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= 0.488 K(o=0.49,f=-3.6!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ -171:sc=-0.00747 (180deg=-0.139) USER MOD Single : A 43 LYS NZ :NH3+ -120:sc= 0.681 (180deg=-0.587) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 11.882 -6.773 -1.071 1.00 0.00 N ATOM 547 CA ASP A 34 11.452 -5.597 -0.320 1.00 0.00 C ATOM 548 C ASP A 34 10.282 -5.935 0.598 1.00 0.00 C ATOM 549 O ASP A 34 10.193 -5.434 1.724 1.00 0.00 O ATOM 550 CB ASP A 34 11.046 -4.468 -1.276 1.00 0.00 C ATOM 551 CG ASP A 34 12.179 -4.014 -2.171 1.00 0.00 C ATOM 552 OD1 ASP A 34 12.791 -2.961 -1.876 1.00 0.00 O ATOM 553 OD2 ASP A 34 12.458 -4.695 -3.185 1.00 0.00 O ATOM 0 HA ASP A 34 12.292 -5.265 0.290 1.00 0.00 H new ATOM 0 HB2 ASP A 34 10.214 -4.805 -1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.687 -3.619 -0.695 1.00 0.00 H new ATOM 558 N HIS A 35 9.396 -6.801 0.115 1.00 0.00 N ATOM 559 CA HIS A 35 8.211 -7.189 0.880 1.00 0.00 C ATOM 560 C HIS A 35 8.564 -7.852 2.212 1.00 0.00 C ATOM 561 O HIS A 35 8.004 -7.489 3.243 1.00 0.00 O ATOM 562 CB HIS A 35 7.270 -8.108 0.073 1.00 0.00 C ATOM 563 CG HIS A 35 6.064 -8.539 0.860 1.00 0.00 C ATOM 564 ND1 HIS A 35 5.028 -7.690 1.177 1.00 0.00 N ATOM 565 CD2 HIS A 35 5.766 -9.720 1.445 1.00 0.00 C ATOM 566 CE1 HIS A 35 4.150 -8.330 1.927 1.00 0.00 C ATOM 567 NE2 HIS A 35 4.575 -9.565 2.105 1.00 0.00 N ATOM 0 H HIS A 35 9.474 -7.247 -0.799 1.00 0.00 H new ATOM 0 HA HIS A 35 7.686 -6.258 1.093 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.944 -7.587 -0.827 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.821 -8.991 -0.252 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.359 -10.622 1.401 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.238 -7.912 2.327 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.096 -10.286 2.645 1.00 0.00 H new ATOM 575 N ASP A 36 9.493 -8.815 2.201 1.00 0.00 N ATOM 576 CA ASP A 36 9.821 -9.548 3.437 1.00 0.00 C ATOM 577 C ASP A 36 10.368 -8.622 4.514 1.00 0.00 C ATOM 578 O ASP A 36 10.175 -8.867 5.707 1.00 0.00 O ATOM 579 CB ASP A 36 10.774 -10.750 3.194 1.00 0.00 C ATOM 580 CG ASP A 36 12.236 -10.375 2.991 1.00 0.00 C ATOM 581 OD1 ASP A 36 12.919 -10.039 3.989 1.00 0.00 O ATOM 582 OD2 ASP A 36 12.724 -10.470 1.851 1.00 0.00 O ATOM 0 H ASP A 36 10.020 -9.102 1.376 1.00 0.00 H new ATOM 0 HA ASP A 36 8.880 -9.964 3.797 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.702 -11.430 4.043 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.429 -11.298 2.317 1.00 0.00 H new ATOM 587 N LYS A 37 11.027 -7.549 4.102 1.00 0.00 N ATOM 588 CA LYS A 37 11.554 -6.587 5.061 1.00 0.00 C ATOM 589 C LYS A 37 10.425 -5.727 5.618 1.00 0.00 C ATOM 590 O LYS A 37 10.316 -5.534 6.831 1.00 0.00 O ATOM 591 CB LYS A 37 12.645 -5.698 4.437 1.00 0.00 C ATOM 592 CG LYS A 37 13.249 -4.706 5.426 1.00 0.00 C ATOM 593 CD LYS A 37 14.427 -3.948 4.831 1.00 0.00 C ATOM 594 CE LYS A 37 15.607 -4.871 4.553 1.00 0.00 C ATOM 595 NZ LYS A 37 16.816 -4.114 4.148 1.00 0.00 N ATOM 0 H LYS A 37 11.208 -7.323 3.124 1.00 0.00 H new ATOM 0 HA LYS A 37 12.013 -7.148 5.875 1.00 0.00 H new ATOM 0 HB2 LYS A 37 13.437 -6.332 4.038 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.221 -5.150 3.596 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.483 -3.996 5.740 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.575 -5.239 6.319 1.00 0.00 H new ATOM 0 HD2 LYS A 37 14.118 -3.463 3.905 1.00 0.00 H new ATOM 0 HD3 LYS A 37 14.736 -3.159 5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 37 15.827 -5.457 5.445 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.339 -5.576 3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 17.597 -4.777 3.