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) USER MOD Single : A 746 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 456 N ASP A 739 -2.592 1.045 -11.580 1.00 0.00 N ATOM 457 CA ASP A 739 -3.024 0.276 -10.418 1.00 0.00 C ATOM 458 C ASP A 739 -3.940 1.108 -9.525 1.00 0.00 C ATOM 459 O ASP A 739 -5.010 0.652 -9.121 1.00 0.00 O ATOM 460 CB ASP A 739 -1.812 -0.205 -9.618 1.00 0.00 C ATOM 461 CG ASP A 739 -2.036 -1.568 -8.992 1.00 0.00 C ATOM 462 OD1 ASP A 739 -3.211 -1.936 -8.777 1.00 0.00 O ATOM 463 OD2 ASP A 739 -1.038 -2.266 -8.716 1.00 0.00 O ATOM 0 HA ASP A 739 -3.582 -0.590 -10.774 1.00 0.00 H new ATOM 0 HB2 ASP A 739 -0.942 -0.248 -10.273 1.00 0.00 H new ATOM 0 HB3 ASP A 739 -1.587 0.519 -8.835 1.00 0.00 H new ATOM 468 N ARG A 740 -3.512 2.329 -9.220 1.00 0.00 N ATOM 469 CA ARG A 740 -4.295 3.222 -8.375 1.00 0.00 C ATOM 470 C ARG A 740 -5.645 3.530 -9.014 1.00 0.00 C ATOM 471 O ARG A 740 -6.644 3.714 -8.319 1.00 0.00 O ATOM 472 CB ARG A 740 -3.527 4.521 -8.119 1.00 0.00 C ATOM 473 CG ARG A 740 -3.635 5.020 -6.689 1.00 0.00 C ATOM 474 CD ARG A 740 -4.933 5.777 -6.460 1.00 0.00 C ATOM 475 NE ARG A 740 -4.844 7.167 -6.904 1.00 0.00 N ATOM 476 CZ ARG A 740 -5.835 8.046 -6.790 1.00 0.00 C ATOM 477 NH1 ARG A 740 -6.993 7.686 -6.252 1.00 0.00 N ATOM 478 NH2 ARG A 740 -5.670 9.290 -7.218 1.00 0.00 N ATOM 0 H ARG A 740 -2.629 2.722 -9.545 1.00 0.00 H new ATOM 0 HA ARG A 740 -4.471 2.721 -7.423 1.00 0.00 H new ATOM 0 HB2 ARG A 740 -2.476 4.366 -8.362 1.00 0.00 H new ATOM 0 HB3 ARG A 740 -3.900 5.292 -8.793 1.00 0.00 H new ATOM 0 HG2 ARG A 740 -3.579 4.175 -6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 740 -2.789 5.670 -6.464 1.00 0.00 H new ATOM 0 HD2 ARG A 740 -5.742 5.278 -6.993 1.00 0.00 H new ATOM 0 HD3 ARG A 740 -5.185 5.751 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 740 -3.970 7.481 -7.326 1.00 0.00 H new ATOM 0 HH11 ARG A 740 -7.127 6.730 -5.923 1.00 0.00 H new ATOM 0 HH12 ARG A 740 -7.749 8.365 -6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 740 -4.783 9.573 -7.635 1.00 0.00 H new ATOM 0 HH22 ARG A 740 -6.430 9.964 -7.131 1.00 0.00 H new ATOM 492 N LEU A 741 -5.668 3.585 -10.341 1.00 0.00 N ATOM 493 CA LEU A 741 -6.898 3.867 -11.070 1.00 0.00 C ATOM 494 C LEU A 741 -7.948 2.798 -10.789 1.00 0.00 C ATOM 495 O LEU A 741 -9.123 3.105 -10.591 1.00 0.00 O ATOM 496 CB LEU A 741 -6.622 3.948 -12.572 1.00 0.00 C ATOM 497 CG LEU A 741 -6.229 5.335 -13.084 1.00 0.00 C ATOM 498 CD1 LEU A 741 -4.913 5.779 -12.466 1.00 0.00 C ATOM 499 CD2 LEU A 741 -6.133 5.333 -14.602 1.00 0.00 C ATOM 0 H LEU A 741 -4.850 3.438 -10.933 1.00 0.00 H new ATOM 0 HA LEU A 741 -7.282 4.829 -10.730 1.00 0.00 H new ATOM 0 HB2 LEU A 741 -5.824 3.247 -12.818 1.00 0.00 H new ATOM 0 HB3 LEU A 741 -7.512 3.618 -13.108 1.00 0.00 H new ATOM 0 HG LEU A 741 -7.002 6.044 -12.788 1.00 0.00 H