USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 35 HIS : no HD1:sc= -1.2! C(o=-1.2!,f=-4!) USER MOD Single : A 37 LYS NZ :NH3+ -141:sc= 1.16 (180deg=0.552) USER MOD Single : A 38 LYS NZ :NH3+ -161:sc= -0.0854 (180deg=-0.455) USER MOD Single : A 43 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0311) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 13.783 -14.947 -3.892 1.00 0.00 N ATOM 547 CA ASP A 34 14.967 -14.616 -3.110 1.00 0.00 C ATOM 548 C ASP A 34 14.556 -13.966 -1.804 1.00 0.00 C ATOM 549 O ASP A 34 15.069 -14.296 -0.735 1.00 0.00 O ATOM 550 CB ASP A 34 15.873 -13.661 -3.891 1.00 0.00 C ATOM 551 CG ASP A 34 16.255 -14.195 -5.248 1.00 0.00 C ATOM 552 OD1 ASP A 34 17.389 -14.688 -5.401 1.00 0.00 O ATOM 553 OD2 ASP A 34 15.422 -14.114 -6.176 1.00 0.00 O ATOM 0 HA ASP A 34 15.515 -15.535 -2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 34 15.366 -12.704 -4.012 1.00 0.00 H new ATOM 0 HB3 ASP A 34 16.777 -13.471 -3.313 1.00 0.00 H new ATOM 558 N HIS A 35 13.597 -13.054 -1.897 1.00 0.00 N ATOM 559 CA HIS A 35 13.107 -12.339 -0.725 1.00 0.00 C ATOM 560 C HIS A 35 12.261 -13.279 0.134 1.00 0.00 C ATOM 561 O HIS A 35 12.078 -13.047 1.317 1.00 0.00 O ATOM 562 CB HIS A 35 12.300 -11.083 -1.135 1.00 0.00 C ATOM 563 CG HIS A 35 12.093 -10.075 -0.026 1.00 0.00 C ATOM 564 ND1 HIS A 35 11.453 -8.869 -0.223 1.00 0.00 N ATOM 565 CD2 HIS A 35 12.434 -10.097 1.287 1.00 0.00 C ATOM 566 CE1 HIS A 35 11.408 -8.201 0.917 1.00 0.00 C ATOM 567 NE2 HIS A 35 11.992 -8.922 1.848 1.00 0.00 N ATOM 0 H HIS A 35 13.143 -12.792 -2.772 1.00 0.00 H new ATOM 0 HA HIS A 35 13.961 -11.999 -0.139 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.813 -10.592 -1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.325 -11.399 -1.507 1.00 0.00 H new ATOM 0 HD2 HIS A 35 12.957 -10.892 1.798 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.966 -7.226 1.059 1.00 0.00 H new ATOM 0 HE2 HIS A 35 12.100 -8.654 2.826 1.00 0.00 H new ATOM 575 N ASP A 36 11.760 -14.343 -0.485 1.00 0.00 N ATOM 576 CA ASP A 36 10.977 -15.372 0.230 1.00 0.00 C ATOM 577 C ASP A 36 11.778 -15.948 1.398 1.00 0.00 C ATOM 578 O ASP A 36 11.322 -15.942 2.539 1.00 0.00 O ATOM 579 CB ASP A 36 10.543 -16.503 -0.732 1.00 0.00 C ATOM 580 CG ASP A 36 9.994 -17.727 -0.015 1.00 0.00 C ATOM 581 OD1 ASP A 36 8.858 -17.679 0.476 1.00 0.00 O ATOM 582 OD2 ASP A 36 10.698 -18.762 0.023 1.00 0.00 O ATOM 0 H ASP A 36 11.877 -14.525 -1.482 1.00 0.00 H new ATOM 0 HA ASP A 36 10.081 -14.895 0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.784 -16.119 -1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.397 -16.800 -1.341 1.00 0.00 H new ATOM 587 N LYS A 37 12.987 -16.414 1.112 