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 Set 1.1: A 41 HIS : no HD1:sc= -6.4! C(o=-6.4!,f=-12!) USER MOD Set 1.2: A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.586 K(o=-0.59,f=-4.5!) USER MOD Single : A 32 THR OG1 : rot -90:sc= -0.889! USER MOD Single : A 35 GLN : amide:sc= -0.0803 X(o=-0.08,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 140:sc= -0.186 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 :FLIP amide:sc= 1.2 F(o=-0.31,f=1.2) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 15:sc= 0.927! USER MOD Single : A 103 GLN : amide:sc= -0.0626 K(o=-0.063,f=-1.9!) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.501 17.327 2.279 1.00 0.00 N ATOM 344 CA GLN A 27 -8.416 17.008 3.204 1.00 0.00 C ATOM 345 C GLN A 27 -7.409 16.034 2.600 1.00 0.00 C ATOM 346 O GLN A 27 -6.210 16.289 2.624 1.00 0.00 O ATOM 347 CB GLN A 27 -8.981 16.404 4.488 1.00 0.00 C ATOM 348 CG GLN A 27 -8.860 17.413 5.631 1.00 0.00 C ATOM 349 CD GLN A 27 -7.394 17.745 5.877 1.00 0.00 C ATOM 350 OE1 GLN A 27 -6.545 16.854 5.872 1.00 0.00 O ATOM 351 NE2 GLN A 27 -7.043 18.983 6.091 1.00 0.00 N ATOM 0 HA GLN A 27 -7.898 17.942 3.420 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.026 16.129 4.343 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.442 15.490 4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.411 18.321 5.386 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.306 17.004 6.537 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.748 19.720 6.095 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.063 19.214 6.255 1.00 0.00 H new ATOM 360 N LEU A 28 -7.884 14.904 2.091 1.00 0.00 N ATOM 361 CA LEU A 28 -6.972 13.915 1.529 1.00 0.00 C ATOM 362 C LEU A 28 -6.360 14.400 0.210 1.00 0.00 C ATOM 363 O LEU A 28 -5.147 14.320 0.025 1.00 0.00 O ATOM 364 CB LEU A 28 -7.691 12.565 1.346 1.00 0.00 C ATOM 365 CG LEU A 28 -8.389 12.489 -0.011 1.00 0.00 C ATOM 366 CD1 LEU A 28 -8.963 11.094 -0.217 1.00 0.00 C ATOM 367 CD2 LEU A 28 -9.541 13.464 -0.031 1.00 0.00 C ATOM 0 H LEU A 28 -8.872 14.653 2.055 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.151 13.775 2.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.970 11.752 1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.423 12.429 2.142 1.00 0.00 H new ATOM 0 HG LEU A 28 -7.666 12.722 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.460 11.044 -1.186 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.157 10.361 -0.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.683 10.877 0.572 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -10.043 13.414 -0.997 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -10.248 13.209 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.165 14.474 0.131 1.00 0.00 H new ATOM 379 N ARG A 29 -7.187 14.897 -0.711 1.00 0.00 N ATOM 380 CA ARG A 29 -6.667 15.360 -1.995 1.00 0.00 C ATOM 381 C ARG A 29 -5.780 16.590 -1.829 1.00 0.00 C ATOM 382 O ARG A 29 -4.890 16.835 -2.644 1.00 0.00 O ATOM 383 CB ARG A 29 -7.827 15.683 -2.940 1.00 0.00 C ATOM 384 CG ARG A 29 -8.252 17.144 -2.751 1.00 0.00 C ATOM 385 CD ARG A 29 -7.388 18.057 -3.626 1.00 0.00 C ATOM 386 NE ARG A 29 -8.195 18.654 -4.686 1.00 0.00 N ATOM 387 CZ ARG A 29 -7.742 18.746 -5.935 1.00 0.00 C ATOM 388 NH1 ARG A 29 -6.551 18.301 -6.239 1.00 0.00 N ATOM 389 NH2 ARG A 29 -8.487 19.287 -6.860 1.00 0.00 N ATOM 0 H ARG A 29 -8.196 14.988 -0.596 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.059 14.560 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.526 15.512 -3.974 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.668 15.020 -2.739 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.303 17.263 -3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.151 17.428 -1.704 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -6.941 18.841 -3.015 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.568 17.486 -4.062 1.00 0.00 H new ATOM 0 HE ARG A 29 -9.126 19.008 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.964 17.881 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.209 18.374 -7.197 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -9.415 19.639 -6.626 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.141 19.358 -7.817 1.00 0.00 H new ATOM 403 N GLU A 30 -6.020 17.359 -0.777 1.00 0.00 N ATOM 404 CA GLU A 30 -5.227 18.558 -0.530 1.00 0.00 C ATOM 405 C GLU A 30 -3.988 18.218 0.288 1.00 0.00 C ATOM 406 O GLU A 30 -2.858 18.480 -0.126 1.00 0.00 O ATOM 407 CB GLU A 30 -6.062 19.595 0.225 1.00 0.00 C ATOM 408 CG GLU A 30 -5.280 20.903 0.335 1.00 0.00 C ATOM 409 CD GLU A 30 -5.171 21.564 -1.033 1.00 0.00 C ATOM 410 OE1 GLU A 30 -6.145 21.525 -1.767 1.00 0.00 O ATOM 411 OE2 GLU A 30 -4.115 22.097 -1.330 1.00 0.00 O ATOM 0 H GLU A 30 -6.749 17.179 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.919 18.969 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -7.005 19.766 -0.295 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.310 