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 16.614 -3.574 3.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 17.087 -3.459 4.909 1.00 0.00 H new ATOM 609 N LYS A 38 9.567 -5.238 4.728 1.00 0.00 N ATOM 610 CA LYS A 38 8.448 -4.389 5.142 1.00 0.00 C ATOM 611 C LYS A 38 7.467 -5.180 6.008 1.00 0.00 C ATOM 612 O LYS A 38 6.937 -4.664 6.997 1.00 0.00 O ATOM 613 CB LYS A 38 7.712 -3.790 3.928 1.00 0.00 C ATOM 614 CG LYS A 38 6.659 -2.762 4.313 1.00 0.00 C ATOM 615 CD LYS A 38 5.875 -2.267 3.111 1.00 0.00 C ATOM 616 CE LYS A 38 4.935 -1.130 3.495 1.00 0.00 C ATOM 617 NZ LYS A 38 3.988 -1.518 4.578 1.00 0.00 N ATOM 0 H LYS A 38 9.621 -5.411 3.724 1.00 0.00 H new ATOM 0 HA LYS A 38 8.860 -3.567 5.727 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.440 -3.324 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.237 -4.594 3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.972 -3.201 5.037 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.141 -1.916 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.565 -1.927 2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.300 -3.089 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.522 -0.271 3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.370 -0.817 2.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.274 -0.771 4.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.517 -2.410 4.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.511 -1.644 5.468 1.00 0.00 H new ATOM 631 N GLU A 39 7.234 -6.432 5.631 1.00 0.00 N ATOM 632 CA GLU A 39 6.327 -7.305 6.377 1.00 0.00 C ATOM 633 C GLU A 39 6.875 -7.587 7.776 1.00 0.00 C ATOM 634 O GLU A 39 6.143 -7.529 8.763 1.00 0.00 O ATOM 635 CB GLU A 39 6.093 -8.626 5.627 1.00 0.00 C ATOM 636 CG GLU A 39 4.992 -9.472 6.224 1.00 0.00 C ATOM 637 CD GLU A 39 4.856 -10.816 5.552 1.00 0.00 C ATOM 638 OE1 GLU A 39 4.492 -10.852 4.360 1.00 0.00 O ATOM 639 OE2 GLU A 39 5.104 -11.841 6.223 1.00 0.00 O ATOM 0 H GLU A 39 7.660 -6.868 4.813 1.00 0.00 H new ATOM 0 HA GLU A 39 5.372 -6.788 6.473 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.848 -8.406 4.588 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.019 -9.200 5.622 1.00 0.00 H new ATOM 0 HG2 GLU A 39 5.189 -9.620 7.286 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.046 -8.936 6.148 1.00 0.00 H new ATOM 646 N ALA A 40 8.174 -7.879 7.853 1.00 0.00 N ATOM 647 CA ALA A 40 8.825 -8.139 9.144 1.00 0.00 C ATOM 648 C ALA A 40 8.720 -6.915 10.043 1.00 0.00 C ATOM 649 O ALA A 40 8.590 -7.031 11.268 1.00 0.00 O ATOM 650 CB ALA A 40 10.286 -8.539 8.958 1.00 0.00 C ATOM 0 H ALA A 40 8.794 -7.942 7.046 1.00 0.00 H new ATOM 0 HA ALA A 40 8.309 -8.973 9.620 1.00 0.00 H new ATOM 0 HB1 ALA A 40 10.739 -8.724 9.932 1.00 0.00 H new ATOM 0 HB2 ALA A 40 10.341 -9.444 8.354 1.00 0.00 H new ATOM 0 HB3 ALA A 40 10.822 -7.734 8.455 1.00 0.00 H new ATOM 656 N GLU A 41 8.783 -5.745 9.421 1.00 0.00 N ATOM 657 CA GLU A 41 8.636 -4.471 10.126 1.00 0.00 C ATOM 658 C GLU A 41 7.224 -4.353 10.701 1.00 