null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:50:11 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.ins Phases from ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.phi Native data from ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.hkl Listing output to ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.lst Phases output to ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.phs Poly-Ala trace output to ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 25302 Reflections read from file ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.phi 25302 Reflections read from file ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.hkl 25302 Unique data, highest resolution = 2.450 Angstroms Anisotropic scaling: intensities multiplied by 0.000487h^2 -0.000387k^2 +0.000067l^2 +0.000000kl +0.000000hl +0.000000hk 98 Reflections with d > 2.650 and 0 in range 2.650 > d > 2.450 added Density sharpening factor set to 0.07 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.300, Contrast = 0.551, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.717 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.679, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1713 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 471 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 28.048 1.788 0.786 0.910 1.000 0.875 CB 1.557 B: 21 15.361 1.722 0.466 0.724 0.900 0.750 CB 1.235 C: 16 23.887 1.870 0.530 0.915 1.000 0.867 CB 1.524 16 residues pruned to eliminate duplicates D: 21 20.838 1.785 0.415 0.871 1.000 0.950 CB 1.345 21 residues pruned to eliminate duplicates E: 15 33.087 1.955 0.934 0.922 1.000 0.857 CB 1.645 16 residues pruned to eliminate duplicates F: 16 23.017 1.803 0.814 0.930 1.000 0.733 CB 1.271 G: 29 27.319 1.858 0.605 0.823 0.929 0.643 CB 1.410 H: 17 24.524 1.741 0.923 0.884 0.938 0.625 CB 1.411 17 residues pruned to eliminate duplicates I: 15 25.713 1.826 0.900 0.918 1.000 0.929 CB 1.397 J: 16 20.718 1.833 0.729 0.927 1.000 0.800 CB 1.182 16 residues pruned to eliminate duplicates K: 17 30.289 1.823 0.926 0.922 1.000 0.875 CB 1.517 L: 16 27.954 1.765 1.116 0.928 1.000 0.800 CB 1.353 M: 17 28.889 1.847 0.957 0.899 0.938 0.938 CB 1.523 17 residues pruned to eliminate duplicates N: 9 8.001 1.769 0.499 0.826 1.000 0.875 CB 0.804 O: 33 21.046 1.846 0.740 0.495 0.938 0.625 CB 1.242 P: 16 28.277 1.825 0.998 0.918 1.000 0.933 CB 1.412 15 residues pruned to eliminate duplicates Q: 18 23.158 1.787 0.831 0.908 0.941 0.647 CB 1.295 R: 24 23.787 1.770 0.673 0.827 0.957 0.696 CB 1.319 21 residues pruned to eliminate duplicates S: 20 22.128 1.891 0.709 0.822 0.947 0.632 CB 1.254 20 residues pruned to eliminate duplicates T: 18 27.870 1.801 0.907 0.937 1.000 0.706 CB 1.369 18 residues pruned to eliminate duplicates U: 9 19.566 1.938 0.757 0.856 1.000 0.625 CB 1.499 9 residues pruned to eliminate duplicates V: 27 24.498 1.832 0.635 0.840 0.962 0.692 CB 1.245 24 residues pruned to eliminate duplicates W: 11 10.803 1.649 0.999 0.538 0.900 0.800 CB 1.109 X: 16 25.892 1.731 1.016 0.910 1.000 0.800 CB 1.359 16 residues pruned to eliminate duplicates Y: 19 25.652 1.997 0.907 0.821 0.889 0.722 CB 1.352 20 residues pruned to eliminate duplicates Z: 8 15.854 1.763 1.063 0.908 1.000 1.000 CB 1.170 9 residues pruned to eliminate duplicates Z: 15 26.087 1.809 0.803 0.934 1.000 0.929 CB 1.491 15 residues pruned to eliminate duplicates Z: 17 33.517 1.859 1.017 0.908 1.000 0.938 CB 1.587 17 residues pruned to eliminate duplicates Z: 17 30.541 1.852 0.846 0.931 1.000 0.875 O 1.561 17 residues pruned to eliminate duplicates Z: 15 9.573 1.702 0.686 0.383 0.857 0.429 CB 1.179 Z: 26 24.745 1.813 0.617 0.883 1.000 0.880 CB 1.221 27 residues pruned to eliminate duplicates Z: 17 25.071 1.721 1.035 0.874 0.938 0.812 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 30.676 1.830 0.817 0.938 1.000 0.875 O 1.604 17 residues pruned to eliminate duplicates Z: 15 27.921 1.873 0.924 0.924 1.000 1.000 CB 1.454 15 residues pruned to eliminate duplicates Z: 39 18.503 1.839 0.754 0.443 0.842 0.553 CB 1.172 34 residues pruned to eliminate duplicates Z: 16 20.049 1.692 0.828 0.897 1.000 0.867 CB 1.198 16 residues pruned to eliminate duplicates Z: 10 15.945 1.762 0.458 0.918 1.000 0.778 O 1.459 Z: 13 15.493 1.626 0.869 0.899 1.000 0.583 CB 1.052 Z: 15 27.192 1.888 0.816 0.911 1.000 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 11 16.144 1.760 0.844 0.893 0.800 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 19 19.612 1.732 0.613 0.899 1.000 0.778 CB 1.183 19 residues pruned to eliminate duplicates Z: 17 17.703 1.761 0.645 0.845 0.938 0.625 CB 1.211 17 residues pruned to eliminate duplicates Z: 26 18.504 1.739 0.644 0.565 0.920 0.600 CB 1.322 Z: 9 12.602 1.615 0.654 0.761 1.000 0.500 CA 1.323 Z: 16 26.693 1.856 0.910 0.927 1.000 1.000 CB 1.362 16 residues pruned to eliminate duplicates Z: 15 20.578 1.800 0.675 0.896 0.929 0.857 CB 1.407 15 residues pruned to eliminate duplicates Z: 26 29.934 1.857 0.865 0.885 0.960 0.760 CB 1.301 25 residues pruned to eliminate duplicates Z: 16 18.237 1.667 0.919 0.899 0.933 0.867 CB 1.127 16 residues pruned to eliminate duplicates Z: 15 15.423 1.714 0.474 0.901 0.929 0.714 CB 1.254 Z: 18 24.164 1.800 0.695 0.909 1.000 0.941 CB 1.363 18 residues pruned to eliminate duplicates Z: 13 20.433 1.697 0.802 0.935 1.000 1.000 CB 1.344 13 residues pruned to eliminate duplicates Z: 15 20.657 1.833 0.755 0.876 0.929 0.643 CB 1.344 15 residues pruned to eliminate duplicates Z: 13 11.835 1.696 0.741 0.782 0.917 0.667 CB 0.985 Z: 27 31.795 1.946 0.898 0.844 0.962 0.769 CB 1.307 28 residues pruned to eliminate duplicates Z: 17 29.215 1.721 1.141 0.920 1.000 0.750 CB 1.395 16 residues pruned to eliminate duplicates Z: 26 27.438 1.862 0.968 0.858 0.920 0.560 CB 1.198 26 residues pruned to eliminate duplicates Z: 16 20.467 1.804 0.812 0.911 1.000 0.867 CB 1.146 16 residues pruned to eliminate duplicates Z: 17 23.671 1.957 0.576 0.891 1.000 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 19 14.684 1.719 0.779 0.638 0.889 0.611 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 4.854 1.635 0.482 0.504 0.800 0.600 CB 1.116 Z: 26 28.563 1.879 0.889 0.889 0.960 0.680 CB 1.207 27 residues pruned to eliminate duplicates Z: 16 27.394 1.774 0.895 0.896 1.000 0.800 CB 1.507 16 residues pruned to eliminate duplicates Z: 17 23.697 1.724 0.912 0.911 1.000 0.500 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 24.424 1.834 0.889 0.908 1.000 0.929 CB 1.338 16 residues pruned to eliminate duplicates Z: 27 31.526 1.945 0.831 0.826 1.000 0.577 CB 1.310 26 residues pruned to eliminate duplicates Z: 11 17.649 1.722 0.741 0.850 1.000 0.700 CB 1.379 Z: 9 13.983 1.765 0.955 0.547 1.000 0.750 CB 1.368 10 residues pruned to eliminate duplicates Z: 13 13.074 1.570 0.613 0.792 0.917 0.667 CB 1.258 11 residues pruned to eliminate duplicates Z: 28 13.904 1.748 0.660 0.569 0.815 0.556 CB 1.059 28 residues pruned to eliminate duplicates Z: 17 25.417 1.774 0.790 0.898 0.938 0.750 CB 1.527 17 residues pruned to eliminate duplicates Z: 13 4.365 1.410 0.569 0.257 0.917 0.250 CB 0.821 Z: 15 18.901 1.829 0.642 0.927 1.000 1.000 CB 1.178 15 residues pruned to eliminate duplicates Z: 11 5.771 1.576 0.590 0.436 1.000 0.700 CB 0.778 Z: 13 18.417 1.671 0.785 0.907 1.000 0.833 CB 1.267 13 residues pruned to eliminate duplicates Z: 10 13.486 1.755 0.786 0.820 0.889 0.667 CB 1.222 Z: 22 15.546 1.825 1.046 0.431 0.762 0.571 CB 1.281 19 residues pruned to eliminate duplicates Z: 17 24.315 1.775 0.860 0.927 0.938 0.938 CB 1.377 17 residues pruned to eliminate duplicates Z: 21 23.482 1.651 0.784 0.859 0.950 0.800 CB 1.380 21 residues pruned to eliminate duplicates Z: 26 27.215 1.936 0.851 0.829 0.960 0.720 CB 1.191 26 residues pruned to eliminate duplicates Z: 9 10.048 1.718 0.710 0.826 1.000 0.500 CB 0.912 8 residues pruned to eliminate duplicates Z: 16 20.680 1.808 0.662 0.897 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 26 23.580 1.756 0.647 0.868 1.000 0.600 CB 1.192 26 residues pruned to eliminate duplicates Z: 17 30.865 1.852 0.858 0.928 1.000 1.000 CB 1.570 18 residues pruned to eliminate duplicates Z: 15 26.948 1.832 1.135 0.912 1.000 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 9 5.682 1.793 0.337 0.699 0.750 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 21 19.058 1.767 0.686 0.613 0.900 0.650 CB 1.429 21 residues pruned to eliminate duplicates Z: 16 25.965 1.850 0.635 0.910 1.000 0.867 O 1.572 16 residues pruned to eliminate duplicates Z: 8 4.582 1.367 0.659 0.554 0.857 0.714 CB 0.845 7 residues pruned to eliminate duplicates Z: 12 9.986 1.843 0.447 0.602 0.727 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 18 20.455 1.697 0.959 0.873 0.941 0.765 CB 1.155 18 residues pruned to eliminate duplicates Z: 38 17.594 1.798 0.729 0.404 0.865 0.459 CB 1.190 18 residues pruned to eliminate duplicates Z: 13 18.797 1.674 0.619 0.923 1.000 1.000 CB 1.406 13 residues pruned to eliminate duplicates Z: 15 5.945 1.755 0.402 0.487 0.714 0.571 CB 0.915 15 residues pruned to eliminate duplicates Z: 16 14.942 1.768 0.419 0.877 0.933 0.733 CB 1.196 14 residues pruned to eliminate duplicates Z: 7 9.407 1.709 0.795 0.890 1.000 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 26 27.927 1.892 0.694 0.847 1.000 0.680 CB 1.293 26 residues pruned to eliminate duplicates Z: 26 23.507 1.799 0.584 0.830 0.960 0.720 CB 1.292 26 residues pruned to eliminate duplicates Z: 24 16.892 1.756 0.728 0.557 0.870 0.696 CB 1.263 10 residues pruned to eliminate duplicates Z: 18 16.643 1.898 0.557 0.790 0.882 0.647 CB 1.200 18 residues pruned to eliminate duplicates Z: 16 10.211 1.748 0.488 0.546 0.800 0.467 CB 1.212 16 residues pruned to eliminate duplicates Z: 23 21.787 1.900 0.882 0.564 0.955 0.500 CB 1.279 23 residues pruned to eliminate duplicates Z: 37 19.817 1.869 0.624 0.473 0.889 0.639 CB 1.259 37 residues pruned to eliminate duplicates Z: 10 11.259 1.765 0.351 0.895 1.000 0.889 CB 1.128 10 residues pruned to eliminate duplicates Z: 17 23.489 1.833 0.682 0.894 0.938 0.812 O 1.457 17 residues pruned to eliminate duplicates Z: 11 7.494 1.616 0.254 0.799 0.900 0.700 CB 1.000 11 residues pruned to eliminate duplicates Z: 17 17.791 1.700 0.541 0.884 0.938 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 15 14.130 1.769 0.725 0.754 0.857 0.786 CB 1.151 11 residues pruned to eliminate duplicates Z: 15 20.737 1.810 1.012 0.921 0.929 0.429 CB 1.154 15 residues pruned to eliminate duplicates Z: 13 17.565 1.688 0.695 0.871 1.000 0.667 CB 1.293 13 residues pruned to eliminate duplicates Z: 17 6.267 1.618 0.498 0.317 0.812 0.438 CB 0.974 17 residues pruned to eliminate duplicates Z: 9 19.010 1.780 1.006 0.865 1.000 0.875 CB 1.380 9 residues pruned to eliminate duplicates Z: 16 29.437 1.833 1.121 0.880 1.000 0.867 CB 1.416 17 residues pruned to eliminate duplicates Z: 9 14.293 1.914 0.681 0.877 1.000 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 10.970 1.618 0.919 0.537 1.000 0.625 CB 1.204 Z: 11 11.952 1.672 0.572 0.809 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 19 23.645 1.762 0.567 0.897 1.000 0.833 CB 1.445 19 residues pruned to eliminate duplicates Z: 9 6.675 1.724 0.513 0.494 0.875 0.750 CB 1.041 9 residues pruned to eliminate duplicates Z: 17 25.345 1.686 1.217 0.874 0.938 0.438 CB 1.316 17 residues pruned to eliminate duplicates Z: 7 12.442 1.661 0.897 0.878 1.000 1.000 CB 1.170 Z: 8 3.012 1.475 0.514 0.354 0.571 0.286 CB 1.045 Z: 18 24.273 1.750 0.867 0.897 1.000 0.882 CB 1.290 18 residues pruned to eliminate duplicates Z: 17 29.863 1.821 1.008 0.926 0.938 0.750 CB 1.527 17 residues pruned to eliminate duplicates Z: 15 18.397 1.737 0.872 0.890 1.000 0.786 CB 1.087 15 residues pruned to eliminate duplicates Z: 7 4.670 1.627 0.337 0.630 0.667 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 6 5.677 1.563 0.745 0.517 0.800 0.200 N 1.144 Z: 8 15.154 2.003 0.645 0.871 1.000 0.857 CB 1.268 8 residues pruned to eliminate duplicates Z: 19 18.435 1.756 0.735 0.790 0.889 0.667 CB 1.244 19 residues pruned to eliminate duplicates Z: 9 12.283 1.784 0.826 0.881 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 20 20.808 1.873 0.853 0.860 0.895 0.632 CB 1.130 20 residues pruned to eliminate duplicates Z: 17 20.640 1.769 0.755 0.883 0.938 0.688 CB 1.282 17 residues pruned to eliminate duplicates Z: 10 11.842 1.935 0.505 0.848 0.889 0.889 CB 1.131 10 residues pruned to eliminate duplicates Z: 23 16.422 1.811 0.873 0.433 0.864 0.545 CB 1.281 23 residues pruned to eliminate duplicates Z: 17 19.194 1.791 0.877 0.662 0.938 0.562 CB 1.310 17 residues pruned to eliminate duplicates Z: 9 8.834 1.781 0.592 0.817 1.000 0.500 CB 0.837 9 residues pruned to eliminate duplicates Z: 16 19.272 1.825 0.770 0.858 0.933 0.533 CB 1.215 16 residues pruned to eliminate duplicates Z: 18 19.034 1.741 0.640 0.843 0.941 0.647 CB 1.279 18 residues pruned to eliminate duplicates Z: 16 27.349 1.815 0.905 0.909 1.000 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 29 17.996 1.791 0.830 0.445 0.821 0.536 CB 1.337 29 residues pruned to eliminate duplicates Z: 25 22.751 1.768 0.694 0.797 0.917 0.708 CB 1.303 25 residues pruned to eliminate duplicates Z: 10 7.707 1.542 0.640 0.626 0.778 0.444 N 1.160 10 residues pruned to eliminate duplicates Z: 8 4.374 1.662 1.038 0.207 0.714 0.429 CB 0.966 8 residues pruned to eliminate duplicates Z: 14 19.402 1.861 0.768 0.868 0.846 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 20 20.830 1.882 0.601 0.842 0.895 0.684 CB 1.320 20 residues pruned to eliminate duplicates Z: 9 4.753 1.813 0.695 0.502 0.625 0.375 CB 0.873 9 residues pruned to eliminate duplicates Z: 6 3.496 1.782 0.030 0.739 0.800 0.800 CB 0.859 Z: 13 13.922 1.651 0.682 0.874 0.917 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 10 9.669 1.620 0.804 0.850 0.889 0.667 CB 0.919 10 residues pruned to eliminate duplicates Z: 7 10.198 1.686 0.603 0.773 1.000 0.667 CB 1.210 6 residues pruned to eliminate duplicates Z: 8 6.844 1.788 0.707 0.499 0.714 0.714 CB 1.187 Z: 18 20.343 1.824 0.532 0.847 0.882 0.647 CB 1.485 18 residues pruned to eliminate duplicates Z: 8 5.818 1.726 0.285 0.483 0.857 0.429 CB 1.176 Z: 11 7.082 1.682 0.810 0.339 0.900 0.400 CB 0.974 11 residues pruned to eliminate duplicates Z: 9 13.791 1.643 0.972 0.720 1.000 0.625 CB 1.233 9 residues pruned to eliminate duplicates Z: 9 8.623 1.677 0.256 0.809 1.000 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 6 4.599 1.404 0.297 0.619 1.000 0.800 N 1.010 4 residues pruned to eliminate duplicates Z: 6 12.461 1.730 0.668 0.757 1.000 0.800 N 1.538 6 residues pruned to eliminate duplicates Z: 29 23.418 1.821 0.829 0.776 0.857 0.464 CB 1.215 29 residues pruned to eliminate duplicates Z: 23 12.124 1.667 0.648 0.478 0.864 0.545 CB 1.114 23 residues pruned to eliminate duplicates Z: 14 17.635 1.745 1.003 0.817 0.923 0.538 CB 1.151 15 residues pruned to eliminate duplicates Z: 14 10.196 1.746 0.842 0.394 0.846 0.769 CB 1.162 14 residues pruned to eliminate duplicates Z: 9 9.680 1.696 0.642 0.843 1.000 0.750 CB 0.915 9 residues pruned to eliminate duplicates Z: 6 7.003 1.474 0.474 0.861 1.000 1.000 CB 1.059 Z: 19 20.079 1.890 0.579 0.856 0.889 0.611 CB 1.316 19 residues pruned to eliminate duplicates Z: 9 4.885 1.607 0.809 0.254 0.750 0.500 N 1.052 Z: 7 4.873 1.235 0.166 0.863 1.000 0.667 N 1.014 Z: 6 4.878 1.422 0.888 0.495 0.800 0.600 N 1.021 Z: 6 5.848 1.820 0.597 0.512 0.800 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 11 15.649 1.650 0.787 0.915 0.900 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 26 25.271 1.886 0.878 0.855 0.840 0.600 CB 1.253 26 residues pruned to eliminate duplicates Z: 6 6.477 1.612 0.721 0.681 0.800 0.600 CB 1.105 Z: 8 6.839 1.644 0.161 0.616 1.000 1.000 CB 1.214 7 residues pruned to eliminate duplicates Z: 10 9.862 1.677 0.537 0.813 1.000 0.889 CB 0.971 10 residues pruned to eliminate duplicates Z: 10 9.951 1.735 0.652 0.570 0.778 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 13 15.731 1.697 0.389 0.886 1.000 0.833 CA 1.390 13 residues pruned to eliminate duplicates Z: 7 5.548 1.437 0.682 0.396 0.833 0.500 CB 1.256 Z: 11 12.837 1.697 0.458 0.819 0.900 0.800 O 1.382 11 residues pruned to eliminate duplicates Z: 14 15.468 1.726 0.557 0.926 0.923 0.923 CB 1.213 14 residues pruned to eliminate duplicates Z: 16 13.504 1.556 0.583 0.862 0.933 0.800 CB 1.113 Z: 13 20.311 1.700 0.833 0.911 1.000 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 8 10.856 1.577 0.716 0.836 0.857 0.714 N 1.324 7 residues pruned to eliminate duplicates Z: 17 13.005 1.484 0.572 0.833 1.000 0.625 CB 1.046 17 residues pruned to eliminate duplicates Z: 15 12.735 1.527 0.517 0.912 1.000 0.929 CB 1.041 15 residues pruned to eliminate duplicates Z: 22 15.418 1.670 0.782 0.643 0.905 0.524 CB 1.093 22 residues pruned to eliminate duplicates Z: 11 8.774 1.619 0.893 0.347 0.900 0.300 CB 1.188 11 residues pruned to eliminate duplicates Z: 16 24.072 1.744 0.951 0.901 1.000 0.867 CB 1.303 16 residues pruned to eliminate duplicates Z: 17 15.787 1.717 0.521 0.792 0.875 0.438 CB 1.337 17 residues pruned to eliminate duplicates Z: 21 17.016 1.651 0.668 0.812 0.850 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 25 16.074 1.823 0.705 0.524 0.875 0.583 CB 1.178 25 residues pruned to eliminate duplicates Z: 39 18.398 1.794 0.808 0.411 0.816 0.553 CB 1.238 37 residues pruned to eliminate duplicates Z: 9 4.904 1.552 0.344 0.446 0.875 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 26 31.440 1.921 0.924 0.846 1.000 0.680 CB 1.264 26 residues pruned to eliminate duplicates Z: 15 23.037 1.839 0.721 0.945 1.000 1.000 CB 1.347 15 residues pruned to eliminate duplicates Z: 6 6.124 1.502 0.367 0.820 1.000 1.000 CB 1.011 6 residues pruned to eliminate duplicates Z: 17 18.721 1.734 0.746 0.890 0.938 0.562 CB 1.186 17 residues pruned to eliminate duplicates Z: 9 8.525 1.414 1.072 0.789 0.875 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 16 27.673 1.745 1.224 0.934 1.000 0.733 CB 1.284 15 residues pruned to eliminate duplicates Z: 10 6.186 1.679 0.425 0.462 0.778 0.778 CB 1.151 Z: 41 21.266 1.805 0.750 0.451 0.900 0.550 CB 1.244 37 residues pruned to eliminate duplicates Z: 6 4.695 1.386 0.447 0.375 1.000 0.600 C 1.196 Z: 10 11.137 1.878 0.751 0.561 0.889 0.667 CB 1.197 10 residues pruned to eliminate duplicates Z: 6 3.310 1.573 0.888 0.283 0.600 0.400 N 1.061 Z: 10 3.693 1.483 0.621 0.366 0.778 0.444 CB 0.760 Z: 14 16.631 1.799 0.997 0.868 0.769 0.385 CB 1.220 14 residues pruned to eliminate duplicates Z: 7 2.825 1.469 0.178 0.297 0.833 0.500 CB 1.003 Z: 8 11.459 1.944 0.462 0.873 1.000 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 10 9.666 1.611 0.605 0.859 1.000 1.000 CB 0.917 10 residues pruned to eliminate duplicates Z: 19 16.185 1.682 0.589 0.875 0.944 0.722 CB 1.099 18 residues pruned to eliminate duplicates Z: 16 14.812 1.669 0.551 0.823 1.000 0.867 CB 1.117 16 residues pruned to eliminate duplicates Z: 10 9.748 1.540 0.792 0.672 0.889 0.889 CB 1.130 10 residues pruned to eliminate duplicates Z: 29 28.045 1.874 0.654 0.792 0.929 0.607 CB 1.425 29 residues pruned to eliminate duplicates Z: 14 6.978 1.618 0.790 0.375 0.846 0.538 CB 0.902 14 residues pruned to eliminate duplicates Z: 8 9.318 1.663 0.974 0.825 0.857 0.571 CB 0.944 8 residues pruned to eliminate duplicates Z: 9 7.545 1.641 0.740 0.436 0.750 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 12 11.315 1.587 0.427 0.893 0.909 0.818 CB 1.189 12 residues pruned to eliminate duplicates Z: 17 13.521 1.487 0.702 0.843 1.000 0.625 CB 0.994 16 residues pruned to eliminate duplicates Z: 7 3.934 1.696 0.261 0.625 0.833 0.833 CB 0.801 Z: 19 23.693 1.689 0.825 0.856 0.944 0.833 CA 1.415 19 residues pruned to eliminate duplicates Z: 6 3.981 1.457 0.366 0.440 1.000 0.400 N 0.952 Z: 7 4.389 1.391 0.706 0.719 0.833 0.333 CB 0.744 Z: 16 13.961 1.754 0.406 0.840 0.867 0.533 CB 1.259 16 residues pruned to eliminate duplicates Z: 13 7.052 1.587 0.519 0.691 0.917 0.583 CB 0.773 Z: 14 22.079 1.845 0.988 0.899 1.000 0.846 CB 1.194 14 residues pruned to eliminate duplicates Z: 11 8.130 1.640 0.833 0.412 0.800 0.600 CB 1.173 Z: 13 5.436 1.591 0.490 0.448 0.917 0.500 CB 0.762 12 residues pruned to eliminate duplicates Z: 16 22.848 1.856 0.799 0.904 1.000 0.867 CB 1.258 16 residues pruned to eliminate duplicates Z: 11 11.465 1.660 0.672 0.562 0.900 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 24 18.397 1.900 0.800 0.524 0.870 0.478 CB 1.260 23 residues pruned to eliminate duplicates Z: 7 2.213 1.609 0.128 0.245 0.500 0.500 CB 1.336 Z: 17 17.286 1.800 0.834 0.770 0.938 0.438 CB 1.100 17 residues pruned to eliminate duplicates Z: 17 7.755 1.603 0.374 0.446 0.875 0.625 CB 1.064 5 residues pruned to eliminate duplicates Z: 9 13.567 1.645 0.787 0.890 1.000 0.875 N 1.174 9 residues pruned to eliminate duplicates Z: 9 17.437 1.697 0.983 0.857 1.000 0.750 CB 1.349 9 residues pruned to eliminate duplicates Z: 11 7.737 1.513 0.481 0.509 0.900 0.800 O 1.201 11 residues pruned to eliminate duplicates Z: 8 4.068 1.467 0.338 0.283 0.857 0.143 CB 1.167 Z: 10 4.367 1.650 0.774 0.897 0.889 0.889 CB 0.400 10 residues pruned to eliminate duplicates Z: 9 10.865 1.683 0.504 0.894 1.000 0.750 CB 1.088 9 residues pruned to eliminate duplicates 6 1.355 1.135 0.315 0.279 0.600 0.600 C 0.868 ? Z: 7 3.652 1.523 0.160 0.779 1.000 0.833 CB 0.660 7 residues pruned to eliminate duplicates Z: 18 12.625 1.718 1.041 0.536 0.824 0.529 CB 1.024 33 residues pruned to eliminate duplicates Z: 17 18.021 1.713 0.848 0.650 0.938 0.688 CA 1.319 17 residues pruned to eliminate duplicates Z: 11 3.081 1.488 0.682 0.217 0.700 0.500 CB 0.776 Z: 6 2.602 1.561 0.539 0.431 0.600 0.600 CB 0.867 Z: 8 6.022 1.346 0.589 0.580 0.857 0.571 C 1.150 Z: 23 19.769 1.775 0.710 0.577 1.000 0.773 CB 1.290 24 residues pruned to eliminate duplicates Z: 9 4.702 1.504 0.848 0.313 0.750 0.375 CB 0.981 9 residues pruned to eliminate duplicates Z: 9 6.562 1.476 0.437 0.794 0.875 0.625 CB 0.966 15 residues pruned to eliminate duplicates Z: 10 13.117 1.690 0.833 0.827 0.889 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 2.848 1.258 0.361 0.326 0.857 0.571 N 0.889 Z: 12 12.592 1.551 0.729 0.883 0.909 0.727 CB 1.127 11 residues pruned to eliminate duplicates Z: 9 5.303 1.632 0.367 0.337 0.750 0.500 N 1.340 Z: 8 2.912 1.377 0.631 0.398 0.714 0.429 CB 0.764 6 1.361 1.321 0.731 0.264 0.600 0.400 CB 0.581 ? Z: 6 3.246 1.526 0.481 0.281 0.800 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 7 4.529 1.594 0.247 0.660 0.833 0.667 CB 0.962 5 residues pruned to eliminate duplicates Z: 25 23.434 1.842 0.677 0.839 0.917 0.667 CB 1.262 25 residues pruned to eliminate duplicates Z: 7 7.380 1.841 0.815 0.643 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 12 11.746 1.585 0.940 0.866 0.727 0.727 CB 1.159 12 residues pruned to eliminate duplicates Z: 17 23.598 1.779 1.018 0.930 0.875 0.500 CB 1.313 17 residues pruned to eliminate duplicates Z: 6 3.765 1.542 0.204 0.704 1.000 0.800 CB 0.753 6 residues pruned to eliminate duplicates Z: 14 18.727 1.726 0.567 0.871 1.000 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 8 2.747 1.264 0.129 0.498 0.857 0.714 N 0.850 Z: 25 19.357 1.763 0.938 0.647 0.833 0.667 CB 1.210 25 residues pruned to eliminate duplicates Z: 17 21.393 1.746 0.773 0.889 1.000 0.688 CB 1.244 18 residues pruned to eliminate duplicates Z: 6 4.315 1.588 0.631 0.466 0.600 0.400 CA 1.285 Z: 8 4.989 1.667 0.591 0.502 0.857 0.714 CB 0.828 8 residues pruned to eliminate duplicates Z: 18 18.710 1.721 0.727 0.805 0.882 0.353 CB 1.326 19 residues pruned to eliminate duplicates Z: 7 5.026 1.455 0.566 0.529 0.833 0.667 N 1.050 Z: 17 31.947 1.823 1.084 0.926 0.938 0.625 CB 1.572 17 residues pruned to eliminate duplicates Z: 16 15.258 1.754 0.547 0.794 0.933 0.600 CB 1.202 16 residues pruned to eliminate duplicates Z: 27 18.122 1.921 0.807 0.461 0.846 0.500 CB 1.259 27 residues pruned to eliminate duplicates Z: 11 3.821 1.653 0.416 0.583 1.000 0.800 CB 0.477 Z: 17 6.073 1.623 0.518 0.212 0.750 0.438 CB 1.154 Z: 15 23.616 1.763 0.929 0.894 1.000 0.786 CB 1.331 15 residues pruned to eliminate duplicates Z: 17 20.054 1.769 0.521 0.925 1.000 0.875 CB 1.307 17 residues pruned to eliminate duplicates Z: 6 2.625 1.355 0.349 0.634 0.800 0.800 N 0.708 6 residues pruned to eliminate duplicates Z: 12 9.692 1.556 0.634 0.748 0.909 0.455 CB 1.013 12 residues pruned to eliminate duplicates Z: 16 18.172 1.732 0.774 0.820 0.933 0.800 CB 1.240 16 residues pruned to eliminate duplicates Z: 17 19.137 1.787 0.736 0.868 0.938 0.875 CB 1.202 17 residues pruned to eliminate duplicates Z: 17 13.246 1.675 0.740 0.833 0.812 0.438 CB 1.049 17 residues pruned to eliminate duplicates Z: 8 5.790 1.404 0.707 0.709 0.857 0.714 CB 0.882 8 residues pruned to eliminate duplicates Z: 9 5.896 1.603 0.252 0.510 0.875 0.750 O 1.175 9 residues pruned to eliminate duplicates Z: 8 15.001 1.854 0.626 0.914 1.000 1.000 CB 1.330 8 residues pruned to eliminate duplicates Z: 16 12.833 1.481 0.761 0.901 0.933 0.933 CB 0.971 16 residues pruned to eliminate duplicates Z: 12 7.734 1.681 0.454 0.419 0.909 0.455 CB 1.141 11 residues pruned to eliminate duplicates Z: 15 19.716 1.876 0.988 0.664 1.000 0.571 CB 1.214 13 residues pruned to eliminate duplicates Z: 16 20.517 1.754 0.685 0.922 1.000 0.933 CB 1.261 16 residues pruned to eliminate duplicates Z: 7 4.993 1.519 0.075 0.795 0.833 0.667 CA 1.157 7 residues pruned to eliminate duplicates Z: 6 2.034 1.194 1.123 0.677 0.800 0.400 CB 0.381 Z: 16 22.147 1.737 0.740 0.932 1.000 0.867 CB 1.321 16 residues pruned to eliminate duplicates 6 1.873 1.064 0.173 0.651 1.000 0.400 O 0.583 ? Z: 7 5.839 1.506 0.377 0.814 0.833 0.667 CB 1.050 9 residues pruned to eliminate duplicates 428 residues left after pruning, divided into chains as follows: A: 18 B: 16 C: 9 D: 17 E: 6 F: 17 G: 16 H: 7 I: 7 J: 16 K: 8 L: 13 M: 27 N: 27 O: 17 P: 6 Q: 55 R: 16 S: 16 T: 13 U: 8 V: 43 W: 16 X: 16 Y: 18 CC for partial structure against native data = 40.59 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.493, Connect. = 0.718 for dens.mod. cycle 1 = 0.299, Contrast = 0.572, Connect. = 0.744 for dens.mod. cycle 2 = 0.299, Contrast = 0.676, Connect. = 0.771 for dens.mod. cycle 3 = 0.299, Contrast = 0.688, Connect. = 0.772 for dens.mod. cycle 4 = 0.299, Contrast = 0.697, Connect. = 0.772 for dens.mod. cycle 5 = 0.299, Contrast = 0.700, Connect. = 0.774 for dens.mod. cycle 6 = 0.299, Contrast = 0.702, Connect. = 0.774 for dens.mod. cycle 7 = 0.299, Contrast = 0.703, Connect. = 0.775 for dens.mod. cycle 8 = 0.299, Contrast = 0.703, Connect. = 0.776 for dens.mod. cycle 9 = 0.299, Contrast = 0.703, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1726 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 