USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 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= -0.0123 X(o=-0.012,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 160:sc= 1.25 (180deg=1.17) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 159:sc= -0.154 (180deg=-0.711) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 -0.026 -8.087 -9.145 1.00 0.00 N ATOM 547 CA ASP A 34 -1.460 -8.092 -9.389 1.00 0.00 C ATOM 548 C ASP A 34 -2.221 -7.998 -8.076 1.00 0.00 C ATOM 549 O ASP A 34 -3.291 -7.404 -8.014 1.00 0.00 O ATOM 550 CB ASP A 34 -1.875 -9.348 -10.148 1.00 0.00 C ATOM 551 CG ASP A 34 -1.200 -9.457 -11.495 1.00 0.00 C ATOM 552 OD1 ASP A 34 -1.812 -9.056 -12.511 1.00 0.00 O ATOM 553 OD2 ASP A 34 -0.046 -9.934 -11.544 1.00 0.00 O ATOM 0 HA ASP A 34 -1.704 -7.223 -10.000 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -1.632 -10.227 -9.551 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.956 -9.345 -10.286 1.00 0.00 H new ATOM 558 N HIS A 35 -1.648 -8.576 -7.017 1.00 0.00 N ATOM 559 CA HIS A 35 -2.263 -8.504 -5.692 1.00 0.00 C ATOM 560 C HIS A 35 -2.271 -7.065 -5.205 1.00 0.00 C ATOM 561 O HIS A 35 -3.293 -6.567 -4.732 1.00 0.00 O ATOM 562 CB HIS A 35 -1.533 -9.397 -4.672 1.00 0.00 C ATOM 563 CG HIS A 35 -1.703 -10.871 -4.907 1.00 0.00 C ATOM 564 ND1 HIS A 35 -0.687 -11.786 -4.720 1.00 0.00 N ATOM 565 CD2 HIS A 35 -2.785 -11.589 -5.290 1.00 0.00 C ATOM 566 CE1 HIS A 35 -1.141 -13.002 -4.978 1.00 0.00 C ATOM 567 NE2 HIS A 35 -2.407 -12.909 -5.325 1.00 0.00 N ATOM 0 H HIS A 35 -0.769 -9.093 -7.051 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.286 -8.870 -5.781 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.470 -9.158 -4.693 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.894 -9.156 -3.672 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.764 -11.197 -5.524 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.569 -13.916 -4.915 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -3.010 -13.691 -5.579 1.00 0.00 H new ATOM 575 N ASP A 36 -1.122 -6.406 -5.338 1.00 0.00 N ATOM 576 CA ASP A 36 -0.967 -5.000 -4.964 1.00 0.00 C ATOM 577 C ASP A 36 -1.974 -4.148 -5.710 1.00 0.00 C ATOM 578 O ASP A 36 -2.638 -3.293 -5.131 1.00 0.00 O ATOM 579 CB ASP A 36 0.450 -4.502 -5.302 1.00 0.00 C ATOM 580 CG ASP A 36 1.544 -5.264 -4.595 1.00 0.00 C ATOM 581 OD1 ASP A 36 2.359 -4.631 -3.910 1.00 0.00 O ATOM 582 OD2 ASP A 36 1.596 -6.505 -4.724 1.00 0.00 O ATOM 0 H ASP A 36 -0.272 -6.831 -5.708 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.133 -4.916 -3.890 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.605 -4.576 -6.378 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.527 -3.447 -5.041 1.00 0.00 H new ATOM 587 N LYS A 37 -2.090 -4.412 -7.004 1.00 0.00 N ATOM 588 CA LYS A 37 -2.991 -3.664 -7.876 1.00 0.00 C ATOM 589 C LYS A 37 -4.446 -3.831 -7.446 1.00 0.00 C ATOM 590 O LYS A 37 -5.159 -2.850 -7.262 1.00 0.00 O ATOM 591 CB LYS A 37 -2.806 -4.096 -9.348 1.00 0.00 C ATOM 592 CG LYS A 37 -3.697 -3.357 -10.338 1.00 0.00 C ATOM 593 CD LYS A 37 -3.470 -1.857 -10.294 1.00 0.00 C ATOM 594 CE LYS A 37 -4.261 -1.154 -11.381 1.00 0.00 C ATOM 595 NZ LYS A 37 -4.200 0.320 -11.248 1.00 0.00 N ATOM 0 H LYS A 37 -1.566 -5.147 -7.479 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.737 -2.607 -7.790 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.765 -3.943 -9.631 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.004 -5.165 -9.428 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.502 -3.724 -11.346 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.742 -3.573 -10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.763 -1.470 -9.318 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -2.408 -1.643 -10.416 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.874 -1.446 -12.357 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.301 -1.479 -11.