USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=6 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 -151:sc= -0.0162 (180deg=-0.851) USER MOD Set 1.2: A 79 MET CE :methyl 147:sc= -0.0197 (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= 0 X(o=0,f=0) USER MOD Single : A 76 THR OG1 : rot -30:sc= -0.808 USER MOD Single : A 81 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 422 N PHE A 29 8.518 -8.747 -1.284 1.00 0.00 N ATOM 423 CA PHE A 29 8.074 -7.380 -1.073 1.00 0.00 C ATOM 424 C PHE A 29 8.889 -6.401 -1.922 1.00 0.00 C ATOM 425 O PHE A 29 8.549 -5.223 -2.016 1.00 0.00 O ATOM 426 CB PHE A 29 8.296 -7.060 0.406 1.00 0.00 C ATOM 427 CG PHE A 29 7.070 -7.308 1.287 1.00 0.00 C ATOM 428 CD1 PHE A 29 6.154 -6.320 1.471 1.00 0.00 C ATOM 429 CD2 PHE A 29 6.896 -8.517 1.886 1.00 0.00 C ATOM 430 CE1 PHE A 29 5.016 -6.550 2.289 1.00 0.00 C ATOM 431 CE2 PHE A 29 5.758 -8.747 2.704 1.00 0.00 C ATOM 432 CZ PHE A 29 4.842 -7.758 2.888 1.00 0.00 C ATOM 0 HA PHE A 29 7.026 -7.282 -1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 29 9.125 -7.662 0.777 1.00 0.00 H new ATOM 0 HB3 PHE A 29 8.593 -6.016 0.501 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.292 -5.360 0.995 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.623 -9.302 1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.289 -5.765 2.435 1.00 0.00 H new ATOM 0 HE2 PHE A 29 5.620 -9.707 3.180 1.00 0.00 H new ATOM 0 HZ PHE A 29 3.977 -7.933 3.510 1.00 0.00 H new ATOM 442 N VAL A 30 9.949 -6.926 -2.518 1.00 0.00 N ATOM 443 CA VAL A 30 10.815 -6.114 -3.356 1.00 0.00 C ATOM 444 C VAL A 30 9.958 -5.271 -4.302 1.00 0.00 C ATOM 445 O VAL A 30 10.127 -4.055 -4.382 1.00 0.00 O ATOM 446 CB VAL A 30 11.818 -7.005 -4.091 1.00 0.00 C ATOM 447 CG1 VAL A 30 11.955 -6.584 -5.556 1.00 0.00 C ATOM 448 CG2 VAL A 30 13.177 -6.997 -3.389 1.00 0.00 C ATOM 0 H VAL A 30 10.228 -7.904 -2.437 1.00 0.00 H new ATOM 0 HA VAL A 30 11.399 -5.425 -2.746 1.00 0.00 H new ATOM 0 HB VAL A 30 11.437 -8.026 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 30 12.674 -7.233 -6.055 1.00 0.00 H new ATOM 0 HG12 VAL A 30 10.987 -6.666 -6.050 1.00 0.00 H new ATOM 0 HG13 VAL A 30 12.302 -5.552 -5.607 1.00 0.00 H new ATOM 0 HG21 VAL A 30 13.871 -7.638 -3.932 1.00 0.00 H new ATOM 0 HG22 VAL A 30 13.567 -5.980 -3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.062 -7.367 -2.370 1.00 0.00 H new ATOM 458 N PRO A 31 9.033 -5.969 -5.015 1.00 0.00 N ATOM 459 CA PRO A 31 8.149 -5.298 -5.953 1.00 0.00 C ATOM 460 C PRO A 31 7.051 -4.527 -5.216 1.00 0.00 C ATOM 461 O PRO A 31 6.467 -3.595 -5.766 1.00 0.00 O ATOM 462 CB PRO A 31 7.604 -6.405 -6.841 1.00 0.00 C ATOM 463 CG PRO A 31 7.836 -7.701 -6.081 1.00 0.00 C ATOM 464 CD PRO A 31 8.805 -7.409 -4.947 1.00 0.00 C ATOM 0 HA PRO A 31 8.663 -4.544 -6.549 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.544 -6.256 -7.045 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.114 -6.420 -7.804 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.895 -8.087 -5.689 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.243 -8.465 -6.744 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.385 -7.698 -3.983 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.736 -7.963 -5.069 1.00 0.00 H new ATOM 472 N VAL A 32 6.804 -4.946 -3.984 1.00 0.00 N ATOM 473 CA VAL A 32 5.787 -4.307 -3.166 1.00 0.00 C ATOM 474 C VAL A 32 6.230 -2.881 -2.831 1.00 0.00 C ATOM 475 O VAL A 32 5.458 -1.935 -2.983 1.00 0.00 O ATOM 476 CB VAL A 32 5.506 -5.153 -1.923 1.00 0.00 C ATOM 477 CG1 VAL A 32 4.542 -4.435 -0.977 1.00 0.00 C ATOM 478 CG2 VAL A 32 4.970 -6.533 -2.310 1.00 0.00 C ATOM 0 H VAL A 32 7.291 -5.720 -3.532 1.00 0.00 H new ATOM 0 HA VAL A 32 4.847 -4.236 -3.713 1.00 0.00 H new ATOM 0 HB VAL A 32 6.448 -5.296 -1.394 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.359 -5.058 -0.102 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.979 -3.487 -0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.600 -4.247 -1.492 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.778 -7.115 -1.408 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.043 -6.419 -2.872 1.00 0.00 H new ATOM 0 HG23 VAL A 32 5.706 -7.050 -2.926 1.00 0.00 H new ATOM 488 N GLY A 33 7.471 -2.771 -2.381 1.00 0.00 N ATOM 489 CA GLY A 33 8.026 -1.477 -2.023 1.00 0.00 C ATOM 490 C GLY A 33 8.337 -0.650 -3.272 1.00 0.00 C ATOM 491 O GLY A 33 8.085 0.554 -3.302 1.00 0.00 O ATOM 0 H GLY A 33 8.108 -3.557 -2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.321 -0.937 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 33 8.936 -1.616 -1.439 1.00 0.00 H new ATOM 495 N ILE A 34 8.881 -1.328 -4.272 1.00 0.00 N ATOM 496 CA ILE A 34 9.230 -0.671 -5.520 1.00 0.00 C ATOM 497 C ILE A 34 7.986 0.006 -6.100 1.00 0.00 C ATOM 498 O ILE A 34 7.912 1.232 -6.158 1.00 0.00 O ATOM 499 CB ILE A 34 9.896 -1.660 -6.479 1.00 0.00 C ATOM 500 CG1 ILE A 34 11.371 -1.859 -6.124 1.00 0.00 C ATOM 501 CG2 ILE A 34 9.710 -1.223 -7.933 1.00 0.00 C ATOM 502 CD1 ILE A 34 12.217 -0.682 -6.616 1.00 0.00 C ATOM 0 H ILE A 34 9.089 -2.326 -4.243 1.00 0.00 H new ATOM 0 HA ILE A 34 9.967 0.112 -5.345 1.00 0.00 H new ATOM 0 HB ILE A 34 9.405 -2.627 -6.368 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.478 -1.962 -5.044 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.735 -2.785 -6.570 1.00 0.00 H new ATOM 0 HG21 ILE A 34 10.193 -1.943 -8.594 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.646 -1.174 -8.165 1.00 0.00 H new ATOM 0 HG23 ILE A 34 10.159 -0.240 -8.078 1.00 0.00 H new ATOM 0 HD11 ILE A 34 13.261 -0.848 -6.351 1.00 0.00 H new ATOM 0 HD12 ILE A 34 12.127 -0.597 -7.699 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.866 0.238 -6.149 1.00 0.00 H new ATOM 514 N ALA A 35 7.040 -0.824 -6.515 1.00 0.00 N ATOM 515 CA ALA A 35 5.803 -0.321 -7.089 1.00 0.00 C ATOM 516 C ALA A 35 5.038 0.470 -6.026 1.00 0.00 C ATOM 517 O ALA A 35 4.734 1.646 -6.221 1.00 0.00 O ATOM 518 CB ALA A 35 4.988 -1.490 -7.646 1.00 0.00 C ATOM 0 H ALA A 35 7.105 -1.841 -6.465 1.00 0.00 H new ATOM 0 HA ALA A 35 6.010 0.356 -7.918 1.00 0.00 H new ATOM 0 HB1 ALA A 35 4.060 -1.114 -8.077 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.565 -2.001 -8.417 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.758 -2.189 -6.842 1.00 0.00 H new ATOM 524 N GLY A 36 4.747 -0.208 -4.925 1.00 0.00 N ATOM 525 CA GLY A 36 4.023 0.417 -3.831 1.00 0.00 C ATOM 526 C GLY A 36 4.482 1.862 -3.625 1.00 0.00 C ATOM 527 O GLY A 36 3.669 2.785 -3.651 1.00 0.00 O ATOM 0 H GLY A 36 4.999 -1.184 -4.767 1.00 0.00 H new ATOM 0 HA2 GLY A 36 2.953 0.398 -4.040 1.00 0.00 H new ATOM 0 HA3 GLY A 36 4.179 -0.152 -2.915 1.00 0.00 H new ATOM 531 N PHE A 37 5.782 2.014 -3.423 1.00 0.00 N ATOM 532 CA PHE A 37 6.359 3.331 -3.213 1.00 0.00 C ATOM 533 C PHE A 37 6.112 4.237 -4.420 1.00 0.00 C ATOM 534 O PHE A 37 5.743 5.400 -4.262 1.00 0.00 O ATOM 535 CB PHE A 37 7.866 3.136 -3.036 1.00 0.00 C ATOM 536 CG PHE A 37 8.636 4.435 -2.786 1.00 0.00 C ATOM 537 CD1 PHE A 37 8.581 5.034 -1.566 1.00 0.00 C ATOM 538 CD2 PHE A 37 9.376 4.989 -3.783 1.00 0.00 C ATOM 539 CE1 PHE A 37 9.295 6.239 -1.334 1.00 0.00 C ATOM 540 CE2 PHE A 37 10.090 6.194 -3.551 1.00 0.00 C ATOM 541 CZ PHE A 37 10.035 6.793 -2.331 1.00 0.00 C ATOM 0 H PHE A 37 6.453 1.246 -3.400 1.00 0.00 H new ATOM 0 HA PHE A 37 5.904 3.801 -2.341 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.039 2.457 -2.201 1.00 0.00 H new ATOM 0 HB3 PHE A 37 8.267 2.654 -3.927 1.00 0.00 H new ATOM 0 HD1 PHE A 37 7.994 4.593 -0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.421 4.513 -4.751 1.00 0.00 H new ATOM 0 HE1 PHE A 