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= -2.91 X(o=-2.9,f=-2.4) 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 -139:sc= -0.535 (180deg=-1.19) USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 422 N PHE A 29 7.223 -8.985 -1.339 1.00 0.00 N ATOM 423 CA PHE A 29 7.095 -7.587 -0.965 1.00 0.00 C ATOM 424 C PHE A 29 7.998 -6.703 -1.829 1.00 0.00 C ATOM 425 O PHE A 29 7.891 -5.478 -1.794 1.00 0.00 O ATOM 426 CB PHE A 29 7.537 -7.472 0.495 1.00 0.00 C ATOM 427 CG PHE A 29 8.930 -8.041 0.771 1.00 0.00 C ATOM 428 CD1 PHE A 29 10.034 -7.285 0.525 1.00 0.00 C ATOM 429 CD2 PHE A 29 9.065 -9.302 1.262 1.00 0.00 C ATOM 430 CE1 PHE A 29 11.327 -7.813 0.780 1.00 0.00 C ATOM 431 CE2 PHE A 29 10.358 -9.830 1.518 1.00 0.00 C ATOM 432 CZ PHE A 29 11.462 -9.074 1.271 1.00 0.00 C ATOM 0 HA PHE A 29 6.066 -7.257 -1.106 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.520 -6.422 0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.813 -7.989 1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 29 9.927 -6.283 0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.188 -9.902 1.457 1.00 0.00 H new ATOM 0 HE1 PHE A 29 12.203 -7.213 0.584 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.465 -10.831 1.909 1.00 0.00 H new ATOM 0 HZ PHE A 29 12.446 -9.475 1.465 1.00 0.00 H new ATOM 442 N VAL A 30 8.867 -7.360 -2.584 1.00 0.00 N ATOM 443 CA VAL A 30 9.788 -6.649 -3.455 1.00 0.00 C ATOM 444 C VAL A 30 9.013 -5.613 -4.272 1.00 0.00 C ATOM 445 O VAL A 30 9.373 -4.437 -4.292 1.00 0.00 O ATOM 446 CB VAL A 30 10.557 -7.644 -4.326 1.00 0.00 C ATOM 447 CG1 VAL A 30 10.629 -7.162 -5.777 1.00 0.00 C ATOM 448 CG2 VAL A 30 11.956 -7.899 -3.763 1.00 0.00 C ATOM 0 H VAL A 30 8.953 -8.376 -2.611 1.00 0.00 H new ATOM 0 HA VAL A 30 10.531 -6.110 -2.867 1.00 0.00 H new ATOM 0 HB VAL A 30 10.014 -8.589 -4.314 1.00 0.00 H new ATOM 0 HG11 VAL A 30 11.181 -7.888 -6.374 1.00 0.00 H new ATOM 0 HG12 VAL A 30 9.620 -7.056 -6.176 1.00 0.00 H new ATOM 0 HG13 VAL A 30 11.137 -6.199 -5.816 1.00 0.00 H new ATOM 0 HG21 VAL A 30 12.481 -8.610 -4.401 1.00 0.00 H new ATOM 0 HG22 VAL A 30 12.511 -6.962 -3.730 1.00 0.00 H new ATOM 0 HG23 VAL A 30 11.874 -8.307 -2.756 1.00 0.00 H new ATOM 458 N PRO A 31 7.936 -6.100 -4.944 1.00 0.00 N ATOM 459 CA PRO A 31 7.107 -5.230 -5.761 1.00 0.00 C ATOM 460 C PRO A 31 6.209 -4.351 -4.889 1.00 0.00 C ATOM 461 O PRO A 31 5.673 -3.347 -5.356 1.00 0.00 O ATOM 462 CB PRO A 31 6.323 -6.167 -6.665 1.00 0.00 C ATOM 463 CG PRO A 31 6.394 -7.536 -6.007 1.00 0.00 C ATOM 464 CD PRO A 31 7.479 -7.487 -4.944 1.00 0.00 C ATOM 0 HA PRO A 31 7.692 -4.526 -6.352 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.290 -5.836 -6.768 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.751 -6.192 -7.667 1.00 0.00 H new ATOM 0 HG2 PRO A 31 5.434 -7.795 -5.561 1.00 0.00 H new ATOM 0 HG3 PRO A 31 6.619 -8.304 -6.747 1.00 0.00 H new ATOM 0 HD2 PRO A 31 7.090 -7.776 -3.968 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.294 -8.172 -5.178 1.00 0.00 H new ATOM 472 N VAL A 32 6.072 -4.759 -3.636 1.00 0.00 N ATOM 473 CA VAL A 32 5.248 -4.022 -2.694 1.00 0.00 C ATOM 474 C VAL A 32 5.970 -2.734 -2.291 1.00 0.00 C ATOM 475 O VAL A 32 5.354 -1.672 -2.210 1.00 0.00 O ATOM 476 CB VAL A 32 4.898 -4.909 -1.498 1.00 0.00 C ATOM 477 CG1 VAL A 32 4.134 -4.119 -0.433 1.00 0.00 C ATOM 478 CG2 VAL A 32 4.103 -6.139 -1.942 1.00 0.00 C ATOM 0 H VAL A 32 6.518 -5.591 -3.251 1.00 0.00 H new ATOM 0 HA VAL A 32 4.303 -3.735 -3.156 1.00 0.00 H new ATOM 0 HB VAL A 32 5.831 -5.254 -1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.898 -4.774 0.406 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.749 -3.290 -0.084 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.210 -3.730 -0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.867 -6.753 -1.073 