USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 270 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 75 MET CE :methyl -145:sc= 0 (180deg=0) USER MOD Set 1.2: A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -2.04 K(o=-2,f=-2.7!) USER MOD Single : A 76 THR OG1 : rot 60:sc= 1.1 USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 422 N PHE A 29 7.670 -8.699 -1.342 1.00 0.00 N ATOM 423 CA PHE A 29 7.747 -7.329 -0.863 1.00 0.00 C ATOM 424 C PHE A 29 8.586 -6.465 -1.806 1.00 0.00 C ATOM 425 O PHE A 29 8.432 -5.245 -1.837 1.00 0.00 O ATOM 426 CB PHE A 29 8.423 -7.372 0.508 1.00 0.00 C ATOM 427 CG PHE A 29 8.316 -6.066 1.297 1.00 0.00 C ATOM 428 CD1 PHE A 29 9.152 -5.031 1.015 1.00 0.00 C ATOM 429 CD2 PHE A 29 7.384 -5.939 2.279 1.00 0.00 C ATOM 430 CE1 PHE A 29 9.052 -3.818 1.747 1.00 0.00 C ATOM 431 CE2 PHE A 29 7.284 -4.726 3.011 1.00 0.00 C ATOM 432 CZ PHE A 29 8.120 -3.691 2.729 1.00 0.00 C ATOM 0 HA PHE A 29 6.748 -6.896 -0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.979 -8.176 1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 29 9.476 -7.618 0.374 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.892 -5.131 0.235 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.720 -6.761 2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.716 -2.996 1.524 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.544 -4.626 3.791 1.00 0.00 H new ATOM 0 HZ PHE A 29 8.044 -2.768 3.285 1.00 0.00 H new ATOM 442 N VAL A 30 9.456 -7.131 -2.551 1.00 0.00 N ATOM 443 CA VAL A 30 10.320 -6.438 -3.492 1.00 0.00 C ATOM 444 C VAL A 30 9.477 -5.499 -4.356 1.00 0.00 C ATOM 445 O VAL A 30 9.798 -4.319 -4.493 1.00 0.00 O ATOM 446 CB VAL A 30 11.117 -7.453 -4.314 1.00 0.00 C ATOM 447 CG1 VAL A 30 11.177 -7.039 -5.786 1.00 0.00 C ATOM 448 CG2 VAL A 30 12.523 -7.641 -3.740 1.00 0.00 C ATOM 0 H VAL A 30 9.581 -8.143 -2.522 1.00 0.00 H new ATOM 0 HA VAL A 30 11.048 -5.825 -2.962 1.00 0.00 H new ATOM 0 HB VAL A 30 10.601 -8.411 -4.255 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.749 -7.777 -6.348 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.166 -6.980 -6.189 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.659 -6.065 -5.871 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.068 -8.367 -4.343 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.052 -6.688 -3.754 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.452 -8.002 -2.714 1.00 0.00 H new ATOM 458 N PRO A 31 8.386 -6.071 -4.931 1.00 0.00 N ATOM 459 CA PRO A 31 7.494 -5.298 -5.778 1.00 0.00 C ATOM 460 C PRO A 31 6.609 -4.372 -4.941 1.00 0.00 C ATOM 461 O PRO A 31 6.044 -3.410 -5.461 1.00 0.00 O ATOM 462 CB PRO A 31 6.700 -6.331 -6.560 1.00 0.00 C ATOM 463 CG PRO A 31 6.843 -7.636 -5.793 1.00 0.00 C ATOM 464 CD PRO A 31 7.974 -7.465 -4.792 1.00 0.00 C ATOM 0 HA PRO A 31 8.029 -4.631 -6.454 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.653 -6.039 -6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.083 -6.431 -7.576 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.913 -7.882 -5.280 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.058 -8.459 -6.475 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.640 -7.680 -3.777 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.799 -8.145 -5.007 1.00 0.00 H new ATOM 472 N VAL A 32 6.516 -4.694 -3.660 1.00 0.00 N ATOM 473 CA VAL A 32 5.710 -3.903 -2.746 1.00 0.00 C ATOM 474 C VAL A 32 6.443 -2.599 -2.423 1.00 0.00 C ATOM 475 O VAL A 32 5.821 -1.545 -2.308 1.00 0.00 O ATOM 476 CB VAL A 32 5.374 -4.724 -1.499 1.00 0.00 C ATOM 477 CG1 VAL A 32 4.592 -3.886 -0.485 1.00 0.00 C ATOM 478 CG2 VAL A 32 4.605 -5.994 -1.870 1.00 0.00 C ATOM 0 H VAL A 32 6.986 -5.492 -3.233 1.00 0.00 H new ATOM 0 HA VAL A 32 4.760 -3.636 -3.209 1.00 0.00 H new ATOM 0 HB VAL A 32 6.312 -5.024 -1.033 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.366 -4.493 0.392 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.190 -3.025 -0.186 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.662 -3.542 -0.938 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.379 -6.559 -0.966 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.676 -5.723 -2.371 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.212 -6.605 -2.538 1.00 0.00 H new ATOM 488 N GLY A 33 7.756 -2.714 -2.287 1.00 0.00 N ATOM 489 CA GLY A 33 8.581 -1.558 -1.980 1.00 0.00 C ATOM 490 C GLY A 33 8.790 -0.688 -3.221 1.00 0.00 C ATOM 491 O GLY A 33 8.611 0.528 -3.168 1.00 0.00 O ATOM 0 H GLY A 33 8.269 -3.590 -2.384 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.109 -0.969 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.546 -1.887 -1.596 1.00 0.00 H new ATOM 495 N ILE A 34 9.165 -1.345 -4.308 1.00 0.00 N ATOM 496 CA ILE A 34 9.400 -0.647 -5.561 1.00 0.00 C ATOM 497 C ILE A 34 8.092 -0.014 -6.040 1.00 0.00 C ATOM 498 O ILE A 34 8.020 1.198 -6.234 1.00 0.00 O ATOM 499 CB ILE A 34 10.040 -1.586 -6.585 1.00 0.00 C ATOM 500 CG1 ILE A 34 11.405 -2.079 -6.100 1.00 0.00 C ATOM 501 CG2 ILE A 34 10.128 -0.919 -7.960 1.00 0.00 C ATOM 502 CD1 ILE A 34 12.505 -1.071 -6.440 1.00 0.00 C ATOM 0 H ILE A 34 9.312 -2.354 -4.348 1.00 0.00 H new ATOM 0 HA ILE A 34 10.113 0.164 -5.417 1.00 0.00 H new ATOM 0 HB ILE A 34 9.400 -2.462 -6.691 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.375 -2.241 -5.022 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.633 -3.040 -6.560 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.587 -1.608 -8.670 1.00 0.00 H new ATOM 0 HG22 ILE A 34 9.127 -0.658 -8.303 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.733 -0.015 -7.888 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.465 -1.446 -6.084 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.548 -0.930 -7.520 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.287 -0.118 -5.958 1.00 0.00 H new ATOM 514 N ALA A 35 7.091 -0.863 -6.217 1.00 0.00 N ATOM 515 CA ALA A 35 5.789 -0.402 -6.670 1.00 0.00 C ATOM 516 C ALA A 35 5.201 0.552 -5.628 1.00 0.00 C ATOM 517 O ALA A 35 4.861 1.691 -5.946 1.00 0.00 O ATOM 518 CB ALA A 35 4.884 -1.607 -6.934 1.00 0.00 C ATOM 0 H ALA A 35 7.155 -1.868 -6.055 1.00 0.00 H new ATOM 0 HA ALA A 35 5.880 0.148 -7.607 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.908 -1.261 -7.274 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.333 -2.238 -7.701 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.766 -2.182 -6.015 1.00 0.00 H new ATOM 524 N GLY A 36 5.098 0.052 -4.406 1.00 0.00 N ATOM 525 CA GLY A 36 4.556 0.846 -3.316 1.00 0.00 C ATOM 526 C GLY A 36 5.071 2.285 -3.377 1.00 0.00 C ATOM 527 O GLY A 36 4.293 3.232 -3.272 1.00 0.00 O ATOM 0 H GLY A 36 5.381 -0.893 -4.146 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.467 0.843 -3.366 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.833 0.397 -2.362 1.00 0.00 H new ATOM 531 N PHE A 37 6.380 2.405 -3.547 1.00 0.00 N ATOM 532 CA PHE A 37 7.008 3.713 -3.624 1.00 0.00 C ATOM 533 C PHE A 37 6.546 4.471 -4.871 1.00 0.00 C ATOM 534 O PHE A 37 6.249 5.662 -4.802 1.00 0.00 O ATOM 535 CB PHE A 37 8.517 3.480 -3.713 1.00 0.00 C ATOM 536 CG PHE A 37 9.357 4.731 -3.450 1.00 0.00 C ATOM 537 CD1 PHE A 37 9.264 5.374 -2.255 1.00 0.00 C ATOM 538 CD2 PHE A 37 10.196 5.202 -4.411 1.00 0.00 C ATOM 539 CE1 PHE A 37 10.043 6.535 -2.011 1.00 0.00 C ATOM 540 CE2 PHE A 37 10.975 6.363 -4.167 1.00 0.00 C ATOM 541 CZ PHE A 37 10.882 7.006 -2.972 1.00 0.00 C ATOM 0 H PHE A 37 7.023 1.618 -3.634 1.00 0.00 H new ATOM 0 HA PHE A 37 6.739 4.307 -2.750 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.798 2.709 -2.996 1.00 0.00 H new ATOM 0 HB3 PHE A 37 8.757 3.096 -4.704 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.597 5.001 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 37 