USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 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 :FLIP amide:sc= -0.12 F(o=-1,f=-0.12) USER MOD Single : A 746 MET CE :methyl -151:sc= -0.298 (180deg=-1.38!) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.511 0.505 -11.255 1.00 0.00 N ATOM 457 CA ASP A 739 -3.599 -0.156 -10.546 1.00 0.00 C ATOM 458 C ASP A 739 -4.383 0.838 -9.692 1.00 0.00 C ATOM 459 O ASP A 739 -5.564 0.635 -9.412 1.00 0.00 O ATOM 460 CB ASP A 739 -3.054 -1.281 -9.667 1.00 0.00 C ATOM 461 CG ASP A 739 -2.220 -2.275 -10.450 1.00 0.00 C ATOM 462 OD1 ASP A 739 -2.806 -3.075 -11.209 1.00 0.00 O ATOM 463 OD2 ASP A 739 -0.980 -2.253 -10.308 1.00 0.00 O ATOM 0 HA ASP A 739 -4.275 -0.578 -11.289 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -2.449 -0.853 -8.868 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -3.885 -1.803 -9.193 1.00 0.00 H new ATOM 468 N ARG A 740 -3.715 1.910 -9.274 1.00 0.00 N ATOM 469 CA ARG A 740 -4.347 2.932 -8.443 1.00 0.00 C ATOM 470 C ARG A 740 -5.633 3.454 -9.082 1.00 0.00 C ATOM 471 O ARG A 740 -6.667 3.552 -8.422 1.00 0.00 O ATOM 472 CB ARG A 740 -3.378 4.092 -8.204 1.00 0.00 C ATOM 473 CG ARG A 740 -3.430 4.646 -6.788 1.00 0.00 C ATOM 474 CD ARG A 740 -3.152 6.140 -6.766 1.00 0.00 C ATOM 475 NE ARG A 740 -1.743 6.430 -6.515 1.00 0.00 N ATOM 476 CZ ARG A 740 -1.291 7.612 -6.100 1.00 0.00 C ATOM 477 NH1 ARG A 740 -2.135 8.614 -5.886 1.00 0.00 N ATOM 478 NH2 ARG A 740 0.007 7.791 -5.896 1.00 0.00 N ATOM 0 H ARG A 740 -2.737 2.094 -9.497 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.604 2.472 -7.489 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.363 3.757 -8.417 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.603 4.894 -8.908 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.411 4.451 -6.355 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.699 4.129 -6.166 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -3.448 6.578 -7.719 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -3.762 6.611 -5.995 1.00 0.00 H new ATOM 0 HE ARG A 740 -1.065 5.683 -6.666 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -3.135 8.480 -6.039 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -1.784 9.517 -5.568 1.00 0.00 H new ATOM 0 HH21 ARG A 740 0.659 7.023 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 740 0.353 8.696 -5.578 1.00 0.00 H new ATOM 492 N LEU A 741 -5.562 3.792 -10.367 1.00 0.00 N ATOM 493 CA LEU A 741 -6.725 4.305 -11.083 1.00 0.00 C ATOM 494 C LEU A 741 -7.872 3.302 -11.051 1.00 0.00 C ATOM 495 O LEU A 741 -9.040 3.684 -10.985 1.00 0.00 O ATOM 496 CB LEU A 741 -6.357 4.643 -12.530 1.00 0.00 C ATOM 497 CG LEU A 741 -6.066 3.437 -13.428 1.00 0.00 C ATOM 498 CD1 LEU A 741 -7.248 3.146 -14.340 1.00 0.00 C ATOM 499 CD2 LEU A 741 -4.805 3.673 -14.247 1.00 0.00 C ATOM 0 H LEU A 741 -4.715 3.720 -10.931 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.054 5.216 -10.583 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -7.173 5.216 -12.971 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -5.480 5.291 -12.523 1.00 0.00 H new ATOM 0 HG LEU A 741 -5.906 2.568 -12.790 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -7.019 2.286 -14.969 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -8.129 2.930 -13.736 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -7.444 4.014 -14.970 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -4.614 2.806 -14.879 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -4.937 4.556 -14.873 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -3.959 3.827 -13.577 1.00 0.00 H new ATOM 511 N LEU A 742 -7.534 2.017 -11.089 1.00 0.00 N ATOM 512 CA LEU A 742 -8.541 0.965 -11.056 1.00 0.00 C ATOM 513 C LEU A 742 -9.271 0.973 -9.718 1.00 0.00 C ATOM 514 O LEU A 742 -10.454 0.643 -9.642 1.00 0.00 O ATOM 515 CB LEU A 742 -7.897 -0.401 -11.296 1.00 0.00 C ATOM 516 CG LEU A 742 -7.814 -0.829 -12.761 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.619 -1.745 -12.983 1.00 0.00 C ATOM 518 CD2 LEU A 742 -9.102 -1.517 -13.188 1.00 0.00 C ATOM 0 H LEU A 742 -6.573 1.681 -11.143 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.262 1.154 -11.851 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.890 -0.389 -10.879 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.461 -1.153 -10.745 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.681 0.063 -13.374 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.576 -2.039 -14.032 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.703 -1.219 -12.716 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -6.721 -2.634 -12.360 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -9.026 -1.815 -14.234 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -9.265 -2.400 -12.570 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -9.939 -0.830 -13.067 1.00 0.00 H new ATOM 530 N GLN A 743 -8.556 1.360 -8.665 1.00 0.00 N ATOM 531 CA GLN A 743 -9.135 1.418 -7.331 1.00 0.00 C ATOM 532 C GLN A 743 -10.255 2.450 -7.276 1.00 0.00 C ATOM 533 O GLN A 743 -11.318 2.198 -6.710 1.00 0.00 O ATOM 534 CB GLN A 743 -8.058 1.759 -6.298 1.00 0.00 C ATOM 535 CG GLN A 743 -6.886 0.791 -6.299 1.00 0.00 C ATOM 536 CD GLN A 743 -7.321 -0.650 -6.120 1.00 0.00 C ATOM 537 OE1 GLN A 743 -7.745 -1.280 -7.209 1.00 0.00 O flip ATOM 538 NE2 GLN A 743 -7.277 -1.192 -5.015 1.00 0.00 N flip ATOM 0 H GLN A 743 -7.576 1.637 -8.712 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.552 0.439 -7.097 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.687 2.766 -6.491 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.509 1.770 -5.306 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.340 0.888 -7.237 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -6.196 1.061 -5.499 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -6.944 -0.670 -4.204 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -7.573 -2.162 -4.911 1.00 0.00 H new ATOM 547 N ALA A 744 -10.010 3.615 -7.869 1.00 0.00 N ATOM 548 CA ALA A 744 -10.999 4.683 -7.887 1.00 0.00 C ATOM 549 C ALA A 744 -12.173 4.328 -8.793 1.00 0.00 C ATOM 550 O ALA A 744 -13.332 4.461 -8.402 1.00 0.00 O ATOM 551 CB ALA A 744 -10.360 5.990 -8.333 1.00 0.00 C ATOM 0 H ALA A 744 -9.135 3.841 -8.342 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.381 4.808 -6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.112 6.779 -8.341 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.561 6.258 -7.642 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.949 5.870 -9.335 1.00 0.00 H new ATOM 557 N LEU A 745 -11.865 3.870 -10.001 1.00 0.00 N ATOM 558 CA LEU A 745 -12.899 3.490 -10.955 1.00 0.00 C ATOM 559 C LEU A 745 -13.714 2.323 -10.417 1.00 0.00 C ATOM 560 O LEU A 745 -14.944 2.331 -10.471 1.00 0.00 O ATOM 561 CB LEU A 745 -12.274 3.116 -12.303 1.00 0.00 C ATOM 562 CG LEU A 745 -11.287 4.139 -12.869 1.00 0.00 C ATOM 563 CD1 LEU A 745 -10.243 3.454 -13.738 1.00 0.00 C ATOM 564 CD2 LEU A 745 -12.026 5.208 -13.664 1.00 0.00 C ATOM 0 H LEU A 745 -10.911 3.753 -10.342 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.561 4.344 -11.101 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.760 2.161 -12.195 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -13.074 2.967 -13.028 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.775 4.620 -12.035 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.551 4.199 -14.131 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.693 2.727 -13.141 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.736 2.945 -14.566 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.309 5.928 -14.060 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.564 4.741 -14.489 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.734 5.721 -13.013 1.00 0.00 H new ATOM 576 N MET A 746 -13.018 1.320 -9.889 1.00 0.00 N ATOM 577 CA MET A 746 -13.677 0.145 -9.333 1.00 0.00 C ATOM 578 C MET A 746 -14.395 0.491 -8.032 1.00 0.00 C ATOM 579 O MET A 746 -15.393 -0.136 -7.678 1.00 0.00 O ATOM 580 CB MET A 746 -12.659 -0.969 -9.085 1.00 0.00 C ATOM 581 CG MET A 746 -12.012 -1.497 -10.356 1.00 0.00 C ATOM 582 SD MET A 746 -12.952 -2.840 -11.107 1.00 0.00 S ATOM 583 CE MET A 746 -12.899 -4.063 -9.800 1.00 0.00 C ATOM 0 H MET A 746 -12.000 1.298 -9.835 1.00 0.00 H new ATOM 0 HA MET A 746 -14.415 -0.202 -10.056 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.881 -0.597 -8.419 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.153 -1.793 -8.569 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.912 -0.683 -11.074 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.005 -1.846 -10.128 1.00 0.00 H new ATOM 0 HE1 MET A 746 -12.950 -5.062 -10.234 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.969 -3.958 -9.241 1.00 0.00 H new ATOM 0 HE3 MET A 746 -13.745 -3.915 -9.129 1.00 0.00 H new ATOM 593 N ASP A 747 -13.884 1.495 -7.324 1.00 0.00 N ATOM 594 CA ASP A 747 -14.480 1.923 -6.065 1.00 0.00 C ATOM 595 C ASP A 747 -15.915 2.399 -6.279 1.00 0.00 C ATOM 596 O ASP A 747 -16.776 2.208 -5.421 1.00 0.00 O ATOM 597 CB ASP A 747 -13.646 3.040 -5.433 1.00 0.00 C ATOM 598 CG ASP A 747 -12.703 2.523 -4.366 1.00 0.00 C ATOM 599 OD1 ASP A 747 -12.357 1.322 -4.408 1.00 0.00 O ATOM 600 OD2 ASP A 747 -12.309 3.316 -3.486 1.00 0.00 O ATOM 0 H ASP A 747 -13.059 2.026 -7.602 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.496 1.068 -5.389 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.071 3.544 -6.210 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.312 3.784 -4.996 1.00 0.00 H new