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 52 TYR OH : rot 180:sc= -0.0993 USER MOD Set 1.2: A 63 THR OG1 : rot 44:sc= 1.07 USER MOD Single : A 28 SER OG : rot 180:sc= -0.208 USER MOD Single : A 35 LYS NZ :NH3+ -166:sc=-0.00426 (180deg=-0.15) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -0.0852 X(o=-0.085,f=-0.0019) USER MOD Single : A 45 GLN : amide:sc= -0.401 K(o=-0.4,f=-0.94) USER MOD Single : A 48 GLN : amide:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : A 49 GLN : amide:sc= -0.327 K(o=-0.33,f=-2.7!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot -126:sc= 0.0872 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 HIS :FLIP no HD1:sc= -0.206 F(o=-1,f=-0.21) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.141 X(o=-0.14,f=-0.14) USER MOD Single : A 68 TYR OH : rot 180:sc= -0.484 USER MOD Single : A 70 HIS : no HD1:sc= -7.78! C(o=-7.8!,f=-8.6!) USER MOD Single : A 74 THR OG1 : rot 64:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 378 N ALA A 27 -8.247 -2.229 5.702 1.00 0.00 N ATOM 379 CA ALA A 27 -7.332 -1.144 6.009 1.00 0.00 C ATOM 380 C ALA A 27 -6.547 -1.466 7.278 1.00 0.00 C ATOM 381 O ALA A 27 -6.067 -0.567 7.967 1.00 0.00 O ATOM 382 CB ALA A 27 -8.090 0.165 6.168 1.00 0.00 C ATOM 0 HA ALA A 27 -6.631 -1.033 5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.388 0.966 6.398 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.614 0.397 5.241 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -8.812 0.071 6.979 1.00 0.00 H new ATOM 388 N SER A 28 -6.429 -2.762 7.586 1.00 0.00 N ATOM 389 CA SER A 28 -5.708 -3.197 8.779 1.00 0.00 C ATOM 390 C SER A 28 -4.305 -2.605 8.826 1.00 0.00 C ATOM 391 O SER A 28 -3.722 -2.456 9.900 1.00 0.00 O ATOM 392 CB SER A 28 -5.635 -4.725 8.830 1.00 0.00 C ATOM 393 OG SER A 28 -4.579 -5.212 8.022 1.00 0.00 O ATOM 0 H SER A 28 -6.822 -3.520 7.028 1.00 0.00 H new ATOM 0 HA SER A 28 -6.257 -2.837 9.649 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.489 -5.051 9.860 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.581 -5.149 8.492 1.00 0.00 H new ATOM 0 HG SER A 28 -4.553 -6.190 8.073 1.00 0.00 H new ATOM 399 N GLU A 29 -3.771 -2.255 7.661 1.00 0.00 N ATOM 400 CA GLU A 29 -2.438 -1.662 7.594 1.00 0.00 C ATOM 401 C GLU A 29 -2.515 -0.183 7.956 1.00 0.00 C ATOM 402 O GLU A 29 -1.799 0.292 8.840 1.00 0.00 O ATOM 403 CB GLU A 29 -1.805 -1.830 6.200 1.00 0.00 C ATOM 404 CG GLU A 29 -2.619 -2.674 5.228 1.00 0.00 C ATOM 405 CD GLU A 29 -3.639 -1.858 4.459 1.00 0.00 C ATOM 406 OE1 GLU A 29 -3.241 -0.867 3.812 1.00 0.00 O ATOM 407 OE2 GLU A 29 -4.837 -2.209 4.506 1.00 0.00 O ATOM 0 H GLU A 29 -4.233 -2.369 6.759 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.803 -2.185 8.309 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.653 -0.843 5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.820 -2.282 6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -1.945 -3.162 4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.131 -3.463 5.779 1.00 0.00 H new ATOM 414 N ASP A 30 -3.406 0.533 7.278 1.00 0.00 N ATOM 415 CA ASP A 30 -3.597 1.954 7.533 1.00 0.00 C ATOM 416 C ASP A 30 -4.077 2.176 8.962 1.00 0.00 C ATOM 417 O ASP A 30 -3.806 3.215 9.564 1.00 0.00 O ATOM 418 CB ASP A 30 -4.603 2.542 6.545 1.00 0.00 C ATOM 419 CG ASP A 30 -4.229 2.264 5.103 1.00 0.00 C ATOM 420 OD1 ASP A 30 -4.476 1.133 4.633 1.00 0.00 O ATOM 421 OD2 ASP A 30 -3.690 3.177 4.443 1.00 0.00 O ATOM 0 H ASP A 30 -4.007 0.151 6.548 1.00 0.00 H new ATOM 0 HA ASP A 30 -2.640 2.460 7.401 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.591 2.128 6.747 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.671 3.619 6.698 1.00 0.00 H new ATOM 426 N GLU A 31 -4.786 1.188 9.502 1.00 0.00 N ATOM 427 CA GLU A 31 -5.297 1.275 10.862 1.00 0.00 C ATOM 428 C GLU A 31 -4.160 1.162 11.869 1.00 0.00 C ATOM 429 O GLU A 31 -4.227 1.717 12.964 1.00 0.00 O ATOM 430 CB GLU A 31 -6.337 0.179 11.113 1.00 0.00 C ATOM 431 CG GLU A 31 -7.561 0.666 11.872 1.00 0.00 C ATOM 432 CD GLU A 31 -8.011 -0.311 12.941 1.00 0.00 C ATOM 433 OE1 GLU A 31 -8.300 -1.476 12.595 1.00 0.00 O ATOM 434 OE2 GLU A 31 -8.074 0.089 14.122 1.00 0.00 O ATOM 0 H GLU A 31 -5.018 0.321 9.018 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.776 2.246 10.987 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.654 -0.236 10.156 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.871 -0.632 11.673 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.338 1.628 12.334 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.378 0.832 11.169 1.00 0.00 H new ATOM 441 N ALA A 32 -3.112 0.440 11.489 1.00 0.00 N ATOM 442 CA ALA A 32 -1.961 0.264 12.360 1.00 0.00 C ATOM 443 C ALA A 32 -1.104 1.521 12.374 1.00 0.00 C ATOM 444 O ALA A 32 -0.554 1.895 13.411 1.00 0.00 O ATOM 445 CB ALA A 32 -1.141 -0.941 11.924 1.00 0.00 C ATOM 0 H ALA A 32 -3.038 -0.030 10.587 1.00 0.00 H new ATOM 0 HA ALA A 32 -2.320 0.085 13.373 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -0.284 -1.057 12.587 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -1.759 -1.838 11.970 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -0.792 -0.793 10.902 1.00 0.00 H new ATOM 451 N ILE A 33 -1.000 2.179 11.225 1.00 0.00 N ATOM 452 CA ILE A 33 -0.213 3.402 11.128 1.00 0.00 C ATOM 453 C ILE A 33 -0.908 4.546 11.844 1.00 0.00 C ATOM 454 O ILE A 33 -0.269 5.329 12.548 1.00 0.00 O ATOM 455 CB ILE A 33 0.051 3.828 9.672 1.00 0.00 C ATOM 456 CG1 ILE A 33 0.373 2.612 8.805 1.00 0.00 C ATOM 457 CG2 ILE A 33 1.184 4.842 9.627 1.00 0.00 C ATOM 458 CD1 ILE A 33 0.777 2.964 7.387 1.00 