USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 377 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 48 GLN : amide:sc= -2.5! C(o=-3.5!,f=-9.6!) USER MOD Set 1.2: A 68 TYR OH : rot -130:sc= -1.03 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -110:sc= -0.1 (180deg=-0.563) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 GLN : amide:sc= -1.61 K(o=-1.6,f=-13!) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= -0.058 USER MOD Single : A 54 TYR OH : rot 180:sc= -0.353 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.039 X(o=-0.039,f=0) USER MOD Single : A 63 THR OG1 : rot 32:sc= 0.368 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0183 X(o=-0.018,f=-0.018) USER MOD Single : A 70 HIS : no HE2:sc= -11.2! C(o=-11!,f=-14!) USER MOD Single : A 74 THR OG1 : rot 76:sc= 1.14 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -6.712 -3.430 5.535 1.00 0.00 N ATOM 379 CA ALA A 27 -7.015 -2.266 6.350 1.00 0.00 C ATOM 380 C ALA A 27 -6.281 -2.354 7.686 1.00 0.00 C ATOM 381 O ALA A 27 -6.024 -1.336 8.328 1.00 0.00 O ATOM 382 CB ALA A 27 -8.515 -2.149 6.579 1.00 0.00 C ATOM 0 HA ALA A 27 -6.677 -1.375 5.821 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.722 -1.271 7.191 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.023 -2.050 5.620 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.876 -3.042 7.090 1.00 0.00 H new ATOM 388 N SER A 28 -5.944 -3.581 8.105 1.00 0.00 N ATOM 389 CA SER A 28 -5.239 -3.783 9.369 1.00 0.00 C ATOM 390 C SER A 28 -3.977 -2.930 9.436 1.00 0.00 C ATOM 391 O SER A 28 -3.659 -2.353 10.475 1.00 0.00 O ATOM 392 CB SER A 28 -4.879 -5.258 9.550 1.00 0.00 C ATOM 393 OG SER A 28 -5.885 -5.946 10.273 1.00 0.00 O ATOM 0 H SER A 28 -6.147 -4.438 7.590 1.00 0.00 H new ATOM 0 HA SER A 28 -5.905 -3.477 10.175 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.745 -5.725 8.574 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.928 -5.341 10.076 1.00 0.00 H new ATOM 0 HG SER A 28 -5.630 -6.887 10.373 1.00 0.00 H new ATOM 399 N GLU A 29 -3.259 -2.859 8.320 1.00 0.00 N ATOM 400 CA GLU A 29 -2.028 -2.078 8.254 1.00 0.00 C ATOM 401 C GLU A 29 -2.284 -0.621 8.636 1.00 0.00 C ATOM 402 O GLU A 29 -1.612 -0.069 9.511 1.00 0.00 O ATOM 403 CB GLU A 29 -1.430 -2.149 6.846 1.00 0.00 C ATOM 404 CG GLU A 29 -2.431 -1.861 5.737 1.00 0.00 C ATOM 405 CD GLU A 29 -2.344 -0.433 5.233 1.00 0.00 C ATOM 406 OE1 GLU A 29 -1.722 0.405 5.919 1.00 0.00 O ATOM 407 OE2 GLU A 29 -2.898 -0.153 4.149 1.00 0.00 O ATOM 0 H GLU A 29 -3.507 -3.331 7.451 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.320 -2.502 8.966 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.608 -1.437 6.774 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.006 -3.141 6.691 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.257 -2.547 4.908 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.440 -2.053 6.103 1.00 0.00 H new ATOM 414 N ASP A 30 -3.264 -0.005 7.979 1.00 0.00 N ATOM 415 CA ASP A 30 -3.611 1.386 8.246 1.00 0.00 C ATOM 416 C ASP A 30 -4.030 1.573 9.698 1.00 0.00 C ATOM 417 O ASP A 30 -3.635 2.542 10.348 1.00 0.00 O ATOM 418 CB ASP A 30 -4.739 1.838 7.314 1.00 0.00 C ATOM 419 CG ASP A 30 -4.228 2.665 6.150 1.00 0.00 C ATOM 420 OD1 ASP A 30 -3.048 2.503 5.778 1.00 0.00 O ATOM 421 OD2 ASP A 30 -5.010 3.476 5.610 1.00 0.00 O ATOM 0 H ASP A 30 -3.832 -0.449 7.257 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.728 1.998 8.061 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.264 0.963 6.932 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.464 2.422 7.881 1.00 0.00 H new ATOM 426 N GLU A 31 -4.829 0.641 10.201 1.00 0.00 N ATOM 427 CA GLU A 31 -5.299 0.703 11.580 1.00 0.00 C ATOM 428 C GLU A 31 -4.121 0.714 12.547 1.00 0.00 C ATOM 429 O GLU A 31 -4.178 1.340 13.609 1.00 0.00 O ATOM 430 CB GLU A 31 -6.216 -0.481 11.883 1.00 0.00 C ATOM 431 CG GLU A 31 -7.164 -0.234 13.045 1.00 0.00 C ATOM 432 CD GLU A 31 -7.469 -1.495 13.828 1.00 0.00 C ATOM 433 OE1 GLU A 31 -7.878 -2.497 13.204 1.00 0.00 O ATOM 434 OE2 GLU A 31 -7.297 -1.482 15.065 1.00 0.00 O ATOM 0 H GLU A 31 -5.165 -0.166 9.676 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.863 1.627 11.709 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.799 -0.715 10.993 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.605 -1.356 12.103 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.727 0.508 13.714 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.095 0.188 12.666 1.00 0.00 H new ATOM 441 N ALA A 32 -3.053 0.021 12.173 1.00 0.00 N ATOM 442 CA ALA A 32 -1.863 -0.045 13.005 1.00 0.00 C ATOM 443 C ALA A 32 -1.119 1.282 12.998 1.00 0.00 C ATOM 444 O ALA A 32 -0.571 1.702 14.018 1.00 0.00 O ATOM 445 CB ALA A 32 -0.953 -1.171 12.542 1.00 0.00 C ATOM 0 H ALA A 32 -2.988 -0.502 11.300 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.175 -0.250 14.029 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.067 -1.206 13.176 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.485 -2.120 12.609 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.654 -0.995 11.509 1.00 0.00 H new ATOM 451 N ILE A 33 -1.105 1.945 11.847 1.00 0.00 N ATOM 452 CA ILE A 33 -0.422 3.230 11.733 1.00 0.00 C ATOM 453 C ILE A 33 -1.160 4.310 12.513 1.00 0.00 C ATOM 454 O ILE A 33 -0.537 5.161 13.146 1.00 0.00 O ATOM 455 CB ILE A 33 -0.262 3.702 10.273 1.00 0.00 C ATOM 456 CG1 ILE A 33 -0.073 2.512 9.324 1.00 0.00 C ATOM 457 CG2 ILE A 33 0.916 4.661 10.171 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.239 2.914 7.898 1.00 0.00 C ATOM 0 H ILE A 33 -1.552 1.620 10.990 1.00 0.00 H new ATOM 0 HA ILE A 33 0.573 3.072 12.150 1.00 0.00 H new ATOM 0 HB ILE A 33 -1.173 4.221 9.974 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.734 