USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 329 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 47 SER OG : rot -172:sc= -2.61! USER MOD Set 1.2: A 53 GLN : amide:sc= 0 K(o=-2.6,f=-3.6) USER MOD Single : A 27 GLN : amide:sc= -0.371 X(o=-0.37,f=-0.26) USER MOD Single : A 32 THR OG1 : rot -60:sc= -4.76! USER MOD Single : A 35 GLN : amide:sc= -0.937 K(o=-0.94,f=-4.8!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 HIS : no HE2:sc= -0.711 K(o=-0.71,f=-2.7!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN :FLIP amide:sc= -3.08! C(o=-6.4!,f=-3.1!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 THR OG1 : rot 27:sc= 0.978! USER MOD Single : A 103 GLN :FLIP amide:sc= 0 F(o=-1.1!,f=0) USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 343 N GLN A 27 -9.586 17.264 1.477 1.00 0.00 N ATOM 344 CA GLN A 27 -8.558 17.397 2.501 1.00 0.00 C ATOM 345 C GLN A 27 -7.381 16.490 2.172 1.00 0.00 C ATOM 346 O GLN A 27 -6.252 16.951 2.004 1.00 0.00 O ATOM 347 CB GLN A 27 -9.127 17.020 3.871 1.00 0.00 C ATOM 348 CG GLN A 27 -9.301 18.279 4.724 1.00 0.00 C ATOM 349 CD GLN A 27 -7.939 18.900 5.021 1.00 0.00 C ATOM 350 OE1 GLN A 27 -7.171 18.363 5.818 1.00 0.00 O ATOM 351 NE2 GLN A 27 -7.594 20.010 4.426 1.00 0.00 N ATOM 0 HA GLN A 27 -8.221 18.433 2.528 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -10.086 16.516 3.751 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.459 16.319 4.372 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.932 18.998 4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.807 18.029 5.656 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.232 20.454 3.765 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.687 20.433 4.622 1.00 0.00 H new ATOM 360 N LEU A 28 -7.658 15.196 2.069 1.00 0.00 N ATOM 361 CA LEU A 28 -6.617 14.230 1.749 1.00 0.00 C ATOM 362 C LEU A 28 -5.751 14.756 0.611 1.00 0.00 C ATOM 363 O LEU A 28 -4.530 14.839 0.733 1.00 0.00 O ATOM 364 CB LEU A 28 -7.256 12.905 1.333 1.00 0.00 C ATOM 365 CG LEU A 28 -6.219 11.788 1.428 1.00 0.00 C ATOM 366 CD1 LEU A 28 -5.999 11.424 2.898 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.727 10.561 0.667 1.00 0.00 C ATOM 0 H LEU A 28 -8.586 14.795 2.201 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.994 14.073 2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.107 12.681 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.637 12.977 0.314 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.277 12.122 0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.259 10.627 2.969 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.642 12.300 3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.939 11.086 3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.989 9.761 0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.667 10.225 1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.887 10.822 -0.379 1.00 0.00 H new ATOM 379 N ARG A 29 -6.395 15.115 -0.494 1.00 0.00 N ATOM 380 CA ARG A 29 -5.676 15.637 -1.649 1.00 0.00 C ATOM 381 C ARG A 29 -4.978 16.946 -1.293 1.00 0.00 C ATOM 382 O ARG A 29 -3.996 17.328 -1.926 1.00 0.00 O ATOM 383 CB ARG A 29 -6.653 15.872 -2.806 1.00 0.00 C ATOM 384 CG ARG A 29 -6.118 16.982 -3.715 1.00 0.00 C ATOM 385 CD ARG A 29 -6.868 16.968 -5.049 1.00 0.00 C ATOM 386 NE ARG A 29 -6.003 17.465 -6.113 1.00 0.00 N ATOM 387 CZ ARG A 29 -5.588 18.729 -6.129 1.00 0.00 C ATOM 388 NH1 ARG A 29 -5.961 19.551 -5.187 1.00 0.00 N ATOM 389 NH2 ARG A 29 -4.809 19.150 -7.088 1.00 0.00 N ATOM 0 H ARG A 29 -7.406 15.055 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.924 14.908 -1.951 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.784 14.953 -3.377 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.633 16.148 -2.417 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.238 17.951 -3.230 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -5.051 16.841 -3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -7.197 15.955 -5.280 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -7.763 17.586 -4.979 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.711 16.832 -6.858 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -6.571 19.225 -4.438 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.642 20.520 -5.200 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.518 18.510 -7.827 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.492 20.119 -7.099 1.00 0.00 H new ATOM 403 N GLU A 30 -5.492 17.630 -0.279 1.00 0.00 N ATOM 404 CA GLU A 30 -4.906 18.896 0.143 1.00 0.00 C ATOM 405 C GLU A 30 -3.668 18.650 0.995 1.00 0.00 C ATOM 406 O GLU A 30 -2.815 19.524 1.140 1.00 0.00 O ATOM 407 CB GLU A 30 -5.927 19.706 0.943 1.00 0.00 C ATOM 408 CG GLU A 30 -5.447 21.153 1.063 1.00 0.00 C ATOM 409 CD GLU A 30 -6.286 21.902 2.094 1.00 0.00 C ATOM 410 OE1 GLU A 30 -7.498 21.771 2.050 1.00 0.00 O ATOM 411 OE2 GLU A 30 -5.703 22.596 2.910 1.00 0.00 O ATOM 