null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:55:09 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: ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.ins Phases from ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.phi Native data from ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.hkl Listing output to ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.lst Phases output to ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.phs Poly-Ala trace output to ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.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 23367 Reflections read from file ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.phi 23367 Reflections read from file ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.hkl 23367 Unique data, highest resolution = 2.050 Angstroms Anisotropic scaling: intensities multiplied by 0.000284h^2 +0.000070k^2 -0.000147l^2 +0.000000kl +0.000000hl +0.000000hk 15 Reflections with d > 2.250 and 0 in range 2.250 > d > 2.050 added Density sharpening factor set to 0.67 Fourier grid = 128 x 128 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.698 = 0.300, Contrast = 0.202, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.281, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.373, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.406, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.427, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.441, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.451, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.458, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.464, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.469, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1636 peaks > 0.5 sigma used to seed fragment search Space for about 398 unique residues taking solvent into account 370 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 31.951 1.918 0.576 0.897 1.000 0.912 CB 1.298 B: 22 29.097 2.023 0.859 0.936 0.952 0.857 CB 1.235 C: 22 27.783 1.951 0.888 0.947 1.000 0.762 CB 1.138 23 residues pruned to eliminate duplicates D: 22 25.786 2.014 0.751 0.950 0.952 0.905 CB 1.155 22 residues pruned to eliminate duplicates E: 31 27.718 1.815 0.664 0.857 1.000 0.833 CB 1.234 27 residues pruned to eliminate duplicates F: 28 20.100 1.821 0.620 0.924 0.963 0.444 CB 0.956 G: 24 23.248 1.888 0.833 0.869 0.957 0.739 CB 1.070 24 residues pruned to eliminate duplicates H: 18 23.343 1.875 0.661 0.883 0.941 0.765 CB 1.397 I: 25 24.380 1.814 0.797 0.919 0.958 0.667 CB 1.123 24 residues pruned to eliminate duplicates J: 19 22.848 1.818 0.677 0.918 0.889 0.778 CB 1.401 K: 20 32.392 1.979 0.996 0.937 0.947 0.526 CB 1.382 17 residues pruned to eliminate duplicates L: 32 29.157 1.836 0.867 0.829 0.968 0.613 CB 1.187 30 residues pruned to eliminate duplicates M: 29 37.883 1.864 0.967 0.902 0.964 0.643 CB 1.444 20 residues pruned to eliminate duplicates N: 28 28.505 1.921 0.873 0.892 0.926 0.593 CB 1.183 28 residues pruned to eliminate duplicates O: 15 25.590 1.872 1.005 0.944 1.000 1.000 CB 1.262 P: 17 13.331 1.853 0.288 0.898 0.938 0.688 CB 1.065 17 residues pruned to eliminate duplicates Q: 15 20.654 1.864 0.806 0.900 1.000 0.929 CB 1.171 R: 12 16.330 1.778 0.794 0.866 0.818 0.545 CB 1.382 12 residues pruned to eliminate duplicates S: 20 29.252 2.044 0.812 0.941 1.000 0.842 CB 1.257 20 residues pruned to eliminate duplicates T: 14 18.361 1.828 0.908 0.906 1.000 0.846 CA 1.038 14 residues pruned to eliminate duplicates U: 26 34.961 1.963 0.921 0.936 1.000 0.680 CB 1.291 32 residues pruned to eliminate duplicates V: 28 30.556 1.868 1.143 0.930 0.926 0.333 CB 1.109 15 residues pruned to eliminate duplicates W: 26 28.455 1.895 0.794 0.953 1.000 1.000 CA 1.152 26 residues pruned to eliminate duplicates X: 28 31.080 1.891 0.769 0.898 0.926 0.704 CB 1.382 28 residues pruned to eliminate duplicates Y: 8 4.892 1.894 0.206 0.333 1.000 0.714 CB 0.972 Z: 27 24.501 1.823 0.442 0.920 0.962 0.885 CA 1.339 19 residues pruned to eliminate duplicates Z: 24 14.041 1.801 0.466 0.567 0.870 0.696 CB 1.195 Z: 25 21.025 1.837 0.496 0.913 0.958 0.917 CA 1.153 25 residues pruned to eliminate duplicates Z: 28 24.907 1.777 0.538 0.934 1.000 0.815 CA 1.223 28 residues pruned to eliminate duplicates Z: 26 30.761 1.879 0.791 0.885 1.000 0.640 CB 1.320 27 residues pruned to eliminate duplicates Z: 36 28.587 1.888 0.622 0.880 0.971 0.857 CB 1.177 36 residues pruned to eliminate duplicates Z: 23 28.467 1.852 0.655 0.883 1.000 0.727 CA 1.432 22 residues pruned to eliminate duplicates Z: 29 31.723 1.901 0.671 0.917 1.000 0.714 CA 1.332 29 residues pruned to eliminate duplicates Z: 28 36.615 1.873 0.924 0.899 1.000 0.556 CA 1.397 28 residues pruned to eliminate duplicates Z: 13 14.739 1.932 0.239 0.877 1.000 0.833 CA 1.290 13 residues pruned to eliminate duplicates Z: 23 19.033 1.791 0.662 0.885 0.909 0.682 CB 1.083 Z: 28 31.455 1.849 0.881 0.920 1.000 0.741 CB 1.226 27 residues pruned to eliminate duplicates Z: 24 29.905 1.946 0.825 0.943 0.957 0.783 CB 1.272 24 residues pruned to eliminate duplicates Z: 37 32.838 1.930 0.636 0.834 0.972 0.833 CB 1.337 37 residues pruned to eliminate duplicates Z: 15 16.898 1.787 0.978 0.889 1.000 0.500 CB 0.920 15 residues pruned to eliminate duplicates Z: 27 30.259 1.912 0.635 0.925 0.962 0.846 CA 1.385 27 residues pruned to eliminate duplicates Z: 21 22.896 1.846 1.045 0.867 0.800 0.350 CB 1.240 20 residues pruned to eliminate duplicates Z: 24 24.809 1.936 0.908 0.909 0.957 0.870 CB 1.039 24 residues pruned to eliminate duplicates Z: 24 28.150 1.951 0.564 0.917 0.957 0.783 CB 1.419 24 residues pruned to eliminate duplicates Z: 20 15.369 1.588 0.581 0.905 1.000 0.737 CB 0.999 20 residues pruned to eliminate duplicates Z: 14 20.412 1.868 0.689 0.901 1.000 0.846 CB 1.281 14 residues pruned to eliminate duplicates Z: 29 29.219 1.843 0.557 0.895 0.964 0.893 CA 1.430 29 residues pruned to eliminate duplicates Z: 29 31.180 1.865 0.602 0.909 1.000 0.893 CA 1.400 29 residues pruned to eliminate duplicates Z: 28 36.005 1.909 0.914 0.939 0.963 0.593 CB 1.368 29 residues pruned to eliminate duplicates Z: 28 28.853 1.881 0.574 0.880 0.963 0.815 CA 1.412 28 residues pruned to eliminate duplicates Z: 20 20.815 1.779 0.756 0.920 0.947 0.684 CB 1.136 21 residues pruned to eliminate duplicates Z: 23 20.957 1.790 0.473 0.853 0.909 0.773 CA 1.377 23 residues pruned to eliminate duplicates Z: 25 32.580 1.968 0.706 0.929 1.000 0.625 CB 1.386 25 residues pruned to eliminate duplicates Z: 29 43.238 1.889 1.022 0.940 1.000 0.643 CB 1.486 28 residues pruned to eliminate duplicates Z: 9 12.692 1.759 0.559 0.892 1.000 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 26 28.983 1.955 0.774 0.943 0.960 0.800 CB 1.206 26 residues pruned to eliminate duplicates Z: 27 21.130 1.708 0.752 0.894 0.962 0.615 CB 1.032 24 residues pruned to eliminate duplicates Z: 29 36.956 1.896 0.749 0.950 1.000 0.929 CB 1.453 29 residues pruned to eliminate duplicates Z: 28 36.837 1.948 0.735 0.897 1.000 0.630 CA 1.501 28 residues pruned to eliminate duplicates Z: 26 15.451 1.805 0.331 0.928 0.960 0.880 CB 0.938 26 residues pruned to eliminate duplicates Z: 29 36.002 1.861 0.890 0.901 1.000 0.679 CB 1.381 29 residues pruned to eliminate duplicates Z: 12 14.075 1.656 0.625 0.818 1.000 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 27 26.272 1.678 0.859 0.912 0.962 0.538 CA 1.216 Z: 22 22.873 1.790 1.028 0.903 0.905 0.429 CB 1.083 22 residues pruned to eliminate duplicates Z: 28 36.138 1.891 0.819 0.935 0.963 0.593 CA 1.464 28 residues pruned to eliminate duplicates Z: 7 4.695 1.621 1.129 0.851 0.833 0.667 CB 0.493 7 residues pruned to eliminate duplicates Z: 27 28.145 1.680 0.969 0.911 0.962 0.577 CB 1.231 27 residues pruned to eliminate duplicates Z: 11 14.945 1.852 0.564 0.827 1.000 0.500 CB 1.230 11 residues pruned to eliminate duplicates Z: 29 20.108 1.764 0.364 0.862 0.929 0.786 CB 1.249 29 residues pruned to eliminate duplicates Z: 20 20.981 1.848 0.855 0.765 0.947 0.263 CB 1.171 16 residues pruned to eliminate duplicates Z: 25 26.100 1.860 0.727 0.924 1.000 0.875 CB 1.165 25 residues pruned to eliminate duplicates Z: 35 26.221 1.847 0.545 0.889 1.000 0.882 CB 1.134 35 residues pruned to eliminate duplicates Z: 24 14.473 1.740 0.615 0.830 0.826 0.739 CB 0.978 24 residues pruned to eliminate duplicates Z: 28 38.370 1.932 1.051 0.917 0.926 0.519 CB 1.420 28 residues pruned to eliminate duplicates Z: 24 30.437 1.892 0.912 0.940 0.957 0.826 CB 1.274 21 residues pruned to eliminate duplicates Z: 28 34.783 1.909 0.883 0.909 1.000 0.556 CB 1.322 28 residues pruned to eliminate duplicates Z: 20 22.574 1.894 0.824 0.908 1.000 0.684 CB 1.065 20 residues pruned to eliminate duplicates Z: 28 21.710 1.854 0.831 0.933 0.963 0.667 CB 0.892 28 residues pruned to eliminate duplicates Z: 10 16.095 1.888 0.847 0.856 0.889 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 13 20.951 1.889 0.892 0.927 0.833 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 30 30.917 1.877 0.817 0.929 0.966 0.655 CB 1.220 29 residues pruned to eliminate duplicates Z: 20 26.840 1.910 0.668 0.916 0.947 0.526 CB 1.441 20 residues pruned to eliminate duplicates Z: 24 25.115 1.951 0.468 0.938 0.957 0.870 CA 1.329 24 residues pruned to eliminate duplicates Z: 29 21.157 1.871 0.632 0.920 0.929 0.714 CB 0.993 28 residues pruned to eliminate duplicates Z: 21 21.169 1.872 0.843 0.916 0.950 0.650 CB 1.020 21 residues pruned to eliminate duplicates Z: 10 16.962 1.867 0.818 0.882 1.000 0.889 CB 1.205 10 residues pruned to eliminate duplicates Z: 18 12.532 1.755 0.548 0.900 0.824 0.647 CB 0.971 Z: 15 17.401 1.816 0.655 0.895 1.000 0.786 CB 1.109 16 residues pruned to eliminate duplicates Z: 13 21.208 1.907 0.828 0.920 1.000 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 9 15.136 1.813 0.555 0.890 1.000 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 11 10.759 1.587 0.627 0.907 0.900 0.700 CA 1.041 11 residues pruned to eliminate duplicates Z: 22 24.121 1.971 0.457 0.904 1.000 0.857 CB 1.305 22 residues pruned to eliminate duplicates Z: 30 28.151 1.925 0.764 0.846 0.931 0.724 CB 1.229 30 residues pruned to eliminate duplicates Z: 11 20.132 1.897 0.806 0.879 1.000 0.900 CA 1.348 11 residues pruned to eliminate duplicates Z: 28 40.227 1.936 0.876 0.935 1.000 0.593 CA 1.486 28 residues pruned to eliminate duplicates Z: 28 35.219 1.916 0.776 0.913 0.963 0.778 CA 1.464 28 residues pruned to eliminate duplicates Z: 11 24.219 1.920 1.022 0.884 1.000 0.900 CB 1.425 11 residues pruned to eliminate duplicates Z: 19 23.121 1.989 0.576 0.824 1.000 0.833 CB 1.314 19 residues pruned to eliminate duplicates Z: 10 4.823 1.672 0.014 0.467 0.889 0.556 CA 1.104 10 residues pruned to eliminate duplicates Z: 26 28.857 1.696 0.841 0.922 1.000 0.880 CA 1.300 27 residues pruned to eliminate duplicates Z: 11 15.459 1.815 0.745 0.806 1.000 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 22 26.566 1.887 0.773 0.872 0.952 0.762 CB 1.326 22 residues pruned to eliminate duplicates Z: 25 36.027 1.897 1.146 0.941 1.000 0.750 CB 1.253 25 residues pruned to eliminate duplicates Z: 26 22.223 1.709 0.687 0.875 0.960 0.800 CA 1.168 26 residues pruned to eliminate duplicates Z: 31 27.280 1.872 0.775 0.853 0.900 0.700 CB 1.231 31 residues pruned to eliminate duplicates Z: 11 10.834 1.717 0.473 0.884 1.000 0.700 CA 0.979 11 residues pruned to eliminate duplicates Z: 21 14.956 1.648 0.472 0.893 0.900 0.700 CB 1.099 18 residues pruned to eliminate duplicates Z: 25 24.544 1.862 0.690 0.925 1.000 0.833 CB 1.118 25 residues pruned to eliminate duplicates Z: 9 11.761 1.760 0.503 0.837 1.000 0.750 CA 1.176 9 residues pruned to eliminate duplicates Z: 27 24.888 1.871 0.417 0.912 1.000 0.846 CB 1.304 27 residues pruned to eliminate duplicates Z: 28 31.078 1.902 0.883 0.908 0.963 0.444 CB 1.232 28 residues pruned to eliminate duplicates Z: 11 9.041 1.683 0.497 0.866 0.900 0.500 CB 0.923 11 residues pruned to eliminate duplicates Z: 15 23.274 1.909 1.099 0.917 1.000 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 20 20.938 1.782 0.661 0.907 1.000 0.789 CB 1.154 20 residues pruned to eliminate duplicates Z: 29 24.797 1.829 0.630 0.895 0.964 0.750 CB 1.169 28 residues pruned to eliminate duplicates Z: 18 16.984 1.773 0.502 0.936 1.000 0.882 CB 1.077 19 residues pruned to eliminate duplicates Z: 9 2.911 1.305 0.636 0.201 0.750 0.250 CB 0.917 Z: 17 13.660 1.736 0.233 0.929 1.000 0.938 CB 1.116 17 residues pruned to eliminate duplicates Z: 15 17.176 1.801 0.768 0.914 0.857 0.357 CB 1.189 15 residues pruned to eliminate duplicates Z: 28 28.750 1.904 0.828 0.909 0.778 0.481 CB 1.451 28 residues pruned to eliminate duplicates Z: 24 14.067 1.810 0.370 0.570 0.957 0.522 CB 1.155 22 residues pruned to eliminate duplicates Z: 24 16.690 1.764 0.518 0.930 0.913 0.652 CB 0.995 24 residues pruned to eliminate duplicates Z: 23 21.597 1.913 0.481 0.923 0.955 0.864 CB 1.197 23 residues pruned to eliminate duplicates Z: 28 27.049 1.657 0.876 0.894 1.000 0.704 CA 1.202 27 residues pruned to eliminate duplicates Z: 25 15.052 1.778 0.500 0.574 0.917 0.583 CB 1.170 26 residues pruned to eliminate duplicates Z: 29 20.988 1.870 0.620 0.909 0.929 0.643 CB 1.001 29 residues pruned to eliminate duplicates Z: 22 7.792 1.691 0.201 0.495 0.857 0.429 CB 0.983 22 residues pruned to eliminate duplicates Z: 18 16.533 1.759 0.493 0.926 0.941 0.882 CB 1.137 18 residues pruned to eliminate duplicates Z: 28 19.388 1.861 0.416 0.938 0.926 0.815 CB 1.063 28 residues pruned to eliminate duplicates Z: 24 24.359 1.862 0.412 0.942 1.000 0.913 CA 1.340 24 residues pruned to eliminate duplicates Z: 16 15.411 1.754 0.516 0.893 0.933 0.867 CB 1.151 15 residues pruned to eliminate duplicates Z: 10 5.424 1.566 0.540 0.816 0.889 0.333 CB 0.641 9 residues pruned to eliminate duplicates Z: 11 6.747 1.573 0.350 0.793 1.000 0.400 CB 0.777 Z: 26 31.897 1.769 0.902 0.930 0.960 0.640 CA 1.381 28 residues pruned to eliminate duplicates Z: 28 23.975 1.622 0.670 0.906 0.963 0.852 CA 1.258 28 residues pruned to eliminate duplicates Z: 28 32.336 1.802 0.990 0.943 1.000 0.815 CB 1.202 28 residues pruned to eliminate duplicates Z: 17 23.425 1.922 0.817 0.926 1.000 0.875 CB 1.176 17 residues pruned to eliminate duplicates Z: 23 24.444 1.740 0.786 0.948 0.955 0.909 CA 1.214 23 residues pruned to eliminate duplicates Z: 28 38.083 1.885 0.961 0.913 0.963 0.630 CA 1.458 28 residues pruned to eliminate duplicates Z: 21 20.964 1.891 0.892 0.875 0.850 0.600 CB 1.121 21 residues pruned to eliminate duplicates Z: 11 13.804 1.859 0.598 0.842 0.900 0.600 CA 1.216 11 residues pruned to eliminate duplicates Z: 25 32.539 1.946 0.970 0.899 0.958 0.708 CB 1.293 25 residues pruned to eliminate duplicates Z: 9 10.839 1.850 0.528 0.853 1.000 0.750 CB 1.002 10 residues pruned to eliminate duplicates Z: 18 15.491 1.752 0.487 0.912 0.941 0.824 CB 1.085 18 residues pruned to eliminate duplicates Z: 17 16.430 1.772 0.576 0.920 1.000 0.688 CB 1.036 17 residues pruned to eliminate duplicates Z: 28 26.535 1.686 0.918 0.899 0.926 0.630 CA 1.220 28 residues pruned to eliminate duplicates Z: 23 31.666 1.947 1.076 0.945 0.955 0.864 CB 1.210 23 residues pruned to eliminate duplicates Z: 19 17.478 1.749 0.740 0.870 0.944 0.611 CB 1.046 18 residues pruned to eliminate duplicates Z: 18 13.360 1.635 0.621 0.899 1.000 0.647 CB 0.874 15 residues pruned to eliminate duplicates Z: 26 31.664 1.830 0.797 0.941 0.960 0.560 CA 1.392 25 residues pruned to eliminate duplicates Z: 21 27.119 2.015 0.764 0.942 1.000 0.800 CB 1.183 21 residues pruned to eliminate duplicates Z: 28 27.154 1.686 0.691 0.911 1.000 0.667 CA 1.300 28 residues pruned to eliminate duplicates Z: 26 27.708 1.870 0.772 0.883 0.960 0.840 CB 1.260 26 residues pruned to eliminate duplicates Z: 20 19.406 1.757 0.776 0.909 0.895 0.737 CB 1.132 21 residues pruned to eliminate duplicates Z: 23 25.859 1.765 0.881 0.908 1.000 0.409 CB 1.179 23 residues pruned to eliminate duplicates Z: 18 16.348 1.746 0.573 0.900 0.941 0.882 CB 1.095 18 residues pruned to eliminate duplicates Z: 33 20.762 1.645 0.472 0.835 0.938 0.719 CA 1.211 33 residues pruned to eliminate duplicates Z: 10 10.388 1.688 0.752 0.823 1.000 0.778 CB 0.885 10 residues pruned to eliminate duplicates Z: 25 23.373 1.669 0.795 0.881 0.917 0.542 CB 1.259 25 residues pruned to eliminate duplicates Z: 17 11.962 1.713 0.455 0.819 0.875 0.438 CB 1.039 17 residues pruned to eliminate duplicates Z: 18 19.420 1.784 0.631 0.907 1.000 0.765 CB 1.150 19 residues pruned to eliminate duplicates Z: 6 5.980 1.637 0.534 0.697 1.000 0.800 CB 0.890 7 residues pruned to eliminate duplicates Z: 21 18.809 1.880 0.439 0.871 0.950 0.850 CA 1.194 21 residues pruned to eliminate duplicates Z: 18 16.043 1.667 0.786 0.924 1.000 0.647 CB 0.918 18 residues pruned to eliminate duplicates Z: 12 4.132 1.597 0.254 0.383 0.818 0.636 CB 0.860 Z: 20 32.249 2.025 1.037 0.936 1.000 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 27 14.260 1.814 -0.005 0.922 1.000 0.885 CB 1.090 27 residues pruned to eliminate duplicates Z: 20 14.507 1.647 0.435 0.879 1.000 0.737 CB 1.021 20 residues pruned to eliminate duplicates Z: 11 8.534 1.595 0.897 0.801 0.900 0.600 CB 0.762 11 residues pruned to eliminate duplicates Z: 10 12.176 1.682 0.672 0.885 1.000 0.667 CB 1.042 10 residues pruned to eliminate duplicates Z: 24 21.035 1.790 0.811 0.893 0.913 0.652 CB 1.064 24 residues pruned to eliminate duplicates Z: 6 3.268 1.584 0.375 0.791 0.600 0.600 CB 0.867 Z: 19 19.905 1.743 0.927 0.848 1.000 0.389 CA 1.036 19 residues pruned to eliminate duplicates Z: 28 28.455 1.677 0.852 0.888 1.000 0.667 CA 1.270 28 residues pruned to eliminate duplicates Z: 7 5.690 1.616 0.153 0.746 1.000 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 30 31.212 1.915 0.937 0.853 0.966 0.483 CB 1.196 26 residues pruned to eliminate duplicates Z: 7 2.121 1.371 0.501 0.530 0.667 0.500 CB 0.613 Z: 32 26.660 1.802 0.923 0.849 0.935 0.290 CB 1.095 32 residues pruned to eliminate duplicates Z: 7 3.798 1.679 -0.017 0.418 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 22 24.057 1.833 0.916 0.817 0.952 0.524 CB 1.191 22 residues pruned to eliminate duplicates Z: 20 6.801 1.523 0.612 0.565 0.789 0.579 CB 0.756 20 residues pruned to eliminate duplicates Z: 17 21.185 1.838 0.726 0.904 0.875 0.625 CA 1.359 17 residues pruned to eliminate duplicates Z: 18 21.999 1.740 0.751 0.918 0.941 0.765 CA 1.312 16 residues pruned to eliminate duplicates Z: 27 16.396 1.860 0.263 0.921 0.923 0.731 CB 1.043 27 residues pruned to eliminate duplicates Z: 28 13.473 1.802 0.198 0.898 0.926 0.741 CB 0.928 28 residues pruned to eliminate duplicates Z: 21 23.548 1.788 0.532 0.920 1.000 0.850 CA 1.354 21 residues pruned to eliminate duplicates Z: 22 28.481 2.015 0.919 0.948 0.952 0.762 CB 1.166 22 residues pruned to eliminate duplicates Z: 29 24.297 1.836 0.869 0.930 0.964 0.464 CB 0.971 30 residues pruned to eliminate duplicates Z: 25 21.331 1.747 0.450 0.933 1.000 0.875 CA 1.199 25 residues pruned to eliminate duplicates Z: 24 24.942 1.638 0.963 0.886 1.000 0.522 CB 1.167 24 residues pruned to eliminate duplicates Z: 22 27.279 1.982 0.878 0.929 1.000 0.810 CB 1.119 22 residues pruned to eliminate duplicates Z: 26 21.284 1.766 0.841 0.872 0.920 0.640 CB 1.038 33 residues pruned to eliminate duplicates Z: 16 19.449 1.782 0.844 0.888 1.000 0.800 CB 1.101 18 residues pruned to eliminate duplicates Z: 13 14.014 1.893 0.400 0.625 1.000 0.750 CA 1.357 13 residues pruned to eliminate duplicates Z: 26 13.636 1.830 0.224 0.943 0.920 0.800 CB 0.917 26 residues pruned to eliminate duplicates Z: 22 19.625 1.972 0.478 0.896 0.905 0.714 CB 1.164 22 residues pruned to eliminate duplicates Z: 27 28.552 1.823 0.642 0.914 1.000 0.615 CB 1.323 27 residues pruned to eliminate duplicates Z: 15 17.503 1.951 0.574 0.679 1.000 0.857 CA 1.292 15 residues pruned to eliminate duplicates Z: 11 5.127 1.681 0.197 0.406 0.900 0.600 CB 0.988 11 residues pruned to eliminate duplicates Z: 22 26.835 1.958 0.840 0.931 0.952 0.714 CB 1.192 22 residues pruned to eliminate duplicates Z: 29 21.937 1.859 0.462 0.928 1.000 0.571 CB 1.068 29 residues pruned to eliminate duplicates Z: 23 19.419 1.802 0.781 0.910 0.909 0.773 CB 1.007 23 residues pruned to eliminate duplicates Z: 18 18.360 1.655 0.838 0.883 0.941 0.588 CB 1.125 18 residues pruned to eliminate duplicates Z: 22 31.210 1.957 1.146 0.943 1.000 0.810 CB 1.124 22 residues pruned to eliminate duplicates Z: 29 20.463 1.841 0.449 0.911 0.964 0.821 CB 1.065 29 residues pruned to eliminate duplicates Z: 28 32.702 1.893 1.059 0.920 0.926 0.333 CB 1.227 28 residues pruned to eliminate duplicates Z: 28 33.370 1.961 1.050 0.890 1.000 0.481 CB 1.149 28 residues pruned to eliminate duplicates Z: 20 18.594 1.761 0.717 0.929 0.947 0.579 CB 1.042 20 residues pruned to eliminate duplicates Z: 21 15.333 1.622 1.007 0.872 0.950 0.650 CB 0.808 21 residues pruned to eliminate duplicates Z: 30 16.505 1.829 0.167 0.891 0.966 0.759 CB 1.069 30 residues pruned to eliminate duplicates Z: 30 34.618 1.852 0.894 0.936 1.000 0.586 CB 1.276 30 residues pruned to eliminate duplicates Z: 28 25.584 1.663 0.727 0.922 1.000 0.926 CA 1.205 28 residues pruned to eliminate duplicates Z: 7 10.225 1.618 0.645 0.820 1.000 1.000 CA 1.188 7 residues pruned to eliminate duplicates Z: 14 9.077 1.636 0.627 0.697 0.923 0.462 CB 0.856 11 residues pruned to eliminate duplicates Z: 10 10.822 1.855 0.414 0.863 0.889 0.444 CB 1.136 10 residues pruned to eliminate duplicates 7 1.943 1.387 0.232 0.267 0.667 0.500 CB 0.908 ? Z: 28 33.307 1.764 0.864 0.921 1.000 0.630 CB 1.372 28 residues pruned to eliminate duplicates Z: 7 3.174 1.485 -0.011 0.438 0.833 0.333 CB 1.128 10 residues pruned to eliminate duplicates Z: 14 15.191 1.777 0.578 0.915 0.923 0.846 CB 1.151 14 residues pruned to eliminate duplicates Z: 7 5.049 1.350 0.781 0.791 0.833 0.667 CA 0.797 7 residues pruned to eliminate duplicates Z: 25 19.263 1.739 0.526 0.906 1.000 0.750 CB 1.054 25 residues pruned to eliminate duplicates Z: 30 17.862 1.794 0.279 0.876 0.966 0.621 CB 1.088 30 residues pruned to eliminate duplicates Z: 19 25.969 1.789 0.958 0.897 0.944 0.611 CA 1.324 19 residues pruned to eliminate duplicates Z: 19 16.764 1.717 0.671 0.916 0.944 0.389 CB 1.029 19 residues pruned to eliminate duplicates Z: 17 20.778 1.843 0.726 0.854 0.875 0.812 CA 1.379 17 residues pruned to eliminate duplicates Z: 7 3.883 1.606 0.006 0.397 0.833 0.500 CA 1.313 7 residues pruned to eliminate duplicates Z: 31 29.275 1.840 0.868 0.889 0.967 0.467 CB 1.158 31 residues pruned to eliminate duplicates Z: 10 4.369 1.393 0.773 0.456 0.667 0.333 C 0.925 Z: 31 24.883 1.779 1.023 0.760 0.900 0.467 CB 1.113 31 residues pruned to eliminate duplicates Z: 35 36.782 1.923 0.914 0.889 1.000 0.618 CB 1.234 35 residues pruned to eliminate duplicates Z: 29 25.196 1.759 0.848 0.862 0.929 0.643 CB 1.158 29 residues pruned to eliminate duplicates Z: 23 23.741 1.945 0.814 0.924 0.909 0.682 CB 1.109 23 residues pruned to eliminate duplicates Z: 8 2.243 1.441 0.097 0.308 0.714 0.429 CB 0.929 Z: 7 8.514 1.752 0.652 0.701 1.000 0.833 CB 1.000 7 residues pruned to eliminate duplicates Z: 20 19.969 1.763 0.781 0.909 0.947 0.737 CB 1.093 19 residues pruned to eliminate duplicates Z: 28 36.092 1.900 1.143 0.941 0.963 0.556 CB 1.229 28 residues pruned to eliminate duplicates Z: 29 22.730 1.882 0.519 0.923 0.964 0.679 CB 1.096 29 residues pruned to eliminate duplicates Z: 22 28.401 1.995 0.703 0.920 1.000 0.857 CB 1.284 22 residues pruned to eliminate duplicates Z: 22 24.730 1.814 0.921 0.818 0.905 0.429 CA 1.299 22 residues pruned to eliminate duplicates Z: 18 16.366 1.769 0.300 0.941 1.000 1.000 CB 1.197 18 residues pruned to eliminate duplicates Z: 14 12.956 1.759 0.245 0.899 1.000 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 29 19.131 1.842 0.410 0.923 0.964 0.786 CB 1.014 29 residues pruned to eliminate duplicates Z: 10 8.703 1.650 0.568 0.684 0.667 0.333 CB 1.421 10 residues pruned to eliminate duplicates Z: 21 16.018 1.664 0.618 0.830 0.900 0.600 CB 1.111 21 residues pruned to eliminate duplicates Z: 33 32.319 1.809 0.989 0.888 0.969 0.594 CB 1.181 33 residues pruned to eliminate duplicates Z: 13 14.861 1.947 0.704 0.610 1.000 0.667 CA 1.165 15 residues pruned to eliminate duplicates Z: 15 23.063 1.864 1.004 0.900 0.857 0.429 CA 1.376 15 residues pruned to eliminate duplicates Z: 10 5.002 1.444 0.685 0.880 1.000 0.667 CB 0.497 Z: 27 25.221 1.669 0.770 0.907 1.000 0.615 CB 1.190 27 residues pruned to eliminate duplicates Z: 11 10.646 1.659 0.803 0.792 0.900 0.600 CB 0.967 11 residues pruned to eliminate duplicates Z: 29 27.939 1.893 0.700 0.861 0.964 0.786 CB 1.250 29 residues pruned to eliminate duplicates Z: 13 15.898 1.794 0.873 0.890 0.917 0.417 CB 1.072 13 residues pruned to eliminate duplicates Z: 28 23.451 1.613 0.855 0.898 0.926 0.444 CB 1.165 28 residues pruned to eliminate duplicates Z: 15 15.807 1.652 0.643 0.903 0.929 0.643 CA 1.196 15 residues pruned to eliminate duplicates Z: 14 19.184 1.804 0.675 0.888 0.923 0.769 CA 1.374 14 residues pruned to eliminate duplicates