467 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 32.175 2.052 0.783 0.946 1.000 0.667 CB 1.571 B: 17 27.806 1.906 0.710 0.930 1.000 0.938 CB 1.492 17 residues pruned to eliminate duplicates C: 25 24.715 1.882 0.558 0.852 1.000 0.750 CB 1.272 D: 16 23.789 1.962 0.665 0.931 1.000 0.800 CB 1.314 E: 19 28.345 1.768 0.979 0.884 1.000 0.778 CB 1.380 F: 25 31.705 2.096 0.535 0.888 1.000 0.875 CB 1.449 G: 28 31.710 2.063 0.491 0.844 1.000 0.889 CB 1.477 25 residues pruned to eliminate duplicates H: 17 30.149 1.798 0.999 0.910 1.000 0.812 CB 1.487 17 residues pruned to eliminate duplicates I: 16 28.033 1.922 0.829 0.903 0.933 0.867 CB 1.572 16 residues pruned to eliminate duplicates J: 17 23.552 1.891 0.856 0.867 0.938 0.625 CB 1.309 16 residues pruned to eliminate duplicates K: 19 21.571 1.846 0.387 0.914 1.000 1.000 CB 1.405 L: 40 18.075 1.864 0.482 0.434 0.872 0.538 CB 1.286 M: 16 25.126 1.951 0.782 0.912 0.867 0.733 CB 1.525 17 residues pruned to eliminate duplicates N: 18 22.688 1.823 0.520 0.914 0.941 0.882 CB 1.492 18 residues pruned to eliminate duplicates O: 26 24.993 1.916 0.610 0.833 0.960 0.720 CB 1.266 25 residues pruned to eliminate duplicates P: 21 26.674 1.911 0.808 0.880 1.000 0.950 CB 1.251 21 residues pruned to eliminate duplicates Q: 27 32.127 2.054 0.611 0.835 1.000 0.808 CB 1.426 28 residues pruned to eliminate duplicates R: 26 21.387 1.883 0.438 0.856 0.960 0.760 CB 1.213 26 residues pruned to eliminate duplicates S: 25 32.421 2.078 0.581 0.881 1.000 0.917 CB 1.459 25 residues pruned to eliminate duplicates T: 28 28.094 2.070 0.416 0.811 0.963 0.741 CB 1.462 28 residues pruned to eliminate duplicates U: 14 23.787 1.987 0.872 0.912 0.923 0.769 CB 1.361 V: 27 32.234 2.072 0.637 0.814 0.962 0.731 CB 1.475 27 residues pruned to eliminate duplicates W: 17 28.367 1.915 0.706 0.922 0.938 0.938 CB 1.628 17 residues pruned to eliminate duplicates X: 9 8.660 1.749 0.598 0.493 0.750 0.375 N 1.471 Y: 28 33.672 2.027 0.603 0.876 1.000 0.889 CB 1.449 28 residues pruned to eliminate duplicates Z: 27 32.797 2.091 0.607 0.872 0.962 0.808 CB 1.451 27 residues pruned to eliminate duplicates Z: 24 35.137 2.101 0.595 0.918 1.000 0.913 CB 1.542 24 residues pruned to eliminate duplicates Z: 17 28.008 1.976 0.658 0.941 1.000 1.000 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 28.327 1.932 0.929 0.932 1.000 0.938 CB 1.327 17 residues pruned to eliminate duplicates Z: 25 37.316 2.101 0.767 0.876 1.000 0.792 CB 1.490 26 residues pruned to eliminate duplicates Z: 16 25.649 1.955 0.759 0.925 1.000 0.867 CB 1.351 17 residues pruned to eliminate duplicates Z: 18 27.292 1.966 0.660 0.923 1.000 0.765 CB 1.425 18 residues pruned to eliminate duplicates Z: 16 14.259 1.760 0.333 0.897 0.867 0.733 CB 1.296 Z: 12 19.487 1.817 1.003 0.902 0.909 0.455 CB 1.267 Z: 16 13.960 1.813 0.537 0.812 0.867 0.667 CB 1.137 Z: 18 16.488 1.879 0.685 0.650 0.941 0.647 CB 1.166 9 residues pruned to eliminate duplicates Z: 12 15.864 1.832 0.572 0.809 0.909 0.818 CB 1.396 12 residues pruned to eliminate duplicates Z: 16 28.548 1.969 0.937 0.918 1.000 0.800 CB 1.363 16 residues pruned to eliminate duplicates Z: 16 22.284 1.900 0.409 0.908 1.000 0.933 CB 1.526 Z: 9 13.895 1.886 0.707 0.874 0.875 0.875 CB 1.269 9 residues pruned to eliminate duplicates Z: 13 19.459 1.870 0.625 0.896 1.000 0.833 CB 1.324 12 residues pruned to eliminate duplicates Z: 18 31.821 1.944 1.185 0.918 0.941 0.647 CB 1.362 17 residues pruned to eliminate duplicates Z: 10 11.058 1.798 0.311 0.914 1.000 1.000 CB 1.107 10 residues pruned to eliminate duplicates Z: 18 28.933 2.120 0.881 0.851 0.882 0.765 CB 1.477 18 residues pruned to eliminate duplicates Z: 13 21.711 1.793 0.940 0.932 1.000 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 37 20.117 1.915 0.512 0.446 0.917 0.556 CB 1.336 40 residues pruned to eliminate duplicates Z: 24 26.584 1.900 0.713 0.876 0.957 0.652 CB 1.294 26 residues pruned to eliminate duplicates Z: 16 24.289 1.916 0.894 0.890 1.000 0.867 CB 1.243 16 residues pruned to eliminate duplicates Z: 13 13.246 1.690 0.442 0.853 0.917 0.917 CB 1.266 13 residues pruned to eliminate duplicates Z: 28 34.813 1.985 0.836 0.869 0.963 0.741 CB 1.394 27 residues pruned to eliminate duplicates Z: 17 34.750 1.981 1.019 0.924 1.000 0.875 CB 1.525 17 residues pruned to eliminate duplicates Z: 15 23.914 1.875 1.030 0.828 0.929 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 16 22.853 1.860 0.880 0.908 0.933 0.733 CB 1.284 15 residues pruned to eliminate duplicates Z: 16 30.781 1.892 1.046 0.915 1.000 0.933 CB 1.451 16 residues pruned to eliminate duplicates Z: 17 14.938 1.749 0.515 0.840 0.875 0.688 CB 1.202 16 residues pruned to eliminate duplicates Z: 15 31.917 1.957 1.093 0.936 1.000 0.929 CB 1.451 15 residues pruned to eliminate duplicates Z: 27 28.621 2.054 0.381 0.852 1.000 0.692 CB 1.464 27 residues pruned to eliminate duplicates Z: 15 17.615 1.868 0.736 0.830 0.857 0.714 CB 1.274 15 residues pruned to eliminate duplicates Z: 27 30.357 2.096 0.399 0.850 1.000 0.923 CB 1.504 27 residues pruned to eliminate duplicates Z: 10 11.919 1.898 0.536 0.845 0.889 0.667 CB 1.140 10 residues pruned to eliminate duplicates Z: 15 26.465 1.952 0.814 0.899 1.000 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 13 17.832 1.895 0.819 0.850 0.917 0.750 CB 1.206 13 residues pruned to eliminate duplicates Z: 14 20.276 1.798 0.810 0.886 0.923 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 17 20.182 1.837 0.849 0.890 0.875 0.688 CB 1.221 16 residues pruned to eliminate duplicates Z: 8 12.683 1.929 0.454 0.890 1.000 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 17 24.704 1.826 0.900 0.840 0.938 0.812 CB 1.417 17 residues pruned to eliminate duplicates Z: 18 28.910 1.856 0.789 0.920 1.000 0.882 CB 1.487 18 residues pruned to eliminate duplicates Z: 16 15.376 1.825 0.677 0.686 0.867 0.667 CB 1.262 Z: 27 33.424 2.097 0.653 0.857 0.962 0.769 CB 1.449 27 residues pruned to eliminate duplicates Z: 39 20.430 1.875 0.432 0.463 0.921 0.579 CB 1.392 37 residues pruned to eliminate duplicates Z: 17 21.584 1.825 0.737 0.918 1.000 0.625 CB 1.200 17 residues pruned to eliminate duplicates Z: 11 16.098 1.668 0.658 0.899 1.000 0.800 N 1.316 15 residues pruned to eliminate duplicates Z: 10 5.580 1.453 0.722 0.769 0.889 0.667 CB 0.659 Z: 14 9.591 1.854 0.765 0.401 0.769 0.692 CB 1.173 Z: 19 29.545 1.853 0.848 0.900 1.000 0.722 CB 1.453 18 residues pruned to eliminate duplicates Z: 25 22.106 1.924 0.496 0.890 0.917 0.792 CB 1.230 25 residues pruned to eliminate duplicates Z: 17 24.502 1.918 0.621 0.915 0.938 0.938 CB 1.485 17 residues pruned to eliminate duplicates Z: 18 28.079 1.938 0.781 0.927 1.000 0.941 CB 1.382 18 residues pruned to eliminate duplicates Z: 15 22.247 1.870 0.635 0.912 1.000 0.929 CB 1.377 14 residues pruned to eliminate duplicates Z: 9 10.602 1.632 0.530 0.808 1.000 0.750 CB 1.148 Z: 14 25.342 1.988 0.699 0.926 1.000 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 10 11.029 1.695 0.407 0.898 1.000 1.000 CB 1.103 Z: 10 11.539 1.756 0.342 0.841 0.889 0.556 N 1.370 10 residues pruned to eliminate duplicates Z: 18 23.131 1.967 0.649 0.796 0.941 0.765 CB 1.417 17 residues pruned to eliminate duplicates Z: 29 26.839 1.884 0.455 0.829 0.964 0.714 CB 1.443 27 residues pruned to eliminate duplicates Z: 39 19.896 1.904 0.559 0.458 0.842 0.526 CB 1.348 38 residues pruned to eliminate duplicates Z: 16 19.404 1.798 0.486 0.883 1.000 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 19 13.616 1.802 0.440 0.581 0.944 0.778 CB 1.211 19 residues pruned to eliminate duplicates Z: 19 26.106 1.839 0.893 0.875 1.000 0.611 CB 1.285 19 residues pruned to eliminate duplicates Z: 29 31.828 2.001 0.602 0.826 1.000 0.750 CB 1.415 30 residues pruned to eliminate duplicates Z: 13 20.035 1.920 0.852 0.903 0.917 0.750 CB 1.265 17 residues pruned to eliminate duplicates Z: 9 15.229 1.899 0.869 0.817 0.875 0.625 CB 1.316 Z: 18 29.307 1.835 0.890 0.900 1.000 0.824 CB 1.464 18 residues pruned to eliminate duplicates Z: 11 11.435 1.596 0.421 0.814 1.000 0.600 CB 1.213 11 residues pruned to eliminate duplicates 6 1.573 1.651 0.426 0.444 0.800 0.400 CB 0.396 ? Z: 39 18.856 1.908 0.599 0.481 0.789 0.526 CB 1.294 26 residues pruned to eliminate duplicates Z: 19 22.023 1.836 0.480 0.899 1.000 0.944 CB 1.365 19 residues pruned to eliminate duplicates Z: 18 30.958 1.945 1.014 0.931 1.000 0.706 CB 1.339 18 residues pruned to eliminate duplicates Z: 16 23.879 1.783 0.911 0.862 1.000 0.733 CB 1.328 16 residues pruned to eliminate duplicates Z: 26 36.221 2.039 0.776 0.871 1.000 0.760 CB 1.459 25 residues pruned to eliminate duplicates Z: 18 31.586 1.979 0.899 0.926 1.000 0.882 CB 1.429 18 residues pruned to eliminate duplicates Z: 14 25.099 1.994 0.600 0.933 1.000 1.000 CB 1.523 14 residues pruned to eliminate duplicates Z: 12 11.097 1.869 0.507 0.507 1.000 0.818 CB 1.180 12 residues pruned to eliminate duplicates Z: 14 23.343 1.841 1.008 0.870 0.923 0.692 CB 1.385 14 residues pruned to eliminate duplicates Z: 10 15.233 1.736 0.572 0.870 1.000 0.889 CB 1.358 9 residues pruned to eliminate duplicates Z: 21 13.835 1.791 0.571 0.603 0.900 0.750 CB 1.107 21 residues pruned to eliminate duplicates Z: 14 21.748 1.800 0.819 0.911 1.000 0.769 CB 1.305 13 residues pruned to eliminate duplicates Z: 8 6.272 1.630 0.579 0.828 0.857 0.714 CB 0.809 8 residues pruned to eliminate duplicates Z: 15 31.900 1.931 1.218 0.916 1.000 0.643 CB 1.405 16 residues pruned to eliminate duplicates Z: 15 21.462 1.979 0.397 0.915 1.000 0.929 CB 1.466 15 residues pruned to eliminate duplicates Z: 26 21.330 1.903 0.524 0.848 0.920 0.760 CB 1.186 27 residues pruned to eliminate duplicates Z: 39 20.444 1.920 0.727 0.426 0.816 0.605 CB 1.324 27 residues pruned to eliminate duplicates Z: 11 13.007 1.665 0.788 0.861 0.800 0.700 CB 1.269 Z: 8 9.085 1.848 0.188 0.796 0.857 0.857 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 3.815 1.471 -0.027 0.775 1.000 0.600 CA 0.935 5 residues pruned to eliminate duplicates Z: 9 14.971 1.890 0.370 0.871 1.000 0.875 CB 1.491 9 residues pruned to eliminate duplicates Z: 13 22.452 1.850 0.706 0.928 1.000 0.917 CA 1.438 13 residues pruned to eliminate duplicates Z: 16 27.756 1.858 1.178 0.924 0.933 0.467 CB 1.333 16 residues pruned to eliminate duplicates Z: 19 25.679 1.867 0.727 0.870 0.944 0.833 CB 1.450 19 residues pruned to eliminate duplicates Z: 8 5.542 1.364 1.014 0.698 1.000 0.571 CB 0.636 Z: 16 26.976 1.907 0.824 0.914 1.000 0.800 CB 1.416 16 residues pruned to eliminate duplicates Z: 10 11.465 1.896 0.350 0.876 0.889 0.889 CB 1.220 10 residues pruned to eliminate duplicates Z: 39 21.921 1.903 0.565 0.453 0.921 0.684 CB 1.360 41 residues pruned to eliminate duplicates Z: 9 11.971 1.822 0.630 0.822 1.000 0.750 CB 1.078 9 residues pruned to eliminate duplicates Z: 17 14.883 1.779 0.511 0.889 0.812 0.750 CB 1.226 12 residues pruned to eliminate duplicates Z: 7 9.725 1.977 1.142 0.670 0.833 0.833 CB 0.962 Z: 11 17.836 1.794 0.883 0.835 1.000 0.500 CB 1.250 10 residues pruned to eliminate duplicates Z: 11 11.743 1.543 0.523 0.869 0.900 0.900 CB 1.283 11 residues pruned to eliminate duplicates Z: 16 21.442 1.956 0.537 0.900 1.000 0.867 CB 1.315 16 residues pruned to eliminate duplicates Z: 10 12.172 1.797 0.794 0.806 0.889 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 16 26.777 1.704 1.199 0.893 1.000 0.533 CB 1.324 15 residues pruned to eliminate duplicates Z: 16 28.970 1.943 0.871 0.924 1.000 0.867 CB 1.446 16 residues pruned to eliminate duplicates Z: 14 11.253 1.703 0.769 0.416 0.846 0.231 N 1.336 15 residues pruned to eliminate duplicates Z: 10 8.138 1.879 0.617 0.515 1.000 0.556 CB 0.879 7 residues pruned to eliminate duplicates Z: 13 11.281 1.676 0.436 0.804 0.917 0.500 CB 1.132 13 residues pruned to eliminate duplicates Z: 15 26.238 1.963 0.667 0.917 1.000 0.929 CB 1.513 15 residues pruned to eliminate duplicates Z: 17 6.061 1.607 0.391 0.316 0.750 0.438 CB 1.109 Z: 17 31.689 1.919 1.033 0.888 0.938 0.812 CB 1.560 17 residues pruned to eliminate duplicates Z: 6 9.502 1.651 0.708 0.822 1.000 0.800 O 1.140 6 residues pruned to eliminate duplicates Z: 39 22.621 1.911 0.657 0.455 0.868 0.579 CB 1.398 39 residues pruned to eliminate duplicates Z: 18 29.986 1.879 0.877 0.921 1.000 0.941 CB 1.451 18 residues pruned to eliminate duplicates Z: 12 5.228 1.515 0.347 0.530 0.818 0.455 CB 0.917 Z: 15 27.238 1.986 0.704 0.933 1.000 1.000 CB 1.501 15 residues pruned to eliminate duplicates Z: 18 21.339 1.813 0.435 0.891 1.000 0.765 CB 1.431 18 residues pruned to eliminate duplicates Z: 13 21.987 1.844 0.731 0.896 1.000 0.917 CA 1.424 14 residues pruned to eliminate duplicates Z: 20 22.535 1.964 0.803 0.801 0.895 0.632 CB 1.255 20 residues pruned to eliminate duplicates Z: 6 4.148 1.420 0.230 0.784 1.000 0.600 CB 0.827 Z: 6 5.764 1.429 0.417 0.843 1.000 1.000 CA 0.948 6 residues pruned to eliminate duplicates Z: 16 23.560 1.883 0.664 0.871 1.000 0.667 CB 1.416 15 residues pruned to eliminate duplicates Z: 12 9.358 1.739 0.364 0.397 0.909 0.545 CB 1.459 12 residues pruned to eliminate duplicates Z: 6 2.372 1.447 0.752 0.342 0.600 0.600 CB 0.828 Z: 22 23.689 1.941 0.882 0.878 0.857 0.667 CB 1.198 22 residues pruned to eliminate duplicates Z: 17 8.832 1.588 0.454 0.514 0.875 0.688 CB 1.078 Z: 20 16.351 1.799 0.950 0.553 0.789 0.579 N 1.287 15 residues pruned to eliminate duplicates Z: 10 10.278 1.835 0.513 0.828 0.889 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 14 23.116 1.845 0.752 0.926 1.000 0.846 CB 1.391 16 residues pruned to eliminate duplicates Z: 14 20.252 1.989 0.413 0.908 1.000 0.846 CB 1.420 14 residues pruned to eliminate duplicates Z: 40 24.915 1.920 0.304 0.717 0.923 0.821 CB 1.419 39 residues pruned to eliminate duplicates Z: 8 4.088 1.695 0.744 0.536 1.000 0.857 CB 0.505 8 residues pruned to eliminate duplicates Z: 12 10.329 1.922 0.346 0.428 0.909 0.636 CB 1.427 12 residues pruned to eliminate duplicates Z: 15 22.216 1.898 0.738 0.851 1.000 0.786 CB 1.333 13 residues pruned to eliminate duplicates Z: 27 30.207 2.029 0.820 0.809 0.885 0.308 CB 1.386 27 residues pruned to eliminate duplicates Z: 7 3.932 1.293 0.581 0.719 0.667 0.500 CA 0.967 7 residues pruned to eliminate duplicates Z: 18 12.938 1.758 0.512 0.858 0.824 0.706 CB 1.055 18 residues pruned to eliminate duplicates Z: 18 24.467 2.084 0.357 0.815 1.000 0.824 CB 1.596 18 residues pruned to eliminate duplicates Z: 9 12.508 1.932 0.551 0.516 0.875 0.750 CA 1.660 9 residues pruned to eliminate duplicates Z: 15 21.444 1.898 0.784 0.853 0.929 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 10 7.498 1.463 0.497 0.803 0.889 0.667 CB 0.985 9 residues pruned to eliminate duplicates Z: 16 20.816 1.964 0.491 0.907 1.000 0.867 CB 1.304 16 residues pruned to eliminate duplicates Z: 8 16.222 1.713 0.995 0.717 1.000 0.714 CB 1.474 9 residues pruned to eliminate duplicates Z: 21 23.636 1.900 0.568 0.828 1.000 0.750 CB 1.335 21 residues pruned to eliminate duplicates Z: 19 16.255 1.737 0.593 0.839 1.000 0.778 CB 1.034 19 residues pruned to eliminate duplicates Z: 9 11.359 1.992 0.429 0.644 0.875 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 8 9.454 1.551 0.778 0.867 0.857 0.857 CB 1.105 7 residues pruned to eliminate duplicates Z: 28 19.657 1.740 0.654 0.759 0.889 0.704 CB 1.175 28 residues pruned to eliminate duplicates Z: 12 14.845 1.764 0.965 0.834 0.818 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 21 25.079 1.935 0.885 0.684 0.950 0.650 CB 1.366 21 residues pruned to eliminate duplicates Z: 8 2.911 1.438 0.786 0.452 0.714 0.714 CB 0.630 Z: 8 4.016 1.588 0.670 0.342 0.571 0.429 CB 1.190 Z: 13 19.145 1.835 0.513 0.926 1.000 0.917 CB 1.396 13 residues pruned to eliminate duplicates Z: 17 20.161 1.865 0.478 0.869 1.000 0.562 CB 1.336 17 residues pruned to eliminate duplicates Z: 8 18.900 1.853 1.076 0.793 1.000 0.571 CB 1.436 10 residues pruned to eliminate duplicates Z: 9 8.485 1.600 0.529 0.842 1.000 0.875 CB 0.913 Z: 15 9.907 1.681 0.503 0.744 0.786 0.500 CB 1.073 15 residues pruned to eliminate duplicates Z: 12 5.021 1.713 0.170 0.655 0.818 0.636 CB 0.799 Z: 46 22.978 1.817 0.660 0.477 0.889 0.600 CB 1.308 38 residues pruned to eliminate duplicates Z: 23 17.388 1.738 0.645 0.659 0.909 0.591 CB 1.231 23 residues pruned to eliminate duplicates Z: 16 17.872 1.826 0.374 0.889 1.000 0.867 CB 1.324 16 residues pruned to eliminate duplicates Z: 14 2.814 1.580 0.098 0.249 0.692 0.308 CB 0.867 14 residues pruned to eliminate duplicates Z: 10 4.322 1.598 0.301 0.413 0.889 0.444 CB 0.854 8 residues pruned to eliminate duplicates Z: 10 5.643 1.955 0.668 0.820 1.000 0.889 CB 0.437 Z: 8 15.423 2.046 0.421 0.868 1.000 0.714 CB 1.466 8 residues pruned to eliminate duplicates Z: 10 6.908 1.717 0.825 0.437 0.667 0.667 N 1.176 10 residues pruned to eliminate duplicates 7 -0.191 1.559 0.287 0.792 1.000 0.667 CB-0.030 ? Z: 13 12.949 1.560 0.930 0.851 0.917 0.583 CB 1.002 13 residues pruned to eliminate duplicates Z: 8 12.357 1.972 0.195 0.906 1.000 1.000 CB 1.410 8 residues pruned to eliminate duplicates Z: 8 11.268 1.817 0.779 0.676 0.857 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 11.541 1.660 0.888 0.738 1.000 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 9 12.322 1.819 0.180 0.882 1.000 1.000 CA 1.467 9 residues pruned to eliminate duplicates Z: 8 20.529 1.822 0.923 0.889 1.000 1.000 CB 1.594 9 residues pruned to eliminate duplicates Z: 16 19.836 1.918 0.973 0.897 0.933 0.467 CB 1.038 16 residues pruned to eliminate duplicates Z: 7 3.182 1.694 0.300 0.257 0.667 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 13 12.368 1.868 0.186 0.899 1.000 0.833 CB 1.152 13 residues pruned to eliminate duplicates Z: 17 24.056 1.863 0.854 0.930 1.000 0.625 CB 1.217 17 residues pruned to eliminate duplicates Z: 17 14.793 1.802 0.291 0.893 1.000 0.750 CB 1.141 17 residues pruned to eliminate duplicates Z: 18 32.461 1.938 0.941 0.921 1.000 0.824 CB 1.473 18 residues pruned to eliminate duplicates 6 0.822 1.607 0.678 0.100 0.400 0.200 CB 0.568 ? Z: 22 21.342 1.909 0.479 0.824 0.952 0.667 CB 1.308 22 residues pruned to eliminate duplicates Z: 18 24.504 1.698 0.946 0.889 1.000 0.824 CB 1.295 18 residues pruned to eliminate duplicates Z: 8 6.119 1.403 0.659 0.760 0.857 0.571 CB 0.921 6 residues pruned to eliminate duplicates Z: 37 21.846 1.943 0.513 0.457 0.972 0.556 CB 1.332 37 residues pruned to eliminate duplicates Z: 13 20.347 1.882 0.958 0.891 0.917 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 16 17.885 1.776 0.478 0.883 1.000 0.733 CB 1.273 16 residues pruned to eliminate duplicates Z: 9 4.898 1.699 0.082 0.620 0.750 0.125 CB 1.121 9 residues pruned to eliminate duplicates Z: 27 27.142 2.071 0.268 0.853 1.000 0.923 CB 1.499 28 residues pruned to eliminate duplicates Z: 14 15.329 1.765 0.394 0.920 1.000 0.846 CB 1.217 22 residues pruned to eliminate duplicates Z: 9 11.004 1.763 1.167 0.713 0.625 0.500 CB 1.343 9 residues pruned to eliminate duplicates Z: 13 13.008 1.629 0.802 0.825 0.833 0.583 N 1.159 13 residues pruned to eliminate duplicates Z: 10 15.465 1.713 0.796 0.837 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 5.965 1.672 0.524 0.543 0.667 0.556 CB 1.122 9 residues pruned to eliminate duplicates Z: 6 6.346 1.552 0.417 0.590 1.000 0.400 CA 1.185 Z: 13 8.957 1.608 0.498 0.424 0.833 0.500 CA 1.394 13 residues pruned to eliminate duplicates Z: 16 12.649 1.742 0.676 0.709 0.933 0.733 CB 0.991 12 residues pruned to eliminate duplicates Z: 35 18.908 1.819 0.688 0.582 0.912 0.618 CB 1.071 26 residues pruned to eliminate duplicates Z: 14 15.248 1.730 0.515 0.890 1.000 0.846 CB 1.161 8 residues pruned to eliminate duplicates Z: 9 3.683 1.779 0.793 0.709 0.875 0.500 CB 0.386 8 residues pruned to eliminate duplicates Z: 22 11.730 1.859 0.385 0.379 0.810 0.571 CB 1.398 22 residues pruned to eliminate duplicates Z: 7 3.583 1.427 0.697 0.371 0.667 0.667 CB 1.040 Z: 9 15.124 1.726 0.624 0.822 1.000 0.875 CA 1.443 8 residues pruned to eliminate duplicates Z: 12 6.605 1.619 0.735 0.355 0.909 0.455 CB 0.912 Z: 38 20.478 1.897 0.412 0.466 0.946 0.568 CB 1.374 38 residues pruned to eliminate duplicates Z: 19 23.697 1.968 0.711 0.885 0.889 0.833 CB 1.347 19 residues pruned to eliminate duplicates Z: 17 14.203 2.055 0.367 0.527 0.812 0.625 CB 1.514 17 residues pruned to eliminate duplicates Z: 20 24.228 1.924 0.686 0.767 1.000 0.947 CB 1.352 20 residues pruned to eliminate duplicates Z: 10 2.120 1.537 0.132 0.305 0.667 0.444 N 0.757 Z: 18 33.191 1.957 1.140 0.920 1.000 0.824 CB 1.353 18 residues pruned to eliminate duplicates Z: 23 24.361 1.897 0.787 0.754 0.955 0.682 CB 1.281 23 residues pruned to eliminate duplicates Z: 19 24.603 1.794 0.796 0.916 1.000 0.944 CB 1.271 19 residues pruned to eliminate duplicates Z: 7 8.861 1.688 0.355 0.660 1.000 0.667 O 1.364 Z: 14 19.775 1.894 0.492 0.929 1.000 0.923 CB 1.359 15 residues pruned to eliminate duplicates Z: 8 3.579 1.630 0.833 0.071 0.714 0.143 CB 1.109 8 residues pruned to eliminate duplicates Z: 19 14.106 1.722 0.491 0.782 0.889 0.611 CB 1.136 19 residues pruned to eliminate duplicates Z: 16 9.969 1.604 0.434 0.434 1.000 0.667 CB 1.198 16 residues pruned to eliminate duplicates Z: 12 4.309 1.600 0.357 0.252 0.818 0.364 CB 0.973 12 residues pruned to eliminate duplicates Z: 8 17.070 1.805 0.766 0.875 1.000 1.000 CB 1.472 8 residues pruned to eliminate duplicates Z: 8 6.598 1.718 0.760 0.763 0.714 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 31 25.832 1.968 0.679 0.524 0.967 0.733 CB 1.442 31 residues pruned to eliminate duplicates Z: 9 18.711 1.879 0.861 0.843 1.000 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 12 11.559 1.720 0.592 0.685 0.909 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 8 4.116 1.532 0.417 0.641 0.857 0.429 CB 0.732 Z: 14 6.113 1.706 0.683 0.722 0.923 0.692 CB 0.523 13 residues pruned to eliminate duplicates Z: 10 12.721 1.828 0.537 0.851 1.000 0.889 CB 1.117 10 residues pruned to eliminate duplicates Z: 14 3.336 1.415 0.190 0.335 0.769 0.615 CB 0.855 14 residues pruned to eliminate duplicates Z: 27 31.500 2.052 0.719 0.811 0.923 0.577 CB 1.447 27 residues pruned to eliminate duplicates Z: 11 14.538 1.759 0.443 0.822 1.000 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 33 22.157 1.929 0.579 0.491 0.906 0.531 CB 1.432 33 residues pruned to eliminate duplicates Z: 19 12.265 1.665 0.678 0.525 0.889 0.722 CB 1.136 19 residues pruned to eliminate duplicates Z: 6 5.601 1.839 0.021 0.541 1.000 0.800 CB 1.281 6 residues pruned to eliminate duplicates Z: 28 15.697 1.897 0.393 0.493 0.852 0.519 CB 1.352 28 residues pruned to eliminate duplicates Z: 8 5.356 1.391 0.191 0.877 1.000 0.857 CB 0.887 6 residues pruned to eliminate duplicates Z: 10 5.022 1.626 0.186 0.464 0.889 0.556 CB 1.013 Z: 13 16.707 1.910 0.673 0.693 0.917 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 11 10.989 1.878 0.208 0.852 0.900 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 7 5.345 1.637 0.179 0.358 1.000 0.500 CB 1.317 Z: 15 9.217 1.760 0.328 0.887 0.786 0.500 CB 0.967 16 residues pruned to eliminate duplicates Z: 12 20.072 1.811 0.845 0.909 1.000 0.273 CB 1.286 12 residues pruned to eliminate duplicates Z: 18 25.100 1.883 0.969 0.820 0.941 0.529 CB 1.321 18 residues pruned to eliminate duplicates Z: 25 21.329 2.017 0.546 0.546 0.917 0.708 CB 1.456 25 residues pruned to eliminate duplicates Z: 6 5.718 1.545 0.455 0.735 0.800 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 14 12.634 1.729 0.568 0.595 0.923 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 18 23.215 1.841 0.633 0.905 1.000 0.882 CB 1.332 18 residues pruned to eliminate duplicates Z: 7 8.361 1.776 0.577 0.607 1.000 0.667 CB 1.102 8 residues pruned to eliminate duplicates Z: 9 2.863 1.479 0.480 0.180 0.625 0.250 CB 1.088 Z: 11 11.954 1.625 0.526 0.827 1.000 0.800 CB 1.149 11 residues pruned to eliminate duplicates Z: 15 17.945 1.864 0.753 0.811 0.929 0.714 CB 1.206 15 residues pruned to eliminate duplicates Z: 8 10.929 1.933 0.181 0.877 1.000 1.000 CB 1.314 8 residues pruned to eliminate duplicates Z: 18 34.298 1.976 1.104 0.927 1.000 0.765 CB 1.402 18 residues pruned to eliminate duplicates Z: 29 22.009 1.831 0.727 0.599 0.893 0.679 CB 1.341 31 residues pruned to eliminate duplicates Z: 8 7.843 1.609 0.722 0.687 0.714 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 8 4.202 1.526 0.763 0.307 0.857 0.571 CB 0.853 Z: 10 8.733 1.610 0.478 0.870 0.889 0.889 CB 1.005 10 residues pruned to eliminate duplicates Z: 14 9.374 1.561 0.696 0.451 0.846 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 10 3.563 1.679 0.462 0.244 0.778 0.444 CB 0.836 Z: 6 6.897 1.627 0.338 0.625 1.000 0.600 CA 1.259 Z: 28 29.026 1.921 0.725 0.874 0.963 0.778 CB 1.274 28 residues pruned to eliminate duplicates Z: 13 7.415 1.661 0.551 0.409 0.917 0.333 CB 0.997 13 residues pruned to eliminate duplicates Z: 13 9.138 1.650 0.410 0.834 0.750 0.583 CB 1.133 13 residues pruned to eliminate duplicates Z: 12 12.324 1.780 0.588 0.671 0.727 0.455 CB 1.545 12 residues pruned to eliminate duplicates Z: 8 3.369 1.799 0.395 0.223 0.571 0.286 CB 1.228 Z: 9 11.491 1.697 0.561 0.868 0.875 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 8 8.613 1.756 0.223 0.877 1.000 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 11 11.012 1.476 0.845 0.882 0.900 0.800 N 1.028 11 residues pruned to eliminate duplicates Z: 7 4.617 1.694 0.560 0.378 0.833 0.667 CB 0.974 Z: 8 8.512 1.559 0.717 0.866 0.857 0.857 CB 1.027 8 residues pruned to eliminate duplicates Z: 11 6.058 1.623 0.437 0.481 0.900 0.800 CB 0.931 11 residues pruned to eliminate duplicates Z: 15 14.516 1.682 0.508 0.911 1.000 0.857 CB 1.084 15 residues pruned to eliminate duplicates Z: 17 10.921 1.897 0.458 0.462 0.812 0.438 CB 1.263 17 residues pruned to eliminate duplicates Z: 7 3.898 1.659 0.247 0.377 0.833 0.667 CB 1.052 Z: 6 3.333 1.441 0.305 0.830 1.000 0.800 CB 0.596 Z: 9 4.699 1.592 0.470 0.398 0.875 0.625 CB 0.903 9 residues pruned to eliminate duplicates Z: 20 18.609 1.795 0.751 0.603 0.947 0.632 CB 1.300 18 residues pruned to eliminate duplicates Z: 17 12.825 1.611 0.337 0.861 1.000 0.812 CB 1.094 15 residues pruned to eliminate duplicates Z: 21 9.220 1.639 0.232 0.485 0.950 0.700 CB 1.091 26 residues pruned to eliminate duplicates 6 1.467 1.419 0.449 0.478 0.600 0.600 CB 0.544 ? Z: 9 9.838 1.585 0.757 0.831 0.875 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 9 12.641 1.689 0.560 0.881 0.875 0.875 CB 1.404 9 residues pruned to eliminate duplicates Z: 15 22.879 1.922 0.662 0.902 1.000 0.929 CB 1.366 15 residues pruned to eliminate duplicates Z: 7 7.984 1.703 0.641 0.873 1.000 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 8 2.340 1.273 0.507 0.213 0.714 0.429 N 0.905 Z: 6 3.837 1.538 -0.155 0.846 