1.884 9.700 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.979 1.906 9.331 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.027 4.993 9.139 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.739 5.524 10.813 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.827 4.154 10.489 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.359 2.020 7.286 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.578 3.517 7.503 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.161 3.495 7.877 1.00 0.00 H new ATOM 470 N ILE A 34 -2.489 4.275 12.468 1.00 0.00 N ATOM 471 CA ILE A 34 -3.293 5.261 13.179 1.00 0.00 C ATOM 472 C ILE A 34 -3.134 5.108 14.685 1.00 0.00 C ATOM 473 O ILE A 34 -3.026 6.100 15.409 1.00 0.00 O ATOM 474 CB ILE A 34 -4.787 5.168 12.812 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.313 3.754 13.048 1.00 0.00 C ATOM 476 CG2 ILE A 34 -5.005 5.584 11.365 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.803 3.619 12.817 1.00 0.00 C ATOM 0 H ILE A 34 -3.027 3.580 11.951 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.927 6.240 12.871 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.342 5.850 13.456 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.787 3.064 12.388 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.083 3.455 14.071 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.065 5.513 11.122 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.669 6.612 11.227 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.437 4.926 10.708 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -7.108 2.589 13.003 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.338 4.284 13.495 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.037 3.887 11.787 1.00 0.00 H new ATOM 489 N LYS A 35 -3.105 3.867 15.154 1.00 0.00 N ATOM 490 CA LYS A 35 -2.942 3.606 16.578 1.00 0.00 C ATOM 491 C LYS A 35 -1.514 3.913 17.006 1.00 0.00 C ATOM 492 O LYS A 35 -1.272 4.420 18.102 1.00 0.00 O ATOM 493 CB LYS A 35 -3.289 2.152 16.905 1.00 0.00 C ATOM 494 CG LYS A 35 -2.345 1.145 16.269 1.00 0.00 C ATOM 495 CD LYS A 35 -2.686 -0.280 16.683 1.00 0.00 C ATOM 496 CE LYS A 35 -1.668 -0.839 17.665 1.00 0.00 C ATOM 497 NZ LYS A 35 -0.858 -1.933 17.063 1.00 0.00 N ATOM 0 H LYS A 35 -3.191 3.032 14.575 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.625 4.254 17.127 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.275 2.018 17.987 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.306 1.946 16.571 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.397 1.232 15.184 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.319 1.373 16.559 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.677 -0.300 17.136 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.726 -0.916 15.799 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.007 -0.039 17.997 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.184 -1.214 18.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.176 -2.287 17.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.486 -2.708 16.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.345 -1.570 16.235 1.00 0.00 H new ATOM 511 N GLY A 36 -0.570 3.611 16.122 1.00 0.00 N ATOM 512 CA GLY A 36 0.825 3.867 16.409 1.00 0.00 C ATOM 513 C GLY A 36 1.143 5.348 16.418 1.00 0.00 C ATOM 514 O GLY A 36 1.868 5.830 17.285 1.00 0.00 O ATOM 0 H GLY A 36 -0.749 3.192 15.209 1.00 0.00 H new ATOM 0 HA2 GLY A 36 1.080 3.436 17.377 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.445 3.368 15.664 1.00 0.00 H new ATOM 518 N LEU A 37 0.589 6.073 15.450 1.00 0.00 N ATOM 519 CA LEU A 37 0.811 7.510 15.350 1.00 0.00 C ATOM 520 C LEU A 37 0.142 8.241 16.510 1.00 0.00 C ATOM 521 O LEU A 37 0.625 9.278 16.965 1.00 0.00 O ATOM 522 CB LEU A 37 0.273 8.039 14.017 1.00 0.00 C ATOM 523 CG LEU A 37 1.339 8.318 12.952 1.00 0.00 C ATOM 524 CD1 LEU A 37 1.028 7.564 11.666 1.00 0.00 C ATOM 525 CD2 LEU A 37 1.445 9.811 12.682 1.00 0.00 C ATOM 0 H LEU A 37 -0.016 5.688 14.725 1.00 0.00 H new ATOM 0 HA LEU A 37 1.884 7.694 15.397 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.438 7.316 13.617 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.280 8.959 14.205 1.00 0.00 H new ATOM 0 HG LEU A 37 2.299 7.966 13.330 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.798 7.777 10.924 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.005 6.493 11.868 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.058 7.881 11.284 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.207 9.990 11.923 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.485 10.186 12.328 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.720 10.328 13.601 1.00 0.00 H new ATOM 537 N ALA A 38 -0.974 7.694 16.984 1.00 0.00 N ATOM 538 CA ALA A 38 -1.708 8.296 18.090 1.00 0.00 C ATOM 539 C ALA A 38 -0.973 8.106 19.414 1.00 0.00 C ATOM 540 O ALA A 38 -1.178 8.867 20.360 1.00 0.00 O ATOM 541 CB ALA A 38 -3.108 7.708 18.173 1.00 0.00 C ATOM 0 H ALA A 38 -1.388 6.836 16.619 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.783 9.367 17.901 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.646 8.166 19.003 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.641 7.904 17.243 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.042 6.632 18.333 1.00 0.00 H new ATOM 547 N ARG A 39 -0.124 7.085 19.483 1.00 0.00 N ATOM 548 CA ARG A 39 0.628 6.802 20.703 1.00 0.00 C ATOM 549 C ARG A 39 2.098 7.195 20.562 1.00 0.00 C ATOM 550 O ARG A 39 2.772 7.462 21.556 1.00 0.00 O ATOM 551 CB ARG A 39 0.513 5.319 21.063 1.00 0.00 C ATOM 552 CG ARG A 39 0.030 5.077 22.484 1.00 0.00 C ATOM 553 CD ARG A 39 -0.969 3.932 22.548 1.00 0.00 C ATOM 554 NE ARG A 39 -0.339 2.676 22.953 1.00 0.00 N ATOM 