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.446 0.761 -12.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.873 0.631 -10.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.238 0.604 -10.975 1.00 0.00 H new ATOM 609 N LYS A 38 -4.868 -5.073 -7.254 1.00 0.00 N ATOM 610 CA LYS A 38 -6.253 -5.358 -6.882 1.00 0.00 C ATOM 611 C LYS A 38 -6.594 -4.776 -5.515 1.00 0.00 C ATOM 612 O LYS A 38 -7.707 -4.274 -5.305 1.00 0.00 O ATOM 613 CB LYS A 38 -6.528 -6.861 -6.926 1.00 0.00 C ATOM 614 CG LYS A 38 -6.379 -7.450 -8.318 1.00 0.00 C ATOM 615 CD LYS A 38 -6.563 -8.952 -8.318 1.00 0.00 C ATOM 616 CE LYS A 38 -6.359 -9.522 -9.710 1.00 0.00 C ATOM 617 NZ LYS A 38 -6.537 -10.990 -9.738 1.00 0.00 N ATOM 0 H LYS A 38 -4.276 -5.899 -7.348 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.901 -4.874 -7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -5.844 -7.370 -6.247 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.538 -7.051 -6.563 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.111 -6.995 -8.985 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -5.393 -7.205 -8.712 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -5.856 -9.409 -7.626 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.563 -9.200 -7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.065 -9.058 -10.399 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.358 -9.271 -10.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.389 -11.339 -10.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -5.847 -11.436 -9.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.500 -11.229 -9.427 1.00 0.00 H new ATOM 631 N GLU A 39 -5.641 -4.833 -4.593 1.00 0.00 N ATOM 632 CA GLU A 39 -5.834 -4.257 -3.262 1.00 0.00 C ATOM 633 C GLU A 39 -5.911 -2.734 -3.360 1.00 0.00 C ATOM 634 O GLU A 39 -6.795 -2.106 -2.774 1.00 0.00 O ATOM 635 CB GLU A 39 -4.694 -4.669 -2.308 1.00 0.00 C ATOM 636 CG GLU A 39 -4.841 -4.123 -0.891 1.00 0.00 C ATOM 637 CD GLU A 39 -6.054 -4.673 -0.167 1.00 0.00 C ATOM 638 OE1 GLU A 39 -5.924 -5.704 0.526 1.00 0.00 O ATOM 639 OE2 GLU A 39 -7.138 -4.072 -0.273 1.00 0.00 O ATOM 0 H GLU A 39 -4.730 -5.269 -4.738 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.770 -4.640 -2.856 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -4.647 -5.757 -2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.746 -4.325 -2.722 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.944 -4.363 -0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -4.911 -3.036 -0.932 1.00 0.00 H new ATOM 646 N ALA A 40 -4.994 -2.154 -4.126 1.00 0.00 N ATOM 647 CA ALA A 40 -4.943 -0.701 -4.315 1.00 0.00 C ATOM 648 C ALA A 40 -6.241 -0.183 -4.922 1.00 0.00 C ATOM 649 O ALA A 40 -6.801 0.815 -4.451 1.00 0.00 O ATOM 650 CB ALA A 40 -3.751 -0.300 -5.183 1.00 0.00 C ATOM 0 H ALA A 40 -4.271 -2.667 -4.630 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.818 -0.245 -3.333 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.739 0.783 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.827 -0.621 -4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.836 -0.775 -6.160 1.00 0.00 H new ATOM 656 N GLU A 41 -6.723 -0.862 -5.961 