0.00 C ATOM 0 H ILE A 33 -1.447 1.889 10.355 1.00 0.00 H new ATOM 0 HA ILE A 33 0.744 3.181 11.600 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.849 4.294 9.272 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.179 2.046 9.273 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.499 1.958 8.773 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.366 5.139 8.594 1.00 0.00 H new ATOM 0 HG22 ILE A 33 0.911 5.719 10.214 1.00 0.00 H new ATOM 0 HG23 ILE A 33 2.088 4.396 10.040 1.00 0.00 H new ATOM 0 HD11 ILE A 33 0.990 2.050 6.832 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -0.036 3.503 6.900 1.00 0.00 H new ATOM 0 HD13 ILE A 33 1.668 3.592 7.408 1.00 0.00 H new ATOM 470 N ILE A 34 -2.221 4.641 11.665 1.00 0.00 N ATOM 471 CA ILE A 34 -2.984 5.697 12.307 1.00 0.00 C ATOM 472 C ILE A 34 -2.983 5.507 13.818 1.00 0.00 C ATOM 473 O ILE A 34 -2.868 6.469 14.577 1.00 0.00 O ATOM 474 CB ILE A 34 -4.436 5.764 11.795 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.123 4.407 11.948 1.00 0.00 C ATOM 476 CG2 ILE A 34 -4.464 6.217 10.341 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.016 4.315 13.167 1.00 0.00 C ATOM 0 H ILE A 34 -2.771 4.006 11.087 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.499 6.639 12.053 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.981 6.492 12.395 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.717 4.207 11.056 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.362 3.628 12.005 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.496 6.260 9.993 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.012 7.206 10.259 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.904 5.510 9.729 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.470 3.325 13.211 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.423 4.483 14.066 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.799 5.071 13.102 1.00 0.00 H new ATOM 489 N LYS A 35 -3.087 4.252 14.246 1.00 0.00 N ATOM 490 CA LYS A 35 -3.075 3.933 15.666 1.00 0.00 C ATOM 491 C LYS A 35 -1.666 4.087 16.217 1.00 0.00 C ATOM 492 O LYS A 35 -1.469 4.542 17.344 1.00 0.00 O ATOM 493 CB LYS A 35 -3.583 2.510 15.903 1.00 0.00 C ATOM 494 CG LYS A 35 -4.158 2.294 17.295 1.00 0.00 C ATOM 495 CD LYS A 35 -5.605 1.833 17.238 1.00 0.00 C ATOM 496 CE LYS A 35 -6.117 1.436 18.614 1.00 0.00 C ATOM 497 NZ LYS A 35 -5.481 0.182 19.102 1.00 0.00 N ATOM 0 H LYS A 35 -3.180 3.444 13.631 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.739 4.624 16.185 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.348 2.278 15.162 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.763 1.809 15.744 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.560 1.553 17.825 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.093 3.222 17.864 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.227 2.632 16.833 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.692 0.986 16.558 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.920 2.242 19.321 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.198 1.303 18.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.014 -0.183 19.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.483 -0.527 18.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -4.501 0.379 19.389 1.00 0.00 H new ATOM 511 N GLY A 36 -0.684 3.715 15.402 1.00 0.00 N ATOM 512 CA GLY A 36 0.700 3.829 15.808 1.00 0.00 C ATOM 513 C GLY A 36 1.108 5.273 16.008 1.00 0.00 C ATOM 514 O GLY A 36 1.634 5.639 17.059 1.00 0.00 O ATOM 0 H GLY A 36 -0.825 3.336 14.466 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.854 3.276 16.734 1.00 0.00 H new ATOM 0 HA3 GLY A 36 1.340 3.371 15.053 1.00 0.00 H new ATOM 518 N LEU A 37 0.851 6.098 14.997 1.00 0.00 N ATOM 519 CA LEU A 37 1.184 7.515 15.065 1.00 0.00 C ATOM 520 C LEU A 37 0.447 8.181 16.223 1.00 0.00 C ATOM 521 O LEU A 37 0.989 9.060 16.893 1.00 0.00 O ATOM 522 CB LEU A 37 0.829 8.209 13.745 1.00 0.00 C ATOM 523 CG LEU A 37 2.030 8.685 12.924 1.00 0.00 C ATOM 524 CD1 LEU A 37 2.406 7.649 11.878 1.00 0.00 C ATOM 525 CD2 LEU A 37 1.727 10.023 12.266 1.00 0.00 C ATOM 0 H LEU A 37 0.414 5.809 14.122 1.00 0.00 H new ATOM 0 HA LEU A 37 2.257 7.610 15.234 1.00 0.00 H new ATOM 0 HB2 LEU A 37 0.241 7.522 13.137 1.00 0.00 H new ATOM 0 HB3 LEU A 37 0.193 9.067 13.962 1.00 0.00 H new ATOM 0 HG LEU A 37 2.878 8.816 13.597 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.262 8.005 11.304 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.664 6.712 12.371 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.562 7.486 11.208 1.00 0.00 H new ATOM 0 HD21 LEU A 37 2.591 10.347 11.686 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.866 9.917 11.606 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.506 10.764 13.034 1.00 0.00 H new ATOM 537 N ALA A 38 -0.790 7.751 16.455 1.00 0.00 N ATOM 538 CA ALA A 38 -1.595 8.304 17.537 1.00 0.00 C ATOM 539 C ALA A 38 -0.966 8.011 18.896 1.00 0.00 C ATOM 540 O ALA A 38 -1.204 8.728 19.868 1.00 0.00 O ATOM 541 CB ALA A 38 -3.012 7.750 17.478 1.00 0.00 C ATOM 0 H ALA A 38 -1.254 7.024 15.910 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.634 9.386 17.410 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.602 8.172 18.292 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -3.467 8.016 16.524 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -2.983 6.665 17.576 1.00 0.00 H new ATOM 547 N ARG A 39 -0.165 6.951 18.959 1.00 0.00 N ATOM 548 CA ARG A 39 0.494 6.563 20.201 1.00 0.00 C ATOM 549 C ARG A 39 2.012 6.549 20.039 1.00 0.00 C ATOM 550 O ARG A 39 2.711 5.818 