null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:27:47 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: ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.ins Phases from ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phi Native data from ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.hkl Listing output to ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.lst Phases output to ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phs Poly-Ala trace output to ./1vk8-2.0-parrot-noncs/1vk8-2.0-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 1 Allowed origin shift code: 1 23674 Reflections read from file ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.phi 23674 Reflections read from file ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.hkl 23674 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000288h^2 -0.000345k^2 +0.001368l^2 -0.000886kl -0.000678hl -0.000303hk 772 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 73 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.735 = 0.290, Contrast = 0.065, Connect. = 0.547 for dens.mod. cycle 1 = 0.300, Contrast = 0.249, Connect. = 0.637 for dens.mod. cycle 2 = 0.300, Contrast = 0.373, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.425, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.457, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.475, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.489, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.499, Connect. = 0.770 for dens.mod. cycle 8 = 0.300, Contrast = 0.506, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.512, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2287 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 433 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 43 40.708 2.023 0.991 0.669 0.976 0.643 CB 1.366 B: 19 21.185 1.859 0.596 0.923 1.000 0.833 CA 1.183 C: 18 20.745 1.933 0.556 0.940 1.000 0.765 CA 1.162 18 residues pruned to eliminate duplicates D: 46 38.341 2.004 0.942 0.677 0.956 0.622 CB 1.306 44 residues pruned to eliminate duplicates E: 32 33.139 1.947 1.017 0.749 0.968 0.677 CA 1.254 F: 19 30.876 2.051 1.057 0.928 0.889 0.389 CB 1.359 G: 58 39.752 1.924 0.967 0.657 0.965 0.614 CB 1.247 19 residues pruned to eliminate duplicates H: 20 22.395 1.988 0.482 0.906 0.947 0.842 CA 1.310 20 residues pruned to eliminate duplicates I: 24 23.632 1.923 0.740 0.707 0.957 0.565 CA 1.275 J: 19 29.427 2.019 0.946 0.933 0.889 0.667 CB 1.386 19 residues pruned to eliminate duplicates K: 11 16.048 1.996 0.848 0.577 0.800 0.600 CA 1.597 L: 48 32.982 1.957 0.900 0.611 0.915 0.745 CB 1.273 48 residues pruned to eliminate duplicates M: 20 26.543 1.892 1.004 0.896 0.895 0.526 CA 1.286 20 residues pruned to eliminate duplicates N: 19 22.580 1.942 0.840 0.895 0.944 0.778 CA 1.130 19 residues pruned to eliminate duplicates O: 21 18.795 1.869 0.354 0.887 1.000 0.800 CA 1.198 21 residues pruned to eliminate duplicates P: 19 29.035 2.007 1.083 0.925 0.889 0.333 CA 1.292 18 residues pruned to eliminate duplicates Q: 14 22.820 1.907 1.056 0.894 0.923 0.538 CB 1.254 R: 11 17.170 1.886 0.896 0.879 0.900 0.600 CB 1.224 11 residues pruned to eliminate duplicates S: 38 28.632 1.925 0.752 0.598 0.919 0.676 CB 1.383 38 residues pruned to eliminate duplicates T: 21 21.083 1.859 0.679 0.860 0.950 0.750 CA 1.169 21 residues pruned to eliminate duplicates U: 21 21.375 1.819 0.932 0.853 0.800 0.550 CA 1.256 21 residues pruned to eliminate duplicates V: 7 11.374 1.864 0.851 0.492 1.000 0.500 CA 1.356 W: 9 4.241 1.617 -0.142 0.774 1.000 0.875 CB 0.849 X: 21 22.997 1.916 0.580 0.888 0.950 0.700 CA 1.289 21 residues pruned to eliminate duplicates Y: 18 27.838 1.993 0.959 0.933 0.941 0.588 CA 1.282 18 residues pruned to eliminate duplicates Z: 21 23.995 1.885 0.737 0.890 0.900 0.650 CA 1.310 21 residues pruned to eliminate duplicates Z: 61 36.021 1.970 0.921 0.627 0.883 0.633 CB 1.234 49 residues pruned to eliminate duplicates Z: 11 10.287 1.872 0.727 0.533 0.900 0.700 CB 1.082 11 residues pruned to eliminate duplicates Z: 21 20.574 1.906 0.422 0.904 1.000 0.800 CA 1.209 21 residues pruned to eliminate duplicates Z: 18 26.565 2.048 0.932 0.933 0.824 0.412 CB 1.381 18 residues pruned to eliminate duplicates Z: 61 36.308 1.985 0.882 0.645 0.917 0.650 CB 1.195 41 residues pruned to eliminate duplicates Z: 9 6.126 1.449 0.617 0.834 0.875 0.625 CA 0.792 Z: 13 19.604 2.006 0.618 0.906 1.000 0.583 CA 1.241 13 residues pruned to eliminate duplicates Z: 8 12.023 1.986 0.298 0.901 1.000 0.857 CA 1.258 8 residues pruned to eliminate duplicates Z: 20 23.652 1.892 0.851 0.882 0.842 0.421 CA 1.332 20 residues pruned to eliminate duplicates Z: 11 9.915 1.748 0.784 0.556 0.900 0.700 CA 1.058 Z: 14 18.912 1.900 0.994 0.915 0.846 0.385 CB 1.156 14 residues pruned to eliminate duplicates Z: 20 23.868 1.963 0.652 0.904 0.947 0.737 CA 1.270 20 residues pruned to eliminate duplicates Z: 20 21.855 1.961 0.491 0.904 1.000 0.842 CA 1.221 20 residues pruned to eliminate duplicates Z: 18 27.088 2.024 0.735 0.917 0.941 0.412 CB 1.404 18 residues pruned to eliminate duplicates Z: 19 26.278 2.035 0.556 0.941 0.944 0.611 CA 1.438 19 residues pruned to eliminate duplicates Z: 10 14.051 2.070 0.947 0.577 0.889 0.667 CB 1.215 11 residues pruned to eliminate duplicates Z: 35 30.745 1.946 0.805 0.683 0.941 0.647 CA 1.349 35 residues pruned to eliminate duplicates Z: 56 40.623 1.930 0.935 0.704 0.964 0.709 CB 1.265 59 residues pruned to eliminate duplicates Z: 13 25.548 1.986 0.989 0.936 1.000 0.833 CB 1.301 13 residues pruned to eliminate duplicates Z: 16 27.540 1.955 1.161 0.876 0.867 0.733 CA 1.412 16 residues pruned to eliminate duplicates Z: 16 20.971 1.810 1.142 0.911 0.933 0.600 CB 1.060 14 residues pruned to eliminate duplicates Z: 31 25.259 1.776 0.777 0.651 0.967 0.533 CA 1.313 31 residues pruned to eliminate duplicates Z: 8 6.795 1.878 -0.085 0.892 0.857 0.857 CA 1.253 8 residues pruned to eliminate duplicates Z: 6 2.141 1.601 0.012 0.386 0.600 0.400 CB 1.112 Z: 32 27.249 1.851 0.784 0.638 0.968 0.613 CB 1.346 32 residues pruned to eliminate duplicates Z: 25 24.052 1.853 0.925 0.670 0.958 0.667 CA 1.228 24 residues pruned to eliminate duplicates Z: 13 19.065 2.031 0.586 0.911 0.917 0.750 CA 1.321 13 residues pruned to eliminate duplicates Z: 8 10.792 1.979 0.187 0.908 1.000 1.000 CA 1.233 8 residues pruned to eliminate duplicates Z: 20 28.816 1.989 0.818 0.910 0.947 0.579 CA 1.368 20 residues pruned to eliminate duplicates Z: 20 29.747 1.941 0.963 0.904 0.947 0.632 CA 1.346 20 residues pruned to eliminate duplicates Z: 20 28.397 1.975 0.811 0.903 0.947 0.526 CA 1.370 20 residues pruned to eliminate duplicates Z: 18 20.940 1.956 0.735 0.911 1.000 0.941 CA 1.061 18 residues pruned to eliminate duplicates Z: 12 16.749 1.816 0.710 0.904 1.000 0.909 CB 1.159 11 residues pruned to eliminate duplicates Z: 45 32.587 1.929 0.885 0.636 0.932 0.659 CA 1.276 45 residues pruned to eliminate duplicates Z: 34 32.719 1.908 1.102 0.740 0.939 0.727 CA 1.219 33 residues pruned to eliminate duplicates Z: 7 4.759 1.621 0.175 0.680 1.000 0.833 CB 0.865 Z: 14 23.177 1.901 0.990 0.931 1.000 0.538 CB 1.188 14 residues pruned to eliminate duplicates Z: 12 17.900 1.963 0.710 0.912 1.000 0.727 CA 1.139 12 residues pruned to eliminate duplicates Z: 11 20.104 1.882 1.065 0.925 0.900 0.300 CB 1.275 11 residues pruned to eliminate duplicates Z: 19 27.676 2.006 0.830 0.931 0.944 0.667 CA 1.314 19 residues pruned to eliminate duplicates Z: 60 39.090 1.905 0.935 0.664 0.949 0.695 CB 1.249 56 residues pruned to eliminate duplicates Z: 6 10.269 1.791 0.925 0.609 0.800 0.600 CA 1.501 6 residues pruned to eliminate duplicates Z: 11 11.010 1.637 0.551 0.895 0.900 0.800 CB 1.092 10 residues pruned to eliminate duplicates Z: 13 13.892 1.673 0.661 0.865 0.917 0.750 CB 1.154 13 residues pruned to eliminate duplicates Z: 19 23.705 1.924 0.853 0.934 1.000 0.944 CA 1.093 19 residues pruned to eliminate duplicates Z: 19 14.446 1.668 0.719 0.525 1.000 0.667 CA 1.158 14 residues pruned to eliminate duplicates Z: 9 7.573 1.674 0.665 0.496 0.750 0.500 CA 1.286 9 residues pruned to eliminate duplicates Z: 19 28.419 2.003 0.858 0.926 0.944 0.556 CA 1.336 19 residues pruned to eliminate duplicates Z: 19 26.936 1.970 0.925 0.876 0.944 0.556 CA 1.288 19 residues pruned to eliminate duplicates Z: 19 27.022 1.898 0.743 0.921 1.000 0.444 CA 1.354 19 residues pruned to eliminate duplicates Z: 10 7.001 1.342 0.451 0.725 1.000 0.333 CA 0.978 Z: 13 18.676 1.886 0.815 0.879 1.000 0.833 CA 1.142 13 residues pruned to eliminate duplicates Z: 18 29.902 2.058 0.916 0.920 0.941 0.588 CA 1.377 18 residues pruned to eliminate duplicates Z: 8 11.723 1.762 1.026 0.573 1.000 0.571 CB 1.157 Z: 19 28.613 2.013 0.945 0.920 0.944 0.389 CB 1.284 19 residues pruned to eliminate duplicates Z: 46 37.097 1.974 1.000 0.642 0.956 0.689 CB 1.283 42 residues pruned to eliminate duplicates Z: 11 11.630 1.739 0.845 0.570 0.900 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 10 19.764 1.980 1.066 0.646 1.000 0.778 CA 1.405 11 residues pruned to eliminate duplicates Z: 20 20.768 1.891 0.576 0.893 1.000 0.895 CA 1.148 20 residues pruned to eliminate duplicates Z: 9 10.466 1.690 0.588 0.626 1.000 0.875 CB 1.224 8 residues pruned to eliminate duplicates Z: 9 2.400 1.537 -0.197 0.228 0.875 0.500 CB 1.079 5 residues pruned to eliminate duplicates Z: 7 8.283 1.840 1.567 0.406 0.667 0.500 CB 1.186 Z: 6 5.302 1.394 1.282 0.610 0.800 0.600 N 0.839 Z: 14 12.743 1.764 0.398 0.872 0.923 0.846 CA 1.132 13 residues pruned to eliminate duplicates Z: 18 28.941 2.054 0.933 0.942 0.941 0.588 CA 1.302 18 residues pruned to eliminate duplicates Z: 38 31.021 1.990 0.813 0.641 0.946 0.730 CA 1.310 38 residues pruned to eliminate duplicates Z: 18 12.072 1.650 0.993 0.411 0.824 0.588 CA 1.186 18 residues pruned to eliminate duplicates Z: 8 9.658 1.793 1.007 0.726 0.857 0.714 CA 0.966 9 residues pruned to eliminate duplicates Z: 17 28.452 1.926 0.986 0.919 0.938 0.500 CA 1.398 17 residues pruned to eliminate duplicates Z: 13 17.781 1.835 1.127 0.662 1.000 0.583 CA 1.131 Z: 18 23.672 2.013 0.751 0.921 0.941 0.824 CA 1.218 18 residues pruned to eliminate duplicates Z: 52 37.073 2.001 0.929 0.667 0.941 0.647 CB 1.224 52 residues pruned to eliminate duplicates Z: 18 22.441 2.025 0.659 0.935 1.000 0.941 CA 1.130 18 residues pruned to eliminate duplicates Z: 13 19.454 2.009 0.736 0.902 1.000 0.750 CA 1.148 13 residues pruned to eliminate duplicates Z: 14 21.231 1.893 0.887 0.928 1.000 0.769 CB 1.154 14 residues pruned to eliminate duplicates Z: 21 25.114 1.813 1.098 0.891 0.850 0.550 CA 1.249 21 residues pruned to eliminate duplicates Z: 12 12.936 1.903 0.982 0.437 0.909 0.636 CB 1.214 6 residues pruned to eliminate duplicates Z: 20 22.329 1.846 0.677 0.907 0.947 0.474 CA 1.241 20 residues pruned to eliminate duplicates Z: 19 28.273 1.988 0.945 0.934 0.889 0.833 CA 1.352 19 residues pruned to eliminate duplicates Z: 9 9.006 1.737 0.274 0.738 1.000 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 40 25.400 1.946 0.974 0.531 0.872 0.487 CB 1.178 40 residues pruned to eliminate duplicates Z: 18 29.826 2.045 0.858 0.919 0.941 0.647 CA 1.426 18 residues pruned to eliminate duplicates Z: 13 9.551 1.758 0.790 0.536 0.833 0.500 CA 1.015 Z: 19 31.063 2.002 0.904 0.899 1.000 0.556 CA 1.372 19 residues pruned to eliminate duplicates Z: 12 17.560 1.909 0.770 0.921 1.000 0.455 CB 1.102 12 residues pruned to eliminate duplicates Z: 14 15.409 1.777 0.827 0.877 0.846 0.692 CB 1.130 14 residues pruned to eliminate duplicates Z: 6 3.996 1.472 0.823 0.467 0.600 0.600 CB 1.147 Z: 12 4.608 1.593 0.133 0.416 0.818 0.636 CB 1.028 12 residues pruned to eliminate duplicates Z: 39 38.002 1.895 1.075 0.708 0.974 0.684 CB 1.332 39 residues pruned to eliminate duplicates Z: 8 10.564 1.849 0.734 0.628 1.000 0.714 CB 1.104 Z: 14 11.692 1.882 0.725 0.342 0.769 0.462 CA 1.542 14 residues pruned to eliminate duplicates Z: 20 24.469 1.950 0.721 0.881 0.947 0.474 CA 1.279 20 residues pruned to eliminate duplicates Z: 8 6.672 1.458 1.398 0.558 0.714 0.571 N 0.954 6 residues pruned to eliminate duplicates Z: 20 22.520 1.903 0.681 0.889 0.947 0.789 CA 1.227 20 residues pruned to eliminate duplicates Z: 13 24.163 2.026 0.875 0.910 1.000 0.583 CA 1.302 13 residues pruned to eliminate duplicates Z: 56 40.045 1.927 0.942 0.682 0.964 0.673 CB 1.267 56 residues pruned to eliminate duplicates Z: 17 25.631 2.030 0.781 0.929 0.938 0.625 CA 1.323 17 residues pruned to eliminate duplicates Z: 10 10.295 1.744 0.580 0.542 0.778 0.556 CB 1.536 6 residues pruned to eliminate duplicates Z: 15 12.858 1.747 0.613 0.936 1.000 0.857 CA 0.849 14 residues pruned to eliminate duplicates Z: 7 5.070 1.935 0.026 0.447 1.000 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 12 13.054 1.915 0.484 0.903 0.909 0.909 CB 1.086 12 residues pruned to eliminate duplicates Z: 12 9.758 1.671 0.887 0.551 0.818 0.545 CB 1.085 10 residues pruned to eliminate duplicates Z: 33 19.242 1.835 0.761 0.503 0.938 0.625 CB 1.120 33 residues pruned to eliminate duplicates Z: 39 27.366 1.909 0.961 0.602 0.868 0.500 CA 1.240 39 residues pruned to eliminate duplicates Z: 7 16.382 1.950 1.301 0.743 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 19 26.061 1.917 0.777 0.918 0.944 0.611 CA 1.346 19 residues pruned to eliminate duplicates Z: 35 27.015 1.926 0.913 0.598 0.912 0.676 CB 1.256 35 residues pruned to eliminate duplicates Z: 20 21.791 1.969 0.863 0.731 1.000 0.789 CB 1.108 20 residues pruned to eliminate duplicates Z: 11 22.831 1.895 1.050 0.912 1.000 0.400 CB 1.316 13 residues pruned to eliminate duplicates Z: 10 11.720 1.694 0.572 0.754 1.000 0.889 CB 1.170 9 residues pruned to eliminate duplicates Z: 13 12.531 1.906 0.971 0.458 0.917 0.583 CB 1.097 13 residues pruned to eliminate duplicates Z: 18 24.206 1.923 0.811 0.933 0.882 0.529 CA 1.334 18 residues pruned to eliminate duplicates Z: 44 30.954 1.886 1.040 0.680 0.860 0.628 CB 1.208 44 residues pruned to eliminate duplicates Z: 14 19.016 1.783 1.082 0.593 1.000 0.615 CA 1.299 14 residues pruned to eliminate duplicates Z: 6 2.600 1.571 0.451 0.505 0.400 0.400 O 1.268 Z: 9 9.617 1.647 1.001 0.576 0.875 0.625 CA 1.096 8 residues pruned to eliminate duplicates Z: 20 18.475 1.942 0.487 0.915 0.947 0.842 CA 1.095 20 residues pruned to eliminate duplicates Z: 38 38.200 1.956 0.909 0.683 0.946 0.676 CB 1.504 92 residues pruned to eliminate duplicates Z: 35 29.051 1.930 0.750 0.678 1.000 0.588 CA 1.252 Z: 15 17.771 1.763 0.889 0.890 0.929 0.500 CB 1.105 15 residues pruned to eliminate duplicates Z: 13 26.258 2.056 1.019 0.924 1.000 0.833 CA 1.282 13 residues pruned to eliminate duplicates Z: 14 13.573 1.833 0.598 0.941 1.000 0.769 CA 0.892 14 residues pruned to eliminate duplicates 6 1.642 1.489 -0.254 0.645 0.800 0.800 CB 0.721 ? Z: 24 17.169 1.911 0.684 0.480 0.957 0.522 CB 1.186 24 residues pruned to eliminate duplicates Z: 19 17.974 1.901 0.484 0.869 0.889 0.611 CA 1.234 19 residues pruned to eliminate duplicates Z: 13 11.922 1.922 0.511 0.887 0.917 0.167 CB 0.933 13 residues pruned to eliminate duplicates Z: 10 6.743 1.685 0.753 0.445 0.667 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 14 20.191 1.919 0.814 0.855 0.923 0.231 CB 1.287 14 residues pruned to eliminate duplicates Z: 9 10.656 1.753 0.637 0.832 0.750 0.250 CB 1.313 9 residues pruned to eliminate duplicates Z: 21 22.926 1.887 0.676 0.923 0.950 0.850 CA 1.199 21 residues pruned to eliminate duplicates Z: 19 23.117 1.954 0.734 0.921 1.000 0.778 CA 1.132 19 residues pruned to eliminate duplicates Z: 57 37.282 1.924 0.937 0.579 0.946 0.518 CA 1.309 60 residues pruned to eliminate duplicates Z: 19 25.280 1.999 0.810 0.934 0.889 0.500 CB 1.292 19 residues pruned to eliminate duplicates Z: 9 9.004 1.808 0.736 0.550 0.875 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 14 17.341 1.836 0.698 0.911 0.923 0.923 CB 1.184 14 residues pruned to eliminate duplicates Z: 18 27.047 1.947 0.910 0.946 0.941 0.647 CA 1.296 18 residues pruned to eliminate duplicates Z: 14 12.582 1.713 0.894 0.518 0.923 0.538 CA 1.144 14 residues pruned to eliminate duplicates Z: 11 7.624 1.763 0.558 0.444 0.900 0.300 CB 1.033 7 residues pruned to eliminate duplicates Z: 9 4.753 1.724 0.326 0.328 0.625 0.375 CB 1.421 9 residues pruned to eliminate duplicates Z: 15 13.097 1.793 0.570 0.931 1.000 0.786 CA 0.869 15 residues pruned to eliminate duplicates Z: 18 28.678 2.006 0.926 0.933 0.941 0.412 CB 1.336 18 residues pruned to eliminate duplicates Z: 14 12.278 1.783 0.493 0.859 0.923 0.769 CA 1.020 Z: 19 19.467 1.959 0.653 0.917 1.000 0.778 CA 1.000 19 residues pruned to eliminate duplicates Z: 8 7.691 1.772 0.847 0.526 0.857 0.571 CA 1.010 8 residues pruned to eliminate duplicates Z: 12 14.432 1.744 0.976 0.684 0.909 0.727 CB 1.174 10 residues pruned to eliminate duplicates Z: 9 19.172 1.822 1.252 0.725 1.000 0.875 CB 1.349 9 residues pruned to eliminate duplicates Z: 18 26.143 1.919 0.622 0.932 1.000 0.706 CA 1.423 18 residues pruned to eliminate duplicates Z: 10 5.034 1.291 0.859 0.401 0.889 0.333 CB 0.873 Z: 11 6.020 1.768 0.224 0.517 0.800 0.600 CB 1.081 11 residues pruned to eliminate duplicates Z: 55 37.286 1.938 0.949 0.623 0.944 0.463 CB 1.267 56 residues pruned to eliminate duplicates Z: 9 14.717 1.709 0.752 0.876 1.000 0.750 CA 1.263 9 residues pruned to eliminate duplicates Z: 11 15.831 1.817 1.151 0.895 0.900 0.700 CB 1.020 11 residues pruned to eliminate duplicates Z: 16 9.454 1.579 0.787 0.485 0.867 0.467 CA 1.013 14 residues pruned to eliminate duplicates Z: 8 5.757 1.528 0.290 0.852 1.000 0.714 CA 0.817 8 residues pruned to eliminate duplicates Z: 19 27.604 1.920 0.895 0.947 1.000 0.389 CA 1.235 19 residues pruned to eliminate duplicates Z: 6 11.052 1.801 0.724 0.809 1.000 0.400 CB 1.217 6 residues pruned to eliminate duplicates Z: 21 23.664 1.915 0.656 0.904 1.000 0.700 CA 1.188 21 residues pruned to eliminate duplicates Z: 45 34.254 1.899 0.892 0.625 0.955 0.727 CB 1.339 45 residues pruned to eliminate duplicates Z: 17 26.758 1.886 1.172 0.916 0.938 0.250 CA 1.230 17 residues pruned to eliminate duplicates Z: 12 11.006 1.860 0.922 0.535 0.727 0.455 CA 1.233 12 residues pruned to eliminate duplicates Z: 21 16.796 1.973 0.811 0.430 0.850 0.450 CB 1.330 31 residues pruned to eliminate duplicates Z: 14 12.134 1.866 0.790 0.904 0.923 0.538 CA 0.777 14 residues pruned to eliminate duplicates Z: 11 13.767 2.014 0.804 0.516 1.000 0.500 CB 1.180 14 residues pruned to eliminate duplicates Z: 10 16.694 2.003 0.877 0.516 0.889 0.444 CA 1.639 Z: 32 17.278 1.847 0.782 0.429 0.839 0.419 CA 1.210 32 residues pruned to eliminate duplicates Z: 34 27.121 1.895 0.860 0.598 0.939 0.636 CA 1.299 34 residues pruned to eliminate duplicates Z: 41 30.933 1.903 1.039 0.611 0.925 0.550 CA 1.226 41 residues pruned to eliminate duplicates Z: 18 29.214 2.092 0.886 0.931 0.941 0.647 CA 1.334 18 residues pruned to eliminate duplicates Z: 13 5.992 1.706 0.434 0.294 0.750 0.417 CB 1.188 45 residues pruned to eliminate duplicates