555 CZ ARG A 39 -0.878 1.477 22.749 1.00 0.00 C ATOM 556 NH1 ARG A 39 -2.056 1.365 22.147 1.00 0.00 N ATOM 557 NH2 ARG A 39 -0.236 0.386 23.149 1.00 0.00 N ATOM 0 H ARG A 39 0.061 6.442 18.713 1.00 0.00 H new ATOM 0 HA ARG A 39 0.197 7.402 21.505 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.173 4.836 20.367 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.486 4.845 20.932 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.882 4.853 23.126 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.431 5.985 22.872 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.763 4.183 23.252 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.437 3.804 21.572 1.00 0.00 H new ATOM 0 HE ARG A 39 0.567 2.722 23.419 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -2.552 2.201 21.838 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -2.465 0.443 21.993 1.00 0.00 H new ATOM 0 HH21 ARG A 39 0.669 0.468 23.612 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.648 -0.534 22.993 1.00 0.00 H new ATOM 571 N PHE A 40 2.591 7.222 19.329 1.00 0.00 N ATOM 572 CA PHE A 40 3.985 7.575 19.076 1.00 0.00 C ATOM 573 C PHE A 40 4.093 8.894 18.317 1.00 0.00 C ATOM 574 O PHE A 40 3.516 9.051 17.241 1.00 0.00 O ATOM 575 CB PHE A 40 4.676 6.465 18.289 1.00 0.00 C ATOM 576 CG PHE A 40 4.961 5.238 19.107 1.00 0.00 C ATOM 577 CD1 PHE A 40 6.054 5.197 19.959 1.00 0.00 C ATOM 578 CD2 PHE A 40 4.136 4.129 19.026 1.00 0.00 C ATOM 579 CE1 PHE A 40 6.317 4.071 20.715 1.00 0.00 C ATOM 580 CE2 PHE A 40 4.395 2.999 19.780 1.00 0.00 C ATOM 581 CZ PHE A 40 5.486 2.970 20.625 1.00 0.00 C ATOM 0 H PHE A 40 2.050 7.005 18.492 1.00 0.00 H new ATOM 0 HA PHE A 40 4.480 7.695 20.040 1.00 0.00 H new ATOM 0 HB2 PHE A 40 4.050 6.189 17.440 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.613 6.847 17.883 1.00 0.00 H new ATOM 0 HD1 PHE A 40 6.707 6.054 20.032 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.281 4.147 18.367 1.00 0.00 H new ATOM 0 HE1 PHE A 40 7.171 4.051 21.376 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.744 2.140 19.708 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.690 2.089 21.215 1.00 0.00 H new ATOM 591 N THR A 41 4.839 9.836 18.886 1.00 0.00 N ATOM 592 CA THR A 41 5.030 11.142 18.267 1.00 0.00 C ATOM 593 C THR A 41 6.325 11.789 18.750 1.00 0.00 C ATOM 594 O THR A 41 6.317 12.592 19.682 1.00 0.00 O ATOM 595 CB THR A 41 3.845 12.057 18.577 1.00 0.00 C ATOM 596 OG1 THR A 41 3.251 11.706 19.814 1.00 0.00 O ATOM 597 CG2 THR A 41 2.763 12.015 17.520 1.00 0.00 C ATOM 0 H THR A 41 5.322 9.718 19.777 1.00 0.00 H new ATOM 0 HA THR A 41 5.096 10.997 17.189 1.00 0.00 H new ATOM 0 HB THR A 41 4.259 13.065 18.609 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.496 12.304 19.996 1.00 0.00 H new ATOM 0 HG21 THR A 41 1.952 12.687 17.802 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.178 12.329 16.562 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.378 10.999 17.433 1.00 0.00 H new ATOM 605 N LYS A 42 7.434 11.431 18.112 1.00 0.00 N ATOM 606 CA LYS A 42 8.735 11.978 18.480 1.00 0.00 C ATOM 607 C LYS A 42 8.884 13.416 17.989 1.00 0.00 C ATOM 608 O LYS A 42 9.538 14.234 18.634 1.00 0.00 O ATOM 609 CB LYS A 42 9.857 11.111 17.908 1.00 0.00 C ATOM 610 CG LYS A 42 9.710 10.826 16.422 1.00 0.00 C ATOM 611 CD LYS A 42 10.998 11.113 15.668 1.00 0.00 C ATOM 612 CE LYS A 42 11.123 12.588 15.322 1.00 0.00 C ATOM 613 NZ LYS A 42 11.872 13.342 16.365 1.00 0.00 N ATOM 0 H LYS A 42 7.458 10.766 17.339 1.00 0.00 H new ATOM 0 HA LYS A 42 8.805 11.978 19.568 1.00 0.00 H new ATOM 0 HB2 LYS A 42 10.812 11.607 18.081 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.886 10.165 18.449 1.00 0.00 H new ATOM 0 HG2 LYS A 42 9.427 9.783 16.277 1.00 0.00 H new ATOM 0 HG3 LYS A 42 8.904 11.435 16.012 1.00 0.00 H new ATOM 0 HD2 LYS A 42 11.851 10.806 16.273 1.00 0.00 H new ATOM 0 HD3 LYS A 42 11.026 10.520 14.754 1.00 0.00 H new ATOM 0 HE2 LYS A 42 11.630 12.694 14.363 1.00 0.00 H new ATOM 0 HE3 LYS A 42 10.129 13.019 15.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 11.219 13.971 16.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 12.302 12.673 17.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 12.618 13.909 15.915 1.00 0.00 H new ATOM 627 N GLY A 43 8.274 13.716 16.847 1.00 0.00 N ATOM 628 CA GLY A 43 8.355 15.057 16.298 1.00 0.00 C ATOM 629 C GLY A 43 8.460 15.067 14.784 1.00 0.00 C ATOM 630 O GLY A 43 9.560 15.113 14.233 1.00 0.00 O ATOM 0 H GLY A 43 7.727 13.057 16.293 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.473 15.622 16.600 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.221 15.566 16.721 1.00 0.00 H new ATOM 634 N GLN A 44 7.313 15.029 14.111 1.00 0.00 N ATOM 635 CA GLN A 44 7.277 15.039 12.651 1.00 0.00 C ATOM 636 C GLN A 44 8.111 13.899 12.070 1.00 0.00 C ATOM 637 O GLN A 44 8.972 14.117 11.217 1.00 0.00 O ATOM 638 CB GLN A 44 7.783 16.382 12.119 1.00 0.00 C ATOM 639 CG GLN A 44 7.013 16.882 10.906 1.00 0.00 C ATOM 640 CD GLN A 44 7.475 18.250 10.446 1.00 0.00 C ATOM 641 OE1 GLN A 44 6.920 19.274 10.848 1.00 0.00 O ATOM 642 NE2 GLN A 44 8.495 18.277 9.597 1.00 0.00 N ATOM 0 H GLN A 44 6.395 14.991 14.554 1.00 0.00 H new ATOM 0 HA GLN A 44 6.242 14.896 12.339 1.00 0.00 H new ATOM 0 HB2 GLN A 44 7.718 17.126 12.913 1.00 0.00 H new ATOM 0 HB3 GLN A 44 8.837 16.286 11.857 1.00 0.00 H new ATOM 0 HG2 GLN A 44 7.128 16.170 10.089 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.951 16.923 11.146 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.926 17.405 9.289 1.00 0.00 H new ATOM 0 HE22 GLN A 44 8.848 19.170 9.252 1.00 0.00 H new ATOM 651 N GLN A 45 7.848 12.684 12.536 1.00 0.00 N ATOM 652 CA GLN A 45 8.571 11.511 12.061 1.00 0.00 C ATOM 653 C GLN