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.178 -5.820 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.697 -6.721 -2.647 1.00 0.00 H new ATOM 488 N GLY A 33 7.265 -2.870 -2.050 1.00 0.00 N ATOM 489 CA GLY A 33 8.077 -1.731 -1.658 1.00 0.00 C ATOM 490 C GLY A 33 8.398 -0.845 -2.863 1.00 0.00 C ATOM 491 O GLY A 33 8.288 0.377 -2.788 1.00 0.00 O ATOM 0 H GLY A 33 7.773 -3.752 -2.119 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.550 -1.147 -0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.003 -2.080 -1.202 1.00 0.00 H new ATOM 495 N ILE A 34 8.790 -1.498 -3.948 1.00 0.00 N ATOM 496 CA ILE A 34 9.128 -0.785 -5.169 1.00 0.00 C ATOM 497 C ILE A 34 7.881 -0.078 -5.703 1.00 0.00 C ATOM 498 O ILE A 34 7.857 1.147 -5.812 1.00 0.00 O ATOM 499 CB ILE A 34 9.778 -1.732 -6.179 1.00 0.00 C ATOM 500 CG1 ILE A 34 11.036 -2.379 -5.595 1.00 0.00 C ATOM 501 CG2 ILE A 34 10.064 -1.013 -7.499 1.00 0.00 C ATOM 502 CD1 ILE A 34 11.522 -3.529 -6.478 1.00 0.00 C ATOM 0 H ILE A 34 8.881 -2.512 -4.007 1.00 0.00 H new ATOM 0 HA ILE A 34 9.871 -0.013 -4.967 1.00 0.00 H new ATOM 0 HB ILE A 34 9.074 -2.535 -6.395 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.823 -1.631 -5.500 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.826 -2.750 -4.592 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.526 -1.709 -8.200 1.00 0.00 H new ATOM 0 HG22 ILE A 34 9.130 -0.640 -7.920 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.740 -0.177 -7.319 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.417 -3.971 -6.040 1.00 0.00 H new ATOM 0 HD12 ILE A 34 10.742 -4.287 -6.551 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.754 -3.150 -7.473 1.00 0.00 H new ATOM 514 N ALA A 35 6.876 -0.879 -6.023 1.00 0.00 N ATOM 515 CA ALA A 35 5.629 -0.345 -6.543 1.00 0.00 C ATOM 516 C ALA A 35 5.002 0.583 -5.500 1.00 0.00 C ATOM 517 O ALA A 35 4.606 1.703 -5.819 1.00 0.00 O ATOM 518 CB ALA A 35 4.701 -1.499 -6.930 1.00 0.00 C ATOM 0 H ALA A 35 6.900 -1.895 -5.932 1.00 0.00 H new ATOM 0 HA ALA A 35 5.809 0.244 -7.442 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.765 -1.098 -7.320 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.180 -2.111 -7.694 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.495 -2.111 -6.052 1.00 0.00 H new ATOM 524 N GLY A 36 4.931 0.082 -4.276 1.00 0.00 N ATOM 525 CA GLY A 36 4.359 0.852 -3.184 1.00 0.00 C ATOM 526 C GLY A 36 4.862 2.297 -3.210 1.00 0.00 C ATOM 527 O GLY A 36 4.066 3.235 -3.208 1.00 0.00 O ATOM 0 H GLY A 36 5.260 -0.848 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.271 0.840 -3.257 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.620 0.389 -2.232 1.00 0.00 H new ATOM 531 N PHE A 37 6.180 2.431 -3.235 1.00 0.00 N ATOM 532 CA PHE A 37 6.798 3.745 -3.261 1.00 0.00 C ATOM 533 C PHE A 37 6.405 4.511 -4.526 1.00 0.00 C ATOM 534 O PHE A 37 6.032 5.681 -4.458 1.00 0.00 O ATOM 535 CB PHE A 37 8.313 3.528 -3.261 1.00 0.00 C ATOM 536 CG PHE A 37 9.098 4.617 -2.528 1.00 0.00 C ATOM 537 CD1 PHE A 37 9.411 5.776 -3.167 1.00 0.00 C ATOM 538 CD2 PHE A 37 9.483 4.427 -1.238 1.00 0.00 C ATOM 539 CE1 PHE A 37 10.139 6.788 -2.487 1.00 0.00 C ATOM 540 CE2 PHE A 37 10.212 5.438 -0.558 1.00 0.00 C ATOM 541 CZ PHE A 37 10.525 6.597 -1.197 1.00 0.00 C ATOM 0 H PHE A 37 6.837 1.651 -3.238 1.00 0.00 H new ATOM 0 HA PHE A 37 6.470 4.327 -2.399 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.532 2.565 -2.800 1.00 0.00 H new ATOM 0 HB3 PHE A 37 8.662 3.475 -4.292 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.106 5.927 -4.192 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.234 3.507 -0.730 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.386 7.709 -2.994 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.518 5.287 0.467 1.00 0.00 H new ATOM 0 HZ PHE A 37 11.080 7.366 -0.680 