37 9.250 6.715 -0.366 1.00 0.00 H new ATOM 0 HE2 PHE A 37 10.677 6.635 -4.343 1.00 0.00 H new ATOM 0 HZ PHE A 37 10.579 7.709 -2.154 1.00 0.00 H new ATOM 551 N ALA A 38 6.324 3.671 -5.599 1.00 0.00 N ATOM 552 CA ALA A 38 6.129 4.413 -6.832 1.00 0.00 C ATOM 553 C ALA A 38 4.720 5.010 -6.846 1.00 0.00 C ATOM 554 O ALA A 38 4.559 6.227 -6.918 1.00 0.00 O ATOM 555 CB ALA A 38 6.384 3.493 -8.028 1.00 0.00 C ATOM 0 H ALA A 38 6.629 2.706 -5.726 1.00 0.00 H new ATOM 0 HA ALA A 38 6.838 5.239 -6.899 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.238 4.050 -8.953 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.407 3.119 -7.988 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.689 2.654 -7.996 1.00 0.00 H new ATOM 561 N ALA A 39 3.737 4.125 -6.774 1.00 0.00 N ATOM 562 CA ALA A 39 2.347 4.549 -6.777 1.00 0.00 C ATOM 563 C ALA A 39 2.125 5.562 -5.652 1.00 0.00 C ATOM 564 O ALA A 39 1.714 6.694 -5.904 1.00 0.00 O ATOM 565 CB ALA A 39 1.439 3.325 -6.646 1.00 0.00 C ATOM 0 H ALA A 39 3.875 3.116 -6.713 1.00 0.00 H new ATOM 0 HA ALA A 39 2.098 5.040 -7.718 1.00 0.00 H new ATOM 0 HB1 ALA A 39 0.397 3.643 -6.648 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.614 2.651 -7.484 1.00 0.00 H new ATOM 0 HB3 ALA A 39 1.658 2.808 -5.712 1.00 0.00 H new ATOM 571 N ILE A 40 2.407 5.119 -4.436 1.00 0.00 N ATOM 572 CA ILE A 40 2.243 5.973 -3.272 1.00 0.00 C ATOM 573 C ILE A 40 2.709 7.390 -3.614 1.00 0.00 C ATOM 574 O ILE A 40 1.992 8.359 -3.369 1.00 0.00 O ATOM 575 CB ILE A 40 2.954 5.369 -2.059 1.00 0.00 C ATOM 576 CG1 ILE A 40 2.205 4.140 -1.541 1.00 0.00 C ATOM 577 CG2 ILE A 40 3.161 6.418 -0.965 1.00 0.00 C ATOM 578 CD1 ILE A 40 0.880 4.540 -0.888 1.00 0.00 C ATOM 0 H ILE A 40 2.748 4.180 -4.231 1.00 0.00 H new ATOM 0 HA ILE A 40 1.191 6.040 -2.995 1.00 0.00 H new ATOM 0 HB ILE A 40 3.942 5.035 -2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 40 2.015 3.451 -2.364 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.825 3.610 -0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 40 3.668 5.962 -0.115 1.00 0.00 H new ATOM 0 HG22 ILE A 40 3.769 7.235 -1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 40 2.194 6.806 -0.645 1.00 0.00 H new ATOM 0 HD11 ILE A 40 0.368 3.648 -0.528 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.075 5.209 -0.050 1.00 0.00 H new ATOM 0 HD13 ILE A 40 0.253 5.048 -1.620 1.00 0.00 H new ATOM 590 N VAL A 41 3.907 7.465 -4.176 1.00 0.00 N ATOM 591 CA VAL A 41 4.476 8.747 -4.555 1.00 0.00 C ATOM 592 C VAL A 41 3.508 9.475 -5.489 1.00 0.00 C ATOM 593 O VAL A 41 3.181 10.639 -5.266 1.00 0.00 O ATOM 594 CB VAL A 41 5.862 8.543 -5.171 1.00 0.00 C ATOM 595 CG1 VAL A 41 6.370 9.833 -5.818 1.00 0.00 C ATOM 596 CG2 VAL A 41 6.854 8.024 -4.129 1.00 0.00 C ATOM 0 H VAL A 41 4.499 6.659 -4.378 1.00 0.00 H new ATOM 0 HA VAL A 41 4.615 9.377 -3.677 1.00 0.00 H new ATOM 0 HB VAL A 41 5.773 7.789 -5.953 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.357 9.660 -6.248 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.681 10.142 -6.604 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.435 10.617 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.831 7.888 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.936 8.744 -3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.503 7.070 -3.736 1.00 0.00 H new ATOM 606 N ALA A 42 3.075 8.757 -6.516 1.00 0.00 N ATOM 607 CA ALA A 42 2.150 9.320 -7.485 1.00 0.00 C ATOM 608 C ALA A 42 0.926 9.874 -6.754 1.00 0.00 C ATOM 609 O ALA A 42 0.623 11.062 -6.854 1.00 0.00 O ATOM 610 CB ALA A 42 1.780 8.253 -8.517 1.00 0.00 C ATOM 0 H ALA A 42 3.348 7.791 -6.698 1.00 0.00 H new ATOM 0 HA ALA A 42 2.614 10.147 -8.023 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.086 8.675 -9.244 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.681 7.914 -9.029 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.309 7.408 -8.014 1.00 0.00 H new ATOM 616 N TYR A 43 0.255 8.987 -6.034 1.00 0.00 N ATOM 617 CA TYR A 43 -0.930 9.372 -5.286 1.00 0.00 C ATOM 618 C TYR A 43 -0.716 10.706 -4.569 1.00 0.00 C ATOM 619 O TYR A 43 -1.504 11.636 -4.732 1.00 0.00 O ATOM 620 CB TYR A 43 -1.145 8.274 -4.242 1.00 0.00 C ATOM 621 CG TYR A 43 -2.370 7.396 -4.505 1.00 0.00 C ATOM 622 CD1 TYR A 43 -3.628 7.849 -4.166 1.00 0.00 C ATOM 623 CD2 TYR A 43 -2.216 6.152 -5.082 1.00 0.00 C ATOM 624 CE1 TYR A 43 -4.782 7.023 -4.414 1.00 0.00 C ATOM 625 CE2 TYR A 43 -3.369 5.326 -5.329 1.00 0.00 C ATOM 626 CZ TYR A 43 -4.595 5.802 -4.983 1.00 0.00 C ATOM 627 OH TYR A 43 -5.684 5.021 -5.217 1.00 0.00 O ATOM 0 H TYR A 43 0.509 8.003 -5.953 1.00 0.00 H new ATOM 0 HA TYR A 43 -1.784 9.488 -5.953 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.258 7.641 -4.207 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -1.246 8.736 -3.260 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.748 8.823 -3.715 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.231 5.798 -5.348 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -5.773 7.365 -4.154 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -3.263 4.350 -5.779 1.00 0.00 H new ATOM 0 HH TYR A 43 -5.400 4.178 -5.628 1.00 0.00 H new ATOM 637 N GLY A 44 0.355 10.758 -3.790 1.00 0.00 N ATOM 638 CA GLY A 44 0.683 11.963 -3.047 1.00 0.00 C ATOM 639 C GLY A 44 0.835 13.161 -3.986 1.00 0.00 C ATOM 640 O GLY A 44 0.216 14.203 -3.774 1.00 0.00 O ATOM 0 H GLY A 44 1.007 9.985 -3.657 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.098 12.167 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.609 11.812 -2.492 1.00 0.00 H new ATOM 644 N LEU A 45 1.661 12.974 -5.005 1.00 0.00 N ATOM 645 CA LEU A 45 1.902 14.026 -5.977 1.00 0.00 C ATOM 646 C LEU A 45 0.562 14.583 -6.462 1.00 0.00 C ATOM 647 O LEU A 45 0.356 15.796 -6.470 1.00 0.00 O ATOM 648 CB LEU A 45 2.801 13.518 -7.106 1.00 0.00 C ATOM 649 CG LEU A 45 3.688 14.566 -7.780 1.00 0.00 C ATOM 650 CD1 LEU A 45 5.130 14.068 -7.902 1.00 0.00 C ATOM 651 CD2 LEU A 45 3.111 14.984 -9.134 1.00 0.00 C ATOM 0 H LEU A 45 2.172 12.108 -5.178 1.00 0.00 H new ATOM 0 HA LEU A 45 2.444 14.852 -5.517 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.441 12.731 -6.708 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.170 13.060 -7.868 1.00 0.00 H new ATOM 0 HG LEU A 45 3.706 15.454 -7.149 1.00 0.00 H new ATOM 0 HD11 LEU A 45 5.739 14.832 -8.385 1.00 0.00 H new ATOM 0 HD12 LEU A 45 5.528 13.860 -6.909 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.151 13.157 -8.499 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.761 15.730 -9.592 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.043 14.113 -9.785 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.117 15.408 -8.991 1.00 0.00 H new ATOM 663 N TYR A 46 -0.315 13.670 -6.854 1.00 0.00 N ATOM 664 CA TYR A 46 -1.629 14.055 -7.340 1.00 0.00 C ATOM 665 C TYR A 46 -2.489 14.617 -6.206 1.00 0.00 C ATOM 666 O TYR A 46 -3.186 15.615 -6.386 1.00 0.00 O ATOM 667 CB TYR A 46 -2.276 12.773 -7.867 1.00 0.00 C ATOM 668 CG TYR A 46 -2.162 12.595 -9.382 1.00 0.00 C ATOM 669 CD1 TYR A 46 -0.920 12.470 -9.970 1.00 0.00 C ATOM 670 CD2 TYR A 46 -3.301 12.561 -10.161 1.00 0.00 C ATOM 671 CE1 TYR A 46 -0.812 12.303 -11.396 1.00 0.00 C ATOM 672 CE2 TYR A 46 -3.193 12.395 -11.587 1.00 0.00 C ATOM 673 CZ TYR A 46 -1.954 12.274 -12.135 1.00 0.00 C ATOM 674 OH TYR A 46 -1.852 12.116 -13.482 1.00 0.00 O ATOM 0 H TYR A 46 -0.141 12.665 -6.845 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.545 14.826 -8.106 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -1.814 11.917 -7.375 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -3.330 12.770 -7.590 