USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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 743 GLN : amide:sc= -0.483 X(o=-0.48,f=0) USER MOD Single : A 746 MET CE :methyl 155:sc= -0.0216 (180deg=-0.644) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.804 0.694 -11.614 1.00 0.00 N ATOM 457 CA ASP A 739 -3.179 -0.014 -10.395 1.00 0.00 C ATOM 458 C ASP A 739 -3.976 0.892 -9.462 1.00 0.00 C ATOM 459 O ASP A 739 -5.060 0.530 -9.007 1.00 0.00 O ATOM 460 CB ASP A 739 -1.931 -0.534 -9.677 1.00 0.00 C ATOM 461 CG ASP A 739 -2.258 -1.597 -8.645 1.00 0.00 C ATOM 462 OD1 ASP A 739 -3.072 -2.492 -8.954 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.698 -1.532 -7.529 1.00 0.00 O ATOM 0 HA ASP A 739 -3.807 -0.859 -10.675 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.238 -0.945 -10.411 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.423 0.298 -9.189 1.00 0.00 H new ATOM 468 N ARG A 740 -3.433 2.072 -9.184 1.00 0.00 N ATOM 469 CA ARG A 740 -4.099 3.029 -8.308 1.00 0.00 C ATOM 470 C ARG A 740 -5.427 3.474 -8.907 1.00 0.00 C ATOM 471 O ARG A 740 -6.417 3.639 -8.195 1.00 0.00 O ATOM 472 CB ARG A 740 -3.200 4.243 -8.065 1.00 0.00 C ATOM 473 CG ARG A 740 -2.245 4.069 -6.895 1.00 0.00 C ATOM 474 CD ARG A 740 -0.970 3.359 -7.317 1.00 0.00 C ATOM 475 NE ARG A 740 0.205 3.888 -6.627 1.00 0.00 N ATOM 476 CZ ARG A 740 0.417 3.759 -5.320 1.00 0.00 C ATOM 477 NH1 ARG A 740 -0.463 3.122 -4.556 1.00 0.00 N ATOM 478 NH2 ARG A 740 1.512 4.269 -4.772 1.00 0.00 N ATOM 0 H ARG A 740 -2.536 2.388 -9.551 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.296 2.539 -7.355 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.623 4.444 -8.968 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.825 5.118 -7.886 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -1.998 5.045 -6.478 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.735 3.500 -6.105 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -1.063 2.293 -7.110 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -0.836 3.464 -8.394 1.00 0.00 H new ATOM 0 HE ARG A 740 0.903 4.385 -7.180 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -1.308 2.728 -4.971 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -0.294 3.027 -3.555 1.00 0.00 H new ATOM 0 HH21 ARG A 740 2.192 4.760 -5.353 1.00 0.00 H new ATOM 0 HH22 ARG A 740 1.674 4.170 -3.770 1.00 0.00 H new ATOM 492 N LEU A 741 -5.443 3.663 -10.223 1.00 0.00 N ATOM 493 CA LEU A 741 -6.652 4.082 -10.917 1.00 0.00 C ATOM 494 C LEU A 741 -7.763 3.056 -10.726 1.00 0.00 C ATOM 495 O LEU A 741 -8.937 3.410 -10.608 1.00 0.00 O ATOM 496 CB LEU A 741 -6.370 4.278 -12.409 1.00 0.00 C ATOM 497 CG LEU A 741 -7.437 5.062 -13.173 1.00 0.00 C ATOM 498 CD1 LEU A 741 -7.460 6.515 -12.719 1.00 0.00 C ATOM 499 CD2 LEU A 741 -7.190 4.975 -14.672 1.00 0.00 C ATOM 0 H LEU A 741 -4.632 3.532 -10.828 1.00 0.00 H new ATOM 0 HA LEU A 741 -6.978 5.032 -10.492 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.415 4.793 -12.518 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -6.259 3.298 -12.874 1.00 0.00 H new ATOM 0 HG LEU A 741 -8.410 4.620 -12.958 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -8.226 7.057 -13.274 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -7.684 6.560 -11.653 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.487 6.970 -12.905 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -7.959 5.539 -15.201 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -6.210 5.392 -14.904 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.224 3.932 -14.986 1.00 0.00 H new ATOM 511 N LEU A 742 -7.383 1.784 -10.689 1.00 0.00 N ATOM 512 CA LEU A 742 -8.345 0.705 -10.502 1.00 0.00 C ATOM 513 C LEU A 742 -9.080 0.869 -9.177 1.00 0.00 C ATOM 514 O LEU A 742 -10.258 0.534 -9.062 1.00 0.00 O ATOM 515 CB LEU A 742 -7.637 -0.653 -10.547 1.00 0.00 C ATOM 516 CG LEU A 742 -7.632 -1.338 -11.915 1.00 0.00 C ATOM 517 CD1 LEU A 742 -9.047 -1.709 -12.329 1.00 0.00 C ATOM 518 CD2 LEU A 742 -6.988 -0.438 -12.958 1.00 0.00 C ATOM 0 H LEU A 742 -6.416 1.475 -10.786 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.073 0.749 -11.312 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.605 -0.518 -10.222 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.114 -1.318 -9.827 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.045 -2.253 -11.841 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -9.025 -2.195 -13.304 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -9.475 -2.390 -11.593 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -9.657 -0.808 -12.387 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -6.993 -0.941 -13.925 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -7.549 0.494 -13.031 