1.00 0.00 H new ATOM 551 N ALA A 38 6.502 3.819 -5.652 1.00 0.00 N ATOM 552 CA ALA A 38 6.161 4.419 -6.931 1.00 0.00 C ATOM 553 C ALA A 38 4.780 5.068 -6.833 1.00 0.00 C ATOM 554 O ALA A 38 4.633 6.265 -7.077 1.00 0.00 O ATOM 555 CB ALA A 38 6.229 3.355 -8.028 1.00 0.00 C ATOM 0 H ALA A 38 6.812 2.849 -5.705 1.00 0.00 H new ATOM 0 HA ALA A 38 6.875 5.201 -7.191 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.973 3.805 -8.987 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.238 2.946 -8.076 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.524 2.555 -7.803 1.00 0.00 H new ATOM 561 N ALA A 39 3.801 4.250 -6.474 1.00 0.00 N ATOM 562 CA ALA A 39 2.436 4.730 -6.341 1.00 0.00 C ATOM 563 C ALA A 39 2.397 5.868 -5.319 1.00 0.00 C ATOM 564 O ALA A 39 1.959 6.974 -5.632 1.00 0.00 O ATOM 565 CB ALA A 39 1.521 3.566 -5.952 1.00 0.00 C ATOM 0 H ALA A 39 3.926 3.258 -6.271 1.00 0.00 H new ATOM 0 HA ALA A 39 2.075 5.126 -7.290 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.497 3.926 -5.852 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.562 2.797 -6.724 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.852 3.145 -5.003 1.00 0.00 H new ATOM 571 N ILE A 40 2.862 5.558 -4.118 1.00 0.00 N ATOM 572 CA ILE A 40 2.886 6.541 -3.048 1.00 0.00 C ATOM 573 C ILE A 40 3.290 7.901 -3.620 1.00 0.00 C ATOM 574 O ILE A 40 2.691 8.922 -3.286 1.00 0.00 O ATOM 575 CB ILE A 40 3.783 6.065 -1.903 1.00 0.00 C ATOM 576 CG1 ILE A 40 3.154 4.876 -1.173 1.00 0.00 C ATOM 577 CG2 ILE A 40 4.111 7.215 -0.949 1.00 0.00 C ATOM 578 CD1 ILE A 40 4.220 4.055 -0.444 1.00 0.00 C ATOM 0 H ILE A 40 3.225 4.640 -3.862 1.00 0.00 H new ATOM 0 HA ILE A 40 1.892 6.658 -2.616 1.00 0.00 H new ATOM 0 HB ILE A 40 4.726 5.721 -2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.413 5.234 -0.458 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.628 4.243 -1.887 1.00 0.00 H new ATOM 0 HG21 ILE A 40 4.749 6.850 -0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 40 4.630 8.003 -1.494 1.00 0.00 H new ATOM 0 HG23 ILE A 40 3.188 7.612 -0.527 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.747 3.216 0.067 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.945 3.678 -1.165 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.728 4.685 0.286 1.00 0.00 H new ATOM 590 N VAL A 41 4.304 7.871 -4.472 1.00 0.00 N ATOM 591 CA VAL A 41 4.795 9.089 -5.094 1.00 0.00 C ATOM 592 C VAL A 41 3.696 9.686 -5.975 1.00 0.00 C ATOM 593 O VAL A 41 3.333 10.850 -5.818 1.00 0.00 O ATOM 594 CB VAL A 41 6.087 8.801 -5.862 1.00 0.00 C ATOM 595 CG1 VAL A 41 6.529 10.023 -6.669 1.00 0.00 C ATOM 596 CG2 VAL A 41 7.196 8.338 -4.915 1.00 0.00 C ATOM 0 H VAL A 41 4.799 7.022 -4.746 1.00 0.00 H new ATOM 0 HA VAL A 41 5.043 9.832 -4.336 1.00 0.00 H new ATOM 0 HB VAL A 41 5.886 7.991 -6.564 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.449 9.791 -7.205 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.750 10.288 -7.383 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.703 10.861 -5.994 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.103 8.140 -5.486 1.00 0.00 H new ATOM 0 HG22 VAL A 41 7.394 9.116 -4.178 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.882 7.427 -4.405 1.00 0.00 H new ATOM 606 N ALA A 42 3.197 8.860 -6.883 1.00 0.00 N ATOM 607 CA ALA A 42 2.146 9.292 -7.790 1.00 0.00 C ATOM 608 C ALA A 42 1.020 9.943 -6.985 1.00 0.00 C ATOM 609 O ALA A 42 0.704 11.114 -7.190 1.00 0.00 O ATOM 610 CB ALA A 42 1.659 8.097 -8.612 1.00 0.00 C ATOM 0 H ALA A 42 3.500 7.895 -7.010 1.00 0.00 H new ATOM 0 HA ALA A 42 2.525 10.037 -8.490 1.00 0.00 H new ATOM 0 HB1 ALA A 42 0.871 8.420 -9.292 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.490 7.688 -9.187 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.269 7.330 -7.943 1.00 0.00 H new ATOM 616 N TYR A 43 