1.00 0.00 N ATOM 657 CA GLU A 41 -7.975 -0.483 -6.610 1.00 0.00 C ATOM 658 C GLU A 41 -9.130 -0.530 -5.612 1.00 0.00 C ATOM 659 O GLU A 41 -10.052 0.291 -5.670 1.00 0.00 O ATOM 660 CB GLU A 41 -8.280 -1.409 -7.793 1.00 0.00 C ATOM 661 CG GLU A 41 -7.225 -1.391 -8.891 1.00 0.00 C ATOM 662 CD GLU A 41 -7.047 -0.027 -9.519 1.00 0.00 C ATOM 663 OE1 GLU A 41 -7.927 0.391 -10.294 1.00 0.00 O ATOM 664 OE2 GLU A 41 -6.014 0.623 -9.268 1.00 0.00 O ATOM 0 H GLU A 41 -6.266 -1.677 -6.371 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.864 0.536 -6.982 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -8.385 -2.429 -7.423 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -9.240 -1.125 -8.223 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.272 -1.721 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.502 -2.107 -9.664 1.00 0.00 H new ATOM 671 N ARG A 42 -9.067 -1.491 -4.693 1.00 0.00 N ATOM 672 CA ARG A 42 -10.100 -1.647 -3.669 1.00 0.00 C ATOM 673 C ARG A 42 -10.013 -0.523 -2.647 1.00 0.00 C ATOM 674 O ARG A 42 -11.016 0.112 -2.326 1.00 0.00 O ATOM 675 CB ARG A 42 -9.997 -3.021 -2.963 1.00 0.00 C ATOM 676 CG ARG A 42 -11.051 -3.233 -1.882 1.00 0.00 C ATOM 677 CD ARG A 42 -11.036 -4.657 -1.335 1.00 0.00 C ATOM 678 NE ARG A 42 -9.819 -4.974 -0.572 1.00 0.00 N ATOM 679 CZ ARG A 42 -9.762 -5.906 0.390 1.00 0.00 C ATOM 680 NH1 ARG A 42 -10.856 -6.585 0.733 1.00 0.00 N ATOM 681 NH2 ARG A 42 -8.613 -6.156 1.007 1.00 0.00 N ATOM 0 H ARG A 42 -8.312 -2.174 -4.636 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.068 -1.598 -4.168 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -10.089 -3.811 -3.708 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -9.007 -3.118 -2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.879 -2.530 -1.067 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -12.037 -3.013 -2.290 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.906 -4.802 -0.695 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -11.130 -5.358 -2.164 1.00 0.00 H new ATOM 0 HE ARG A 42 -8.968 -4.454 -0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.741 -6.397 0.263 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.808 -7.293 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -7.773 -5.639 0.749 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -8.571 -6.865 1.739 1.00 0.00 H new ATOM 695 N LYS A 43 -8.807 -0.269 -2.160 1.00 0.00 N ATOM 696 CA LYS A 43 -8.587 0.767 -1.155 1.00 0.00 C ATOM 697 C LYS A 43 -8.946 2.145 -1.671 1.00 0.00 C ATOM 698 O LYS A 43 -9.436 2.974 -0.923 1.00 0.00 O ATOM 699 CB LYS A 43 -7.148 0.742 -0.648 1.00 0.00 C ATOM 700 CG LYS A 43 -6.801 -0.525 0.107 1.00 0.00 C ATOM 701 CD LYS A 43 -7.706 -0.709 1.319 1.00 0.00 C ATOM 702 CE LYS A 43 -7.302 -1.919 2.128 1.00 0.00 C ATOM 703 NZ LYS A 43 -5.864 -1.877 2.473 1.00 0.00 N ATOM 0 H LYS A 43 -7.963 -0.766 -2.444 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.252 0.547 -0.320 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -6.470 0.850 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.984 1.601 0.003 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.897 -1.385 -0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.760 -0.486 0.429 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.663 0.181 1.946 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.740 -0.817 0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.896 -1.964 3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.517 -2.826 1.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.686 -2.491 3.