19.223 1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.777 21.575 1.034 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.284 20.708 0.734 1.00 0.00 H new ATOM 418 N ILE A 31 -4.220 17.640 1.456 1.00 0.00 N ATOM 419 CA ILE A 31 -3.141 17.266 2.356 1.00 0.00 C ATOM 420 C ILE A 31 -2.116 16.379 1.666 1.00 0.00 C ATOM 421 O ILE A 31 -0.920 16.471 1.938 1.00 0.00 O ATOM 422 CB ILE A 31 -3.731 16.543 3.563 1.00 0.00 C ATOM 423 CG1 ILE A 31 -2.705 16.500 4.687 1.00 0.00 C ATOM 424 CG2 ILE A 31 -4.110 15.115 3.175 1.00 0.00 C ATOM 425 CD1 ILE A 31 -3.390 16.010 5.967 1.00 0.00 C ATOM 0 H ILE A 31 -5.153 17.419 1.804 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.626 18.172 2.675 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.619 17.078 3.899 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.883 15.835 4.421 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.277 17.490 4.844 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.531 14.602 4.040 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.848 15.140 2.373 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.222 14.583 2.835 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.663 15.976 6.778 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.197 16.693 6.232 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.798 15.013 5.803 1.00 0.00 H new ATOM 437 N THR A 32 -2.587 15.524 0.776 1.00 0.00 N ATOM 438 CA THR A 32 -1.691 14.624 0.056 1.00 0.00 C ATOM 439 C THR A 32 -1.244 15.248 -1.262 1.00 0.00 C ATOM 440 O THR A 32 -0.140 14.988 -1.742 1.00 0.00 O ATOM 441 CB THR A 32 -2.385 13.288 -0.216 1.00 0.00 C ATOM 442 OG1 THR A 32 -3.462 13.489 -1.118 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.909 12.709 1.099 1.00 0.00 C ATOM 0 H THR A 32 -3.573 15.431 0.533 1.00 0.00 H new ATOM 0 HA THR A 32 -0.813 14.451 0.678 1.00 0.00 H new ATOM 0 HB THR A 32 -1.674 12.590 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 32 -4.278 13.690 -0.614 1.00 0.00 H new ATOM 0 HG21 THR A 32 -3.404 11.757 0.906 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.077 12.553 1.785 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.621 13.404 1.544 1.00 0.00 H new ATOM 451 N GLY A 33 -2.114 16.059 -1.846 1.00 0.00 N ATOM 452 CA GLY A 33 -1.805 16.706 -3.120 1.00 0.00 C ATOM 453 C GLY A 33 -1.800 15.661 -4.219 1.00 0.00 C ATOM 454 O GLY A 33 -0.981 15.695 -5.136 1.00 0.00 O ATOM 0 H GLY A 33 -3.033 16.286 -1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.543 17.478 -3.338 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.834 17.199 -3.066 1.00 0.00 H new ATOM 458 N ILE A 34 -2.708 14.710 -4.078 1.00 0.00 N ATOM 459 CA ILE A 34 -2.817 13.604 -5.011 1.00 0.00 C ATOM 460 C ILE A 34 -3.807 13.879 -6.131 1.00 0.00 C ATOM 461 O ILE A 34 -4.766 14.634 -5.969 1.00 0.00 O ATOM 462 CB ILE A 34 -3.264 12.379 -4.234 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.194 12.066 -3.183 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.481 11.205 -5.191 1.00 0.00 C ATOM 465 CD1 ILE A 34 -1.100 11.162 -3.762 1.00 0.00 C ATOM 0 H ILE A 34 -3.387 14.684 -3.317 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.844 13.452 -5.478 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.213 12.563 -3.731 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.750 12.994 -2.823 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.655 11.579 -2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.802 10.330 -4.626 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.248 11.467 -5.920 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.549 10.981 -5.709 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.354 10.956 -2.994 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.543 10.225 -4.098 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.624 11.662 -4.606 1.00 0.00 H new ATOM 477 N GLN A 35 -3.566 13.231 -7.263 1.00 0.00 N ATOM 478 CA GLN A 35 -4.432 13.363 -8.422 1.00 0.00 C ATOM 479 C GLN A 35 -4.942 11.987 -8.835 1.00 0.00 C ATOM 480 O GLN A 35 -5.394 11.792 -9.962 1.00 0.00 O ATOM 481 CB GLN A 35 -3.663 13.998 -9.582 1.00 0.00 C ATOM 482 CG GLN A 35 -3.328 15.450 -9.238 1.00 0.00 C ATOM 483 CD GLN A 35 -3.538 16.338 -10.459 1.00 0.00 C ATOM 484 OE1 GLN A 35 -2.593 16.955 -10.949 1.00 0.00 O ATOM 485 NE2 GLN A 35 -4.729 16.438 -10.984 1.00 0.00 N ATOM 0 H GLN A 35 -2.772 12.605 -7.401 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.277 14.002 -8.166 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -2.748 13.438 -9.775 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -4.260 13.957 -10.493 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -3.958 15.792 -8.417 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.295 15.523 -8.899 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.511 15.926 -10.576 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -4.878 17.029 -11.802 1.00 0.00 H new