1.000 1.000 CB 0.980 6 residues pruned to eliminate duplicates Z: 17 13.669 1.737 0.358 0.878 1.000 0.500 CB 1.051 16 residues pruned to eliminate duplicates Z: 10 7.766 1.800 0.669 0.750 0.667 0.333 CB 1.034 10 residues pruned to eliminate duplicates Z: 6 2.106 1.151 0.145 0.389 0.800 0.400 CA 1.004 6 1.803 1.285 0.401 0.300 0.800 0.600 CB 0.699 ? Z: 45 37.885 1.966 0.787 0.737 0.977 0.773 CB 1.345 50 residues pruned to eliminate duplicates 7 1.591 1.359 0.321 0.243 0.667 0.500 CB 0.731 ? Z: 44 21.364 1.832 0.632 0.468 0.837 0.558 CB 1.345 44 residues pruned to eliminate duplicates Z: 8 6.231 1.887 1.389 0.905 1.000 0.571 CB 0.372 8 residues pruned to eliminate duplicates 6 1.787 1.451 0.117 0.381 0.600 0.400 CB 0.932 ? Z: 21 17.416 1.688 0.473 0.779 1.000 0.650 CB 1.225 21 residues pruned to eliminate duplicates Z: 20 29.225 1.823 0.984 0.906 1.000 0.684 CB 1.319 20 residues pruned to eliminate duplicates Z: 9 3.874 1.748 -0.008 0.323 0.875 0.625 CB 1.097 9 residues pruned to eliminate duplicates Z: 14 12.671 1.573 0.728 0.761 0.846 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 15 17.309 1.822 0.374 0.917 1.000 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 9 2.254 1.357 0.378 0.211 0.625 0.375 O 0.959 9 residues pruned to eliminate duplicates Z: 7 3.337 1.646 0.249 0.333 1.000 0.500 CB 0.796 Z: 7 5.518 1.448 0.680 0.485 1.000 0.333 N 0.940 Z: 23 20.465 1.776 0.767 0.645 0.955 0.591 CB 1.272 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 30.104 1.926 0.933 0.913 1.000 0.733 CB 1.478 16 residues pruned to eliminate duplicates Z: 36 37.045 1.906 0.819 0.817 1.000 0.771 CB 1.371 36 residues pruned to eliminate duplicates Z: 19 28.500 1.829 0.906 0.887 1.000 0.667 CB 1.389 19 residues pruned to eliminate duplicates Z: 37 35.669 1.888 0.752 0.802 1.000 0.778 CB 1.380 37 residues pruned to eliminate duplicates Z: 18 25.298 1.851 0.797 0.814 1.000 0.824 CB 1.403 18 residues pruned to eliminate duplicates Z: 15 26.470 1.944 0.771 0.854 1.000 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 14 25.898 1.993 0.748 0.871 1.000 0.769 CB 1.504 14 residues pruned to eliminate duplicates Z: 34 29.766 1.922 0.744 0.766 0.939 0.758 CB 1.300 34 residues pruned to eliminate duplicates Z: 35 33.329 1.886 0.786 0.780 0.971 0.735 CB 1.366 35 residues pruned to eliminate duplicates Z: 17 26.778 1.884 0.835 0.837 1.000 0.875 CB 1.448 17 residues pruned to eliminate duplicates Z: 35 32.043 1.876 0.861 0.764 0.941 0.706 CB 1.324 35 residues pruned to eliminate duplicates Z: 15 22.266 1.933 0.705 0.867 0.929 0.857 CB 1.423 15 residues pruned to eliminate duplicates Z: 16 27.475 1.872 0.926 0.857 1.000 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 37 37.532 1.877 0.966 0.806 1.000 0.694 CB 1.298 37 residues pruned to eliminate duplicates Z: 17 25.655 1.863 0.912 0.828 1.000 0.812 CB 1.356 17 residues pruned to eliminate duplicates Z: 35 32.284 1.887 0.819 0.773 0.971 0.706 CB 1.305 35 residues pruned to eliminate duplicates Z: 16 30.397 2.046 0.593 0.917 1.000 0.933 CB 1.699 16 residues pruned to eliminate duplicates Z: 16 22.710 1.986 0.461 0.795 1.000 0.933 CB 1.560 16 residues pruned to eliminate duplicates Z: 18 23.836 2.002 0.591 0.699 0.941 0.765 CA 1.609 18 residues pruned to eliminate duplicates Z: 20 21.778 2.036 0.487 0.684 0.947 0.789 CB 1.471 20 residues pruned to eliminate duplicates Z: 17 24.712 1.974 0.717 0.765 1.000 0.750 CB 1.441 17 residues pruned to eliminate duplicates Z: 16 23.444 1.923 0.616 0.856 1.000 0.867 CB 1.436 16 residues pruned to eliminate duplicates Z: 20 25.386 2.035 0.680 0.676 1.000 0.684 CB 1.448 20 residues pruned to eliminate duplicates Z: 20 25.423 2.037 0.666 0.678 1.000 0.895 CB 1.459 20 residues pruned to eliminate duplicates Z: 20 21.767 1.983 0.597 0.728 0.947 0.684 CB 1.356 20 residues pruned to eliminate duplicates Z: 40 31.225 2.031 0.479 0.745 0.923 0.769 CB 1.448 40 residues pruned to eliminate duplicates Z: 27 18.438 1.958 0.630 0.530 0.885 0.500 CB 1.243 27 residues pruned to eliminate duplicates Z: 39 34.555 2.036 0.613 0.732 0.974 0.737 CB 1.424 39 residues pruned to eliminate duplicates Z: 33 30.176 2.063 0.613 0.734 0.938 0.719 CB 1.385 33 residues pruned to eliminate duplicates Z: 17 28.966 2.015 0.749 0.862 1.000 0.938 CB 1.508 17 residues pruned to eliminate duplicates Z: 11 9.896 1.646 0.813 0.649 0.800 0.600 CB 1.141 11 residues pruned to eliminate duplicates Z: 14 9.483 1.540 0.590 0.565 0.923 0.385 CB 1.093 14 residues pruned to eliminate duplicates Z: 30 14.965 1.694 0.592 0.500 0.862 0.621 CB 1.196 36 residues pruned to eliminate duplicates Z: 7 18.347 1.775 1.152 0.841 1.000 0.667 CA 1.462 7 residues pruned to eliminate duplicates Z: 10 15.247 1.655 0.879 0.751 0.889 0.444 CA 1.470 10 residues pruned to eliminate duplicates Z: 9 16.519 1.840 0.871 0.804 0.875 0.625 CB 1.486 9 residues pruned to eliminate duplicates Z: 8 17.966 1.795 0.923 0.849 1.000 0.714 CA 1.459 9 residues pruned to eliminate duplicates Z: 14 11.007 1.771 0.316 0.674 0.846 0.615 CB 1.318 12 residues pruned to eliminate duplicates Z: 14 13.608 1.583 0.598 0.682 1.000 0.538 CA 1.262 14 residues pruned to eliminate duplicates Z: 12 14.935 1.833 0.467 0.632 1.000 0.636 CB 1.479 14 residues pruned to eliminate duplicates Z: 11 12.986 1.787 0.275 0.817 1.000 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 12 13.064 1.834 0.378 0.594 1.000 0.545 CB 1.426 12 residues pruned to eliminate duplicates Z: 18 11.089 1.814 0.487 0.596 0.882 0.706 CB 1.031 18 residues pruned to eliminate duplicates Z: 19 12.042 1.774 0.518 0.584 0.833 0.500 CB 1.167 19 residues pruned to eliminate duplicates Z: 12 12.092 1.755 0.520 0.545 0.909 0.545 CB 1.439 12 residues pruned to eliminate duplicates Z: 12 12.336 1.629 0.388 0.841 0.909 0.818 CB 1.350 12 residues pruned to eliminate duplicates Z: 23 15.824 1.779 0.677 0.620 0.864 0.500 CB 1.169 12 residues pruned to eliminate duplicates Z: 13 14.228 1.732 0.503 0.800 1.000 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 17 13.684 1.822 0.591 0.637 0.938 0.625 CB 1.108 17 residues pruned to eliminate duplicates Z: 16 12.289 1.610 0.621 0.627 0.867 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 21 15.063 1.808 0.482 0.577 0.850 0.450 CB 1.374 20 residues pruned to eliminate duplicates Z: 7 3.587 1.370 0.351 0.462 0.833 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 16 6.492 1.670 0.485 0.512 0.800 0.467 CB 0.835 16 residues pruned to eliminate duplicates Z: 12 4.730 1.559 0.591 0.361 0.818 0.818 CB 0.817 12 residues pruned to eliminate duplicates Z: 36 36.415 1.926 0.735 0.799 1.000 0.743 CB 1.418 36 residues pruned to eliminate duplicates Z: 41 34.015 1.923 0.881 0.750 0.975 0.725 CB 1.220 42 residues pruned to eliminate duplicates Z: 18 28.493 1.933 0.669 0.929 1.000 0.941 CB 1.499 18 residues pruned to eliminate duplicates Z: 41 33.382 1.910 0.724 0.764 1.000 0.800 CB 1.268 41 residues pruned to eliminate duplicates Z: 40 34.255 1.923 0.799 0.750 1.000 0.795 CB 1.269 40 residues pruned to eliminate duplicates Z: 41 32.407 1.915 0.769 0.768 0.975 0.825 CB 1.223 40 residues pruned to eliminate duplicates Z: 19 29.983 1.914 0.980 0.894 1.000 0.944 CB 1.338 19 residues pruned to eliminate duplicates Z: 42 32.623 1.911 0.839 0.749 0.951 0.732 CB 1.221 42 residues pruned to eliminate duplicates Z: 42 34.806 1.923 0.763 0.755 1.000 0.732 CB 1.277 42 residues pruned to eliminate duplicates Z: 19 31.741 1.924 0.971 0.907 1.000 0.889 CB 1.402 19 residues pruned to eliminate duplicates Z: 36 37.179 1.935 0.837 0.796 1.000 0.743 CB 1.365 36 residues pruned to eliminate duplicates Z: 40 37.066 1.921 0.931 0.791 1.000 0.769 CB 1.239 40 residues pruned to eliminate duplicates Z: 34 41.481 1.964 1.004 0.813 1.000 0.788 CB 1.397 34 residues pruned to eliminate duplicates Z: 42 33.189 1.887 0.906 0.735 0.951 0.683 CB 1.226 42 residues pruned to eliminate duplicates Z: 42 39.408 1.924 0.981 0.756 1.000 0.683 CB 1.285 42 residues pruned to eliminate duplicates Z: 16 22.713 1.901 0.592 0.893 0.933 0.867 CB 1.490 16 residues pruned to eliminate duplicates Z: 47 33.975 2.004 0.447 0.757 0.978 0.761 CB 1.404 45 residues pruned to eliminate duplicates Z: 14 26.926 2.007 0.719 0.901 1.000 0.923 CB 1.544 14 residues pruned to eliminate duplicates Z: 15 26.794 1.969 0.729 0.880 1.000 0.714 CB 1.524 15 residues pruned to eliminate duplicates Z: 15 21.802 1.934 0.660 0.869 1.000 0.857 CB 1.326 15 residues pruned to eliminate duplicates Z: 47 35.440 2.001 0.620 0.755 0.957 0.804 CB 1.343 47 residues pruned to eliminate duplicates Z: 17 24.595 1.894 0.749 0.865 1.000 0.875 CB 1.359 17 residues pruned to eliminate duplicates Z: 20 20.088 1.810 0.816 0.752 0.947 0.842 CB 1.182 20 residues pruned to eliminate duplicates Z: 14 26.955 2.002 0.722 0.933 1.000 1.000 CB 1.513 14 residues pruned to eliminate duplicates Z: 16 25.054 1.975 0.850 0.847 1.000 0.800 CB 1.314 16 residues pruned to eliminate duplicates Z: 47 38.418 1.990 0.670 0.753 0.978 0.739 CB 1.391 46 residues pruned to eliminate duplicates Z: 15 27.794 1.981 0.792 0.900 1.000 0.857 CB 1.495 15 residues pruned to eliminate duplicates Z: 45 40.136 2.043 0.697 0.771 1.000 0.773 CB 1.374 45 residues pruned to eliminate duplicates Z: 52 30.228 1.915 0.508 0.703 0.922 0.765 CB 1.322 52 residues pruned to eliminate duplicates Z: 8 8.678 1.662 0.802 0.685 1.000 0.571 CB 0.924 8 residues pruned to eliminate duplicates Z: 13 11.914 1.759 0.503 0.607 1.000 0.750 CB 1.175 15 residues pruned to eliminate duplicates Z: 10 9.747 1.510 0.687 0.879 1.000 0.556 CB 0.925 10 residues pruned to eliminate duplicates Z: 13 11.168 1.683 0.541 0.587 0.917 0.667 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 12.066 1.679 0.635 0.597 1.000 0.667 CB 1.157 13 residues pruned to eliminate duplicates Z: 7 3.662 1.527 0.170 0.369 0.833 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 8 8.176 1.717 0.568 0.467 0.857 0.714 CB 1.385 19 residues pruned to eliminate duplicates Z: 14 16.860 1.929 0.542 0.804 0.923 0.846 CB 1.306 14 residues pruned to eliminate duplicates Z: 11 11.490 1.805 0.456 0.630 0.900 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 13 20.007 1.842 0.576 0.816 1.000 0.833 CB 1.512 13 residues pruned to eliminate duplicates Z: 43 31.423 2.014 0.603 0.689 0.929 0.714 CB 1.359 43 residues pruned to eliminate duplicates Z: 15 14.477 1.870 0.638 0.715 0.929 0.571 CB 1.119 15 residues pruned to eliminate duplicates Z: 61 39.903 1.962 0.786 0.685 0.917 0.733 CB 1.354 61 residues pruned to eliminate duplicates Z: 17 17.769 1.847 0.819 0.636 0.938 0.750 CB 1.241 17 residues pruned to eliminate duplicates Z: 13 24.199 1.848 1.103 0.751 1.000 0.750 CB 1.437 13 residues pruned to eliminate duplicates Z: 14 17.306 1.909 0.648 0.785 0.923 0.692 CB 1.286 14 residues pruned to eliminate duplicates Z: 58 40.507 1.985 0.741 0.727 0.947 0.719 CB 1.335 58 residues pruned to eliminate duplicates Z: 14 20.579 1.854 0.972 0.824 0.923 0.538 CB 1.277 14 residues pruned to eliminate duplicates Z: 16 20.606 1.828 0.950 0.749 0.933 0.533 CB 1.281 16 residues pruned to eliminate duplicates Z: 16 18.826 1.847 0.784 0.715 1.000 0.600 CB 1.214 16 residues pruned to eliminate duplicates Z: 18 11.326 1.710 0.554 0.583 0.824 0.529 CB 1.159 18 residues pruned to eliminate duplicates Z: 9 14.811 1.947 0.922 0.731 0.750 0.625 CB 1.516 9 residues pruned to eliminate duplicates Z: 12 9.583 1.778 0.825 0.560 0.727 0.545 CB 1.155 12 residues pruned to eliminate duplicates Z: 11 9.071 1.779 0.643 0.563 0.700 0.100 CB 1.319 11 residues pruned to eliminate duplicates Z: 16 13.559 1.740 0.846 0.554 0.867 0.467 CB 1.193 11 residues pruned to eliminate duplicates Z: 9 9.466 1.771 0.596 0.600 0.750 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 17 13.158 1.835 0.737 0.510 0.750 0.500 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 20.789 1.866 0.807 0.898 0.917 0.917 CB 1.388 13 residues pruned to eliminate duplicates Z: 19 15.615 1.701 0.597 0.576 1.000 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 19 14.994 1.744 0.669 0.606 0.889 0.444 CB 1.235 19 residues pruned to eliminate duplicates Z: 17 16.106 1.774 0.585 0.615 1.000 0.750 CB 1.284 17 residues pruned to eliminate duplicates Z: 15 15.659 1.811 0.425 0.723 0.929 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 28 16.529 1.669 0.619 0.562 0.889 0.630 CB 1.247 43 residues pruned to eliminate duplicates Z: 14 19.770 1.799 0.665 0.869 0.923 0.615 CA 1.449 14 residues pruned to eliminate duplicates Z: 20 13.663 1.704 0.681 0.611 0.895 0.579 CB 1.100 20 residues pruned to eliminate duplicates Z: 15 18.693 1.794 0.582 0.707 1.000 0.786 CB 1.458 15 residues pruned to eliminate duplicates Z: 22 20.215 1.739 0.803 0.698 1.000 0.571 CB 1.174 19 residues pruned to eliminate duplicates Z: 12 25.386 1.945 0.762 0.895 1.000 0.727 CA 1.601 12 residues pruned to eliminate duplicates Z: 48 37.191 2.004 0.629 0.736 1.000 0.702 CB 1.345 48 residues pruned to eliminate duplicates Z: 31 29.843 2.038 0.554 0.756 0.967 0.800 CB 1.418 31 residues pruned to eliminate duplicates Z: 31 24.162 2.039 0.510 0.707 0.933 0.667 CB 1.272 31 residues pruned to eliminate duplicates Z: 29 28.705 1.992 0.768 0.653 1.000 0.571 CB 1.336 29 residues pruned to eliminate duplicates Z: 48 36.409 1.976 0.703 0.747 0.957 0.745 CB 1.322 48 residues pruned to eliminate duplicates Z: 45 33.960 1.959 0.654 0.687 0.955 0.659 CB 1.395 45 residues pruned to eliminate duplicates Z: 32 26.689 2.007 0.476 0.710 0.935 0.742 CB 1.428 32 residues pruned to eliminate duplicates Z: 61 40.210 1.974 0.623 0.706 0.967 0.750 CB 1.390 61 residues pruned to eliminate duplicates Z: 26 28.448 2.069 0.587 0.826 0.880 0.760 CB 1.485 26 residues pruned to eliminate duplicates Z: 47 39.794 1.997 0.821 0.761 0.957 0.652 CB 1.338 46 residues pruned to eliminate duplicates Z: 27 35.144 2.090 0.652 0.851 1.000 0.769 CB 1.478 27 residues pruned to eliminate duplicates Z: 46 40.404 2.010 0.881 0.778 0.956 0.622 CB 1.305 47 residues pruned to eliminate duplicates Z: 26 37.771 2.066 0.862 0.896 1.000 0.600 CB 1.407 26 residues pruned to eliminate duplicates Z: 52 36.065 1.940 0.764 0.694 0.961 0.706 CB 1.286 52 residues pruned to eliminate duplicates Z: 50 35.537 1.932 0.855 0.718 0.918 0.653 CB 1.266 50 residues pruned to eliminate duplicates Z: 48 36.426 1.976 0.748 0.736 0.936 0.574 CB 1.329 48 residues pruned to eliminate duplicates Z: 39 32.652 2.016 0.575 0.707 1.000 0.711 CB 1.382 39 residues pruned to eliminate duplicates Z: 37 29.028 1.936 0.730 0.646 0.944 0.639 CB 1.335 37 residues pruned to eliminate duplicates Z: 51 37.092 1.955 0.729 0.731 0.960 0.780 CB 1.313 51 residues pruned to eliminate duplicates Z: 49 28.070 1.881 0.525 0.644 0.958 0.708 CB 1.288 49 residues pruned to eliminate duplicates Z: 48 40.395 2.008 0.768 0.735 1.000 0.723 CB 1.344 48 residues pruned to eliminate duplicates Z: 36 30.052 2.008 0.674 0.695 0.943 0.714 CB 1.341 36 residues pruned to eliminate duplicates Z: 38 24.419 1.965 0.641 0.625 0.838 0.541 CB 1.322 38 residues pruned to eliminate duplicates Z: 30 31.885 2.044 0.658 0.757 0.966 0.586 CB 1.439 30 residues pruned to eliminate duplicates Z: 29 32.893 2.054 0.606 0.807 0.964 0.786 CB 1.496 29 residues pruned to eliminate duplicates Z: 23 22.242 2.021 0.573 0.684 0.955 0.682 CB 1.320 23 residues pruned to eliminate duplicates Z: 43 34.930 1.945 0.726 0.722 0.976 0.619 CB 1.346 43 residues pruned to eliminate duplicates Z: 37 28.758 1.935 0.665 0.653 0.917 0.611 CB 1.407 37 residues pruned to eliminate duplicates Z: 41 35.051 1.998 0.746 0.719 0.925 0.725 CB 1.409 41 residues pruned to eliminate duplicates Z: 43 35.468 1.967 0.855 0.705 0.905 0.643 CB 1.376 43 residues pruned to eliminate duplicates Z: 41 34.512 2.013 0.636 0.723 0.975 0.725 CB 1.390 41 residues pruned to eliminate duplicates Z: 24 24.392 1.963 0.634 0.804 0.913 0.565 CB 1.332 24 residues pruned to eliminate duplicates Z: 38 37.342 2.036 0.775 0.761 0.946 0.676 CB 1.424 38 residues pruned to eliminate duplicates Z: 20 22.419 2.044 0.684 0.752 0.895 0.737 CB 1.334 20 residues pruned to eliminate duplicates Z: 28 20.619 1.874 0.582 0.638 0.926 0.593 CB 1.270 28 residues pruned to eliminate duplicates Z: 46 28.652 1.954 0.706 0.658 0.867 0.622 CB 1.276 46 residues pruned to eliminate duplicates Z: 35 31.499 1.914 0.619 0.740 0.971 0.706 CB 1.448 35 residues pruned to eliminate duplicates Z: 42 35.082 2.009 0.686 0.741 0.951 0.756 CB 1.371 42 residues pruned to eliminate duplicates Z: 42 35.136 1.989 0.739 0.700 0.976 0.683 CB 1.355 42 residues pruned to eliminate duplicates Z: 41 33.096 2.012 0.838 0.707 0.925 0.700 CB 1.267 41 residues pruned to eliminate duplicates Z: 44 32.984 1.944 0.711 0.660 0.930 0.628 CB 1.401 44 residues pruned to eliminate duplicates Z: 19 26.298 2.025 0.677 0.777 0.944 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 43 32.572 1.977 0.758 0.693 0.929 0.738 CB 1.304 43 residues pruned to eliminate duplicates Z: 32 19.672 1.935 0.587 0.615 0.774 0.645 CB 1.334 32 residues pruned to eliminate duplicates Z: 6 4.934 1.506 0.569 0.624 0.800 0.400 O 1.038 6 residues pruned to eliminate duplicates Z: 45 35.634 1.975 0.733 0.754 0.955 0.795 CB 1.310 45 residues pruned to eliminate duplicates Z: 21 22.195 1.942 0.542 0.813 0.900 0.700 CB 1.403 21 residues pruned to eliminate duplicates Z: 38 29.209 1.936 0.714 0.622 0.919 0.649 CB 1.404 38 residues pruned to eliminate duplicates Z: 6 8.540 1.623 0.769 0.876 1.000 0.800 CB 0.967 6 residues pruned to eliminate duplicates Z: 26 24.593 1.882 0.736 0.815 0.920 0.600 CB 1.244 26 residues pruned to eliminate duplicates Z: 14 7.993 1.514 0.505 0.669 0.846 0.692 CB 0.984 14 residues pruned to eliminate duplicates Z: 7 5.269 1.297 0.615 0.593 1.000 0.333 CB 0.939 7 residues pruned to eliminate duplicates Z: 9 7.547 1.607 0.530 0.646 0.875 0.875 CB 1.082 9 residues pruned to eliminate duplicates Z: 20 9.151 1.533 0.535 0.493 0.895 0.474 CB 1.004 11 residues pruned to eliminate duplicates Z: 14 13.379 1.677 0.648 0.875 1.000 0.769 CB 0.976 14 residues pruned to eliminate duplicates Z: 22 11.408 1.645 0.497 0.571 0.857 0.476 CB 1.100 13 residues pruned to eliminate duplicates Z: 17 13.291 1.617 0.536 0.858 0.938 0.750 CB 1.050 26 residues pruned to eliminate duplicates Z: 15 13.545 1.691 0.708 0.836 0.929 0.643 CB 1.010 15 residues pruned to eliminate duplicates Z: 14 14.057 1.675 0.706 0.898 1.000 0.692 CB 0.976 14 residues pruned to eliminate duplicates Z: 17 12.470 1.592 0.566 0.855 1.000 0.875 CB 0.923 17 residues pruned to eliminate duplicates Z: 22 11.133 1.636 0.533 0.628 0.905 0.714 CB 0.949 22 residues pruned to eliminate duplicates Z: 14 15.866 1.715 0.797 0.893 1.000 1.000 CB 1.026 14 residues pruned to eliminate duplicates Z: 8 10.362 1.777 0.941 0.727 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 17 14.235 1.613 0.750 0.864 1.000 0.562 CB 0.925 17 residues pruned to eliminate duplicates Z: 10 10.075 1.687 0.783 0.558 1.000 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 8 8.190 1.667 0.410 0.506 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 12 4.602 1.529 0.580 0.350 0.727 0.455 CB 0.928 12 residues pruned to eliminate duplicates Z: 41 13.458 1.712 0.503 0.430 0.775 0.450 CB 1.148 41 residues pruned to eliminate duplicates Z: 28 18.209 1.795 0.630 0.675 0.852 0.556 CB 1.197 28 residues pruned to eliminate duplicates Z: 46 21.770 1.815 0.480 0.600 0.867 0.600 CB 1.267 46 residues pruned to eliminate duplicates Z: 18 12.345 1.764 0.545 0.633 0.824 0.588 CB 1.177 18 residues pruned to eliminate duplicates Z: 25 17.009 1.807 0.706 0.748 0.792 0.583 CB 1.141 25 residues pruned to eliminate duplicates Z: 22 13.216 1.794 0.514 0.581 0.810 0.476 CB 1.214 22 residues pruned to eliminate duplicates Z: 7 2.839 1.562 0.515 0.487 0.500 0.167 CB 0.993 7 residues pruned to eliminate duplicates Z: 14 9.399 1.655 0.432 0.710 0.923 0.615 CB 0.985 14 residues pruned to eliminate duplicates Z: 11 13.181 1.769 0.979 0.791 1.000 0.800 CB 0.922 11 residues pruned to eliminate duplicates Z: 38 17.703 1.785 0.486 0.620 0.865 0.486 CB 1.133 62 residues pruned to eliminate duplicates Z: 16 11.195 1.653 0.619 0.542 0.800 0.533 CB 1.295 16 residues pruned to eliminate duplicates Z: 21 16.523 1.814 0.908 0.611 0.800 0.300 CB 1.201 21 residues pruned to eliminate duplicates Z: 17 13.449 1.803 0.913 0.520 0.812 0.500 CB 1.176 17 residues pruned to eliminate duplicates Z: 22 16.127 1.825 0.697 0.602 0.905 0.524 CB 1.139 22 residues pruned to eliminate duplicates Z: 21 13.454 1.799 0.610 0.564 0.900 0.550 CB 1.084 21 residues pruned to eliminate duplicates Z: 21 16.234 1.821 0.748 0.592 0.900 0.600 CB 1.160 21 residues pruned to eliminate duplicates Z: 45 22.177 1.871 0.644 0.467 0.886 0.500 CB 1.268 45 residues pruned to eliminate duplicates Z: 13 13.617 1.882 0.849 0.494 0.917 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 32 23.527 1.949 0.734 0.466 0.935 0.710 CB 1.384 32 residues pruned to eliminate duplicates Z: 24 14.957 1.813 0.647 0.526 0.870 0.565 CB 1.170 24 residues pruned to eliminate duplicates Z: 21 13.150 1.763 0.777 0.528 0.900 0.550 CB 1.014 21 residues pruned to eliminate duplicates Z: 29 19.334 1.969 0.660 0.450 0.893 0.643 CB 1.318 29 residues pruned to eliminate duplicates Z: 31 17.795 1.926 0.756 0.457 0.833 0.600 CB 1.204 31 residues pruned to eliminate duplicates Z: 39 18.057 1.895 0.587 0.432 0.842 0.658 CB 1.242 39 residues pruned to eliminate duplicates Z: 33 16.969 1.935 0.589 0.399 0.844 0.469 CB 1.287 33 residues pruned to eliminate duplicates Z: 46 21.539 1.890 0.706 0.475 0.800 0.489 CB 1.277 46 residues pruned to eliminate duplicates Z: 48 23.715 1.912 0.796 0.461 0.851 0.532 CB 1.231 48 residues pruned to eliminate duplicates Z: 27 12.351 1.865 0.526 0.300 0.808 0.500 CB 1.317 27 residues pruned to eliminate duplicates Z: 53 22.124 1.892 0.609 0.393 0.885 0.519 CB 1.277 53 residues pruned to eliminate duplicates Z: 26 23.888 2.030 0.718 0.519 0.920 0.720 CB 1.462 26 residues pruned to eliminate duplicates Z: 32 18.668 1.944 0.586 0.462 0.903 0.645 CB 1.252 32 residues pruned to eliminate duplicates Z: 27 19.533 2.004 0.579 0.484 0.885 0.500 CB 1.392 27 residues pruned to eliminate duplicates Z: 34 20.723 1.942 0.562 0.426 0.939 0.606 CB 1.368 34 residues pruned to eliminate duplicates Z: 28 20.518 1.994 0.572 0.471 0.926 0.630 CB 1.401 28 residues pruned to eliminate duplicates Z: 35 20.657 1.943 0.660 0.452 0.882 0.559 CB 1.307 35 residues pruned to eliminate duplicates Z: 41 21.362 1.859 0.664 0.482 0.825 0.575 CB 1.348 41 residues pruned to eliminate duplicates Z: 23 17.040 1.885 0.765 0.518 0.818 0.455 CB 1.310 23 residues pruned to eliminate duplicates Z: 27 21.572 2.012 0.623 0.458 0.962 0.577 CB 1.407 27 residues pruned to eliminate duplicates Z: 27 18.505 2.000 0.581 0.463 0.846 0.654 CB 1.409 27 residues pruned to eliminate duplicates Z: 26 16.162 1.950 0.466 0.419 0.880 0.400 CB 1.399 26 residues pruned to eliminate duplicates Z: 25 16.638 2.011 0.657 0.472 0.792 0.583 CB 1.325 25 residues pruned to eliminate duplicates Z: 25 14.469 1.995 0.445 0.450 0.792 0.625 CB 1.363 25 residues pruned to eliminate duplicates Z: 62 25.632 1.885 0.583 0.501 0.836 0.541 CB 1.314 62 residues pruned to eliminate duplicates Z: 43 21.544 1.903 0.695 0.480 0.833 0.524 CB 1.263 43 residues pruned to eliminate duplicates Z: 11 10.586 1.701 0.853 0.457 0.900 0.400 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 8.013 1.605 0.858 0.458 0.818 0.455 CB 1.033 12 residues pruned to eliminate duplicates Z: 11 9.606 1.705 0.870 0.411 0.800 0.300 CB 1.307 11 residues pruned to eliminate duplicates Z: 11 5.704 1.695 0.847 0.247 0.700 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 35 20.133 1.908 0.728 0.466 0.853 0.441 CB 1.271 35 residues pruned to eliminate duplicates Z: 11 11.545 1.745 0.823 0.431 0.900 0.600 CA 1.370 11 residues pruned to eliminate duplicates Z: 9 14.567 1.925 0.530 0.850 1.000 0.750 CB 1.295 9 residues pruned to eliminate duplicates Z: 21 12.408 1.649 0.591 0.522 0.850 0.700 CB 1.218 21 residues pruned to eliminate duplicates Z: 12 10.372 1.827 0.296 0.700 1.000 0.636 CB 1.101 12 residues pruned to eliminate duplicates Z: 26 15.177 1.746 0.490 0.533 0.880 0.680 CB 1.284 25 residues pruned to eliminate duplicates Z: 10 15.300 1.811 0.482 0.852 1.000 1.000 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 10.122 1.823 0.350 0.627 0.900 0.700 CB 1.283 11 residues pruned to eliminate duplicates Z: 23 12.260 1.764 0.447 0.545 0.909 0.727 CB 1.079 23 residues pruned to eliminate duplicates Z: 17 14.079 1.881 0.370 0.557 0.938 0.625 CB 1.378 17 residues pruned to eliminate duplicates Z: 15 8.539 1.794 0.443 0.328 0.857 0.571 CB 1.242 15 residues pruned to eliminate duplicates Z: 15 6.214 1.804 0.458 0.280 0.714 0.357 CB 1.134 15 residues pruned to eliminate duplicates Z: 17 8.150 1.730 0.325 0.465 0.875 0.562 CB 1.053 25 residues pruned to eliminate duplicates Z: 6 3.804 1.609 0.417 0.299 1.000 0.200 N 0.934 6 residues pruned to eliminate duplicates Z: 13 10.365 1.923 0.606 0.463 0.917 0.667 CB 1.098 10 residues pruned to eliminate duplicates 7 1.849 1.482 -0.174 0.689 1.000 0.667 CB 0.519 ? Z: 11 14.355 1.619 0.548 0.861 1.000 0.900 CB 1.331 10 residues pruned to eliminate duplicates Z: 12 15.735 1.583 0.724 0.874 1.000 0.818 CA 1.265 12 residues pruned to eliminate duplicates Z: 11 13.315 1.596 0.462 0.867 1.000 0.900 O 1.321 11 residues pruned to eliminate duplicates Z: 10 15.861 1.756 0.599 0.820 1.000 0.333 CB 1.427 11 residues pruned to eliminate duplicates Z: 10 13.125 1.662 0.558 0.791 1.000 0.333 CB 1.309 10 residues pruned to eliminate duplicates Z: 10 11.692 1.704 0.538 0.701 0.889 0.667 CB 1.393 10 residues pruned to eliminate duplicates Z: 11 14.141 1.706 0.720 0.715 0.900 0.800 CB 1.393 11 residues pruned to eliminate duplicates Z: 12 12.617 1.597 0.643 0.641 0.909 0.545 N 1.398 12 residues pruned to eliminate duplicates Z: 15 11.566 1.533 0.773 0.641 0.857 0.571 CB 1.163 15 residues pruned to eliminate duplicates Z: 13 12.965 1.615 0.801 0.648 0.917 0.333 CB 1.223 14 residues pruned to eliminate duplicates Z: 11 16.095 1.656 0.707 0.848 1.000 0.700 CB 1.336 10 residues pruned to eliminate duplicates Z: 16 17.783 1.765 0.464 0.917 1.000 0.667 CB 1.254 17 residues pruned to eliminate duplicates Z: 16 15.677 1.785 0.290 0.892 1.000 0.667 CB 1.263 16 residues pruned to eliminate duplicates Z: 12 8.594 1.744 0.213 0.640 0.818 0.364 CB 1.312 12 residues pruned to eliminate duplicates Z: 9 8.238 1.966 0.230 0.724 0.625 0.250 CB 1.575 9 residues pruned to eliminate duplicates Z: 13 12.862 1.833 0.372 0.759 0.917 0.833 CB 1.279 13 residues pruned to eliminate duplicates Z: 15 13.010 1.842 0.623 0.689 0.786 0.429 