0.446 9.157 -6.087 1.00 0.00 N ATOM 617 CA TYR A 43 -0.638 9.643 -5.251 1.00 0.00 C ATOM 618 C TYR A 43 -0.267 10.971 -4.588 1.00 0.00 C ATOM 619 O TYR A 43 -1.026 11.936 -4.653 1.00 0.00 O ATOM 620 CB TYR A 43 -0.841 8.584 -4.165 1.00 0.00 C ATOM 621 CG TYR A 43 -2.150 8.733 -3.387 1.00 0.00 C ATOM 622 CD1 TYR A 43 -2.198 9.539 -2.267 1.00 0.00 C ATOM 623 CD2 TYR A 43 -3.281 8.062 -3.804 1.00 0.00 C ATOM 624 CE1 TYR A 43 -3.430 9.680 -1.534 1.00 0.00 C ATOM 625 CE2 TYR A 43 -4.513 8.203 -3.071 1.00 0.00 C ATOM 626 CZ TYR A 43 -4.526 9.005 -1.972 1.00 0.00 C ATOM 627 OH TYR A 43 -5.689 9.138 -1.280 1.00 0.00 O ATOM 0 H TYR A 43 0.711 8.186 -5.920 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.536 9.809 -5.846 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.815 7.596 -4.626 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.007 8.632 -3.465 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.312 10.064 -1.941 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -3.243 7.431 -4.680 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -3.482 10.308 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -5.406 7.684 -3.387 1.00 0.00 H new ATOM 0 HH TYR A 43 -6.388 8.600 -1.708 1.00 0.00 H new ATOM 637 N GLY A 44 0.903 10.977 -3.964 1.00 0.00 N ATOM 638 CA GLY A 44 1.384 12.170 -3.290 1.00 0.00 C ATOM 639 C GLY A 44 1.288 13.394 -4.204 1.00 0.00 C ATOM 640 O GLY A 44 0.897 14.473 -3.764 1.00 0.00 O ATOM 0 H GLY A 44 1.531 10.175 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.801 12.341 -2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 44 2.419 12.024 -2.979 1.00 0.00 H new ATOM 644 N LEU A 45 1.652 13.183 -5.461 1.00 0.00 N ATOM 645 CA LEU A 45 1.612 14.255 -6.441 1.00 0.00 C ATOM 646 C LEU A 45 0.155 14.602 -6.752 1.00 0.00 C ATOM 647 O LEU A 45 -0.207 15.775 -6.821 1.00 0.00 O ATOM 648 CB LEU A 45 2.432 13.881 -7.677 1.00 0.00 C ATOM 649 CG LEU A 45 2.908 15.049 -8.545 1.00 0.00 C ATOM 650 CD1 LEU A 45 4.329 15.470 -8.166 1.00 0.00 C ATOM 651 CD2 LEU A 45 2.788 14.711 -10.032 1.00 0.00 C ATOM 0 H LEU A 45 1.976 12.286 -5.823 1.00 0.00 H new ATOM 0 HA LEU A 45 2.076 15.156 -6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.306 13.316 -7.352 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.834 13.213 -8.297 1.00 0.00 H new ATOM 0 HG LEU A 45 2.258 15.903 -8.355 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.643 16.301 -8.797 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.350 15.780 -7.121 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.008 14.629 -8.309 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.132 15.557 -10.626 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.399 13.837 -10.257 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.747 14.498 -10.274 1.00 0.00 H new ATOM 663 N TYR A 46 -0.643 13.559 -6.931 1.00 0.00 N ATOM 664 CA TYR A 46 -2.053 13.738 -7.233 1.00 0.00 C ATOM 665 C TYR A 46 -2.759 14.508 -6.115 1.00 0.00 C ATOM 666 O TYR A 46 -3.343 15.564 -6.357 1.00 0.00 O ATOM 667 CB TYR A 46 -2.648 12.332 -7.322 1.00 0.00 C ATOM 668 CG TYR A 46 -2.783 11.802 -8.751 1.00 0.00 C ATOM 669 CD1 TYR A 46 -1.722 11.155 -9.350 1.00 0.00 C ATOM 670 CD2 TYR A 46 -3.967 11.972 -9.440 1.00 0.00 C ATOM 671 CE1 TYR A 46 -1.849 10.656 -10.695 1.00 0.00 C ATOM 672 CE2 TYR A 46 -4.094 11.473 -10.785 1.00 0.00 C ATOM 673 CZ TYR A 46 -3.029 10.840 -11.346 1.00 0.00 C ATOM 674 OH TYR A 46 -3.150 10.370 -12.617 1.00 0.00 O ATOM 0 H TYR A 46 -0.340 12.587 -6.873 1.00 0.00 H new ATOM 0 HA TYR A 46 -2.179 14.304 -8.156 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -2.023 11.647 -6.749 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.631 12.334 -6.852 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.796 11.023 -8.810 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.797 