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -5.960 -0.221 -12.667 1.00 0.00 H new ATOM 530 N GLN A 743 -8.375 1.395 -8.180 1.00 0.00 N ATOM 531 CA GLN A 743 -8.961 1.610 -6.865 1.00 0.00 C ATOM 532 C GLN A 743 -10.143 2.571 -6.953 1.00 0.00 C ATOM 533 O GLN A 743 -11.208 2.315 -6.394 1.00 0.00 O ATOM 534 CB GLN A 743 -7.910 2.158 -5.896 1.00 0.00 C ATOM 535 CG GLN A 743 -7.791 1.357 -4.610 1.00 0.00 C ATOM 536 CD GLN A 743 -6.703 0.305 -4.676 1.00 0.00 C ATOM 537 OE1 GLN A 743 -5.960 0.102 -3.716 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.604 -0.374 -5.814 1.00 0.00 N ATOM 0 H GLN A 743 -7.399 1.679 -8.259 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.320 0.651 -6.491 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -6.941 2.174 -6.395 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.159 3.190 -5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -7.585 2.035 -3.782 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.745 0.875 -4.397 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.241 -0.173 -6.585 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.891 -1.096 -5.917 1.00 0.00 H new ATOM 547 N ALA A 744 -9.946 3.678 -7.664 1.00 0.00 N ATOM 548 CA ALA A 744 -10.993 4.675 -7.829 1.00 0.00 C ATOM 549 C ALA A 744 -12.111 4.154 -8.724 1.00 0.00 C ATOM 550 O ALA A 744 -13.290 4.260 -8.387 1.00 0.00 O ATOM 551 CB ALA A 744 -10.414 5.962 -8.396 1.00 0.00 C ATOM 0 H ALA A 744 -9.070 3.905 -8.134 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.418 4.885 -6.847 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.209 6.698 -8.514 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.657 6.351 -7.715 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.960 5.760 -9.366 1.00 0.00 H new ATOM 557 N LEU A 745 -11.733 3.586 -9.865 1.00 0.00 N ATOM 558 CA LEU A 745 -12.707 3.045 -10.806 1.00 0.00 C ATOM 559 C LEU A 745 -13.538 1.951 -10.146 1.00 0.00 C ATOM 560 O LEU A 745 -14.765 1.943 -10.249 1.00 0.00 O ATOM 561 CB LEU A 745 -11.999 2.488 -12.046 1.00 0.00 C ATOM 562 CG LEU A 745 -11.015 3.446 -12.722 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.891 2.673 -13.398 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.740 4.327 -13.730 1.00 0.00 C ATOM 0 H LEU A 745 -10.761 3.489 -10.160 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.372 3.853 -11.112 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.462 1.583 -11.762 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.755 2.195 -12.775 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.576 4.086 -11.956 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.203 3.372 -13.872 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.355 2.085 -12.653 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.310 2.008 -14.153 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.027 5.003 -14.202 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.206 3.701 -14.491 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.507 4.909 -13.219 1.00 0.00 H new ATOM 576 N MET A 746 -12.863 1.030 -9.467 1.00 0.00 N ATOM 577 CA MET A 746 -13.539 -0.068 -8.787 1.00 0.00 C ATOM 578 C MET A 746 -14.377 0.452 -7.623 1.00 0.00 C ATOM 579 O MET A 746 -15.399 -0.138 -7.270 1.00 0.00 O ATOM 580 CB MET A 746 -12.520 -1.090 -8.282 1.00 0.00 C ATOM 581 CG MET A 746 -11.912 -1.938 -9.386 1.00 0.00 C ATOM 582 SD MET A 746 -11.625 -3.643 -8.874 1.00 0.00 S ATOM 583 CE MET A 746 -9.835 -3.693 -8.848 1.00 0.00 C ATOM 0 H MET A 746 -11.847 1.022 -9.373 1.00 0.00 H new ATOM 0 HA MET A 746 -14.202 -0.554 -9.503 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.722 -0.566 -7.756 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.003 -1.745 -7.557 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.574 -1.929 -10.252 1.00 0.00 H new ATOM 0 HG3 MET A 746 -10.968 -1.494 -9.702 1.00 0.00 H new ATOM 0 HE1 MET A 746 -9.503 -4.470 -8.160 1.00 0.00 H new ATOM 0 HE2 MET A 746 -9.463 -3.911 -9.849 1.00 0.00 H new ATOM 0 HE3 MET A 746 -9.449 -2.728 -8.519 1.00 0.00 H new ATOM 593 N ASP A 747 -13.940 1.558 -7.027 1.00 0.00 N ATOM 594 CA ASP A 747 -14.652 2.153 -5.903 1.00 0.00 C ATOM 595 C ASP A 747 -16.059 2.576 -6.314 1.00 0.00 C ATOM 596 O ASP A 747 -17.033 2.290 -5.616 1.00 0.00 O ATOM 597 CB ASP A 747 -13.881 3.359 -5.363 1.00 0.00 C ATOM 598 CG ASP A 747 -14.538 3.964 -4.137 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.334 3.258 -3.482 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.256 5.141 -3.833 1.00 0.00 O ATOM 0 H ASP A 747 -13.096 2.059 -7.305 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.732 1.402 -5.117 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.864 3.055 -5.114 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.805 4.117 -6.143 1.00 0.00 H new