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 7.599 1.851 0.061 0.757 0.900 0.500 CB 1.081 11 residues pruned to eliminate duplicates Z: 15 10.299 1.678 0.521 0.399 1.000 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 23 9.213 1.666 0.345 0.414 0.909 0.545 CB 1.055 23 residues pruned to eliminate duplicates Z: 25 12.624 1.741 0.301 0.504 0.958 0.667 CB 1.182 25 residues pruned to eliminate duplicates Z: 43 20.847 1.884 0.493 0.421 0.929 0.571 CB 1.337 43 residues pruned to eliminate duplicates Z: 6 2.586 1.429 0.937 0.290 0.800 0.600 CA 0.661 6 residues pruned to eliminate duplicates Z: 22 13.090 1.660 0.564 0.489 0.952 0.429 CB 1.168 22 residues pruned to eliminate duplicates Z: 14 8.711 1.614 0.709 0.502 0.846 0.615 CB 1.033 14 residues pruned to eliminate duplicates Z: 14 10.076 1.633 0.569 0.487 1.000 0.615 CB 1.105 14 residues pruned to eliminate duplicates Z: 23 18.047 1.947 0.626 0.392 0.909 0.636 CB 1.498 23 residues pruned to eliminate duplicates Z: 59 25.254 1.877 0.504 0.517 0.931 0.603 CB 1.240 58 residues pruned to eliminate duplicates Z: 6 12.974 2.021 0.893 0.484 1.000 0.400 CB 1.541 6 residues pruned to eliminate duplicates Z: 29 18.676 1.936 0.652 0.423 0.821 0.536 CB 1.456 29 residues pruned to eliminate duplicates Z: 39 23.190 1.941 0.579 0.422 0.947 0.632 CB 1.404 39 residues pruned to eliminate duplicates Z: 40 23.082 1.903 0.613 0.461 0.897 0.641 CB 1.396 40 residues pruned to eliminate duplicates Z: 39 21.817 1.932 0.550 0.440 0.921 0.553 CB 1.365 39 residues pruned to eliminate duplicates Z: 41 21.460 1.900 0.658 0.420 0.875 0.550 CB 1.338 41 residues pruned to eliminate duplicates Z: 14 13.913 2.100 0.646 0.516 0.769 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 39 22.166 1.925 0.637 0.450 0.921 0.500 CB 1.304 39 residues pruned to eliminate duplicates Z: 40 23.287 1.938 0.682 0.444 0.897 0.641 CB 1.350 40 residues pruned to eliminate duplicates Z: 57 24.999 1.866 0.671 0.514 0.875 0.464 CB 1.208 57 residues pruned to eliminate duplicates Z: 24 23.273 2.010 0.718 0.524 0.913 0.522 CB 1.504 24 residues pruned to eliminate duplicates Z: 8 8.159 1.527 0.500 0.622 1.000 0.571 O 1.200 8 residues pruned to eliminate duplicates Z: 40 21.898 1.897 0.603 0.418 0.923 0.487 CB 1.360 40 residues pruned to eliminate duplicates Z: 40 23.200 1.915 0.602 0.433 0.923 0.538 CB 1.407 40 residues pruned to eliminate duplicates Z: 40 21.581 1.920 0.644 0.428 0.897 0.487 CB 1.314 40 residues pruned to eliminate duplicates Z: 39 22.351 1.929 0.648 0.445 0.895 0.553 CB 1.349 39 residues pruned to eliminate duplicates Z: 28 16.337 1.976 0.494 0.430 0.778 0.556 CB 1.471 28 residues pruned to eliminate duplicates Z: 43 17.272 1.847 0.428 0.398 0.857 0.595 CB 1.313 43 residues pruned to eliminate duplicates Z: 11 6.326 1.816 0.564 0.289 0.800 0.500 CB 1.117 11 residues pruned to eliminate duplicates Z: 40 25.210 1.885 0.681 0.474 0.923 0.564 CB 1.417 40 residues pruned to eliminate duplicates Z: 47 20.866 1.850 0.576 0.446 0.870 0.565 CB 1.282 47 residues pruned to eliminate duplicates Z: 42 21.566 1.905 0.607 0.418 0.878 0.512 CB 1.365 42 residues pruned to eliminate duplicates Z: 17 18.626 1.908 0.726 0.716 0.875 0.688 CB 1.329 17 residues pruned to eliminate duplicates Z: 19 18.808 1.852 0.646 0.697 1.000 0.833 CB 1.216 19 residues pruned to eliminate duplicates Z: 25 19.417 1.861 0.687 0.678 0.958 0.750 CB 1.118 25 residues pruned to eliminate duplicates Z: 26 18.669 1.856 0.856 0.609 0.920 0.680 CB 1.063 26 residues pruned to eliminate duplicates Z: 19 20.431 1.908 0.694 0.704 0.944 0.778 CB 1.310 19 residues pruned to eliminate duplicates Z: 18 24.093 1.900 0.793 0.706 1.000 0.706 CB 1.422 18 residues pruned to eliminate duplicates Z: 34 22.931 1.807 0.792 0.645 0.909 0.636 CB 1.184 34 residues pruned to eliminate duplicates Z: 14 29.264 1.986 1.108 0.928 1.000 0.615 CB 1.358 14 residues pruned to eliminate duplicates Z: 17 16.060 1.837 0.989 0.588 0.938 0.375 CB 1.077 17 residues pruned to eliminate duplicates Z: 26 19.775 1.831 0.957 0.653 0.920 0.560 CB 1.041 26 residues pruned to eliminate duplicates Z: 27 19.459 1.822 0.861 0.617 0.923 0.615 CB 1.091 27 residues pruned to eliminate duplicates Z: 29 16.905 1.832 0.778 0.508 0.857 0.607 CB 1.136 29 residues pruned to eliminate duplicates Z: 26 20.806 1.867 0.792 0.667 0.960 0.720 CB 1.110 25 residues pruned to eliminate duplicates Z: 16 27.099 1.965 1.009 0.783 1.000 0.800 CB 1.381 16 residues pruned to eliminate duplicates Z: 22 16.652 1.853 0.487 0.654 0.952 0.762 CB 1.200 22 residues pruned to eliminate duplicates Z: 37 31.829 1.866 0.759 0.766 1.000 0.833 CB 1.277 37 residues pruned to eliminate duplicates Z: 33 28.772 1.917 0.659 0.733 0.969 0.812 CB 1.339 33 residues pruned to eliminate duplicates Z: 17 22.245 1.909 0.693 0.868 0.938 0.812 CB 1.342 17 residues pruned to eliminate duplicates Z: 38 31.764 1.844 0.781 0.757 1.000 0.784 CB 1.265 38 residues pruned to eliminate duplicates Z: 23 23.812 1.887 0.818 0.680 0.955 0.682 CB 1.314 23 residues pruned to eliminate duplicates Z: 18 25.301 1.952 0.689 0.828 1.000 0.882 CB 1.402 18 residues pruned to eliminate duplicates Z: 19 21.070 1.927 0.668 0.784 0.944 0.722 CB 1.274 19 residues pruned to eliminate duplicates Z: 18 24.160 1.938 0.816 0.799 1.000 0.824 CB 1.283 18 residues pruned to eliminate duplicates Z: 17 24.954 1.915 0.728 0.909 1.000 0.812 CB 1.339 17 residues pruned to eliminate duplicates Z: 24 21.479 1.877 0.721 0.662 1.000 0.739 CB 1.193 24 residues pruned to eliminate duplicates Z: 20 22.245 1.906 0.603 0.758 1.000 0.684 CB 1.328 20 residues pruned to eliminate duplicates Z: 35 32.538 1.909 0.826 0.804 0.941 0.676 CB 1.304 35 residues pruned to eliminate duplicates Z: 33 25.947 1.873 0.742 0.751 0.938 0.719 CB 1.199 33 residues pruned to eliminate duplicates Z: 17 10.908 1.619 0.432 0.566 0.938 0.688 CB 1.177 17 residues pruned to eliminate duplicates Z: 7 8.135 1.730 0.421 0.564 1.000 0.500 O 1.270 7 residues pruned to eliminate duplicates Z: 8 7.419 1.731 0.444 0.594 0.857 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 17 8.894 1.588 0.434 0.474 0.875 0.562 CB 1.146 17 residues pruned to eliminate duplicates Z: 7 6.055 1.746 0.368 0.513 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 8 6.999 1.715 0.557 0.479 0.857 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 9 3.949 1.618 0.194 0.361 1.000 0.625 CB 0.839 9 residues pruned to eliminate duplicates Z: 16 8.814 1.643 0.409 0.537 1.000 0.667 CB 0.949 16 residues pruned to eliminate duplicates Z: 10 6.644 1.512 0.196 0.631 1.000 1.000 CB 1.083 10 residues pruned to eliminate duplicates Z: 18 11.016 1.622 0.407 0.578 1.000 0.588 CB 1.086 18 residues pruned to eliminate duplicates Z: 7 4.284 1.415 0.253 0.848 0.833 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 17 8.018 1.625 0.330 0.529 0.812 0.625 CB 1.109 17 residues pruned to eliminate duplicates Z: 17 9.333 1.659 0.386 0.561 0.812 0.688 CB 1.177 17 residues pruned to eliminate duplicates Z: 6 2.806 1.401 0.380 0.521 0.800 0.200 CB 0.794 6 residues pruned to eliminate duplicates Z: 17 10.298 1.644 0.490 0.562 0.875 0.562 CB 1.131 17 residues pruned to eliminate duplicates 459 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 6 E: 29 F: 14 G: 65 H: 18 I: 109 J: 32 K: 13 L: 11 M: 53 N: 34 O: 36 P: 18 CC for partial structure against native data = 43.05 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.502, Connect. = 0.722 for dens.mod. cycle 1 = 0.299, Contrast = 0.575, Connect. = 0.746 for dens.mod. cycle 2 = 0.299, Contrast = 0.675, Connect. = 0.770 for dens.mod. cycle 3 = 0.299, Contrast = 0.686, Connect. = 0.772 for dens.mod. cycle 4 = 0.299, Contrast = 0.694, Connect. = 0.772 for dens.mod. cycle 5 = 0.299, Contrast = 0.698, Connect. = 0.773 for dens.mod. cycle 6 = 0.299, Contrast = 0.700, Connect. = 0.774 for dens.mod. cycle 7 = 0.299, Contrast = 0.701, Connect. = 0.775 for dens.mod. cycle 8 = 0.299, Contrast = 0.700, Connect. = 0.776 for dens.mod. cycle 9 = 0.299, Contrast = 0.700, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1746 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 457 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.693 1.894 0.745 0.937 1.000 0.938 CB 1.300 B: 28 23.061 1.884 0.577 0.819 0.963 0.741 CB 1.176 C: 17 26.631 1.906 0.833 0.907 1.000 0.750 CB 1.355 D: 15 32.260 2.087 0.834 0.939 1.000 0.643 CB 1.566 17 residues pruned to eliminate duplicates E: 15 25.645 1.909 0.945 0.854 1.000 0.714 CB 1.363 F: 16 21.086 1.871 0.641 0.911 1.000 0.800 CB 1.257 16 residues pruned to eliminate duplicates G: 27 36.378 2.082 0.791 0.869 0.962 0.769 CB 1.454 H: 13 16.864 1.806 0.747 0.895 0.917 0.667 CB 1.206 I: 13 26.300 2.056 0.952 0.918 0.917 0.750 CB 1.455 13 residues pruned to eliminate duplicates J: 26 23.258 1.830 0.516 0.890 1.000 0.840 CB 1.206 27 residues pruned to eliminate duplicates K: 16 26.431 1.828 0.921 0.891 1.000 0.600 CB 1.397 16 residues pruned to eliminate duplicates L: 12 20.199 1.794 0.836 0.892 1.000 0.727 CB 1.329 12 residues pruned to eliminate duplicates M: 17 18.661 1.855 0.334 0.857 0.938 0.812 CB 1.483 17 residues pruned to eliminate duplicates N: 16 21.613 1.979 0.760 0.884 1.000 0.667 CB 1.158 O: 18 24.249 1.819 0.500 0.866 1.000 0.941 CB 1.577 17 residues pruned to eliminate duplicates P: 15 26.505 2.076 0.435 0.918 1.000 0.786 CB 1.677 15 residues pruned to eliminate duplicates Q: 19 25.269 1.874 0.731 0.871 1.000 0.778 CB 1.340 R: 28 30.627 2.047 0.423 0.870 1.000 0.889 CB 1.478 28 residues pruned to eliminate duplicates S: 26 23.388 2.029 0.130 0.886 1.000 0.840 CB 1.473 26 residues pruned to eliminate duplicates T: 13 19.634 1.955 0.681 0.927 1.000 1.000 CB 1.209 13 residues pruned to eliminate duplicates U: 28 34.578 2.065 0.624 0.867 1.000 0.778 CB 1.451 28 residues pruned to eliminate duplicates V: 22 21.022 1.939 0.325 0.887 1.000 0.857 CB 1.287 22 residues pruned to eliminate duplicates W: 25 24.551 1.909 0.595 0.862 0.917 0.833 CB 1.318 26 residues pruned to eliminate duplicates X: 59 29.683 1.930 0.514 0.555 0.966 0.655 CB 1.309 Y: 16 29.297 1.911 0.859 0.914 1.000 0.733 CB 1.506 15 residues pruned to eliminate duplicates Z: 18 21.757 1.899 0.427 0.939 1.000 1.000 CB 1.353 18 residues pruned to eliminate duplicates Z: 26 24.573 2.071 0.289 0.856 1.000 0.680 CB 1.358 26 residues pruned to eliminate duplicates Z: 53 26.021 1.926 0.431 0.523 0.904 0.615 CB 1.416 53 residues pruned to eliminate duplicates Z: 25 22.735 1.913 0.500 0.860 0.958 0.708 CB 1.240 25 residues pruned to eliminate duplicates Z: 17 19.839 1.784 0.493 0.872 1.000 0.688 CB 1.357 17 residues pruned to eliminate duplicates Z: 10 10.739 1.768 0.387 0.927 0.889 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 13 5.508 1.790 0.686 0.343 0.667 0.583 CB 0.938 Z: 26 29.504 2.056 0.491 0.863 1.000 0.800 CB 1.413 26 residues pruned to eliminate duplicates Z: 27 34.096 2.096 0.646 0.866 0.962 0.731 CB 1.475 27 residues pruned to eliminate duplicates Z: 23 26.458 2.070 0.291 0.897 1.000 0.955 CB 1.511 23 residues pruned to eliminate duplicates Z: 27 33.684 2.074 0.750 0.864 0.962 0.692 CB 1.387 27 residues pruned to eliminate duplicates Z: 17 23.374 1.897 0.784 0.896 1.000 0.625 CB 1.237 16 residues pruned to eliminate duplicates Z: 26 37.525 2.112 0.715 0.902 1.000 0.880 CB 1.477 26 residues pruned to eliminate duplicates Z: 14 18.245 1.928 0.620 0.915 0.923 0.846 CB 1.240 14 residues pruned to eliminate duplicates Z: 11 8.883 1.703 0.276 0.825 0.900 0.800 CB 1.084 Z: 26 15.655 1.804 0.526 0.565 0.880 0.680 CB 1.213 Z: 16 18.470 1.833 0.481 0.845 0.933 0.733 CB 1.400 16 residues pruned to eliminate duplicates Z: 15 27.043 1.927 0.721 0.919 1.000 0.929 CB 1.536 15 residues pruned to eliminate duplicates Z: 28 27.464 2.002 0.332 0.853 0.963 0.815 CB 1.521 28 residues pruned to eliminate duplicates Z: 11 11.605 1.866 0.736 0.527 0.900 0.700 CB 1.225 Z: 17 26.003 1.780 0.952 0.908 1.000 1.000 CB 1.329 Z: 8 12.236 2.058 0.260 0.874 1.000 0.857 CB 1.298 8 residues pruned to eliminate duplicates Z: 28 28.844 2.033 0.595 0.857 0.926 0.630 CB 1.362 28 residues pruned to eliminate duplicates Z: 18 29.216 1.867 0.873 0.931 1.000 0.882 CB 1.416 17 residues pruned to eliminate duplicates Z: 27 31.864 2.060 0.829 0.842 0.923 0.423 CB 1.338 27 residues pruned to eliminate duplicates Z: 17 25.117 1.870 0.859 0.907 0.938 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 9 14.718 1.756 0.559 0.907 1.000 0.875 CB 1.352 Z: 14 15.899 1.791 0.702 0.849 0.923 0.769 CB 1.162 Z: 25 15.152 1.783 0.809 0.587 0.833 0.708 CB 1.058 26 residues pruned to eliminate duplicates Z: 15 17.926 1.831 0.547 0.876 0.929 0.786 CB 1.323 15 residues pruned to eliminate duplicates Z: 22 18.329 1.746 0.661 0.823 0.905 0.810 CB 1.152 22 residues pruned to eliminate duplicates Z: 57 24.619 1.919 0.466 0.499 0.946 0.518 CB 1.237 57 residues pruned to eliminate duplicates Z: 14 24.337 1.844 0.668 0.929 1.000 1.000 CA 1.535 15 residues pruned to eliminate duplicates Z: 16 23.937 1.799 0.927 0.891 1.000 0.800 CB 1.282 16 residues pruned to eliminate duplicates Z: 9 15.414 1.902 0.751 0.908 1.000 1.000 CB 1.162 9 residues pruned to eliminate duplicates Z: 37 21.748 1.955 0.549 0.462 0.944 0.556 CB 1.318 38 residues pruned to eliminate duplicates Z: 18 28.998 1.922 0.939 0.922 1.000 0.882 CB 1.327 19 residues pruned to eliminate duplicates Z: 23 13.527 1.866 0.450 0.516 0.818 0.545 CB 1.282 18 residues pruned to eliminate duplicates Z: 16 26.486 1.921 0.856 0.928 0.933 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 15 32.214 1.952 1.058 0.891 1.000 0.714 CB 1.541 15 residues pruned to eliminate duplicates Z: 12 19.471 1.809 0.915 0.711 1.000 0.727 CB 1.399 12 residues pruned to eliminate duplicates Z: 32 16.006 1.796 0.621 0.478 0.871 0.548 CB 1.159 11 residues pruned to eliminate duplicates Z: 9 12.235 1.940 0.322 0.901 0.875 0.625 CB 1.376 9 residues pruned to eliminate duplicates Z: 28 34.084 2.065 0.686 0.855 0.926 0.741 CB 1.502 27 residues pruned to eliminate duplicates Z: 18 28.340 1.931 0.811 0.923 1.000 1.000 CB 1.382 18 residues pruned to eliminate duplicates Z: 12 14.917 1.744 0.797 0.854 1.000 0.818 CB 1.060 12 residues pruned to eliminate duplicates Z: 17 25.226 1.891 0.997 0.897 1.000 0.750 CB 1.196 17 residues pruned to eliminate duplicates Z: 7 9.979 2.081 0.859 0.688 0.833 0.667 CB 1.063 6 residues pruned to eliminate duplicates Z: 18 25.225 1.821 0.717 0.908 1.000 0.882 CB 1.389 18 residues pruned to eliminate duplicates Z: 10 14.140 1.902 0.568 0.758 0.889 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 27 34.910 2.109 0.750 0.869 0.962 0.692 CB 1.409 27 residues pruned to eliminate duplicates Z: 16 24.606 1.842 0.955 0.919 1.000 0.933 CB 1.243 16 residues pruned to eliminate duplicates Z: 17 24.419 1.812 0.671 0.941 1.000 0.938 CA 1.399 16 residues pruned to eliminate duplicates Z: 12 20.546 1.797 1.060 0.880 1.000 0.818 CB 1.213 13 residues pruned to eliminate duplicates Z: 17 21.442 1.910 0.718 0.901 1.000 0.812 CB 1.166 17 residues pruned to eliminate duplicates Z: 24 22.273 1.907 0.513 0.849 0.957 0.739 CB 1.247 24 residues pruned to eliminate duplicates Z: 35 13.803 1.839 0.477 0.395 0.765 0.529 CB 1.274 22 residues pruned to eliminate duplicates Z: 19 26.801 1.884 0.706 0.909 1.000 0.778 CB 1.395 19 residues pruned to eliminate duplicates Z: 12 15.165 1.761 0.529 0.858 1.000 0.909 CB 1.251 12 residues pruned to eliminate duplicates Z: 14 11.049 1.802 0.380 0.789 0.846 0.692 CB 1.130 14 residues pruned to eliminate duplicates Z: 12 12.494 1.744 0.847 0.540 0.909 0.727 CB 1.237 12 residues pruned to eliminate duplicates Z: 16 17.362 1.954 0.102 0.874 1.000 0.800 CB 1.515 16 residues pruned to eliminate duplicates Z: 8 6.032 1.768 0.521 0.529 0.714 0.714 CB 1.153 Z: 8 9.278 1.745 0.501 0.621 1.000 0.571 CB 1.194 Z: 25 18.932 1.838 0.746 0.584 0.875 0.625 CB 1.270 25 residues pruned to eliminate duplicates Z: 12 19.367 1.840 0.629 0.912 1.000 1.000 CB 1.379 12 residues pruned to eliminate duplicates Z: 18 27.141 1.881 1.043 0.898 0.941 0.529 CB 1.302 18 residues pruned to eliminate duplicates Z: 19 20.590 1.797 0.477 0.861 1.000 0.778 CB 1.344 18 residues pruned to eliminate duplicates Z: 16 14.413 1.836 0.212 0.888 0.933 0.733 CB 1.291 16 residues pruned to eliminate duplicates Z: 15 20.813 1.886 1.025 0.835 0.857 0.643 CB 1.272 15 residues pruned to eliminate duplicates Z: 12 9.468 1.767 0.412 0.767 0.818 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 26 31.043 2.088 0.495 0.870 1.000 0.800 CB 1.452 26 residues pruned to eliminate duplicates Z: 18 25.125 1.848 0.565 0.917 1.000 1.000 CB 1.487 18 residues pruned to eliminate duplicates Z: 16 22.157 1.998 0.651 0.925 1.000 0.933 CB 1.217 16 residues pruned to eliminate duplicates Z: 18 17.084 1.662 0.705 0.849 1.000 0.471 CB 1.084 18 residues pruned to eliminate duplicates Z: 22 13.073 1.941 0.483 0.425 0.762 0.571 CB 1.407 22 residues pruned to eliminate duplicates Z: 20 26.219 2.004 0.872 0.829 0.947 0.579 CB 1.273 17 residues pruned to eliminate duplicates Z: 6 4.789 1.691 0.883 0.882 1.000 0.800 CB 0.487 Z: 14 8.792 1.902 0.329 0.447 0.846 0.538 CB 1.204 15 residues pruned to eliminate duplicates Z: 23 8.053 1.617 0.466 0.344 0.818 0.455 CB 1.049 Z: 6 2.367 1.530 0.300 0.302 0.600 0.600 CB 1.107 Z: 14 27.849 2.026 0.872 0.894 1.000 0.846 CB 1.461 14 residues pruned to eliminate duplicates Z: 15 20.307 1.858 0.892 0.832 0.929 0.500 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 14.596 1.637 1.034 0.844 0.889 0.889 CB 1.222 Z: 9 15.138 1.837 0.975 0.846 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 18 15.287 1.743 0.573 0.835 0.941 0.824 CB 1.076 18 residues pruned to eliminate duplicates Z: 16 12.017 1.678 0.261 0.849 0.933 0.600 CB 1.165 Z: 13 18.028 2.106 0.428 0.826 0.833 0.750 CB 1.565 13 residues pruned to eliminate duplicates Z: 7 8.438 1.620 0.846 0.877 1.000 0.667 CB 0.837 Z: 17 16.125 1.722 0.471 0.843 1.000 0.875 CB 1.184 22 residues pruned to eliminate duplicates Z: 15 23.741 1.977 0.742 0.916 1.000 1.000 CB 1.302 15 residues pruned to eliminate duplicates Z: 16 11.769 1.794 0.355 0.758 0.867 0.667 CB 1.147 17 residues pruned to eliminate duplicates Z: 13 10.791 1.955 0.483 0.475 0.917 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 11 4.627 1.560 0.582 0.367 0.800 0.600 CB 0.855 Z: 14 16.289 1.696 0.813 0.866 0.923 0.769 CB 1.165 14 residues pruned to eliminate duplicates Z: 15 13.940 1.828 0.576 0.433 1.000 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 27 31.149 2.073 0.588 0.873 0.962 0.731 CB 1.406 28 residues pruned to eliminate duplicates Z: 21 14.607 1.968 0.473 0.481 0.750 0.550 CB 1.532 24 residues pruned to eliminate duplicates Z: 18 13.429 1.697 0.606 0.848 1.000 0.765 CB 0.886 18 residues pruned to eliminate duplicates Z: 11 11.682 1.798 0.191 0.865 0.900 0.900 CB 1.405 11 residues pruned to eliminate duplicates Z: 16 20.275 1.845 0.641 0.862 0.933 0.867 CB 1.361 16 residues pruned to eliminate duplicates Z: 16 26.341 1.840 0.823 0.908 1.000 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 20 21.502 1.800 0.511 0.890 1.000 0.789 CB 1.305 20 residues pruned to eliminate duplicates Z: 27 28.656 2.058 0.601 0.838 0.962 0.654 CB 1.325 27 residues pruned to eliminate duplicates Z: 6 2.185 1.269 0.520 0.369 0.600 0.600 CB 0.972 6 residues pruned to eliminate duplicates Z: 11 16.668 1.819 0.920 0.802 0.800 0.700 CA 1.449 11 residues pruned to eliminate duplicates Z: 10 8.838 1.833 0.821 0.419 0.778 0.556 CB 1.235 Z: 27 27.150 1.966 0.387 0.861 1.000 0.846 CB 1.435 27 residues pruned to eliminate duplicates Z: 7 5.447 1.694 0.452 0.510 0.833 0.667 CB 1.074 17 residues pruned to eliminate duplicates Z: 19 17.080 1.701 0.667 0.839 1.000 0.611 CB 1.061 18 residues pruned to eliminate duplicates Z: 38 14.391 1.844 0.318 0.368 0.892 0.541 CB 1.258 38 residues pruned to eliminate duplicates Z: 16 19.089 1.718 0.650 0.906 0.933 0.800 CB 1.325 16 residues pruned to eliminate duplicates Z: 13 16.175 1.980 0.544 0.805 0.833 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 18 16.294 1.757 0.348 0.879 1.000 0.706 CB 1.210 18 residues pruned to eliminate duplicates Z: 32 17.505 1.843 0.503 0.610 0.935 0.645 CB 1.093 32 residues pruned to eliminate duplicates 7 1.989 1.448 -0.140 0.304 0.833 0.500 CB 0.972 ? Z: 10 11.539 1.734 0.950 0.400 1.000 0.333 CB 1.265 Z: 7 5.090 1.693 0.423 0.527 0.667 0.500 CA 1.260 5 residues pruned to eliminate duplicates Z: 16 11.848 1.662 0.291 0.827 0.933 0.600 CB 1.150 17 residues pruned to eliminate duplicates Z: 14 10.716 1.753 0.273 0.729 0.846 0.615 CB 1.282 14 residues pruned to eliminate duplicates Z: 16 13.700 1.756 0.687 0.630 0.933 0.600 CB 1.132 16 residues pruned to eliminate duplicates Z: 7 2.888 1.694 -0.386 0.510 1.000 0.667 CB 1.122 Z: 10 5.801 1.517 0.694 0.419 0.667 0.333 CB 1.229 Z: 28 11.772 1.655 0.625 0.482 0.852 0.481 CB 1.007 28 residues pruned to eliminate duplicates Z: 10 4.316 1.598 0.352 0.440 0.778 0.667 CB 0.911 10 residues pruned to eliminate duplicates Z: 9 16.090 1.755 0.780 0.907 1.000 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 20 28.176 1.966 0.794 0.862 1.000 0.737 CB 1.346 22 residues pruned to eliminate duplicates Z: 16 13.886 1.772 0.360 0.786 1.000 0.733 CB 1.157 16 residues pruned to eliminate duplicates Z: 21 16.039 1.690 0.721 0.745 0.950 0.600 CB 1.042 21 residues pruned to eliminate duplicates Z: 11 6.375 1.671 0.470 0.636 0.900 0.600 CB 0.803 Z: 17 5.935 1.595 0.290 0.326 0.750 0.500 CB 1.164 8 residues pruned to eliminate duplicates Z: 14 14.983 1.745 0.461 0.876 0.923 0.769 CB 1.283 14 residues pruned to eliminate duplicates Z: 17 13.831 1.677 0.553 0.851 0.875 0.625 CB 1.123 15 residues pruned to eliminate duplicates Z: 11 16.255 1.756 0.660 0.832 1.000 0.800 CA 1.324 11 residues pruned to eliminate duplicates Z: 9 17.908 1.842 1.103 0.864 0.875 0.875 CB 1.370 9 residues pruned to eliminate duplicates Z: 16 21.691 2.002 0.648 0.909 1.000 0.933 CB 1.204 16 residues pruned to eliminate duplicates Z: 8 13.271 1.980 0.365 0.900 1.000 1.000 CB 1.325 8 residues pruned to eliminate duplicates Z: 16 20.480 1.854 0.412 0.895 1.000 1.000 CA 1.448 16 residues pruned to eliminate duplicates Z: 12 4.192 1.643 0.278 0.236 0.727 0.364 CB 1.124 12 residues pruned to eliminate duplicates Z: 15 17.182 1.920 0.453 0.901 1.000 0.929 CB 1.175 15 residues pruned to eliminate duplicates Z: 24 21.300 1.859 0.634 0.807 0.957 0.783 CB 1.169 24 residues pruned to eliminate duplicates Z: 17 15.289 1.841 0.645 0.863 0.875 0.625 CB 1.059 17 residues pruned to eliminate duplicates Z: 57 26.795 1.914 0.526 0.573 0.857 0.643 CB 1.334 61 residues pruned to eliminate duplicates Z: 26 19.697 2.042 0.408 0.508 0.920 0.480 CB 1.477 26 residues pruned to eliminate duplicates Z: 10 14.152 1.878 0.584 0.861 0.889 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 17 18.446 1.895 0.535 0.873 1.000 0.938 CB 1.154 17 residues pruned to eliminate duplicates Z: 32 15.384 1.759 0.605 0.547 0.839 0.484 CB 1.115 32 residues pruned to eliminate duplicates Z: 16 18.867 1.816 0.859 0.883 0.933 0.867 CB 1.118 16 residues pruned to eliminate duplicates Z: 9 8.384 1.622 0.410 0.857 1.000 0.375 CB 0.955 9 residues pruned to eliminate duplicates Z: 17 16.813 1.812 0.306 0.805 0.938 0.688 CB 1.451 17 residues pruned to eliminate duplicates Z: 58 24.636 1.911 0.508 0.542 0.895 0.509 CB 1.214 58 residues pruned to eliminate duplicates Z: 10 7.876 1.512 0.431 0.812 0.778 0.778 CB 1.190 9 residues pruned to eliminate duplicates Z: 22 14.085 1.743 0.773 0.540 0.905 0.429 CB 1.057 22 residues pruned to eliminate duplicates Z: 11 8.303 1.637 0.144 0.805 1.000 0.700 CB 1.074 15 residues pruned to eliminate duplicates Z: 16 25.009 1.917 1.072 0.890 1.000 0.733 CB 1.169 16 residues pruned to eliminate duplicates Z: 7 8.157 1.578 0.700 0.579 1.000 0.667 CB 1.151 Z: 26 32.136 2.070 0.758 0.889 0.960 0.800 CB 1.325 26 residues pruned to eliminate duplicates Z: 7 3.682 1.550 0.119 0.452 0.833 0.500 N 1.093 Z: 15 16.304 1.743 0.638 0.872 0.929 0.786 CB 1.198 15 residues pruned to eliminate duplicates Z: 10 5.912 1.962 1.075 0.781 1.000 0.667 CB 0.378 Z: 29 13.938 1.745 0.762 0.467 0.893 0.464 CB 0.993 39 residues pruned to eliminate duplicates Z: 13 15.665 1.859 0.706 0.870 0.917 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 12 12.566 1.750 0.855 0.417 0.909 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 12 20.133 1.890 0.679 0.915 1.000 1.000 CB 1.352 12 residues pruned to eliminate duplicates Z: 16 16.801 1.812 0.633 0.771 0.867 0.667 CB 1.331 16 residues pruned to eliminate duplicates Z: 27 25.468 1.963 0.607 0.876 0.962 0.692 CB 1.197 27 residues pruned to eliminate duplicates Z: 16 17.784 1.895 0.551 0.899 1.000 0.933 CB 1.117 16 residues pruned to eliminate duplicates Z: 9 5.150 1.639 0.449 0.512 0.875 0.875 CB 0.866 8 residues pruned to eliminate duplicates Z: 19 15.548 1.651 0.431 0.869 0.944 0.556 CB 1.199 19 residues pruned to eliminate duplicates Z: 8 14.273 1.760 1.081 0.759 1.000 0.857 CB 1.170 9 residues pruned to eliminate duplicates Z: 6 4.079 1.658 0.254 0.360 0.800 0.400 CB 1.274 Z: 19 16.577 1.656 0.394 0.879 1.000 0.722 CB 1.227 19 residues pruned to eliminate duplicates Z: 10 8.472 1.584 0.402 0.845 1.000 0.889 CB 0.945 Z: 38 20.858 1.921 0.527 0.462 0.919 0.514 CB 1.322 38 residues pruned to eliminate duplicates Z: 9 17.697 1.903 0.819 0.889 1.000 0.875 CB 1.302 9 residues pruned to eliminate duplicates Z: 17 24.802 1.887 0.705 0.904 1.000 0.875 CB 1.373 17 residues pruned to eliminate duplicates Z: 9 5.829 1.569 0.510 0.748 0.625 0.500 N 1.116 9 residues pruned to eliminate duplicates Z: 15 8.825 1.765 0.649 0.478 0.929 0.571 CB 0.892 15 residues pruned to eliminate duplicates Z: 16 23.016 1.956 0.849 0.910 1.000 0.800 CB 1.166 16 residues pruned to eliminate duplicates Z: 25 15.788 1.940 0.381 0.520 0.917 0.667 CB 1.287 25 residues pruned to eliminate duplicates Z: 7 15.578 1.937 1.024 0.877 1.000 0.667 N 1.178 8 residues pruned to eliminate duplicates Z: 16 19.656 1.873 0.428 0.910 0.933 0.800 CB 1.442 16 residues pruned to eliminate duplicates Z: 16 19.464 1.910 0.675 0.909 1.000 0.800 CB 1.115 16 residues pruned to eliminate duplicates Z: 8 8.164 1.443 0.613 0.741 1.000 0.857 N 1.068 8 residues pruned to eliminate duplicates Z: 16 18.520 1.923 0.556 0.920 1.000 1.000 CB 1.126 16 residues pruned to eliminate duplicates Z: 8 11.668 1.918 0.309 0.898 1.000 1.000 CB 1.256 8 residues pruned to eliminate duplicates Z: 10 16.085 1.658 1.198 0.893 0.889 0.778 CB 1.188 11 residues pruned to eliminate duplicates Z: 8 7.418 1.533 0.711 0.857 0.857 0.857 CB 0.919 8 residues pruned to eliminate duplicates Z: 13 14.717 1.591 0.919 0.871 0.917 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 