.321 0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.787 4.034 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.029 3.370 -1.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.863 4.576 -1.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.378 2.973 -1.960 1.00 0.00 H new ATOM 653 N ALA A 46 -8.678 1.967 3.658 1.00 0.00 N ATOM 654 CA ALA A 46 -7.826 1.229 4.582 1.00 0.00 C ATOM 655 C ALA A 46 -7.809 1.891 5.956 1.00 0.00 C ATOM 656 O ALA A 46 -7.863 1.213 6.982 1.00 0.00 O ATOM 657 CB ALA A 46 -6.403 1.152 4.028 1.00 0.00 C ATOM 0 H ALA A 46 -8.188 2.380 2.864 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.230 0.222 4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.771 0.599 4.723 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.415 0.642 3.065 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.007 2.160 3.901 1.00 0.00 H new ATOM 663 N SER A 47 -7.729 3.216 5.969 1.00 0.00 N ATOM 664 CA SER A 47 -7.702 3.958 7.223 1.00 0.00 C ATOM 665 C SER A 47 -9.045 3.857 7.942 1.00 0.00 C ATOM 666 O SER A 47 -9.252 4.484 8.980 1.00 0.00 O ATOM 667 CB SER A 47 -7.372 5.425 6.952 1.00 0.00 C ATOM 668 OG SER A 47 -8.568 6.127 6.639 1.00 0.00 O ATOM 0 H SER A 47 -7.682 3.796 5.131 1.00 0.00 H new ATOM 0 HA SER A 47 -6.933 3.524 7.862 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.894 5.869 7.825 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.664 5.504 6.127 1.00 0.00 H new ATOM 0 HG SER A 47 -8.377 7.086 6.574 1.00 0.00 H new ATOM 674 N ASN A 48 -9.953 3.061 7.383 1.00 0.00 N ATOM 675 CA ASN A 48 -11.272 2.882 7.981 1.00 0.00 C ATOM 676 C ASN A 48 -11.975 4.226 8.149 1.00 0.00 C ATOM 677 O ASN A 48 -12.737 4.425 9.095 1.00 0.00 O ATOM 678 CB ASN A 48 -11.140 2.200 9.343 1.00 0.00 C ATOM 679 CG ASN A 48 -11.492 0.721 9.218 1.00 0.00 C ATOM 680 OD1 ASN A 48 -12.666 0.356 9.267 1.00 0.00 O ATOM 681 ND2 ASN A 48 -10.540 -0.156 9.058 1.00 0.00 N ATOM 0 H ASN A 48 -9.801 2.534 6.523 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.867 2.256 7.317 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.122 2.310 9.718 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.800 2.680 10.066 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -10.768 -1.147 8.973 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -9.567 0.149 9.018 1.00 0.00 H new ATOM 688 N GLY A 49 -11.717 5.142 7.224 1.00 0.00 N ATOM 689 CA GLY A 49 -12.336 6.461 7.279 1.00 0.00 C ATOM 690 C GLY A 49 -11.396 7.483 7.910 1.00 0.00 C ATOM 691 O GLY A 49 -11.520 8.683 7.667 1.00 0.00 O ATOM 0 H GLY A 49 -11.089 4.998 6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.605 6.782 6.273 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.260 6.409 7.854 1.00 0.00 H new ATOM 695 N ASP A 50 -10.454 7.001 8.715 1.00 0.00 N ATOM 696 CA ASP A 50 -9.498 7.889 9.367 1.00 0.00 C ATOM 697 C ASP A 50 -8.656 8.611 8.322 1.00 0.00 C ATOM 698 O ASP A 50 -7.780 8.012 7.697 1.00 0.00 O ATOM 699 CB ASP A 50 -8.585 7.085 10.293 1.00 0.00 C ATOM 700 CG ASP A 50 -9.390 6.516 11.454 1.00 0.00 C ATOM 701 OD1 ASP A 50 -9.533 7.211 12.448 1.00 0.00 O ATOM 702 OD2 ASP A 50 -9.851 5.394 11.335 1.00 0.00 O ATOM 0 H ASP A 50 -10.333 6.011 8.930 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.048 8.625 9.954 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.111 6.276 9.737 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.786 7.722 10.672 1.00 0.00 H new ATOM 707 N ILE A 51 -8.931 9.896 8.125 1.00 0.00 N ATOM 708 CA ILE A 51 -8.196 10.675 7.141 1.00 0.00 C ATOM 709 C ILE A 51 -6.721 10.776 7.525 1.00 0.00 C ATOM 710 O ILE A 51 -5.849 10.365 6.766 1.00 0.00 O ATOM 711 CB ILE A 51 -8.837 12.070 7.004 1.00 0.00 C ATOM 712 CG1 ILE A 51 -9.321 12.253 5.566 1.00 0.00 C ATOM 713 CG2 ILE A 51 -7.838 13.186 7.349 1.00 0.00 C ATOM 714 CD1 ILE A 51 -10.030 13.597 5.437 1.00 0.00 C ATOM 0 H ILE A 51 -9.651 10.414 8.629 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.247 10.173 6.175 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.671 12.136 7.703 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -8.477 12.207 4.878 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.999 11.444 5.293 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.324 14.156 7.242 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.496 13.063 8.377 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.984 13.132 6.674 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -10.376 13.729 4.412 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.884 13.625 6.114 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.338 14.399 5.693 1.00 0.00 H new ATOM 726 N THR A 52 -6.450 11.317 8.704 1.00 0.00 N ATOM 727 CA THR A 52 -5.078 11.456 9.166 1.00 0.00 C ATOM 728 C THR A 52 -4.294 10.183 8.885 1.00 0.00 C ATOM 729 O THR A 52 -3.174 10.225 8.381 1.00 0.00 O ATOM 730 CB THR A 52 -5.051 11.730 10.661 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.571 13.028 10.918 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.608 11.643 11.141 1.00 0.00 C ATOM 0 H THR A 52 -7.156 11.664 9.353 1.00 0.00 H new ATOM 0 HA THR A 52 -4.623 12.290 8.632 1.00 0.00 H new ATOM 0 HB THR A 52 -5.662 10.998 11.189 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.554 13.202 11.882 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.569 11.837 12.213 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.217 10.646 10.938 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.005 12.383 10.616 1.00 0.00 H new ATOM 740 N GLN A 53 -4.886 9.047 9.207 1.00 0.00 N ATOM 741 CA GLN A 53 -4.218 7.784 8.963 1.00 0.00 C ATOM 742 C GLN A 53 -4.046 7.599 7.465 1.00 0.00 C ATOM 743 O GLN A 53 -2.938 7.393 6.981 1.00 0.00 O ATOM 744 CB GLN A 53 -5.032 6.628 9.532 1.00 0.00 C ATOM 745 CG GLN A 53 -4.503 6.253 10.918 1.00 0.00 C ATOM 746 CD GLN A 