new ATOM 0 HD11 LEU A 741 -4.650 6.768 -12.842 1.00 0.00 H new ATOM 0 HD12 LEU A 741 -5.015 5.819 -11.382 1.00 0.00 H new ATOM 0 HD13 LEU A 741 -4.129 5.070 -12.731 1.00 0.00 H new ATOM 0 HD21 LEU A 741 -5.853 6.327 -14.950 1.00 0.00 H new ATOM 0 HD22 LEU A 741 -5.379 4.612 -14.918 1.00 0.00 H new ATOM 0 HD23 LEU A 741 -7.098 5.059 -15.027 1.00 0.00 H new ATOM 511 N LEU A 742 -7.515 1.542 -10.766 1.00 0.00 N ATOM 512 CA LEU A 742 -8.417 0.428 -10.502 1.00 0.00 C ATOM 513 C LEU A 742 -9.123 0.613 -9.164 1.00 0.00 C ATOM 514 O LEU A 742 -10.296 0.270 -9.019 1.00 0.00 O ATOM 515 CB LEU A 742 -7.648 -0.895 -10.508 1.00 0.00 C ATOM 516 CG LEU A 742 -7.401 -1.494 -11.894 1.00 0.00 C ATOM 517 CD1 LEU A 742 -6.097 -0.971 -12.477 1.00 0.00 C ATOM 518 CD2 LEU A 742 -7.384 -3.013 -11.821 1.00 0.00 C ATOM 0 H LEU A 742 -6.545 1.270 -10.927 1.00 0.00 H new ATOM 0 HA LEU A 742 -9.168 0.404 -11.292 1.00 0.00 H new ATOM 0 HB2 LEU A 742 -6.686 -0.741 -10.019 1.00 0.00 H new ATOM 0 HB3 LEU A 742 -8.198 -1.620 -9.908 1.00 0.00 H new ATOM 0 HG LEU A 742 -8.216 -1.190 -12.552 1.00 0.00 H new ATOM 0 HD11 LEU A 742 -5.938 -1.408 -13.463 1.00 0.00 H new ATOM 0 HD12 LEU A 742 -6.147 0.114 -12.565 1.00 0.00 H new ATOM 0 HD13 LEU A 742 -5.270 -1.244 -11.822 1.00 0.00 H new ATOM 0 HD21 LEU A 742 -7.207 -3.423 -12.815 1.00 0.00 H new ATOM 0 HD22 LEU A 742 -6.589 -3.336 -11.149 1.00 0.00 H new ATOM 0 HD23 LEU A 742 -8.343 -3.370 -11.447 1.00 0.00 H new ATOM 530 N GLN A 743 -8.403 1.166 -8.192 1.00 0.00 N ATOM 531 CA GLN A 743 -8.965 1.404 -6.870 1.00 0.00 C ATOM 532 C GLN A 743 -10.151 2.359 -6.957 1.00 0.00 C ATOM 533 O GLN A 743 -11.211 2.102 -6.386 1.00 0.00 O ATOM 534 CB GLN A 743 -7.900 1.974 -5.932 1.00 0.00 C ATOM 535 CG GLN A 743 -7.182 0.915 -5.112 1.00 0.00 C ATOM 536 CD GLN A 743 -5.998 0.314 -5.843 1.00 0.00 C ATOM 537 OE1 GLN A 743 -4.848 0.670 -5.586 1.00 0.00 O ATOM 538 NE2 GLN A 743 -6.274 -0.603 -6.764 1.00 0.00 N ATOM 0 H GLN A 743 -7.431 1.457 -8.297 1.00 0.00 H new ATOM 0 HA GLN A 743 -9.312 0.452 -6.469 1.00 0.00 H new ATOM 0 HB2 GLN A 743 -7.167 2.525 -6.521 1.00 0.00 H new ATOM 0 HB3 GLN A 743 -8.368 2.689 -5.256 1.00 0.00 H new ATOM 0 HG2 GLN A 743 -6.840 1.356 -4.176 1.00 0.00 H new ATOM 0 HG3 GLN A 743 -7.885 0.123 -4.854 1.00 0.00 H new ATOM 0 HE21 GLN A 743 -7.242 -0.869 -6.945 1.00 0.00 H new ATOM 0 HE22 GLN A 743 -5.518 -1.041 -7.290 1.00 0.00 H new ATOM 547 N ALA A 744 -9.966 3.461 -7.676 1.00 0.00 N ATOM 548 CA ALA A 744 -11.022 4.449 -7.838 1.00 0.00 C ATOM 549 C ALA A 744 -12.138 3.913 -8.725 1.00 0.00 C ATOM 550 O ALA A 744 -13.318 4.010 -8.383 1.00 0.00 O ATOM 551 CB ALA A 744 -10.457 5.739 -8.414 1.00 0.00 C ATOM 0 H ALA A 744 -9.095 3.691 -8.155 1.00 0.00 H new ATOM 0 HA ALA A 744 -11.443 4.661 -6.855 1.00 0.00 H new ATOM 0 HB1 ALA A 744 -11.259 6.468 -8.529 1.00 0.00 H new ATOM 