1.00 0.00 N ATOM 588 CA LYS A 37 13.839 -16.985 2.150 1.00 0.00 C ATOM 589 C LYS A 37 14.493 -15.896 2.972 1.00 0.00 C ATOM 590 O LYS A 37 14.654 -16.032 4.182 1.00 0.00 O ATOM 591 CB LYS A 37 14.913 -17.896 1.546 1.00 0.00 C ATOM 592 CG LYS A 37 14.361 -19.109 0.824 1.00 0.00 C ATOM 593 CD LYS A 37 13.513 -19.964 1.750 1.00 0.00 C ATOM 594 CE LYS A 37 12.986 -21.192 1.038 1.00 0.00 C ATOM 595 NZ LYS A 37 12.262 -20.834 -0.203 1.00 0.00 N ATOM 0 H LYS A 37 13.398 -16.409 0.179 1.00 0.00 H new ATOM 0 HA LYS A 37 13.202 -17.584 2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 37 15.517 -17.315 0.849 1.00 0.00 H new ATOM 0 HB3 LYS A 37 15.579 -18.232 2.341 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.761 -18.787 -0.027 1.00 0.00 H new ATOM 0 HG3 LYS A 37 15.183 -19.704 0.427 1.00 0.00 H new ATOM 0 HD2 LYS A 37 14.106 -20.268 2.612 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.678 -19.375 2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.815 -21.857 0.797 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.320 -21.741 1.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 11.428 -21.447 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.958 -19.841 -0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.891 -20.963 -1.021 1.00 0.00 H new ATOM 609 N LYS A 38 14.865 -14.814 2.308 1.00 0.00 N ATOM 610 CA LYS A 38 15.527 -13.694 2.979 1.00 0.00 C ATOM 611 C LYS A 38 14.620 -13.066 4.041 1.00 0.00 C ATOM 612 O LYS A 38 15.079 -12.710 5.126 1.00 0.00 O ATOM 613 CB LYS A 38 15.977 -12.631 1.963 1.00 0.00 C ATOM 614 CG LYS A 38 16.800 -11.504 2.565 1.00 0.00 C ATOM 615 CD LYS A 38 18.052 -12.029 3.247 1.00 0.00 C ATOM 616 CE LYS A 38 18.969 -10.895 3.671 1.00 0.00 C ATOM 617 NZ LYS A 38 19.473 -10.132 2.500 1.00 0.00 N ATOM 0 H LYS A 38 14.723 -14.682 1.307 1.00 0.00 H new ATOM 0 HA LYS A 38 16.411 -14.089 3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 38 16.562 -13.116 1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 38 15.095 -12.206 1.484 1.00 0.00 H new ATOM 0 HG2 LYS A 38 17.080 -10.799 1.782 1.00 0.00 H new ATOM 0 HG3 LYS A 38 16.194 -10.956 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 38 17.772 -12.619 4.120 1.00 0.00 H new ATOM 0 HD3 LYS A 38 18.585 -12.696 2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 38 18.432 -10.223 4.340 1.00 0.00 H new ATOM 0 HE3 LYS A 38 19.811 -11.298 4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 20.319 -9.594 2.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 19.716 -10.792 1.