53 -4.678 7.422 11.881 1.00 0.00 C ATOM 747 OE1 GLN A 53 -4.996 8.534 11.458 1.00 0.00 O ATOM 748 NE2 GLN A 53 -4.489 7.236 13.159 1.00 0.00 N ATOM 0 H GLN A 53 -5.811 8.973 9.630 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.245 7.794 9.454 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.083 6.909 9.598 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.974 5.768 8.865 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -5.035 5.379 11.294 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.450 5.981 10.852 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -4.226 6.314 13.507 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.605 8.013 13.810 1.00 0.00 H new ATOM 757 N ALA A 54 -5.150 7.710 6.733 1.00 0.00 N ATOM 758 CA ALA A 54 -5.104 7.576 5.286 1.00 0.00 C ATOM 759 C ALA A 54 -3.888 8.313 4.773 1.00 0.00 C ATOM 760 O ALA A 54 -3.032 7.750 4.093 1.00 0.00 O ATOM 761 CB ALA A 54 -6.374 8.157 4.661 1.00 0.00 C ATOM 0 H ALA A 54 -6.078 7.891 7.116 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.041 6.522 5.014 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.328 8.051 3.577 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.244 7.622 5.041 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.456 9.213 4.919 1.00 0.00 H new ATOM 767 N VAL A 55 -3.809 9.568 5.153 1.00 0.00 N ATOM 768 CA VAL A 55 -2.689 10.406 4.788 1.00 0.00 C ATOM 769 C VAL A 55 -1.399 9.649 5.040 1.00 0.00 C ATOM 770 O VAL A 55 -0.604 9.413 4.133 1.00 0.00 O ATOM 771 CB VAL A 55 -2.723 11.676 5.638 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.446 12.478 5.421 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.945 12.515 5.257 1.00 0.00 C ATOM 0 H VAL A 55 -4.516 10.035 5.721 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.747 10.674 3.733 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.792 11.405 6.692 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.476 13.382 6.029 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.585 11.875 5.709 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.362 12.751 4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.968 13.420 5.864 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.886 12.786 4.203 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.852 11.937 5.433 1.00 0.00 H new ATOM 783 N SER A 56 -1.224 9.261 6.288 1.00 0.00 N ATOM 784 CA SER A 56 -0.048 8.510 6.706 1.00 0.00 C ATOM 785 C SER A 56 0.209 7.333 5.771 1.00 0.00 C ATOM 786 O SER A 56 1.336 7.107 5.336 1.00 0.00 O ATOM 787 CB SER A 56 -0.246 8.003 8.133 1.00 0.00 C ATOM 788 OG SER A 56 1.018 7.886 8.774 1.00 0.00 O ATOM 0 H SER A 56 -1.886 9.454 7.039 1.00 0.00 H new ATOM 0 HA SER A 56 0.817 9.172 6.667 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.885 8.689 8.689 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.750 7.037 8.120 1.00 0.00 H new ATOM 0 HG SER A 56 0.891 7.562 9.690 