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= -0.573 X(o=-0.57,f=-0.27) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -0.0559 K(o=-0.056,f=-1.4) USER MOD Single : A 33 GLN :FLIP amide:sc= -6.03! C(o=-12!,f=-6!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 411 N ALA A 22 -1.838 -5.841 -0.885 1.00 0.00 N ATOM 412 CA ALA A 22 -2.262 -6.018 0.493 1.00 0.00 C ATOM 413 C ALA A 22 -3.667 -5.435 0.668 1.00 0.00 C ATOM 414 O ALA A 22 -4.349 -5.735 1.646 1.00 0.00 O ATOM 415 CB ALA A 22 -1.242 -5.367 1.429 1.00 0.00 C ATOM 0 HA ALA A 22 -2.309 -7.077 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.560 -5.500 2.463 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.267 -5.834 1.286 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.170 -4.303 1.205 1.00 0.00 H new ATOM 421 N ARG A 23 -4.057 -4.615 -0.296 1.00 0.00 N ATOM 422 CA ARG A 23 -5.368 -3.988 -0.262 1.00 0.00 C ATOM 423 C ARG A 23 -6.364 -4.797 -1.095 1.00 0.00 C ATOM 424 O ARG A 23 -6.976 -4.268 -2.023 1.00 0.00 O ATOM 425 CB ARG A 23 -5.308 -2.556 -0.798 1.00 0.00 C ATOM 426 CG ARG A 23 -6.229 -1.633 0.002 1.00 0.00 C ATOM 427 CD ARG A 23 -5.422 -0.577 0.760 1.00 0.00 C ATOM 428 NE ARG A 23 -5.851 -0.532 2.176 1.00 0.00 N ATOM 429 CZ ARG A 23 -5.536 -1.472 3.092 1.00 0.00 C ATOM 430 NH1 ARG A 23 -4.787 -2.541 2.747 1.00 0.00 N ATOM 431 NH2 ARG A 23 -5.973 -1.332 4.329 1.00 0.00 N ATOM 0 H ARG A 23 -3.488 -4.370 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.696 -3.960 0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.284 -2.187 -0.747 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.599 -2.544 -1.848 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.933 -1.144 -0.671 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.817 -2.221 0.706 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.359 -0.808 0.701 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.562 0.400 0.298 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.420 0.259 2.478 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.455 -2.643 1.788 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.553 -3.247 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.540 -0.522 4.581 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.744 -2.033 5.033 1.00 0.00 H new ATOM 444 N ASP A 24 -6.497 -6.064 -0.734 1.00 0.00 N ATOM 445 CA ASP A 24 -7.409 -6.950 -1.437 1.00 0.00 C ATOM 446 C ASP A 24 -8.050 -7.913 -0.435 1.00 0.00 C ATOM 447 O ASP A 24 -9.233 -7.788 -0.119 1.00 0.00 O ATOM 448 CB ASP A 24 -6.670 -7.783 -2.486 1.00 0.00 C ATOM 449 CG ASP A 24 -6.547 -7.128 -3.863 1.00 0.00 C ATOM 450 OD1 ASP A 24 -5.953 -6.050 -4.007 1.00 0.00 O ATOM 451 OD2 ASP A 24 -7.102 -7.780 -4.827 1.00 0.00 O ATOM 0 H ASP A 24 -5.989 -6.499 0.036 1.00 0.00 H new ATOM 0 HA ASP A 24 -8.162 -6.336 -1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.669 -8.003 -2.114 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.185 -8.737 -2.599 1.00 0.00 H new ATOM 457 N ILE A 25 -7.243 -8.852 0.035 1.00 0.00 N ATOM 458 CA ILE A 25 -7.717 -9.835 0.994 1.00 0.00 C ATOM 459 C ILE A 25 -6.518 -10.485 1.687 1.00 0.00 C ATOM 460 O ILE A 25 -6.373 -10.390 2.905 1.00 0.00 O ATOM 461 CB ILE A 25 -8.653 -10.837 0.316 1.00 0.00 C ATOM 462 CG1 ILE A 25 -10.083 -10.295 0.250 1.00 0.00 C ATOM 463 CG2 ILE A 25 -8.589 -12.202 1.006 1.00 0.00 C ATOM 464 CD1 ILE A 25 -10.432 -9.841 -1.168 1.00 0.00 C ATOM 0 H ILE A 25 -6.263 -8.953 -0.230 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.312 -9.354 1.770 1.00 0.00 H new ATOM 0 HB ILE A 25 -8.315 -10.979 -0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -10.783 -11.066 0.571 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -10.191 -9.458 0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -9.264 -12.895 