0 H GLU A 30 -6.305 17.334 0.262 1.00 0.00 H new ATOM 0 HA GLU A 30 -4.618 19.457 -0.746 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.899 19.674 0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -6.057 19.271 1.934 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -4.397 21.173 1.354 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.519 21.649 0.095 1.00 0.00 H new ATOM 418 N ILE A 31 -3.584 17.453 1.562 1.00 0.00 N ATOM 419 CA ILE A 31 -2.451 17.097 2.406 1.00 0.00 C ATOM 420 C ILE A 31 -1.375 16.388 1.609 1.00 0.00 C ATOM 421 O ILE A 31 -0.183 16.656 1.761 1.00 0.00 O ATOM 422 CB ILE A 31 -2.910 16.174 3.529 1.00 0.00 C ATOM 423 CG1 ILE A 31 -4.022 16.857 4.320 1.00 0.00 C ATOM 424 CG2 ILE A 31 -1.727 15.873 4.446 1.00 0.00 C ATOM 425 CD1 ILE A 31 -4.514 15.931 5.434 1.00 0.00 C ATOM 0 H ILE A 31 -4.282 16.717 1.454 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.041 18.020 2.816 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.289 15.241 3.112 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.656 17.791 4.747 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.848 17.112 3.656 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.050 15.213 5.251 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.937 15.387 3.873 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.349 16.804 4.869 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.308 16.425 5.994 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.898 15.009 4.998 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.687 15.698 6.105 1.00 0.00 H new ATOM 437 N THR A 32 -1.813 15.466 0.784 1.00 0.00 N ATOM 438 CA THR A 32 -0.904 14.678 -0.028 1.00 0.00 C ATOM 439 C THR A 32 -0.671 15.327 -1.387 1.00 0.00 C ATOM 440 O THR A 32 0.437 15.284 -1.922 1.00 0.00 O ATOM 441 CB THR A 32 -1.505 13.296 -0.237 1.00 0.00 C ATOM 442 OG1 THR A 32 -2.428 13.363 -1.310 1.00 0.00 O ATOM 443 CG2 THR A 32 -2.236 12.852 1.028 1.00 0.00 C ATOM 0 H THR A 32 -2.799 15.239 0.654 1.00 0.00 H new ATOM 0 HA THR A 32 0.053 14.611 0.490 1.00 0.00 H new ATOM 0 HB THR A 32 -0.714 12.581 -0.461 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.137 14.004 -1.092 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.664 11.862 0.872 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.534 12.817 1.861 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.033 13.560 1.255 1.00 0.00 H new ATOM 451 N GLY A 33 -1.719 15.918 -1.946 1.00 0.00 N ATOM 452 CA GLY A 33 -1.601 16.559 -3.251 1.00 0.00 C ATOM 453 C GLY A 33 -1.838 15.551 -4.368 1.00 0.00 C ATOM 454 O GLY A 33 -1.216 15.627 -5.429 1.00 0.00 O ATOM 0 H GLY A 33 -2.647 15.968 -1.525 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.322 17.372 -3.329 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.610 17.001 -3.357 1.00 0.00 H new ATOM 458 N ILE A 34 -2.736 14.603 -4.121 1.00 0.00 N ATOM 459 CA ILE A 34 -3.044 13.577 -5.112 1.00 0.00 C ATOM 460 C ILE A 34 -4.335 13.921 -5.850 1.00 0.00 C ATOM 461 O ILE A 34 -5.280 14.441 -5.257 1.00 0.00 O ATOM 462 CB ILE A 34 -3.182 12.212 -4.431 1.00 0.00 C ATOM 463 CG1 ILE A 34 -2.014 12.009 -3.444 1.00 0.00 C ATOM 464 CG2 ILE A 34 -3.204 11.111 -5.494 1.00 0.00 C ATOM 465 CD1 ILE A 34 -0.982 11.014 -3.973 1.00 0.00 C ATOM 0 H ILE A 34 -3.260 14.523 -3.250 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.228 13.535 -5.833 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.116 12.167 -3.871 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.530 12.967 -3.254 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.404 11.654 -2.490 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.302 10.139 -5.010 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.049 11.269 -6.164 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.277 11.139 -6.066 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.178 10.902 -3.245 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.459 10.048 -4.138 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.572 11.381 -4.914 1.00 0.00 H new ATOM 477 N GLN A 35 -4.362 13.634 -7.147 1.00 0.00 N ATOM 478 CA GLN A 35 -5.537 13.922 -7.963 1.00 0.00 C ATOM 479 C GLN A 35 -6.183 12.631 -8.457 1.00 0.00 C ATOM 480 O GLN A 35 -6.885 12.624 -9.468 1.00 0.00 O ATOM 481 CB GLN A 35 -5.140 14.787 -9.159 1.00 0.00 C ATOM 482 CG GLN A 35 -3.969 15.688 -8.768 1.00 0.00 C ATOM 483 CD GLN A 35 -2.651 14.965 -9.019 1.00 0.00 C ATOM 484 OE1 GLN A 35 -2.645 13.785 -9.370 1.00 0.00 O ATOM 485 NE2 GLN A 35 -1.526 15.606 -8.859 1.00 0.00 N ATOM 0 H GLN A 35 -3.588 13.204 -7.654 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.259 14.459 -7.348 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -4.861 14.155 -10.002 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -5.987 15.392 -9.481 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -4.002 16.612 -9.344 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -4.047 