A 45 8.022 10.239 12.700 1.00 0.00 C ATOM 654 O GLN A 45 8.772 9.321 13.029 1.00 0.00 O ATOM 655 CB GLN A 45 10.067 11.651 12.360 1.00 0.00 C ATOM 656 CG GLN A 45 10.921 11.823 11.113 1.00 0.00 C ATOM 657 CD GLN A 45 10.887 10.603 10.212 1.00 0.00 C ATOM 658 OE1 GLN A 45 9.986 9.771 10.308 1.00 0.00 O ATOM 659 NE2 GLN A 45 11.872 10.493 9.329 1.00 0.00 N ATOM 0 H GLN A 45 7.139 12.485 13.242 1.00 0.00 H new ATOM 0 HA GLN A 45 8.433 11.439 10.982 1.00 0.00 H new ATOM 0 HB2 GLN A 45 10.220 12.508 13.016 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.405 10.769 12.904 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.573 12.692 10.555 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.951 12.025 11.407 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.599 11.207 9.284 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.902 9.694 8.695 1.00 0.00 H new ATOM 668 N ARG A 46 6.705 10.195 12.875 1.00 0.00 N ATOM 669 CA ARG A 46 6.051 9.038 13.478 1.00 0.00 C ATOM 670 C ARG A 46 5.697 7.996 12.419 1.00 0.00 C ATOM 671 O ARG A 46 5.629 6.804 12.708 1.00 0.00 O ATOM 672 CB ARG A 46 4.781 9.458 14.235 1.00 0.00 C ATOM 673 CG ARG A 46 4.693 10.948 14.534 1.00 0.00 C ATOM 674 CD ARG A 46 3.948 11.694 13.437 1.00 0.00 C ATOM 675 NE ARG A 46 4.285 13.115 13.413 1.00 0.00 N ATOM 676 CZ ARG A 46 3.591 14.058 14.052 1.00 0.00 C ATOM 677 NH1 ARG A 46 2.519 13.740 14.765 1.00 0.00 N ATOM 678 NH2 ARG A 46 3.975 15.326 13.978 1.00 0.00 N ATOM 0 H ARG A 46 6.069 10.947 12.608 1.00 0.00 H new ATOM 0 HA ARG A 46 6.753 8.596 14.185 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.910 9.165 13.649 1.00 0.00 H new ATOM 0 HB3 ARG A 46 4.734 8.907 15.175 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.186 11.100 15.487 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.697 11.359 14.638 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.186 11.249 12.471 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.874 11.579 13.586 1.00 0.00 H new ATOM 0 HE ARG A 46 5.101 13.404 12.874 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.219 12.767 14.828 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.995 14.468 15.250 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.800 15.578 13.433 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.446 16.049 14.466 1.00 0.00 H new ATOM 692 N PHE A 47 5.461 8.457 11.195 1.00 0.00 N ATOM 693 CA PHE A 47 5.100 7.570 10.093 1.00 0.00 C ATOM 694 C PHE A 47 6.172 6.508 9.845 1.00 0.00 C ATOM 695 O PHE A 47 5.865 5.327 9.686 1.00 0.00 O ATOM 696 CB PHE A 47 4.870 8.385 8.819 1.00 0.00 C ATOM 697 CG PHE A 47 3.976 9.575 9.024 1.00 0.00 C ATOM 698 CD1 PHE A 47 2.661 9.411 9.427 1.00 0.00 C ATOM 699 CD2 PHE A 47 4.455 10.859 8.815 1.00 0.00 C ATOM 700 CE1 PHE A 47 1.839 10.505 9.617 1.00 0.00 C ATOM 701 CE2 PHE A 47 3.637 11.957 9.003 1.00 0.00 C ATOM 702 CZ PHE A 47 2.327 11.780 9.405 1.00 0.00 C ATOM 0 H PHE A 47 5.513 9.443 10.940 1.00 0.00 H new ATOM 0 HA PHE A 47 4.180 7.056 10.370 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.832 8.725 8.435 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.433 7.739 8.057 1.00 0.00 H new ATOM 0 HD1 PHE A 47 2.274 8.417 9.595 1.00 0.00 H new ATOM 0 HD2 PHE A 47 5.479 11.003 8.502 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.815 10.364 9.931 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.021 12.952 8.836 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.686 12.636 9.553 1.00 0.00 H new ATOM 712 N GLN A 48 7.430 6.933 9.802 1.00 0.00 N ATOM 713 CA GLN A 48 8.535 6.008 9.564 1.00 0.00 C ATOM 714 C GLN A 48 8.754 5.089 10.764 1.00 0.00 C ATOM 715 O GLN A 48 8.762 3.864 10.631 1.00 0.00 O ATOM 716 CB GLN A 48 9.820 6.781 9.261 1.00 0.00 C ATOM 717 CG GLN A 48 9.719 7.677 8.039 1.00 0.00 C ATOM 718 CD GLN A 48 11.004 7.711 7.234 1.00 0.00 C ATOM 719 OE1 GLN A 48 11.884 6.867 7.413 1.00 0.00 O ATOM 720 NE2 GLN A 48 11.119 8.690 6.344 1.00 0.00 N ATOM 0 H GLN A 48 7.710 7.906 9.928 1.00 0.00 H new ATOM 0 HA GLN A 48 8.275 5.392 8.703 1.00 0.00 H new ATOM 0 HB2 GLN A 48 10.080 7.390 10.127 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.634 6.072 9.114 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.905 7.328 7.403 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.465 8.689 8.355 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.364 9.367 6.230 1.00 0.00 H new ATOM 0 HE22 GLN A 48 11.962 8.765 5.775 1.00 0.00 H new ATOM 729 N GLN A 49 8.939 5.693 11.933 1.00 0.00 N ATOM 730 CA GLN A 49 9.168 4.932 13.157 1.00 0.00 C ATOM 731 C GLN A 49 8.020 3.963 13.424 1.00 0.00 C ATOM 732 O GLN A 49 8.245 2.805 13.775 1.00 0.00 O ATOM 733 CB GLN A 49 9.340 5.882 14.345 1.00 0.00 C ATOM 734 CG GLN A 49 10.656 5.696 15.083 1.00 0.00 C ATOM 735 CD GLN A 49 11.346 7.012 15.384 1.00 0.00 C ATOM 736 OE1 GLN A 49 11.966 7.615 14.508 1.00 0.00 O ATOM 737 NE2 GLN A 49 11.243 7.466 16.628 1.00 0.00 N ATOM 0 H GLN A 49 8.935 6.705 12.059 1.00 0.00 H new ATOM 0 HA GLN A 49 10.081 4.351 13.028 1.00 0.00 H new ATOM 0 HB2 GLN A 49 9.273 6.911 13.990 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.516 5.731 15.043 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.473 5.164 16.017 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.319 5.071 14.485 1.00 0.00 H new ATOM 0 HE21 GLN A 49 10.719 6.934 17.323 1.00 0.00 H new ATOM 0 HE22 GLN A 49 11.688 8.346 16.888 1.00 0.00 H new ATOM 746 N ILE A 50 6.792 4.440 13.256 1.00 0.00 N ATOM 747 CA ILE A 50 5.622 3.603 13.482 1.00 0.00 C ATOM 748 C ILE A 50 5.610 2.420 12.520 1.00 0.00 C ATOM 749 O ILE A 50 5.290 1.298 12.909 1.00 0.00 O ATOM 750 CB ILE A 50 4.307 4.405 13.355 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.167 3.668 