USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 120 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 27 GLN : amide:sc= -0.0142 X(o=-0.014,f=-0.14) USER MOD Single : A 29 MET CE :methyl 164:sc= -1.85 (180deg=-3.42!) USER MOD Single : A 30 HIS : no HD1:sc= -0.099 X(o=-0.099,f=-0.34) USER MOD Single : A 33 GLN :FLIP amide:sc= -0.371 F(o=-1.3,f=-0.37) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -2.006 -5.606 -4.404 1.00 0.00 N ATOM 412 CA ALA A 22 -2.923 -5.555 -5.531 1.00 0.00 C ATOM 413 C ALA A 22 -4.195 -6.331 -5.183 1.00 0.00 C ATOM 414 O ALA A 22 -5.274 -6.019 -5.684 1.00 0.00 O ATOM 415 CB ALA A 22 -2.230 -6.101 -6.780 1.00 0.00 C ATOM 0 HA ALA A 22 -3.212 -4.526 -5.744 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.918 -6.062 -7.624 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.350 -5.497 -7.001 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.927 -7.133 -6.606 1.00 0.00 H new ATOM 421 N ARG A 23 -4.026 -7.329 -4.328 1.00 0.00 N ATOM 422 CA ARG A 23 -5.146 -8.153 -3.907 1.00 0.00 C ATOM 423 C ARG A 23 -5.676 -7.679 -2.553 1.00 0.00 C ATOM 424 O ARG A 23 -5.244 -8.167 -1.509 1.00 0.00 O ATOM 425 CB ARG A 23 -4.739 -9.624 -3.802 1.00 0.00 C ATOM 426 CG ARG A 23 -3.695 -9.826 -2.702 1.00 0.00 C ATOM 427 CD ARG A 23 -4.290 -10.589 -1.516 1.00 0.00 C ATOM 428 NE ARG A 23 -3.840 -9.978 -0.245 1.00 0.00 N ATOM 429 CZ ARG A 23 -4.283 -10.353 0.973 1.00 0.00 C ATOM 430 NH1 ARG A 23 -5.192 -11.344 1.097 1.00 0.00 N ATOM 431 NH2 ARG A 23 -3.813 -9.738 2.043 1.00 0.00 N ATOM 0 H ARG A 23 -3.129 -7.586 -3.915 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.928 -8.057 -4.660 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.617 -10.234 -3.591 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.337 -9.963 -4.757 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.842 -10.375 -3.101 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.323 -8.858 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.378 -10.573 -1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.984 -11.634 -1.555 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.152 -9.227 -0.293 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.549 -11.815 0.266 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.521 -11.621 2.022 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.125 -8.991 1.941 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.138 -10.009 2.971 1.00 0.00 H new ATOM 444 N ASP A 24 -6.601 -6.733 -2.613 1.00 0.00 N ATOM 445 CA ASP A 24 -7.194 -6.188 -1.404 1.00 0.00 C ATOM 446 C ASP A 24 -8.297 -5.197 -1.783 1.00 0.00 C ATOM 447 O ASP A 24 -9.465 -5.413 -1.464 1.00 0.00 O ATOM 448 CB ASP A 24 -6.153 -5.439 -0.569 1.00 0.00 C ATOM 449 CG ASP A 24 -5.857 -6.054 0.799 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.762 -7.282 0.940 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.719 -5.205 1.761 1.00 0.00 O ATOM 0 H ASP A 24 -6.955 -6.330 -3.481 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.595 -7.018 -0.822 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.224 -5.387 -1.136 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.495 -4.414 -0.423 1.00 0.00 H new ATOM 457 N ILE A 25 -7.887 -4.134 -2.458 1.00 0.00 N ATOM 458 CA ILE A 25 -8.826 -3.110 -2.885 1.00 0.00 C ATOM 459 C ILE A 25 -8.407 -2.580 -4.258 1.00 0.00 C ATOM 460 O ILE A 25 -9.069 -1.709 -4.819 1.00 0.00 O ATOM 461 CB ILE A 25 -8.952 -2.022 -1.817 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.639 -2.563 -0.561 1.00 0.00 C ATOM 463 CG2 ILE A 25 -9.666 -0.788 -2.374 1.00 0.00 C ATOM 464 CD1 ILE A 25 -8.614 -3.140 0.418 1.00 0.00 C ATOM 0 H ILE A 25 -6.917 -3.959 -2.720 1.00 0.00 H new ATOM 0 HA ILE A 25 -9.825 -3.531 -2.998 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.949 -1.711 -1.526 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.201 -1.764 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.357 -3.335 -0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.743 -0.029 -1.595 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.099 -0.388 -3.215 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -10.665 -1.066 -2.709 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.128 -3.518 1.302 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.071 -3.954 -0.062 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -7.912 -2.360 0.712 1.00 0.00 H new ATOM 476 N ILE A 26 -7.309 -3.127 -4.758 1.00 0.00 N ATOM 477 CA ILE A 26 -6.794 -2.720 -6.054 1.00 0.00 C ATOM 478 C ILE A 26 -7.511 -3.507 -7.154 1.00 0.00 C ATOM 479 O ILE A 26 -6.988 -3.657 -8.256 1.00 0.00 O ATOM 480 CB ILE A 26 -5.271 -2.859 -6.093 1.00 0.00 C ATOM 481 CG1 ILE A 26 -4.612 -1.967 -5.038 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.731 -2.581 -7.497 1.00 0.00 C ATOM 483 CD1 ILE A 26 -5.126 -0.529 -5.138 1.00 0.00 C ATOM 0 H ILE A 26 -6.762 -3.849 -4.289 1.00 0.00 H new ATOM 0 HA ILE A 26 -7.000 -1.664 -6.231 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.015 -3.890 -5.848 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.817 -2.362 -4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -3.530 -1.980 -5.170 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.646 -2.687 -7.497 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -5.165 -3.291 -8.201 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.997 -1.567 -7.795 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.642 0.084 -4.378 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.898 -0.129 -6.126 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.205 -0.516 -4.982 1.00 0.00 H new ATOM 495 N GLN A 27 -8.698 -3.989 -6.813 1.00 0.00 N ATOM 496 CA GLN A 27 -9.492 -4.756 -7.758 1.00 0.00 C ATOM 497 C GLN A 27 -9.190 -6.250 -7.615 1.00 0.00 C ATOM 498 O GLN A 27 -9.650 -7.059 -8.418 1.00 0.00 O ATOM 499 CB GLN A 27 -9.248 -4.282 -9.192 1.00 0.00 C ATOM 500 CG GLN A 27 -10.378 -4.735 -10.119 1.00 0.00 C ATOM 501 CD GLN A 27 -10.008 -4.506 -11.586 1.00 0.00 C ATOM 502 OE1 GLN A 27 -8.949 -4.893 -12.054 1.00 0.00 O ATOM 503 NE2 GLN A 27 -10.937 -3.859 -12.284 1.00 0.00 N ATOM 0 H GLN A 27 -9.128 -3.863 -5.897 1.00 0.00 H new ATOM 0 HA GLN A 27 -10.546 -4.595 -7.532 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.171 -3.195 -9.211 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.297 -4.676 -9.552 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.587 -5.792 -9.954 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.290 -4.188 -9.881 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.801 -3.563 -11.831 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.785 -3.659 -13.273 1.00 0.00 H new ATOM 512 N ARG A 28 -8.419 -6.569 -6.585 1.00 0.00 N ATOM 513 CA ARG A 28 -8.051 -7.950 -6.326 1.00 0.00 C ATOM 514 C ARG A 28 -6.962 -8.400 -7.303 1.00 0.00 C ATOM 515 O ARG A 28 -6.998 -9.524 -7.802 1.00 0.00 O ATOM 516 CB ARG A 28 -9.261 -8.877 -6.460 1.00 0.00 C ATOM 517 CG ARG A 28 -10.544 -8.170 -6.020 1.00 0.00 C ATOM 518 CD ARG A 28 -11.444 -9.115 -5.221 1.00 0.00 C ATOM 519 NE ARG A 28 -12.360 -8.334 -4.359 1.00 0.00 N ATOM 520 CZ ARG A 28 -13.548 -7.839 -4.770 1.00 0.00 C ATOM 521 NH1 ARG A 28 -13.973 -8.040 -6.035 1.00 0.00 N ATOM 522 NH2 ARG A 28 -14.285 -7.156 -3.915 1.00 0.00 N ATOM 0 H ARG A 28 -8.039 -5.895 -5.921 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.675 -8.008 -5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -9.359 -9.206 -7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -9.108 -9.771 -5.855 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -10.294 -7.300 -5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -11.081 -7.804 -6.895 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -12.019 -9.744 -5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.835 -9.780 -4.609 1.00 0.00 H new ATOM 0 HE ARG A 28 -12.077 -8.159 -3.395 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -13.396 -8.569 -6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.871 -7.663 -6.