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= -0.118 X(o=-0.12,f=-0.6) USER MOD Single : A 37 LYS NZ :NH3+ -153:sc= 1.17 (180deg=0.756) USER MOD Single : A 38 LYS NZ :NH3+ 157:sc= 0.949 (180deg=0.504) USER MOD Single : A 43 LYS NZ :NH3+ -168:sc= -0.0355 (180deg=-0.239) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 9.781 -7.892 -8.178 1.00 0.00 N ATOM 547 CA ASP A 34 9.054 -7.043 -7.229 1.00 0.00 C ATOM 548 C ASP A 34 9.402 -7.391 -5.786 1.00 0.00 C ATOM 549 O ASP A 34 9.134 -6.607 -4.874 1.00 0.00 O ATOM 550 CB ASP A 34 7.538 -7.155 -7.433 1.00 0.00 C ATOM 551 CG ASP A 34 7.077 -6.654 -8.786 1.00 0.00 C ATOM 552 OD1 ASP A 34 6.642 -5.487 -8.875 1.00 0.00 O ATOM 553 OD2 ASP A 34 7.138 -7.426 -9.768 1.00 0.00 O ATOM 0 HA ASP A 34 9.362 -6.016 -7.423 1.00 0.00 H new ATOM 0 HB2 ASP A 34 7.239 -8.197 -7.318 1.00 0.00 H new ATOM 0 HB3 ASP A 34 7.030 -6.589 -6.652 1.00 0.00 H new ATOM 558 N HIS A 35 10.012 -8.565 -5.583 1.00 0.00 N ATOM 559 CA HIS A 35 10.378 -9.031 -4.235 1.00 0.00 C ATOM 560 C HIS A 35 11.284 -8.017 -3.535 1.00 0.00 C ATOM 561 O HIS A 35 11.203 -7.832 -2.326 1.00 0.00 O ATOM 562 CB HIS A 35 11.071 -10.420 -4.277 1.00 0.00 C ATOM 563 CG HIS A 35 12.523 -10.388 -4.696 1.00 0.00 C ATOM 564 ND1 HIS A 35 12.956 -9.865 -5.899 1.00 0.00 N ATOM 565 CD2 HIS A 35 13.639 -10.801 -4.052 1.00 0.00 C ATOM 566 CE1 HIS A 35 14.270 -9.962 -5.973 1.00 0.00 C ATOM 567 NE2 HIS A 35 14.705 -10.523 -4.869 1.00 0.00 N ATOM 0 H HIS A 35 10.263 -9.210 -6.332 1.00 0.00 H new ATOM 0 HA HIS A 35 9.453 -9.131 -3.667 1.00 0.00 H new ATOM 0 HB2 HIS A 35 11.002 -10.876 -3.289 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.523 -11.064 -4.964 1.00 0.00 H new ATOM 0 HD2 HIS A 35 13.682 -11.263 -3.077 1.00 0.00 H new ATOM 0 HE1 HIS A 35 14.883 -9.636 -6.800 1.00 0.00 H new ATOM 0 HE2 HIS A 35 15.682 -10.721 -4.653 1.00 0.00 H new ATOM 575 N ASP A 36 12.137 -7.362 -4.314 1.00 0.00 N ATOM 576 CA ASP A 36 13.069 -6.372 -3.770 1.00 0.00 C ATOM 577 C ASP A 36 12.326 -5.159 -3.248 1.00 0.00 C ATOM 578 O ASP A 36 12.559 -4.712 -2.123 1.00 0.00 O ATOM 579 CB ASP A 36 14.099 -5.938 -4.824 1.00 0.00 C ATOM 580 CG ASP A 36 15.008 -4.829 -4.325 1.00 0.00 C ATOM 581 OD1 ASP A 36 16.047 -5.133 -3.705 1.00 0.00 O ATOM 582 OD2 ASP A 36 14.689 -3.639 -4.557 1.00 0.00 O ATOM 0 H ASP A 36 12.205 -7.496 -5.323 1.00 0.00 H new ATOM 0 HA ASP A 36 13.599 -6.844 -2.943 1.00 0.00 H new ATOM 0 HB2 ASP A 36 14.704 -6.798 -5.112 1.00 0.00 H new ATOM 0 HB3 ASP A 36 13.578 -5.601 -5.720 1.00 0.00 H new ATOM 587 N LYS A 37 11.413 -4.641 -4.054 1.00 0.00 N ATOM 588 CA LYS A 37 10.656 -3.464 -3.663 1.00 0.00 C ATOM 589 C LYS A 37 9.727 -3.782 -2.507 1.00 0.00 C ATOM 590 O LYS A 37 9.723 -3.084 -1.509 1.00 0.00 O ATOM 591 CB LYS A 37 9.843 -2.880 -4.831 1.00 0.00 C ATOM 592 CG LYS A 37 9.151 -1.578 -4.465 1.00 0.00 C ATOM 593 CD LYS A 37 8.118 -1.165 -5.493 1.00 0.00 C ATOM 594 CE LYS A 37 7.478 0.168 -5.121 1.00 0.00 C ATOM 595 NZ LYS A 37 6.925 0.160 -3.737 1.00 0.00 N ATOM 0 H LYS A 37 11.180 -5.013 -4.975 1.00 0.00 H new ATOM 0 HA LYS A 37 11.383 -2.714 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.504 -2.710 -5.680 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.096 -3.608 -5.149 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.670 -1.686 -3.493 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.896 -0.789 -4.365 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.587 -1.086 -6.474 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.348 -1.933 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.219 0.962 -5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 37 6.680 0.396 -5.