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.737 -9.475 2.171 1.00 0.00 H new ATOM 631 N GLU A 39 13.335 -12.948 3.732 1.00 0.00 N ATOM 632 CA GLU A 39 12.394 -12.357 4.675 1.00 0.00 C ATOM 633 C GLU A 39 12.056 -13.351 5.762 1.00 0.00 C ATOM 634 O GLU A 39 11.977 -12.993 6.926 1.00 0.00 O ATOM 635 CB GLU A 39 11.110 -11.886 3.989 1.00 0.00 C ATOM 636 CG GLU A 39 10.274 -10.962 4.853 1.00 0.00 C ATOM 637 CD GLU A 39 11.004 -9.677 5.174 1.00 0.00 C ATOM 638 OE1 GLU A 39 11.004 -8.767 4.319 1.00 0.00 O ATOM 639 OE2 GLU A 39 11.587 -9.564 6.271 1.00 0.00 O ATOM 0 H GLU A 39 12.924 -13.249 2.848 1.00 0.00 H new ATOM 0 HA GLU A 39 12.877 -11.482 5.111 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.368 -11.372 3.063 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.513 -12.755 3.715 1.00 0.00 H new ATOM 0 HG2 GLU A 39 9.341 -10.731 4.340 1.00 0.00 H new ATOM 0 HG3 GLU A 39 10.011 -11.471 5.780 1.00 0.00 H new ATOM 646 N ALA A 40 11.862 -14.608 5.372 1.00 0.00 N ATOM 647 CA ALA A 40 11.557 -15.666 6.337 1.00 0.00 C ATOM 648 C ALA A 40 12.656 -15.753 7.383 1.00 0.00 C ATOM 649 O ALA A 40 12.387 -15.863 8.574 1.00 0.00 O ATOM 650 CB ALA A 40 11.381 -17.014 5.641 1.00 0.00 C ATOM 0 H ALA A 40 11.910 -14.920 4.402 1.00 0.00 H new ATOM 0 HA ALA A 40 10.617 -15.416 6.828 1.00 0.00 H new ATOM 0 HB1 ALA A 40 11.155 -17.780 6.383 1.00 0.00 H new ATOM 0 HB2 ALA A 40 10.561 -16.950 4.925 1.00 0.00 H new ATOM 0 HB3 ALA A 40 12.300 -17.276 5.117 1.00 0.00 H new ATOM 656 N GLU A 41 13.895 -15.680 6.921 1.00 0.00 N ATOM 657 CA GLU A 41 15.054 -15.724 7.808 1.00 0.00 C ATOM 658 C GLU A 41 15.089 -14.489 8.712 1.00 0.00 C ATOM 659 O GLU A 41 15.231 -14.605 9.927 1.00 0.00 O ATOM 660 CB GLU A 41 16.357 -15.840 6.993 1.00 0.00 C ATOM 661 CG GLU A 41 17.617 -15.897 7.836 1.00 0.00 C ATOM 662 CD GLU A 41 18.857 -16.109 6.998 1.00 0.00 C ATOM 663 OE1 GLU A 41 19.364 -17.257 6.957 1.00 0.00 O ATOM 664 OE2 GLU A 41 19.323 -15.138 6.366 1.00 0.00 O ATOM 0 H GLU A 41 14.127 -15.589 5.932 1.00 0.00 H new ATOM 0 HA GLU A 41 14.968 -16.607 8.441 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.307 -16.736 6.375 1.00 0.00 H new ATOM 0 HB3 GLU A 41 16.425 -14.989 6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.716 -14.970 8.400 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.529 -16.705 8.563 1.00 0.00 H new ATOM 671 N ARG A 42 14.930 -13.312 8.113 1.00 0.00 N ATOM 672 CA ARG A 42 14.949 -12.054 8.870 1.00 0.00 C ATOM 673 C ARG A 42 13.811 -12.004 9.889 1.00 0.00 C ATOM 674 O ARG A 42 14.019 -11.663 11.052 1.00 0.00 O ATOM 675 CB ARG A 42 14.874 -10.833 7.930 1.00 0.00 C ATOM 676 CG ARG A 42 14.845 -9.500 8.664 1.00 0.00 C ATOM 677 CD ARG A 42 15.076 -8.331 7.721 1.00 0.00 C ATOM 678 NE ARG A 42 14.010 -8.166 6.728 1.00 0.00 N ATOM 679 CZ ARG A 42 13.996 -7.188 5.813 1.00 0.00 C ATOM 680 