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 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= -0.883 K(o=-0.88,f=-2.3!) USER MOD Single : A 75 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 84:sc= 0.743 USER MOD Single : A 79 MET CE :methyl -167:sc= -0.0631 (180deg=-0.223) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 422 N PHE A 29 8.341 -8.768 -1.664 1.00 0.00 N ATOM 423 CA PHE A 29 7.901 -7.407 -1.408 1.00 0.00 C ATOM 424 C PHE A 29 8.783 -6.398 -2.145 1.00 0.00 C ATOM 425 O PHE A 29 8.468 -5.209 -2.191 1.00 0.00 O ATOM 426 CB PHE A 29 8.026 -7.172 0.099 1.00 0.00 C ATOM 427 CG PHE A 29 9.443 -7.365 0.643 1.00 0.00 C ATOM 428 CD1 PHE A 29 10.359 -6.367 0.523 1.00 0.00 C ATOM 429 CD2 PHE A 29 9.786 -8.535 1.246 1.00 0.00 C ATOM 430 CE1 PHE A 29 11.674 -6.547 1.028 1.00 0.00 C ATOM 431 CE2 PHE A 29 11.101 -8.714 1.751 1.00 0.00 C ATOM 432 CZ PHE A 29 12.018 -7.716 1.631 1.00 0.00 C ATOM 0 HA PHE A 29 6.877 -7.276 -1.756 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.695 -6.159 0.327 1.00 0.00 H new ATOM 0 HB3 PHE A 29 7.352 -7.852 0.620 1.00 0.00 H new ATOM 0 HD1 PHE A 29 10.087 -5.438 0.044 1.00 0.00 H new ATOM 0 HD2 PHE A 29 9.058 -9.328 1.341 1.00 0.00 H new ATOM 0 HE1 PHE A 29 12.402 -5.755 0.933 1.00 0.00 H new ATOM 0 HE2 PHE A 29 11.373 -9.643 2.230 1.00 0.00 H new ATOM 0 HZ PHE A 29 13.018 -7.852 2.014 1.00 0.00 H new ATOM 442 N VAL A 30 9.872 -6.908 -2.702 1.00 0.00 N ATOM 443 CA VAL A 30 10.802 -6.066 -3.435 1.00 0.00 C ATOM 444 C VAL A 30 10.020 -5.142 -4.370 1.00 0.00 C ATOM 445 O VAL A 30 10.214 -3.927 -4.355 1.00 0.00 O ATOM 446 CB VAL A 30 11.826 -6.933 -4.170 1.00 0.00 C ATOM 447 CG1 VAL A 30 12.060 -6.419 -5.592 1.00 0.00 C ATOM 448 CG2 VAL A 30 13.141 -7.009 -3.391 1.00 0.00 C ATOM 0 H VAL A 30 10.131 -7.894 -2.660 1.00 0.00 H new ATOM 0 HA VAL A 30 11.365 -5.433 -2.749 1.00 0.00 H new ATOM 0 HB VAL A 30 11.420 -7.942 -4.241 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.792 -7.053 -6.092 1.00 0.00 H new ATOM 0 HG12 VAL A 30 11.122 -6.441 -6.146 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.433 -5.396 -5.552 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.851 -7.631 -3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.553 -6.007 -3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.957 -7.443 -2.408 1.00 0.00 H new ATOM 458 N PRO A 31 9.129 -5.769 -5.184 1.00 0.00 N ATOM 459 CA PRO A 31 8.316 -5.017 -6.125 1.00 0.00 C ATOM 460 C PRO A 31 7.188 -4.275 -5.405 1.00 0.00 C ATOM 461 O PRO A 31 6.659 -3.292 -5.920 1.00 0.00 O ATOM 462 CB PRO A 31 7.808 -6.049 -7.119 1.00 0.00 C ATOM 463 CG PRO A 31 7.970 -7.398 -6.438 1.00 0.00 C ATOM 464 CD PRO A 31 8.872 -7.206 -5.230 1.00 0.00 C ATOM 0 HA PRO A 31 8.879 -4.235 -6.635 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.765 -5.864 -7.376 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.377 -6.010 -8.048 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.000 -7.790 -6.132 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.404 -8.123 -7.126 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.389 -7.551 -4.316 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.798 -7.771 -5.334 1.00 0.00 H new ATOM 472 N VAL A 32 6.855 -4.775 -4.224 1.00 0.00 N ATOM 473 CA VAL A 32 5.799 -4.172 -3.427 1.00 0.00 C ATOM 474 C VAL A 32 6.260 -2.799 -2.934 1.00 0.00 C ATOM 475 O VAL A 32 5.479 -1.849 -2.910 1.00 0.00 O ATOM 476 CB VAL A 32 5.400 -5.113 -2.289 1.00 0.00 C ATOM 477 CG1 VAL A 32 4.425 -4.429 -1.329 1.00 0.00 C ATOM 478 CG2 VAL A 32 4.808 -6.414 -2.836 1.00 0.00 C ATOM 0 H VAL A 32 7.297 -5.590 -3.800 1.00 0.00 H new ATOM 0 HA VAL A 32 4.905 -4.018 -4.031 1.00 0.00 H new ATOM 0 HB VAL A 32 6.301 -5.364 -1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.157 -5.119 -0.529 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.896 -3.544 -0.902 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.526 -4.136 -1.871 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.533 -7.065 -2.007 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.922 -6.189 -3.430 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.547 -6.915 -3.461 1.00 0.00 H new ATOM 488 N GLY A 33 7.527 -2.738 -2.551 1.00 0.00 N ATOM 489 CA GLY A 33 8.102 -1.497 -2.059 1.00 0.00 C ATOM 490 C GLY A 33 8.436 -0.552 -3.215 1.00 0.00 C ATOM 491 O GLY A 33 8.109 0.633 -3.167 1.00 0.00 O ATOM 0 H GLY A 33 8.172 -3.528 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.402 -1.012 -1.379 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.005 -1.712 -1.487 1.00 0.00 H new ATOM 495 N ILE A 34 9.085 -1.111 -4.226 1.00 0.00 N ATOM 496 CA ILE A 34 9.468 -0.333 -5.391 1.00 0.00 C ATOM 497 C ILE A 34 8.213 0.247 -6.047 1.00 0.00 C ATOM 498 O ILE A 34 8.068 1.464 -6.150 1.00 0.00 O ATOM 499 CB ILE A 34 10.324 -1.175 -6.340 1.00 0.00 C ATOM 500 CG1 ILE A 34 11.656 -1.551 -5.688 1.00 0.00 C ATOM 501 CG2 ILE A 34 10.522 -0.461 -7.679 1.00 0.00 C ATOM 502 CD1 ILE A 34 12.639 -0.379 -5.733 1.00 0.00 C ATOM 0 H ILE A 34 9.355 -2.094 -4.262 1.00 0.00 H new ATOM 0 HA ILE A 34 10.093 0.510 -5.097 1.00 0.00 H new ATOM 0 HB ILE A 34 9.793 -2.104 -6.546 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.487 -1.849 -4.653 1.00 0.00 H new ATOM 0 HG13 ILE A 34 12.086 -2.411 -6.201 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.134 -1.081 -8.335 1.00 0.00 H new ATOM 0 HG22 ILE A 34 9.552 -0.286 -8.145 1.00 0.00 H new ATOM 0 HG23 ILE A 34 11.021 0.493 -7.512 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.577 -0.673 -5.263 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.824 -0.099 -6.770 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.216 0.471 -5.198 1.00 0.00 H new ATOM 514 N ALA A 35 7.337 -0.652 -6.472 1.00 0.00 N ATOM 515 CA ALA A 35 6.099 -0.245 -7.115 1.00 0.00 C ATOM 516 C ALA A 35 5.247 0.542 -6.117 1.00 0.00 C ATOM 517 O ALA A 35 4.688 1.584 -6.459 1.00 0.00 O ATOM 518 CB ALA A 35 5.374 -1.479 -7.655 1.00 0.00 C ATOM 0 H ALA A 35 7.460 -1.661 -6.384 1.00 0.00 H new ATOM 0 HA ALA A 35 6.303 0.409 -7.963 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.445 -1.173 -8.137 1.00 0.00 H new ATOM 0 HB2 ALA A 35 6.010 -1.986 -8.381 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.149 -2.158 -6.832 1.00 0.00 H new ATOM 524 N GLY A 36 5.174 0.015 -4.904 1.00 0.00 N ATOM 525 CA GLY A 36 4.399 0.655 -3.855 1.00 0.00 C ATOM 526 C GLY A 36 4.759 2.137 -3.734 1.00 0.00 C ATOM 527 O GLY A 36 3.877 2.993 -3.705 1.00 0.00 O ATOM 0 H GLY A 36 5.639 -0.849 -4.624 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.335 0.552 -4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.583 0.154 -2.905 1.00 0.00 H new ATOM 531 N PHE A 37 6.057 2.395 -3.668 1.00 0.00 N ATOM 532 CA PHE A 37 6.545 3.758 -3.551 1.00 0.00 C ATOM 533 C PHE A 37 6.243 4.559 -4.820 1.00 0.00 C ATOM 534 O PHE A 37 5.902 5.739 -4.747 1.00 0.00 O ATOM 535 CB PHE A 37 8.061 3.677 -3.363 1.00 0.00 C ATOM 536 CG PHE A 37 8.668 4.898 -2.668 1.00 0.00 C ATOM 537 CD1 PHE A 37 8.832 6.060 -3.355 1.00 0.00 C ATOM 538 CD2 PHE A 37 9.043 4.820 -1.363 1.00 0.00 C ATOM 539 CE1 PHE A 37 9.395 7.192 -2.710 1.00 0.00 C ATOM 540 CE2 PHE A 37 9.607 5.953 -0.718 1.00 0.00 C ATOM 541 CZ PHE A 37 9.771 7.115 -1.405 1.00 0.00 C ATOM 0 H PHE A 37 6.786 1.682 -3.693 1.00 0.00 H new ATOM 0 HA PHE A 37 6.058 4.257 -2.713 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.298 2.786 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 37 8.532 3.556 -4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.534 6.121 -4.391 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.912 3.897 -0.817 1.00 0.00 H new ATOM 0 HE1 PHE A 37 9.525 8.115 -3.256 1.00 0.00 H new