10 13.267 1.748 0.524 0.923 1.000 1.000 CB 1.166 10 residues pruned to eliminate duplicates Z: 26 19.318 2.016 0.541 0.485 0.960 0.640 CB 1.316 26 residues pruned to eliminate duplicates Z: 7 5.198 1.563 0.261 0.729 0.833 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 32 18.331 1.860 0.470 0.593 0.935 0.613 CB 1.178 32 residues pruned to eliminate duplicates Z: 7 7.933 1.602 0.643 0.703 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 16 20.998 1.849 0.452 0.890 1.000 0.867 CB 1.453 16 residues pruned to eliminate duplicates Z: 54 23.182 1.899 0.399 0.534 0.906 0.547 CB 1.281 54 residues pruned to eliminate duplicates Z: 8 4.299 1.241 0.452 0.700 1.000 0.714 N 0.751 Z: 9 4.517 1.880 0.449 0.716 1.000 0.750 CB 0.482 8 residues pruned to eliminate duplicates Z: 12 5.477 1.503 0.412 0.723 0.818 0.545 CB 0.778 12 residues pruned to eliminate duplicates Z: 15 23.638 1.930 0.562 0.922 1.000 0.929 CB 1.474 15 residues pruned to eliminate duplicates Z: 14 21.475 1.942 0.725 0.933 1.000 0.923 CB 1.241 14 residues pruned to eliminate duplicates Z: 8 4.684 1.597 0.693 0.408 0.571 0.143 CB 1.262 8 residues pruned to eliminate duplicates Z: 13 3.882 1.556 0.415 0.204 0.833 0.500 CB 0.868 Z: 25 22.596 1.902 0.692 0.673 0.958 0.625 CB 1.274 25 residues pruned to eliminate duplicates Z: 21 15.058 1.779 0.549 0.641 0.950 0.650 CB 1.128 21 residues pruned to eliminate duplicates Z: 9 15.348 1.915 0.734 0.892 0.875 0.875 CB 1.341 9 residues pruned to eliminate duplicates Z: 11 10.331 1.719 0.429 0.650 0.900 0.700 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 8.096 1.632 0.446 0.518 1.000 0.500 CB 1.066 Z: 9 13.084 1.791 0.703 0.681 1.000 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 18 8.641 1.893 0.516 0.281 0.706 0.412 CB 1.324 18 residues pruned to eliminate duplicates Z: 9 14.551 1.780 0.712 0.805 1.000 0.875 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 5.155 1.853 0.454 0.730 1.000 1.000 CB 0.695 7 residues pruned to eliminate duplicates Z: 10 9.553 1.678 0.358 0.778 0.889 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 11.211 1.720 0.558 0.755 1.000 0.714 CB 1.260 Z: 17 14.656 1.651 0.426 0.836 1.000 0.688 CB 1.165 17 residues pruned to eliminate duplicates Z: 7 3.639 1.527 0.757 0.409 0.833 0.500 CB 0.731 Z: 9 17.496 1.898 0.548 0.840 1.000 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 24 15.349 1.789 0.424 0.576 0.913 0.739 CB 1.278 24 residues pruned to eliminate duplicates Z: 9 12.593 1.666 0.604 0.902 1.000 1.000 CB 1.189 9 residues pruned to eliminate duplicates Z: 16 21.034 1.834 0.566 0.913 1.000 0.733 CB 1.339 16 residues pruned to eliminate duplicates Z: 12 17.948 1.733 0.772 0.877 1.000 0.818 CB 1.280 11 residues pruned to eliminate duplicates Z: 7 2.646 1.315 0.710 0.379 0.667 0.500 O 0.820 Z: 21 15.363 1.880 0.838 0.460 0.900 0.550 CB 1.151 20 residues pruned to eliminate duplicates Z: 13 14.873 1.758 0.573 0.861 1.000 0.917 CB 1.141 13 residues pruned to eliminate duplicates Z: 11 10.814 1.618 0.634 0.898 1.000 0.900 CB 0.925 11 residues pruned to eliminate duplicates Z: 9 6.683 1.639 0.488 0.457 0.875 0.500 CB 1.156 8 residues pruned to eliminate duplicates Z: 16 8.839 1.800 0.621 0.381 0.733 0.400 CB 1.211 16 residues pruned to eliminate duplicates Z: 26 20.500 1.871 0.520 0.647 0.960 0.720 CB 1.310 26 residues pruned to eliminate duplicates Z: 57 28.988 1.923 0.581 0.528 0.929 0.643 CB 1.334 57 residues pruned to eliminate duplicates Z: 9 16.625 1.691 0.836 0.859 1.000 1.000 CA 1.393 9 residues pruned to eliminate duplicates Z: 10 10.026 1.688 0.451 0.714 0.889 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 15 14.758 1.877 1.089 0.500 0.786 0.286 CB 1.280 15 residues pruned to eliminate duplicates Z: 13 13.819 1.706 0.654 0.864 0.917 0.750 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 7.177 1.480 0.742 0.749 1.000 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 16 21.781 1.771 0.633 0.905 1.000 0.933 CA 1.385 16 residues pruned to eliminate duplicates Z: 34 18.770 1.897 0.440 0.479 0.939 0.667 CB 1.300 34 residues pruned to eliminate duplicates Z: 20 23.994 1.843 0.677 0.907 0.947 0.789 CB 1.336 20 residues pruned to eliminate duplicates Z: 9 7.363 1.518 0.613 0.510 0.875 0.625 CB 1.203 Z: 11 12.930 1.820 0.480 0.837 0.900 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 10 5.407 1.557 0.625 0.309 0.778 0.333 CB 1.132 Z: 8 10.045 1.767 0.531 0.516 1.000 0.714 CA 1.381 8 residues pruned to eliminate duplicates Z: 13 20.240 1.773 0.852 0.877 1.000 0.833 CB 1.292 13 residues pruned to eliminate duplicates Z: 9 7.872 1.730 0.194 0.739 0.875 0.875 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 8.723 1.512 0.406 0.895 0.900 0.800 CB 1.034 Z: 7 2.896 1.763 -0.034 0.571 0.833 0.833 CB 0.778 7 residues pruned to eliminate duplicates Z: 14 11.264 1.675 0.308 0.873 0.923 0.769 CB 1.126 14 residues pruned to eliminate duplicates Z: 6 3.383 1.727 1.264 0.869 0.800 0.800 CB 0.353 Z: 7 8.233 1.651 0.233 0.743 1.000 0.667 CA 1.329 Z: 13 9.806 1.577 0.249 0.705 1.000 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 6 5.218 1.522 0.172 0.806 1.000 0.600 CB 1.002 Z: 19 21.509 1.833 0.444 0.905 1.000 0.833 CB 1.363 19 residues pruned to eliminate duplicates Z: 7 7.261 1.863 0.714 0.704 0.833 0.833 CB 0.925 Z: 16 12.996 1.803 0.551 0.597 0.933 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 11 11.827 1.729 0.410 0.884 0.900 0.800 CB 1.231 11 residues pruned to eliminate duplicates Z: 10 10.060 1.581 0.571 0.823 0.889 0.667 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 4.767 1.619 0.071 0.639 1.000 0.800 CB 1.079 Z: 15 6.882 1.617 0.514 0.732 0.929 0.643 CB 0.657 11 residues pruned to eliminate duplicates Z: 15 15.458 1.827 0.606 0.688 1.000 0.714 CB 1.185 15 residues pruned to eliminate duplicates Z: 7 6.341 1.496 0.786 0.591 1.000 0.833 CB 0.888 9 residues pruned to eliminate duplicates Z: 12 14.041 1.646 0.471 0.852 1.000 0.818 CB 1.293 12 residues pruned to eliminate duplicates Z: 8 5.143 1.668 0.326 0.662 0.857 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 15 18.074 1.873 0.681 0.906 1.000 0.786 CB 1.091 15 residues pruned to eliminate duplicates Z: 26 27.115 1.862 0.713 0.893 1.000 0.840 CB 1.221 26 residues pruned to eliminate duplicates Z: 6 5.310 1.479 0.248 0.755 1.000 0.800 N 1.024 Z: 9 14.789 1.794 0.736 0.870 0.875 0.875 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 2.054 1.627 -0.048 0.261 0.857 0.714 CB 0.768 Z: 7 2.341 1.547 0.531 0.320 0.667 0.500 CB 0.738 Z: 18 30.001 1.908 1.126 0.902 1.000 0.765 CB 1.279 18 residues pruned to eliminate duplicates Z: 11 18.404 1.862 0.803 0.896 1.000 0.500 CB 1.242 11 residues pruned to eliminate duplicates Z: 23 24.186 1.889 0.528 0.850 0.955 0.727 CB 1.386 23 residues pruned to eliminate duplicates 6 1.243 1.541 0.446 0.844 1.000 0.600 CB 0.186 ? Z: 16 23.773 1.902 0.447 0.876 1.000 0.933 CB 1.620 16 residues pruned to eliminate duplicates Z: 6 5.918 1.618 0.711 0.504 0.800 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 11 13.533 1.839 0.350 0.770 1.000 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 6 5.361 1.244 0.480 0.789 1.000 0.600 O 1.010 Z: 15 30.477 1.950 0.965 0.907 1.000 0.929 CB 1.510 15 residues pruned to eliminate duplicates Z: 8 13.580 1.781 0.901 0.750 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 8 7.427 1.773 0.471 0.450 0.857 0.571 N 1.321 8 residues pruned to eliminate duplicates Z: 7 8.928 1.579 0.562 0.896 1.000 0.833 CB 1.058 7 residues pruned to eliminate duplicates Z: 8 13.396 1.696 0.990 0.794 1.000 0.857 CB 1.159 8 residues pruned to eliminate duplicates Z: 11 8.412 1.830 0.626 0.517 0.900 0.700 CB 0.976 11 residues pruned to eliminate duplicates Z: 13 8.658 1.434 0.751 0.788 0.833 0.417 CB 0.927 11 residues pruned to eliminate duplicates Z: 10 9.212 1.575 0.551 0.862 0.889 0.667 CB 1.038 10 residues pruned to eliminate duplicates Z: 9 9.450 1.709 0.534 0.611 0.875 0.750 N 1.311 9 residues pruned to eliminate duplicates Z: 29 15.493 1.581 0.644 0.553 0.857 0.464 CB 1.248 32 residues pruned to eliminate duplicates Z: 6 2.764 1.462 0.167 0.558 1.000 0.600 CB 0.685 6 residues pruned to eliminate duplicates Z: 13 13.560 1.653 0.826 0.825 0.917 0.667 CB 1.068 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.424 1.519 0.417 0.228 0.833 0.167 CB 1.071 6 1.736 1.540 0.537 0.132 0.800 0.400 CB 0.648 ? Z: 6 3.826 1.463 0.331 0.222 1.000 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 8 9.022 1.684 0.646 0.528 0.857 0.571 CB 1.396 Z: 7 4.410 1.328 0.854 0.650 0.833 0.500 CB 0.763 Z: 6 4.932 1.631 0.254 0.781 1.000 0.800 CB 0.842 Z: 7 6.738 1.558 0.404 0.819 1.000 0.667 CB 0.954 6 residues pruned to eliminate duplicates Z: 6 6.557 1.444 0.542 0.800 1.000 0.800 CA 1.013 Z: 11 8.677 1.626 0.544 0.567 1.000 0.600 CB 1.024 24 residues pruned to eliminate duplicates Z: 6 7.874 1.771 0.305 0.861 1.000 0.800 CB 1.120 6 residues pruned to eliminate duplicates Z: 7 3.679 1.698 0.298 0.402 0.667 0.167 CB 1.134 7 residues pruned to eliminate duplicates Z: 10 3.879 1.671 0.180 0.355 0.778 0.444 CB 0.986 10 residues pruned to eliminate duplicates Z: 10 5.025 1.634 0.335 0.503 0.778 0.333 CB 0.984 10 residues pruned to eliminate duplicates Z: 16 8.455 1.698 0.395 0.507 0.867 0.467 CB 1.056 17 residues pruned to eliminate duplicates Z: 6 7.380 1.832 0.709 0.517 0.800 0.400 CB 1.296 6 residues pruned to eliminate duplicates Z: 25 10.903 1.649 0.548 0.446 0.875 0.542 CB 1.053 21 residues pruned to eliminate duplicates Z: 9 7.885 1.762 0.684 0.681 0.750 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 28 16.319 1.733 0.687 0.576 0.889 0.667 CB 1.124 28 residues pruned to eliminate duplicates Z: 9 14.856 1.777 0.824 0.780 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 11 11.879 1.704 0.770 0.614 0.900 0.600 CB 1.242 11 residues pruned to eliminate duplicates Z: 14 11.338 1.671 0.852 0.504 0.769 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 11 11.541 1.714 0.797 0.648 0.900 0.600 CB 1.147 11 residues pruned to eliminate duplicates Z: 31 16.078 1.719 0.558 0.589 0.933 0.633 CB 1.078 31 residues pruned to eliminate duplicates Z: 10 10.438 1.641 0.898 0.712 0.778 0.778 CB 1.185 9 residues pruned to eliminate duplicates Z: 6 3.431 1.437 0.270 0.414 0.800 0.800 CA 1.150 7 residues pruned to eliminate duplicates 6 1.782 1.306 0.096 0.295 0.800 0.600 CA 0.875 ? Z: 17 21.665 1.781 0.651 0.896 1.000 0.750 CB 1.320 17 residues pruned to eliminate duplicates Z: 51 29.928 1.955 0.393 0.721 0.980 0.720 CB 1.299 50 residues pruned to eliminate duplicates Z: 10 13.120 1.783 0.800 0.887 1.000 0.556 CB 0.983 10 residues pruned to eliminate duplicates Z: 17 17.513 1.950 0.753 0.793 0.938 0.750 CB 1.056 17 residues pruned to eliminate duplicates Z: 53 29.571 1.945 0.448 0.709 0.942 0.731 CB 1.278 53 residues pruned to eliminate duplicates Z: 59 38.233 2.003 0.529 0.739 0.966 0.759 CB 1.369 58 residues pruned to eliminate duplicates Z: 16 22.918 1.847 0.790 0.924 1.000 1.000 CB 1.257 16 residues pruned to eliminate duplicates Z: 52 28.616 1.960 0.383 0.706 0.941 0.745 CB 1.302 52 residues pruned to eliminate duplicates Z: 26 19.429 1.810 0.631 0.746 0.960 0.840 CB 1.101 26 residues pruned to eliminate duplicates Z: 16 22.960 1.942 0.771 0.810 1.000 0.867 CB 1.315 16 residues pruned to eliminate duplicates Z: 35 27.924 1.992 0.629 0.693 0.971 0.765 CB 1.275 35 residues pruned to eliminate duplicates Z: 17 20.721 1.949 0.949 0.791 1.000 0.750 CB 1.057 17 residues pruned to eliminate duplicates Z: 48 29.538 1.951 0.525 0.701 0.894 0.723 CB 1.349 48 residues pruned to eliminate duplicates Z: 16 24.762 1.834 1.059 0.882 1.000 0.800 CB 1.225 16 residues pruned to eliminate duplicates Z: 60 31.923 1.914 0.433 0.704 0.966 0.746 CB 1.302 60 residues pruned to eliminate duplicates Z: 56 35.792 2.000 0.432 0.739 0.982 0.727 CB 1.386 56 residues pruned to eliminate duplicates Z: 54 30.961 1.943 0.520 0.682 0.943 0.774 CB 1.292 54 residues pruned to eliminate duplicates Z: 58 32.552 1.947 0.486 0.700 0.965 0.737 CB 1.287 58 residues pruned to eliminate duplicates Z: 38 24.354 1.936 0.397 0.635 0.973 0.649 CB 1.340 38 residues pruned to eliminate duplicates Z: 41 27.818 1.966 0.487 0.692 0.900 0.700 CB 1.402 41 residues pruned to eliminate duplicates Z: 54 36.844 2.032 0.543 0.747 0.981 0.811 CB 1.320 54 residues pruned to eliminate duplicates Z: 47 34.128 2.018 0.589 0.768 0.935 0.609 CB 1.325 47 residues pruned to eliminate duplicates Z: 61 38.224 1.976 0.611 0.743 0.967 0.850 CB 1.290 61 residues pruned to eliminate duplicates Z: 48 33.434 1.968 0.708 0.738 0.936 0.681 CB 1.251 48 residues pruned to eliminate duplicates Z: 48 36.589 2.021 0.680 0.748 0.979 0.702 CB 1.287 48 residues pruned to eliminate duplicates Z: 25 31.721 2.114 0.601 0.878 1.000 0.750 CB 1.388 25 residues pruned to eliminate duplicates Z: 27 30.165 2.062 0.527 0.802 1.000 0.731 CB 1.442 27 residues pruned to eliminate duplicates Z: 32 27.892 2.014 0.752 0.737 0.903 0.677 CB 1.270 32 residues pruned to eliminate duplicates Z: 61 41.531 1.986 0.732 0.731 0.950 0.717 CB 1.333 60 residues pruned to eliminate duplicates Z: 27 34.602 2.116 0.652 0.857 0.962 0.769 CB 1.488 27 residues pruned to eliminate duplicates Z: 35 26.132 2.021 0.556 0.661 0.971 0.647 CB 1.265 35 residues pruned to eliminate duplicates Z: 31 27.869 2.080 0.524 0.745 0.967 0.700 CB 1.334 31 residues pruned to eliminate duplicates Z: 50 35.060 1.976 0.630 0.739 0.959 0.735 CB 1.309 50 residues pruned to eliminate duplicates Z: 48 37.970 2.030 0.642 0.742 0.979 0.745 CB 1.368 48 residues pruned to eliminate duplicates Z: 60 39.541 1.986 0.619 0.741 0.983 0.729 CB 1.312 60 residues pruned to eliminate duplicates Z: 34 27.372 1.996 0.567 0.702 1.000 0.818 CB 1.268 34 residues pruned to eliminate duplicates Z: 26 33.786 2.055 0.610 0.849 1.000 0.920 CB 1.513 26 residues pruned to eliminate duplicates Z: 32 31.112 2.048 0.661 0.754 0.935 0.677 CB 1.400 32 residues pruned to eliminate duplicates Z: 49 36.515 1.983 0.676 0.765 0.958 0.750 CB 1.308 49 residues pruned to eliminate duplicates Z: 62 38.006 1.970 0.654 0.724 0.951 0.705 CB 1.283 62 residues pruned to eliminate duplicates Z: 46 28.096 1.964 0.531 0.689 0.889 0.733 CB 1.317 46 residues pruned to eliminate duplicates Z: 26 29.923 2.049 0.502 0.857 0.920 0.840 CB 1.558 26 residues pruned to eliminate duplicates Z: 43 32.777 1.990 0.641 0.716 0.952 0.548 CB 1.337 43 residues pruned to eliminate duplicates Z: 49 38.383 2.019 0.634 0.751 1.000 0.750 CB 1.342 49 residues pruned to eliminate duplicates Z: 61 37.060 1.976 0.476 0.722 0.967 0.750 CB 1.389 61 residues pruned to eliminate duplicates Z: 69 37.727 1.890 0.773 0.682 0.926 0.676 CB 1.246 65 residues pruned to eliminate duplicates Z: 17 14.712 1.797 0.471 0.686 1.000 0.688 CB 1.173 17 residues pruned to eliminate duplicates Z: 58 36.070 1.949 0.590 0.728 0.982 0.702 CB 1.278 58 residues pruned to eliminate duplicates Z: 45 24.837 1.914 0.361 0.639 0.955 0.636 CB 1.323 45 residues pruned to eliminate duplicates Z: 10 7.448 1.850 0.028 0.578 1.000 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 14 14.410 1.864 0.435 0.684 0.923 0.769 CB 1.367 14 residues pruned to eliminate duplicates Z: 56 39.332 1.999 0.616 0.753 0.982 0.745 CB 1.335 61 residues pruned to eliminate duplicates Z: 17 15.361 1.731 0.710 0.747 0.875 0.438 CB 1.189 17 residues pruned to eliminate duplicates Z: 64 39.549 1.941 0.609 0.726 0.968 0.683 CB 1.344 64 residues pruned to eliminate duplicates Z: 20 14.742 1.657 0.725 0.466 0.947 0.632 CB 1.293 20 residues pruned to eliminate duplicates Z: 16 15.255 1.791 0.628 0.601 1.000 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 49 30.428 1.949 0.600 0.653 0.938 0.667 CB 1.302 49 residues pruned to eliminate duplicates Z: 17 19.803 1.868 0.635 0.720 1.000 0.750 CB 1.330 15 residues pruned to eliminate duplicates Z: 16 18.468 1.856 0.551 0.778 1.000 0.733 CB 1.296 16 residues pruned to eliminate duplicates Z: 21 17.876 1.805 0.571 0.634 1.000 0.500 CB 1.243 21 residues pruned to eliminate duplicates Z: 15 18.279 1.784 0.879 0.718 0.929 0.643 CB 1.289 15 residues pruned to eliminate duplicates Z: 67 39.267 1.936 0.626 0.721 0.970 0.758 CB 1.297 67 residues pruned to eliminate duplicates Z: 6 8.186 1.706 0.644 0.577 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 18 14.787 1.624 0.503 0.803 1.000 0.647 CB 1.127 18 residues pruned to eliminate duplicates Z: 12 10.917 1.552 0.719 0.603 1.000 0.636 CB 1.119 11 residues pruned to eliminate duplicates Z: 19 13.761 1.584 0.427 0.766 0.889 0.611 CB 1.275 19 residues pruned to eliminate duplicates Z: 15 15.600 1.717 0.484 0.901 1.000 0.857 CB 1.168 15 residues pruned to eliminate duplicates Z: 20 9.601 1.564 0.349 0.704 0.842 0.579 CB 1.030 20 residues pruned to eliminate duplicates Z: 17 14.434 1.648 0.470 0.808 1.000 0.500 CB 1.138 18 residues pruned to eliminate duplicates Z: 15 16.679 1.686 0.690 0.899 1.000 0.786 CB 1.118 15 residues pruned to eliminate duplicates Z: 17 15.169 1.674 0.574 0.819 1.000 0.500 CB 1.091 17 residues pruned to eliminate duplicates Z: 17 14.562 1.671 0.555 0.819 0.938 0.750 CB 1.133 17 residues pruned to eliminate duplicates Z: 24 12.109 1.674 0.497 0.616 0.870 0.565 CB 1.038 24 residues pruned to eliminate duplicates Z: 17 9.184 1.712 0.316 0.473 0.875 0.500 CB 1.196 17 residues pruned to eliminate duplicates Z: 10 8.800 1.752 0.503 0.721 0.778 0.778 CB 1.173 10 residues pruned to eliminate duplicates Z: 16 7.901 1.705 0.375 0.489 0.800 0.667 CB 1.100 16 residues pruned to eliminate duplicates Z: 22 10.938 1.543 0.550 0.696 0.905 0.714 CB 0.922 22 residues pruned to eliminate duplicates Z: 20 12.113 1.542 0.501 0.731 0.947 0.789 CB 1.030 20 residues pruned to eliminate duplicates Z: 18 16.420 1.624 0.597 0.788 1.000 0.471 CB 1.193 18 residues pruned to eliminate duplicates Z: 22 20.518 1.893 0.551 0.658 0.952 0.714 CB 1.383 22 residues pruned to eliminate duplicates Z: 19 24.952 1.964 0.655 0.724 1.000 0.778 CB 1.479 19 residues pruned to eliminate duplicates Z: 33 28.798 2.038 0.645 0.654 0.969 0.781 CB 1.358 37 residues pruned to eliminate duplicates Z: 17 26.853 1.902 0.728 0.891 0.938 0.812 CB 1.566 17 residues pruned to eliminate duplicates Z: 18 21.028 1.972 0.524 0.731 1.000 0.647 CB 1.378 18 residues pruned to eliminate duplicates Z: 33 33.504 2.030 0.668 0.702 0.969 0.750 CB 1.503 33 residues pruned to eliminate duplicates Z: 15 31.490 2.034 0.803 0.929 1.000 0.643 CB 1.606 16 residues pruned to eliminate duplicates Z: 16 29.625 1.970 0.717 0.927 1.000 0.933 CB 1.584 16 residues pruned to eliminate duplicates Z: 16 25.137 1.952 0.883 0.927 0.867 0.733 CB 1.429 16 residues pruned to eliminate duplicates Z: 36 32.603 1.991 0.709 0.705 0.971 0.600 CB 1.383 36 residues pruned to eliminate duplicates Z: 15 27.881 2.073 0.920 0.802 1.000 0.714 CB 1.438 16 residues pruned to eliminate duplicates Z: 17 23.988 1.896 0.856 0.879 0.875 0.625 CB 1.413 17 residues pruned to eliminate duplicates Z: 21 21.899 1.857 0.818 0.666 0.900 0.650 N 1.383 21 residues pruned to eliminate duplicates Z: 29 20.391 1.846 0.702 0.525 0.857 0.607 CB 1.396 29 residues pruned to eliminate duplicates Z: 29 34.421 2.145 0.665 0.732 0.964 0.857 CB 1.532 29 residues pruned to eliminate duplicates Z: 19 29.422 1.915 0.982 0.741 1.000 0.667 CB 1.471 19 residues pruned to eliminate duplicates Z: 32 34.934 2.106 0.721 0.702 0.968 0.742 CB 1.487 32 residues pruned to eliminate duplicates Z: 47 29.739 1.940 0.565 0.700 0.891 0.630 CB 1.350 47 residues pruned to eliminate duplicates Z: 31 32.595 2.107 0.673 0.739 0.967 0.633 CB 1.410 31 residues pruned to eliminate duplicates Z: 36 33.084 2.019 0.725 0.699 0.971 0.629 CB 1.378 35 residues pruned to eliminate duplicates Z: 27 19.972 1.885 0.360 0.825 0.962 0.692 CB 1.199 27 residues pruned to eliminate duplicates Z: 33 33.105 2.026 0.678 0.683 1.000 0.750 CB 1.455 32 residues pruned to eliminate duplicates Z: 13 23.045 1.941 0.734 0.904 1.000 0.833 CB 1.408 13 residues pruned to eliminate duplicates Z: 45 22.494 1.898 0.495 0.652 0.795 0.568 CB 1.304 45 residues pruned to eliminate duplicates Z: 37 33.093 2.022 0.772 0.745 0.972 0.583 CB 1.272 37 residues pruned to eliminate duplicates Z: 42 30.994 1.980 0.686 0.680 0.902 0.634 CB 1.362 42 residues pruned to eliminate duplicates Z: 27 22.231 1.987 0.582 0.704 0.885 0.615 CB 1.302 27 residues pruned to eliminate duplicates Z: 21 22.050 1.926 0.741 0.752 0.900 0.700 CB 1.305 21 residues pruned to eliminate duplicates Z: 42 37.666 2.018 0.761 0.740 0.927 0.707 CB 1.440 43 residues pruned to eliminate duplicates Z: 23 27.476 1.950 0.631 0.874 0.955 0.818 CB 1.405 23 residues pruned to eliminate duplicates Z: 29 22.164 1.830 0.567 0.690 0.964 0.714 CB 1.273 29 residues pruned to eliminate duplicates Z: 40 33.729 2.021 0.653 0.725 0.923 0.590 CB 1.430 40 residues pruned to eliminate duplicates Z: 42 33.258 1.988 0.761 0.693 0.902 0.732 CB 1.377 42 residues pruned to eliminate duplicates Z: 41 34.787 2.031 0.634 0.747 0.950 0.625 CB 1.399 41 residues pruned to eliminate duplicates Z: 20 25.518 1.977 0.626 0.850 0.947 0.632 CB 1.424 20 residues pruned to eliminate duplicates Z: 41 36.887 2.021 0.728 0.752 0.975 0.650 CB 1.369 41 residues pruned to eliminate duplicates Z: 26 26.682 1.868 0.619 0.868 0.960 0.720 CB 1.343 26 residues pruned to eliminate duplicates Z: 27 21.428 1.981 0.522 0.696 0.885 0.615 CB 1.317 27 residues pruned to eliminate duplicates Z: 20 26.898 2.003 0.649 0.875 1.000 0.579 CB 1.359 20 residues pruned to eliminate duplicates Z: 8 8.845 1.608 0.640 0.770 1.000 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 6.952 1.632 0.344 0.677 0.857 0.429 N 1.188 Z: 30 23.591 1.812 0.578 0.819 0.931 0.655 CB 1.247 38 residues pruned to eliminate duplicates Z: 8 3.993 1.535 0.515 0.751 0.714 0.286 CB 0.726 8 residues pruned to eliminate duplicates Z: 12 4.180 1.464 0.492 0.281 0.727 0.364 CB 1.016 Z: 26 25.799 1.906 0.522 0.849 1.000 0.880 CB 1.318 38 residues pruned to eliminate duplicates Z: 24 11.351 1.573 0.546 0.482 0.870 0.478 CB 1.140 24 residues pruned to eliminate duplicates Z: 18 16.033 1.782 0.537 0.623 0.941 0.588 CB 1.344 18 residues pruned to eliminate duplicates Z: 15 16.288 1.744 0.698 0.695 0.929 0.643 CB 1.324 15 residues pruned to eliminate duplicates Z: 19 15.167 1.743 0.559 0.597 0.944 0.556 CB 1.270 19 residues pruned to eliminate duplicates Z: 31 17.368 1.655 0.642 0.620 0.900 0.500 CB 1.157 37 residues pruned to eliminate duplicates Z: 13 21.151 1.838 0.905 0.884 0.917 0.667 CB 1.374 13 residues pruned to eliminate duplicates Z: 58 42.645 1.971 0.775 0.734 0.947 0.702 CB 1.381 59 residues pruned to eliminate duplicates Z: 13 21.827 1.867 0.852 0.878 1.000 0.750 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 21.973 1.952 0.727 0.855 0.909 0.818 CB 1.594 12 residues pruned to eliminate duplicates Z: 11 26.239 1.944 0.946 0.891 1.000 0.800 CB 1.576 11 residues pruned to eliminate duplicates Z: 36 27.197 1.864 0.759 0.657 0.914 0.657 CB 1.325 36 residues pruned to eliminate duplicates Z: 22 17.948 1.682 0.697 0.651 1.000 0.619 CB 1.192 22 residues pruned to eliminate duplicates Z: 13 18.957 1.803 1.021 0.816 0.833 0.833 CB 1.369 13 residues pruned to eliminate duplicates Z: 28 19.059 1.687 0.770 0.577 0.926 0.667 CB 1.233 28 residues pruned to eliminate duplicates Z: 31 17.511 1.647 0.678 0.576 0.900 0.800 CB 1.194 31 residues pruned to eliminate duplicates Z: 11 12.326 1.814 0.509 0.659 0.900 0.800 CB 1.365 11 residues pruned to eliminate duplicates Z: 13 10.649 1.647 0.664 0.563 0.917 0.667 CB 1.150 13 residues pruned to eliminate duplicates Z: 12 13.004 1.805 0.564 0.655 0.909 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 13 11.268 1.729 0.314 0.637 0.917 0.500 CB 1.373 13 residues pruned to eliminate duplicates Z: 21 15.538 1.789 0.685 0.527 0.800 0.600 CB 1.403 21 residues pruned to eliminate duplicates Z: 23 13.443 1.768 0.589 0.539 0.864 0.545 CB 1.137 32 residues pruned to eliminate duplicates Z: 10 11.560 1.830 0.560 0.731 1.000 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 69 28.046 1.928 0.555 0.523 0.882 0.603 CB 1.256 69 residues pruned to eliminate duplicates Z: 31 16.666 1.784 0.622 0.506 0.900 0.667 CB 1.162 31 residues pruned to eliminate duplicates Z: 31 17.364 1.819 0.687 0.481 0.867 0.600 CB 1.216 31 residues pruned to eliminate duplicates Z: 29 18.337 1.819 0.684 0.519 0.857 0.571 CB 1.295 29 residues pruned to eliminate duplicates 6 1.435 1.523 0.410 0.100 0.600 0.200 CB 0.830 ? Z: 10 10.887 1.859 0.639 0.583 0.889 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 17 12.626 1.758 0.686 0.469 0.875 0.500 CB 1.256 17 residues pruned to eliminate duplicates Z: 24 16.558 1.745 0.676 0.496 1.000 0.609 CB 1.185 24 residues pruned to eliminate duplicates Z: 16 14.268 1.824 0.863 0.531 0.867 0.800 CB 1.213 16 residues pruned to eliminate duplicates Z: 12 13.343 1.855 0.747 0.528 1.000 0.727 CB 1.207 12 residues pruned to eliminate duplicates Z: 40 18.669 1.865 0.702 0.462 0.821 0.513 CB 1.193 40 residues pruned to eliminate duplicates Z: 29 14.454 1.953 0.411 0.412 0.821 0.536 CB 1.323 29 residues pruned to eliminate duplicates Z: 44 21.689 1.857 0.621 0.523 0.860 0.488 CB 1.248 44 residues pruned to eliminate duplicates Z: 47 21.624 1.899 0.600 0.478 0.826 0.522 CB 1.298 47 residues pruned to eliminate duplicates Z: 25 14.533 1.909 0.674 0.437 0.792 0.417 CB 1.251 25 residues pruned to eliminate duplicates Z: 58 21.275 1.801 0.616 0.375 0.877 0.491 CB 1.261 58 residues pruned to eliminate duplicates Z: 33 15.802 1.899 0.435 0.383 0.844 0.531 CB 1.376 33 residues pruned to eliminate duplicates Z: 46 21.975 1.876 0.585 0.504 0.844 0.556 CB 1.300 46 residues pruned to eliminate duplicates Z: 28 17.196 1.938 0.472 0.477 0.852 0.556 CB 1.393 28 residues pruned to eliminate duplicates Z: 70 29.937 1.917 0.623 0.504 0.884 0.536 CB 1.306 70 residues pruned to eliminate duplicates Z: 46 18.229 1.818 0.633 0.437 0.844 0.533 CB 1.158 46 residues pruned to eliminate duplicates Z: 42 18.124 1.868 0.592 0.434 0.829 0.488 CB 1.229 42 residues pruned to eliminate duplicates Z: 23 15.383 1.926 0.596 0.421 0.864 0.455 CB 1.342 23 residues pruned to eliminate duplicates Z: 30 13.442 1.912 0.417 0.331 0.828 0.483 CB 1.339 30 residues pruned to eliminate duplicates Z: 28 14.357 1.917 0.428 0.436 0.778 0.481 CB 1.386 28 residues pruned to eliminate duplicates Z: 30 19.020 1.971 0.583 0.453 0.862 0.655 CB 1.377 30 residues pruned to eliminate duplicates Z: 25 18.324 1.959 0.738 0.455 0.833 0.500 CB 1.380 25 residues pruned to eliminate duplicates Z: 38 19.806 1.884 0.665 0.443 0.838 0.486 CB 1.313 38 residues pruned to eliminate duplicates Z: 18 14.175 1.925 0.551 0.550 