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= -0.0528 X(o=-0.053,f=0) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.568 0.968 -11.574 1.00 0.00 N ATOM 457 CA ASP A 739 -3.031 0.189 -10.431 1.00 0.00 C ATOM 458 C ASP A 739 -3.942 1.024 -9.536 1.00 0.00 C ATOM 459 O ASP A 739 -5.040 0.598 -9.182 1.00 0.00 O ATOM 460 CB ASP A 739 -1.840 -0.329 -9.624 1.00 0.00 C ATOM 461 CG ASP A 739 -2.124 -1.666 -8.967 1.00 0.00 C ATOM 462 OD1 ASP A 739 -1.865 -2.708 -9.607 1.00 0.00 O ATOM 463 OD2 ASP A 739 -2.605 -1.672 -7.815 1.00 0.00 O ATOM 0 HA ASP A 739 -3.601 -0.659 -10.809 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -0.975 -0.426 -10.280 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.579 0.401 -8.858 1.00 0.00 H new ATOM 468 N ARG A 740 -3.478 2.217 -9.177 1.00 0.00 N ATOM 469 CA ARG A 740 -4.251 3.112 -8.323 1.00 0.00 C ATOM 470 C ARG A 740 -5.581 3.470 -8.977 1.00 0.00 C ATOM 471 O ARG A 740 -6.587 3.664 -8.293 1.00 0.00 O ATOM 472 CB ARG A 740 -3.456 4.384 -8.028 1.00 0.00 C ATOM 473 CG ARG A 740 -3.826 5.041 -6.708 1.00 0.00 C ATOM 474 CD ARG A 740 -3.662 6.551 -6.773 1.00 0.00 C ATOM 475 NE ARG A 740 -2.374 6.986 -6.239 1.00 0.00 N ATOM 476 CZ ARG A 740 -2.028 6.879 -4.957 1.00 0.00 C ATOM 477 NH1 ARG A 740 -2.872 6.355 -4.076 1.00 0.00 N ATOM 478 NH2 ARG A 740 -0.837 7.299 -4.556 1.00 0.00 N ATOM 0 H ARG A 740 -2.571 2.586 -9.464 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.454 2.595 -7.385 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.393 4.144 -8.019 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.615 5.098 -8.837 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.858 4.796 -6.455 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -3.199 4.640 -5.912 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -3.756 6.881 -7.807 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -4.466 7.027 -6.212 1.00 0.00 H new ATOM 0 HE ARG A 740 -1.700 7.396 -6.886 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -3.791 6.032 -4.380 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -2.602 6.276 -3.096 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -0.186 7.704 -5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -0.571 7.217 -3.575 1.00 0.00 H new ATOM 492 N LEU A 741 -5.582 3.553 -10.303 1.00 0.00 N ATOM 493 CA LEU A 741 -6.791 3.885 -11.045 1.00 0.00 C ATOM 494 C LEU A 741 -7.876 2.843 -10.803 1.00 0.00 C ATOM 495 O LEU A 741 -9.046 3.181 -10.619 1.00 0.00 O ATOM 496 CB LEU A 741 -6.487 3.988 -12.541 1.00 0.00 C ATOM 497 CG LEU A 741 -6.019 5.363 -13.015 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.203 5.240 -14.292 1.00 0.00 C ATOM 499 CD2 LEU A 741 -7.209 6.286 -13.228 1.00 0.00 C ATOM 0 H LEU A 741 -4.759 3.395 -10.885 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.153 4.850 -10.691 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.721 3.255 -12.791 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.384 3.715 -13.098 1.00 0.00 H new ATOM 0 HG LEU A 741 -5.382 5.794 -12.243 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.879 6.230 -14.613 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.330 4.615 -14.107 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -5.815 4.787 -15.072 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -6.857 7.261 -13.565 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.871 5.858 -13.981 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.753 6.401 -12.290 1.00 0.00 H new ATOM 511 N LEU A 742 -7.481 1.574 -10.800 1.00 0.00 N ATOM 512 CA LEU A 742 -8.420 0.482 -10.575 1.00 0.00 C ATOM 513 C LEU A 742 -9.133 0.653 -9.238 1.00 0.00 C ATOM 514 O LEU A 742 -10.314 0.332 -9.108 1.00 0.00 O ATOM 515 CB LEU A 742 -7.693 -0.863 -10.613 1.00 0.00 C ATOM 516 CG LEU A 742 -7.426 -1.417 -12.012 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.158 -2.257 -12.022 1.00 0.00 C ATOM 518 CD2 LEU A 742 -8.614 -2.235 -12.496 1.00 0.00 C ATOM 0 H LEU A 742 -6.517 1.277 -10.951 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.164 0.503 -11.371 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.741 -0.758 -10.093 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.282 -1.592 -10.057 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.285 -0.578 -12.693 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.985 -2.643 -13.027 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.311 -1.641 -11.719 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -6.268 -3.090 -11.328 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -8.407 -2.622 -13.494 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -8.786 -3.067 -11.813 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -9.502 -1.603 -12.529 1.00 0.00 H new ATOM 530 N GLN A 743 -8.408 1.163 -8.249 1.00 0.00 N ATOM 531 CA GLN A 743 -8.973 1.382 -6.925 1.00 0.00 C ATOM 532 C GLN A 743 -10.117 2.389 -6.986 1.00 0.00 C ATOM 533 O GLN A 743 -11.185 2.165 -6.420 1.00 0.00 O ATOM 534 CB GLN A 743 -7.893 1.874 -5.960 1.00 0.00 C ATOM 535 CG GLN A 743 -7.192 0.753 -5.209 1.00 0.00 C ATOM 536 CD GLN A 743 -6.065 0.131 -6.011 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.890 0.420 -5.780 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.418 -0.729 -6.959 1.00 0.00 N ATOM 0 H GLN A 743 -7.428 1.432 -8.340 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.366 0.433 -6.561 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.151 2.445 -6.518 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.344 2.556 -5.240 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.795 1.142 -4.271 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.919 -0.018 -4.952 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.404 -0.939 -7.116 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.703 -1.180 -7.530 1.00 0.00 H new ATOM 547 N ALA A 744 -9.883 3.501 -7.678 1.00 0.00 N ATOM 548 CA ALA A 744 -10.892 4.540 -7.814 1.00 0.00 C ATOM 549 C ALA A 744 -12.037 4.079 -8.707 1.00 0.00 C ATOM 550 O ALA A 744 -13.208 4.225 -8.356 1.00 0.00 O ATOM 551 CB ALA A 744 -10.268 5.814 -8.365 1.00 0.00 C ATOM 0 H ALA A 744 -9.003 3.703 -8.152 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.300 4.748 -6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.035 6.583 -8.461 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.490 6.161 -7.686 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.832 5.612 -9.343 1.00 0.00 H new ATOM 557 N LEU A 745 -11.693 3.520 -9.862 1.00 0.00 N ATOM 558 CA LEU A 745 -12.696 3.034 -10.802 1.00 0.00 C ATOM 559 C LEU A 745 -13.541 1.936 -10.164 1.00 0.00 C ATOM 560 O LEU A 745 -14.767 1.935 -10.283 1.00 0.00 O ATOM 561 CB LEU A 745 -12.026 2.505 -12.073 1.00 0.00 C ATOM 562 CG LEU A 745 -11.020 3.458 -12.724 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.894 2.678 -13.390 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.715 4.357 -13.734 1.00 0.00 C ATOM 0 H LEU A 745 -10.729 3.392 -10.169 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.347 3.867 -11.067 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.516 1.572 -11.834 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.801 2.268 -12.801 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.588 4.085 -11.944 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.190 3.374 -13.847 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.377 2.076 -12.643 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.308 2.025 -14.158 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.985 5.028 -14.187 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.176 3.745 -14.510 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.483 4.944 -13.231 1.00 0.00 H new ATOM 576 N MET A 746 -12.878 1.008 -9.485 1.00 0.00 N ATOM 577 CA MET A 746 -13.568 -0.093 -8.825 1.00 0.00 C ATOM 578 C MET A 746 -14.388 0.412 -7.642 1.00 0.00 C ATOM 579 O MET A 746 -15.422 -0.162 -7.300 1.00 0.00 O ATOM 580 CB MET A 746 -12.563 -1.145 -8.353 1.00 0.00 C ATOM 581 CG MET A 746 -11.879 -1.888 -9.490 1.00 0.00 C ATOM 582 SD MET A 746 -12.640 -3.486 -9.831 1.00 0.00 S ATOM 583 CE MET A 746 -13.407 -3.165 -11.417 1.00 0.00 C ATOM 0 H MET A 746 -11.864 0.996 -9.377 1.00 0.00 H new ATOM 0 HA MET A 746 -14.246 -0.549 -9.547 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.804 -0.660 -7.739 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.076 -1.866 -7.716 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.911 -1.275 -10.391 1.00 0.00 H new ATOM 0 HG3 MET A 746 -10.828 -2.036 -9.242 1.00 0.00 H new ATOM 0 HE1 MET A 746 -13.920 -4.063 -11.762 1.00 0.00 H new ATOM 0 HE2 MET A 746 -14.127 -2.353 -11.315 1.00 0.00 H new ATOM 0 HE3 MET A 746 -12.642 -2.884 -12.141 1.00 0.00 H new ATOM 593 N ASP A 747 -13.918 1.489 -7.018 1.00 0.00 N ATOM 594 CA ASP A 747 -14.608 2.070 -5.873 1.00 0.00 C ATOM 595 C ASP A 747 -16.005 2.542 -6.264 1.00 0.00 C ATOM 596 O ASP A 747 -16.984 2.252 -5.578 1.00 0.00 O ATOM 597 CB ASP A 747 -13.802 3.239 -5.302 1.00 0.00 C ATOM 598 CG ASP A 747 -14.432 3.820 -4.052 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.584 4.295 -4.133 1.00 0.00 O ATOM 600 OD2 ASP A 747 -13.772 3.801 -2.991 1.00 0.00 O ATOM 0 H ASP A 747 -13.063 1.976 -7.287 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.704 1.299 -5.109 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.791 2.902 -5.073 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.714 4.020 -6.058 1.00 0.00 H new