14.061 1.00 0.00 C ATOM 752 CG2 ILE A 50 3.952 4.667 11.897 1.00 0.00 C ATOM 753 CD1 ILE A 50 2.772 2.367 13.395 1.00 0.00 C ATOM 0 H ILE A 50 6.582 5.395 12.966 1.00 0.00 H new ATOM 0 HA ILE A 50 5.687 3.229 14.504 1.00 0.00 H new ATOM 0 HB ILE A 50 4.455 5.371 13.837 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.462 3.463 15.090 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.296 4.322 14.104 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.022 5.233 11.845 1.00 0.00 H new ATOM 0 HG22 ILE A 50 4.751 5.238 11.425 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.828 3.717 11.376 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.959 1.904 13.954 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.444 2.565 12.375 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.629 1.693 13.376 1.00 0.00 H new ATOM 765 N TYR A 51 5.968 2.677 11.266 1.00 0.00 N ATOM 766 CA TYR A 51 6.001 1.624 10.258 1.00 0.00 C ATOM 767 C TYR A 51 6.914 0.488 10.694 1.00 0.00 C ATOM 768 O TYR A 51 6.593 -0.686 10.516 1.00 0.00 O ATOM 769 CB TYR A 51 6.470 2.165 8.907 1.00 0.00 C ATOM 770 CG TYR A 51 6.458 1.116 7.816 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.286 0.802 7.138 1.00 0.00 C ATOM 772 CD2 TYR A 51 7.617 0.432 7.471 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.270 -0.162 6.147 1.00 0.00 C ATOM 774 CE2 TYR A 51 7.609 -0.533 6.482 1.00 0.00 C ATOM 775 CZ TYR A 51 6.434 -0.826 5.823 1.00 0.00 C ATOM 776 OH TYR A 51 6.422 -1.786 4.837 1.00 0.00 O ATOM 0 H TYR A 51 6.238 3.600 10.925 1.00 0.00 H new ATOM 0 HA TYR A 51 4.985 1.246 10.150 1.00 0.00 H new ATOM 0 HB2 TYR A 51 5.829 2.996 8.612 1.00 0.00 H new ATOM 0 HB3 TYR A 51 7.480 2.562 9.011 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.372 1.320 7.390 1.00 0.00 H new ATOM 0 HD2 TYR A 51 8.540 0.658 7.984 1.00 0.00 H new ATOM 0 HE1 TYR A 51 4.351 -0.394 5.630 1.00 0.00 H new ATOM 0 HE2 TYR A 51 8.519 -1.055 6.226 1.00 0.00 H new ATOM 0 HH TYR A 51 7.323 -2.157 4.731 1.00 0.00 H new ATOM 786 N TYR A 52 8.060 0.848 11.258 1.00 0.00 N ATOM 787 CA TYR A 52 9.027 -0.143 11.714 1.00 0.00 C ATOM 788 C TYR A 52 8.474 -0.975 12.862 1.00 0.00 C ATOM 789 O TYR A 52 8.647 -2.193 12.895 1.00 0.00 O ATOM 790 CB TYR A 52 10.329 0.538 12.143 1.00 0.00 C ATOM 791 CG TYR A 52 11.072 1.202 11.006 1.00 0.00 C ATOM 792 CD1 TYR A 52 11.264 0.544 9.798 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.583 2.487 11.143 1.00 0.00 C ATOM 794 CE1 TYR A 52 11.945 1.148 8.758 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.265 3.097 10.107 1.00 0.00 C ATOM 796 CZ TYR A 52 12.443 2.423 8.918 1.00 0.00 C ATOM 797 OH TYR A 52 13.122 3.027 7.885 1.00 0.00 O ATOM 0 H TYR A 52 8.342 1.816 11.410 1.00 0.00 H new ATOM 0 HA TYR A 52 9.231 -0.812 10.878 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.104 1.286 12.904 1.00 0.00 H new ATOM 0 HB3 TYR A 52 10.980 -0.203 12.607 1.00 0.00 H new ATOM 0 HD1 TYR A 52 10.875 -0.455 9.669 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.445 3.017 12.074 1.00 0.00 H new ATOM 0 HE1 TYR A 52 12.086 0.623 7.825 1.00 0.00 H new ATOM 0 HE2 TYR A 52 12.656 4.096 10.229 1.00 0.00 H new ATOM 0 HH TYR A 52 13.406 3.924 8.160 1.00 0.00 H new ATOM 807 N ALA A 53 7.815 -0.317 13.808 1.00 0.00 N ATOM 808 CA ALA A 53 7.253 -1.018 14.955 1.00 0.00 C ATOM 809 C ALA A 53 6.129 -1.954 14.528 1.00 0.00 C ATOM 810 O ALA A 53 6.148 -3.145 14.835 1.00 0.00 O ATOM 811 CB ALA A 53 6.749 -0.022 15.987 1.00 0.00 C ATOM 0 H ALA A 53 7.658 0.691 13.804 1.00 0.00 H new ATOM 0 HA ALA A 53 8.042 -1.621 15.404 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.332 -0.560 16.838 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.576 0.604 16.323 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.977 0.605 15.541 1.00 0.00 H new ATOM 817 N TYR A 54 5.160 -1.408 13.804 1.00 0.00 N ATOM 818 CA TYR A 54 4.034 -2.197 13.318 1.00 0.00 C ATOM 819 C TYR A 54 4.410 -3.002 12.067 1.00 0.00 C ATOM 820 O TYR A 54 3.561 -3.666 11.474 1.00 0.00 O ATOM 821 CB TYR A 54 2.812 -1.297 13.064 1.00 0.00 C ATOM 822 CG TYR A 54 2.501 -1.023 11.606 1.00 0.00 C ATOM 823 CD1 TYR A 54 1.665 -1.866 10.883 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.036 0.080 10.959 1.00 0.00 C ATOM 825 CE1 TYR A 54 1.374 -1.615 9.556 1.00 0.00 C ATOM 826 CE2 TYR A 54 2.751 0.337 9.633 1.00 0.00 C ATOM 827 CZ TYR A 54 1.920 -0.511 8.935 1.00 0.00 C ATOM 828 OH TYR A 54 1.634 -0.256 7.615 1.00 0.00 O ATOM 0 H TYR A 54 5.131 -0.423 13.540 1.00 0.00 H new ATOM 0 HA TYR A 54 3.767 -2.916 14.092 1.00 0.00 H new ATOM 0 HB2 TYR A 54 1.939 -1.760 13.524 1.00 0.00 H new ATOM 0 HB3 TYR A 54 2.972 -0.345 13.570 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.236 -2.731 11.366 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.687 0.750 11.502 1.00 0.00 H new ATOM 0 HE1 TYR A 54 0.723 -2.280 9.008 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.178 1.200 9.144 1.00 0.00 H new ATOM 0 HH TYR A 54 2.097 0.560 7.332 1.00 0.00 H new ATOM 838 N ARG A 55 5.683 -2.941 11.664 1.00 0.00 N ATOM 839 CA ARG A 55 6.141 -3.664 10.482 1.00 0.00 C ATOM 840 C ARG A 55 5.770 -5.142 10.561 1.00 0.00 C ATOM 841 O ARG A 55 5.648 -5.815 9.537 1.00 0.00 O ATOM 842 CB ARG A 55 7.655 -3.518 10.321 1.00 0.00 C ATOM 843 CG ARG A 55 8.190 -4.127 9.035 1.00 0.00 C ATOM 844 CD ARG A 55 9.303 -5.129 9.305 1.00 0.00 C ATOM 845 NE ARG A 55 8.784 -6.480 9.511 1.00 0.00 N ATOM 846 CZ ARG A 55 8.617 -7.045 10.708 1.00 0.00 C ATOM 847 NH1 ARG A 55 8.925 -6.386 11.817 1.00 0.00 N ATOM 848 NH2 ARG A 55 8.137 -8.278 10.793 1.00 0.00 N ATOM 0 H ARG A 55 6.407 -2.401 12.138 1.00 0.00 H new ATOM 0 HA ARG A 55 5.644 -3.231 9.614 1.00 0.00 H new ATOM 0 HB2 ARG A 55 7.915 -2.460 10.348 