15.965 -7.717 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -1.533 16.584 -8.568 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.640 15.130 -9.025 1.00 0.00 H new ATOM 494 N ASP A 36 -5.934 11.541 -7.740 1.00 0.00 N ATOM 495 CA ASP A 36 -6.492 10.247 -8.113 1.00 0.00 C ATOM 496 C ASP A 36 -7.514 9.789 -7.075 1.00 0.00 C ATOM 497 O ASP A 36 -7.252 8.872 -6.297 1.00 0.00 O ATOM 498 CB ASP A 36 -5.371 9.211 -8.215 1.00 0.00 C ATOM 499 CG ASP A 36 -5.855 7.991 -8.994 1.00 0.00 C ATOM 500 OD1 ASP A 36 -6.824 8.122 -9.721 1.00 0.00 O ATOM 501 OD2 ASP A 36 -5.247 6.943 -8.850 1.00 0.00 O ATOM 0 H ASP A 36 -5.353 11.527 -6.902 1.00 0.00 H new ATOM 0 HA ASP A 36 -6.988 10.346 -9.079 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.505 9.649 -8.711 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.050 8.911 -7.217 1.00 0.00 H new ATOM 506 N PRO A 37 -8.663 10.409 -7.049 1.00 0.00 N ATOM 507 CA PRO A 37 -9.743 10.066 -6.088 1.00 0.00 C ATOM 508 C PRO A 37 -9.796 8.578 -5.786 1.00 0.00 C ATOM 509 O PRO A 37 -10.317 8.151 -4.757 1.00 0.00 O ATOM 510 CB PRO A 37 -10.989 10.517 -6.824 1.00 0.00 C ATOM 511 CG PRO A 37 -10.557 11.714 -7.609 1.00 0.00 C ATOM 512 CD PRO A 37 -9.074 11.508 -7.939 1.00 0.00 C ATOM 0 HA PRO A 37 -9.607 10.536 -5.114 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -11.369 9.731 -7.477 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -11.790 10.768 -6.129 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -11.147 11.813 -8.520 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.703 12.628 -7.034 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.930 11.248 -8.988 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -8.494 12.412 -7.752 1.00 0.00 H new ATOM 520 N SER A 38 -9.251 7.804 -6.701 1.00 0.00 N ATOM 521 CA SER A 38 -9.223 6.355 -6.556 1.00 0.00 C ATOM 522 C SER A 38 -8.197 5.931 -5.506 1.00 0.00 C ATOM 523 O SER A 38 -8.521 5.195 -4.570 1.00 0.00 O ATOM 524 CB SER A 38 -8.876 5.706 -7.895 1.00 0.00 C ATOM 525 OG SER A 38 -10.074 5.348 -8.569 1.00 0.00 O ATOM 0 H SER A 38 -8.819 8.151 -7.557 1.00 0.00 H new ATOM 0 HA SER A 38 -10.210 6.026 -6.232 1.00 0.00 H new ATOM 0 HB2 SER A 38 -8.294 6.396 -8.506 1.00 0.00 H new ATOM 0 HB3 SER A 38 -8.258 4.823 -7.734 1.00 0.00 H new ATOM 0 HG SER A 38 -9.854 4.933 -9.429 1.00 0.00 H new ATOM 531 N PHE A 39 -6.959 6.403 -5.653 1.00 0.00 N ATOM 532 CA PHE A 39 -5.920 6.054 -4.703 1.00 0.00 C ATOM 533 C PHE A 39 -6.178 6.787 -3.389 1.00 0.00 C ATOM 534 O PHE A 39 -5.801 6.323 -2.306 1.00 0.00 O ATOM 535 CB PHE A 39 -4.550 6.397 -5.316 1.00 0.00 C ATOM 536 CG PHE A 39 -3.676 7.130 -4.338 1.00 0.00 C ATOM 537 CD1 PHE A 39 -4.082 8.362 -3.831 1.00 0.00 C ATOM 538 CD2 PHE A 39 -2.447 6.582 -3.953 1.00 0.00 C ATOM 539 CE1 PHE A 39 -3.268 9.049 -2.945 1.00 0.00 C ATOM 540 CE2 PHE A 39 -1.631 7.277 -3.059 1.00 0.00 C ATOM 541 CZ PHE A 39 -2.047 8.513 -2.562 1.00 0.00 C ATOM 0 H PHE A 39 -6.661 7.018 -6.410 1.00 0.00 H new ATOM 0 HA PHE A 39 -5.925 4.986 -4.485 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.053 5.480 -5.634 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -4.692 7.008 -6.207 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.032 8.782 -4.129 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.132 5.627 -4.346 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.585 10.004 -2.552 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -0.683 6.860 -2.753 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.415 9.056 -1.875 1.00 0.00 H new ATOM 551 N LEU A 40 -6.866 7.923 -3.490 1.00 0.00 N ATOM 552 CA LEU A 40 -7.208 8.695 -2.309 1.00 0.00 C ATOM 553 C LEU A 40 -8.286 7.946 -1.547 1.00 0.00 C ATOM 554 O LEU A 40 -8.140 7.655 -0.361 1.00 0.00 O ATOM 555 CB LEU A 40 -7.718 10.086 -2.699 1.00 0.00 C ATOM 556 CG LEU A 40 -6.541 10.967 -3.140 1.00 0.00 C ATOM 557 CD1 LEU A 40 -6.573 11.195 -4.655 1.00 0.00 C ATOM 558 CD2 LEU A 40 -6.617 12.317 -2.425 1.00 0.00 C ATOM 0 H LEU A 40 -7.192 8.322 -4.370 1.00 0.00 H new ATOM 0 HA LEU A 40 -6.322 8.824 -1.688 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -8.445 10.003 -3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.231 10.545 -1.854 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.612 10.459 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -5.730 11.822 -4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.507 10.236 -5.169 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.505 11.690 -4.929 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -5.781 12.942 -2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.555 12.811 -2.679 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -6.569 12.161 -1.347 1.00 0.00 H new ATOM 570 N HIS A 41 -9.361 7.607 -2.255 1.00 0.00 N ATOM 571 CA HIS A 41 -10.446 6.858 -1.646 1.00 0.00 C ATOM 572 C HIS A 41 -9.915 5.521 -1.157 1.00 0.00 C ATOM 573 O HIS