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -13.955 -7.009 -2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -15.185 -6.775 -4.208 1.00 0.00 H new ATOM 535 N MET A 29 -6.020 -7.501 -7.544 1.00 0.00 N ATOM 536 CA MET A 29 -4.922 -7.793 -8.451 1.00 0.00 C ATOM 537 C MET A 29 -5.422 -8.518 -9.702 1.00 0.00 C ATOM 538 O MET A 29 -4.674 -9.261 -10.333 1.00 0.00 O ATOM 539 CB MET A 29 -3.886 -8.663 -7.736 1.00 0.00 C ATOM 540 CG MET A 29 -4.498 -9.994 -7.296 1.00 0.00 C ATOM 541 SD MET A 29 -3.211 -11.111 -6.763 1.00 0.00 S ATOM 542 CE MET A 29 -2.051 -9.941 -6.076 1.00 0.00 C ATOM 0 H MET A 29 -5.994 -6.570 -7.128 1.00 0.00 H new ATOM 0 HA MET A 29 -4.468 -6.850 -8.757 1.00 0.00 H new ATOM 0 HB2 MET A 29 -3.041 -8.849 -8.400 1.00 0.00 H new ATOM 0 HB3 MET A 29 -3.498 -8.132 -6.867 1.00 0.00 H new ATOM 0 HG2 MET A 29 -5.206 -9.828 -6.484 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.057 -10.437 -8.120 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.330 -10.468 -5.451 1.00 0.00 H new ATOM 0 HE2 MET A 29 -1.526 -9.431 -6.884 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.587 -9.208 -5.473 1.00 0.00 H new ATOM 552 N HIS A 30 -6.685 -8.275 -10.022 1.00 0.00 N ATOM 553 CA HIS A 30 -7.294 -8.896 -11.186 1.00 0.00 C ATOM 554 C HIS A 30 -7.679 -10.339 -10.856 1.00 0.00 C ATOM 555 O HIS A 30 -7.485 -11.240 -11.671 1.00 0.00 O ATOM 556 CB HIS A 30 -6.371 -8.792 -12.402 1.00 0.00 C ATOM 557 CG HIS A 30 -7.075 -8.978 -13.726 1.00 0.00 C ATOM 558 ND1 HIS A 30 -8.306 -8.411 -14.006 1.00 0.00 N ATOM 559 CD2 HIS A 30 -6.708 -9.672 -14.840 1.00 0.00 C ATOM 560 CE1 HIS A 30 -8.655 -8.755 -15.237 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.664 -9.538 -15.752 1.00 0.00 N ATOM 0 H HIS A 30 -7.303 -7.657 -9.496 1.00 0.00 H new ATOM 0 HA HIS A 30 -8.208 -8.364 -11.450 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -5.886 -7.816 -12.394 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.584 -9.540 -12.313 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -5.795 -10.235 -14.961 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -9.564 -8.466 -15.743 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.658 -9.952 -16.684 1.00 0.00 H new ATOM 569 N LEU A 31 -8.219 -10.514 -9.659 1.00 0.00 N ATOM 570 CA LEU A 31 -8.633 -11.833 -9.211 1.00 0.00 C ATOM 571 C LEU A 31 -10.039 -12.127 -9.737 1.00 0.00 C ATOM 572 O LEU A 31 -10.533 -11.431 -10.622 1.00 0.00 O ATOM 573 CB LEU A 31 -8.510 -11.945 -7.690 1.00 0.00 C ATOM 574 CG LEU A 31 -7.344 -12.790 -7.172 1.00 0.00 C ATOM 575 CD1 LEU A 31 -7.291 -12.773 -5.642 1.00 0.00 C ATOM 576 CD2 LEU A 31 -7.410 -14.214 -7.727 1.00 0.00 C ATOM 0 H LEU A 31 -8.379 -9.765 -8.986 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.973 -12.599 -9.619 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -8.416 -10.940 -7.278 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -9.438 -12.364 -7.300 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.415 -12.347 -7.531 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -6.453 -13.381 -5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -7.161 -11.748 -5.294 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.220 -13.178 -5.241 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -6.570 -14.793 -7.343 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.345 -14.682 -7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.362 -14.183 -8.816 1.00 0.00 H new ATOM 588 N ARG A 32 -10.643 -13.161 -9.170 1.00 0.00 N ATOM 589 CA ARG A 32 -11.984 -13.557 -9.571 1.00 0.00 C ATOM 590 C ARG A 32 -12.677 -14.310 -8.435 1.00 