20.742 1.00 0.00 O ATOM 551 CB ARG A 39 0.005 5.186 20.653 1.00 0.00 C ATOM 552 CG ARG A 39 0.143 4.950 22.148 1.00 0.00 C ATOM 553 CD ARG A 39 1.144 3.847 22.452 1.00 0.00 C ATOM 554 NE ARG A 39 1.147 3.484 23.867 1.00 0.00 N ATOM 555 CZ ARG A 39 2.142 2.834 24.465 1.00 0.00 C ATOM 556 NH1 ARG A 39 3.217 2.471 23.774 1.00 0.00 N ATOM 557 NH2 ARG A 39 2.064 2.544 25.755 1.00 0.00 N ATOM 0 H ARG A 39 0.043 6.346 18.165 1.00 0.00 H new ATOM 0 HA ARG A 39 0.238 7.301 20.961 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.042 5.071 20.371 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.565 4.418 20.120 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.459 5.873 22.635 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.828 4.686 22.566 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.907 2.968 21.853 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.142 4.173 22.159 1.00 0.00 H new ATOM 0 HE ARG A 39 0.338 3.745 24.430 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.282 2.690 22.780 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.977 1.973 24.237 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.241 2.819 26.291 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.827 2.046 26.213 1.00 0.00 H new ATOM 571 N PHE A 40 2.518 7.360 19.115 1.00 0.00 N ATOM 572 CA PHE A 40 3.954 7.439 18.868 1.00 0.00 C ATOM 573 C PHE A 40 4.327 8.779 18.244 1.00 0.00 C ATOM 574 O PHE A 40 4.369 8.916 17.022 1.00 0.00 O ATOM 575 CB PHE A 40 4.402 6.299 17.949 1.00 0.00 C ATOM 576 CG PHE A 40 4.381 4.949 18.606 1.00 0.00 C ATOM 577 CD1 PHE A 40 5.034 4.740 19.810 1.00 0.00 C ATOM 578 CD2 PHE A 40 3.708 3.890 18.019 1.00 0.00 C ATOM 579 CE1 PHE A 40 5.016 3.499 20.418 1.00 0.00 C ATOM 580 CE2 PHE A 40 3.687 2.646 18.622 1.00 0.00 C ATOM 581 CZ PHE A 40 4.340 2.451 19.822 1.00 0.00 C ATOM 0 H PHE A 40 1.955 7.972 18.525 1.00 0.00 H new ATOM 0 HA PHE A 40 4.464 7.347 19.827 1.00 0.00 H new ATOM 0 HB2 PHE A 40 3.755 6.276 17.072 1.00 0.00 H new ATOM 0 HB3 PHE A 40 5.412 6.505 17.595 1.00 0.00 H new ATOM 0 HD1 PHE A 40 5.563 5.556 20.279 1.00 0.00 H new ATOM 0 HD2 PHE A 40 3.194 4.038 17.081 1.00 0.00 H new ATOM 0 HE1 PHE A 40 5.529 3.348 21.356 1.00 0.00 H new ATOM 0 HE2 PHE A 40 3.160 1.828 18.154 1.00 0.00 H new ATOM 0 HZ PHE A 40 4.323 1.480 20.295 1.00 0.00 H new ATOM 591 N THR A 41 4.597 9.768 19.092 1.00 0.00 N ATOM 592 CA THR A 41 4.965 11.098 18.619 1.00 0.00 C ATOM 593 C THR A 41 5.926 11.776 19.591 1.00 0.00 C ATOM 594 O THR A 41 5.539 12.670 20.343 1.00 0.00 O ATOM 595 CB THR A 41 3.716 11.960 18.432 1.00 0.00 C ATOM 596 OG1 THR A 41 2.749 11.666 19.426 1.00 0.00 O ATOM 597 CG2 THR A 41 3.057 11.775 17.081 1.00 0.00 C ATOM 0 H THR A 41 4.568 9.673 20.107 1.00 0.00 H new ATOM 0 HA THR A 41 5.468 10.988 17.658 1.00 0.00 H new ATOM 0 HB THR A 41 4.063 12.990 18.511 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.958 12.229 19.290 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.177 12.415 17.014 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.761 12.043 16.293 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.758 10.734 16.962 1.00 0.00 H new ATOM 605 N LYS A 42 7.183 11.346 19.566 1.00 0.00 N ATOM 606 CA LYS A 42 8.202 11.911 20.443 1.00 0.00 C ATOM 607 C LYS A 42 9.295 12.605 19.634 1.00 0.00 C ATOM 608 O LYS A 42 9.851 13.615 20.066 1.00 0.00 O ATOM 609 CB LYS A 42 8.817 10.818 21.318 1.00 0.00 C ATOM 610 CG LYS A 42 7.796 10.060 22.151 1.00 0.00 C ATOM 611 CD LYS A 42 8.146 10.090 23.631 1.00 0.00 C ATOM 612 CE LYS A 42 7.511 11.282 24.329 1.00 0.00 C ATOM 613 NZ LYS A 42 8.432 11.903 25.320 1.00 0.00 N ATOM 0 H LYS A 42 7.521 10.608 18.948 1.00 0.00 H new ATOM 0 HA LYS A 42 7.722 12.652 21.083 1.00 0.00 H new ATOM 0 HB2 LYS A 42 9.351 10.112 20.682 1.00 0.00 H new ATOM 0 HB3 LYS A 42 9.554 11.268 21.983 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.808 10.496 22.001 1.00 0.00 H new ATOM 0 HG3 LYS A 42 7.743 9.026 21.810 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.809 9.168 24.104 1.00 0.00 H new ATOM 0 HD3 LYS A 42 9.229 10.132 23.749 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.223 12.026 23.586 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.598 10.963 24.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.960 12.712 25.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 8.688 11.201 26.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.293 12.231 24.836 1.00 0.00 H new ATOM 627 N GLY A 43 9.600 12.057 18.462 1.00 0.00 N ATOM 628 CA GLY A 43 10.624 12.638 17.616 1.00 0.00 C ATOM 629 C GLY A 43 10.052 13.318 16.388 1.00 0.00 C ATOM 630 O GLY A 43 8.845 13.543 16.301 1.00 0.00 O ATOM 0 H GLY A 43 9.156 11.221 18.084 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.198 13.363 18.193 1.00 0.00 H new ATOM 0 HA3 GLY A 43 11.318 11.857 17.304 1.00 0.00 H new ATOM 634 N GLN A 44 10.921 13.647 15.438 1.00 0.00 N ATOM 635 CA GLN A 44 10.498 14.309 14.209 1.00 0.00 C ATOM 636 C GLN A 44 10.389 13.307 13.062 1.00 0.00 C ATOM 637 O GLN A 44 10.597 13.657 11.899 1.00 0.00 O ATOM 638 CB GLN A 44 11.480 15.422 13.839 1.00 0.00 C ATOM 639 CG GLN A 44 10.810 16.651 13.244 1.00 0.00 C ATOM 640 CD GLN A 44 11.409 17.056 11.912 1.00 0.00 C ATOM 641 OE1 GLN A 44 10.691 17.288 10.940 1.00 0.00 O ATOM 642 NE2 GLN A 44 12.734 17.143 11.862 1.00 0.00 N ATOM 0 H GLN A 44 11.923 13.466 15.496 1.00 0.00 H new ATOM 0 HA GLN A 44 9.514 14.746 14.381 1.00 0.00 H new ATOM 0 HB2 GLN A 44 12.035 15.716 14.730 1.00 0.00 H new ATOM 0 HB3 GLN A 44 12.206 15.032 13.125 1.00 0.00 H new ATOM 0 HG2 GLN