Z: 14 10.189 1.744 0.586 0.906 0.769 0.231 CB 0.945 14 residues pruned to eliminate duplicates Z: 30 18.833 1.812 0.451 0.881 0.931 0.759 CB 1.034 30 residues pruned to eliminate duplicates Z: 7 2.241 1.398 0.351 0.410 0.833 0.667 CB 0.639 7 residues pruned to eliminate duplicates Z: 10 8.557 1.637 0.610 0.890 0.889 0.889 CB 0.876 10 residues pruned to eliminate duplicates Z: 6 3.180 1.398 0.121 0.473 0.800 0.600 N 1.166 Z: 29 15.385 1.763 0.091 0.917 0.964 0.893 CB 1.107 29 residues pruned to eliminate duplicates Z: 45 36.681 1.893 0.794 0.812 0.955 0.682 CB 1.300 49 residues pruned to eliminate duplicates Z: 13 13.641 1.917 0.623 0.584 1.000 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 6 2.401 1.332 0.165 0.568 0.800 0.600 CB 0.809 Z: 12 16.992 1.880 0.602 0.872 1.000 1.000 CA 1.240 12 residues pruned to eliminate duplicates Z: 25 25.175 1.863 0.756 0.917 1.000 0.875 CA 1.109 25 residues pruned to eliminate duplicates Z: 19 8.202 1.606 0.500 0.504 0.778 0.389 CB 1.028 20 residues pruned to eliminate duplicates Z: 17 12.898 1.678 0.319 0.933 1.000 0.812 CB 1.017 17 residues pruned to eliminate duplicates Z: 15 16.062 1.687 0.620 0.882 0.929 0.500 CB 1.224 15 residues pruned to eliminate duplicates Z: 28 22.041 1.633 0.638 0.895 0.963 0.889 CA 1.182 28 residues pruned to eliminate duplicates 313 residues left after pruning, divided into chains as follows: A: 29 B: 27 C: 20 D: 16 E: 20 F: 52 G: 10 H: 12 I: 54 J: 73 CC for partial structure against native data = 42.65 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.352, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.402, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.478, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.482, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.490, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.494, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.500, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.503, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.507, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1642 peaks > 0.5 sigma used to seed fragment search Space for about 398 unique residues taking solvent into account 376 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 34.624 2.030 0.633 0.927 0.964 0.857 CA 1.435 B: 28 36.734 2.129 0.532 0.944 1.000 0.963 CA 1.501 C: 23 27.344 2.097 0.457 0.920 1.000 0.909 CA 1.343 D: 27 30.889 2.001 0.619 0.887 0.962 0.808 CA 1.403 27 residues pruned to eliminate duplicates E: 28 35.914 1.935 0.743 0.917 1.000 0.778 CB 1.446 F: 29 31.069 2.060 0.371 0.898 1.000 0.821 CA 1.486 G: 16 22.083 2.037 0.521 0.910 0.933 0.667 CB 1.398 H: 29 34.521 2.117 0.492 0.936 0.964 0.929 CA 1.492 28 residues pruned to eliminate duplicates I: 16 27.776 2.040 0.715 0.895 1.000 0.733 CB 1.469 J: 25 37.177 2.057 0.823 0.937 0.958 0.833 CB 1.470 25 residues pruned to eliminate duplicates K: 30 35.543 2.077 0.588 0.887 0.966 0.655 CA 1.493 29 residues pruned to eliminate duplicates L: 32 27.225 1.960 0.350 0.826 1.000 0.839 CA 1.394 32 residues pruned to eliminate duplicates M: 38 39.362 2.094 0.523 0.876 0.919 0.811 CB 1.604 29 residues pruned to eliminate duplicates N: 24 17.283 1.944 0.346 0.568 1.000 0.565 CB 1.289 O: 25 36.352 2.105 0.840 0.936 0.875 0.458 CB 1.524 25 residues pruned to eliminate duplicates P: 24 40.728 2.044 0.966 0.936 1.000 0.826 CA 1.472 23 residues pruned to eliminate duplicates Q: 29 34.568 2.111 0.499 0.918 1.000 0.929 CA 1.456 30 residues pruned to eliminate duplicates R: 24 23.101 1.930 0.741 0.815 0.826 0.435 CA 1.319 S: 29 36.537 2.120 0.516 0.927 1.000 0.929 CA 1.505 29 residues pruned to eliminate duplicates T: 26 43.730 2.017 0.960 0.880 1.000 0.520 CB 1.604 29 residues pruned to eliminate duplicates U: 16 27.244 2.057 0.732 0.884 1.000 0.667 CB 1.427 16 residues pruned to eliminate duplicates V: 27 30.280 1.885 0.769 0.924 0.962 0.731 CB 1.301 W: 15 19.452 1.903 0.673 0.860 0.929 0.786 CB 1.293 15 residues pruned to eliminate duplicates X: 15 24.180 2.024 0.797 0.906 0.929 0.643 CB 1.361 15 residues pruned to eliminate duplicates Y: 17 19.025 1.837 0.839 0.895 1.000 0.938 CA 1.009 17 residues pruned to eliminate duplicates Z: 28 33.703 2.059 0.590 0.881 0.926 0.815 CB 1.549 28 residues pruned to eliminate duplicates Z: 23 36.019 2.117 0.652 0.939 1.000 0.864 CA 1.526 23 residues pruned to eliminate duplicates Z: 10 17.752 2.049 0.673 0.881 1.000 0.778 CA 1.250 10 residues pruned to eliminate duplicates Z: 23 36.514 2.143 0.823 0.930 0.955 0.727 CB 1.460 23 residues pruned to eliminate duplicates Z: 30 37.624 2.055 0.844 0.855 0.966 0.414 CB 1.410 28 residues pruned to eliminate duplicates Z: 39 32.207 2.055 0.247 0.854 0.974 0.816 CA 1.546 39 residues pruned to eliminate duplicates Z: 17 24.052 1.971 0.589 0.889 1.000 0.812 CB 1.382 17 residues pruned to eliminate duplicates Z: 6 2.409 1.468 0.173 0.535 0.800 0.400 CB 0.756 6 residues pruned to eliminate duplicates Z: 26 27.413 1.897 0.645 0.913 0.960 0.600 CB 1.295 27 residues pruned to eliminate duplicates Z: 26 32.118 1.985 0.552 0.943 1.000 0.960 CA 1.445 26 residues pruned to eliminate duplicates Z: 30 24.332 1.946 0.499 0.874 0.966 0.621 CB 1.168 16 residues pruned to eliminate duplicates Z: 13 12.216 1.816 0.572 0.752 0.917 0.750 CB 1.077 Z: 23 36.886 2.138 0.827 0.939 1.000 0.909 CB 1.399 24 residues pruned to eliminate duplicates Z: 28 41.101 1.989 0.807 0.954 1.000 0.815 CB 1.513 31 residues pruned to eliminate duplicates Z: 14 21.126 1.902 0.803 0.761 0.846 0.615 CB 1.601 12 residues pruned to eliminate duplicates Z: 22 36.102 2.098 0.818 0.929 0.952 0.667 CA 1.517 22 residues pruned to eliminate duplicates Z: 31 33.690 1.872 0.672 0.879 1.000 0.767 CA 1.424 31 residues pruned to eliminate duplicates Z: 29 53.577 2.157 1.035 0.919 1.000 0.679 CA 1.625 25 residues pruned to eliminate duplicates Z: 31 23.157 1.920 0.402 0.864 0.933 0.600 CB 1.234 31 residues pruned to eliminate duplicates Z: 24 36.970 2.010 0.975 0.887 1.000 0.783 CA 1.400 25 residues pruned to eliminate duplicates Z: 30 37.758 2.090 0.575 0.883 1.000 0.759 CA 1.541 30 residues pruned to eliminate duplicates Z: 32 35.910 1.966 1.035 0.818 0.903 0.387 CB 1.354 32 residues pruned to eliminate duplicates Z: 31 32.866 2.016 0.554 0.853 1.000 0.767 CA 1.416 31 residues pruned to eliminate duplicates Z: 25 32.056 2.011 0.937 0.908 0.875 0.417 CB 1.363 25 residues pruned to eliminate duplicates Z: 27 33.663 1.977 0.629 0.909 1.000 0.846 CB 1.455 27 residues pruned to eliminate duplicates Z: 23 32.551 2.142 0.734 0.950 0.955 0.909 CB 1.350 23 residues pruned to eliminate duplicates Z: 28 23.164 1.977 0.386 0.901 0.963 0.852 CB 1.205 28 residues pruned to eliminate duplicates Z: 24 38.204 2.063 0.920 0.952 0.957 0.870 CA 1.448 23 residues pruned to eliminate duplicates Z: 12 13.851 1.926 0.620 0.783 0.909 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 29 27.105 1.994 0.400 0.933 0.929 0.821 CA 1.379 29 residues pruned to eliminate duplicates Z: 39 31.428 1.959 0.324 0.822 0.974 0.868 CA 1.527 39 residues pruned to eliminate duplicates Z: 27 31.483 1.942 0.786 0.914 0.962 0.654 CB 1.309 24 residues pruned to eliminate duplicates Z: 27 28.262 2.009 0.371 0.948 1.000 0.962 CA 1.390 27 residues pruned to eliminate duplicates Z: 39 36.754 2.037 0.547 0.805 0.921 0.789 CA 1.574 39 residues pruned to eliminate duplicates Z: 52 33.112 2.022 0.401 0.757 0.961 0.765 CB 1.354 52 residues pruned to eliminate duplicates Z: 29 50.216 2.152 1.046 0.914 0.929 0.464 CA 1.642 29 residues pruned to eliminate duplicates Z: 27 27.574 1.926 0.780 0.939 0.846 0.462 CB 1.295 27 residues pruned to eliminate duplicates Z: 20 28.200 2.051 0.976 0.927 0.842 0.526 CB 1.329 20 residues pruned to eliminate duplicates Z: 35 15.362 1.888 0.491 0.523 0.824 0.559 CB 1.111 35 residues pruned to eliminate duplicates Z: 85 65.972 2.091 0.892 0.759 0.976 0.452 CB 1.481 89 residues pruned to eliminate duplicates Z: 30 39.697 2.025 0.934 0.927 0.966 0.552 CB 1.366 30 residues pruned to eliminate duplicates Z: 30 40.467 1.971 0.883 0.888 0.966 0.448 CB 1.510 30 residues pruned to eliminate duplicates Z: 14 18.168 1.763 0.655 0.929 1.000 0.769 CA 1.208 14 residues pruned to eliminate duplicates Z: 11 17.299 2.020 0.861 0.921 1.000 0.500 CB 1.024 11 residues pruned to eliminate duplicates Z: 17 20.680 1.955 0.587 0.822 0.938 0.750 CB 1.344 17 residues pruned to eliminate duplicates Z: 24 33.137 2.105 0.613 0.917 1.000 0.870 CB 1.436 24 residues pruned to eliminate duplicates Z: 30 26.993 2.019 0.418 0.892 0.966 0.724 CB 1.303 30 residues pruned to eliminate duplicates Z: 29 37.436 2.061 0.811 0.907 0.929 0.643 CB 1.450 29 residues pruned to eliminate duplicates Z: 31 37.305 1.989 0.758 0.863 0.933 0.600 CB 1.531 31 residues pruned to eliminate duplicates Z: 27 35.119 1.957 0.712 0.926 1.000 0.923 CB 1.442 28 residues pruned to eliminate duplicates Z: 27 30.535 1.903 0.795 0.927 1.000 0.654 CB 1.228 26 residues pruned to eliminate duplicates Z: 19 20.596 1.814 0.532 0.925 1.000 0.944 CB 1.226 Z: 30 28.881 1.990 0.515 0.941 1.000 0.655 CB 1.234 29 residues pruned to eliminate duplicates Z: 19 27.225 2.057 0.636 0.909 1.000 0.611 CB 1.354 19 residues pruned to eliminate duplicates Z: 26 31.687 1.955 0.620 0.930 1.000 0.920 CA 1.400 26 residues pruned to eliminate duplicates Z: 11 13.942 1.915 0.521 0.815 0.900 0.600 CA 1.279 11 residues pruned to eliminate duplicates Z: 26 37.584 2.046 0.845 0.954 0.960 0.680 CB 1.427 26 residues pruned to eliminate duplicates Z: 26 35.228 2.058 0.774 0.936 0.960 0.760 CB 1.401 26 residues pruned to eliminate duplicates Z: 28 30.577 1.934 0.655 0.897 0.926 0.667 CA 1.421 28 residues pruned to eliminate duplicates Z: 38 37.571 2.051 0.542 0.837 0.946 0.784 CB 1.545 38 residues pruned to eliminate duplicates Z: 24 27.823 2.006 0.610 0.901 0.913 0.565 CB 1.404 24 residues pruned to eliminate duplicates Z: 28 28.185 1.914 0.662 0.888 0.963 0.815 CA 1.276 28 residues pruned to eliminate duplicates Z: 27 27.906 1.993 0.317 0.909 1.000 0.923 CA 1.480 27 residues pruned to eliminate duplicates Z: 15 26.279 2.050 0.808 0.916 0.929 0.571 CB 1.441 15 residues pruned to eliminate duplicates Z: 23 38.490 2.157 0.930 0.958 0.955 0.864 CB 1.416 23 residues pruned to eliminate duplicates Z: 26 33.534 2.045 0.573 0.954 1.000 0.920 CA 1.434 26 residues pruned to eliminate duplicates Z: 30 24.971 1.965 0.324 0.919 0.966 0.793 CB 1.301 30 residues pruned to eliminate duplicates Z: 27 35.082 1.988 0.706 0.915 0.962 0.577 CA 1.492 27 residues pruned to eliminate duplicates Z: 28 36.574 2.135 0.619 0.918 0.926 0.778 CA 1.551 28 residues pruned to eliminate duplicates Z: 27 26.625 1.973 0.714 0.890 0.923 0.346 CB 1.204 27 residues pruned to eliminate duplicates Z: 26 28.273 1.882 0.689 0.911 0.960 0.600 CB 1.313 26 residues pruned to eliminate duplicates Z: 29 39.037 2.072 0.795 0.930 0.964 0.607 CB 1.439 29 residues pruned to eliminate duplicates Z: 27 31.190 1.875 0.862 0.896 0.923 0.500 CB 1.360 26 residues pruned to eliminate duplicates Z: 29 46.889 2.125 0.855 0.933 1.000 0.714 CA 1.569 29 residues pruned to eliminate duplicates Z: 28 37.526 2.052 0.708 0.926 1.000 0.852 CB 1.445 28 residues pruned to eliminate duplicates Z: 19 14.669 1.809 0.098 0.929 1.000 0.833 CB 1.218 19 residues pruned to eliminate duplicates Z: 30 42.547 2.064 0.873 0.889 0.966 0.655 CA 1.524 30 residues pruned to eliminate duplicates Z: 29 55.466 2.146 1.091 0.921 1.000 0.464 CB 1.644 29 residues pruned to eliminate duplicates Z: 28 23.483 2.003 0.371 0.934 0.926 0.815 CB 1.240 28 residues pruned to eliminate duplicates Z: 23 41.391 2.170 0.982 0.916 0.909 0.455 CA 1.594 23 residues pruned to eliminate duplicates Z: 27 30.469 1.848 0.702 0.922 1.000 0.692 CA 1.337 27 residues pruned to eliminate duplicates Z: 21 27.544 2.015 0.861 0.835 0.950 0.550 CA 1.295 21 residues pruned to eliminate duplicates Z: 24 31.003 2.108 0.733 0.905 0.957 0.913 CB 1.317 24 residues pruned to eliminate duplicates Z: 26 24.838 1.840 0.509 0.914 1.000 0.640 CB 1.265 26 residues pruned to eliminate duplicates Z: 29 32.139 2.023 0.420 0.885 0.964 0.714 CA 1.584 29 residues pruned to eliminate duplicates Z: 10 15.199 2.014 0.244 0.901 1.000 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 30 35.183 2.001 0.895 0.828 0.931 0.552 CB 1.394 30 residues pruned to eliminate duplicates Z: 26 37.772 2.028 0.927 0.945 0.960 0.680 CB 1.394 26 residues pruned to eliminate duplicates Z: 27 29.621 1.904 0.570 0.931 1.000 0.846 CA 1.359 27 residues pruned to eliminate duplicates Z: 29 35.903 2.115 0.579 0.910 1.000 0.929 CA 1.441 29 residues pruned to eliminate duplicates Z: 10 12.283 1.808 0.592 0.863 1.000 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 20 17.834 1.829 0.413 0.880 0.947 0.789 CB 1.211 20 residues pruned to eliminate duplicates Z: 27 26.877 1.857 0.549 0.910 1.000 0.923 CA 1.300 27 residues pruned to eliminate duplicates Z: 27 40.727 2.001 0.915 0.940 1.000 0.692 CB 1.447 27 residues pruned to eliminate duplicates Z: 16 23.442 2.031 0.461 0.906 1.000 0.867 CB 1.450 16 residues pruned to eliminate duplicates Z: 29 41.583 2.113 0.723 0.905 0.964 0.500 CA 1.593 29 residues pruned to eliminate duplicates Z: 8 2.585 1.315 0.500 0.217 0.857 0.429 CB 0.806 Z: 17 21.046 1.853 0.661 0.927 1.000 0.875 CB 1.198 17 residues pruned to eliminate duplicates Z: 20 20.159 1.860 0.546 0.897 0.947 0.737 CB 1.216 20 residues pruned to eliminate duplicates Z: 12 18.044 2.043 0.478 0.925 1.000 0.909 CB 1.264 12 residues pruned to eliminate duplicates Z: 27 27.324 1.883 0.568 0.904 1.000 0.808 CA 1.292 27 residues pruned to eliminate duplicates Z: 29 43.680 2.083 0.793 0.908 1.000 0.571 CA 1.570 29 residues pruned to eliminate duplicates Z: 21 27.358 2.012 1.056 0.892 0.900 0.500 CB 1.180 21 residues pruned to eliminate duplicates Z: 24 26.891 2.076 0.323 0.911 1.000 0.870 CA 1.447 24 residues pruned to eliminate duplicates Z: 76 57.930 2.036 0.899 0.765 0.933 0.453 CB 1.465 76 residues pruned to eliminate duplicates Z: 19 17.482 1.895 0.409 0.800 0.944 0.778 CA 1.257 19 residues pruned to eliminate duplicates Z: 23 32.048 2.169 0.707 0.904 0.864 0.591 CA 1.522 23 residues pruned to eliminate duplicates Z: 15 23.976 2.021 0.620 0.925 1.000 0.714 CB 1.374 15 residues pruned to eliminate duplicates Z: 27 31.595 1.908 0.770 0.940 0.962 0.692 CB 1.325 28 residues pruned to eliminate duplicates Z: 25 36.709 2.089 0.697 0.937 1.000 0.958 CA 1.471 25 residues pruned to eliminate duplicates Z: 27 29.188 2.042 0.706 0.921 0.923 0.615 CB 1.252 27 residues pruned to eliminate duplicates Z: 26 41.143 1.990 1.003 0.959 0.960 0.560 CB 1.474 27 residues pruned to eliminate duplicates Z: 30 25.147 1.973 0.297 0.931 0.966 0.828 CB 1.322 30 residues pruned to eliminate duplicates Z: 27 30.385 2.071 0.496 0.929 0.962 0.808 CA 1.400 27 residues pruned to eliminate duplicates Z: 23 39.772 2.102 1.154 0.944 0.955 0.545 CB 1.359 22 residues pruned to eliminate duplicates Z: 10 11.213 1.826 0.307 0.845 1.000 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 15.351 1.789 0.591 0.840 0.900 0.900 CA 1.414 11 residues pruned to eliminate duplicates Z: 28 22.920 1.926 0.491 0.871 0.889 0.630 CB 1.260 28 residues pruned to eliminate duplicates Z: 28 34.084 2.021 0.549 0.922 1.000 0.778 CB 1.474 28 residues pruned to eliminate duplicates Z: 29 43.090 2.076 0.970 0.889 0.929 0.571 CA 1.544 29 residues pruned to eliminate duplicates Z: 30 46.365 2.054 1.009 0.903 0.966 0.448 CB 1.540 30 residues pruned to eliminate duplicates Z: 11 18.100 2.090 0.566 0.815 1.000 0.700 CA 1.330 11 residues pruned to eliminate duplicates Z: 29 39.154 2.052 0.782 0.921 0.964 0.750 CB 1.476 29 residues pruned to eliminate duplicates Z: 30 22.113 1.989 0.254 0.925 0.931 0.759 CB 1.241 30 residues pruned to eliminate duplicates Z: 19 34.528 1.972 1.010 0.948 0.944 0.667 CB 1.502 19 residues pruned to eliminate duplicates Z: 28 28.863 1.848 0.563 0.911 1.000 0.630 CA 1.363 27 residues pruned to eliminate duplicates Z: 39 37.130 2.017 0.458 0.835 1.000 0.842 CA 1.534 39 residues pruned to eliminate duplicates Z: 22 40.446 2.177 0.905 0.922 1.000 0.667 CA 1.497 23 residues pruned to eliminate duplicates Z: 29 42.769 2.060 0.951 0.885 0.964 0.500 CB 1.505 29 residues pruned to eliminate duplicates Z: 27 40.244 1.993 0.894 0.960 1.000 0.846 CB 1.432 27 residues pruned to eliminate duplicates Z: 27 22.224 1.877 0.240 0.943 1.000 0.808 CB 1.298 27 residues pruned to eliminate duplicates Z: 25 29.413 1.993 0.494 0.937 1.000 0.958 CA 1.402 25 residues pruned to eliminate duplicates Z: 38 38.243 2.059 0.512 0.857 0.973 0.595 CB 1.530 38 residues pruned to eliminate duplicates Z: 29 37.390 2.036 0.860 0.938 0.929 0.607 CB 1.398 29 residues pruned to eliminate duplicates Z: 29 54.905 2.139 1.078 0.915 1.000 0.500 CB 1.649 29 residues pruned to eliminate duplicates Z: 27 37.773 1.998 0.775 0.922 1.000 0.885 CB 1.469 26 residues pruned to eliminate duplicates Z: 30 26.246 1.929 0.467 0.929 0.966 0.966 CA 1.248 29 residues pruned to eliminate duplicates Z: 26 38.942 2.091 0.867 0.918 1.000 0.440 CB 1.406 26 residues pruned to eliminate duplicates Z: 25 28.588 1.994 0.640 0.890 0.958 0.833 CB 1.339 24 residues pruned to eliminate duplicates Z: 72 46.683 2.049 0.560 0.721 0.958 0.746 CA 1.482 72 residues pruned to eliminate duplicates Z: 29 38.011 2.044 0.727 0.928 0.964 0.536 CB 1.478 29 residues pruned to eliminate duplicates Z: 27 30.096 1.900 0.992 0.937 0.923 0.462 CB 1.176 27 residues pruned to eliminate duplicates Z: 25 39.966 2.052 1.062 0.938 0.958 0.625 CB 1.399 25 residues pruned to eliminate duplicates Z: 59 51.751 2.048 0.610 0.861 0.966 0.707 CB 1.568 59 residues pruned to eliminate duplicates Z: 19 22.654 1.845 0.645 0.935 1.000 0.944 CB 1.226 19 residues pruned to eliminate duplicates Z: 22 14.783 1.970 0.278 0.564 0.905 0.429 CB 1.331 22 residues pruned to eliminate duplicates Z: 27 28.305 2.003 0.620 0.925 0.923 0.769 CB 1.300 27 residues pruned to eliminate duplicates Z: 30 27.150 2.010 0.517 0.901 0.931 0.586 CB 1.268 30 residues pruned to eliminate duplicates Z: 8 4.797 1.614 0.269 0.567 0.714 0.571 O 1.161 Z: 17 18.156 1.897 0.334 0.934 1.000 0.875 CA 1.251 17 residues pruned to eliminate duplicates Z: 26 42.009 2.056 1.042 0.943 0.960 0.360 CB 1.445 26 residues pruned to eliminate duplicates Z: 20 20.803 1.854 0.580 0.922 0.947 0.842 CB 1.210 20 residues pruned to eliminate duplicates Z: 27 24.914 2.041 0.428 0.928 0.923 0.808 CB 1.272 27 residues pruned to eliminate duplicates Z: 19 18.047 1.816 0.482 0.884 1.000 0.667 CB 1.142 19 residues pruned to eliminate duplicates Z: 26 36.251 1.923 0.935 0.926 0.960 0.440 CB 1.423 27 residues pruned to eliminate duplicates Z: 11 9.474 1.783 0.326 0.808 1.000 0.600 CB 0.969 11 residues pruned to eliminate duplicates Z: 26 28.037 1.845 0.631 0.945 0.960 0.680 CB 1.344 26 residues pruned to eliminate duplicates Z: 19 20.751 1.834 0.503 0.946 1.000 0.778 CB 1.227 19 residues pruned to eliminate duplicates Z: 10 20.459 2.069 0.791 0.894 1.000 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 11 11.677 1.791 0.529 0.888 1.000 1.000 CA 0.972 11 residues pruned to eliminate duplicates Z: 25 33.269 2.042 0.848 0.954 0.917 0.583 CB 1.350 25 residues pruned to eliminate duplicates Z: 11 16.920 1.926 0.576 0.848 1.000 0.500 CA 1.308 11 residues pruned to eliminate duplicates Z: 19 20.511 1.886 0.615 0.915 0.944 0.778 CB 1.188 19 residues pruned to eliminate duplicates Z: 27 27.587 1.936 0.659 0.906 0.923 0.731 CB 1.298 27 residues pruned to eliminate duplicates Z: 29 40.351 2.120 0.675 0.904 0.964 0.679 CA 1.587 29 residues pruned to eliminate duplicates Z: 29 24.251 1.940 0.420 0.926 0.964 0.571 CB 1.210 29 residues pruned to eliminate duplicates Z: 30 32.880 1.997 0.871 0.856 0.862 0.448 CB 1.398 30 residues pruned to eliminate duplicates Z: 31 39.105 2.009 0.695 0.883 1.000 0.700 CA 1.516 31 residues pruned to eliminate duplicates Z: 10 13.790 1.863 0.347 0.895 1.000 0.667 CB 1.313 10 residues pruned to eliminate duplicates Z: 28 21.151 1.960 0.297 0.881 0.963 0.667 CB 1.204 28 residues pruned to eliminate duplicates Z: 24 34.621 2.044 0.890 0.855 0.913 0.435 CB 1.510 24 residues pruned to eliminate duplicates Z: 29 36.114 2.062 0.756 0.916 0.893 0.643 CB 1.491 29 residues pruned to eliminate duplicates Z: 9 8.712 1.763 0.183 0.850 1.000 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 29 37.994 2.064 0.659 0.928 1.000 0.929 CA 1.468 30 residues pruned to eliminate duplicates Z: 15 27.107 2.015 0.780 0.915 1.000 0.714 CB 1.428 15 residues pruned to eliminate duplicates Z: 26 27.867 1.974 0.634 0.924 0.960 0.480 CB 1.264 26 residues pruned to eliminate duplicates Z: 29 31.697 2.003 0.826 0.889 0.857 0.357 CB 1.376 29 residues pruned to eliminate duplicates Z: 28 32.943 1.865 0.869 0.927 0.926 0.556 CB 1.377 28 residues pruned to eliminate duplicates Z: 19 16.353 1.799 0.342 0.918 1.000 0.833 CB 1.126 19 residues pruned to eliminate duplicates Z: 26 34.904 2.020 0.844 0.939 1.000 0.600 CB 1.302 26 residues pruned to eliminate duplicates Z: 20 15.791 1.790 0.184 0.916 1.000 0.895 CB 1.207 20 residues pruned to eliminate duplicates Z: 36 36.292 2.044 0.464 0.883 0.971 0.800 CA 1.526 36 residues pruned to eliminate duplicates Z: 29 39.223 2.029 0.901 0.933 0.964 0.607 CB 1.391 30 residues pruned to eliminate duplicates Z: 10 8.235 1.768 0.177 0.811 1.000 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 29 50.697 2.043 1.185 0.940 0.964 0.500 CB 1.546 29 residues pruned to eliminate duplicates Z: 10 11.418 1.684 0.916 0.843 0.778 0.667 CA 1.129 10 residues pruned to eliminate duplicates Z: 31 34.848 2.035 0.872 0.723 0.900 0.767 CA 1.517 31 residues pruned to eliminate duplicates Z: 29 49.278 2.135 1.026 0.904 0.964 0.500 CA 1.591 29 residues pruned to eliminate duplicates Z: 32 44.061 2.145 0.980 0.796 1.000 0.613 CB 1.438 32 residues pruned to eliminate duplicates Z: 31 20.610 1.922 0.233 0.902 0.933 0.833 CB 1.213 31 residues pruned to eliminate duplicates Z: 28 19.927 1.967 0.299 0.855 0.926 0.704 CB 1.197 28 residues pruned to eliminate duplicates Z: 19 16.459 1.854 0.544 0.868 0.833 0.611 CB 1.189 19 residues pruned to eliminate duplicates Z: 27 30.824 1.862 0.766 0.927 0.962 0.538 CB 1.340 27 residues pruned to eliminate duplicates Z: 27 45.153 2.069 1.059 0.947 1.000 0.462 CB 1.437 28 residues pruned to eliminate duplicates Z: 10 10.143 1.630 0.664 0.910 1.000 0.556 CB 0.884 Z: 10 6.430 1.539 0.202 0.821 0.889 0.889 CB 0.987 10 residues pruned to eliminate duplicates Z: 29 30.187 1.802 0.697 0.920 1.000 0.786 CB 1.315 29 residues pruned to eliminate duplicates Z: 38 32.949 2.062 0.433 0.817 0.946 0.730 CB 1.471 38 residues pruned to eliminate duplicates Z: 27 29.519 2.065 0.306 0.931 1.000 0.885 CA 1.500 27 residues pruned to eliminate duplicates Z: 29 22.140 1.809 0.472 0.849 0.964 0.714 CB 1.208 29 residues pruned to eliminate duplicates Z: 16 21.374 1.961 0.685 0.877 1.000 0.533 CB 1.214 16 residues pruned to eliminate duplicates Z: 28 24.926 2.017 0.546 0.687 0.963 0.667 CB 1.346 28 residues pruned to eliminate duplicates Z: 29 36.139 2.103 0.616 0.891 1.000 0.857 CA 1.444 29 residues pruned to eliminate duplicates Z: 30 39.793 2.082 0.693 0.939 1.000 0.862 CA 1.458 30 residues pruned to eliminate duplicates Z: 6 4.458 1.760 0.353 0.693 0.600 0.400 CA 1.170 6 residues pruned to eliminate duplicates Z: 27 29.846 1.864 0.727 0.896 0.962 0.615 CB 1.355 27 residues pruned to eliminate duplicates Z: 23 38.326 2.093 0.822 0.940 1.000 0.682 CA 1.488 23 residues pruned to eliminate duplicates Z: 14 10.245 1.707 0.419 0.729 0.923 0.769 CB 1.034 14 residues pruned to eliminate duplicates Z: 29 39.910 2.050 0.920 0.885 0.964 0.357 CB 1.435 29 residues pruned to eliminate duplicates Z: 28 30.064 1.986 0.708 0.943 0.963 0.519 CB 1.228 28 residues pruned to eliminate duplicates Z: 29 45.452 2.132 0.897 0.921 0.929 0.500 CB 1.609 29 residues pruned to eliminate duplicates Z: 27 36.877 1.985 0.882 0.916 0.962 0.577 CB 1.421 27 residues pruned to eliminate duplicates Z: 18 21.452 1.770 0.720 0.931 0.941 0.471 CB 1.269 18 residues pruned to eliminate duplicates Z: 19 23.661 1.831 0.822 0.933 1.000 0.722 CB 1.167 19 residues pruned to eliminate duplicates Z: 20 25.174 1.983 0.604 0.893 0.947 0.579 CB 1.377 20 residues pruned to eliminate duplicates Z: 40 36.883 2.048 0.606 0.827 0.897 0.615 CB 1.508 40 residues pruned to eliminate duplicates Z: 10 11.077 1.898 0.338 0.867 1.000 0.778 CB 1.063 10 residues pruned to eliminate duplicates Z: 24 18.047 1.954 0.368 0.606 0.957 0.522 CB 1.331 24 residues pruned to eliminate duplicates Z: 28 22.976 1.989 0.545 0.887 0.889 0.593 CB 1.167 28 residues pruned to eliminate duplicates Z: 33 26.465 2.045 0.287 0.777 0.938 0.750 CA 1.485 33 residues pruned to eliminate duplicates Z: 21 26.974 1.944 0.969 0.695 1.000 0.450 CA 1.319 21 residues pruned to eliminate duplicates Z: 28 31.445 1.922 0.778 0.881 1.000 0.778 CB 1.282 28 residues pruned to eliminate duplicates Z: 30 36.827 2.047 0.552 0.886 1.000 0.793 CB 1.552 30 residues pruned to eliminate duplicates Z: 