Z: 8 7.853 1.720 0.432 0.820 0.857 0.571 CB 1.065 Z: 12 13.168 1.703 0.364 0.890 1.000 0.909 CA 1.230 12 residues pruned to eliminate duplicates Z: 22 16.618 1.648 0.842 0.587 1.000 0.714 CA 1.099 23 residues pruned to eliminate duplicates Z: 29 22.584 1.864 1.011 0.588 0.929 0.571 CB 1.127 29 residues pruned to eliminate duplicates Z: 13 13.127 1.872 0.441 0.920 1.000 0.833 CA 0.990 13 residues pruned to eliminate duplicates Z: 20 23.433 1.997 0.782 0.939 0.895 0.737 CA 1.173 20 residues pruned to eliminate duplicates Z: 14 3.690 1.402 0.306 0.227 0.692 0.308 CB 1.111 Z: 46 32.044 1.913 0.887 0.643 0.933 0.622 CB 1.240 46 residues pruned to eliminate duplicates Z: 8 12.833 1.921 0.445 0.898 1.000 0.429 CA 1.249 8 residues pruned to eliminate duplicates Z: 12 16.885 1.778 0.703 0.929 1.000 0.727 CB 1.177 12 residues pruned to eliminate duplicates Z: 14 17.183 1.764 0.757 0.923 0.923 0.462 CB 1.170 11 residues pruned to eliminate duplicates Z: 18 19.481 2.022 0.493 0.926 0.941 0.882 CA 1.166 18 residues pruned to eliminate duplicates Z: 12 15.254 1.828 0.472 0.922 1.000 0.727 CB 1.202 25 residues pruned to eliminate duplicates Z: 10 18.280 1.936 0.685 0.908 1.000 0.667 CA 1.327 10 residues pruned to eliminate duplicates Z: 10 4.170 1.584 0.106 0.397 0.778 0.556 CB 1.138 Z: 15 17.963 1.753 0.797 0.876 0.929 0.500 CA 1.193 15 residues pruned to eliminate duplicates Z: 9 7.279 1.733 0.928 0.573 0.750 0.625 CB 0.958 Z: 10 4.888 1.616 0.774 0.219 0.778 0.444 CA 1.016 Z: 10 4.762 1.441 0.828 0.376 0.778 0.556 CB 0.884 7 residues pruned to eliminate duplicates Z: 8 8.541 1.674 0.384 0.872 1.000 0.571 CA 1.015 Z: 12 4.715 1.532 0.096 0.378 0.818 0.364 CB 1.179 Z: 19 29.014 2.039 0.830 0.920 1.000 0.833 CA 1.290 19 residues pruned to eliminate duplicates Z: 13 12.378 1.806 0.877 0.470 0.833 0.417 CA 1.305 13 residues pruned to eliminate duplicates Z: 20 22.313 1.872 0.852 0.848 1.000 0.737 CA 1.096 20 residues pruned to eliminate duplicates Z: 12 16.939 1.970 0.879 0.890 0.818 0.364 CB 1.213 14 residues pruned to eliminate duplicates Z: 11 8.065 1.541 0.761 0.550 0.800 0.400 CB 1.119 8 residues pruned to eliminate duplicates Z: 15 23.331 1.979 0.743 0.922 0.929 0.786 CA 1.369 15 residues pruned to eliminate duplicates Z: 6 5.291 1.719 0.266 0.696 0.800 0.600 CB 1.137 Z: 15 17.440 1.757 0.805 0.917 1.000 0.786 CA 1.037 15 residues pruned to eliminate duplicates Z: 8 11.949 1.776 0.857 0.738 0.857 0.429 CA 1.291 8 residues pruned to eliminate duplicates Z: 11 14.197 1.687 0.748 0.912 1.000 0.300 CB 1.079 10 residues pruned to eliminate duplicates Z: 9 3.130 1.414 0.506 0.350 0.875 0.500 CB 0.698 8 residues pruned to eliminate duplicates Z: 6 5.001 1.523 0.238 0.803 1.000 0.800 CA 0.911 6 residues pruned to eliminate duplicates Z: 14 17.960 1.903 0.779 0.928 1.000 0.846 CA 1.031 14 residues pruned to eliminate duplicates Z: 11 17.636 1.978 1.167 0.606 0.800 0.700 CA 1.471 12 residues pruned to eliminate duplicates Z: 53 34.681 1.971 0.860 0.561 0.904 0.692 CB 1.368 53 residues pruned to eliminate duplicates Z: 11 16.202 1.813 0.943 0.903 0.900 0.300 CB 1.152 11 residues pruned to eliminate duplicates Z: 8 3.658 1.661 0.388 0.212 0.714 0.429 CA 1.180 8 residues pruned to eliminate duplicates Z: 9 7.465 1.593 1.015 0.626 0.750 0.625 CA 0.974 9 residues pruned to eliminate duplicates Z: 28 17.926 1.764 0.795 0.492 0.889 0.704 CA 1.235 28 residues pruned to eliminate duplicates Z: 17 16.371 1.913 0.974 0.520 0.812 0.562 CA 1.308 10 residues pruned to eliminate duplicates Z: 13 17.043 1.887 0.555 0.938 1.000 0.750 CA 1.165 12 residues pruned to eliminate duplicates Z: 8 9.811 1.636 0.864 0.656 0.857 0.714 CB 1.227 Z: 17 23.017 1.891 1.046 0.803 0.938 0.500 CA 1.217 17 residues pruned to eliminate duplicates Z: 8 13.374 1.890 0.678 0.592 1.000 0.571 CB 1.459 8 residues pruned to eliminate duplicates Z: 20 23.550 1.958 0.690 0.925 1.000 0.684 CA 1.146 20 residues pruned to eliminate duplicates Z: 15 7.631 1.878 0.438 0.276 0.786 0.286 CA 1.239 15 residues pruned to eliminate duplicates Z: 10 7.196 1.594 0.084 0.610 1.000 0.889 C 1.251 7 residues pruned to eliminate duplicates Z: 6 6.693 1.901 0.307 0.664 1.000 0.800 CB 1.035 6 residues pruned to eliminate duplicates Z: 6 6.646 1.697 0.410 0.812 0.800 0.400 CA 1.183 6 residues pruned to eliminate duplicates Z: 9 4.006 1.820 0.228 0.436 0.750 0.500 CB 0.903 9 residues pruned to eliminate duplicates Z: 6 6.910 1.465 0.681 0.798 1.000 1.000 CA 0.967 7 residues pruned to eliminate duplicates Z: 6 6.388 1.364 0.659 0.811 1.000 1.000 CB 0.964 5 residues pruned to eliminate duplicates Z: 11 14.323 1.818 1.030 0.711 0.900 0.800 CB 1.127 11 residues pruned to eliminate duplicates Z: 14 9.999 1.791 0.596 0.893 0.923 0.769 CA 0.755 14 residues pruned to eliminate duplicates Z: 8 5.001 1.757 0.595 0.244 0.857 0.429 CB 1.057 Z: 6 9.207 1.745 1.324 0.469 0.800 0.800 CB 1.310 6 residues pruned to eliminate duplicates Z: 10 12.219 1.883 0.694 0.539 1.000 0.556 CA 1.230 10 residues pruned to eliminate duplicates Z: 44 35.134 1.992 0.858 0.604 0.977 0.605 CB 1.342 45 residues pruned to eliminate duplicates Z: 6 3.164 1.404 -0.054 0.575 1.000 1.000 C 0.990 Z: 32 29.572 1.977 1.002 0.711 0.839 0.613 CB 1.321 32 residues pruned to eliminate duplicates Z: 21 18.138 1.882 0.568 0.848 0.900 0.850 CA 1.133 8 residues pruned to eliminate duplicates Z: 19 19.525 1.892 0.574 0.881 0.944 0.444 CA 1.185 19 residues pruned to eliminate duplicates Z: 7 3.798 1.450 0.386 0.370 0.833 0.500 CA 1.065 Z: 15 9.629 1.754 0.754 0.474 0.714 0.429 CA 1.203 15 residues pruned to eliminate duplicates Z: 21 22.207 1.868 0.736 0.846 0.950 0.750 CA 1.198 21 residues pruned to eliminate duplicates Z: 8 8.098 1.631 0.252 0.712 1.000 0.857 CB 1.236 8 residues pruned to eliminate duplicates Z: 20 28.507 1.958 0.783 0.906 1.000 0.789 CA 1.333 21 residues pruned to eliminate duplicates Z: 38 28.591 1.998 0.836 0.599 0.865 0.459 CA 1.349 58 residues pruned to eliminate duplicates Z: 7 11.998 1.707 1.387 0.714 0.833 0.833 CA 1.188 7 residues pruned to eliminate duplicates Z: 10 5.646 1.511 0.750 0.404 0.778 0.444 CA 1.012 Z: 14 13.617 1.807 0.534 0.884 0.923 0.692 CA 1.066 14 residues pruned to eliminate duplicates Z: 8 9.050 1.750 0.694 0.596 0.857 0.714 N 1.228 7 residues pruned to eliminate duplicates Z: 26 20.181 1.959 0.728 0.665 0.920 0.600 CB 1.112 25 residues pruned to eliminate duplicates Z: 9 2.695 1.540 0.164 0.212 0.625 0.375 CB 1.195 Z: 37 39.927 1.948 0.977 0.705 0.972 0.722 CA 1.475 37 residues pruned to eliminate duplicates Z: 10 8.477 1.544 0.402 0.560 1.000 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 13 8.056 1.724 0.391 0.514 0.833 0.417 CA 1.148 13 residues pruned to eliminate duplicates Z: 11 15.456 1.897 0.765 0.914 1.000 0.800 CA 1.032 11 residues pruned to eliminate duplicates Z: 11 13.340 1.865 0.426 0.913 0.900 0.800 CB 1.247 11 residues pruned to eliminate duplicates Z: 19 19.556 1.929 0.553 0.952 1.000 0.944 CA 1.060 19 residues pruned to eliminate duplicates Z: 7 3.788 1.523 0.664 0.248 0.667 0.333 CB 1.223 Z: 20 22.545 1.864 0.856 0.867 0.842 0.263 CA 1.298 20 residues pruned to eliminate duplicates Z: 29 23.419 1.816 0.783 0.671 0.929 0.750 CA 1.256 29 residues pruned to eliminate duplicates Z: 18 22.035 1.964 0.703 0.932 1.000 0.824 CA 1.115 18 residues pruned to eliminate duplicates Z: 14 20.906 1.770 0.890 0.925 1.000 0.385 CA 1.216 15 residues pruned to eliminate duplicates Z: 7 2.295 1.584 -0.044 0.318 0.833 0.333 CA 0.908 7 residues pruned to eliminate duplicates Z: 20 24.917 1.915 0.713 0.896 0.947 0.684 CA 1.317 Z: 23 20.942 1.869 0.784 0.736 0.909 0.545 CB 1.191 23 residues pruned to eliminate duplicates Z: 15 7.273 1.504 0.875 0.385 0.857 0.571 CB 0.909 15 residues pruned to eliminate duplicates Z: 6 2.960 1.425 -0.159 0.532 1.000 0.800 C 1.071 Z: 19 32.186 2.024 0.846 0.929 1.000 0.556 CA 1.421 19 residues pruned to eliminate duplicates Z: 7 5.556 1.496 0.517 0.438 1.000 0.667 N 1.066 Z: 7 9.186 1.496 0.783 0.671 1.000 0.500 N 1.201 6 1.861 1.214 0.890 0.100 0.600 0.200 CA 1.008 ? Z: 17 28.854 2.057 0.867 0.918 0.938 0.500 CA 1.413 18 residues pruned to eliminate duplicates Z: 8 11.234 1.747 0.812 0.667 0.857 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 63 36.011 1.951 0.838 0.613 0.935 0.597 CB 1.225 113 residues pruned to eliminate duplicates Z: 10 6.489 1.770 0.510 0.267 0.667 0.444 O 1.582 10 residues pruned to eliminate duplicates Z: 6 3.388 1.523 -0.011 0.777 1.000 0.800 CB 0.787 6 residues pruned to eliminate duplicates Z: 15 19.670 1.817 0.792 0.909 1.000 0.714 CA 1.146 15 residues pruned to eliminate duplicates Z: 30 17.685 1.781 0.911 0.421 0.862 0.483 CA 1.215 Z: 7 3.505 1.737 0.130 0.569 0.833 0.833 CB 0.819 7 residues pruned to eliminate duplicates Z: 10 10.360 1.773 0.275 0.906 0.889 0.778 CB 1.223 10 residues pruned to eliminate duplicates Z: 18 14.657 1.829 0.776 0.593 0.882 0.412 CB 1.135 18 residues pruned to eliminate duplicates Z: 7 5.586 1.593 0.179 0.769 0.833 0.500 CB 1.148 7 residues pruned to eliminate duplicates Z: 8 10.455 1.593 0.505 0.733 1.000 1.000 CB 1.337 9 residues pruned to eliminate duplicates Z: 23 26.548 1.946 0.683 0.816 0.955 0.682 CA 1.376 16 residues pruned to eliminate duplicates Z: 14 13.099 1.876 0.478 0.898 0.923 0.769 CA 1.015 14 residues pruned to eliminate duplicates Z: 21 12.076 1.626 0.618 0.395 0.950 0.400 CB 1.207 17 residues pruned to eliminate duplicates Z: 14 5.740 1.666 0.338 0.328 0.846 0.385 CA 1.019 14 residues pruned to eliminate duplicates Z: 28 17.771 1.828 0.778 0.586 0.889 0.481 CB 1.091 17 residues pruned to eliminate duplicates Z: 7 13.039 1.765 0.899 0.716 1.000 0.833 CB 1.306 7 residues pruned to eliminate duplicates Z: 11 11.101 1.935 0.707 0.426 0.800 0.400 CA 1.434 11 residues pruned to eliminate duplicates Z: 12 13.304 1.694 0.541 0.835 1.000 0.727 CB 1.151 11 residues pruned to eliminate duplicates Z: 12 12.412 1.785 0.361 0.875 1.000 0.545 CB 1.120 12 residues pruned to eliminate duplicates Z: 16 21.217 1.825 0.840 0.913 0.933 0.400 CA 1.237 16 residues pruned to eliminate duplicates Z: 12 4.118 1.495 0.330 0.355 0.636 0.636 N 1.147 311 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 83 D: 11 E: 6 F: 61 G: 10 H: 9 I: 48 J: 60 CC for partial structure against native data = 42.18 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.343, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.489, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.499, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.510, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.515, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2329 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 450 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 37.594 2.161 1.030 0.936 1.000 0.647 CA 1.447 B: 61 39.668 2.084 0.846 0.637 0.883 0.617 CB 1.326 C: 20 33.104 2.145 0.865 0.934 0.947 0.579 CA 1.397 20 residues pruned to eliminate duplicates D: 35 28.983 2.053 0.640 0.628 0.912 0.706 CA 1.435 31 residues pruned to eliminate duplicates E: 58 50.050 2.154 0.888 0.658 0.947 0.649 CB 1.485 18 residues pruned to eliminate duplicates F: 31 41.285 2.139 1.066 0.717 0.900 0.633 CA 1.558 30 residues pruned to eliminate duplicates G: 20 35.160 2.128 1.036 0.911 0.947 0.684 CA 1.392 20 residues pruned to eliminate duplicates H: 59 46.943 2.103 0.889 0.669 0.948 0.672 CB 1.400 65 residues pruned to eliminate duplicates I: 20 32.733 2.111 1.057 0.890 0.895 0.421 CA 1.390 20 residues pruned to eliminate duplicates J: 61 46.537 2.069 0.840 0.675 0.950 0.667 CA 1.414 K: 49 39.959 2.108 0.848 0.614 0.938 0.750 CB 1.419 49 residues pruned to eliminate duplicates L: 18 22.724 1.958 0.664 0.875 0.941 0.647 CA 1.307 18 residues pruned to eliminate duplicates M: 59 51.954 2.156 0.862 0.673 0.983 0.690 CB 1.474 59 residues pruned to eliminate duplicates N: 13 24.661 2.117 1.004 0.930 1.000 0.750 CA 1.174 13 residues pruned to eliminate duplicates O: 64 48.359 2.033 0.946 0.656 0.968 0.667 CA 1.376 61 residues pruned to eliminate duplicates P: 70 46.000 2.006 0.825 0.645 0.957 0.580 CA 1.381 64 residues pruned to eliminate duplicates Q: 13 21.424 1.976 0.579 0.929 1.000 0.750 CA 1.387 R: 20 21.205 1.909 0.546 0.881 1.000 0.526 CA 1.194 S: 21 21.415 1.990 0.497 0.896 1.000 0.750 CA 1.152 21 residues pruned to eliminate duplicates T: 20 28.226 2.071 0.763 0.901 0.947 0.579 CA 1.336 20 residues pruned to eliminate duplicates U: 14 9.743 1.763 0.466 0.340 0.846 0.385 CA 1.472 12 residues pruned to eliminate duplicates V: 7 2.796 1.635 -0.049 0.389 0.667 0.500 N 1.238 W: 20 26.301 2.024 0.739 0.889 0.947 0.789 CA 1.303 20 residues pruned to eliminate duplicates X: 20 33.987 2.094 1.073 0.890 1.000 0.737 CA 1.292 20 residues pruned to eliminate duplicates Y: 63 45.905 2.065 0.895 0.647 0.919 0.645 CA 1.413 63 residues pruned to eliminate duplicates Z: 19 26.754 2.013 1.042 0.884 0.833 0.556 CA 1.330 19 residues pruned to eliminate duplicates Z: 13 22.489 1.948 0.670 0.900 1.000 0.750 CA 1.425 13 residues pruned to eliminate duplicates Z: 46 44.870 2.112 0.970 0.663 0.956 0.622 CA 1.447 45 residues pruned to eliminate duplicates Z: 21 29.489 2.023 0.724 0.927 1.000 0.850 CA 1.325 21 residues pruned to eliminate duplicates Z: 10 6.076 1.594 0.877 0.444 0.778 0.444 CA 0.922 Z: 20 30.687 2.112 0.940 0.906 0.895 0.632 CA 1.366 20 residues pruned to eliminate duplicates Z: 60 41.324 2.013 0.717 0.634 0.949 0.475 CA 1.446 33 residues pruned to eliminate duplicates Z: 20 25.638 2.069 0.567 0.905 1.000 0.947 CA 1.292 20 residues pruned to eliminate duplicates Z: 20 32.586 2.101 0.788 0.914 1.000 0.684 CA 1.407 20 residues pruned to eliminate duplicates Z: 20 27.059 2.080 0.600 0.898 0.947 0.684 CA 1.409 20 residues pruned to eliminate duplicates Z: 61 47.397 2.071 0.953 0.689 0.933 0.667 CA 1.363 61 residues pruned to eliminate duplicates Z: 9 6.988 1.695 0.790 0.228 1.000 0.375 CA 1.118 5 residues pruned to eliminate duplicates Z: 14 24.132 1.989 1.074 0.903 1.000 0.615 CA 1.156 14 residues pruned to eliminate duplicates Z: 14 22.644 1.992 0.804 0.906 1.000 0.846 CA 1.243 14 residues pruned to eliminate duplicates Z: 33 31.847 1.975 0.804 0.695 0.938 0.594 CA 1.410 34 residues pruned to eliminate duplicates Z: 20 30.088 2.081 0.844 0.909 0.947 0.632 CA 1.347 20 residues pruned to eliminate duplicates Z: 20 19.700 1.864 0.433 0.898 1.000 0.789 CA 1.210 20 residues pruned to eliminate duplicates Z: 58 43.656 2.004 0.806 0.660 0.982 0.579 CB 1.401 58 residues pruned to eliminate duplicates Z: 16 22.235 1.844 0.999 0.906 1.000 0.800 CA 1.108 16 residues pruned to eliminate duplicates Z: 9 6.229 1.674 0.521 0.431 0.875 0.500 CA 1.061 9 residues pruned to eliminate duplicates Z: 15 23.675 2.003 0.741 0.923 1.000 0.643 CA 1.275 15 residues pruned to eliminate duplicates Z: 16 16.825 1.831 0.841 0.775 0.867 0.733 CA 1.166 16 residues pruned to eliminate duplicates Z: 16 20.240 1.896 0.565 0.875 1.000 0.867 CA 1.280 16 residues pruned to eliminate duplicates Z: 13 21.409 2.058 0.864 0.617 1.000 0.500 CA 1.442 10 residues pruned to eliminate duplicates Z: 13 15.156 1.936 0.595 0.842 0.917 0.750 CA 1.152 13 residues pruned to eliminate duplicates Z: 14 31.473 2.053 1.026 0.901 1.000 0.615 CA 1.497 14 residues pruned to eliminate duplicates Z: 20 28.467 2.003 0.964 0.914 0.947 0.579 CA 1.240 20 residues pruned to eliminate duplicates Z: 8 12.971 1.970 0.572 0.723 0.857 0.714 CA 1.510 8 residues pruned to eliminate duplicates Z: 14 21.671 2.031 0.859 0.846 0.923 0.769 CA 1.282 14 residues pruned to eliminate duplicates Z: 11 12.893 1.808 0.693 0.638 1.000 0.700 CB 1.170 Z: 57 43.417 2.016 0.893 0.656 0.929 0.571 CB 1.416 57 residues pruned to eliminate duplicates Z: 45 41.330 2.126 0.884 0.663 0.932 0.705 CB 1.436 46 residues pruned to eliminate duplicates Z: 14 25.995 2.042 0.851 0.881 1.000 0.692 CA 1.382 14 residues pruned to eliminate duplicates Z: 20 30.053 2.101 0.977 0.887 0.895 0.632 CA 1.338 20 residues pruned to eliminate duplicates Z: 57 41.373 2.081 0.757 0.637 0.946 0.607 CB 1.404 57 residues pruned to eliminate duplicates Z: 20 19.306 1.964 0.369 0.918 1.000 1.000 CA 1.162 20 residues pruned to eliminate duplicates Z: 19 31.866 2.017 0.982 0.940 0.944 0.778 CA 1.382 19 residues pruned to eliminate duplicates Z: 20 26.633 1.990 0.768 0.891 0.947 0.474 CA 1.318 20 residues pruned to eliminate duplicates Z: 10 10.191 1.662 0.476 0.724 1.000 0.444 CA 1.131 Z: 13 13.187 1.820 0.833 0.578 0.917 0.583 CB 1.154 Z: 6 4.371 1.438 0.238 0.679 1.000 0.800 CB 0.931 Z: 20 22.593 2.070 0.474 0.892 0.947 0.789 CA 1.288 20 residues pruned to eliminate duplicates Z: 7 4.816 1.712 0.549 0.245 0.833 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 20 26.098 2.042 0.604 0.894 1.000 0.684 CA 1.311 20 residues pruned to eliminate duplicates Z: 14 21.362 2.067 0.822 0.849 0.923 0.615 CA 1.263 14 residues pruned to eliminate duplicates Z: 62 51.538 2.131 0.902 0.639 0.967 0.607 CB 1.478 63 residues pruned to eliminate duplicates Z: 59 43.995 2.124 0.826 0.668 0.879 0.724 CB 1.451 58 residues pruned to eliminate duplicates Z: 15 17.276 1.943 0.616 0.933 1.000 0.929 CA 1.027 15 residues pruned to eliminate duplicates Z: 19 27.914 1.921 0.784 0.934 0.944 0.444 CA 1.418 19 residues pruned to eliminate duplicates Z: 42 28.645 1.980 0.739 0.607 0.902 0.512 CB 1.301 42 residues pruned to eliminate duplicates Z: 40 30.267 2.007 0.681 0.635 0.923 0.641 CB 1.371 40 residues pruned to eliminate duplicates Z: 20 20.249 1.992 0.422 0.921 1.000 0.895 CA 1.154 20 residues pruned to eliminate duplicates Z: 19 14.100 1.810 0.998 0.490 0.833 0.556 CB 1.114 19 residues pruned to eliminate duplicates Z: 58 50.780 2.144 0.884 0.673 0.965 0.719 CA 1.472 58 residues pruned to eliminate duplicates Z: 19 25.440 2.097 0.574 0.888 0.944 0.889 CA 1.386 19 residues pruned to eliminate duplicates Z: 48 39.056 2.072 0.841 0.595 0.936 0.532 CB 1.456 48 residues pruned to eliminate duplicates Z: 62 52.256 2.150 0.945 0.635 0.984 0.672 CB 1.434 61 residues pruned to eliminate duplicates Z: 13 16.920 1.983 0.532 0.935 1.000 0.750 CA 1.121 13 residues pruned to eliminate duplicates Z: 20 30.599 1.914 0.849 0.876 0.947 0.421 CA 1.522 20 residues pruned to eliminate duplicates Z: 20 29.523 2.090 0.742 0.921 1.000 0.789 CA 1.310 20 residues pruned to eliminate duplicates Z: 20 16.491 1.884 0.404 0.863 0.895 0.684 CA 1.174 20 residues pruned to eliminate duplicates Z: 15 20.778 1.966 0.582 0.900 1.000 0.429 CA 1.275 15 residues pruned to eliminate duplicates Z: 31 37.502 2.001 0.978 0.759 1.000 0.633 CA 1.375 32 residues pruned to eliminate duplicates Z: 14 13.540 1.988 0.753 0.411 0.923 0.615 CB 1.282 14 residues pruned to eliminate duplicates Z: 27 24.958 2.012 0.881 0.636 0.885 0.577 CB 1.287 28 residues pruned to eliminate duplicates Z: 13 24.396 1.947 0.691 0.934 1.000 0.583 CB 1.492 12 residues pruned to eliminate duplicates Z: 27 13.868 1.862 0.732 0.358 0.769 0.500 CB 1.278 22 residues pruned to eliminate duplicates Z: 16 23.424 1.972 0.995 