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 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 179:sc= 1.22 (180deg=1.18) USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= -0.0279 (180deg=-0.266) USER MOD ----------------------------------------------------------------- ATOM 546 N ASP A 34 13.741 -15.081 -4.195 1.00 0.00 N ATOM 547 CA ASP A 34 14.952 -14.501 -3.613 1.00 0.00 C ATOM 548 C ASP A 34 14.575 -13.462 -2.563 1.00 0.00 C ATOM 549 O ASP A 34 15.099 -13.466 -1.444 1.00 0.00 O ATOM 550 CB ASP A 34 15.815 -13.853 -4.717 1.00 0.00 C ATOM 551 CG ASP A 34 17.034 -13.139 -4.184 1.00 0.00 C ATOM 552 OD1 ASP A 34 18.119 -13.749 -4.168 1.00 0.00 O ATOM 553 OD2 ASP A 34 16.921 -11.952 -3.808 1.00 0.00 O ATOM 0 HA ASP A 34 15.531 -15.292 -3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 34 16.133 -14.624 -5.419 1.00 0.00 H new ATOM 0 HB3 ASP A 34 15.204 -13.145 -5.277 1.00 0.00 H new ATOM 558 N HIS A 35 13.656 -12.582 -2.941 1.00 0.00 N ATOM 559 CA HIS A 35 13.155 -11.523 -2.055 1.00 0.00 C ATOM 560 C HIS A 35 12.497 -12.128 -0.812 1.00 0.00 C ATOM 561 O HIS A 35 12.677 -11.632 0.296 1.00 0.00 O ATOM 562 CB HIS A 35 12.150 -10.626 -2.824 1.00 0.00 C ATOM 563 CG HIS A 35 11.687 -9.407 -2.082 1.00 0.00 C ATOM 564 ND1 HIS A 35 12.538 -8.405 -1.675 1.00 0.00 N ATOM 565 CD2 HIS A 35 10.445 -9.015 -1.708 1.00 0.00 C ATOM 566 CE1 HIS A 35 11.839 -7.450 -1.083 1.00 0.00 C ATOM 567 NE2 HIS A 35 10.569 -7.795 -1.092 1.00 0.00 N ATOM 0 H HIS A 35 13.233 -12.577 -3.869 1.00 0.00 H new ATOM 0 HA HIS A 35 13.995 -10.910 -1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 35 12.612 -10.309 -3.759 1.00 0.00 H new ATOM 0 HB3 HIS A 35 11.278 -11.226 -3.086 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.527 -9.562 -1.866 1.00 0.00 H new ATOM 0 HE1 HIS A 35 12.243 -6.541 -0.663 1.00 0.00 H new ATOM 0 HE2 HIS A 35 9.802 -7.245 -0.704 1.00 0.00 H new ATOM 575 N ASP A 36 11.764 -13.218 -1.022 1.00 0.00 N ATOM 576 CA ASP A 36 11.043 -13.927 0.064 1.00 0.00 C ATOM 577 C ASP A 36 11.935 -14.239 1.266 1.00 0.00 C ATOM 578 O ASP A 36 11.593 -13.903 2.392 1.00 0.00 O ATOM 579 CB ASP A 36 10.415 -15.229 -0.455 1.00 0.00 C ATOM 580 CG ASP A 36 9.958 -16.145 0.664 1.00 0.00 C ATOM 581 OD1 ASP A 36 8.900 -15.885 1.257 1.00 0.00 O ATOM 582 OD2 ASP A 36 10.660 -17.143 0.937 1.00 0.00 O ATOM 0 H ASP A 36 11.645 -13.644 -1.941 1.00 0.00 H new ATOM 0 HA ASP A 36 10.260 -13.247 0.400 1.00 0.00 H new ATOM 0 HB2 ASP A 36 9.564 -14.988 -1.092 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.140 -15.755 -1.076 1.00 0.00 H new ATOM 587 N LYS A 37 13.078 -14.875 1.013 1.00 0.00 N ATOM 588 CA LYS A 37 