0 HB2 ALA A 744 -9.699 6.137 -7.740 1.00 0.00 H new ATOM 0 HB3 ALA A 744 -10.008 5.537 -9.386 1.00 0.00 H new ATOM 557 N LEU A 745 -11.762 3.343 -9.866 1.00 0.00 N ATOM 558 CA LEU A 745 -12.735 2.788 -10.799 1.00 0.00 C ATOM 559 C LEU A 745 -13.580 1.718 -10.117 1.00 0.00 C ATOM 560 O LEU A 745 -14.806 1.717 -10.227 1.00 0.00 O ATOM 561 CB LEU A 745 -12.025 2.192 -12.021 1.00 0.00 C ATOM 562 CG LEU A 745 -11.075 3.145 -12.751 1.00 0.00 C ATOM 563 CD1 LEU A 745 -9.930 2.374 -13.396 1.00 0.00 C ATOM 564 CD2 LEU A 745 -11.830 3.951 -13.795 1.00 0.00 C ATOM 0 H LEU A 745 -10.791 3.254 -10.166 1.00 0.00 H new ATOM 0 HA LEU A 745 -13.390 3.595 -11.129 1.00 0.00 H new ATOM 0 HB2 LEU A 745 -11.461 1.316 -11.702 1.00 0.00 H new ATOM 0 HB3 LEU A 745 -12.780 1.846 -12.727 1.00 0.00 H new ATOM 0 HG LEU A 745 -10.653 3.835 -12.020 1.00 0.00 H new ATOM 0 HD11 LEU A 745 -9.267 3.070 -13.910 1.00 0.00 H new ATOM 0 HD12 LEU A 745 -9.371 1.841 -12.627 1.00 0.00 H new ATOM 0 HD13 LEU A 745 -10.332 1.659 -14.114 1.00 0.00 H new ATOM 0 HD21 LEU A 745 -11.140 4.623 -14.305 1.00 0.00 H new ATOM 0 HD22 LEU A 745 -12.280 3.274 -14.521 1.00 0.00 H new ATOM 0 HD23 LEU A 745 -12.612 4.534 -13.309 1.00 0.00 H new ATOM 576 N MET A 746 -12.917 0.811 -9.405 1.00 0.00 N ATOM 577 CA MET A 746 -13.612 -0.258 -8.699 1.00 0.00 C ATOM 578 C MET A 746 -14.438 0.305 -7.547 1.00 0.00 C ATOM 579 O MET A 746 -15.548 -0.157 -7.281 1.00 0.00 O ATOM 580 CB MET A 746 -12.609 -1.295 -8.178 1.00 0.00 C ATOM 581 CG MET A 746 -11.892 -0.880 -6.901 1.00 0.00 C ATOM 582 SD MET A 746 -10.756 -2.145 -6.300 1.00 0.00 S ATOM 583 CE MET A 746 -11.294 -2.301 -4.598 1.00 0.00 C ATOM 0 H MET A 746 -11.902 0.796 -9.302 1.00 0.00 H new ATOM 0 HA MET A 746 -14.288 -0.748 -9.400 1.00 0.00 H new ATOM 0 HB2 MET A 746 -13.133 -2.234 -7.999 1.00 0.00 H new ATOM 0 HB3 MET A 746 -11.867 -1.488 -8.953 1.00 0.00 H new ATOM 0 HG2 MET A 746 -11.340 0.042 -7.082 1.00 0.00 H new ATOM 0 HG3 MET A 746 -12.630 -0.663 -6.129 1.00 0.00 H new ATOM 0 HE1 MET A 746 -10.685 -3.049 -4.091 1.00 0.00 H new ATOM 0 HE2 MET A 746 -11.185 -1.341 -4.093 1.00 0.00 H new ATOM 0 HE3 MET A 746 -12.340 -2.607 -4.574 1.00 0.00 H new ATOM 593 N ASP A 747 -13.888 1.305 -6.865 1.00 0.00 N ATOM 594 CA ASP A 747 -14.573 1.932 -5.740 1.00 0.00 C ATOM 595 C ASP A 747 -15.902 2.537 -6.182 1.00 0.00 C ATOM 596 O ASP A 747 -16.927 2.351 -5.526 1.00 0.00 O ATOM 597 CB ASP A 747 -13.689 3.014 -5.118 1.00 0.00 C ATOM 598 CG ASP A 747 -14.323 3.645 -3.894 1.00 0.00 C ATOM 599 OD1 ASP A 747 -15.217 4.501 -4.063 1.00 0.00 O ATOM 600 OD2 ASP A 747 -13.926 3.283 -2.766 1.00 0.00 O ATOM 0 H ASP A 747 -12.970 1.698 -7.072 1.00 0.00 H new ATOM 0 HA ASP A 747 -14.774 1.163 -4.994 1.00 0.00 H new ATOM 0 HB2 ASP A 747 -12.728 2.580 -4.843 1.00 0.00 H new ATOM 0 HB3 ASP A 747 -13.489 3.787 -5.860 1.00 0.00 H new