USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=4 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= -2.91! C(o=-2.9!,f=-3.1!) USER MOD Single : A 75 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 422 N PHE A 29 8.407 -8.466 -1.198 1.00 0.00 N ATOM 423 CA PHE A 29 8.315 -7.067 -0.818 1.00 0.00 C ATOM 424 C PHE A 29 9.095 -6.181 -1.792 1.00 0.00 C ATOM 425 O PHE A 29 8.904 -4.967 -1.822 1.00 0.00 O ATOM 426 CB PHE A 29 8.934 -6.941 0.576 1.00 0.00 C ATOM 427 CG PHE A 29 8.004 -7.371 1.711 1.00 0.00 C ATOM 428 CD1 PHE A 29 7.348 -8.560 1.640 1.00 0.00 C ATOM 429 CD2 PHE A 29 7.833 -6.564 2.793 1.00 0.00 C ATOM 430 CE1 PHE A 29 6.484 -8.959 2.694 1.00 0.00 C ATOM 431 CE2 PHE A 29 6.969 -6.963 3.847 1.00 0.00 C ATOM 432 CZ PHE A 29 6.313 -8.152 3.775 1.00 0.00 C ATOM 0 HA PHE A 29 7.274 -6.745 -0.832 1.00 0.00 H new ATOM 0 HB2 PHE A 29 9.841 -7.544 0.615 1.00 0.00 H new ATOM 0 HB3 PHE A 29 9.233 -5.905 0.737 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.484 -9.201 0.782 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.354 -5.620 2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.963 -9.903 2.637 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.833 -6.322 4.706 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.656 -8.455 4.577 1.00 0.00 H new ATOM 442 N VAL A 30 9.958 -6.824 -2.564 1.00 0.00 N ATOM 443 CA VAL A 30 10.768 -6.110 -3.537 1.00 0.00 C ATOM 444 C VAL A 30 9.874 -5.169 -4.346 1.00 0.00 C ATOM 445 O VAL A 30 10.164 -3.979 -4.463 1.00 0.00 O ATOM 446 CB VAL A 30 11.535 -7.105 -4.411 1.00 0.00 C ATOM 447 CG1 VAL A 30 11.489 -6.691 -5.883 1.00 0.00 C ATOM 448 CG2 VAL A 30 12.979 -7.259 -3.929 1.00 0.00 C ATOM 0 H VAL A 30 10.114 -7.832 -2.536 1.00 0.00 H new ATOM 0 HA VAL A 30 11.516 -5.496 -3.035 1.00 0.00 H new ATOM 0 HB VAL A 30 11.047 -8.075 -4.321 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.042 -7.415 -6.482 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.453 -6.657 -6.219 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.940 -5.705 -5.998 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.502 -7.972 -4.567 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.483 -6.293 -3.975 1.00 0.00 H new ATOM 0 HG23 VAL A 30 12.983 -7.622 -2.901 1.00 0.00 H new ATOM 458 N PRO A 31 8.777 -5.752 -4.899 1.00 0.00 N ATOM 459 CA PRO A 31 7.838 -4.979 -5.694 1.00 0.00 C ATOM 460 C PRO A 31 6.963 -4.096 -4.803 1.00 0.00 C ATOM 461 O PRO A 31 6.370 -3.126 -5.274 1.00 0.00 O ATOM 462 CB PRO A 31 7.041 -6.010 -6.475 1.00 0.00 C ATOM 463 CG PRO A 31 7.241 -7.330 -5.748 1.00 0.00 C ATOM 464 CD PRO A 31 8.402 -7.159 -4.782 1.00 0.00 C ATOM 0 HA PRO A 31 8.333 -4.283 -6.371 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.985 -5.741 -6.513 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.390 -6.075 -7.505 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.335 -7.611 -5.210 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.450 -8.129 -6.459 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.108 -7.407 -3.762 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.234 -7.814 -5.043 1.00 0.00 H new ATOM 472 N VAL A 32 6.908 -4.463 -3.531 1.00 0.00 N ATOM 473 CA VAL A 32 6.115 -3.716 -2.570 1.00 0.00 C ATOM 474 C VAL A 32 6.803 -2.382 -2.273 1.00 0.00 C ATOM 475 O VAL A 32 6.141 -1.355 -2.137 1.00 0.00 O ATOM 476 CB VAL A 32 5.882 -4.560 -1.315 1.00 0.00 C ATOM 477 CG1 VAL A 32 5.143 -3.756 -0.243 1.00 0.00 C ATOM 478 CG2 VAL A 32 5.126 -5.847 -1.653 1.00 0.00 C ATOM 0 H VAL A 32 7.400 -5.268 -3.144 1.00 0.00 H new ATOM 0 HA VAL A 32 5.131 -3.490 -2.981 1.00 0.00 H new ATOM 0 HB VAL A 32 6.856 -4.839 -0.913 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.990 -4.379 0.638 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.735 -2.882 0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.177 -3.434 -0.631 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.973 -6.429 -0.744 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.159 -5.597 -2.090 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.706 -6.433 -2.366 1.00 0.00 H new ATOM 488 N GLY A 33 8.124 -2.442 -2.183 1.00 0.00 N ATOM 489 CA GLY A 33 8.909 -1.251 -1.905 1.00 0.00 C ATOM 490 C GLY A 33 9.055 -0.386 -3.158 1.00 0.00 C ATOM 491 O GLY A 33 8.758 0.808 -3.131 1.00 0.00 O ATOM 0 H GLY A 33 8.670 -3.296 -2.298 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.432 -0.673 -1.113 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.895 -1.538 -1.540 1.00 0.00 H new ATOM 495 N ILE A 34 9.512 -1.021 -4.227 1.00 0.00 N ATOM 496 CA ILE A 34 9.701 -0.324 -5.488 1.00 0.00 C ATOM 497 C ILE A 34 8.371 0.289 -5.931 1.00 0.00 C ATOM 498 O ILE A 34 8.278 1.498 -6.133 1.00 0.00 O ATOM 499 CB ILE A 34 10.325 -1.257 -6.528 1.00 0.00 C ATOM 500 CG1 ILE A 34 11.746 -1.655 -6.124 1.00 0.00 C ATOM 501 CG2 ILE A 34 10.279 -0.632 -7.923 1.00 0.00 C ATOM 502 CD1 ILE A 34 12.683 -0.446 -6.152 1.00 0.00 C ATOM 0 H ILE A 34 9.757 -2.011 -4.246 1.00 0.00 H new ATOM 0 HA ILE A 34 10.407 0.498 -5.367 1.00 0.00 H new ATOM 0 HB ILE A 34 9.733 -2.171 -6.566 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.736 -2.088 -5.124 1.00 0.00 H new ATOM 0 HG13 ILE A 34 12.118 -2.424 -6.801 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.729 -1.316 -8.643 1.00 0.00 H new ATOM 0 HG22 ILE A 34 9.243 -0.441 -8.202 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.833 0.307 -7.919 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.686 -0.757 -5.861 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.710 -0.030 -7.159 1.00 0.00 H new ATOM 0 HD13 ILE A 34 12.321 0.311 -5.456 1.00 0.00 H new ATOM 514 N ALA A 35 7.375 -0.574 -6.069 1.00 0.00 N ATOM 515 CA ALA A 35 6.055 -0.133 -6.485 1.00 0.00 C ATOM 516 C ALA A 35 5.474 0.799 -5.419 1.00 0.00 C ATOM 517 O ALA A 35 5.101 1.932 -5.718 1.00 0.00 O ATOM 518 CB ALA A 35 5.166 -1.352 -6.740 1.00 0.00 C ATOM 0 H ALA A 35 7.456 -1.577 -5.900 1.00 0.00 H new ATOM 0 HA ALA A 35 6.114 0.428 -7.417 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.175 -1.021 -7.052 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.607 -1.966 -7.525 1.00 0.00 H new ATOM 0 HB3 ALA A 35 5.081 -1.938 -5.825 1.00 0.00 H new ATOM 524 N GLY A 36 5.417 0.287 -4.199 1.00 0.00 N ATOM 525 CA GLY A 36 4.888 1.059 -3.087 1.00 0.00 C ATOM 526 C GLY A 36 5.297 2.529 -3.198 1.00 0.00 C ATOM 527 O GLY A 36 4.473 3.422 -3.007 1.00 0.00 O ATOM 0 H GLY A 36 5.728 -0.653 -3.955 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.801 0.980 -3.069 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.253 0.646 -2.147 1.00 0.00 H new ATOM 531 N PHE A 37 6.569 2.735 -3.506 1.00 0.00 N ATOM 532 CA PHE A 37 7.097 4.082 -3.644 1.00 0.00 C ATOM 533 C PHE A 37 6.541 4.763 -4.896 1.00 0.00 C ATOM 534 O PHE A 37 5.919 5.820 -4.808 1.00 0.00 O ATOM 535 CB PHE A 37 8.616 3.955 -3.778 1.00 0.00 C ATOM 536 CG PHE A 37 9.399 5.029 -3.019 1.00 0.00 C ATOM 537 CD1 PHE A 37 9.437 5.009 -1.660 1.00 0.00 C ATOM 538 CD2 PHE A 37 10.057 6.002 -3.704 1.00 0.00 C ATOM 539 CE1 PHE A 37 10.164 6.005 -0.956 1.00 0.00 C ATOM 540 CE2 PHE A 37 10.784 6.998 -3.000 1.00 0.00 C ATOM 541 CZ PHE A 37 10.823 6.978 -1.641 1.00 0.00 C ATOM 0 H PHE A 37 7.250 1.992 -3.664 1.00 0.00 H new ATOM 0 HA PHE A 37 6.814 4.683 -2.780 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.922 2.973 -3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 37 8.883 4.003 -4.834 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.914 4.236 -1.116 1.00 0.00 H new ATOM 0 HD2 PHE A 37 10.027 6.017 -4.783 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.194 5.990 0.123 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.306 