10.270 4.692 -5.360 1.00 0.00 H new ATOM 0 HE1 PHE A 37 9.969 7.045 -1.062 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.642 6.736 -4.930 1.00 0.00 H new ATOM 0 HZ PHE A 37 11.474 7.890 -2.787 1.00 0.00 H new ATOM 551 N ALA A 38 6.501 3.748 -5.980 1.00 0.00 N ATOM 552 CA ALA A 38 6.081 4.337 -7.240 1.00 0.00 C ATOM 553 C ALA A 38 4.664 4.895 -7.090 1.00 0.00 C ATOM 554 O ALA A 38 4.442 6.092 -7.268 1.00 0.00 O ATOM 555 CB ALA A 38 6.181 3.291 -8.352 1.00 0.00 C ATOM 0 H ALA A 38 6.748 2.760 -6.032 1.00 0.00 H new ATOM 0 HA ALA A 38 6.735 5.166 -7.513 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.866 3.733 -9.297 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.212 2.949 -8.438 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.536 2.445 -8.115 1.00 0.00 H new ATOM 561 N ALA A 39 3.742 4.001 -6.765 1.00 0.00 N ATOM 562 CA ALA A 39 2.353 4.388 -6.589 1.00 0.00 C ATOM 563 C ALA A 39 2.265 5.490 -5.531 1.00 0.00 C ATOM 564 O ALA A 39 1.802 6.594 -5.815 1.00 0.00 O ATOM 565 CB ALA A 39 1.522 3.158 -6.219 1.00 0.00 C ATOM 0 H ALA A 39 3.930 3.009 -6.619 1.00 0.00 H new ATOM 0 HA ALA A 39 1.946 4.789 -7.518 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.480 3.449 -6.087 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.594 2.417 -7.015 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.899 2.730 -5.290 1.00 0.00 H new ATOM 571 N ILE A 40 2.718 5.153 -4.332 1.00 0.00 N ATOM 572 CA ILE A 40 2.696 6.100 -3.230 1.00 0.00 C ATOM 573 C ILE A 40 3.111 7.480 -3.742 1.00 0.00 C ATOM 574 O ILE A 40 2.437 8.474 -3.474 1.00 0.00 O ATOM 575 CB ILE A 40 3.553 5.591 -2.069 1.00 0.00 C ATOM 576 CG1 ILE A 40 2.905 4.377 -1.400 1.00 0.00 C ATOM 577 CG2 ILE A 40 3.842 6.711 -1.069 1.00 0.00 C ATOM 578 CD1 ILE A 40 1.828 4.811 -0.403 1.00 0.00 C ATOM 0 H ILE A 40 3.102 4.237 -4.100 1.00 0.00 H new ATOM 0 HA ILE A 40 1.686 6.198 -2.831 1.00 0.00 H new ATOM 0 HB ILE A 40 4.512 5.263 -2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.464 3.731 -2.159 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.667 3.791 -0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.453 6.322 -0.254 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.377 7.518 -1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.903 7.093 -0.669 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.383 3.929 0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.277 5.437 0.368 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.056 5.376 -0.925 1.00 0.00 H new ATOM 590 N VAL A 41 4.219 7.498 -4.468 1.00 0.00 N ATOM 591 CA VAL A 41 4.732 8.741 -5.020 1.00 0.00 C ATOM 592 C VAL A 41 3.636 9.418 -5.845 1.00 0.00 C ATOM 593 O VAL A 41 3.370 10.607 -5.673 1.00 0.00 O ATOM 594 CB VAL A 41 6.005 8.470 -5.824 1.00 0.00 C ATOM 595 CG1 VAL A 41 6.291 9.614 -6.800 1.00 0.00 C ATOM 596 CG2 VAL A 41 7.198 8.229 -4.898 1.00 0.00 C ATOM 0 H VAL A 41 4.776 6.672 -4.687 1.00 0.00 H new ATOM 0 HA VAL A 41 5.009 9.429 -4.221 1.00 0.00 H new ATOM 0 HB VAL A 41 5.846 7.563 -6.407 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.201 9.396 -7.359 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.456 9.719 -7.493 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.420 10.543 -6.244 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.090 8.039 -5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.359 9.109 -4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.997 7.367 -4.262 1.00 0.00 H new ATOM 606 N ALA A 42 3.030 8.633 -6.723 1.00 0.00 N ATOM 607 CA ALA A 42 1.969 9.142 -7.575 1.00 0.00 C ATOM 608 C ALA A 42 0.844 9.702 -6.703 1.00 0.00 C ATOM 609 O ALA A 42 0.516 10.884 -6.789 1.00 0.00 O ATOM 610 CB ALA A 42 1.485 8.030 -8.509 1.00 0.00 C ATOM 0 H ALA A 42 3.254 7.648 -6.863 1.00 0.00 H new ATOM 0 HA ALA A 42 2.337 9.955 -8.200 1.00 0.00 H new ATOM 0 HB1 ALA A 42 0.689 8.412 -9.148 