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.150 -3.989 11.170 1.00 0.00 H new ATOM 0 HG2 ARG A 55 7.378 -4.621 8.501 1.00 0.00 H new ATOM 0 HG3 ARG A 55 8.563 -3.335 8.386 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.000 -5.132 8.467 1.00 0.00 H new ATOM 0 HD3 ARG A 55 9.865 -4.818 10.186 1.00 0.00 H new ATOM 0 HE ARG A 55 8.533 -7.026 8.687 1.00 0.00 H new ATOM 0 HH11 ARG A 55 9.294 -5.437 11.760 1.00 0.00 H new ATOM 0 HH12 ARG A 55 8.793 -6.828 12.727 1.00 0.00 H new ATOM 0 HH21 ARG A 55 7.897 -8.791 9.945 1.00 0.00 H new ATOM 0 HH22 ARG A 55 8.008 -8.713 11.706 1.00 0.00 H new ATOM 862 N SER A 56 5.584 -5.644 11.779 1.00 0.00 N ATOM 863 CA SER A 56 5.218 -7.039 11.979 1.00 0.00 C ATOM 864 C SER A 56 3.917 -7.365 11.251 1.00 0.00 C ATOM 865 O SER A 56 3.678 -8.510 10.867 1.00 0.00 O ATOM 866 CB SER A 56 5.071 -7.342 13.472 1.00 0.00 C ATOM 867 OG SER A 56 5.200 -8.730 13.727 1.00 0.00 O ATOM 0 H SER A 56 5.681 -5.105 12.639 1.00 0.00 H new ATOM 0 HA SER A 56 6.012 -7.662 11.568 1.00 0.00 H new ATOM 0 HB2 SER A 56 5.828 -6.794 14.033 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.100 -6.994 13.823 1.00 0.00 H new ATOM 0 HG SER A 56 5.104 -8.896 14.688 1.00 0.00 H new ATOM 873 N VAL A 57 3.078 -6.348 11.064 1.00 0.00 N ATOM 874 CA VAL A 57 1.803 -6.523 10.381 1.00 0.00 C ATOM 875 C VAL A 57 1.997 -6.638 8.873 1.00 0.00 C ATOM 876 O VAL A 57 1.793 -7.703 8.291 1.00 0.00 O ATOM 877 CB VAL A 57 0.841 -5.356 10.677 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.535 -5.633 10.094 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.753 -5.102 12.174 1.00 0.00 C ATOM 0 H VAL A 57 3.261 -5.395 11.377 1.00 0.00 H new ATOM 0 HA VAL A 57 1.367 -7.448 10.759 1.00 0.00 H new ATOM 0 HB VAL A 57 1.235 -4.458 10.202 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.199 -4.797 10.314 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.454 -5.757 9.014 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.940 -6.544 10.535 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.069 -4.275 12.363 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.385 -5.998 12.674 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.741 -4.851 12.559 1.00 0.00 H new ATOM 889 N TRP A 58 2.391 -5.535 8.242 1.00 0.00 N ATOM 890 CA TRP A 58 2.609 -5.518 6.800 1.00 0.00 C ATOM 891 C TRP A 58 3.865 -6.303 6.435 1.00 0.00 C ATOM 892 O TRP A 58 4.547 -6.840 7.308 1.00 0.00 O ATOM 893 CB TRP A 58 2.731 -4.076 6.295 1.00 0.00 C ATOM 894 CG TRP A 58 1.602 -3.638 5.404 1.00 0.00 C ATOM 895 CD1 TRP A 58 1.111 -2.370 5.284 1.00 0.00 C ATOM 896 CD2 TRP A 58 0.831 -4.452 4.507 1.00 0.00 C ATOM 897 NE1 TRP A 58 0.082 -2.344 4.375 1.00 0.00 N ATOM 898 CE2 TRP A 58 -0.110 -3.607 3.884 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.839 -5.809 4.170 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -1.027 -4.076 2.946 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -0.073 -6.272 3.239 1.00 0.00 C ATOM 902 CH2 TRP A 58 -0.994 -5.407 2.637 1.00 0.00 C ATOM 0 H TRP A 58 2.565 -4.644 8.706 1.00 0.00 H new ATOM 0 HA TRP A 58 1.751 -5.990 6.322 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.783 -3.406 7.153 1.00 0.00 H new ATOM 0 HB3 TRP A 58 3.670 -3.971 5.751 1.00 0.00 H new ATOM 0 HD1 TRP A 58 1.479 -1.511 5.826 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.453 -1.517 4.109 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.546 -6.484 4.629 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -1.739 -3.411 2.479 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.074 -7.318 2.972 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -1.693 -5.799 1.913 1.00 0.00 H new ATOM 913 N HIS A 59 4.171 -6.364 5.142 1.00 0.00 N ATOM 914 CA HIS A 59 5.350 -7.083 4.671 1.00 0.00 C ATOM 915 C HIS A 59 5.574 -6.864 3.173 1.00 0.00 C ATOM 916 O HIS A 59 5.642 -7.822 2.403 1.00 0.00 O ATOM 917 CB HIS A 59 5.213 -8.577 4.968 1.00 0.00 C ATOM 918 CG HIS A 59 6.528 -9.290 5.056 1.00 0.00 C ATOM 919 ND1 HIS A 59 6.708 -10.451 5.778 1.00 0.00 N ATOM 920 CD2 HIS A 59 7.731 -9.000 4.508 1.00 0.00 C ATOM 921 CE1 HIS A 59 7.965 -10.842 5.670 1.00 0.00 C ATOM 922 NE2 HIS A 59 8.607 -9.980 4.906 1.00 0.00 N ATOM 0 H HIS A 59 3.620 -5.925 4.404 1.00 0.00 H new ATOM 0 HA HIS A 59 6.216 -6.690 5.203 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.675 -8.705 5.907 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.608 -9.041 4.189 1.00 0.00 H new ATOM 0 HD2 HIS A 59 7.960 -8.155 3.875 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.395 -11.720 6.130 1.00 0.00 H new ATOM 0 HE2 HIS A 59 9.593 -10.033 4.652 1.00 0.00 H new ATOM 979 N THR A 63 10.709 -0.568 2.725 1.00 0.00 N ATOM 980 CA THR A 63 10.179 -0.133 4.013 1.00 0.00 C ATOM 981 C THR A 63 10.232 1.383 4.141 1.00 0.00 C ATOM 982 O THR A 63 11.083 2.039 3.538 1.00 0.00 O ATOM 983 CB THR A 63 10.955 -0.786 5.157 1.00 0.00 C ATOM 984 OG1 THR A 63 10.587 -0.218 6.400 1.00 0.00 O ATOM 985 CG2 THR A 63 12.456 -0.650 5.015 1.00 0.00 C ATOM 0 HA THR A 63 9.136 -0.445 4.071 1.00 0.00 H new ATOM 0 HB THR A 63 10.697 -1.844 5.115 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.648 0.060 6.368 1.00 0.00 H new ATOM 0 HG21 THR A 63 12.947 -1.135 5.859 1.00 0.00 H new ATOM 0 HG22 THR A 63 12.778 -1.123 4.087 1.00 0.00 H new ATOM 0 HG23 THR A 63 12.725 0.406 4.996 1.00 0.00 H new ATOM 993 N VAL A 64 9.308 1.936 4.920 1.00 0.00 N ATOM 994 CA VAL A 64 9.227 3.378 5.127 1.00 0.00 C ATOM 995 C VAL A 64 8.664 4.066 3.886 1.00 0.00 C ATOM 996 O VAL A 64 7.694 4.819 3.969 1.00 0.00 O ATOM 997 CB VAL A 64 10.604 3.979 5.516 1.00 0.00 C ATOM 998 CG1 VAL A 64 11.012 5.126 4.597 1.00 0.00 C ATOM 999 CG2 VAL A 64 10.579 4.441 6.966 1.00 0.00 C ATOM 0 