ATOM 494 N ASP A 36 -4.858 11.031 -7.908 1.00 0.00 N ATOM 495 CA ASP A 36 -5.307 9.674 -8.181 1.00 0.00 C ATOM 496 C ASP A 36 -6.422 9.285 -7.222 1.00 0.00 C ATOM 497 O ASP A 36 -6.261 8.386 -6.396 1.00 0.00 O ATOM 498 CB ASP A 36 -4.140 8.695 -8.032 1.00 0.00 C ATOM 499 CG ASP A 36 -3.511 8.420 -9.394 1.00 0.00 C ATOM 500 OD1 ASP A 36 -4.210 7.913 -10.257 1.00 0.00 O ATOM 501 OD2 ASP A 36 -2.340 8.721 -9.555 1.00 0.00 O ATOM 0 H ASP A 36 -4.485 11.174 -6.969 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.684 9.633 -9.203 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.393 9.108 -7.354 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.491 7.763 -7.590 1.00 0.00 H new ATOM 506 N PRO A 37 -7.543 9.941 -7.324 1.00 0.00 N ATOM 507 CA PRO A 37 -8.719 9.670 -6.460 1.00 0.00 C ATOM 508 C PRO A 37 -8.859 8.190 -6.137 1.00 0.00 C ATOM 509 O PRO A 37 -9.525 7.801 -5.179 1.00 0.00 O ATOM 510 CB PRO A 37 -9.873 10.142 -7.326 1.00 0.00 C ATOM 511 CG PRO A 37 -9.321 11.278 -8.127 1.00 0.00 C ATOM 512 CD PRO A 37 -7.817 11.024 -8.279 1.00 0.00 C ATOM 0 HA PRO A 37 -8.657 10.164 -5.490 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -10.233 9.342 -7.973 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -10.717 10.463 -6.716 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -9.804 11.334 -9.103 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -9.504 12.229 -7.626 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.562 10.732 -9.298 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.236 11.917 -8.048 1.00 0.00 H new ATOM 520 N SER A 38 -8.228 7.383 -6.968 1.00 0.00 N ATOM 521 CA SER A 38 -8.268 5.929 -6.817 1.00 0.00 C ATOM 522 C SER A 38 -7.376 5.453 -5.671 1.00 0.00 C ATOM 523 O SER A 38 -7.832 4.729 -4.785 1.00 0.00 O ATOM 524 CB SER A 38 -7.820 5.261 -8.116 1.00 0.00 C ATOM 525 OG SER A 38 -7.994 3.853 -8.004 1.00 0.00 O ATOM 0 H SER A 38 -7.676 7.706 -7.762 1.00 0.00 H new ATOM 0 HA SER A 38 -9.296 5.650 -6.586 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.400 5.645 -8.955 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.775 5.495 -8.317 1.00 0.00 H new ATOM 0 HG SER A 38 -7.709 3.421 -8.836 1.00 0.00 H new ATOM 531 N PHE A 39 -6.109 5.863 -5.680 1.00 0.00 N ATOM 532 CA PHE A 39 -5.193 5.459 -4.621 1.00 0.00 C ATOM 533 C PHE A 39 -5.598 6.194 -3.346 1.00 0.00 C ATOM 534 O PHE A 39 -5.378 5.724 -2.216 1.00 0.00 O ATOM 535 CB PHE A 39 -3.740 5.743 -5.078 1.00 0.00 C ATOM 536 CG PHE A 39 -2.966 6.620 -4.134 1.00 0.00 C ATOM 537 CD1 PHE A 39 -3.467 7.856 -3.763 1.00 0.00 C ATOM 538 CD2 PHE A 39 -1.705 6.211 -3.682 1.00 0.00 C ATOM 539 CE1 PHE A 39 -2.721 8.694 -2.948 1.00 0.00 C ATOM 540 CE2 PHE A 39 -0.955 7.049 -2.855 1.00 0.00 C ATOM 541 CZ PHE A 39 -1.464 8.299 -2.495 1.00 0.00 C ATOM 0 H PHE A 39 -5.701 6.464 -6.396 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.243 4.391 -4.410 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -3.214 4.795 -5.193 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -3.764 6.215 -6.060 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -4.441 8.168 -4.109 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.313 5.248 -3.973 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.116 9.658 -2.663 1.00 0.00 H new ATOM 0 HE2 PHE A 39 0.013 6.733 -2.496 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.884 8.958 -1.866 1.00 0.00 H new ATOM 551 N LEU A 40 -6.265 7.325 -3.554 1.00 0.00 N ATOM 552 CA LEU A 40 -6.769 8.122 -2.457 1.00 0.00 C ATOM 553 C LEU A 40 -7.858 7.340 -1.739 1.00 0.00 C ATOM 554 O LEU A 40 -7.750 7.036 -0.553 1.00 0.00 O ATOM 555 CB LEU A 40 -7.380 9.415 -2.991 1.00 0.00 C ATOM 556 CG LEU A 40 -6.286 10.430 -3.329 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.852 11.489 -4.275 1.00 0.00 C ATOM 558 CD2 LEU A 40 -5.791 11.100 -2.045 1.00 0.00 C ATOM 0 H LEU A 40 -6.466 7.706 -4.479 1.00 0.00 H new ATOM 0 HA LEU A 40 -5.949 8.355 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -7.973 9.203 -3.880 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.058 9.837 -2.249 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.453 9.919 -3.811 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -6.074 12.213 -4.517 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -7.200 11.010 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.686 11.999 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.012 11.822 -2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -6.621 11.612 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.387 10.343 -1.372 1.00 0.00 H new ATOM 570 N HIS A 41 -8.907 7.007 -2.491 1.00 0.00 N ATOM 571 CA HIS A 41 -10.022 6.249 -1.945 1.00 0.00 C ATOM 572 C HIS A 41 -9.504 4.974 -1.298 1.00 0.00 C ATOM 573 O HIS A 41 -9.958 4.585 -0.222 1.00 0.00 O ATOM 574 CB HIS A 41 -11.039 5.932 -3.057 1.00 0.00 C ATOM 575 CG HIS A 41 -11.029 4.462 -3.390 1.00 0.00 C ATOM 576 ND1 HIS A 41 -11.164 3.481 -2.420 