ATOM 0 HE2 PHE A 37 9.906 5.892 0.318 1.00 0.00 H new ATOM 0 HZ PHE A 37 10.200 7.977 -0.915 1.00 0.00 H new ATOM 551 N ALA A 38 6.379 3.885 -5.953 1.00 0.00 N ATOM 552 CA ALA A 38 6.124 4.519 -7.235 1.00 0.00 C ATOM 553 C ALA A 38 4.686 5.039 -7.266 1.00 0.00 C ATOM 554 O ALA A 38 4.458 6.236 -7.433 1.00 0.00 O ATOM 555 CB ALA A 38 6.409 3.524 -8.362 1.00 0.00 C ATOM 0 H ALA A 38 6.662 2.907 -6.009 1.00 0.00 H new ATOM 0 HA ALA A 38 6.786 5.373 -7.379 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.218 3.999 -9.324 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.451 3.209 -8.314 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.761 2.654 -8.252 1.00 0.00 H new ATOM 561 N ALA A 39 3.752 4.113 -7.102 1.00 0.00 N ATOM 562 CA ALA A 39 2.342 4.463 -7.110 1.00 0.00 C ATOM 563 C ALA A 39 2.059 5.448 -5.973 1.00 0.00 C ATOM 564 O ALA A 39 1.590 6.559 -6.212 1.00 0.00 O ATOM 565 CB ALA A 39 1.500 3.191 -7.002 1.00 0.00 C ATOM 0 H ALA A 39 3.945 3.121 -6.963 1.00 0.00 H new ATOM 0 HA ALA A 39 2.073 4.953 -8.046 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.442 3.453 -7.008 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.717 2.538 -7.848 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.740 2.673 -6.073 1.00 0.00 H new ATOM 571 N ILE A 40 2.357 5.003 -4.760 1.00 0.00 N ATOM 572 CA ILE A 40 2.141 5.831 -3.586 1.00 0.00 C ATOM 573 C ILE A 40 2.531 7.275 -3.907 1.00 0.00 C ATOM 574 O ILE A 40 1.733 8.193 -3.721 1.00 0.00 O ATOM 575 CB ILE A 40 2.877 5.249 -2.377 1.00 0.00 C ATOM 576 CG1 ILE A 40 2.168 3.998 -1.854 1.00 0.00 C ATOM 577 CG2 ILE A 40 3.057 6.305 -1.285 1.00 0.00 C ATOM 578 CD1 ILE A 40 0.863 4.364 -1.144 1.00 0.00 C ATOM 0 H ILE A 40 2.746 4.080 -4.566 1.00 0.00 H new ATOM 0 HA ILE A 40 1.086 5.839 -3.314 1.00 0.00 H new ATOM 0 HB ILE A 40 3.873 4.944 -2.697 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.958 3.321 -2.682 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.824 3.465 -1.165 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.583 5.866 -0.437 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.637 7.140 -1.678 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.080 6.663 -0.960 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.379 3.457 -0.782 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.079 5.021 -0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.200 4.875 -1.842 1.00 0.00 H new ATOM 590 N VAL A 41 3.757 7.432 -4.383 1.00 0.00 N ATOM 591 CA VAL A 41 4.262 8.749 -4.731 1.00 0.00 C ATOM 592 C VAL A 41 3.278 9.433 -5.682 1.00 0.00 C ATOM 593 O VAL A 41 2.857 10.562 -5.438 1.00 0.00 O ATOM 594 CB VAL A 41 5.673 8.631 -5.313 1.00 0.00 C ATOM 595 CG1 VAL A 41 6.056 9.897 -6.081 1.00 0.00 C ATOM 596 CG2 VAL A 41 6.694 8.324 -4.216 1.00 0.00 C ATOM 0 H VAL A 41 4.416 6.669 -4.536 1.00 0.00 H new ATOM 0 HA VAL A 41 4.343 9.375 -3.842 1.00 0.00 H new ATOM 0 HB VAL A 41 5.678 7.799 -6.017 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.063 9.787 -6.484 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.353 10.053 -6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.026 10.754 -5.408 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.688 8.245 -4.656 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.687 9.126 -3.477 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.436 7.382 -3.732 1.00 0.00 H new ATOM 606 N ALA A 42 2.941 8.720 -6.747 1.00 0.00 N ATOM 607 CA ALA A 42 2.015 9.244 -7.736 1.00 0.00 C ATOM 608 C ALA A 42 0.760 9.760 -7.030 1.00 0.00 C ATOM 609 O ALA A 42 0.413 10.934 -7.151 1.00 0.00 O ATOM 610 CB ALA A 42 1.699 8.157 -8.766 1.00 0.00 C ATOM 0 H ALA A 42 3.293 7.784 -6.946 1.00 0.00 H new ATOM 0 HA ALA A 42 2.460 10.082 -8.272 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.004 8.550 -9.508 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.619 