A 41 -10.455 4.931 -0.222 1.00 0.00 O ATOM 574 CB HIS A 41 -11.575 6.634 -2.651 1.00 0.00 C ATOM 575 CG HIS A 41 -12.817 6.206 -1.916 1.00 0.00 C ATOM 576 ND1 HIS A 41 -12.908 4.983 -1.270 1.00 0.00 N ATOM 577 CD2 HIS A 41 -14.023 6.829 -1.708 1.00 0.00 C ATOM 578 CE1 HIS A 41 -14.130 4.910 -0.709 1.00 0.00 C ATOM 579 NE2 HIS A 41 -14.849 6.010 -0.945 1.00 0.00 N ATOM 0 H HIS A 41 -9.499 7.838 -3.239 1.00 0.00 H new ATOM 0 HA HIS A 41 -10.844 7.426 -0.805 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -11.767 7.550 -3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -11.287 5.873 -3.376 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -12.181 4.268 -1.227 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -14.290 7.807 -2.080 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -14.485 4.065 -0.138 1.00 0.00 H new ATOM 587 N GLU A 42 -8.827 5.058 -1.776 1.00 0.00 N ATOM 588 CA GLU A 42 -8.221 3.804 -1.359 1.00 0.00 C ATOM 589 C GLU A 42 -7.679 3.991 0.044 1.00 0.00 C ATOM 590 O GLU A 42 -7.899 3.167 0.930 1.00 0.00 O ATOM 591 CB GLU A 42 -7.089 3.410 -2.308 1.00 0.00 C ATOM 592 CG GLU A 42 -6.396 2.150 -1.785 1.00 0.00 C ATOM 593 CD GLU A 42 -5.257 1.760 -2.720 1.00 0.00 C ATOM 594 OE1 GLU A 42 -5.521 1.055 -3.681 1.00 0.00 O ATOM 595 OE2 GLU A 42 -4.138 2.173 -2.464 1.00 0.00 O ATOM 0 H GLU A 42 -8.359 5.526 -2.552 1.00 0.00 H new ATOM 0 HA GLU A 42 -8.966 3.008 -1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.485 3.231 -3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -6.370 4.225 -2.391 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.010 2.327 -0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.114 1.333 -1.711 1.00 0.00 H new ATOM 602 N ALA A 43 -6.986 5.108 0.238 1.00 0.00 N ATOM 603 CA ALA A 43 -6.434 5.427 1.545 1.00 0.00 C ATOM 604 C ALA A 43 -7.556 5.569 2.566 1.00 0.00 C ATOM 605 O ALA A 43 -7.521 4.952 3.627 1.00 0.00 O ATOM 606 CB ALA A 43 -5.654 6.736 1.477 1.00 0.00 C ATOM 0 H ALA A 43 -6.796 5.800 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.767 4.619 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.244 6.967 2.460 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.840 6.638 0.759 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.320 7.540 1.163 1.00 0.00 H new ATOM 612 N LEU A 44 -8.551 6.386 2.236 1.00 0.00 N ATOM 613 CA LEU A 44 -9.680 6.603 3.134 1.00 0.00 C ATOM 614 C LEU A 44 -10.325 5.268 3.503 1.00 0.00 C ATOM 615 O LEU A 44 -10.780 5.077 4.631 1.00 0.00 O ATOM 616 CB LEU A 44 -10.721 7.506 2.460 1.00 0.00 C ATOM 617 CG LEU A 44 -10.365 8.983 2.674 1.00 0.00 C ATOM 618 CD1 LEU A 44 -10.296 9.294 4.169 1.00 0.00 C ATOM 619 CD2 LEU A 44 -9.010 9.282 2.029 1.00 0.00 C ATOM 0 H LEU A 44 -8.599 6.906 1.360 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.316 7.087 4.040 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.766 7.287 1.393 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -11.710 7.300 2.870 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.134 9.604 2.215 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.043 10.345 4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -11.263 9.089 4.628 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.533 8.671 4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -8.758 10.331 2.182 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.244 8.655 2.485 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -9.062 9.073 0.960 1.00 0.00 H new ATOM 631 N LYS A 45 -10.359 4.351 2.542 1.00 0.00 N ATOM 632 CA LYS A 45 -10.950 3.035 2.765 1.00 0.00 C ATOM 633 C LYS A 45 -10.002 2.155 3.579 1.00 0.00 C ATOM 634 O LYS A 45 -10.440 1.270 4.314 1.00 0.00 O ATOM 635 CB LYS A 45 -11.267 2.389 1.405 1.00 0.00 C ATOM 636 CG LYS A 45 -11.090 0.865 1.454 1.00 0.00 C ATOM 637 CD LYS A 45 -9.658 0.502 1.050 1.00 0.00 C ATOM 638 CE LYS A 45 -9.462 -1.010 1.161 1.00 0.00 C ATOM 639 NZ LYS A 45 -8.075 -1.363 0.749 1.00 0.00 N ATOM 0 H LYS A 45 -9.986 4.493 1.604 1.00 0.00 H new ATOM 0 HA LYS A 45 -11.874 3.141 3.334 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.290 2.629 1.116 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -10.613 2.808 0.640 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -11.300 0.496 2.458 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.801 0.384 0.782 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.463 0.830 0.029 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.946 1.019 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -9.643 -1.337 2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.183 -1.528 0.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.942 -2.392 0.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.919 -1.065 -0.