0.866 0.867 0.200 CA 1.298 16 residues pruned to eliminate duplicates Z: 22 25.549 1.939 0.660 0.894 0.952 0.762 CA 1.304 22 residues pruned to eliminate duplicates Z: 59 48.412 2.132 0.852 0.660 0.966 0.586 CA 1.437 59 residues pruned to eliminate duplicates Z: 20 22.719 1.879 0.858 0.878 0.842 0.474 CA 1.286 20 residues pruned to eliminate duplicates Z: 9 9.859 1.884 0.520 0.589 1.000 0.750 CB 1.117 9 residues pruned to eliminate duplicates Z: 81 39.836 1.986 0.845 0.586 0.887 0.588 CB 1.261 145 residues pruned to eliminate duplicates Z: 56 42.803 2.004 0.752 0.676 0.964 0.636 CA 1.451 56 residues pruned to eliminate duplicates Z: 46 43.067 2.102 0.927 0.640 0.956 0.689 CA 1.455 46 residues pruned to eliminate duplicates Z: 14 19.516 2.009 0.548 0.925 0.923 0.769 CA 1.322 14 residues pruned to eliminate duplicates Z: 18 25.709 1.958 0.610 0.915 1.000 0.529 CA 1.397 18 residues pruned to eliminate duplicates Z: 39 28.577 1.916 0.762 0.620 0.947 0.658 CA 1.294 39 residues pruned to eliminate duplicates Z: 9 12.182 1.783 0.949 0.611 0.875 0.750 N 1.276 Z: 15 23.750 1.988 0.859 0.946 1.000 0.643 CA 1.188 15 residues pruned to eliminate duplicates Z: 7 4.830 1.705 0.482 0.306 0.833 0.333 CA 1.161 7 residues pruned to eliminate duplicates Z: 11 9.767 1.747 0.752 0.528 0.900 0.600 CB 1.091 Z: 14 24.817 1.863 0.810 0.908 1.000 0.692 CB 1.449 14 residues pruned to eliminate duplicates Z: 8 9.455 1.904 0.253 0.876 0.857 0.714 CA 1.270 Z: 57 42.900 2.017 0.777 0.664 0.946 0.696 CA 1.452 57 residues pruned to eliminate duplicates Z: 14 18.034 2.015 0.755 0.907 0.846 0.231 CB 1.188 14 residues pruned to eliminate duplicates Z: 15 24.845 1.906 0.986 0.875 1.000 0.429 CB 1.276 15 residues pruned to eliminate duplicates Z: 9 6.281 1.751 -0.017 0.745 1.000 0.750 CB 1.036 Z: 13 22.601 1.972 0.588 0.936 1.000 0.833 CA 1.450 13 residues pruned to eliminate duplicates Z: 34 28.392 2.052 0.671 0.624 0.909 0.455 CB 1.410 34 residues pruned to eliminate duplicates Z: 18 17.880 2.001 0.250 0.939 1.000 0.765 CA 1.205 18 residues pruned to eliminate duplicates Z: 22 28.749 1.919 1.045 0.870 0.952 0.524 CA 1.225 22 residues pruned to eliminate duplicates Z: 20 26.771 2.029 0.761 0.874 0.947 0.368 CA 1.321 20 residues pruned to eliminate duplicates Z: 20 30.635 2.123 0.790 0.935 0.947 0.789 CA 1.360 20 residues pruned to eliminate duplicates Z: 49 39.107 2.144 0.854 0.597 0.917 0.729 CB 1.412 49 residues pruned to eliminate duplicates Z: 10 9.532 1.745 0.817 0.574 0.778 0.556 N 1.199 Z: 32 25.707 1.935 0.890 0.624 0.903 0.710 CB 1.244 32 residues pruned to eliminate duplicates Z: 8 4.094 1.683 -0.212 0.621 0.857 0.571 CB 1.214 7 residues pruned to eliminate duplicates Z: 22 25.663 1.947 0.676 0.873 0.952 0.381 CA 1.313 Z: 9 24.564 2.112 1.327 0.681 1.000 0.875 CB 1.496 Z: 61 43.594 2.073 0.858 0.657 0.950 0.617 CB 1.330 39 residues pruned to eliminate duplicates Z: 14 22.033 1.936 0.937 0.919 1.000 0.538 CA 1.149 14 residues pruned to eliminate duplicates Z: 19 23.367 1.939 0.589 0.931 1.000 0.944 CA 1.249 19 residues pruned to eliminate duplicates Z: 59 50.116 2.080 1.005 0.681 0.948 0.586 CB 1.409 61 residues pruned to eliminate duplicates Z: 11 15.554 2.103 0.441 0.876 0.900 0.400 CB 1.311 11 residues pruned to eliminate duplicates Z: 22 23.096 2.046 0.800 0.657 0.952 0.762 CB 1.242 22 residues pruned to eliminate duplicates Z: 19 24.569 2.063 0.634 0.884 1.000 0.778 CA 1.242 19 residues pruned to eliminate duplicates Z: 16 14.726 1.889 0.800 0.472 0.867 0.533 CA 1.327 16 residues pruned to eliminate duplicates Z: 24 16.479 1.871 0.607 0.542 0.870 0.565 CB 1.262 15 residues pruned to eliminate duplicates Z: 9 10.061 1.823 0.556 0.670 0.750 0.750 CB 1.429 9 residues pruned to eliminate duplicates Z: 21 24.588 2.120 0.707 0.680 0.950 0.750 CB 1.355 21 residues pruned to eliminate duplicates Z: 14 27.864 2.054 0.922 0.916 1.000 0.538 CB 1.383 14 residues pruned to eliminate duplicates Z: 6 6.436 1.669 0.955 0.645 0.800 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 13 22.960 1.958 0.686 0.935 1.000 0.583 CA 1.399 13 residues pruned to eliminate duplicates Z: 10 8.810 1.760 0.497 0.519 1.000 0.444 CA 1.093 10 residues pruned to eliminate duplicates Z: 6 10.389 1.647 0.675 0.869 1.000 0.800 CA 1.231 Z: 34 38.512 2.082 0.943 0.745 0.939 0.667 CA 1.417 34 residues pruned to eliminate duplicates Z: 15 10.443 1.812 0.590 0.421 0.714 0.500 CA 1.472 13 residues pruned to eliminate duplicates Z: 37 27.875 1.924 0.814 0.608 0.944 0.472 CB 1.272 37 residues pruned to eliminate duplicates Z: 12 20.039 1.948 0.662 0.923 0.909 0.545 CA 1.443 12 residues pruned to eliminate duplicates Z: 19 29.696 2.116 0.837 0.914 0.889 0.444 CA 1.432 19 residues pruned to eliminate duplicates Z: 19 28.761 1.928 0.818 0.934 0.944 0.556 CB 1.429 19 residues pruned to eliminate duplicates Z: 31 32.901 1.975 0.757 0.741 1.000 0.567 CA 1.396 31 residues pruned to eliminate duplicates Z: 13 24.864 2.089 0.654 0.904 1.000 0.583 CA 1.479 13 residues pruned to eliminate duplicates Z: 33 28.772 2.059 0.911 0.636 0.875 0.594 CB 1.300 33 residues pruned to eliminate duplicates Z: 10 9.383 1.823 0.518 0.361 0.889 0.667 CB 1.476 10 residues pruned to eliminate duplicates Z: 20 26.735 1.980 1.023 0.881 0.947 0.368 CA 1.170 20 residues pruned to eliminate duplicates Z: 20 27.853 2.022 0.900 0.913 0.895 0.474 CA 1.316 20 residues pruned to eliminate duplicates Z: 59 42.037 2.075 0.842 0.591 0.948 0.672 CB 1.396 59 residues pruned to eliminate duplicates Z: 10 13.485 2.064 0.762 0.673 0.889 0.667 CA 1.186 10 residues pruned to eliminate duplicates Z: 13 8.386 1.623 0.435 0.433 0.917 0.417 CA 1.216 Z: 13 14.489 1.857 0.824 0.465 1.000 0.417 CB 1.280 14 residues pruned to eliminate duplicates Z: 13 15.393 1.831 0.628 0.508 1.000 0.500 CB 1.478 15 residues pruned to eliminate duplicates Z: 11 19.331 2.141 0.853 0.906 0.800 0.500 CB 1.370 12 residues pruned to eliminate duplicates Z: 7 7.361 1.605 1.585 0.602 0.667 0.667 N 0.986 Z: 14 22.498 2.068 0.856 0.854 0.846 0.769 CA 1.419 14 residues pruned to eliminate duplicates Z: 18 25.004 2.013 0.625 0.928 0.941 0.647 CA 1.379 18 residues pruned to eliminate duplicates Z: 12 13.151 1.925 0.845 0.332 0.909 0.545 CA 1.475 12 residues pruned to eliminate duplicates Z: 17 21.166 2.013 0.600 0.925 0.875 0.625 CA 1.318 17 residues pruned to eliminate duplicates Z: 13 15.885 1.918 0.618 0.831 0.917 0.750 CB 1.211 13 residues pruned to eliminate duplicates Z: 7 5.681 1.739 0.632 0.539 0.833 0.667 CA 0.944 Z: 20 27.446 2.039 0.746 0.931 1.000 0.684 CA 1.235 20 residues pruned to eliminate duplicates Z: 52 28.991 1.967 0.701 0.577 0.843 0.588 CB 1.336 52 residues pruned to eliminate duplicates Z: 20 24.386 1.870 0.692 0.899 1.000 0.632 CA 1.264 20 residues pruned to eliminate duplicates Z: 8 7.474 1.841 0.746 0.620 0.857 0.429 N 0.916 Z: 10 11.802 1.957 0.338 0.880 0.889 0.667 CA 1.225 10 residues pruned to eliminate duplicates Z: 18 25.161 2.009 0.636 0.933 0.941 0.647 CA 1.376 18 residues pruned to eliminate duplicates Z: 20 29.204 1.871 1.201 0.903 0.947 0.368 CA 1.225 20 residues pruned to eliminate duplicates Z: 61 45.553 2.088 0.880 0.609 0.983 0.633 CB 1.374 61 residues pruned to eliminate duplicates Z: 9 7.928 1.603 0.612 0.816 1.000 0.625 CA 0.824 9 residues pruned to eliminate duplicates Z: 13 24.426 2.061 0.976 0.607 1.000 0.750 CA 1.564 13 residues pruned to eliminate duplicates Z: 12 13.974 1.907 0.796 0.498 1.000 0.364 CA 1.233 12 residues pruned to eliminate duplicates Z: 16 12.345 1.795 0.760 0.371 1.000 0.467 CB 1.159 16 residues pruned to eliminate duplicates Z: 17 19.158 2.121 0.923 0.507 0.812 0.750 CB 1.434 17 residues pruned to eliminate duplicates Z: 13 5.400 1.600 0.313 0.383 0.833 0.500 CB 1.008 20 residues pruned to eliminate duplicates Z: 19 24.178 1.913 0.708 0.918 1.000 0.611 CA 1.230 19 residues pruned to eliminate duplicates Z: 11 21.443 2.160 0.914 0.903 0.900 0.300 CB 1.299 11 residues pruned to eliminate duplicates Z: 38 38.646 2.066 1.016 0.651 0.946 0.676 CA 1.400 38 residues pruned to eliminate duplicates Z: 7 7.449 1.764 0.817 0.732 0.667 0.500 CA 1.155 7 residues pruned to eliminate duplicates Z: 23 25.667 1.846 0.913 0.860 0.909 0.773 CA 1.254 23 residues pruned to eliminate duplicates Z: 62 51.014 2.135 0.901 0.661 0.967 0.623 CA 1.433 62 residues pruned to eliminate duplicates Z: 13 13.899 1.911 0.361 0.892 0.833 0.250 CB 1.330 13 residues pruned to eliminate duplicates Z: 12 23.262 2.009 0.713 0.933 1.000 0.727 CA 1.422 12 residues pruned to eliminate duplicates Z: 42 30.751 1.978 0.844 0.544 0.927 0.512 CB 1.361 42 residues pruned to eliminate duplicates Z: 21 22.249 1.986 0.528 0.897 1.000 0.750 CA 1.173 21 residues pruned to eliminate duplicates Z: 14 22.237 2.010 0.722 0.910 1.000 0.462 CB 1.264 14 residues pruned to eliminate duplicates Z: 16 21.744 1.842 1.212 0.614 0.933 0.733 CB 1.325 Z: 13 27.438 1.990 0.891 0.928 1.000 0.583 CA 1.474 13 residues pruned to eliminate duplicates Z: 58 41.811 2.009 0.811 0.671 0.912 0.614 CB 1.426 58 residues pruned to eliminate duplicates Z: 13 23.660 1.968 0.726 0.908 1.000 0.833 CA 1.428 13 residues pruned to eliminate duplicates Z: 20 28.333 2.062 0.970 0.860 0.895 0.421 CB 1.315 20 residues pruned to eliminate duplicates Z: 21 20.374 1.940 0.598 0.833 0.900 0.800 CA 1.225 21 residues pruned to eliminate duplicates Z: 14 26.689 2.031 1.002 0.931 1.000 0.462 CA 1.272 14 residues pruned to eliminate duplicates Z: 20 22.320 2.070 0.398 0.920 1.000 0.842 CA 1.246 20 residues pruned to eliminate duplicates Z: 15 20.626 1.947 0.596 0.915 1.000 0.786 CB 1.253 15 residues pruned to eliminate duplicates Z: 7 9.264 1.804 0.507 0.830 1.000 0.833 CA 1.046 7 residues pruned to eliminate duplicates Z: 8 10.904 1.760 0.823 0.736 1.000 0.714 CA 1.039 8 residues pruned to eliminate duplicates Z: 13 8.562 1.627 0.631 0.516 0.833 0.500 CA 1.100 13 residues pruned to eliminate duplicates Z: 6 6.767 1.539 0.788 0.732 1.000 0.600 CA 0.893 6 residues pruned to eliminate duplicates Z: 8 17.367 1.872 1.345 0.750 1.000 0.857 CB 1.197 9 residues pruned to eliminate duplicates Z: 19 25.866 2.017 0.753 0.917 0.944 0.611 CA 1.288 19 residues pruned to eliminate duplicates Z: 15 9.336 1.690 0.529 0.441 0.857 0.571 CA 1.198 14 residues pruned to eliminate duplicates Z: 45 39.228 2.096 0.874 0.632 0.955 0.682 CA 1.394 45 residues pruned to eliminate duplicates Z: 8 8.145 1.739 0.408 0.570 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 7 13.452 1.689 1.161 0.794 1.000 0.833 CA 1.162 7 residues pruned to eliminate duplicates Z: 14 24.589 2.066 0.882 0.924 1.000 0.769 CA 1.232 14 residues pruned to eliminate duplicates Z: 19 20.134 2.069 0.390 0.922 0.944 0.833 CA 1.229 19 residues pruned to eliminate duplicates Z: 15 24.754 1.995 0.723 0.948 1.000 0.929 CA 1.329 15 residues pruned to eliminate duplicates Z: 13 18.511 1.958 0.364 0.918 1.000 1.000 CA 1.411 13 residues pruned to eliminate duplicates Z: 16 23.156 2.071 0.560 0.926 1.000 0.800 CA 1.298 16 residues pruned to eliminate duplicates Z: 63 39.821 1.951 0.832 0.624 0.952 0.565 CB 1.324 60 residues pruned to eliminate duplicates Z: 24 20.860 1.827 1.071 0.525 0.870 0.522 CB 1.290 37 residues pruned to eliminate duplicates Z: 21 22.221 1.936 0.445 0.933 1.000 0.950 CA 1.240 21 residues pruned to eliminate duplicates Z: 11 11.798 1.730 0.712 0.532 1.000 0.500 CA 1.221 Z: 19 9.736 1.750 0.473 0.380 0.778 0.222 CA 1.301 19 residues pruned to eliminate duplicates Z: 8 5.296 1.674 0.157 0.476 0.857 0.571 CA 1.235 Z: 20 28.314 2.121 0.750 0.896 0.947 0.842 CA 1.323 20 residues pruned to eliminate duplicates Z: 8 11.258 1.877 0.801 0.579 0.857 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 11 6.135 1.853 0.568 0.393 0.600 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 67 46.661 2.013 0.868 0.649 0.939 0.621 CB 1.415 67 residues pruned to eliminate duplicates Z: 6 6.208 1.647 0.190 0.775 1.000 1.000 CB 1.111 6 residues pruned to eliminate duplicates Z: 6 5.182 1.641 0.958 0.297 0.800 0.600 CB 1.131 Z: 20 26.643 2.100 0.681 0.892 0.947 0.789 CA 1.313 20 residues pruned to eliminate duplicates Z: 13 20.384 1.964 0.956 0.888 0.917 0.500 CB 1.204 13 residues pruned to eliminate duplicates Z: 46 46.247 2.094 0.989 0.673 0.956 0.622 CA 1.476 46 residues pruned to eliminate duplicates Z: 13 19.668 1.918 0.643 0.913 0.917 0.500 CA 1.391 13 residues pruned to eliminate duplicates Z: 14 12.117 1.770 0.869 0.504 0.846 0.615 CB 1.196 15 residues pruned to eliminate duplicates Z: 15 6.743 1.632 0.122 0.509 0.929 0.643 CB 1.051 Z: 20 12.547 1.777 0.831 0.428 0.842 0.526 CB 1.132 33 residues pruned to eliminate duplicates Z: 14 16.710 1.838 0.936 0.864 0.923 0.615 CB 1.034 13 residues pruned to eliminate duplicates Z: 20 33.468 2.102 0.879 0.924 1.000 0.737 CA 1.366 20 residues pruned to eliminate duplicates Z: 61 48.989 2.148 0.875 0.639 0.933 0.550 CB 1.477 61 residues pruned to eliminate duplicates Z: 10 7.757 1.601 0.086 0.794 1.000 0.667 CA 1.150 10 residues pruned to eliminate duplicates Z: 13 15.463 1.963 0.383 0.905 1.000 0.750 CA 1.170 13 residues pruned to eliminate duplicates Z: 49 39.307 2.100 0.934 0.618 0.875 0.667 CB 1.428 49 residues pruned to eliminate duplicates Z: 8 8.405 1.725 0.288 0.832 1.000 0.714 CB 1.073 8 residues pruned to eliminate duplicates Z: 9 13.360 1.726 0.928 0.750 1.000 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 40 40.234 2.114 0.839 0.681 0.949 0.692 CA 1.479 41 residues pruned to eliminate duplicates Z: 20 28.159 2.087 0.753 0.906 1.000 0.789 CA 1.255 20 residues pruned to eliminate duplicates Z: 7 11.412 1.764 0.772 0.637 1.000 0.667 CA 1.311 6 residues pruned to eliminate duplicates Z: 48 39.841 2.113 0.739 0.630 0.936 0.702 CB 1.495 48 residues pruned to eliminate duplicates Z: 21 24.276 2.046 0.875 0.644 0.900 0.600 CB 1.374 21 residues pruned to eliminate duplicates Z: 19 30.236 2.082 0.846 0.905 0.944 0.500 CA 1.398 19 residues pruned to eliminate duplicates Z: 57 43.231 2.108 0.825 0.661 0.946 0.589 CB 1.367 57 residues pruned to eliminate duplicates Z: 20 31.345 2.109 0.755 0.935 1.000 0.789 CA 1.354 20 residues pruned to eliminate duplicates Z: 17 6.487 1.578 0.429 0.538 0.812 0.625 CB 0.853 11 residues pruned to eliminate duplicates Z: 6 4.739 1.572 0.483 0.541 1.000 0.800 CA 0.873 Z: 16 16.142 1.840 0.869 0.490 0.933 0.533 CA 1.312 16 residues pruned to eliminate duplicates Z: 21 22.962 2.052 0.659 0.888 0.900 0.800 CA 1.207 21 residues pruned to eliminate duplicates Z: 13 19.085 1.875 0.836 0.851 1.000 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 19 24.636 2.034 0.715 0.891 0.889 0.611 CA 1.347 19 residues pruned to eliminate duplicates Z: 40 32.450 1.980 0.938 0.588 0.949 0.564 CB 1.312 40 residues pruned to eliminate duplicates Z: 9 6.194 1.531 0.307 0.634 0.875 0.875 CA 1.103 6 residues pruned to eliminate duplicates Z: 28 31.559 2.037 0.965 0.643 1.000 0.519 CA 1.328 28 residues pruned to eliminate duplicates Z: 8 10.152 1.729 0.922 0.620 0.857 0.714 CA 1.203 8 residues pruned to eliminate duplicates Z: 20 27.187 2.082 0.805 0.901 0.895 0.579 CA 1.324 20 residues pruned to eliminate duplicates Z: 20 12.378 1.961 0.654 0.309 0.737 0.368 CB 1.469 20 residues pruned to eliminate duplicates Z: 12 5.210 1.817 0.465 0.291 0.727 0.545 CB 1.027 12 residues pruned to eliminate duplicates Z: 20 28.067 2.059 0.766 0.894 0.947 0.632 CA 1.340 20 residues pruned to eliminate duplicates Z: 11 6.817 1.747 -0.136 0.602 1.000 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 9 5.004 1.627 0.453 0.581 0.625 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 20 21.521 1.960 0.700 0.862 0.789 0.421 CA 1.378 20 residues pruned to eliminate duplicates Z: 15 17.172 1.995 0.362 0.940 1.000 0.929 CA 1.173 15 residues pruned to eliminate duplicates Z: 50 37.436 1.950 0.772 0.666 0.939 0.633 CB 1.415 47 residues pruned to eliminate duplicates Z: 12 11.351 1.812 0.606 0.524 1.000 0.727 CA 1.148 Z: 20 27.600 2.069 0.993 0.865 0.842 0.526 CA 1.335 20 residues pruned to eliminate duplicates Z: 52 41.979 2.015 1.090 0.705 0.902 0.608 CB 1.284 52 residues pruned to eliminate duplicates Z: 9 6.107 1.593 0.204 0.532 0.875 0.625 CB 1.247 6 residues pruned to eliminate duplicates Z: 20 16.342 1.846 0.307 0.904 1.000 0.684 CA 1.107 20 residues pruned to eliminate duplicates Z: 22 20.605 1.987 0.577 0.647 1.000 0.333 CB 1.251 22 residues pruned to eliminate duplicates Z: 20 32.855 2.083 0.961 0.919 0.947 0.526 CA 1.372 20 residues pruned to eliminate duplicates Z: 8 7.002 1.813 0.688 0.584 0.714 0.714 CA 1.117 8 residues pruned to eliminate duplicates Z: 7 2.114 1.381 1.285 0.378 0.500 0.500 CB 0.623 Z: 6 3.119 1.525 0.087 0.475 0.800 0.400 CB 1.079 Z: 42 34.605 2.054 0.891 0.639 0.927 0.707 CA 1.318 42 residues pruned to eliminate duplicates Z: 23 15.349 1.716 0.821 0.441 0.864 0.591 CB 1.289 21 residues pruned to eliminate duplicates Z: 6 5.531 1.977 0.290 0.418 0.800 0.400 CB 1.321 6 residues pruned to eliminate duplicates Z: 49 37.816 2.058 0.784 0.678 0.917 0.500 CB 1.377 49 residues pruned to eliminate duplicates Z: 38 31.516 1.974 0.748 0.635 0.919 0.676 CA 1.440 38 residues pruned to eliminate duplicates Z: 36 34.198 1.928 0.887 0.691 0.943 0.571 CA 1.414 36 residues pruned to eliminate duplicates Z: 17 11.544 1.805 0.426 0.395 0.938 0.625 CB 1.336 17 residues pruned to eliminate duplicates Z: 21 21.604 1.973 0.632 0.875 0.950 0.900 CA 1.148 21 residues pruned to eliminate duplicates Z: 19 22.431 1.922 0.708 0.901 0.944 0.778 CA 1.217 19 residues pruned to eliminate duplicates Z: 9 12.843 1.615 0.781 0.879 1.000 0.875 CB 1.145 5 residues pruned to eliminate duplicates Z: 21 34.292 1.992 1.005 0.924 0.950 0.550 CB 1.419 21 residues pruned to eliminate duplicates Z: 62 41.156 2.074 0.864 0.582 0.918 0.574 CB 1.372 62 residues pruned to eliminate duplicates Z: 11 10.469 1.970 0.060 0.896 1.000 0.900 CA 1.136 11 residues pruned to eliminate duplicates Z: 7 4.530 1.910 -0.056 0.479 1.000 0.667 CB 1.048 7 residues pruned to eliminate duplicates Z: 6 6.408 1.552 0.314 0.850 1.000 0.600 CB 1.041 5 residues pruned to eliminate duplicates Z: 44 39.377 2.098 0.938 0.661 0.907 0.814 CA 1.403 44 residues pruned to eliminate duplicates Z: 8 7.929 1.791 0.366 0.531 1.000 0.714 CA 1.188 8 residues pruned to eliminate duplicates Z: 53 35.264 2.000 0.845 0.577 0.885 0.654 CB 1.390 53 residues pruned to eliminate duplicates Z: 8 7.760 1.784 0.494 0.647 1.000 0.571 N 0.959 7 residues pruned to eliminate duplicates Z: 10 9.116 1.754 0.513 0.506 0.889 0.556 CA 1.280 10 residues pruned to eliminate duplicates Z: 10 10.323 1.653 1.313 0.671 0.889 0.778 CB 0.865 9 residues pruned to eliminate duplicates Z: 28 19.979 1.767 0.792 0.544 0.852 0.593 CB 1.365 31 residues pruned to eliminate duplicates Z: 19 15.623 1.871 0.734 0.460 0.889 0.556 CB 1.330 19 residues pruned to eliminate duplicates Z: 13 9.442 1.766 0.518 0.474 0.833 0.500 CA 1.253 13 residues pruned to eliminate duplicates Z: 10 4.232 1.588 0.151 0.505 0.889 0.444 CB 0.864 Z: 6 5.290 1.573 