12.479 -8.971 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -1.026 10.147 -11.176 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.014 11.599 -11.336 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.047 10.572 -12.956 1.00 0.00 H new ATOM 684 N LYS A 47 -2.683 13.950 -4.916 1.00 0.00 N ATOM 685 CA LYS A 47 -3.308 14.571 -3.761 1.00 0.00 C ATOM 686 C LYS A 47 -2.847 16.026 -3.657 1.00 0.00 C ATOM 687 O LYS A 47 -3.619 16.899 -3.263 1.00 0.00 O ATOM 688 CB LYS A 47 -3.037 13.749 -2.499 1.00 0.00 C ATOM 689 CG LYS A 47 -1.552 13.779 -2.134 1.00 0.00 C ATOM 690 CD LYS A 47 -1.337 13.371 -0.675 1.00 0.00 C ATOM 691 CE LYS A 47 -0.241 14.216 -0.024 1.00 0.00 C ATOM 692 NZ LYS A 47 0.829 13.349 0.519 1.00 0.00 N ATOM 0 H LYS A 47 -2.198 13.074 -4.719 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.392 14.587 -3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.627 14.142 -1.671 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.356 12.719 -2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.999 13.105 -2.789 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.154 14.780 -2.298 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.268 13.487 -0.120 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.066 12.316 -0.625 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.178 14.905 -0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.667 14.822 0.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.565 13.939 0.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 0.428 12.708 1.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 1.247 12.790 -0.252 1.00 0.00 H new ATOM 706 N LEU A 48 -1.591 16.242 -4.019 1.00 0.00 N ATOM 707 CA LEU A 48 -1.018 17.577 -3.972 1.00 0.00 C ATOM 708 C LEU A 48 -2.053 18.589 -4.468 1.00 0.00 C ATOM 709 O LEU A 48 -2.487 19.458 -3.713 1.00 0.00 O ATOM 710 CB LEU A 48 0.303 17.620 -4.743 1.00 0.00 C ATOM 711 CG LEU A 48 1.266 18.746 -4.360 1.00 0.00 C ATOM 712 CD1 LEU A 48 2.721 18.287 -4.478 1.00 0.00 C ATOM 713 CD2 LEU A 48 0.994 20.005 -5.186 1.00 0.00 C ATOM 0 H LEU A 48 -0.954 15.516 -4.346 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.771 17.850 -2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.814 16.668 -4.602 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.078 17.707 -5.806 1.00 0.00 H new ATOM 0 HG LEU A 48 1.093 19.003 -3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.385 19.106 -4.200 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.891 17.441 -3.812 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.926 17.987 -5.506 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.692 20.790 -4.894 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.123 19.780 -6.245 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.027 20.343 -5.008 1.00 0.00 H new ATOM 999 N VAL A 65 5.738 14.902 2.095 1.00 0.00 N ATOM 1000 CA VAL A 65 6.541 13.699 2.238 1.00 0.00 C ATOM 1001 C VAL A 65 6.465 13.209 3.685 1.00 0.00 C ATOM 1002 O VAL A 65 6.509 12.007 3.941 1.00 0.00 O ATOM 1003 CB VAL A 65 7.973 13.968 1.771 1.00 0.00 C ATOM 1004 CG1 VAL A 65 8.072 13.913 0.245 1.00 0.00 C ATOM 1005 CG2 VAL A 65 8.482 15.308 2.306 1.00 0.00 C ATOM 0 HA VAL A 65 6.151 12.902 1.605 1.00 0.00 H new ATOM 0 HB VAL A 65 8.610 13.182 2.176 1.00 0.00 H new ATOM 0 HG11 VAL A 65 9.100 14.108 -0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.771 12.925 -0.104 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.416 14.667 -0.190 1.00 0.00 H new ATOM 0 HG21 VAL A 65 9.502 15.474 1.959 1.00 0.00 H new ATOM 0 HG22 VAL A 65 7.840 16.111 1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 65 8.467 15.294 3.396 1.00 0.00 H new ATOM 1015 N ALA A 66 6.353 14.166 4.595 1.00 0.00 N ATOM 1016 CA ALA A 66 6.272 13.848 6.010 1.00 0.00 C ATOM 1017 C ALA A 66 5.202 