0.765 0.529 CB 1.433 18 residues pruned to eliminate duplicates Z: 37 20.360 1.913 0.581 0.444 0.833 0.528 CB 1.426 37 residues pruned to eliminate duplicates Z: 45 19.466 1.854 0.596 0.453 0.864 0.545 CB 1.205 45 residues pruned to eliminate duplicates Z: 49 21.973 1.848 0.688 0.430 0.896 0.479 CB 1.221 49 residues pruned to eliminate duplicates Z: 14 11.736 1.710 0.606 0.387 0.923 0.385 CB 1.446 14 residues pruned to eliminate duplicates Z: 59 23.724 1.834 0.707 0.434 0.828 0.483 CB 1.288 59 residues pruned to eliminate duplicates Z: 12 10.354 1.705 0.726 0.500 1.000 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 23 18.850 1.795 0.829 0.598 0.955 0.818 CB 1.168 23 residues pruned to eliminate duplicates Z: 16 16.131 1.804 0.605 0.671 0.933 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 25 13.793 1.777 0.620 0.513 0.875 0.625 CB 1.104 25 residues pruned to eliminate duplicates Z: 12 6.942 1.737 0.172 0.527 0.909 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 22 21.651 1.835 0.862 0.676 1.000 0.714 CB 1.176 24 residues pruned to eliminate duplicates Z: 10 15.636 1.907 0.606 0.884 1.000 0.778 CB 1.230 10 residues pruned to eliminate duplicates Z: 33 22.404 1.848 0.715 0.605 0.938 0.562 CB 1.207 32 residues pruned to eliminate duplicates Z: 11 14.548 1.842 0.682 0.804 0.900 0.800 CB 1.266 11 residues pruned to eliminate duplicates Z: 29 21.550 1.836 0.776 0.645 0.929 0.643 CB 1.175 30 residues pruned to eliminate duplicates Z: 11 16.276 1.798 0.720 0.862 1.000 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 24 20.836 1.805 0.639 0.637 1.000 0.696 CB 1.292 24 residues pruned to eliminate duplicates Z: 25 19.764 1.778 0.920 0.551 0.917 0.667 CB 1.227 25 residues pruned to eliminate duplicates Z: 25 18.863 1.841 0.577 0.578 0.917 0.750 CB 1.342 25 residues pruned to eliminate duplicates Z: 25 17.207 1.792 0.489 0.592 0.958 0.708 CB 1.258 25 residues pruned to eliminate duplicates Z: 25 17.853 1.801 0.591 0.547 0.917 0.583 CB 1.325 25 residues pruned to eliminate duplicates Z: 27 14.359 1.725 0.599 0.506 0.769 0.500 CB 1.320 27 residues pruned to eliminate duplicates Z: 32 18.576 1.851 0.515 0.594 0.903 0.710 CB 1.203 32 residues pruned to eliminate duplicates Z: 26 16.456 1.859 0.426 0.612 0.920 0.840 CB 1.215 26 residues pruned to eliminate duplicates Z: 33 19.701 1.836 0.457 0.609 0.969 0.688 CB 1.212 33 residues pruned to eliminate duplicates Z: 33 19.288 1.770 0.645 0.627 0.875 0.719 CB 1.188 33 residues pruned to eliminate duplicates Z: 28 15.404 1.797 0.384 0.578 0.926 0.519 CB 1.194 28 residues pruned to eliminate duplicates Z: 30 15.325 1.811 0.662 0.526 0.828 0.517 CB 1.113 30 residues pruned to eliminate duplicates Z: 9 6.593 1.640 0.628 0.547 0.750 0.375 CB 1.111 8 residues pruned to eliminate duplicates Z: 10 6.626 1.624 0.656 0.671 0.778 0.333 CB 0.902 10 residues pruned to eliminate duplicates Z: 17 7.495 1.622 0.531 0.494 0.875 0.500 CB 0.867 17 residues pruned to eliminate duplicates Z: 33 21.593 1.836 0.729 0.609 0.938 0.562 CB 1.157 33 residues pruned to eliminate duplicates Z: 7 10.915 2.147 0.829 0.657 0.833 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 6.747 1.656 0.672 0.357 1.000 0.800 CB 1.271 Z: 6 6.818 1.612 0.671 0.489 1.000 0.600 CA 1.145 Z: 11 12.909 1.670 0.638 0.827 0.900 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 12.996 1.662 0.537 0.721 0.909 0.455 CB 1.382 11 residues pruned to eliminate duplicates Z: 11 12.543 1.624 0.549 0.831 0.900 0.400 O 1.316 11 residues pruned to eliminate duplicates Z: 17 9.041 1.579 0.487 0.403 0.812 0.438 CB 1.312 11 residues pruned to eliminate duplicates Z: 11 13.304 1.617 0.595 0.839 0.900 0.700 CB 1.354 16 residues pruned to eliminate duplicates Z: 10 16.735 1.767 0.882 0.820 1.000 0.667 CB 1.270 10 residues pruned to eliminate duplicates Z: 10 17.477 1.724 0.800 0.854 1.000 0.778 CB 1.386 11 residues pruned to eliminate duplicates Z: 10 14.782 1.676 0.785 0.877 0.889 0.778 CB 1.346 10 residues pruned to eliminate duplicates Z: 22 18.756 1.830 0.443 0.731 0.952 0.667 CB 1.321 22 residues pruned to eliminate duplicates Z: 14 9.879 1.836 0.540 0.609 0.769 0.538 CB 1.137 14 residues pruned to eliminate duplicates Z: 30 19.985 1.777 0.693 0.590 0.862 0.621 CB 1.313 30 residues pruned to eliminate duplicates Z: 20 15.288 1.793 0.441 0.675 0.895 0.684 CB 1.291 20 residues pruned to eliminate duplicates Z: 17 9.266 1.790 0.436 0.684 0.812 0.625 CB 0.936 17 residues pruned to eliminate duplicates Z: 17 12.562 1.847 0.471 0.659 0.875 0.438 CB 1.140 17 residues pruned to eliminate duplicates Z: 22 19.284 1.846 0.458 0.733 0.952 0.810 CB 1.332 22 residues pruned to eliminate duplicates Z: 22 16.975 1.871 0.583 0.721 0.857 0.524 CB 1.195 22 residues pruned to eliminate duplicates Z: 58 24.858 1.921 0.476 0.553 0.877 0.544 CB 1.257 58 residues pruned to eliminate duplicates Z: 22 17.711 1.860 0.485 0.718 0.952 0.476 CB 1.206 22 residues pruned to eliminate duplicates Z: 19 15.510 1.769 0.390 0.671 0.944 0.611 CB 1.345 19 residues pruned to eliminate duplicates Z: 23 18.095 1.843 0.561 0.692 0.955 0.500 CB 1.179 23 residues pruned to eliminate duplicates Z: 21 19.516 1.876 0.565 0.729 1.000 0.600 CB 1.209 21 residues pruned to eliminate duplicates Z: 16 16.384 1.811 0.524 0.815 1.000 0.533 CB 1.165 16 residues pruned to eliminate duplicates Z: 28 17.421 1.836 0.462 0.592 0.926 0.667 CB 1.235 28 residues pruned to eliminate duplicates Z: 44 18.828 1.876 0.403 0.404 0.930 0.535 CB 1.296 44 residues pruned to eliminate duplicates Z: 41 21.950 1.947 0.523 0.442 0.925 0.475 CB 1.343 41 residues pruned to eliminate duplicates Z: 34 15.919 1.861 0.406 0.543 0.879 0.636 CB 1.155 34 residues pruned to eliminate duplicates Z: 18 12.046 1.656 0.683 0.474 0.882 0.706 CB 1.220 18 residues pruned to eliminate duplicates Z: 37 21.957 1.976 0.604 0.456 0.917 0.556 CB 1.318 37 residues pruned to eliminate duplicates Z: 59 27.923 1.942 0.496 0.543 0.897 0.603 CB 1.350 59 residues pruned to eliminate duplicates Z: 62 26.403 1.886 0.520 0.514 0.918 0.639 CB 1.267 62 residues pruned to eliminate duplicates Z: 38 19.992 1.955 0.527 0.467 0.892 0.568 CB 1.276 38 residues pruned to eliminate duplicates Z: 57 27.491 1.942 0.431 0.548 0.964 0.554 CB 1.308 57 residues pruned to eliminate duplicates Z: 58 27.802 1.930 0.525 0.544 0.912 0.561 CB 1.314 58 residues pruned to eliminate duplicates Z: 59 26.075 1.939 0.480 0.532 0.914 0.586 CB 1.265 59 residues pruned to eliminate duplicates Z: 49 22.516 1.916 0.497 0.485 0.854 0.583 CB 1.348 49 residues pruned to eliminate duplicates Z: 37 23.029 1.966 0.607 0.472 0.889 0.583 CB 1.406 37 residues pruned to eliminate duplicates Z: 37 23.807 1.989 0.506 0.471 0.972 0.694 CB 1.403 37 residues pruned to eliminate duplicates Z: 38 23.162 1.981 0.495 0.467 0.973 0.568 CB 1.366 38 residues pruned to eliminate duplicates Z: 27 20.503 2.067 0.480 0.438 0.962 0.500 CB 1.458 27 residues pruned to eliminate duplicates Z: 37 21.453 1.955 0.496 0.489 0.917 0.556 CB 1.348 37 residues pruned to eliminate duplicates Z: 56 21.099 1.879 0.496 0.419 0.836 0.636 CB 1.317 56 residues pruned to eliminate duplicates Z: 37 21.090 1.970 0.502 0.464 0.917 0.528 CB 1.345 37 residues pruned to eliminate duplicates Z: 20 16.731 1.967 0.664 0.511 0.895 0.632 CB 1.296 20 residues pruned to eliminate duplicates Z: 44 18.923 1.878 0.544 0.431 0.791 0.512 CB 1.352 44 residues pruned to eliminate duplicates Z: 38 22.881 1.962 0.574 0.446 0.946 0.459 CB 1.362 38 residues pruned to eliminate duplicates Z: 57 27.505 1.922 0.550 0.529 0.929 0.571 CB 1.291 57 residues pruned to eliminate duplicates Z: 36 24.109 2.000 0.578 0.483 0.943 0.514 CB 1.392 36 residues pruned to eliminate duplicates Z: 52 28.338 1.928 0.582 0.545 0.902 0.510 CB 1.380 52 residues pruned to eliminate duplicates Z: 57 29.757 1.941 0.583 0.562 0.964 0.661 CB 1.263 58 residues pruned to eliminate duplicates Z: 14 13.450 1.636 0.823 0.730 0.846 0.462 CB 1.202 14 residues pruned to eliminate duplicates Z: 39 21.821 1.936 0.499 0.458 0.947 0.579 CB 1.344 39 residues pruned to eliminate duplicates Z: 41 24.290 1.949 0.549 0.456 0.950 0.500 CB 1.401 41 residues pruned to eliminate duplicates Z: 38 24.257 1.949 0.576 0.480 0.946 0.568 CB 1.400 38 residues pruned to eliminate duplicates Z: 58 28.903 1.933 0.571 0.527 0.947 0.614 CB 1.295 58 residues pruned to eliminate duplicates Z: 53 27.585 1.921 0.499 0.548 0.904 0.615 CB 1.403 53 residues pruned to eliminate duplicates Z: 38 21.529 1.962 0.454 0.484 0.892 0.622 CB 1.415 38 residues pruned to eliminate duplicates Z: 26 18.610 2.050 0.536 0.468 0.840 0.440 CB 1.453 26 residues pruned to eliminate duplicates Z: 39 21.747 1.957 0.511 0.477 0.868 0.526 CB 1.405 39 residues pruned to eliminate duplicates Z: 37 22.952 1.977 0.473 0.462 0.944 0.472 CB 1.445 37 residues pruned to eliminate duplicates Z: 24 18.667 1.881 0.631 0.604 0.957 0.652 CB 1.202 18 residues pruned to eliminate duplicates Z: 14 24.598 2.018 0.650 0.860 1.000 0.615 CA 1.507 14 residues pruned to eliminate duplicates Z: 21 18.531 1.818 0.675 0.614 0.900 0.600 CB 1.358 21 residues pruned to eliminate duplicates Z: 24 23.760 1.946 0.648 0.664 1.000 0.783 CB 1.327 23 residues pruned to eliminate duplicates Z: 15 24.422 1.913 0.756 0.851 0.929 0.857 CB 1.549 15 residues pruned to eliminate duplicates Z: 33 27.268 1.898 0.607 0.741 0.969 0.812 CB 1.314 33 residues pruned to eliminate duplicates Z: 26 21.363 1.904 0.612 0.654 0.960 0.640 CB 1.256 26 residues pruned to eliminate duplicates Z: 24 23.746 1.954 0.596 0.692 1.000 0.783 CB 1.332 24 residues pruned to eliminate duplicates Z: 33 20.450 1.860 0.643 0.595 0.875 0.562 CB 1.235 33 residues pruned to eliminate duplicates Z: 22 21.253 1.772 0.691 0.599 1.000 0.667 CB 1.409 22 residues pruned to eliminate duplicates Z: 24 20.504 1.917 0.655 0.654 0.957 0.739 CB 1.221 24 residues pruned to eliminate duplicates Z: 30 18.412 1.829 0.650 0.569 0.897 0.655 CB 1.181 30 residues pruned to eliminate duplicates Z: 42 29.643 1.874 0.602 0.714 1.000 0.756 CB 1.270 42 residues pruned to eliminate duplicates Z: 34 34.445 1.975 0.656 0.811 1.000 0.788 CB 1.399 34 residues pruned to eliminate duplicates Z: 47 27.418 1.897 0.547 0.695 0.957 0.652 CB 1.205 46 residues pruned to eliminate duplicates Z: 19 20.216 1.835 0.555 0.804 1.000 0.778 CB 1.281 19 residues pruned to eliminate duplicates Z: 43 33.598 1.897 0.762 0.746 1.000 0.714 CB 1.245 43 residues pruned to eliminate duplicates Z: 42 32.040 1.917 0.685 0.771 0.976 0.829 CB 1.249 42 residues pruned to eliminate duplicates Z: 42 36.942 1.924 0.887 0.758 1.000 0.780 CB 1.264 42 residues pruned to eliminate duplicates Z: 41 35.416 1.915 0.921 0.726 1.000 0.700 CB 1.242 41 residues pruned to eliminate duplicates Z: 31 34.781 1.971 0.867 0.776 1.000 0.700 CB 1.353 31 residues pruned to eliminate duplicates Z: 36 34.836 1.935 0.758 0.757 1.000 0.800 CB 1.377 36 residues pruned to eliminate duplicates Z: 35 39.922 1.961 0.969 0.819 1.000 0.824 CB 1.344 35 residues pruned to eliminate duplicates Z: 34 41.501 1.970 1.046 0.816 1.000 0.727 CB 1.361 34 residues pruned to eliminate duplicates Z: 38 31.557 1.909 0.848 0.710 0.973 0.703 CB 1.249 38 residues pruned to eliminate duplicates Z: 40 39.054 1.950 0.970 0.758 1.000 0.795 CB 1.294 40 residues pruned to eliminate duplicates Z: 48 35.231 1.915 0.813 0.743 1.000 0.681 CB 1.191 48 residues pruned to eliminate duplicates Z: 45 36.725 1.901 0.850 0.709 0.977 0.705 CB 1.332 48 residues pruned to eliminate duplicates Z: 19 30.498 1.862 1.009 0.918 1.000 0.833 CB 1.355 19 residues pruned to eliminate duplicates Z: 42 39.201 1.932 0.969 0.751 0.976 0.829 CB 1.319 42 residues pruned to eliminate duplicates Z: 41 37.440 1.941 0.848 0.764 1.000 0.700 CB 1.306 41 residues pruned to eliminate duplicates Z: 35 38.847 1.953 0.992 0.788 0.971 0.735 CB 1.370 35 residues pruned to eliminate duplicates Z: 17 20.064 1.907 0.767 0.844 0.938 0.750 CB 1.181 17 residues pruned to eliminate duplicates Z: 19 21.682 1.974 0.691 0.757 1.000 0.889 CB 1.218 19 residues pruned to eliminate duplicates Z: 16 20.737 1.994 0.620 0.909 1.000 0.867 CB 1.176 16 residues pruned to eliminate duplicates Z: 15 20.788 2.005 0.717 0.917 1.000 0.857 CB 1.139 15 residues pruned to eliminate duplicates Z: 35 30.847 1.930 0.750 0.802 1.000 0.853 CB 1.204 35 residues pruned to eliminate duplicates Z: 16 19.025 1.992 0.468 0.928 1.000 0.933 CB 1.176 16 residues pruned to eliminate duplicates Z: 16 22.280 1.924 0.713 0.908 1.000 0.933 CB 1.240 17 residues pruned to eliminate duplicates Z: 17 24.155 1.924 0.864 0.903 1.000 0.875 CB 1.201 16 residues pruned to eliminate duplicates Z: 16 23.601 2.016 0.776 0.905 1.000 0.933 CB 1.212 16 residues pruned to eliminate duplicates Z: 17 21.823 1.978 0.770 0.837 0.938 0.750 CB 1.243 17 residues pruned to eliminate duplicates Z: 20 20.836 1.909 0.768 0.746 1.000 0.632 CB 1.137 20 residues pruned to eliminate duplicates Z: 17 23.105 1.918 0.769 0.889 1.000 0.812 CB 1.225 17 residues pruned to eliminate duplicates Z: 35 32.010 1.930 0.802 0.798 1.000 0.794 CB 1.215 35 residues pruned to eliminate duplicates Z: 37 30.387 1.872 0.828 0.787 1.000 0.833 CB 1.150 37 residues pruned to eliminate duplicates Z: 23 21.033 1.894 0.687 0.722 1.000 0.727 CB 1.149 23 residues pruned to eliminate duplicates Z: 19 22.153 1.936 0.731 0.755 1.000 0.778 CB 1.241 19 residues pruned to eliminate duplicates Z: 20 21.690 1.927 0.764 0.749 0.947 0.789 CB 1.237 20 residues pruned to eliminate duplicates Z: 36 32.012 1.920 0.711 0.806 1.000 0.800 CB 1.262 36 residues pruned to eliminate duplicates Z: 35 30.416 1.918 0.710 0.804 1.000 0.853 CB 1.220 35 residues pruned to eliminate duplicates Z: 36 31.830 1.894 0.753 0.816 1.000 0.714 CB 1.231 36 residues pruned to eliminate duplicates Z: 36 35.647 1.922 0.851 0.817 1.000 0.800 CB 1.286 36 residues pruned to eliminate duplicates Z: 18 28.310 1.857 0.899 0.902 1.000 0.765 CB 1.389 18 residues pruned to eliminate duplicates Z: 33 28.360 1.947 0.724 0.781 0.969 0.719 CB 1.203 33 residues pruned to eliminate duplicates Z: 14 23.903 1.959 0.795 0.922 1.000 1.000 CB 1.325 14 residues pruned to eliminate duplicates Z: 34 28.799 1.880 0.874 0.798 0.939 0.606 CB 1.167 34 residues pruned to eliminate duplicates Z: 19 24.708 1.837 0.637 0.920 1.000 0.833 CB 1.364 19 residues pruned to eliminate duplicates Z: 14 28.829 1.984 1.012 0.838 1.000 0.769 CB 1.497 14 residues pruned to eliminate duplicates Z: 34 29.915 1.932 0.661 0.803 0.970 0.818 CB 1.285 34 residues pruned to eliminate duplicates Z: 14 24.153 1.970 0.713 0.911 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 15 25.045 1.944 0.691 0.916 1.000 1.000 CB 1.438 15 residues pruned to eliminate duplicates Z: 34 29.239 1.921 0.665 0.810 0.939 0.727 CB 1.293 34 residues pruned to eliminate duplicates Z: 19 26.327 1.827 0.987 0.884 1.000 0.889 CB 1.236 19 residues pruned to eliminate duplicates Z: 15 24.488 1.871 1.081 0.866 1.000 0.857 CB 1.231 15 residues pruned to eliminate duplicates Z: 34 29.827 1.918 0.840 0.798 0.939 0.727 CB 1.207 34 residues pruned to eliminate duplicates Z: 8 8.615 1.879 0.584 0.635 0.714 0.714 CB 1.349 8 residues pruned to eliminate duplicates Z: 17 9.618 1.667 0.301 0.399 0.938 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 6 5.159 1.558 0.585 0.319 0.800 0.400 O 1.425 6 residues pruned to eliminate duplicates Z: 14 7.515 1.684 0.588 0.413 0.923 0.615 CB 0.925 14 residues pruned to eliminate duplicates Z: 15 10.298 1.747 0.539 0.445 1.000 0.643 CB 1.083 17 residues pruned to eliminate duplicates Z: 6 3.157 1.247 0.782 0.473 1.000 0.800 CB 0.653 6 residues pruned to eliminate duplicates Z: 15 9.538 1.614 0.718 0.511 0.857 0.714 CB 1.060 16 residues pruned to eliminate duplicates Z: 9 8.209 1.552 0.338 0.643 1.000 0.750 CA 1.223 6 residues pruned to eliminate duplicates Z: 9 7.066 1.541 0.176 0.611 1.000 0.750 CA 1.241 9 residues pruned to eliminate duplicates Z: 18 12.222 1.680 0.448 0.525 1.000 0.765 CB 1.190 24 residues pruned to eliminate duplicates Z: 6 3.404 1.275 0.254 0.587 0.800 0.400 O 1.094 6 residues pruned to eliminate duplicates Z: 17 12.408 1.728 0.440 0.475 1.000 0.562 CB 1.279 17 residues pruned to eliminate duplicates Z: 6 9.598 1.624 0.473 0.858 1.000 0.800 N 1.321 6 residues pruned to eliminate duplicates 442 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 6 D: 7 E: 30 F: 64 G: 17 H: 24 I: 74 J: 33 K: 13 L: 10 M: 52 N: 46 O: 9 P: 19 Q: 17 CC for partial structure against native data = 42.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.497, Connect. = 0.719 for dens.mod. cycle 1 = 0.299, Contrast = 0.569, Connect. = 0.743 for dens.mod. cycle 2 = 0.299, Contrast = 0.670, Connect. = 0.769 for dens.mod. cycle 3 = 0.299, Contrast = 0.681, Connect. = 0.769 for dens.mod. cycle 4 = 0.299, Contrast = 0.689, Connect. = 0.771 for dens.mod. cycle 5 = 0.299, Contrast = 0.692, Connect. = 0.772 for dens.mod. cycle 6 = 0.299, Contrast = 0.695, Connect. = 0.773 for dens.mod. cycle 7 = 0.299, Contrast = 0.696, Connect. = 0.774 for dens.mod. cycle 8 = 0.299, Contrast = 0.696, Connect. = 0.775 for dens.mod. cycle 9 = 0.299, Contrast = 0.696, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1789 peaks > 0.5 sigma used to seed fragment search Space for about 738 unique residues taking solvent into account 458 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 19.619 1.770 0.351 0.849 1.000 0.864 CB 1.297 B: 15 26.071 2.049 0.648 0.923 1.000 0.857 CB 1.450 C: 24 21.424 1.784 0.461 0.848 1.000 0.826 CB 1.271 23 residues pruned to eliminate duplicates D: 13 18.397 1.722 1.103 0.896 0.917 0.583 CB 1.146 E: 16 25.283 1.950 0.716 0.902 1.000 0.933 CB 1.392 15 residues pruned to eliminate duplicates F: 14 27.361 2.055 0.800 0.939 1.000 0.769 CB 1.425 15 residues pruned to eliminate duplicates G: 13 20.217 1.727 1.037 0.911 1.000 0.750 CB 1.176 13 residues pruned to eliminate duplicates H: 15 24.222 2.029 0.684 0.920 0.929 0.857 CB 1.436 15 residues pruned to eliminate duplicates I: 27 28.484 2.087 0.382 0.843 0.962 0.769 CB 1.501 J: 16 18.015 2.116 0.032 0.852 1.000 0.867 CB 1.575 16 residues pruned to eliminate duplicates K: 11 12.718 1.845 0.362 0.850 0.900 0.800 CB 1.318 L: 15 28.266 1.945 0.915 0.928 1.000 0.857 CB 1.421 15 residues pruned to eliminate duplicates M: 19 25.199 1.825 0.740 0.922 1.000 0.889 CB 1.315 N: 15 25.605 1.938 0.677 0.893 1.000 0.714 CB 1.511 O: 18 21.525 1.866 0.492 0.881 0.941 0.882 CB 1.443 18 residues pruned to eliminate duplicates P: 27 26.824 2.033 0.391 0.832 0.962 0.846 CB 1.453 27 residues pruned to eliminate duplicates Q: 12 16.151 1.743 1.008 0.894 0.909 0.545 CB 1.098 12 residues pruned to eliminate duplicates R: 26 30.725 2.052 0.755 0.847 0.960 0.640 CB 1.319 27 residues pruned to eliminate duplicates S: 12 20.256 1.737 0.838 0.878 1.000 0.545 CB 1.388 11 residues pruned to eliminate duplicates T: 20 26.898 1.810 0.818 0.902 0.947 0.842 CB 1.412 19 residues pruned to eliminate duplicates U: 13 25.965 2.171 0.435 0.917 1.000 0.833 CB 1.697 13 residues pruned to eliminate duplicates V: 25 31.300 2.071 0.558 0.898 0.958 0.875 CB 1.479 25 residues pruned to eliminate duplicates W: 15 13.856 1.854 0.391 0.901 1.000 0.929 CB 1.025 X: 12 18.969 1.757 1.078 0.913 0.909 0.909 CB 1.220 12 residues pruned to eliminate duplicates Y: 28 31.998 2.018 0.649 0.872 0.963 0.741 CB 1.400 26 residues pruned to eliminate duplicates Z: 14 25.874 2.004 0.777 0.895 0.923 0.692 CB 1.565 14 residues pruned to eliminate duplicates Z: 13 13.783 1.843 0.588 0.855 0.917 0.917 CB 1.094 Z: 58 24.420 1.868 0.580 0.437 0.912 0.526 CB 1.282 11 residues pruned to eliminate duplicates Z: 27 34.743 2.048 0.662 0.854 1.000 0.731 CB 1.478 27 residues pruned to eliminate duplicates Z: 13 20.687 1.719 0.961 0.925 1.000 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 16 24.694 1.845 0.842 0.871 0.933 0.733 CB 1.466 15 residues pruned to eliminate duplicates Z: 16 22.969 1.812 0.788 0.878 1.000 0.867 CB 1.328 16 residues pruned to eliminate duplicates Z: 24 17.108 1.867 0.473 0.581 0.913 0.696 CB 1.314 Z: 11 19.034 1.883 0.747 0.880 1.000 0.800 CB 1.326 11 residues pruned to eliminate duplicates Z: 24 20.589 1.780 0.391 0.867 0.957 0.783 CB 1.325 24 residues pruned to eliminate duplicates Z: 26 30.553 2.052 0.764 0.842 0.960 0.640 CB 1.310 26 residues pruned to eliminate duplicates Z: 19 20.783 1.845 0.428 0.855 0.944 0.889 CB 1.453 Z: 26 25.642 2.051 0.313 0.830 0.960 0.760 CB 1.490 26 residues pruned to eliminate duplicates Z: 15 23.305 1.962 0.562 0.900 1.000 0.857 CB 1.452 15 residues pruned to eliminate duplicates Z: 7 12.520 1.892 0.379 0.889 1.000 0.833 CB 1.410 Z: 16 23.234 1.858 0.650 0.905 1.000 0.867 CB 1.393 16 residues pruned to eliminate duplicates Z: 15 28.182 1.968 0.729 0.912 1.000 1.000 CA 1.568 15 residues pruned to eliminate duplicates Z: 10 14.834 1.955 0.455 0.889 1.000 0.778 CB 1.251 10 residues pruned to eliminate duplicates Z: 16 22.203 1.784 0.869 0.914 0.933 0.800 CB 1.303 17 residues pruned to eliminate duplicates Z: 35 15.158 1.877 0.462 0.398 0.853 0.588 CB 1.237 35 residues pruned to eliminate duplicates Z: 7 4.613 1.647 0.438 0.548 0.667 0.500 CA 1.138 Z: 16 25.127 1.882 0.645 0.884 1.000 0.867 N 1.513 16 residues pruned to eliminate duplicates Z: 15 22.792 2.047 0.487 0.895 1.000 0.786 CB 1.435 15 residues pruned to eliminate duplicates Z: 16 28.958 1.885 1.077 0.927 1.000 0.867 CB 1.338 Z: 38 21.383 1.910 0.717 0.495 0.919 0.486 CB 1.173 8 residues pruned to eliminate duplicates Z: 7 10.787 1.884 0.739 0.817 0.833 0.833 CB 1.225 7 residues pruned to eliminate duplicates Z: 31 12.952 1.863 0.429 0.401 0.833 0.433 CB 1.182 31 residues pruned to eliminate duplicates Z: 8 14.751 2.094 0.362 0.866 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 32 20.530 1.882 0.738 0.593 0.871 0.710 CB 1.184 24 residues pruned to eliminate duplicates Z: 20 27.190 1.820 0.727 0.879 1.000 0.789 CB 1.439 20 residues pruned to eliminate duplicates Z: 17 21.955 1.894 0.588 0.917 1.000 0.938 CB 1.287 19 residues pruned to eliminate duplicates Z: 10 14.476 1.857 0.380 0.885 1.000 0.889 CB 1.359 10 residues pruned to eliminate duplicates Z: 17 12.987 1.736 0.627 0.674 0.875 0.625 CB 1.119 Z: 18 19.082 1.860 0.367 0.899 1.000 0.882 CB 1.302 18 residues pruned to eliminate duplicates Z: 9 13.866 1.932 0.299 0.880 1.000 0.875 CB 1.416 9 residues pruned to eliminate duplicates Z: 16 23.959 1.902 0.568 0.918 1.000 0.933 CB 1.463 15 residues pruned to eliminate duplicates Z: 17 26.394 1.857 0.784 0.910 1.000 0.938 CB 1.412 17 residues pruned to eliminate duplicates Z: 27 29.001 2.069 0.401 0.831 0.962 0.769 CB 1.533 27 residues pruned to eliminate duplicates Z: 20 13.021 1.743 0.859 0.539 0.789 0.579 CB 1.124 20 residues pruned to eliminate duplicates Z: 14 12.836 1.917 0.536 0.391 0.923 0.538 CB 1.469 Z: 14 20.550 1.977 0.694 0.895 0.923 0.846 CB 1.321 14 residues pruned to eliminate duplicates Z: 29 29.588 1.993 0.564 0.825 1.000 0.750 CB 1.354 29 residues pruned to eliminate duplicates Z: 16 17.891 2.147 0.046 0.852 0.933 0.933 CB 1.630 16 residues pruned to eliminate duplicates Z: 13 8.476 1.921 0.571 0.417 0.750 0.583 CB 1.179 13 residues pruned to eliminate duplicates Z: 18 24.437 1.875 0.563 0.928 1.000 1.000 CB 1.417 18 residues pruned to eliminate duplicates Z: 25 30.860 2.090 0.607 0.898 0.958 0.958 CB 1.399 25 residues pruned to eliminate duplicates Z: 15 27.228 1.959 0.872 0.905 1.000 0.786 CB 1.412 15 residues pruned to eliminate duplicates Z: 6 7.465 1.751 0.573 0.594 1.000 0.800 CB 1.108 Z: 13 13.844 1.875 0.403 0.817 1.000 0.667 CB 1.154 13 residues pruned to eliminate duplicates Z: 27 30.697 2.068 0.476 0.868 1.000 0.808 CB 1.442 27 residues pruned to eliminate duplicates Z: 16 20.205 1.846 0.712 0.853 0.867 0.667 CB 1.408 16 residues pruned to eliminate duplicates Z: 18 25.071 1.763 0.788 0.899 1.000 0.882 CB 1.379 18 residues pruned to eliminate duplicates Z: 21 12.668 1.620 0.621 0.578 0.900 0.600 CB 1.112 20 residues pruned to eliminate duplicates Z: 9 20.480 1.969 0.849 0.899 1.000 0.875 CB 1.421 9 residues pruned to eliminate duplicates Z: 14 22.435 1.960 0.518 0.917 1.000 0.846 CB 1.476 14 residues pruned to eliminate duplicates Z: 16 14.589 1.808 0.585 0.872 0.933 0.867 CB 1.027 15 residues pruned to eliminate duplicates Z: 18 8.272 1.726 0.591 0.409 0.765 0.529 CB 1.051 6 residues pruned to eliminate duplicates Z: 9 14.309 1.951 0.253 0.893 1.000 1.000 CB 1.485 9 residues pruned to eliminate duplicates Z: 16 20.418 2.085 0.277 0.869 0.933 0.933 CB 1.549 16 residues pruned to eliminate duplicates Z: 49 22.031 1.894 0.615 0.454 0.833 0.521 CB 1.308 37 residues pruned to eliminate duplicates Z: 9 4.085 1.625 -0.071 0.458 0.750 0.375 CB 1.331 7 residues pruned to eliminate duplicates Z: 25 35.495 2.092 0.764 0.893 0.958 0.875 CB 1.471 26 residues pruned to eliminate duplicates Z: 16 16.191 1.781 0.703 0.783 0.867 0.600 CB 1.240 13 residues pruned to eliminate duplicates Z: 19 28.379 1.812 0.846 0.908 1.000 0.833 CB 1.421 19 residues pruned to eliminate duplicates Z: 26 32.903 2.097 0.577 0.887 1.000 0.680 CB 1.435 26 residues pruned to eliminate duplicates Z: 15 20.488 1.959 0.378 0.927 1.000 0.929 CB 1.421 15 residues pruned to eliminate duplicates Z: 10 9.448 1.629 0.350 0.824 1.000 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 11 18.147 1.874 0.841 0.910 1.000 0.900 CB 1.179 11 residues pruned to eliminate duplicates Z: 16 24.892 1.901 1.183 0.895 0.867 0.733 CB 1.281 15 residues pruned to eliminate duplicates Z: 9 14.732 1.912 0.517 0.844 1.000 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 40 19.140 1.934 0.554 0.414 0.872 0.564 CB 1.280 40 residues pruned to eliminate duplicates Z: 10 15.594 1.832 0.483 0.899 1.000 0.889 CB 1.367 10 residues pruned to eliminate duplicates Z: 6 13.212 1.949 0.360 0.821 1.000 1.000 CB 1.688 Z: 25 21.729 1.887 0.824 0.596 0.917 0.708 CB 1.283 25 residues pruned to eliminate duplicates Z: 14 10.753 1.550 0.475 0.742 0.923 0.462 CB 1.138 14 residues pruned to eliminate duplicates Z: 9 5.047 1.715 0.121 0.464 0.750 0.500 CB 1.283 Z: 10 19.448 1.989 0.636 0.913 1.000 0.889 CB 1.409 10 residues pruned to eliminate duplicates Z: 15 23.448 1.952 0.564 0.932 1.000 0.929 CB 1.433 15 residues pruned to eliminate duplicates Z: 9 18.553 2.031 0.839 0.848 0.875 0.625 CB 1.489 9 residues pruned to eliminate duplicates Z: 37 20.296 1.954 0.507 0.497 0.861 0.667 CB 1.337 37 residues pruned to eliminate duplicates Z: 19 29.465 1.837 0.887 0.934 1.000 0.944 CB 1.396 19 residues pruned to eliminate duplicates Z: 8 10.685 1.660 0.918 0.776 0.714 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 38 23.092 1.951 0.563 0.487 0.919 0.622 CB 1.372 40 residues pruned to eliminate