A 44 9.746 16.453 13.114 1.00 0.00 H new ATOM 0 HG3 GLN A 44 10.896 17.482 13.944 1.00 0.00 H new ATOM 0 HE21 GLN A 44 13.290 16.941 12.693 1.00 0.00 H new ATOM 0 HE22 GLN A 44 13.195 17.411 10.993 1.00 0.00 H new ATOM 651 N GLN A 45 10.065 12.063 13.397 1.00 0.00 N ATOM 652 CA GLN A 45 9.928 11.012 12.396 1.00 0.00 C ATOM 653 C GLN A 45 9.101 9.852 12.941 1.00 0.00 C ATOM 654 O GLN A 45 9.622 8.765 13.193 1.00 0.00 O ATOM 655 CB GLN A 45 11.306 10.512 11.956 1.00 0.00 C ATOM 656 CG GLN A 45 12.290 10.344 13.101 1.00 0.00 C ATOM 657 CD GLN A 45 13.199 11.546 13.268 1.00 0.00 C ATOM 658 OE1 GLN A 45 13.310 12.108 14.359 1.00 0.00 O ATOM 659 NE2 GLN A 45 13.855 11.947 12.186 1.00 0.00 N ATOM 0 H GLN A 45 9.892 11.758 14.355 1.00 0.00 H new ATOM 0 HA GLN A 45 9.412 11.430 11.532 1.00 0.00 H new ATOM 0 HB2 GLN A 45 11.190 9.556 11.446 1.00 0.00 H new ATOM 0 HB3 GLN A 45 11.722 11.212 11.231 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.740 10.178 14.027 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.897 9.455 12.927 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.733 11.452 11.303 1.00 0.00 H new ATOM 0 HE22 GLN A 45 14.481 12.750 12.238 1.00 0.00 H new ATOM 668 N ARG A 46 7.807 10.093 13.125 1.00 0.00 N ATOM 669 CA ARG A 46 6.903 9.074 13.645 1.00 0.00 C ATOM 670 C ARG A 46 6.538 8.062 12.561 1.00 0.00 C ATOM 671 O ARG A 46 6.317 6.886 12.848 1.00 0.00 O ATOM 672 CB ARG A 46 5.628 9.718 14.198 1.00 0.00 C ATOM 673 CG ARG A 46 5.856 11.085 14.828 1.00 0.00 C ATOM 674 CD ARG A 46 5.482 12.208 13.873 1.00 0.00 C ATOM 675 NE ARG A 46 4.068 12.562 13.971 1.00 0.00 N ATOM 676 CZ ARG A 46 3.493 13.524 13.253 1.00 0.00 C ATOM 677 NH1 ARG A 46 4.207 14.230 12.384 1.00 0.00 N ATOM 678 NH2 ARG A 46 2.201 13.782 13.403 1.00 0.00 N ATOM 0 H ARG A 46 7.360 10.987 12.921 1.00 0.00 H new ATOM 0 HA ARG A 46 7.419 8.552 14.451 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.902 9.816 13.391 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.189 9.053 14.942 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.265 11.170 15.740 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.903 11.184 15.116 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.091 13.086 14.089 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.710 11.906 12.851 1.00 0.00 H new ATOM 0 HE ARG A 46 3.487 12.041 14.628 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.201 14.036 12.264 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.761 14.966 11.836 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.647 13.243 14.069 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.761 14.519 12.853 1.00 0.00 H new ATOM 692 N PHE A 47 6.474 8.530 11.318 1.00 0.00 N ATOM 693 CA PHE A 47 6.129 7.667 10.192 1.00 0.00 C ATOM 694 C PHE A 47 7.133 6.528 10.040 1.00 0.00 C ATOM 695 O PHE A 47 6.753 5.371 9.859 1.00 0.00 O ATOM 696 CB PHE A 47 6.070 8.486 8.901 1.00 0.00 C ATOM 697 CG PHE A 47 5.293 9.764 9.036 1.00 0.00 C ATOM 698 CD1 PHE A 47 3.909 9.759 8.977 1.00 0.00 C ATOM 699 CD2 PHE A 47 5.950 10.972 9.222 1.00 0.00 C ATOM 700 CE1 PHE A 47 3.192 10.934 9.101 1.00 0.00 C ATOM 701 CE2 PHE A 47 5.237 12.149 9.347 1.00 0.00 C ATOM 702 CZ PHE A 47 3.857 12.131 9.287 1.00 0.00 C ATOM 0 H PHE A 47 6.656 9.501 11.065 1.00 0.00 H new ATOM 0 HA PHE A 47 5.149 7.232 10.389 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.086 8.720 8.582 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.621 7.879 8.115 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.384 8.826 8.832 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.029 10.992 9.270 1.00 0.00 H new ATOM 0 HE1 PHE A 47 2.113 10.917 9.053 1.00 0.00 H new ATOM 0 HE2 PHE A 47 5.759 13.083 9.492 1.00 0.00 H new ATOM 0 HZ PHE A 47 3.299 13.050 9.385 1.00 0.00 H new ATOM 712 N GLN A 48 8.417 6.859 10.112 1.00 0.00 N ATOM 713 CA GLN A 48 9.470 5.859 9.979 1.00 0.00 C ATOM 714 C GLN A 48 9.508 4.939 11.196 1.00 0.00 C ATOM 715 O GLN A 48 9.465 3.715 11.064 1.00 0.00 O ATOM 716 CB GLN A 48 10.829 6.538 9.796 1.00 0.00 C ATOM 717 CG GLN A 48 10.843 7.582 8.690 1.00 0.00 C ATOM 718 CD GLN A 48 12.078 8.461 8.736 1.00 0.00 C ATOM 719 OE1 GLN A 48 13.205 7.972 8.665 1.00 0.00 O ATOM 720 NE2 GLN A 48 11.870 9.768 8.855 1.00 0.00 N ATOM 0 H GLN A 48 8.754 7.810 10.261 1.00 0.00 H new ATOM 0 HA GLN A 48 9.251 5.256 9.098 1.00 0.00 H new ATOM 0 HB2 GLN A 48 11.119 7.011 10.734 1.00 0.00 H new ATOM 0 HB3 GLN A 48 11.579 5.778 9.577 1.00 0.00 H new ATOM 0 HG2 GLN A 48 10.793 7.082 7.723 1.00 0.00 H new ATOM 0 HG3 GLN A 48 9.953 8.206 8.773 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.918 10.130 8.911 1.00 0.00 H new ATOM 0 HE22 GLN A 48 12.662 10.409 8.891 1.00 0.00 H new ATOM 729 N GLN A 49 9.595 5.537 12.380 1.00 0.00 N ATOM 730 CA GLN A 49 9.645 4.775 13.622 1.00 0.00 C ATOM 731 C GLN A 49 8.422 3.874 13.770 1.00 0.00 C ATOM 732 O GLN A 49 8.546 2.696 14.099 1.00 0.00 O ATOM 733 CB GLN A 49 9.743 5.720 14.821 1.00 0.00 C ATOM 734 CG GLN A 49 10.605 5.181 15.951 1.00 0.00 C ATOM 735 CD GLN A 49 11.507 6.239 16.554 1.00 0.00 C ATOM 736 OE1 GLN A 49 11.476 7.402 16.149 1.00 0.00 O ATOM 737 NE2 GLN A 49 12.318 5.842 17.528 1.00 0.00 N ATOM 0 H GLN A 49 9.632 6.549 12.505 1.00 0.00 H new ATOM 0 HA GLN A 49 10.532 4.143 13.589 1.00 0.00 H new ATOM 0 HB2 GLN A 49 10.150 6.675 14.488 1.00 0.00 H new ATOM 0 HB3 GLN A 49 8.741 5.916 15.202 1.00 0.00 H new ATOM 0 HG2 GLN A 49 9.962 4.771 16.730 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.215 4.359 15.577 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.311 4.869 17.833 