0.00 C ATOM 659 O GLU A 41 7.035 -3.919 11.844 1.00 0.00 O ATOM 660 CB GLU A 41 8.919 -3.299 9.175 1.00 0.00 C ATOM 661 CG GLU A 41 8.744 -1.930 9.799 1.00 0.00 C ATOM 662 CD GLU A 41 8.891 -0.825 8.785 1.00 0.00 C ATOM 663 OE1 GLU A 41 9.994 -0.261 8.670 1.00 0.00 O ATOM 664 OE2 GLU A 41 7.902 -0.524 8.081 1.00 0.00 O ATOM 0 H GLU A 41 8.937 -5.648 8.417 1.00 0.00 H new ATOM 0 HA GLU A 41 9.356 -4.437 10.944 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.940 -3.387 8.803 1.00 0.00 H new ATOM 0 HB3 GLU A 41 8.257 -3.379 8.313 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.760 -1.867 10.264 1.00 0.00 H new ATOM 0 HG3 GLU A 41 9.481 -1.796 10.591 1.00 0.00 H new ATOM 671 N ARG A 42 6.238 -4.748 9.892 1.00 0.00 N ATOM 672 CA ARG A 42 4.832 -4.732 10.313 1.00 0.00 C ATOM 673 C ARG A 42 4.640 -5.650 11.506 1.00 0.00 C ATOM 674 O ARG A 42 4.027 -5.266 12.507 1.00 0.00 O ATOM 675 CB ARG A 42 3.900 -5.187 9.171 1.00 0.00 C ATOM 676 CG ARG A 42 2.438 -5.296 9.588 1.00 0.00 C ATOM 677 CD ARG A 42 1.658 -6.211 8.658 1.00 0.00 C ATOM 678 NE ARG A 42 1.718 -5.767 7.268 1.00 0.00 N ATOM 679 CZ ARG A 42 1.129 -6.396 6.253 1.00 0.00 C ATOM 680 NH1 ARG A 42 0.417 -7.492 6.474 1.00 0.00 N ATOM 681 NH2 ARG A 42 1.247 -5.924 5.016 1.00 0.00 N ATOM 0 H ARG A 42 6.386 -5.084 8.940 1.00 0.00 H new ATOM 0 HA ARG A 42 4.576 -3.708 10.584 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.982 -4.483 8.343 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.237 -6.155 8.801 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.377 -5.675 10.608 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.984 -4.305 9.589 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.054 -7.224 8.731 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.617 -6.252 8.980 1.00 0.00 H new ATOM 0 HE ARG A 42 2.246 -4.919 7.061 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.320 -7.854 7.422 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.034 -7.973 5.696 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.790 -5.078 4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.795 -6.408 4.240 1.00 0.00 H new ATOM 695 N LYS A 43 5.172 -6.865 11.386 1.00 0.00 N ATOM 696 CA LYS A 43 5.070 -7.861 12.445 1.00 0.00 C ATOM 697 C LYS A 43 5.581 -7.303 13.762 1.00 0.00 C ATOM 698 O LYS A 43 4.877 -7.338 14.758 1.00 0.00 O ATOM 699 CB LYS A 43 5.852 -9.138 12.093 1.00 0.00 C ATOM 700 CG LYS A 43 5.715 -10.230 13.138 1.00 0.00 C ATOM 701 CD LYS A 43 6.703 -11.355 12.909 1.00 0.00 C ATOM 702 CE LYS A 43 6.533 -12.453 13.947 1.00 0.00 C ATOM 703 NZ LYS A 43 6.746 -11.962 15.332 1.00 0.00 N ATOM 0 H LYS A 43 5.680 -7.182 10.560 1.00 0.00 H new ATOM 0 HA LYS A 43 4.015 -8.115 12.547 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.503 -9.517 11.133 1.00 0.00 H new ATOM 0 HB3 LYS A 43 6.906 -8.889 11.973 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.871 -9.806 14.130 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.700 -10.628 13.117 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.562 -11.769 11.911 1.00 0.00 H new ATOM 0 HD3 LYS A 43 7.720 -10.964 12.951 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.531 -12.875 13.864 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.237 -13.259 13.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 7.534 -12.483 15.