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.142 0.841 -3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.576 -0.793 -3.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.671 0.426 -3.063 1.00 0.00 H new ATOM 609 N LYS A 38 8.963 -4.860 -2.640 1.00 0.00 N ATOM 610 CA LYS A 38 7.980 -5.242 -1.612 1.00 0.00 C ATOM 611 C LYS A 38 8.644 -5.568 -0.285 1.00 0.00 C ATOM 612 O LYS A 38 8.062 -5.348 0.778 1.00 0.00 O ATOM 613 CB LYS A 38 7.088 -6.413 -2.076 1.00 0.00 C ATOM 614 CG LYS A 38 5.893 -5.985 -2.924 1.00 0.00 C ATOM 615 CD LYS A 38 6.306 -5.142 -4.120 1.00 0.00 C ATOM 616 CE LYS A 38 5.098 -4.591 -4.852 1.00 0.00 C ATOM 617 NZ LYS A 38 4.225 -3.794 -3.952 1.00 0.00 N ATOM 0 H LYS A 38 8.999 -5.488 -3.443 1.00 0.00 H new ATOM 0 HA LYS A 38 7.339 -4.373 -1.460 1.00 0.00 H new ATOM 0 HB2 LYS A 38 7.695 -7.114 -2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.725 -6.949 -1.199 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.362 -6.871 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.196 -5.418 -2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 38 6.938 -4.319 -3.786 1.00 0.00 H new ATOM 0 HD3 LYS A 38 6.903 -5.745 -4.803 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.429 -3.968 -5.683 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.525 -5.414 -5.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.656 -3.132 -4.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.594 -4.432 -3.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.813 -3.260 -3.281 1.00 0.00 H new ATOM 631 N GLU A 39 9.867 -6.072 -0.348 1.00 0.00 N ATOM 632 CA GLU A 39 10.613 -6.404 0.864 1.00 0.00 C ATOM 633 C GLU A 39 10.829 -5.148 1.697 1.00 0.00 C ATOM 634 O GLU A 39 10.511 -5.112 2.890 1.00 0.00 O ATOM 635 CB GLU A 39 11.967 -7.041 0.531 1.00 0.00 C ATOM 636 CG GLU A 39 12.665 -7.644 1.734 1.00 0.00 C ATOM 637 CD GLU A 39 11.913 -8.829 2.298 1.00 0.00 C ATOM 638 OE1 GLU A 39 12.318 -9.972 2.018 1.00 0.00 O ATOM 639 OE2 GLU A 39 10.918 -8.621 3.022 1.00 0.00 O ATOM 0 H GLU A 39 10.365 -6.261 -1.218 1.00 0.00 H new ATOM 0 HA GLU A 39 10.028 -7.128 1.432 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.819 -7.817 -0.220 1.00 0.00 H new ATOM 0 HB3 GLU A 39 12.615 -6.286 0.086 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.670 -7.956 1.450 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.774 -6.884 2.507 1.00 0.00 H new ATOM 646 N ALA A 40 11.350 -4.115 1.052 1.00 0.00 N ATOM 647 CA ALA A 40 11.603 -2.842 1.720 1.00 0.00 C ATOM 648 C ALA A 40 10.303 -2.078 1.934 1.00 0.00 C ATOM 649 O ALA A 40 10.151 -1.363 2.923 1.00 0.00 O ATOM 650 CB ALA A 40 12.593 -1.997 0.927 1.00 0.00 C ATOM 0 H ALA A 40 11.607 -4.131 0.065 1.00 0.00 H new ATOM 0 HA ALA A 40 12.042 -3.056 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 40 12.764 -1.054 1.446 1.00 0.00 H new ATOM 0 HB2 ALA A 40 13.536 -2.535 0.832 1.00 0.00 H new ATOM 0 HB3 ALA A 40 12.188 -1.797 -0.065 1.00 0.00 H new ATOM 656 N GLU A 41 