12.775 6.226 1.00 0.00 C ATOM 1018 O ALA A 66 5.498 11.690 6.723 1.00 0.00 O ATOM 1019 CB ALA A 66 5.987 15.124 6.805 1.00 0.00 C ATOM 0 H ALA A 66 6.316 15.162 4.379 1.00 0.00 H new ATOM 0 HA ALA A 66 7.220 13.446 6.368 1.00 0.00 H new ATOM 0 HB1 ALA A 66 5.926 14.885 7.867 1.00 0.00 H new ATOM 0 HB2 ALA A 66 6.790 15.842 6.640 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.041 15.555 6.475 1.00 0.00 H new ATOM 1025 N ALA A 67 3.981 13.117 5.841 1.00 0.00 N ATOM 1026 CA ALA A 67 2.866 12.197 5.986 1.00 0.00 C ATOM 1027 C ALA A 67 3.241 10.847 5.372 1.00 0.00 C ATOM 1028 O ALA A 67 2.749 9.806 5.805 1.00 0.00 O ATOM 1029 CB ALA A 67 1.617 12.803 5.344 1.00 0.00 C ATOM 0 H ALA A 67 3.740 14.018 5.429 1.00 0.00 H new ATOM 0 HA ALA A 67 2.642 12.029 7.039 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.781 12.113 5.453 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.376 13.745 5.836 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.803 12.983 4.285 1.00 0.00 H new ATOM 1035 N GLN A 68 4.109 10.908 4.373 1.00 0.00 N ATOM 1036 CA GLN A 68 4.555 9.703 3.694 1.00 0.00 C ATOM 1037 C GLN A 68 5.453 8.876 4.617 1.00 0.00 C ATOM 1038 O GLN A 68 5.342 7.652 4.663 1.00 0.00 O ATOM 1039 CB GLN A 68 5.276 10.044 2.389 1.00 0.00 C ATOM 1040 CG GLN A 68 5.153 8.901 1.380 1.00 0.00 C ATOM 1041 CD GLN A 68 6.155 9.069 0.236 1.00 0.00 C ATOM 1042 OE1 GLN A 68 6.234 10.103 -0.407 1.00 0.00 O ATOM 1043 NE2 GLN A 68 6.913 7.998 0.019 1.00 0.00 N ATOM 0 H GLN A 68 4.516 11.773 4.017 1.00 0.00 H new ATOM 0 HA GLN A 68 3.679 9.106 3.441 1.00 0.00 H new ATOM 0 HB2 GLN A 68 4.855 10.956 1.964 1.00 0.00 H new ATOM 0 HB3 GLN A 68 6.328 10.243 2.592 1.00 0.00 H new ATOM 0 HG2 GLN A 68 5.325 7.949 1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 68 4.140 8.872 0.979 1.00 0.00 H new ATOM 0 HE21 GLN A 68 6.795 7.164 0.595 1.00 0.00 H new ATOM 0 HE22 GLN A 68 7.613 8.010 -0.723 1.00 0.00 H new ATOM 1052 N GLY A 69 6.322 9.579 5.329 1.00 0.00 N ATOM 1053 CA GLY A 69 7.239 8.925 6.248 1.00 0.00 C ATOM 1054 C GLY A 69 6.479 8.242 7.387 1.00 0.00 C ATOM 1055 O GLY A 69 6.789 7.109 7.753 1.00 0.00 O ATOM 0 H GLY A 69 6.411 10.594 5.288 1.00 0.00 H new ATOM 0 HA2 GLY A 69 7.835 8.188 5.710 1.00 0.00 H new ATOM 0 HA3 GLY A 69 7.934 9.658 6.658 1.00 0.00 H new ATOM 1059 N PHE A 70 5.499 8.960 7.915 1.00 0.00 N ATOM 1060 CA PHE A 70 4.693 8.437 9.005 1.00 0.00 C ATOM 1061 C PHE A 70 3.912 7.197 8.564 1.00 0.00 C ATOM 1062 O PHE A 70 4.057 6.126 9.153 1.00 0.00 O ATOM 1063 CB PHE A 70 3.702 9.536 9.396 1.00 0.00 C ATOM 1064 CG PHE A 70 3.436 9.628 10.900 1.00 0.00 C ATOM 1065 CD1 PHE A 70 2.737 8.645 11.528 1.00 0.00 C ATOM 1066 CD2 PHE A 70 3.899 10.692 11.609 1.00 0.00 C ATOM 1067 CE1 PHE A 70 2.490 8.730 12.923 1.00 0.00 C ATOM 1068 CE2 PHE A 70 3.652 10.777 13.004 1.00 0.00 C ATOM 1069 CZ PHE A 70 2.952 9.794 13.632 1.00 0.00 C ATOM 0 H PHE A 70 5.245 9.899 7.609 1.00 0.00 H new ATOM 0 HA PHE A 70 5.335 8.152 9.838 1.00 0.00 H new ATOM 0 HB2 PHE A 70 4.082 10.495 9.045 1.00 0.00 H new ATOM 0 HB3 PHE A 70 2.758 9.360 8.881 1.00 0.00 H new ATOM 0 HD1 PHE A 70 2.370 7.800 10.965 1.00 0.00 H new ATOM 0 HD2 PHE A 70 4.455 11.472 11.111 1.00 0.00 H new ATOM 0 HE1 PHE A 70 1.935 7.949 13.421 1.00 0.00 H new ATOM 0 HE2 PHE A 70 4.020 11.622 13.567 1.00 0.00 H new ATOM 0 HZ PHE A 70 2.763 9.859 14.693 1.00 0.00 H new ATOM 1079 N VAL A 71 3.102 7.383 7.532 1.00 0.00 N ATOM 1080 CA VAL A 71 2.299 6.292 7.006 1.00 0.00 C ATOM 1081 C VAL A 71 3.218 5.142 6.591 1.00 0.00 C ATOM 1082 O VAL A 71 2.881 3.974 6.779 1.00 0.00 O ATOM 1083 CB VAL A 71 1.418 6.797 5.861 1.00 0.00 C ATOM 1084 CG1 VAL A 71 0.613 5.652 5.243 1.00 0.00 C ATOM 1085 CG2 VAL A 71 0.497 7.923 6.333 1.00 0.00 C ATOM 0 H VAL A 71 2.985 8.272 7.046 1.00 0.00 H new ATOM 0 HA VAL A 71 1.625 