7.771 -3.544 1.00 0.00 H new ATOM 0 HZ PHE A 37 11.377 7.735 -1.105 1.00 0.00 H new ATOM 551 N ALA A 38 6.786 4.129 -6.034 1.00 0.00 N ATOM 552 CA ALA A 38 6.318 4.660 -7.302 1.00 0.00 C ATOM 553 C ALA A 38 4.876 5.147 -7.146 1.00 0.00 C ATOM 554 O ALA A 38 4.569 6.297 -7.455 1.00 0.00 O ATOM 555 CB ALA A 38 6.458 3.590 -8.387 1.00 0.00 C ATOM 0 H ALA A 38 7.303 3.252 -6.103 1.00 0.00 H new ATOM 0 HA ALA A 38 6.923 5.514 -7.606 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.107 3.989 -9.339 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.505 3.300 -8.479 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.862 2.718 -8.117 1.00 0.00 H new ATOM 561 N ALA A 39 4.031 4.248 -6.665 1.00 0.00 N ATOM 562 CA ALA A 39 2.628 4.571 -6.464 1.00 0.00 C ATOM 563 C ALA A 39 2.511 5.681 -5.417 1.00 0.00 C ATOM 564 O ALA A 39 1.974 6.751 -5.700 1.00 0.00 O ATOM 565 CB ALA A 39 1.865 3.307 -6.062 1.00 0.00 C ATOM 0 H ALA A 39 4.290 3.295 -6.408 1.00 0.00 H new ATOM 0 HA ALA A 39 2.182 4.940 -7.388 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.813 3.549 -5.911 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.956 2.561 -6.851 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.282 2.909 -5.137 1.00 0.00 H new ATOM 571 N ILE A 40 3.021 5.387 -4.230 1.00 0.00 N ATOM 572 CA ILE A 40 2.980 6.347 -3.140 1.00 0.00 C ATOM 573 C ILE A 40 3.227 7.752 -3.693 1.00 0.00 C ATOM 574 O ILE A 40 2.621 8.719 -3.235 1.00 0.00 O ATOM 575 CB ILE A 40 3.956 5.942 -2.033 1.00 0.00 C ATOM 576 CG1 ILE A 40 3.356 4.849 -1.147 1.00 0.00 C ATOM 577 CG2 ILE A 40 4.398 7.160 -1.220 1.00 0.00 C ATOM 578 CD1 ILE A 40 4.448 4.112 -0.369 1.00 0.00 C ATOM 0 H ILE A 40 3.465 4.498 -3.999 1.00 0.00 H new ATOM 0 HA ILE A 40 1.993 6.355 -2.677 1.00 0.00 H new ATOM 0 HB ILE A 40 4.848 5.525 -2.500 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.644 5.291 -0.450 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.802 4.140 -1.763 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.091 6.845 -0.440 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.892 7.876 -1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.526 7.628 -0.763 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.994 3.340 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.145 3.651 -1.069 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.984 4.819 0.264 1.00 0.00 H new ATOM 590 N VAL A 41 4.118 7.820 -4.672 1.00 0.00 N ATOM 591 CA VAL A 41 4.452 9.090 -5.292 1.00 0.00 C ATOM 592 C VAL A 41 3.263 9.575 -6.124 1.00 0.00 C ATOM 593 O VAL A 41 2.733 10.659 -5.883 1.00 0.00 O ATOM 594 CB VAL A 41 5.737 8.951 -6.111 1.00 0.00 C ATOM 595 CG1 VAL A 41 5.986 10.200 -6.958 1.00 0.00 C ATOM 596 CG2 VAL A 41 6.934 8.653 -5.207 1.00 0.00 C ATOM 0 H VAL A 41 4.618 7.016 -5.051 1.00 0.00 H new ATOM 0 HA VAL A 41 4.647 9.846 -4.532 1.00 0.00 H new ATOM 0 HB VAL A 41 5.612 8.107 -6.789 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.905 10.074 -7.530 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.150 10.348 -7.642 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.080 11.069 -6.306 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.834 8.559 -5.814 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.062 9.466 -4.492 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.760 7.721 -4.669 1.00 0.00 H new ATOM 606 N ALA A 42 2.879 8.749 -7.086 1.00 0.00 N ATOM 607 CA ALA A 42 1.762 9.081 -7.955 1.00 0.00 C ATOM 608 C ALA A 42 0.565 9.505 -7.100 1.00 0.00 C ATOM 609 O ALA A 42 0.080 10.629 -7.221 1.00 0.00 O ATOM 610 CB ALA A 42 1.441 7.884 -8.853 1.00 0.00 C ATOM 0 H ALA A 42 3.321 7.851 -7.283 1.00 0.00 H new ATOM 0 HA ALA A 42 2.017 9.918 -8.605 1.00 0.00 H new ATOM 0 HB1 ALA A 42 0.603 8.132 -9.505 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.313 