27 34.013 1.859 0.930 0.925 0.962 0.769 CA 1.357 26 residues pruned to eliminate duplicates Z: 21 15.488 1.949 0.244 0.624 0.950 0.550 CB 1.337 21 residues pruned to eliminate duplicates Z: 58 51.036 2.030 0.863 0.743 0.965 0.526 CB 1.491 58 residues pruned to eliminate duplicates Z: 20 21.016 1.825 0.800 0.910 0.947 0.684 CB 1.099 19 residues pruned to eliminate duplicates Z: 28 29.080 1.843 0.618 0.928 1.000 0.815 CA 1.315 28 residues pruned to eliminate duplicates Z: 27 31.827 1.893 0.875 0.892 0.923 0.577 CA 1.368 27 residues pruned to eliminate duplicates Z: 27 26.623 2.028 0.372 0.904 0.962 0.692 CA 1.390 27 residues pruned to eliminate duplicates Z: 28 24.512 1.842 0.420 0.930 1.000 0.889 CA 1.261 28 residues pruned to eliminate duplicates Z: 28 22.696 1.968 0.228 0.914 0.963 0.778 CB 1.327 28 residues pruned to eliminate duplicates Z: 26 26.677 1.890 0.614 0.936 0.960 0.600 CB 1.269 26 residues pruned to eliminate duplicates Z: 12 7.256 1.659 0.204 0.767 0.909 0.545 CB 0.951 12 residues pruned to eliminate duplicates Z: 18 18.994 1.864 0.445 0.820 0.882 0.588 CB 1.469 18 residues pruned to eliminate duplicates Z: 23 27.380 2.127 0.425 0.937 0.955 0.864 CB 1.404 23 residues pruned to eliminate duplicates Z: 28 31.307 2.008 0.737 0.951 0.926 0.593 CB 1.285 28 residues pruned to eliminate duplicates Z: 21 17.907 2.023 0.337 0.654 0.950 0.550 CB 1.350 21 residues pruned to eliminate duplicates Z: 11 16.456 1.909 0.464 0.897 1.000 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 7 3.056 1.320 1.045 0.276 0.667 0.500 CB 0.893 Z: 27 27.399 1.858 0.540 0.922 1.000 0.731 CA 1.320 26 residues pruned to eliminate duplicates Z: 25 25.339 1.948 0.810 0.646 0.917 0.458 CB 1.396 25 residues pruned to eliminate duplicates Z: 10 10.249 1.672 0.788 0.871 1.000 0.667 CB 0.833 10 residues pruned to eliminate duplicates Z: 11 22.565 1.977 0.729 0.810 1.000 0.700 CA 1.594 11 residues pruned to eliminate duplicates Z: 27 26.985 1.850 0.533 0.933 1.000 0.885 CA 1.302 27 residues pruned to eliminate duplicates Z: 28 26.325 1.848 0.433 0.913 1.000 0.741 CA 1.354 28 residues pruned to eliminate duplicates Z: 22 27.920 2.165 0.453 0.934 0.952 0.905 CB 1.417 22 residues pruned to eliminate duplicates Z: 17 17.630 1.952 0.260 0.866 1.000 0.750 CB 1.312 17 residues pruned to eliminate duplicates Z: 26 39.365 2.038 1.090 0.947 0.960 0.400 CB 1.331 26 residues pruned to eliminate duplicates Z: 28 22.548 1.967 0.587 0.871 0.889 0.519 CB 1.141 28 residues pruned to eliminate duplicates Z: 27 24.127 2.057 0.397 0.672 0.962 0.769 CB 1.461 27 residues pruned to eliminate duplicates Z: 66 40.302 1.986 0.753 0.686 0.908 0.338 CB 1.334 66 residues pruned to eliminate duplicates Z: 31 41.242 2.057 0.796 0.898 1.000 0.733 CA 1.458 31 residues pruned to eliminate duplicates Z: 19 16.282 1.774 0.294 0.936 1.000 0.833 CB 1.164 19 residues pruned to eliminate duplicates Z: 17 19.289 1.938 0.474 0.823 0.938 0.688 CB 1.361 17 residues pruned to eliminate duplicates Z: 18 18.624 1.940 0.225 0.928 1.000 0.765 CB 1.331 19 residues pruned to eliminate duplicates Z: 29 32.622 1.955 0.691 0.863 0.893 0.679 CB 1.533 29 residues pruned to eliminate duplicates Z: 26 39.839 2.119 0.980 0.873 0.960 0.440 CB 1.442 26 residues pruned to eliminate duplicates Z: 30 23.947 1.782 0.590 0.838 0.897 0.828 CB 1.309 31 residues pruned to eliminate duplicates Z: 19 25.062 1.849 0.845 0.938 1.000 0.833 CB 1.204 20 residues pruned to eliminate duplicates Z: 19 21.593 1.842 0.569 0.921 1.000 0.833 CB 1.239 19 residues pruned to eliminate duplicates Z: 24 36.735 2.024 0.917 0.907 0.957 0.478 CB 1.468 24 residues pruned to eliminate duplicates Z: 11 15.251 1.854 0.521 0.782 0.900 0.700 CB 1.484 11 residues pruned to eliminate duplicates Z: 19 17.539 1.823 0.396 0.906 1.000 0.778 CB 1.155 19 residues pruned to eliminate duplicates Z: 31 38.912 1.998 0.800 0.909 1.000 0.600 CB 1.402 31 residues pruned to eliminate duplicates Z: 40 34.539 1.964 0.899 0.729 0.897 0.410 CB 1.345 40 residues pruned to eliminate duplicates Z: 28 41.097 1.937 1.045 0.934 1.000 0.667 CB 1.393 28 residues pruned to eliminate duplicates Z: 27 25.763 1.910 0.489 0.872 1.000 0.731 CA 1.296 27 residues pruned to eliminate duplicates Z: 35 19.910 1.908 0.541 0.535 0.882 0.588 CB 1.272 35 residues pruned to eliminate duplicates Z: 9 9.910 1.688 0.340 0.906 1.000 1.000 CB 1.102 10 residues pruned to eliminate duplicates Z: 28 38.148 2.017 1.000 0.905 0.926 0.333 CB 1.399 28 residues pruned to eliminate duplicates Z: 17 17.032 1.926 0.445 0.807 0.875 0.812 CA 1.337 17 residues pruned to eliminate duplicates Z: 10 15.825 2.029 0.512 0.863 1.000 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 18 18.357 2.103 0.386 0.652 1.000 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 24 30.015 1.986 0.873 0.863 0.913 0.478 CB 1.352 24 residues pruned to eliminate duplicates Z: 28 25.116 1.984 0.481 0.910 0.963 0.593 CB 1.211 28 residues pruned to eliminate duplicates Z: 28 41.535 2.060 0.996 0.914 0.963 0.407 CB 1.428 27 residues pruned to eliminate duplicates Z: 21 18.030 1.919 0.478 0.518 1.000 0.650 CA 1.395 14 residues pruned to eliminate duplicates Z: 10 7.047 1.573 0.142 0.835 1.000 0.667 CB 0.979 10 residues pruned to eliminate duplicates Z: 27 29.485 1.885 0.862 0.931 0.923 0.654 CB 1.247 27 residues pruned to eliminate duplicates Z: 11 6.275 1.536 0.321 0.657 0.900 0.700 CB 0.938 11 residues pruned to eliminate duplicates Z: 26 27.811 2.039 0.280 0.927 1.000 0.960 CA 1.494 26 residues pruned to eliminate duplicates Z: 10 15.568 1.869 0.254 0.893 1.000 0.889 CB 1.589 10 residues pruned to eliminate duplicates Z: 28 22.152 1.821 0.618 0.830 0.852 0.444 CA 1.277 28 residues pruned to eliminate duplicates Z: 10 6.849 1.913 -0.022 0.524 0.778 0.667 CA 1.533 10 residues pruned to eliminate duplicates Z: 15 13.320 1.814 0.211 0.899 1.000 0.571 CA 1.158 15 residues pruned to eliminate duplicates Z: 20 21.621 1.836 0.744 0.932 0.947 0.737 CB 1.142 20 residues pruned to eliminate duplicates Z: 26 28.144 1.969 0.781 0.777 0.960 0.680 CA 1.309 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 29.255 2.001 0.484 0.912 0.966 0.931 CA 1.342 30 residues pruned to eliminate duplicates Z: 14 22.976 2.059 0.775 0.671 1.000 0.615 CB 1.489 14 residues pruned to eliminate duplicates Z: 10 25.331 2.173 1.013 0.810 1.000 0.667 CB 1.474 10 residues pruned to eliminate duplicates Z: 57 42.263 2.007 0.658 0.862 0.911 0.768 CB 1.368 57 residues pruned to eliminate duplicates Z: 23 25.947 2.080 0.624 0.764 0.955 0.773 CA 1.358 23 residues pruned to eliminate duplicates Z: 13 22.045 2.078 0.902 0.685 0.917 0.417 CB 1.483 13 residues pruned to eliminate duplicates Z: 27 40.422 2.104 0.827 0.944 0.962 0.692 CA 1.486 27 residues pruned to eliminate duplicates Z: 27 35.323 2.081 0.771 0.903 0.923 0.577 CA 1.451 27 residues pruned to eliminate duplicates Z: 28 32.947 2.020 0.646 0.876 0.963 0.667 CB 1.439 28 residues pruned to eliminate duplicates Z: 21 28.641 2.032 0.843 0.779 0.950 0.650 CA 1.407 21 residues pruned to eliminate duplicates Z: 25 39.780 2.123 0.922 0.937 0.958 0.708 CA 1.445 25 residues pruned to eliminate duplicates Z: 27 39.555 2.102 0.903 0.940 0.923 0.692 CB 1.459 27 residues pruned to eliminate duplicates Z: 27 40.326 2.096 0.925 0.929 0.923 0.577 CB 1.486 27 residues pruned to eliminate duplicates Z: 25 42.176 2.104 1.014 0.937 0.958 0.458 CB 1.476 25 residues pruned to eliminate duplicates Z: 29 30.399 2.051 0.824 0.791 0.857 0.321 CB 1.388 29 residues pruned to eliminate duplicates Z: 27 40.621 2.080 0.978 0.904 0.962 0.385 CB 1.433 27 residues pruned to eliminate duplicates Z: 56 44.601 2.017 0.719 0.864 0.945 0.600 CB 1.345 56 residues pruned to eliminate duplicates Z: 25 44.722 2.134 1.069 0.946 0.958 0.458 CB 1.492 25 residues pruned to eliminate duplicates Z: 54 33.540 1.997 0.652 0.690 0.868 0.528 CB 1.352 54 residues pruned to eliminate duplicates Z: 79 57.957 2.089 0.716 0.855 0.936 0.718 CB 1.443 80 residues pruned to eliminate duplicates Z: 21 30.902 2.048 0.876 0.916 0.950 0.700 CB 1.337 21 residues pruned to eliminate duplicates Z: 34 34.701 1.957 0.940 0.762 0.909 0.333 CB 1.387 34 residues pruned to eliminate duplicates Z: 27 41.782 2.082 1.033 0.878 0.962 0.577 CB 1.460 27 residues pruned to eliminate duplicates Z: 28 39.250 2.084 0.898 0.901 0.926 0.481 CB 1.473 28 residues pruned to eliminate duplicates Z: 35 37.492 1.980 1.022 0.777 0.912 0.412 CB 1.378 35 residues pruned to eliminate duplicates Z: 25 26.232 1.988 0.686 0.817 0.875 0.667 CA 1.386 25 residues pruned to eliminate duplicates Z: 29 38.159 2.067 0.835 0.921 0.964 0.500 CB 1.388 29 residues pruned to eliminate duplicates Z: 27 28.453 1.878 0.639 0.903 1.000 0.808 CA 1.292 27 residues pruned to eliminate duplicates Z: 29 25.539 1.816 0.560 0.904 0.964 0.821 CA 1.258 29 residues pruned to eliminate duplicates Z: 26 29.102 1.904 0.542 0.928 1.000 0.840 CA 1.389 26 residues pruned to eliminate duplicates Z: 29 24.427 1.844 0.552 0.896 0.929 0.821 CA 1.244 29 residues pruned to eliminate duplicates Z: 28 29.455 1.883 0.731 0.908 0.963 0.815 CA 1.283 28 residues pruned to eliminate duplicates Z: 27 29.453 1.861 0.810 0.902 0.923 0.731 CA 1.325 27 residues pruned to eliminate duplicates Z: 27 32.351 1.919 0.706 0.906 1.000 0.615 CA 1.378 27 residues pruned to eliminate duplicates Z: 28 32.230 1.858 0.827 0.909 0.963 0.630 CB 1.346 28 residues pruned to eliminate duplicates Z: 24 27.438 1.828 0.802 0.889 0.913 0.565 CA 1.370 24 residues pruned to eliminate duplicates Z: 24 30.470 1.864 0.884 0.910 0.913 0.652 CB 1.405 24 residues pruned to eliminate duplicates Z: 44 38.614 1.895 0.902 0.850 0.884 0.605 CA 1.369 44 residues pruned to eliminate duplicates Z: 28 33.739 1.871 0.841 0.921 0.926 0.778 CA 1.433 28 residues pruned to eliminate duplicates Z: 26 24.717 1.808 0.807 0.865 0.880 0.560 CB 1.260 26 residues pruned to eliminate duplicates Z: 23 31.915 1.917 0.854 0.952 0.955 0.545 CB 1.381 23 residues pruned to eliminate duplicates Z: 29 29.130 1.833 0.833 0.873 0.893 0.643 CA 1.336 29 residues pruned to eliminate duplicates Z: 29 32.307 1.832 0.974 0.888 0.893 0.536 CB 1.362 29 residues pruned to eliminate duplicates Z: 24 30.583 1.892 0.892 0.909 0.913 0.522 CB 1.385 24 residues pruned to eliminate duplicates Z: 24 31.283 1.863 0.893 0.916 0.957 0.609 CB 1.366 24 residues pruned to eliminate duplicates Z: 28 31.056 1.852 0.726 0.932 0.963 0.667 CA 1.355 28 residues pruned to eliminate duplicates Z: 23 29.685 1.909 0.804 0.894 0.955 0.591 CA 1.382 23 residues pruned to eliminate duplicates Z: 27 31.504 1.880 0.799 0.925 0.962 0.500 CB 1.334 27 residues pruned to eliminate duplicates Z: 28 34.116 1.876 0.855 0.903 0.963 0.667 CB 1.396 28 residues pruned to eliminate duplicates Z: 25 27.640 1.826 1.011 0.919 0.875 0.458 CB 1.237 25 residues pruned to eliminate duplicates Z: 28 29.761 1.830 0.901 0.917 0.963 0.296 CB 1.207 27 residues pruned to eliminate duplicates Z: 27 29.000 1.891 0.861 0.903 0.923 0.423 CB 1.248 27 residues pruned to eliminate duplicates Z: 23 15.226 1.919 0.355 0.574 0.955 0.500 CB 1.217 23 residues pruned to eliminate duplicates Z: 23 16.329 2.013 0.336 0.588 0.955 0.591 CB 1.247 23 residues pruned to eliminate duplicates Z: 21 15.791 2.007 0.330 0.588 0.900 0.600 CB 1.352 21 residues pruned to eliminate duplicates Z: 94 62.343 2.071 0.826 0.759 0.957 0.409 CB 1.420 96 residues pruned to eliminate duplicates Z: 15 13.820 1.894 0.485 0.694 0.929 0.500 CA 1.185 15 residues pruned to eliminate duplicates Z: 23 18.053 2.010 0.351 0.581 0.955 0.545 CB 1.374 23 residues pruned to eliminate duplicates Z: 23 16.186 1.968 0.434 0.581 0.864 0.591 CB 1.309 23 residues pruned to eliminate duplicates Z: 95 54.492 1.999 0.812 0.691 0.947 0.447 CB 1.376 95 residues pruned to eliminate duplicates Z: 22 18.325 2.032 0.400 0.594 0.952 0.524 CB 1.350 22 residues pruned to eliminate duplicates Z: 23 15.979 1.980 0.457 0.582 0.864 0.545 CB 1.264 23 residues pruned to eliminate duplicates Z: 21 20.549 2.044 0.469 0.643 1.000 0.550 CB 1.340 21 residues pruned to eliminate duplicates Z: 25 14.752 1.897 0.361 0.527 0.917 0.417 CB 1.239 25 residues pruned to eliminate duplicates Z: 38 22.970 1.999 0.484 0.571 0.919 0.568 CB 1.294 38 residues pruned to eliminate duplicates Z: 95 62.855 2.062 0.817 0.736 0.968 0.457 CB 1.446 94 residues pruned to eliminate duplicates Z: 12 16.846 2.091 0.537 0.688 1.000 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 66 46.006 2.041 0.776 0.726 0.908 0.385 CB 1.415 66 residues pruned to eliminate duplicates Z: 28 24.223 1.886 0.583 0.774 0.926 0.556 CB 1.324 26 residues pruned to eliminate duplicates Z: 16 21.475 2.024 0.527 0.894 0.933 0.733 CA 1.379 16 residues pruned to eliminate duplicates Z: 18 20.086 1.938 0.538 0.792 0.941 0.647 CB 1.344 18 residues pruned to eliminate duplicates Z: 23 15.069 1.813 0.495 0.652 0.955 0.682 CB 1.077 23 residues pruned to eliminate duplicates Z: 36 29.265 1.926 0.524 0.841 1.000 0.771 CB 1.257 36 residues pruned to eliminate duplicates Z: 38 18.790 1.795 0.535 0.626 0.865 0.541 CB 1.151 38 residues pruned to eliminate duplicates Z: 33 24.415 1.884 0.561 0.754 0.938 0.656 CB 1.249 33 residues pruned to eliminate duplicates Z: 18 19.025 1.915 0.733 0.786 0.941 0.706 CB 1.149 18 residues pruned to eliminate duplicates Z: 38 33.411 1.901 0.796 0.855 0.973 0.784 CB 1.220 38 residues pruned to eliminate duplicates Z: 17 21.841 1.945 0.712 0.824 0.938 0.750 CB 1.321 17 residues pruned to eliminate duplicates Z: 37 30.485 1.902 0.629 0.864 0.944 0.611 CB 1.273 37 residues pruned to eliminate duplicates Z: 35 22.531 1.883 0.529 0.745 0.941 0.676 CB 1.145 35 residues pruned to eliminate duplicates Z: 32 29.453 1.922 0.771 0.831 0.968 0.677 CB 1.206 32 residues pruned to eliminate duplicates Z: 17 20.297 1.976 0.687 0.764 0.938 0.562 CB 1.285 17 residues pruned to eliminate duplicates Z: 27 19.531 1.796 0.693 0.675 0.885 0.654 CB 1.211 27 residues pruned to eliminate duplicates Z: 11 13.665 1.673 0.583 0.756 1.000 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 18 15.477 1.839 0.446 0.888 0.882 0.647 CB 1.153 18 residues pruned to eliminate duplicates Z: 20 22.016 1.789 0.614 0.924 1.000 0.789 CB 1.229 20 residues pruned to eliminate duplicates Z: 11 14.767 1.666 0.927 0.891 0.900 0.200 CB 1.162 11 residues pruned to eliminate duplicates Z: 23 18.813 1.742 0.759 0.830 0.909 0.682 CB 1.083 23 residues pruned to eliminate duplicates Z: 16 19.656 1.868 0.826 0.805 0.933 0.800 CB 1.222 16 residues pruned to eliminate duplicates Z: 17 17.113 1.887 0.734 0.812 0.875 0.688 CB 1.138 17 residues pruned to eliminate duplicates Z: 19 25.869 1.864 0.840 0.940 1.000 0.778 CB 1.234 19 residues pruned to eliminate duplicates Z: 17 19.729 1.875 0.944 0.810 0.875 0.688 CB 1.181 17 residues pruned to eliminate duplicates Z: 21 21.464 1.811 0.730 0.907 0.950 0.800 CB 1.146 21 residues pruned to eliminate duplicates Z: 19 21.227 1.834 0.560 0.936 1.000 0.833 CB 1.217 19 residues pruned to eliminate duplicates Z: 16 17.396 1.862 0.643 0.824 0.933 0.800 CB 1.187 16 residues pruned to eliminate duplicates Z: 16 16.163 1.774 0.589 0.903 0.933 0.933 CB 1.131 16 residues pruned to eliminate duplicates Z: 15 20.569 1.807 0.640 0.923 1.000 0.929 CB 1.305 15 residues pruned to eliminate duplicates Z: 21 19.805 1.810 0.710 0.879 0.900 0.700 CB 1.153 21 residues pruned to eliminate duplicates Z: 25 19.193 1.691 0.678 0.838 0.958 0.792 CB 1.077 25 residues pruned to eliminate duplicates Z: 20 21.150 1.853 0.632 0.912 0.947 0.684 CB 1.200 20 residues pruned to eliminate duplicates Z: 48 41.783 2.027 0.732 0.859 0.957 0.702 CB 1.334 48 residues pruned to eliminate duplicates Z: 56 47.913 2.008 0.771 0.871 0.982 0.655 CB 1.350 56 residues pruned to eliminate duplicates Z: 77 58.007 2.067 0.805 0.842 0.947 0.684 CB 1.402 77 residues pruned to eliminate duplicates Z: 81 62.923 2.082 0.813 0.842 0.963 0.637 CB 1.442 81 residues pruned to eliminate duplicates Z: 81 63.086 2.094 0.729 0.862 0.988 0.750 CB 1.448 81 residues pruned to eliminate duplicates Z: 82 62.825 2.075 0.790 0.850 0.963 0.765 CB 1.445 82 residues pruned to eliminate duplicates Z: 81 61.150 2.082 0.777 0.859 0.963 0.663 CB 1.412 81 residues pruned to eliminate duplicates Z: 82 59.917 2.058 0.701 0.865 0.988 0.741 CB 1.411 82 residues pruned to eliminate duplicates Z: 80 60.599 2.087 0.760 0.857 0.987 0.722 CB 1.385 80 residues pruned to eliminate duplicates Z: 54 47.068 2.051 0.652 0.874 0.981 0.585 CB 1.415 54 residues pruned to eliminate duplicates Z: 56 47.847 2.020 0.759 0.877 0.982 0.636 CB 1.344 56 residues pruned to eliminate duplicates Z: 83 56.048 2.062 0.665 0.870 0.939 0.634 CB 1.401 83 residues pruned to eliminate duplicates Z: 57 45.644 2.048 0.688 0.821 0.964 0.661 CB 1.385 57 residues pruned to eliminate duplicates Z: 82 60.594 2.066 0.751 0.865 0.975 0.654 CB 1.398 82 residues pruned to eliminate duplicates Z: 82 63.271 2.080 0.775 0.866 0.975 0.617 CB 1.429 82 residues pruned to eliminate duplicates Z: 33 30.743 1.983 0.700 0.792 0.969 0.594 CB 1.288 33 residues pruned to eliminate duplicates Z: 106 58.233 2.050 0.679 0.781 0.943 0.629 CB 1.367 106 residues pruned to eliminate duplicates Z: 55 47.803 2.049 0.871 0.841 0.944 0.389 CB 1.339 55 residues pruned to eliminate duplicates Z: 54 49.513 2.052 0.848 0.880 0.962 0.566 CB 1.351 54 residues pruned to eliminate duplicates Z: 57 46.994 2.036 0.800 0.833 0.946 0.518 CB 1.358 57 residues pruned to eliminate duplicates Z: 82 62.773 2.084 0.887 0.840 0.951 0.543 CB 1.393 82 residues pruned to eliminate duplicates Z: 83 55.658 2.031 0.783 0.833 0.951 0.561 CB 1.339 83 residues pruned to eliminate duplicates Z: 84 58.174 2.052 0.762 0.855 0.964 0.602 CB 1.352 84 residues pruned to eliminate duplicates Z: 82 54.371 2.053 0.740 0.834 0.926 0.519 CB 1.370 82 residues pruned to eliminate duplicates Z: 81 64.393 2.087 0.865 0.844 0.963 0.538 CB 1.430 81 residues pruned to eliminate duplicates Z: 56 46.315 2.065 0.722 0.831 0.964 0.618 CB 1.369 56 residues pruned to eliminate duplicates Z: 38 35.977 2.022 0.788 0.717 0.946 0.676 CB 1.421 38 residues pruned to eliminate duplicates Z: 83 63.982 2.063 0.796 0.860 0.988 0.646 CB 1.419 83 residues pruned to eliminate duplicates Z: 30 27.032 2.045 0.625 0.656 0.931 0.724 CB 1.404 30 residues pruned to eliminate duplicates Z: 82 60.260 2.076 0.836 0.823 0.938 0.580 CB 1.414 82 residues pruned to eliminate duplicates Z: 27 33.550 2.051 0.784 0.777 1.000 0.808 CB 1.408 27 residues pruned to eliminate duplicates Z: 82 62.306 2.083 0.750 0.857 0.975 0.679 CB 1.435 82 residues pruned to eliminate duplicates Z: 80 63.784 2.090 0.819 0.860 0.975 0.646 CB 1.425 80 residues pruned to eliminate duplicates Z: 24 40.270 2.191 0.858 0.831 1.000 0.913 CB 1.550 24 residues pruned to eliminate duplicates Z: 25 34.540 2.131 0.784 0.824 0.958 0.833 CB 1.461 25 residues pruned to eliminate duplicates Z: 81 55.908 2.032 0.811 0.850 0.950 0.675 CB 1.324 81 residues pruned to eliminate duplicates Z: 82 58.867 2.038 0.913 0.823 0.963 0.444 CB 1.317 82 residues pruned to eliminate duplicates Z: 81 59.518 2.076 0.883 0.821 0.938 0.538 CB 1.374 81 residues pruned to eliminate duplicates Z: 103 59.184 2.046 0.746 0.777 0.961 0.627 CB 1.337 103 residues pruned to eliminate duplicates Z: 81 64.398 2.079 0.858 0.854 0.963 0.613 CB 1.431 81 residues pruned to eliminate duplicates Z: 82 62.816 2.068 0.890 0.847 0.951 0.568 CB 1.395 82 residues pruned to eliminate duplicates Z: 58 45.869 2.061 0.755 0.825 0.930 0.667 CB 1.363 58 residues pruned to eliminate duplicates Z: 81 61.520 2.080 0.848 0.870 0.950 0.650 CB 1.374 81 residues pruned to eliminate duplicates Z: 80 63.573 2.043 0.945 0.828 0.987 0.557 CB 1.373 80 residues pruned to eliminate duplicates Z: 27 38.079 2.120 0.897 0.816 1.000 0.769 CB 1.411 27 residues pruned to eliminate duplicates Z: 82 64.209 2.076 0.813 0.870 0.988 0.667 CB 1.400 82 residues pruned to eliminate duplicates Z: 81 65.222 2.077 0.905 0.866 0.975 0.613 CB 1.384 80 residues pruned to eliminate duplicates Z: 23 39.580 2.152 1.161 0.944 0.909 0.773 CB 1.383 24 residues pruned to eliminate duplicates Z: 23 35.880 2.115 0.916 0.934 0.955 0.818 CB 1.379 23 residues pruned to eliminate duplicates Z: 80 65.054 2.086 0.945 0.853 0.949 0.494 CB 1.404 80 residues pruned to eliminate duplicates Z: 9 6.001 1.580 0.303 0.557 1.000 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 6 4.911 1.700 0.220 0.688 1.000 0.800 CB 0.891 6 residues pruned to eliminate duplicates Z: 9 2.931 1.548 0.366 0.428 0.875 0.625 CB 0.604 9 residues pruned to eliminate duplicates Z: 13 6.754 1.506 0.215 0.700 1.000 0.667 CB 0.888 9 residues pruned to eliminate duplicates Z: 10 9.777 1.612 0.516 0.912 1.000 0.667 CB 0.945 13 residues pruned to eliminate duplicates Z: 8 9.898 1.680 0.540 0.898 1.000 0.286 CB 1.034 8 residues pruned to eliminate duplicates Z: 62 38.962 1.915 0.760 0.738 0.934 0.639 CB 1.280 72 residues pruned to eliminate duplicates Z: 18 9.182 1.577 0.506 0.681 1.000 0.412 CB 0.794 7 residues pruned to eliminate duplicates Z: 13 6.982 1.703 0.223 0.784 0.833 0.667 CB 0.904 13 residues pruned to eliminate duplicates Z: 14 8.777 1.802 0.265 0.638 0.846 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 15 11.330 1.741 0.490 0.629 1.000 0.357 CB 1.034 14 residues pruned to eliminate duplicates Z: 12 12.425 1.717 0.564 0.778 1.000 0.455 CB 1.092 11 residues pruned to eliminate duplicates Z: 10 12.211 1.778 0.615 0.872 1.000 0.778 CB 1.033 11 residues pruned to eliminate duplicates Z: 10 11.994 1.875 0.540 0.859 1.000 0.667 CB 1.019 10 residues pruned to eliminate duplicates Z: 14 7.926 1.779 0.460 0.587 0.769 0.462 CB 1.012 14 residues pruned to eliminate duplicates Z: 12 11.718 1.730 0.392 0.805 1.000 0.818 CB 1.125 12 residues pruned to eliminate duplicates Z: 11 12.869 1.952 0.622 0.793 0.900 0.700 CB 1.105 11 residues pruned to eliminate duplicates Z: 13 12.451 1.808 0.554 0.723 1.000 0.917 CB 1.045 13 residues pruned to eliminate duplicates Z: 64 49.336 1.942 0.741 0.845 0.984 0.730 CB 1.389 65 residues pruned to eliminate duplicates Z: 27 20.228 1.843 0.367 0.894 0.923 0.654 CA 1.223 27 residues pruned to eliminate duplicates Z: 65 47.198 1.942 0.702 0.848 0.969 0.688 CB 1.367 65 residues pruned to eliminate duplicates Z: 66 43.579 1.958 0.650 0.841 0.923 0.646 CB 1.352 66 residues pruned to eliminate duplicates Z: 28 24.490 1.934 0.598 0.845 0.889 0.630 CA 1.276 28 residues pruned to eliminate duplicates Z: 58 44.534 1.963 0.721 0.825 0.947 0.702 CA 1.391 58 residues pruned to eliminate duplicates Z: 63 43.818 1.948 0.690 0.799 0.968 0.597 CB 1.344 63 residues pruned to eliminate duplicates Z: 40 28.094 1.834 0.734 0.783 0.923 0.538 CB 1.195 40 residues pruned to eliminate duplicates Z: 49 44.345 1.989 0.818 0.791 0.979 0.708 CB 1.400 49 residues pruned to eliminate duplicates Z: 36 36.681 2.038 0.773 0.807 0.914 0.657 CB 1.435 36 residues pruned to eliminate duplicates Z: 52 39.036 1.962 0.695 0.794 0.922 0.647 CA 1.379 52 residues pruned to eliminate duplicates Z: 26 21.392 1.952 0.581 0.672 0.920 0.440 CA 1.286 26 residues pruned to eliminate duplicates Z: 23 20.283 2.031 0.650 0.631 0.773 0.500 CB 1.477 23 residues pruned to eliminate duplicates Z: 43 26.421 1.848 0.729 0.729 0.857 0.524 CB 1.211 43 residues pruned to eliminate duplicates Z: 44 45.243 2.057 0.764 0.840 0.977 0.744 CA 1.454 44 residues pruned to eliminate duplicates Z: 52 36.596 1.971 0.734 0.721 0.882 0.627 CB 1.392 52 residues pruned to eliminate duplicates Z: 63 40.576 1.934 0.632 0.804 0.903 0.581 CB 1.386 63 residues pruned to eliminate duplicates Z: 21 24.962 2.033 0.784 0.822 0.900 0.650 CA 1.294 21 residues pruned to eliminate duplicates Z: 47 45.375 2.050 0.710 0.854 0.978 0.652 CA 1.441 47 residues pruned to eliminate duplicates Z: 49 43.492 2.038 0.820 0.801 0.938 0.708 CB 1.387 49 residues pruned to eliminate duplicates Z: 45 46.807 2.076 0.830 0.854 0.932 0.682 CB 1.472 45 residues pruned to eliminate duplicates Z: 45 44.285 2.079 0.755 0.850 0.955 0.795 CA 1.420 45 residues pruned to eliminate duplicates Z: 57 38.952 1.955 0.658 0.779 0.929 0.643 CB 1.352 57 residues pruned to eliminate duplicates Z: 63 41.830 1.936 0.770 0.809 0.919 0.532 CB 1.288 63 residues pruned to eliminate duplicates Z: 44 44.530 2.046 0.940 0.788 0.930 0.605 CB 1.428 44 residues pruned to eliminate duplicates Z: 42 49.187 2.089 0.927 0.826 0.976 0.561 CA 1.475 42 residues pruned to eliminate duplicates Z: 47 44.389 2.029 0.850 0.825 0.957 0.587 CB 1.376 47 residues pruned to eliminate duplicates Z: 49 42.260 2.024 0.842 0.788 0.917 0.479 CB 1.385 49 residues pruned to eliminate duplicates Z: 35 46.074 2.141 0.913 0.821 1.000 0.618 CA 1.460 35 residues pruned to eliminate duplicates Z: 62 39.457 1.907 0.754 0.762 0.934 0.590 CB 1.281 62 residues pruned to eliminate duplicates Z: 45 53.169 2.054 0.964 0.840 1.000 0.636 CA 1.483 45 residues pruned to eliminate duplicates Z: 37 43.492 2.110 0.839 0.785 0.944 0.583 CA 1.539 37 residues pruned to eliminate duplicates Z: 43 39.205 2.026 0.796 0.696 0.976 