1.00 0.00 H new ATOM 794 N LEU A 57 -0.839 6.581 5.469 1.00 0.00 N ATOM 795 CA LEU A 57 -0.707 5.428 4.588 1.00 0.00 C ATOM 796 C LEU A 57 -0.251 5.841 3.198 1.00 0.00 C ATOM 797 O LEU A 57 0.461 5.103 2.516 1.00 0.00 O ATOM 798 CB LEU A 57 -2.053 4.717 4.468 1.00 0.00 C ATOM 799 CG LEU A 57 -2.327 3.898 5.729 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.974 4.782 6.797 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.277 2.753 5.375 1.00 0.00 C ATOM 0 H LEU A 57 -1.783 6.746 5.817 1.00 0.00 H new ATOM 0 HA LEU A 57 0.041 4.763 5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.848 5.448 4.320 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.052 4.065 3.594 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.389 3.502 6.118 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.166 4.190 7.692 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.303 5.605 7.043 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.915 5.181 6.418 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.481 2.160 6.267 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.211 3.161 4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.817 2.120 4.616 1.00 0.00 H new ATOM 813 N LEU A 58 -0.699 7.006 2.774 1.00 0.00 N ATOM 814 CA LEU A 58 -0.371 7.499 1.435 1.00 0.00 C ATOM 815 C LEU A 58 0.935 8.286 1.379 1.00 0.00 C ATOM 816 O LEU A 58 1.450 8.545 0.292 1.00 0.00 O ATOM 817 CB LEU A 58 -1.505 8.377 0.903 1.00 0.00 C ATOM 818 CG LEU A 58 -2.837 7.636 1.031 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.992 8.629 0.861 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.943 6.544 -0.042 1.00 0.00 C ATOM 0 H LEU A 58 -1.287 7.631 3.326 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.242 6.614 0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.544 9.313 1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.320 8.634 -0.140 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.890 7.172 2.016 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.942 8.102 0.952 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.928 9.397 1.632 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.929 9.096 -0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.896 6.024 0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.882 6.998 -1.031 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.127 5.832 0.081 1.00 0.00 H new ATOM 832 N THR A 59 1.468 8.684 2.519 1.00 0.00 N ATOM 833 CA THR A 59 2.706 9.458 2.503 1.00 0.00 C ATOM 834 C THR A 59 3.740 8.944 3.500 1.00 0.00 C ATOM 835 O THR A 59 4.736 9.617 3.767 1.00 0.00 O ATOM 836 CB THR A 59 2.401 10.924 2.779 1.00 0.00 C ATOM 837 OG1 THR A 59 3.611 11.616 3.054 1.00 0.00 O ATOM 838 CG2 THR A 59 1.457 11.039 3.974 1.00 0.00 C ATOM 0 H THR A 59 1.082 8.495 3.444 1.00 0.00 H new ATOM 0 HA THR A 59 3.141 9.346 1.510 1.00 0.00 H new ATOM 0 HB THR A 59 1.923 11.365 1.904 