7.640 -9.460 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.178 7.026 -8.235 1.00 0.00 H new ATOM 616 N TYR A 43 0.125 8.584 -6.257 1.00 0.00 N ATOM 617 CA TYR A 43 -1.006 8.848 -5.383 1.00 0.00 C ATOM 618 C TYR A 43 -0.755 10.089 -4.523 1.00 0.00 C ATOM 619 O TYR A 43 -1.506 11.060 -4.595 1.00 0.00 O ATOM 620 CB TYR A 43 -1.129 7.626 -4.470 1.00 0.00 C ATOM 621 CG TYR A 43 -2.208 6.632 -4.904 1.00 0.00 C ATOM 622 CD1 TYR A 43 -1.912 5.653 -5.830 1.00 0.00 C ATOM 623 CD2 TYR A 43 -3.477 6.715 -4.369 1.00 0.00 C ATOM 624 CE1 TYR A 43 -2.927 4.717 -6.238 1.00 0.00 C ATOM 625 CE2 TYR A 43 -4.493 5.779 -4.777 1.00 0.00 C ATOM 626 CZ TYR A 43 -4.168 4.826 -5.691 1.00 0.00 C ATOM 627 OH TYR A 43 -5.127 3.943 -6.077 1.00 0.00 O ATOM 0 H TYR A 43 0.531 7.653 -6.160 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.909 9.025 -5.967 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.168 7.112 -4.436 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.346 7.963 -3.456 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -0.919 5.589 -6.249 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.709 7.482 -3.644 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.708 3.946 -6.962 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -5.490 5.833 -4.366 1.00 0.00 H new ATOM 0 HH TYR A 43 -5.962 4.140 -5.604 1.00 0.00 H new ATOM 637 N GLY A 44 0.303 10.015 -3.729 1.00 0.00 N ATOM 638 CA GLY A 44 0.662 11.120 -2.856 1.00 0.00 C ATOM 639 C GLY A 44 0.395 12.465 -3.535 1.00 0.00 C ATOM 640 O GLY A 44 -0.338 13.298 -3.004 1.00 0.00 O ATOM 0 H GLY A 44 0.923 9.207 -3.672 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.091 11.057 -1.930 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.716 11.048 -2.586 1.00 0.00 H new ATOM 644 N LEU A 45 1.004 12.634 -4.700 1.00 0.00 N ATOM 645 CA LEU A 45 0.841 13.864 -5.457 1.00 0.00 C ATOM 646 C LEU A 45 -0.645 14.088 -5.744 1.00 0.00 C ATOM 647 O LEU A 45 -1.150 15.199 -5.593 1.00 0.00 O ATOM 648 CB LEU A 45 1.713 13.838 -6.714 1.00 0.00 C ATOM 649 CG LEU A 45 3.137 14.374 -6.554 1.00 0.00 C ATOM 650 CD1 LEU A 45 3.127 15.870 -6.236 1.00 0.00 C ATOM 651 CD2 LEU A 45 3.910 13.571 -5.506 1.00 0.00 C ATOM 0 H LEU A 45 1.610 11.940 -5.138 1.00 0.00 H new ATOM 0 HA LEU A 45 1.186 14.719 -4.875 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.771 12.810 -7.071 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.213 14.417 -7.491 1.00 0.00 H new ATOM 0 HG LEU A 45 3.657 14.250 -7.504 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.152 16.226 -6.127 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.639 16.411 -7.047 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.583 16.041 -5.307 1.00 0.00 H new ATOM 0 HD21 LEU A 45 4.919 13.972 -5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.400 13.641 -4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.962 12.527 -5.814 1.00 0.00 H new ATOM 663 N TYR A 46 -1.304 13.014 -6.154 1.00 0.00 N ATOM 664 CA TYR A 46 -2.723 13.079 -6.463 1.00 0.00 C ATOM 665 C TYR A 46 -3.539 13.438 -5.220 1.00 0.00 C ATOM 666 O TYR A 46 -4.224 14.459 -5.197 1.00 0.00 O ATOM 667 CB TYR A 46 -3.117 11.677 -6.930 1.00 0.00 C ATOM 668 CG TYR A 46 -4.219 11.662 -7.992 1.00 0.00 C ATOM 669 CD1 TYR A 46 -3.890 11.730 -9.330 1.00 0.00 C ATOM 670 CD2 TYR A 46 -5.543 11.579 -7.610 1.00 0.00 C ATOM 671 CE1 TYR A 46 -4.927 11.716 -10.329 1.00 0.00 C ATOM 672 CE2 TYR A 46 -6.581 11.565 -8.609 1.00 0.00 C ATOM 673 CZ TYR A 46 -6.221 11.634 -9.919 1.00 0.00 C ATOM 674 OH TYR A 46 -7.201 11.621 -10.862 1.00 0.00 O ATOM 0 H TYR A 46 -0.882 12.094 -6.279 1.00 0.00 H new ATOM 0 HA TYR A 46 -2.917 13.841 -7.218 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.235 11.177 -7.329 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.449 11.098 -6.068 