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.571 -12.587 0.957 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.887 -12.097 2.049 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.453 -9.460 -1.187 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -9.745 -9.053 -1.477 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -10.347 -10.686 -1.852 1.00 0.00 H new ATOM 476 N ILE A 26 -5.688 -11.132 0.881 1.00 0.00 N ATOM 477 CA ILE A 26 -4.507 -11.798 1.401 1.00 0.00 C ATOM 478 C ILE A 26 -3.306 -11.464 0.513 1.00 0.00 C ATOM 479 O ILE A 26 -2.580 -12.358 0.083 1.00 0.00 O ATOM 480 CB ILE A 26 -4.760 -13.299 1.554 1.00 0.00 C ATOM 481 CG1 ILE A 26 -5.952 -13.562 2.476 1.00 0.00 C ATOM 482 CG2 ILE A 26 -3.498 -14.023 2.027 1.00 0.00 C ATOM 483 CD1 ILE A 26 -6.931 -14.550 1.837 1.00 0.00 C ATOM 0 H ILE A 26 -5.811 -11.209 -0.129 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.275 -11.435 2.402 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.015 -13.704 0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.599 -13.958 3.428 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.464 -12.624 2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -3.706 -15.088 2.127 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.700 -13.876 1.299 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.188 -13.621 2.992 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.769 -14.720 2.513 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.300 -14.140 0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.422 -15.495 1.646 1.00 0.00 H new ATOM 495 N GLN A 27 -3.135 -10.173 0.265 1.00 0.00 N ATOM 496 CA GLN A 27 -2.035 -9.710 -0.565 1.00 0.00 C ATOM 497 C GLN A 27 -2.157 -10.286 -1.977 1.00 0.00 C ATOM 498 O GLN A 27 -1.244 -10.145 -2.789 1.00 0.00 O ATOM 499 CB GLN A 27 -0.686 -10.073 0.061 1.00 0.00 C ATOM 500 CG GLN A 27 0.470 -9.501 -0.760 1.00 0.00 C ATOM 501 CD GLN A 27 1.336 -10.620 -1.343 1.00 0.00 C ATOM 502 OE1 GLN A 27 1.940 -11.406 -0.632 1.00 0.00 O ATOM 503 NE2 GLN A 27 1.361 -10.649 -2.672 1.00 0.00 N ATOM 0 H GLN A 27 -3.739 -9.434 0.624 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.087 -8.623 -0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.638 -9.688 1.080 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.590 -11.157 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.076 -8.883 -1.567 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.081 -8.853 -0.132 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.832 -9.961 -3.207 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.909 -11.360 -3.156 1.00 0.00 H new ATOM 512 N ARG A 28 -3.292 -10.921 -2.227 1.00 0.00 N ATOM 513 CA ARG A 28 -3.544 -11.518 -3.527 1.00 0.00 C ATOM 514 C ARG A 28 -2.677 -12.764 -3.717 1.00 0.00 C ATOM 515 O ARG A 28 -1.988 -12.897 -4.728 1.00 0.00 O ATOM 516 CB ARG A 28 -3.254 -10.526 -4.655 1.00 0.00 C ATOM 517 CG ARG A 28 -3.951 -9.188 -4.401 1.00 0.00 C ATOM 518 CD ARG A 28 -4.487 -8.592 -5.704 1.00 0.00 C ATOM 519 NE ARG A 28 -4.408 -7.115 -5.656 1.00 0.00 N ATOM 520 CZ ARG A 28 -4.310 -6.327 -6.747 1.00 0.00 C ATOM 521 NH1 ARG A 28 -4.278 -6.868 -7.983 1.00 0.00 N ATOM 522 NH2 ARG A 28 -4.246 -5.017 -6.587 1.00 0.00 N ATOM 0 H ARG A 28 -4.048 -11.035 -1.551 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.597 -11.795 -3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.179 -10.370 -4.739 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.591 -10.941 -5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.771 -9.329 -3.697 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.251 -8.491 -3.939 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.911 -8.968 -6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.520 -8.904 -5.858 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.429 -6.665 -4.741 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.328 -7.880 -8.098 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.204 -6.265 -8.802 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.271 -4.616 -5.650 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.172 -4.407 -7.401 1.00 0.00 H new ATOM 535 N MET A 29 -2.738 -13.645 -2.729 1.00 0.00 N ATOM 536 CA MET A 29 -1.965 -14.875 -2.775 1.00 0.00 C ATOM 537 C MET A 29 -2.817 -16.073 -2.350 1.00 0.00 C ATOM 538 O MET A 29 -2.757 -17.134 -2.969 1.00 0.00 O ATOM 539 CB MET A 29 -0.755 -14.753 -1.847 1.00 0.00 C ATOM 540 CG MET A 29 -1.135 -15.089 -0.404 1.00 0.00 C ATOM 541 SD MET A 29 0.286 -14.909 0.660 1.00 0.00 S ATOM 542 CE MET A 29 1.017 -16.528 0.478 1.00 0.00 C ATOM 0 H MET A 29 -3.310 -13.532 -1.892 1.00 0.00 H new ATOM 0 HA MET A 29 -1.632 -15.035 -3.800 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.035 -15.423 -2.184 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.356 -13.740 -1.895 1.00 0.00 H new ATOM 0 HG2 MET A 29 -1.937 -14.431 -0.068 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.515 -16.109 -0.348 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.923 -16.588 1.082 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.308 -17.287 0.810 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.267 -16.699 -0.569 1.00 0.00 H new ATOM 552 N HIS A 30 -3.591 -15.863 -1.295 1.00 0.00 N ATOM 553 CA HIS A 30 -4.453 -16.913 -0.779 1.00 0.00 C ATOM 554 C HIS A 30 -5.896 -16.650 -1.214 1.00 0.00 C ATOM 555 O HIS A 30 -6.817 -17.334 -0.769 1.00 0.00 O ATOM 556 CB HIS A 30 -4.306 -17.040 0.738 1.00 0.00 C ATOM 557 CG HIS A 30 -4.666 -18.404 1.277 1.00 0.00 C ATOM 558 ND1 HIS A 30 -5.412 -19.322 0.558 1.00 0.00 N ATOM 559 CD2 HIS A 30 -4.375 -18.996 2.471 1.00 0.00 C ATOM 560 CE1 HIS A 30 -5.557 -20.412 1.296 1.00 0.00 C ATOM 561 NE2 HIS A 30 -4.914 -20.208 2.482 1.00 0.00 N ATOM 0 H HIS A 30 -3.639 -14.982 -0.784 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.152 -17.874 -1.196 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.276 -16.812 1.013 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.938 -16.292 1.218 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -5.786 -19.183 -0.381 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.802 -18.553 3.272 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -6.091 -21.306 1.009 1.00 0.00 H new ATOM 569 N LEU A 31 -6.050 -15.658 -2.079 1.00 0.00 N ATOM 570 CA LEU A 31 -7.365 -15.298 -2.580 1.00 0.00 C ATOM 571 C LEU A 31 -7.878 -16.406 -3.501 1.00 0.00 C ATOM 572 O LEU A 31 -7.341 -17.513 -3.504 1.00 0.00 O ATOM 573 CB LEU A 31 -7.327 -13.918 -3.240 1.00 0.00 C ATOM 574 CG LEU A 31 -8.020 -12.789 -2.474 1.00 0.00 C ATOM 575 CD1 LEU A 31 -8.018 -11.492 -3.287 1.00 0.00 C ATOM 576 CD2 LEU A 31 -9.433 -13.198 -2.055 1.00 0.00 C ATOM 0 H LEU A 31 -5.285 -15.092 -2.446 1.00 0.00 H new ATOM 0 HA LEU A 31 -8.075 -15.214 -1.758 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -6.285 -13.639 -3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.785 -13.996 -4.226 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.455 -12.599 -1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.517 -10.706 -2.720 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.990 -11.194 -3.494 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.546 -11.651 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.903 -12.378 -1.512 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -10.022 -13.432 -2.942 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.382 -14.076 -1.412 1.00 0.00 H new ATOM 588 N ARG A 32 -8.910 -16.070 -4.260 1.00 0.00 N ATOM 589 CA ARG A 32 -9.501 -17.024 -5.184 1.00 0.00 C ATOM 590 C ARG A 32 -10.888 -16.550 -5.621 1.00 0.00 