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.395 -0.879 1.369 1.00 0.00 H new ATOM 653 N ALA A 46 -8.703 2.404 3.448 1.00 0.00 N ATOM 654 CA ALA A 46 -7.710 1.624 4.179 1.00 0.00 C ATOM 655 C ALA A 46 -7.532 2.166 5.593 1.00 0.00 C ATOM 656 O ALA A 46 -7.051 1.465 6.483 1.00 0.00 O ATOM 657 CB ALA A 46 -6.372 1.666 3.442 1.00 0.00 C ATOM 0 H ALA A 46 -8.316 3.133 2.848 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.060 0.594 4.242 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.635 1.082 3.993 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.494 1.248 2.443 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.032 2.699 3.364 1.00 0.00 H new ATOM 663 N SER A 47 -7.919 3.420 5.790 1.00 0.00 N ATOM 664 CA SER A 47 -7.796 4.054 7.095 1.00 0.00 C ATOM 665 C SER A 47 -9.087 3.891 7.888 1.00 0.00 C ATOM 666 O SER A 47 -9.152 4.241 9.067 1.00 0.00 O ATOM 667 CB SER A 47 -7.482 5.537 6.918 1.00 0.00 C ATOM 668 OG SER A 47 -7.417 6.157 8.192 1.00 0.00 O ATOM 0 H SER A 47 -8.319 4.016 5.065 1.00 0.00 H new ATOM 0 HA SER A 47 -6.986 3.575 7.644 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.535 5.660 6.392 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.250 6.013 6.308 1.00 0.00 H new ATOM 0 HG SER A 47 -7.339 7.127 8.080 1.00 0.00 H new ATOM 674 N ASN A 48 -10.109 3.353 7.233 1.00 0.00 N ATOM 675 CA ASN A 48 -11.394 3.141 7.884 1.00 0.00 C ATOM 676 C ASN A 48 -12.147 4.457 8.052 1.00 0.00 C ATOM 677 O ASN A 48 -12.973 4.598 8.952 1.00 0.00 O ATOM 678 CB ASN A 48 -11.180 2.494 9.252 1.00 0.00 C ATOM 679 CG ASN A 48 -10.033 1.491 9.180 1.00 0.00 C ATOM 680 OD1 ASN A 48 -9.559 1.135 8.017 1.00 0.00 O flip ATOM 681 ND2 ASN A 48 -9.555 1.018 10.211 1.00 0.00 N flip ATOM 0 H ASN A 48 -10.073 3.057 6.257 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.991 2.481 7.254 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.958 3.260 9.995 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.093 1.993 9.573 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -9.926 1.297 11.120 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -8.788 0.348 10.157 1.00 0.00 H new ATOM 688 N GLY A 49 -11.862 5.416 7.176 1.00 0.00 N ATOM 689 CA GLY A 49 -12.527 6.712 7.238 1.00 0.00 C ATOM 690 C GLY A 49 -11.624 7.769 7.867 1.00 0.00 C ATOM 691 O GLY A 49 -11.821 8.967 7.659 1.00 0.00 O ATOM 0 H GLY A 49 -11.182 5.321 6.422 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -12.812 7.025 6.234 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -13.446 6.624 7.817 1.00 0.00 H new ATOM 695 N ASP A 50 -10.635 7.325 8.634 1.00 0.00 N ATOM 696 CA ASP A 50 -9.713 8.253 9.279 1.00 0.00 C ATOM 697 C ASP A 50 -8.859 8.955 8.228 1.00 0.00 C ATOM 698 O ASP A 50 -8.192 8.306 7.425 1.00 0.00 O ATOM 699 CB ASP A 50 -8.814 7.507 10.268 1.00 0.00 C ATOM 700 CG ASP A 50 -9.438 7.531 11.659 1.00 0.00 C ATOM 701 OD1 ASP A 50 -10.656 7.493 11.741 1.00 0.00 O ATOM 702 OD2 ASP A 50 -8.691 7.587 12.621 1.00 0.00 O ATOM 0 H ASP A 50 -10.452 6.340 8.823 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.292 8.999 9.824 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -8.675 6.477 9.940 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.827 7.969 10.295 1.00 0.00 H new ATOM 707 N ILE A 51 -8.897 10.285 8.229 1.00 0.00 N ATOM 708 CA ILE A 51 -8.134 11.060 7.256 1.00 0.00 C ATOM 709 C ILE A 51 -6.649 11.080 7.614 1.00 0.00 C ATOM 710 O ILE A 51 -5.807 10.692 6.806 1.00 0.00 O ATOM 711 CB ILE A 51 -8.700 12.489 7.167 1.00 0.00 C ATOM 712 CG1 ILE A 51 -8.709 12.951 5.707 1.00 0.00 C ATOM 713 CG2 ILE A 51 -7.857 13.464 7.996 1.00 0.00 C ATOM 714 CD1 ILE A 51 -9.594 14.192 5.572 1.00 0.00 C ATOM 0 H ILE A 51 -9.442 10.843 8.886 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.228 10.585 6.279 1.00 0.00 H new ATOM 0 HB ILE A 51 -9.716 12.478 7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -7.694 13.177 5.379 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -9.081 12.154 5.064 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -8.277 14.467 7.917 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.860 13.151 9.040 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.833 13.469 7.622 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -9.602 14.522 4.533 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -10.610 13.950 5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -9.202 14.989 6.203 1.00 0.00 H new ATOM 726 N THR A 52 -6.328 11.526 8.824 1.00 0.00 N ATOM 727 CA THR A 52 -4.936 11.585 9.257 1.00 0.00 C ATOM 728 C THR A 52 -4.212 10.291 8.915 1.00 0.00 C ATOM 729 O THR A 52 -3.155 10.308 8.292 1.00 0.00 O ATOM 730 CB THR A 52 -4.854 11.823 10.761 1.00 0.00 C ATOM 731 OG1 THR A 52 -5.300 13.139 11.058 1.00 0.00 O ATOM 732 CG2 THR A 52 -3.403 11.657 11.208 1.00 0.00 C ATOM 0 H THR A 52 -7.004 11.849 9.516 1.00 0.00 H new ATOM 0 HA THR A 52 -4.458 12.413 8.733 1.00 0.00 H new ATOM 0 HB THR A 52 -5.485 11.106 11.286 1.00 0.00 H new ATOM 0 HG1 THR A 52 -5.249 13.291 12.025 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.332 11.825 12.283 