1.00 0.00 N ATOM 577 CD2 HIS A 41 -10.914 3.792 -4.584 1.00 0.00 C ATOM 578 CE1 HIS A 41 -11.129 2.288 -3.040 1.00 0.00 C ATOM 579 NE2 HIS A 41 -10.978 2.420 -4.360 1.00 0.00 N ATOM 0 H HIS A 41 -9.004 7.251 -3.477 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.528 6.842 -1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -12.038 6.230 -2.738 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -10.802 6.513 -3.948 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -10.792 4.259 -5.550 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -11.213 1.339 -2.532 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -10.922 1.675 -5.055 1.00 0.00 H new ATOM 587 N GLU A 42 -8.529 4.341 -1.945 1.00 0.00 N ATOM 588 CA GLU A 42 -7.947 3.131 -1.390 1.00 0.00 C ATOM 589 C GLU A 42 -7.579 3.399 0.054 1.00 0.00 C ATOM 590 O GLU A 42 -7.925 2.631 0.956 1.00 0.00 O ATOM 591 CB GLU A 42 -6.702 2.729 -2.180 1.00 0.00 C ATOM 592 CG GLU A 42 -6.010 1.557 -1.481 1.00 0.00 C ATOM 593 CD GLU A 42 -4.773 1.135 -2.267 1.00 0.00 C ATOM 594 OE1 GLU A 42 -4.917 0.835 -3.441 1.00 0.00 O ATOM 595 OE2 GLU A 42 -3.702 1.119 -1.684 1.00 0.00 O ATOM 0 H GLU A 42 -8.134 4.641 -2.836 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.666 2.314 -1.450 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -6.978 2.448 -3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.019 3.575 -2.257 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -5.727 1.843 -0.468 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.699 0.717 -1.394 1.00 0.00 H new ATOM 602 N ALA A 43 -6.893 4.514 0.268 1.00 0.00 N ATOM 603 CA ALA A 43 -6.504 4.894 1.614 1.00 0.00 C ATOM 604 C ALA A 43 -7.738 5.114 2.485 1.00 0.00 C ATOM 605 O ALA A 43 -7.918 4.440 3.495 1.00 0.00 O ATOM 606 CB ALA A 43 -5.670 6.162 1.572 1.00 0.00 C ATOM 0 H ALA A 43 -6.599 5.161 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.911 4.087 2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.382 6.441 2.585 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.775 5.989 0.975 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.254 6.967 1.126 1.00 0.00 H new ATOM 612 N LEU A 44 -8.588 6.058 2.087 1.00 0.00 N ATOM 613 CA LEU A 44 -9.802 6.344 2.850 1.00 0.00 C ATOM 614 C LEU A 44 -10.494 5.041 3.238 1.00 0.00 C ATOM 615 O LEU A 44 -11.242 4.989 4.215 1.00 0.00 O ATOM 616 CB LEU A 44 -10.762 7.197 2.011 1.00 0.00 C ATOM 617 CG LEU A 44 -10.347 8.679 2.024 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.780 9.334 3.335 1.00 0.00 C ATOM 619 CD2 LEU A 44 -8.827 8.816 1.858 1.00 0.00 C ATOM 0 H LEU A 44 -8.462 6.631 1.253 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.526 6.891 3.752 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.776 6.830 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.775 7.097 2.400 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.839 9.180 1.190 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.482 10.382 3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.863 9.265 3.436 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.305 8.822 4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.553 9.871 1.870 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.324 8.301 2.677 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.523 8.373 0.910 1.00 0.00 H new ATOM 631 N LYS A 45 -10.236 3.989 2.467 1.00 0.00 N ATOM 632 CA LYS A 45 -10.837 2.685 2.734 1.00 0.00 C ATOM 633 C LYS A 45 -10.049 1.934 3.805 1.00 0.00 C ATOM 634 O LYS A 45 -10.629 1.301 4.686 1.00 0.00 O ATOM 635 CB LYS A 45 -10.862 1.851 1.449 1.00 0.00 C ATOM 636 CG LYS A 45 -12.300 1.721 0.945 1.00 0.00 C ATOM 637 CD LYS A 45 -12.784 3.077 0.431 1.00 0.00 C ATOM 638 CE LYS A 45 -14.273 2.993 0.085 1.00 0.00 C ATOM 639 NZ LYS A 45 -14.433 2.553 -1.330 1.00 0.00 N ATOM 0 H LYS A 45 -9.618 4.013 1.656 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.854 2.845 3.091 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.241 2.321 0.687 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.442 0.863 1.637 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.352 0.979 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -12.948 1.372 1.749 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -12.619 3.844 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -12.212 3.369 -0.449 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -14.773 2.292 0.753 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -14.746 3.964 0.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.445 2.496 -1.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -13.970 3.238 -1.