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.029 12.497 -9.361 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -4.273 12.659 -9.701 1.00 0.00 H new ATOM 0 HE1 TYR A 46 0.154 12.203 -11.869 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -4.076 12.367 -12.208 1.00 0.00 H new ATOM 0 HH TYR A 46 -2.748 12.113 -13.880 1.00 0.00 H new ATOM 684 N LYS A 47 -2.413 13.952 -5.062 1.00 0.00 N ATOM 685 CA LYS A 47 -3.175 14.373 -3.900 1.00 0.00 C ATOM 686 C LYS A 47 -2.876 15.844 -3.604 1.00 0.00 C ATOM 687 O LYS A 47 -3.775 16.605 -3.247 1.00 0.00 O ATOM 688 CB LYS A 47 -2.907 13.441 -2.717 1.00 0.00 C ATOM 689 CG LYS A 47 -3.950 13.638 -1.615 1.00 0.00 C ATOM 690 CD LYS A 47 -4.867 12.418 -1.503 1.00 0.00 C ATOM 691 CE LYS A 47 -6.061 12.711 -0.593 1.00 0.00 C ATOM 692 NZ LYS A 47 -6.378 11.531 0.242 1.00 0.00 N ATOM 0 H LYS A 47 -1.835 13.124 -4.916 1.00 0.00 H new ATOM 0 HA LYS A 47 -4.244 14.299 -4.099 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.922 12.405 -3.055 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.911 13.632 -2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.449 13.810 -0.662 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.545 14.526 -1.827 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.222 12.133 -2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.305 11.571 -1.110 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.838 13.566 0.045 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.928 12.981 -1.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.191 11.747 0.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.611 10.724 -0.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.555 11.292 0.831 1.00 0.00 H new ATOM 706 N LEU A 48 -1.610 16.201 -3.762 1.00 0.00 N ATOM 707 CA LEU A 48 -1.181 17.567 -3.516 1.00 0.00 C ATOM 708 C LEU A 48 -2.228 18.534 -4.074 1.00 0.00 C ATOM 709 O LEU A 48 -2.751 19.375 -3.345 1.00 0.00 O ATOM 710 CB LEU A 48 0.226 17.795 -4.073 1.00 0.00 C ATOM 711 CG LEU A 48 1.282 18.247 -3.063 1.00 0.00 C ATOM 712 CD1 LEU A 48 2.680 18.225 -3.684 1.00 0.00 C ATOM 713 CD2 LEU A 48 0.934 19.619 -2.482 1.00 0.00 C ATOM 0 H LEU A 48 -0.867 15.568 -4.058 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.110 17.757 -2.445 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.567 16.868 -4.535 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.165 18.542 -4.864 1.00 0.00 H new ATOM 0 HG LEU A 48 1.287 17.539 -2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.412 18.551 -2.945 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.918 17.212 -4.008 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.708 18.897 -4.542 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.701 19.916 -1.767 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.884 20.353 -3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.031 19.567 -1.978 1.00 0.00 H new ATOM 999 N VAL A 65 5.459 14.792 2.207 1.00 0.00 N ATOM 1000 CA VAL A 65 6.506 13.790 2.304 1.00 0.00 C ATOM 1001 C VAL A 65 6.535 13.225 3.726 1.00 0.00 C ATOM 1002 O VAL A 65 6.518 12.010 3.915 1.00 0.00 O ATOM 1003 CB VAL A 65 7.846 14.390 1.872 1.00 0.00 C ATOM 1004 CG1 VAL A 65 7.869 14.651 0.365 1.00 0.00 C ATOM 1005 CG2 VAL A 65 8.153 15.668 2.655 1.00 0.00 C ATOM 0 HA VAL A 65 6.304 12.959 1.628 1.00 0.00 H new ATOM 0 HB VAL A 65 8.627 13.664 2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 65 8.832 15.077 0.084 1.00 0.00 H new ATOM 0 HG12 VAL A 65 7.718 13.713 -0.169 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.073 15.349 0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 65 9.111 16.074 2.328 1.00 0.00 H new ATOM 0 HG22 VAL A 65 7.368 16.402 2.475 1.00 0.00 H new ATOM 0 HG23 VAL A 65 8.200 15.440 3.720 1.00 0.00 H new ATOM 1015 N ALA A 66 6.577 14.134 4.689 1.00 0.00 N