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.064 10.648 10.975 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.776 12.380 10.686 1.00 0.00 H new ATOM 740 N GLN A 53 -4.778 9.166 9.321 1.00 0.00 N ATOM 741 CA GLN A 53 -4.150 7.890 9.027 1.00 0.00 C ATOM 742 C GLN A 53 -4.024 7.725 7.520 1.00 0.00 C ATOM 743 O GLN A 53 -2.931 7.499 7.004 1.00 0.00 O ATOM 744 CB GLN A 53 -4.970 6.741 9.607 1.00 0.00 C ATOM 745 CG GLN A 53 -4.512 6.446 11.037 1.00 0.00 C ATOM 746 CD GLN A 53 -5.055 5.095 11.489 1.00 0.00 C ATOM 747 OE1 GLN A 53 -6.065 4.624 10.964 1.00 0.00 O ATOM 748 NE2 GLN A 53 -4.442 4.438 12.435 1.00 0.00 N ATOM 0 H GLN A 53 -5.652 9.110 9.844 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.160 7.871 9.483 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.029 6.999 9.601 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -4.855 5.851 8.988 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.423 6.445 11.086 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -4.860 7.231 11.709 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.606 4.830 12.869 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.799 3.533 12.741 1.00 0.00 H new ATOM 757 N ALA A 54 -5.145 7.873 6.813 1.00 0.00 N ATOM 758 CA ALA A 54 -5.128 7.756 5.360 1.00 0.00 C ATOM 759 C ALA A 54 -3.891 8.448 4.830 1.00 0.00 C ATOM 760 O ALA A 54 -3.081 7.859 4.115 1.00 0.00 O ATOM 761 CB ALA A 54 -6.380 8.400 4.762 1.00 0.00 C ATOM 0 H ALA A 54 -6.060 8.071 7.217 1.00 0.00 H new ATOM 0 HA ALA A 54 -5.114 6.703 5.079 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.355 8.306 3.676 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -7.267 7.899 5.149 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.412 9.455 5.034 1.00 0.00 H new ATOM 767 N VAL A 55 -3.743 9.695 5.229 1.00 0.00 N ATOM 768 CA VAL A 55 -2.589 10.485 4.843 1.00 0.00 C ATOM 769 C VAL A 55 -1.333 9.667 5.073 1.00 0.00 C ATOM 770 O VAL A 55 -0.564 9.390 4.152 1.00 0.00 O ATOM 771 CB VAL A 55 -2.538 11.755 5.694 1.00 0.00 C ATOM 772 CG1 VAL A 55 -1.407 12.658 5.219 1.00 0.00 C ATOM 773 CG2 VAL A 55 -3.874 12.493 5.591 1.00 0.00 C ATOM 0 H VAL A 55 -4.411 10.186 5.824 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.661 10.759 3.790 1.00 0.00 H new ATOM 0 HB VAL A 55 -2.356 11.483 6.734 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -1.379 13.559 5.831 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -0.458 12.130 5.308 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -1.573 12.932 4.177 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.837 13.398 6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -4.063 12.760 4.551 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -4.675 11.847 5.951 1.00 0.00 H new ATOM 783 N SER A 56 -1.161 9.268 6.318 1.00 0.00 N ATOM 784 CA SER A 56 -0.019 8.459 6.713 1.00 0.00 C ATOM 785 C SER A 56 0.190 7.322 5.721 1.00 0.00 C ATOM 786 O SER A 56 1.303 7.093 5.249 1.00 0.00 O ATOM 787 CB SER A 56 -0.255 7.893 8.110 1.00 0.00 C ATOM 788 OG SER A 56 0.993 7.533 8.688 1.00 0.00 O ATOM 0 H SER A 56 -1.801 9.492 7.080 1.00 0.00 H new ATOM 0 HA SER A 56 0.874 9.083 6.721 1.00 0.00 H new ATOM 0 HB2 SER A 56 -0.758 8.632 8.734 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.909 7.022 8.057 1.00 0.00 H new ATOM 0 HG SER A 56 0.845 7.171 9.586 1.00 0.00 H new ATOM 794 N LEU A 57 -0.887 6.614 5.407 1.00 0.00 N ATOM 795 CA LEU A 57 -0.804 5.505 4.465 1.00 0.00 C ATOM 796 C LEU A 57 -0.374 5.988 3.092 1.00 0.00 C ATOM 797 O LEU A 57 0.205 5.240 2.306 1.00 0.00 O ATOM 798 CB LEU A 57 -2.162 4.822 4.340 1.00 0.00 C ATOM 799 CG LEU A 57 -2.440 4.002 5.594 1.00 0.00 C ATOM 800 CD1 LEU A 57 -2.963 4.918 6.698 1.00 0.00 C ATOM 801 CD2 LEU A 57 -3.490 2.935 5.276 1.00 0.00 C ATOM 0 H LEU A 57 -1.819 6.785 5.786 1.00 0.00 H new ATOM 0 HA LEU A 57 -0.064 4.801 4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.944 5.568 4.201 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.176 4.177 3.461 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.520 3.523 5.929 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -3.162 4.331 7.594 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.217 5.681 6.922 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.884 5.397 6.367 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.692 2.346 6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.409 3.417 4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.117 2.281 4.487 1.00 0.00 H new ATOM 813 N LEU A 58 -0.690 7.235 2.800 1.00 0.00 N ATOM 814 CA LEU A 58 -0.359 7.801 1.494 1.00 0.00 C ATOM 815 C LEU A 58 1.013 8.469 1.468 1.00 0.00 C ATOM 816 O LEU A 58 1.543 8.755 0.394 1.00 0.00 O ATOM 817 CB LEU A 58 -1.434 8.800 1.056 1.00 0.00 C ATOM 818 CG LEU A 58 -2.796 8.093 1.013 1.00 0.00 C ATOM 819 CD1 LEU A 58 -3.916 9.124 0.846 1.00 0.00 C ATOM 820 CD2 LEU A 58 -2.842 7.102 -0.159 1.00 0.00 C