duplicates Z: 24 11.912 1.841 0.549 0.489 0.739 0.348 CB 1.192 24 residues pruned to eliminate duplicates Z: 17 34.216 1.927 1.060 0.927 1.000 0.812 CB 1.510 17 residues pruned to eliminate duplicates Z: 16 18.211 1.790 0.673 0.837 0.933 0.600 CB 1.258 16 residues pruned to eliminate duplicates Z: 16 23.671 1.941 0.363 0.933 1.000 0.933 CB 1.612 16 residues pruned to eliminate duplicates Z: 8 10.514 2.023 0.012 0.862 1.000 0.571 CB 1.425 8 residues pruned to eliminate duplicates Z: 8 14.148 1.696 0.918 0.878 1.000 1.000 CA 1.193 9 residues pruned to eliminate duplicates Z: 16 23.738 1.857 0.693 0.868 1.000 0.867 CB 1.425 16 residues pruned to eliminate duplicates Z: 22 21.152 1.903 0.514 0.838 0.905 0.667 CB 1.323 22 residues pruned to eliminate duplicates Z: 25 27.261 2.055 0.438 0.906 0.958 0.958 CB 1.398 25 residues pruned to eliminate duplicates Z: 9 10.792 1.574 0.570 0.869 1.000 0.875 CB 1.128 9 residues pruned to eliminate duplicates Z: 17 25.662 1.791 1.133 0.873 1.000 0.625 CB 1.223 17 residues pruned to eliminate duplicates Z: 10 12.587 1.668 0.637 0.797 1.000 1.000 CB 1.185 Z: 6 9.385 1.568 0.846 0.846 0.800 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 59 24.031 1.872 0.517 0.507 0.879 0.517 CB 1.255 56 residues pruned to eliminate duplicates Z: 10 11.664 1.665 0.625 0.893 1.000 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 13 12.840 1.605 0.634 0.868 1.000 0.750 CB 1.033 13 residues pruned to eliminate duplicates Z: 25 19.294 1.872 0.723 0.550 0.917 0.667 CB 1.268 25 residues pruned to eliminate duplicates Z: 16 22.572 1.862 0.560 0.914 1.000 0.867 CB 1.419 16 residues pruned to eliminate duplicates Z: 10 16.160 1.908 0.635 0.864 1.000 0.778 CB 1.266 10 residues pruned to eliminate duplicates Z: 13 11.381 1.886 0.783 0.468 0.833 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 11 18.472 1.889 0.750 0.884 1.000 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 21 18.071 1.833 0.602 0.715 0.950 0.850 CB 1.192 16 residues pruned to eliminate duplicates Z: 14 10.967 1.816 0.899 0.872 0.769 0.385 CB 0.836 14 residues pruned to eliminate duplicates Z: 13 18.781 1.779 0.809 0.881 0.917 0.833 CB 1.330 13 residues pruned to eliminate duplicates Z: 7 2.572 1.704 0.214 0.249 0.667 0.500 CB 1.016 Z: 26 30.864 2.029 0.653 0.828 1.000 0.680 CB 1.386 26 residues pruned to eliminate duplicates Z: 7 4.539 1.226 1.001 0.680 0.833 0.500 N 0.768 Z: 15 15.393 1.782 0.603 0.814 0.929 0.714 CB 1.181 15 residues pruned to eliminate duplicates Z: 20 15.373 1.824 0.740 0.552 0.895 0.684 CB 1.180 20 residues pruned to eliminate duplicates Z: 7 2.382 1.601 0.140 0.355 0.667 0.500 CB 0.935 Z: 26 15.844 1.800 0.545 0.547 0.880 0.560 CB 1.236 26 residues pruned to eliminate duplicates Z: 8 9.852 1.946 0.610 0.889 1.000 1.000 CB 0.856 Z: 9 9.546 1.877 0.204 0.757 0.875 0.625 CA 1.358 9 residues pruned to eliminate duplicates Z: 10 5.548 1.578 0.326 0.309 0.889 0.333 CB 1.229 9 residues pruned to eliminate duplicates Z: 21 11.670 1.795 0.562 0.517 0.850 0.600 CB 1.077 21 residues pruned to eliminate duplicates Z: 14 17.358 1.922 0.513 0.901 1.000 0.846 CB 1.182 14 residues pruned to eliminate duplicates Z: 19 26.104 1.829 0.699 0.876 1.000 0.778 CB 1.439 19 residues pruned to eliminate duplicates Z: 9 16.072 1.750 0.778 0.885 1.000 0.875 CB 1.318 Z: 23 18.773 1.917 0.439 0.617 0.955 0.727 CB 1.360 23 residues pruned to eliminate duplicates Z: 17 15.951 1.786 0.613 0.844 0.875 0.688 CB 1.177 17 residues pruned to eliminate duplicates Z: 15 14.887 1.836 0.991 0.934 1.000 0.286 CB 0.759 15 residues pruned to eliminate duplicates Z: 16 16.753 1.799 0.477 0.898 1.000 0.533 CB 1.165 16 residues pruned to eliminate duplicates Z: 9 12.309 1.920 0.492 0.867 0.875 0.875 CB 1.270 9 residues pruned to eliminate duplicates Z: 18 18.709 1.881 0.943 0.865 0.882 0.529 CB 1.031 18 residues pruned to eliminate duplicates Z: 14 11.666 1.729 0.435 0.821 0.846 0.615 CB 1.167 14 residues pruned to eliminate duplicates Z: 9 7.525 1.716 0.550 0.546 0.875 0.750 CB 1.093 7 residues pruned to eliminate duplicates Z: 11 21.250 1.893 0.617 0.922 1.000 1.000 CA 1.544 11 residues pruned to eliminate duplicates Z: 7 10.593 1.958 1.231 0.901 1.000 1.000 CB 0.706 7 residues pruned to eliminate duplicates Z: 11 4.990 1.589 0.209 0.478 0.800 0.700 CB 1.050 9 residues pruned to eliminate duplicates Z: 13 12.998 1.727 0.630 0.603 1.000 0.667 CB 1.209 13 residues pruned to eliminate duplicates Z: 7 11.826 1.730 0.636 0.679 1.000 1.000 O 1.447 7 residues pruned to eliminate duplicates 6 1.888 1.636 0.149 0.284 0.400 0.400 CB 1.431 ? Z: 6 5.592 1.633 0.264 0.867 1.000 0.400 CB 0.887 Z: 18 25.892 1.901 0.686 0.901 1.000 0.941 CB 1.398 18 residues pruned to eliminate duplicates Z: 7 9.049 1.728 0.755 0.663 0.833 0.833 CB 1.257 Z: 10 13.644 1.779 0.643 0.595 1.000 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 15 9.265 1.762 0.614 0.565 0.786 0.357 CB 1.040 15 residues pruned to eliminate duplicates Z: 8 11.736 1.764 0.585 0.874 1.000 1.000 CB 1.155 9 residues pruned to eliminate duplicates Z: 6 4.297 1.578 0.600 0.514 0.800 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 15 14.399 1.709 0.421 0.876 1.000 0.929 CB 1.151 Z: 12 18.962 1.821 0.743 0.876 1.000 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 23 23.318 1.832 0.668 0.876 0.955 0.909 CB 1.239 24 residues pruned to eliminate duplicates Z: 11 15.113 1.695 0.668 0.846 0.900 0.800 CB 1.396 10 residues pruned to eliminate duplicates Z: 18 28.222 1.867 0.764 0.881 1.000 0.882 CB 1.505 18 residues pruned to eliminate duplicates Z: 10 22.285 1.981 0.893 0.900 1.000 0.889 CB 1.415 10 residues pruned to eliminate duplicates Z: 26 30.416 2.053 0.630 0.877 0.960 0.840 CB 1.374 26 residues pruned to eliminate duplicates Z: 17 17.332 1.711 0.636 0.849 1.000 0.750 CB 1.148 15 residues pruned to eliminate duplicates Z: 11 18.192 1.902 0.479 0.884 1.000 0.900 CB 1.477 11 residues pruned to eliminate duplicates Z: 8 7.702 1.483 0.617 0.858 0.857 0.571 CB 1.042 Z: 9 7.931 1.634 0.515 0.667 1.000 0.750 CB 0.971 Z: 12 11.804 1.677 0.540 0.906 0.909 0.636 CB 1.078 11 residues pruned to eliminate duplicates Z: 8 8.398 1.770 0.634 0.680 1.000 0.857 CB 0.930 8 residues pruned to eliminate duplicates Z: 13 16.465 1.668 1.027 0.865 1.000 0.583 CB 1.030 13 residues pruned to eliminate duplicates Z: 13 16.074 2.033 0.881 0.514 0.833 0.750 CB 1.436 13 residues pruned to eliminate duplicates Z: 17 22.646 1.788 0.654 0.925 1.000 0.938 CB 1.342 17 residues pruned to eliminate duplicates Z: 40 19.064 1.861 0.681 0.463 0.769 0.513 CB 1.317 40 residues pruned to eliminate duplicates Z: 9 5.891 1.724 0.630 0.271 0.750 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 15 22.660 1.925 0.559 0.939 1.000 1.000 CB 1.403 15 residues pruned to eliminate duplicates Z: 8 11.285 1.957 0.205 0.788 1.000 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 16 15.117 1.908 0.415 0.899 1.000 0.867 CB 1.033 16 residues pruned to eliminate duplicates Z: 11 11.726 1.845 0.412 0.813 0.800 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 10 4.468 1.538 0.248 0.391 0.778 0.444 CB 1.120 Z: 6 3.882 1.552 0.254 0.836 1.000 0.600 CB 0.668 Z: 15 14.071 1.715 0.500 0.836 0.929 0.643 CB 1.179 15 residues pruned to eliminate duplicates Z: 16 24.712 1.828 0.738 0.903 1.000 0.867 CB 1.432 16 residues pruned to eliminate duplicates Z: 12 8.141 1.573 0.225 0.812 0.818 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 18 10.126 1.933 0.507 0.286 0.765 0.529 CB 1.403 18 residues pruned to eliminate duplicates Z: 7 6.743 1.603 0.605 0.484 0.833 0.667 N 1.305 Z: 11 7.865 1.597 0.361 0.617 0.900 0.700 CB 1.138 11 residues pruned to eliminate duplicates Z: 7 3.680 1.565 0.704 0.368 0.500 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 18 25.616 1.825 0.892 0.918 1.000 0.765 CB 1.269 18 residues pruned to eliminate duplicates Z: 26 19.784 1.921 0.510 0.755 0.880 0.600 CB 1.235 26 residues pruned to eliminate duplicates Z: 16 13.302 1.642 0.360 0.908 1.000 0.800 CB 1.092 13 residues pruned to eliminate duplicates Z: 10 3.577 1.486 0.308 0.748 1.000 0.778 CB 0.492 Z: 40 16.951 1.877 0.687 0.388 0.795 0.513 CB 1.213 40 residues pruned to eliminate duplicates Z: 18 21.519 1.894 0.462 0.889 1.000 1.000 CB 1.357 18 residues pruned to eliminate duplicates Z: 7 4.041 1.900 0.715 0.665 0.667 0.500 CB 0.652 4 residues pruned to eliminate duplicates Z: 7 9.446 1.866 0.873 0.786 1.000 1.000 CB 0.858 7 residues pruned to eliminate duplicates Z: 19 29.224 1.930 1.001 0.769 1.000 0.889 CB 1.405 18 residues pruned to eliminate duplicates Z: 18 11.080 1.761 0.621 0.738 0.647 0.294 CB 1.175 18 residues pruned to eliminate duplicates Z: 8 18.273 1.833 0.915 0.861 1.000 0.714 CB 1.447 16 residues pruned to eliminate duplicates Z: 9 8.850 1.585 0.554 0.850 1.000 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 18 23.122 1.866 0.600 0.921 0.941 0.824 CB 1.405 18 residues pruned to eliminate duplicates Z: 16 15.655 2.000 0.208 0.654 0.933 0.733 CB 1.554 16 residues pruned to eliminate duplicates Z: 18 27.191 1.888 0.948 0.901 1.000 0.765 CB 1.280 18 residues pruned to eliminate duplicates Z: 6 2.899 1.457 0.119 0.656 0.600 0.400 N 1.147 6 residues pruned to eliminate duplicates Z: 12 16.136 1.737 0.569 0.938 1.000 1.000 CB 1.241 12 residues pruned to eliminate duplicates Z: 30 12.507 1.709 0.582 0.459 0.793 0.586 CB 1.129 30 residues pruned to eliminate duplicates Z: 23 25.029 1.858 0.630 0.907 1.000 0.909 CB 1.253 23 residues pruned to eliminate duplicates Z: 13 7.118 1.462 0.743 0.569 0.750 0.333 CB 1.006 13 residues pruned to eliminate duplicates Z: 9 12.708 1.928 0.962 0.910 1.000 1.000 CB 0.842 9 residues pruned to eliminate duplicates Z: 9 12.749 1.756 0.622 0.847 1.000 0.750 CB 1.175 9 residues pruned to eliminate duplicates Z: 10 5.326 1.685 0.369 0.340 0.667 0.444 N 1.374 7 residues pruned to eliminate duplicates Z: 8 6.224 1.822 0.499 0.781 1.000 0.714 CB 0.672 8 residues pruned to eliminate duplicates Z: 14 22.382 1.932 0.727 0.908 1.000 0.923 CB 1.321 14 residues pruned to eliminate duplicates Z: 15 14.217 1.888 0.388 0.912 1.000 1.000 CB 1.027 15 residues pruned to eliminate duplicates Z: 30 23.173 1.865 0.619 0.609 0.966 0.655 CB 1.332 22 residues pruned to eliminate duplicates Z: 9 17.639 1.966 0.620 0.892 1.000 1.000 CB 1.407 9 residues pruned to eliminate duplicates Z: 20 13.776 1.824 0.566 0.462 1.000 0.474 CB 1.150 20 residues pruned to eliminate duplicates Z: 14 9.014 1.661 0.717 0.471 0.769 0.615 CB 1.174 7 residues pruned to eliminate duplicates Z: 11 4.039 1.663 0.327 0.726 0.900 0.600 CB 0.524 Z: 47 36.940 2.017 0.720 0.783 0.978 0.870 CB 1.251 46 residues pruned to eliminate duplicates Z: 6 4.381 1.639 0.389 0.438 0.800 0.600 O 1.147 6 residues pruned to eliminate duplicates Z: 6 3.475 1.469 0.326 0.749 1.000 0.800 CB 0.639 Z: 6 2.330 1.272 0.794 0.298 0.600 0.600 N 0.954 Z: 18 27.550 1.832 0.988 0.911 1.000 0.706 CB 1.300 18 residues pruned to eliminate duplicates Z: 17 14.279 1.763 0.547 0.811 0.938 0.688 CB 1.065 17 residues pruned to eliminate duplicates Z: 10 18.863 1.955 0.792 0.904 1.000 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 15 11.757 1.726 0.374 0.856 0.857 0.714 CB 1.140 15 residues pruned to eliminate duplicates Z: 17 11.536 1.821 0.279 0.852 0.938 0.688 CB 0.977 17 residues pruned to eliminate duplicates Z: 11 12.012 1.693 0.450 0.859 0.900 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 15 16.546 1.796 0.530 0.737 1.000 0.714 CA 1.301 15 residues pruned to eliminate duplicates Z: 8 2.883 1.442 0.518 0.235 0.571 0.429 N 1.185 Z: 10 8.116 1.839 0.668 0.731 0.889 0.778 CB 0.806 10 residues pruned to eliminate duplicates Z: 7 9.629 2.038 0.299 0.843 1.000 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 15 14.979 1.907 0.567 0.894 1.000 0.786 CB 0.961 15 residues pruned to eliminate duplicates Z: 9 7.415 1.838 0.418 0.823 1.000 0.625 CB 0.760 9 residues pruned to eliminate duplicates Z: 8 8.572 1.742 0.505 0.768 0.857 0.857 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 6.647 1.780 0.275 0.839 0.800 0.800 CB 1.223 6 residues pruned to eliminate duplicates Z: 10 7.105 1.589 0.021 0.879 1.000 0.778 CB 1.059 10 residues pruned to eliminate duplicates Z: 12 21.832 1.931 0.940 0.882 1.000 0.818 CB 1.272 12 residues pruned to eliminate duplicates Z: 9 3.960 1.521 1.008 0.267 0.625 0.250 CB 0.957 Z: 14 16.422 1.905 0.854 0.454 0.923 0.615 CB 1.465 14 residues pruned to eliminate duplicates Z: 8 10.662 1.981 1.161 0.904 1.000 1.000 CB 0.670 8 residues pruned to eliminate duplicates Z: 29 18.073 1.807 0.361 0.695 0.929 0.750 CB 1.252 29 residues pruned to eliminate duplicates 8 1.748 1.545 0.133 0.330 0.571 0.286 CB 0.795 ? Z: 15 13.153 1.668 0.500 0.843 0.929 0.643 CB 1.127 15 residues pruned to eliminate duplicates Z: 7 11.601 1.714 0.836 0.692 1.000 0.667 O 1.263 Z: 7 4.161 1.399 0.129 0.857 1.000 0.667 CB 0.792 Z: 13 3.980 1.548 0.510 0.360 0.667 0.333 CB 0.858 Z: 16 7.857 1.670 0.385 0.319 0.867 0.400 CB 1.235 10 residues pruned to eliminate duplicates Z: 6 3.446 1.505 0.403 0.294 0.800 0.400 N 1.148 Z: 6 2.813 1.265 0.460 0.297 1.000 0.400 CB 0.855 Z: 11 8.741 1.522 0.608 0.462 1.000 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 32 18.382 1.885 0.594 0.435 0.839 0.484 CB 1.401 28 residues pruned to eliminate duplicates Z: 13 18.329 1.679 0.872 0.875 1.000 0.917 CB 1.224 13 residues pruned to eliminate duplicates Z: 13 9.646 1.519 0.602 0.593 0.833 0.583 CB 1.256 13 residues pruned to eliminate duplicates Z: 25 11.916 1.621 0.398 0.546 0.875 0.500 CB 1.172 14 residues pruned to eliminate duplicates Z: 11 13.520 1.828 0.154 0.884 1.000 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 9 18.702 1.860 0.834 0.835 1.000 0.875 CB 1.452 9 residues pruned to eliminate duplicates Z: 27 25.733 1.891 0.510 0.856 0.962 0.769 CB 1.356 26 residues pruned to eliminate duplicates Z: 9 4.393 1.650 0.106 0.337 0.750 0.375 CB 1.356 Z: 12 19.442 1.808 0.943 0.905 1.000 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 14 14.038 1.708 0.370 0.870 1.000 0.769 CB 1.214 14 residues pruned to eliminate duplicates Z: 11 6.629 1.653 0.307 0.469 1.000 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 13 9.199 1.726 0.230 0.880 0.917 0.833 CB 0.989 13 residues pruned to eliminate duplicates Z: 8 2.898 1.423 0.692 0.317 0.714 0.286 N 0.780 8 residues pruned to eliminate duplicates Z: 15 16.808 1.852 0.357 0.915 0.929 0.714 CB 1.361 15 residues pruned to eliminate duplicates Z: 18 14.752 1.781 0.374 0.873 0.941 0.647 CB 1.131 18 residues pruned to eliminate duplicates Z: 8 9.970 1.677 0.394 0.890 1.000 1.000 CB 1.159 8 residues pruned to eliminate duplicates Z: 18 33.383 1.922 1.078 0.918 1.000 0.824 CB 1.429 18 residues pruned to eliminate duplicates Z: 14 7.167 1.633 0.190 0.482 0.923 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 7 4.167 1.545 0.360 0.277 1.000 0.333 CB 1.042 Z: 19 27.244 1.822 0.670 0.923 1.000 1.000 CB 1.483 19 residues pruned to eliminate duplicates Z: 9 6.749 1.517 0.501 0.693 0.875 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 8 9.509 1.619 0.567 0.603 1.000 0.714 CB 1.284 8 residues pruned to eliminate duplicates Z: 6 5.234 1.511 0.190 0.861 1.000 0.800 CB 0.957 7 residues pruned to eliminate duplicates Z: 9 17.157 1.977 0.714 0.862 0.875 0.750 CB 1.502 9 residues pruned to eliminate duplicates Z: 44 33.719 1.939 0.621 0.735 0.953 0.721 CB 1.389 44 residues pruned to eliminate duplicates Z: 21 23.504 1.957 0.548 0.866 0.950 0.700 CB 1.337 21 residues pruned to eliminate duplicates Z: 7 7.755 1.934 0.307 0.473 1.000 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 16 5.334 1.658 0.595 0.338 0.600 0.467 CB 1.036 16 residues pruned to eliminate duplicates Z: 16 9.040 1.595 0.777 0.485 0.800 0.533 CB 1.046 16 residues pruned to eliminate duplicates Z: 12 5.964 1.563 0.698 0.292 0.909 0.364 CB 0.941 12 residues pruned to eliminate duplicates Z: 40 28.836 1.970 0.573 0.714 0.949 0.769 CB 1.293 38 residues pruned to eliminate duplicates Z: 23 20.497 1.843 0.432 0.885 0.955 0.909 CB 1.252 23 residues pruned to eliminate duplicates Z: 10 4.979 1.592 0.878 0.744 0.778 0.333 CB 0.574 Z: 31 23.763 1.981 0.344 0.692 1.000 0.700 CB 1.366 31 residues pruned to eliminate duplicates Z: 17 15.359 1.687 0.596 0.878 1.000 0.812 CB 1.035 17 residues pruned to eliminate duplicates Z: 9 14.838 1.720 0.599 0.821 1.000 0.750 O 1.444 8 residues pruned to eliminate duplicates Z: 10 12.794 1.889 0.581 0.811 0.889 0.444 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 4.625 1.720 0.658 0.799 1.000 1.000 CB 0.558 6 residues pruned to eliminate duplicates Z: 9 15.480 1.717 0.817 0.887 1.000 1.000 CB 1.265 8 residues pruned to eliminate duplicates Z: 18 20.286 1.829 0.640 0.859 1.000 0.706 CB 1.207 18 residues pruned to eliminate duplicates Z: 10 12.941 1.742 0.627 0.567 1.000 0.889 CA 1.427 10 residues pruned to eliminate duplicates Z: 7 13.380 1.848 0.597 0.650 1.000 0.667 O 1.610 7 residues pruned to eliminate duplicates Z: 6 4.038 1.318 0.552 0.806 1.000 0.800 CB 0.676 Z: 15 12.711 1.701 0.546 0.877 0.929 0.643 CB 1.010 15 residues pruned to eliminate duplicates Z: 6 7.113 1.565 0.220 0.876 1.000 1.000 CB 1.210 6 residues pruned to eliminate duplicates Z: 8 15.990 1.779 0.907 0.835 1.000 0.714 CB 1.335 8 residues pruned to eliminate duplicates Z: 10 3.948 1.725 0.250 0.328 0.667 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 27 17.831 2.004 0.516 0.484 0.846 0.462 CB 1.383 30 residues pruned to eliminate duplicates Z: 31 14.557 1.907 0.550 0.429 0.800 0.667 CB 1.210 31 residues pruned to eliminate duplicates Z: 7 12.267 1.764 0.827 0.834 1.000 1.000 CB 1.164 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.377 1.518 0.562 0.331 1.000 0.375 CB 0.964 10 residues pruned to eliminate duplicates Z: 11 9.764 1.637 0.356 0.796 0.900 0.700 N 1.193 11 residues pruned to eliminate duplicates Z: 13 11.295 1.611 0.502 0.622 0.917 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 23 11.921 1.764 0.450 0.483 0.818 0.364 CB 1.235 23 residues pruned to eliminate duplicates Z: 13 11.319 1.643 0.631 0.815 0.917 0.750 CB 1.011 13 residues pruned to eliminate duplicates Z: 21 14.889 1.765 0.600 0.526 0.850 0.550 CB 1.351 21 residues pruned to eliminate duplicates Z: 12 8.494 1.557 0.381 0.800 0.909 0.727 CB 1.008 12 residues pruned to eliminate duplicates Z: 15 9.525 1.766 0.544 0.583 0.714 0.571 CB 1.206 15 residues pruned to eliminate duplicates Z: 19 11.500 1.726 0.570 0.589 0.833 0.556 CB 1.102 19 residues pruned to eliminate duplicates Z: 22 13.019 1.719 0.546 0.541 0.857 0.476 CB 1.199 22 residues pruned to eliminate duplicates Z: 17 12.093 1.737 0.439 0.632 0.938 0.688 CB 1.139 17 residues pruned to eliminate duplicates Z: 18 14.304 1.729 0.728 0.573 0.882 0.471 CB 1.226 17 residues pruned to eliminate duplicates Z: 14 11.413 1.592 0.494 0.710 0.923 0.538 CB 1.192 14 residues pruned to eliminate duplicates Z: 10 8.437 1.697 0.659 0.461 0.778 0.667 CB 1.336 Z: 10 6.931 1.437 0.276 0.583 1.000 0.556 O 1.163 8 residues pruned to eliminate duplicates Z: 6 3.987 1.500 0.973 0.315 0.800 0.200 CA 0.924 6 residues pruned to eliminate duplicates Z: 8 6.460 1.477 0.474 0.759 1.000 0.714 CB 0.891 6 residues pruned to eliminate duplicates Z: 6 5.081 1.587 0.301 0.756 1.000 1.000 CB 0.876 6 residues pruned to eliminate duplicates Z: 7 6.063 1.503 0.484 0.831 1.000 1.000 CB 0.833 6 residues pruned to eliminate duplicates Z: 9 6.998 1.515 0.308 0.838 1.000 0.750 CB 0.934 9 residues pruned to eliminate duplicates Z: 12 11.493 1.625 0.706 0.685 1.000 0.636 CB 1.055 14 residues pruned to eliminate duplicates Z: 6 9.946 1.703 0.862 0.714 1.000 0.400 CB 1.155 6 residues pruned to eliminate duplicates Z: 17 9.236 1.643 0.669 0.417 0.812 0.438 CB 1.131 13 residues pruned to eliminate duplicates Z: 10 8.683 1.510 0.615 0.855 0.889 0.778 CB 0.985 7 residues pruned to eliminate duplicates Z: 6 4.205 1.652 0.867 0.757 0.400 0.200 N 1.213 Z: 6 5.717 1.639 0.572 0.573 0.800 0.400 N 1.156 6 residues pruned to eliminate duplicates Z: 7 6.056 1.562 0.729 0.545 0.833 0.500 N 1.050 6 residues pruned to eliminate duplicates Z: 6 3.620 1.468 0.289 0.452 0.800 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 9 4.245 1.524 0.158 0.303 0.875 0.500 N 1.211 Z: 9 10.918 1.785 0.721 0.779 0.875 0.750 CB 1.123 10 residues pruned to eliminate duplicates Z: 8 12.705 1.651 0.986 0.849 0.857 0.857 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 16.163 1.877 1.268 0.776 1.000 0.800 CB 1.331 6 residues pruned to eliminate duplicates Z: 29 12.709 1.690 0.502 0.459 0.893 0.607 CB 1.105 53 residues pruned to eliminate duplicates Z: 8 13.969 1.818 0.832 0.747 1.000 0.857 CB 1.271 8 residues pruned to eliminate duplicates Z: 10 10.827 1.684 0.878 0.646 1.000 0.778 CB 0.996 10 residues pruned to eliminate duplicates Z: 15 12.758 1.754 0.689 0.565 1.000 0.714 CB 1.080 15 residues pruned to eliminate duplicates Z: 10 12.172 1.715 0.714 0.788 0.889 0.778 CB 1.206 9 residues pruned to eliminate duplicates Z: 16 27.064 1.872 0.913 0.880 1.000 0.800 CB 1.413 16 residues pruned to eliminate duplicates Z: 54 30.370 1.919 0.452 0.668 0.943 0.698 CB 1.358 54 residues pruned to eliminate duplicates Z: 28 21.855 1.955 0.519 0.656 0.963 0.704 CB 1.272 28 residues pruned to eliminate duplicates Z: 47 32.446 1.999 0.447 0.760 0.978 0.783 CB 1.342 47 residues pruned to eliminate duplicates Z: 15 22.792 1.924 0.853 0.822 0.929 0.857 CB 1.391 15 residues pruned to eliminate duplicates Z: 17 21.351 1.849 0.623 0.802 0.938 0.812 CB 1.457 16 residues pruned to eliminate duplicates Z: 17 24.589 1.788 0.811 0.929 1.000 0.938 CB 1.329 17 residues pruned to eliminate duplicates Z: 15 25.774 2.015 0.703 0.901 1.000 0.857 CB 1.433 16 residues pruned to eliminate duplicates Z: 16 28.320 1.883 0.968 0.896 1.000 0.733 CB 1.413 16 residues pruned to eliminate duplicates Z: 15 30.295 2.008 0.901 0.940 1.000 1.000 CB 1.473 15 residues pruned to eliminate duplicates Z: 16 29.091 1.898 0.855 0.942 1.000 1.000 CB 1.479 16 residues pruned to eliminate duplicates Z: 15 26.915 1.992 0.790 0.916 1.000 0.929 CB 1.424 15 residues pruned to eliminate duplicates Z: 57 35.627 1.949 0.600 0.693 0.964 0.750 CB 1.327 57 residues pruned to eliminate duplicates Z: 57 37.311 1.952 0.639 0.705 0.982 0.696 CB 1.317 56 residues pruned to eliminate duplicates Z: 18 21.986 1.901 0.767 0.747 1.000 0.882 CB 1.273 18 residues pruned to eliminate duplicates Z: 66 35.593 1.897 0.599 0.691 0.969 0.723 CB 1.261 67 residues pruned to eliminate duplicates Z: 28 30.278 2.086 0.477 0.805 0.963 0.778 CB 1.505 28 residues pruned to eliminate duplicates Z: 33 30.470 2.053 0.639 0.697 1.000 0.750 CB 1.337 33 residues pruned to eliminate duplicates Z: 66 35.179 1.902 0.646 0.706 0.923 0.708 CB 1.252 66 residues pruned to eliminate duplicates Z: 55 30.341 1.950 0.458 0.684 0.907 0.667 CB 1.352 55 residues pruned to eliminate duplicates Z: 60 35.630 1.945 0.507 0.724 0.966 0.831 CB 1.338 60 residues pruned to eliminate duplicates Z: 53 33.600 1.972 0.616 0.710 0.942 0.769 CB 1.283 53 residues pruned to eliminate duplicates Z: 40 27.469 1.978 0.527 0.722 0.923 0.641 CB 1.290 40 residues pruned to eliminate duplicates Z: 40 31.261 2.003 0.656 0.707 0.923 0.667 CB 1.355 40 residues pruned to eliminate duplicates Z: 60 39.100 1.961 0.726 0.732 0.949 0.695 CB 1.286 60 residues pruned to eliminate duplicates Z: 46 27.878 1.924 0.518 0.686 0.956 0.667 CB 1.256 46 residues pruned to eliminate duplicates Z: 28 32.714 2.091 0.762 0.792 0.926 0.667 CB 1.429 28 residues pruned to eliminate duplicates Z: 56 34.874 1.939 0.672 0.699 0.982 0.764 CB 1.232 56 residues pruned to eliminate duplicates Z: 48 38.978 1.991 0.785 0.743 1.000 0.681 CB 1.287 48 residues pruned to eliminate duplicates Z: 41 30.563 1.987 0.629 0.701 0.925 0.750 CB 1.343 41 residues pruned to eliminate duplicates Z: 59 40.480 1.987 0.686 0.747 0.966 0.828 CB 1.318 59 residues pruned to eliminate duplicates Z: 33 27.047 2.019 0.605 0.698 0.969 0.625 CB 1.272 33 residues pruned to eliminate duplicates Z: 37 23.910 1.925 0.593 0.656 0.889 0.500 CB 1.266 37 residues pruned to eliminate duplicates Z: 58 34.628 1.946 0.662 0.664 0.947 0.614 CB 1.285 58 residues pruned to eliminate duplicates Z: 56 40.160 1.972 0.751 0.748 0.964 0.709 CB 1.305 56 residues pruned to eliminate duplicates Z: 32 27.109 1.982 0.704 0.729 0.871 0.677 CB 1.347 32 residues pruned to eliminate duplicates Z: 59 33.026 1.932 0.575 0.690 0.931 0.724 CB 1.286 59 residues pruned to eliminate duplicates Z: 52 33.672 1.922 0.669 0.670 0.980 0.647 CB 1.282 52 residues pruned to eliminate duplicates Z: 44 30.122 1.977 0.629 0.706 0.930 0.698 CB 1.272 44 residues pruned to eliminate duplicates Z: 43 32.329 1.972 0.681 0.737 0.952 0.714 CB 1.277 43 residues pruned to eliminate duplicates Z: 55 35.828 1.977 0.588 0.732 0.963 0.778 CB 1.309 55 residues pruned to eliminate duplicates Z: 53 36.035 1.976 0.709 0.755 0.942 0.769 CB 1.251 53 residues pruned to eliminate duplicates Z: 30 27.413 2.056 0.551 0.769 0.897 0.655 CB 1.403 30 residues pruned to eliminate duplicates Z: 55 29.098 1.929 0.513 0.679 0.944 0.593 CB 1.218 55 residues pruned to eliminate duplicates Z: 45 27.121 1.952 0.475 0.658 0.932 0.682 CB 1.317 45 residues pruned to eliminate duplicates Z: 44 25.839 1.969 0.577 0.678 0.860 0.581 CB 1.252 44 residues pruned to eliminate duplicates Z: 60 38.821 1.961 0.679 0.747 0.966 0.712 CB 1.274 60 residues pruned to eliminate duplicates Z: 19 10.933 1.753 0.395 0.526 0.944 0.611 CB 1.088 19 residues pruned to eliminate duplicates Z: 55 32.852 1.966 0.529 0.698 0.944 0.648 CB 1.314 55 residues pruned to eliminate duplicates Z: 57 38.725 1.970 0.624 0.742 0.964 0.732 CB 1.350 57 residues pruned to eliminate duplicates Z: 16 15.847 1.800 0.612 0.611 1.000 0.667 CB 1.269 16 residues pruned to eliminate duplicates Z: 13 15.125 1.844 0.551 0.716 1.000 0.417 CB 1.256 13 residues pruned to eliminate duplicates Z: 15 14.577 1.808 0.521 0.641 1.000 0.786 CB 1.242 15 residues pruned to eliminate duplicates Z: 14 14.384 1.902 0.754 0.679 0.769 0.692 CB 1.318 14 residues pruned to eliminate duplicates Z: 12 14.693 1.910 0.575 0.753 0.909 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 12 13.102 1.869 0.597 0.792 0.818 0.727 CB 1.252 12 residues pruned to eliminate duplicates Z: 18 15.788 1.854 0.471 0.711 0.941 0.647 CB 1.232 18 residues pruned to eliminate duplicates Z: 18 15.292 1.875 0.440 0.697 0.941 0.647 CB 1.219 18 residues pruned to eliminate duplicates Z: 17 18.489 1.898 0.513 0.770 1.000 0.750 CB 1.267 16 residues pruned to eliminate duplicates Z: 8 5.280 1.712 0.487 0.504 0.857 0.429 CB 0.911 8 residues pruned to eliminate duplicates Z: 7 3.509 1.486 0.414 0.249 