0.329 0.837 1.000 0.600 CB 0.846 6 residues pruned to eliminate duplicates Z: 49 40.096 2.077 0.846 0.637 0.938 0.604 CB 1.415 49 residues pruned to eliminate duplicates Z: 14 14.418 1.847 0.618 0.821 0.923 0.615 CA 1.098 14 residues pruned to eliminate duplicates Z: 10 4.837 1.527 0.222 0.385 0.889 0.556 CB 1.099 10 residues pruned to eliminate duplicates Z: 22 15.940 1.916 0.568 0.694 0.857 0.524 CB 1.131 22 residues pruned to eliminate duplicates Z: 14 18.093 1.994 0.868 0.557 0.923 0.462 CA 1.381 14 residues pruned to eliminate duplicates Z: 19 25.601 2.038 0.924 0.879 0.889 0.389 CA 1.256 19 residues pruned to eliminate duplicates Z: 13 11.431 1.838 0.482 0.564 0.917 0.667 CA 1.242 20 residues pruned to eliminate duplicates Z: 60 49.179 2.134 0.841 0.656 0.966 0.593 CB 1.460 60 residues pruned to eliminate duplicates Z: 15 17.987 1.799 0.805 0.496 1.000 0.571 CB 1.486 15 residues pruned to eliminate duplicates Z: 31 26.678 1.956 0.966 0.619 0.867 0.467 CB 1.306 31 residues pruned to eliminate duplicates Z: 8 13.714 2.012 0.678 0.754 0.857 0.571 CA 1.428 8 residues pruned to eliminate duplicates Z: 16 5.087 1.399 0.502 0.367 0.867 0.533 CB 0.833 Z: 18 18.386 1.928 0.612 0.583 0.941 0.706 CA 1.408 18 residues pruned to eliminate duplicates Z: 22 23.239 1.977 0.810 0.738 0.905 0.667 CB 1.265 22 residues pruned to eliminate duplicates Z: 6 2.381 1.338 0.508 0.363 0.600 0.600 N 1.020 Z: 16 9.143 1.753 0.719 0.347 0.800 0.533 CB 1.156 16 residues pruned to eliminate duplicates Z: 11 22.149 1.977 1.004 0.706 1.000 0.700 CA 1.466 11 residues pruned to eliminate duplicates Z: 7 6.789 1.687 0.306 0.734 0.833 0.500 CA 1.223 6 residues pruned to eliminate duplicates Z: 10 14.954 2.048 0.803 0.585 1.000 0.889 CB 1.244 12 residues pruned to eliminate duplicates Z: 18 16.149 1.861 0.829 0.660 0.941 0.588 CB 1.055 18 residues pruned to eliminate duplicates Z: 19 21.820 1.941 0.710 0.870 0.944 0.556 CA 1.198 19 residues pruned to eliminate duplicates Z: 11 6.277 1.701 0.551 0.438 0.900 0.500 CB 0.892 11 residues pruned to eliminate duplicates Z: 9 6.280 1.824 0.428 0.434 0.875 0.500 CB 1.042 6 residues pruned to eliminate duplicates Z: 18 14.777 1.898 0.732 0.642 0.882 0.647 CB 1.083 18 residues pruned to eliminate duplicates Z: 8 7.027 1.618 0.709 0.692 1.000 0.571 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 7.182 1.620 0.432 0.843 1.000 0.800 CA 1.031 6 residues pruned to eliminate duplicates Z: 10 2.896 1.474 0.456 0.237 0.889 0.444 CB 0.687 Z: 14 19.443 1.950 0.964 0.530 1.000 0.846 CA 1.367 14 residues pruned to eliminate duplicates Z: 8 9.948 1.975 1.008 0.370 0.857 0.429 CA 1.271 11 residues pruned to eliminate duplicates Z: 7 7.094 1.623 0.174 0.818 1.000 0.500 CA 1.153 7 residues pruned to eliminate duplicates Z: 7 4.282 1.519 0.743 0.543 0.833 0.667 CB 0.759 Z: 7 3.489 1.644 -0.150 0.580 1.000 0.500 CB 0.943 Using tripeptides from previous cycle as seeds Z: 8 11.991 1.945 0.610 0.722 1.000 0.857 CA 1.185 8 residues pruned to eliminate duplicates Z: 11 12.011 1.836 0.667 0.746 0.900 0.800 CA 1.107 11 residues pruned to eliminate duplicates Z: 7 7.060 1.766 0.797 0.688 1.000 0.333 CA 0.765 7 residues pruned to eliminate duplicates Z: 8 13.281 1.904 1.005 0.685 1.000 0.571 CB 1.110 8 residues pruned to eliminate duplicates Z: 10 10.448 1.805 1.006 0.621 0.778 0.667 CA 1.103 10 residues pruned to eliminate duplicates Z: 11 10.464 1.797 0.698 0.647 0.900 0.600 CA 1.051 11 residues pruned to eliminate duplicates Z: 12 11.531 1.676 0.828 0.636 0.909 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 13 16.181 1.816 1.038 0.430 1.000 0.417 CA 1.357 10 residues pruned to eliminate duplicates Z: 6 2.236 1.196 0.525 0.411 1.000 0.200 CA 0.602 6 residues pruned to eliminate duplicates Z: 14 10.675 1.747 0.871 0.445 0.923 0.385 CA 1.039 14 residues pruned to eliminate duplicates Z: 13 11.888 1.770 0.838 0.531 0.917 0.500 CA 1.116 13 residues pruned to eliminate duplicates Z: 20 19.662 2.084 0.566 0.666 0.947 0.737 CB 1.252 20 residues pruned to eliminate duplicates Z: 59 39.956 2.001 0.653 0.644 0.966 0.707 CB 1.435 59 residues pruned to eliminate duplicates Z: 21 18.340 2.000 0.631 0.585 0.850 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 57 40.825 2.024 0.652 0.646 0.964 0.607 CB 1.476 57 residues pruned to eliminate duplicates Z: 59 34.991 2.010 0.660 0.609 0.897 0.569 CB 1.385 59 residues pruned to eliminate duplicates Z: 20 27.324 2.071 0.737 0.683 1.000 0.474 CB 1.472 20 residues pruned to eliminate duplicates Z: 13 22.510 1.954 0.931 0.939 0.917 0.750 CA 1.305 13 residues pruned to eliminate duplicates Z: 28 26.373 1.957 0.820 0.593 0.963 0.444 CB 1.354 28 residues pruned to eliminate duplicates Z: 30 23.024 2.010 0.734 0.599 0.931 0.483 CB 1.198 30 residues pruned to eliminate duplicates Z: 59 41.654 1.987 0.792 0.666 0.931 0.672 CB 1.415 59 residues pruned to eliminate duplicates Z: 23 22.339 1.984 0.728 0.650 0.909 0.636 CB 1.330 23 residues pruned to eliminate duplicates Z: 57 44.487 2.033 0.787 0.676 0.982 0.696 CB 1.417 57 residues pruned to eliminate duplicates Z: 60 41.228 1.979 0.817 0.617 0.966 0.661 CB 1.383 60 residues pruned to eliminate duplicates Z: 17 19.535 1.920 0.703 0.689 0.938 0.438 CA 1.340 17 residues pruned to eliminate duplicates Z: 29 22.338 1.967 0.807 0.579 0.929 0.571 CB 1.185 29 residues pruned to eliminate duplicates Z: 58 42.210 2.019 0.839 0.652 0.947 0.579 CB 1.379 58 residues pruned to eliminate duplicates Z: 58 39.546 2.004 0.723 0.660 0.930 0.561 CA 1.406 58 residues pruned to eliminate duplicates Z: 22 20.602 2.009 0.577 0.621 1.000 0.571 CB 1.266 22 residues pruned to eliminate duplicates Z: 64 46.540 2.043 0.860 0.640 0.937 0.714 CB 1.444 119 residues pruned to eliminate duplicates Z: 6 3.272 1.799 0.483 0.343 0.800 0.200 CB 0.813 6 residues pruned to eliminate duplicates Z: 59 40.280 2.004 0.839 0.650 0.897 0.552 CB 1.393 59 residues pruned to eliminate duplicates Z: 28 24.351 2.048 0.818 0.604 0.889 0.519 CB 1.283 28 residues pruned to eliminate duplicates Z: 59 40.575 2.014 0.717 0.657 0.948 0.672 CB 1.405 59 residues pruned to eliminate duplicates Z: 56 43.025 2.017 0.825 0.659 0.964 0.636 CB 1.411 58 residues pruned to eliminate duplicates Z: 21 19.360 1.953 0.402 0.833 0.950 0.700 CA 1.249 21 residues pruned to eliminate duplicates Z: 60 39.857 2.019 0.703 0.637 0.932 0.542 CB 1.425 59 residues pruned to eliminate duplicates Z: 19 17.611 1.899 0.479 0.887 0.944 0.778 CA 1.128 19 residues pruned to eliminate duplicates Z: 60 39.236 2.002 0.736 0.644 0.949 0.627 CB 1.353 60 residues pruned to eliminate duplicates Z: 35 28.642 1.987 0.660 0.633 0.971 0.588 CA 1.354 35 residues pruned to eliminate duplicates Z: 36 34.643 2.004 0.754 0.695 0.971 0.771 CA 1.436 36 residues pruned to eliminate duplicates Z: 57 42.966 2.010 0.845 0.658 0.946 0.571 CB 1.412 57 residues pruned to eliminate duplicates Z: 36 29.861 1.935 0.860 0.645 0.914 0.571 CB 1.339 36 residues pruned to eliminate duplicates Z: 49 37.755 1.959 0.704 0.696 0.979 0.521 CA 1.394 48 residues pruned to eliminate duplicates Z: 19 25.030 1.933 0.863 0.890 0.944 0.500 CA 1.248 19 residues pruned to eliminate duplicates Z: 57 39.653 1.986 0.809 0.663 0.893 0.429 CB 1.420 57 residues pruned to eliminate duplicates Z: 27 27.108 1.948 0.858 0.723 0.885 0.500 CA 1.359 27 residues pruned to eliminate duplicates Z: 57 42.228 2.021 0.860 0.666 0.929 0.625 CB 1.387 57 residues pruned to eliminate duplicates Z: 44 37.654 2.027 0.826 0.702 0.907 0.512 CB 1.423 44 residues pruned to eliminate duplicates Z: 47 38.275 1.975 0.824 0.692 0.957 0.587 CB 1.374 47 residues pruned to eliminate duplicates Z: 57 45.869 2.029 0.851 0.674 0.982 0.500 CB 1.416 57 residues pruned to eliminate duplicates Z: 58 40.400 2.024 0.746 0.645 0.912 0.544 CB 1.450 58 residues pruned to eliminate duplicates Z: 56 46.422 2.035 0.881 0.685 0.945 0.545 CB 1.459 56 residues pruned to eliminate duplicates Z: 59 44.795 2.025 0.896 0.621 0.966 0.603 CB 1.415 59 residues pruned to eliminate duplicates Z: 50 34.897 1.984 0.799 0.578 0.918 0.633 CB 1.411 50 residues pruned to eliminate duplicates Z: 57 47.466 2.042 0.898 0.684 0.964 0.696 CB 1.433 57 residues pruned to eliminate duplicates Z: 36 26.830 1.900 0.844 0.609 0.857 0.543 CB 1.362 36 residues pruned to eliminate duplicates Z: 65 46.498 2.036 0.808 0.633 0.938 0.656 CB 1.486 65 residues pruned to eliminate duplicates Z: 33 30.432 1.976 0.765 0.693 1.000 0.781 CA 1.293 33 residues pruned to eliminate duplicates Z: 58 39.918 1.967 0.751 0.662 0.947 0.614 CB 1.394 58 residues pruned to eliminate duplicates Z: 68 47.170 2.019 0.869 0.628 0.940 0.582 CA 1.440 68 residues pruned to eliminate duplicates Z: 57 44.256 2.008 0.766 0.661 0.982 0.518 CB 1.462 57 residues pruned to eliminate duplicates Z: 69 45.221 2.012 0.852 0.593 0.926 0.647 CB 1.453 69 residues pruned to eliminate duplicates Z: 66 47.758 2.021 0.811 0.632 0.969 0.646 CB 1.475 66 residues pruned to eliminate duplicates Z: 64 48.106 2.045 0.861 0.640 0.952 0.635 CB 1.467 64 residues pruned to eliminate duplicates Z: 68 47.871 2.007 0.909 0.615 0.910 0.582 CA 1.504 68 residues pruned to eliminate duplicates Z: 68 48.184 2.025 0.918 0.617 0.925 0.582 CB 1.466 68 residues pruned to eliminate duplicates Z: 37 48.001 2.125 1.052 0.760 0.972 0.806 CB 1.498 37 residues pruned to eliminate duplicates Z: 49 37.004 2.098 0.792 0.598 0.896 0.625 CB 1.444 49 residues pruned to eliminate duplicates Z: 69 42.603 2.061 0.784 0.612 0.926 0.632 CA 1.364 69 residues pruned to eliminate duplicates Z: 58 47.104 2.105 0.920 0.682 0.947 0.614 CB 1.378 58 residues pruned to eliminate duplicates Z: 59 41.761 2.064 0.827 0.621 0.931 0.586 CB 1.392 59 residues pruned to eliminate duplicates Z: 63 40.216 2.075 0.843 0.617 0.903 0.694 CB 1.324 63 residues pruned to eliminate duplicates Z: 18 11.806 1.912 0.770 0.330 0.824 0.706 CB 1.238 18 residues pruned to eliminate duplicates Z: 61 45.051 2.108 0.999 0.665 0.900 0.617 CB 1.316 Z: 8 4.956 1.358 0.284 0.542 1.000 0.571 N 1.031 5 residues pruned to eliminate duplicates Z: 71 44.489 2.017 0.878 0.575 0.943 0.614 CB 1.385 153 residues pruned to eliminate duplicates Z: 18 15.492 1.839 0.750 0.412 0.882 0.412 CA 1.450 18 residues pruned to eliminate duplicates Z: 17 14.426 1.923 0.676 0.492 0.812 0.562 CB 1.388 17 residues pruned to eliminate duplicates Z: 76 53.424 2.063 0.955 0.640 0.960 0.613 CB 1.398 83 residues pruned to eliminate duplicates Z: 18 16.327 1.913 0.747 0.465 0.882 0.471 CA 1.392 18 residues pruned to eliminate duplicates Z: 14 16.747 1.970 0.732 0.595 0.923 0.462 CA 1.346 14 residues pruned to eliminate duplicates Z: 13 20.422 2.064 0.891 0.614 1.000 0.583 CA 1.356 13 residues pruned to eliminate duplicates Z: 13 21.693 2.063 0.961 0.620 1.000 0.583 CA 1.382 13 residues pruned to eliminate duplicates Z: 14 22.273 1.987 1.031 0.640 1.000 0.538 CA 1.342 14 residues pruned to eliminate duplicates Z: 16 15.550 1.924 0.703 0.477 0.933 0.533 CA 1.343 16 residues pruned to eliminate duplicates Z: 16 15.999 1.843 0.819 0.472 0.933 0.600 CA 1.358 16 residues pruned to eliminate duplicates Z: 15 13.804 1.843 0.977 0.530 0.857 0.571 CA 1.147 15 residues pruned to eliminate duplicates Z: 15 18.146 1.879 0.773 0.564 0.929 0.500 CA 1.474 15 residues pruned to eliminate duplicates Z: 13 10.369 1.801 0.520 0.523 0.917 0.500 CA 1.166 13 residues pruned to eliminate duplicates Z: 11 11.674 1.933 0.369 0.616 0.900 0.700 CA 1.390 11 residues pruned to eliminate duplicates Z: 12 11.891 1.872 0.464 0.629 0.909 0.636 CB 1.275 12 residues pruned to eliminate duplicates Z: 17 9.256 1.688 0.617 0.505 0.875 0.500 CA 0.963 17 residues pruned to eliminate duplicates Z: 18 9.634 1.680 0.585 0.454 0.765 0.471 CB 1.203 18 residues pruned to eliminate duplicates Z: 13 12.850 1.868 0.757 0.515 0.750 0.500 CA 1.485 13 residues pruned to eliminate duplicates Z: 15 9.662 1.727 0.531 0.447 0.857 0.571 CA 1.203 15 residues pruned to eliminate duplicates Z: 12 13.135 1.938 0.552 0.521 0.818 0.545 CB 1.577 12 residues pruned to eliminate duplicates Z: 11 12.293 1.951 0.544 0.488 0.900 0.400 CB 1.450 11 residues pruned to eliminate duplicates Z: 8 8.637 1.630 0.484 0.648 1.000 0.857 CA 1.176 8 residues pruned to eliminate duplicates Z: 10 5.223 1.530 0.974 0.361 0.667 0.444 CA 1.004 10 residues pruned to eliminate duplicates Z: 11 3.905 1.413 0.564 0.486 0.700 0.600 CA 0.810 10 residues pruned to eliminate duplicates Z: 7 6.041 1.549 0.694 0.812 1.000 0.667 CA 0.716 7 residues pruned to eliminate duplicates Z: 15 20.123 2.083 0.871 0.707 1.000 0.571 CA 1.143 15 residues pruned to eliminate duplicates Z: 62 47.359 2.126 0.821 0.650 0.984 0.738 CB 1.385 62 residues pruned to eliminate duplicates Z: 59 48.722 2.168 0.873 0.656 0.914 0.621 CB 1.491 59 residues pruned to eliminate duplicates Z: 21 29.401 2.166 0.981 0.626 1.000 0.600 CB 1.360 21 residues pruned to eliminate duplicates Z: 25 28.744 2.091 0.941 0.561 1.000 0.583 CA 1.363 25 residues pruned to eliminate duplicates Z: 61 51.589 2.154 0.904 0.642 0.983 0.650 CB 1.446 61 residues pruned to eliminate duplicates Z: 28 34.072 2.096 1.006 0.602 0.963 0.519 CB 1.470 28 residues pruned to eliminate duplicates Z: 33 24.005 2.041 0.778 0.487 0.938 0.594 CA 1.264 33 residues pruned to eliminate duplicates Z: 61 49.021 2.140 0.827 0.642 0.967 0.667 CA 1.465 61 residues pruned to eliminate duplicates Z: 61 53.107 2.145 1.002 0.645 0.967 0.567 CB 1.442 61 residues pruned to eliminate duplicates Z: 59 48.861 2.138 0.871 0.654 0.931 0.655 CB 1.493 59 residues pruned to eliminate duplicates Z: 59 54.173 2.156 1.005 0.648 0.948 0.638 CA 1.511 61 residues pruned to eliminate duplicates Z: 15 24.855 2.047 0.984 0.852 1.000 0.714 CA 1.210 15 residues pruned to eliminate duplicates Z: 21 29.613 2.166 0.887 0.660 1.000 0.550 CB 1.397 21 residues pruned to eliminate duplicates Z: 23 25.332 2.081 0.691 0.549 1.000 0.364 CA 1.463 23 residues pruned to eliminate duplicates Z: 60 42.057 2.106 0.916 0.554 0.949 0.593 CB 1.357 60 residues pruned to eliminate duplicates Z: 59 49.719 2.153 0.883 0.661 0.948 0.690 CB 1.463 59 residues pruned to eliminate duplicates Z: 61 50.050 2.144 0.917 0.652 0.950 0.667 CA 1.436 61 residues pruned to eliminate duplicates Z: 61 47.629 2.140 0.852 0.623 0.967 0.667 CA 1.430 59 residues pruned to eliminate duplicates Z: 7 6.190 1.904 0.495 0.326 0.833 0.333 CA 1.290 7 residues pruned to eliminate duplicates Z: 62 46.956 2.111 0.849 0.613 0.967 0.541 CB 1.431 62 residues pruned to eliminate duplicates Z: 59 48.466 2.142 0.878 0.650 0.931 0.741 CB 1.477 59 residues pruned to eliminate duplicates Z: 49 39.530 2.111 0.887 0.593 0.938 0.542 CB 1.397 49 residues pruned to eliminate duplicates Z: 59 51.963 2.152 0.897 0.660 0.983 0.603 CB 1.465 59 residues pruned to eliminate duplicates Z: 61 45.402 2.143 0.832 0.609 0.917 0.550 CB 1.469 61 residues pruned to eliminate duplicates Z: 36 36.171 2.135 0.867 0.660 0.914 0.600 CA 1.446 36 residues pruned to eliminate duplicates Z: 62 42.127 2.112 0.801 0.611 0.885 0.557 CB 1.442 62 residues pruned to eliminate duplicates Z: 52 36.498 2.083 0.845 0.569 0.922 0.588 CB 1.350 52 residues pruned to eliminate duplicates Z: 43 36.677 2.015 0.949 0.585 0.952 0.548 CA 1.394 43 residues pruned to eliminate duplicates Z: 59 49.711 2.144 0.895 0.651 0.931 0.603 CB 1.498 59 residues pruned to eliminate duplicates Z: 62 52.870 2.140 0.977 0.638 0.967 0.656 CB 1.453 61 residues pruned to eliminate duplicates Z: 20 29.935 2.100 0.941 0.872 0.842 0.474 CA 1.459 20 residues pruned to eliminate duplicates Z: 60 47.475 2.120 0.950 0.642 0.915 0.492 CB 1.430 60 residues pruned to eliminate duplicates Z: 59 53.629 2.150 0.975 0.665 0.948 0.586 CA 1.501 59 residues pruned to eliminate duplicates Z: 60 49.130 2.145 0.985 0.635 0.932 0.661 CB 1.419 60 residues pruned to eliminate duplicates Z: 51 36.803 2.075 0.927 0.562 0.900 0.620 CB 1.362 51 residues pruned to eliminate duplicates Z: 54 44.461 2.112 0.960 0.649 0.906 0.623 CA 1.418 54 residues pruned to eliminate duplicates Z: 56 50.999 2.146 0.947 0.685 0.964 0.673 CA 1.441 57 residues pruned to eliminate duplicates Z: 20 29.415 2.092 0.958 0.901 0.947 0.789 CA 1.241 20 residues pruned to eliminate duplicates Z: 61 51.413 2.153 0.941 0.636 0.950 0.650 CA 1.472 61 residues pruned to eliminate duplicates Z: 61 47.299 2.143 0.869 0.620 0.950 0.483 CB 1.433 61 residues pruned to eliminate duplicates Z: 19 37.006 2.175 1.018 0.932 0.944 0.833 CA 1.470 19 residues pruned to eliminate duplicates Z: 62 47.306 2.118 0.954 0.620 0.918 0.639 CB 1.424 62 residues pruned to eliminate duplicates Z: 60 49.790 2.152 0.892 0.628 0.966 0.559 CB 1.461 60 residues pruned to eliminate duplicates Z: 62 49.834 2.144 0.947 0.633 0.918 0.557 CB 1.469 62 residues pruned to eliminate duplicates Z: 62 46.577 2.144 0.894 0.601 0.902 0.541 CA 1.480 61 residues pruned to eliminate duplicates Z: 6 2.958 1.455 0.817 0.230 0.800 0.200 C 0.857 6 residues pruned to eliminate duplicates Z: 61 50.044 2.136 0.904 0.610 0.983 0.467 CB 1.455 62 residues pruned to eliminate duplicates Z: 6 3.420 1.641 0.492 0.349 0.800 0.400 CA 0.920 Z: 6 8.396 1.752 0.774 0.479 1.000 0.800 CA 1.234 Z: 8 7.636 1.698 0.472 0.711 0.857 0.429 CA 1.112 5 residues pruned to eliminate duplicates Z: 8 7.356 1.673 0.100 0.692 1.000 0.286 CB 1.268 6 residues pruned to eliminate duplicates Z: 8 6.719 1.673 0.169 0.759 1.000 0.143 CB 1.031 8 residues pruned to eliminate duplicates Z: 18 8.059 1.595 0.447 0.425 0.765 0.412 N 1.197 10 residues pruned to eliminate duplicates Z: 8 8.555 1.752 0.353 0.799 0.857 0.714 CA 1.225 8 residues pruned to eliminate duplicates Z: 12 11.361 1.714 0.506 0.630 0.909 0.364 CA 1.292 18 residues pruned to eliminate duplicates Z: 8 11.637 1.803 0.377 0.820 1.000 0.429 CA 1.343 8 residues pruned to eliminate duplicates Z: 9 9.809 1.685 0.335 0.642 1.000 0.875 CB 1.349 10 residues pruned to eliminate duplicates Z: 9 8.227 1.603 0.341 0.566 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 8 8.948 1.699 0.327 0.574 1.000 0.714 CA 1.397 8 residues pruned to eliminate duplicates Z: 8 5.825 1.528 0.445 0.706 0.714 0.571 CA 1.158 7 residues pruned to eliminate duplicates Z: 7 6.965 1.697 0.020 0.795 1.000 0.833 CB 1.268 7 residues pruned to eliminate duplicates Z: 9 10.076 1.633 0.556 0.764 1.000 0.750 CA 1.109 9 residues pruned to eliminate duplicates Z: 7 8.001 1.566 0.434 0.781 1.000 0.500 CA 1.135 7 residues pruned to eliminate duplicates Z: 13 18.125 1.971 0.754 0.893 0.917 0.667 CB 1.184 14 residues pruned to eliminate duplicates Z: 62 43.418 2.084 0.934 0.616 0.885 0.656 CB 1.396 62 residues pruned to eliminate duplicates Z: 14 18.976 1.943 1.074 0.707 1.000 0.231 CA 1.082 14 residues pruned to eliminate duplicates Z: 16 14.795 1.800 0.910 0.604 0.867 0.267 CB 1.161 16 residues pruned to eliminate duplicates Z: 56 42.943 2.068 0.857 0.655 0.982 0.618 CB 1.329 56 residues pruned to eliminate duplicates Z: 58 39.869 2.088 0.763 0.601 0.930 0.579 CB 1.401 58 residues pruned to eliminate