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.303 -2.210 1.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.591 -0.901 2.706 1.00 0.00 H new ATOM 717 N ALA A 44 -8.708 2.386 -2.951 1.00 0.00 N ATOM 718 CA ALA A 44 -9.063 3.673 -3.550 1.00 0.00 C ATOM 719 C ALA A 44 -10.567 3.914 -3.424 1.00 0.00 C ATOM 720 O ALA A 44 -11.003 5.001 -3.056 1.00 0.00 O ATOM 721 CB ALA A 44 -8.627 3.744 -5.014 1.00 0.00 C ATOM 0 H ALA A 44 -8.276 1.720 -3.592 1.00 0.00 H new ATOM 0 HA ALA A 44 -8.533 4.457 -3.009 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -8.905 4.712 -5.430 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -7.546 3.618 -5.078 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -9.118 2.952 -5.579 1.00 0.00 H new ATOM 727 N LEU A 45 -11.349 2.884 -3.719 1.00 0.00 N ATOM 728 CA LEU A 45 -12.800 2.968 -3.608 1.00 0.00 C ATOM 729 C LEU A 45 -13.232 3.040 -2.145 1.00 0.00 C ATOM 730 O LEU A 45 -14.117 3.821 -1.786 1.00 0.00 O ATOM 731 CB LEU A 45 -13.462 1.762 -4.282 1.00 0.00 C ATOM 732 CG LEU A 45 -13.208 1.610 -5.782 1.00 0.00 C ATOM 733 CD1 LEU A 45 -13.852 0.337 -6.300 1.00 0.00 C ATOM 734 CD2 LEU A 45 -13.735 2.818 -6.541 1.00 0.00 C ATOM 0 H LEU A 45 -11.003 1.979 -4.038 1.00 0.00 H new ATOM 0 HA LEU A 45 -13.120 3.879 -4.113 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -13.118 0.857 -3.782 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -14.538 1.826 -4.120 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.132 1.547 -5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.663 0.243 -7.369 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.430 -0.522 -5.779 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -14.927 0.375 -6.124 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -13.544 2.690 -7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -14.808 2.913 -6.373 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -13.231 3.718 -6.188 1.00 0.00 H new ATOM 746 N GLU A 46 -12.586 2.237 -1.306 1.00 0.00 N ATOM 747 CA GLU A 46 -12.931 2.169 0.114 1.00 0.00 C ATOM 748 C GLU A 46 -12.550 3.454 0.857 1.00 0.00 C ATOM 749 O GLU A 46 -13.255 3.889 1.764 1.00 0.00 O ATOM 750 CB GLU A 46 -12.288 0.942 0.787 1.00 0.00 C ATOM 751 CG GLU A 46 -12.673 0.784 2.246 1.00 0.00 C ATOM 752 CD GLU A 46 -12.219 -0.529 2.834 1.00 0.00 C ATOM 753 OE1 GLU A 46 -11.056 -0.622 3.272 1.00 0.00 O ATOM 754 OE2 GLU A 46 -13.037 -1.469 2.887 1.00 0.00 O ATOM 0 H GLU A 46 -11.820 1.623 -1.583 1.00 0.00 H new ATOM 0 HA GLU A 46 -14.014 2.063 0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -12.580 0.044 0.243 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -11.204 1.022 0.712 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -12.241 1.603 2.821 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -13.756 0.864 2.342 1.00 0.00 H new ATOM 761 N ASP A 47 -11.446 4.058 0.481 1.00 0.00 N ATOM 762 CA ASP A 47 -11.025 5.303 1.122 1.00 0.00 C ATOM 763 C ASP A 47 -11.872 6.463 0.632 1.00 0.00 C ATOM 764 O ASP A 47 -12.146 7.404 1.372 1.00 0.00 O ATOM 765 CB ASP A 47 -9.535 5.591 0.876 1.00 0.00 C ATOM 766 CG ASP A 47 -9.079 6.873 1.542 1.00 0.00 C ATOM 767 OD1 ASP A 47 -9.042 6.919 2.788 1.00 0.00 O ATOM 768 OD2 ASP A 47 -8.744 7.835 0.824 1.00 0.00 O ATOM 0 H ASP A 47 -10.824 3.721 -0.254 1.00 0.00 H new ATOM 0 HA ASP A 47 -11.169 5.186 2.196 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.940 4.758 1.250 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.352 5.657 -0.197 1.00 0.00 H new