5.909 7.772 1.00 0.00 H new ATOM 0 HB VAL A 71 2.072 7.202 5.089 1.00 0.00 H new ATOM 0 HG11 VAL A 71 -0.005 6.038 4.432 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.295 4.897 4.852 1.00 0.00 H new ATOM 0 HG13 VAL A 71 -0.026 5.204 6.004 1.00 0.00 H new ATOM 0 HG21 VAL A 71 -0.118 8.263 5.500 1.00 0.00 H new ATOM 0 HG22 VAL A 71 -0.146 7.556 7.133 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.098 8.753 6.703 1.00 0.00 H new ATOM 1095 N VAL A 72 4.362 5.512 6.033 1.00 0.00 N ATOM 1096 CA VAL A 72 5.332 4.525 5.590 1.00 0.00 C ATOM 1097 C VAL A 72 5.665 3.586 6.751 1.00 0.00 C ATOM 1098 O VAL A 72 5.351 2.397 6.702 1.00 0.00 O ATOM 1099 CB VAL A 72 6.565 5.225 5.015 1.00 0.00 C ATOM 1100 CG1 VAL A 72 7.823 4.378 5.223 1.00 0.00 C ATOM 1101 CG2 VAL A 72 6.366 5.558 3.535 1.00 0.00 C ATOM 0 H VAL A 72 4.639 6.481 5.878 1.00 0.00 H new ATOM 0 HA VAL A 72 4.917 3.915 4.788 1.00 0.00 H new ATOM 0 HB VAL A 72 6.700 6.163 5.554 1.00 0.00 H new ATOM 0 HG11 VAL A 72 8.685 4.898 4.805 1.00 0.00 H new ATOM 0 HG12 VAL A 72 7.979 4.215 6.289 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.702 3.417 4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 72 7.257 6.055 3.151 1.00 0.00 H new ATOM 0 HG22 VAL A 72 6.193 4.639 2.975 1.00 0.00 H new ATOM 0 HG23 VAL A 72 5.506 6.218 3.423 1.00 0.00 H new ATOM 1111 N GLY A 73 6.295 4.154 7.768 1.00 0.00 N ATOM 1112 CA GLY A 73 6.674 3.382 8.940 1.00 0.00 C ATOM 1113 C GLY A 73 5.501 2.539 9.443 1.00 0.00 C ATOM 1114 O GLY A 73 5.677 1.376 9.801 1.00 0.00 O ATOM 0 H GLY A 73 6.553 5.140 7.805 1.00 0.00 H new ATOM 0 HA2 GLY A 73 7.515 2.733 8.696 1.00 0.00 H new ATOM 0 HA3 GLY A 73 7.009 4.054 9.730 1.00 0.00 H new ATOM 1118 N ALA A 74 4.330 3.159 9.454 1.00 0.00 N ATOM 1119 CA ALA A 74 3.128 2.480 9.908 1.00 0.00 C ATOM 1120 C ALA A 74 2.879 1.252 9.030 1.00 0.00 C ATOM 1121 O ALA A 74 2.525 0.186 9.532 1.00 0.00 O ATOM 1122 CB ALA A 74 1.951 3.458 9.890 1.00 0.00 C ATOM 0 H ALA A 74 4.188 4.124 9.156 1.00 0.00 H new ATOM 0 HA ALA A 74 3.248 2.133 10.934 1.00 0.00 H new ATOM 0 HB1 ALA A 74 1.049 2.949 10.230 1.00 0.00 H new ATOM 0 HB2 ALA A 74 2.165 4.297 10.551 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.799 3.825 8.875 1.00 0.00 H new ATOM 1128 N MET A 75 3.073 1.442 7.733 1.00 0.00 N ATOM 1129 CA MET A 75 2.873 0.364 6.780 1.00 0.00 C ATOM 1130 C MET A 75 3.871 -0.771 7.020 1.00 0.00 C ATOM 1131 O MET A 75 3.534 -1.943 6.861 1.00 0.00 O ATOM 1132 CB MET A 75 3.043 0.901 5.357 1.00 0.00 C ATOM 1133 CG MET A 75 1.722 0.840 4.587 1.00 0.00 C ATOM 1134 SD MET A 75 0.611 2.105 5.181 1.00 0.00 S ATOM 1135 CE MET A 75 -0.663 2.008 3.935 1.00 0.00 C ATOM 0 H MET A 75 3.367 2.327 7.320 1.00 0.00 H new ATOM 0 HA MET A 75 1.865 -0.029 6.911 1.00 0.00 H new ATOM 0 HB2 MET A 75 3.400 1.930 5.393 1.00 0.00 H new ATOM 0 HB3 MET A 75 3.801 0.319 4.833 1.00 0.00 H new ATOM 0 HG2 MET A 75 1.906 0.977 3.521 1.00 0.00 H new ATOM 0 HG3 MET A 75 1.266 -0.143 4.708 1.00 0.00 H new ATOM 0 HE1 MET A 75 -1.443 2.737 4.154 1.00 0.00 H new ATOM 0 HE2 MET A 75 -0.232 2.221 2.957 1.00 0.00 H new ATOM 0 HE3 MET A 75 -1.093 1.007 3.932 1.00 0.00 H new ATOM 1145 N THR A 76 5.080 -0.383 7.398 1.00 0.00 N ATOM 1146 CA THR A 76 6.129 -1.353 7.661 1.00 0.00 C ATOM 1147 C THR A 76 5.740 -2.255 8.834 1.00 0.00 C ATOM 1148 O THR A 76 5.745 -3.479 8.708 1.00 0.00 O ATOM 1149 CB THR A 76 7.434 -0.588 7.891 1.00 0.00 C ATOM 1150 OG1 THR A 76 7.764 -0.070 6.605 1.00 0.00 O ATOM 1151 CG2 THR A 76 8.604 -1.513 8.231 1.00 0.00 C ATOM 0 H THR A 76 5.356 0.590 7.528 1.00 0.00 H new ATOM 0 HA THR A 76 6.272 -2.021 6.811 1.00 0.00 H new ATOM 0 HB THR A 76 7.295 0.132 8.698 1.00 0.00 H new ATOM 0 HG1 THR A 76 8.597 0.442 6.663 1.00 0.00 H new ATOM 0 HG21 THR A 76 9.505 -0.919 8.384 1.00 0.00 H new ATOM 0 HG22 THR A 