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.373 11.058 2.794 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.242 12.090 4.168 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.528 10.512 3.756 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.927 10.597 4.853 1.00 0.00 H new ATOM 1457 N ASP A 101 35.336 53.823 -32.184 1.00 0.00 N ATOM 1458 CA ASP A 101 36.112 54.504 -31.152 1.00 0.00 C ATOM 1459 C ASP A 101 36.912 53.504 -30.323 1.00 0.00 C ATOM 1460 O ASP A 101 38.146 53.528 -30.336 1.00 0.00 O ATOM 1461 CB ASP A 101 35.177 55.293 -30.233 1.00 0.00 C ATOM 1462 CG ASP A 101 35.792 56.649 -29.902 1.00 0.00 C ATOM 1463 OD1 ASP A 101 35.569 57.580 -30.657 1.00 0.00 O ATOM 1464 OD2 ASP A 101 36.476 56.735 -28.895 1.00 0.00 O ATOM 0 HA ASP A 101 36.807 55.185 -31.643 1.00 0.00 H new ATOM 0 HB2 ASP A 101 34.210 55.431 -30.717 1.00 0.00 H new ATOM 0 HB3 ASP A 101 34.997 54.732 -29.316 1.00 0.00 H new ATOM 1469 N LEU A 102 36.221 52.605 -29.622 1.00 0.00 N ATOM 1470 CA LEU A 102 36.934 51.612 -28.829 1.00 0.00 C ATOM 1471 C LEU A 102 37.325 50.419 -29.682 1.00 0.00 C ATOM 1472 O LEU A 102 38.237 49.696 -29.329 1.00 0.00 O ATOM 1473 CB LEU A 102 36.161 51.157 -27.572 1.00 0.00 C ATOM 1474 CG LEU A 102 34.787 50.554 -27.901 1.00 0.00 C ATOM 1475 CD1 LEU A 102 33.941 51.554 -28.680 1.00 0.00 C ATOM 1476 CD2 LEU A 102 34.952 49.266 -28.712 1.00 0.00 C ATOM 0 H LEU A 102 35.203 52.545 -29.588 1.00 0.00 H new ATOM 0 HA LEU A 102 37.837 52.104 -28.469 1.00 0.00 H new ATOM 0 HB2 LEU A 102 36.756 50.420 -27.033 1.00 0.00 H new ATOM 0 HB3 LEU A 102 36.028 52.009 -26.905 1.00 0.00 H new ATOM 0 HG LEU A 102 34.281 50.319 -26.965 1.00 0.00 H new ATOM 0 HD11 LEU A 102 32.971 51.112 -28.906 1.00 0.00 H new ATOM 0 HD12 LEU A 102 33.799 52.454 -28.082 1.00 0.00 H new ATOM 0 HD13 LEU A 102 34.447 51.812 -29.610 1.00 0.00 H new ATOM 0 HD21 LEU A 102 33.970 48.850 -28.938 1.00 0.00 H new ATOM 0 HD22 LEU A 102 35.475 49.486 -29.642 1.00 0.00 H new ATOM 0 HD23 LEU A 102 35.528 48.543 -28.134 1.00 0.00 H new ATOM 1488 N GLN A 103 36.661 50.217 -30.816 1.00 0.00 N ATOM 1489 CA GLN A 103 37.021 49.095 -31.677 1.00 0.00 C ATOM 1490 C GLN A 103 38.387 49.355 -32.269 1.00 0.00 C ATOM 1491 O GLN A 103 39.193 48.445 -32.461 1.00 0.00 O ATOM 1492 CB GLN A 103 36.001 48.923 -32.805 1.00 0.00 C ATOM 1493 CG GLN A 103 35.260 47.595 -32.630 1.00 0.00 C ATOM 1494 CD GLN A 103 34.016 47.569 -33.511 1.00 0.00 C ATOM 1495 OE1 GLN A 103 33.735 48.538 -34.217 1.00 0.00 O ATOM 1496 NE2 GLN A 103 33.250 46.512 -33.515 1.00 0.00 N ATOM 0 H GLN A 103 35.893 50.797 -31.154 1.00 0.00 H new ATOM 0 HA GLN A 103 37.031 48.181 -31.083 1.00 0.00 H new ATOM 0 HB2 GLN A 103 35.292 49.751 -32.797 1.00 0.00 H new ATOM 0 HB3 GLN A 103 36.505 48.945 -33.771 1.00 0.00 H new ATOM 0 HG2 GLN A 103 35.917 46.766 -32.891 1.00 0.00 H new ATOM 0 HG3 GLN A 103 34.978 47.462 -31.586 1.00 0.00 H new ATOM 0 