H VAL A 64 8.599 1.402 5.422 1.00 0.00 H new ATOM 0 HA VAL A 64 8.548 3.556 5.961 1.00 0.00 H new ATOM 0 HB VAL A 64 11.351 3.194 5.399 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.982 5.514 4.908 1.00 0.00 H new ATOM 0 HG12 VAL A 64 11.078 4.764 3.571 1.00 0.00 H new ATOM 0 HG13 VAL A 64 10.268 5.920 4.654 1.00 0.00 H new ATOM 0 HG21 VAL A 64 11.549 4.861 7.231 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.808 5.201 7.093 1.00 0.00 H new ATOM 0 HG23 VAL A 64 10.362 3.592 7.615 1.00 0.00 H new ATOM 1009 N SER A 65 9.264 3.787 2.737 1.00 0.00 N ATOM 1010 CA SER A 65 8.805 4.362 1.482 1.00 0.00 C ATOM 1011 C SER A 65 7.389 3.886 1.184 1.00 0.00 C ATOM 1012 O SER A 65 6.582 4.617 0.609 1.00 0.00 O ATOM 1013 CB SER A 65 9.745 3.971 0.341 1.00 0.00 C ATOM 1014 OG SER A 65 9.872 5.024 -0.600 1.00 0.00 O ATOM 0 H SER A 65 10.069 3.167 2.649 1.00 0.00 H new ATOM 0 HA SER A 65 8.804 5.448 1.571 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.726 3.719 0.744 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.366 3.078 -0.157 1.00 0.00 H new ATOM 0 HG SER A 65 10.479 4.749 -1.318 1.00 0.00 H new ATOM 1020 N GLN A 66 7.091 2.655 1.593 1.00 0.00 N ATOM 1021 CA GLN A 66 5.769 2.081 1.384 1.00 0.00 C ATOM 1022 C GLN A 66 4.737 2.803 2.243 1.00 0.00 C ATOM 1023 O GLN A 66 3.580 2.951 1.850 1.00 0.00 O ATOM 1024 CB GLN A 66 5.778 0.588 1.716 1.00 0.00 C ATOM 1025 CG GLN A 66 4.939 -0.252 0.768 1.00 0.00 C ATOM 1026 CD GLN A 66 5.612 -0.461 -0.574 1.00 0.00 C ATOM 1027 OE1 GLN A 66 6.553 -1.244 -0.695 1.00 0.00 O ATOM 1028 NE2 GLN A 66 5.130 0.242 -1.592 1.00 0.00 N ATOM 0 H GLN A 66 7.748 2.038 2.070 1.00 0.00 H new ATOM 0 HA GLN A 66 5.500 2.204 0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.806 0.226 1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.411 0.448 2.733 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.740 -1.221 1.226 1.00 0.00 H new ATOM 0 HG3 GLN A 66 3.975 0.232 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 66 4.348 0.880 -1.446 1.00 0.00 H new ATOM 0 HE22 GLN A 66 5.542 0.144 -2.520 1.00 0.00 H new ATOM 1037 N LEU A 67 5.171 3.259 3.415 1.00 0.00 N ATOM 1038 CA LEU A 67 4.290 3.974 4.329 1.00 0.00 C ATOM 1039 C LEU A 67 3.881 5.306 3.727 1.00 0.00 C ATOM 1040 O LEU A 67 2.699 5.637 3.655 1.00 0.00 O ATOM 1041 CB LEU A 67 5.005 4.195 5.669 1.00 0.00 C ATOM 1042 CG LEU A 67 4.136 4.683 6.839 1.00 0.00 C ATOM 1043 CD1 LEU A 67 3.203 5.804 6.407 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.346 3.533 7.433 1.00 0.00 C ATOM 0 H LEU A 67 6.127 3.145 3.752 1.00 0.00 H new ATOM 0 HA LEU A 67 3.392 3.379 4.498 1.00 0.00 H new ATOM 0 HB2 LEU A 67 5.477 3.257 5.963 1.00 0.00 H new ATOM 0 HB3 LEU A 67 5.805 4.919 5.513 1.00 0.00 H new ATOM 0 HG LEU A 67 4.803 5.080 7.605 1.00 0.00 H new ATOM 0 HD11 LEU A 67 2.603 6.126 7.258 1.00 0.00 H new ATOM 0 HD12 LEU A 67 3.791 6.645 6.039 1.00 0.00 H new ATOM 0 HD13 LEU A 67 2.546 5.446 5.614 1.00 0.00 H new ATOM 0 HD21 LEU A 67 2.737 3.899 8.260 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.699 3.103 6.668 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.033 2.770 7.798 1.00 0.00 H new ATOM 1056 N TYR A 68 4.869 6.059 3.280 1.00 0.00 N ATOM 1057 CA TYR A 68 4.616 7.350 2.668 1.00 0.00 C ATOM 1058 C TYR A 68 3.794 7.170 1.402 1.00 0.00 C ATOM 1059 O TYR A 68 3.046 8.059 0.998 1.00 0.00 O ATOM 1060 CB TYR A 68 5.933 8.057 2.358 1.00 0.00 C ATOM 1061 CG TYR A 68 6.638 8.604 3.585 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.378 8.092 4.857 1.00 0.00 C ATOM 1063 CD2 TYR A 68 7.565 9.631 3.470 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.025 8.593 5.969 1.00 0.00 C ATOM 1065 CE2 TYR A 68 8.215 10.135 4.579 1.00 0.00 C ATOM 1066 CZ TYR A 68 7.943 9.614 5.825 1.00 0.00 C ATOM 1067 OH TYR A 68 8.587 10.115 6.933 1.00 0.00 O ATOM 0 H TYR A 68 5.854 5.799 3.329 1.00 0.00 H new ATOM 0 HA TYR A 68 4.052 7.969 3.366 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.598 7.359 1.849 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.740 8.876 1.666 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.661 7.293 4.973 1.00 0.00 H new ATOM 0 HD2 TYR A 68 7.782 10.043 2.496 1.00 0.00 H new ATOM 0 HE1 TYR A 68 6.814 8.188 6.948 1.00 0.00 H new ATOM 0 HE2 TYR A 68 8.933 10.934 4.470 1.00 0.00 H new ATOM 0 HH TYR A 68 8.520 11.093 6.936 1.00 0.00 H new ATOM 1077 N ASP A 69 3.943 6.005 0.778 1.00 0.00 N ATOM 1078 CA ASP A 69 3.219 5.696 -0.443 1.00 0.00 C ATOM 1079 C ASP A 69 1.726 5.596 -0.187 1.00 0.00 C ATOM 1080 O ASP A 69 0.927 6.219 -0.887 1.00 0.00 O ATOM 1081 CB ASP A 69 3.732 4.385 -1.038 1.00 0.00 C ATOM 1082 CG ASP A 69 3.162 4.112 -2.415 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.801 5.085 -3.112 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.073 2.927 -2.798 1.00 0.00 O ATOM 0 H ASP A 69 4.561 5.261 1.102 1.00 0.00 H new ATOM 0 HA ASP A 69 3.390 6.507 -1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.820 4.418 -1.098 1.00 0.00 H new ATOM 0 HB3 ASP A 69 3.475 3.562 -0.372 1.00 0.00 H new ATOM 1089 N HIS A 70 1.349 4.828 0.823 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.059 4.681 1.154 1.00 0.00 C ATOM 1091 C HIS A 70 -0.518 5.849 2.016 1.00 0.00 C ATOM 1092 O HIS A 70 -1.704 6.174 2.063 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.335 3.342 1.840 1.00 0.00 C ATOM 1094 CG HIS A 70 0.341 3.173 3.156 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.078 2.056 3.475 1.00 0.00 N ATOM 1096 CD2 HIS A 70 0.386 3.978 4.241 1.00 0.00 C ATOM 1097 CE1 HIS A 70 1.547 2.177 4.698 1.00 0.00 C ATOM 1098 NE2 HIS A 70 1.143 3.337 5.187 1.00 0.00 N ATOM 0 H HIS A 70 1.988 4.304 1.420 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.632 