9.371 -2.247 1.001 1.00 0.00 N ATOM 657 CA GLU A 41 8.062 -1.587 1.069 1.00 0.00 C ATOM 658 C GLU A 41 7.365 -1.917 2.387 1.00 0.00 C ATOM 659 O GLU A 41 6.884 -1.021 3.088 1.00 0.00 O ATOM 660 CB GLU A 41 7.173 -2.006 -0.125 1.00 0.00 C ATOM 661 CG GLU A 41 5.901 -1.194 -0.277 1.00 0.00 C ATOM 662 CD GLU A 41 5.019 -1.708 -1.395 1.00 0.00 C ATOM 663 OE1 GLU A 41 3.849 -2.053 -1.121 1.00 0.00 O ATOM 664 OE2 GLU A 41 5.491 -1.780 -2.554 1.00 0.00 O ATOM 0 H GLU A 41 9.496 -2.840 0.180 1.00 0.00 H new ATOM 0 HA GLU A 41 8.222 -0.510 1.018 1.00 0.00 H new ATOM 0 HB2 GLU A 41 7.755 -1.921 -1.043 1.00 0.00 H new ATOM 0 HB3 GLU A 41 6.907 -3.057 -0.012 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.345 -1.216 0.660 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.159 -0.153 -0.471 1.00 0.00 H new ATOM 671 N ARG A 42 7.331 -3.201 2.735 1.00 0.00 N ATOM 672 CA ARG A 42 6.709 -3.624 3.979 1.00 0.00 C ATOM 673 C ARG A 42 7.639 -3.352 5.160 1.00 0.00 C ATOM 674 O ARG A 42 7.190 -2.969 6.232 1.00 0.00 O ATOM 675 CB ARG A 42 6.315 -5.115 3.929 1.00 0.00 C ATOM 676 CG ARG A 42 7.490 -6.076 3.817 1.00 0.00 C ATOM 677 CD ARG A 42 7.034 -7.525 3.831 1.00 0.00 C ATOM 678 NE ARG A 42 8.167 -8.454 3.836 1.00 0.00 N ATOM 679 CZ ARG A 42 8.193 -9.614 4.499 1.00 0.00 C ATOM 680 NH1 ARG A 42 7.124 -10.032 5.178 1.00 0.00 N ATOM 681 NH2 ARG A 42 9.293 -10.361 4.467 1.00 0.00 N ATOM 0 H ARG A 42 7.724 -3.958 2.176 1.00 0.00 H new ATOM 0 HA ARG A 42 5.796 -3.043 4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.748 -5.358 4.828 1.00 0.00 H new ATOM 0 HB3 ARG A 42 5.650 -5.274 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.037 -5.876 2.896 1.00 0.00 H new ATOM 0 HG3 ARG A 42 8.181 -5.904 4.642 1.00 0.00 H new ATOM 0 HD2 ARG A 42 6.415 -7.702 4.711 1.00 0.00 H new ATOM 0 HD3 ARG A 42 6.410 -7.718 2.958 1.00 0.00 H new ATOM 0 HE ARG A 42 8.993 -8.198 3.296 1.00 0.00 H new ATOM 0 HH11 ARG A 42 6.276 -9.465 5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 42 7.154 -10.919 5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.108 -10.047 3.939 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.322 -11.248 4.970 1.00 0.00 H new ATOM 695 N LYS A 43 8.945 -3.520 4.937 1.00 0.00 N ATOM 696 CA LYS A 43 9.945 -3.307 5.994 1.00 0.00 C ATOM 697 C LYS A 43 9.865 -1.891 6.530 1.00 0.00 C ATOM 698 O LYS A 43 9.886 -1.678 7.731 1.00 0.00 O ATOM 699 CB LYS A 43 11.370 -3.580 5.486 1.00 0.00 C ATOM 700 CG LYS A 43 12.441 -3.419 6.555 1.00 0.00 C ATOM 701 CD LYS A 43 13.834 -3.533 5.963 1.00 0.00 C ATOM 702 CE LYS A 43 14.912 -3.391 7.030 1.00 0.00 C ATOM 703 NZ LYS A 43 14.828 -2.091 7.742 1.00 0.00 N ATOM 0 H LYS A 43 9.337 -3.802 4.038 1.00 0.00 H new ATOM 0 HA LYS A 43 9.721 -4.011 6.795 1.00 0.00 H new ATOM 0 HB2 LYS A 43 11.416 -4.593 5.087 1.00 0.00 H new ATOM 0 HB3 LYS A 43 11.588 -2.902 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 43 12.329 -2.450 7.042 1.00 0.00 H new ATOM 0 HG3 LYS A 43 12.307 -4.180 7.324 1.00 0.00 H new ATOM 0 HD2 LYS A 43 13.940 -4.496 5.464 1.00 0.00 H new ATOM 0 HD3 LYS A 43 13.971 -2.764 5.203 1.00 0.00 H new ATOM 0 HE2 LYS A 43 14.818 -4.204 7.750 1.00 0.00 H new ATOM 0 HE3 LYS A 43 15.894 -3.487 6.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 15.688 -1.949 8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 14.739 -1.321 7.