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= -0.793 K(o=-0.79,f=-0.26) USER MOD Single : A 746 MET CE :methyl 154:sc= -0.128 (180deg=-0.57) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.299 0.892 -11.486 1.00 0.00 N ATOM 457 CA ASP A 739 -3.174 0.016 -10.716 1.00 0.00 C ATOM 458 C ASP A 739 -4.058 0.823 -9.770 1.00 0.00 C ATOM 459 O ASP A 739 -5.180 0.425 -9.461 1.00 0.00 O ATOM 460 CB ASP A 739 -2.348 -0.996 -9.921 1.00 0.00 C ATOM 461 CG ASP A 739 -3.024 -2.350 -9.827 1.00 0.00 C ATOM 462 OD1 ASP A 739 -3.267 -2.967 -10.886 1.00 0.00 O ATOM 463 OD2 ASP A 739 -3.310 -2.793 -8.696 1.00 0.00 O ATOM 0 HA ASP A 739 -3.816 -0.519 -11.416 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -1.372 -1.113 -10.391 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -2.174 -0.610 -8.917 1.00 0.00 H new ATOM 468 N ARG A 740 -3.542 1.961 -9.314 1.00 0.00 N ATOM 469 CA ARG A 740 -4.285 2.825 -8.403 1.00 0.00 C ATOM 470 C ARG A 740 -5.594 3.285 -9.034 1.00 0.00 C ATOM 471 O ARG A 740 -6.605 3.436 -8.349 1.00 0.00 O ATOM 472 CB ARG A 740 -3.438 4.037 -8.012 1.00 0.00 C ATOM 473 CG ARG A 740 -4.045 4.866 -6.891 1.00 0.00 C ATOM 474 CD ARG A 740 -3.312 4.653 -5.576 1.00 0.00 C ATOM 475 NE ARG A 740 -3.223 3.237 -5.224 1.00 0.00 N ATOM 476 CZ ARG A 740 -2.356 2.748 -4.341 1.00 0.00 C ATOM 477 NH1 ARG A 740 -1.505 3.553 -3.718 1.00 0.00 N ATOM 478 NH2 ARG A 740 -2.342 1.449 -4.078 1.00 0.00 N ATOM 0 H ARG A 740 -2.614 2.305 -9.560 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.519 2.250 -7.507 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.449 3.696 -7.706 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.299 4.671 -8.888 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -4.012 5.922 -7.160 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -5.095 4.601 -6.770 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -2.309 5.073 -5.648 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -3.827 5.193 -4.782 1.00 0.00 H new ATOM 0 HE ARG A 740 -3.862 2.587 -5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -1.513 4.554 -3.915 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -0.843 3.171 -3.042 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -2.995 0.826 -4.552 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -1.678 1.073 -3.401 1.00 0.00 H new ATOM 492 N LEU A 741 -5.568 3.505 -10.345 1.00 0.00 N ATOM 493 CA LEU A 741 -6.755 3.949 -11.068 1.00 0.00 C ATOM 494 C LEU A 741 -7.886 2.939 -10.921 1.00 0.00 C ATOM 495 O LEU A 741 -9.042 3.312 -10.713 1.00 0.00 O ATOM 496 CB LEU A 741 -6.430 4.157 -12.548 1.00 0.00 C ATOM 497 CG LEU A 741 -5.309 5.160 -12.828 1.00 0.00 C ATOM 498 CD1 LEU A 741 -4.693 4.901 -14.195 1.00 0.00 C ATOM 499 CD2 LEU A 741 -5.836 6.584 -12.741 1.00 0.00 C ATOM 0 H LEU A 741 -4.740 3.383 -10.927 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.079 4.898 -10.639 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -6.155 3.196 -12.983 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.333 4.491 -13.059 1.00 0.00 H new ATOM 0 HG LEU A 741 -4.534 5.033 -12.072 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -3.897 5.623 -14.378 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -4.281 3.892 -14.223 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -5.459 5.002 -14.964 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.026 7.285 -12.943 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -6.629 6.724 -13.476 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -6.232 6.765 -11.742 1.00 0.00 H new ATOM 511 N LEU A 742 -7.549 1.657 -11.024 1.00 0.00 N ATOM 512 CA LEU A 742 -8.539 0.594 -10.896 1.00 0.00 C ATOM 513 C LEU A 742 -9.253 0.684 -9.553 1.00 0.00 C ATOM 514 O LEU A 742 -10.447 0.401 -9.453 1.00 0.00 O ATOM 515 CB LEU A 742 -7.871 -0.775 -11.044 1.00 0.00 C ATOM 516 CG LEU A 742 -7.757 -1.288 -12.480 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.853 -2.509 -12.539 1.00 0.00 C ATOM 518 CD2 LEU A 742 -9.134 -1.614 -13.039 1.00 0.00 C ATOM 0 H LEU A 742 -6.598 1.330 -11.196 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.276 0.715 -11.690 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.871 -0.723 -10.613 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.434 -1.502 -10.458 1.00 0.00 H new ATOM 0 HG LEU A 742 -7.314 -0.503 -13.093 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -6.783 -2.861 -13.568 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -5.859 -2.244 -12.178 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -7.267 -3.299 -11.913 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -9.035 -1.978 -14.062 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -9.604 -2.382 -12.425 