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -13.996 1.617 -1.454 1.00 0.00 H new ATOM 653 N ALA A 46 -8.725 1.995 3.711 1.00 0.00 N ATOM 654 CA ALA A 46 -7.868 1.303 4.666 1.00 0.00 C ATOM 655 C ALA A 46 -7.800 2.049 6.001 1.00 0.00 C ATOM 656 O ALA A 46 -7.512 1.452 7.038 1.00 0.00 O ATOM 657 CB ALA A 46 -6.461 1.163 4.081 1.00 0.00 C ATOM 0 H ALA A 46 -8.225 2.513 2.988 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.294 0.317 4.853 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.820 0.646 4.795 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.508 0.591 3.154 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.052 2.152 3.877 1.00 0.00 H new ATOM 663 N SER A 47 -8.054 3.353 5.965 1.00 0.00 N ATOM 664 CA SER A 47 -8.007 4.170 7.174 1.00 0.00 C ATOM 665 C SER A 47 -9.334 4.118 7.933 1.00 0.00 C ATOM 666 O SER A 47 -9.466 4.702 9.008 1.00 0.00 O ATOM 667 CB SER A 47 -7.692 5.618 6.804 1.00 0.00 C ATOM 668 OG SER A 47 -8.796 6.177 6.105 1.00 0.00 O ATOM 0 H SER A 47 -8.294 3.866 5.116 1.00 0.00 H new ATOM 0 HA SER A 47 -7.226 3.771 7.821 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.485 6.198 7.703 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.796 5.660 6.185 1.00 0.00 H new ATOM 0 HG SER A 47 -8.933 7.103 6.396 1.00 0.00 H new ATOM 674 N ASN A 48 -10.312 3.417 7.370 1.00 0.00 N ATOM 675 CA ASN A 48 -11.621 3.299 8.007 1.00 0.00 C ATOM 676 C ASN A 48 -12.276 4.668 8.175 1.00 0.00 C ATOM 677 O ASN A 48 -13.097 4.865 9.070 1.00 0.00 O ATOM 678 CB ASN A 48 -11.485 2.635 9.378 1.00 0.00 C ATOM 679 CG ASN A 48 -11.800 1.147 9.267 1.00 0.00 C ATOM 680 OD1 ASN A 48 -10.891 0.319 9.263 1.00 0.00 O ATOM 681 ND2 ASN A 48 -13.044 0.759 9.177 1.00 0.00 N ATOM 0 H ASN A 48 -10.226 2.925 6.481 1.00 0.00 H new ATOM 0 HA ASN A 48 -12.250 2.685 7.362 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.474 2.774 9.761 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.163 3.107 10.089 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.264 -0.234 9.103 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.795 1.449 9.181 1.00 0.00 H new ATOM 688 N GLY A 49 -11.916 5.607 7.306 1.00 0.00 N ATOM 689 CA GLY A 49 -12.489 6.948 7.367 1.00 0.00 C ATOM 690 C GLY A 49 -11.518 7.951 7.989 1.00 0.00 C ATOM 691 O GLY A 49 -11.612 9.152 7.733 1.00 0.00 O ATOM 0 H GLY A 49 -11.237 5.467 6.558 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.756 7.275 6.362 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.410 6.924 7.950 1.00 0.00 H new ATOM 695 N ASP A 50 -10.584 7.461 8.798 1.00 0.00 N ATOM 696 CA ASP A 50 -9.609 8.344 9.432 1.00 0.00 C ATOM 697 C ASP A 50 -8.733 8.998 8.371 1.00 0.00 C ATOM 698 O ASP A 50 -7.831 8.366 7.824 1.00 0.00 O ATOM 699 CB ASP A 50 -8.737 7.551 10.405 1.00 0.00 C ATOM 700 CG ASP A 50 -9.317 7.639 11.811 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.528 7.564 11.935 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.542 7.781 12.743 1.00 0.00 O ATOM 0 H ASP A 50 -10.481 6.473 9.028 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.142 9.119 9.983 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.681 6.509 10.090 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.720 7.942 10.397 1.00 0.00 H new ATOM 707 N ILE A 51 -9.014 10.262 8.070 1.00 0.00 N ATOM 708 CA ILE A 51 -8.249 10.974 7.053 1.00 0.00 C ATOM 709 C ILE A 51 -6.767 11.014 7.416 1.00 0.00 C ATOM 710 O ILE A 51 -5.928 10.549 6.647 1.00 0.00 O ATOM 711 CB ILE A 51 -8.811 12.396 6.869 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.665 12.847 5.411 1.00 0.00 C ATOM 713 CG2 ILE A 51 -8.073 13.391 7.768 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.929 13.604 5.006 1.00 0.00 C ATOM 0 H ILE A 51 -9.755 10.808 8.509 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.343 10.439 6.108 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.866 12.373 7.142 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.789 13.486 5.299 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -8.516 11.985 4.761 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.486 14.389 7.622 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -8.193 13.098 8.811 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.013 13.396 7.512 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.841 13.932 3.970 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.794 12.948 5.107 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -10.056 14.473 5.652 1.00 0.00 H new ATOM 726 N THR A 52 -6.444 11.558 8.583 1.00 0.00 N ATOM 727 CA THR A 52 -5.054 11.630 9.007 1.00 0.00 C ATOM 728 C THR A 52 -4.331 10.334 8.662 1.00 0.00 C ATOM 729 O THR A 52 -3.374 10.330 7.891 1.00 0.00 O ATOM 730 CB THR A 52 -4.963 11.872 10.512 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.432 13.180 10.812 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.505 11.734 10.945 1.00 0.00 C ATOM 0 H THR A 52 -7.115 11.950 9.243 1.00 0.00 H new ATOM 0 HA THR A 52 -4.582 12.461 8.483 1.00 0.00 H new ATOM 0 HB THR A 52 -5.576 11.144 11.044 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.375 13.334 11.778 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.427 11.905 12.019 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.149 10.731 10.710 