USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=0 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=-0.00706 X(o=-0.0071,f=-0.022) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.727 0.879 -11.567 1.00 0.00 N ATOM 457 CA ASP A 739 -2.948 0.171 -10.311 1.00 0.00 C ATOM 458 C ASP A 739 -3.822 0.992 -9.369 1.00 0.00 C ATOM 459 O ASP A 739 -4.846 0.513 -8.881 1.00 0.00 O ATOM 460 CB ASP A 739 -1.611 -0.146 -9.638 1.00 0.00 C ATOM 461 CG ASP A 739 -1.622 -1.489 -8.933 1.00 0.00 C ATOM 462 OD1 ASP A 739 -1.531 -2.524 -9.627 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.722 -1.505 -7.689 1.00 0.00 O ATOM 0 HA ASP A 739 -3.465 -0.762 -10.536 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -0.819 -0.139 -10.387 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.375 0.637 -8.918 1.00 0.00 H new ATOM 468 N ARG A 740 -3.412 2.231 -9.118 1.00 0.00 N ATOM 469 CA ARG A 740 -4.158 3.118 -8.233 1.00 0.00 C ATOM 470 C ARG A 740 -5.482 3.529 -8.868 1.00 0.00 C ATOM 471 O ARG A 740 -6.495 3.668 -8.182 1.00 0.00 O ATOM 472 CB ARG A 740 -3.329 4.360 -7.903 1.00 0.00 C ATOM 473 CG ARG A 740 -3.527 4.862 -6.482 1.00 0.00 C ATOM 474 CD ARG A 740 -3.418 6.377 -6.407 1.00 0.00 C ATOM 475 NE ARG A 740 -3.614 6.873 -5.047 1.00 0.00 N ATOM 476 CZ ARG A 740 -3.884 8.144 -4.752 1.00 0.00 C ATOM 477 NH1 ARG A 740 -3.991 9.048 -5.718 1.00 0.00 N ATOM 478 NH2 ARG A 740 -4.047 8.510 -3.489 1.00 0.00 N ATOM 0 H ARG A 740 -2.568 2.643 -9.515 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.370 2.577 -7.311 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.274 4.134 -8.056 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.589 5.156 -8.601 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.505 4.548 -6.117 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.782 4.410 -5.828 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -2.438 6.688 -6.769 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -4.159 6.827 -7.067 1.00 0.00 H new ATOM 0 HE ARG A 740 -3.540 6.207 -4.278 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -3.866 8.771 -6.692 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -4.198 10.020 -5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -3.966 7.819 -2.743 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -4.254 9.483 -3.263 1.00 0.00 H new ATOM 492 N LEU A 741 -5.469 3.720 -10.183 1.00 0.00 N ATOM 493 CA LEU A 741 -6.672 4.112 -10.907 1.00 0.00 C ATOM 494 C LEU A 741 -7.761 3.056 -10.752 1.00 0.00 C ATOM 495 O LEU A 741 -8.938 3.382 -10.593 1.00 0.00 O ATOM 496 CB LEU A 741 -6.355 4.327 -12.389 1.00 0.00 C ATOM 497 CG LEU A 741 -6.179 5.788 -12.808 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.139 6.472 -11.934 1.00 0.00 C ATOM 499 CD2 LEU A 741 -5.787 5.878 -14.276 1.00 0.00 C ATOM 0 H LEU A 741 -4.641 3.610 -10.768 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.035 5.049 -10.485 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.443 3.783 -12.632 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.156 3.888 -12.984 1.00 0.00 H new ATOM 0 HG LEU A 741 -7.131 6.302 -12.674 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -5.027 7.510 -12.247 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -5.460 6.439 -10.893 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -4.183 5.958 -12.035 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.666 6.924 -14.557 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -4.847 5.349 -14.435 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -6.566 5.426 -14.889 1.00 0.00 H new ATOM 511 N LEU A 742 -7.360 1.790 -10.792 1.00 0.00 N ATOM 512 CA LEU A 742 -8.303 0.686 -10.649 1.00 0.00 C ATOM 513 C LEU A 742 -9.044 0.781 -9.321 1.00 0.00 C ATOM 514 O LEU A 742 -10.229 0.459 -9.236 1.00 0.00 O ATOM 515 CB LEU A 742 -7.571 -0.655 -10.747 1.00 0.00 C ATOM 516 CG LEU A 742 -7.294 -1.140 -12.171 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.124 -2.111 -12.185 1.00 0.00 C ATOM 518 CD2 LEU A 742 -8.536 -1.790 -12.761 1.00 0.00 C ATOM 0 H LEU A 742 -6.390 1.503 -10.922 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.031 0.751 -11.458 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.622 -0.573 -10.217 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.161 -1.412 -10.230 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.031 -0.279 -12.785 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.941 -2.446 -13.206 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.233 -1.613 -11.801 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -6.358 -2.971 -11.558 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -8.322 -2.130 -13.774 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -8.828 -2.642 -12.147 