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -2.854 11.794 -9.628 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -5.801 11.525 -6.563 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -4.683 11.769 -11.380 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -7.621 11.501 -8.324 1.00 0.00 H new ATOM 0 HH TYR A 46 -8.075 11.558 -10.424 1.00 0.00 H new ATOM 684 N LYS A 47 -3.439 12.579 -4.217 1.00 0.00 N ATOM 685 CA LYS A 47 -4.160 12.792 -2.973 1.00 0.00 C ATOM 686 C LYS A 47 -3.910 14.220 -2.483 1.00 0.00 C ATOM 687 O LYS A 47 -4.833 14.895 -2.031 1.00 0.00 O ATOM 688 CB LYS A 47 -3.791 11.717 -1.949 1.00 0.00 C ATOM 689 CG LYS A 47 -4.944 11.472 -0.973 1.00 0.00 C ATOM 690 CD LYS A 47 -4.701 10.209 -0.144 1.00 0.00 C ATOM 691 CE LYS A 47 -5.228 10.379 1.282 1.00 0.00 C ATOM 692 NZ LYS A 47 -4.611 9.383 2.185 1.00 0.00 N ATOM 0 H LYS A 47 -2.869 11.733 -4.240 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.234 12.692 -3.132 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.542 10.789 -2.464 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.902 12.024 -1.398 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.053 12.331 -0.311 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.879 11.375 -1.525 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.192 9.359 -0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.634 9.987 -0.117 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.011 11.386 1.639 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.312 10.265 1.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.980 9.513 3.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.840 8.424 1.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.579 9.511 2.189 1.00 0.00 H new ATOM 706 N LEU A 48 -2.657 14.637 -2.589 1.00 0.00 N ATOM 707 CA LEU A 48 -2.274 15.972 -2.162 1.00 0.00 C ATOM 708 C LEU A 48 -3.362 16.966 -2.572 1.00 0.00 C ATOM 709 O LEU A 48 -4.164 17.392 -1.743 1.00 0.00 O ATOM 710 CB LEU A 48 -0.884 16.327 -2.695 1.00 0.00 C ATOM 711 CG LEU A 48 -0.194 17.518 -2.027 1.00 0.00 C ATOM 712 CD1 LEU A 48 1.326 17.346 -2.035 1.00 0.00 C ATOM 713 CD2 LEU A 48 -0.625 18.836 -2.674 1.00 0.00 C ATOM 0 H LEU A 48 -1.894 14.074 -2.964 1.00 0.00 H new ATOM 0 HA LEU A 48 -2.195 16.016 -1.076 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -0.241 15.453 -2.588 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.967 16.532 -3.762 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.509 17.554 -0.984 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.792 18.206 -1.554 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.592 16.439 -1.493 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.678 17.270 -3.064 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.120 19.666 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.359 18.826 -3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.704 18.956 -2.572 1.00 0.00 H new ATOM 999 N VAL A 65 6.844 14.613 1.787 1.00 0.00 N ATOM 1000 CA VAL A 65 7.889 13.648 2.084 1.00 0.00 C ATOM 1001 C VAL A 65 7.750 13.182 3.535 1.00 0.00 C ATOM 1002 O VAL A 65 7.716 11.982 3.805 1.00 0.00 O ATOM 1003 CB VAL A 65 9.261 14.252 1.779 1.00 0.00 C ATOM 1004 CG1 VAL A 65 10.383 13.285 2.163 1.00 0.00 C ATOM 1005 CG2 VAL A 65 9.367 14.657 0.307 1.00 0.00 C ATOM 0 HA VAL A 65 7.788 12.768 1.449 1.00 0.00 H new ATOM 0 HB VAL A 65 9.372 15.152 2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 65 11.348 13.739 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 65 10.326 13.067 3.229 1.00 0.00 H new ATOM 0 HG13 VAL A 65 10.275 12.359 1.597 1.00 0.00 H new ATOM 0 HG21 VAL A 65 10.352 15.083 0.117 1.00 0.00 H new ATOM 0 HG22 VAL A 65 9.224 13.779 -0.323 1.00 0.00 H new ATOM 0 HG23 VAL A 65 8.601 15.397 0.077 1.00 0.00 H new ATOM 1015 N ALA A 66 7.674 14.155 4.430 1.00 0.00 N