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= -0.315 X(o=-0.31,f=0) USER MOD Single : A 746 MET CE :methyl -140:sc= 0 (180deg=-0.0502) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.529 1.085 -11.633 1.00 0.00 N ATOM 457 CA ASP A 739 -3.029 0.271 -10.532 1.00 0.00 C ATOM 458 C ASP A 739 -3.922 1.093 -9.608 1.00 0.00 C ATOM 459 O ASP A 739 -4.995 0.646 -9.205 1.00 0.00 O ATOM 460 CB ASP A 739 -1.864 -0.322 -9.739 1.00 0.00 C ATOM 461 CG ASP A 739 -1.243 -1.521 -10.431 1.00 0.00 C ATOM 462 OD1 ASP A 739 -0.411 -1.315 -11.339 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.590 -2.663 -10.065 1.00 0.00 O ATOM 0 HA ASP A 739 -3.623 -0.540 -10.954 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.102 0.443 -9.591 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.215 -0.618 -8.750 1.00 0.00 H new ATOM 468 N ARG A 740 -3.470 2.299 -9.276 1.00 0.00 N ATOM 469 CA ARG A 740 -4.229 3.184 -8.400 1.00 0.00 C ATOM 470 C ARG A 740 -5.586 3.518 -9.008 1.00 0.00 C ATOM 471 O ARG A 740 -6.574 3.685 -8.294 1.00 0.00 O ATOM 472 CB ARG A 740 -3.445 4.469 -8.133 1.00 0.00 C ATOM 473 CG ARG A 740 -3.598 4.992 -6.714 1.00 0.00 C ATOM 474 CD ARG A 740 -2.318 5.644 -6.218 1.00 0.00 C ATOM 475 NE ARG A 740 -2.071 5.364 -4.806 1.00 0.00 N ATOM 476 CZ ARG A 740 -0.886 5.506 -4.218 1.00 0.00 C ATOM 477 NH1 ARG A 740 0.164 5.922 -4.915 1.00 0.00 N ATOM 478 NH2 ARG A 740 -0.749 5.229 -2.928 1.00 0.00 N ATOM 0 H ARG A 740 -2.583 2.685 -9.600 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.393 2.665 -7.455 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.389 4.288 -8.333 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.775 5.238 -8.832 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.413 5.715 -6.678 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -3.870 4.171 -6.050 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -1.476 5.286 -6.811 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -2.379 6.722 -6.368 1.00 0.00 H new ATOM 0 HE ARG A 740 -2.853 5.040 -4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 740 0.065 6.135 -5.908 1.00 0.00 H new ATOM 0 HH12 ARG A 740 1.070 6.029 -4.458 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -1.552 4.907 -2.387 1.00 0.00 H new ATOM 0 HH22 ARG A 740 0.159 5.338 -2.477 1.00 0.00 H new ATOM 492 N LEU A 741 -5.630 3.608 -10.333 1.00 0.00 N ATOM 493 CA LEU A 741 -6.871 3.918 -11.033 1.00 0.00 C ATOM 494 C LEU A 741 -7.914 2.838 -10.776 1.00 0.00 C ATOM 495 O LEU A 741 -9.091 3.134 -10.577 1.00 0.00 O ATOM 496 CB LEU A 741 -6.615 4.054 -12.536 1.00 0.00 C ATOM 497 CG LEU A 741 -5.755 5.252 -12.941 1.00 0.00 C ATOM 498 CD1 LEU A 741 -5.488 5.236 -14.438 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.428 6.554 -12.532 1.00 0.00 C ATOM 0 H LEU A 741 -4.823 3.471 -10.942 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.251 4.867 -10.654 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -6.132 3.143 -12.891 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.575 4.126 -13.047 1.00 0.00 H new ATOM 0 HG LEU A 741 -4.799 5.181 -12.421 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.875 6.096 -14.707 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.963 4.318 -14.704 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -6.434 5.282 -14.977 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.802 7.396 -12.828 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -7.398 6.632 -13.024 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -6.567 6.568 -11.451 1.00 0.00 H new ATOM 511 N LEU A 742 -7.471 1.584 -10.773 1.00 0.00 N ATOM 512 CA LEU A 742 -8.367 0.460 -10.532 1.00 0.00 C ATOM 513 C LEU A 742 -9.076 0.618 -9.193 1.00 0.00 C ATOM 514 O LEU A 742 -10.246 0.266 -9.054 1.00 0.00 O ATOM 515 CB LEU A 742 -7.590 -0.858 -10.562 1.00 0.00 C ATOM 516 CG LEU A 742 -7.022 -1.244 -11.928 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.043 -2.399 -11.793 1.00 0.00 C ATOM 518 CD2 LEU A 742 -8.145 -1.603 -12.889 1.00 0.00 C ATOM 0 H LEU A 742 -6.499 1.322 -10.935 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.116 0.444 -11.323 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.768 -0.794 -9.849 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.247 -1.657 -10.220 1.00 0.00 H new ATOM 0 HG LEU A 742 -6.485 -0.386 -12.332 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.650 -2.659 -12.776 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.222 -2.105 -11.139 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -6.555 -3.262 -11.367 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.723 -1.875 -13.856 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -8.710 -2.445 -12.490 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.808 -0.746 -13.010 1.00 0.00 H new ATOM 530 N GLN A 743 -8.360 1.157 -8.210 1.00 0.00 N ATOM 531 CA GLN A 743 -8.928 1.369 -6.884 1.00 0.00 C ATOM 532 C GLN A 743 -10.132 2.299 -6.961 1.00 0.00 C ATOM 533 O GLN A 743 -11.191 2.008 -6.408 1.00 0.00 O ATOM 534 CB GLN A 743 -7.873 1.950 -5.939 1.00 0.00 C ATOM 535 CG GLN A 743 -7.197 0.904 -5.067 1.00 0.00 C ATOM 536 CD GLN A 743 -6.344 -0.060 -5.867 1.00 0.00 C ATOM 537 OE1 GLN A 743 -5.124 0.093 -5.948 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.982 -1.060 -6.464 1.00 0.00 N ATOM 0 H GLN A 743 -7.389 1.454 -8.307 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.257 0.406 -6.493 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.114 2.466 -6.528 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.342 2.697 -5.299 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.575 1.403 -4.324 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.957 0.344 -4.522 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.994 -1.148 -6.370 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -6.460 -1.740 -7.017 1.00 0.00 H new ATOM 547 N ALA A 744 -9.963 3.422 -7.653 1.00 0.00 N ATOM 548 CA ALA A 744 -11.039 4.390 -7.804 1.00 0.00 C ATOM 549 C ALA A 744 -12.135 3.857 -8.721 1.00 0.00 C ATOM 550 O ALA A 744 -13.319 3.925 -8.392 1.00 0.00 O ATOM 551 CB ALA A 744 -10.495 5.709 -8.334 1.00 0.00 C ATOM 0 H ALA A 744 -9.092 3.682 -8.116 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.478 4.562 -6.821 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.312 6.423 -8.442 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.757 6.105 -7.636 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -10.026 5.546 -9.304 1.00 0.00 H new ATOM 557 N LEU A 745 -11.732 3.327 -9.873 1.00 0.00 N ATOM 558 CA LEU A 745 -12.680 2.783 -10.838 1.00 0.00 C ATOM 559 C LEU A 745 -13.558 1.715 -10.191 1.00 0.00 C ATOM 560 O LEU A 745 -14.783 1.749 -10.311 1.00 0.00 O ATOM 561 CB LEU A 745 -11.940 2.192 -12.041 1.00 0.00 C ATOM 562 CG LEU A 745 -11.004 3.159 -12.772 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.853 2.404 -13.425 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.774 3.959 -13.812 1.00 0.00 C ATOM 0 H LEU A 745 -10.755 3.263 -10.160 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.318 3.597 -11.181 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.358 1.334 -11.703 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.677 1.818 -12.752 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.587 3.851 -12.041 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.200 3.110 -13.939 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.285 1.875 -12.660 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.250 1.687 -14.144 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.094 4.641 -14.322 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.219 3.279 -14.538 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.562 4.531 -13.321 1.00 0.00 H new ATOM 576 N MET A 746 -12.925 0.770 -9.502 1.00 0.00 N ATOM 577 CA MET A 746 -13.655 -0.301 -8.836 1.00 0.00 C ATOM 578 C MET A 746 -14.462 0.241 -7.661 1.00 0.00 C ATOM 579 O MET A 746 -15.583 -0.201 -7.409 1.00 0.00 O ATOM 580 CB MET A 746 -12.691 -1.390 -8.355 1.00 0.00 C ATOM 581 CG MET A 746 -11.811 -0.964 -7.193 1.00 0.00 C ATOM 582 SD MET A 746 -12.583 -1.260 -5.591 1.00 0.00 S ATOM 583 CE MET A 746 -12.338 -3.025 -5.416 1.00 0.00 C ATOM 0 H MET A 746 -11.912 0.725 -9.391 1.00 0.00 H new ATOM 0 HA MET A 746 -14.346 -0.737 -9.557 1.00 0.00 H new ATOM 0 HB2 MET A 746 -13.267 -2.267 -8.059 1.00 0.00 H new ATOM 0 HB3 MET A 746 -12.056 -1.692 -9.187 1.00 0.00 H new ATOM 0 HG2 MET A 746 -10.865 -1.504 -7.241 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.578 0.096 -7.289 1.00 0.00 H new ATOM 0 HE1 MET A 746 -13.231 -3.475 -4.982 1.00 0.00 H new ATOM 0 HE2 MET A 746 -12.149 -3.465 -6.395 1.00 0.00 H new ATOM 0 HE3 MET A 746 -11.485 -3.211 -4.764 1.00 0.00 H new ATOM 593 N ASP A 747 -13.884 1.202 -6.947 1.00 0.00 N ATOM 594 CA ASP A 747 -14.551 1.806 -5.799 1.00 0.00 C ATOM 595 C ASP A 747 -15.880 2.432 -6.209 1.00 0.00 C ATOM 596 O ASP A 747 -16.897 2.251 -5.537 1.00 0.00 O ATOM 597 CB ASP A 747 -13.651 2.864 -5.156 1.00 0.00 C ATOM 598 CG ASP A 747 -14.286 3.503 -3.935 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.061 4.466 -4.106 1.00 0.00 O ATOM 600 OD2 ASP A 747 -14.008 3.038 -2.810 1.00 0.00 O ATOM 0 H ASP A 747 -12.957 1.579 -7.143 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.750 1.019 -5.071 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.704 2.406 -4.871 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.423 3.637 -5.890 1.00 0.00 H new