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 X(o=0,f=-0.16) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.548 0.899 -11.594 1.00 0.00 N ATOM 457 CA ASP A 739 -3.071 0.059 -10.523 1.00 0.00 C ATOM 458 C ASP A 739 -3.945 0.871 -9.571 1.00 0.00 C ATOM 459 O ASP A 739 -5.070 0.480 -9.260 1.00 0.00 O ATOM 460 CB ASP A 739 -1.923 -0.591 -9.748 1.00 0.00 C ATOM 461 CG ASP A 739 -0.848 0.406 -9.361 1.00 0.00 C ATOM 462 OD1 ASP A 739 -0.198 0.962 -10.273 1.00 0.00 O ATOM 463 OD2 ASP A 739 -0.655 0.630 -8.148 1.00 0.00 O ATOM 0 HA ASP A 739 -3.683 -0.721 -10.975 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -2.317 -1.063 -8.848 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.480 -1.381 -10.355 1.00 0.00 H new ATOM 468 N ARG A 740 -3.420 2.002 -9.113 1.00 0.00 N ATOM 469 CA ARG A 740 -4.155 2.868 -8.198 1.00 0.00 C ATOM 470 C ARG A 740 -5.446 3.366 -8.840 1.00 0.00 C ATOM 471 O ARG A 740 -6.442 3.594 -8.155 1.00 0.00 O ATOM 472 CB ARG A 740 -3.287 4.057 -7.780 1.00 0.00 C ATOM 473 CG ARG A 740 -2.480 3.806 -6.517 1.00 0.00 C ATOM 474 CD ARG A 740 -1.408 4.866 -6.320 1.00 0.00 C ATOM 475 NE ARG A 740 -1.873 5.963 -5.474 1.00 0.00 N ATOM 476 CZ ARG A 740 -1.083 6.930 -5.014 1.00 0.00 C ATOM 477 NH1 ARG A 740 0.210 6.940 -5.316 1.00 0.00 N ATOM 478 NH2 ARG A 740 -1.585 7.889 -4.251 1.00 0.00 N ATOM 0 H ARG A 740 -2.490 2.340 -9.360 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.412 2.286 -7.313 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.605 4.303 -8.594 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.926 4.927 -7.626 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -3.146 3.796 -5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.014 2.822 -6.571 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -0.526 4.410 -5.871 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -1.104 5.260 -7.290 1.00 0.00 H new ATOM 0 HE ARG A 740 -2.861 5.989 -5.221 1.00 0.00 H new ATOM 0 HH11 ARG A 740 0.602 6.204 -5.903 1.00 0.00 H new ATOM 0 HH12 ARG A 740 0.811 7.684 -4.961 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -2.577 7.887 -4.016 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -0.979 8.630 -3.899 1.00 0.00 H new ATOM 492 N LEU A 741 -5.421 3.527 -10.159 1.00 0.00 N ATOM 493 CA LEU A 741 -6.594 3.994 -10.890 1.00 0.00 C ATOM 494 C LEU A 741 -7.737 2.994 -10.764 1.00 0.00 C ATOM 495 O LEU A 741 -8.894 3.376 -10.601 1.00 0.00 O ATOM 496 CB LEU A 741 -6.247 4.220 -12.364 1.00 0.00 C ATOM 497 CG LEU A 741 -6.665 5.578 -12.927 1.00 0.00 C ATOM 498 CD1 LEU A 741 -8.162 5.788 -12.758 1.00 0.00 C ATOM 499 CD2 LEU A 741 -5.889 6.697 -12.248 1.00 0.00 C ATOM 0 H LEU A 741 -4.605 3.342 -10.742 1.00 0.00 H new ATOM 0 HA LEU A 741 -6.915 4.941 -10.457 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.170 4.108 -12.489 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -6.720 3.437 -12.957 1.00 0.00 H new ATOM 0 HG LEU A 741 -6.434 5.595 -13.992 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -8.441 6.760 -13.165 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -8.702 5.004 -13.289 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -8.417 5.751 -11.699 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -6.199 7.657 -12.661 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -6.090 6.681 -11.177 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -4.822 6.556 -12.420 1.00 0.00 H new ATOM 511 N LEU A 742 -7.403 1.709 -10.837 1.00 0.00 N ATOM 512 CA LEU A 742 -8.402 0.653 -10.724 1.00 0.00 C ATOM 513 C LEU A 742 -9.144 0.757 -9.398 1.00 0.00 C ATOM 514 O LEU A 742 -10.343 0.482 -9.322 1.00 0.00 O ATOM 515 CB LEU A 742 -7.742 -0.721 -10.849 1.00 0.00 C ATOM 516 CG LEU A 742 -7.513 -1.203 -12.282 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.162 -0.733 -12.795 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.618 -2.719 -12.357 1.00 0.00 C ATOM 0 H LEU A 742 -6.449 1.375 -10.974 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.120 0.774 -11.535 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.782 -0.694 -10.334 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.361 -1.453 -10.331 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.287 -0.773 -12.918 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.018 -1.086 -13.816 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -6.126 0.356 -12.779 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -5.372 -1.132 -12.158 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.452 -3.045 -13.384 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -6.866 -3.168 -11.708 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.611 -3.031 -12.033 1.00 0.00 H new ATOM 