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.314 7.688 -9.128 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.106 7.197 -7.917 1.00 0.00 H new ATOM 616 N TYR A 43 0.283 8.825 -5.882 1.00 0.00 N ATOM 617 CA TYR A 43 -0.798 9.217 -4.994 1.00 0.00 C ATOM 618 C TYR A 43 -0.493 10.554 -4.315 1.00 0.00 C ATOM 619 O TYR A 43 -1.239 11.519 -4.474 1.00 0.00 O ATOM 620 CB TYR A 43 -0.884 8.124 -3.927 1.00 0.00 C ATOM 621 CG TYR A 43 -2.038 7.141 -4.135 1.00 0.00 C ATOM 622 CD1 TYR A 43 -3.319 7.490 -3.760 1.00 0.00 C ATOM 623 CD2 TYR A 43 -1.797 5.904 -4.698 1.00 0.00 C ATOM 624 CE1 TYR A 43 -4.405 6.565 -3.956 1.00 0.00 C ATOM 625 CE2 TYR A 43 -2.883 4.978 -4.894 1.00 0.00 C ATOM 626 CZ TYR A 43 -4.133 5.355 -4.513 1.00 0.00 C ATOM 627 OH TYR A 43 -5.158 4.480 -4.698 1.00 0.00 O ATOM 0 H TYR A 43 0.557 7.845 -5.814 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.728 9.333 -5.550 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.054 7.569 -3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.991 8.593 -2.949 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.507 8.458 -3.319 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -0.794 5.630 -4.992 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -5.412 6.826 -3.667 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.709 4.007 -5.333 1.00 0.00 H new ATOM 0 HH TYR A 43 -4.816 3.657 -5.106 1.00 0.00 H new ATOM 637 N GLY A 44 0.604 10.567 -3.573 1.00 0.00 N ATOM 638 CA GLY A 44 1.017 11.769 -2.869 1.00 0.00 C ATOM 639 C GLY A 44 1.100 12.962 -3.823 1.00 0.00 C ATOM 640 O GLY A 44 0.694 14.070 -3.474 1.00 0.00 O ATOM 0 H GLY A 44 1.220 9.764 -3.444 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.310 11.987 -2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.988 11.605 -2.401 1.00 0.00 H new ATOM 644 N LEU A 45 1.628 12.695 -5.008 1.00 0.00 N ATOM 645 CA LEU A 45 1.769 13.733 -6.016 1.00 0.00 C ATOM 646 C LEU A 45 0.414 14.407 -6.241 1.00 0.00 C ATOM 647 O LEU A 45 0.315 15.632 -6.218 1.00 0.00 O ATOM 648 CB LEU A 45 2.392 13.161 -7.291 1.00 0.00 C ATOM 649 CG LEU A 45 3.606 13.913 -7.840 1.00 0.00 C ATOM 650 CD1 LEU A 45 4.269 13.128 -8.974 1.00 0.00 C ATOM 651 CD2 LEU A 45 3.224 15.330 -8.271 1.00 0.00 C ATOM 0 H LEU A 45 1.964 11.775 -5.293 1.00 0.00 H new ATOM 0 HA LEU A 45 2.456 14.506 -5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.686 12.129 -7.097 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.626 13.134 -8.066 1.00 0.00 H new ATOM 0 HG LEU A 45 4.341 14.007 -7.040 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.129 13.684 -9.347 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.598 12.158 -8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.553 12.982 -9.783 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.105 15.843 -8.657 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.462 15.281 -9.049 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.832 15.878 -7.414 1.00 0.00 H new ATOM 663 N TYR A 46 -0.596 13.576 -6.454 1.00 0.00 N ATOM 664 CA TYR A 46 -1.940 14.076 -6.684 1.00 0.00 C ATOM 665 C TYR A 46 -2.527 14.678 -5.405 1.00 0.00 C ATOM 666 O TYR A 46 -3.178 15.720 -5.448 1.00 0.00 O ATOM 667 CB TYR A 46 -2.777 12.862 -7.093 1.00 0.00 C ATOM 668 CG TYR A 46 -2.822 12.617 -8.602 1.00 0.00 C ATOM 669 CD1 TYR A 46 -1.648 12.554 -9.326 1.00 0.00 C ATOM 670 CD2 TYR A 46 -4.035 12.458 -9.240 1.00 0.00 C ATOM 671 CE1 TYR A 46 -1.689 12.323 -10.747 1.00 0.00 C ATOM 672 CE2 TYR A 46 -4.076 12.227 -10.661 1.00 0.00 C ATOM 673 CZ TYR A 46 -2.902 12.171 -11.344 1.00 0.00 C ATOM 674 OH TYR A 46 -2.941 11.953 -12.686 1.00 0.00 O ATOM 0 H TYR A 46 -0.510 12.560 -6.472 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.935 14.856 -7.445 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.375 11.975 -6.603 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.795 