ATOM 1016 CA ALA A 66 6.608 13.741 6.088 1.00 0.00 C ATOM 1017 C ALA A 66 5.498 12.722 6.352 1.00 0.00 C ATOM 1018 O ALA A 66 5.763 11.621 6.833 1.00 0.00 O ATOM 1019 CB ALA A 66 6.480 14.984 6.970 1.00 0.00 C ATOM 0 H ALA A 66 6.590 15.141 4.528 1.00 0.00 H new ATOM 0 HA ALA A 66 7.557 13.264 6.332 1.00 0.00 H new ATOM 0 HB1 ALA A 66 6.503 14.690 8.019 1.00 0.00 H new ATOM 0 HB2 ALA A 66 7.308 15.662 6.765 1.00 0.00 H new ATOM 0 HB3 ALA A 66 5.537 15.487 6.755 1.00 0.00 H new ATOM 1025 N ALA A 67 4.279 13.124 6.024 1.00 0.00 N ATOM 1026 CA ALA A 67 3.128 12.259 6.220 1.00 0.00 C ATOM 1027 C ALA A 67 3.401 10.900 5.572 1.00 0.00 C ATOM 1028 O ALA A 67 2.946 9.870 6.067 1.00 0.00 O ATOM 1029 CB ALA A 67 1.879 12.935 5.652 1.00 0.00 C ATOM 0 H ALA A 67 4.063 14.037 5.624 1.00 0.00 H new ATOM 0 HA ALA A 67 2.952 12.089 7.282 1.00 0.00 H new ATOM 0 HB1 ALA A 67 1.015 12.286 5.799 1.00 0.00 H new ATOM 0 HB2 ALA A 67 1.713 13.882 6.165 1.00 0.00 H new ATOM 0 HB3 ALA A 67 2.017 13.119 4.587 1.00 0.00 H new ATOM 1035 N GLN A 68 4.141 10.942 4.474 1.00 0.00 N ATOM 1036 CA GLN A 68 4.480 9.727 3.753 1.00 0.00 C ATOM 1037 C GLN A 68 5.425 8.860 4.587 1.00 0.00 C ATOM 1038 O GLN A 68 5.309 7.635 4.592 1.00 0.00 O ATOM 1039 CB GLN A 68 5.093 10.051 2.389 1.00 0.00 C ATOM 1040 CG GLN A 68 4.873 8.903 1.402 1.00 0.00 C ATOM 1041 CD GLN A 68 5.560 9.191 0.065 1.00 0.00 C ATOM 1042 OE1 GLN A 68 4.988 9.769 -0.844 1.00 0.00 O ATOM 1043 NE2 GLN A 68 6.815 8.756 -0.003 1.00 0.00 N ATOM 0 H GLN A 68 4.515 11.799 4.066 1.00 0.00 H new ATOM 0 HA GLN A 68 3.563 9.165 3.578 1.00 0.00 H new ATOM 0 HB2 GLN A 68 4.648 10.965 1.994 1.00 0.00 H new ATOM 0 HB3 GLN A 68 6.161 10.239 2.502 1.00 0.00 H new ATOM 0 HG2 GLN A 68 5.263 7.976 1.823 1.00 0.00 H new ATOM 0 HG3 GLN A 68 3.805 8.756 1.242 1.00 0.00 H new ATOM 0 HE21 GLN A 68 7.233 8.279 0.796 1.00 0.00 H new ATOM 0 HE22 GLN A 68 7.359 8.899 -0.854 1.00 0.00 H new ATOM 1052 N GLY A 69 6.339 9.530 5.274 1.00 0.00 N ATOM 1053 CA GLY A 69 7.304 8.836 6.110 1.00 0.00 C ATOM 1054 C GLY A 69 6.610 8.131 7.277 1.00 0.00 C ATOM 1055 O GLY A 69 6.883 6.963 7.553 1.00 0.00 O ATOM 0 H GLY A 69 6.432 10.546 5.269 1.00 0.00 H new ATOM 0 HA2 GLY A 69 7.850 8.106 5.512 1.00 0.00 H new ATOM 0 HA3 GLY A 69 8.036 9.547 6.493 1.00 0.00 H new ATOM 1059 N PHE A 70 5.726 8.869 7.933 1.00 0.00 N ATOM 1060 CA PHE A 70 4.992 8.329 9.064 1.00 0.00 C ATOM 1061 C PHE A 70 4.149 7.123 8.645 1.00 0.00 C ATOM 1062 O PHE A 70 4.213 6.068 9.274 1.00 0.00 O ATOM 1063 CB PHE A 70 4.062 9.437 9.564 1.00 0.00 C ATOM 1064 CG PHE A 70 3.679 9.309 11.039 1.00 0.00 C ATOM 1065 CD1 PHE A 70 4.511 9.788 12.002 1.00 0.00 C ATOM 1066 CD2 PHE A 70 2.505 8.716 11.388 1.00 0.00 C ATOM 1067 CE1 PHE A 70 4.155 9.669 13.372 1.00 0.00 C ATOM 1068 CE2 PHE A 70 2.149 8.598 12.757 1.00 0.00 C ATOM 1069 CZ PHE A 70 2.981 9.076 13.720 1.00 0.00 C ATOM 0 H PHE A 70 5.502 9.837 7.702 1.00 0.00 H new ATOM 0 HA PHE A 70 5.688 8.002 9.837 1.00 0.00 H new ATOM 0 HB2 PHE A 70 4.545 10.401 9.407 1.00 0.00 H new ATOM 0 HB3 PHE A 70 3.154 9.434 8.962 1.00 0.00 H new ATOM 0 HD1 PHE A 70 5.443 10.259 11.725 1.00 0.00 H new ATOM 0 HD2 PHE A 70 1.844 8.335 10.623 1.00 0.00 H new ATOM 0 HE1 PHE A 70 4.816 10.049 14.137 1.00 0.00 H new ATOM 0 HE2 PHE A 70 1.217 8.128 13.034 1.00 0.00 H new ATOM 0 HZ PHE A 70 2.710 8.985 14.761 1.00 0.00 H new ATOM 1079 N VAL A 71 3.378 7.319 7.585 1.00 0.00 N ATOM 1080 CA VAL A 71 2.524 6.261 7.075 1.00 0.00 C ATOM 1081 C VAL A 71 3.387 5.064 6.671 1.00 0.00 C ATOM 1082 O VAL A 71 2.978 3.916 6.833 1.00 0.00 O ATOM 1083 CB VAL A 71 1.663 6.791 5.927 1.00 0.00 C ATOM 1084 CG1 VAL A 71 0.812 5.675 5.318 1.00 0.00 C ATOM 1085 CG2 VAL A 71 0.786 7.956 6.392 1.00 0.00 C ATOM 0 H VAL A 71 3.327 8.195 7.066 1.00 0.00 H new ATOM 0 HA VAL