530 N GLN A 743 -8.428 1.161 -8.355 1.00 0.00 N ATOM 531 CA GLN A 743 -9.021 1.308 -7.033 1.00 0.00 C ATOM 532 C GLN A 743 -10.138 2.346 -7.059 1.00 0.00 C ATOM 533 O GLN A 743 -11.225 2.115 -6.530 1.00 0.00 O ATOM 534 CB GLN A 743 -7.956 1.711 -6.012 1.00 0.00 C ATOM 535 CG GLN A 743 -7.307 0.528 -5.312 1.00 0.00 C ATOM 536 CD GLN A 743 -6.265 -0.159 -6.172 1.00 0.00 C ATOM 537 OE1 GLN A 743 -5.071 0.114 -6.057 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.714 -1.057 -7.040 1.00 0.00 N ATOM 0 H GLN A 743 -7.436 1.392 -8.400 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.444 0.347 -6.740 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.184 2.293 -6.515 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.409 2.361 -5.264 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.842 0.869 -4.387 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -8.077 -0.193 -5.035 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.713 -1.252 -7.101 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -6.060 -1.552 -7.646 1.00 0.00 H new ATOM 547 N ALA A 744 -9.863 3.489 -7.679 1.00 0.00 N ATOM 548 CA ALA A 744 -10.844 4.560 -7.776 1.00 0.00 C ATOM 549 C ALA A 744 -11.978 4.179 -8.719 1.00 0.00 C ATOM 550 O ALA A 744 -13.154 4.334 -8.387 1.00 0.00 O ATOM 551 CB ALA A 744 -10.178 5.847 -8.239 1.00 0.00 C ATOM 0 H ALA A 744 -8.968 3.696 -8.122 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.269 4.722 -6.785 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -10.924 6.639 -8.307 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.407 6.135 -7.524 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.725 5.690 -9.218 1.00 0.00 H new ATOM 557 N LEU A 745 -11.621 3.677 -9.897 1.00 0.00 N ATOM 558 CA LEU A 745 -12.612 3.270 -10.887 1.00 0.00 C ATOM 559 C LEU A 745 -13.509 2.173 -10.326 1.00 0.00 C ATOM 560 O LEU A 745 -14.732 2.229 -10.454 1.00 0.00 O ATOM 561 CB LEU A 745 -11.923 2.783 -12.164 1.00 0.00 C ATOM 562 CG LEU A 745 -10.866 3.730 -12.739 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.749 2.943 -13.412 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.501 4.703 -13.720 1.00 0.00 C ATOM 0 H LEU A 745 -10.653 3.542 -10.189 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.229 4.135 -11.129 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.453 1.821 -11.959 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.684 2.610 -12.925 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.434 4.302 -11.918 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.008 3.634 -13.814 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.275 2.287 -12.682 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.164 2.344 -14.223 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.736 5.369 -14.119 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -11.961 4.147 -14.537 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.262 5.291 -13.208 1.00 0.00 H new ATOM 576 N MET A 746 -12.891 1.174 -9.705 1.00 0.00 N ATOM 577 CA MET A 746 -13.634 0.062 -9.122 1.00 0.00 C ATOM 578 C MET A 746 -14.453 0.526 -7.920 1.00 0.00 C ATOM 579 O MET A 746 -15.499 -0.046 -7.614 1.00 0.00 O ATOM 580 CB MET A 746 -12.678 -1.055 -8.702 1.00 0.00 C ATOM 581 CG MET A 746 -12.072 -1.809 -9.873 1.00 0.00 C ATOM 582 SD MET A 746 -11.094 -3.232 -9.352 1.00 0.00 S ATOM 583 CE MET A 746 -12.379 -4.455 -9.106 1.00 0.00 C ATOM 0 H MET A 746 -11.879 1.111 -9.592 1.00 0.00 H new ATOM 0 HA MET A 746 -14.318 -0.322 -9.879 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.875 -0.628 -8.101 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.213 -1.759 -8.065 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.870 -2.144 -10.536 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.442 -1.132 -10.449 1.00 0.00 H new ATOM 0 HE1 MET A 746 -11.930 -5.394 -8.781 1.00 0.00 H new ATOM 0 HE2 MET A 746 -13.075 -4.103 -8.345 1.00 0.00 H new ATOM 0 HE3 MET A 746 -12.914 -4.614 -10.042 1.00 0.00 H new ATOM 593 N ASP A 747 -13.970 1.564 -7.242 1.00 0.00 N ATOM 594 CA ASP A 747 -14.660 2.100 -6.075 1.00 0.00 C ATOM 595 C ASP A 747 -16.064 2.572 -6.440 1.00 0.00 C ATOM 596 O ASP A 747 -16.993 2.464 -5.640 1.00 0.00 O ATOM 597 CB ASP A 747 -13.862 3.258 -5.471 1.00 0.00 C ATOM 598 CG ASP A 747 -14.494 3.797 -4.203 1.00 0.00 C ATOM 599 OD1 ASP A 747 -14.729 2.999 -3.272 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.753 5.018 -4.142 1.00 0.00 O ATOM 0 H ASP A 747 -13.105 2.049 -7.481 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.745 1.302 -5.338 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.848 2.922 -5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.782 4.061 -6.203 1.00 0.00 H new