HE21 GLN A 103 33.484 45.710 -32.930 1.00 0.00 H new ATOM 0 HE22 GLN A 103 32.417 46.488 -34.104 1.00 0.00 H new ATOM 1505 N ALA A 104 38.626 50.619 -32.548 1.00 0.00 N ATOM 1506 CA ALA A 104 39.878 51.040 -33.118 1.00 0.00 C ATOM 1507 C ALA A 104 40.941 51.173 -32.037 1.00 0.00 C ATOM 1508 O ALA A 104 42.038 50.635 -32.170 1.00 0.00 O ATOM 1509 CB ALA A 104 39.686 52.371 -33.839 1.00 0.00 C ATOM 0 H ALA A 104 37.960 51.375 -32.386 1.00 0.00 H new ATOM 0 HA ALA A 104 40.213 50.288 -33.832 1.00 0.00 H new ATOM 0 HB1 ALA A 104 40.634 52.691 -34.271 1.00 0.00 H new ATOM 0 HB2 ALA A 104 38.948 52.252 -34.632 1.00 0.00 H new ATOM 0 HB3 ALA A 104 39.339 53.122 -33.130 1.00 0.00 H new ATOM 1515 N ALA A 105 40.612 51.875 -30.958 1.00 0.00 N ATOM 1516 CA ALA A 105 41.565 52.033 -29.868 1.00 0.00 C ATOM 1517 C ALA A 105 41.911 50.660 -29.305 1.00 0.00 C ATOM 1518 O ALA A 105 43.073 50.361 -29.022 1.00 0.00 O ATOM 1519 CB ALA A 105 40.968 52.910 -28.766 1.00 0.00 C ATOM 0 H ALA A 105 39.712 52.334 -30.816 1.00 0.00 H new ATOM 0 HA ALA A 105 42.467 52.514 -30.245 1.00 0.00 H new ATOM 0 HB1 ALA A 105 41.690 53.020 -27.957 1.00 0.00 H new ATOM 0 HB2 ALA A 105 40.727 53.892 -29.173 1.00 0.00 H new ATOM 0 HB3 ALA A 105 40.061 52.444 -28.381 1.00 0.00 H new ATOM 1525 N ILE A 106 40.886 49.828 -29.159 1.00 0.00 N ATOM 1526 CA ILE A 106 41.063 48.479 -28.642 1.00 0.00 C ATOM 1527 C ILE A 106 41.896 47.645 -29.591 1.00 0.00 C ATOM 1528 O ILE A 106 42.837 46.988 -29.179 1.00 0.00 O ATOM 1529 CB ILE A 106 39.726 47.791 -28.477 1.00 0.00 C ATOM 1530 CG1 ILE A 106 38.920 48.462 -27.357 1.00 0.00 C ATOM 1531 CG2 ILE A 106 39.963 46.324 -28.130 1.00 0.00 C ATOM 1532 CD1 ILE A 106 39.298 47.842 -26.011 1.00 0.00 C ATOM 0 H ILE A 106 39.922 50.066 -29.392 1.00 0.00 H new ATOM 0 HA ILE A 106 41.565 48.566 -27.678 1.00 0.00 H new ATOM 0 HB ILE A 106 39.163 47.867 -29.407 1.00 0.00 H new ATOM 0 HG12 ILE A 106 39.119 49.534 -27.344 1.00 0.00 H new ATOM 0 HG13 ILE A 106 37.852 48.338 -27.539 1.00 0.00 H new ATOM 0 HG21 ILE A 106 39.004 45.819 -28.009 1.00 0.00 H new ATOM 0 HG22 ILE A 106 40.526 45.847 -28.932 1.00 0.00 H new ATOM 0 HG23 ILE A 106 40.528 46.257 -27.201 1.00 0.00 H new ATOM 0 HD11 ILE A 106 38.725 48.320 -25.217 1.00 0.00 H new ATOM 0 HD12 ILE A 106 39.077 46.775 -26.027 1.00 0.00 H new ATOM 0 HD13 ILE A 106 40.363 47.989 -25.829 1.00 0.00 H new ATOM 1544 N ALA A 107 41.518 47.657 -30.862 1.00 0.00 N ATOM 1545 CA ALA A 107 42.228 46.879 -31.864 1.00 0.00 C ATOM 1546 C ALA A 107 43.682 47.326 -31.970 1.00 0.00 C ATOM 1547 O ALA A 107 44.598 46.505 -31.968 1.00 0.00 O ATOM 1548 CB ALA A 107 41.538 47.045 -33.212 1.00 0.00 C ATOM 0 H ALA A 107 40.728 48.194 -31.221 1.00 0.00 H new ATOM 0 HA ALA A 107 42.214 45.830 -31.567 1.00 0.00 H new ATOM 0 HB1 ALA A 107 42.068 46.463 -33.966 1.00 0.00 H new ATOM 0 HB2 ALA A 107 40.509 46.694 -33.140 1.00 0.00 H new ATOM 0 