14.007 -15.281 2.090 1.00 0.00 C ATOM 589 C LYS A 37 14.317 -14.130 3.055 1.00 0.00 C ATOM 590 O LYS A 37 14.200 -14.275 4.273 1.00 0.00 O ATOM 591 CB LYS A 37 15.323 -15.835 1.507 1.00 0.00 C ATOM 592 CG LYS A 37 16.388 -16.119 2.558 1.00 0.00 C ATOM 593 CD LYS A 37 17.680 -16.601 1.928 1.00 0.00 C ATOM 594 CE LYS A 37 18.792 -16.702 2.960 1.00 0.00 C ATOM 595 NZ LYS A 37 20.050 -17.217 2.371 1.00 0.00 N ATOM 0 H LYS A 37 13.391 -15.124 0.075 1.00 0.00 H new ATOM 0 HA LYS A 37 13.503 -16.067 2.653 1.00 0.00 H new ATOM 0 HB2 LYS A 37 15.110 -16.754 0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 37 15.719 -15.121 0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 37 16.580 -15.215 3.136 1.00 0.00 H new ATOM 0 HG3 LYS A 37 16.020 -16.871 3.256 1.00 0.00 H new ATOM 0 HD2 LYS A 37 17.521 -17.575 1.465 1.00 0.00 H new ATOM 0 HD3 LYS A 37 17.978 -15.916 1.134 1.00 0.00 H new ATOM 0 HE2 LYS A 37 18.972 -15.720 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 37 18.476 -17.358 3.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 20.782 -17.270 3.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 19.886 -18.165 1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 20.366 -16.577 1.614 1.00 0.00 H new ATOM 609 N LYS A 38 14.684 -12.990 2.497 1.00 0.00 N ATOM 610 CA LYS A 38 15.065 -11.821 3.296 1.00 0.00 C ATOM 611 C LYS A 38 13.858 -11.169 3.966 1.00 0.00 C ATOM 612 O LYS A 38 13.999 -10.439 4.946 1.00 0.00 O ATOM 613 CB LYS A 38 15.820 -10.812 2.424 1.00 0.00 C ATOM 614 CG LYS A 38 17.188 -11.314 1.979 1.00 0.00 C ATOM 615 CD LYS A 38 17.703 -10.579 0.754 1.00 0.00 C ATOM 616 CE LYS A 38 16.942 -10.992 -0.495 1.00 0.00 C ATOM 617 NZ LYS A 38 17.563 -10.458 -1.729 1.00 0.00 N ATOM 0 H LYS A 38 14.729 -12.841 1.489 1.00 0.00 H new ATOM 0 HA LYS A 38 15.724 -12.162 4.094 1.00 0.00 H new ATOM 0 HB2 LYS A 38 15.220 -10.581 1.544 1.00 0.00 H new ATOM 0 HB3 LYS A 38 15.943 -9.882 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 38 17.899 -11.195 2.796 1.00 0.00 H new ATOM 0 HG3 LYS A 38 17.128 -12.380 1.761 1.00 0.00 H new ATOM 0 HD2 LYS A 38 17.605 -9.504 0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 38 18.765 -10.787 0.622 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.902 -12.080 -0.551 1.00 0.00 H new ATOM 0 HE3 LYS A 38 15.913 -10.639 -0.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.021 -10.778 -2.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.563 -9.419 -1.