7.845 -9.260 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.248 7.301 -8.265 1.00 0.00 H new ATOM 616 N TYR A 43 0.113 8.858 -6.307 1.00 0.00 N ATOM 617 CA TYR A 43 -1.096 9.208 -5.581 1.00 0.00 C ATOM 618 C TYR A 43 -0.895 10.485 -4.763 1.00 0.00 C ATOM 619 O TYR A 43 -1.595 11.475 -4.968 1.00 0.00 O ATOM 620 CB TYR A 43 -1.367 8.043 -4.627 1.00 0.00 C ATOM 621 CG TYR A 43 -2.512 7.129 -5.070 1.00 0.00 C ATOM 622 CD1 TYR A 43 -2.465 6.513 -6.303 1.00 0.00 C ATOM 623 CD2 TYR A 43 -3.591 6.921 -4.235 1.00 0.00 C ATOM 624 CE1 TYR A 43 -3.542 5.653 -6.720 1.00 0.00 C ATOM 625 CE2 TYR A 43 -4.668 6.061 -4.652 1.00 0.00 C ATOM 626 CZ TYR A 43 -4.590 5.470 -5.874 1.00 0.00 C ATOM 627 OH TYR A 43 -5.608 4.657 -6.268 1.00 0.00 O ATOM 0 H TYR A 43 0.403 7.885 -6.208 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.921 9.384 -6.272 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.459 7.449 -4.529 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.596 8.442 -3.639 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.620 6.676 -6.956 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.628 7.403 -3.269 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.518 5.165 -7.683 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -5.518 5.889 -4.009 1.00 0.00 H new ATOM 0 HH TYR A 43 -6.288 4.619 -5.563 1.00 0.00 H new ATOM 637 N GLY A 44 0.067 10.421 -3.853 1.00 0.00 N ATOM 638 CA GLY A 44 0.369 11.560 -3.003 1.00 0.00 C ATOM 639 C GLY A 44 0.458 12.849 -3.824 1.00 0.00 C ATOM 640 O GLY A 44 -0.238 13.821 -3.537 1.00 0.00 O ATOM 0 H GLY A 44 0.647 9.598 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.402 11.663 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.312 11.390 -2.483 1.00 0.00 H new ATOM 644 N LEU A 45 1.320 12.814 -4.830 1.00 0.00 N ATOM 645 CA LEU A 45 1.509 13.966 -5.694 1.00 0.00 C ATOM 646 C LEU A 45 0.144 14.472 -6.167 1.00 0.00 C ATOM 647 O LEU A 45 -0.129 15.671 -6.115 1.00 0.00 O ATOM 648 CB LEU A 45 2.468 13.628 -6.837 1.00 0.00 C ATOM 649 CG LEU A 45 3.901 14.143 -6.684 1.00 0.00 C ATOM 650 CD1 LEU A 45 4.837 13.030 -6.211 1.00 0.00 C ATOM 651 CD2 LEU A 45 4.391 14.793 -7.980 1.00 0.00 C ATOM 0 H LEU A 45 1.895 12.005 -5.066 1.00 0.00 H new ATOM 0 HA LEU A 45 1.980 14.781 -5.144 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.502 12.544 -6.948 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.055 14.030 -7.762 1.00 0.00 H new ATOM 0 HG LEU A 45 3.906 14.915 -5.915 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.849 13.423 -6.111 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.497 12.654 -5.246 1.00 0.00 H new ATOM 0 HD13 LEU A 45 4.834 12.218 -6.938 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.412 15.151 -7.844 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.367 14.060 -8.786 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.743 15.632 -8.234 1.00 0.00 H new ATOM 663 N TYR A 46 -0.676 13.534 -6.618 1.00 0.00 N ATOM 664 CA TYR A 46 -2.005 13.871 -7.099 1.00 0.00 C ATOM 665 C TYR A 46 -2.878 14.412 -5.966 1.00 0.00 C ATOM 666 O TYR A 46 -3.485 15.474 -6.098 1.00 0.00 O ATOM 667 CB TYR A 46 -2.610 12.563 -7.613 1.00 0.00 C ATOM 668 CG TYR A 46 -2.470 12.364 -9.124 1.00 0.00 C ATOM 669 CD1 TYR A 46 -3.234 13.117 -9.993 1.00 0.00 C ATOM 670 CD2 TYR A 46 -1.582 11.431 -9.617 1.00 0.00 C ATOM 671 CE1 TYR A 46 -3.102 12.930 -11.414 1.00 0.00 C ATOM 672 CE2 TYR A 46 -1.450 11.243 -11.039 1.00 0.00 C ATOM 673 CZ TYR A 46 -2.217 12.002 -11.867 1.00 0.00 C ATOM 674 OH TYR A 46 -2.093 11.825 -13.210 1.00 0.00 O ATOM 0 H TYR A 46 -0.446 12.541 -6.660 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.951 14.639 -7.870 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.132 11.728 -7.101 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.667 12.535 -7.350 