12.995 -6.726 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.699 12.678 -8.826 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.953 12.507 -8.674 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.778 12.272 -11.325 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.019 12.101 -11.173 1.00 0.00 H new ATOM 0 HH TYR A 46 -3.873 11.862 -12.976 1.00 0.00 H new ATOM 684 N LYS A 47 -2.276 13.995 -4.298 1.00 0.00 N ATOM 685 CA LYS A 47 -2.771 14.449 -3.010 1.00 0.00 C ATOM 686 C LYS A 47 -2.330 15.896 -2.780 1.00 0.00 C ATOM 687 O LYS A 47 -3.113 16.719 -2.309 1.00 0.00 O ATOM 688 CB LYS A 47 -2.336 13.490 -1.900 1.00 0.00 C ATOM 689 CG LYS A 47 -3.486 12.567 -1.491 1.00 0.00 C ATOM 690 CD LYS A 47 -3.035 11.571 -0.420 1.00 0.00 C ATOM 691 CE LYS A 47 -2.562 10.262 -1.053 1.00 0.00 C ATOM 692 NZ LYS A 47 -2.784 9.128 -0.128 1.00 0.00 N ATOM 0 H LYS A 47 -1.736 13.130 -4.267 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.861 14.441 -2.997 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.490 12.893 -2.241 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.997 14.059 -1.035 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.317 13.162 -1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.852 12.027 -2.364 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.228 12.006 0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.859 11.371 0.265 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.098 10.088 -1.986 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.503 10.334 -1.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.457 8.247 -0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.253 9.288 0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.798 9.050 0.089 1.00 0.00 H new ATOM 706 N LEU A 48 -1.079 16.161 -3.124 1.00 0.00 N ATOM 707 CA LEU A 48 -0.524 17.494 -2.961 1.00 0.00 C ATOM 708 C LEU A 48 -1.576 18.531 -3.358 1.00 0.00 C ATOM 709 O LEU A 48 -2.059 19.286 -2.514 1.00 0.00 O ATOM 710 CB LEU A 48 0.791 17.626 -3.733 1.00 0.00 C ATOM 711 CG LEU A 48 1.349 19.043 -3.870 1.00 0.00 C ATOM 712 CD1 LEU A 48 2.552 19.251 -2.947 1.00 0.00 C ATOM 713 CD2 LEU A 48 1.683 19.362 -5.328 1.00 0.00 C ATOM 0 H LEU A 48 -0.433 15.475 -3.515 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.273 17.677 -1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.542 17.007 -3.241 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.645 17.216 -4.732 1.00 0.00 H new ATOM 0 HG LEU A 48 0.577 19.746 -3.555 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.929 20.267 -3.064 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.248 19.094 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.337 18.540 -3.206 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.078 20.376 -5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.429 18.656 -5.693 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.780 19.282 -5.934 1.00 0.00 H new ATOM 999 N VAL A 65 5.766 14.836 1.894 1.00 0.00 N ATOM 1000 CA VAL A 65 6.495 13.581 1.958 1.00 0.00 C ATOM 1001 C VAL A 65 6.485 13.063 3.398 1.00 0.00 C ATOM 1002 O VAL A 65 6.417 11.856 3.626 1.00 0.00 O ATOM 1003 CB VAL A 65 7.907 13.768 1.400 1.00 0.00 C ATOM 1004 CG1 VAL A 65 8.742 14.672 2.310 1.00 0.00 C ATOM 1005 CG2 VAL A 65 8.596 12.418 1.187 1.00 0.00 C ATOM 0 HA VAL A 65 6.012 12.826 1.338 1.00 0.00 H new ATOM 0 HB VAL A 65 7.821 14.257 0.430 1.00 0.00 H new ATOM 0 HG11 VAL A 65 9.741 14.788 1.890 1.00 0.00 H new ATOM 0 HG12 VAL A 65 8.266 15.649 2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 65 8.815 14.223 3.301 1.00 0.00 H new ATOM 0 HG21 VAL A 65 9.598 12.580 0.790 1.00 0.00 H new ATOM 0 HG22 VAL A 65 8.663 11.890 2.138 1.00 0.00 H new ATOM 0 HG23 VAL A 65 8.018 11.822 0.481 1.00 0.00 H new ATOM 1015 N ALA A 66 6.555 14.001 4.331 1.00 0.00 N ATOM 1016 CA ALA A 66 6.554 13.654 5.742 1.00 0.00 