A 71 1.836 5.920 7.849 1.00 0.00 H new ATOM 0 HB VAL A 71 2.332 7.163 5.151 1.00 0.00 H new ATOM 0 HG11 VAL A 71 0.210 6.079 4.504 1.00 0.00 H new ATOM 0 HG12 VAL A 71 1.463 4.890 4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 71 0.156 5.259 6.083 1.00 0.00 H new ATOM 0 HG21 VAL A 71 0.184 8.314 5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 71 0.130 7.620 7.195 1.00 0.00 H new ATOM 0 HG23 VAL A 71 1.419 8.765 6.756 1.00 0.00 H new ATOM 1095 N VAL A 72 4.567 5.374 6.153 1.00 0.00 N ATOM 1096 CA VAL A 72 5.492 4.339 5.725 1.00 0.00 C ATOM 1097 C VAL A 72 5.877 3.476 6.927 1.00 0.00 C ATOM 1098 O VAL A 72 5.859 2.248 6.846 1.00 0.00 O ATOM 1099 CB VAL A 72 6.700 4.971 5.031 1.00 0.00 C ATOM 1100 CG1 VAL A 72 7.919 4.049 5.105 1.00 0.00 C ATOM 1101 CG2 VAL A 72 6.373 5.331 3.580 1.00 0.00 C ATOM 0 H VAL A 72 4.903 6.328 6.020 1.00 0.00 H new ATOM 0 HA VAL A 72 5.020 3.684 4.993 1.00 0.00 H new ATOM 0 HB VAL A 72 6.944 5.893 5.558 1.00 0.00 H new ATOM 0 HG11 VAL A 72 8.764 4.522 4.604 1.00 0.00 H new ATOM 0 HG12 VAL A 72 8.173 3.864 6.149 1.00 0.00 H new ATOM 0 HG13 VAL A 72 7.690 3.103 4.615 1.00 0.00 H new ATOM 0 HG21 VAL A 72 7.249 5.778 3.110 1.00 0.00 H new ATOM 0 HG22 VAL A 72 6.090 4.430 3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 72 5.547 6.042 3.559 1.00 0.00 H new ATOM 1111 N GLY A 73 6.215 4.151 8.016 1.00 0.00 N ATOM 1112 CA GLY A 73 6.604 3.461 9.234 1.00 0.00 C ATOM 1113 C GLY A 73 5.481 2.548 9.729 1.00 0.00 C ATOM 1114 O GLY A 73 5.712 1.375 10.021 1.00 0.00 O ATOM 0 H GLY A 73 6.227 5.169 8.080 1.00 0.00 H new ATOM 0 HA2 GLY A 73 7.503 2.872 9.051 1.00 0.00 H new ATOM 0 HA3 GLY A 73 6.852 4.190 10.006 1.00 0.00 H new ATOM 1118 N ALA A 74 4.288 3.119 9.808 1.00 0.00 N ATOM 1119 CA ALA A 74 3.128 2.371 10.263 1.00 0.00 C ATOM 1120 C ALA A 74 2.834 1.243 9.272 1.00 0.00 C ATOM 1121 O ALA A 74 2.327 0.191 9.657 1.00 0.00 O ATOM 1122 CB ALA A 74 1.942 3.322 10.433 1.00 0.00 C ATOM 0 H ALA A 74 4.099 4.091 9.564 1.00 0.00 H new ATOM 0 HA ALA A 74 3.321 1.915 11.234 1.00 0.00 H new ATOM 0 HB1 ALA A 74 1.072 2.761 10.774 1.00 0.00 H new ATOM 0 HB2 ALA A 74 2.192 4.087 11.168 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.716 3.796 9.478 1.00 0.00 H new ATOM 1128 N MET A 75 3.163 1.502 8.015 1.00 0.00 N ATOM 1129 CA MET A 75 2.940 0.522 6.966 1.00 0.00 C ATOM 1130 C MET A 75 3.893 -0.666 7.113 1.00 0.00 C ATOM 1131 O MET A 75 3.477 -1.818 7.004 1.00 0.00 O ATOM 1132 CB MET A 75 3.150 1.179 5.600 1.00 0.00 C ATOM 1133 CG MET A 75 2.621 0.287 4.475 1.00 0.00 C ATOM 1134 SD MET A 75 0.836 0.302 4.473 1.00 0.00 S ATOM 1135 CE MET A 75 0.512 -1.347 3.871 1.00 0.00 C ATOM 0 H MET A 75 3.582 2.377 7.699 1.00 0.00 H new ATOM 0 HA MET A 75 1.917 0.155 7.049 1.00 0.00 H new ATOM 0 HB2 MET A 75 2.642 2.143 5.574 1.00 0.00 H new ATOM 0 HB3 MET A 75 4.211 1.374 5.446 1.00 0.00 H new ATOM 0 HG2 MET A 75 2.997 0.638 3.514 1.00 0.00 H new ATOM 0 HG3 MET A 75 2.984 -0.732 4.606 1.00 0.00 H new ATOM 0 HE1 MET A 75 -0.436 -1.358 3.333 1.00 0.00 H new ATOM 0 HE2 MET A 75 1.314 -1.653 3.200 1.00 0.00 H new ATOM 0 HE3 MET A 75 0.459 -2.038 4.713 1.00 0.00 H new ATOM 1145 N THR A 76 5.155 -0.344 7.360 1.00 0.00 N ATOM 1146 CA THR A 76 6.170 -1.370 7.524 1.00 0.00 C ATOM 1147 C THR A 76 5.835 -2.266 8.718 1.00 0.00 C ATOM 1148 O THR A 76 5.799 -3.489 8.590 1.00 0.00 O ATOM 1149 CB THR A 76 7.528 -0.676 7.648 1.00 0.00 C ATOM 1150 OG1 THR A 76 7.375 0.190 8.769 1.00 0.00 O ATOM 1151 CG2 THR A 76 7.809 0.273 6.481 1.00 0.00 C ATOM 0 H THR A 76 5.497 0.613 7.450 1.00 0.00 H new ATOM 0 HA THR A 76 6.205 -2.033 6.660 1.00 0.00 H new ATOM 0 HB THR A 76 8.315 -1.428 7.703 1.00 0.00 H new ATOM 0 HG1 THR A 76 6.441 0.478 8.835 1.00 0.00 H new ATOM 0 HG21 THR A 76 8.785 0.739 6.618 1.00 0.00 H new ATOM 0 HG22 THR