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 18.542 -10.802 -1.802 1.00 0.00 H new ATOM 631 N GLU A 39 12.682 -11.449 3.449 1.00 0.00 N ATOM 632 CA GLU A 39 11.459 -10.895 4.007 1.00 0.00 C ATOM 633 C GLU A 39 10.915 -11.786 5.116 1.00 0.00 C ATOM 634 O GLU A 39 10.465 -11.300 6.152 1.00 0.00 O ATOM 635 CB GLU A 39 10.400 -10.705 2.918 1.00 0.00 C ATOM 636 CG GLU A 39 10.790 -9.697 1.853 1.00 0.00 C ATOM 637 CD GLU A 39 11.077 -8.331 2.428 1.00 0.00 C ATOM 638 OE1 GLU A 39 10.122 -7.648 2.854 1.00 0.00 O ATOM 639 OE2 GLU A 39 12.256 -7.931 2.466 1.00 0.00 O ATOM 0 H GLU A 39 12.542 -12.057 2.642 1.00 0.00 H new ATOM 0 HA GLU A 39 11.700 -9.920 4.432 1.00 0.00 H new ATOM 0 HB2 GLU A 39 10.206 -11.666 2.442 1.00 0.00 H new ATOM 0 HB3 GLU A 39 9.467 -10.386 3.383 1.00 0.00 H new ATOM 0 HG2 GLU A 39 11.671 -10.057 1.322 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.987 -9.618 1.120 1.00 0.00 H new ATOM 646 N ALA A 40 10.974 -13.088 4.891 1.00 0.00 N ATOM 647 CA ALA A 40 10.450 -14.074 5.838 1.00 0.00 C ATOM 648 C ALA A 40 11.198 -14.063 7.167 1.00 0.00 C ATOM 649 O ALA A 40 10.582 -14.066 8.229 1.00 0.00 O ATOM 650 CB ALA A 40 10.472 -15.477 5.234 1.00 0.00 C ATOM 0 H ALA A 40 11.384 -13.496 4.051 1.00 0.00 H new ATOM 0 HA ALA A 40 9.418 -13.790 6.042 1.00 0.00 H new ATOM 0 HB1 ALA A 40 10.078 -16.191 5.957 1.00 0.00 H new ATOM 0 HB2 ALA A 40 9.857 -15.495 4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 40 11.497 -15.747 4.979 1.00 0.00 H new ATOM 656 N GLU A 41 12.520 -14.044 7.113 1.00 0.00 N ATOM 657 CA GLU A 41 13.321 -14.077 8.336 1.00 0.00 C ATOM 658 C GLU A 41 13.241 -12.758 9.098 1.00 0.00 C ATOM 659 O GLU A 41 13.240 -12.742 10.328 1.00 0.00 O ATOM 660 CB GLU A 41 14.776 -14.437 8.035 1.00 0.00 C ATOM 661 CG GLU A 41 15.456 -13.517 7.040 1.00 0.00 C ATOM 662 CD GLU A 41 16.912 -13.853 6.855 1.00 0.00 C ATOM 663 OE1 GLU A 41 17.214 -14.929 6.300 1.00 0.00 O ATOM 664 OE2 GLU A 41 17.765 -13.048 7.265 1.00 0.00 O ATOM 0 H GLU A 41 13.060 -14.006 6.249 1.00 0.00 H new ATOM 0 HA GLU A 41 12.901 -14.855 8.973 1.00 0.00 H new ATOM 0 HB2 GLU A 41 15.341 -14.425 8.967 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.814 -15.457 7.653 1.00 0.00 H new ATOM 0 HG2 GLU A 41 14.945 -13.583 6.079 1.00 0.00 H new ATOM 0 HG3 GLU A 41 15.364 -12.486 7.380 1.00 0.00 H new ATOM 671 N ARG A 42 13.161 -11.657 8.368 1.00 0.00 N ATOM 672 CA ARG A 42 13.085 -10.339 8.994 1.00 0.00 C ATOM 673 C ARG A 42 11.676 -10.092 9.522 1.00 0.00 C ATOM 674 O ARG A 42 11.472 -9.283 10.427 1.00 0.00 O ATOM 675 CB ARG A 42 13.476 -9.239 8.004 1.00 0.00 C ATOM 676 CG ARG A 42 13.702 -7.882 8.647 1.00 0.00 C ATOM 677 CD ARG A 42 13.804 -6.797 7.596 1.00 0.00 C ATOM 678 NE ARG A 42 12.522 -6.584 6.925 1.00 0.00 N ATOM 679 CZ ARG A 42 12.266 -6.870 5.653 1.00 0.00 C ATOM 680 NH1 ARG A 42 13.210 -7.379 4.869 1.00 0.00 N ATOM 681 NH2 ARG A 42 11.057 -6.644 5.164 1.00 0.00 N ATOM 0 H ARG A 42 13.147 -11.645 7.348 1.00 0.00 H new ATOM 0 HA ARG A 42 13.789 -10.315 9.826 1.00 0.00 H new ATOM 0 HB2 ARG A 42 14.386 -9.539 7.484 1.00 0.00 H new ATOM 0 HB3 ARG A 42 12.693 -9.147 7.251 1.00 0.00 H new ATOM 0 HG2 ARG A 42 12.882 -7.657 9.329 1.00 0.00 H new ATOM 0 HG3 ARG A 42 14.615 -7.904 9.242 1.00 0.00 H new ATOM 0 HD2 ARG A 42 14.132 -5.867 8.061 1.00 0.00 H new ATOM 0 HD3 ARG A 42 14.561 -7.070 6.861 1.00 0.00 H new ATOM 0 HE ARG A 42 11.764 -6.184 7.478 1.00 0.00 H new ATOM 0 HH11 ARG A 42 14.143 -7.554 5.242 1.00 0.00 H new ATOM 0 HH12 ARG A 42 13.002 -7.595 3.894 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.330 -6.253 5.763 1.00 0.00 H new ATOM 0 HH22 ARG A 42 10.853 -6.861 4.188 1.00 0.00 H new ATOM 695 N LYS A 43 10.713 -10.810 8.946 1.00 0.00 N ATOM 696 CA LYS A 43 9.301 -10.723 9.348 1.00 0.00 C ATOM 697 C LYS A 43 9.158 -10.888 10.853 1.00 0.00 C ATOM 698 O LYS A 43 8.499 -10.089 11.513 1.00 0.00 O ATOM 699 CB LYS A 43 8.469 -11.801 8.616 1.00 0.00 C ATOM 700 CG LYS A 43 7.028 -11.934 9.091 1.00 0.00 C ATOM 701 CD LYS A 43 6.324 -13.068 8.357 1.00 0.00 C ATOM 702 CE LYS A 43 4.927 -13.324 8.907 1.00 0.00 C ATOM 703 NZ LYS A 43 4.955 -13.750 10.328 1.00 0.00 N ATOM 0 H LYS A 43 10.885 -11.470 8.187 1.00 0.00 H new ATOM 0 HA LYS A 43 8.927 -9.737 9.071 1.00 0.00 H new ATOM 0 HB2 LYS A 43 8.465 -11.574 7.550 1.00 0.00 H new ATOM 0 HB3 LYS A 43 8.965 -12.764 8.735 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.009 -12.121 10.165 1.00 0.00 H new ATOM 0 HG3 LYS A 43 6.496 -10.998 8.921 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.257 -12.827 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.919 -13.978 8.440 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.329 -12.417 8.813 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.438 -14.092 8.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.027 -14.138 10.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.685 -14.479 10.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.173 -12.932 10.932 1.00 0.00 H new ATOM 717 N ALA A 44 9.799 -11.914 11.389 1.00 0.00 N ATOM 718 CA ALA A 44 9.728 -12.199 12.821 1.00 0.00 C ATOM 719 C ALA A 44 10.340 -11.077 13.652 1.00 0.00 C ATOM 720 O ALA A 44 9.872 -10.782 14.756 1.00 0.00 O ATOM 721 CB ALA A 44 10.402 -13.531 13.151 1.00 0.00 C ATOM 0 H ALA A 44 10.376 -12.566 10.857 1.00 0.00 H new ATOM 0 HA ALA A 44 8.672 -12.270 13.080 1.00 0.00 H new ATOM 0 HB1 ALA A 44 10.334 -13.717 14.223 1.00 0.00 H new ATOM 0 HB2 ALA A 44 9.903 -14.335 12.611 1.00 0.00 H new ATOM 0 HB3 