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= -0.0331 X(o=-0.033,f=-0.033) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.390 0.838 -11.482 1.00 0.00 N ATOM 457 CA ASP A 739 -3.231 0.010 -10.626 1.00 0.00 C ATOM 458 C ASP A 739 -4.101 0.873 -9.718 1.00 0.00 C ATOM 459 O ASP A 739 -5.210 0.485 -9.353 1.00 0.00 O ATOM 460 CB ASP A 739 -2.368 -0.930 -9.782 1.00 0.00 C ATOM 461 CG ASP A 739 -1.950 -2.171 -10.544 1.00 0.00 C ATOM 462 OD1 ASP A 739 -2.841 -2.879 -11.060 1.00 0.00 O ATOM 463 OD2 ASP A 739 -0.732 -2.439 -10.623 1.00 0.00 O ATOM 0 HA ASP A 739 -3.883 -0.584 -11.266 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.479 -0.397 -9.445 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.921 -1.224 -8.890 1.00 0.00 H new ATOM 468 N ARG A 740 -3.590 2.045 -9.356 1.00 0.00 N ATOM 469 CA ARG A 740 -4.322 2.963 -8.491 1.00 0.00 C ATOM 470 C ARG A 740 -5.652 3.362 -9.122 1.00 0.00 C ATOM 471 O ARG A 740 -6.647 3.562 -8.423 1.00 0.00 O ATOM 472 CB ARG A 740 -3.483 4.213 -8.211 1.00 0.00 C ATOM 473 CG ARG A 740 -3.968 5.014 -7.013 1.00 0.00 C ATOM 474 CD ARG A 740 -3.337 4.520 -5.721 1.00 0.00 C ATOM 475 NE ARG A 740 -1.922 4.872 -5.634 1.00 0.00 N ATOM 476 CZ ARG A 740 -1.478 6.099 -5.375 1.00 0.00 C ATOM 477 NH1 ARG A 740 -2.333 7.095 -5.179 1.00 0.00 N ATOM 478 NH2 ARG A 740 -0.174 6.333 -5.313 1.00 0.00 N ATOM 0 H ARG A 740 -2.672 2.381 -9.648 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.525 2.451 -7.550 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.448 3.916 -8.044 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.493 4.853 -9.094 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -3.728 6.067 -7.157 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -5.053 4.941 -6.940 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -3.870 4.947 -4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -3.446 3.437 -5.655 1.00 0.00 H new ATOM 0 HE ARG A 740 -1.234 4.134 -5.780 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -3.337 6.922 -5.227 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -1.986 8.033 -4.981 1.00 0.00 H new ATOM 0 HH21 ARG A 740 0.488 5.572 -5.464 1.00 0.00 H new ATOM 0 HH22 ARG A 740 0.166 7.274 -5.114 1.00 0.00 H new ATOM 492 N LEU A 741 -5.665 3.471 -10.446 1.00 0.00 N ATOM 493 CA LEU A 741 -6.876 3.844 -11.169 1.00 0.00 C ATOM 494 C LEU A 741 -7.989 2.832 -10.918 1.00 0.00 C ATOM 495 O LEU A 741 -9.143 3.204 -10.705 1.00 0.00 O ATOM 496 CB LEU A 741 -6.590 3.945 -12.668 1.00 0.00 C ATOM 497 CG LEU A 741 -5.611 5.050 -13.068 1.00 0.00 C ATOM 498 CD1 LEU A 741 -4.926 4.706 -14.380 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.331 6.386 -13.172 1.00 0.00 C ATOM 0 H LEU A 741 -4.852 3.307 -11.040 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.204 4.817 -10.804 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -6.195 2.989 -13.012 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.532 4.108 -13.192 1.00 0.00 H new ATOM 0 HG LEU A 741 -4.847 5.131 -12.295 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.233 5.503 -14.649 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.377 3.771 -14.270 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -5.675 4.597 -15.164 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.620 7.161 -13.457 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.116 6.319 -13.925 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -6.774 6.637 -12.208 1.00 0.00 H new ATOM 511 N LEU A 742 -7.634 1.552 -10.938 1.00 0.00 N ATOM 512 CA LEU A 742 -8.604 0.487 -10.706 1.00 0.00 C ATOM 513 C LEU A 742 -9.280 0.663 -9.352 1.00 0.00 C ATOM 514 O LEU A 742 -10.459 0.349 -9.189 1.00 0.00 O ATOM 515 CB LEU A 742 -7.921 -0.880 -10.776 1.00 0.00 C ATOM 516 CG LEU A 742 -7.643 -1.393 -12.190 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.586 -0.535 -12.870 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.206 -2.849 -12.151 1.00 0.00 C ATOM 0 H LEU A 742 -6.683 1.227 -11.112 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.364 0.542 -11.485 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.977 -0.826 -10.233 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.545 -1.608 -10.258 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.564 -1.326 -12.769 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.401 -0.914 -13.875 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -6.937 0.495 -12.930 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -5.662 -0.570 -12.293 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.012 -3.198 -13.165 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -6.297 -2.940 -11.556 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -7.995 -3.454 -11.704 1.00 0.00 H new ATOM 530 N GLN A 743 -8.526 1.173 -8.384 1.00 0.00 N ATOM 531 CA GLN A 743 -9.053 1.396 -7.044 1.00 0.00 C ATOM 532 C GLN A 743 -10.182 2.421 -7.074 1.00 0.00 C ATOM 533 O GLN A 743 -11.242 2.210 -6.486 1.00 0.00 O ATOM 534 CB GLN A 743 -7.940 1.872 -6.109 1.00 0.00 C ATOM 535 CG GLN A 743 -6.728 0.955 -6.087 1.00 0.00 C ATOM 536 CD GLN A 743 -7.087 -0.477 -5.735 1.00 0.00 C ATOM 537 OE1 GLN A 743 -7.319 -0.802 -4.572 1.00 0.00 O ATOM 538 NE2 GLN A 743 -7.131 -1.339 -6.744 1.00 0.00 N ATOM 0 H GLN A 743 -7.549 1.439 -8.503 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.450 0.452 -6.671 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.624 2.870 -6.413 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.338 1.958 -5.098 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.244 0.975 -7.063 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -6.004 1.332 -5.365 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -6.931 -1.024 -7.693 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -7.365 -2.316 -6.570 1.00 0.00 H new ATOM 547 N ALA A 744 -9.947 3.533 -7.766 1.00 0.00 N ATOM 548 CA ALA A 744 -10.943 4.588 -7.874 1.00 0.00 C ATOM 549 C ALA A 744 -12.115 4.149 -8.743 1.00 0.00 C ATOM 550 O ALA A 744 -13.276 4.312 -8.367 1.00 0.00 O ATOM 551 CB ALA A 744 -10.311 5.854 -8.433 1.00 0.00 C ATOM 0 H ALA A 744 -9.075 3.724 -8.259 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.326 4.798 -6.875 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.067 6.635 -8.509 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.512 6.185 -7.770 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.900 5.650 -9.422 1.00 0.00 H new ATOM 557 N LEU A 745 -11.804 3.590 -9.908 1.00 0.00 N ATOM 558 CA LEU A 745 -12.835 3.123 -10.830 1.00 0.00 C ATOM 559 C LEU A 745 -13.691 2.044 -10.176 1.00 0.00 C ATOM 560 O LEU A 745 -14.918 2.072 -10.263 1.00 0.00 O ATOM 561 CB LEU A 745 -12.199 2.581 -12.113 1.00 0.00 C ATOM 562 CG LEU A 745 -11.186 3.513 -12.782 1.00 0.00 C ATOM 563 CD1 LEU A 745 -10.105 2.708 -13.493 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.886 4.445 -13.757 1.00 0.00 C ATOM 0 H LEU A 745 -10.849 3.449 -10.236 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.474 3.969 -11.084 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.704 1.637 -11.884 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.992 2.360 -12.827 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.710 4.116 -12.009 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.394 3.388 -13.962 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.584 2.081 -12.770 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.563 2.078 -14.256 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.152 5.101 -14.224 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.388 3.857 -14.525 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.621 5.046 -13.222 1.00 0.00 H new ATOM 576 N MET A 746 -13.033 1.094 -9.520 1.00 0.00 N ATOM 577 CA MET A 746 -13.733 0.005 -8.848 1.00 0.00 C ATOM 578 C MET A 746 -14.506 0.521 -7.637 1.00 0.00 C ATOM 579 O MET A 746 -15.528 -0.048 -7.254 1.00 0.00 O ATOM 580 CB MET A 746 -12.743 -1.075 -8.413 1.00 0.00 C ATOM 581 CG MET A 746 -12.101 -1.817 -9.575 1.00 0.00 C ATOM 582 SD MET A 746 -10.690 -2.816 -9.066 1.00 0.00 S ATOM 583 CE MET A 746 -10.878 -4.238 -10.137 1.00 0.00 C ATOM 0 H MET A 746 -12.017 1.056 -9.439 1.00 0.00 H new ATOM 0 HA MET A 746 -14.443 -0.427 -9.553 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.960 -0.616 -7.809 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.259 -1.793 -7.775 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.845 -2.459 -10.046 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.779 -1.097 -10.327 1.00 0.00 H new ATOM 0 HE1 MET A 746 -10.076 -4.950 -9.941 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.840 -4.713 -9.945 1.00 0.00 H new ATOM 0 HE3 MET A 746 -10.832 -3.918 -11.178 1.00 0.00 H new ATOM 593 N ASP A 747 -14.011 1.601 -7.039 1.00 0.00 N ATOM 594 CA ASP A 747 -14.658 2.190 -5.872 1.00 0.00 C ATOM 595 C ASP A 747 -16.060 2.681 -6.215 1.00 0.00 C ATOM 596 O ASP A 747 -16.997 2.504 -5.436 1.00 0.00 O ATOM 597 CB ASP A 747 -13.818 3.348 -5.331 1.00 0.00 C ATOM 598 CG ASP A 747 -14.406 3.947 -4.066 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.466 4.601 -4.155 1.00 0.00 O ATOM 600 OD2 ASP A 747 -13.805 3.760 -2.987 1.00 0.00 O ATOM 0 H ASP A 747 -13.166 2.085 -7.343 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.742 1.419 -5.106 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.807 2.996 -5.127 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.738 4.123 -6.094 1.00 0.00 H new