1.00 0.00 H new ATOM 0 HE22 GLN A 49 12.948 6.511 17.971 1.00 0.00 H new ATOM 746 N ILE A 50 7.241 4.437 13.532 1.00 0.00 N ATOM 747 CA ILE A 50 6.001 3.677 13.648 1.00 0.00 C ATOM 748 C ILE A 50 5.972 2.516 12.660 1.00 0.00 C ATOM 749 O ILE A 50 5.515 1.422 12.987 1.00 0.00 O ATOM 750 CB ILE A 50 4.761 4.575 13.437 1.00 0.00 C ATOM 751 CG1 ILE A 50 3.517 3.916 14.038 1.00 0.00 C ATOM 752 CG2 ILE A 50 4.548 4.878 11.959 1.00 0.00 C ATOM 753 CD1 ILE A 50 3.073 2.666 13.305 1.00 0.00 C ATOM 0 H ILE A 50 7.117 5.412 13.259 1.00 0.00 H new ATOM 0 HA ILE A 50 5.968 3.278 14.662 1.00 0.00 H new ATOM 0 HB ILE A 50 4.936 5.521 13.950 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.718 3.663 15.079 1.00 0.00 H new ATOM 0 HG13 ILE A 50 2.699 4.636 14.037 1.00 0.00 H new ATOM 0 HG21 ILE A 50 3.669 5.511 11.840 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.423 5.394 11.564 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.400 3.946 11.414 1.00 0.00 H new ATOM 0 HD11 ILE A 50 2.187 2.256 13.789 1.00 0.00 H new ATOM 0 HD12 ILE A 50 2.839 2.915 12.270 1.00 0.00 H new ATOM 0 HD13 ILE A 50 3.874 1.927 13.328 1.00 0.00 H new ATOM 765 N TYR A 51 6.461 2.764 11.449 1.00 0.00 N ATOM 766 CA TYR A 51 6.488 1.734 10.416 1.00 0.00 C ATOM 767 C TYR A 51 7.289 0.523 10.879 1.00 0.00 C ATOM 768 O TYR A 51 6.884 -0.620 10.671 1.00 0.00 O ATOM 769 CB TYR A 51 7.081 2.286 9.118 1.00 0.00 C ATOM 770 CG TYR A 51 7.110 1.274 7.993 1.00 0.00 C ATOM 771 CD1 TYR A 51 5.971 1.002 7.245 1.00 0.00 C ATOM 772 CD2 TYR A 51 8.278 0.587 7.682 1.00 0.00 C ATOM 773 CE1 TYR A 51 5.995 0.076 6.220 1.00 0.00 C ATOM 774 CE2 TYR A 51 8.309 -0.339 6.658 1.00 0.00 C ATOM 775 CZ TYR A 51 7.165 -0.592 5.932 1.00 0.00 C ATOM 776 OH TYR A 51 7.193 -1.515 4.911 1.00 0.00 O ATOM 0 H TYR A 51 6.842 3.665 11.160 1.00 0.00 H new ATOM 0 HA TYR A 51 5.461 1.422 10.228 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.501 3.153 8.802 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.096 2.634 9.310 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.052 1.523 7.469 1.00 0.00 H new ATOM 0 HD2 TYR A 51 9.176 0.781 8.250 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.101 -0.123 5.647 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.225 -0.862 6.427 1.00 0.00 H new ATOM 0 HH TYR A 51 8.094 -1.895 4.838 1.00 0.00 H new ATOM 786 N TYR A 52 8.430 0.786 11.503 1.00 0.00 N ATOM 787 CA TYR A 52 9.294 -0.281 11.996 1.00 0.00 C ATOM 788 C TYR A 52 8.647 -1.027 13.157 1.00 0.00 C ATOM 789 O TYR A 52 8.832 -2.235 13.308 1.00 0.00 O ATOM 790 CB TYR A 52 10.645 0.289 12.431 1.00 0.00 C ATOM 791 CG TYR A 52 11.565 0.614 11.275 1.00 0.00 C ATOM 792 CD1 TYR A 52 12.136 -0.395 10.511 1.00 0.00 C ATOM 793 CD2 TYR A 52 11.863 1.932 10.948 1.00 0.00 C ATOM 794 CE1 TYR A 52 12.977 -0.103 9.456 1.00 0.00 C ATOM 795 CE2 TYR A 52 12.702 2.231 9.893 1.00 0.00 C ATOM 796 CZ TYR A 52 13.258 1.211 9.150 1.00 0.00 C ATOM 797 OH TYR A 52 14.094 1.507 8.098 1.00 0.00 O ATOM 0 H TYR A 52 8.779 1.728 11.680 1.00 0.00 H new ATOM 0 HA TYR A 52 9.448 -0.988 11.181 1.00 0.00 H new ATOM 0 HB2 TYR A 52 10.477 1.193 13.016 1.00 0.00 H new ATOM 0 HB3 TYR A 52 11.139 -0.428 13.087 1.00 0.00 H new ATOM 0 HD1 TYR A 52 11.918 -1.426 10.746 1.00 0.00 H new ATOM 0 HD2 TYR A 52 11.432 2.734 11.528 1.00 0.00 H new ATOM 0 HE1 TYR A 52 13.413 -0.901 8.873 1.00 0.00 H new ATOM 0 HE2 TYR A 52 12.922 3.260 9.651 1.00 0.00 H new ATOM 0 HH TYR A 52 14.186 2.479 8.017 1.00 0.00 H new ATOM 807 N ALA A 53 7.892 -0.306 13.977 1.00 0.00 N ATOM 808 CA ALA A 53 7.226 -0.912 15.124 1.00 0.00 C ATOM 809 C ALA A 53 6.099 -1.835 14.681 1.00 0.00 C ATOM 810 O ALA A 53 6.043 -3.000 15.077 1.00 0.00 O ATOM 811 CB ALA A 53 6.693 0.165 16.056 1.00 0.00 C ATOM 0 H ALA A 53 7.726 0.695 13.870 1.00 0.00 H new ATOM 0 HA ALA A 53 7.960 -1.511 15.662 1.00 0.00 H new ATOM 0 HB1 ALA A 53 6.199 -0.303 16.907 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.519 0.781 16.410 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.979 0.789 15.520 1.00 0.00 H new ATOM 817 N TYR A 54 5.209 -1.311 13.850 1.00 0.00 N ATOM 818 CA TYR A 54 4.086 -2.090 13.340 1.00 0.00 C ATOM 819 C TYR A 54 4.524 -3.016 12.201 1.00 0.00 C ATOM 820 O TYR A 54 3.715 -3.772 11.662 1.00 0.00 O ATOM 821 CB TYR A 54 2.946 -1.158 12.896 1.00 0.00 C ATOM 822 CG TYR A 54 2.859 -0.925 11.400 1.00 0.00 C ATOM 823 CD1 TYR A 54 2.189 -1.822 10.578 1.00 0.00 C ATOM 824 CD2 TYR A 54 3.440 0.192 10.816 1.00 0.00 C ATOM 825 CE1 TYR A 54 2.103 -1.613 9.214 1.00 0.00 C ATOM 826 CE2 TYR A 54 3.359 0.408 9.454 1.00 0.00 C ATOM 827 CZ TYR A 54 2.690 -0.496 8.657 1.00 0.00 C ATOM 828 OH TYR A 54 2.607 -0.284 7.301 1.00 0.00 O ATOM 0 H TYR A 54 5.242 -0.349 13.513 1.00 0.00 H new ATOM 0 HA TYR A 54 3.715 -2.723 14.146 1.00 0.00 H new ATOM 0 HB2 TYR A 54 2.000 -1.576 13.240 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.069 -0.195 13.393 1.00 0.00 H new ATOM 0 HD1 TYR A 54 1.728 -2.697 11.011 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.964 0.904 11.437 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.579 -2.320 8.588 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.818 1.282 9.015 1.00 0.00 H new ATOM 0 HH TYR A 54 3.507 -0.158 6.934 1.00 0.00 H new ATOM 838 N ARG A 55 5.805 -2.955 11.837 1.00 0.00 N ATOM 839 CA ARG A 55 6.340 -3.785 10.762 1.00 0.00 C ATOM 840 C ARG A 55 6.032 -5.262 10.994 1.00 0.00 C ATOM 841 O ARG A 55 5.992 -6.052 10.051 1.00 0.00 O ATOM 842 CB ARG A 55 7.852 -3.584 10.642 1.00 0.00 C ATOM 843 CG ARG A 55 8.398 -3.875 9.254 1.00 0.00 C ATOM 844 CD ARG A 55 