duplicates Z: 57 45.429 2.132 0.851 0.633 0.946 0.661 CB 1.435 57 residues pruned to eliminate duplicates Z: 22 18.938 2.021 0.868 0.491 0.810 0.476 CB 1.365 22 residues pruned to eliminate duplicates Z: 32 17.437 1.973 0.671 0.416 0.839 0.419 CB 1.237 32 residues pruned to eliminate duplicates Z: 11 7.652 1.974 0.426 0.461 0.800 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 53 40.816 2.072 0.871 0.624 0.942 0.673 CB 1.378 53 residues pruned to eliminate duplicates Z: 61 45.970 2.097 0.924 0.615 0.933 0.583 CB 1.414 61 residues pruned to eliminate duplicates Z: 64 40.816 2.070 0.863 0.586 0.889 0.540 CB 1.381 63 residues pruned to eliminate duplicates Z: 58 47.912 2.130 0.957 0.656 0.947 0.649 CB 1.390 59 residues pruned to eliminate duplicates Z: 47 40.897 2.145 0.915 0.586 0.913 0.630 CA 1.480 47 residues pruned to eliminate duplicates Z: 75 47.955 2.074 0.865 0.608 0.905 0.514 CB 1.437 75 residues pruned to eliminate duplicates Z: 61 42.062 2.086 0.859 0.590 0.917 0.483 CB 1.402 61 residues pruned to eliminate duplicates Z: 48 39.519 2.106 0.909 0.585 0.915 0.660 CB 1.445 48 residues pruned to eliminate duplicates Z: 61 45.120 2.117 0.892 0.652 0.900 0.633 CB 1.403 61 residues pruned to eliminate duplicates Z: 24 19.660 2.091 0.775 0.451 0.826 0.609 CB 1.406 24 residues pruned to eliminate duplicates Z: 57 45.182 2.133 0.884 0.649 0.929 0.643 CB 1.409 57 residues pruned to eliminate duplicates Z: 15 21.486 2.077 0.995 0.497 0.929 0.643 CB 1.497 15 residues pruned to eliminate duplicates Z: 46 43.028 2.127 0.853 0.665 0.978 0.800 CB 1.429 46 residues pruned to eliminate duplicates Z: 59 43.202 2.103 0.809 0.671 0.914 0.690 CB 1.394 57 residues pruned to eliminate duplicates Z: 61 41.192 2.077 0.756 0.596 0.950 0.667 CB 1.401 61 residues pruned to eliminate duplicates Z: 39 41.392 2.127 0.982 0.658 0.947 0.763 CA 1.453 39 residues pruned to eliminate duplicates Z: 52 37.370 2.065 0.849 0.549 0.941 0.667 CB 1.388 52 residues pruned to eliminate duplicates Z: 69 41.839 2.045 0.813 0.603 0.897 0.618 CB 1.383 69 residues pruned to eliminate duplicates Z: 58 40.750 2.053 0.826 0.586 0.930 0.579 CA 1.427 58 residues pruned to eliminate duplicates Z: 70 42.545 2.039 0.863 0.587 0.913 0.551 CB 1.359 126 residues pruned to eliminate duplicates Z: 20 32.718 2.080 0.927 0.917 1.000 0.684 CA 1.321 20 residues pruned to eliminate duplicates Z: 68 43.555 2.051 0.874 0.590 0.925 0.612 CB 1.373 68 residues pruned to eliminate duplicates Z: 34 32.927 2.089 0.855 0.633 0.909 0.636 CA 1.436 34 residues pruned to eliminate duplicates Z: 58 42.680 2.067 0.896 0.637 0.912 0.579 CA 1.391 58 residues pruned to eliminate duplicates Z: 65 38.869 2.020 0.804 0.587 0.922 0.516 CB 1.330 65 residues pruned to eliminate duplicates Z: 48 39.415 2.132 0.873 0.615 0.894 0.702 CB 1.445 48 residues pruned to eliminate duplicates Z: 59 49.199 2.118 0.879 0.675 0.966 0.690 CA 1.431 59 residues pruned to eliminate duplicates Z: 59 47.934 2.095 0.879 0.671 0.948 0.776 CA 1.440 59 residues pruned to eliminate duplicates Z: 59 43.879 2.115 0.843 0.658 0.931 0.707 CB 1.370 59 residues pruned to eliminate duplicates Z: 36 32.650 2.059 0.840 0.642 0.886 0.600 CB 1.441 36 residues pruned to eliminate duplicates Z: 45 45.547 2.149 0.954 0.632 0.955 0.750 CA 1.513 45 residues pruned to eliminate duplicates Z: 58 48.354 2.124 0.887 0.673 0.947 0.579 CB 1.439 58 residues pruned to eliminate duplicates Z: 45 36.200 2.014 0.799 0.629 0.932 0.636 CB 1.432 45 residues pruned to eliminate duplicates Z: 56 47.078 2.114 0.931 0.667 0.945 0.545 CB 1.409 56 residues pruned to eliminate duplicates Z: 49 38.502 2.106 0.793 0.599 0.938 0.750 CB 1.428 49 residues pruned to eliminate duplicates Z: 50 37.513 2.081 0.736 0.663 0.918 0.551 CA 1.389 50 residues pruned to eliminate duplicates Z: 60 47.504 2.094 0.794 0.680 0.983 0.729 CB 1.419 Z: 14 20.713 2.063 0.616 0.909 1.000 0.769 CA 1.223 14 residues pruned to eliminate duplicates Z: 61 46.510 2.094 0.815 0.713 0.950 0.783 CA 1.370 60 residues pruned to eliminate duplicates Z: 15 22.197 1.885 0.847 0.925 1.000 0.786 CA 1.196 15 residues pruned to eliminate duplicates Z: 62 43.957 2.060 0.852 0.665 0.951 0.754 CA 1.331 62 residues pruned to eliminate duplicates Z: 61 49.378 2.101 0.870 0.669 0.967 0.667 CB 1.436 61 residues pruned to eliminate duplicates Z: 14 27.243 1.997 0.939 0.911 1.000 0.308 CB 1.382 14 residues pruned to eliminate duplicates Z: 30 28.988 1.988 0.955 0.653 0.897 0.621 CB 1.340 30 residues pruned to eliminate duplicates Z: 31 27.502 1.984 0.937 0.621 0.933 0.467 CB 1.248 31 residues pruned to eliminate duplicates Z: 14 25.904 2.044 0.926 0.930 1.000 0.538 CA 1.276 15 residues pruned to eliminate duplicates Z: 15 24.261 2.019 0.944 0.917 0.857 0.286 CA 1.360 15 residues pruned to eliminate duplicates Z: 26 22.080 1.995 0.723 0.615 0.960 0.400 CB 1.201 26 residues pruned to eliminate duplicates Z: 62 47.487 2.072 0.839 0.650 0.967 0.656 CA 1.435 62 residues pruned to eliminate duplicates Z: 61 49.236 2.083 0.916 0.676 0.950 0.583 CB 1.426 61 residues pruned to eliminate duplicates Z: 45 41.340 2.111 0.875 0.617 0.977 0.659 CA 1.443 45 residues pruned to eliminate duplicates Z: 61 50.611 2.096 0.927 0.680 0.967 0.783 CA 1.419 60 residues pruned to eliminate duplicates Z: 7 5.765 1.776 0.560 0.319 0.833 0.333 CB 1.245 7 residues pruned to eliminate duplicates Z: 51 39.571 2.061 0.858 0.632 0.960 0.660 CA 1.345 51 residues pruned to eliminate duplicates Z: 62 51.289 2.085 0.935 0.695 0.951 0.689 CA 1.432 62 residues pruned to eliminate duplicates Z: 6 8.791 1.851 0.918 0.386 1.000 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 63 47.500 2.028 0.875 0.683 0.952 0.629 CB 1.408 63 residues pruned to eliminate duplicates Z: 60 51.095 2.098 0.881 0.698 0.966 0.712 CB 1.456 60 residues pruned to eliminate duplicates Z: 37 26.422 1.933 0.811 0.569 0.889 0.417 CB 1.323 98 residues pruned to eliminate duplicates Z: 29 28.561 2.027 0.895 0.627 0.929 0.571 CB 1.342 Z: 23 20.931 1.989 0.446 0.793 0.955 0.636 CA 1.257 Z: 20 30.832 2.117 0.834 0.856 1.000 0.737 CA 1.343 20 residues pruned to eliminate duplicates Z: 8 13.030 1.878 0.731 0.817 1.000 0.000 CA 1.150 8 residues pruned to eliminate duplicates Z: 39 34.262 2.080 0.791 0.608 0.947 0.605 CA 1.421 43 residues pruned to eliminate duplicates Z: 21 26.755 2.010 0.783 0.880 0.950 0.550 CA 1.273 21 residues pruned to eliminate duplicates Z: 20 25.458 2.008 0.735 0.903 1.000 0.579 CA 1.195 20 residues pruned to eliminate duplicates Z: 68 45.367 1.987 0.988 0.600 0.925 0.567 CB 1.379 55 residues pruned to eliminate duplicates Z: 60 37.200 1.987 0.796 0.606 0.898 0.424 CA 1.366 60 residues pruned to eliminate duplicates Z: 65 47.714 2.056 0.919 0.657 0.938 0.531 CA 1.393 64 residues pruned to eliminate duplicates Z: 19 27.562 2.133 0.754 0.931 0.889 0.500 CA 1.365 19 residues pruned to eliminate duplicates Z: 33 43.066 2.085 1.079 0.724 1.000 0.688 CA 1.434 34 residues pruned to eliminate duplicates Z: 20 31.630 2.021 1.042 0.888 0.947 0.579 CA 1.337 20 residues pruned to eliminate duplicates Z: 63 48.856 2.082 0.939 0.654 0.952 0.661 CA 1.400 62 residues pruned to eliminate duplicates Z: 19 33.121 2.071 1.193 0.921 0.944 0.556 CA 1.281 19 residues pruned to eliminate duplicates Z: 61 43.611 2.075 0.841 0.665 0.933 0.617 CA 1.355 61 residues pruned to eliminate duplicates Z: 60 47.062 2.066 0.940 0.668 0.915 0.542 CB 1.430 60 residues pruned to eliminate duplicates Z: 61 50.264 2.092 0.986 0.686 0.950 0.667 CA 1.385 61 residues pruned to eliminate duplicates Z: 20 29.278 2.025 0.972 0.931 1.000 0.842 CA 1.175 20 residues pruned to eliminate duplicates Z: 44 45.689 2.142 0.977 0.661 0.953 0.674 CA 1.486 44 residues pruned to eliminate duplicates Z: 64 45.526 2.065 0.868 0.660 0.921 0.556 CA 1.393 64 residues pruned to eliminate duplicates Z: 34 35.093 2.027 0.982 0.694 0.970 0.576 CA 1.313 34 residues pruned to eliminate duplicates Z: 73 46.134 2.034 0.776 0.626 0.958 0.556 CB 1.395 135 residues pruned to eliminate duplicates Z: 62 50.564 2.096 0.981 0.667 0.951 0.590 CB 1.406 Z: 6 2.797 1.318 0.690 0.221 0.800 0.400 N 0.974 6 residues pruned to eliminate duplicates Z: 61 50.599 2.102 0.907 0.680 0.967 0.700 CA 1.428 61 residues pruned to eliminate duplicates Z: 60 46.870 2.093 0.926 0.674 0.932 0.593 CB 1.383 60 residues pruned to eliminate duplicates Z: 63 47.630 2.068 0.933 0.678 0.935 0.597 CB 1.373 63 residues pruned to eliminate duplicates Z: 72 42.542 2.020 0.788 0.634 0.930 0.662 CA 1.326 73 residues pruned to eliminate duplicates 269 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 11 D: 13 E: 7 F: 62 G: 10 H: 10 I: 90 J: 21 K: 30 CC for partial structure against native data = 36.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.365, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.422, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.505, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.513, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.528, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.532, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2395 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 450 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 62 52.089 2.188 0.885 0.624 0.934 0.525 CA 1.539 B: 59 46.480 2.110 0.897 0.630 0.966 0.569 CA 1.397 C: 32 36.299 2.078 0.934 0.755 0.968 0.581 CA 1.335 D: 19 32.437 2.141 1.029 0.912 0.889 0.556 CB 1.401 19 residues pruned to eliminate duplicates E: 61 51.534 2.150 0.816 0.658 0.950 0.533 CA 1.549 62 residues pruned to eliminate duplicates F: 40 44.446 2.149 0.933 0.665 0.949 0.615 CA 1.550 40 residues pruned to eliminate duplicates G: 73 47.518 2.089 0.858 0.602 0.903 0.542 CA 1.450 59 residues pruned to eliminate duplicates H: 62 48.713 2.076 0.852 0.686 0.951 0.656 CA 1.438 33 residues pruned to eliminate duplicates I: 19 35.917 2.210 0.822 0.938 0.944 0.389 CA 1.549 19 residues pruned to eliminate duplicates J: 33 36.340 2.071 0.915 0.723 0.969 0.531 CA 1.367 33 residues pruned to eliminate duplicates K: 19 31.905 2.187 0.752 0.946 0.889 0.556 CB 1.527 19 residues pruned to eliminate duplicates L: 15 8.949 1.786 0.671 0.440 0.786 0.571 CB 1.085 M: 20 30.736 2.140 0.905 0.886 0.895 0.579 CA 1.394 20 residues pruned to eliminate duplicates N: 72 44.016 2.094 0.796 0.573 0.901 0.563 CA 1.436 72 residues pruned to eliminate duplicates O: 22 33.539 1.966 0.844 0.903 0.952 0.571 CA 1.511 22 residues pruned to eliminate duplicates P: 13 29.395 2.173 0.872 0.915 1.000 0.500 CA 1.475 13 residues pruned to eliminate duplicates Q: 16 22.113 2.029 0.609 0.887 0.933 0.667 CA 1.352 16 residues pruned to eliminate duplicates R: 59 51.642 2.174 0.928 0.642 0.931 0.534 CA 1.521 59 residues pruned to eliminate duplicates S: 23 27.398 2.125 0.629 0.639 0.955 0.545 CA 1.551 23 residues pruned to eliminate duplicates T: 19 12.825 1.910 0.769 0.443 0.833 0.500 CB 1.139 19 residues pruned to eliminate duplicates U: 21 30.503 2.051 0.729 0.900 0.950 0.700 CA 1.446 21 residues pruned to eliminate duplicates V: 74 43.709 2.078 0.743 0.591 0.932 0.603 CA 1.390 74 residues pruned to eliminate duplicates W: 21 21.223 2.034 0.448 0.884 0.850 0.700 CA 1.370 21 residues pruned to eliminate duplicates X: 47 36.519 2.059 0.894 0.633 0.935 0.761 CA 1.303 47 residues pruned to eliminate duplicates Y: 15 25.916 1.973 0.882 0.899 1.000 0.714 CB 1.333 15 residues pruned to eliminate duplicates Z: 34 36.603 2.177 0.806 0.658 0.909 0.727 CA 1.539 34 residues pruned to eliminate duplicates Z: 20 28.090 2.100 0.730 0.904 0.947 0.579 CA 1.334 20 residues pruned to eliminate duplicates Z: 75 49.795 2.104 0.809 0.620 0.932 0.635 CA 1.456 57 residues pruned to eliminate duplicates Z: 22 28.701 2.015 0.659 0.881 0.952 0.524 CA 1.426 22 residues pruned to eliminate duplicates Z: 13 20.957 2.075 0.636 0.889 1.000 0.667 CA 1.284 13 residues pruned to eliminate duplicates Z: 21 25.567 2.022 0.593 0.875 0.900 0.600 CA 1.434 21 residues pruned to eliminate duplicates Z: 62 49.738 2.168 0.806 0.632 0.934 0.492 CA 1.538 62 residues pruned to eliminate duplicates Z: 15 22.600 1.916 1.001 0.833 0.929 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 8 6.303 1.554 0.439 0.592 0.857 0.429 CA 1.138 Z: 21 23.444 1.995 0.606 0.900 1.000 0.900 CA 1.169 21 residues pruned to eliminate duplicates Z: 20 34.829 2.135 0.947 0.904 0.947 0.632 CA 1.446 20 residues pruned to eliminate duplicates Z: 14 18.086 1.924 1.036 0.888 0.846 0.615 CA 1.090 14 residues pruned to eliminate duplicates Z: 21 23.090 2.010 0.778 0.864 0.900 0.800 CA 1.177 21 residues pruned to eliminate duplicates Z: 62 52.561 2.188 0.885 0.627 0.934 0.590 CA 1.549 62 residues pruned to eliminate duplicates Z: 12 10.457 1.798 0.911 0.436 0.818 0.545 CB 1.199 Z: 21 28.524 2.000 0.868 0.910 1.000 0.850 CA 1.211 21 residues pruned to eliminate duplicates Z: 16 17.860 2.009 0.420 0.900 0.933 0.867 CA 1.237 16 residues pruned to eliminate duplicates Z: 63 48.115 2.150 0.806 0.645 0.919 0.597 CA 1.495 63 residues pruned to eliminate duplicates Z: 20 29.200 2.100 0.899 0.945 1.000 0.895 CA 1.163 20 residues pruned to eliminate duplicates Z: 31 26.027 1.972 0.961 0.638 0.900 0.600 CB 1.200 31 residues pruned to eliminate duplicates Z: 14 19.690 2.022 0.590 0.887 1.000 0.769 CA 1.225 14 residues pruned to eliminate duplicates Z: 64 27.050 1.747 0.580 0.580 0.873 0.619 CA 1.310 42 residues pruned to eliminate duplicates Z: 20 32.217 2.126 0.833 0.908 1.000 0.789 CA 1.347 20 residues pruned to eliminate duplicates Z: 10 10.371 1.775 0.602 0.630 0.778 0.667 CB 1.384 Z: 16 11.886 1.652 0.789 0.538 0.800 0.667 CA 1.251 16 residues pruned to eliminate duplicates Z: 63 47.890 2.146 0.857 0.619 0.919 0.581 CA 1.484 63 residues pruned to eliminate duplicates Z: 63 47.887 2.115 0.868 0.629 0.935 0.532 CA 1.458 63 residues pruned to eliminate duplicates Z: 13 24.848 2.169 0.977 0.916 0.833 0.667 CA 1.418 13 residues pruned to eliminate duplicates Z: 20 28.592 2.074 0.862 0.861 0.947 0.526 CA 1.318 20 residues pruned to eliminate duplicates Z: 8 6.971 1.753 0.371 0.676 0.857 0.571 CA 1.088 Z: 21 25.969 1.958 0.666 0.894 1.000 0.750 CA 1.277 21 residues pruned to eliminate duplicates Z: 19 19.886 2.066 0.528 0.902 0.944 0.889 CA 1.121 19 residues pruned to eliminate duplicates Z: 22 26.338 1.970 0.671 0.884 0.857 0.381 CA 1.472 22 residues pruned to eliminate duplicates Z: 20 23.440 2.069 0.629 0.932 1.000 0.947 CA 1.114 20 residues pruned to eliminate duplicates Z: 19 32.249 2.151 0.812 0.921 1.000 0.611 CA 1.373 19 residues pruned to eliminate duplicates Z: 20 25.170 2.068 0.562 0.920 0.842 0.632 CA 1.495 20 residues pruned to eliminate duplicates Z: 14 24.560 2.031 0.928 0.874 0.923 0.615 CA 1.372 14 residues pruned to eliminate duplicates Z: 20 30.916 2.121 0.837 0.892 0.947 0.789 CA 1.380 20 residues pruned to eliminate duplicates Z: 9 8.841 1.643 0.600 0.731 0.875 0.500 CA 1.104 8 residues pruned to eliminate duplicates Z: 6 3.843 1.787 0.629 0.300 0.600 0.400 CA 1.231 6 residues pruned to eliminate duplicates Z: 20 33.666 2.091 0.821 0.912 0.947 0.368 CA 1.516 20 residues pruned to eliminate duplicates Z: 20 37.538 2.135 0.994 0.917 0.947 0.526 CA 1.508 20 residues pruned to eliminate duplicates Z: 15 28.238 2.025 0.890 0.932 1.000 0.643 CB 1.377 15 residues pruned to eliminate duplicates Z: 11 10.973 1.614 0.780 0.656 0.900 0.800 CB 1.161 10 residues pruned to eliminate duplicates Z: 16 22.646 2.020 0.728 0.919 0.933 0.800 CA 1.265 16 residues pruned to eliminate duplicates Z: 30 28.063 2.026 0.857 0.680 0.897 0.621 CB 1.309 30 residues pruned to eliminate duplicates Z: 14 7.151 1.671 0.602 0.337 0.769 0.538 CB 1.150 Z: 46 48.630 2.173 1.032 0.651 0.933 0.667 CB 1.529 46 residues pruned to eliminate duplicates Z: 8 9.124 1.619 0.440 0.831 1.000 0.857 CA 1.111 8 residues pruned to eliminate duplicates Z: 10 14.376 1.850 0.762 0.691 1.000 0.778 CA 1.235 7 residues pruned to eliminate duplicates Z: 7 7.499 1.917 0.573 0.605 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 18 19.570 2.120 0.363 0.928 0.941 0.882 CA 1.222 18 residues pruned to eliminate duplicates Z: 27 12.706 1.808 0.708 0.371 0.769 0.385 CB 1.203 27 residues pruned to eliminate duplicates Z: 18 33.416 2.117 1.062 0.946 0.941 0.471 CA 1.364 18 residues pruned to eliminate duplicates Z: 20 25.762 2.035 0.762 0.890 1.000 0.632 CA 1.186 20 residues pruned to eliminate duplicates Z: 14 10.550 1.799 0.555 0.589 0.769 0.692 CB 1.248 10 residues pruned to eliminate duplicates Z: 46 22.225 1.730 0.638 0.616 0.889 0.533 CB 1.179 39 residues pruned to eliminate duplicates Z: 7 11.728 1.816 0.982 0.819 1.000 1.000 CA 1.009 Z: 40 39.063 2.126 0.790 0.651 0.949 0.846 CA 1.505 40 residues pruned to eliminate duplicates Z: 7 4.967 1.832 0.528 0.606 0.667 0.333 CA 0.983 7 residues pruned to eliminate duplicates Z: 19 28.617 2.164 0.530 0.938 0.944 0.722 CA 1.500 19 residues pruned to eliminate duplicates Z: 21 27.172 1.989 0.825 0.930 1.000 0.550 CA 1.171 21 residues pruned to eliminate duplicates Z: 61 45.680 2.131 0.787 0.613 0.950 0.583 CA 1.464 61 residues pruned to eliminate duplicates Z: 8 5.996 1.831 -0.176 0.769 1.000 0.857 CB 1.184 Z: 7 6.307 1.678 1.020 0.595 0.667 0.667 N 1.041 Z: 19 31.499 2.175 0.845 0.915 0.889 0.667 CA 1.470 19 residues pruned to eliminate duplicates Z: 21 26.194 1.979 0.657 0.898 1.000 0.900 CA 1.277 21 residues pruned to eliminate duplicates Z: 12 10.541 1.833 0.412 0.513 0.818 0.545 CB 1.481 Z: 59 47.990 2.167 0.825 0.661 0.914 0.552 CA 1.502 59 residues pruned to eliminate duplicates Z: 16 25.664 1.916 0.835 0.940 1.000 0.667 CB 1.308 16 residues pruned to eliminate duplicates Z: 13 19.593 1.905 0.719 0.910 0.917 0.333 CA 1.336 13 residues pruned to eliminate duplicates Z: 36 32.946 2.097 0.756 0.647 0.914 0.686 CA 1.442 36 residues pruned to eliminate duplicates Z: 9 6.934 1.742 0.116 0.558 1.000 0.750 CB 1.192 Z: 10 5.912 2.040 0.259 0.397 0.667 0.333 CA 1.282 10 residues pruned to eliminate duplicates Z: 9 14.200 1.848 0.495 0.808 1.000 1.000 CA 1.390 11 residues pruned to eliminate duplicates Z: 69 45.145 2.085 0.833 0.594 0.926 0.529 CA 1.413 69 residues pruned to eliminate duplicates Z: 12 11.868 1.575 0.449 0.926 1.000 0.727 CB 1.100 Z: 14 20.886 1.964 0.769 0.889 0.846 0.462 CA 1.418 14 residues pruned to eliminate duplicates Z: 11 20.715 2.177 0.702 0.897 0.900 0.400 CA 1.406 11 residues pruned to eliminate duplicates Z: 14 16.641 1.973 0.531 0.877 0.923 0.769 CA 1.203 14 residues pruned to eliminate duplicates Z: 20 24.664 2.070 0.739 0.864 0.789 0.263 CA 1.460 20 residues pruned to eliminate duplicates Z: 14 22.709 2.021 0.905 0.934 0.923 0.462 CB 1.236 14 residues pruned to eliminate duplicates Z: 18 21.661 2.066 0.700 0.716 0.941 0.824 CB 1.307 18 residues pruned to eliminate duplicates Z: 7 12.504 1.814 0.976 0.577 1.000 0.833 CA 1.322 5 residues pruned to eliminate duplicates Z: 62 53.505 2.156 0.905 0.624 0.951 0.459 CB 1.561 62 residues pruned to eliminate duplicates Z: 9 8.318 1.640 0.277 0.624 