0.595 CA 1.424 43 residues pruned to eliminate duplicates Z: 48 44.734 2.038 0.901 0.792 0.936 0.532 CB 1.392 48 residues pruned to eliminate duplicates Z: 44 49.739 2.064 0.826 0.863 1.000 0.698 CB 1.476 44 residues pruned to eliminate duplicates Z: 44 50.038 2.063 0.819 0.856 1.000 0.605 CA 1.499 44 residues pruned to eliminate duplicates Z: 45 50.192 2.072 0.884 0.848 0.977 0.523 CB 1.472 45 residues pruned to eliminate duplicates Z: 62 41.855 1.916 0.715 0.770 0.967 0.590 CB 1.328 62 residues pruned to eliminate duplicates Z: 49 48.433 2.031 0.915 0.852 0.958 0.396 CB 1.387 49 residues pruned to eliminate duplicates Z: 36 47.606 2.133 0.973 0.833 0.971 0.314 CB 1.476 36 residues pruned to eliminate duplicates Z: 43 50.420 2.063 0.883 0.872 1.000 0.571 CB 1.460 43 residues pruned to eliminate duplicates Z: 56 46.371 1.994 0.865 0.861 0.909 0.509 CB 1.359 56 residues pruned to eliminate duplicates Z: 45 49.341 2.068 0.877 0.850 0.977 0.477 CB 1.453 45 residues pruned to eliminate duplicates Z: 52 43.323 1.967 0.851 0.770 0.961 0.510 CB 1.366 52 residues pruned to eliminate duplicates Z: 44 46.553 2.037 0.972 0.856 0.977 0.465 CB 1.334 44 residues pruned to eliminate duplicates Z: 50 46.687 2.021 0.818 0.791 0.959 0.551 CB 1.466 50 residues pruned to eliminate duplicates Z: 26 36.528 2.057 0.899 0.941 0.960 0.360 CB 1.352 26 residues pruned to eliminate duplicates Z: 47 46.835 2.037 0.974 0.866 0.978 0.522 CB 1.286 47 residues pruned to eliminate duplicates Z: 51 45.002 1.983 0.964 0.760 0.940 0.480 CB 1.380 51 residues pruned to eliminate duplicates Z: 27 43.251 1.988 1.140 0.948 1.000 0.500 CB 1.377 27 residues pruned to eliminate duplicates Z: 10 16.154 1.685 1.161 0.893 1.000 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 12 17.377 1.752 0.976 0.829 0.909 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 40 29.046 2.035 0.187 0.820 0.974 0.897 CB 1.497 40 residues pruned to eliminate duplicates Z: 41 37.468 2.077 0.479 0.803 0.975 0.800 CB 1.518 41 residues pruned to eliminate duplicates Z: 73 48.111 2.052 0.632 0.705 0.972 0.708 CA 1.444 73 residues pruned to eliminate duplicates Z: 76 46.478 2.045 0.496 0.715 0.973 0.787 CA 1.484 76 residues pruned to eliminate duplicates Z: 26 27.507 2.166 0.388 0.681 1.000 0.760 CA 1.549 26 residues pruned to eliminate duplicates Z: 26 28.505 2.122 0.471 0.711 0.960 0.800 CA 1.571 26 residues pruned to eliminate duplicates Z: 23 20.859 2.092 0.535 0.571 0.864 0.591 CA 1.498 23 residues pruned to eliminate duplicates Z: 76 61.042 2.106 0.632 0.801 0.987 0.840 CA 1.597 76 residues pruned to eliminate duplicates Z: 75 60.229 2.119 0.634 0.808 0.986 0.797 CA 1.567 75 residues pruned to eliminate duplicates Z: 29 26.957 2.071 0.559 0.629 0.929 0.821 CB 1.505 29 residues pruned to eliminate duplicates Z: 28 31.229 2.120 0.685 0.647 0.963 0.630 CB 1.524 28 residues pruned to eliminate duplicates Z: 32 32.189 2.092 0.654 0.684 0.968 0.710 CB 1.458 32 residues pruned to eliminate duplicates Z: 16 28.239 2.128 0.551 0.915 1.000 0.933 CA 1.561 16 residues pruned to eliminate duplicates Z: 97 58.865 2.067 0.618 0.738 0.948 0.656 CB 1.531 97 residues pruned to eliminate duplicates Z: 33 26.698 2.030 0.497 0.665 0.906 0.656 CB 1.471 33 residues pruned to eliminate duplicates Z: 77 57.622 2.083 0.608 0.783 0.987 0.737 CA 1.559 77 residues pruned to eliminate duplicates Z: 40 34.518 2.057 0.413 0.795 0.974 0.744 CA 1.507 40 residues pruned to eliminate duplicates Z: 30 29.440 2.093 0.546 0.688 0.966 0.621 CA 1.473 30 residues pruned to eliminate duplicates Z: 29 29.054 2.046 0.704 0.630 0.964 0.536 CB 1.445 29 residues pruned to eliminate duplicates Z: 26 30.435 2.072 0.678 0.707 0.920 0.760 CB 1.576 26 residues pruned to eliminate duplicates Z: 38 42.543 2.134 0.616 0.819 0.973 0.838 CB 1.581 39 residues pruned to eliminate duplicates Z: 36 40.988 2.084 0.569 0.888 1.000 0.800 CB 1.526 36 residues pruned to eliminate duplicates Z: 40 40.098 2.058 0.662 0.789 1.000 0.846 CB 1.456 40 residues pruned to eliminate duplicates Z: 75 64.848 2.112 0.728 0.809 1.000 0.757 CA 1.578 75 residues pruned to eliminate duplicates Z: 42 35.937 2.029 0.552 0.742 0.976 0.707 CB 1.471 42 residues pruned to eliminate duplicates Z: 78 57.150 2.067 0.636 0.776 0.961 0.688 CA 1.571 78 residues pruned to eliminate duplicates Z: 78 62.488 2.070 0.754 0.783 0.974 0.740 CA 1.570 78 residues pruned to eliminate duplicates Z: 65 54.544 2.097 0.688 0.776 0.953 0.719 CB 1.584 65 residues pruned to eliminate duplicates Z: 46 45.583 2.051 0.773 0.763 0.978 0.711 CB 1.513 46 residues pruned to eliminate duplicates Z: 75 61.191 2.074 0.731 0.793 0.986 0.703 CB 1.554 75 residues pruned to eliminate duplicates Z: 75 57.806 2.064 0.792 0.761 0.946 0.581 CA 1.523 75 residues pruned to eliminate duplicates Z: 76 59.921 2.082 0.661 0.792 0.987 0.733 CB 1.569 76 residues pruned to eliminate duplicates Z: 77 61.519 2.085 0.725 0.787 0.974 0.645 CB 1.566 77 residues pruned to eliminate duplicates Z: 38 38.909 2.079 0.731 0.790 0.919 0.757 CA 1.500 38 residues pruned to eliminate duplicates Z: 46 41.752 2.044 0.774 0.772 0.933 0.711 CB 1.445 46 residues pruned to eliminate duplicates Z: 69 63.243 2.058 0.888 0.810 0.956 0.544 CA 1.576 69 residues pruned to eliminate duplicates Z: 62 43.409 2.053 0.574 0.720 0.951 0.672 CA 1.483 62 residues pruned to eliminate duplicates Z: 50 43.644 2.024 0.706 0.774 0.918 0.694 CA 1.544 50 residues pruned to eliminate duplicates Z: 36 35.313 2.074 0.536 0.768 1.000 0.857 CA 1.479 36 residues pruned to eliminate duplicates Z: 71 57.456 2.065 0.816 0.766 0.971 0.571 CB 1.489 71 residues pruned to eliminate duplicates Z: 76 63.715 2.085 0.763 0.803 0.987 0.600 CB 1.556 76 residues pruned to eliminate duplicates Z: 38 33.338 2.044 0.494 0.751 0.946 0.622 CA 1.517 38 residues pruned to eliminate duplicates Z: 76 61.466 2.079 0.742 0.803 0.973 0.587 CB 1.545 76 residues pruned to eliminate duplicates Z: 78 64.135 2.066 0.858 0.776 1.000 0.519 CB 1.492 78 residues pruned to eliminate duplicates Z: 80 62.343 2.066 0.831 0.779 0.949 0.595 CB 1.527 80 residues pruned to eliminate duplicates Z: 49 40.720 2.019 0.625 0.771 0.938 0.542 CA 1.504 49 residues pruned to eliminate duplicates Z: 77 60.479 2.077 0.776 0.783 0.961 0.500 CB 1.527 77 residues pruned to eliminate duplicates Z: 66 51.072 2.065 0.749 0.744 0.938 0.677 CB 1.503 66 residues pruned to eliminate duplicates Z: 77 64.816 2.076 0.823 0.805 0.987 0.605 CB 1.525 77 residues pruned to eliminate duplicates Z: 74 65.347 2.083 0.836 0.808 0.986 0.534 CB 1.550 74 residues pruned to eliminate duplicates Z: 65 59.254 2.101 0.843 0.768 0.938 0.609 CB 1.609 65 residues pruned to eliminate duplicates Z: 76 66.345 2.073 0.853 0.814 0.987 0.547 CB 1.538 76 residues pruned to eliminate duplicates Z: 37 41.551 2.082 0.808 0.771 0.944 0.611 CA 1.532 37 residues pruned to eliminate duplicates Z: 78 60.011 2.048 0.855 0.788 0.948 0.494 CB 1.475 78 residues pruned to eliminate duplicates Z: 34 40.287 2.048 0.997 0.677 0.970 0.303 CB 1.502 34 residues pruned to eliminate duplicates Z: 78 63.888 2.058 0.896 0.796 0.987 0.506 CB 1.458 78 residues pruned to eliminate duplicates Z: 76 63.672 2.088 0.809 0.809 0.960 0.547 CB 1.549 76 residues pruned to eliminate duplicates Z: 78 67.393 2.061 0.967 0.784 0.974 0.455 CB 1.515 78 residues pruned to eliminate duplicates Z: 38 44.404 2.089 0.877 0.733 0.946 0.432 CB 1.597 38 residues pruned to eliminate duplicates Z: 44 40.791 2.026 0.917 0.708 0.907 0.488 CB 1.462 44 residues pruned to eliminate duplicates Z: 99 61.651 2.037 0.779 0.732 0.959 0.480 CB 1.454 99 residues pruned to eliminate duplicates Z: 67 68.340 2.116 0.974 0.840 0.955 0.500 CB 1.574 67 residues pruned to eliminate duplicates Z: 31 43.053 2.080 0.953 0.875 0.933 0.500 CB 1.507 31 residues pruned to eliminate duplicates Z: 75 54.122 2.031 0.889 0.731 0.905 0.459 CB 1.471 75 residues pruned to eliminate duplicates Z: 78 65.566 2.071 0.922 0.781 0.987 0.455 CB 1.484 78 residues pruned to eliminate duplicates Z: 36 53.264 2.093 1.084 0.807 1.000 0.543 CB 1.579 36 residues pruned to eliminate duplicates Z: 77 64.123 2.077 0.941 0.805 0.961 0.474 CB 1.455 77 residues pruned to eliminate duplicates Z: 73 69.132 2.105 1.005 0.835 0.958 0.486 CB 1.509 73 residues pruned to eliminate duplicates Z: 69 69.546 2.049 1.026 0.841 0.971 0.441 CB 1.561 69 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 37 B: 65 C: 176 D: 42 CC for partial structure against native data = 42.73 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.362, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.411, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.487, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.488, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.495, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.499, Connect. = 0.763 for dens.mod. cycle 6 = 0.300, Contrast = 0.504, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.507, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.511, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1682 peaks > 0.5 sigma used to seed fragment search Space for about 398 unique residues taking solvent into account 388 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 32.247 2.097 0.487 0.883 1.000 0.857 CA 1.413 B: 23 35.331 2.134 0.788 0.895 1.000 0.818 CA 1.415 C: 10 24.269 2.144 0.831 0.880 1.000 0.778 CB 1.493 D: 25 34.461 1.948 0.760 0.935 1.000 0.875 CA 1.430 E: 28 26.784 1.998 0.371 0.926 0.963 0.926 CA 1.370 10 residues pruned to eliminate duplicates F: 30 31.113 1.976 0.481 0.876 0.966 0.862 CA 1.485 G: 26 36.246 1.958 0.756 0.917 1.000 0.800 CB 1.488 25 residues pruned to eliminate duplicates H: 21 24.081 1.924 0.578 0.898 1.000 0.600 CA 1.268 I: 27 35.711 2.051 0.598 0.944 1.000 0.846 CA 1.479 30 residues pruned to eliminate duplicates J: 23 42.307 2.085 1.077 0.941 1.000 0.818 CB 1.446 22 residues pruned to eliminate duplicates K: 29 36.315 2.093 0.632 0.908 1.000 0.786 CA 1.427 29 residues pruned to eliminate duplicates L: 28 29.916 2.017 0.781 0.914 0.889 0.704 CB 1.275 M: 41 34.348 1.960 0.521 0.814 0.950 0.525 CB 1.460 27 residues pruned to eliminate duplicates N: 39 20.098 1.980 0.385 0.574 0.895 0.526 CB 1.237 15 residues pruned to eliminate duplicates O: 23 28.589 2.096 0.466 0.920 1.000 0.864 CA 1.396 23 residues pruned to eliminate duplicates P: 29 38.584 2.093 0.669 0.920 1.000 0.786 CA 1.469 29 residues pruned to eliminate duplicates Q: 29 34.308 2.031 0.655 0.909 0.964 0.464 CB 1.420 28 residues pruned to eliminate duplicates R: 22 37.723 2.157 0.883 0.952 0.952 0.762 CB 1.466 22 residues pruned to eliminate duplicates S: 20 20.175 1.921 0.460 0.914 0.947 0.632 CA 1.232 20 residues pruned to eliminate duplicates T: 23 40.025 2.103 0.934 0.914 1.000 0.909 CB 1.484 23 residues pruned to eliminate duplicates U: 25 25.019 1.874 0.568 0.933 0.917 0.708 CB 1.324 V: 28 26.727 2.018 0.281 0.908 1.000 0.889 CA 1.413 29 residues pruned to eliminate duplicates W: 18 23.331 1.986 0.465 0.910 1.000 0.765 CB 1.380 18 residues pruned to eliminate duplicates X: 29 35.465 2.090 0.628 0.903 1.000 0.857 CA 1.405 29 residues pruned to eliminate duplicates Y: 11 19.468 2.065 0.472 0.879 1.000 0.800 CB 1.468 11 residues pruned to eliminate duplicates Z: 29 40.883 2.061 0.760 0.890 1.000 0.571 CB 1.531 32 residues pruned to eliminate duplicates Z: 17 23.356 1.957 0.698 0.879 1.000 0.750 CB 1.273 Z: 29 45.296 2.096 0.889 0.918 1.000 0.571 CA 1.525 29 residues pruned to eliminate duplicates Z: 19 25.351 1.928 0.771 0.878 0.944 0.889 CA 1.345 19 residues pruned to eliminate duplicates Z: 28 26.531 1.995 0.335 0.920 1.000 0.889 CB 1.349 28 residues pruned to eliminate duplicates Z: 23 44.591 2.126 1.160 0.961 1.000 0.909 CB 1.417 23 residues pruned to eliminate duplicates Z: 95 59.525 2.054 0.754 0.736 0.957 0.489 CB 1.439 91 residues pruned to eliminate duplicates Z: 30 32.960 1.969 0.599 0.875 0.966 0.862 CA 1.464 30 residues pruned to eliminate duplicates Z: 20 25.166 2.021 0.682 0.893 0.947 0.526 CB 1.287 20 residues pruned to eliminate duplicates Z: 29 48.331 2.096 0.982 0.928 1.000 0.500 CA 1.540 29 residues pruned to eliminate duplicates Z: 17 33.208 2.115 0.857 0.917 1.000 0.875 CA 1.492 17 residues pruned to eliminate duplicates Z: 11 12.886 2.014 0.260 0.832 0.900 0.500 CA 1.339 11 residues pruned to eliminate duplicates Z: 25 27.491 1.979 0.430 0.935 1.000 0.917 CA 1.382 25 residues pruned to eliminate duplicates Z: 29 34.583 2.074 0.506 0.915 1.000 0.929 CA 1.478 29 residues pruned to eliminate duplicates Z: 20 14.955 1.745 0.427 0.841 0.895 0.737 CB 1.149 Z: 23 31.806 2.097 0.609 0.919 1.000 0.864 CA 1.417 23 residues pruned to eliminate duplicates Z: 11 15.710 1.903 0.519 0.881 1.000 0.800 CA 1.245 11 residues pruned to eliminate duplicates Z: 37 30.627 1.974 0.337 0.881 0.944 0.806 CA 1.482 37 residues pruned to eliminate duplicates Z: 29 32.225 2.082 0.453 0.924 1.000 0.964 CA 1.413 29 residues pruned to eliminate duplicates Z: 30 38.118 2.034 0.755 0.887 1.000 0.655 CA 1.429 30 residues pruned to eliminate duplicates Z: 14 19.496 1.866 0.864 0.725 0.923 0.615 CA 1.375 14 residues pruned to eliminate duplicates Z: 29 40.848 2.093 0.837 0.901 0.964 0.571 CA 1.486 29 residues pruned to eliminate duplicates Z: 10 19.778 1.979 0.483 0.874 1.000 0.889 CA 1.635 10 residues pruned to eliminate duplicates Z: 13 14.243 1.865 0.566 0.706 1.000 0.750 CB 1.168 Z: 12 15.093 1.887 0.509 0.772 0.818 0.818 CA 1.537 12 residues pruned to eliminate duplicates Z: 12 16.773 1.871 0.889 0.882 0.909 0.818 CB 1.139 11 residues pruned to eliminate duplicates Z: 29 24.745 1.967 0.478 0.902 0.964 0.714 CB 1.190 29 residues pruned to eliminate duplicates Z: 30 23.469 1.915 0.226 0.897 1.000 0.862 CB 1.329 29 residues pruned to eliminate duplicates Z: 28 31.336 1.879 0.589 0.923 1.000 0.815 CA 1.420 25 residues pruned to eliminate duplicates Z: 26 32.378 1.955 0.620 0.936 0.960 0.800 CA 1.483 26 residues pruned to eliminate duplicates Z: 28 28.698 1.866 0.890 0.916 0.889 0.407 CB 1.245 21 residues pruned to eliminate duplicates Z: 24 27.379 1.970 0.536 0.911 0.957 0.696 CA 1.398 24 residues pruned to eliminate duplicates Z: 13 18.452 1.906 0.623 0.780 0.917 0.583 CA 1.467 13 residues pruned to eliminate duplicates Z: 31 30.519 2.005 0.423 0.826 0.933 0.767 CA 1.578 31 residues pruned to eliminate duplicates Z: 30 26.916 1.944 0.623 0.865 0.897 0.690 CB 1.294 28 residues pruned to eliminate duplicates Z: 19 29.686 1.959 0.725 0.929 1.000 0.722 CB 1.449 19 residues pruned to eliminate duplicates Z: 23 38.196 2.032 0.959 0.945 1.000 0.818 CB 1.416 23 residues pruned to eliminate duplicates Z: 16 25.898 1.992 0.775 0.907 1.000 0.733 CB 1.343 16 residues pruned to eliminate duplicates Z: 29 35.946 2.026 0.729 0.919 0.964 0.679 CB 1.418 31 residues pruned to eliminate duplicates Z: 10 18.468 1.973 0.435 0.850 1.000 0.667 CA 1.611 10 residues pruned to eliminate duplicates Z: 16 32.513 2.198 0.757 0.941 0.933 0.867 CB 1.616 16 residues pruned to eliminate duplicates Z: 22 33.582 2.158 0.675 0.937 0.952 0.905 CB 1.481 22 residues pruned to eliminate duplicates Z: 31 46.401 1.989 0.998 0.919 1.000 0.267 CA 1.502 31 residues pruned to eliminate duplicates Z: 25 32.195 1.959 0.636 0.943 1.000 0.792 CA 1.421 25 residues pruned to eliminate duplicates Z: 26 26.146 2.004 0.522 0.929 1.000 0.800 CB 1.200 26 residues pruned to eliminate duplicates Z: 28 21.440 1.941 0.230 0.898 0.926 0.741 CB 1.335 28 residues pruned to eliminate duplicates Z: 22 36.947 2.149 0.946 0.942 0.952 0.810 CB 1.404 22 residues pruned to eliminate duplicates Z: 19 30.609 2.035 0.911 0.922 1.000 0.389 CB 1.304 20 residues pruned to eliminate duplicates Z: 23 28.622 1.859 0.676 0.930 0.955 0.773 CB 1.436 23 residues pruned to eliminate duplicates Z: 27 27.861 2.039 0.572 0.882 0.885 0.500 CB 1.394 27 residues pruned to eliminate duplicates Z: 30 34.623 1.963 0.956 0.847 0.966 0.379 CA 1.287 28 residues pruned to eliminate duplicates Z: 22 28.113 1.953 0.478 0.931 1.000 0.762 CA 1.485 22 residues pruned to eliminate duplicates Z: 30 33.215 2.024 0.667 0.842 0.897 0.690 CB 1.520 30 residues pruned to eliminate duplicates Z: 22 42.015 2.096 1.093 0.942 1.000 0.810 CB 1.449 23 residues pruned to eliminate duplicates Z: 29 24.291 1.943 0.476 0.897 0.964 0.750 CB 1.188 29 residues pruned to eliminate duplicates Z: 22 37.621 2.126 0.895 0.945 1.000 0.810 CB 1.410 22 residues pruned to eliminate duplicates Z: 22 40.794 2.130 1.083 0.933 1.000 0.619 CB 1.400 22 residues pruned to eliminate duplicates Z: 22 33.087 2.118 0.636 0.960 1.000 1.000 CA 1.427 22 residues pruned to eliminate duplicates Z: 14 17.041 1.969 0.355 0.921 1.000 0.923 CB 1.247 14 residues pruned to eliminate duplicates Z: 24 30.848 2.044 0.846 0.887 0.826 0.391 CA 1.488 24 residues pruned to eliminate duplicates Z: 15 16.957 1.764 0.502 0.857 1.000 0.500 CB 1.260 15 residues pruned to eliminate duplicates Z: 30 35.598 2.011 0.759 0.855 0.931 0.621 CB 1.481 30 residues pruned to eliminate duplicates Z: 27 26.844 2.020 0.429 0.931 1.000 0.731 CB 1.275 27 residues pruned to eliminate duplicates Z: 25 27.948 2.008 0.786 0.917 0.875 0.375 CB 1.282 25 residues pruned to eliminate duplicates Z: 26 29.943 1.911 0.617 0.932 1.000 0.880 CA 1.353 26 residues pruned to eliminate duplicates Z: 26 14.372 1.991 0.244 0.524 0.920 0.480 CB 1.233 26 residues pruned to eliminate duplicates Z: 24 27.121 1.951 0.560 0.914 0.913 0.783 CB 1.440 24 residues pruned to eliminate duplicates Z: 17 19.780 1.965 0.372 0.884 0.938 0.812 CB 1.413 17 residues pruned to eliminate duplicates Z: 11 16.824 1.870 0.407 0.818 1.000 0.600 CA 1.535 11 residues pruned to eliminate duplicates Z: 30 33.514 1.993 0.599 0.872 0.931 0.828 CA 1.530 30 residues pruned to eliminate duplicates Z: 19 24.381 1.999 0.653 0.919 0.944 0.667 CA 1.297 19 residues pruned to eliminate duplicates Z: 27 33.765 2.070 0.596 0.933 0.962 0.538 CB 1.455 27 residues pruned to eliminate duplicates Z: 22 38.719 2.138 1.059 0.930 0.952 0.905 CB 1.409 22 residues pruned to eliminate duplicates Z: 19 16.019 1.794 0.477 0.883 0.944 0.833 CB 1.091 19 residues pruned to eliminate duplicates Z: 9 13.940 2.092 0.509 0.892 0.875 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 18 22.673 1.940 0.532 0.908 0.941 0.765 CA 1.397 18 residues pruned to eliminate duplicates Z: 28 30.205 1.856 0.712 0.913 0.963 0.704 CB 1.345 28 residues pruned to eliminate duplicates Z: 24 22.870 1.815 0.673 0.914 0.913 0.435 CB 1.217 24 residues pruned to eliminate duplicates Z: 27 27.201 1.946 0.792 0.926 0.808 0.346 CB 1.328 27 residues pruned to eliminate duplicates Z: 24 35.701 2.043 1.037 0.911 0.957 0.739 CB 1.325 24 residues pruned to eliminate duplicates Z: 19 18.365 1.805 0.445 0.916 1.000 0.778 CB 1.172 20 residues pruned to eliminate duplicates Z: 24 17.579 2.005 0.279 0.609 0.913 0.478 CB 1.412 24 residues pruned to eliminate duplicates Z: 29 30.415 2.016 0.457 0.861 0.929 0.714 CB 1.548 29 residues pruned to eliminate duplicates Z: 24 30.755 2.074 0.538 0.920 0.957 0.826 CA 1.481 24 residues pruned to eliminate duplicates Z: 20 22.373 1.966 0.591 0.875 0.895 0.684 CB 1.335 20 residues pruned to eliminate duplicates Z: 11 11.540 1.802 0.337 0.848 1.000 0.800 CB 1.124 11 residues pruned to eliminate duplicates Z: 28 46.991 2.133 1.014 0.935 0.926 0.519 CA 1.585 28 residues pruned to eliminate duplicates Z: 27 28.658 1.887 0.555 0.927 1.000 0.846 CA 1.342 27 residues pruned to eliminate duplicates Z: 15 23.703 2.019 0.852 0.900 1.000 0.786 CB 1.210 15 residues pruned to eliminate duplicates Z: 16 23.665 2.014 0.860 0.900 0.933 0.533 CA 1.249 16 residues pruned to eliminate duplicates Z: 29 32.774 2.084 0.525 0.899 0.893 0.643 CA 1.560 29 residues pruned to eliminate duplicates Z: 21 14.638 2.002 0.288 0.633 0.900 0.550 CB 1.245 21 residues pruned to eliminate duplicates Z: 28 32.710 1.979 0.554 0.890 1.000 0.704 CB 1.472 28 residues pruned to eliminate duplicates Z: 28 24.855 1.977 0.301 0.924 0.963 0.889 CA 1.356 28 residues pruned to eliminate duplicates Z: 10 19.640 1.960 0.502 0.914 1.000 1.000 CA 1.573 10 residues pruned to eliminate duplicates Z: 29 36.780 2.105 0.616 0.904 1.000 0.750 CA 1.455 29 residues pruned to eliminate duplicates Z: 10 12.287 1.813 0.672 0.850 1.000 0.667 CB 1.001 10 residues pruned to eliminate duplicates Z: 25 31.892 1.996 0.628 0.936 1.000 0.917 CA 1.395 25 residues pruned to eliminate duplicates Z: 27 21.366 1.956 0.580 0.915 0.885 0.385 CB 1.084 27 residues pruned to eliminate duplicates Z: 16 24.432 1.992 0.656 0.926 1.000 0.933 CB 1.341 17 residues pruned to eliminate duplicates Z: 30 30.695 1.981 0.786 0.923 0.931 0.483 CB 1.216 30 residues pruned to eliminate duplicates Z: 7 2.889 1.583 0.110 0.409 0.833 0.833 CB 0.886 7 residues pruned to eliminate duplicates Z: 20 23.041 1.909 0.620 0.927 0.947 0.579 CB 1.265 20 residues pruned to eliminate duplicates Z: 23 37.424 2.091 0.855 0.929 1.000 0.727 CB 1.440 23 residues pruned to eliminate duplicates Z: 29 42.274 2.075 0.825 0.910 1.000 0.500 CA 1.496 29 residues pruned to eliminate duplicates Z: 10 19.064 1.952 0.595 0.895 1.000 1.000 CA 1.463 10 residues pruned to eliminate duplicates Z: 12 13.721 1.858 0.439 0.873 1.000 0.727 CA 1.127 12 residues pruned to eliminate duplicates Z: 27 25.425 1.862 0.414 0.923 1.000 0.808 CA 1.331 27 residues pruned to eliminate duplicates Z: 27 27.614 1.988 0.714 0.917 0.923 0.538 CB 1.215 27 residues pruned to eliminate duplicates Z: 26 38.228 1.951 0.878 0.929 1.000 0.560 CB 1.461 26 residues pruned to eliminate duplicates Z: 15 25.121 1.957 1.062 0.849 0.857 0.429 CA 1.439 15 residues pruned to eliminate duplicates Z: 13 12.117 1.856 0.510 0.771 0.833 0.333 CA 1.178 13 residues pruned to eliminate duplicates Z: 17 20.801 1.866 0.704 0.842 1.000 0.812 CA 1.219 17 residues pruned to eliminate duplicates Z: 18 21.040 1.882 0.558 0.930 1.000 0.588 CB 1.216 18 residues pruned to eliminate duplicates Z: 17 19.685 1.906 0.732 0.814 0.938 0.500 CB 1.209 17 residues pruned to eliminate duplicates Z: 27 36.425 2.061 0.842 0.902 0.923 0.346 CB 1.454 27 residues pruned to eliminate duplicates Z: 30 49.558 2.029 1.077 0.911 1.000 0.552 CB 1.548 30 residues pruned to eliminate duplicates Z: 23 29.750 2.057 0.750 0.914 0.955 0.682 CA 1.306 23 residues pruned to eliminate duplicates Z: 28 31.465 2.138 0.451 0.773 0.963 0.815 CA 1.593 28 residues pruned to eliminate duplicates Z: 27 27.659 2.040 0.514 0.933 0.962 0.615 CB 1.275 27 residues pruned to eliminate duplicates Z: 21 39.768 2.011 1.126 0.914 0.950 0.550 CA 1.549 21 residues pruned to eliminate duplicates Z: 12 13.821 1.790 0.729 0.861 0.818 0.636 CB 1.208 12 residues pruned to eliminate duplicates Z: 14 9.932 1.699 0.638 0.863 0.923 0.615 CB 0.787 14 residues pruned to eliminate duplicates Z: 12 13.304 1.869 0.509 0.826 0.909 0.727 CB 1.180 12 residues pruned to eliminate duplicates Z: 27 39.589 2.070 0.824 0.925 1.000 0.346 CB 1.444 27 residues pruned to eliminate duplicates Z: 39 39.062 2.008 0.630 0.791 0.947 0.763 CB 1.582 39 residues pruned to eliminate duplicates Z: 30 36.380 1.996 0.693 0.881 0.966 0.793 CB 1.500 30 residues pruned to eliminate duplicates Z: 28 34.875 2.050 0.763 0.925 0.926 0.667 CB 1.407 28 residues pruned to eliminate duplicates Z: 21 28.141 2.014 0.647 0.886 1.000 0.650 CB 1.369 21 residues pruned to eliminate duplicates Z: 26 38.177 1.955 0.975 0.916 0.960 0.720 CB 1.454 26 residues pruned to eliminate duplicates Z: 26 30.816 1.900 0.837 0.937 0.960 0.560 CB 1.280 26 residues pruned to eliminate duplicates Z: 10 17.740 2.118 0.611 0.867 1.000 0.667 CA 1.268 10 residues pruned to eliminate duplicates Z: 16 16.662 1.957 0.203 0.894 1.000 0.867 CA 1.311 16 residues pruned to eliminate duplicates Z: 17 31.308 2.071 0.904 0.924 1.000 0.875 CB 1.393 17 residues pruned to eliminate duplicates Z: 27 35.103 1.899 0.881 0.936 0.962 0.692 CB 1.395 28 residues pruned to eliminate duplicates Z: 18 15.617 1.760 0.365 0.933 1.000 1.000 CB 1.100 18 residues pruned to eliminate duplicates Z: 27 34.937 1.915 0.720 0.928 1.000 0.769 CA 1.457 27 residues pruned to eliminate duplicates Z: 20 27.882 1.983 0.974 0.798 0.947 0.263 CB 1.329 19 residues pruned to eliminate duplicates Z: 23 30.963 2.072 0.844 0.928 0.955 0.773 CB 1.267 23 residues pruned to eliminate duplicates Z: 30 47.827 2.043 1.013 0.917 1.000 0.483 CA 1.524 30 residues pruned to eliminate duplicates Z: 28 27.962 1.850 0.636 0.938 0.926 0.630 CB 1.335 28 residues pruned to eliminate duplicates Z: 27 37.010 2.037 0.646 0.908 1.000 0.769 CB 1.538 27 residues pruned to eliminate duplicates Z: 27 25.488 2.005 0.546 0.918 0.923 0.538 CB 1.231 27 residues pruned to eliminate duplicates Z: 12 11.608 1.868 0.204 0.849 1.000 0.818 CA 1.154 12 residues pruned to eliminate duplicates Z: 10 14.506 2.105 0.626 0.857 0.889 0.556 CA 1.172 10 residues pruned to eliminate duplicates Z: 31 27.016 1.973 0.405 0.802 0.967 0.800 CA 1.415 31 residues pruned to eliminate duplicates Z: 23 36.081 1.993 0.918 0.945 1.000 0.636 CB 1.393 23 residues pruned to eliminate duplicates