9.916 -3.809 9.228 1.00 0.00 C ATOM 845 NE ARG A 55 10.484 -4.661 8.185 1.00 0.00 N ATOM 846 CZ ARG A 55 11.750 -5.070 8.169 1.00 0.00 C ATOM 847 NH1 ARG A 55 12.585 -4.708 9.136 1.00 0.00 N ATOM 848 NH2 ARG A 55 12.184 -5.844 7.184 1.00 0.00 N ATOM 0 H ARG A 55 6.491 -2.338 12.272 1.00 0.00 H new ATOM 0 HA ARG A 55 5.859 -3.478 9.833 1.00 0.00 H new ATOM 0 HB2 ARG A 55 8.096 -2.556 10.911 1.00 0.00 H new ATOM 0 HB3 ARG A 55 8.354 -4.229 11.363 1.00 0.00 H new ATOM 0 HG2 ARG A 55 8.070 -4.864 8.933 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.989 -3.157 8.543 1.00 0.00 H new ATOM 0 HD2 ARG A 55 10.231 -2.778 9.066 1.00 0.00 H new ATOM 0 HD3 ARG A 55 10.309 -4.113 10.198 1.00 0.00 H new ATOM 0 HE ARG A 55 9.874 -4.960 7.424 1.00 0.00 H new ATOM 0 HH11 ARG A 55 12.257 -4.113 9.897 1.00 0.00 H new ATOM 0 HH12 ARG A 55 13.554 -5.025 9.118 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.547 -6.126 6.439 1.00 0.00 H new ATOM 0 HH22 ARG A 55 13.155 -6.158 7.172 1.00 0.00 H new ATOM 862 N SER A 56 5.812 -5.632 12.255 1.00 0.00 N ATOM 863 CA SER A 56 5.505 -7.016 12.601 1.00 0.00 C ATOM 864 C SER A 56 4.321 -7.532 11.786 1.00 0.00 C ATOM 865 O SER A 56 4.217 -8.728 11.513 1.00 0.00 O ATOM 866 CB SER A 56 5.198 -7.133 14.096 1.00 0.00 C ATOM 867 OG SER A 56 6.378 -7.382 14.840 1.00 0.00 O ATOM 0 H SER A 56 5.841 -4.994 13.050 1.00 0.00 H new ATOM 0 HA SER A 56 6.378 -7.625 12.366 1.00 0.00 H new ATOM 0 HB2 SER A 56 4.730 -6.214 14.448 1.00 0.00 H new ATOM 0 HB3 SER A 56 4.483 -7.939 14.262 1.00 0.00 H new ATOM 0 HG SER A 56 6.156 -7.451 15.792 1.00 0.00 H new ATOM 873 N VAL A 57 3.435 -6.620 11.395 1.00 0.00 N ATOM 874 CA VAL A 57 2.262 -6.981 10.609 1.00 0.00 C ATOM 875 C VAL A 57 2.552 -6.883 9.116 1.00 0.00 C ATOM 876 O VAL A 57 2.518 -7.882 8.399 1.00 0.00 O ATOM 877 CB VAL A 57 1.059 -6.079 10.942 1.00 0.00 C ATOM 878 CG1 VAL A 57 -0.202 -6.596 10.269 1.00 0.00 C ATOM 879 CG2 VAL A 57 0.867 -5.983 12.447 1.00 0.00 C ATOM 0 H VAL A 57 3.508 -5.626 11.610 1.00 0.00 H new ATOM 0 HA VAL A 57 2.016 -8.011 10.866 1.00 0.00 H new ATOM 0 HB VAL A 57 1.262 -5.079 10.558 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -1.040 -5.945 10.517 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.059 -6.608 9.188 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -0.412 -7.607 10.618 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.013 -5.342 12.665 1.00 0.00 H new ATOM 0 HG22 VAL A 57 0.687 -6.978 12.855 1.00 0.00 H new ATOM 0 HG23 VAL A 57 1.763 -5.561 12.902 1.00 0.00 H new ATOM 889 N TRP A 58 2.837 -5.669 8.655 1.00 0.00 N ATOM 890 CA TRP A 58 3.133 -5.437 7.247 1.00 0.00 C ATOM 891 C TRP A 58 4.608 -5.103 7.047 1.00 0.00 C ATOM 892 O TRP A 58 5.065 -4.019 7.410 1.00 0.00 O ATOM 893 CB TRP A 58 2.261 -4.307 6.703 1.00 0.00 C ATOM 894 CG TRP A 58 0.797 -4.578 6.848 1.00 0.00 C ATOM 895 CD1 TRP A 58 0.022 -4.333 7.946 1.00 0.00 C ATOM 896 CD2 TRP A 58 -0.071 -5.151 5.864 1.00 0.00 C ATOM 897 NE1 TRP A 58 -1.274 -4.720 7.703 1.00 0.00 N ATOM 898 CE2 TRP A 58 -1.356 -5.226 6.432 1.00 0.00 C ATOM 899 CE3 TRP A 58 0.116 -5.610 4.557 1.00 0.00 C ATOM 900 CZ2 TRP A 58 -2.448 -5.739 5.739 1.00 0.00 C ATOM 901 CZ3 TRP A 58 -0.971 -6.118 3.869 1.00 0.00 C ATOM 902 CH2 TRP A 58 -2.238 -6.178 4.462 1.00 0.00 C ATOM 0 H TRP A 58 2.869 -4.832 9.236 1.00 0.00 H new ATOM 0 HA TRP A 58 2.912 -6.353 6.699 1.00 0.00 H new ATOM 0 HB2 TRP A 58 2.507 -3.382 7.224 1.00 0.00 H new ATOM 0 HB3 TRP A 58 2.494 -4.151 5.650 1.00 0.00 H new ATOM 0 HD1 TRP A 58 0.376 -3.899 8.869 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -2.049 -4.643 8.362 1.00 0.00 H new ATOM 0 HE3 TRP A 58 1.091 -5.569 4.093 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -3.426 -5.788 6.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 -0.840 -6.474 2.858 1.00 0.00 H new ATOM 0 HH2 TRP A 58 -3.067 -6.580 3.898 1.00 0.00 H new ATOM 913 N HIS A 59 5.350 -6.044 6.470 1.00 0.00 N ATOM 914 CA HIS A 59 6.774 -5.852 6.225 1.00 0.00 C ATOM 915 C HIS A 59 7.108 -6.062 4.749 1.00 0.00 C ATOM 916 O HIS A 59 7.901 -6.937 4.401 1.00 0.00 O ATOM 917 CB HIS A 59 7.595 -6.810 7.090 1.00 0.00 C ATOM 918 CG HIS A 59 7.224 -8.248 6.908 1.00 0.00 C ATOM 919 ND1 HIS A 59 6.063 -8.903 7.155 1.00 0.00 N flip ATOM 920 CD2 HIS A 59 8.098 -9.196 6.416 1.00 0.00 C flip ATOM 921 CE1 HIS A 59 6.258 -10.219 6.811 1.00 0.00 C flip ATOM 922 NE2 HIS A 59 7.492 -10.369 6.369 1.00 0.00 N flip ATOM 0 H HIS A 59 4.988 -6.947 6.164 1.00 0.00 H new ATOM 0 HA HIS A 59 7.028 -4.826 6.491 1.00 0.00 H new ATOM 0 HB2 HIS A 59 8.652 -6.683 6.855 1.00 0.00 H new ATOM 0 HB3 HIS A 59 7.467 -6.540 8.138 1.00 0.00 H new ATOM 0 HD2 HIS A 59 9.118 -9.008 6.116 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.520 -11.004 6.890 1.00 0.00 H new ATOM 0 HE2 HIS A 59 7.908 -11.243 6.046 1.00 0.00 H new ATOM 979 N THR A 63 11.250 -0.111 3.154 1.00 0.00 N ATOM 980 CA THR A 63 10.622 0.403 4.365 1.00 0.00 C ATOM 981 C THR A 63 10.537 1.923 4.328 1.00 0.00 C ATOM 982 O THR A 63 11.277 2.577 3.594 1.00 0.00 O ATOM 983 CB THR A 63 11.400 -0.048 5.602 1.00 0.00 C ATOM 984 OG1 THR A 63 10.929 0.616 6.762 1.00 0.00 O ATOM 985 CG2 THR A 63 12.888 0.206 5.501 1.00 0.00 C ATOM 0 HA THR A 63 9.610 0.001 4.418 1.00 0.00 H new ATOM 0 HB THR A 63 11.235 -1.123 5.668 1.00 0.00 H new ATOM 0 HG1 THR A 63 9.949 0.628 6.757 1.00 0.00 H new ATOM 0 HG21 THR A 63 13.378 -0.138 6.412 1.00 0.00 H new ATOM 0 HG22 THR A 63 13.292 -0.335 4.645 1.00 0.00 H new ATOM 0 HG23 THR A 63 13.067 1.274 5.373 1.00 0.00 H new ATOM 993 N VAL A 64 9.616 2.475 5.114 1.00 0.00 