HB3 ALA A 107 41.543 48.097 -33.496 1.00 0.00 H new ATOM 1554 N LEU A 108 43.883 48.633 -32.061 1.00 0.00 N ATOM 1555 CA LEU A 108 45.227 49.186 -32.170 1.00 0.00 C ATOM 1556 C LEU A 108 46.079 48.776 -30.974 1.00 0.00 C ATOM 1557 O LEU A 108 47.243 48.405 -31.127 1.00 0.00 O ATOM 1558 CB LEU A 108 45.156 50.713 -32.246 1.00 0.00 C ATOM 1559 CG LEU A 108 46.570 51.288 -32.342 1.00 0.00 C ATOM 1560 CD1 LEU A 108 47.334 50.589 -33.468 1.00 0.00 C ATOM 1561 CD2 LEU A 108 46.491 52.788 -32.633 1.00 0.00 C ATOM 0 H LEU A 108 43.137 49.328 -32.062 1.00 0.00 H new ATOM 0 HA LEU A 108 45.686 48.794 -33.078 1.00 0.00 H new ATOM 0 HB2 LEU A 108 44.569 51.017 -33.113 1.00 0.00 H new ATOM 0 HB3 LEU A 108 44.651 51.108 -31.365 1.00 0.00 H new ATOM 0 HG LEU A 108 47.091 51.127 -31.398 1.00 0.00 H new ATOM 0 HD11 LEU A 108 48.341 51.000 -33.534 1.00 0.00 H new ATOM 0 HD12 LEU A 108 47.391 49.521 -33.260 1.00 0.00 H new ATOM 0 HD13 LEU A 108 46.814 50.747 -34.413 1.00 0.00 H new ATOM 0 HD21 LEU A 108 47.498 53.199 -32.702 1.00 0.00 H new ATOM 0 HD22 LEU A 108 45.969 52.949 -33.576 1.00 0.00 H new ATOM 0 HD23 LEU A 108 45.950 53.287 -31.829 1.00 0.00 H new ATOM 1573 N SER A 109 45.496 48.854 -29.782 1.00 0.00 N ATOM 1574 CA SER A 109 46.217 48.497 -28.564 1.00 0.00 C ATOM 1575 C SER A 109 46.189 46.992 -28.329 1.00 0.00 C ATOM 1576 O SER A 109 46.998 46.454 -27.573 1.00 0.00 O ATOM 1577 CB SER A 109 45.588 49.206 -27.369 1.00 0.00 C ATOM 1578 OG SER A 109 46.434 50.270 -26.954 1.00 0.00 O ATOM 0 H SER A 109 44.534 49.159 -29.633 1.00 0.00 H new ATOM 0 HA SER A 109 47.255 48.810 -28.680 1.00 0.00 H new ATOM 0 HB2 SER A 109 44.604 49.592 -27.637 1.00 0.00 H new ATOM 0 HB3 SER A 109 45.442 48.502 -26.550 1.00 0.00 H new ATOM 0 HG SER A 109 46.031 50.728 -26.187 1.00 0.00 H new ATOM 1584 N LEU A 110 45.250 46.326 -28.975 1.00 0.00 N ATOM 1585 CA LEU A 110 45.112 44.882 -28.829 1.00 0.00 C ATOM 1586 C LEU A 110 46.019 44.182 -29.834 1.00 0.00 C ATOM 1587 O LEU A 110 46.310 42.992 -29.711 1.00 0.00 O ATOM 1588 CB LEU A 110 43.645 44.471 -29.043 1.00 0.00 C ATOM 1589 CG LEU A 110 43.547 42.957 -29.241 1.00 0.00 C ATOM 1590 CD1 LEU A 110 42.273 42.438 -28.576 1.00 0.00 C ATOM 1591 CD2 LEU A 110 43.502 42.639 -30.739 1.00 0.00 C ATOM 0 H LEU A 110 44.572 46.756 -29.604 1.00 0.00 H new ATOM 0 HA LEU A 110 45.407 44.586 -27.822 1.00 0.00 H new ATOM 0 HB2 LEU A 110 43.046 44.773 -28.184 1.00 0.00 H new ATOM 0 HB3 LEU A 110 43.238 44.987 -29.913 1.00 0.00 H new ATOM 0 HG LEU A 110 44.416 42.476 -28.792 1.00 0.00 H new ATOM 0 HD11 LEU A 110 42.203 41.359 -28.717 1.00 0.00 H new ATOM 0 HD12 LEU A 110 42.301 42.664 -27.510 1.00 0.00 H new ATOM 0 HD13 LEU A 110 41.405 42.920 -29.026 1.00 0.00 H new ATOM 0 HD21 LEU A 110 43.432 41.560 -30.880 1.00 0.00 H new ATOM 0 HD22 LEU A 110 42.633 43.121 -31.187 1.00 0.00 H new ATOM 0 HD23 LEU A 110 44.409 43.009 -31.217 1.00 0.00 H new