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -3.931 13.846 -9.607 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.985 10.841 -8.937 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -3.692 13.513 -12.105 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.758 10.516 -11.438 1.00 0.00 H new ATOM 0 HH TYR A 46 -1.424 11.131 -13.388 1.00 0.00 H new ATOM 684 N LYS A 47 -2.913 13.658 -4.877 1.00 0.00 N ATOM 685 CA LYS A 47 -3.702 14.049 -3.721 1.00 0.00 C ATOM 686 C LYS A 47 -3.308 15.465 -3.296 1.00 0.00 C ATOM 687 O LYS A 47 -4.171 16.303 -3.038 1.00 0.00 O ATOM 688 CB LYS A 47 -3.568 13.012 -2.605 1.00 0.00 C ATOM 689 CG LYS A 47 -4.749 12.040 -2.614 1.00 0.00 C ATOM 690 CD LYS A 47 -4.265 10.589 -2.646 1.00 0.00 C ATOM 691 CE LYS A 47 -5.447 9.617 -2.679 1.00 0.00 C ATOM 692 NZ LYS A 47 -5.824 9.213 -1.306 1.00 0.00 N ATOM 0 H LYS A 47 -2.408 12.778 -4.771 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.762 14.075 -3.974 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.637 12.459 -2.728 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.515 13.516 -1.640 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.365 12.202 -1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.379 12.236 -3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -3.635 10.431 -3.522 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.649 10.388 -1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.298 10.086 -3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.185 8.736 -3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.627 8.554 -1.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.016 8.746 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.094 10.055 -0.758 1.00 0.00 H new ATOM 706 N LEU A 48 -2.003 15.689 -3.235 1.00 0.00 N ATOM 707 CA LEU A 48 -1.484 16.989 -2.845 1.00 0.00 C ATOM 708 C LEU A 48 -2.316 18.086 -3.513 1.00 0.00 C ATOM 709 O LEU A 48 -2.967 18.877 -2.833 1.00 0.00 O ATOM 710 CB LEU A 48 0.013 17.081 -3.148 1.00 0.00 C ATOM 711 CG LEU A 48 0.702 18.382 -2.732 1.00 0.00 C ATOM 712 CD1 LEU A 48 1.458 18.205 -1.413 1.00 0.00 C ATOM 713 CD2 LEU A 48 1.611 18.902 -3.848 1.00 0.00 C ATOM 0 H LEU A 48 -1.290 14.992 -3.449 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.576 17.129 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.516 16.252 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.156 16.944 -4.220 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.066 19.137 -2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.939 19.145 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.759 17.914 -0.629 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.216 17.430 -1.529 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.089 19.828 -3.527 1.00 0.00 H new ATOM 0 HD22 LEU A 48 2.375 18.158 -4.071 1.00 0.00 H new ATOM 0 HD23 LEU A 48 1.017 19.092 -4.742 1.00 0.00 H new ATOM 999 N VAL A 65 6.751 14.262 1.876 1.00 0.00 N ATOM 1000 CA VAL A 65 7.802 13.362 2.317 1.00 0.00 C ATOM 1001 C VAL A 65 7.547 12.960 3.771 1.00 0.00 C ATOM 1002 O VAL A 65 7.487 11.773 4.089 1.00 0.00 O ATOM 1003 CB VAL A 65 9.171 14.014 2.109 1.00 0.00 C ATOM 1004 CG1 VAL A 65 10.276 13.194 2.777 1.00 0.00 C ATOM 1005 CG2 VAL A 65 9.461 14.217 0.621 1.00 0.00 C ATOM 0 HA VAL A 65 7.797 12.449 1.721 1.00 0.00 H new ATOM 0 HB VAL A 65 9.150 14.995 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 65 11.238 13.679 2.614 1.00 0.00 H new ATOM 0 HG12 VAL A 65 10.081 13.125 3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 65 10.297 12.193 2.346 1.00 0.00 H new ATOM 0 HG21 VAL A 65 10.440 14.682 0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 65 9.453 13.252 0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 65 8.697 14.862 0.186 1.00 0.00 H new ATOM 1015 N ALA A 66 7.402 13.972 4.615 1.00 0.00 N ATOM 1016 CA ALA A 66 7.154 13.738 6.027 