USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=2 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 Set 1.1: A 27 GLN : amide:sc= -0.348 K(o=-0.29,f=-5.6!) USER MOD Set 1.2: A 34 TYR OH : rot -130:sc= 0.0608 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -1.53 X(o=-1.5,f=-1.5) USER MOD Single : A 33 GLN :FLIP amide:sc= -5.51! C(o=-8.9!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.697 -6.059 -0.773 1.00 0.00 N ATOM 412 CA ALA A 22 -2.197 -6.192 0.584 1.00 0.00 C ATOM 413 C ALA A 22 -3.552 -5.490 0.694 1.00 0.00 C ATOM 414 O ALA A 22 -4.325 -5.765 1.612 1.00 0.00 O ATOM 415 CB ALA A 22 -1.168 -5.627 1.565 1.00 0.00 C ATOM 0 HA ALA A 22 -2.347 -7.242 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.543 -5.727 2.583 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.232 -6.177 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.994 -4.574 1.344 1.00 0.00 H new ATOM 421 N ARG A 23 -3.801 -4.599 -0.254 1.00 0.00 N ATOM 422 CA ARG A 23 -5.050 -3.857 -0.275 1.00 0.00 C ATOM 423 C ARG A 23 -6.072 -4.565 -1.166 1.00 0.00 C ATOM 424 O ARG A 23 -6.673 -3.945 -2.042 1.00 0.00 O ATOM 425 CB ARG A 23 -4.834 -2.432 -0.791 1.00 0.00 C ATOM 426 CG ARG A 23 -4.548 -1.469 0.363 1.00 0.00 C ATOM 427 CD ARG A 23 -4.132 -0.094 -0.160 1.00 0.00 C ATOM 428 NE ARG A 23 -3.306 0.605 0.850 1.00 0.00 N ATOM 429 CZ ARG A 23 -3.806 1.210 1.948 1.00 0.00 C ATOM 430 NH1 ARG A 23 -5.135 1.207 2.187 1.00 0.00 N ATOM 431 NH2 ARG A 23 -2.976 1.804 2.785 1.00 0.00 N ATOM 0 H ARG A 23 -3.159 -4.374 -1.014 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.426 -3.809 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.002 -2.419 -1.495 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.718 -2.101 -1.335 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.436 -1.371 0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.758 -1.876 0.994 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.571 -0.204 -1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.017 0.499 -0.391 1.00 0.00 H new ATOM 0 HE ARG A 23 -2.296 0.631 0.707 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.769 0.745 1.535 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.505 1.667 3.019 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -1.973 1.801 2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -3.337 2.266 3.620 1.00 0.00 H new ATOM 444 N ASP A 24 -6.241 -5.854 -0.910 1.00 0.00 N ATOM 445 CA ASP A 24 -7.181 -6.653 -1.677 1.00 0.00 C ATOM 446 C ASP A 24 -8.029 -7.492 -0.721 1.00 0.00 C ATOM 447 O ASP A 24 -9.195 -7.180 -0.482 1.00 0.00 O ATOM 448 CB ASP A 24 -6.449 -7.608 -2.623 1.00 0.00 C ATOM 449 CG ASP A 24 -6.138 -7.035 -4.007 1.00 0.00 C ATOM 450 OD1 ASP A 24 -6.873 -7.276 -4.978 1.00 0.00 O ATOM 451 OD2 ASP A 24 -5.077 -6.303 -4.070 1.00 0.00 O ATOM 0 H ASP A 24 -5.742 -6.365 -0.182 1.00 0.00 H new ATOM 0 HA ASP A 24 -7.803 -5.974 -2.260 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.514 -7.914 -2.154 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.053 -8.507 -2.746 1.00 0.00 H new ATOM 457 N ILE A 25 -7.412 -8.543 -0.199 1.00 0.00 N ATOM 458 CA ILE A 25 -8.096 -9.430 0.726 1.00 0.00 C ATOM 459 C ILE A 25 -7.072 -10.061 1.672 1.00 0.00 C ATOM 460 O ILE A 25 -7.253 -10.044 2.887 1.00 0.00 O ATOM 461 CB ILE A 25 -8.940 -10.453 -0.037 1.00 0.00 C ATOM 462 CG1 ILE A 25 -9.542 -11.488 0.915 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.128 -11.108 -1.157 1.00 0.00 C ATOM 464 CD1 ILE A 25 -8.855 -12.845 0.756 1.00 0.00 C ATOM 0 H ILE A 25 -6.445 -8.800 -0.400 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.798 -8.869 1.343 1.00 0.00 H new ATOM 0 HB ILE A 25 -9.771 -9.927 -0.507 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -9.440 -11.143 1.944 