4.689 0.227 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -1.410 3.235 1.982 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -0.019 2.536 1.177 1.00 0.00 H new ATOM 0 HD1 HIS A 70 1.236 1.258 2.859 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -0.086 4.944 4.343 1.00 0.00 H new ATOM 0 HE1 HIS A 70 2.158 1.452 5.215 1.00 0.00 H new ATOM 1107 N TRP A 71 0.438 6.502 2.672 1.00 0.00 N ATOM 1108 CA TRP A 71 0.134 7.655 3.498 1.00 0.00 C ATOM 1109 C TRP A 71 -0.036 8.888 2.620 1.00 0.00 C ATOM 1110 O TRP A 71 -0.813 9.787 2.940 1.00 0.00 O ATOM 1111 CB TRP A 71 1.239 7.889 4.529 1.00 0.00 C ATOM 1112 CG TRP A 71 0.854 8.871 5.592 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.451 10.070 5.856 1.00 0.00 C ATOM 1114 CD2 TRP A 71 -0.213 8.737 6.538 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.818 10.691 6.906 1.00 0.00 N ATOM 1116 CE2 TRP A 71 -0.207 9.893 7.342 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -1.176 7.754 6.782 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -1.124 10.091 8.371 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -2.087 7.951 7.803 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -2.055 9.112 8.587 1.00 0.00 C ATOM 0 H TRP A 71 1.426 6.249 2.644 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.796 7.465 4.033 1.00 0.00 H new ATOM 0 HB2 TRP A 71 1.498 6.939 4.997 1.00 0.00 H new ATOM 0 HB3 TRP A 71 2.133 8.247 4.019 1.00 0.00 H new ATOM 0 HD1 TRP A 71 2.297 10.472 5.318 1.00 0.00 H new ATOM 0 HE1 TRP A 71 1.070 11.599 7.297 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.208 6.856 6.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.101 10.985 8.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.836 7.198 8.000 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.780 9.237 9.378 1.00 0.00 H new ATOM 1131 N ARG A 72 0.682 8.916 1.495 1.00 0.00 N ATOM 1132 CA ARG A 72 0.585 10.034 0.570 1.00 0.00 C ATOM 1133 C ARG A 72 -0.700 9.930 -0.236 1.00 0.00 C ATOM 1134 O ARG A 72 -1.437 10.903 -0.385 1.00 0.00 O ATOM 1135 CB ARG A 72 1.794 10.067 -0.368 1.00 0.00 C ATOM 1136 CG ARG A 72 1.783 11.242 -1.331 1.00 0.00 C ATOM 1137 CD ARG A 72 3.066 11.312 -2.145 1.00 0.00 C ATOM 1138 NE ARG A 72 4.251 11.071 -1.325 1.00 0.00 N ATOM 1139 CZ ARG A 72 4.768 11.966 -0.488 1.00 0.00 C ATOM 1140 NH1 ARG A 72 4.208 13.161 -0.355 1.00 0.00 N ATOM 1141 NH2 ARG A 72 5.847 11.666 0.220 1.00 0.00 N ATOM 0 H ARG A 72 1.330 8.182 1.209 1.00 0.00 H new ATOM 0 HA ARG A 72 0.572 10.960 1.145 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.706 10.105 0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.826 9.139 -0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.929 11.154 -2.003 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.655 12.169 -0.773 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.026 10.576 -2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.144 12.293 -2.615 1.00 0.00 H new ATOM 0 HE ARG A 72 4.709 10.163 -1.399 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.376 13.398 -0.896 1.00 0.00 H new ATOM 0 HH12 ARG A 72 4.609 13.843 0.288 1.00 0.00 H new ATOM 0 HH21 ARG A 72 6.282 10.748 0.123 1.00 0.00 H new ATOM 0 HH22 ARG A 72 6.243 12.353 0.862 1.00 0.00 H new ATOM 1155 N GLY A 73 -0.965 8.733 -0.741 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.166 8.504 -1.518 1.00 0.00 C ATOM 1157 C GLY A 73 -3.421 8.609 -0.678 1.00 0.00 C ATOM 1158 O GLY A 73 -4.476 9.006 -1.172 1.00 0.00 O ATOM 0 H GLY A 73 -0.368 7.914 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -2.214 9.228 -2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.118 7.515 -1.974 1.00 0.00 H new ATOM 1162 N THR A 74 -3.309 8.253 0.600 1.00 0.00 N ATOM 1163 CA THR A 74 -4.447 8.311 1.509 1.00 0.00 C ATOM 1164 C THR A 74 -4.654 9.727 2.041 1.00 0.00 C ATOM 1165 O THR A 74 -5.773 10.114 2.375 1.00 0.00 O ATOM 1166 CB THR A 74 -4.249 7.335 2.672 1.00 0.00 C ATOM 1167 OG1 THR A 74 -4.151 6.005 2.198 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.370 7.377 3.690 1.00 0.00 C ATOM 0 H THR A 74 -2.444 7.922 1.027 1.00 0.00 H new ATOM 0 HA THR A 74 -5.338 8.023 0.952 1.00 0.00 H new ATOM 0 HB THR A 74 -3.327 7.651 3.159 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.265 5.862 1.805 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.166 6.661 4.486 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.440 8.379 4.113 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.312 7.121 3.205 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.571 10.497 2.121 1.00 0.00 N ATOM 1177 CA LEU A 75 -3.653 11.867 2.618 1.00 0.00 C ATOM 1178 C LEU A 75 -2.574 12.752 1.997 1.00 0.00 C ATOM 1179 O LEU A 75 -1.652 13.198 2.679 1.00 0.00 O ATOM 1180 CB LEU A 75 -3.527 11.883 4.143 1.00 0.00 C ATOM 1181 CG LEU A 75 -4.313 12.993 4.846 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -4.958 12.467 6.119 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -3.407 14.175 5.155 1.00 0.00 C ATOM 0 H LEU A 75 -2.634 10.198 1.850 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.625 12.268 2.331 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -3.862 10.921 4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -2.474 11.983 4.404 1.00 0.00 H new ATOM 0 HG LEU A 75 -5.103 13.332 4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -5.512 13.270 6.605 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -5.640 11.653 5.872 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -4.185 12.100 6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -3.983 14.954 5.654 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -2.595 13.851 5.806 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -2.993 14.569 4.227 1.00 0.00 H new