1.00 0.00 C ATOM 1017 C ALA A 66 6.002 12.744 6.181 1.00 0.00 C ATOM 1018 O ALA A 66 6.174 11.674 6.763 1.00 0.00 O ATOM 1019 CB ALA A 66 6.871 15.071 6.723 1.00 0.00 C ATOM 0 H ALA A 66 7.452 14.955 4.348 1.00 0.00 H new ATOM 0 HA ALA A 66 8.032 13.301 6.503 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.685 14.896 7.783 1.00 0.00 H new ATOM 0 HB2 ALA A 66 7.732 15.730 6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.995 15.538 6.273 1.00 0.00 H new ATOM 1025 N ALA A 67 4.852 13.133 5.649 1.00 0.00 N ATOM 1026 CA ALA A 67 3.672 12.289 5.720 1.00 0.00 C ATOM 1027 C ALA A 67 4.018 10.891 5.204 1.00 0.00 C ATOM 1028 O ALA A 67 3.416 9.903 5.625 1.00 0.00 O ATOM 1029 CB ALA A 67 2.533 12.936 4.929 1.00 0.00 C ATOM 0 H ALA A 67 4.713 14.021 5.167 1.00 0.00 H new ATOM 0 HA ALA A 67 3.336 12.186 6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 67 1.647 12.303 4.982 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.306 13.914 5.353 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.834 13.053 3.888 1.00 0.00 H new ATOM 1035 N GLN A 68 4.986 10.851 4.300 1.00 0.00 N ATOM 1036 CA GLN A 68 5.419 9.590 3.723 1.00 0.00 C ATOM 1037 C GLN A 68 6.162 8.755 4.768 1.00 0.00 C ATOM 1038 O GLN A 68 5.979 7.541 4.842 1.00 0.00 O ATOM 1039 CB GLN A 68 6.290 9.824 2.487 1.00 0.00 C ATOM 1040 CG GLN A 68 5.705 9.118 1.262 1.00 0.00 C ATOM 1041 CD GLN A 68 5.550 7.617 1.516 1.00 0.00 C ATOM 1042 OE1 GLN A 68 4.562 7.152 2.060 1.00 0.00 O ATOM 1043 NE2 GLN A 68 6.578 6.888 1.092 1.00 0.00 N ATOM 0 H GLN A 68 5.483 11.672 3.953 1.00 0.00 H new ATOM 0 HA GLN A 68 4.536 9.036 3.405 1.00 0.00 H new ATOM 0 HB2 GLN A 68 6.370 10.893 2.291 1.00 0.00 H new ATOM 0 HB3 GLN A 68 7.299 9.458 2.675 1.00 0.00 H new ATOM 0 HG2 GLN A 68 4.735 9.551 1.017 1.00 0.00 H new ATOM 0 HG3 GLN A 68 6.353 9.280 0.401 1.00 0.00 H new ATOM 0 HE21 GLN A 68 7.374 7.341 0.644 1.00 0.00 H new ATOM 0 HE22 GLN A 68 6.570 5.875 1.214 1.00 0.00 H new ATOM 1052 N GLY A 69 6.985 9.439 5.549 1.00 0.00 N ATOM 1053 CA GLY A 69 7.756 8.776 6.586 1.00 0.00 C ATOM 1054 C GLY A 69 6.840 8.200 7.668 1.00 0.00 C ATOM 1055 O GLY A 69 7.013 7.057 8.089 1.00 0.00 O ATOM 0 H GLY A 69 7.135 10.446 5.484 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.352 7.977 6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 69 8.453 9.484 7.034 1.00 0.00 H new ATOM 1059 N PHE A 70 5.885 9.017 8.086 1.00 0.00 N ATOM 1060 CA PHE A 70 4.940 8.603 9.110 1.00 0.00 C ATOM 1061 C PHE A 70 4.118 7.401 8.643 1.00 0.00 C ATOM 1062 O PHE A 70 4.073 6.374 9.320 1.00 0.00 O ATOM 1063 CB PHE A 70 4.000 9.785 9.355 1.00 0.00 C ATOM 1064 CG PHE A 70 4.347 10.609 10.597 1.00 0.00 C ATOM 1065 CD1 PHE A 70 5.513 11.307 10.646 1.00 0.00 C ATOM 1066 CD2 PHE A 70 3.490 10.642 11.652 1.00 0.00 C ATOM 1067 CE1 PHE A 70 5.835 12.072 11.798 1.00 0.00 C ATOM 1068 CE2 PHE A 70 3.812 11.407 12.805 1.00 0.00 C ATOM 1069 CZ PHE A 70 4.978 12.106 12.853 1.00 0.00 C ATOM 0 H PHE A 70 5.745 9.964 7.734 1.00 0.00 H new ATOM 0 HA PHE A 70 5.474 8.314 10.015 1.00 0.00 H new ATOM 0 HB2 PHE A 70 4.018 10.437 8.482 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.981 9.411 9.453 1.00 0.00 H new ATOM 0 HD1 PHE A 70 6.194 11.279 9.808 1.00 0.00 H new ATOM 0 HD2 PHE A 70 2.565 10.087 11.614 1.00 0.00 H new ATOM 0 HE1 PHE A 70 6.761 12.627 11.836 1.00 0.00 H new ATOM 0 HE2 PHE A 70 3.131 11.434 13.643 1.00 0.00 H new ATOM 0 HZ PHE A 70 5.223 12.688 13.729 1.00 0.00 H new ATOM 1079 N VAL A 71 3.488 7.567 7.490 1.00 0.00 N ATOM 1080 CA VAL A 71 2.669 6.508 6.924 1.00 0.00 C ATOM 1081 C VAL A 71 3.537 5.270 6.686 1.00 0.00 C ATOM 1082 O VAL A 71 3.125 4.151 6.987 1.00 0.00 O ATOM 1083 CB VAL A 71 1.975 7.004 5.655 1.00 0.00 C ATOM 1084 CG1 VAL A 71 1.290 5.851 4.918 1.00 0.00 C ATOM 1085 CG2 VAL A 71 0.977 8.119 5.976 1.00 0.00 C ATOM 0 H VAL A 71 