NH1 ARG A 42 15.000 -6.316 5.755 1.00 0.00 N ATOM 681 NH2 ARG A 42 12.990 -7.087 4.958 1.00 0.00 N ATOM 0 H ARG A 42 14.787 -13.198 7.110 1.00 0.00 H new ATOM 0 HA ARG A 42 15.896 -12.016 9.408 1.00 0.00 H new ATOM 0 HB2 ARG A 42 15.732 -10.849 7.258 1.00 0.00 H new ATOM 0 HB3 ARG A 42 13.981 -10.916 7.310 1.00 0.00 H new ATOM 0 HG2 ARG A 42 13.883 -9.380 9.162 1.00 0.00 H new ATOM 0 HG3 ARG A 42 15.609 -9.496 9.441 1.00 0.00 H new ATOM 0 HD2 ARG A 42 15.164 -7.415 8.305 1.00 0.00 H new ATOM 0 HD3 ARG A 42 16.025 -8.472 7.204 1.00 0.00 H new ATOM 0 HE ARG A 42 13.237 -8.832 6.734 1.00 0.00 H new ATOM 0 HH11 ARG A 42 15.780 -6.393 6.407 1.00 0.00 H new ATOM 0 HH12 ARG A 42 14.989 -5.571 5.058 1.00 0.00 H new ATOM 0 HH21 ARG A 42 12.221 -7.756 4.994 1.00 0.00 H new ATOM 0 HH22 ARG A 42 12.984 -6.340 4.263 1.00 0.00 H new ATOM 695 N LYS A 43 12.620 -12.353 9.443 1.00 0.00 N ATOM 696 CA LYS A 43 11.439 -12.348 10.304 1.00 0.00 C ATOM 697 C LYS A 43 11.589 -13.353 11.444 1.00 0.00 C ATOM 698 O LYS A 43 11.258 -13.054 12.598 1.00 0.00 O ATOM 699 CB LYS A 43 10.172 -12.642 9.489 1.00 0.00 C ATOM 700 CG LYS A 43 8.905 -12.690 10.314 1.00 0.00 C ATOM 701 CD LYS A 43 7.697 -12.934 9.437 1.00 0.00 C ATOM 702 CE LYS A 43 6.464 -13.223 10.267 1.00 0.00 C ATOM 703 NZ LYS A 43 6.093 -12.089 11.137 1.00 0.00 N ATOM 0 H LYS A 43 12.438 -12.647 8.483 1.00 0.00 H new ATOM 0 HA LYS A 43 11.345 -11.353 10.740 1.00 0.00 H new ATOM 0 HB2 LYS A 43 10.063 -11.878 8.719 1.00 0.00 H new ATOM 0 HB3 LYS A 43 10.296 -13.596 8.977 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.983 -13.480 11.061 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.783 -11.751 10.855 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.519 -12.061 8.809 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.893 -13.773 8.769 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.630 -13.457 9.605 1.00 0.00 H new ATOM 0 HE3 LYS A 43 6.641 -14.106 10.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.181 -12.287 11.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.824 -11.956 11.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.013 -11.224 10.565 1.00 0.00 H new ATOM 717 N ALA A 44 12.119 -14.531 11.126 1.00 0.00 N ATOM 718 CA ALA A 44 12.322 -15.575 12.132 1.00 0.00 C ATOM 719 C ALA A 44 13.328 -15.130 13.185 1.00 0.00 C ATOM 720 O ALA A 44 13.315 -15.614 14.305 1.00 0.00 O ATOM 721 CB ALA A 44 12.773 -16.888 11.496 1.00 0.00 C ATOM 0 H ALA A 44 12.415 -14.788 10.184 1.00 0.00 H new ATOM 0 HA ALA A 44 11.361 -15.746 12.617 1.00 0.00 H new ATOM 0 HB1 ALA A 44 12.914 -17.639 12.273 1.00 0.00 H new ATOM 0 HB2 ALA A 44 12.014 -17.231 10.793 1.00 0.00 H new ATOM 0 HB3 