ALA A 44 11.450 -13.491 12.855 1.00 0.00 H new ATOM 727 N LEU A 45 11.356 -10.436 13.108 1.00 0.00 N ATOM 728 CA LEU A 45 12.066 -9.385 13.820 1.00 0.00 C ATOM 729 C LEU A 45 11.279 -8.078 13.823 1.00 0.00 C ATOM 730 O LEU A 45 11.425 -7.260 14.722 1.00 0.00 O ATOM 731 CB LEU A 45 13.455 -9.169 13.213 1.00 0.00 C ATOM 732 CG LEU A 45 14.377 -10.394 13.204 1.00 0.00 C ATOM 733 CD1 LEU A 45 15.682 -10.077 12.494 1.00 0.00 C ATOM 734 CD2 LEU A 45 14.647 -10.876 14.624 1.00 0.00 C ATOM 0 H LEU A 45 11.712 -10.624 12.171 1.00 0.00 H new ATOM 0 HA LEU A 45 12.179 -9.707 14.855 1.00 0.00 H new ATOM 0 HB2 LEU A 45 13.332 -8.822 12.187 1.00 0.00 H new ATOM 0 HB3 LEU A 45 13.951 -8.369 13.763 1.00 0.00 H new ATOM 0 HG LEU A 45 13.874 -11.193 12.660 1.00 0.00 H new ATOM 0 HD11 LEU A 45 16.322 -10.959 12.498 1.00 0.00 H new ATOM 0 HD12 LEU A 45 15.474 -9.784 11.465 1.00 0.00 H new ATOM 0 HD13 LEU A 45 16.187 -9.260 13.009 1.00 0.00 H new ATOM 0 HD21 LEU A 45 15.303 -11.746 14.594 1.00 0.00 H new ATOM 0 HD22 LEU A 45 15.126 -10.080 15.194 1.00 0.00 H new ATOM 0 HD23 LEU A 45 13.705 -11.148 15.101 1.00 0.00 H new ATOM 746 N GLU A 46 10.446 -7.887 12.820 1.00 0.00 N ATOM 747 CA GLU A 46 9.639 -6.679 12.741 1.00 0.00 C ATOM 748 C GLU A 46 8.272 -6.907 13.360 1.00 0.00 C ATOM 749 O GLU A 46 7.471 -5.977 13.489 1.00 0.00 O ATOM 750 CB GLU A 46 9.479 -6.220 11.293 1.00 0.00 C ATOM 751 CG GLU A 46 10.790 -5.945 10.587 1.00 0.00 C ATOM 752 CD GLU A 46 10.600 -5.240 9.267 1.00 0.00 C ATOM 753 OE1 GLU A 46 10.320 -5.910 8.256 1.00 0.00 O ATOM 754 OE2 GLU A 46 10.743 -4.006 9.230 1.00 0.00 O ATOM 0 H GLU A 46 10.308 -8.545 12.053 1.00 0.00 H new ATOM 0 HA GLU A 46 10.156 -5.898 13.299 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.933 -6.983 10.739 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.871 -5.316 11.274 1.00 0.00 H new ATOM 0 HG2 GLU A 46 11.425 -5.337 11.231 1.00 0.00 H new ATOM 0 HG3 GLU A 46 11.313 -6.887 10.420 1.00 0.00 H new ATOM 761 N ASP A 47 8.009 -8.138 13.749 1.00 0.00 N ATOM 762 CA ASP A 47 6.712 -8.493 14.300 1.00 0.00 C ATOM 763 C ASP A 47 6.766 -8.689 15.807 1.00 0.00 C ATOM 764 O ASP A 47 6.131 -7.943 16.557 1.00 0.00 O ATOM 765 CB ASP A 47 6.161 -9.754 13.624 1.00 0.00 C ATOM 766 CG ASP A 47 4.737 -10.077 14.044 1.00 0.00 C ATOM 767 OD1 ASP A 47 4.542 -10.626 15.138 1.00 0.00 O ATOM 768 OD2 ASP A 47 3.807 -9.796 13.261 1.00 0.00 O ATOM 0 H ASP A 47 8.673 -8.910 13.695 1.00 0.00 H new ATOM 0 HA ASP A 47 6.041 -7.658 14.098 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.195 -9.624 12.542 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.806 -10.600 13.864 1.00 0.00 H new