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -9.349 -1.065 -12.785 1.00 0.00 H new ATOM 530 N GLN A 743 -8.338 1.229 -8.288 1.00 0.00 N ATOM 531 CA GLN A 743 -8.933 1.371 -6.966 1.00 0.00 C ATOM 532 C GLN A 743 -10.078 2.377 -6.996 1.00 0.00 C ATOM 533 O GLN A 743 -11.158 2.120 -6.464 1.00 0.00 O ATOM 534 CB GLN A 743 -7.876 1.810 -5.950 1.00 0.00 C ATOM 535 CG GLN A 743 -7.196 0.651 -5.240 1.00 0.00 C ATOM 536 CD GLN A 743 -6.146 -0.024 -6.101 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.955 0.264 -5.985 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.585 -0.927 -6.970 1.00 0.00 N ATOM 0 H GLN A 743 -7.356 1.499 -8.341 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.330 0.402 -6.665 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.120 2.407 -6.460 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.344 2.456 -5.207 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.731 1.014 -4.323 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.947 -0.083 -4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.582 -1.133 -7.031 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.925 -1.414 -7.576 1.00 0.00 H new ATOM 547 N ALA A 744 -9.835 3.526 -7.621 1.00 0.00 N ATOM 548 CA ALA A 744 -10.845 4.569 -7.720 1.00 0.00 C ATOM 549 C ALA A 744 -11.972 4.154 -8.660 1.00 0.00 C ATOM 550 O ALA A 744 -13.150 4.278 -8.325 1.00 0.00 O ATOM 551 CB ALA A 744 -10.216 5.873 -8.189 1.00 0.00 C ATOM 0 H ALA A 744 -8.946 3.756 -8.066 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.271 4.722 -6.729 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -10.984 6.643 -8.258 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.452 6.185 -7.477 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.761 5.726 -9.168 1.00 0.00 H new ATOM 557 N LEU A 745 -11.604 3.659 -9.837 1.00 0.00 N ATOM 558 CA LEU A 745 -12.587 3.224 -10.822 1.00 0.00 C ATOM 559 C LEU A 745 -13.435 2.087 -10.264 1.00 0.00 C ATOM 560 O LEU A 745 -14.658 2.082 -10.410 1.00 0.00 O ATOM 561 CB LEU A 745 -11.890 2.773 -12.110 1.00 0.00 C ATOM 562 CG LEU A 745 -10.877 3.768 -12.685 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.726 3.034 -13.357 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.558 4.708 -13.668 1.00 0.00 C ATOM 0 H LEU A 745 -10.634 3.549 -10.132 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.238 4.068 -11.051 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.379 1.830 -11.917 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.650 2.575 -12.866 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.471 4.360 -11.865 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.018 3.758 -13.759 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.222 2.401 -12.627 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.112 2.416 -14.168 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.825 5.409 -14.068 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -11.990 4.130 -14.484 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.347 5.260 -13.157 1.00 0.00 H new ATOM 576 N MET A 746 -12.779 1.126 -9.621 1.00 0.00 N ATOM 577 CA MET A 746 -13.473 -0.014 -9.037 1.00 0.00 C ATOM 578 C MET A 746 -14.316 0.418 -7.842 1.00 0.00 C ATOM 579 O MET A 746 -15.349 -0.185 -7.549 1.00 0.00 O ATOM 580 CB MET A 746 -12.469 -1.085 -8.608 1.00 0.00 C ATOM 581 CG MET A 746 -11.757 -1.755 -9.772 1.00 0.00 C ATOM 582 SD MET A 746 -12.772 -3.009 -10.578 1.00 0.00 S ATOM 583 CE MET A 746 -11.716 -4.447 -10.430 1.00 0.00 C ATOM 0 H MET A 746 -11.767 1.115 -9.492 1.00 0.00 H new ATOM 0 HA MET A 746 -14.136 -0.432 -9.795 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.726 -0.632 -7.951 1.00 0.00 H new ATOM 0 HB3 MET A 746 -12.989 -1.845 -8.025 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.473 -0.998 -10.503 1.00 0.00 H new ATOM 0 HG3 MET A 746 -10.836 -2.214 -9.414 1.00 0.00 H new ATOM 0 HE1 MET A 746 -12.207 -5.308 -10.884 1.00 0.00 H new ATOM 0 HE2 MET A 746 -10.771 -4.258 -10.939 1.00 0.00 H new ATOM 0 HE3 MET A 746 -11.526 -4.652 -9.376 1.00 0.00 H new ATOM 593 N ASP A 747 -13.870 1.465 -7.155 1.00 0.00 N ATOM 594 CA ASP A 747 -14.587 1.976 -5.992 1.00 0.00 C ATOM 595 C ASP A 747 -15.987 2.441 -6.377 1.00 0.00 C ATOM 596 O ASP A 747 -16.953 2.197 -5.654 1.00 0.00 O ATOM 597 CB ASP A 747 -13.810 3.130 -5.355 1.00 0.00 C ATOM 598 CG ASP A 747 -14.469 3.638 -4.087 1.00 0.00 C ATOM 599 OD1 ASP A 747 -14.683 2.826 -3.162 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.770 4.849 -4.017 1.00 0.00 O ATOM 0 H ASP A 747 -13.017 1.975 -7.383 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.680 1.166 -5.268 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.796 2.801 -5.128 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.727 3.948 -6.071 1.00 0.00 H new