ATOM 0 H LEU A 58 -1.169 7.873 3.435 1.00 0.00 H new ATOM 0 HA LEU A 58 -0.324 6.967 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -1.469 9.641 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -1.191 9.206 0.074 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.936 7.552 1.949 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.879 8.614 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.899 9.819 1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -3.768 9.674 -0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.813 6.607 -0.179 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.689 7.639 -1.095 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.057 6.356 -0.036 1.00 0.00 H new ATOM 832 N THR A 59 1.594 8.714 2.631 1.00 0.00 N ATOM 833 CA THR A 59 2.912 9.347 2.676 1.00 0.00 C ATOM 834 C THR A 59 3.945 8.433 3.331 1.00 0.00 C ATOM 835 O THR A 59 5.115 8.796 3.450 1.00 0.00 O ATOM 836 CB THR A 59 2.840 10.673 3.435 1.00 0.00 C ATOM 837 OG1 THR A 59 4.094 10.935 4.050 1.00 0.00 O ATOM 838 CG2 THR A 59 1.754 10.590 4.501 1.00 0.00 C ATOM 0 H THR A 59 1.189 8.492 3.541 1.00 0.00 H new ATOM 0 HA THR A 59 3.224 9.536 1.649 1.00 0.00 H new ATOM 0 HB THR A 59 2.603 11.478 2.740 1.00 0.00 H new ATOM 0 HG1 THR A 59 4.807 10.499 3.538 1.00 0.00 H new ATOM 0 HG21 THR A 59 1.702 11.535 5.042 1.00 0.00 H new ATOM 0 HG22 THR A 59 0.793 10.391 4.027 1.00 0.00 H new ATOM 0 HG23 THR A 59 1.989 9.785 5.198 1.00 0.00 H new ATOM 1457 N ASP A 101 0.046 54.546 -19.772 1.00 0.00 N ATOM 1458 CA ASP A 101 1.246 54.630 -18.945 1.00 0.00 C ATOM 1459 C ASP A 101 2.299 55.536 -19.584 1.00 0.00 C ATOM 1460 O ASP A 101 2.692 56.552 -19.001 1.00 0.00 O ATOM 1461 CB ASP A 101 1.831 53.232 -18.738 1.00 0.00 C ATOM 1462 CG ASP A 101 1.198 52.578 -17.513 1.00 0.00 C ATOM 1463 OD1 ASP A 101 0.042 52.860 -17.246 1.00 0.00 O ATOM 1464 OD2 ASP A 101 1.879 51.802 -16.862 1.00 0.00 O ATOM 0 HA ASP A 101 0.964 55.059 -17.984 1.00 0.00 H new ATOM 0 HB2 ASP A 101 1.651 52.619 -19.621 1.00 0.00 H new ATOM 0 HB3 ASP A 101 2.911 53.296 -18.609 1.00 0.00 H new ATOM 1469 N LEU A 102 2.757 55.175 -20.781 1.00 0.00 N ATOM 1470 CA LEU A 102 3.768 55.984 -21.456 1.00 0.00 C ATOM 1471 C LEU A 102 3.151 57.180 -22.165 1.00 0.00 C ATOM 1472 O LEU A 102 3.835 58.164 -22.394 1.00 0.00 O ATOM 1473 CB LEU A 102 4.625 55.162 -22.444 1.00 0.00 C ATOM 1474 CG LEU A 102 3.791 54.541 -23.577 1.00 0.00 C ATOM 1475 CD1 LEU A 102 2.616 53.754 -23.008 1.00 0.00 C ATOM 1476 CD2 LEU A 102 3.269 55.637 -24.506 1.00 0.00 C ATOM 0 H LEU A 102 2.453 54.347 -21.293 1.00 0.00 H new ATOM 0 HA LEU A 102 4.430 56.350 -20.671 1.00 0.00 H new ATOM 0 HB2 LEU A 102 5.393 55.804 -22.874 1.00 0.00 H new ATOM 0 HB3 LEU A 102 5.139 54.370 -21.900 1.00 0.00 H new ATOM 0 HG LEU A 102 4.431 53.862 -24.141 1.00 0.00 H new ATOM 0 HD11 LEU A 102 2.038 53.322 -23.825 1.00 0.00 H new ATOM 0 HD12 LEU A 102 2.989 52.956 -22.366 1.00 0.00 H new ATOM 0 HD13 LEU A 102 1.980 54.420 -22.426 1.00 0.00 H new ATOM 0 HD21 LEU A 102 2.680 55.187 -25.305 1.00 0.00 H new ATOM 0 HD22 LEU A 102 2.644 56.327 -23.939 1.00 0.00 H new ATOM 0 HD23 LEU A 102 4.110 56.180 -24.937 1.00 0.00 H new ATOM 1488 N GLN A 103 1.862 57.125 -22.494 1.00 0.00 N ATOM 1489 CA GLN A 103 1.241 58.270 -23.154 1.00 0.00 C ATOM 1490 C GLN A 103 1.208 59.426 -22.186 1.00 0.00 C ATOM 1491 O GLN A 103 1.463 60.579 -22.543 1.00 0.00 O ATOM 1492 CB GLN A 103 -0.186 57.944 -23.603 1.00 0.00 C ATOM 1493 CG GLN A 103 -0.186 57.529 -25.078 1.00 0.00 C ATOM 1494 CD GLN A 103 -1.590 57.110 -25.504 1.00 0.00 C ATOM 1495 OE1 GLN A 103 -2.566 57.156 -24.639 1.00 0.00 O flip ATOM 1496 NE2 GLN A 103 -1.803 56.729 -26.655 1.00 0.00 N flip ATOM 0 H GLN A 103 1.246 56.330 -22.322 1.00 0.00 H new ATOM 0 HA GLN A 103 1.825 58.525 -24.038 1.00 0.00 H new ATOM 0 HB2 GLN A 103 -0.595 57.141 -22.990 1.00 0.00 H new ATOM 0 HB3 GLN A 103 -0.829 58.813 -23.460 1.00 0.00 H new ATOM 0 HG2 GLN A 103 0.158 58.357 -25.697 1.00 0.00 H new ATOM 0 HG3 GLN A 103 0.511 56.705 -25.232 1.00 0.00 H new ATOM 0 HE21 GLN A 103 -1.039 56.694 -27.330 1.00 0.00 H new ATOM 0 HE22 GLN A 103 -2.743 56.449 -26.934 1.00 0.00 H new ATOM 1505 N ALA A 104 0.894 59.093 -20.955 1.00 0.00 N ATOM 1506 CA ALA A 104 0.814 60.078 -19.906 1.00 0.00 C ATOM 1507 C ALA A 104 2.202 60.519 -19.464 1.00 0.00 C ATOM 1508 O ALA A 104 2.498 61.710 -19.453 1.00 0.00 O ATOM 1509 CB ALA A 104 0.036 59.505 -18.724 1.00 0.00 C ATOM 0 H ALA A 104 0.689 58.140 -20.656 1.00 0.00 H new ATOM 0 HA ALA A 104 0.292 60.955 -20.290 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -0.024 60.251 -17.932 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -0.970 59.237 -19.046 1.00 0.00 H new ATOM 0 HB3 ALA A 104 0.545 58.617 -18.349 1.00 0.00 H new ATOM 1515 N ALA A 105 3.059 59.567 -19.112 1.00 0.00 N ATOM 1516 CA ALA A 105 4.410 59.918 -18.695 1.00 0.00 C ATOM 1517 C ALA A 105 