Z: 25 31.229 2.076 0.523 0.937 0.958 0.708 CB 1.464 25 residues pruned to eliminate duplicates Z: 28 49.015 2.119 1.038 0.937 0.963 0.519 CA 1.579 28 residues pruned to eliminate duplicates Z: 27 37.286 2.030 0.764 0.937 1.000 0.615 CB 1.421 27 residues pruned to eliminate duplicates Z: 26 28.277 1.969 0.662 0.927 0.920 0.480 CB 1.316 26 residues pruned to eliminate duplicates Z: 28 25.395 1.955 0.490 0.905 0.963 0.667 CB 1.241 28 residues pruned to eliminate duplicates Z: 23 29.388 2.105 0.462 0.938 1.000 0.955 CA 1.415 23 residues pruned to eliminate duplicates Z: 11 15.267 1.817 0.508 0.852 0.900 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 9.417 1.504 0.234 0.823 1.000 0.556 CB 1.278 8 1.998 1.456 0.404 0.383 0.714 0.286 N 0.586 ? Z: 26 31.168 1.901 0.896 0.935 0.920 0.520 CB 1.310 26 residues pruned to eliminate duplicates Z: 39 32.631 1.981 0.626 0.792 0.921 0.579 CB 1.380 39 residues pruned to eliminate duplicates Z: 14 18.121 1.896 0.553 0.877 0.923 0.846 CA 1.343 14 residues pruned to eliminate duplicates Z: 10 10.547 1.801 0.427 0.854 1.000 0.556 CB 1.011 10 residues pruned to eliminate duplicates Z: 16 18.324 1.992 0.335 0.935 1.000 0.933 CB 1.240 16 residues pruned to eliminate duplicates Z: 27 34.375 1.907 0.920 0.911 1.000 0.346 CB 1.305 26 residues pruned to eliminate duplicates Z: 22 25.767 1.863 0.639 0.904 1.000 0.810 CA 1.312 22 residues pruned to eliminate duplicates Z: 35 42.919 2.129 0.940 0.798 0.941 0.647 CA 1.459 38 residues pruned to eliminate duplicates Z: 39 23.166 1.993 0.250 0.653 0.947 0.658 CA 1.381 39 residues pruned to eliminate duplicates Z: 28 22.842 1.896 0.455 0.901 0.926 0.556 CA 1.228 28 residues pruned to eliminate duplicates Z: 18 16.265 1.707 0.599 0.892 0.941 0.824 CA 1.103 18 residues pruned to eliminate duplicates Z: 28 42.915 2.130 0.750 0.937 1.000 0.741 CA 1.542 28 residues pruned to eliminate duplicates Z: 28 33.912 1.864 0.992 0.869 0.963 0.407 CB 1.333 28 residues pruned to eliminate duplicates Z: 24 21.698 2.016 0.164 0.947 0.957 0.913 CA 1.393 24 residues pruned to eliminate duplicates Z: 31 26.368 1.910 0.753 0.848 0.900 0.733 CA 1.186 31 residues pruned to eliminate duplicates Z: 16 18.055 2.004 0.386 0.892 0.933 0.867 CB 1.292 16 residues pruned to eliminate duplicates Z: 27 30.097 2.023 0.546 0.908 0.962 0.500 CB 1.394 27 residues pruned to eliminate duplicates Z: 30 20.091 2.055 0.331 0.624 0.828 0.690 CA 1.466 30 residues pruned to eliminate duplicates Z: 26 33.534 1.922 0.686 0.949 1.000 0.760 CB 1.428 26 residues pruned to eliminate duplicates Z: 31 22.812 1.888 0.273 0.882 0.967 0.800 CB 1.298 31 residues pruned to eliminate duplicates Z: 10 7.914 1.558 0.483 0.877 1.000 0.778 CB 0.829 10 residues pruned to eliminate duplicates Z: 20 22.549 1.845 0.839 0.916 0.947 0.526 CB 1.136 19 residues pruned to eliminate duplicates Z: 27 29.270 1.835 0.627 0.953 1.000 0.692 CB 1.323 27 residues pruned to eliminate duplicates Z: 8 6.611 1.651 0.464 0.861 1.000 1.000 CB 0.759 8 residues pruned to eliminate duplicates Z: 29 29.078 2.033 0.612 0.900 0.929 0.643 CB 1.290 29 residues pruned to eliminate duplicates Z: 40 40.531 2.029 0.764 0.801 0.897 0.410 CB 1.552 40 residues pruned to eliminate duplicates Z: 29 46.758 2.084 0.974 0.927 0.964 0.357 CB 1.561 29 residues pruned to eliminate duplicates Z: 9 15.051 1.793 0.822 0.883 1.000 0.875 CB 1.178 9 residues pruned to eliminate duplicates Z: 42 33.228 2.052 0.423 0.743 0.927 0.732 CB 1.543 42 residues pruned to eliminate duplicates Z: 29 40.165 2.104 0.756 0.915 1.000 0.786 CA 1.452 29 residues pruned to eliminate duplicates Z: 26 32.801 1.909 0.763 0.929 1.000 0.680 CB 1.364 26 residues pruned to eliminate duplicates Z: 37 34.655 2.015 0.466 0.859 0.917 0.778 CB 1.570 37 residues pruned to eliminate duplicates Z: 6 5.842 1.618 0.053 0.857 1.000 0.600 CB 1.129 6 residues pruned to eliminate duplicates Z: 30 33.350 2.041 0.596 0.861 1.000 0.724 CA 1.396 30 residues pruned to eliminate duplicates Z: 26 34.169 1.984 0.942 0.701 0.960 0.600 CB 1.538 26 residues pruned to eliminate duplicates Z: 20 22.772 1.803 1.061 0.908 0.947 0.579 CB 1.054 20 residues pruned to eliminate duplicates Z: 12 14.986 1.869 0.469 0.854 1.000 0.545 CA 1.215 12 residues pruned to eliminate duplicates Z: 22 16.936 2.061 0.252 0.587 0.905 0.619 CB 1.456 22 residues pruned to eliminate duplicates Z: 13 15.663 1.802 0.476 0.936 1.000 1.000 CB 1.184 13 residues pruned to eliminate duplicates Z: 45 33.661 2.025 0.738 0.622 0.864 0.318 CB 1.488 45 residues pruned to eliminate duplicates Z: 19 18.723 1.836 0.791 0.884 0.889 0.500 CB 1.091 19 residues pruned to eliminate duplicates Z: 27 27.784 1.862 0.462 0.950 1.000 0.731 CA 1.381 27 residues pruned to eliminate duplicates Z: 20 16.092 1.730 0.690 0.889 0.895 0.789 CB 1.016 21 residues pruned to eliminate duplicates Z: 16 23.202 2.072 0.290 0.904 1.000 0.867 CA 1.596 16 residues pruned to eliminate duplicates Z: 26 22.344 1.847 0.372 0.939 0.920 0.760 CB 1.332 26 residues pruned to eliminate duplicates Z: 11 19.242 2.041 0.761 0.845 1.000 0.700 CA 1.259 11 residues pruned to eliminate duplicates Z: 6 5.457 1.679 0.382 0.685 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 27 25.833 1.847 0.436 0.923 0.962 0.846 CB 1.396 27 residues pruned to eliminate duplicates Z: 30 21.602 1.962 0.463 0.911 0.862 0.724 CB 1.149 30 residues pruned to eliminate duplicates Z: 23 18.734 2.042 0.328 0.606 0.909 0.545 CB 1.466 23 residues pruned to eliminate duplicates Z: 16 16.291 1.973 0.160 0.925 1.000 0.867 CB 1.289 16 residues pruned to eliminate duplicates Z: 13 10.609 1.768 0.655 0.729 0.833 0.583 CB 1.022 13 residues pruned to eliminate duplicates Z: 13 22.333 1.864 0.783 0.785 1.000 0.667 CA 1.510 13 residues pruned to eliminate duplicates Z: 11 13.980 1.961 0.535 0.797 1.000 0.600 CB 1.132 11 residues pruned to eliminate duplicates Z: 37 34.188 2.011 0.417 0.853 0.944 0.694 CA 1.565 37 residues pruned to eliminate duplicates Z: 29 26.255 1.964 0.420 0.913 0.964 0.893 CB 1.306 29 residues pruned to eliminate duplicates Z: 23 28.653 1.854 0.800 0.914 1.000 0.773 CB 1.295 23 residues pruned to eliminate duplicates Z: 18 14.871 1.766 0.505 0.868 0.941 0.882 CB 1.054 17 residues pruned to eliminate duplicates Z: 16 17.799 1.976 0.337 0.885 0.933 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 26 31.228 1.934 0.811 0.932 0.920 0.480 CB 1.353 26 residues pruned to eliminate duplicates Z: 31 20.674 1.902 0.324 0.824 0.933 0.533 CB 1.213 31 residues pruned to eliminate duplicates Z: 6 3.054 1.365 0.092 0.535 0.800 0.600 CB 1.107 4 residues pruned to eliminate duplicates Z: 28 30.086 1.985 0.842 0.948 0.889 0.444 CB 1.230 28 residues pruned to eliminate duplicates Z: 6 3.997 1.791 0.058 0.503 1.000 0.600 CA 0.940 Z: 19 17.417 2.041 0.376 0.622 1.000 0.722 CB 1.303 19 residues pruned to eliminate duplicates Z: 25 37.725 1.963 0.929 0.958 0.958 0.500 CB 1.456 25 residues pruned to eliminate duplicates Z: 26 29.345 1.908 0.770 0.908 0.880 0.640 CB 1.403 26 residues pruned to eliminate duplicates Z: 20 22.440 1.818 0.780 0.919 0.947 0.632 CB 1.183 20 residues pruned to eliminate duplicates Z: 16 27.126 2.082 0.767 0.909 1.000 0.733 CB 1.351 16 residues pruned to eliminate duplicates Z: 26 30.656 1.873 0.937 0.913 0.880 0.560 CB 1.359 26 residues pruned to eliminate duplicates Z: 22 17.067 1.792 0.347 0.891 1.000 0.810 CA 1.109 22 residues pruned to eliminate duplicates Z: 7 5.193 1.639 0.260 0.783 1.000 0.833 CB 0.800 7 residues pruned to eliminate duplicates Z: 29 30.053 1.972 0.754 0.913 0.893 0.607 CB 1.302 29 residues pruned to eliminate duplicates Z: 10 13.649 1.622 0.986 0.832 0.889 0.778 CB 1.193 10 residues pruned to eliminate duplicates Z: 28 33.359 1.839 0.966 0.908 0.963 0.519 CB 1.310 28 residues pruned to eliminate duplicates Z: 27 27.634 1.930 0.620 0.904 0.962 0.885 CB 1.285 27 residues pruned to eliminate duplicates Z: 16 11.121 1.850 0.390 0.591 0.800 0.667 CB 1.280 16 residues pruned to eliminate duplicates Z: 19 26.136 2.172 0.392 0.815 0.944 0.778 CA 1.641 19 residues pruned to eliminate duplicates Z: 19 16.436 1.810 0.482 0.890 0.944 0.778 CB 1.101 19 residues pruned to eliminate duplicates Z: 40 32.937 1.986 0.456 0.803 0.949 0.744 CA 1.475 40 residues pruned to eliminate duplicates Z: 26 30.733 1.924 0.561 0.927 1.000 0.800 CA 1.435 26 residues pruned to eliminate duplicates Z: 20 23.231 1.824 0.891 0.920 0.947 0.474 CB 1.149 20 residues pruned to eliminate duplicates Z: 14 18.241 2.041 0.288 0.943 1.000 1.000 CB 1.333 14 residues pruned to eliminate duplicates Z: 19 24.104 1.897 0.573 0.921 1.000 0.778 CA 1.340 19 residues pruned to eliminate duplicates Z: 30 26.612 1.996 0.372 0.934 0.966 0.931 CA 1.303 30 residues pruned to eliminate duplicates Z: 28 34.000 2.053 0.622 0.916 0.963 0.667 CB 1.440 28 residues pruned to eliminate duplicates Z: 19 16.147 1.774 0.514 0.737 0.833 0.667 CB 1.374 19 residues pruned to eliminate duplicates Z: 29 35.595 2.004 0.766 0.904 0.964 0.821 CA 1.405 29 residues pruned to eliminate duplicates Z: 10 7.635 1.708 0.342 0.608 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 20 23.478 1.841 0.894 0.922 0.947 0.579 CB 1.147 20 residues pruned to eliminate duplicates Z: 9 6.256 1.442 0.294 0.842 1.000 0.750 CB 0.883 10 residues pruned to eliminate duplicates Z: 23 22.629 2.065 0.253 0.925 1.000 0.955 CA 1.309 23 residues pruned to eliminate duplicates Z: 14 17.526 1.732 0.804 0.915 1.000 0.538 CB 1.100 14 residues pruned to eliminate duplicates Z: 10 7.636 1.720 0.423 0.849 0.889 0.889 CB 0.867 10 residues pruned to eliminate duplicates Z: 26 36.456 2.031 0.938 0.924 0.960 0.520 CB 1.355 26 residues pruned to eliminate duplicates Z: 25 30.577 1.911 0.870 0.943 0.958 0.458 CB 1.263 25 residues pruned to eliminate duplicates Z: 21 26.451 2.141 0.274 0.946 1.000 1.000 CA 1.500 21 residues pruned to eliminate duplicates 7 1.616 1.205 0.789 0.245 0.667 0.500 CB 0.616 ? Z: 6 2.562 1.279 0.041 0.629 0.800 0.800 C 0.953 Z: 10 9.103 1.679 0.565 0.755 0.889 0.778 CB 1.036 10 residues pruned to eliminate duplicates Z: 30 26.902 1.943 0.640 0.878 0.931 0.448 CB 1.222 36 residues pruned to eliminate duplicates Z: 12 14.042 1.950 0.683 0.560 0.909 0.818 CA 1.339 12 residues pruned to eliminate duplicates Z: 20 14.507 1.774 0.662 0.823 0.895 0.526 CB 0.954 20 residues pruned to eliminate duplicates Z: 11 6.030 1.715 0.420 0.408 0.900 0.500 CB 0.958 11 residues pruned to eliminate duplicates Z: 15 13.511 1.786 0.520 0.896 0.857 0.571 CA 1.112 15 residues pruned to eliminate duplicates Z: 8 16.854 1.986 0.444 0.861 1.000 1.000 CA 1.632 8 residues pruned to eliminate duplicates Z: 30 27.232 2.066 0.608 0.636 0.931 0.690 CA 1.439 30 residues pruned to eliminate duplicates Z: 10 3.374 1.534 0.652 0.340 0.667 0.556 CB 0.793 10 residues pruned to eliminate duplicates Z: 22 23.776 2.001 0.454 0.898 1.000 0.857 CA 1.276 22 residues pruned to eliminate duplicates Z: 30 28.192 1.955 0.565 0.898 1.000 0.621 CB 1.224 30 residues pruned to eliminate duplicates Z: 10 7.084 1.882 0.384 0.869 0.778 0.556 CB 0.852 10 residues pruned to eliminate duplicates Z: 24 35.737 2.010 0.967 0.931 0.957 0.478 CB 1.376 24 residues pruned to eliminate duplicates Z: 12 13.905 1.869 0.417 0.910 0.909 0.818 CB 1.236 12 residues pruned to eliminate duplicates Z: 25 28.532 2.000 0.468 0.953 1.000 1.000 CA 1.365 25 residues pruned to eliminate duplicates Z: 23 34.223 2.066 0.969 0.913 1.000 0.955 CB 1.269 23 residues pruned to eliminate duplicates Z: 22 26.181 1.890 0.510 0.915 1.000 0.714 CA 1.414 22 residues pruned to eliminate duplicates Z: 25 36.773 2.011 0.855 0.956 1.000 0.625 CB 1.382 25 residues pruned to eliminate duplicates 6 1.589 1.211 0.100 0.290 1.000 0.600 N 0.676 ? Z: 26 27.443 1.866 0.549 0.923 0.960 0.880 CA 1.389 26 residues pruned to eliminate duplicates Z: 11 17.643 1.953 0.557 0.807 1.000 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 40 37.824 2.031 0.702 0.688 0.923 0.333 CA 1.597 40 residues pruned to eliminate duplicates Z: 33 14.141 1.840 0.383 0.471 0.844 0.469 CB 1.199 33 residues pruned to eliminate duplicates 6 1.765 1.421 0.368 0.315 0.600 0.600 CA 0.831 ? Z: 32 15.187 1.651 0.612 0.713 0.871 0.452 CB 0.970 32 residues pruned to eliminate duplicates Z: 7 8.412 1.724 0.762 0.558 1.000 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 14 25.993 1.971 0.901 0.872 0.923 0.462 CB 1.520 14 residues pruned to eliminate duplicates Z: 20 18.127 1.820 0.448 0.921 1.000 0.789 CA 1.111 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 26.575 1.909 0.713 0.771 0.933 0.533 CB 1.250 30 residues pruned to eliminate duplicates Z: 16 21.621 2.002 0.578 0.887 1.000 0.733 CB 1.275 16 residues pruned to eliminate duplicates Z: 36 25.950 1.872 0.791 0.790 0.886 0.657 CB 1.145 36 residues pruned to eliminate duplicates Z: 28 24.472 1.837 0.697 0.755 0.963 0.741 CB 1.250 28 residues pruned to eliminate duplicates Z: 27 23.762 1.892 0.646 0.763 1.000 0.769 CB 1.185 27 residues pruned to eliminate duplicates Z: 35 27.192 1.893 0.690 0.830 0.971 0.765 CB 1.129 35 residues pruned to eliminate duplicates Z: 36 19.458 1.801 0.637 0.624 0.829 0.543 CB 1.197 36 residues pruned to eliminate duplicates Z: 20 21.766 1.852 0.781 0.737 0.947 0.632 CB 1.291 20 residues pruned to eliminate duplicates Z: 16 22.666 2.015 0.640 0.864 1.000 0.733 CB 1.299 16 residues pruned to eliminate duplicates Z: 33 25.511 1.873 0.725 0.734 0.906 0.469 CB 1.249 33 residues pruned to eliminate duplicates Z: 18 21.733 1.959 0.641 0.824 1.000 0.647 CB 1.239 18 residues pruned to eliminate duplicates Z: 31 27.282 1.895 0.853 0.740 0.933 0.667 CB 1.226 31 residues pruned to eliminate duplicates Z: 31 27.422 1.887 0.748 0.782 0.967 0.533 CB 1.225 31 residues pruned to eliminate duplicates Z: 33 23.378 1.798 0.712 0.707 0.969 0.750 CB 1.148 33 residues pruned to eliminate duplicates Z: 30 28.358 1.928 0.680 0.793 0.966 0.586 CB 1.303 30 residues pruned to eliminate duplicates Z: 27 24.309 1.822 0.848 0.763 0.923 0.500 CB 1.214 27 residues pruned to eliminate duplicates Z: 33 24.618 1.835 0.800 0.701 0.906 0.562 CB 1.211 33 residues pruned to eliminate duplicates Z: 30 24.213 1.861 0.662 0.690 0.966 0.483 CB 1.265 30 residues pruned to eliminate duplicates Z: 12 12.912 1.733 0.612 0.708 0.909 0.455 CB 1.269 12 residues pruned to eliminate duplicates Z: 17 20.157 1.846 0.928 0.849 0.938 0.688 CB 1.119 17 residues pruned to eliminate duplicates Z: 11 14.554 1.801 1.036 0.713 0.800 0.400 CB 1.293 11 residues pruned to eliminate duplicates Z: 29 15.209 1.673 0.676 0.760 0.929 0.714 CB 0.877 29 residues pruned to eliminate duplicates Z: 14 12.768 1.836 0.778 0.764 0.769 0.538 CB 1.116 14 residues pruned to eliminate duplicates Z: 12 16.927 1.770 0.812 0.821 1.000 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 29 28.742 1.934 0.853 0.797 0.964 0.679 CB 1.212 29 residues pruned to eliminate duplicates Z: 10 6.014 1.698 0.476 0.568 0.778 0.667 CB 0.963 10 residues pruned to eliminate duplicates Z: 18 22.538 1.820 1.017 0.909 1.000 0.824 CB 1.057 18 residues pruned to eliminate duplicates Z: 16 17.116 1.682 0.873 0.901 1.000 0.800 CB 1.001 16 residues pruned to eliminate duplicates Z: 35 26.127 1.842 0.765 0.785 0.882 0.647 CB 1.216 35 residues pruned to eliminate duplicates Z: 16 15.484 1.712 0.632 0.918 0.933 0.867 CB 1.081 16 residues pruned to eliminate duplicates Z: 37 28.440 1.884 0.737 0.846 0.917 0.750 CB 1.175 37 residues pruned to eliminate duplicates Z: 24 16.965 1.775 0.677 0.765 0.957 0.652 CB 0.983 24 residues pruned to eliminate duplicates Z: 20 23.349 1.853 0.847 0.931 0.947 0.895 CB 1.155 20 residues pruned to eliminate duplicates Z: 20 21.155 1.833 0.710 0.926 0.947 0.737 CB 1.146 20 residues pruned to eliminate duplicates Z: 15 19.803 1.778 0.740 0.922 1.000 0.857 CB 1.204 15 residues pruned to eliminate duplicates Z: 10 10.776 1.547 0.490 0.888 1.000 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 6.745 1.397 0.429 0.699 0.875 0.625 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 5.924 1.370 0.337 0.741 0.857 0.571 C 1.149 8 residues pruned to eliminate duplicates Z: 57 42.726 1.947 0.768 0.819 0.946 0.786 CB 1.328 57 residues pruned to eliminate duplicates Z: 49 28.829 1.817 0.693 0.655 0.938 0.646 CB 1.249 49 residues pruned to eliminate duplicates Z: 57 43.532 1.938 0.683 0.828 0.982 0.786 CA 1.368 57 residues pruned to eliminate duplicates Z: 61 41.329 1.932 0.691 0.750 0.967 0.617 CB 1.352 61 residues pruned to eliminate duplicates Z: 20 14.444 1.662 0.705 0.691 0.947 0.526 CB 1.037 20 residues pruned to eliminate duplicates Z: 10 8.264 1.723 0.747 0.702 1.000 0.444 CB 0.762 10 residues pruned to eliminate duplicates Z: 38 28.606 1.932 0.744 0.637 1.000 0.514 CB 1.228 38 residues pruned to eliminate duplicates Z: 52 42.009 1.979 0.858 0.730 0.961 0.647 CA 1.354 52 residues pruned to eliminate duplicates Z: 57 40.020 1.930 0.665 0.806 0.946 0.679 CB 1.346 57 residues pruned to eliminate duplicates Z: 20 23.184 1.906 0.628 0.942 1.000 0.684 CA 1.189 20 residues pruned to eliminate duplicates Z: 37 33.154 1.983 0.680 0.801 0.944 0.528 CA 1.349 37 residues pruned to eliminate duplicates Z: 56 46.492 2.000 0.774 0.829 0.945 0.709 CB 1.406 56 residues pruned to eliminate duplicates Z: 11 13.114 1.770 1.066 0.722 0.900 0.400 CB 1.031 11 residues pruned to eliminate duplicates Z: 55 45.209 2.010 0.719 0.813 0.981 0.759 CB 1.382 55 residues pruned to eliminate duplicates Z: 50 42.579 1.978 0.755 0.796 0.980 0.571 CB 1.380 50 residues pruned to eliminate duplicates Z: 52 43.062 1.989 0.835 0.761 0.961 0.667 CB 1.364 52 residues pruned to eliminate duplicates Z: 36 27.447 1.937 0.703 0.663 0.971 0.600 CB 1.245 36 residues pruned to eliminate duplicates Z: 29 30.355 2.064 0.857 0.771 0.857 0.500 CA 1.374 29 residues pruned to eliminate duplicates Z: 60 42.004 1.945 0.723 0.775 0.966 0.508 CB 1.325 60 residues pruned to eliminate duplicates Z: 27 32.601 2.115 0.765 0.687 0.962 0.615 CB 1.501 27 residues pruned to eliminate duplicates Z: 25 29.261 2.134 0.603 0.752 0.958 0.542 CA 1.455 25 residues pruned to eliminate duplicates Z: 49 35.998 1.991 0.610 0.739 0.917 0.729 CA 1.427 49 residues pruned to eliminate duplicates Z: 46 44.067 2.040 0.801 0.776 0.933 0.644 CA 1.502 46 residues pruned to eliminate duplicates Z: 38 40.060 2.069 0.805 0.744 0.946 0.514 CB 1.499 38 residues pruned to eliminate duplicates Z: 30 34.664 2.056 0.920 0.755 0.897 0.379 CA 1.449 30 residues pruned to eliminate duplicates Z: 41 47.319 2.097 0.826 0.839 0.975 0.625 CA 1.496 41 residues pruned to eliminate duplicates Z: 40 41.144 2.064 0.885 0.718 0.949 0.513 CB 1.465 40 residues pruned to eliminate duplicates Z: 29 29.968 2.032 0.877 0.695 0.857 0.357 CA 1.450 29 residues pruned to eliminate duplicates Z: 27 34.856 2.109 1.012 0.813 0.885 0.231 CA 1.387 27 residues pruned to eliminate duplicates Z: 24 32.645 2.122 0.895 0.740 0.957 0.348 CB 1.427 24 residues pruned to eliminate duplicates Z: 51 35.298 1.953 0.831 0.727 0.920 0.380 CB 1.237 51 residues pruned to eliminate duplicates Z: 38 45.435 2.078 0.959 0.765 1.000 0.595 CB 1.451 38 residues pruned to eliminate duplicates Z: 26 27.864 2.079 0.839 0.715 0.920 0.320 CB 1.303 26 residues pruned to eliminate duplicates Z: 41 44.113 2.097 0.763 0.820 0.975 0.775 CA 1.466 41 residues pruned to eliminate duplicates Z: 27 34.443 2.101 0.918 0.695 0.923 0.308 CA 1.521 27 residues pruned to eliminate duplicates Z: 53 39.416 1.939 0.857 0.718 0.923 0.519 CB 1.350 53 residues pruned to eliminate duplicates Z: 28 36.095 2.088 0.888 0.771 0.963 0.333 CB 1.440 28 residues pruned to eliminate duplicates Z: 35 48.734 2.117 1.085 0.797 0.971 0.471 CB 1.504 35 residues pruned to eliminate duplicates Z: 40 47.314 2.088 0.911 0.848 0.974 0.641 CA 1.446 40 residues pruned to eliminate duplicates Z: 40 41.280 2.058 0.915 0.735 0.974 0.538 CB 1.393 40 residues pruned to eliminate duplicates Z: 31 37.394 2.101 0.785 0.810 1.000 0.733 CA 1.389 31 residues pruned to eliminate duplicates Z: 37 47.121 2.103 0.965 0.834 1.000 0.556 CB 1.425 37 residues pruned to eliminate duplicates Z: 46 38.131 1.994 0.925 0.734 0.889 0.511 CB 1.349 46 residues pruned to eliminate duplicates Z: 42 44.544 2.049 0.844 0.823 0.976 0.659 CB 1.427 42 residues pruned to eliminate duplicates Z: 44 49.578 2.056 0.935 0.873 0.977 0.581 CB 1.416 44 residues pruned to eliminate duplicates Z: 43 38.018 2.024 0.919 0.717 0.905 0.381 CB 1.372 43 residues pruned to eliminate duplicates Z: 37 43.376 2.103 0.940 0.788 0.972 0.417 CA 1.415 37 residues pruned to eliminate duplicates Z: 42 40.633 2.038 0.855 0.766 0.951 0.390 CB 1.394 42 residues pruned to eliminate duplicates Z: 46 46.941 2.031 0.850 0.873 0.978 0.422 CB 1.388 46 residues pruned to eliminate duplicates Z: 50 42.157 1.993 0.878 0.797 0.898 0.449 CB 1.382 50 residues pruned to eliminate duplicates Z: 46 42.796 2.025 0.973 0.760 0.911 0.444 CB 1.392 46 residues pruned to eliminate duplicates Z: 43 50.502 2.071 0.994 0.868 1.000 0.452 CB 1.379 44 residues pruned to eliminate duplicates Z: 26 35.537 1.941 0.894 0.941 0.920 0.400 CB 1.459 26 residues pruned to eliminate duplicates Z: 13 22.201 1.820 0.954 0.939 1.000 0.667 CB 1.253 13 residues pruned to eliminate duplicates Z: 44 47.672 2.031 0.926 0.875 1.000 0.349 CB 1.352 44 residues pruned to eliminate duplicates Z: 54 42.928 1.970 0.925 0.769 0.943 0.453 CB 1.299 53 residues pruned to eliminate duplicates Z: 26 41.018 1.953 1.043 0.929 1.000 0.360 CB 1.439 26 residues pruned to eliminate duplicates Z: 34 50.325 2.055 1.111 0.843 1.000 0.485 CB 1.504 34 residues pruned to eliminate duplicates Z: 27 39.499 1.962 1.008 0.921 1.000 0.462 CB 1.384 27 residues pruned to eliminate duplicates Z: 45 48.353 2.053 0.974 0.850 0.955 0.386 CB 1.396 45 residues pruned to eliminate duplicates Z: 29 26.722 2.103 0.429 0.619 1.000 0.857 CA 1.503 29 residues pruned to eliminate duplicates Z: 28 26.564 2.159 0.412 0.646 0.963 0.704 CA 1.521 28 residues pruned to eliminate duplicates Z: 27 29.028 2.127 0.530 0.665 1.000 0.808 CA 1.501 27 residues pruned to eliminate duplicates Z: 33 29.268 2.079 0.452 0.672 1.000 0.719 CA 1.462 33 residues pruned to eliminate duplicates Z: 33 31.823 2.082 0.641 0.677 0.969 0.750 CA 1.444 33 residues pruned to eliminate duplicates Z: 33 26.741 2.089 0.387 0.661 0.969 0.750 CA 1.451 33 residues pruned to eliminate duplicates Z: 10 20.397 2.028 0.484 0.886 1.000 0.556 CA 1.630 10 residues pruned to eliminate duplicates Z: 31 27.186 2.061 0.601 0.633 0.933 0.633 CB 1.422 30 residues pruned to eliminate duplicates Z: 11 20.632 1.917 0.622 0.851 1.000 0.900 CA 1.553 11 residues pruned to eliminate duplicates Z: 36 30.490 2.024 0.573 0.684 0.971 0.714 CA 1.407 37 residues pruned to eliminate duplicates Z: 38 37.402 2.045 0.472 0.835 0.973 0.730 CB 1.572 38 residues pruned to eliminate duplicates Z: 20 28.996 2.211 0.585 0.690 1.000 0.632 CA 1.595 20 residues pruned to eliminate duplicates Z: 32 34.873 2.103 0.650 0.693 1.000 0.677 CA 1.513 32 residues pruned to eliminate duplicates Z: 39 44.954 2.077 0.668 0.846 0.974 0.658 CA 1.606 39 residues pruned to eliminate duplicates Z: 30 26.814 2.093 0.561 0.631 0.931 0.621 CB 1.448 30 residues pruned to eliminate duplicates Z: 32 31.571 2.099 0.578 0.679 1.000 0.677 CB 1.452 32 residues pruned to eliminate duplicates Z: 28 30.797 2.091 0.604 0.694 0.963 0.630 CB 1.537 28 residues pruned to eliminate duplicates Z: 30 35.385 1.984 0.699 0.865 0.966 0.655 CA 1.480 30 residues pruned to eliminate duplicates Z: 28 32.456 2.146 0.710 0.654 0.963 0.556 CB 1.532 28 residues pruned to eliminate duplicates Z: 29 37.923 2.044 0.652 0.900 1.000 0.714 CA 1.516 29 residues pruned to eliminate duplicates Z: 33 33.660 2.053 0.731 0.664 1.000 0.438 CB 1.438 33 residues pruned to eliminate duplicates Z: 32 32.798 2.119 0.618 0.689 0.968 0.581 CB 1.493 32 residues pruned to eliminate duplicates Z: 94 50.152 2.033 0.516 0.680 0.968 0.634 CB 1.478 94 residues pruned to eliminate duplicates Z: 32 32.524 2.097 0.719 0.698 1.000 0.710 CB 1.353 32 residues pruned to eliminate duplicates Z: 28 41.039 2.004 0.874 0.911 1.000 0.704 CB 1.490 28 residues pruned to eliminate duplicates Z: 33 35.324 2.049 0.909 0.668 1.000 0.500 CB 1.367 33 residues pruned to eliminate duplicates Z: 72 49.398 2.044 0.646 0.731 0.944 0.704 CB 1.500 72 residues pruned to eliminate duplicates Z: 41 40.098 2.047 0.677 0.752 1.000 0.500 CB 1.475 41 residues pruned to eliminate duplicates Z: 41 41.526 2.042 0.718 0.744 1.000 0.475 CB 1.504 41 residues pruned to eliminate duplicates Z: 42 39.204 2.041 0.700 0.733 0.976 0.659 CB 1.467 42 residues pruned to eliminate duplicates Z: 45 37.518 2.021 0.707 0.696 0.932 0.545 CB 1.471 45 residues pruned to eliminate duplicates Z: 76 55.674 2.028 0.723 0.762 0.973 0.627 CA 1.498 76 residues pruned to eliminate duplicates Z: 66 45.908 2.031 0.615 0.728 0.938 0.692 CA 1.506 66 residues pruned to eliminate duplicates Z: 32 40.819 2.075 0.914 0.830 0.935 0.129 CB 1.484 32 residues pruned to eliminate duplicates Z: 41 40.812 2.084 0.730 0.762 0.975 0.525 CB 1.456 41 residues