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.897 12.468 10.416 1.00 0.00 H new ATOM 740 N GLN A 53 -4.794 9.228 9.231 1.00 0.00 N ATOM 741 CA GLN A 53 -4.170 7.945 8.950 1.00 0.00 C ATOM 742 C GLN A 53 -4.047 7.755 7.443 1.00 0.00 C ATOM 743 O GLN A 53 -2.952 7.548 6.924 1.00 0.00 O ATOM 744 CB GLN A 53 -4.995 6.805 9.545 1.00 0.00 C ATOM 745 CG GLN A 53 -5.095 6.971 11.063 1.00 0.00 C ATOM 746 CD GLN A 53 -5.757 5.741 11.676 1.00 0.00 C ATOM 747 OE1 GLN A 53 -5.267 4.556 11.430 1.00 0.00 O flip ATOM 748 NE2 GLN A 53 -6.746 5.862 12.399 1.00 0.00 N flip ATOM 0 H GLN A 53 -5.583 9.193 9.877 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.179 7.932 9.403 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.992 6.798 9.105 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.534 5.847 9.305 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -4.101 7.110 11.489 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -5.673 7.864 11.303 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.128 6.788 12.590 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -7.184 5.036 12.807 1.00 0.00 H new ATOM 757 N ALA A 54 -5.177 7.848 6.742 1.00 0.00 N ATOM 758 CA ALA A 54 -5.172 7.694 5.295 1.00 0.00 C ATOM 759 C ALA A 54 -3.970 8.412 4.723 1.00 0.00 C ATOM 760 O ALA A 54 -3.155 7.825 4.018 1.00 0.00 O ATOM 761 CB ALA A 54 -6.457 8.265 4.690 1.00 0.00 C ATOM 0 H ALA A 54 -6.095 8.027 7.150 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.118 6.633 5.049 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.436 8.141 3.607 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.318 7.736 5.099 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.534 9.325 4.932 1.00 0.00 H new ATOM 767 N VAL A 55 -3.855 9.677 5.067 1.00 0.00 N ATOM 768 CA VAL A 55 -2.733 10.479 4.617 1.00 0.00 C ATOM 769 C VAL A 55 -1.454 9.692 4.798 1.00 0.00 C ATOM 770 O VAL A 55 -0.730 9.413 3.846 1.00 0.00 O ATOM 771 CB VAL A 55 -2.654 11.767 5.431 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.590 12.684 4.841 1.00 0.00 C ATOM 773 CG2 VAL A 55 -4.016 12.461 5.414 1.00 0.00 C ATOM 0 H VAL A 55 -4.523 10.174 5.656 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.868 10.729 3.565 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.384 11.533 6.461 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.537 13.603 5.425 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.623 12.182 4.865 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.848 12.924 3.810 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.962 13.382 5.995 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.292 12.696 4.386 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.766 11.801 5.849 1.00 0.00 H new ATOM 783 N SER A 56 -1.202 9.327 6.038 1.00 0.00 N ATOM 784 CA SER A 56 -0.020 8.551 6.375 1.00 0.00 C ATOM 785 C SER A 56 0.157 7.408 5.382 1.00 0.00 C ATOM 786 O SER A 56 1.239 7.208 4.835 1.00 0.00 O ATOM 787 CB SER A 56 -0.157 7.996 7.789 1.00 0.00 C ATOM 788 OG SER A 56 1.095 7.473 8.211 1.00 0.00 O ATOM 0 H SER A 56 -1.799 9.554 6.833 1.00 0.00 H new ATOM 0 HA SER A 56 0.857 9.197 6.326 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.484 8.781 8.470 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.917 7.215 7.814 1.00 0.00 H new ATOM 0 HG SER A 56 1.011 7.117 9.120 1.00 0.00 H new ATOM 794 N LEU A 57 -0.916 6.665 5.151 1.00 0.00 N ATOM 795 CA LEU A 57 -0.867 5.548 4.215 1.00 0.00 C ATOM 796 C LEU A 57 -0.574 6.037 2.805 1.00 0.00 C ATOM 797 O LEU A 57 -0.035 5.305 1.977 1.00 0.00 O ATOM 798 CB LEU A 57 -2.206 4.815 4.210 1.00 0.00 C ATOM 799 CG LEU A 57 -2.374 4.033 5.509 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.876 4.964 6.611 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.393 2.916 5.286 1.00 0.00 C ATOM 0 H LEU A 57 -1.823 6.812 5.593 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.071 4.875 4.535 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.021 5.530 4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.256 4.137 3.358 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.415 3.609 5.808 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.995 4.401 7.537 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.156 5.768 6.765 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.837 5.389 6.319 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.521 2.350 6.209 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.349 3.349 4.991 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.037 2.251 4.499 1.00 0.00 H new ATOM 813 N LEU A 58 -0.967 7.267 2.540 1.00 0.00 N ATOM 814 CA LEU A 58 -0.784 7.853 1.213 1.00 0.00 C ATOM 815 C LEU A 58 0.536 8.607 1.079 1.00 0.00 C ATOM 816 O LEU A 58 0.904 9.018 -0.022 1.00 0.00 O ATOM 817 CB LEU A 58 -1.945 8.810 0.898 1.00 0.00 C ATOM 818 CG LEU A 58 -3.280 8.060 0.910 1.00 0.00 C ATOM 819 CD1 LEU A 58 -4.422 9.062 0.716 1.00 0.00 C ATOM 820 CD2 LEU A 58 -3.330 7.016 -0.220 1.00 0.00 C ATOM 0 H LEU A 58 -1.414 7.884 3.218 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.766 7.026 0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.968 9.616 1.631 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.789 9.271 -0.078 1.00 0.00 H new ATOM 0 HG LEU A 58 -3.383 7.547 1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.375 8.533 0.724 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.406 9.793 1.524 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.299 9.574 -0.238 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.287 6.495 -0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -3.216 7.515 -1.182 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.522 6.297 -0.087 1.00 0.00 H new ATOM 832 N THR A 59 1.242 8.809 2.180 1.00 0.00 N ATOM 833 CA THR A 59 2.502 9.541 2.112 1.00 0.00 C ATOM 834 C THR A 59 3.631 8.825 2.847 1.00 0.00 C ATOM 835 O THR A 59 4.730 9.365 2.976 1.00 0.00 O ATOM 836 CB THR A 59 2.316 10.940 2.692 1.00 0.00 C ATOM 837 OG1 THR A 59 3.589 11.505 2.979 1.00 0.00 O ATOM 838 CG2 THR A 59 1.483 10.859 3.972 1.00 0.00 C ATOM 0 H THR A 59 0.976 8.487 3.110 1.00 0.00 H new ATOM 0 HA THR A 59 2.786 9.604 1.062 1.00 0.00 H new ATOM 0 HB THR A 59 1.797 11.569 1.969 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.287 10.985 2.528 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.352 11.859 4.384 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.507 10.429 3.745 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.996 10.231 4.700 1.00 0.00 H new ATOM 1457 N ASP A 101 32.262 14.362 -8.082 1.00 0.00 N ATOM 1458 CA ASP A 101 33.290 14.664 -7.091 1.00 0.00 C ATOM 1459 C ASP A 101 33.153 13.757 -5.872 1.00 0.00 C ATOM 1460 O ASP A 101 34.084 13.035 -5.518 1.00 0.00 O ATOM 1461 CB ASP A 101 33.182 16.125 -6.653 1.00 0.00 C ATOM 1462 CG ASP A 101 34.573 16.696 -6.400 1.00 0.00 C ATOM 1463 OD1 ASP A 101 35.487 16.319 -7.117 1.00 0.00 O ATOM 1464 OD2 ASP A 101 34.705 17.501 -5.493 1.00 0.00 O ATOM 0 HA ASP A 101 34.264 14.491 -7.549 1.00 0.00 H new ATOM 0 HB2 ASP A 101 32.675 16.708 -7.422 1.00 0.00 H new ATOM 0 HB3 ASP A 101 32.579 16.199 -5.748 1.00 0.00 H new ATOM 1469 N LEU A 102 31.990 13.803 -5.230 1.00 0.00 N ATOM 1470 CA LEU A 102 31.755 12.981 -4.049 1.00 0.00 C ATOM 1471 C LEU A 102 31.435 11.555 -4.434 1.00 0.00 C ATOM 1472 O LEU A 102 31.755 10.635 -3.710 1.00 0.00 O ATOM 1473 CB LEU A 102 30.575 13.516 -3.237 1.00 0.00 C ATOM 1474 CG LEU A 102 29.356 13.686 -4.154 1.00 0.00 C ATOM 1475 CD1 LEU A 102 28.642 12.339 -4.357 1.00 0.00 C ATOM 1476 CD2 LEU A 102 28.383 14.677 -3.519 1.00 0.00 C ATOM 0 H LEU A 102 31.204 14.393 -5.503 1.00 0.00 H new ATOM 0 HA LEU A 102 32.669 13.014 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 102 30.339 12.830 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 102 30.837 14.471 -2.782 1.00 0.00 H new ATOM 0 HG LEU A 102 29.693 14.057 -5.122 1.00 0.00 H new ATOM 0 HD11 LEU A 102 27.780 12.479 -5.010 1.00 0.00 H new ATOM 0 HD12 LEU A 102 29.331 11.627 -4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 102 28.308 11.955 -3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 102 27.515 14.801 -4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 102 28.060 14.299 -2.549 1.00 0.00 H new ATOM 0 HD23 LEU A 102 28.878 15.639 -3.387 1.00 0.00 H new ATOM 1488 N GLN A 103 30.781 11.379 -5.564 1.00 0.00 N ATOM 1489 CA GLN A 103 30.404 10.047 -6.002 1.00 0.00 C ATOM 1490 C GLN A 103 31.642 9.240 -6.301 1.00 0.00 C ATOM 1491 O GLN A 103 31.726 8.046 -6.004 1.00 0.00 O ATOM 1492 CB GLN A 103 29.522 10.156 -7.243 1.00 0.00 C ATOM 1493 CG GLN A 103 28.159 9.520 -6.967 1.00 0.00 C ATOM 1494 CD GLN A 103 27.181 9.880 -8.080 1.00 0.00 C ATOM 1495 OE1 GLN A 103 27.459 10.763 -8.892 1.00 0.00 O ATOM 1496 NE2 GLN A 103 26.045 9.244 -8.167 1.00 0.00 N ATOM 0 H GLN A 103 30.501 12.132 -6.192 1.00 0.00 H new ATOM 0 HA GLN A 103 29.845 9.543 -5.213 1.00 0.00 H new ATOM 0 HB2 GLN A 103 29.396 11.203 -7.520 1.00 0.00 H new ATOM 0 HB3 GLN A 103 30.002 9.659 -8.086 1.00 0.00 H new ATOM 0 HG2 GLN A 103 28.261 8.437 -6.898 1.00 0.00 H new ATOM 0 HG3 GLN A 103 27.774 9.866 -6.008 1.00 0.00 H new ATOM 0 HE21 GLN A 103 25.817 8.513 -7.493 1.00 0.00 H new ATOM 0 HE22 GLN A 103 25.385 9.478 -8.909 1.00 0.00 H new ATOM 1505 N ALA A 104 32.601 9.913 -6.886 1.00 0.00 N ATOM 1506 CA ALA A 104 33.847 9.289 -7.239 1.00 0.00 C ATOM 1507 C ALA A 104 34.752 9.152 -6.020 1.00 0.00 C ATOM 1508 O ALA A 104 35.268 8.072 -5.745 1.00 0.00 O ATOM 1509 CB ALA A 104 34.529 10.120 -8.319 1.00 0.00 C ATOM 0 H ALA A 104 32.539 10.902 -7.129 1.00 0.00 H new ATOM 0 HA ALA A 104 33.650 8.286 -7.618 1.00 0.00 H new ATOM 0 HB1 ALA A 104 35.475 9.654 -8.593 1.00 0.00 H new ATOM 0 HB2 ALA A 104 33.885 10.176 -9.196 1.00 0.00 H new ATOM 0 HB3 ALA A 104 34.716 11.125 -7.941 1.00 0.00 H new ATOM 1515 N ALA A 105 34.928 10.241 -5.286 1.00 0.00 N ATOM 1516 CA