1.000 0.500 CB 1.249 Z: 60 47.950 2.122 0.778 0.657 0.932 0.508 CB 1.535 60 residues pruned to eliminate duplicates Z: 21 26.970 1.998 0.596 0.936 1.000 0.850 CA 1.317 21 residues pruned to eliminate duplicates Z: 7 7.188 1.647 0.480 0.714 1.000 0.500 CB 0.992 Z: 14 15.874 1.936 0.812 0.566 0.923 0.385 CA 1.275 14 residues pruned to eliminate duplicates Z: 14 19.939 2.075 0.594 0.847 0.923 0.692 CA 1.345 14 residues pruned to eliminate duplicates Z: 13 26.296 2.141 0.804 0.921 1.000 0.750 CA 1.382 13 residues pruned to eliminate duplicates Z: 27 34.854 2.171 0.855 0.634 0.962 0.731 CB 1.556 27 residues pruned to eliminate duplicates Z: 17 10.161 1.681 0.633 0.373 0.875 0.312 CB 1.211 Z: 9 11.774 1.775 0.926 0.724 0.875 0.875 CB 1.138 Z: 21 22.195 2.000 0.696 0.840 0.900 0.600 CA 1.213 21 residues pruned to eliminate duplicates Z: 16 23.923 1.959 1.134 0.870 0.800 0.200 CA 1.349 16 residues pruned to eliminate duplicates Z: 20 24.346 2.046 0.714 0.879 1.000 0.737 CA 1.154 20 residues pruned to eliminate duplicates 7 1.805 1.211 0.033 0.248 1.000 0.333 C 0.787 ? Z: 9 6.627 1.758 0.396 0.508 1.000 0.625 CA 0.947 Z: 15 9.340 1.782 0.598 0.467 0.786 0.500 CA 1.154 17 residues pruned to eliminate duplicates Z: 16 10.746 1.801 0.490 0.441 0.800 0.533 CA 1.373 Z: 12 21.288 2.098 0.826 0.854 1.000 0.455 CA 1.237 12 residues pruned to eliminate duplicates Z: 15 13.764 1.847 0.637 0.559 0.857 0.429 CA 1.340 15 residues pruned to eliminate duplicates Z: 61 46.495 2.097 0.938 0.655 0.917 0.633 CA 1.395 61 residues pruned to eliminate duplicates Z: 15 6.813 1.610 0.258 0.535 0.857 0.571 CB 1.014 9 residues pruned to eliminate duplicates Z: 15 23.806 1.997 0.795 0.920 0.929 0.429 CB 1.345 15 residues pruned to eliminate duplicates Z: 11 15.909 1.775 0.925 0.621 0.900 0.600 CB 1.459 Z: 12 11.846 1.745 0.646 0.631 0.818 0.636 CB 1.343 13 residues pruned to eliminate duplicates Z: 47 44.478 2.184 0.927 0.630 0.913 0.717 CA 1.510 47 residues pruned to eliminate duplicates Z: 14 19.452 1.991 0.659 0.906 1.000 0.769 CA 1.162 14 residues pruned to eliminate duplicates Z: 21 23.345 1.981 0.473 0.893 1.000 0.800 CA 1.285 21 residues pruned to eliminate duplicates Z: 14 25.398 2.045 0.908 0.874 0.923 0.615 CA 1.423 14 residues pruned to eliminate duplicates Z: 14 16.551 1.959 0.892 0.591 0.846 0.615 CA 1.342 14 residues pruned to eliminate duplicates Z: 6 6.798 1.832 0.715 0.771 1.000 0.600 CB 0.761 8 residues pruned to eliminate duplicates Z: 22 30.721 1.970 0.729 0.921 0.952 0.667 CA 1.454 22 residues pruned to eliminate duplicates Z: 12 15.962 1.680 0.983 0.641 0.909 0.545 CA 1.393 12 residues pruned to eliminate duplicates Z: 16 9.503 1.667 0.753 0.399 0.800 0.400 CB 1.167 16 residues pruned to eliminate duplicates Z: 13 11.994 1.849 0.510 0.921 1.000 0.917 CA 0.872 13 residues pruned to eliminate duplicates Z: 10 9.385 1.650 0.553 0.875 0.889 0.667 CB 0.999 10 residues pruned to eliminate duplicates Z: 28 18.704 1.979 0.609 0.419 0.852 0.630 CB 1.443 28 residues pruned to eliminate duplicates Z: 32 38.943 2.103 1.022 0.738 0.968 0.613 CA 1.373 35 residues pruned to eliminate duplicates Z: 36 19.997 1.650 0.466 0.675 1.000 0.686 CB 1.190 36 residues pruned to eliminate duplicates Z: 27 18.952 1.657 0.715 0.736 0.923 0.538 CA 1.147 27 residues pruned to eliminate duplicates Z: 13 12.117 1.646 0.705 0.499 1.000 0.500 CB 1.248 12 residues pruned to eliminate duplicates Z: 15 24.026 2.025 0.847 0.889 1.000 0.429 CA 1.236 15 residues pruned to eliminate duplicates Z: 12 5.212 1.671 -0.070 0.539 0.818 0.727 CB 1.190 Z: 21 32.497 2.012 0.984 0.913 0.950 0.500 CA 1.356 21 residues pruned to eliminate duplicates Z: 78 44.697 2.064 0.804 0.593 0.870 0.545 CA 1.437 78 residues pruned to eliminate duplicates Z: 13 20.559 2.063 0.946 0.888 0.917 0.500 CA 1.161 13 residues pruned to eliminate duplicates Z: 10 7.377 1.816 0.283 0.457 0.778 0.778 CA 1.417 8 residues pruned to eliminate duplicates Z: 8 10.459 1.814 0.808 0.692 0.857 0.714 CA 1.180 8 residues pruned to eliminate duplicates Z: 22 7.844 1.646 0.201 0.388 0.810 0.429 CB 1.205 12 residues pruned to eliminate duplicates Z: 6 5.123 1.393 0.757 0.568 1.000 0.600 CB 0.877 Z: 9 5.846 1.604 0.638 0.343 0.750 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 15 24.237 2.073 0.537 0.930 1.000 0.929 CA 1.422 15 residues pruned to eliminate duplicates Z: 12 13.163 1.622 0.685 0.931 1.000 1.000 CB 1.015 11 residues pruned to eliminate duplicates Z: 19 24.741 2.165 0.524 0.910 0.944 0.833 CA 1.327 19 residues pruned to eliminate duplicates Z: 9 6.737 1.407 0.665 0.821 0.875 0.625 CA 0.880 Z: 11 6.649 1.732 0.455 0.270 0.800 0.400 CB 1.355 11 residues pruned to eliminate duplicates Z: 13 14.330 1.633 0.582 0.914 1.000 0.750 CB 1.132 13 residues pruned to eliminate duplicates Z: 15 18.750 1.975 0.786 0.836 0.929 0.857 CA 1.146 15 residues pruned to eliminate duplicates Z: 21 36.094 2.031 0.841 0.921 1.000 0.550 CA 1.518 21 residues pruned to eliminate duplicates Z: 12 22.351 2.145 0.901 0.918 0.909 0.818 CA 1.282 12 residues pruned to eliminate duplicates Z: 13 9.812 1.693 0.489 0.509 0.917 0.500 CB 1.215 Z: 7 7.685 2.030 0.109 0.860 0.833 0.667 CA 1.229 7 residues pruned to eliminate duplicates Z: 15 11.392 1.752 0.697 0.450 0.857 0.643 CB 1.257 28 residues pruned to eliminate duplicates Z: 9 4.169 1.706 -0.124 0.505 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 10.269 1.670 0.734 0.857 1.000 1.000 CA 1.169 9 residues pruned to eliminate duplicates Z: 12 12.584 1.587 0.528 0.926 1.000 0.909 CB 1.098 12 residues pruned to eliminate duplicates Z: 19 27.702 2.075 0.751 0.907 0.944 0.611 CA 1.352 19 residues pruned to eliminate duplicates Z: 9 10.577 1.792 0.501 0.628 1.000 0.500 CA 1.232 9 residues pruned to eliminate duplicates Z: 19 29.461 2.020 1.063 0.831 0.944 0.833 CA 1.326 19 residues pruned to eliminate duplicates Z: 15 17.193 1.987 0.769 0.538 0.857 0.857 CA 1.470 15 residues pruned to eliminate duplicates Z: 57 36.051 2.079 0.708 0.610 0.875 0.607 CA 1.397 57 residues pruned to eliminate duplicates Z: 62 39.191 2.120 0.643 0.621 0.902 0.590 CA 1.426 62 residues pruned to eliminate duplicates Z: 61 37.462 2.050 0.832 0.589 0.917 0.567 CA 1.289 61 residues pruned to eliminate duplicates Z: 23 23.226 2.013 0.777 0.615 0.955 0.455 CA 1.301 23 residues pruned to eliminate duplicates Z: 13 26.198 2.125 0.754 0.905 1.000 0.750 CA 1.444 13 residues pruned to eliminate duplicates Z: 9 7.736 2.151 0.464 0.469 0.750 0.500 CB 1.195 9 residues pruned to eliminate duplicates Z: 14 15.668 1.862 0.784 0.539 0.923 0.538 CA 1.365 14 residues pruned to eliminate duplicates Z: 31 27.620 1.961 0.843 0.650 0.933 0.700 CB 1.300 31 residues pruned to eliminate duplicates Z: 11 5.384 1.702 0.345 0.234 0.900 0.400 CB 1.126 35 residues pruned to eliminate duplicates Z: 6 2.781 1.366 0.491 0.354 0.800 0.600 O 0.894 Z: 6 7.084 1.858 0.643 0.647 0.800 0.600 N 1.131 Z: 21 27.741 2.078 0.694 0.838 0.950 0.550 CA 1.386 21 residues pruned to eliminate duplicates Z: 8 5.719 1.584 -0.023 0.597 1.000 0.857 N 1.274 6 residues pruned to eliminate duplicates Z: 32 24.874 2.017 0.847 0.644 0.871 0.516 CB 1.204 32 residues pruned to eliminate duplicates Z: 11 19.534 2.156 0.699 0.898 0.900 0.400 CA 1.340 11 residues pruned to eliminate duplicates Z: 10 7.835 1.645 0.389 0.649 0.889 0.556 CB 1.120 6 residues pruned to eliminate duplicates Z: 10 11.488 1.749 0.814 0.476 0.889 0.667 C 1.390 10 residues pruned to eliminate duplicates Z: 15 5.145 1.404 0.287 0.531 0.786 0.500 CB 0.939 Z: 8 10.568 1.758 0.611 0.806 0.857 0.714 CA 1.260 8 residues pruned to eliminate duplicates Z: 20 25.979 2.094 0.696 0.907 1.000 0.842 CA 1.193 20 residues pruned to eliminate duplicates Z: 38 32.163 2.172 0.706 0.617 0.892 0.649 CA 1.432 38 residues pruned to eliminate duplicates Z: 7 13.988 1.767 1.417 0.679 0.833 0.833 CA 1.361 7 residues pruned to eliminate duplicates Z: 10 10.150 1.705 0.504 0.912 1.000 0.667 CA 0.935 10 residues pruned to eliminate duplicates Z: 11 7.414 1.584 0.357 0.579 0.800 0.700 CB 1.263 8 residues pruned to eliminate duplicates Z: 14 5.771 1.700 0.209 0.444 0.769 0.538 CB 1.073 14 residues pruned to eliminate duplicates Z: 9 11.059 1.907 0.466 0.535 0.875 0.625 CA 1.544 9 residues pruned to eliminate duplicates Z: 42 43.644 2.040 1.007 0.729 0.951 0.634 CA 1.424 104 residues pruned to eliminate duplicates Z: 12 11.795 1.576 0.430 0.911 1.000 0.818 CB 1.119 12 residues pruned to eliminate duplicates Z: 27 22.244 1.963 0.776 0.486 0.923 0.500 CB 1.375 27 residues pruned to eliminate duplicates Z: 63 53.830 2.162 0.890 0.623 0.968 0.548 CA 1.540 63 residues pruned to eliminate duplicates Z: 13 24.350 2.012 1.013 0.921 1.000 0.750 CA 1.222 13 residues pruned to eliminate duplicates Z: 61 47.644 2.074 0.847 0.688 0.950 0.550 CB 1.422 Z: 12 11.420 1.595 0.405 0.927 1.000 0.909 CA 1.076 12 residues pruned to eliminate duplicates Z: 17 8.922 1.682 0.473 0.350 0.812 0.438 CB 1.305 17 residues pruned to eliminate duplicates Z: 21 22.402 1.939 0.815 0.903 0.900 0.600 CA 1.127 21 residues pruned to eliminate duplicates Z: 12 24.802 2.167 0.661 0.915 1.000 0.455 CA 1.468 12 residues pruned to eliminate duplicates Z: 18 12.125 1.574 0.428 0.876 0.941 0.706 CA 1.010 18 residues pruned to eliminate duplicates Z: 6 2.992 1.590 0.020 0.325 0.800 0.400 CB 1.250 6 residues pruned to eliminate duplicates Z: 9 4.312 1.492 0.273 0.329 0.875 0.375 CA 1.105 9 residues pruned to eliminate duplicates Z: 17 10.345 1.726 0.553 0.476 0.875 0.500 CB 1.130 17 residues pruned to eliminate duplicates Z: 47 41.895 2.137 0.815 0.621 0.957 0.761 CA 1.485 47 residues pruned to eliminate duplicates Z: 13 7.059 1.652 0.536 0.285 0.833 0.417 CB 1.228 Z: 6 4.465 1.474 0.476 0.640 0.800 0.800 N 1.006 6 residues pruned to eliminate duplicates Z: 12 16.515 2.027 0.730 0.563 0.909 0.455 CA 1.470 14 residues pruned to eliminate duplicates Z: 29 31.404 2.125 1.021 0.597 0.893 0.607 CA 1.411 29 residues pruned to eliminate duplicates Z: 59 46.806 2.155 0.902 0.617 0.879 0.500 CA 1.526 59 residues pruned to eliminate duplicates Z: 13 10.144 1.683 0.227 0.881 1.000 0.750 CA 1.027 13 residues pruned to eliminate duplicates Z: 10 6.411 1.659 0.458 0.414 0.778 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 10 8.474 1.891 0.473 0.493 0.889 0.778 CB 1.149 10 residues pruned to eliminate duplicates Z: 12 6.625 1.622 0.374 0.389 1.000 0.545 CB 1.008 12 residues pruned to eliminate duplicates Z: 19 31.277 2.178 0.715 0.929 0.944 0.833 CA 1.462 19 residues pruned to eliminate duplicates Z: 37 39.910 2.058 1.106 0.654 0.917 0.611 CA 1.451 38 residues pruned to eliminate duplicates Z: 40 34.435 2.129 0.802 0.563 0.923 0.487 CA 1.465 40 residues pruned to eliminate duplicates Z: 19 28.163 2.165 0.918 0.662 0.944 0.556 CA 1.456 19 residues pruned to eliminate duplicates Z: 19 32.846 2.046 0.938 0.922 0.944 0.667 CA 1.453 19 residues pruned to eliminate duplicates Z: 12 17.256 2.043 0.535 0.853 1.000 0.636 CA 1.226 12 residues pruned to eliminate duplicates Z: 17 11.632 1.633 0.375 0.894 1.000 0.688 CA 0.929 17 residues pruned to eliminate duplicates Z: 15 9.587 1.712 0.509 0.486 0.786 0.357 N 1.281 15 residues pruned to eliminate duplicates Z: 72 46.200 2.111 0.760 0.613 0.915 0.620 CA 1.449 72 residues pruned to eliminate duplicates Z: 12 17.433 1.949 0.682 0.799 1.000 0.545 CA 1.234 12 residues pruned to eliminate duplicates Z: 17 9.572 1.566 0.288 0.894 1.000 0.812 CA 0.851 17 residues pruned to eliminate duplicates Z: 64 45.156 2.100 0.874 0.600 0.921 0.651 CA 1.427 64 residues pruned to eliminate duplicates Z: 11 10.874 1.766 0.703 0.584 0.800 0.700 CA 1.318 11 residues pruned to eliminate duplicates Z: 22 20.935 1.857 0.881 0.573 0.905 0.619 CA 1.348 22 residues pruned to eliminate duplicates 6 1.786 1.445 0.711 0.387 0.600 0.400 N 0.607 ? Z: 8 3.771 1.427 0.465 0.348 0.857 0.429 CA 0.938 Z: 9 14.225 1.706 0.782 0.743 1.000 0.875 CB 1.331 9 residues pruned to eliminate duplicates Z: 16 11.950 1.967 0.484 0.296 0.933 0.467 CB 1.423 16 residues pruned to eliminate duplicates Z: 17 12.320 1.571 0.609 0.899 0.812 0.500 CA 1.072 17 residues pruned to eliminate duplicates Z: 14 10.562 1.679 0.530 0.532 1.000 0.615 CB 1.106 11 residues pruned to eliminate duplicates Z: 17 9.882 1.595 0.248 0.921 1.000 0.875 CA 0.873 17 residues pruned to eliminate duplicates Z: 57 41.948 2.122 0.818 0.592 0.911 0.482 CA 1.461 57 residues pruned to eliminate duplicates Z: 8 8.360 1.846 0.702 0.707 1.000 0.857 CB 0.833 8 residues pruned to eliminate duplicates Z: 16 8.242 1.727 0.644 0.466 0.800 0.533 CB 0.970 16 residues pruned to eliminate duplicates Z: 18 29.244 2.149 0.800 0.880 0.941 0.765 CA 1.412 18 residues pruned to eliminate duplicates Z: 12 8.661 1.885 0.749 0.340 0.818 0.455 CB 1.152 12 residues pruned to eliminate duplicates Z: 56 42.302 2.081 0.854 0.620 0.909 0.582 CB 1.451 56 residues pruned to eliminate duplicates Z: 13 12.817 1.970 0.627 0.884 0.833 0.750 CA 1.001 13 residues pruned to eliminate duplicates Z: 32 31.805 2.094 0.696 0.736 1.000 0.774 CA 1.301 32 residues pruned to eliminate duplicates Z: 12 9.963 1.946 0.344 0.903 0.909 0.909 CA 0.900 12 residues pruned to eliminate duplicates Z: 16 15.331 2.004 0.929 0.453 0.867 0.667 CB 1.239 16 residues pruned to eliminate duplicates Z: 20 26.923 2.079 0.826 0.890 0.895 0.684 CA 1.308 20 residues pruned to eliminate duplicates Z: 7 3.300 1.546 0.487 0.287 0.833 0.333 CB 0.894 7 residues pruned to eliminate duplicates Z: 15 27.496 2.021 0.801 0.931 1.000 0.571 CB 1.411 15 residues pruned to eliminate duplicates 7 1.352 1.436 -0.007 0.244 0.667 0.667 CB 0.781 ? Z: 69 40.609 2.071 0.735 0.569 0.882 0.544 CB 1.452 69 residues pruned to eliminate duplicates Z: 12 8.538 1.657 0.611 0.667 0.727 0.727 CB 1.136 Z: 9 15.438 2.011 1.180 0.853 0.750 0.625 CA 1.227 9 residues pruned to eliminate duplicates Z: 10 13.078 1.731 0.961 0.607 0.889 0.778 CA 1.306 10 residues pruned to eliminate duplicates Z: 8 5.701 1.763 -0.150 0.727 0.857 0.714 CB 1.368 Z: 45 43.967 2.180 0.843 0.658 0.909 0.591 CA 1.567 45 residues pruned to eliminate duplicates Z: 6 2.552 1.492 0.118 0.375 0.800 0.400 CB 0.978 6 residues pruned to eliminate duplicates 7 1.439 1.317 0.104 0.083 0.667 0.333 C 1.039 ? Z: 11 6.848 1.752 0.602 0.418 0.800 0.600 N 1.051 11 residues pruned to eliminate duplicates Z: 7 5.805 1.756 0.093 0.460 1.000 0.667 CB 1.287 Z: 6 3.103 1.293 0.648 0.350 0.800 0.600 CB 0.958 Z: 13 15.543 1.894 0.617 0.897 0.917 0.667 CA 1.144 13 residues pruned to eliminate duplicates Z: 15 16.014 1.846 0.771 0.578 1.000 0.571 CA 1.215 26 residues pruned to eliminate duplicates Z: 13 15.751 1.862 0.644 0.768 1.000 0.833 CA 1.172 13 residues pruned to eliminate duplicates Z: 6 3.423 1.291 0.328 0.621 1.000 0.600 C 0.797 Z: 6 4.886 1.737 0.910 0.537 0.800 0.600 CA 0.794 Z: 21 29.604 1.979 0.844 0.901 0.950 0.600 CA 1.362 21 residues pruned to eliminate duplicates Z: 30 26.661 2.036 0.831 0.637 0.897 0.655 CB 1.303 30 residues pruned to eliminate duplicates Z: 18 10.679 1.693 0.390 0.548 0.882 0.588 CB 1.190 28 residues pruned to eliminate duplicates Z: 6 2.457 1.296 0.349 0.443 0.800 0.400 CB 0.833 Z: 15 21.016 2.034 0.855 0.908 0.929 0.643 CA 1.139 15 residues pruned to eliminate duplicates Z: 17 9.318 1.623 0.398 0.677 0.812 0.688 CA 1.073 17 residues pruned to eliminate duplicates Z: 22 25.214 2.016 0.843 0.726 0.905 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 18 10.744 1.572 0.342 0.906 1.000 0.706 CA 0.878 18 residues pruned to eliminate duplicates Z: 14 21.291 1.963 0.820 0.704 0.923 0.615 CA 1.487 14 residues pruned to eliminate duplicates Z: 13 18.556 2.100 0.978 0.550 0.917 0.750 CA 1.340 13 residues pruned to eliminate duplicates Z: 8 2.064 1.382 0.155 0.338 0.857 0.429 CB 0.681 Z: 76 45.200 2.046 0.749 0.611 0.933 0.520 CA 1.407 76 residues pruned to eliminate duplicates Z: 15 25.015 2.035 0.718 0.894 1.000 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 20 34.150 2.088 0.960 0.896 1.000 0.737 CA 1.371 20 residues pruned to eliminate duplicates Z: 12 7.109 1.632 0.441 0.496 0.818 0.636 CA 1.118 12 residues pruned to eliminate duplicates Z: 13 8.589 1.476 0.560 0.823 0.833 0.500 CA 0.977 13 residues pruned to eliminate duplicates Z: 47 37.993 2.101 0.719 0.585 0.935 0.609 CB 1.529 47 residues pruned to eliminate duplicates Z: 48 49.683 2.209 0.957 0.700 0.915 0.660 CA 1.527 48 residues pruned to eliminate duplicates Z: 6 4.333 1.116 1.261 0.713 1.000 0.600 CB 0.633 Z: 20 11.934 1.485 0.495 0.871 0.895 0.684 CA 1.006 20 residues pruned to eliminate duplicates Z: 10 10.707 1.628 0.826 0.903 0.889 0.222 CB 0.963 10 residues pruned to eliminate duplicates Z: 12 13.789 1.567 0.673 0.935 1.000 0.818 CB 1.106 12 residues pruned to eliminate duplicates Z: 8 5.332 1.663 0.468 0.375 0.714 0.429 CA 1.321 Z: 10 13.925 1.984 0.913 0.823 0.778 0.556 CA 1.188 10 residues pruned to eliminate duplicates Z: 22 26.887 1.973 0.737 0.888 0.905 0.762 CA 1.363 22 residues pruned to eliminate duplicates Z: 40 32.857 2.078 0.858 0.618 0.897 0.538 CA 1.358 40 residues pruned to eliminate duplicates Z: 17 11.840 1.690 0.595 0.697 0.875 0.438 CB 1.048 23 residues pruned to eliminate duplicates Z: 12 11.923 1.836 0.613 0.558 1.000 0.727 CB 1.148 12 residues pruned to eliminate duplicates Z: 6 8.865 1.703 0.738 0.876 1.000 0.800 CA 0.974 5 residues pruned to eliminate duplicates Z: 20 13.265 1.481 0.416 0.920 1.000 0.474 CA 1.022 20 residues pruned to eliminate duplicates Z: 12 14.251 1.536 0.783 0.786 1.000 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 9 5.584 1.714 0.432 0.487 1.000 0.625 CB 0.815 9 residues pruned to eliminate duplicates Z: 8 10.982 1.945 0.478 0.816 0.857 0.429 CA 1.280 8 residues pruned to eliminate duplicates Z: 15 17.299 1.900 1.074 0.457 0.857 0.500 CA 1.431 15 residues pruned to eliminate duplicates 6 1.990 1.586 -0.066 0.536 0.800 0.400 CB 0.724 ? Z: 14 9.815 1.820 0.367 0.503 0.846 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 10 10.158 1.815 0.612 0.508 0.889 0.889 CB 1.291 19 residues pruned to eliminate duplicates Z: 23 21.781 1.994 0.766 0.522 0.864 0.682 CA 1.494 23 residues pruned to eliminate duplicates Z: 16 12.966 1.643 0.387 0.924 0.933 0.733 CA 1.106 16 residues pruned to eliminate duplicates Z: 6 4.405 1.722 -0.038 0.466 1.000 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 9 6.481 1.630 0.437 0.374 0.875 0.375 N 1.279 Z: 60 55.449 2.186 0.949 0.655 0.949 0.492 CA 1.545 60 residues pruned to eliminate duplicates Z: 11 13.003 1.635 0.652 0.890 1.000 0.800 CB 1.095 11 residues pruned to eliminate duplicates Z: 6 5.141 1.725 -0.066 0.872 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 10 11.705 1.777 0.727 0.592 0.889 0.667 CA 1.309 9 residues pruned to eliminate duplicates Z: 23 27.423 1.981 0.856 0.735 0.955 0.545 CA 1.348 83 residues pruned to eliminate duplicates Z: 15 15.444 1.653 0.580 0.909 1.000 0.214 CA 1.122 15 residues pruned to eliminate duplicates Z: 37 39.813 2.211 0.920 0.628 0.944 0.611 CA 1.467 37 residues pruned to