C ATOM 1017 C ALA A 66 5.403 12.686 6.025 1.00 0.00 C ATOM 1018 O ALA A 66 5.621 11.590 6.537 1.00 0.00 O ATOM 1019 CB ALA A 66 6.463 14.929 6.582 1.00 0.00 C ATOM 0 H ALA A 66 6.613 15.001 4.138 1.00 0.00 H new ATOM 0 HA ALA A 66 7.482 13.151 6.013 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.462 14.668 7.640 1.00 0.00 H new ATOM 0 HB2 ALA A 66 7.319 15.569 6.366 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.543 15.460 6.339 1.00 0.00 H new ATOM 1025 N ALA A 67 4.203 13.128 5.678 1.00 0.00 N ATOM 1026 CA ALA A 67 3.017 12.314 5.888 1.00 0.00 C ATOM 1027 C ALA A 67 3.238 10.930 5.275 1.00 0.00 C ATOM 1028 O ALA A 67 2.738 9.932 5.791 1.00 0.00 O ATOM 1029 CB ALA A 67 1.799 13.026 5.296 1.00 0.00 C ATOM 0 H ALA A 67 4.026 14.038 5.253 1.00 0.00 H new ATOM 0 HA ALA A 67 2.829 12.176 6.953 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.909 12.416 5.453 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.668 13.991 5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.950 13.178 4.227 1.00 0.00 H new ATOM 1035 N GLN A 68 3.988 10.914 4.183 1.00 0.00 N ATOM 1036 CA GLN A 68 4.282 9.669 3.494 1.00 0.00 C ATOM 1037 C GLN A 68 5.210 8.799 4.344 1.00 0.00 C ATOM 1038 O GLN A 68 5.066 7.577 4.374 1.00 0.00 O ATOM 1039 CB GLN A 68 4.889 9.935 2.115 1.00 0.00 C ATOM 1040 CG GLN A 68 3.897 9.589 1.003 1.00 0.00 C ATOM 1041 CD GLN A 68 4.464 9.955 -0.370 1.00 0.00 C ATOM 1042 OE1 GLN A 68 5.370 9.321 -0.886 1.00 0.00 O ATOM 1043 NE2 GLN A 68 3.881 11.011 -0.931 1.00 0.00 N ATOM 0 H GLN A 68 4.401 11.744 3.758 1.00 0.00 H new ATOM 0 HA GLN A 68 3.347 9.130 3.344 1.00 0.00 H new ATOM 0 HB2 GLN A 68 5.177 10.983 2.037 1.00 0.00 H new ATOM 0 HB3 GLN A 68 5.797 9.345 1.994 1.00 0.00 H new ATOM 0 HG2 GLN A 68 3.668 8.524 1.034 1.00 0.00 H new ATOM 0 HG3 GLN A 68 2.960 10.122 1.167 1.00 0.00 H new ATOM 0 HE21 GLN A 68 3.128 11.496 -0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 68 4.187 11.335 -1.848 1.00 0.00 H new ATOM 1052 N GLY A 69 6.142 9.461 5.013 1.00 0.00 N ATOM 1053 CA GLY A 69 7.093 8.763 5.861 1.00 0.00 C ATOM 1054 C GLY A 69 6.386 8.084 7.036 1.00 0.00 C ATOM 1055 O GLY A 69 6.628 6.911 7.317 1.00 0.00 O ATOM 0 H GLY A 69 6.259 10.474 4.985 1.00 0.00 H new ATOM 0 HA2 GLY A 69 7.629 8.017 5.274 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.836 9.467 6.237 1.00 0.00 H new ATOM 1059 N PHE A 70 5.525 8.850 7.690 1.00 0.00 N ATOM 1060 CA PHE A 70 4.781 8.337 8.827 1.00 0.00 C ATOM 1061 C PHE A 70 3.829 7.218 8.400 1.00 0.00 C ATOM 1062 O PHE A 70 3.675 6.225 9.109 1.00 0.00 O ATOM 1063 CB PHE A 70 3.962 9.501 9.388 1.00 0.00 C ATOM 1064 CG PHE A 70 3.868 9.518 10.915 1.00 0.00 C ATOM 1065 CD1 PHE A 70 3.016 8.672 11.554 1.00 0.00 C ATOM 1066 CD2 PHE A 70 4.637 10.379 11.634 1.00 0.00 C ATOM 1067 CE1 PHE A 70 2.929 8.688 12.971 1.00 0.00 C ATOM 1068 CE2 PHE A 70 4.551 10.395 13.051 1.00 0.00 C ATOM 1069 CZ PHE A 70 3.698 9.549 13.690 1.00 0.00 C ATOM 0 H PHE A 70 5.326 9.822 7.454 1.00 0.00 H new ATOM 0 HA PHE A 70 5.469 7.929 9.568 1.00 0.00 H new ATOM 0 HB2 PHE A 70 4.404 10.438 9.051 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.955 9.456 8.973 1.00 0.00 H new ATOM 0 HD1 PHE A 70 2.405 7.988 10.983 1.00 0.00 H new ATOM 0 HD2 PHE A 70 5.313 11.051 11.127 1.00 0.00 H new ATOM 0 HE1 PHE A 70 2.252 8.016 13.478 1.00 0.00 H new ATOM 0 HE2 PHE A 70 5.162 11.078 13.622 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.632 9.561 14.768 1.00 0.00 H new ATOM 1079 N VAL A 71 3.216 7.416 7.243 1.00 0.00 N ATOM 1080 CA VAL A 71 2.283 6.436 6.712 1.00 0.00 C ATOM 1081 C VAL A 71 3.031 5.135 6.417 1.00 0.00 C ATOM 1082 O VAL A 71 2.694 4.084 6.961 1.00 0.00 O ATOM 1083 CB VAL A 71 1.567 7.006 5.486 1.00 0.00 C ATOM 1084 CG1 VAL A 71 0.741 5.926 4.784 1.00 0.00 C ATOM 1085 CG2 VAL A 71 0.694 8.203 5.868 1.00 0.00 C ATOM 0 H VAL A 71 3.347 8.241 