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 13.997 -2.091 8.368 1.00 0.00 H new ATOM 717 N ALA A 44 9.758 -0.928 5.624 1.00 0.00 N ATOM 718 CA ALA A 44 9.679 0.485 6.001 1.00 0.00 C ATOM 719 C ALA A 44 8.478 0.754 6.900 1.00 0.00 C ATOM 720 O ALA A 44 8.517 1.645 7.745 1.00 0.00 O ATOM 721 CB ALA A 44 9.631 1.383 4.766 1.00 0.00 C ATOM 0 H ALA A 44 9.723 -1.096 4.619 1.00 0.00 H new ATOM 0 HA ALA A 44 10.583 0.722 6.563 1.00 0.00 H new ATOM 0 HB1 ALA A 44 9.573 2.426 5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 44 10.531 1.232 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 44 8.755 1.133 4.168 1.00 0.00 H new ATOM 727 N LEU A 45 7.417 -0.017 6.712 1.00 0.00 N ATOM 728 CA LEU A 45 6.225 0.127 7.529 1.00 0.00 C ATOM 729 C LEU A 45 6.456 -0.460 8.921 1.00 0.00 C ATOM 730 O LEU A 45 6.287 0.234 9.926 1.00 0.00 O ATOM 731 CB LEU A 45 5.009 -0.535 6.850 1.00 0.00 C ATOM 732 CG LEU A 45 3.691 -0.485 7.636 1.00 0.00 C ATOM 733 CD1 LEU A 45 3.249 0.952 7.863 1.00 0.00 C ATOM 734 CD2 LEU A 45 2.609 -1.269 6.910 1.00 0.00 C ATOM 0 H LEU A 45 7.359 -0.747 6.002 1.00 0.00 H new ATOM 0 HA LEU A 45 6.011 1.190 7.636 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.852 -0.056 5.884 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.252 -1.579 6.652 1.00 0.00 H new ATOM 0 HG LEU A 45 3.858 -0.945 8.610 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.313 0.961 8.422 1.00 0.00 H new ATOM 0 HD12 LEU A 45 4.014 1.483 8.429 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.102 1.444 6.901 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.682 -1.223 7.481 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.449 -0.838 5.922 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.920 -2.308 6.806 1.00 0.00 H new ATOM 746 N GLU A 46 6.883 -1.725 8.972 1.00 0.00 N ATOM 747 CA GLU A 46 7.129 -2.408 10.245 1.00 0.00 C ATOM 748 C GLU A 46 8.207 -1.662 11.040 1.00 0.00 C ATOM 749 O GLU A 46 8.138 -1.547 12.268 1.00 0.00 O ATOM 750 CB GLU A 46 7.590 -3.862 10.007 1.00 0.00 C ATOM 751 CG GLU A 46 6.916 -4.581 8.832 1.00 0.00 C ATOM 752 CD GLU A 46 5.403 -4.641 8.930 1.00 0.00 C ATOM 753 OE1 GLU A 46 4.877 -5.588 9.553 1.00 0.00 O ATOM 754 OE2 GLU A 46 4.736 -3.766 8.363 1.00 0.00 O ATOM 0 H GLU A 46 7.065 -2.296 8.147 1.00 0.00 H new ATOM 0 HA GLU A 46 6.196 -2.420 10.809 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.667 -3.861 9.841 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.408 -4.436 10.915 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.190 -4.076 7.905 1.00 0.00 H new ATOM 0 HG3 GLU A 46 7.306 -5.597 8.769 1.00 0.00 H new ATOM 761 N ASP A 47 9.194 -1.148 10.313 1.00 0.00 N ATOM 762 CA ASP A 47 10.315 -0.401 10.903 1.00 0.00 C ATOM 763 C ASP A 47 9.822 0.827 11.662 1.00 0.00 C ATOM 764 O ASP A 47 10.289 1.117 12.763 1.00 0.00 O ATOM 765 CB ASP A 47 11.315 0.025 9.813 1.00 0.00 C ATOM 766 CG ASP A 47 12.528 0.732 10.366 1.00 0.00 C ATOM 767 OD1 ASP A 47 13.459 0.044 10.837 1.00 0.00 O ATOM 768 OD2 ASP A 47 12.569 1.974 10.312 1.00 0.00 O ATOM 0 H ASP A 47 9.245 -1.234 9.298 1.00 0.00 H new ATOM 0 HA ASP A 47 10.818 -1.063 11.608 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.637 -0.857 9.259 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.812 0.681 9.103 1.00 0.00 H new