ATOM 1016 CA ALA A 66 7.539 13.860 5.847 1.00 0.00 C ATOM 1017 C ALA A 66 6.403 12.856 6.048 1.00 0.00 C ATOM 1018 O ALA A 66 6.622 11.761 6.565 1.00 0.00 O ATOM 1019 CB ALA A 66 7.312 15.161 6.620 1.00 0.00 C ATOM 0 H ALA A 66 7.703 15.149 4.202 1.00 0.00 H new ATOM 0 HA ALA A 66 8.452 13.407 6.234 1.00 0.00 H new ATOM 0 HB1 ALA A 66 7.211 14.940 7.683 1.00 0.00 H new ATOM 0 HB2 ALA A 66 8.161 15.828 6.467 1.00 0.00 H new ATOM 0 HB3 ALA A 66 6.403 15.643 6.261 1.00 0.00 H new ATOM 1025 N ALA A 67 5.214 13.265 5.630 1.00 0.00 N ATOM 1026 CA ALA A 67 4.043 12.414 5.759 1.00 0.00 C ATOM 1027 C ALA A 67 4.342 11.046 5.143 1.00 0.00 C ATOM 1028 O ALA A 67 3.773 10.037 5.557 1.00 0.00 O ATOM 1029 CB ALA A 67 2.841 13.098 5.104 1.00 0.00 C ATOM 0 H ALA A 67 5.036 14.174 5.202 1.00 0.00 H new ATOM 0 HA ALA A 67 3.797 12.256 6.809 1.00 0.00 H new ATOM 0 HB1 ALA A 67 1.962 12.460 5.200 1.00 0.00 H new ATOM 0 HB2 ALA A 67 2.653 14.052 5.596 1.00 0.00 H new ATOM 0 HB3 ALA A 67 3.051 13.270 4.048 1.00 0.00 H new ATOM 1035 N GLN A 68 5.233 11.055 4.163 1.00 0.00 N ATOM 1036 CA GLN A 68 5.614 9.828 3.486 1.00 0.00 C ATOM 1037 C GLN A 68 6.436 8.938 4.421 1.00 0.00 C ATOM 1038 O GLN A 68 6.260 7.721 4.440 1.00 0.00 O ATOM 1039 CB GLN A 68 6.384 10.128 2.198 1.00 0.00 C ATOM 1040 CG GLN A 68 6.247 8.979 1.197 1.00 0.00 C ATOM 1041 CD GLN A 68 7.487 8.083 1.217 1.00 0.00 C ATOM 1042 OE1 GLN A 68 8.424 8.293 1.970 1.00 0.00 O ATOM 1043 NE2 GLN A 68 7.439 7.074 0.352 1.00 0.00 N ATOM 0 H GLN A 68 5.702 11.894 3.821 1.00 0.00 H new ATOM 0 HA GLN A 68 4.706 9.292 3.211 1.00 0.00 H new ATOM 0 HB2 GLN A 68 6.010 11.050 1.753 1.00 0.00 H new ATOM 0 HB3 GLN A 68 7.437 10.290 2.429 1.00 0.00 H new ATOM 0 HG2 GLN A 68 5.363 8.388 1.436 1.00 0.00 H new ATOM 0 HG3 GLN A 68 6.101 9.381 0.194 1.00 0.00 H new ATOM 0 HE21 GLN A 68 6.624 6.956 -0.249 1.00 0.00 H new ATOM 0 HE22 GLN A 68 8.218 6.418 0.290 1.00 0.00 H new ATOM 1052 N GLY A 69 7.316 9.581 5.175 1.00 0.00 N ATOM 1053 CA GLY A 69 8.165 8.864 6.111 1.00 0.00 C ATOM 1054 C GLY A 69 7.337 8.236 7.233 1.00 0.00 C ATOM 1055 O GLY A 69 7.447 7.040 7.496 1.00 0.00 O ATOM 0 H GLY A 69 7.459 10.591 5.157 1.00 0.00 H new ATOM 0 HA2 GLY A 69 8.718 8.087 5.584 1.00 0.00 H new ATOM 0 HA3 GLY A 69 8.901 9.546 6.536 1.00 0.00 H new ATOM 1059 N PHE A 70 6.525 9.072 7.865 1.00 0.00 N ATOM 1060 CA PHE A 70 5.679 8.614 8.953 1.00 0.00 C ATOM 1061 C PHE A 70 4.771 7.470 8.497 1.00 0.00 C ATOM 1062 O PHE A 70 4.758 6.402 9.107 1.00 0.00 O ATOM 1063 CB PHE A 70 4.810 9.801 9.374 1.00 0.00 C ATOM 1064 CG PHE A 70 4.384 9.770 10.843 1.00 0.00 C ATOM 1065 CD1 PHE A 70 5.256 10.155 11.813 1.00 0.00 C ATOM 1066 CD2 PHE A 70 3.132 9.357 11.180 1.00 0.00 C ATOM 1067 CE1 PHE A 70 4.860 10.126 13.177 1.00 0.00 C ATOM 1068 CE2 PHE A 70 2.736 9.328 12.543 1.00 0.00 C ATOM 1069 CZ PHE A 70 3.609 9.713 13.513 1.00 0.00 C ATOM 0 H PHE A 70 6.436 10.064 7.644 1.00 0.00 H new ATOM 0 HA PHE A 70 6.295 8.249 9.775 1.00 0.00 H new ATOM 0 HB2 PHE A 70 5.358 10.724 9.185 1.00 0.00 H new ATOM 0 HB3 PHE A 70 3.918 9.825 8.748 1.00 0.00 H new ATOM 0 HD1 PHE A 70 6.250 10.483 11.546 1.00 0.00 H new ATOM 0 HD2 PHE A 70 2.439 9.051 10.410 1.00 0.00 H new ATOM 0 HE1 PHE A 70 5.553 10.432 13.947 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.742 9.000 12.810 1.00 0.00 H new ATOM 0 HZ PHE A 70 3.308 9.691 14.550 1.00 0.00 H new ATOM 1079 N VAL A 71 4.033 7.732 7.428 1.00 0.00 N ATOM 1080 CA VAL A 71 3.125 6.738 6.883 1.00 0.00 C ATOM 1081 C VAL A 71 3.913 5.479 6.517 1.00 0.00 C ATOM 1082 O VAL A 71 3.587 4.384 6.971 1.00 0.00 O ATOM 1083 CB VAL A 71 2.354 7.326 5.700 1.00 0.00 C ATOM 1084 CG1 VAL A 71 1.602 6.233 4.937 1.00 0.00 C ATOM 1085 CG2 VAL A 71 1.399 8.429 6.161 1.00 0.00 C ATOM 0 H VAL A 71 4.046 8.619 6.925 1.00 0.00 H new ATOM 0 HA VAL A 71 