eliminate duplicates Z: 12 13.028 1.625 0.549 0.927 1.000 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 13 10.848 1.472 0.398 0.931 1.000 1.000 CA 1.063 13 residues pruned to eliminate duplicates Z: 45 32.185 2.007 0.790 0.566 0.886 0.705 CA 1.429 45 residues pruned to eliminate duplicates Z: 19 8.080 1.508 0.170 0.890 0.944 0.722 CA 0.823 19 residues pruned to eliminate duplicates 6 1.637 1.259 0.539 0.307 0.600 0.400 O 0.780 ? Using tripeptides from previous cycle as seeds Z: 9 9.467 1.835 0.525 0.526 0.875 0.625 CA 1.333 9 residues pruned to eliminate duplicates Z: 9 10.486 1.795 0.597 0.613 1.000 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 17 12.275 1.825 0.571 0.557 0.812 0.750 CA 1.247 20 residues pruned to eliminate duplicates Z: 8 20.051 1.951 1.115 0.765 1.000 0.857 CB 1.452 9 residues pruned to eliminate duplicates Z: 9 10.693 1.694 0.968 0.605 1.000 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 11.761 1.765 1.198 0.614 0.889 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 8 6.413 1.928 0.071 0.437 0.857 0.571 CB 1.462 8 residues pruned to eliminate duplicates Z: 21 17.057 1.885 0.716 0.442 0.850 0.500 CB 1.472 21 residues pruned to eliminate duplicates Z: 9 3.814 1.507 0.264 0.435 1.000 0.500 CB 0.757 9 residues pruned to eliminate duplicates Z: 9 5.722 1.548 0.397 0.430 1.000 0.250 CB 1.006 9 residues pruned to eliminate duplicates Z: 9 15.210 1.938 0.703 0.744 1.000 0.875 CB 1.309 9 residues pruned to eliminate duplicates Z: 8 17.092 2.019 0.767 0.749 1.000 0.714 CA 1.449 8 residues pruned to eliminate duplicates Z: 10 9.092 1.711 0.478 0.544 1.000 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 9 14.833 1.894 0.726 0.737 1.000 0.875 CB 1.297 9 residues pruned to eliminate duplicates Z: 11 13.162 1.911 0.602 0.700 0.900 0.700 CA 1.259 11 residues pruned to eliminate duplicates Z: 14 10.899 1.552 0.724 0.529 0.923 0.538 CA 1.190 14 residues pruned to eliminate duplicates Z: 10 15.426 1.910 0.646 0.667 1.000 0.778 CA 1.402 10 residues pruned to eliminate duplicates Z: 12 12.995 1.737 1.014 0.592 0.909 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 6 6.103 1.710 0.608 0.478 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 14 12.537 1.869 0.580 0.439 0.923 0.308 CA 1.359 14 residues pruned to eliminate duplicates Z: 15 13.417 1.830 0.898 0.401 0.929 0.500 CA 1.234 15 residues pruned to eliminate duplicates Z: 17 11.694 1.778 0.677 0.417 0.812 0.312 CA 1.317 17 residues pruned to eliminate duplicates Z: 14 12.262 1.840 0.685 0.474 0.923 0.385 CA 1.220 14 residues pruned to eliminate duplicates Z: 15 11.488 1.783 0.623 0.497 0.857 0.500 CA 1.241 14 residues pruned to eliminate duplicates Z: 14 12.992 1.893 0.609 0.408 0.923 0.462 CA 1.412 14 residues pruned to eliminate duplicates Z: 13 13.113 1.924 0.707 0.480 0.917 0.500 CA 1.283 13 residues pruned to eliminate duplicates Z: 14 11.762 1.819 0.583 0.428 0.923 0.462 CA 1.323 14 residues pruned to eliminate duplicates Z: 8 8.556 1.677 0.360 0.616 1.000 0.714 N 1.270 8 residues pruned to eliminate duplicates Z: 7 7.858 1.460 0.657 0.860 1.000 1.000 CA 0.975 7 residues pruned to eliminate duplicates Z: 9 10.979 1.665 0.525 0.739 1.000 0.750 N 1.234 9 residues pruned to eliminate duplicates Z: 8 6.470 1.521 0.436 0.784 1.000 0.571 CA 0.872 7 residues pruned to eliminate duplicates Z: 6 7.256 1.686 0.681 0.852 1.000 0.600 CA 0.847 7 residues pruned to eliminate duplicates Z: 14 24.190 2.051 1.044 0.873 0.846 0.308 CA 1.377 14 residues pruned to eliminate duplicates Z: 61 51.119 2.203 0.859 0.631 0.933 0.683 CA 1.526 61 residues pruned to eliminate duplicates Z: 62 52.648 2.180 0.935 0.619 0.934 0.590 CB 1.529 62 residues pruned to eliminate duplicates Z: 56 52.281 2.173 0.933 0.658 0.964 0.582 CA 1.505 56 residues pruned to eliminate duplicates Z: 62 54.545 2.135 0.968 0.643 0.967 0.574 CB 1.503 62 residues pruned to eliminate duplicates Z: 61 52.624 2.164 0.924 0.669 0.900 0.600 CA 1.551 61 residues pruned to eliminate duplicates Z: 58 55.446 2.183 0.945 0.682 0.947 0.596 CA 1.544 58 residues pruned to eliminate duplicates Z: 60 46.377 2.147 0.819 0.594 0.932 0.559 CA 1.516 60 residues pruned to eliminate duplicates Z: 58 53.885 2.206 0.884 0.665 0.965 0.719 CA 1.527 58 residues pruned to eliminate duplicates Z: 63 49.750 2.165 0.784 0.634 0.952 0.661 CA 1.516 63 residues pruned to eliminate duplicates Z: 63 46.464 2.152 0.785 0.622 0.919 0.629 CA 1.489 63 residues pruned to eliminate duplicates Z: 62 49.260 2.188 0.810 0.645 0.902 0.721 CA 1.543 62 residues pruned to eliminate duplicates Z: 21 30.608 2.219 0.855 0.653 0.950 0.550 CB 1.518 21 residues pruned to eliminate duplicates Z: 29 33.576 2.184 0.808 0.614 1.000 0.643 CA 1.442 29 residues pruned to eliminate duplicates Z: 59 53.399 2.178 0.871 0.682 0.948 0.707 CA 1.534 59 residues pruned to eliminate duplicates Z: 58 54.588 2.208 0.941 0.672 0.930 0.632 CA 1.548 58 residues pruned to eliminate duplicates Z: 59 51.561 2.191 0.868 0.661 0.931 0.690 CA 1.531 59 residues pruned to eliminate duplicates Z: 59 49.565 2.196 0.832 0.653 0.914 0.603 CA 1.536 59 residues pruned to eliminate duplicates Z: 30 33.127 2.125 0.883 0.609 0.966 0.586 CB 1.435 30 residues pruned to eliminate duplicates Z: 63 50.930 2.175 0.865 0.618 0.919 0.613 CB 1.551 63 residues pruned to eliminate duplicates Z: 58 49.055 2.181 0.817 0.668 0.912 0.614 CA 1.539 58 residues pruned to eliminate duplicates Z: 62 55.348 2.195 0.886 0.641 0.967 0.590 CB 1.551 62 residues pruned to eliminate duplicates Z: 64 46.149 2.138 0.809 0.603 0.921 0.540 CA 1.481 64 residues pruned to eliminate duplicates Z: 58 53.757 2.201 0.854 0.680 0.965 0.561 CA 1.533 58 residues pruned to eliminate duplicates Z: 45 46.144 2.206 0.881 0.659 0.909 0.682 CA 1.591 45 residues pruned to eliminate duplicates Z: 59 49.651 2.181 0.758 0.693 0.948 0.672 CA 1.503 59 residues pruned to eliminate duplicates Z: 58 54.645 2.213 0.873 0.669 0.965 0.561 CA 1.549 58 residues pruned to eliminate duplicates Z: 58 53.881 2.208 0.841 0.692 0.947 0.789 CA 1.554 58 residues pruned to eliminate duplicates Z: 36 34.234 2.022 0.790 0.623 0.914 0.571 CB 1.558 36 residues pruned to eliminate duplicates Z: 36 35.634 2.143 0.761 0.619 0.943 0.629 CB 1.513 36 residues pruned to eliminate duplicates Z: 66 51.253 2.133 0.841 0.639 0.938 0.569 CB 1.514 66 residues pruned to eliminate duplicates Z: 51 38.378 2.128 0.816 0.556 0.900 0.560 CB 1.477 51 residues pruned to eliminate duplicates Z: 62 48.909 2.153 0.826 0.615 0.934 0.557 CB 1.529 62 residues pruned to eliminate duplicates Z: 61 55.408 2.197 0.936 0.638 0.950 0.517 CB 1.555 61 residues pruned to eliminate duplicates Z: 59 56.461 2.204 0.928 0.657 0.983 0.483 CA 1.535 59 residues pruned to eliminate duplicates Z: 37 30.277 2.069 0.768 0.601 0.861 0.583 CB 1.456 37 residues pruned to eliminate duplicates Z: 62 53.545 2.189 0.903 0.630 0.934 0.689 CA 1.558 62 residues pruned to eliminate duplicates Z: 62 53.617 2.194 0.943 0.617 0.918 0.557 CB 1.571 62 residues pruned to eliminate duplicates Z: 58 53.312 2.205 0.908 0.667 0.947 0.684 CA 1.518 58 residues pruned to eliminate duplicates Z: 58 59.085 2.209 0.951 0.696 0.982 0.526 CA 1.544 58 residues pruned to eliminate duplicates Z: 64 49.274 2.156 0.867 0.607 0.921 0.571 CA 1.513 64 residues pruned to eliminate duplicates Z: 63 53.326 2.172 0.905 0.621 0.952 0.548 CA 1.534 63 residues pruned to eliminate duplicates Z: 62 52.325 2.178 0.850 0.629 0.951 0.574 CB 1.549 62 residues pruned to eliminate duplicates Z: 64 51.854 2.139 0.899 0.624 0.937 0.571 CA 1.528 64 residues pruned to eliminate duplicates Z: 62 53.747 2.196 0.920 0.630 0.918 0.492 CB 1.573 62 residues pruned to eliminate duplicates Z: 62 53.960 2.206 0.893 0.637 0.934 0.574 CA 1.557 62 residues pruned to eliminate duplicates Z: 32 41.847 2.202 0.911 0.754 0.935 0.742 CA 1.522 32 residues pruned to eliminate duplicates Z: 58 58.956 2.217 0.977 0.667 0.965 0.544 CA 1.583 58 residues pruned to eliminate duplicates Z: 59 54.174 2.176 0.939 0.665 0.948 0.621 CA 1.526 59 residues pruned to eliminate duplicates Z: 62 50.238 2.192 0.807 0.626 0.934 0.754 CA 1.544 62 residues pruned to eliminate duplicates Z: 62 52.133 2.193 0.892 0.621 0.934 0.525 CA 1.535 62 residues pruned to eliminate duplicates Z: 58 54.769 2.212 0.905 0.663 0.947 0.667 CA 1.562 58 residues pruned to eliminate duplicates Z: 60 56.198 2.196 0.860 0.694 0.966 0.627 CB 1.552 60 residues pruned to eliminate duplicates Z: 62 52.992 2.202 0.842 0.630 0.951 0.590 CA 1.557 62 residues pruned to eliminate duplicates Z: 58 56.024 2.209 0.890 0.682 0.982 0.649 CA 1.530 58 residues pruned to eliminate duplicates Z: 59 53.192 2.196 0.865 0.664 0.948 0.603 CA 1.544 59 residues pruned to eliminate duplicates Z: 62 49.703 2.195 0.782 0.608 0.951 0.492 CA 1.544 62 residues pruned to eliminate duplicates Z: 62 53.825 2.203 0.952 0.614 0.918 0.590 CA 1.566 62 residues pruned to eliminate duplicates Z: 65 51.590 2.131 0.887 0.607 0.984 0.609 CA 1.472 65 residues pruned to eliminate duplicates Z: 8 8.320 1.985 0.327 0.380 1.000 0.571 CA 1.357 5 residues pruned to eliminate duplicates Z: 6 6.682 1.858 0.031 0.649 1.000 1.000 CB 1.358 6 residues pruned to eliminate duplicates Z: 11 10.657 1.803 0.685 0.517 0.900 0.400 CB 1.213 11 residues pruned to eliminate duplicates Z: 9 8.365 1.862 0.410 0.424 0.875 0.500 CB 1.392 9 residues pruned to eliminate duplicates Z: 10 15.397 1.876 0.667 0.626 1.000 0.556 CA 1.458 9 residues pruned to eliminate duplicates Z: 9 14.401 1.824 0.610 0.719 1.000 0.250 CB 1.423 8 residues pruned to eliminate duplicates Z: 8 11.258 1.884 0.389 0.756 0.857 0.429 CA 1.510 8 residues pruned to eliminate duplicates Z: 11 10.777 1.851 0.635 0.608 0.800 0.500 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 11.910 1.728 0.691 0.631 1.000 0.625 CA 1.274 10 residues pruned to eliminate duplicates Z: 8 12.187 1.800 0.579 0.720 1.000 0.857 CA 1.328 8 residues pruned to eliminate duplicates Z: 8 13.982 1.799 0.837 0.709 1.000 0.857 CB 1.323 8 residues pruned to eliminate duplicates Z: 7 6.006 1.468 0.586 0.734 1.000 0.667 CB 0.853 7 residues pruned to eliminate duplicates Z: 14 6.605 1.614 0.369 0.463 0.769 0.462 CB 1.119 14 residues pruned to eliminate duplicates Z: 10 10.947 1.683 0.636 0.551 0.889 0.778 CA 1.418 11 residues pruned to eliminate duplicates Z: 6 10.476 1.810 0.681 0.809 1.000 0.800 CB 1.176 6 residues pruned to eliminate duplicates Z: 25 20.002 1.949 0.837 0.619 0.833 0.417 CA 1.223 25 residues pruned to eliminate duplicates Z: 22 24.584 2.134 0.805 0.595 0.952 0.619 CA 1.336 22 residues pruned to eliminate duplicates Z: 62 50.498 2.140 0.874 0.660 0.934 0.639 CA 1.487 62 residues pruned to eliminate duplicates Z: 24 17.535 1.991 0.703 0.535 0.870 0.435 CA 1.198 24 residues pruned to eliminate duplicates Z: 29 20.110 1.990 0.585 0.506 0.857 0.429 CA 1.398 29 residues pruned to eliminate duplicates Z: 24 19.078 2.006 0.677 0.573 0.913 0.391 CB 1.207 24 residues pruned to eliminate duplicates Z: 22 26.875 2.097 0.845 0.611 1.000 0.381 CA 1.364 22 residues pruned to eliminate duplicates Z: 15 12.162 1.916 0.671 0.654 0.857 0.214 CA 1.026 15 residues pruned to eliminate duplicates Z: 29 26.546 2.157 0.738 0.537 0.893 0.536 CB 1.445 29 residues pruned to eliminate duplicates Z: 25 12.078 1.796 0.555 0.421 0.792 0.417 CA 1.211 25 residues pruned to eliminate duplicates Z: 57 47.400 2.173 0.791 0.660 0.946 0.696 CA 1.483 57 residues pruned to eliminate duplicates Z: 58 48.408 2.163 0.826 0.665 0.965 0.649 CA 1.444 58 residues pruned to eliminate duplicates Z: 58 48.675 2.180 0.833 0.671 0.947 0.667 CA 1.454 58 residues pruned to eliminate duplicates Z: 29 28.325 2.004 0.949 0.584 0.929 0.393 CA 1.362 29 residues pruned to eliminate duplicates Z: 22 23.602 2.104 0.727 0.599 0.952 0.333 CB 1.355 22 residues pruned to eliminate duplicates Z: 73 40.395 2.052 0.721 0.545 0.903 0.528 CA 1.429 68 residues pruned to eliminate duplicates Z: 74 41.940 2.091 0.748 0.575 0.877 0.589 CA 1.424 34 residues pruned to eliminate duplicates Z: 8 7.839 1.555 0.900 0.327 1.000 0.429 C 1.213 8 residues pruned to eliminate duplicates Z: 14 7.510 1.992 0.394 0.284 0.769 0.462 CA 1.245 14 residues pruned to eliminate duplicates Z: 57 44.636 2.165 0.880 0.620 0.911 0.661 CA 1.437 57 residues pruned to eliminate duplicates Z: 76 45.131 2.047 0.826 0.565 0.933 0.547 CA 1.403 76 residues pruned to eliminate duplicates Z: 56 38.413 2.085 0.848 0.582 0.909 0.564 CA 1.367 56 residues pruned to eliminate duplicates Z: 63 41.552 2.122 0.780 0.606 0.935 0.629 CA 1.350 63 residues pruned to eliminate duplicates Z: 6 5.903 1.542 0.761 0.433 1.000 0.600 CA 1.042 6 residues pruned to eliminate duplicates Z: 61 45.934 2.134 0.881 0.608 0.917 0.567 CA 1.455 61 residues pruned to eliminate duplicates Z: 60 43.922 2.149 0.830 0.616 0.898 0.661 CA 1.450 60 residues pruned to eliminate duplicates Z: 68 40.403 2.095 0.743 0.599 0.910 0.657 CA 1.351 68 residues pruned to eliminate duplicates Z: 64 47.110 2.125 0.859 0.615 0.937 0.587 CA 1.439 64 residues pruned to eliminate duplicates Z: 74 55.108 2.122 0.862 0.622 0.959 0.589 CB 1.517 62 residues pruned to eliminate duplicates Z: 22 26.612 1.959 0.713 0.910 0.905 0.571 CA 1.357 22 residues pruned to eliminate duplicates Z: 46 45.222 2.193 0.913 0.618 0.933 0.733 CA 1.540 46 residues pruned to eliminate duplicates Z: 43 30.537 1.968 0.776 0.580 0.881 0.524 CA 1.417 43 residues pruned to eliminate duplicates Z: 58 49.007 2.175 0.907 0.651 0.912 0.579 CA 1.490 58 residues pruned to eliminate duplicates Z: 39 36.869 2.068 0.882 0.651 0.921 0.579 CA 1.449 39 residues pruned to eliminate duplicates Z: 62 49.257 2.144 0.896 0.647 0.918 0.623 CA 1.473 62 residues pruned to eliminate duplicates Z: 58 50.003 2.169 0.950 0.650 0.947 0.719 CA 1.438 58 residues pruned to eliminate duplicates Z: 47 43.511 2.164 0.880 0.623 0.935 0.696 CA 1.501 47 residues pruned to eliminate duplicates Z: 58 48.505 2.172 0.916 0.642 0.930 0.667 CA 1.454 58 residues pruned to eliminate duplicates Z: 62 49.204 2.139 0.894 0.637 0.918 0.557 CB 1.490 62 residues pruned to eliminate duplicates Z: 69 45.530 2.138 0.832 0.630 0.868 0.647 CA 1.437 69 residues pruned to eliminate duplicates Z: 56 33.424 1.986 0.820 0.528 0.855 0.509 CA 1.420 56 residues pruned to eliminate duplicates Z: 75 51.732 2.091 0.847 0.599 0.959 0.581 CA 1.477 75 residues pruned to eliminate duplicates Z: 59 45.300 2.136 0.862 0.579 0.914 0.552 CA 1.516 59 residues pruned to eliminate duplicates Z: 68 44.552 2.106 0.767 0.601 0.925 0.522 CB 1.435 68 residues pruned to eliminate duplicates Z: 60 55.832 2.177 1.014 0.652 0.966 0.593 CA 1.490 60 residues pruned to eliminate duplicates Z: 57 51.805 2.169 0.932 0.658 0.946 0.536 CA 1.508 57 residues pruned to eliminate duplicates Z: 62 45.051 2.138 0.814 0.607 0.918 0.557 CA 1.463 62 residues pruned to eliminate duplicates Z: 6 5.129 1.613 0.638 0.360 0.800 0.800 C 1.261 Z: 65 38.652 2.079 0.693 0.592 0.875 0.594 CA 1.437 65 residues pruned to eliminate duplicates Z: 61 40.625 2.093 0.753 0.587 0.917 0.633 CB 1.435 61 residues pruned to eliminate duplicates Z: 63 43.403 2.116 0.745 0.617 0.935 0.548 CA 1.428 63 residues pruned to eliminate duplicates Z: 62 51.795 2.131 0.947 0.648 0.934 0.541 CB 1.490 62 residues pruned to eliminate duplicates Z: 8 5.591 1.900 0.394 0.435 0.714 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 49 41.924 2.142 0.748 0.604 0.958 0.646 CB 1.528 49 residues pruned to eliminate duplicates Z: 63 49.940 2.109 0.931 0.625 0.903 0.581 CA 1.533 63 residues pruned to eliminate duplicates Z: 77 49.869 2.075 0.787 0.621 0.961 0.579 CA 1.432 77 residues pruned to eliminate duplicates Z: 77 48.445 2.070 0.853 0.607 0.921 0.487 CA 1.421 82 residues pruned to eliminate duplicates Z: 6 3.118 1.403 0.559 0.283 0.800 0.000 CA 1.018 Z: 13 22.883 2.029 1.017 0.676 0.917 0.417 CA 1.498 19 residues pruned to eliminate duplicates Z: 14 15.668 1.984 0.671 0.501 0.923 0.308 CA 1.419 14 residues pruned to eliminate duplicates Z: 84 44.422 2.033 0.695 0.609 0.916 0.566 CA 1.393 84 residues pruned to eliminate duplicates Z: 76 47.614 2.091 0.823 0.620 0.880 0.560 CA 1.464 76 residues pruned to eliminate duplicates Z: 15 17.879 1.886 0.908 0.594 0.857 0.357 CA 1.416 15 residues pruned to eliminate duplicates Z: 76 49.799 2.101 0.814 0.614 0.920 0.587 CA 1.472 76 residues pruned to eliminate duplicates Z: 13 19.365 1.927 0.962 0.599 0.917 0.583 CA 1.467 13 residues pruned to eliminate duplicates Z: 16 12.455 2.027 0.611 0.517 0.733 0.600 CA 1.320 16 residues pruned to eliminate duplicates Z: 83 45.413 2.080 0.824 0.591 0.878 0.646 CA 1.380 83 residues pruned to eliminate duplicates Z: 19 17.427 2.001 0.543 0.581 0.889 0.611 CA 1.386 12 residues pruned to eliminate duplicates Z: 83 42.559 2.069 0.677 0.603 0.878 0.610 CA 1.400 82 residues pruned to eliminate duplicates Z: 83 48.797 2.085 0.773 0.610 0.915 0.646 CA 1.436 83 residues pruned to eliminate duplicates Z: 17 11.199 1.703 0.593 0.551 0.812 0.625 CB 1.208 35 residues pruned to eliminate duplicates Z: 8 5.474 1.415 0.711 0.545 0.857 0.571 O 0.953 8 residues pruned to eliminate duplicates Z: 8 14.483 1.887 0.557 0.768 1.000 0.857 CB 1.469 8 residues pruned to eliminate duplicates Z: 16 14.134 1.820 0.610 0.537 0.867 0.467 CB 1.386 17 residues pruned to eliminate duplicates Z: 15 26.197 2.087 0.679 0.925 1.000 0.643 CA 1.402 Z: 15 30.524 2.110 0.886 0.936 1.000 0.571 CA 1.428 15 residues pruned to eliminate duplicates Z: 15 28.384 2.087 1.018 0.919 0.929 0.429 CA 1.366 15 residues pruned to eliminate duplicates Z: 23 24.329 2.085 0.799 0.718 0.955 0.636 CB 1.190 15 residues pruned to eliminate duplicates Z: 15 29.893 2.093 0.910 0.923 1.000 0.643 CB 1.405 15 residues pruned to eliminate duplicates Z: 15 29.165 2.107 0.810 0.939 1.000 0.643 CB 1.420 15 residues pruned to eliminate duplicates Z: 31 29.624 2.020 0.937 0.649 0.933 0.500 CB 1.289 23 residues pruned to eliminate duplicates Z: 15 27.293 2.078 0.885 0.905 0.929 0.571 CA 1.427 15 residues pruned to eliminate duplicates Z: 16 25.595 1.947 1.003 0.901 0.933 0.733 CB 1.296 16 residues pruned to eliminate duplicates Z: 62 49.388 2.067 0.906 0.704 0.967 0.590 CB 1.378 31 residues pruned to eliminate duplicates Z: 14 29.519 2.098 0.929 0.910 1.000 0.385 CA 1.435 14 residues pruned to eliminate duplicates Z: 30 29.172 2.023 0.904 0.657 0.931 0.448 CB 1.307 30 residues pruned to eliminate duplicates Z: 17 26.321 1.941 0.876 0.875 1.000 0.375 CB 1.315 15 residues pruned to eliminate duplicates Z: 15 29.419 2.093 0.977 0.928 1.000 0.429 CB 1.331 15 residues pruned to eliminate duplicates Z: 29 28.131 2.091 0.890 0.666 0.893 0.679 CB 1.292 29 residues pruned to eliminate duplicates Z: 40 30.754 2.046 0.836 0.599 0.923 0.538 CB 1.292 40 residues pruned to eliminate duplicates Z: 32 27.731 1.977 0.872 0.648 0.903 0.742 CB 1.298 32 residues pruned to eliminate duplicates Z: 19 13.959 1.941 0.607 0.477 0.889 0.611 CB 1.215 19 residues pruned to eliminate