ALA A 105 35.758 10.204 -4.090 1.00 0.00 C ATOM 1517 C ALA A 105 35.178 9.198 -3.102 1.00 0.00 C ATOM 1518 O ALA A 105 35.895 8.381 -2.521 1.00 0.00 O ATOM 1519 CB ALA A 105 35.804 11.591 -3.447 1.00 0.00 C ATOM 0 H ALA A 105 34.514 11.150 -5.493 1.00 0.00 H new ATOM 0 HA ALA A 105 36.770 9.904 -4.362 1.00 0.00 H new ATOM 0 HB1 ALA A 105 36.426 11.557 -2.553 1.00 0.00 H new ATOM 0 HB2 ALA A 105 36.224 12.306 -4.154 1.00 0.00 H new ATOM 0 HB3 ALA A 105 34.795 11.900 -3.175 1.00 0.00 H new ATOM 1525 N ILE A 106 33.864 9.268 -2.937 1.00 0.00 N ATOM 1526 CA ILE A 106 33.152 8.374 -2.036 1.00 0.00 C ATOM 1527 C ILE A 106 33.269 6.936 -2.495 1.00 0.00 C ATOM 1528 O ILE A 106 33.466 6.042 -1.688 1.00 0.00 O ATOM 1529 CB ILE A 106 31.682 8.731 -1.997 1.00 0.00 C ATOM 1530 CG1 ILE A 106 31.494 10.107 -1.349 1.00 0.00 C ATOM 1531 CG2 ILE A 106 30.930 7.677 -1.189 1.00 0.00 C ATOM 1532 CD1 ILE A 106 31.426 9.949 0.171 1.00 0.00 C ATOM 0 H ILE A 106 33.267 9.940 -3.419 1.00 0.00 H new ATOM 0 HA ILE A 106 33.598 8.484 -1.048 1.00 0.00 H new ATOM 0 HB ILE A 106 31.291 8.762 -3.014 1.00 0.00 H new ATOM 0 HG12 ILE A 106 32.320 10.765 -1.621 1.00 0.00 H new ATOM 0 HG13 ILE A 106 30.581 10.573 -1.718 1.00 0.00 H new ATOM 0 HG21 ILE A 106 29.870 7.930 -1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 106 31.057 6.701 -1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 106 31.325 7.646 -0.174 1.00 0.00 H new ATOM 0 HD11 ILE A 106 31.292 10.927 0.633 1.00 0.00 H new ATOM 0 HD12 ILE A 106 30.586 9.306 0.433 1.00 0.00 H new ATOM 0 HD13 ILE A 106 32.352 9.501 0.532 1.00 0.00 H new ATOM 1544 N ALA A 107 33.115 6.718 -3.793 1.00 0.00 N ATOM 1545 CA ALA A 107 33.184 5.371 -4.339 1.00 0.00 C ATOM 1546 C ALA A 107 34.599 4.812 -4.249 1.00 0.00 C ATOM 1547 O ALA A 107 34.795 3.639 -3.931 1.00 0.00 O ATOM 1548 CB ALA A 107 32.735 5.391 -5.791 1.00 0.00 C ATOM 0 H ALA A 107 32.943 7.450 -4.482 1.00 0.00 H new ATOM 0 HA ALA A 107 32.526 4.728 -3.754 1.00 0.00 H new ATOM 0 HB1 ALA A 107 32.786 4.383 -6.202 1.00 0.00 H new ATOM 0 HB2 ALA A 107 31.709 5.755 -5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 107 33.387 6.050 -6.364 1.00 0.00 H new ATOM 1554 N LEU A 108 35.582 5.656 -4.534 1.00 0.00 N ATOM 1555 CA LEU A 108 36.976 5.236 -4.486 1.00 0.00 C ATOM 1556 C LEU A 108 37.384 4.897 -3.057 1.00 0.00 C ATOM 1557 O LEU A 108 38.185 3.991 -2.828 1.00 0.00 O ATOM 1558 CB LEU A 108 37.876 6.350 -5.025 1.00 0.00 C ATOM 1559 CG LEU A 108 39.096 5.732 -5.713 1.00 0.00 C ATOM 1560 CD1 LEU A 108 38.786 5.502 -7.193 1.00 0.00 C ATOM 1561 CD2 LEU A 108 40.290 6.681 -5.584 1.00 0.00 C ATOM 0 H LEU A 108 35.441 6.631 -4.800 1.00 0.00 H new ATOM 0 HA LEU A 108 37.089 4.346 -5.105 1.00 0.00 H new ATOM 0 HB2 LEU A 108 37.323 6.970 -5.730 1.00 0.00 H new ATOM 0 HB3 LEU A 108 38.195 7.001 -4.211 1.00 0.00 H new ATOM 0 HG LEU A 108 39.335 4.780 -5.240 1.00 0.00 H new ATOM 0 HD11 LEU A 108 39.655 5.062 -7.683 1.00 0.00 H new ATOM 0 HD12 LEU A 108 37.936 4.826 -7.286 1.00 0.00 H new ATOM 0 HD13 LEU A 108 38.546 6.454 -7.667 1.00 0.00 H new ATOM 0 HD21 LEU A 108 41.159 6.241 -6.074 1.00 0.00 H new ATOM 0 HD22 LEU A 108 40.050 7.634 -6.057 1.00 0.00 H new ATOM 0 HD23 LEU A 108 40.512 6.845 -4.530 1.00 0.00 H new ATOM 1573 N SER A 109 36.833 5.635 -2.099 1.00 0.00 N ATOM 1574 CA SER A 109 37.154 5.407 -0.695 1.00 0.00 C ATOM 1575 C SER A 109 36.163 4.444 -0.053 1.00 0.00 C ATOM 1576 O SER A 109 36.448 3.835 0.977 1.00 0.00 O ATOM 1577 CB SER A 109 37.126 6.734 0.053 1.00 0.00 C ATOM 1578 OG SER A 109 38.445 7.077 0.456 1.00 0.00 O ATOM 0 H SER A 109 36.168 6.390 -2.267 1.00 0.00 H new ATOM 0 HA SER A 109 38.149 4.965 -0.638 1.00 0.00 H new ATOM 0 HB2 SER A 109 36.714 7.515 -0.586 1.00 0.00 H new ATOM 0 HB3 SER A 109 36.476 6.659 0.924 1.00 0.00 H new ATOM 0 HG SER A 109 38.429 7.931 0.936 1.00 0.00 H new ATOM 1584 N LEU A 110 35.001 4.318 -0.668 1.00 0.00 N ATOM 1585 CA LEU A 110 33.962 3.433 -0.155 1.00 0.00 C ATOM 1586 C LEU A 110 34.228 2.018 -0.641 1.00 0.00 C ATOM 1587 O LEU A 110 33.868 1.036 0.007 1.00 0.00 O ATOM 1588 CB LEU A 110 32.585 3.923 -0.637 1.00 0.00 C ATOM 1589 CG LEU A 110 31.492 2.922 -0.249 1.00 0.00 C ATOM 1590 CD1 LEU A 110 30.633 3.516 0.864 1.00 0.00 C ATOM 1591 CD2 LEU A 110 30.617 2.634 -1.473 1.00 0.00 C ATOM 0 H LEU A 110 34.750 4.815 -1.523 1.00 0.00 H new ATOM 0 HA LEU A 110 33.970 3.439 0.935 1.00 0.00 H new ATOM 0 HB2 LEU A 110 32.366 4.897 -0.200 1.00 0.00 H new ATOM 0 HB3 LEU A 110 32.598 4.055 -1.719 1.00 0.00 H new ATOM 0 HG LEU A 110 31.948 1.996 0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 110 29.855 2.805 1.142 1.00 0.00 H new ATOM 0 HD12 LEU A 110 31.257 3.728 1.732 1.00 0.00 H new ATOM 0 HD13 LEU A 110 30.173 4.440 0.514 1.00 0.00 H new ATOM 0 HD21 LEU A 110 29.837 1.922 -1.203 1.00 0.00 H new ATOM 0 HD22 LEU A 110 30.159 3.561 -1.819 1.00 0.00 H new ATOM 0 HD23 LEU A 110 31.232 2.214 -2.269 1.00 0.00 H new