2.382 6.451 7.627 1.00 0.00 H new ATOM 0 HB VAL A 71 3.078 7.773 5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 71 1.062 6.678 4.101 1.00 0.00 H new ATOM 0 HG12 VAL A 71 2.313 5.498 4.560 1.00 0.00 H new ATOM 0 HG13 VAL A 71 0.894 5.743 5.606 1.00 0.00 H new ATOM 0 HG21 VAL A 71 0.864 8.830 5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 71 0.684 8.017 6.873 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.968 9.227 6.638 1.00 0.00 H new ATOM 1095 N VAL A 72 4.936 5.678 5.698 1.00 0.00 N ATOM 1096 CA VAL A 72 5.774 4.572 5.266 1.00 0.00 C ATOM 1097 C VAL A 72 6.009 3.624 6.443 1.00 0.00 C ATOM 1098 O VAL A 72 5.752 2.426 6.341 1.00 0.00 O ATOM 1099 CB VAL A 72 7.074 5.106 4.660 1.00 0.00 C ATOM 1100 CG1 VAL A 72 8.199 4.078 4.783 1.00 0.00 C ATOM 1101 CG2 VAL A 72 6.868 5.523 3.202 1.00 0.00 C ATOM 0 H VAL A 72 5.203 6.588 5.323 1.00 0.00 H new ATOM 0 HA VAL A 72 5.276 4.000 4.483 1.00 0.00 H new ATOM 0 HB VAL A 72 7.368 5.992 5.223 1.00 0.00 H new ATOM 0 HG11 VAL A 72 9.111 4.483 4.345 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.371 3.851 5.835 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.917 3.166 4.257 1.00 0.00 H new ATOM 0 HG21 VAL A 72 7.807 5.899 2.795 1.00 0.00 H new ATOM 0 HG22 VAL A 72 6.539 4.662 2.620 1.00 0.00 H new ATOM 0 HG23 VAL A 72 6.111 6.306 3.151 1.00 0.00 H new ATOM 1111 N GLY A 73 6.495 4.197 7.535 1.00 0.00 N ATOM 1112 CA GLY A 73 6.768 3.419 8.731 1.00 0.00 C ATOM 1113 C GLY A 73 5.517 2.668 9.193 1.00 0.00 C ATOM 1114 O GLY A 73 5.561 1.458 9.411 1.00 0.00 O ATOM 0 H GLY A 73 6.707 5.192 7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 73 7.570 2.709 8.532 1.00 0.00 H new ATOM 0 HA3 GLY A 73 7.116 4.078 9.527 1.00 0.00 H new ATOM 1118 N ALA A 74 4.432 3.416 9.328 1.00 0.00 N ATOM 1119 CA ALA A 74 3.172 2.836 9.760 1.00 0.00 C ATOM 1120 C ALA A 74 2.840 1.633 8.876 1.00 0.00 C ATOM 1121 O ALA A 74 2.712 0.513 9.368 1.00 0.00 O ATOM 1122 CB ALA A 74 2.079 3.906 9.724 1.00 0.00 C ATOM 0 H ALA A 74 4.399 4.419 9.146 1.00 0.00 H new ATOM 0 HA ALA A 74 3.245 2.479 10.787 1.00 0.00 H new ATOM 0 HB1 ALA A 74 1.133 3.471 10.048 1.00 0.00 H new ATOM 0 HB2 ALA A 74 2.349 4.725 10.391 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.974 4.285 8.707 1.00 0.00 H new ATOM 1128 N MET A 75 2.710 1.905 7.586 1.00 0.00 N ATOM 1129 CA MET A 75 2.395 0.858 6.629 1.00 0.00 C ATOM 1130 C MET A 75 3.200 -0.410 6.918 1.00 0.00 C ATOM 1131 O MET A 75 2.631 -1.488 7.080 1.00 0.00 O ATOM 1132 CB MET A 75 2.706 1.349 5.213 1.00 0.00 C ATOM 1133 CG MET A 75 1.450 1.340 4.341 1.00 0.00 C ATOM 1134 SD MET A 75 1.187 2.957 3.632 1.00 0.00 S ATOM 1135 CE MET A 75 0.286 2.507 2.158 1.00 0.00 C ATOM 0 H MET A 75 2.817 2.835 7.181 1.00 0.00 H new ATOM 0 HA MET A 75 1.335 0.620 6.716 1.00 0.00 H new ATOM 0 HB2 MET A 75 3.116 2.358 5.256 1.00 0.00 H new ATOM 0 HB3 MET A 75 3.469 0.714 4.764 1.00 0.00 H new ATOM 0 HG2 MET A 75 1.553 0.599 3.548 1.00 0.00 H new ATOM 0 HG3 MET A 75 0.585 1.051 4.938 1.00 0.00 H new ATOM 0 HE1 MET A 75 0.040 3.406 1.593 1.00 0.00 H new ATOM 0 HE2 MET A 75 0.900 1.849 1.543 1.00 0.00 H new ATOM 0 HE3 MET A 75 -0.633 1.991 2.437 1.00 0.00 H new ATOM 1145 N THR A 76 4.513 -0.239 6.973 1.00 0.00 N ATOM 1146 CA THR A 76 5.403 -1.356 7.240 1.00 0.00 C ATOM 1147 C THR A 76 4.923 -2.140 8.463 1.00 0.00 C ATOM 1148 O THR A 76 4.798 -3.362 8.413 1.00 0.00 O ATOM 1149 CB THR A 76 6.822 -0.805 7.389 1.00 0.00 C ATOM 1150 OG1 THR A 76 7.249 -0.580 6.048 1.00 0.00 O ATOM 1151 CG2 THR A 76 7.804 -1.851 7.921 1.00 0.00 C ATOM 0 H THR A 76 4.982 0.657 6.837 1.00 0.00 H new ATOM 0 HA THR A 76 5.401 -2.069 6.416 1.00 0.00 H new ATOM 0 HB THR A 76 6.809 0.055 8.059 1.00 0.00 H new ATOM 0 HG1 THR A 76 8.161 -0.220 6.051 1.00 0.00 H new ATOM 0 HG21 THR A 76 8.796 -1.408 8.008 1.00 0.00 H new