pruned to eliminate duplicates Z: 144 61.716 2.028 0.572 0.733 0.923 0.713 CB 1.421 144 residues pruned to eliminate duplicates Z: 12 17.577 1.844 0.603 0.842 1.000 0.364 CB 1.335 12 residues pruned to eliminate duplicates Z: 49 37.621 1.971 0.536 0.766 0.958 0.646 CB 1.479 49 residues pruned to eliminate duplicates Z: 16 15.214 1.841 0.648 0.614 0.800 0.400 CA 1.453 16 residues pruned to eliminate duplicates Z: 53 42.102 1.985 0.751 0.701 0.981 0.500 CB 1.426 53 residues pruned to eliminate duplicates Z: 28 35.711 2.025 0.880 0.761 0.926 0.444 CB 1.546 28 residues pruned to eliminate duplicates Z: 42 35.839 2.039 0.707 0.700 0.902 0.634 CA 1.485 42 residues pruned to eliminate duplicates Z: 38 49.592 2.141 0.766 0.849 1.000 0.757 CA 1.598 38 residues pruned to eliminate duplicates Z: 38 39.037 2.045 0.746 0.786 0.946 0.514 CA 1.477 38 residues pruned to eliminate duplicates Z: 37 35.940 2.052 0.644 0.780 0.944 0.722 CA 1.469 37 residues pruned to eliminate duplicates Z: 65 40.487 2.049 0.528 0.664 0.922 0.641 CB 1.507 65 residues pruned to eliminate duplicates Z: 16 22.775 2.034 0.782 0.614 0.933 0.600 CB 1.560 16 residues pruned to eliminate duplicates Z: 63 40.331 2.020 0.555 0.662 0.952 0.500 CB 1.475 63 residues pruned to eliminate duplicates Z: 32 36.122 2.005 0.824 0.772 0.903 0.516 CA 1.544 32 residues pruned to eliminate duplicates Z: 36 36.225 2.059 0.549 0.775 0.971 0.743 CA 1.551 36 residues pruned to eliminate duplicates Z: 42 46.404 2.072 0.821 0.841 0.976 0.585 CA 1.469 42 residues pruned to eliminate duplicates Z: 67 58.365 2.074 0.878 0.776 0.924 0.485 CB 1.563 67 residues pruned to eliminate duplicates Z: 37 38.022 2.039 0.768 0.751 0.944 0.556 CA 1.487 37 residues pruned to eliminate duplicates Z: 44 38.052 2.011 0.735 0.708 0.907 0.512 CB 1.518 44 residues pruned to eliminate duplicates Z: 32 44.641 2.112 0.817 0.854 0.968 0.452 CA 1.594 32 residues pruned to eliminate duplicates Z: 58 44.046 2.050 0.648 0.728 0.965 0.579 CB 1.457 58 residues pruned to eliminate duplicates Z: 38 38.794 2.025 0.815 0.734 0.919 0.378 CB 1.530 38 residues pruned to eliminate duplicates Z: 45 43.519 2.011 0.899 0.766 0.909 0.341 CB 1.494 45 residues pruned to eliminate duplicates Z: 96 58.344 2.069 0.724 0.711 0.958 0.400 CB 1.446 96 residues pruned to eliminate duplicates Z: 65 51.663 2.037 0.796 0.735 0.969 0.484 CB 1.476 65 residues pruned to eliminate duplicates Z: 36 43.088 2.046 0.897 0.774 1.000 0.457 CB 1.473 36 residues pruned to eliminate duplicates Z: 70 61.419 2.061 0.903 0.800 0.957 0.464 CB 1.516 70 residues pruned to eliminate duplicates Z: 58 42.536 2.051 0.777 0.689 0.877 0.386 CB 1.483 58 residues pruned to eliminate duplicates Z: 43 48.256 2.049 0.888 0.841 0.976 0.333 CB 1.470 43 residues pruned to eliminate duplicates Z: 77 61.032 2.056 0.802 0.787 0.987 0.434 CB 1.487 77 residues pruned to eliminate duplicates Z: 90 54.000 2.017 0.697 0.739 0.921 0.528 CB 1.465 90 residues pruned to eliminate duplicates Z: 66 53.021 2.057 0.862 0.761 0.908 0.400 CB 1.500 66 residues pruned to eliminate duplicates Z: 37 44.249 2.038 0.967 0.766 0.944 0.444 CB 1.539 37 residues pruned to eliminate duplicates Z: 64 45.255 2.007 0.756 0.700 0.921 0.413 CB 1.464 64 residues pruned to eliminate duplicates Z: 54 45.819 2.090 0.737 0.690 0.943 0.396 CB 1.544 54 residues pruned to eliminate duplicates Z: 56 39.533 2.045 0.672 0.669 0.927 0.455 CB 1.438 56 residues pruned to eliminate duplicates Z: 25 16.745 2.016 0.260 0.513 0.958 0.458 CB 1.386 25 residues pruned to eliminate duplicates Z: 53 45.489 2.080 0.756 0.706 0.942 0.423 CB 1.520 53 residues pruned to eliminate duplicates Z: 25 14.882 1.970 0.258 0.506 0.917 0.458 CB 1.329 25 residues pruned to eliminate duplicates Z: 54 40.925 2.057 0.636 0.692 0.925 0.472 CB 1.516 54 residues pruned to eliminate duplicates Z: 24 17.366 2.021 0.308 0.528 0.957 0.391 CB 1.393 24 residues pruned to eliminate duplicates Z: 55 42.517 2.042 0.708 0.685 0.963 0.389 CB 1.454 55 residues pruned to eliminate duplicates Z: 25 14.642 1.995 0.277 0.564 0.833 0.583 CB 1.323 25 residues pruned to eliminate duplicates Z: 62 40.655 2.029 0.670 0.640 0.902 0.443 CB 1.495 62 residues pruned to eliminate duplicates Z: 64 40.214 2.013 0.676 0.640 0.905 0.381 CB 1.456 64 residues pruned to eliminate duplicates Z: 63 47.815 2.068 0.662 0.713 0.968 0.468 CB 1.505 63 residues pruned to eliminate duplicates Z: 24 16.040 2.031 0.266 0.542 0.870 0.522 CB 1.436 24 residues pruned to eliminate duplicates Z: 25 18.681 1.998 0.314 0.582 0.958 0.500 CB 1.400 25 residues pruned to eliminate duplicates Z: 93 55.799 2.051 0.695 0.690 0.946 0.533 CB 1.487 93 residues pruned to eliminate duplicates Z: 95 56.500 2.034 0.742 0.727 0.947 0.426 CB 1.416 95 residues pruned to eliminate duplicates Z: 37 23.270 2.001 0.393 0.605 0.917 0.611 CB 1.373 37 residues pruned to eliminate duplicates Z: 35 19.530 1.978 0.525 0.502 0.912 0.471 CB 1.215 35 residues pruned to eliminate duplicates Z: 25 21.366 2.017 0.512 0.570 0.958 0.542 CB 1.394 25 residues pruned to eliminate duplicates Z: 24 16.219 2.024 0.327 0.561 0.870 0.522 CB 1.364 24 residues pruned to eliminate duplicates Z: 24 19.043 2.043 0.378 0.555 0.957 0.565 CB 1.398 24 residues pruned to eliminate duplicates Z: 27 16.266 1.940 0.353 0.529 0.885 0.423 CB 1.334 27 residues pruned to eliminate duplicates Z: 24 17.882 1.997 0.506 0.523 0.913 0.391 CB 1.327 24 residues pruned to eliminate duplicates Z: 107 63.241 2.047 0.729 0.726 0.953 0.509 CB 1.485 107 residues pruned to eliminate duplicates Z: 40 22.348 1.979 0.394 0.562 0.949 0.564 CB 1.287 40 residues pruned to eliminate duplicates Z: 16 12.546 1.930 0.620 0.535 0.733 0.667 CB 1.365 16 residues pruned to eliminate duplicates Z: 65 35.484 1.998 0.479 0.683 0.906 0.641 CB 1.401 65 residues pruned to eliminate duplicates Z: 12 11.786 1.892 0.313 0.665 0.909 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 37 22.111 2.014 0.329 0.594 0.917 0.639 CB 1.373 37 residues pruned to eliminate duplicates Z: 28 27.839 2.049 0.512 0.834 0.926 0.778 CB 1.400 28 residues pruned to eliminate duplicates Z: 15 14.671 1.985 0.501 0.589 0.857 0.429 CB 1.410 15 residues pruned to eliminate duplicates Z: 68 33.881 1.981 0.513 0.646 0.925 0.493 CB 1.302 68 residues pruned to eliminate duplicates Z: 25 37.755 2.092 0.752 0.924 1.000 0.708 CB 1.476 25 residues pruned to eliminate duplicates Z: 39 39.296 2.043 0.877 0.820 0.921 0.526 CB 1.367 39 residues pruned to eliminate duplicates Z: 25 35.841 2.116 0.641 0.934 1.000 0.792 CB 1.469 25 residues pruned to eliminate duplicates Z: 39 38.067 2.060 0.791 0.880 0.921 0.553 CB 1.316 39 residues pruned to eliminate duplicates Z: 55 40.586 2.037 0.594 0.826 0.963 0.667 CB 1.333 55 residues pruned to eliminate duplicates Z: 18 28.157 2.070 0.950 0.888 0.882 0.706 CB 1.382 18 residues pruned to eliminate duplicates Z: 32 27.671 1.995 0.662 0.728 0.935 0.452 CB 1.304 32 residues pruned to eliminate duplicates Z: 26 35.079 2.067 0.901 0.876 0.920 0.440 CB 1.411 26 residues pruned to eliminate duplicates Z: 26 34.604 2.079 0.816 0.898 0.920 0.480 CB 1.425 26 residues pruned to eliminate duplicates Z: 26 38.673 2.059 0.881 0.936 1.000 0.440 CB 1.391 26 residues pruned to eliminate duplicates Z: 22 25.129 1.953 0.910 0.700 0.905 0.524 CB 1.353 22 residues pruned to eliminate duplicates Z: 89 50.991 2.044 0.726 0.704 0.886 0.398 CB 1.443 89 residues pruned to eliminate duplicates Z: 67 37.321 2.008 0.497 0.671 0.939 0.545 CB 1.390 67 residues pruned to eliminate duplicates Z: 27 35.434 2.096 0.687 0.884 1.000 0.577 CB 1.420 27 residues pruned to eliminate duplicates Z: 24 35.923 2.100 0.678 0.943 1.000 0.609 CB 1.473 24 residues pruned to eliminate duplicates Z: 53 37.946 2.010 0.674 0.764 0.942 0.500 CB 1.313 53 residues pruned to eliminate duplicates Z: 52 36.075 2.056 0.515 0.694 0.941 0.647 CB 1.443 52 residues pruned to eliminate duplicates Z: 43 36.987 1.975 0.728 0.821 0.976 0.500 CB 1.297 43 residues pruned to eliminate duplicates Z: 41 38.938 2.012 0.647 0.869 1.000 0.650 CB 1.357 41 residues pruned to eliminate duplicates Z: 90 51.883 2.008 0.691 0.694 0.921 0.607 CB 1.472 90 residues pruned to eliminate duplicates Z: 139 70.062 2.051 0.730 0.775 0.935 0.572 CB 1.410 139 residues pruned to eliminate duplicates Z: 75 51.922 2.049 0.747 0.824 0.932 0.662 CB 1.365 75 residues pruned to eliminate duplicates Z: 62 41.902 2.059 0.564 0.738 0.967 0.541 CB 1.391 62 residues pruned to eliminate duplicates Z: 94 58.262 2.070 0.716 0.802 0.968 0.581 CB 1.350 94 residues pruned to eliminate duplicates Z: 81 58.520 2.071 0.664 0.856 0.963 0.688 CB 1.455 81 residues pruned to eliminate duplicates Z: 42 34.922 1.997 0.841 0.762 0.927 0.439 CB 1.268 42 residues pruned to eliminate duplicates Z: 37 34.176 1.960 0.749 0.801 0.972 0.583 CA 1.314 37 residues pruned to eliminate duplicates Z: 56 43.320 2.035 0.679 0.864 0.964 0.618 CB 1.300 56 residues pruned to eliminate duplicates Z: 59 41.923 1.998 0.611 0.837 0.948 0.621 CB 1.349 59 residues pruned to eliminate duplicates Z: 75 54.422 2.059 0.696 0.860 0.973 0.743 CB 1.369 75 residues pruned to eliminate duplicates Z: 55 43.655 2.034 0.637 0.854 0.926 0.556 CB 1.424 55 residues pruned to eliminate duplicates Z: 53 47.511 2.077 0.785 0.865 0.962 0.750 CB 1.354 53 residues pruned to eliminate duplicates Z: 58 41.212 2.001 0.552 0.855 0.930 0.667 CB 1.394 58 residues pruned to eliminate duplicates Z: 82 57.081 2.079 0.596 0.853 0.975 0.704 CB 1.448 82 residues pruned to eliminate duplicates Z: 53 41.753 2.057 0.629 0.887 0.923 0.577 CB 1.350 53 residues pruned to eliminate duplicates Z: 81 57.245 2.071 0.807 0.821 0.950 0.600 CB 1.363 81 residues pruned to eliminate duplicates Z: 142 70.713 2.032 0.731 0.751 0.929 0.489 CB 1.457 142 residues pruned to eliminate duplicates Z: 81 62.021 2.079 0.771 0.865 0.975 0.588 CB 1.415 81 residues pruned to eliminate duplicates Z: 82 62.132 2.077 0.832 0.862 0.963 0.704 CB 1.383 82 residues pruned to eliminate duplicates Z: 78 51.083 2.014 0.684 0.811 0.948 0.701 CB 1.382 78 residues pruned to eliminate duplicates Z: 45 38.892 2.009 0.855 0.807 0.909 0.364 CB 1.324 45 residues pruned to eliminate duplicates Z: 84 60.310 2.041 0.852 0.837 0.952 0.578 CB 1.376 84 residues pruned to eliminate duplicates Z: 57 47.418 2.070 0.708 0.818 0.964 0.625 CB 1.411 57 residues pruned to eliminate duplicates Z: 55 48.881 2.044 0.770 0.880 1.000 0.611 CB 1.333 55 residues pruned to eliminate duplicates Z: 53 47.585 2.072 0.789 0.863 0.981 0.731 CB 1.332 53 residues pruned to eliminate duplicates Z: 30 31.317 1.916 0.775 0.913 0.931 0.448 CB 1.300 30 residues pruned to eliminate duplicates Z: 73 54.378 2.071 0.778 0.819 0.958 0.569 CB 1.376 73 residues pruned to eliminate duplicates Z: 139 69.915 2.056 0.692 0.778 0.935 0.514 CB 1.432 139 residues pruned to eliminate duplicates Z: 177 84.502 2.068 0.747 0.783 0.960 0.528 CB 1.431 175 residues pruned to eliminate duplicates Z: 28 28.139 1.996 0.690 0.902 0.926 0.556 CB 1.237 28 residues pruned to eliminate duplicates Z: 83 58.833 2.062 0.762 0.860 0.939 0.671 CB 1.401 82 residues pruned to eliminate duplicates Z: 25 36.554 2.137 0.770 0.827 1.000 0.792 CB 1.487 25 residues pruned to eliminate duplicates Z: 53 48.089 2.050 0.852 0.837 0.962 0.750 CB 1.366 53 residues pruned to eliminate duplicates Z: 81 59.525 2.059 0.775 0.862 0.963 0.600 CB 1.389 81 residues pruned to eliminate duplicates Z: 26 39.113 2.141 0.907 0.795 1.000 0.760 CB 1.480 26 residues pruned to eliminate duplicates Z: 81 63.625 2.071 0.825 0.857 0.988 0.600 CB 1.405 82 residues pruned to eliminate duplicates Z: 22 34.451 2.127 0.839 0.928 0.952 0.905 CB 1.413 22 residues pruned to eliminate duplicates Z: 81 60.591 2.070 0.768 0.850 0.963 0.588 CB 1.424 81 residues pruned to eliminate duplicates Z: 80 57.807 2.055 0.838 0.849 0.949 0.633 CB 1.345 80 residues pruned to eliminate duplicates Z: 82 62.230 2.067 0.906 0.852 0.938 0.556 CB 1.384 82 residues pruned to eliminate duplicates Z: 22 39.438 2.141 1.065 0.955 0.952 0.857 CB 1.405 22 residues pruned to eliminate duplicates Z: 23 44.954 2.109 1.224 0.926 1.000 0.864 CB 1.433 23 residues pruned to eliminate duplicates Z: 22 41.190 2.143 1.153 0.935 0.952 0.810 CB 1.425 22 residues pruned to eliminate duplicates Z: 23 35.500 2.076 0.952 0.930 1.000 0.773 CB 1.306 23 residues pruned to eliminate duplicates Z: 26 41.547 2.123 1.133 0.788 1.000 0.680 CB 1.424 26 residues pruned to eliminate duplicates Z: 26 41.531 2.136 1.092 0.793 1.000 0.720 CB 1.438 26 residues pruned to eliminate duplicates Z: 80 62.339 2.078 0.840 0.868 0.962 0.557 CB 1.393 80 residues pruned to eliminate duplicates Z: 177 85.442 2.046 0.787 0.760 0.966 0.534 CB 1.447 177 residues pruned to eliminate duplicates Z: 82 61.683 2.059 0.830 0.859 0.951 0.667 CB 1.407 82 residues pruned to eliminate duplicates Z: 26 42.044 2.127 1.114 0.798 1.000 0.800 CB 1.441 26 residues pruned to eliminate duplicates Z: 82 60.853 2.057 0.891 0.840 0.951 0.593 CB 1.364 81 residues pruned to eliminate duplicates Z: 23 47.175 2.112 1.205 0.943 1.000 0.818 CB 1.497 24 residues pruned to eliminate duplicates Z: 22 42.539 2.154 1.073 0.927 1.000 0.762 CB 1.456 22 residues pruned to eliminate duplicates Z: 14 13.291 1.839 0.636 0.661 0.923 0.538 CB 1.143 14 residues pruned to eliminate duplicates Z: 13 11.812 1.844 0.489 0.655 0.917 0.583 CB 1.173 13 residues pruned to eliminate duplicates Z: 14 14.018 1.781 0.560 0.615 1.000 0.462 CB 1.255 14 residues pruned to eliminate duplicates Z: 15 12.775 1.629 0.592 0.651 1.000 0.500 CB 1.143 15 residues pruned to eliminate duplicates Z: 14 11.869 1.750 0.655 0.613 0.923 0.462 CB 1.106 14 residues pruned to eliminate duplicates Z: 15 11.710 1.682 0.705 0.614 0.857 0.500 CB 1.142 15 residues pruned to eliminate duplicates Z: 12 13.926 1.903 0.552 0.711 1.000 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 11.490 1.830 0.505 0.650 0.909 0.545 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 14.013 1.896 0.619 0.674 1.000 0.417 CB 1.123 13 residues pruned to eliminate duplicates Z: 14 10.222 1.821 0.495 0.610 0.923 0.692 CB 1.017 14 residues pruned to eliminate duplicates Z: 13 14.105 1.896 0.580 0.653 1.000 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 12 11.576 1.904 0.427 0.661 0.909 0.273 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 11.898 1.892 0.515 0.627 0.917 0.667 CB 1.160 13 residues pruned to eliminate duplicates Z: 28 31.875 1.877 0.652 0.906 0.963 0.778 CA 1.462 28 residues pruned to eliminate duplicates Z: 27 28.463 1.898 0.507 0.918 1.000 0.731 CA 1.376 27 residues pruned to eliminate duplicates Z: 27 28.224 1.914 0.478 0.929 1.000 0.808 CA 1.369 27 residues pruned to eliminate duplicates Z: 27 29.834 1.920 0.555 0.933 1.000 0.731 CA 1.367 27 residues pruned to eliminate duplicates Z: 28 27.837 1.860 0.588 0.922 0.963 0.778 CA 1.324 28 residues pruned to eliminate duplicates Z: 26 31.357 1.938 0.616 0.926 1.000 0.640 CA 1.405 26 residues pruned to eliminate duplicates Z: 29 24.195 1.905 0.533 0.755 0.857 0.643 CB 1.455 29 residues pruned to eliminate duplicates Z: 24 30.256 1.914 0.663 0.909 0.957 0.739 CA 1.470 24 residues pruned to eliminate duplicates Z: 23 35.801 1.972 0.793 0.928 1.000 0.773 CB 1.512 23 residues pruned to eliminate duplicates Z: 38 26.210 1.826 0.596 0.745 0.919 0.676 CB 1.292 51 residues pruned to eliminate duplicates Z: 27 33.687 1.921 0.771 0.905 0.962 0.692 CB 1.437 27 residues pruned to eliminate duplicates Z: 23 30.781 1.948 0.600 0.942 1.000 0.773 CB 1.460 23 residues pruned to eliminate duplicates Z: 27 29.105 1.900 0.584 0.901 0.962 0.731 CA 1.408 27 residues pruned to eliminate duplicates Z: 24 29.599 1.920 0.634 0.918 0.957 0.739 CA 1.450 24 residues pruned to eliminate duplicates Z: 25 28.881 1.941 0.664 0.851 0.917 0.583 CB 1.474 25 residues pruned to eliminate duplicates Z: 25 26.789 1.876 0.650 0.914 0.958 0.667 CB 1.303 25 residues pruned to eliminate duplicates Z: 29 27.025 1.876 0.832 0.767 0.857 0.571 CB 1.368 29 residues pruned to eliminate duplicates Z: 29 24.887 1.871 0.743 0.737 0.857 0.429 CB 1.360 29 residues pruned to eliminate duplicates Z: 24 32.108 1.912 0.897 0.897 0.913 0.609 CB 1.447 24 residues pruned to eliminate duplicates Z: 29 23.601 1.861 0.757 0.741 0.821 0.429 CB 1.338 29 residues pruned to eliminate duplicates Z: 23 32.839 1.947 0.818 0.927 0.955 0.455 CB 1.452 23 residues pruned to eliminate duplicates Z: 28 31.049 1.848 0.891 0.903 0.926 0.481 CB 1.317 28 residues pruned to eliminate duplicates Z: 28 24.216 1.861 0.932 0.751 0.815 0.370 CB 1.271 28 residues pruned to eliminate duplicates Z: 26 21.365 1.807 0.725 0.801 0.840 0.320 CB 1.254 26 residues pruned to eliminate duplicates Z: 23 35.498 1.942 0.894 0.939 1.000 0.364 CB 1.430 23 residues pruned to eliminate duplicates Z: 27 31.667 1.935 0.912 0.793 0.923 0.500 CB 1.406 27 residues pruned to eliminate duplicates Z: 7 9.856 1.610 0.996 0.869 1.000 0.833 CB 0.914 6 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 37 B: 67 C: 177 D: 28 CC for partial structure against native data = 40.89 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.368, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.417, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.496, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.502, Connect. = 0.761 for dens.mod. cycle 5 = 0.300, Contrast = 0.505, Connect. = 0.762 for dens.mod. cycle 6 = 0.300, Contrast = 0.510, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.512, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.516, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.517, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1720 peaks > 0.5 sigma used to seed fragment search Space for about 398 unique residues taking solvent into account 384 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 32.451 1.974 0.654 0.936 1.000 0.840 CA 1.384 B: 24 25.799 1.980 0.433 0.932 0.957 0.870 CA 1.384 C: 29 27.850 1.979 0.507 0.899 0.964 0.821 CA 1.308 24 residues pruned to eliminate duplicates D: 26 31.204 1.966 0.591 0.931 1.000 0.800 CA 1.394 26 residues pruned to eliminate duplicates E: 30 33.866 2.005 0.583 0.854 1.000 0.690 CA 1.463 F: 14 15.761 1.922 0.362 0.919 1.000 0.923 CA 1.176 14 residues pruned to eliminate duplicates G: 31 28.993 1.929 0.593 0.832 0.933 0.767 CA 1.387 31 residues pruned to eliminate duplicates H: 15 26.381 2.104 0.522 0.917 1.000 0.857 CB 1.553 I: 21 35.281 2.160 0.728 0.930 1.000 0.850 CB 1.478 J: 62 40.599 2.028 0.702 0.650 0.934 0.393 CB 1.402 30 residues pruned to eliminate duplicates K: 12 15.946 1.942 0.347 0.875 1.000 0.545 CA 1.337 12 residues pruned to eliminate duplicates L: 12 18.152 1.983 0.540 0.865 1.000 0.727 CA 1.313 12 residues pruned to eliminate duplicates M: 28 32.747 1.976 0.859 0.884 0.963 0.296 CB 1.288 N: 22 44.783 2.145 1.147 0.950 1.000 0.857 CB 1.463 21 residues pruned to eliminate duplicates O: 23 44.408 2.087 1.118 0.941 1.000 0.682 CB 1.486 23 residues pruned to eliminate duplicates P: 24 30.792 2.080 0.561 0.912 0.957 0.652 CA 1.464 24 residues pruned to eliminate duplicates Q: 14 27.327 2.102 0.675 0.911 1.000 0.846 CB 1.526 14 residues pruned to eliminate duplicates R: 18 22.137 1.945 0.726 0.826 0.941 0.529 CA 1.281 18 residues pruned to eliminate duplicates S: 36 31.970 1.976 0.376 0.870 0.971 0.800 CB 1.493 26 residues pruned to eliminate duplicates T: 26 32.487 2.058 0.633 0.901 0.920 0.800 CB 1.500 26 residues pruned to eliminate duplicates U: 63 47.660 2.037 0.700 0.736 0.935 0.452 CB 1.512 64 residues pruned to eliminate duplicates V: 25 28.351 2.022 0.398 0.936 1.000 0.875 CA 1.427 25 residues pruned to eliminate duplicates W: 11 14.720 1.919 0.460 0.859 1.000 0.600 CB 1.222 11 residues pruned to eliminate duplicates X: 32 29.319 1.907 0.526 0.853 0.968 0.839 CA 1.381 32 residues pruned to eliminate duplicates Y: 25 25.897 2.013 0.305 0.934 1.000 0.917 CA 1.403 25 residues pruned to eliminate duplicates Z: 23 38.269 2.045 1.011 0.907 1.000 0.864 CB 1.410 23 residues pruned to eliminate duplicates Z: 11 15.091 1.753 0.421 0.849 1.000 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 31 36.906 2.008 0.815 0.832 0.967 0.633 CB 1.436 41 residues pruned to eliminate duplicates Z: 28 29.221 2.033 0.349 0.905 0.963 0.852 CA 1.515 28 residues pruned to eliminate duplicates Z: 11 16.987 2.119 0.333 0.850 1.000 0.500 CA 1.408 11 residues pruned to eliminate duplicates Z: 29 34.750 2.064 0.545 0.915 0.964 0.786 CA 1.509 29 residues pruned to eliminate duplicates Z: 21 40.514 2.142 1.028 0.938 1.000 0.700 CB 1.451 21 residues pruned to eliminate duplicates Z: 30 33.370 1.950 0.584 0.901 1.000 0.759 CA 1.432 29 residues pruned to eliminate duplicates Z: 11 11.180 1.691 0.495 0.815 0.900 0.700 CA 1.181 11 residues pruned to eliminate duplicates Z: 16 26.932 2.099 0.599 0.933 1.000 1.000 CA 1.447 16 residues pruned to eliminate duplicates Z: 22 39.705 2.120 1.066 0.940 0.952 0.667 CB 1.443 22 residues pruned to eliminate duplicates Z: 13 16.080 1.956 0.554 0.920 1.000 0.917 CA 1.076 Z: 24 38.416 2.113 0.788 0.947 1.000 0.696 CB 1.465 29 residues pruned to eliminate duplicates Z: 10 21.435 1.995 0.593 0.860 1.000 0.778 CB 1.654 Z: 18 25.128 2.006 0.731 0.921 0.941 0.882 CA 1.313 18 residues pruned to eliminate duplicates Z: 30 29.879 1.965 0.684 0.882 1.000 0.621 CB 1.213 Z: 18 31.083 1.950 0.862 0.906 1.000 0.706 CA 1.476 Z: 31 29.965 1.983 0.645 0.840 0.900 0.567 CA 1.390 31 residues pruned to eliminate duplicates Z: 20 17.837 1.793 0.707 0.857 0.947 0.737 CB 1.040 Z: 26 27.200 1.962 0.356 0.952 1.000 0.920 CA 1.408 26 residues pruned to eliminate duplicates Z: 29 33.582 2.030 0.559 0.881 0.929 0.643 CB 1.564 30 residues pruned to eliminate duplicates Z: 22 40.146 2.139 0.927 0.918 1.000 0.905 CA 1.499 22 residues pruned to eliminate duplicates Z: 11 14.616 2.079 0.316 0.842 0.900 0.500 CB 1.399 11 residues pruned to eliminate duplicates Z: 23 17.634 2.067 0.246 0.579 0.909 0.500 CB 1.489 23 residues pruned to eliminate duplicates Z: 30 33.527 1.988 0.573 0.877 0.931 0.793 CA 1.553 30 residues pruned to eliminate duplicates Z: 21 41.555 2.134 1.019 0.906 1.000 0.750 CA 1.533 21 residues pruned to eliminate duplicates Z: 13 23.941 2.101 0.618 0.894 1.000 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 27 36.495 1.965 0.912 0.945 0.962 0.462 CA 1.371 27 residues pruned to eliminate duplicates Z: 12 20.060 1.984 0.706 0.900 1.000 0.818 CB 1.276 11 residues pruned to eliminate duplicates Z: 29 39.777 2.078 0.753 0.921 0.964 0.571 CA 1.506 29 residues pruned to eliminate duplicates Z: 11 16.747 2.093 0.514 0.818 1.000 0.800 CA 1.268 11 residues pruned to eliminate duplicates Z: 27 35.286 1.928 0.811 0.927 1.000 0.654 CB 1.389 18 residues pruned to eliminate duplicates Z: 17 33.026 2.133 0.819 0.945 1.000 0.875 CA 1.473 17 residues pruned to eliminate duplicates Z: 15 23.188 1.998 0.787 0.900 0.929 0.786 CB 1.335 15 residues pruned to eliminate duplicates Z: 29 46.538 2.065 0.957 0.932 0.964 0.429 CB 1.575 29 residues pruned to eliminate duplicates Z: 19 17.434 1.929 0.360 0.877 0.944 0.667 CB 1.205 19 residues pruned to eliminate duplicates Z: 24 27.105 1.919 0.838 0.855 0.870 0.304 CB 1.361 24 residues pruned to eliminate duplicates Z: 22 36.926 2.090 0.817 0.921 1.000 0.619 CA 1.493 22 residues pruned to eliminate duplicates Z: 12 13.181 1.866 0.479 0.875 0.909 0.818 CB 1.152 12 residues pruned to eliminate duplicates Z: 11 15.116 1.897 0.752 0.887 0.900 0.800 CB 1.152 11 residues pruned to eliminate duplicates Z: 27 26.355 1.933 0.519 0.911 1.000 0.846 CA 1.248 27 residues pruned to eliminate duplicates Z: 28 34.365 2.040 0.604 0.893 1.000 0.667 CB 1.451 28 residues pruned to eliminate duplicates Z: 23 20.043 1.920 0.703 0.890 0.864 0.545 CB 1.089 22 residues pruned to eliminate duplicates Z: 10 18.674 1.987 0.349 0.862 1.000 0.667 CA 1.705 10 residues pruned to eliminate duplicates Z: 12 13.228 1.945 0.235 0.871 1.000 0.727 CA 1.211 12 residues pruned to eliminate duplicates Z: 26 30.452 2.048 0.576 0.909 0.960 0.880 CA 1.395 26 residues pruned to eliminate duplicates Z: 25 15.910 1.953 0.298 0.501 0.917 0.583 CB 1.397 24 residues pruned to eliminate duplicates Z: 22 27.124 1.995 0.757 0.903 0.905 0.571 CB 1.330 22 residues pruned to eliminate duplicates Z: 15 18.888 1.983 0.540 0.896 0.929 0.714 CA 1.275 13 residues pruned to eliminate duplicates Z: 13 14.990 1.821 0.619 0.934 0.917 0.667 CB 1.117 13 residues pruned to eliminate duplicates Z: 27 31.714 1.910 0.558 0.932 1.000 0.885 CA 1.459 27 residues pruned to eliminate duplicates Z: 26 22.801 1.897 0.353 0.908 0.960 0.920 CA 1.315 26 residues pruned to eliminate duplicates Z: 30 40.269 2.012 0.876 0.894 0.966 0.621 CB 1.472 30 residues pruned to eliminate duplicates Z: 27 35.648 1.899 0.753 0.940 1.000 0.654 CB 1.458 27 residues pruned to eliminate duplicates Z: 23 28.579 1.905 0.635 0.934 1.000 0.727 CB 1.364 23 residues pruned to eliminate duplicates Z: 27 31.873 2.034 0.599 0.882 0.962 0.731 CA 1.446 27 residues pruned to eliminate duplicates Z: 28 29.156 1.973 0.681 0.869 