N ATOM 994 CA VAL A 64 9.404 3.919 5.171 1.00 0.00 C ATOM 995 C VAL A 64 8.776 4.420 3.875 1.00 0.00 C ATOM 996 O VAL A 64 7.737 5.078 3.895 1.00 0.00 O ATOM 997 CB VAL A 64 10.712 4.683 5.460 1.00 0.00 C ATOM 998 CG1 VAL A 64 10.500 6.187 5.353 1.00 0.00 C ATOM 999 CG2 VAL A 64 11.234 4.315 6.839 1.00 0.00 C ATOM 0 H VAL A 64 9.000 1.939 5.725 1.00 0.00 H new ATOM 0 HA VAL A 64 8.720 4.113 5.997 1.00 0.00 H new ATOM 0 HB VAL A 64 11.452 4.395 4.713 1.00 0.00 H new ATOM 0 HG11 VAL A 64 11.438 6.702 5.561 1.00 0.00 H new ATOM 0 HG12 VAL A 64 10.165 6.436 4.346 1.00 0.00 H new ATOM 0 HG13 VAL A 64 9.746 6.500 6.075 1.00 0.00 H new ATOM 0 HG21 VAL A 64 12.158 4.859 7.035 1.00 0.00 H new ATOM 0 HG22 VAL A 64 10.491 4.579 7.592 1.00 0.00 H new ATOM 0 HG23 VAL A 64 11.428 3.243 6.881 1.00 0.00 H new ATOM 1009 N SER A 65 9.391 4.084 2.748 1.00 0.00 N ATOM 1010 CA SER A 65 8.858 4.479 1.452 1.00 0.00 C ATOM 1011 C SER A 65 7.440 3.946 1.313 1.00 0.00 C ATOM 1012 O SER A 65 6.532 4.649 0.859 1.00 0.00 O ATOM 1013 CB SER A 65 9.740 3.946 0.320 1.00 0.00 C ATOM 1014 OG SER A 65 10.591 4.959 -0.184 1.00 0.00 O ATOM 0 H SER A 65 10.254 3.542 2.706 1.00 0.00 H new ATOM 0 HA SER A 65 8.847 5.567 1.385 1.00 0.00 H new ATOM 0 HB2 SER A 65 10.339 3.111 0.684 1.00 0.00 H new ATOM 0 HB3 SER A 65 9.112 3.561 -0.484 1.00 0.00 H new ATOM 0 HG SER A 65 11.145 4.592 -0.905 1.00 0.00 H new ATOM 1020 N GLN A 66 7.250 2.703 1.745 1.00 0.00 N ATOM 1021 CA GLN A 66 5.937 2.084 1.705 1.00 0.00 C ATOM 1022 C GLN A 66 4.996 2.848 2.622 1.00 0.00 C ATOM 1023 O GLN A 66 3.830 3.069 2.296 1.00 0.00 O ATOM 1024 CB GLN A 66 6.020 0.617 2.133 1.00 0.00 C ATOM 1025 CG GLN A 66 6.428 -0.322 1.009 1.00 0.00 C ATOM 1026 CD GLN A 66 5.372 -0.426 -0.074 1.00 0.00 C ATOM 1027 OE1 GLN A 66 4.313 -1.019 0.131 1.00 0.00 O ATOM 1028 NE2 GLN A 66 5.657 0.150 -1.235 1.00 0.00 N ATOM 0 H GLN A 66 7.988 2.110 2.125 1.00 0.00 H new ATOM 0 HA GLN A 66 5.557 2.117 0.684 1.00 0.00 H new ATOM 0 HB2 GLN A 66 6.736 0.525 2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 66 5.051 0.305 2.522 1.00 0.00 H new ATOM 0 HG2 GLN A 66 7.362 0.028 0.569 1.00 0.00 H new ATOM 0 HG3 GLN A 66 6.621 -1.313 1.420 1.00 0.00 H new ATOM 0 HE21 GLN A 66 6.548 0.631 -1.361 1.00 0.00 H new ATOM 0 HE22 GLN A 66 4.985 0.112 -2.002 1.00 0.00 H new ATOM 1037 N LEU A 67 5.529 3.269 3.767 1.00 0.00 N ATOM 1038 CA LEU A 67 4.760 4.034 4.740 1.00 0.00 C ATOM 1039 C LEU A 67 4.175 5.271 4.082 1.00 0.00 C ATOM 1040 O LEU A 67 2.976 5.530 4.174 1.00 0.00 O ATOM 1041 CB LEU A 67 5.652 4.431 5.922 1.00 0.00 C ATOM 1042 CG LEU A 67 4.925 4.971 7.156 1.00 0.00 C ATOM 1043 CD1 LEU A 67 4.207 6.271 6.832 1.00 0.00 C ATOM 1044 CD2 LEU A 67 3.949 3.939 7.702 1.00 0.00 C ATOM 0 H LEU A 67 6.495 3.091 4.042 1.00 0.00 H new ATOM 0 HA LEU A 67 3.943 3.415 5.112 1.00 0.00 H new ATOM 0 HB2 LEU A 67 6.236 3.560 6.220 1.00 0.00 H new ATOM 0 HB3 LEU A 67 6.359 5.187 5.581 1.00 0.00 H new ATOM 0 HG LEU A 67 5.669 5.176 7.926 1.00 0.00 H new ATOM 0 HD11 LEU A 67 3.697 6.637 7.723 1.00 0.00 H new ATOM 0 HD12 LEU A 67 4.932 7.013 6.498 1.00 0.00 H new ATOM 0 HD13 LEU A 67 3.477 6.096 6.042 1.00 0.00 H new ATOM 0 HD21 LEU A 67 3.444 4.344 8.579 1.00 0.00 H new ATOM 0 HD22 LEU A 67 3.211 3.696 6.938 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.492 3.036 7.981 1.00 0.00 H new ATOM 1056 N TYR A 68 5.028 6.016 3.396 1.00 0.00 N ATOM 1057 CA TYR A 68 4.596 7.214 2.699 1.00 0.00 C ATOM 1058 C TYR A 68 3.568 6.854 1.633 1.00 0.00 C ATOM 1059 O TYR A 68 2.705 7.659 1.292 1.00 0.00 O ATOM 1060 CB TYR A 68 5.791 7.926 2.062 1.00 0.00 C ATOM 1061 CG TYR A 68 6.924 8.209 3.028 1.00 0.00 C ATOM 1062 CD1 TYR A 68 6.699 8.279 4.399 1.00 0.00 C ATOM 1063 CD2 TYR A 68 8.218 8.405 2.566 1.00 0.00 C ATOM 1064 CE1 TYR A 68 7.733 8.538 5.279 1.00 0.00 C ATOM 1065 CE2 TYR A 68 9.258 8.664 3.440 1.00 0.00 C ATOM 1066 CZ TYR A 68 9.010 8.729 4.794 1.00 0.00 C ATOM 1067 OH TYR A 68 10.041 8.987 5.667 1.00 0.00 O ATOM 0 H TYR A 68 6.023 5.811 3.308 1.00 0.00 H new ATOM 0 HA TYR A 68 4.137 7.890 3.420 1.00 0.00 H new ATOM 0 HB2 TYR A 68 6.170 7.316 1.242 1.00 0.00 H new ATOM 0 HB3 TYR A 68 5.452 8.867 1.629 1.00 0.00 H new ATOM 0 HD1 TYR A 68 5.700 8.129 4.782 1.00 0.00 H new ATOM 0 HD2 TYR A 68 8.416 8.354 1.506 1.00 0.00 H new ATOM 0 HE1 TYR A 68 7.542 8.591 6.341 1.00 0.00 H new ATOM 0 HE2 TYR A 68 10.259 8.814 3.063 1.00 0.00 H new ATOM 0 HH TYR A 68 10.876 9.095 5.165 1.00 0.00 H new ATOM 1077 N ASP A 69 3.670 5.633 1.112 1.00 0.00 N ATOM 1078 CA ASP A 69 2.748 5.165 0.086 1.00 0.00 C ATOM 1079 C ASP A 69 1.326 5.059 0.622 1.00 0.00 C ATOM 1080 O ASP A 69 0.386 5.563 0.008 1.00 0.00 O ATOM 1081 CB ASP A 69 3.204 3.814 -0.467 1.00 0.00 C ATOM 1082 CG ASP A 69 3.021 3.712 -1.968 1.00 0.00 C ATOM 1083 OD1 ASP A 69 2.027 4.263 -2.484 1.00 0.00 O ATOM 1084 OD2 ASP A 69 3.875 3.082 -2.629 1.00 0.00 O ATOM 0 H ASP A 69 4.380 4.954 1.384 1.00 0.00 H new ATOM 0 HA ASP A 69 2.751 5.898 -0.720 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.254 3.660 -0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 69 2.642 3.017 0.020 1.00 0.00 H new ATOM 1089 N HIS A 70 1.166 4.412 1.771 1.00 0.00 N ATOM 1090 CA HIS A 70 -0.163 4.269 2.367 1.00 0.00 C ATOM 1091 C HIS A 70 -0.592 5.583 3.002 1.00 0.00 C ATOM 1092 O HIS A 70 -1.776 5.921 3.023 1.00 0.00 O ATOM 1093 CB HIS A 70 -0.220 3.144 3.416 1.00 0.00 C ATOM 1094 CG HIS A 70 1.001 2.281 3.482 1.00 0.00 C ATOM 1095 ND1 HIS A 70 1.952 2.410 4.466 1.00 0.00 N ATOM 1096 CD2 HIS A 70 1.415 1.264 2.689 1.00 0.00 C ATOM 1097 CE1 HIS A 70 2.901 