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -9.752 -0.716 -13.032 1.00 0.00 H new ATOM 530 N GLN A 743 -8.515 1.085 -8.524 1.00 0.00 N ATOM 531 CA GLN A 743 -9.080 1.219 -7.188 1.00 0.00 C ATOM 532 C GLN A 743 -10.192 2.261 -7.175 1.00 0.00 C ATOM 533 O GLN A 743 -11.267 2.030 -6.622 1.00 0.00 O ATOM 534 CB GLN A 743 -7.989 1.606 -6.186 1.00 0.00 C ATOM 535 CG GLN A 743 -6.898 0.559 -6.040 1.00 0.00 C ATOM 536 CD GLN A 743 -7.445 -0.809 -5.686 1.00 0.00 C ATOM 537 OE1 GLN A 743 -7.477 -1.195 -4.518 1.00 0.00 O ATOM 538 NE2 GLN A 743 -7.881 -1.552 -6.697 1.00 0.00 N ATOM 0 H GLN A 743 -7.525 1.323 -8.590 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.502 0.257 -6.898 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.538 2.548 -6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.447 1.780 -5.212 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.337 0.492 -6.972 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -6.196 0.876 -5.268 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.836 -1.193 -7.651 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -8.261 -2.482 -6.520 1.00 0.00 H new ATOM 547 N ALA A 744 -9.926 3.410 -7.790 1.00 0.00 N ATOM 548 CA ALA A 744 -10.906 4.486 -7.851 1.00 0.00 C ATOM 549 C ALA A 744 -12.066 4.120 -8.770 1.00 0.00 C ATOM 550 O ALA A 744 -13.231 4.278 -8.406 1.00 0.00 O ATOM 551 CB ALA A 744 -10.244 5.775 -8.316 1.00 0.00 C ATOM 0 H ALA A 744 -9.041 3.618 -8.252 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.307 4.638 -6.849 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -10.987 6.571 -8.357 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.455 6.051 -7.617 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -9.815 5.627 -9.307 1.00 0.00 H new ATOM 557 N LEU A 745 -11.739 3.630 -9.962 1.00 0.00 N ATOM 558 CA LEU A 745 -12.756 3.240 -10.930 1.00 0.00 C ATOM 559 C LEU A 745 -13.650 2.145 -10.357 1.00 0.00 C ATOM 560 O LEU A 745 -14.876 2.228 -10.429 1.00 0.00 O ATOM 561 CB LEU A 745 -12.103 2.754 -12.228 1.00 0.00 C ATOM 562 CG LEU A 745 -11.059 3.701 -12.824 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.974 2.915 -13.551 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.719 4.695 -13.767 1.00 0.00 C ATOM 0 H LEU A 745 -10.779 3.494 -10.279 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.369 4.114 -11.150 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.631 1.790 -12.040 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.885 2.587 -12.969 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.593 4.255 -12.009 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.241 3.606 -13.968 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.480 2.242 -12.850 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.423 2.334 -14.356 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -10.962 5.361 -14.182 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.212 4.157 -14.577 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.457 5.281 -13.219 1.00 0.00 H new ATOM 576 N MET A 746 -13.026 1.121 -9.785 1.00 0.00 N ATOM 577 CA MET A 746 -13.766 0.011 -9.195 1.00 0.00 C ATOM 578 C MET A 746 -14.510 0.461 -7.940 1.00 0.00 C ATOM 579 O MET A 746 -15.557 -0.089 -7.599 1.00 0.00 O ATOM 580 CB MET A 746 -12.818 -1.140 -8.854 1.00 0.00 C ATOM 581 CG MET A 746 -12.288 -1.872 -10.077 1.00 0.00 C ATOM 582 SD MET A 746 -12.116 -3.647 -9.802 1.00 0.00 S ATOM 583 CE MET A 746 -13.831 -4.132 -9.638 1.00 0.00 C ATOM 0 H MET A 746 -12.012 1.036 -9.717 1.00 0.00 H new ATOM 0 HA MET A 746 -14.496 -0.335 -9.926 1.00 0.00 H new ATOM 0 HB2 MET A 746 -11.977 -0.750 -8.281 1.00 0.00 H new ATOM 0 HB3 MET A 746 -13.338 -1.851 -8.212 1.00 0.00 H new ATOM 0 HG2 MET A 746 -12.961 -1.702 -10.918 1.00 0.00 H new ATOM 0 HG3 MET A 746 -11.320 -1.455 -10.354 1.00 0.00 H new ATOM 0 HE1 MET A 746 -13.942 -5.179 -9.922 1.00 0.00 H new ATOM 0 HE2 MET A 746 -14.149 -4.001 -8.604 1.00 0.00 H new ATOM 0 HE3 MET A 746 -14.448 -3.512 -10.289 1.00 0.00 H new ATOM 593 N ASP A 747 -13.964 1.464 -7.259 1.00 0.00 N ATOM 594 CA ASP A 747 -14.578 1.985 -6.044 1.00 0.00 C ATOM 595 C ASP A 747 -15.975 2.526 -6.331 1.00 0.00 C ATOM 596 O ASP A 747 -16.873 2.428 -5.496 1.00 0.00 O ATOM 597 CB ASP A 747 -13.706 3.086 -5.438 1.00 0.00 C ATOM 598 CG ASP A 747 -12.757 2.557 -4.379 1.00 0.00 C ATOM 599 OD1 ASP A 747 -12.489 1.337 -4.380 1.00 0.00 O ATOM 600 OD2 ASP A 747 -12.284 3.361 -3.550 1.00 0.00 O ATOM 0 H ASP A 747 -13.098 1.931 -7.528 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.664 1.166 -5.330 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -13.131 3.567 -6.229 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -14.346 3.851 -4.999 1.00 0.00 H new