1.000 0.630 CB 1.235 28 residues pruned to eliminate duplicates Z: 29 22.880 1.934 0.348 0.904 1.000 0.821 CA 1.182 29 residues pruned to eliminate duplicates Z: 11 15.183 2.063 0.283 0.883 1.000 0.900 CA 1.312 11 residues pruned to eliminate duplicates Z: 15 14.114 1.846 0.433 0.675 0.857 0.357 CB 1.416 15 residues pruned to eliminate duplicates Z: 19 34.517 2.069 0.862 0.921 1.000 0.778 CA 1.485 19 residues pruned to eliminate duplicates Z: 22 28.789 1.921 0.621 0.945 1.000 0.714 CB 1.396 22 residues pruned to eliminate duplicates Z: 30 24.081 1.910 0.540 0.873 0.966 0.552 CB 1.147 30 residues pruned to eliminate duplicates Z: 32 24.025 1.889 0.556 0.876 0.935 0.677 CB 1.140 31 residues pruned to eliminate duplicates Z: 18 22.719 2.018 0.657 0.904 0.882 0.765 CB 1.330 18 residues pruned to eliminate duplicates Z: 29 37.284 2.094 0.582 0.939 1.000 0.893 CA 1.478 29 residues pruned to eliminate duplicates Z: 30 37.097 2.033 0.806 0.859 0.966 0.621 CB 1.430 30 residues pruned to eliminate duplicates Z: 26 24.240 1.924 0.480 0.909 0.960 0.840 CA 1.258 26 residues pruned to eliminate duplicates Z: 24 32.948 1.961 0.629 0.946 1.000 0.783 CA 1.487 24 residues pruned to eliminate duplicates Z: 16 18.590 1.978 0.443 0.816 0.933 0.733 CB 1.369 16 residues pruned to eliminate duplicates Z: 17 19.456 1.811 0.705 0.873 0.938 0.688 CA 1.224 15 residues pruned to eliminate duplicates Z: 45 36.779 2.068 0.619 0.699 0.909 0.591 CA 1.520 45 residues pruned to eliminate duplicates Z: 29 36.015 2.086 0.559 0.929 1.000 0.786 CA 1.464 29 residues pruned to eliminate duplicates Z: 29 47.861 2.074 1.023 0.927 1.000 0.536 CA 1.511 29 residues pruned to eliminate duplicates Z: 30 25.828 1.977 0.439 0.893 1.000 0.690 CB 1.210 30 residues pruned to eliminate duplicates Z: 30 42.386 2.018 0.780 0.915 1.000 0.655 CA 1.548 30 residues pruned to eliminate duplicates Z: 25 35.309 2.051 0.778 0.934 0.958 0.708 CB 1.438 25 residues pruned to eliminate duplicates Z: 27 27.370 1.956 0.405 0.881 1.000 0.885 CB 1.414 27 residues pruned to eliminate duplicates Z: 26 37.369 2.074 0.882 0.917 0.960 0.600 CB 1.408 25 residues pruned to eliminate duplicates Z: 28 33.401 1.959 0.795 0.894 0.963 0.481 CB 1.362 28 residues pruned to eliminate duplicates Z: 26 29.138 1.963 0.549 0.964 1.000 0.880 CA 1.309 26 residues pruned to eliminate duplicates Z: 20 23.570 2.004 0.860 0.904 0.842 0.526 CB 1.227 19 residues pruned to eliminate duplicates Z: 23 35.106 2.087 0.744 0.925 1.000 0.909 CA 1.443 23 residues pruned to eliminate duplicates Z: 28 28.396 1.977 0.400 0.938 1.000 0.963 CA 1.374 27 residues pruned to eliminate duplicates Z: 30 33.412 2.036 0.613 0.854 0.931 0.828 CB 1.498 30 residues pruned to eliminate duplicates Z: 11 12.847 1.959 0.308 0.747 0.900 0.500 CA 1.414 11 residues pruned to eliminate duplicates Z: 25 39.572 2.083 0.874 0.938 1.000 0.417 CB 1.439 28 residues pruned to eliminate duplicates Z: 10 17.896 1.902 0.442 0.884 1.000 1.000 CB 1.571 10 residues pruned to eliminate duplicates Z: 20 16.770 1.810 0.582 0.884 0.947 0.789 CB 1.025 20 residues pruned to eliminate duplicates Z: 24 43.959 2.080 1.110 0.924 1.000 0.522 CA 1.467 24 residues pruned to eliminate duplicates Z: 27 36.878 2.038 0.811 0.930 0.923 0.346 CB 1.484 25 residues pruned to eliminate duplicates Z: 29 42.807 2.057 0.937 0.912 0.964 0.500 CA 1.492 29 residues pruned to eliminate duplicates Z: 7 4.260 1.839 0.198 0.387 0.833 0.500 CB 1.068 Z: 26 32.347 2.066 0.535 0.933 0.960 0.880 CA 1.483 26 residues pruned to eliminate duplicates Z: 39 36.279 1.975 0.570 0.848 0.921 0.737 CA 1.528 40 residues pruned to eliminate duplicates Z: 18 26.112 1.710 1.007 0.918 1.000 0.588 CB 1.301 18 residues pruned to eliminate duplicates Z: 25 38.929 2.039 0.874 0.951 0.958 0.625 CB 1.495 25 residues pruned to eliminate duplicates Z: 23 34.790 2.023 0.858 0.926 1.000 0.409 CA 1.384 23 residues pruned to eliminate duplicates Z: 29 46.523 2.075 0.957 0.927 0.964 0.571 CA 1.573 29 residues pruned to eliminate duplicates Z: 30 21.518 1.981 0.293 0.872 0.931 0.655 CB 1.221 30 residues pruned to eliminate duplicates Z: 30 22.388 1.947 0.400 0.892 0.931 0.724 CB 1.177 30 residues pruned to eliminate duplicates Z: 25 30.938 2.003 0.645 0.938 1.000 0.875 CA 1.332 25 residues pruned to eliminate duplicates Z: 31 31.270 1.981 0.633 0.845 0.933 0.867 CA 1.406 31 residues pruned to eliminate duplicates Z: 11 10.317 2.045 -0.051 0.874 0.900 0.700 CA 1.360 11 residues pruned to eliminate duplicates Z: 10 15.483 1.964 0.688 0.855 0.889 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 21 39.336 2.135 1.115 0.939 0.950 0.650 CB 1.425 21 residues pruned to eliminate duplicates Z: 27 30.208 1.909 0.661 0.913 0.923 0.654 CB 1.433 27 residues pruned to eliminate duplicates Z: 29 40.790 2.032 0.824 0.935 1.000 0.786 CA 1.449 29 residues pruned to eliminate duplicates Z: 19 17.127 1.837 0.636 0.875 0.889 0.778 CB 1.099 19 residues pruned to eliminate duplicates Z: 27 42.703 2.102 0.870 0.939 0.962 0.577 CA 1.539 27 residues pruned to eliminate duplicates Z: 6 8.666 2.061 0.187 0.874 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 18 17.426 1.987 0.312 0.931 0.882 0.706 CA 1.285 18 residues pruned to eliminate duplicates Z: 29 40.661 2.091 0.732 0.932 1.000 0.714 CA 1.482 29 residues pruned to eliminate duplicates Z: 11 16.501 1.990 0.299 0.764 1.000 0.600 CA 1.598 11 residues pruned to eliminate duplicates Z: 35 23.151 1.758 0.377 0.844 0.971 0.588 CB 1.257 24 residues pruned to eliminate duplicates Z: 22 29.305 1.946 0.876 0.915 0.952 0.381 CB 1.300 22 residues pruned to eliminate duplicates Z: 29 37.635 2.024 0.700 0.910 0.964 0.500 CB 1.520 27 residues pruned to eliminate duplicates Z: 26 32.201 1.943 0.628 0.926 1.000 0.920 CB 1.428 26 residues pruned to eliminate duplicates Z: 21 27.677 1.903 0.837 0.913 0.950 0.450 CA 1.319 21 residues pruned to eliminate duplicates Z: 11 13.585 2.036 0.541 0.815 0.800 0.400 CA 1.302 11 residues pruned to eliminate duplicates Z: 28 28.061 1.865 0.521 0.902 0.963 0.741 CA 1.410 28 residues pruned to eliminate duplicates Z: 30 27.056 1.881 0.775 0.897 0.966 0.448 CB 1.115 30 residues pruned to eliminate duplicates Z: 18 19.824 1.844 0.657 0.895 1.000 0.706 CB 1.128 17 residues pruned to eliminate duplicates Z: 28 32.404 1.889 0.660 0.876 0.963 0.704 CB 1.501 27 residues pruned to eliminate duplicates Z: 22 19.665 1.876 0.350 0.836 0.952 0.857 CA 1.331 22 residues pruned to eliminate duplicates Z: 23 30.251 2.008 0.709 0.922 1.000 0.773 CA 1.322 23 residues pruned to eliminate duplicates Z: 17 21.654 1.782 0.775 0.868 0.938 0.562 CB 1.334 17 residues pruned to eliminate duplicates Z: 25 28.390 1.976 0.373 0.949 1.000 1.000 CA 1.474 25 residues pruned to eliminate duplicates Z: 29 43.059 2.044 0.912 0.920 0.964 0.571 CA 1.520 29 residues pruned to eliminate duplicates Z: 8 8.804 1.637 0.653 0.713 1.000 0.714 CA 1.014 Z: 23 37.875 1.952 0.862 0.952 1.000 0.591 CB 1.530 24 residues pruned to eliminate duplicates Z: 25 30.770 2.072 0.526 0.939 0.958 0.625 CB 1.440 25 residues pruned to eliminate duplicates Z: 26 21.655 2.004 0.231 0.901 1.000 0.760 CA 1.254 26 residues pruned to eliminate duplicates Z: 30 31.501 1.989 0.646 0.850 0.931 0.621 CB 1.421 30 residues pruned to eliminate duplicates Z: 28 27.126 2.004 0.566 0.910 0.963 0.593 CB 1.226 28 residues pruned to eliminate duplicates Z: 31 21.094 1.982 0.291 0.599 0.933 0.700 CA 1.467 29 residues pruned to eliminate duplicates Z: 27 28.566 2.040 0.402 0.924 1.000 0.846 CA 1.376 27 residues pruned to eliminate duplicates Z: 26 31.479 1.904 0.775 0.922 0.920 0.560 CB 1.424 26 residues pruned to eliminate duplicates Z: 21 33.709 2.151 0.677 0.927 1.000 0.900 CB 1.464 21 residues pruned to eliminate duplicates Z: 14 17.133 1.781 0.849 0.904 1.000 0.538 CB 1.027 14 residues pruned to eliminate duplicates Z: 10 17.959 2.160 0.402 0.854 1.000 0.444 CB 1.460 10 residues pruned to eliminate duplicates Z: 34 28.026 2.017 0.265 0.852 0.939 0.727 CB 1.506 34 residues pruned to eliminate duplicates Z: 27 16.635 1.925 0.536 0.468 0.923 0.346 CB 1.235 20 residues pruned to eliminate duplicates Z: 28 30.782 1.870 0.603 0.904 0.963 0.741 CB 1.461 28 residues pruned to eliminate duplicates Z: 13 9.277 1.757 0.686 0.790 0.750 0.750 CB 0.935 14 residues pruned to eliminate duplicates Z: 29 38.382 2.071 0.644 0.934 1.000 0.893 CA 1.486 29 residues pruned to eliminate duplicates Z: 26 39.825 1.989 0.886 0.947 0.960 0.520 CB 1.528 26 residues pruned to eliminate duplicates Z: 20 18.209 1.936 0.209 0.922 1.000 0.789 CA 1.255 20 residues pruned to eliminate duplicates Z: 23 24.460 1.893 0.349 0.938 1.000 0.727 CB 1.421 23 residues pruned to eliminate duplicates Z: 29 40.226 2.048 0.743 0.927 1.000 0.643 CA 1.492 29 residues pruned to eliminate duplicates Z: 20 18.081 1.965 0.533 0.894 0.789 0.579 CB 1.252 20 residues pruned to eliminate duplicates Z: 27 26.603 1.895 0.694 0.947 0.885 0.500 CA 1.270 27 residues pruned to eliminate duplicates Z: 30 34.500 2.026 0.538 0.935 1.000 0.931 CA 1.432 30 residues pruned to eliminate duplicates Z: 20 19.205 1.818 0.648 0.884 0.947 0.842 CB 1.121 19 residues pruned to eliminate duplicates Z: 32 26.515 1.857 0.610 0.876 1.000 0.677 CB 1.158 32 residues pruned to eliminate duplicates Z: 11 13.926 1.855 0.833 0.845 1.000 0.600 CB 0.963 11 residues pruned to eliminate duplicates Z: 19 19.956 1.793 0.650 0.891 1.000 0.722 CA 1.143 19 residues pruned to eliminate duplicates Z: 22 29.813 1.932 0.846 0.945 0.905 0.429 CB 1.396 22 residues pruned to eliminate duplicates Z: 29 47.679 2.087 0.968 0.926 1.000 0.286 CA 1.539 29 residues pruned to eliminate duplicates Z: 22 34.114 1.963 0.809 0.947 1.000 0.667 CB 1.449 22 residues pruned to eliminate duplicates Z: 27 29.517 1.959 0.577 0.936 1.000 0.885 CA 1.304 27 residues pruned to eliminate duplicates Z: 15 14.897 1.935 0.487 0.896 0.929 0.786 CB 1.067 15 residues pruned to eliminate duplicates Z: 25 30.189 2.082 0.479 0.943 1.000 0.833 CA 1.386 25 residues pruned to eliminate duplicates Z: 30 37.008 2.042 0.852 0.847 0.897 0.517 CA 1.504 28 residues pruned to eliminate duplicates Z: 27 37.937 1.975 0.901 0.915 1.000 0.538 CB 1.400 27 residues pruned to eliminate duplicates Z: 9 13.543 1.934 0.650 0.883 0.875 0.875 CB 1.240 9 residues pruned to eliminate duplicates Z: 27 24.668 1.872 0.314 0.899 1.000 0.846 CA 1.406 27 residues pruned to eliminate duplicates Z: 14 20.201 1.991 0.388 0.927 1.000 0.846 CB 1.421 20 residues pruned to eliminate duplicates Z: 17 15.736 1.897 0.306 0.854 1.000 0.875 CB 1.172 17 residues pruned to eliminate duplicates Z: 21 22.440 1.983 0.534 0.911 0.950 0.900 CB 1.231 21 residues pruned to eliminate duplicates Z: 26 32.361 1.872 0.699 0.924 1.000 0.760 CB 1.429 26 residues pruned to eliminate duplicates Z: 21 35.482 2.142 0.834 0.933 0.950 0.900 CB 1.484 21 residues pruned to eliminate duplicates Z: 27 32.237 1.938 0.522 0.933 1.000 0.846 CA 1.496 27 residues pruned to eliminate duplicates Z: 20 27.268 1.956 0.812 0.922 0.947 0.632 CB 1.311 22 residues pruned to eliminate duplicates Z: 29 26.819 2.017 0.590 0.889 0.929 0.536 CB 1.225 29 residues pruned to eliminate duplicates Z: 20 25.523 1.911 0.860 0.922 0.895 0.368 CB 1.295 20 residues pruned to eliminate duplicates Z: 30 28.716 2.019 0.570 0.848 0.931 0.759 CA 1.341 30 residues pruned to eliminate duplicates Z: 9 11.193 1.436 0.511 0.873 1.000 1.000 C 1.328 9 residues pruned to eliminate duplicates Z: 11 13.455 1.784 0.485 0.851 1.000 0.700 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 7.725 1.576 0.219 0.878 1.000 1.000 CA 1.304 6 residues pruned to eliminate duplicates Z: 28 23.169 1.882 0.616 0.882 0.926 0.630 CB 1.145 29 residues pruned to eliminate duplicates Z: 14 16.839 1.846 0.534 0.889 0.846 0.769 CB 1.403 14 residues pruned to eliminate duplicates Z: 20 21.416 1.839 0.768 0.903 0.947 0.684 CB 1.136 20 residues pruned to eliminate duplicates Z: 31 23.368 1.850 0.434 0.911 0.967 0.767 CB 1.179 31 residues pruned to eliminate duplicates Z: 29 26.286 1.987 0.488 0.866 0.964 0.857 CA 1.276 29 residues pruned to eliminate duplicates Z: 10 15.165 1.875 0.689 0.832 0.889 0.111 CB 1.348 10 residues pruned to eliminate duplicates Z: 29 41.816 2.071 0.759 0.933 0.964 0.500 CB 1.570 29 residues pruned to eliminate duplicates Z: 29 27.350 1.991 0.700 0.913 0.893 0.500 CB 1.211 29 residues pruned to eliminate duplicates Z: 17 18.878 1.861 0.566 0.886 1.000 0.688 CB 1.168 17 residues pruned to eliminate duplicates Z: 21 29.062 2.005 0.556 0.920 0.950 0.850 CB 1.545 21 residues pruned to eliminate duplicates Z: 12 15.026 1.997 0.521 0.818 0.909 0.455 CA 1.244 12 residues pruned to eliminate duplicates Z: 25 39.366 1.994 0.870 0.933 1.000 0.792 CA 1.504 25 residues pruned to eliminate duplicates Z: 18 27.125 2.006 0.682 0.923 0.941 0.882 CA 1.455 18 residues pruned to eliminate duplicates Z: 34 42.286 2.159 0.914 0.788 0.970 0.485 CA 1.426 34 residues pruned to eliminate duplicates Z: 19 20.279 1.841 0.855 0.573 0.944 0.611 CB 1.381 19 residues pruned to eliminate duplicates Z: 23 42.345 2.037 1.110 0.926 1.000 0.773 CB 1.472 23 residues pruned to eliminate duplicates Z: 30 24.429 1.941 0.442 0.911 0.966 0.655 CB 1.190 30 residues pruned to eliminate duplicates Z: 26 22.287 1.902 0.552 0.893 0.800 0.360 CB 1.355 26 residues pruned to eliminate duplicates Z: 15 4.970 1.306 0.305 0.397 0.857 0.571 CB 1.014 15 residues pruned to eliminate duplicates Z: 29 19.214 1.917 0.097 0.913 0.964 0.821 CB 1.268 29 residues pruned to eliminate duplicates Z: 26 33.154 2.054 0.653 0.930 0.960 0.800 CB 1.422 26 residues pruned to eliminate duplicates Z: 28 33.584 2.036 0.721 0.882 1.000 0.926 CA 1.336 28 residues pruned to eliminate duplicates Z: 12 14.806 2.079 0.114 0.782 0.909 0.818 CB 1.654 12 residues pruned to eliminate duplicates Z: 22 39.667 2.117 1.185 0.936 0.952 0.619 CB 1.369 22 residues pruned to eliminate duplicates Z: 27 24.562 1.959 0.476 0.918 0.962 0.692 CB 1.222 27 residues pruned to eliminate duplicates Z: 27 15.770 1.871 0.409 0.543 0.885 0.500 CB 1.272 27 residues pruned to eliminate duplicates Z: 30 30.028 1.995 0.712 0.832 0.862 0.517 CA 1.422 30 residues pruned to eliminate duplicates Z: 11 14.761 2.096 0.456 0.822 0.900 0.500 CA 1.285 11 residues pruned to eliminate duplicates Z: 20 17.263 1.813 0.699 0.912 0.842 0.579 CB 1.081 20 residues pruned to eliminate duplicates Z: 11 10.152 1.804 -0.004 0.935 1.000 1.000 CB 1.245 11 residues pruned to eliminate duplicates Z: 20 23.466 1.831 0.935 0.914 0.947 0.632 CB 1.135 20 residues pruned to eliminate duplicates Z: 28 24.576 1.974 0.439 0.881 0.963 0.778 CB 1.252 28 residues pruned to eliminate duplicates Z: 61 46.776 2.004 0.748 0.864 0.950 0.550 CB 1.330 63 residues pruned to eliminate duplicates Z: 26 18.073 1.922 0.157 0.907 0.960 0.840 CA 1.204 26 residues pruned to eliminate duplicates Z: 28 22.953 1.962 0.354 0.904 0.963 0.630 CB 1.230 28 residues pruned to eliminate duplicates Z: 18 14.823 1.789 0.384 0.915 0.941 0.882 CB 1.090 18 residues pruned to eliminate duplicates Z: 6 5.918 1.505 0.467 0.515 1.000 0.600 C 1.181 6 residues pruned to eliminate duplicates Z: 30 30.092 1.907 0.767 0.853 0.897 0.552 CB 1.367 30 residues pruned to eliminate duplicates Z: 26 19.599 2.029 0.394 0.591 0.920 0.760 CA 1.381 26 residues pruned to eliminate duplicates Z: 31 37.047 1.969 0.778 0.879 0.933 0.700 CB 1.500 31 residues pruned to eliminate duplicates Z: 29 31.762 1.966 0.792 0.875 0.929 0.500 CA 1.335 29 residues pruned to eliminate duplicates Z: 27 32.786 1.889 0.612 0.925 1.000 0.846 CB 1.482 27 residues pruned to eliminate duplicates Z: 20 17.739 1.788 0.545 0.901 0.947 0.842 CB 1.110 20 residues pruned to eliminate duplicates Z: 6 2.894 1.588 0.380 0.308 0.600 0.400 CB 1.217 Z: 25 47.257 2.073 1.027 0.956 1.000 0.500 CB 1.577 25 residues pruned to eliminate duplicates Z: 17 20.445 1.896 0.539 0.870 1.000 0.500 CA 1.278 17 residues pruned to eliminate duplicates Z: 28 30.743 2.008 0.469 0.914 1.000 0.963 CA 1.419 28 residues pruned to eliminate duplicates Z: 7 5.584 1.764 0.438 0.275 0.833 0.333 N 1.392 7 residues pruned to eliminate duplicates Z: 26 27.909 1.983 0.772 0.904 0.920 0.480 CB 1.229 26 residues pruned to eliminate duplicates Z: 26 31.761 2.129 0.454 0.745 1.000 0.720 CB 1.648 30 residues pruned to eliminate duplicates Z: 20 20.684 1.832 0.752 0.904 0.947 0.684 CB 1.111 20 residues pruned to eliminate duplicates Z: 27 35.617 1.942 0.645 0.936 1.000 0.885 CA 1.522 27 residues pruned to eliminate duplicates Z: 20 22.836 1.941 0.441 0.928 1.000 0.789 CB 1.312 20 residues pruned to eliminate duplicates Z: 17 19.661 1.882 0.727 0.850 1.000 0.750 CB 1.121 18 residues pruned to eliminate duplicates Z: 25 40.787 2.054 0.935 0.944 0.958 0.542 CB 1.513 25 residues pruned to eliminate duplicates Z: 7 2.360 1.460 -0.021 0.471 0.667 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 18 17.992 1.929 0.575 0.842 0.882 0.882 CA 1.212 18 residues pruned to eliminate duplicates Z: 65 45.143 1.975 0.744 0.817 0.938 0.625 CB 1.327 64 residues pruned to eliminate duplicates Z: 14 15.807 1.757 0.744 0.901 1.000 0.615 CB 1.022 14 residues pruned to eliminate duplicates Z: 9 9.386 1.730 0.199 0.808 1.000 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 24 29.970 2.017 0.557 0.924 1.000 0.652 CA 1.397 24 residues pruned to eliminate duplicates Z: 34 20.924 2.000 0.297 0.551 0.939 0.455 CB 1.423 34 residues pruned to eliminate duplicates Z: 26 35.483 2.024 0.783 0.932 0.960 0.560 CB 1.430 26 residues pruned to eliminate duplicates Z: 15 16.440 1.974 0.253 0.933 1.000 0.929 CA 1.240 15 residues pruned to eliminate duplicates Z: 61 48.283 2.008 0.735 0.869 0.950 0.617 CB 1.376 61 residues pruned to eliminate duplicates Z: 20 12.102 1.690 0.349 0.860 1.000 0.789 CB 0.895 20 residues pruned to eliminate duplicates Z: 18 25.382 2.014 0.511 0.843 1.000 0.765 CB 1.506 18 residues pruned to eliminate duplicates Z: 15 15.998 1.839 0.524 0.760 0.857 0.714 CA 1.413 15 residues pruned to eliminate duplicates Z: 6 2.190 1.252 0.916 0.445 0.800 0.400 CA 0.540 Z: 27 17.486 1.717 0.393 0.783 0.923 0.808 CB 1.211 26 residues pruned to eliminate duplicates Z: 7 4.572 1.556 0.448 0.405 0.833 0.500 C 1.099 Z: 18 19.148 1.933 0.438 0.899 0.941 0.765 CA 1.268 18 residues pruned to eliminate duplicates Z: 14 20.755 1.961 0.599 0.930 1.000 0.846 CB 1.284 14 residues pruned to eliminate duplicates Z: 11 9.154 1.790 0.529 0.543 0.800 0.300 CB 1.268 11 residues pruned to eliminate duplicates Z: 40 24.713 1.728 0.676 0.737 0.949 0.436 CB 1.163 40 residues pruned to eliminate duplicates Z: 27 20.996 1.842 0.130 0.901 1.000 0.962 CA 1.412 27 residues pruned to eliminate duplicates Z: 25 28.876 1.970 0.727 0.903 0.917 0.583 CA 1.347 25 residues pruned to eliminate duplicates Z: 11 11.230 1.811 0.419 0.765 0.900 0.600 CB 1.213 11 residues pruned to eliminate duplicates 7 1.513 1.378 0.642 0.421 0.500 0.500 N 0.593 ? Z: 6 4.840 1.606 0.163 0.823 1.000 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 16 16.449 1.895 0.408 0.837 0.933 0.800 CA 1.276 16 residues pruned to eliminate duplicates Z: 25 25.422 1.972 0.425 0.860 0.958 0.708 CA 1.417 25 residues pruned to eliminate duplicates Z: 23 34.168 2.032 0.857 0.919 0.955 0.455 CA 1.425 23 residues pruned to eliminate duplicates Z: 13 9.441 1.666 0.757 0.639 0.917 0.583 CB 0.892 13 residues pruned to eliminate duplicates Z: 23 16.667 2.057 0.211 0.549 0.955 0.409 CB 1.426 23 residues pruned to eliminate duplicates Z: 8 2.055 1.293 -0.324 0.483 0.857 0.429 CA 1.055 8 residues pruned to eliminate duplicates Z: 18 11.332 1.715 0.606 0.375 0.941 0.529 CA 1.211 18 residues pruned to eliminate duplicates Z: 28 32.779 1.987 0.895 0.880 0.889 0.222 CB 1.366 28 residues pruned to eliminate duplicates Z: 20 18.127 1.824 0.888 0.851 0.895 0.368 CB 0.999 20 residues pruned to eliminate duplicates Z: 9 2.839 1.519 0.137 0.187 0.875 0.625 CB 0.966 9 residues pruned to eliminate duplicates Z: 22 38.295 2.120 0.878 0.920 1.000 0.857 CB 1.478 22 residues pruned to eliminate duplicates Z: 39 25.613 1.948 0.592 0.646 0.868 0.632 CB 1.346 39 residues pruned to eliminate duplicates Z: 10 16.143 1.843 0.934 0.904 0.889 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 3.356 1.383 0.456 0.495 0.800 0.400 N 0.936 6 residues pruned to eliminate duplicates Z: 15 16.564 1.990 0.282 0.896 1.000 0.929 CB 1.243 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 22.376 1.882 0.675 0.762 0.929 0.643 CB 1.145 28 residues pruned to eliminate duplicates Z: 17 17.556 1.890 0.446 0.881 1.000 0.812 CB 1.163 17 residues pruned to eliminate duplicates Z: 31 26.160 1.893 0.646 0.795 0.967 0.733 CB 1.224 31 residues pruned to eliminate duplicates Z: 28 25.608 1.905 0.745 0.763 0.889 0.704 CB 1.321 29 residues pruned to eliminate duplicates Z: 16 21.770 1.978 0.654 0.866 1.000 0.600 CB 1.257 16 residues pruned to eliminate duplicates Z: 27 23.280 1.884 0.786 0.792 0.846 0.654 CB 1.241 27 residues pruned to eliminate duplicates Z: 35 24.210 1.813 0.677 0.761 0.941 0.706 CB 1.150 35 residues pruned to eliminate duplicates Z: 26 28.542 1.941 0.783 0.820 1.000 0.680 CB 1.249 26 residues pruned to eliminate duplicates Z: 33 23.045 1.840 0.674 0.708 0.938 0.625 CB 1.168 34 residues pruned to eliminate duplicates Z: 16 23.128 2.002 0.725 0.909 1.000 0.733 CB 1.228 15 residues pruned to eliminate duplicates Z: 16 21.480 1.940 0.694 0.892 1.000 0.800 CB 1.213 16 residues pruned to eliminate duplicates Z: 29 24.726 1.895 0.732 0.770 0.964 0.714 CB 1.162 30 residues pruned to eliminate duplicates Z: 16 23.112 1.946 0.751 0.887 1.000 0.667 CB 1.263 16 residues pruned to eliminate duplicates Z: 24 23.816 1.904 0.895 0.682 0.957 0.609 CB 1.217 24 residues pruned to eliminate duplicates Z: 29 28.127 1.892 0.868 0.754 0.929 0.571 CB 1.291 29 residues pruned to eliminate duplicates Z: 31 24.536 1.830 0.773 0.739 0.967 0.767 CB 1.153 31 residues pruned to eliminate duplicates Z: 12 17.199 1.736 1.058 0.772 1.000 0.818 CB 1.142 12 residues pruned to eliminate duplicates Z: 26 28.421 1.892 0.844 0.787 1.000 0.680 CB 1.266 26 residues pruned to eliminate duplicates Z: 10 12.710 1.870 0.765 0.744 0.778 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 21 12.413 1.717 0.541 0.715 0.750 0.650 CB 1.151 21 residues pruned to eliminate duplicates Z: 15 14.940 1.813 0.858 0.685 0.857 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 19 10.314 1.683 0.646 0.621 0.833 0.556 CB 0.939 19 residues pruned to eliminate duplicates Z: 16 13.387 1.778 0.612 0.680 0.867 0.600 CB 1.179 16 residues pruned to eliminate duplicates Z: 11 15.332 1.855 0.954 0.741 0.900 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 14 14.237 1.864 0.756 0.716 0.846 0.692 CB 1.171 14 residues pruned to eliminate duplicates Z: 12 10.044 1.666 0.555 0.557 0.909 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 21 22.378 1.798 0.927 0.888 0.950 0.700 CB 1.096 21 residues pruned to eliminate duplicates Z: 22 19.918 1.770 0.776 0.855 0.952 0.619 CB 1.071 22 residues pruned to eliminate duplicates Z: 22 19.825 1.777 0.766 0.844 0.952 0.571 CB 1.077 22 residues pruned to eliminate duplicates Z: 17 14.083 1.648 0.809 0.824 0.938 0.875 CB 0.951 17 residues pruned to eliminate duplicates Z: 20 20.696 1.838 0.729 0.887 0.947 0.684 CB 1.138 20 residues pruned to eliminate duplicates Z: 24 19.905 1.730 0.753 0.815 0.957 0.609 CB 1.088 24 residues pruned to eliminate duplicates Z: 15 20.447 1.819 0.817 0.945 1.000 1.000 CB 1.144 15 residues pruned to eliminate duplicates Z: 7 5.901 1.673 0.382 0.722 0.833 0.833 CB 1.024 7 residues pruned to eliminate duplicates Z: 22 20.626 1.804 0.791 0.866 0.905 0.619 CB 1.128 22 residues pruned to eliminate duplicates Z: 57 40.447 1.940 0.657 0.710 1.000 0.714 CA 1.390 57 residues pruned to eliminate duplicates Z: 61 41.707 1.973 0.631 0.758 0.950 0.717 CB 1.400 61 residues pruned to eliminate duplicates Z: 77 50.943 1.962 0.720 0.796 0.961 0.750 CB 1.390 82 residues pruned to eliminate duplicates Z: 9 9.395 1.587 0.339 0.874 1.000 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 27 18.147 1.724 0.483 0.705 0.962 0.731 CB 1.201 27 residues pruned to eliminate duplicates Z: 20 13.005 1.693 0.476 0.692 0.947 0.737 CB 1.058 20 residues pruned to eliminate duplicates Z: 67 47.627 1.932 0.631 0.832 1.000 0.788 CA 1.396 67 residues pruned to eliminate duplicates Z: 60 40.112 1.943 0.545 0.769 0.983 0.712 CA 1.394 60 residues pruned to eliminate duplicates Z: 62 39.749 1.956 0.639 0.740 0.951 0.639 CA 1.347 62 residues pruned to eliminate duplicates Z: 58 42.012 1.988 0.608 0.780 0.965 0.667 CA 1.408 58 residues pruned to eliminate duplicates Z: 65 48.320 1.970 0.726 0.807 0.969 0.688 CA 1.402 65 residues pruned to eliminate duplicates Z: 25 17.839 1.668 0.474 0.682 1.000 0.583 CB 1.253 25 residues pruned to eliminate duplicates Z: 69 46.848 1.932 0.679 0.780 0.971 0.676 CB 1.410 69 residues pruned to eliminate duplicates Z: 49 35.880 2.024 0.683 0.727 0.938 0.688 CA 1.321 49 residues pruned to eliminate duplicates Z: 58 45.754 1.994 0.689 0.807 0.982 0.614 CB 1.401 58 residues