ATOM 0 HG22 THR A 76 7.473 -2.195 8.901 1.00 0.00 H new ATOM 0 HG23 THR A 76 7.843 -2.696 7.234 1.00 0.00 H new ATOM 1159 N VAL A 77 4.668 -1.403 9.535 1.00 0.00 N ATOM 1160 CA VAL A 77 4.205 -2.013 10.770 1.00 0.00 C ATOM 1161 C VAL A 77 2.993 -2.898 10.473 1.00 0.00 C ATOM 1162 O VAL A 77 2.936 -4.046 10.912 1.00 0.00 O ATOM 1163 CB VAL A 77 3.915 -0.931 11.811 1.00 0.00 C ATOM 1164 CG1 VAL A 77 3.249 -1.529 13.052 1.00 0.00 C ATOM 1165 CG2 VAL A 77 5.190 -0.173 12.185 1.00 0.00 C ATOM 0 H VAL A 77 4.773 -0.389 9.573 1.00 0.00 H new ATOM 0 HA VAL A 77 4.979 -2.653 11.194 1.00 0.00 H new ATOM 0 HB VAL A 77 3.220 -0.218 11.368 1.00 0.00 H new ATOM 0 HG11 VAL A 77 3.054 -0.739 13.777 1.00 0.00 H new ATOM 0 HG12 VAL A 77 2.309 -2.002 12.768 1.00 0.00 H new ATOM 0 HG13 VAL A 77 3.910 -2.273 13.496 1.00 0.00 H new ATOM 0 HG21 VAL A 77 4.955 0.590 12.927 1.00 0.00 H new ATOM 0 HG22 VAL A 77 5.919 -0.869 12.599 1.00 0.00 H new ATOM 0 HG23 VAL A 77 5.606 0.301 11.296 1.00 0.00 H new ATOM 1175 N GLY A 78 2.054 -2.331 9.730 1.00 0.00 N ATOM 1176 CA GLY A 78 0.847 -3.054 9.370 1.00 0.00 C ATOM 1177 C GLY A 78 1.186 -4.391 8.707 1.00 0.00 C ATOM 1178 O GLY A 78 0.665 -5.434 9.101 1.00 0.00 O ATOM 0 H GLY A 78 2.105 -1.379 9.368 1.00 0.00 H new ATOM 0 HA2 GLY A 78 0.244 -3.228 10.261 1.00 0.00 H new ATOM 0 HA3 GLY A 78 0.245 -2.449 8.691 1.00 0.00 H new ATOM 1182 N MET A 79 2.056 -4.317 7.710 1.00 0.00 N ATOM 1183 CA MET A 79 2.470 -5.508 6.989 1.00 0.00 C ATOM 1184 C MET A 79 2.965 -6.589 7.953 1.00 0.00 C ATOM 1185 O MET A 79 2.528 -7.736 7.882 1.00 0.00 O ATOM 1186 CB MET A 79 3.588 -5.148 6.008 1.00 0.00 C ATOM 1187 CG MET A 79 3.872 -6.308 5.051 1.00 0.00 C ATOM 1188 SD MET A 79 4.077 -5.691 3.388 1.00 0.00 S ATOM 1189 CE MET A 79 3.064 -6.860 2.497 1.00 0.00 C ATOM 0 H MET A 79 2.485 -3.451 7.385 1.00 0.00 H new ATOM 0 HA MET A 79 1.609 -5.899 6.446 1.00 0.00 H new ATOM 0 HB2 MET A 79 3.306 -4.263 5.438 1.00 0.00 H new ATOM 0 HB3 MET A 79 4.494 -4.897 6.560 1.00 0.00 H new ATOM 0 HG2 MET A 79 4.772 -6.837 5.365 1.00 0.00 H new ATOM 0 HG3 MET A 79 3.052 -7.026 5.083 1.00 0.00 H new ATOM 0 HE1 MET A 79 3.080 -6.619 1.434 1.00 0.00 H new ATOM 0 HE2 MET A 79 3.453 -7.867 2.647 1.00 0.00 H new ATOM 0 HE3 MET A 79 2.039 -6.808 2.865 1.00 0.00 H new ATOM 1199 N GLY A 80 3.871 -6.183 8.831 1.00 0.00 N ATOM 1200 CA GLY A 80 4.430 -7.103 9.807 1.00 0.00 C ATOM 1201 C GLY A 80 3.327 -7.736 10.658 1.00 0.00 C ATOM 1202 O GLY A 80 3.385 -8.924 10.971 1.00 0.00 O ATOM 0 H GLY A 80 4.231 -5.230 8.887 1.00 0.00 H new ATOM 0 HA2 GLY A 80 4.993 -7.884 9.295 1.00 0.00 H new ATOM 0 HA3 GLY A 80 5.132 -6.573 10.451 1.00 0.00 H new ATOM 1206 N TYR A 81 2.349 -6.915 11.008 1.00 0.00 N ATOM 1207 CA TYR A 81 1.235 -7.380 11.817 1.00 0.00 C ATOM 1208 C TYR A 81 0.338 -8.329 11.020 1.00 0.00 C ATOM 1209 O TYR A 81 -0.371 -9.151 11.599 1.00 0.00 O ATOM 1210 CB TYR A 81 0.432 -6.131 12.188 1.00 0.00 C ATOM 1211 CG TYR A 81 0.825 -5.516 13.533 1.00 0.00 C ATOM 1212 CD1 TYR A 81 2.108 -5.049 13.730 1.00 0.00 C ATOM 1213 CD2 TYR A 81 -0.105 -5.430 14.549 1.00 0.00 C ATOM 1214 CE1 TYR A 81 2.477 -4.471 14.996 1.00 0.00 C ATOM 1215 CE2 TYR A 81 0.264 -4.851 15.815 1.00 0.00 C ATOM 1216 CZ TYR A 81 1.537 -4.400 15.977 1.00 0.00 C ATOM 1217 OH TYR A 81 1.885 -3.854 17.172 1.00 0.00 O ATOM 0 H TYR A 81 2.304 -5.930 10.746 1.00 0.00 H new ATOM 0 HA TYR A 81 1.596 -7.920 12.692 1.00 0.00 H new ATOM 0 HB2 TYR A 81 0.561 -5.383 11.406 1.00 0.00 H new ATOM 0 HB3 TYR A 81 -0.627 -6.386 12.212 1.00 0.00 H new ATOM 0 HD1 TYR A 81 2.836 -5.117 12.935 1.00 0.00 H new ATOM 0 HD2 TYR A 81 -1.109 -5.797 14.395 1.00 0.00 H new ATOM 0 HE1 TYR A 81 3.478 -4.102 15.163 1.00 0.00 H new ATOM 0 HE2 TYR A 81 -0.454 -4.777 16.618 1.00 0.00 H new ATOM 0 HH TYR A 81 1.113 -3.869 17.776 1.00 0.00 H new