76 8.376 -2.068 9.141 1.00 0.00 H new ATOM 0 HG23 THR A 76 8.766 -2.212 7.410 1.00 0.00 H new ATOM 1159 N VAL A 77 5.411 -1.616 9.946 1.00 0.00 N ATOM 1160 CA VAL A 77 5.019 -2.345 11.140 1.00 0.00 C ATOM 1161 C VAL A 77 3.845 -3.268 10.807 1.00 0.00 C ATOM 1162 O VAL A 77 3.819 -4.423 11.229 1.00 0.00 O ATOM 1163 CB VAL A 77 4.706 -1.366 12.273 1.00 0.00 C ATOM 1164 CG1 VAL A 77 5.976 -0.658 12.752 1.00 0.00 C ATOM 1165 CG2 VAL A 77 3.643 -0.353 11.844 1.00 0.00 C ATOM 0 H VAL A 77 5.408 -0.601 10.046 1.00 0.00 H new ATOM 0 HA VAL A 77 5.838 -2.974 11.489 1.00 0.00 H new ATOM 0 HB VAL A 77 4.305 -1.938 13.109 1.00 0.00 H new ATOM 0 HG11 VAL A 77 5.726 0.032 13.558 1.00 0.00 H new ATOM 0 HG12 VAL A 77 6.689 -1.397 13.116 1.00 0.00 H new ATOM 0 HG13 VAL A 77 6.418 -0.104 11.924 1.00 0.00 H new ATOM 0 HG21 VAL A 77 3.439 0.331 12.668 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.004 0.211 10.984 1.00 0.00 H new ATOM 0 HG23 VAL A 77 2.727 -0.879 11.574 1.00 0.00 H new ATOM 1175 N GLY A 78 2.901 -2.723 10.053 1.00 0.00 N ATOM 1176 CA GLY A 78 1.727 -3.483 9.658 1.00 0.00 C ATOM 1177 C GLY A 78 2.126 -4.789 8.968 1.00 0.00 C ATOM 1178 O GLY A 78 1.644 -5.861 9.333 1.00 0.00 O ATOM 0 H GLY A 78 2.925 -1.764 9.705 1.00 0.00 H new ATOM 0 HA2 GLY A 78 1.119 -3.702 10.536 1.00 0.00 H new ATOM 0 HA3 GLY A 78 1.112 -2.885 8.985 1.00 0.00 H new ATOM 1182 N MET A 79 3.003 -4.657 7.984 1.00 0.00 N ATOM 1183 CA MET A 79 3.472 -5.814 7.239 1.00 0.00 C ATOM 1184 C MET A 79 4.101 -6.849 8.174 1.00 0.00 C ATOM 1185 O MET A 79 3.753 -8.028 8.124 1.00 0.00 O ATOM 1186 CB MET A 79 4.505 -5.369 6.202 1.00 0.00 C ATOM 1187 CG MET A 79 4.112 -5.841 4.800 1.00 0.00 C ATOM 1188 SD MET A 79 2.558 -5.106 4.322 1.00 0.00 S ATOM 1189 CE MET A 79 1.518 -6.557 4.318 1.00 0.00 C ATOM 0 H MET A 79 3.401 -3.767 7.685 1.00 0.00 H new ATOM 0 HA MET A 79 2.618 -6.273 6.741 1.00 0.00 H new ATOM 0 HB2 MET A 79 4.592 -4.283 6.213 1.00 0.00 H new ATOM 0 HB3 MET A 79 5.484 -5.770 6.464 1.00 0.00 H new ATOM 0 HG2 MET A 79 4.888 -5.568 4.085 1.00 0.00 H new ATOM 0 HG3 MET A 79 4.030 -6.928 4.783 1.00 0.00 H new ATOM 0 HE1 MET A 79 0.849 -6.523 3.458 1.00 0.00 H new ATOM 0 HE2 MET A 79 2.140 -7.450 4.259 1.00 0.00 H new ATOM 0 HE3 MET A 79 0.929 -6.585 5.235 1.00 0.00 H new ATOM 1199 N GLY A 80 5.015 -6.371 9.005 1.00 0.00 N ATOM 1200 CA GLY A 80 5.695 -7.241 9.950 1.00 0.00 C ATOM 1201 C GLY A 80 4.690 -8.037 10.785 1.00 0.00 C ATOM 1202 O GLY A 80 4.902 -9.217 11.059 1.00 0.00 O ATOM 0 H GLY A 80 5.301 -5.393 9.044 1.00 0.00 H new ATOM 0 HA2 GLY A 80 6.350 -7.927 9.412 1.00 0.00 H new ATOM 0 HA3 GLY A 80 6.328 -6.645 10.607 1.00 0.00 H new ATOM 1206 N TYR A 81 3.617 -7.358 11.165 1.00 0.00 N ATOM 1207 CA TYR A 81 2.578 -7.987 11.963 1.00 0.00 C ATOM 1208 C TYR A 81 1.805 -9.020 11.141 1.00 0.00 C ATOM 1209 O TYR A 81 1.316 -10.010 11.683 1.00 0.00 O ATOM 1210 CB TYR A 81 1.625 -6.864 12.375 1.00 0.00 C ATOM 1211 CG TYR A 81 1.964 -6.223 13.723 1.00 0.00 C ATOM 1212 CD1 TYR A 81 3.229 -5.720 13.949 1.00 0.00 C ATOM 1213 CD2 TYR A 81 1.005 -6.149 14.712 1.00 0.00 C ATOM 1214 CE1 TYR A 81 3.548 -5.118 15.217 1.00 0.00 C ATOM 1215 CE2 TYR A 81 1.324 -5.546 15.981 1.00 0.00 C ATOM 1216 CZ TYR A 81 2.579 -5.060 16.171 1.00 0.00 C ATOM 1217 OH TYR A 81 2.881 -4.491 17.369 1.00 0.00 O ATOM 0 H TYR A 81 3.445 -6.379 10.935 1.00 0.00 H new ATOM 0 HA TYR A 81 3.012 -8.503 12.820 1.00 0.00 H new ATOM 0 HB2 TYR A 81 1.634 -6.093 11.605 1.00 0.00 H new ATOM 0 HB3 TYR A 81 0.610 -7.260 12.417 1.00 0.00 H new ATOM 0 HD1 TYR A 81 3.980 -5.778 13.175 1.00 0.00 H new ATOM 0 HD2 TYR A 81 0.015 -6.543 14.535 1.00 0.00 H new ATOM 0 HE1 TYR A 81 4.534 -4.721 15.407 1.00 0.00 H new ATOM 0 HE2 TYR A 81 0.583 -5.482 16.764 1.00 0.00 H new ATOM 0 HH TYR A 81 2.094 -4.518 17.952 1.00 0.00 H new