0.00 C ATOM 591 O ARG A 32 -13.801 -13.979 -8.061 1.00 0.00 O ATOM 592 CB ARG A 32 -11.946 -14.446 -10.815 1.00 0.00 C ATOM 593 CG ARG A 32 -12.693 -13.792 -11.979 1.00 0.00 C ATOM 594 CD ARG A 32 -14.154 -13.524 -11.614 1.00 0.00 C ATOM 595 NE ARG A 32 -15.050 -14.198 -12.579 1.00 0.00 N ATOM 596 CZ ARG A 32 -16.360 -13.910 -12.725 1.00 0.00 C ATOM 597 NH1 ARG A 32 -16.940 -12.956 -11.966 1.00 0.00 N ATOM 598 NH2 ARG A 32 -17.066 -14.575 -13.620 1.00 0.00 N ATOM 0 H ARG A 32 -10.229 -13.737 -8.437 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.542 -12.650 -9.803 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -10.911 -14.633 -11.101 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.394 -15.414 -10.589 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -12.205 -12.856 -12.248 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -12.646 -14.439 -12.855 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -14.357 -13.883 -10.605 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -14.346 -12.451 -11.615 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.652 -14.927 -13.172 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -16.387 -12.447 -11.276 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -17.931 -12.744 -12.082 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -16.620 -15.295 -14.189 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -18.057 -14.369 -13.743 1.00 0.00 H new ATOM 611 N GLN A 33 -11.978 -15.309 -7.917 1.00 0.00 N ATOM 612 CA GLN A 33 -12.513 -16.113 -6.831 1.00 0.00 C ATOM 613 C GLN A 33 -13.707 -16.936 -7.318 1.00 0.00 C ATOM 614 O GLN A 33 -14.794 -16.857 -6.748 1.00 0.00 O ATOM 615 CB GLN A 33 -12.902 -15.236 -5.640 1.00 0.00 C ATOM 616 CG GLN A 33 -12.301 -15.777 -4.340 1.00 0.00 C ATOM 617 CD GLN A 33 -10.773 -15.827 -4.422 1.00 0.00 C ATOM 618 OE1 GLN A 33 -10.195 -14.631 -4.485 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -10.162 -16.883 -4.428 1.00 0.00 N flip ATOM 0 H GLN A 33 -11.046 -15.580 -8.229 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.735 -16.800 -6.496 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.557 -14.216 -5.807 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.988 -15.195 -5.553 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.604 -15.145 -3.505 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.691 -16.775 -4.142 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.670 -17.766 -4.377 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -9.144 -16.883 -4.484 1.00 0.00 H new ATOM 628 N TYR A 34 -13.465 -17.709 -8.366 1.00 0.00 N ATOM 629 CA TYR A 34 -14.506 -18.546 -8.935 1.00 0.00 C ATOM 630 C TYR A 34 -14.980 -19.596 -7.928 1.00 0.00 C ATOM 631 O TYR A 34 -15.993 -20.258 -8.145 1.00 0.00 O ATOM 632 CB TYR A 34 -13.869 -19.257 -10.132 1.00 0.00 C ATOM 633 CG TYR A 34 -14.053 -18.523 -11.461 1.00 0.00 C ATOM 634 CD1 TYR A 34 -15.238 -18.645 -12.159 1.00 0.00 C ATOM 635 CD2 TYR A 34 -13.034 -17.739 -11.963 1.00 0.00 C ATOM 636 CE1 TYR A 34 -15.411 -17.955 -13.411 1.00 0.00 C ATOM 637 CE2 TYR A 34 -13.207 -17.048 -13.215 1.00 0.00 C ATOM 638 CZ TYR A 34 -14.387 -17.190 -13.877 1.00 0.00 C ATOM 639 OH TYR A 34 -14.551 -16.537 -15.059 1.00 0.00 O ATOM 0 H TYR A 34 -12.562 -17.773 -8.836 1.00 0.00 H new ATOM 0 HA TYR A 34 -15.370 -17.944 -9.216 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -12.803 -19.382 -9.942 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -14.297 -20.256 -10.218 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -16.035 -19.258 -11.766 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.107 -17.644 -11.417 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -16.333 -18.043 -13.967 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -12.418 -16.431 -13.619 1.00 0.00 H new ATOM 0 HH TYR A 34 -13.739 -16.029 -15.267 1.00 0.00 H new