0.833 0.333 CB 1.092 7 residues pruned to eliminate duplicates Z: 18 15.445 1.847 0.512 0.627 0.941 0.529 CB 1.264 18 residues pruned to eliminate duplicates Z: 13 5.929 1.556 0.240 0.534 0.833 0.333 CB 1.030 13 residues pruned to eliminate duplicates Z: 17 14.118 1.638 0.414 0.814 1.000 0.750 CB 1.160 16 residues pruned to eliminate duplicates Z: 15 13.815 1.664 0.520 0.835 1.000 0.714 CB 1.093 15 residues pruned to eliminate duplicates Z: 18 14.389 1.697 0.416 0.804 1.000 0.765 CB 1.113 18 residues pruned to eliminate duplicates Z: 18 14.390 1.669 0.422 0.826 0.941 0.647 CB 1.178 18 residues pruned to eliminate duplicates Z: 13 11.788 1.709 0.536 0.843 0.917 0.667 CB 1.053 13 residues pruned to eliminate duplicates Z: 24 13.015 1.689 0.343 0.605 0.957 0.565 CB 1.132 30 residues pruned to eliminate duplicates Z: 14 13.454 1.743 0.512 0.860 0.923 0.692 CB 1.128 14 residues pruned to eliminate duplicates Z: 16 11.981 1.714 0.495 0.722 0.933 0.600 CB 1.059 16 residues pruned to eliminate duplicates Z: 31 14.649 1.688 0.379 0.631 0.900 0.667 CB 1.129 31 residues pruned to eliminate duplicates Z: 26 11.854 1.618 0.648 0.551 0.920 0.520 CB 0.920 26 residues pruned to eliminate duplicates Z: 19 13.457 1.676 0.461 0.734 0.944 0.500 CB 1.111 19 residues pruned to eliminate duplicates Z: 25 13.599 1.656 0.422 0.649 0.917 0.667 CB 1.120 25 residues pruned to eliminate duplicates Z: 17 13.375 1.704 0.528 0.768 0.938 0.688 CB 1.080 17 residues pruned to eliminate duplicates Z: 18 9.423 1.598 0.520 0.580 0.882 0.471 CB 0.987 18 residues pruned to eliminate duplicates Z: 19 21.789 1.984 0.488 0.713 1.000 0.722 CB 1.434 19 residues pruned to eliminate duplicates Z: 20 24.451 2.097 0.626 0.633 1.000 0.684 CB 1.452 21 residues pruned to eliminate duplicates Z: 15 25.948 2.050 0.584 0.913 1.000 0.857 CB 1.511 15 residues pruned to eliminate duplicates Z: 20 26.598 2.088 0.703 0.687 1.000 0.737 CB 1.446 20 residues pruned to eliminate duplicates Z: 33 20.620 2.015 0.435 0.650 0.938 0.594 CB 1.169 33 residues pruned to eliminate duplicates Z: 18 22.782 2.156 0.560 0.684 0.941 0.647 CB 1.474 18 residues pruned to eliminate duplicates Z: 21 23.019 2.072 0.766 0.625 0.950 0.650 CB 1.316 21 residues pruned to eliminate duplicates Z: 23 23.516 1.954 0.789 0.619 0.955 0.682 CB 1.342 23 residues pruned to eliminate duplicates Z: 18 29.583 2.155 0.846 0.707 1.000 0.765 CB 1.493 18 residues pruned to eliminate duplicates Z: 20 22.321 2.125 0.600 0.641 0.947 0.684 CB 1.393 20 residues pruned to eliminate duplicates Z: 20 27.504 2.074 0.733 0.680 1.000 0.474 CB 1.487 20 residues pruned to eliminate duplicates Z: 19 30.272 2.093 0.853 0.720 1.000 0.778 CB 1.508 19 residues pruned to eliminate duplicates Z: 24 24.106 1.964 0.832 0.576 0.913 0.478 CB 1.422 24 residues pruned to eliminate duplicates Z: 35 26.819 2.009 0.663 0.620 0.912 0.676 CB 1.348 35 residues pruned to eliminate duplicates Z: 11 7.007 1.755 0.245 0.464 0.900 0.400 N 1.169 11 residues pruned to eliminate duplicates Z: 41 26.793 2.028 0.584 0.677 0.850 0.475 CB 1.318 41 residues pruned to eliminate duplicates Z: 31 33.961 2.100 0.676 0.708 1.000 0.733 CB 1.458 31 residues pruned to eliminate duplicates Z: 24 16.753 1.800 0.388 0.791 0.913 0.739 CB 1.186 24 residues pruned to eliminate duplicates Z: 23 12.222 1.910 0.424 0.495 0.773 0.591 CB 1.246 23 residues pruned to eliminate duplicates Z: 22 13.235 1.867 0.435 0.556 0.905 0.619 CB 1.129 22 residues pruned to eliminate duplicates Z: 10 19.389 2.121 0.382 0.917 1.000 1.000 CB 1.556 10 residues pruned to eliminate duplicates Z: 40 31.805 2.001 0.705 0.731 0.949 0.564 CB 1.278 40 residues pruned to eliminate duplicates Z: 40 34.440 2.023 0.722 0.771 0.897 0.641 CB 1.388 42 residues pruned to eliminate duplicates Z: 24 22.425 1.868 0.577 0.881 0.913 0.783 CB 1.259 21 residues pruned to eliminate duplicates Z: 25 20.113 1.813 0.469 0.867 0.958 0.708 CB 1.177 25 residues pruned to eliminate duplicates Z: 40 37.093 2.011 0.859 0.739 0.974 0.513 CB 1.316 40 residues pruned to eliminate duplicates Z: 41 33.465 2.014 0.696 0.726 0.925 0.700 CB 1.366 41 residues pruned to eliminate duplicates Z: 21 23.527 1.924 0.731 0.878 0.900 0.600 CB 1.274 21 residues pruned to eliminate duplicates Z: 56 35.708 1.918 0.729 0.719 0.891 0.527 CB 1.337 57 residues pruned to eliminate duplicates Z: 13 11.092 1.768 0.294 0.740 0.833 0.750 CA 1.354 13 residues pruned to eliminate duplicates Z: 46 21.727 1.833 0.482 0.654 0.889 0.422 CB 1.162 46 residues pruned to eliminate duplicates Z: 7 11.143 1.651 0.397 0.841 1.000 0.500 O 1.470 7 residues pruned to eliminate duplicates Z: 33 22.187 1.800 0.608 0.665 0.906 0.500 CB 1.283 33 residues pruned to eliminate duplicates Z: 20 13.393 1.679 0.516 0.609 0.789 0.316 CB 1.379 20 residues pruned to eliminate duplicates Z: 12 14.106 1.807 0.644 0.685 0.909 0.455 CB 1.329 13 residues pruned to eliminate duplicates Z: 11 13.481 1.847 0.271 0.870 1.000 0.800 CB 1.326 12 residues pruned to eliminate duplicates Z: 11 21.149 1.902 0.678 0.910 1.000 0.800 CB 1.486 11 residues pruned to eliminate duplicates Z: 12 14.698 1.849 0.620 0.669 0.909 0.636 CA 1.392 12 residues pruned to eliminate duplicates Z: 18 12.695 1.732 0.488 0.553 0.824 0.647 CB 1.378 18 residues pruned to eliminate duplicates Z: 16 15.770 1.714 0.757 0.603 0.933 0.533 CA 1.314 16 residues pruned to eliminate duplicates Z: 18 15.403 1.703 0.556 0.588 1.000 0.353 CB 1.296 16 residues pruned to eliminate duplicates Z: 12 19.291 1.799 0.866 0.811 1.000 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 19 17.213 1.729 0.656 0.596 0.944 0.556 CB 1.369 13 residues pruned to eliminate duplicates Z: 7 8.910 1.680 0.917 0.637 0.833 0.333 CB 1.192 17 residues pruned to eliminate duplicates Z: 6 6.169 1.539 0.777 0.633 0.800 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 9 6.894 1.539 0.507 0.500 0.875 0.500 N 1.202 9 residues pruned to eliminate duplicates Z: 20 16.756 1.789 0.713 0.626 0.842 0.684 CB 1.323 20 residues pruned to eliminate duplicates Z: 12 11.891 1.740 0.763 0.635 0.818 0.455 N 1.259 12 residues pruned to eliminate duplicates Z: 42 18.375 1.874 0.474 0.488 0.780 0.488 CB 1.347 42 residues pruned to eliminate duplicates Z: 22 14.751 1.766 0.684 0.478 0.905 0.476 CB 1.224 22 residues pruned to eliminate duplicates Z: 17 14.473 1.764 0.721 0.558 0.875 0.375 CB 1.288 17 residues pruned to eliminate duplicates Z: 12 11.507 1.831 0.910 0.456 0.909 0.727 CB 1.142 12 residues pruned to eliminate duplicates Z: 21 15.163 1.780 0.806 0.508 0.900 0.600 CB 1.163 21 residues pruned to eliminate duplicates Z: 16 12.326 1.749 0.830 0.423 0.867 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 24 15.620 1.805 0.714 0.502 0.913 0.696 CB 1.151 24 residues pruned to eliminate duplicates Z: 39 22.077 1.889 0.631 0.483 0.947 0.500 CB 1.248 39 residues pruned to eliminate duplicates Z: 20 15.780 1.818 0.631 0.574 0.947 0.526 CB 1.199 20 residues pruned to eliminate duplicates Z: 24 13.474 1.787 0.514 0.517 0.870 0.609 CB 1.173 24 residues pruned to eliminate duplicates Z: 20 15.471 1.853 0.651 0.562 0.947 0.579 CB 1.153 20 residues pruned to eliminate duplicates Z: 25 15.045 1.819 0.715 0.471 0.875 0.667 CB 1.159 25 residues pruned to eliminate duplicates Z: 29 14.617 1.908 0.396 0.399 0.857 0.464 CB 1.346 29 residues pruned to eliminate duplicates Z: 29 13.228 1.879 0.447 0.367 0.786 0.464 CB 1.350 29 residues pruned to eliminate duplicates Z: 34 14.378 1.897 0.458 0.412 0.758 0.545 CB 1.310 34 residues pruned to eliminate duplicates Z: 33 16.076 1.885 0.353 0.406 0.906 0.438 CB 1.356 33 residues pruned to eliminate duplicates Z: 37 21.161 1.909 0.535 0.506 0.861 0.556 CB 1.389 37 residues pruned to eliminate duplicates Z: 37 20.906 1.944 0.453 0.481 0.889 0.639 CB 1.415 37 residues pruned to eliminate duplicates Z: 27 14.251 1.866 0.432 0.448 0.846 0.462 CB 1.304 27 residues pruned to eliminate duplicates Z: 30 15.381 1.984 0.394 0.392 0.828 0.586 CB 1.399 30 residues pruned to eliminate duplicates Z: 30 15.067 1.913 0.352 0.358 0.931 0.586 CB 1.354 30 residues pruned to eliminate duplicates Z: 28 14.592 1.927 0.529 0.432 0.778 0.444 CB 1.314 28 residues pruned to eliminate duplicates Z: 30 17.319 1.961 0.397 0.463 0.862 0.655 CB 1.415 30 residues pruned to eliminate duplicates Z: 29 12.457 1.853 0.480 0.372 0.750 0.429 CB 1.313 29 residues pruned to eliminate duplicates Z: 36 17.019 1.884 0.494 0.379 0.829 0.457 CB 1.402 36 residues pruned to eliminate duplicates Z: 27 12.374 1.907 0.584 0.379 0.769 0.346 CB 1.188 27 residues pruned to eliminate duplicates Z: 42 17.636 1.886 0.566 0.394 0.854 0.439 CB 1.222 42 residues pruned to eliminate duplicates Z: 25 15.838 1.957 0.503 0.399 0.833 0.417 CB 1.467 25 residues pruned to eliminate duplicates Z: 29 16.262 1.924 0.520 0.439 0.786 0.500 CB 1.424 29 residues pruned to eliminate duplicates Z: 29 11.672 1.854 0.501 0.330 0.750 0.464 CB 1.273 29 residues pruned to eliminate duplicates Z: 29 10.150 1.788 0.536 0.349 0.679 0.250 CB 1.212 29 residues pruned to eliminate duplicates Z: 47 20.156 1.859 0.564 0.438 0.848 0.478 CB 1.286 47 residues pruned to eliminate duplicates Z: 10 7.939 1.726 0.751 0.374 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 10 7.792 1.688 0.737 0.428 0.889 0.222 CB 1.074 10 residues pruned to eliminate duplicates Z: 10 9.948 1.683 0.893 0.468 1.000 0.556 CB 1.075 10 residues pruned to eliminate duplicates Z: 9 6.902 1.748 0.937 0.353 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 11 12.572 1.797 0.815 0.491 1.000 0.700 CB 1.229 18 residues pruned to eliminate duplicates Z: 6 2.759 1.597 0.604 0.145 0.600 0.400 O 1.246 6 residues pruned to eliminate duplicates Z: 12 6.416 1.666 0.708 0.408 0.818 0.455 CB 0.915 12 residues pruned to eliminate duplicates Z: 10 8.345 1.713 0.804 0.464 1.000 0.444 CB 0.934 10 residues pruned to eliminate duplicates Z: 10 8.918 1.756 0.685 0.500 1.000 0.667 CB 1.005 10 residues pruned to eliminate duplicates Z: 48 23.040 1.887 0.661 0.473 0.872 0.532 CB 1.263 48 residues pruned to eliminate duplicates Z: 9 8.395 1.739 0.676 0.432 0.875 0.375 CB 1.249 9 residues pruned to eliminate duplicates Z: 23 18.982 1.901 0.583 0.636 0.955 0.591 CB 1.240 23 residues pruned to eliminate duplicates Z: 8 7.612 1.738 0.751 0.468 0.857 0.429 CB 1.139 8 residues pruned to eliminate duplicates Z: 26 17.098 1.847 0.681 0.563 0.920 0.560 CB 1.126 26 residues pruned to eliminate duplicates Z: 25 20.707 1.886 0.723 0.576 0.917 0.542 CB 1.319 25 residues pruned to eliminate duplicates Z: 24 19.126 1.905 0.733 0.582 0.870 0.652 CB 1.283 24 residues pruned to eliminate duplicates Z: 22 13.284 1.777 0.573 0.514 0.905 0.476 CB 1.131 22 residues pruned to eliminate duplicates Z: 25 16.629 1.857 0.481 0.576 0.917 0.583 CB 1.252 25 residues pruned to eliminate duplicates Z: 24 13.446 1.789 0.637 0.463 0.826 0.522 CB 1.203 24 residues pruned to eliminate duplicates Z: 18 13.240 1.857 0.407 0.621 0.941 0.647 CB 1.165 18 residues pruned to eliminate duplicates Z: 23 20.153 1.913 0.730 0.567 0.909 0.682 CB 1.339 23 residues pruned to eliminate duplicates Z: 24 22.132 1.885 0.771 0.609 0.957 0.783 CB 1.304 24 residues pruned to eliminate duplicates Z: 15 17.799 1.912 0.759 0.599 0.929 0.786 CB 1.386 15 residues pruned to eliminate duplicates Z: 24 21.440 1.932 0.755 0.596 0.913 0.696 CB 1.318 24 residues pruned to eliminate duplicates Z: 12 15.180 1.831 0.617 0.699 1.000 0.909 CB 1.290 12 residues pruned to eliminate duplicates Z: 24 21.815 1.867 0.859 0.606 0.913 0.696 CB 1.298 24 residues pruned to eliminate duplicates Z: 24 19.892 1.902 0.675 0.615 0.913 0.652 CB 1.278 24 residues pruned to eliminate duplicates Z: 26 18.593 1.890 0.738 0.572 0.880 0.640 CB 1.200 26 residues pruned to eliminate duplicates Z: 34 21.640 1.880 0.747 0.589 0.879 0.606 CB 1.199 34 residues pruned to eliminate duplicates Z: 27 18.649 1.857 0.762 0.551 0.846 0.577 CB 1.258 27 residues pruned to eliminate duplicates Z: 23 21.453 1.902 0.739 0.629 0.955 0.773 CB 1.282 23 residues pruned to eliminate duplicates Z: 33 24.304 1.910 0.772 0.608 0.906 0.656 CB 1.264 32 residues pruned to eliminate duplicates Z: 10 7.353 1.668 0.395 0.594 0.889 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 32 21.473 1.880 0.788 0.593 0.839 0.516 CB 1.252 32 residues pruned to eliminate duplicates Z: 33 23.993 1.921 0.661 0.598 0.938 0.656 CB 1.291 33 residues pruned to eliminate duplicates Z: 32 23.502 1.915 0.665 0.638 0.871 0.774 CB 1.335 32 residues pruned to eliminate duplicates Z: 17 12.792 1.829 0.479 0.513 0.875 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 14 11.004 1.857 0.522 0.518 0.846 0.462 CB 1.254 14 residues pruned to eliminate duplicates Z: 11 11.120 1.767 0.300 0.768 0.900 0.700 CB 1.341 11 residues pruned to eliminate duplicates Z: 10 13.267 1.811 0.411 0.787 1.000 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 11 12.098 1.735 0.520 0.720 1.000 0.600 CA 1.189 11 residues pruned to eliminate duplicates Z: 8 11.756 2.063 0.678 0.624 0.857 0.714 CB 1.333 8 residues pruned to eliminate duplicates Z: 12 6.868 1.709 0.788 0.399 0.818 0.364 CB 0.922 Z: 6 7.495 1.628 0.818 0.378 1.000 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 15 12.826 1.895 0.818 0.416 0.857 0.643 CB 1.267 27 residues pruned to eliminate duplicates Z: 13 15.926 1.961 0.903 0.475 0.917 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 12 16.195 2.083 0.615 0.497 0.909 0.727 CB 1.602 12 residues pruned to eliminate duplicates Z: 13 15.866 2.033 0.828 0.486 0.833 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 20 12.058 1.591 0.559 0.611 0.895 0.632 CB 1.122 13 residues pruned to eliminate duplicates Z: 11 12.280 1.660 0.712 0.827 0.800 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 12 11.589 1.685 0.466 0.703 0.818 0.727 CB 1.437 12 residues pruned to eliminate duplicates Z: 14 14.255 1.699 0.571 0.593 1.000 0.692 CB 1.356 14 residues pruned to eliminate duplicates Z: 17 12.952 1.600 0.501 0.568 0.938 0.625 CB 1.346 17 residues pruned to eliminate duplicates Z: 11 12.515 1.704 0.656 0.739 0.800 0.700 CB 1.414 11 residues pruned to eliminate duplicates Z: 14 10.519 1.646 0.496 0.620 0.846 0.538 CB 1.250 14 residues pruned to eliminate duplicates Z: 15 13.253 1.612 0.644 0.607 0.929 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 10 5.612 1.781 0.040 0.608 0.889 0.333 CB 1.025 10 residues pruned to eliminate duplicates Z: 16 13.516 1.841 0.561 0.722 0.933 0.733 CB 1.065 16 residues pruned to eliminate duplicates Z: 31 16.501 1.851 0.311 0.635 0.833 0.700 CB 1.313 31 residues pruned to eliminate duplicates Z: 13 10.975 1.979 0.275 0.591 1.000 0.667 CB 1.151 13 residues pruned to eliminate duplicates Z: 28 14.521 1.774 0.268 0.627 0.889 0.593 CB 1.240 28 residues pruned to eliminate duplicates Z: 21 18.049 1.872 0.482 0.703 0.900 0.650 CB 1.344 21 residues pruned to eliminate duplicates Z: 17 16.546 1.771 0.303 0.782 1.000 0.562 CB 1.399 17 residues pruned to eliminate duplicates Z: 12 15.620 1.847 0.503 0.888 0.909 0.545 CB 1.345 12 residues pruned to eliminate duplicates Z: 24 17.108 1.797 0.426 0.586 0.957 0.565 CB 1.341 24 residues pruned to eliminate duplicates Z: 15 13.407 1.724 0.483 0.690 0.857 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 31 19.904 1.840 0.481 0.611 0.967 0.500 CB 1.241 31 residues pruned to eliminate duplicates Z: 26 13.974 1.773 0.357 0.564 0.880 0.480 CB 1.240 26 residues pruned to eliminate duplicates Z: 19 15.080 1.824 0.421 0.726 0.833 0.611 CB 1.342 19 residues pruned to eliminate duplicates Z: 17 12.610 1.724 0.415 0.670 1.000 0.625 CB 1.105 17 residues pruned to eliminate duplicates Z: 32 20.177 1.816 0.490 0.673 0.968 0.613 CB 1.180 32 residues pruned to eliminate duplicates Z: 58 23.925 1.861 0.545 0.505 0.895 0.509 CB 1.225 58 residues pruned to eliminate duplicates Z: 7 3.192 1.320 0.532 0.445 0.833 0.500 CB 0.818 7 residues pruned to eliminate duplicates Z: 13 9.127 1.788 0.422 0.447 0.917 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 31 16.805 1.754 0.592 0.564 0.867 0.600 CB 1.192 31 residues pruned to eliminate duplicates Z: 37 24.059 1.994 0.619 0.450 0.972 0.500 CB 1.345 38 residues pruned to eliminate duplicates Z: 6 4.992 1.537 0.771 0.416 1.000 0.200 CB 0.896 6 residues pruned to eliminate duplicates Z: 55 24.301 1.931 0.436 0.532 0.870 0.481 CB 1.328 55 residues pruned to eliminate duplicates Z: 38 26.593 1.928 0.602 0.603 0.919 0.622 CB 1.397 38 residues pruned to eliminate duplicates Z: 30 17.907 1.941 0.513 0.426 0.862 0.448 CB 1.420 30 residues pruned to eliminate duplicates Z: 39 22.810 1.948 0.551 0.458 0.947 0.553 CB 1.349 39 residues pruned to eliminate duplicates Z: 38 22.437 1.963 0.511 0.468 0.973 0.568 CB 1.321 38 residues pruned to eliminate duplicates Z: 54 22.615 1.912 0.530 0.437 0.868 0.585 CB 1.306 54 residues pruned to eliminate duplicates Z: 28 18.147 1.967 0.566 0.477 0.815 0.556 CB 1.424 28 residues pruned to eliminate duplicates Z: 55 24.022 1.914 0.497 0.496 0.907 0.500 CB 1.262 55 residues pruned to eliminate duplicates Z: 12 19.529 1.945 0.564 0.689 1.000 0.727 N 1.628 12 residues pruned to eliminate duplicates Z: 42 20.314 1.902 0.516 0.450 0.902 0.463 CB 1.283 42 residues pruned to eliminate duplicates Z: 59 26.099 1.908 0.546 0.524 0.931 0.534 CB 1.218 59 residues pruned to eliminate duplicates Z: 39 22.771 1.953 0.591 0.421 0.947 0.447 CB 1.363 39 residues pruned to eliminate duplicates Z: 50 26.947 1.902 0.546 0.559 0.959 0.633 CB 1.289 50 residues pruned to eliminate duplicates Z: 55 26.686 1.919 0.532 0.523 0.907 0.593 CB 1.332 54 residues pruned to eliminate duplicates Z: 8 17.322 2.034 0.581 0.877 1.000 0.714 CB 1.479 8 residues pruned to eliminate duplicates Z: 58 24.943 1.923 0.591 0.495 0.877 0.509 CB 1.237 58 residues pruned to eliminate duplicates Z: 37 20.738 1.954 0.494 0.466 0.917 0.556 CB 1.337 37 residues pruned to eliminate duplicates Z: 23 10.371 1.915 0.301 0.354 0.773 0.409 CB 1.344 24 residues pruned to eliminate duplicates Z: 8 9.708 1.495 0.731 0.756 1.000 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 43 20.902 1.895 0.583 0.428 0.905 0.524 CB 1.280 42 residues pruned to eliminate duplicates Z: 14 16.024 1.652 0.724 0.770 0.923 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 39 22.572 1.937 0.568 0.460 0.921 0.605 CB 1.363 39 residues pruned to eliminate duplicates Z: 11 10.929 1.982 0.433 0.397 1.000 0.400 CB 1.356 12 residues pruned to eliminate duplicates Z: 6 6.521 1.574 0.572 0.409 1.000 0.800 CA 1.296 6 residues pruned to eliminate duplicates Z: 54 27.573 1.929 0.612 0.522 0.906 0.604 CB 1.316 54 residues pruned to eliminate duplicates Z: 43 19.913 1.910 0.626 0.442 0.833 0.643 CB 1.261 43 residues pruned to eliminate duplicates Z: 10 4.991 1.759 0.159 0.359 0.778 0.444 N 1.222 10 residues pruned to eliminate duplicates Z: 11 6.028 1.703 0.145 0.419 0.900 0.400 N 1.182 11 residues pruned to eliminate duplicates Z: 13 6.731 1.776 0.192 0.504 0.833 0.333 CB 1.098 13 residues pruned to eliminate duplicates Z: 7 3.743 1.704 0.263 0.613 0.833 0.667 CB 0.766 7 residues pruned to eliminate duplicates Z: 6 2.033 1.530 0.572 0.480 0.600 0.600 CB 0.643 6 residues pruned to eliminate duplicates Z: 28 15.337 1.795 0.566 0.597 0.926 0.630 CB 1.034 28 residues pruned to eliminate duplicates Z: 28 19.180 1.824 0.547 0.637 0.926 0.778 CB 1.242 28 residues pruned to eliminate duplicates Z: 47 27.508 1.829 0.455 0.703 0.978 0.739 CB 1.295 48 residues pruned to eliminate duplicates Z: 16 19.053 1.806 0.412 0.850 1.000 0.867 CA 1.430 16 residues pruned to eliminate duplicates Z: 27 16.165 1.805 0.504 0.608 0.962 0.692 CB 1.095 27 residues pruned to eliminate duplicates Z: 25 21.305 1.869 0.693 0.638 1.000 0.667 CB 1.208 25 residues pruned to eliminate duplicates Z: 27 20.590 1.823 0.586 0.682 1.000 0.769 CB 1.181 27 residues pruned to eliminate duplicates Z: 44 30.832 1.897 0.579 0.702 0.977 0.814 CB 1.337 44 residues pruned to eliminate duplicates Z: 16 20.896 1.862 0.661 0.837 0.933 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 38 30.093 1.833 0.693 0.732 0.973 0.757 CB 1.330 38 residues pruned to eliminate duplicates Z: 18 20.565 1.862 0.823 0.672 0.882 0.647 CB 1.421 18 residues pruned to eliminate duplicates Z: 29 18.375 1.794 0.645 0.565 0.893 0.607 CB 1.237 29 residues pruned to eliminate duplicates Z: 27 19.117 1.781 0.744 0.603 0.885 0.615 CB 1.237 27 residues pruned to eliminate duplicates Z: 21 19.856 1.812 0.784 0.609 0.950 0.600 CB 1.304 21 residues pruned to eliminate duplicates Z: 24 22.771 1.889 0.715 0.666 1.000 0.609 CB 1.258 24 residues pruned to eliminate duplicates Z: 35 32.845 1.899 0.668 0.729 0.971 0.735 CB 1.491 35 residues pruned to eliminate duplicates Z: 20 22.194 1.821 1.037 0.622 1.000 0.632 CB 1.223 20 residues pruned to eliminate duplicates Z: 30 21.480 1.809 0.575 0.597 0.966 0.621 CB 1.321 30 residues pruned to eliminate duplicates Z: 33 31.641 1.940 0.667 0.759 0.969 0.781 CB 1.418 33 residues pruned to eliminate duplicates Z: 47 31.659 1.856 0.710 0.707 0.978 0.696 CB 1.245 47 residues pruned to eliminate duplicates Z: 47 26.081 1.849 0.662 0.654 0.891 0.630 CB 1.216 47 residues pruned to eliminate duplicates Z: 40 32.660 1.854 0.799 0.708 0.974 0.795 CB 1.332 40 residues pruned to eliminate duplicates Z: 37 35.204 1.884 0.902 0.761 0.944 0.778 CB 1.375 37 residues pruned to eliminate duplicates Z: 33 32.379 1.920 0.794 0.766 0.969 0.625 CB 1.356 33 residues pruned to eliminate duplicates Z: 44 30.764 1.838 0.618 0.718 0.977 0.744 CB 1.326 44 residues pruned to eliminate duplicates Z: 32 36.137 1.944 0.915 0.774 0.968 0.806 CB 1.414 32 residues pruned to eliminate duplicates Z: 38 32.167 1.906 0.820 0.721 0.973 0.784 CB 1.284 38 residues pruned to eliminate duplicates Z: 33 35.230 1.946 0.815 0.779 0.969 0.750 CB 1.423 33 residues pruned to eliminate duplicates Z: 46 31.328 1.866 0.674 0.694 0.956 0.733 CB 1.310 46 residues pruned to eliminate duplicates Z: 41 33.032 1.921 0.763 0.746 0.975 0.775 CB 1.270 41 residues pruned to eliminate duplicates Z: 37 36.159 1.860 0.939 0.744 0.944 0.639 CB 1.422 37 residues pruned to eliminate duplicates Z: 43 36.170 1.871 0.899 0.738 0.976 0.714 CB 1.299 43 residues pruned to eliminate duplicates Z: 47 32.090 1.841 0.868 0.684 0.935 0.630 CB 1.242 47 residues pruned to eliminate duplicates Z: 48 31.746 1.858 0.765 0.679 0.936 0.596 CB 1.279 48 residues pruned to eliminate duplicates Z: 41 39.416 1.923 0.938 0.763 1.000 0.675 CB 1.324 41 residues pruned to eliminate duplicates Z: 42 38.331 1.897 0.893 0.752 1.000 0.707 CB 1.331 42 residues pruned to eliminate duplicates Z: 17 16.869 1.774 0.582 0.881 1.000 0.688 CB 1.089 17 residues pruned to eliminate duplicates Z: 16 14.564 1.858 0.471 0.898 0.933 0.933 CB 1.055 16 residues pruned to eliminate duplicates Z: 16 19.174 1.901 0.697 0.857 1.000 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 18 15.046 1.868 0.448 0.791 1.000 0.765 CB 1.044 18 residues pruned to eliminate duplicates Z: 19 13.390 1.836 0.369 0.755 1.000 0.833 CB 1.000 19 residues pruned to eliminate duplicates Z: 16 17.143 1.916 0.504 0.898 1.000 0.867 CB 1.099 16 residues pruned to eliminate duplicates Z: 37 26.062 1.837 0.639 0.751 1.000 0.778 CB 1.153 41 residues pruned to eliminate duplicates Z: 20 24.677 1.822 0.693 0.793 1.000 0.895 CB 1.419 20 residues pruned to eliminate duplicates Z: 36 32.067 1.882 0.724 0.814 1.000 0.800 CB 1.271 37 residues pruned to eliminate duplicates Z: 18 18.442 1.794 0.567 0.851 1.000 0.765 CB 1.178 18 residues pruned to eliminate duplicates Z: 37 27.519 1.855 0.630 0.759 0.972 0.722 CB 1.240 37 residues pruned to eliminate duplicates Z: 27 22.365 1.808 0.721 0.726 0.962 0.731 CB 1.196 27 residues pruned to eliminate duplicates Z: 37 30.004 1.862 0.673 0.795 0.972 0.722 CB 1.275 36 residues pruned to eliminate duplicates Z: 19 21.976 1.824 0.723 0.874 0.944 0.833 CB 1.270 19 residues pruned to eliminate duplicates Z: 16 22.852 1.853 0.700 0.804 1.000 0.800 CB 1.436 16 residues pruned to eliminate duplicates Z: 16 25.423 1.898 0.834 0.877 0.933 0.800 CB 1.467 16 residues pruned to eliminate duplicates Z: 34 26.084 1.844 0.628 0.767 0.939 0.848 CB 1.270 35 residues pruned to eliminate duplicates Z: 17 28.745 1.815 0.887 0.914 1.000 0.812 CB 1.484 17 residues pruned to eliminate duplicates Z: 17 26.432 1.790 0.968 0.813 1.000 0.750 CB 1.429 16 residues pruned to eliminate duplicates Z: 19 26.201 1.840 0.815 0.900 0.944 0.833 CB 1.399 19 residues pruned to eliminate duplicates Z: 37 32.389 1.861 0.760 0.788 1.000 0.806 CB 1.279 37 residues pruned to eliminate duplicates Z: 20 25.398 1.773 0.812 0.884 1.000 0.842 CB 1.310 20 residues pruned to eliminate duplicates Z: 37 29.924 1.853 0.816 0.763 0.944 0.722 CB 1.242 37 residues pruned to eliminate duplicates Z: 20 21.491 1.809 0.707 0.824 0.895 0.842 CB 1.348 20 residues pruned to eliminate duplicates Z: 14 8.832 1.749 0.278 0.396 0.923 0.538 CB 1.325 14 residues pruned to eliminate duplicates 6 1.575 1.234 1.021 0.294 0.800 0.600 N 0.445 ? Z: 6 5.344 1.398 0.456 0.456 1.000 0.400 O 1.228 6 residues pruned to eliminate duplicates Z: 17 13.839 1.701 0.435 0.582 1.000 0.688 CB 1.310 20 residues pruned to eliminate duplicates Z: 7 5.490 1.390 0.361 0.816 0.833 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 17 13.915 1.704 0.495 0.621 0.938 0.688 CB 1.299 17 residues pruned to eliminate duplicates Z: 6 7.154 1.521 0.443 0.816 1.000 0.600 CB 1.107 6 residues pruned to eliminate duplicates 443 residues left after pruning, divided into chains as follows: A: 14 B: 19 C: 9 D: 92 E: 104 F: 33 G: 31 H: 53 I: 42 J: 9 K: 20 L: 17 CC for partial structure against native data = 42.54 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.299, Contrast = 0.501, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.675, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.702, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.777 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.36 - 4.24 - 3.69 - 3.35 - 3.10 - 2.92 - 2.77 - 2.65 - 2.54 - 2.46 0.713 0.740 0.731 0.712 0.707 0.669 0.634 0.629 0.563 0.523 0.832 0.856 0.852 0.835 0.849 0.811 0.768 0.753 0.704 0.642 N 2540 2529 2559 2527 2605 2474 2571 2492 2718 2287 Estimated mean FOM = 0.663 Pseudo-free CC = 68.32 % Best trace (cycle 2 with CC 43.05%) was saved as ./2ffj-2.5-parrot-hancs/2ffj-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.4 - FFTs and peak-searches 8.7 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 388.0 - Tripeptide search 4308.1 - Chain tracing 0.0 - NCS analysis 18.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 18:09:21 Total time: 4726.24 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 79.18 Used memory is bytes: 12360592