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.609 -11.591 0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.751 -11.831 -1.683 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.790 -10.343 -1.856 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.264 -11.617 -0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -9.302 -13.562 1.444 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -8.980 -13.198 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -7.793 -12.743 0.978 1.00 0.00 H new ATOM 476 N ILE A 26 -6.020 -10.603 1.076 1.00 0.00 N ATOM 477 CA ILE A 26 -4.967 -11.239 1.851 1.00 0.00 C ATOM 478 C ILE A 26 -3.621 -11.000 1.165 1.00 0.00 C ATOM 479 O ILE A 26 -2.681 -11.772 1.349 1.00 0.00 O ATOM 480 CB ILE A 26 -5.288 -12.718 2.078 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.813 -12.953 3.495 1.00 0.00 C ATOM 482 CG2 ILE A 26 -4.075 -13.596 1.763 1.00 0.00 C ATOM 483 CD1 ILE A 26 -7.272 -12.507 3.621 1.00 0.00 C ATOM 0 H ILE A 26 -5.874 -10.615 0.067 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.903 -10.795 2.844 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.082 -13.006 1.389 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.729 -14.010 3.747 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.199 -12.405 4.210 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.329 -14.642 1.932 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.786 -13.457 0.721 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.245 -13.315 2.411 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.620 -12.685 4.638 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.349 -11.444 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -7.887 -13.074 2.922 1.00 0.00 H new ATOM 495 N GLN A 27 -3.570 -9.927 0.389 1.00 0.00 N ATOM 496 CA GLN A 27 -2.354 -9.577 -0.325 1.00 0.00 C ATOM 497 C GLN A 27 -2.146 -10.519 -1.513 1.00 0.00 C ATOM 498 O GLN A 27 -1.063 -10.559 -2.094 1.00 0.00 O ATOM 499 CB GLN A 27 -1.143 -9.598 0.610 1.00 0.00 C ATOM 500 CG GLN A 27 0.081 -8.976 -0.063 1.00 0.00 C ATOM 501 CD GLN A 27 1.324 -9.843 0.149 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.367 -10.715 1.001 1.00 0.00 O ATOM 503 NE2 GLN A 27 2.329 -9.556 -0.673 1.00 0.00 N ATOM 0 H GLN A 27 -4.351 -9.289 0.239 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.460 -8.561 -0.706 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.376 -9.052 1.524 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.920 -10.625 0.899 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.107 -8.859 -1.130 1.00 0.00 H new ATOM 0 HG3 GLN A 27 0.255 -7.979 0.342 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.226 -8.813 -1.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.203 -10.079 -0.613 1.00 0.00 H new ATOM 512 N ARG A 28 -3.201 -11.251 -1.838 1.00 0.00 N ATOM 513 CA ARG A 28 -3.147 -12.189 -2.946 1.00 0.00 C ATOM 514 C ARG A 28 -4.407 -13.058 -2.968 1.00 0.00 C ATOM 515 O ARG A 28 -4.713 -13.689 -3.979 1.00 0.00 O ATOM 516 CB ARG A 28 -1.916 -13.092 -2.845 1.00 0.00 C ATOM 517 CG ARG A 28 -1.707 -13.575 -1.408 1.00 0.00 C ATOM 518 CD ARG A 28 -0.304 -13.222 -0.911 1.00 0.00 C ATOM 519 NE ARG A 28 0.155 -14.234 0.068 1.00 0.00 N ATOM 520 CZ ARG A 28 1.332 -14.169 0.728 1.00 0.00 C ATOM 521 NH1 ARG A 28 2.179 -13.140 0.519 1.00 0.00 N ATOM 522 NH2 ARG A 28 1.640 -15.130 1.580 1.00 0.00 N ATOM 0 H ARG A 28 -4.098 -11.214 -1.354 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.084 -11.610 -3.867 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.034 -13.950 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.033 -12.549 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.453 -13.121 -0.756 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.854 -14.654 -1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.388 -13.177 -1.752 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.310 -12.234 -0.450 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.455 -15.029 0.256 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.933 -12.403 -0.142 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.066 -13.099 1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.994 -15.905 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.524 -15.098 2.087 1.00 0.00 H new ATOM 535 N MET A 29 -5.104 -13.062 -1.841 1.00 0.00 N ATOM 536 CA MET A 29 -6.323 -13.842 -1.717 1.00 0.00 C ATOM 537 C MET A 29 -6.008 -15.332 -1.573 1.00 0.00 C ATOM 538 O MET A 29 -6.777 -16.078 -0.968 1.00 0.00 O ATOM 539 CB MET A 29 -7.197 -13.623 -2.954 1.00 0.00 C ATOM 540 CG MET A 29 -6.920 -12.257 -3.585 1.00 0.00 C ATOM 541 SD MET A 29 -8.449 -11.519 -4.138 1.00 0.00 S ATOM 542 CE MET A 29 -8.324 -11.823 -5.892 1.00 0.00 C ATOM 0 H MET A 29 -4.847 -12.537 -1.005 1.00 0.00 H new ATOM 0 HA MET A 29 -6.853 -13.513 -0.823 1.00 0.00 H new ATOM 0 HB2 MET A 29 -7.005 -14.410 -3.683 1.00 0.00 H new ATOM 0 HB3 MET A 29 -8.249 -13.694 -2.678 1.00 0.00 H new ATOM 0 HG2 MET A 29 -6.433 -11.605 -2.860 1.00 0.00 H new ATOM 0 HG3 MET A 29 -6.235 -12.368 -4.426 1.00 0.00 H new ATOM 0 HE1 MET A 29 -9.205 -11.423 -6.394 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.431 -11.336 -6.283 1.00 0.00 H new ATOM 0 HE3 MET A 29 -8.260 -12.896 -6.072 1.00 0.00 H new ATOM 552 N HIS A 30 -4.876 -15.723 -2.138 1.00 0.00 N ATOM 553 CA HIS A 30 -4.449 -17.111 -2.080 1.00 0.00 C ATOM 554 C HIS A 30 -3.406 -17.373 -3.167 1.00 0.00 C ATOM 555 O HIS A 30 -2.639 -18.331 -3.078 1.00 0.00 O ATOM 556 CB HIS A 30 -5.651 -18.052 -2.173 1.00 0.00 C ATOM 557 CG HIS A 30 -6.045 -18.677 -0.855 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.124 -19.231 0.017 1.00 0.00 N ATOM 559 CD2 HIS A 30 -7.269 -18.829 -0.271 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.775 -19.693 1.075 1.00 0.00 C ATOM 561 NE2 HIS A 30 -7.104 -19.443 0.893 1.00 0.00 N ATOM 0 H HIS A 30 -4.240 -15.102 -2.639 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.978 -17.311 -1.118 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -6.502 -17.499 -2.570 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.425 -18.845 -2.886 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -8.212 -18.504 -0.686 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.332 -20.181 1.930 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -7.849 -19.688 1.545 1.00 0.00 H new ATOM 569 N LEU A 31 -3.410 -16.506 -4.169 1.00 0.00 N ATOM 570 CA LEU A 31 -2.472 -16.632 -5.272 1.00 0.00 C ATOM 571 C LEU A 31 -1.044 -16.647 -4.723 1.00 0.00 C ATOM 572 O LEU A 31 -0.838 -16.827 -3.524 1.00 0.00 O ATOM 573 CB LEU A 31 -2.720 -15.538 -6.312 1.00 0.00 C ATOM 574 CG LEU A 31 -3.346 -15.996 -7.631 1.00 0.00 C ATOM 575 CD1 LEU A 31 -4.555 -15.130 -7.994 1.00 0.00 C ATOM 576 CD2 LEU A 31 -2.304 -16.024 -8.752 1.00 0.00 C ATOM 0 H LEU A 31 -4.048 -15.713 -4.240 1.00 0.00 H new ATOM 0 HA LEU A 31 -2.622 -17.577 -5.794 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.368 -14.783 -5.868 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.770 -15.052 -6.533 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.707 -17.016 -7.502 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.981 -15.477 -8.935 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.305 -15.204 -7.207 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.241 -14.092 -8.099 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.775 -16.353 -9.678 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.891 -15.025 -8.890 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.503 -16.714 -8.487 1.00 0.00 H new ATOM 588 N ARG A 32 -0.095 -16.456 -5.628 1.00 0.00 N ATOM 589 CA ARG A 32 1.307 -16.446 -5.249 1.00 0.00 C ATOM 590 C ARG A 32 2.194 -16.437 -6.496 1.00 0.00 C ATOM 591 O ARG A 32 2.669 -17.485 -6.932 1.00 0.00 O ATOM 592 CB ARG A 32 1.656 -17.666 -4.393 1.00 0.00 C ATOM 593 CG ARG A 32 2.364 -17.246 -3.104 1.00 0.00 C ATOM 594 CD ARG A 32 3.872 -17.114 -3.325 1.00 0.00 C ATOM 595 NE ARG A 32 4.447 -18.427 -3.692 1.00 0.00 N ATOM 596 CZ ARG A 32 5.643 -18.588 -4.296 1.00 0.00 C ATOM 597 NH1 ARG A 32 6.404 -17.516 -4.607 1.00 0.00 N ATOM 598 NH2 ARG A 32 6.060 -19.808 -4.579 1.00 0.00 N ATOM 0 H ARG A 32 -0.270 -16.307 -6.622 1.00 0.00 H new ATOM 0 HA ARG A 32 1.485 -15.543 -4.665 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.747 -18.217 -4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.296 -18.342 -4.960 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.959 -16.296 -2.756 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.170 -17.981 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.070 -16.388 -4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.349 -16.739 -2.419 1.00 0.00 H new ATOM 0 HE ARG A 32 3.905 -19.263 -3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 32 6.076 -16.576 -4.385 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.307 -17.647 -5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.480 -20.613 -4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.962 -19.946 -5.035 1.00 0.00 H new ATOM 611 N GLN A 33 2.390 -15.242 -7.035 1.00 0.00 N ATOM 612 CA GLN A 33 3.211 -15.082 -8.223 1.00 0.00 C ATOM 613 C GLN A 33 4.264 -13.996 -7.999 1.00 0.00 C ATOM 614 O GLN A 33 4.253 -12.967 -8.673 1.00 0.00 O ATOM 615 CB GLN A 33 2.348 -14.766 -9.446 1.00 0.00 C ATOM 616 CG GLN A 33 2.121 -16.019 -10.297 1.00 0.00 C ATOM 617 CD GLN A 33 1.607 -17.177 -9.439 1.00 0.00 C ATOM 618 OE1 GLN A 33 0.568 -16.862 -8.671 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 2.120 -18.283 -9.473 1.00 0.00 N flip ATOM 0 H GLN A 33 1.994 -14.376 -6.670 1.00 0.00 H new ATOM 0 HA GLN A 33 3.725 -16.024 -8.415 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.388 -14.362 -9.124 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.832 -13.996 -10.048 1.00 0.00 H new ATOM 0 HG2 GLN A 33 1.403 -15.801 -11.088 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.053 -16.307 -10.783 1.00 0.00 H new ATOM 0 HE21 GLN A 33 2.916 -18.457 -10.086 1.00 0.00 H new ATOM 0 HE22 GLN A 33 1.753 -19.034 -8.888 1.00 0.00 H new ATOM 628 N TYR A 34 5.149 -14.261 -7.049 1.00 0.00 N ATOM 629 CA TYR A 34 6.207 -13.318 -6.728 1.00 0.00 C ATOM 630 C TYR A 34 7.302 -13.337 -7.797 1.00 0.00 C ATOM 631 O TYR A 34 8.482 -13.473 -7.479 1.00 0.00 O ATOM 632 CB TYR A 34 6.800 -13.789 -5.398 1.00 0.00 C ATOM 633 CG TYR A 34 6.073 -13.248 -4.166 1.00 0.00 C ATOM 634 CD1 TYR A 34 5.665 -11.930 -4.129 1.00 0.00 C ATOM 635 CD2 TYR A 34 5.826 -14.077 -3.091 1.00 0.00 C ATOM 636 CE1 TYR A 34 4.980 -11.421 -2.969 1.00 0.00 C ATOM 637 CE2 TYR A 34 5.141 -13.568 -1.931 1.00 0.00 C ATOM 638 CZ TYR A 34 4.752 -12.265 -1.928 1.00 0.00 C ATOM 639 OH TYR A 34 4.105 -11.783 -0.831 1.00 0.00 O ATOM 0 H TYR A 34 5.155 -15.115 -6.491 1.00 0.00 H new ATOM 0 HA TYR A 34 5.814 -12.303 -6.675 1.00 0.00 H new ATOM 0 HB2 TYR A 34 6.781 -14.878 -5.369 1.00 0.00 H new ATOM 0 HB3 TYR A 34 7.846 -13.487 -5.351 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.859 -11.281 -4.970 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.146 -15.108 -3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.655 -10.392 -2.927 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.941 -14.206 -1.083 1.00 0.00 H new ATOM 0 HH TYR A 34 4.610 -12.017 -0.024 1.00 0.00 H new