5.084 60.719 -19.802 1.00 0.00 C ATOM 1518 O ALA A 105 5.614 61.813 -19.574 1.00 0.00 O ATOM 1519 CB ALA A 105 5.221 58.652 -18.407 1.00 0.00 C ATOM 0 H ALA A 105 2.849 58.569 -19.106 1.00 0.00 H new ATOM 0 HA ALA A 105 4.361 60.516 -17.785 1.00 0.00 H new ATOM 0 HB1 ALA A 105 6.229 58.928 -18.096 1.00 0.00 H new ATOM 0 HB2 ALA A 105 4.739 58.084 -17.611 1.00 0.00 H new ATOM 0 HB3 ALA A 105 5.274 58.041 -19.308 1.00 0.00 H new ATOM 1525 N ILE A 106 5.041 60.168 -21.008 1.00 0.00 N ATOM 1526 CA ILE A 106 5.629 60.821 -22.165 1.00 0.00 C ATOM 1527 C ILE A 106 5.068 62.217 -22.342 1.00 0.00 C ATOM 1528 O ILE A 106 5.806 63.152 -22.610 1.00 0.00 O ATOM 1529 CB ILE A 106 5.328 60.029 -23.417 1.00 0.00 C ATOM 1530 CG1 ILE A 106 6.018 58.664 -23.345 1.00 0.00 C ATOM 1531 CG2 ILE A 106 5.838 60.799 -24.633 1.00 0.00 C ATOM 1532 CD1 ILE A 106 7.457 58.789 -23.853 1.00 0.00 C ATOM 0 H ILE A 106 4.604 59.269 -21.208 1.00 0.00 H new ATOM 0 HA ILE A 106 6.705 60.878 -22.001 1.00 0.00 H new ATOM 0 HB ILE A 106 4.252 59.879 -23.503 1.00 0.00 H new ATOM 0 HG12 ILE A 106 6.014 58.297 -22.319 1.00 0.00 H new ATOM 0 HG13 ILE A 106 5.471 57.937 -23.945 1.00 0.00 H new ATOM 0 HG21 ILE A 106 5.623 60.232 -25.539 1.00 0.00 H new ATOM 0 HG22 ILE A 106 5.341 61.768 -24.685 1.00 0.00 H new ATOM 0 HG23 ILE A 106 6.914 60.948 -24.544 1.00 0.00 H new ATOM 0 HD11 ILE A 106 7.947 57.817 -23.801 1.00 0.00 H new ATOM 0 HD12 ILE A 106 7.449 59.137 -24.886 1.00 0.00 H new ATOM 0 HD13 ILE A 106 8.001 59.503 -23.234 1.00 0.00 H new ATOM 1544 N ALA A 107 3.754 62.341 -22.217 1.00 0.00 N ATOM 1545 CA ALA A 107 3.100 63.630 -22.387 1.00 0.00 C ATOM 1546 C ALA A 107 3.454 64.582 -21.246 1.00 0.00 C ATOM 1547 O ALA A 107 3.517 65.795 -21.436 1.00 0.00 O ATOM 1548 CB ALA A 107 1.591 63.429 -22.446 1.00 0.00 C ATOM 0 H ALA A 107 3.123 61.569 -22.000 1.00 0.00 H new ATOM 0 HA ALA A 107 3.449 64.075 -23.319 1.00 0.00 H new ATOM 0 HB1 ALA A 107 1.100 64.394 -22.573 1.00 0.00 H new ATOM 0 HB2 ALA A 107 1.343 62.782 -23.287 1.00 0.00 H new ATOM 0 HB3 ALA A 107 1.249 62.967 -21.520 1.00 0.00 H new ATOM 1554 N LEU A 108 3.690 64.026 -20.065 1.00 0.00 N ATOM 1555 CA LEU A 108 4.043 64.839 -18.908 1.00 0.00 C ATOM 1556 C LEU A 108 5.459 65.378 -19.067 1.00 0.00 C ATOM 1557 O LEU A 108 5.800 66.434 -18.532 1.00 0.00 O ATOM 1558 CB LEU A 108 3.954 63.995 -17.633 1.00 0.00 C ATOM 1559 CG LEU A 108 2.953 64.624 -16.662 1.00 0.00 C ATOM 1560 CD1 LEU A 108 2.663 63.642 -15.524 1.00 0.00 C ATOM 1561 CD2 LEU A 108 3.547 65.909 -16.084 1.00 0.00 C ATOM 0 H LEU A 108 3.644 63.023 -19.883 1.00 0.00 H new ATOM 0 HA LEU A 108 3.347 65.675 -18.835 1.00 0.00 H new ATOM 0 HB2 LEU A 108 3.646 62.979 -17.880 1.00 0.00 H new ATOM 0 HB3 LEU A 108 4.935 63.925 -17.163 1.00 0.00 H new ATOM 0 HG LEU A 108 2.028 64.854 -17.190 1.00 0.00 H new ATOM 0 HD11 LEU A 108 1.950 64.088 -14.831 1.00 0.00 H new ATOM 0 HD12 LEU A 108 2.244 62.723 -15.934 1.00 0.00 H new ATOM 0 HD13 LEU A 108 3.589 63.414 -14.995 1.00 0.00 H new ATOM 0 HD21 LEU A 108 2.836 66.359 -15.392 1.00 0.00 H new ATOM 0 HD22 LEU A 108 4.471 65.677 -15.555 1.00 0.00 H new ATOM 0 HD23 LEU A 108 3.758 66.608 -16.893 1.00 0.00 H new ATOM 1573 N SER A 109 6.279 64.636 -19.799 1.00 0.00 N ATOM 1574 CA SER A 109 7.665 65.031 -20.022 1.00 0.00 C ATOM 1575 C SER A 109 7.846 65.667 -21.394 1.00 0.00 C ATOM 1576 O SER A 109 8.839 66.345 -21.652 1.00 0.00 O ATOM 1577 CB SER A 109 8.553 63.799 -19.930 1.00 0.00 C ATOM 1578 OG SER A 109 9.725 64.112 -19.191 1.00 0.00 O ATOM 0 H SER A 109 6.011 63.760 -20.248 1.00 0.00 H new ATOM 0 HA SER A 109 7.939 65.763 -19.263 1.00 0.00 H new ATOM 0 HB2 SER A 109 8.013 62.984 -19.448 1.00 0.00 H new ATOM 0 HB3 SER A 109 8.821 63.456 -20.929 1.00 0.00 H new ATOM 0 HG SER A 109 10.296 63.318 -19.131 1.00 0.00 H new ATOM 1584 N LEU A 110 6.891 65.421 -22.272 1.00 0.00 N ATOM 1585 CA LEU A 110 6.951 65.948 -23.630 1.00 0.00 C ATOM 1586 C LEU A 110 6.118 67.213 -23.749 1.00 0.00 C ATOM 1587 O LEU A 110 6.260 67.979 -24.702 1.00 0.00 O ATOM 1588 CB LEU A 110 6.427 64.897 -24.613 1.00 0.00 C ATOM 1589 CG LEU A 110 6.276 65.522 -26.000 1.00 0.00 C ATOM 1590 CD1 LEU A 110 6.669 64.498 -27.064 1.00 0.00 C ATOM 1591 CD2 LEU A 110 4.822 65.946 -26.217 1.00 0.00 C ATOM 0 H LEU A 110 6.063 64.860 -22.072 1.00 0.00 H new ATOM 0 HA LEU A 110 7.988 66.187 -23.865 1.00 0.00 H new ATOM 0 HB2 LEU A 110 7.113 64.051 -24.657 1.00 0.00 H new ATOM 0 HB3 LEU A 110 5.467 64.511 -24.271 1.00 0.00 H new ATOM 0 HG LEU A 110 6.924 66.396 -26.075 1.00 0.00 H new ATOM 0 HD11 LEU A 110 6.562 64.942 -28.054 1.00 0.00 H new ATOM 0 HD12 LEU A 110 7.705 64.195 -26.912 1.00 0.00 H new ATOM 0 HD13 LEU A 110 6.021 63.625 -26.986 1.00 0.00 H new ATOM 0 HD21 LEU A 110 4.717 66.391 -27.206 1.00 0.00 H new ATOM 0 HD22 LEU A 110 4.173 65.073 -26.141 1.00 0.00 H new ATOM 0 HD23 LEU A 110 4.539 66.676 -25.459 1.00 0.00 H new