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 6.972 -10.947 15.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.881 -12.112 15.890 1.00 0.00 H new ATOM 717 N ALA A 44 6.796 -6.758 13.739 1.00 0.00 N ATOM 718 CA ALA A 44 7.431 -6.215 14.955 1.00 0.00 C ATOM 719 C ALA A 44 6.558 -5.159 15.625 1.00 0.00 C ATOM 720 O ALA A 44 6.523 -5.049 16.859 1.00 0.00 O ATOM 721 CB ALA A 44 8.810 -5.634 14.641 1.00 0.00 C ATOM 0 H ALA A 44 7.366 -6.677 12.897 1.00 0.00 H new ATOM 0 HA ALA A 44 7.550 -7.045 15.651 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.256 -5.241 15.555 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.450 -6.416 14.233 1.00 0.00 H new ATOM 0 HB3 ALA A 44 8.709 -4.830 13.912 1.00 0.00 H new ATOM 727 N LEU A 45 5.848 -4.393 14.814 1.00 0.00 N ATOM 728 CA LEU A 45 4.978 -3.348 15.318 1.00 0.00 C ATOM 729 C LEU A 45 3.739 -3.947 15.979 1.00 0.00 C ATOM 730 O LEU A 45 3.315 -3.496 17.044 1.00 0.00 O ATOM 731 CB LEU A 45 4.575 -2.398 14.185 1.00 0.00 C ATOM 732 CG LEU A 45 3.732 -1.184 14.589 1.00 0.00 C ATOM 733 CD1 LEU A 45 4.493 -0.298 15.565 1.00 0.00 C ATOM 734 CD2 LEU A 45 3.325 -0.393 13.358 1.00 0.00 C ATOM 0 H LEU A 45 5.859 -4.478 13.798 1.00 0.00 H new ATOM 0 HA LEU A 45 5.525 -2.780 16.071 1.00 0.00 H new ATOM 0 HB2 LEU A 45 5.483 -2.039 13.700 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.020 -2.968 13.440 1.00 0.00 H new ATOM 0 HG LEU A 45 2.831 -1.542 15.088 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.875 0.557 15.838 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.737 -0.869 16.461 1.00 0.00 H new ATOM 0 HD13 LEU A 45 5.412 0.053 15.097 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.727 0.467 13.659 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.217 -0.049 12.835 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.739 -1.029 12.695 1.00 0.00 H new ATOM 746 N GLU A 46 3.175 -4.973 15.355 1.00 0.00 N ATOM 747 CA GLU A 46 1.989 -5.625 15.895 1.00 0.00 C ATOM 748 C GLU A 46 2.338 -6.529 17.064 1.00 0.00 C ATOM 749 O GLU A 46 1.505 -6.741 17.950 1.00 0.00 O ATOM 750 CB GLU A 46 1.237 -6.414 14.823 1.00 0.00 C ATOM 751 CG GLU A 46 0.668 -5.548 13.715 1.00 0.00 C ATOM 752 CD GLU A 46 -0.157 -4.384 14.241 1.00 0.00 C ATOM 753 OE1 GLU A 46 -0.172 -3.328 13.587 1.00 0.00 O ATOM 754 OE2 GLU A 46 -0.790 -4.517 15.314 1.00 0.00 O ATOM 0 H GLU A 46 3.517 -5.370 14.480 1.00 0.00 H new ATOM 0 HA GLU A 46 1.331 -4.834 16.255 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.912 -7.150 14.386 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.424 -6.966 15.294 1.00 0.00 H new ATOM 0 HG2 GLU A 46 1.485 -5.162 13.106 1.00 0.00 H new ATOM 0 HG3 GLU A 46 0.047 -6.162 13.063 1.00 0.00 H new ATOM 761 N ASP A 47 3.561 -7.076 17.049 1.00 0.00 N ATOM 762 CA ASP A 47 4.050 -7.917 18.150 1.00 0.00 C ATOM 763 C ASP A 47 3.870 -7.203 19.460 1.00 0.00 C ATOM 764 O ASP A 47 3.155 -7.675 20.343 1.00 0.00 O ATOM 765 CB ASP A 47 5.542 -8.287 17.984 1.00 0.00 C ATOM 766 CG ASP A 47 5.772 -9.477 17.077 1.00 0.00 C ATOM 767 OD1 ASP A 47 5.321 -10.577 17.414 1.00 0.00 O ATOM 768 OD2 ASP A 47 6.440 -9.324 16.041 1.00 0.00 O ATOM 0 H ASP A 47 4.229 -6.952 16.288 1.00 0.00 H new ATOM 0 HA ASP A 47 3.466 -8.837 18.133 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.079 -7.427 17.585 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.966 -8.501 18.965 1.00 0.00 H new