6.658 1.00 0.00 H new ATOM 0 HA VAL A 71 1.510 6.207 7.445 1.00 0.00 H new ATOM 0 HB VAL A 71 2.326 7.356 4.786 1.00 0.00 H new ATOM 0 HG11 VAL A 71 0.242 6.356 3.916 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.398 5.118 4.461 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -0.006 5.533 5.474 1.00 0.00 H new ATOM 0 HG21 VAL A 71 0.196 8.589 4.978 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -0.055 7.890 6.595 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.318 8.984 6.303 1.00 0.00 H new ATOM 1095 N VAL A 72 4.032 5.247 5.557 1.00 0.00 N ATOM 1096 CA VAL A 72 4.831 4.092 5.183 1.00 0.00 C ATOM 1097 C VAL A 72 5.361 3.413 6.448 1.00 0.00 C ATOM 1098 O VAL A 72 5.502 2.192 6.489 1.00 0.00 O ATOM 1099 CB VAL A 72 5.942 4.514 4.220 1.00 0.00 C ATOM 1100 CG1 VAL A 72 5.374 5.308 3.042 1.00 0.00 C ATOM 1101 CG2 VAL A 72 7.025 5.311 4.948 1.00 0.00 C ATOM 0 H VAL A 72 4.308 6.120 5.108 1.00 0.00 H new ATOM 0 HA VAL A 72 4.221 3.361 4.653 1.00 0.00 H new ATOM 0 HB VAL A 72 6.403 3.610 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 72 6.185 5.596 2.373 1.00 0.00 H new ATOM 0 HG12 VAL A 72 4.657 4.692 2.500 1.00 0.00 H new ATOM 0 HG13 VAL A 72 4.875 6.203 3.413 1.00 0.00 H new ATOM 0 HG21 VAL A 72 7.803 5.599 4.240 1.00 0.00 H new ATOM 0 HG22 VAL A 72 6.585 6.206 5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 72 7.461 4.697 5.736 1.00 0.00 H new ATOM 1111 N GLY A 73 5.642 4.235 7.449 1.00 0.00 N ATOM 1112 CA GLY A 73 6.154 3.729 8.711 1.00 0.00 C ATOM 1113 C GLY A 73 5.156 2.769 9.362 1.00 0.00 C ATOM 1114 O GLY A 73 5.440 1.582 9.514 1.00 0.00 O ATOM 0 H GLY A 73 5.525 5.248 7.411 1.00 0.00 H new ATOM 0 HA2 GLY A 73 7.101 3.216 8.544 1.00 0.00 H new ATOM 0 HA3 GLY A 73 6.357 4.561 9.385 1.00 0.00 H new ATOM 1118 N ALA A 74 4.008 3.319 9.730 1.00 0.00 N ATOM 1119 CA ALA A 74 2.967 2.527 10.361 1.00 0.00 C ATOM 1120 C ALA A 74 2.648 1.317 9.481 1.00 0.00 C ATOM 1121 O ALA A 74 2.570 0.191 9.971 1.00 0.00 O ATOM 1122 CB ALA A 74 1.739 3.404 10.613 1.00 0.00 C ATOM 0 H ALA A 74 3.776 4.304 9.603 1.00 0.00 H new ATOM 0 HA ALA A 74 3.304 2.152 11.328 1.00 0.00 H new ATOM 0 HB1 ALA A 74 0.958 2.809 11.087 1.00 0.00 H new ATOM 0 HB2 ALA A 74 2.011 4.232 11.267 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.371 3.796 9.665 1.00 0.00 H new ATOM 1128 N MET A 75 2.473 1.589 8.196 1.00 0.00 N ATOM 1129 CA MET A 75 2.165 0.537 7.243 1.00 0.00 C ATOM 1130 C MET A 75 3.238 -0.553 7.263 1.00 0.00 C ATOM 1131 O MET A 75 2.926 -1.739 7.171 1.00 0.00 O ATOM 1132 CB MET A 75 2.069 1.133 5.837 1.00 0.00 C ATOM 1133 CG MET A 75 0.861 0.571 5.085 1.00 0.00 C ATOM 1134 SD MET A 75 1.262 -1.025 4.393 1.00 0.00 S ATOM 1135 CE MET A 75 -0.085 -1.208 3.236 1.00 0.00 C ATOM 0 H MET A 75 2.539 2.524 7.793 1.00 0.00 H new ATOM 0 HA MET A 75 1.212 0.088 7.523 1.00 0.00 H new ATOM 0 HB2 MET A 75 1.988 2.218 5.903 1.00 0.00 H new ATOM 0 HB3 MET A 75 2.981 0.914 5.282 1.00 0.00 H new ATOM 0 HG2 MET A 75 0.011 0.480 5.761 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.565 1.257 4.291 1.00 0.00 H new ATOM 0 HE1 MET A 75 -0.379 -2.256 3.182 1.00 0.00 H new ATOM 0 HE2 MET A 75 -0.934 -0.610 3.568 1.00 0.00 H new ATOM 0 HE3 MET A 75 0.234 -0.870 2.250 1.00 0.00 H new ATOM 1145 N THR A 76 4.482 -0.112 7.385 1.00 0.00 N ATOM 1146 CA THR A 76 5.603 -1.035 7.419 1.00 0.00 C ATOM 1147 C THR A 76 5.485 -1.974 8.621 1.00 0.00 C ATOM 1148 O THR A 76 5.623 -3.188 8.481 1.00 0.00 O ATOM 1149 CB THR A 76 6.893 -0.212 7.415 1.00 0.00 C ATOM 1150 OG1 THR A 76 7.001 0.258 6.074 1.00 0.00 O ATOM 1151 CG2 THR A 76 8.140 -1.077 7.607 1.00 0.00 C ATOM 0 H THR A 76 4.738 0.872 7.461 1.00 0.00 H new ATOM 0 HA THR A 76 5.610 -1.681 6.541 1.00 0.00 H new ATOM 0 HB THR A 76 6.846 0.539 8.204 1.00 0.00 H new ATOM 0 HG1 THR A 76 6.214 0.799 5.853 1.00 0.00 H new ATOM 0 HG21 THR A 76 9.027 -0.444 7.596 1.00 0.00 H new ATOM 0 HG22 THR A 76 8.078 -1.598 8.562 1.00 0.00 H new ATOM 0 HG23 THR A 76 8.205 -1.806 6.799 1.00 0.00 H new ATOM 1159 N VAL A 77 5.231 -1.376 9.776 1.00 0.00 N ATOM 1160 CA VAL A 77 5.093 -2.143 11.001 1.00 0.00 C ATOM 1161 C VAL A 77 3.914 -3.110 10.863 1.00 0.00 C ATOM 1162 O VAL A 77 4.049 -4.301 11.137 1.00 0.00 O ATOM 1163 CB VAL A 77 4.954 -1.199 12.197 1.00 0.00 C ATOM 1164 CG1 VAL A 77 4.580 -1.971 13.465 1.00 0.00 C ATOM 1165 CG2 VAL A 77 6.235 -0.389 12.407 1.00 0.00 C ATOM 0 H VAL A 77 5.117 -0.369 9.889 1.00 0.00 H new ATOM 0 HA VAL A 77 5.986 -2.742 11.178 1.00 0.00 H new ATOM 0 HB VAL A 77 4.146 -0.500 11.980 1.00 0.00 H new ATOM 0 HG11 VAL A 77 4.488 -1.276 14.300 1.00 0.00 H new ATOM 0 HG12 VAL A 77 3.630 -2.483 13.312 1.00 0.00 H new ATOM 0 HG13 VAL A 77 5.356 -2.704 13.687 1.00 0.00 H new ATOM 0 HG21 VAL A 77 6.110 0.274 13.263 1.00 0.00 H new ATOM 0 HG22 VAL A 77 7.068 -1.067 12.592 1.00 0.00 H new ATOM 0 HG23 VAL A 77 6.441 0.204 11.516 1.00 0.00 H new ATOM 1175 N GLY A 78 2.786 -2.560 10.439 1.00 0.00 N ATOM 1176 CA GLY A 78 1.585 -3.358 10.261 1.00 0.00 C ATOM 1177 C GLY A 78 1.850 -4.548 9.336 1.00 0.00 C ATOM 1178 O GLY A 78 1.465 -5.675 9.644 1.00 0.00 O ATOM 0 H GLY A 78 2.678 -1.571 10.213 1.00 0.00 H new ATOM 0 HA2 GLY A 78 1.235 -3.716 11.229 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.791 -2.739 9.844 1.00 0.00 H new ATOM 1182 N MET A 79 2.505 -4.256 8.222 1.00 0.00 N ATOM 1183 CA MET A 79 2.825 -5.288 7.251 1.00 0.00 C ATOM 1184 C MET A 79 3.759 -6.339 7.855 1.00 0.00 C ATOM 1185 O MET A 79 3.498 -7.537 7.756 1.00 0.00 O ATOM 1186 CB MET A 79 3.494 -4.652 6.031 1.00 0.00 C ATOM 1187 CG MET A 79 2.468 -3.924 5.160 1.00 0.00 C ATOM 1188 SD MET A 79 1.281 -5.090 4.513 1.00 0.00 S ATOM 1189 CE MET A 79 1.501 -4.816 2.762 1.00 0.00 C ATOM 0 H MET A 79 2.823 -3.320 7.970 1.00 0.00 H new ATOM 0 HA MET A 79 1.899 -5.780 6.954 1.00 0.00 H new ATOM 0 HB2 MET A 79 4.262 -3.951 6.357 1.00 0.00 H new ATOM 0 HB3 MET A 79 3.994 -5.422 5.443 1.00 0.00 H new ATOM 0 HG2 MET A 79 1.957 -3.160 5.746 1.00 0.00 H new ATOM 0 HG3 MET A 79 2.972 -3.413 4.340 1.00 0.00 H new ATOM 0 HE1 MET A 79 0.830 -5.469 2.204 1.00 0.00 H new ATOM 0 HE2 MET A 79 1.275 -3.776 2.525 1.00 0.00 H new ATOM 0 HE3 MET A 79 2.533 -5.035 2.486 1.00 0.00 H new ATOM 1199 N GLY A 80 4.828 -5.852 8.467 1.00 0.00 N ATOM 1200 CA GLY A 80 5.802 -6.734 9.087 1.00 0.00 C ATOM 1201 C GLY A 80 5.116 -7.754 9.999 1.00 0.00 C ATOM 1202 O GLY A 80 5.463 -8.934 9.987 1.00 0.00 O ATOM 0 H GLY A 80 5.041 -4.858 8.547 1.00 0.00 H new ATOM 0 HA2 GLY A 80 6.370 -7.254 8.316 1.00 0.00 H new ATOM 0 HA3 GLY A 80 6.515 -6.146 9.665 1.00 0.00 H new ATOM 1206 N TYR A 81 4.156 -7.261 10.767 1.00 0.00 N ATOM 1207 CA TYR A 81 3.418 -8.115 11.682 1.00 0.00 C ATOM 1208 C TYR A 81 2.290 -8.852 10.957 1.00 0.00 C ATOM 1209 O TYR A 81 1.794 -9.867 11.443 1.00 0.00 O ATOM 1210 CB TYR A 81 2.810 -7.181 12.731 1.00 0.00 C ATOM 1211 CG TYR A 81 3.744 -6.868 13.902 1.00 0.00 C ATOM 1212 CD1 TYR A 81 4.186 -7.885 14.723 1.00 0.00 C ATOM 1213 CD2 TYR A 81 4.143 -5.568 14.136 1.00 0.00 C ATOM 1214 CE1 TYR A 81 5.066 -7.590 15.824 1.00 0.00 C ATOM 1215 CE2 TYR A 81 5.022 -5.273 15.238 1.00 0.00 C ATOM 1216 CZ TYR A 81 5.440 -6.298 16.028 1.00 0.00 C ATOM 1217 OH TYR A 81 6.270 -6.019 17.068 1.00 0.00 O ATOM 0 H TYR A 81 3.872 -6.281 10.775 1.00 0.00 H new ATOM 0 HA TYR A 81 4.075 -8.866 12.120 1.00 0.00 H new ATOM 0 HB2 TYR A 81 2.524 -6.247 12.248 1.00 0.00 H new ATOM 0 HB3 TYR A 81 1.897 -7.632 13.119 1.00 0.00 H new ATOM 0 HD1 TYR A 81 3.872 -8.902 14.540 1.00 0.00 H new ATOM 0 HD2 TYR A 81 3.796 -4.772 13.493 1.00 0.00 H new ATOM 0 HE1 TYR A 81 5.421 -8.377 16.473 1.00 0.00 H new ATOM 0 HE2 TYR A 81 5.342 -4.260 15.433 1.00 0.00 H new ATOM 0 HH TYR A 81 6.453 -5.057 17.091 1.00 0.00 H new