A 76 7.803 -0.288 5.546 1.00 0.00 H new ATOM 0 HG23 THR A 76 7.040 1.045 6.446 1.00 0.00 H new ATOM 1159 N VAL A 77 5.599 -1.623 9.852 1.00 0.00 N ATOM 1160 CA VAL A 77 5.268 -2.347 11.067 1.00 0.00 C ATOM 1161 C VAL A 77 3.983 -3.148 10.845 1.00 0.00 C ATOM 1162 O VAL A 77 3.934 -4.342 11.134 1.00 0.00 O ATOM 1163 CB VAL A 77 5.170 -1.375 12.245 1.00 0.00 C ATOM 1164 CG1 VAL A 77 6.516 -0.696 12.508 1.00 0.00 C ATOM 1165 CG2 VAL A 77 4.070 -0.338 12.011 1.00 0.00 C ATOM 0 H VAL A 77 5.630 -0.609 9.955 1.00 0.00 H new ATOM 0 HA VAL A 77 6.056 -3.058 11.314 1.00 0.00 H new ATOM 0 HB VAL A 77 4.905 -1.950 13.132 1.00 0.00 H new ATOM 0 HG11 VAL A 77 6.419 -0.010 13.350 1.00 0.00 H new ATOM 0 HG12 VAL A 77 7.266 -1.452 12.740 1.00 0.00 H new ATOM 0 HG13 VAL A 77 6.823 -0.141 11.621 1.00 0.00 H new ATOM 0 HG21 VAL A 77 4.022 0.340 12.863 1.00 0.00 H new ATOM 0 HG22 VAL A 77 4.292 0.230 11.107 1.00 0.00 H new ATOM 0 HG23 VAL A 77 3.112 -0.844 11.895 1.00 0.00 H new ATOM 1175 N GLY A 78 2.974 -2.458 10.334 1.00 0.00 N ATOM 1176 CA GLY A 78 1.693 -3.089 10.070 1.00 0.00 C ATOM 1177 C GLY A 78 1.865 -4.334 9.197 1.00 0.00 C ATOM 1178 O GLY A 78 1.294 -5.384 9.487 1.00 0.00 O ATOM 0 H GLY A 78 3.018 -1.467 10.096 1.00 0.00 H new ATOM 0 HA2 GLY A 78 1.218 -3.364 11.012 1.00 0.00 H new ATOM 0 HA3 GLY A 78 1.030 -2.381 9.573 1.00 0.00 H new ATOM 1182 N MET A 79 2.654 -4.175 8.144 1.00 0.00 N ATOM 1183 CA MET A 79 2.908 -5.273 7.227 1.00 0.00 C ATOM 1184 C MET A 79 3.638 -6.418 7.932 1.00 0.00 C ATOM 1185 O MET A 79 3.225 -7.573 7.839 1.00 0.00 O ATOM 1186 CB MET A 79 3.754 -4.773 6.054 1.00 0.00 C ATOM 1187 CG MET A 79 2.871 -4.176 4.957 1.00 0.00 C ATOM 1188 SD MET A 79 1.822 -5.442 4.261 1.00 0.00 S ATOM 1189 CE MET A 79 1.156 -4.557 2.860 1.00 0.00 C ATOM 0 H MET A 79 3.126 -3.302 7.906 1.00 0.00 H new ATOM 0 HA MET A 79 1.951 -5.647 6.863 1.00 0.00 H new ATOM 0 HB2 MET A 79 4.462 -4.022 6.405 1.00 0.00 H new ATOM 0 HB3 MET A 79 4.340 -5.597 5.646 1.00 0.00 H new ATOM 0 HG2 MET A 79 2.261 -3.372 5.368 1.00 0.00 H new ATOM 0 HG3 MET A 79 3.493 -3.738 4.176 1.00 0.00 H new ATOM 0 HE1 MET A 79 0.989 -5.252 2.037 1.00 0.00 H new ATOM 0 HE2 MET A 79 0.211 -4.091 3.140 1.00 0.00 H new ATOM 0 HE3 MET A 79 1.861 -3.787 2.547 1.00 0.00 H new ATOM 1199 N GLY A 80 4.712 -6.059 8.620 1.00 0.00 N ATOM 1200 CA GLY A 80 5.503 -7.042 9.340 1.00 0.00 C ATOM 1201 C GLY A 80 4.614 -7.927 10.215 1.00 0.00 C ATOM 1202 O GLY A 80 4.807 -9.141 10.274 1.00 0.00 O ATOM 0 H GLY A 80 5.053 -5.100 8.694 1.00 0.00 H new ATOM 0 HA2 GLY A 80 6.053 -7.661 8.631 1.00 0.00 H new ATOM 0 HA3 GLY A 80 6.242 -6.535 9.961 1.00 0.00 H new ATOM 1206 N TYR A 81 3.659 -7.286 10.872 1.00 0.00 N ATOM 1207 CA TYR A 81 2.739 -8.000 11.742 1.00 0.00 C ATOM 1208 C TYR A 81 1.582 -8.600 10.941 1.00 0.00 C ATOM 1209 O TYR A 81 0.912 -9.521 11.406 1.00 0.00 O ATOM 1210 CB TYR A 81 2.185 -6.959 12.716 1.00 0.00 C ATOM 1211 CG TYR A 81 2.942 -6.883 14.043 1.00 0.00 C ATOM 1212 CD1 TYR A 81 2.739 -7.847 15.009 1.00 0.00 C ATOM 1213 CD2 TYR A 81 3.827 -5.850 14.274 1.00 0.00 C ATOM 1214 CE1 TYR A 81 3.452 -7.776 16.258 1.00 0.00 C ATOM 1215 CE2 TYR A 81 4.540 -5.778 15.523 1.00 0.00 C ATOM 1216 CZ TYR A 81 4.317 -6.745 16.454 1.00 0.00 C ATOM 1217 OH TYR A 81 4.990 -6.677 17.634 1.00 0.00 O ATOM 0 H TYR A 81 3.502 -6.280 10.820 1.00 0.00 H new ATOM 0 HA TYR A 81 3.249 -8.818 12.251 1.00 0.00 H new ATOM 0 HB2 TYR A 81 2.211 -5.980 12.238 1.00 0.00 H new ATOM 0 HB3 TYR A 81 1.139 -7.187 12.919 1.00 0.00 H new ATOM 0 HD1 TYR A 81 2.045 -8.655 14.828 1.00 0.00 H new ATOM 0 HD2 TYR A 81 3.985 -5.095 13.518 1.00 0.00 H new ATOM 0 HE1 TYR A 81 3.303 -8.525 17.022 1.00 0.00 H new ATOM 0 HE2 TYR A 81 5.236 -4.975 15.716 1.00 0.00 H new ATOM 0 HH TYR A 81 5.573 -5.889 17.633 1.00 0.00 H new