1.514 4.280 1.00 0.00 C ATOM 1098 NE2 HIS A 70 2.600 0.803 3.208 1.00 0.00 N ATOM 0 H HIS A 70 1.924 3.984 2.303 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.848 4.001 1.563 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.385 3.590 4.397 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.082 2.512 3.203 1.00 0.00 H new ATOM 0 HD2 HIS A 70 0.908 0.887 1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 70 3.776 1.383 4.899 1.00 0.00 H new ATOM 0 HE2 HIS A 70 3.156 0.037 2.828 1.00 0.00 H new ATOM 1107 N TRP A 71 0.383 6.323 3.512 1.00 0.00 N ATOM 1108 CA TRP A 71 0.120 7.605 4.143 1.00 0.00 C ATOM 1109 C TRP A 71 -0.183 8.672 3.096 1.00 0.00 C ATOM 1110 O TRP A 71 -0.905 9.631 3.366 1.00 0.00 O ATOM 1111 CB TRP A 71 1.316 8.021 5.002 1.00 0.00 C ATOM 1112 CG TRP A 71 0.931 8.469 6.379 1.00 0.00 C ATOM 1113 CD1 TRP A 71 1.088 7.771 7.541 1.00 0.00 C ATOM 1114 CD2 TRP A 71 0.324 9.717 6.739 1.00 0.00 C ATOM 1115 NE1 TRP A 71 0.617 8.505 8.602 1.00 0.00 N ATOM 1116 CE2 TRP A 71 0.144 9.704 8.136 1.00 0.00 C ATOM 1117 CE3 TRP A 71 -0.082 10.843 6.018 1.00 0.00 C ATOM 1118 CZ2 TRP A 71 -0.427 10.773 8.823 1.00 0.00 C ATOM 1119 CZ3 TRP A 71 -0.649 11.902 6.701 1.00 0.00 C ATOM 1120 CH2 TRP A 71 -0.817 11.861 8.091 1.00 0.00 C ATOM 0 H TRP A 71 1.367 6.054 3.500 1.00 0.00 H new ATOM 0 HA TRP A 71 -0.756 7.503 4.784 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.007 7.182 5.081 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.851 8.828 4.501 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.520 6.784 7.616 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.619 8.207 9.577 1.00 0.00 H new ATOM 0 HE3 TRP A 71 0.045 10.885 4.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -0.557 10.744 9.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -0.968 12.777 6.154 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -1.263 12.705 8.595 1.00 0.00 H new ATOM 1131 N ARG A 72 0.364 8.496 1.892 1.00 0.00 N ATOM 1132 CA ARG A 72 0.137 9.445 0.809 1.00 0.00 C ATOM 1133 C ARG A 72 -1.225 9.209 0.166 1.00 0.00 C ATOM 1134 O ARG A 72 -1.918 10.153 -0.213 1.00 0.00 O ATOM 1135 CB ARG A 72 1.241 9.328 -0.246 1.00 0.00 C ATOM 1136 CG ARG A 72 1.056 10.266 -1.430 1.00 0.00 C ATOM 1137 CD ARG A 72 0.618 9.515 -2.678 1.00 0.00 C ATOM 1138 NE ARG A 72 1.638 9.549 -3.724 1.00 0.00 N ATOM 1139 CZ ARG A 72 1.832 10.582 -4.539 1.00 0.00 C ATOM 1140 NH1 ARG A 72 1.078 11.671 -4.432 1.00 0.00 N ATOM 1141 NH2 ARG A 72 2.782 10.530 -5.462 1.00 0.00 N ATOM 0 H ARG A 72 0.964 7.708 1.646 1.00 0.00 H new ATOM 0 HA ARG A 72 0.156 10.451 1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 72 2.203 9.534 0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 72 1.277 8.301 -0.609 1.00 0.00 H new ATOM 0 HG2 ARG A 72 0.313 11.024 -1.182 1.00 0.00 H new ATOM 0 HG3 ARG A 72 1.991 10.790 -1.629 1.00 0.00 H new ATOM 0 HD2 ARG A 72 0.398 8.479 -2.419 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -0.306 9.951 -3.058 1.00 0.00 H new ATOM 0 HE ARG A 72 2.237 8.731 -3.836 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.347 11.717 -3.722 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.231 12.461 -5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.365 9.697 -5.548 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.930 11.323 -6.087 1.00 0.00 H new ATOM 1155 N GLY A 73 -1.602 7.940 0.052 1.00 0.00 N ATOM 1156 CA GLY A 73 -2.882 7.599 -0.540 1.00 0.00 C ATOM 1157 C GLY A 73 -4.039 7.861 0.403 1.00 0.00 C ATOM 1158 O GLY A 73 -5.153 8.146 -0.036 1.00 0.00 O ATOM 0 H GLY A 73 -1.045 7.143 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -3.023 8.176 -1.454 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -2.879 6.547 -0.825 1.00 0.00 H new ATOM 1162 N THR A 74 -3.771 7.766 1.702 1.00 0.00 N ATOM 1163 CA THR A 74 -4.798 7.997 2.711 1.00 0.00 C ATOM 1164 C THR A 74 -5.048 9.491 2.897 1.00 0.00 C ATOM 1165 O THR A 74 -6.191 9.946 2.875 1.00 0.00 O ATOM 1166 CB THR A 74 -4.385 7.367 4.042 1.00 0.00 C ATOM 1167 OG1 THR A 74 -4.110 5.987 3.880 1.00 0.00 O ATOM 1168 CG2 THR A 74 -5.437 7.503 5.120 1.00 0.00 C ATOM 0 H THR A 74 -2.853 7.531 2.080 1.00 0.00 H new ATOM 0 HA THR A 74 -5.722 7.531 2.369 1.00 0.00 H new ATOM 0 HB THR A 74 -3.495 7.912 4.356 1.00 0.00 H new ATOM 0 HG1 THR A 74 -3.338 5.875 3.287 1.00 0.00 H new ATOM 0 HG21 THR A 74 -5.080 7.035 6.038 1.00 0.00 H new ATOM 0 HG22 THR A 74 -5.635 8.559 5.304 1.00 0.00 H new ATOM 0 HG23 THR A 74 -6.355 7.013 4.796 1.00 0.00 H new ATOM 1176 N LEU A 75 -3.971 10.247 3.079 1.00 0.00 N ATOM 1177 CA LEU A 75 -4.074 11.689 3.267 1.00 0.00 C ATOM 1178 C LEU A 75 -4.204 12.404 1.926 1.00 0.00 C ATOM 1179 O LEU A 75 -5.215 13.052 1.653 1.00 0.00 O ATOM 1180 CB LEU A 75 -2.851 12.217 4.021 1.00 0.00 C ATOM 1181 CG LEU A 75 -2.972 13.658 4.522 1.00 0.00 C ATOM 1182 CD1 LEU A 75 -3.441 13.683 5.968 1.00 0.00 C ATOM 1183 CD2 LEU A 75 -1.644 14.386 4.377 1.00 0.00 C ATOM 0 H LEU A 75 -3.017 9.885 3.100 1.00 0.00 H new ATOM 0 HA LEU A 75 -4.969 11.889 3.855 1.00 0.00 H new ATOM 0 HB2 LEU A 75 -2.660 11.566 4.875 1.00 0.00 H new ATOM 0 HB3 LEU A 75 -1.982 12.148 3.367 1.00 0.00 H new ATOM 0 HG LEU A 75 -3.714 14.173 3.912 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -3.521 14.716 6.307 1.00 0.00 H new ATOM 0 HD12 LEU A 75 -4.415 13.200 6.043 1.00 0.00 H new ATOM 0 HD13 LEU A 75 -2.723 13.151 6.593 1.00 0.00 H new ATOM 0 HD21 LEU A 75 -1.749 15.409 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 75 -0.881 13.871 4.961 1.00 0.00 H new ATOM 0 HD23 LEU A 75 -1.349 14.400 3.328 1.00 0.00 H new