C ATOM 591 O ARG A 32 -11.899 -16.988 -5.075 1.00 0.00 O ATOM 592 CB ARG A 32 -9.622 -18.408 -4.543 1.00 0.00 C ATOM 593 CG ARG A 32 -8.572 -19.368 -5.109 1.00 0.00 C ATOM 594 CD ARG A 32 -9.024 -19.945 -6.453 1.00 0.00 C ATOM 595 NE ARG A 32 -10.146 -20.888 -6.245 1.00 0.00 N ATOM 596 CZ ARG A 32 -11.449 -20.545 -6.330 1.00 0.00 C ATOM 597 NH1 ARG A 32 -11.805 -19.275 -6.618 1.00 0.00 N ATOM 598 NH2 ARG A 32 -12.369 -21.469 -6.126 1.00 0.00 N ATOM 0 H ARG A 32 -9.352 -15.151 -4.255 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.846 -17.094 -6.053 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.499 -18.325 -3.463 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -10.620 -18.809 -4.720 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -7.625 -18.844 -5.234 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.396 -20.179 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.333 -19.139 -7.119 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -8.192 -20.457 -6.937 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.920 -21.858 -6.024 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.087 -18.567 -6.773 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.792 -19.024 -6.681 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.091 -22.426 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.358 -21.226 -6.187 1.00 0.00 H new ATOM 611 N GLN A 33 -10.891 -15.661 -6.603 1.00 0.00 N ATOM 612 CA GLN A 33 -12.138 -15.122 -7.121 1.00 0.00 C ATOM 613 C GLN A 33 -12.341 -15.555 -8.574 1.00 0.00 C ATOM 614 O GLN A 33 -12.427 -14.716 -9.469 1.00 0.00 O ATOM 615 CB GLN A 33 -12.171 -13.597 -6.994 1.00 0.00 C ATOM 616 CG GLN A 33 -10.852 -12.979 -7.463 1.00 0.00 C ATOM 617 CD GLN A 33 -9.978 -12.581 -6.272 1.00 0.00 C ATOM 618 OE1 GLN A 33 -10.088 -13.393 -5.224 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 -9.253 -11.602 -6.302 1.00 0.00 N flip ATOM 0 H GLN A 33 -10.050 -15.300 -7.054 1.00 0.00 H new ATOM 0 HA GLN A 33 -12.959 -15.522 -6.525 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.995 -13.197 -7.585 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.359 -13.319 -5.957 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.316 -13.691 -8.090 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.056 -12.102 -8.078 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -9.216 -11.020 -7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.683 -11.364 -5.490 1.00 0.00 H new ATOM 628 N TYR A 34 -12.412 -16.864 -8.763 1.00 0.00 N ATOM 629 CA TYR A 34 -12.603 -17.420 -10.091 1.00 0.00 C ATOM 630 C TYR A 34 -14.090 -17.514 -10.438 1.00 0.00 C ATOM 631 O TYR A 34 -14.531 -18.493 -11.036 1.00 0.00 O ATOM 632 CB TYR A 34 -12.012 -18.830 -10.049 1.00 0.00 C ATOM 633 CG TYR A 34 -12.974 -19.892 -9.514 1.00 0.00 C ATOM 634 CD1 TYR A 34 -13.940 -19.546 -8.592 1.00 0.00 C ATOM 635 CD2 TYR A 34 -12.874 -21.197 -9.953 1.00 0.00 C ATOM 636 CE1 TYR A 34 -14.846 -20.546 -8.088 1.00 0.00 C ATOM 637 CE2 TYR A 34 -13.779 -22.197 -9.448 1.00 0.00 C ATOM 638 CZ TYR A 34 -14.720 -21.822 -8.540 1.00 0.00 C ATOM 639 OH TYR A 34 -15.576 -22.767 -8.064 1.00 0.00 O ATOM 0 H TYR A 34 -12.341 -17.556 -8.017 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.126 -16.790 -10.842 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -11.699 -19.112 -11.054 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -11.117 -18.819 -9.427 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -14.017 -18.525 -8.248 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -12.118 -21.468 -10.675 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -15.608 -20.288 -7.367 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -13.712 -23.222 -9.783 1.00 0.00 H new ATOM 0 HH TYR A 34 -15.370 -23.632 -8.475 1.00 0.00 H new