3.528 8.420 6.931 1.00 0.00 H new ATOM 0 HA VAL A 71 1.879 6.223 7.619 1.00 0.00 H new ATOM 0 HB VAL A 71 2.738 7.417 4.995 1.00 0.00 H new ATOM 0 HG11 VAL A 71 0.804 6.231 4.019 1.00 0.00 H new ATOM 0 HG12 VAL A 71 2.034 5.104 4.640 1.00 0.00 H new ATOM 0 HG13 VAL A 71 0.544 5.395 5.569 1.00 0.00 H new ATOM 0 HG21 VAL A 71 0.497 8.454 5.056 1.00 0.00 H new ATOM 0 HG22 VAL A 71 0.220 7.743 6.664 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.502 8.956 6.437 1.00 0.00 H new ATOM 1095 N VAL A 72 4.723 5.513 6.147 1.00 0.00 N ATOM 1096 CA VAL A 72 5.652 4.433 5.865 1.00 0.00 C ATOM 1097 C VAL A 72 5.839 3.584 7.125 1.00 0.00 C ATOM 1098 O VAL A 72 5.770 2.358 7.067 1.00 0.00 O ATOM 1099 CB VAL A 72 6.967 5.001 5.327 1.00 0.00 C ATOM 1100 CG1 VAL A 72 8.130 4.043 5.597 1.00 0.00 C ATOM 1101 CG2 VAL A 72 6.856 5.321 3.835 1.00 0.00 C ATOM 0 H VAL A 72 5.061 6.443 5.898 1.00 0.00 H new ATOM 0 HA VAL A 72 5.253 3.780 5.089 1.00 0.00 H new ATOM 0 HB VAL A 72 7.171 5.932 5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.052 4.471 5.205 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.231 3.887 6.671 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.936 3.088 5.108 1.00 0.00 H new ATOM 0 HG21 VAL A 72 7.804 5.723 3.478 1.00 0.00 H new ATOM 0 HG22 VAL A 72 6.617 4.411 3.284 1.00 0.00 H new ATOM 0 HG23 VAL A 72 6.068 6.057 3.678 1.00 0.00 H new ATOM 1111 N GLY A 73 6.071 4.272 8.234 1.00 0.00 N ATOM 1112 CA GLY A 73 6.268 3.596 9.505 1.00 0.00 C ATOM 1113 C GLY A 73 5.040 2.763 9.879 1.00 0.00 C ATOM 1114 O GLY A 73 5.142 1.552 10.068 1.00 0.00 O ATOM 0 H GLY A 73 6.127 5.290 8.278 1.00 0.00 H new ATOM 0 HA2 GLY A 73 7.145 2.951 9.446 1.00 0.00 H new ATOM 0 HA3 GLY A 73 6.465 4.331 10.285 1.00 0.00 H new ATOM 1118 N ALA A 74 3.908 3.445 9.974 1.00 0.00 N ATOM 1119 CA ALA A 74 2.663 2.782 10.322 1.00 0.00 C ATOM 1120 C ALA A 74 2.516 1.510 9.485 1.00 0.00 C ATOM 1121 O ALA A 74 2.327 0.423 10.029 1.00 0.00 O ATOM 1122 CB ALA A 74 1.496 3.751 10.120 1.00 0.00 C ATOM 0 H ALA A 74 3.827 4.449 9.816 1.00 0.00 H new ATOM 0 HA ALA A 74 2.665 2.487 11.371 1.00 0.00 H new ATOM 0 HB1 ALA A 74 0.561 3.254 10.381 1.00 0.00 H new ATOM 0 HB2 ALA A 74 1.633 4.624 10.758 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.461 4.066 9.077 1.00 0.00 H new ATOM 1128 N MET A 75 2.607 1.688 8.175 1.00 0.00 N ATOM 1129 CA MET A 75 2.487 0.567 7.258 1.00 0.00 C ATOM 1130 C MET A 75 3.483 -0.539 7.610 1.00 0.00 C ATOM 1131 O MET A 75 3.096 -1.691 7.797 1.00 0.00 O ATOM 1132 CB MET A 75 2.741 1.048 5.828 1.00 0.00 C ATOM 1133 CG MET A 75 1.429 1.404 5.127 1.00 0.00 C ATOM 1134 SD MET A 75 1.269 0.465 3.617 1.00 0.00 S ATOM 1135 CE MET A 75 -0.409 -0.116 3.789 1.00 0.00 C ATOM 0 H MET A 75 2.762 2.591 7.727 1.00 0.00 H new ATOM 0 HA MET A 75 1.479 0.161 7.340 1.00 0.00 H new ATOM 0 HB2 MET A 75 3.396 1.919 5.845 1.00 0.00 H new ATOM 0 HB3 MET A 75 3.258 0.271 5.266 1.00 0.00 H new ATOM 0 HG2 MET A 75 0.587 1.195 5.786 1.00 0.00 H new ATOM 0 HG3 MET A 75 1.403 2.471 4.906 1.00 0.00 H new ATOM 0 HE1 MET A 75 -0.674 -0.724 2.924 1.00 0.00 H new ATOM 0 HE2 MET A 75 -0.495 -0.716 4.695 1.00 0.00 H new ATOM 0 HE3 MET A 75 -1.085 0.737 3.853 1.00 0.00 H new ATOM 1145 N THR A 76 4.747 -0.150 7.689 1.00 0.00 N ATOM 1146 CA THR A 76 5.802 -1.094 8.015 1.00 0.00 C ATOM 1147 C THR A 76 5.351 -2.032 9.137 1.00 0.00 C ATOM 1148 O THR A 76 5.448 -3.251 9.008 1.00 0.00 O ATOM 1149 CB THR A 76 7.061 -0.296 8.359 1.00 0.00 C ATOM 1150 OG1 THR A 76 7.549 0.145 7.095 1.00 0.00 O ATOM 1151 CG2 THR A 76 8.184 -1.181 8.904 1.00 0.00 C ATOM 0 H THR A 76 5.064 0.807 7.533 1.00 0.00 H new ATOM 0 HA THR A 76 6.031 -1.740 7.167 1.00 0.00 H new ATOM 0 HB THR A 76 6.815 0.472 9.093 1.00 0.00 H new ATOM 0 HG1 THR A 76 7.081 0.964 6.831 1.00 0.00 H new ATOM 0 HG21 THR A 76 9.054 -0.565 9.132 1.00 0.00 