ALA A 44 13.714 -16.732 10.968 1.00 0.00 H new ATOM 727 N LEU A 45 14.208 -14.228 12.819 1.00 0.00 N ATOM 728 CA LEU A 45 15.185 -13.705 13.772 1.00 0.00 C ATOM 729 C LEU A 45 14.649 -12.485 14.496 1.00 0.00 C ATOM 730 O LEU A 45 15.176 -12.083 15.536 1.00 0.00 O ATOM 731 CB LEU A 45 16.538 -13.386 13.105 1.00 0.00 C ATOM 732 CG LEU A 45 17.540 -14.545 13.018 1.00 0.00 C ATOM 733 CD1 LEU A 45 16.928 -15.751 12.338 1.00 0.00 C ATOM 734 CD2 LEU A 45 18.799 -14.101 12.287 1.00 0.00 C ATOM 0 H LEU A 45 14.276 -13.838 11.879 1.00 0.00 H new ATOM 0 HA LEU A 45 15.359 -14.493 14.504 1.00 0.00 H new ATOM 0 HB2 LEU A 45 16.345 -13.023 12.095 1.00 0.00 H new ATOM 0 HB3 LEU A 45 17.006 -12.569 13.653 1.00 0.00 H new ATOM 0 HG LEU A 45 17.808 -14.836 14.034 1.00 0.00 H new ATOM 0 HD11 LEU A 45 17.663 -16.555 12.292 1.00 0.00 H new ATOM 0 HD12 LEU A 45 16.059 -16.086 12.904 1.00 0.00 H new ATOM 0 HD13 LEU A 45 16.621 -15.482 11.327 1.00 0.00 H new ATOM 0 HD21 LEU A 45 19.501 -14.933 12.233 1.00 0.00 H new ATOM 0 HD22 LEU A 45 18.540 -13.779 11.279 1.00 0.00 H new ATOM 0 HD23 LEU A 45 19.259 -13.273 12.825 1.00 0.00 H new ATOM 746 N GLU A 46 13.607 -11.902 13.954 1.00 0.00 N ATOM 747 CA GLU A 46 13.006 -10.724 14.548 1.00 0.00 C ATOM 748 C GLU A 46 11.975 -11.120 15.601 1.00 0.00 C ATOM 749 O GLU A 46 11.979 -10.594 16.717 1.00 0.00 O ATOM 750 CB GLU A 46 12.344 -9.846 13.470 1.00 0.00 C ATOM 751 CG GLU A 46 11.874 -8.493 13.980 1.00 0.00 C ATOM 752 CD GLU A 46 13.023 -7.576 14.340 1.00 0.00 C ATOM 753 OE1 GLU A 46 13.393 -6.729 13.502 1.00 0.00 O ATOM 754 OE2 GLU A 46 13.560 -7.693 15.460 1.00 0.00 O ATOM 0 H GLU A 46 13.153 -12.223 13.099 1.00 0.00 H new ATOM 0 HA GLU A 46 13.797 -10.149 15.029 1.00 0.00 H new ATOM 0 HB2 GLU A 46 13.053 -9.690 12.657 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.492 -10.382 13.052 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.258 -8.016 13.218 1.00 0.00 H new ATOM 0 HG3 GLU A 46 11.242 -8.639 14.856 1.00 0.00 H new ATOM 761 N ASP A 47 11.109 -12.059 15.252 1.00 0.00 N ATOM 762 CA ASP A 47 10.031 -12.464 16.154 1.00 0.00 C ATOM 763 C ASP A 47 10.058 -13.968 16.462 1.00 0.00 C ATOM 764 O ASP A 47 9.627 -14.384 17.534 1.00 0.00 O ATOM 765 CB ASP A 47 8.680 -12.076 15.543 1.00 0.00 C ATOM 766 CG ASP A 47 7.557 -12.020 16.560 1.00 0.00 C ATOM 767 OD1 ASP A 47 6.682 -12.913 16.549 1.00 0.00 O ATOM 768 OD2 ASP A 47 7.526 -11.057 17.360 1.00 0.00 O ATOM 0 H ASP A 47 11.127 -12.554 14.360 1.00 0.00 H new ATOM 0 HA ASP A 47 10.178 -11.942 17.100 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.773 -11.103 15.061 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.421 -12.794 14.765 1.00 0.00 H new