pruned to eliminate duplicates Z: 48 46.485 2.095 0.725 0.821 1.000 0.723 CA 1.420 48 residues pruned to eliminate duplicates Z: 76 46.196 1.917 0.654 0.793 0.920 0.627 CB 1.414 76 residues pruned to eliminate duplicates Z: 63 48.714 1.961 0.784 0.788 0.968 0.710 CA 1.419 63 residues pruned to eliminate duplicates Z: 68 44.935 1.925 0.576 0.813 0.985 0.761 CA 1.399 68 residues pruned to eliminate duplicates Z: 54 46.713 2.021 0.757 0.783 1.000 0.660 CA 1.409 54 residues pruned to eliminate duplicates Z: 64 46.760 1.981 0.620 0.837 0.968 0.714 CA 1.419 64 residues pruned to eliminate duplicates Z: 44 28.949 1.850 0.680 0.718 0.907 0.628 CB 1.286 44 residues pruned to eliminate duplicates Z: 52 47.495 2.058 0.730 0.805 1.000 0.588 CA 1.432 52 residues pruned to eliminate duplicates Z: 30 28.761 1.961 0.840 0.807 0.862 0.621 CB 1.314 30 residues pruned to eliminate duplicates Z: 58 45.200 1.993 0.801 0.797 0.930 0.544 CB 1.383 58 residues pruned to eliminate duplicates Z: 58 47.629 2.006 0.722 0.802 0.965 0.579 CA 1.454 58 residues pruned to eliminate duplicates Z: 51 49.673 2.053 0.925 0.815 0.940 0.560 CB 1.438 51 residues pruned to eliminate duplicates Z: 66 49.322 1.961 0.674 0.819 0.969 0.600 CB 1.458 66 residues pruned to eliminate duplicates Z: 40 31.735 1.849 0.746 0.781 0.949 0.590 CB 1.295 40 residues pruned to eliminate duplicates Z: 19 23.677 2.037 0.857 0.726 0.833 0.444 CA 1.444 19 residues pruned to eliminate duplicates Z: 56 53.544 2.029 0.813 0.875 1.000 0.764 CA 1.427 56 residues pruned to eliminate duplicates Z: 62 43.687 1.952 0.715 0.794 0.902 0.607 CB 1.432 62 residues pruned to eliminate duplicates Z: 58 49.498 1.992 0.815 0.790 0.965 0.509 CB 1.456 58 residues pruned to eliminate duplicates Z: 50 46.972 2.057 0.874 0.781 0.939 0.449 CA 1.447 50 residues pruned to eliminate duplicates Z: 66 49.099 1.964 0.840 0.823 0.938 0.554 CB 1.357 66 residues pruned to eliminate duplicates Z: 66 51.126 1.970 0.763 0.841 0.985 0.585 CB 1.383 66 residues pruned to eliminate duplicates Z: 38 46.404 2.136 0.970 0.830 0.946 0.486 CA 1.440 38 residues pruned to eliminate duplicates Z: 58 49.385 2.000 0.799 0.797 0.982 0.491 CB 1.426 58 residues pruned to eliminate duplicates Z: 67 47.891 1.945 0.720 0.815 0.970 0.591 CB 1.383 67 residues pruned to eliminate duplicates Z: 45 42.484 2.074 0.658 0.831 0.932 0.455 CA 1.502 45 residues pruned to eliminate duplicates Z: 59 47.003 1.989 0.809 0.789 0.983 0.569 CB 1.354 59 residues pruned to eliminate duplicates Z: 46 45.994 2.066 0.769 0.876 0.956 0.600 CA 1.426 46 residues pruned to eliminate duplicates Z: 36 45.593 2.147 0.854 0.859 0.943 0.486 CA 1.511 36 residues pruned to eliminate duplicates Z: 48 51.014 2.047 0.955 0.814 0.957 0.340 CB 1.478 48 residues pruned to eliminate duplicates Z: 45 48.427 2.096 0.844 0.880 0.932 0.523 CA 1.468 45 residues pruned to eliminate duplicates Z: 66 49.554 1.968 0.766 0.838 0.969 0.477 CB 1.363 66 residues pruned to eliminate duplicates Z: 58 47.272 1.987 0.843 0.799 0.947 0.368 CB 1.389 58 residues pruned to eliminate duplicates Z: 64 45.844 1.966 0.756 0.844 0.905 0.429 CB 1.375 64 residues pruned to eliminate duplicates Z: 67 50.710 1.964 0.745 0.822 0.985 0.515 CB 1.399 67 residues pruned to eliminate duplicates Z: 62 37.943 1.904 0.752 0.711 0.885 0.393 CB 1.358 62 residues pruned to eliminate duplicates Z: 58 48.821 1.981 0.833 0.833 0.965 0.474 CB 1.384 58 residues pruned to eliminate duplicates Z: 47 49.645 2.060 0.836 0.868 0.957 0.435 CA 1.479 47 residues pruned to eliminate duplicates Z: 47 51.861 2.065 0.841 0.860 0.978 0.500 CA 1.511 47 residues pruned to eliminate duplicates Z: 47 50.162 2.062 0.794 0.854 0.978 0.435 CA 1.509 47 residues pruned to eliminate duplicates Z: 65 47.886 1.969 0.767 0.830 0.922 0.438 CB 1.403 65 residues pruned to eliminate duplicates Z: 66 51.362 1.954 0.879 0.838 0.938 0.369 CB 1.382 66 residues pruned to eliminate duplicates Z: 17 20.308 1.833 0.729 0.868 0.875 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 67 49.868 1.953 0.837 0.834 0.985 0.394 CB 1.302 67 residues pruned to eliminate duplicates Z: 54 52.867 2.041 0.900 0.897 0.962 0.340 CB 1.393 54 residues pruned to eliminate duplicates Z: 45 52.737 2.082 0.973 0.880 0.932 0.341 CB 1.505 45 residues pruned to eliminate duplicates Z: 55 52.448 2.034 0.928 0.865 0.944 0.333 CB 1.411 55 residues pruned to eliminate duplicates Z: 27 43.633 2.007 1.108 0.945 0.962 0.615 CB 1.456 25 residues pruned to eliminate duplicates Z: 27 41.374 1.981 1.058 0.944 0.962 0.538 CB 1.433 27 residues pruned to eliminate duplicates Z: 69 52.145 1.937 0.847 0.812 1.000 0.456 CB 1.347 69 residues pruned to eliminate duplicates Z: 27 39.226 2.003 0.992 0.927 0.962 0.462 CB 1.405 27 residues pruned to eliminate duplicates Z: 6 4.078 1.332 0.469 0.402 1.000 0.600 CA 1.033 Z: 11 6.125 1.829 0.422 0.131 0.800 0.300 CB 1.475 13 residues pruned to eliminate duplicates Z: 16 14.869 1.826 0.448 0.634 0.867 0.733 CB 1.478 16 residues pruned to eliminate duplicates Z: 29 30.226 2.101 0.553 0.668 0.964 0.607 CA 1.556 30 residues pruned to eliminate duplicates Z: 9 15.038 2.056 0.115 0.883 1.000 1.000 CA 1.677 9 residues pruned to eliminate duplicates Z: 36 26.861 2.052 0.431 0.592 0.971 0.714 CB 1.459 36 residues pruned to eliminate duplicates Z: 29 29.324 2.128 0.429 0.654 1.000 0.786 CA 1.579 29 residues pruned to eliminate duplicates Z: 29 27.728 2.095 0.442 0.664 1.000 0.643 CB 1.490 29 residues pruned to eliminate duplicates Z: 30 28.103 2.110 0.467 0.650 0.931 0.724 CB 1.575 30 residues pruned to eliminate duplicates Z: 11 15.358 1.899 0.272 0.903 1.000 0.800 CB 1.433 11 residues pruned to eliminate duplicates Z: 29 27.056 2.141 0.395 0.653 0.929 0.714 CB 1.598 29 residues pruned to eliminate duplicates Z: 29 30.273 2.096 0.558 0.655 1.000 0.536 CB 1.517 29 residues pruned to eliminate duplicates Z: 40 34.148 2.019 0.428 0.852 0.949 0.590 CB 1.479 40 residues pruned to eliminate duplicates Z: 29 30.165 2.137 0.471 0.625 1.000 0.714 CB 1.612 29 residues pruned to eliminate duplicates Z: 29 29.438 2.137 0.469 0.620 1.000 0.750 CB 1.581 29 residues pruned to eliminate duplicates Z: 32 26.795 2.018 0.490 0.623 0.968 0.548 CB 1.473 32 residues pruned to eliminate duplicates Z: 30 26.343 2.113 0.507 0.625 0.897 0.552 CB 1.524 30 residues pruned to eliminate duplicates Z: 29 25.856 2.108 0.429 0.632 0.964 0.536 CB 1.485 29 residues pruned to eliminate duplicates Z: 29 28.731 2.121 0.559 0.624 0.964 0.500 CB 1.515 29 residues pruned to eliminate duplicates Z: 28 32.588 2.168 0.584 0.664 1.000 0.630 CB 1.569 28 residues pruned to eliminate duplicates Z: 30 26.775 2.081 0.452 0.640 0.966 0.552 CB 1.495 30 residues pruned to eliminate duplicates Z: 30 31.056 2.099 0.666 0.645 1.000 0.379 CB 1.440 30 residues pruned to eliminate duplicates Z: 33 32.206 2.070 0.680 0.663 0.969 0.438 CB 1.453 33 residues pruned to eliminate duplicates Z: 40 28.922 2.007 0.571 0.657 0.923 0.462 CB 1.376 40 residues pruned to eliminate duplicates Z: 33 29.855 2.040 0.638 0.667 0.906 0.500 CB 1.493 33 residues pruned to eliminate duplicates Z: 72 42.262 2.007 0.625 0.699 0.887 0.577 CB 1.445 72 residues pruned to eliminate duplicates Z: 41 36.281 2.053 0.589 0.751 0.975 0.525 CB 1.442 41 residues pruned to eliminate duplicates Z: 41 36.142 2.069 0.685 0.752 0.950 0.500 CB 1.379 41 residues pruned to eliminate duplicates Z: 32 46.391 2.110 0.859 0.857 1.000 0.677 CB 1.566 32 residues pruned to eliminate duplicates Z: 42 37.323 2.031 0.679 0.751 0.976 0.415 CB 1.400 42 residues pruned to eliminate duplicates Z: 29 39.961 2.034 0.986 0.850 0.929 0.321 CB 1.491 29 residues pruned to eliminate duplicates Z: 9 7.745 1.766 0.441 0.546 0.875 0.375 CA 1.176 9 residues pruned to eliminate duplicates Z: 9 9.520 1.872 0.981 0.597 0.750 0.375 CB 1.103 9 residues pruned to eliminate duplicates Z: 10 11.826 1.913 0.500 0.692 0.889 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 42 36.626 2.045 0.519 0.783 0.927 0.707 CA 1.548 42 residues pruned to eliminate duplicates Z: 40 46.035 2.091 0.681 0.846 1.000 0.641 CB 1.558 40 residues pruned to eliminate duplicates Z: 42 40.986 2.028 0.663 0.807 0.951 0.707 CA 1.526 42 residues pruned to eliminate duplicates Z: 21 15.561 1.772 0.731 0.451 0.850 0.500 CB 1.404 21 residues pruned to eliminate duplicates Z: 27 34.928 2.043 0.772 0.781 1.000 0.654 CB 1.477 27 residues pruned to eliminate duplicates Z: 96 53.410 2.051 0.575 0.707 0.958 0.558 CB 1.468 96 residues pruned to eliminate duplicates Z: 77 58.108 2.034 0.703 0.793 1.000 0.618 CB 1.489 77 residues pruned to eliminate duplicates Z: 67 44.475 2.034 0.576 0.733 0.970 0.621 CB 1.428 67 residues pruned to eliminate duplicates Z: 43 37.922 2.016 0.701 0.728 0.929 0.619 CB 1.497 43 residues pruned to eliminate duplicates Z: 34 38.773 2.092 0.572 0.812 1.000 0.758 CA 1.564 34 residues pruned to eliminate duplicates Z: 36 34.008 2.024 0.662 0.781 0.943 0.629 CA 1.415 36 residues pruned to eliminate duplicates Z: 28 22.782 1.988 0.657 0.664 0.852 0.444 CB 1.343 28 residues pruned to eliminate duplicates Z: 20 25.630 2.075 0.655 0.720 0.947 0.474 CB 1.481 20 residues pruned to eliminate duplicates Z: 56 47.282 2.010 0.729 0.776 0.945 0.509 CB 1.521 56 residues pruned to eliminate duplicates Z: 42 33.314 1.977 0.725 0.695 0.878 0.585 CB 1.454 42 residues pruned to eliminate duplicates Z: 18 22.065 2.057 0.649 0.699 0.882 0.412 CB 1.491 18 residues pruned to eliminate duplicates Z: 56 42.988 2.062 0.560 0.717 0.982 0.564 CB 1.508 56 residues pruned to eliminate duplicates Z: 56 40.444 2.061 0.557 0.700 0.945 0.473 CB 1.497 56 residues pruned to eliminate duplicates Z: 31 37.440 2.105 0.640 0.813 0.967 0.567 CB 1.560 31 residues pruned to eliminate duplicates Z: 35 43.403 2.036 0.891 0.792 1.000 0.412 CA 1.496 35 residues pruned to eliminate duplicates Z: 33 45.679 2.069 0.938 0.826 0.938 0.531 CA 1.620 33 residues pruned to eliminate duplicates Z: 54 42.904 2.092 0.676 0.713 0.925 0.528 CB 1.500 54 residues pruned to eliminate duplicates Z: 41 37.278 1.995 0.840 0.714 0.950 0.400 CB 1.393 41 residues pruned to eliminate duplicates Z: 34 42.780 2.053 0.941 0.822 0.970 0.333 CB 1.458 34 residues pruned to eliminate duplicates Z: 43 35.823 1.982 0.840 0.717 0.905 0.452 CB 1.376 43 residues pruned to eliminate duplicates Z: 57 40.633 2.037 0.644 0.698 0.929 0.554 CB 1.457 57 residues pruned to eliminate duplicates Z: 36 42.082 2.034 0.960 0.777 0.971 0.343 CB 1.438 36 residues pruned to eliminate duplicates Z: 57 43.524 2.048 0.695 0.716 0.946 0.411 CB 1.456 57 residues pruned to eliminate duplicates Z: 91 52.377 2.057 0.679 0.666 0.944 0.389 CB 1.451 91 residues pruned to eliminate duplicates Z: 37 43.822 2.009 0.953 0.760 0.972 0.361 CB 1.519 37 residues pruned to eliminate duplicates Z: 32 44.096 2.098 0.945 0.805 0.935 0.516 CB 1.590 32 residues pruned to eliminate duplicates Z: 57 40.585 2.050 0.685 0.681 0.929 0.411 CB 1.432 57 residues pruned to eliminate duplicates Z: 63 42.918 2.033 0.720 0.646 0.919 0.468 CB 1.479 63 residues pruned to eliminate duplicates Z: 60 37.229 1.997 0.654 0.612 0.881 0.441 CB 1.497 60 residues pruned to eliminate duplicates Z: 90 48.251 2.035 0.641 0.683 0.876 0.382 CB 1.476 90 residues pruned to eliminate duplicates Z: 71 46.536 2.040 0.690 0.658 0.943 0.457 CB 1.478 71 residues pruned to eliminate duplicates Z: 54 46.378 2.090 0.725 0.709 0.943 0.453 CA 1.550 54 residues pruned to eliminate duplicates Z: 56 42.848 2.050 0.757 0.676 0.927 0.491 CB 1.471 56 residues pruned to eliminate duplicates Z: 62 42.634 2.028 0.768 0.669 0.902 0.443 CB 1.444 62 residues pruned to eliminate duplicates Z: 61 39.260 2.053 0.714 0.648 0.867 0.433 CB 1.448 61 residues pruned to eliminate duplicates Z: 77 47.918 2.023 0.693 0.716 0.921 0.579 CB 1.433 77 residues pruned to eliminate duplicates Z: 24 16.142 1.997 0.275 0.564 0.913 0.435 CB 1.361 24 residues pruned to eliminate duplicates Z: 24 16.689 2.061 0.283 0.570 0.913 0.478 CB 1.348 24 residues pruned to eliminate duplicates Z: 65 41.217 2.026 0.668 0.651 0.891 0.438 CB 1.487 65 residues pruned to eliminate duplicates Z: 59 43.420 2.066 0.662 0.672 0.948 0.500 CB 1.494 59 residues pruned to eliminate duplicates Z: 56 41.081 2.046 0.701 0.656 0.909 0.364 CB 1.514 56 residues pruned to eliminate duplicates Z: 81 47.912 2.051 0.584 0.730 0.938 0.562 CB 1.430 81 residues pruned to eliminate duplicates Z: 63 46.261 2.061 0.689 0.705 0.935 0.484 CB 1.498 63 residues pruned to eliminate duplicates Z: 22 19.732 2.099 0.327 0.631 0.952 0.714 CB 1.435 22 residues pruned to eliminate duplicates Z: 24 17.874 2.071 0.243 0.574 0.913 0.522 CB 1.476 24 residues pruned to eliminate duplicates Z: 24 14.584 2.055 0.100 0.576 0.913 0.565 CB 1.369 24 residues pruned to eliminate duplicates Z: 94 55.349 2.051 0.691 0.711 0.946 0.495 CB 1.444 94 residues pruned to eliminate duplicates Z: 56 40.103 2.052 0.710 0.681 0.909 0.364 CB 1.435 56 residues pruned to eliminate duplicates Z: 62 41.048 2.052 0.676 0.660 0.934 0.443 CB 1.409 62 residues pruned to eliminate duplicates Z: 61 41.129 2.052 0.675 0.668 0.900 0.500 CB 1.470 61 residues pruned to eliminate duplicates Z: 23 15.391 2.038 0.278 0.578 0.818 0.409 CB 1.428 23 residues pruned to eliminate duplicates Z: 24 16.593 2.027 0.290 0.530 0.870 0.522 CA 1.477 24 residues pruned to eliminate duplicates Z: 62 41.313 2.024 0.653 0.630 0.934 0.459 CB 1.497 62 residues pruned to eliminate duplicates Z: 27 23.378 1.997 0.453 0.866 0.923 0.769 CA 1.253 27 residues pruned to eliminate duplicates Z: 15 15.091 2.000 0.471 0.589 0.929 0.357 CB 1.356 15 residues pruned to eliminate duplicates Z: 25 33.122 2.070 0.720 0.899 1.000 0.792 CA 1.357 25 residues pruned to eliminate duplicates Z: 23 24.102 2.045 0.604 0.834 0.864 0.727 CA 1.359 23 residues pruned to eliminate duplicates Z: 12 20.582 2.109 0.678 0.749 0.909 0.455 CA 1.545 12 residues pruned to eliminate duplicates Z: 20 22.242 2.020 0.541 0.774 0.947 0.526 CA 1.359 20 residues pruned to eliminate duplicates Z: 51 31.665 2.008 0.424 0.783 0.900 0.620 CB 1.357 51 residues pruned to eliminate duplicates Z: 16 17.814 1.949 0.603 0.568 0.933 0.333 CA 1.477 16 residues pruned to eliminate duplicates Z: 11 20.694 2.111 0.903 0.820 0.900 0.200 CB 1.371 11 residues pruned to eliminate duplicates Z: 10 17.126 2.086 0.750 0.806 1.000 0.222 CB 1.197 10 residues pruned to eliminate duplicates Z: 25 25.180 2.017 0.577 0.820 0.875 0.708 CA 1.399 25 residues pruned to eliminate duplicates Z: 25 24.185 1.999 0.637 0.686 0.958 0.375 CB 1.328 25 residues pruned to eliminate duplicates Z: 25 39.132 2.105 0.785 0.911 1.000 0.667 CB 1.507 25 residues pruned to eliminate duplicates Z: 26 38.752 2.085 0.892 0.906 0.960 0.440 CB 1.456 26 residues pruned to eliminate duplicates Z: 25 26.165 1.985 0.789 0.761 0.833 0.625 CA 1.431 25 residues pruned to eliminate duplicates Z: 44 30.682 1.971 0.714 0.734 0.907 0.628 CB 1.238 44 residues pruned to eliminate duplicates Z: 26 38.888 2.056 0.903 0.872 1.000 0.560 CA 1.449 26 residues pruned to eliminate duplicates Z: 23 27.989 1.993 0.823 0.778 0.909 0.636 CA 1.414 23 residues pruned to eliminate duplicates Z: 26 36.630 2.062 0.794 0.863 1.000 0.480 CA 1.454 26 residues pruned to eliminate duplicates Z: 27 32.886 1.996 0.827 0.864 0.923 0.500 CB 1.405 27 residues pruned to eliminate duplicates Z: 25 18.658 1.838 0.698 0.700 0.833 0.583 CB 1.221 25 residues pruned to eliminate duplicates Z: 27 27.410 2.034 0.559 0.848 0.885 0.577 CB 1.422 27 residues pruned to eliminate duplicates Z: 26 34.833 2.031 0.701 0.889 1.000 0.520 CB 1.452 26 residues pruned to eliminate duplicates Z: 53 32.684 1.940 0.509 0.785 0.942 0.635 CB 1.279 53 residues pruned to eliminate duplicates Z: 37 31.210 1.993 0.655 0.749 0.889 0.583 CB 1.420 37 residues pruned to eliminate duplicates Z: 39 38.498 2.029 0.669 0.857 0.974 0.579 CA 1.395 39 residues pruned to eliminate duplicates Z: 38 34.425 2.007 0.671 0.775 0.919 0.541 CB 1.441 38 residues pruned to eliminate duplicates Z: 17 21.135 1.897 0.794 0.684 1.000 0.500 CB 1.312 17 residues pruned to eliminate duplicates Z: 57 44.580 2.056 0.661 0.822 0.964 0.696 CB 1.369 57 residues pruned to eliminate duplicates Z: 40 40.055 1.994 0.731 0.877 0.974 0.564 CA 1.385 40 residues pruned to eliminate duplicates Z: 19 15.426 1.828 0.670 0.650 0.944 0.444 CB 1.097 19 residues pruned to eliminate duplicates Z: 53 35.773 1.987 0.641 0.763 0.923 0.462 CB 1.305 53 residues pruned to eliminate duplicates Z: 40 40.580 2.014 0.741 0.869 0.949 0.564 CA 1.427 40 residues pruned to eliminate duplicates Z: 19 18.271 1.827 0.724 0.588 0.944 0.389 CB 1.331 19 residues pruned to eliminate duplicates Z: 56 45.213 2.057 0.697 0.810 0.964 0.691 CB 1.384 56 residues pruned to eliminate duplicates Z: 81 62.217 2.076 0.766 0.863 0.975 0.663 CB 1.427 81 residues pruned to eliminate duplicates Z: 81 57.398 2.064 0.629 0.879 0.975 0.750 CB 1.419 81 residues pruned to eliminate duplicates Z: 57 46.339 2.054 0.640 0.853 0.964 0.804 CB 1.408 57 residues pruned to eliminate duplicates Z: 79 56.610 2.052 0.706 0.829 0.987 0.705 CB 1.397 79 residues pruned to eliminate duplicates Z: 81 62.816 2.074 0.732 0.875 0.988 0.713 CB 1.440 81 residues pruned to eliminate duplicates Z: 80 58.675 2.059 0.742 0.869 0.937 0.658 CB 1.436 80 residues pruned to eliminate duplicates Z: 55 43.420 2.026 0.649 0.877 0.944 0.519 CB 1.360 55 residues pruned to eliminate duplicates Z: 58 49.172 2.027 0.785 0.841 0.947 0.632 CB 1.416 58 residues pruned to eliminate duplicates Z: 73 51.381 2.044 0.675 0.837 0.958 0.611 CB 1.380 73 residues pruned to eliminate duplicates Z: 81 52.260 2.057 0.600 0.865 0.925 0.637 CB 1.406 81 residues pruned to eliminate duplicates Z: 69 48.345 2.009 0.740 0.776 0.941 0.676 CB 1.396 69 residues pruned to eliminate duplicates Z: 60 42.697 2.020 0.733 0.785 0.881 0.644 CB 1.402 60 residues pruned to eliminate duplicates Z: 78 52.977 2.028 0.793 0.827 0.909 0.584 CB 1.376 78 residues pruned to eliminate duplicates Z: 79 60.768 2.058 0.844 0.839 0.974 0.628 CB 1.389 79 residues pruned to eliminate duplicates Z: 59 44.368 2.023 0.703 0.818 0.931 0.603 CB 1.378 59 residues pruned to eliminate duplicates Z: 81 62.119 2.063 0.776 0.856 0.988 0.600 CB 1.416 81 residues pruned to eliminate duplicates Z: 81 60.633 2.062 0.822 0.863 0.950 0.637 CB 1.393 81 residues pruned to eliminate duplicates Z: 81 62.153 2.063 0.792 0.862 0.988 0.625 CB 1.397 81 residues pruned to eliminate duplicates Z: 80 56.919 2.039 0.835 0.848 0.924 0.494 CB 1.374 80 residues pruned to eliminate duplicates Z: 81 66.347 2.068 0.875 0.883 0.988 0.637 CB 1.401 81 residues pruned to eliminate duplicates Z: 81 62.973 2.058 0.808 0.874 0.975 0.613 CB 1.413 81 residues pruned to eliminate duplicates Z: 53 47.662 2.036 0.798 0.818 1.000 0.654 CB 1.370 53 residues pruned to eliminate duplicates Z: 81 61.872 2.068 0.773 0.879 0.963 0.637 CB 1.421 81 residues pruned to eliminate duplicates Z: 79 57.658 2.038 0.728 0.857 0.974 0.679 CB 1.403 79 residues pruned to eliminate duplicates Z: 60 45.130 2.034 0.762 0.788 0.915 0.729 CB 1.391 60 residues pruned to eliminate duplicates Z: 59 47.596 2.020 0.738 0.822 0.983 0.621 CB 1.370 59 residues pruned to eliminate duplicates Z: 80 55.995 2.043 0.852 0.849 0.899 0.519 CB 1.373 80 residues pruned to eliminate duplicates Z: 57 53.214 2.067 0.870 0.850 0.982 0.696 CB 1.387 57 residues pruned to eliminate duplicates Z: 22 36.753 2.139 0.859 0.922 0.952 0.857 CB 1.489 22 residues pruned to eliminate duplicates Z: 81 62.463 2.064 0.829 0.867 0.975 0.588 CB 1.387 81 residues pruned to eliminate duplicates Z: 68 54.385 2.030 0.883 0.798 0.940 0.567 CB 1.424 68 residues pruned to eliminate duplicates Z: 22 40.081 2.135 0.899 0.943 1.000 0.810 CB 1.496 22 residues pruned to eliminate duplicates Z: 26 41.035 2.111 1.048 0.784 1.000 0.720 CB 1.478 26 residues pruned to eliminate duplicates Z: 137 70.818 2.065 0.763 0.775 0.926 0.493 CB 1.413 137 residues pruned to eliminate duplicates Z: 27 40.081 2.103 1.064 0.819 0.962 0.654 CB 1.428 27 residues pruned to eliminate duplicates Z: 78 57.088 2.044 0.879 0.792 0.935 0.532 CB 1.401 78 residues pruned to eliminate duplicates Z: 81 58.059 2.032 0.886 0.867 0.925 0.625 CB 1.340 81 residues pruned to eliminate duplicates Z: 22 44.072 2.130 1.182 0.937 1.000 0.714 CB 1.440 22 residues pruned to eliminate duplicates Z: 82 61.309 2.052 0.824 0.871 0.963 0.605 CB 1.378 82 residues pruned to eliminate duplicates Z: 22 42.195 2.128 1.204 0.936 0.952 0.762 CB 1.435 22 residues pruned to eliminate duplicates Z: 58 48.862 2.042 0.843 0.804 0.982 0.632 CB 1.343 58 residues pruned to eliminate duplicates Z: 81 62.216 2.072 0.822 0.862 0.950 0.500 CB 1.424 81 residues pruned to eliminate duplicates Z: 56 50.369 2.052 0.867 0.828 0.982 0.491 CB 1.360 56 residues pruned to eliminate duplicates Z: 80 60.323 2.061 0.824 0.860 0.937 0.633 CB 1.418 80 residues pruned to eliminate duplicates Z: 56 51.444 2.051 0.893 0.833 0.964 0.691 CB 1.390 56 residues pruned to eliminate duplicates Z: 51 50.156 2.081 0.927 0.862 0.960 0.660 CB 1.353 51 residues pruned to eliminate duplicates Z: 27 27.739 1.920 0.407 0.909 1.000 0.808 CA 1.430 27 residues pruned to eliminate duplicates Z: 26 29.872 1.965 0.453 0.913 1.000 0.840 CA 1.481 26 residues pruned to eliminate duplicates Z: 27 31.877 1.954 0.475 0.925 1.000 0.923 CA 1.522 27 residues pruned to eliminate duplicates Z: 28 29.245 1.890 0.528 0.883 0.963 0.889 CA 1.464 28 residues pruned to eliminate duplicates Z: 28 29.897 1.889 0.539 0.919 1.000 0.741 CA 1.394 28 residues pruned to eliminate duplicates Z: 30 23.056 1.802 0.415 0.834 0.931 0.655 CA 1.352 30 residues pruned to eliminate duplicates Z: 26 34.069 1.969 0.659 0.923 1.000 0.760 CB 1.466 27 residues pruned to eliminate duplicates Z: 23 27.909 1.928 0.453 0.911 1.000 0.727 CA 1.506 23 residues pruned to eliminate duplicates Z: 26 30.147 1.909 0.812 0.836 0.920 0.760 CB 1.418 26 residues pruned to eliminate duplicates Z: 23 35.107 1.953 0.852 0.935 1.000 0.500 CB 1.441 23 residues pruned to eliminate duplicates Z: 24 31.424 1.897 0.766 0.906 0.957 0.609 CB 1.455 24 residues pruned to eliminate duplicates Z: 24 28.910 1.889 0.826 0.902 0.913 0.609 CB 1.365 24 residues pruned to eliminate duplicates Z: 24 32.037 1.897 0.877 0.904 0.957 0.565 CB 1.396 24 residues pruned to eliminate duplicates Z: 24 27.803 1.877 0.771 0.900 0.913 0.609 CB 1.365 24 residues pruned to eliminate duplicates Z: 28 25.297 1.897 0.667 0.773 0.889 0.519 CB 1.360 28 residues pruned to eliminate duplicates Z: 25 32.211 1.929 0.889 0.870 0.917 0.625 CB 1.437 25 residues pruned to eliminate duplicates Z: 23 36.525 1.958 0.878 0.948 1.000 0.682 CB 1.462 23 residues pruned to eliminate duplicates Z: 24 32.024 1.892 0.804 0.940 1.000 0.435 CB 1.358 24 residues pruned to eliminate duplicates Z: 23 28.378 1.922 0.778 0.935 0.909 0.455 CB 1.358 23 residues pruned to eliminate duplicates Z: 25 22.986 1.828 0.891 0.804 0.833 0.542 CB 1.249 25 residues pruned to eliminate duplicates Z: 25 31.422 1.903 0.970 0.872 0.875 0.708 CB 1.425 25 residues pruned to eliminate duplicates Z: 24 30.470 1.873 0.847 0.894 0.957 0.478 CB 1.377 24 residues pruned to eliminate duplicates Z: 26 32.769 1.920 0.975 0.915 0.920 0.480 CB 1.327 26 residues pruned to eliminate duplicates Z: 24 31.191 1.882 1.061 0.896 0.913 0.478 CB 1.315 24 residues pruned to eliminate duplicates Z: 22 29.301 1.904 0.893 0.902 0.952 0.381 CB 1.328 22 residues pruned to eliminate duplicates Z: 29 26.601 1.812 0.723 0.904 0.893 0.607 CB 1.285 29 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 8 B: 36 C: 176 D: 89 CC for partial structure against native data = 41.30 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.367, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.415, Connect. = 0.728 for dens.mod. cycle 2 = 0.300, Contrast = 0.491, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.494, Connect. = 0.761 for dens.mod. cycle 4 = 0.300, Contrast = 0.502, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.505, Connect. = 0.764 for dens.mod. cycle 6 = 0.300, Contrast = 0.511, Connect. = 0.765 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.517, Connect. = 0.767 for dens.mod. cycle 9 = 0.300, Contrast = 0.519, Connect. = 0.767 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.52 - 3.56 - 3.10 - 2.81 - 2.60 - 2.45 - 2.32 - 2.22 - 2.13 - 2.06 0.557 0.612 0.631 0.617 0.609 0.635 0.633 0.575 0.506 0.469 0.689 0.753 0.804 0.785 0.762 0.806 0.801 0.739 0.644 0.572 N 2341 2345 2337 2336 2418 2246 2456 2271 2439 2178 Estimated mean FOM = 0.585 Pseudo-free CC = 61.33 % Best trace (cycle 2 with CC 42.73%) was saved as ./2itb-2.0-parrot-noncs/2itb-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.7 - FFTs and peak-searches 6.7 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 517.5 - Tripeptide search 5692.0 - Chain tracing 0.0 - NCS analysis 10.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:39:26 Total time: 6229.02 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 104.3 Used memory is bytes: 5033960