H new ATOM 0 HG22 THR A 76 7.845 -1.681 9.811 1.00 0.00 H new ATOM 0 HG23 THR A 76 8.454 -1.928 8.157 1.00 0.00 H new ATOM 1159 N VAL A 77 4.866 -1.426 10.211 1.00 0.00 N ATOM 1160 CA VAL A 77 4.400 -2.191 11.355 1.00 0.00 C ATOM 1161 C VAL A 77 3.275 -3.129 10.911 1.00 0.00 C ATOM 1162 O VAL A 77 3.307 -4.324 11.203 1.00 0.00 O ATOM 1163 CB VAL A 77 3.979 -1.245 12.481 1.00 0.00 C ATOM 1164 CG1 VAL A 77 3.285 -2.011 13.610 1.00 0.00 C ATOM 1165 CG2 VAL A 77 5.178 -0.456 13.010 1.00 0.00 C ATOM 0 H VAL A 77 4.786 -0.414 10.313 1.00 0.00 H new ATOM 0 HA VAL A 77 5.203 -2.811 11.753 1.00 0.00 H new ATOM 0 HB VAL A 77 3.263 -0.532 12.071 1.00 0.00 H new ATOM 0 HG11 VAL A 77 2.996 -1.315 14.398 1.00 0.00 H new ATOM 0 HG12 VAL A 77 2.396 -2.507 13.220 1.00 0.00 H new ATOM 0 HG13 VAL A 77 3.968 -2.757 14.017 1.00 0.00 H new ATOM 0 HG21 VAL A 77 4.852 0.209 13.810 1.00 0.00 H new ATOM 0 HG22 VAL A 77 5.927 -1.148 13.396 1.00 0.00 H new ATOM 0 HG23 VAL A 77 5.611 0.133 12.202 1.00 0.00 H new ATOM 1175 N GLY A 78 2.309 -2.553 10.212 1.00 0.00 N ATOM 1176 CA GLY A 78 1.177 -3.323 9.725 1.00 0.00 C ATOM 1177 C GLY A 78 1.644 -4.570 8.972 1.00 0.00 C ATOM 1178 O GLY A 78 1.139 -5.667 9.207 1.00 0.00 O ATOM 0 H GLY A 78 2.286 -1.562 9.971 1.00 0.00 H new ATOM 0 HA2 GLY A 78 0.544 -3.616 10.563 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.568 -2.704 9.067 1.00 0.00 H new ATOM 1182 N MET A 79 2.605 -4.361 8.084 1.00 0.00 N ATOM 1183 CA MET A 79 3.147 -5.455 7.296 1.00 0.00 C ATOM 1184 C MET A 79 3.857 -6.474 8.189 1.00 0.00 C ATOM 1185 O MET A 79 3.613 -7.675 8.083 1.00 0.00 O ATOM 1186 CB MET A 79 4.134 -4.903 6.266 1.00 0.00 C ATOM 1187 CG MET A 79 4.596 -6.001 5.306 1.00 0.00 C ATOM 1188 SD MET A 79 3.263 -6.454 4.210 1.00 0.00 S ATOM 1189 CE MET A 79 2.879 -8.078 4.843 1.00 0.00 C ATOM 0 H MET A 79 3.022 -3.450 7.893 1.00 0.00 H new ATOM 0 HA MET A 79 2.322 -5.956 6.789 1.00 0.00 H new ATOM 0 HB2 MET A 79 3.664 -4.097 5.703 1.00 0.00 H new ATOM 0 HB3 MET A 79 4.997 -4.475 6.777 1.00 0.00 H new ATOM 0 HG2 MET A 79 5.451 -5.653 4.727 1.00 0.00 H new ATOM 0 HG3 MET A 79 4.926 -6.873 5.870 1.00 0.00 H new ATOM 0 HE1 MET A 79 2.232 -8.600 4.138 1.00 0.00 H new ATOM 0 HE2 MET A 79 3.801 -8.644 4.976 1.00 0.00 H new ATOM 0 HE3 MET A 79 2.370 -7.984 5.802 1.00 0.00 H new ATOM 1199 N GLY A 80 4.723 -5.958 9.049 1.00 0.00 N ATOM 1200 CA GLY A 80 5.471 -6.809 9.960 1.00 0.00 C ATOM 1201 C GLY A 80 4.541 -7.777 10.694 1.00 0.00 C ATOM 1202 O GLY A 80 4.883 -8.941 10.893 1.00 0.00 O ATOM 0 H GLY A 80 4.924 -4.962 9.134 1.00 0.00 H new ATOM 0 HA2 GLY A 80 6.222 -7.371 9.405 1.00 0.00 H new ATOM 0 HA3 GLY A 80 6.005 -6.193 10.683 1.00 0.00 H new ATOM 1206 N TYR A 81 3.382 -7.260 11.076 1.00 0.00 N ATOM 1207 CA TYR A 81 2.401 -8.064 11.784 1.00 0.00 C ATOM 1208 C TYR A 81 1.480 -8.794 10.803 1.00 0.00 C ATOM 1209 O TYR A 81 0.827 -9.770 11.169 1.00 0.00 O ATOM 1210 CB TYR A 81 1.568 -7.082 12.611 1.00 0.00 C ATOM 1211 CG TYR A 81 1.903 -7.087 14.104 1.00 0.00 C ATOM 1212 CD1 TYR A 81 1.498 -8.140 14.898 1.00 0.00 C ATOM 1213 CD2 TYR A 81 2.610 -6.038 14.656 1.00 0.00 C ATOM 1214 CE1 TYR A 81 1.813 -8.145 16.304 1.00 0.00 C ATOM 1215 CE2 TYR A 81 2.925 -6.043 16.061 1.00 0.00 C ATOM 1216 CZ TYR A 81 2.510 -7.096 16.816 1.00 0.00 C ATOM 1217 OH TYR A 81 2.808 -7.100 18.143 1.00 0.00 O ATOM 0 H TYR A 81 3.101 -6.294 10.908 1.00 0.00 H new ATOM 0 HA TYR A 81 2.894 -8.816 12.400 1.00 0.00 H new ATOM 0 HB2 TYR A 81 1.716 -6.076 12.219 1.00 0.00 H new ATOM 0 HB3 TYR A 81 0.512 -7.321 12.485 1.00 0.00 H new ATOM 0 HD1 TYR A 81 0.945 -8.961 14.466 1.00 0.00 H new ATOM 0 HD2 TYR A 81 2.927 -5.214 14.034 1.00 0.00 H new ATOM 0 HE1 TYR A 81 1.503 -8.963 16.937 1.00 0.00 H new ATOM 0 HE2 TYR A 81 3.478 -5.229 16.506 1.00 0.00 H new ATOM 0 HH TYR A 81 3.310 -6.289 18.368 1.00 0.00 H new