duplicates Z: 32 30.490 1.982 1.024 0.654 0.903 0.742 CB 1.310 33 residues pruned to eliminate duplicates Z: 21 27.158 2.009 0.811 0.879 1.000 0.450 CA 1.210 21 residues pruned to eliminate duplicates Z: 33 32.926 2.096 0.872 0.701 0.969 0.688 CA 1.274 33 residues pruned to eliminate duplicates Z: 32 39.100 2.143 0.898 0.752 1.000 0.774 CA 1.379 33 residues pruned to eliminate duplicates Z: 21 29.844 2.031 1.004 0.912 0.950 0.550 CA 1.222 21 residues pruned to eliminate duplicates Z: 40 43.250 2.115 0.980 0.689 0.974 0.718 CA 1.427 40 residues pruned to eliminate duplicates Z: 61 48.274 2.094 0.844 0.713 0.950 0.617 CA 1.400 61 residues pruned to eliminate duplicates Z: 33 35.687 2.092 0.888 0.720 0.969 0.656 CA 1.351 33 residues pruned to eliminate duplicates Z: 34 37.295 2.113 0.932 0.692 0.970 0.727 CA 1.376 34 residues pruned to eliminate duplicates Z: 61 48.413 2.092 0.899 0.664 0.950 0.567 CB 1.422 61 residues pruned to eliminate duplicates Z: 33 36.760 2.068 0.999 0.727 1.000 0.594 CA 1.281 33 residues pruned to eliminate duplicates Z: 31 35.062 2.107 0.929 0.760 0.967 0.667 CA 1.293 31 residues pruned to eliminate duplicates Z: 61 47.252 2.066 0.884 0.686 0.950 0.467 CB 1.392 61 residues pruned to eliminate duplicates Z: 31 42.545 2.150 1.079 0.780 1.000 0.667 CA 1.358 31 residues pruned to eliminate duplicates Z: 20 29.699 2.097 0.829 0.914 1.000 0.684 CA 1.257 20 residues pruned to eliminate duplicates Z: 47 36.268 2.037 0.869 0.608 0.891 0.630 CA 1.423 47 residues pruned to eliminate duplicates Z: 36 33.400 2.063 0.785 0.662 0.971 0.629 CA 1.359 36 residues pruned to eliminate duplicates Z: 33 37.275 2.094 0.925 0.731 0.969 0.719 CA 1.371 33 residues pruned to eliminate duplicates Z: 34 33.126 2.082 0.851 0.697 0.909 0.606 CA 1.375 34 residues pruned to eliminate duplicates Z: 32 40.654 2.137 0.974 0.762 1.000 0.742 CA 1.372 32 residues pruned to eliminate duplicates Z: 42 36.156 2.066 0.977 0.655 0.951 0.634 CA 1.258 90 residues pruned to eliminate duplicates Z: 7 4.467 1.758 0.673 0.251 0.833 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 50 34.787 2.010 0.796 0.612 0.898 0.571 CA 1.379 50 residues pruned to eliminate duplicates Z: 40 38.873 2.097 0.886 0.655 0.949 0.615 CA 1.437 40 residues pruned to eliminate duplicates Z: 31 36.358 2.076 0.867 0.728 1.000 0.567 CA 1.395 31 residues pruned to eliminate duplicates Z: 33 36.893 2.089 0.887 0.730 0.969 0.656 CA 1.388 33 residues pruned to eliminate duplicates Z: 62 46.219 2.087 0.828 0.679 0.918 0.705 CA 1.433 62 residues pruned to eliminate duplicates Z: 62 50.862 2.091 0.903 0.695 0.951 0.623 CB 1.440 62 residues pruned to eliminate duplicates Z: 64 46.412 2.045 0.821 0.697 0.937 0.651 CB 1.400 64 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 10 B: 21 C: 7 D: 10 E: 8 F: 72 G: 17 H: 21 I: 45 J: 7 CC for partial structure against native data = 26.46 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.370, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.429, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.505, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.514, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.523, Connect. = 0.764 for dens.mod. cycle 5 = 0.300, Contrast = 0.526, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.770 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.535, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.535, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2477 peaks > 0.5 sigma used to seed fragment search Space for about 417 unique residues taking solvent into account 452 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 57 34.134 1.915 0.784 0.651 0.893 0.589 CB 1.299 B: 42 37.637 1.976 0.862 0.712 0.927 0.732 CA 1.422 29 residues pruned to eliminate duplicates C: 38 36.853 2.132 0.935 0.684 0.946 0.649 CA 1.312 38 residues pruned to eliminate duplicates D: 28 28.243 2.053 0.981 0.682 0.963 0.593 CA 1.174 28 residues pruned to eliminate duplicates E: 20 34.246 2.187 0.834 0.918 0.947 0.632 CA 1.458 F: 62 50.138 2.173 0.838 0.631 0.934 0.525 CA 1.521 20 residues pruned to eliminate duplicates G: 20 19.963 2.047 0.462 0.943 1.000 0.947 CA 1.061 H: 17 20.683 1.963 0.701 0.881 0.875 0.812 CA 1.282 I: 31 32.255 1.972 0.957 0.741 0.933 0.700 CB 1.318 31 residues pruned to eliminate duplicates J: 16 12.581 1.763 0.675 0.430 0.933 0.400 CB 1.267 K: 18 24.871 2.035 0.658 0.931 0.824 0.471 CA 1.517 18 residues pruned to eliminate duplicates L: 33 27.788 1.905 0.923 0.608 0.906 0.531 CA 1.335 17 residues pruned to eliminate duplicates M: 9 15.113 1.843 0.785 0.766 1.000 0.750 CB 1.283 N: 9 8.145 1.695 0.297 0.786 0.875 0.750 CA 1.164 O: 20 27.809 2.151 0.649 0.885 0.947 0.579 CA 1.371 20 residues pruned to eliminate duplicates P: 6 5.799 1.509 0.431 0.756 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Q: 19 36.343 2.220 0.829 0.930 0.944 0.444 CA 1.562 19 residues pruned to eliminate duplicates R: 41 29.282 2.070 0.683 0.632 0.900 0.800 CA 1.305 94 residues pruned to eliminate duplicates S: 16 26.716 2.247 0.549 0.913 0.933 0.733 CA 1.503 16 residues pruned to eliminate duplicates T: 46 31.799 1.898 0.846 0.600 0.933 0.533 CA 1.318 46 residues pruned to eliminate duplicates U: 14 19.465 1.895 0.877 0.665 0.923 0.615 CA 1.411 V: 16 27.784 2.098 0.772 0.913 1.000 0.733 CA 1.366 W: 32 29.569 1.983 0.794 0.668 0.935 0.548 CB 1.366 16 residues pruned to eliminate duplicates X: 20 20.554 2.108 0.403 0.913 0.947 0.842 CA 1.191 Y: 20 28.144 2.026 0.951 0.878 0.895 0.421 CA 1.325 20 residues pruned to eliminate duplicates Z: 31 33.384 1.983 0.868 0.765 0.933 0.733 CA 1.394 31 residues pruned to eliminate duplicates Z: 14 16.565 1.870 1.002 0.432 1.000 0.538 N 1.317 Z: 61 48.015 2.111 0.782 0.705 0.950 0.733 CA 1.440 122 residues pruned to eliminate duplicates Z: 6 3.999 1.632 0.134 0.592 0.800 0.800 CA 1.107 Z: 16 19.828 2.098 0.515 0.916 0.867 0.600 CA 1.312 16 residues pruned to eliminate duplicates Z: 20 23.315 2.080 0.648 0.903 1.000 0.579 CA 1.112 20 residues pruned to eliminate duplicates Z: 6 9.268 1.827 0.435 0.644 1.000 1.000 O 1.382 Z: 11 10.045 1.753 0.495 0.604 0.800 0.600 CA 1.373 Z: 62 49.871 2.170 0.824 0.629 0.934 0.541 CA 1.530 62 residues pruned to eliminate duplicates Z: 21 32.325 2.110 0.656 0.914 1.000 0.700 CA 1.463 21 residues pruned to eliminate duplicates Z: 20 30.691 2.126 0.777 0.892 0.947 0.579 CA 1.413 20 residues pruned to eliminate duplicates Z: 9 14.829 1.878 0.754 0.808 1.000 1.000 CA 1.217 Z: 21 20.903 2.029 0.454 0.847 1.000 0.850 CA 1.176 21 residues pruned to eliminate duplicates Z: 21 21.727 2.020 0.700 0.839 0.950 0.750 CA 1.112 21 residues pruned to eliminate duplicates Z: 60 41.035 2.187 0.709 0.605 0.864 0.576 CA 1.496 60 residues pruned to eliminate duplicates Z: 11 9.455 1.768 0.602 0.673 0.900 0.800 CB 0.999 11 residues pruned to eliminate duplicates Z: 59 39.520 2.153 0.665 0.643 0.914 0.621 CA 1.387 59 residues pruned to eliminate duplicates Z: 8 8.287 1.681 0.862 0.482 0.857 0.714 O 1.189 7 residues pruned to eliminate duplicates Z: 7 10.240 1.749 0.637 0.815 1.000 0.833 CA 1.110 Z: 17 30.070 2.024 1.061 0.893 0.938 0.625 CA 1.379 15 residues pruned to eliminate duplicates Z: 20 22.360 1.790 0.923 0.872 0.947 0.421 CB 1.147 Z: 50 35.443 2.040 0.717 0.593 0.918 0.612 CA 1.440 51 residues pruned to eliminate duplicates Z: 17 27.959 2.029 0.800 0.917 1.000 0.625 CA 1.351 17 residues pruned to eliminate duplicates Z: 28 16.390 1.952 0.690 0.317 0.815 0.407 CA 1.437 28 residues pruned to eliminate duplicates Z: 10 13.557 1.918 0.588 0.466 1.000 0.556 CA 1.535 Z: 62 44.840 2.093 0.836 0.672 0.934 0.443 CA 1.365 63 residues pruned to eliminate duplicates Z: 60 48.698 2.197 0.825 0.652 0.915 0.576 CA 1.500 60 residues pruned to eliminate duplicates Z: 79 46.685 2.145 0.698 0.581 0.885 0.577 CA 1.518 91 residues pruned to eliminate duplicates Z: 6 5.464 1.930 0.018 0.678 1.000 0.800 CB 1.056 Z: 13 18.290 2.010 0.685 0.868 0.917 0.583 CA 1.244 13 residues pruned to eliminate duplicates Z: 19 22.814 1.872 0.845 0.889 0.944 0.722 CA 1.187 20 residues pruned to eliminate duplicates Z: 63 40.263 2.057 0.742 0.631 0.903 0.597 CA 1.397 63 residues pruned to eliminate duplicates Z: 70 39.118 1.886 0.881 0.652 0.913 0.652 CB 1.262 29 residues pruned to eliminate duplicates Z: 72 47.499 2.145 0.759 0.595 0.901 0.535 CA 1.514 72 residues pruned to eliminate duplicates Z: 10 6.915 1.708 0.088 0.693 1.000 0.778 CB 1.040 6 residues pruned to eliminate duplicates Z: 12 8.415 1.648 1.003 0.535 0.727 0.727 CA 1.021 12 residues pruned to eliminate duplicates Z: 10 13.597 1.852 0.657 0.579 0.889 0.778 CA 1.541 7 residues pruned to eliminate duplicates Z: 19 26.667 1.868 0.917 0.927 1.000 0.667 CA 1.230 19 residues pruned to eliminate duplicates Z: 20 25.844 2.104 0.826 0.891 0.947 0.684 CA 1.171 20 residues pruned to eliminate duplicates Z: 22 27.550 1.986 0.771 0.892 0.952 0.810 CA 1.290 22 residues pruned to eliminate duplicates Z: 16 23.278 1.926 0.768 0.877 0.933 0.467 CB 1.374 16 residues pruned to eliminate duplicates Z: 13 17.523 1.836 0.708 0.876 1.000 0.667 CA 1.173 13 residues pruned to eliminate duplicates Z: 17 24.963 1.887 0.979 0.913 0.938 0.562 CA 1.262 17 residues pruned to eliminate duplicates Z: 20 33.870 2.158 0.863 0.917 0.947 0.316 CA 1.439 20 residues pruned to eliminate duplicates Z: 15 28.040 2.119 0.917 0.927 0.929 0.500 CA 1.393 15 residues pruned to eliminate duplicates Z: 64 46.684 2.152 0.797 0.614 0.952 0.619 CA 1.434 64 residues pruned to eliminate duplicates Z: 13 15.521 1.825 0.465 0.896 1.000 0.667 CA 1.201 13 residues pruned to eliminate duplicates Z: 7 9.116 1.767 0.498 0.781 1.000 0.667 CA 1.097 7 residues pruned to eliminate duplicates Z: 20 32.348 2.168 0.612 0.942 1.000 0.789 CA 1.472 20 residues pruned to eliminate duplicates Z: 34 41.448 2.180 0.883 0.710 0.970 0.667 CA 1.498 34 residues pruned to eliminate duplicates Z: 16 18.851 2.045 0.295 0.923 0.933 0.933 CA 1.385 16 residues pruned to eliminate duplicates Z: 49 40.941 2.196 0.791 0.596 0.875 0.542 CB 1.567 49 residues pruned to eliminate duplicates Z: 41 45.987 2.163 0.943 0.695 0.950 0.675 CA 1.523 41 residues pruned to eliminate duplicates Z: 7 9.603 1.728 0.589 0.810 1.000 0.833 CA 1.090 7 residues pruned to eliminate duplicates Z: 76 45.119 2.104 0.702 0.599 0.920 0.613 CA 1.439 76 residues pruned to eliminate duplicates Z: 68 47.078 2.167 0.814 0.576 0.910 0.493 CA 1.494 68 residues pruned to eliminate duplicates Z: 20 29.472 2.065 0.960 0.899 0.947 0.526 CA 1.261 20 residues pruned to eliminate duplicates Z: 9 15.641 2.009 0.624 0.769 1.000 0.875 CB 1.335 6 residues pruned to eliminate duplicates Z: 13 8.285 1.696 0.481 0.332 0.917 0.417 CB 1.248 13 residues pruned to eliminate duplicates Z: 31 35.464 1.953 1.004 0.776 0.967 0.667 CB 1.341 31 residues pruned to eliminate duplicates Z: 12 12.183 1.812 0.384 0.904 1.000 0.636 CA 1.043 12 residues pruned to eliminate duplicates Z: 12 14.533 1.952 0.723 0.541 0.909 0.545 CA 1.376 Z: 26 25.943 2.044 0.729 0.742 0.920 0.600 CA 1.285 26 residues pruned to eliminate duplicates Z: 13 23.158 2.069 0.919 0.881 1.000 0.500 CA 1.219 13 residues pruned to eliminate duplicates Z: 6 7.043 1.726 1.146 0.667 0.800 0.800 N 0.911 Z: 14 18.640 2.027 0.772 0.885 1.000 0.538 CA 1.039 14 residues pruned to eliminate duplicates Z: 18 20.779 1.914 0.679 0.876 0.882 0.471 CA 1.292 18 residues pruned to eliminate duplicates Z: 11 9.123 1.820 0.533 0.537 0.800 0.500 CA 1.247 11 residues pruned to eliminate duplicates Z: 21 28.327 2.079 0.763 0.859 0.950 0.450 CA 1.339 21 residues pruned to eliminate duplicates Z: 11 8.487 1.827 0.555 0.416 0.800 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 13 19.311 1.986 0.646 0.922 1.000 0.250 CA 1.200 13 residues pruned to eliminate duplicates Z: 13 16.954 1.915 0.682 0.886 1.000 0.583 CA 1.097 13 residues pruned to eliminate duplicates Z: 14 13.759 1.877 0.614 0.474 0.923 0.538 CB 1.401 16 residues pruned to eliminate duplicates Z: 12 13.252 1.836 0.593 0.587 0.909 0.455 CA 1.382 12 residues pruned to eliminate duplicates Z: 17 22.321 1.911 0.857 0.921 0.938 0.438 CB 1.181 17 residues pruned to eliminate duplicates Z: 20 18.496 2.073 0.316 0.916 0.947 0.684 CA 1.160 20 residues pruned to eliminate duplicates Z: 12 12.514 1.610 0.853 0.650 1.000 0.727 CB 1.099 12 residues pruned to eliminate duplicates Z: 9 14.028 1.913 0.631 0.709 0.875 0.500 CA 1.502 9 residues pruned to eliminate duplicates Z: 7 6.539 1.811 0.254 0.596 0.833 0.500 CB 1.287 Z: 21 22.658 2.028 0.376 0.913 1.000 0.800 CA 1.284 21 residues pruned to eliminate duplicates Z: 14 14.541 1.894 0.740 0.840 0.846 0.615 CA 1.079 14 residues pruned to eliminate duplicates Z: 14 11.064 1.717 0.481 0.569 1.000 0.538 CA 1.129 Z: 36 35.154 2.175 0.659 0.651 0.971 0.543 CA 1.473 36 residues pruned to eliminate duplicates Z: 19 26.569 2.171 0.670 0.933 1.000 0.944 CA 1.205 19 residues pruned to eliminate duplicates Z: 6 4.833 1.740 -0.159 0.786 1.000 1.000 CB 1.148 Z: 6 7.273 1.810 0.259 0.734 0.800 0.600 CB 1.446 6 residues pruned to eliminate duplicates Z: 12 14.791 2.029 0.599 0.533 1.000 0.455 CA 1.331 25 residues pruned to eliminate duplicates Z: 39 37.067 2.108 0.901 0.690 0.947 0.605 CA 1.330 39 residues pruned to eliminate duplicates Z: 7 7.264 1.873 0.581 0.496 0.833 0.500 CA 1.206 Z: 12 4.031 1.636 0.157 0.452 0.818 0.636 CB 0.825 12 residues pruned to eliminate duplicates Z: 8 8.096 1.625 0.612 0.599 0.857 0.714 CB 1.240 Z: 11 14.522 1.852 0.759 0.591 0.900 0.700 CB 1.435 Z: 22 12.876 1.784 0.361 0.531 0.857 0.524 CA 1.309 10 residues pruned to eliminate duplicates Z: 11 20.984 2.122 0.827 0.893 0.900 0.200 CA 1.365 11 residues pruned to eliminate duplicates Z: 10 13.752 1.804 0.990 0.750 0.889 0.889 CB 1.149 10 residues pruned to eliminate duplicates Z: 19 28.692 2.160 0.740 0.931 1.000 0.722 CA 1.258 19 residues pruned to eliminate duplicates Z: 29 17.496 1.820 0.764 0.542 0.857 0.464 CA 1.153 29 residues pruned to eliminate duplicates Z: 20 16.444 1.902 0.801 0.888 0.737 0.316 CA 1.077 20 residues pruned to eliminate duplicates Z: 59 52.490 2.202 0.812 0.658 0.983 0.569 CA 1.518 59 residues pruned to eliminate duplicates Z: 74 47.126 2.137 0.735 0.579 0.918 0.562 CA 1.502 84 residues pruned to eliminate duplicates Z: 6 9.790 1.824 0.570 0.798 1.000 1.000 CA 1.178 6 residues pruned to eliminate duplicates Z: 21 32.147 2.081 0.732 0.887 1.000 0.750 CA 1.438 21 residues pruned to eliminate duplicates Z: 17 23.801 1.881 0.816 0.911 0.938 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 12 4.515 1.611 0.141 0.500 0.818 0.545 CB 0.906 9 residues pruned to eliminate duplicates Z: 9 9.713 1.687 0.752 0.753 0.875 0.875 CB 1.059 9 residues pruned to eliminate duplicates Z: 13 20.299 1.921 0.726 0.898 1.000 0.500 CA 1.263 13 residues pruned to eliminate duplicates Z: 22 25.675 2.015 0.575 0.896 0.905 0.524 CA 1.398 22 residues pruned to eliminate duplicates Z: 30 24.409 1.933 0.835 0.609 0.931 0.448 CA 1.238 30 residues pruned to eliminate duplicates 6 1.465 1.552 -0.180 0.296 0.600 0.400 CB 1.078 ? Z: 19 18.907 1.849 0.509 0.882 0.944 0.722 CA 1.224 19 residues pruned to eliminate duplicates Z: 6 7.746 1.839 0.618 0.836 1.000 0.800 CB 0.871 6 residues pruned to eliminate duplicates Z: 46 41.230 2.082 0.825 0.637 0.978 0.644 CA 1.455 102 residues pruned to eliminate duplicates Z: 8 3.933 1.727 -0.250 0.768 0.857 0.857 CB 1.056 8 residues pruned to eliminate duplicates Z: 13 19.649 2.054 0.788 0.891 0.917 0.250 CA 1.211 13 residues pruned to eliminate duplicates Z: 16 22.306 1.976 0.842 0.853 1.000 0.267 CA 1.169 16 residues pruned to eliminate duplicates Z: 19 24.750 1.853 1.008 0.884 1.000 0.556 CB 1.133 Z: 13 14.775 1.839 0.662 0.874 0.833 0.750 CA 1.219 Z: 14 14.395 1.870 1.098 0.496 0.846 0.538 CA 1.208 14 residues pruned to eliminate duplicates Z: 17 21.866 2.008 0.527 0.902 1.000 0.875 CA 1.271 17 residues pruned to eliminate duplicates Z: 13 29.145 2.168 0.839 0.944 1.000 0.500 CA 1.461 13 residues pruned to eliminate duplicates Z: 8 3.141 1.663 0.019 0.438 0.857 0.571 CB 0.871 Z: 8 5.334 1.590 0.109 0.666 1.000 0.714 CB 0.980 11 residues pruned to eliminate duplicates Z: 7 14.037 2.177 0.784 0.568 0.833 0.500 CA 1.658 10 residues pruned to eliminate duplicates Z: 6 5.594 1.644 0.132 0.483 1.000 0.400 CA 1.367 Z: 10 13.575 1.798 0.612 0.654 1.000 0.889 CB 1.354 10 residues pruned to eliminate duplicates Z: 36 21.932 1.815 0.599 0.566 0.914 0.714 CB 1.311 55 residues pruned to eliminate duplicates Z: 7 11.269 1.717 0.692 0.728 1.000 0.833 O 1.289 15 residues pruned to eliminate duplicates Z: 6 3.640 1.560 0.384 0.828 0.800 0.800 CA 0.710 Z: 13 14.584 1.820 0.677 0.888 1.000 0.750 CA 0.995 13 residues pruned to eliminate duplicates Z: 7 11.689 2.074 0.387 0.694 1.000 0.833 CA 1.389 7 residues pruned to eliminate duplicates Z: 17 18.692 1.870 0.791 0.872 0.938 0.438 CB 1.085 Z: 19 25.254 2.056 0.718 0.799 0.944 0.556 CB 1.374 19 residues pruned to eliminate duplicates Z: 9 8.289 1.561 0.309 0.651 1.000 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 58 51.759 2.218 0.809 0.645 0.965 0.579 CA 1.547 71 residues pruned to eliminate duplicates Z: 12 13.709 1.782 0.784 0.538 0.909 0.636 CA 1.377 Z: 15 16.373 1.801 0.521 0.752 1.000 0.714 CA 1.276 15 residues pruned to eliminate duplicates Z: 9 13.314 1.958 0.971 0.614 1.000 0.750 CA 1.095 9 residues pruned to eliminate duplicates Z: 9 10.836 1.715 0.698 0.665 1.000 0.750 CA 1.129 6 residues pruned to eliminate duplicates Z: 12 17.039 1.978 0.744 0.860 1.000 0.545 CA 1.095 11 residues pruned to eliminate duplicates Z: 20 24.106 2.020 0.645 0.896 1.000 0.684 CA 1.192 20 residues pruned to eliminate duplicates Z: 13 15.088 1.800 0.695 0.893 0.917 0.667 CA 1.118 13 residues pruned to eliminate duplicates Z: 20 19.463 2.019 0.592 0.883 0.947 0.632 CA 1.060 20 residues pruned to eliminate duplicates Z: 13 18.538 2.026 0.975 0.923 0.917 0.667 CA 1.025 13 residues pruned to eliminate duplicates Z: 6 2.672 1.631 0.038 0.658 0.800 0.600 CB 0.762 Z: 9 8.699 1.717 0.125 0.767 1.000 0.750 CB 1.257 5 residues pruned to eliminate duplicates Z: 8 7.921 1.513 0.344 0.906 1.000 0.714 CB 1.048 Z: 14 16.126 1.954 0.629 0.743 0.923 0.538 CA 1.225 14 residues pruned to eliminate duplicates Z: 12 10.528 1.775 0.571 0.561 0.818 0.545 CA 1.311 10 residues pruned to eliminate duplicates Z: 14 8.244 1.690 0.140 0.453 1.000 0.615 CB 1.246 23 residues pruned to eliminate duplicates Z: 7 2.634 1.397 0.543 0.484 0.667 0.667 N 0.760 Z: 7 3.495 1.556 0.638 0.237 0.667 0.333 C 1.139 Z: 16 22.191 2.005 0.539 0.904 1.000 0.467 CB 1.323 16 residues pruned to eliminate duplicates Z: 29 18.870 1.823 0.684 0.586 0.929 0.500 CB 1.152 13 residues pruned to eliminate duplicates Z: 21 22.062 2.066 0.418 0.895 0.950 0.700 CA 1.270 21 residues pruned to eliminate duplicates Z: 11 10.858 1.763 0.609 0.610 0.900 0.700 CB 1.211 11 residues pruned to eliminate duplicates Z: 7 4.562 1.668 0.567 0.370 0.667 0.667 N 1.229 12 residues pruned to eliminate duplicates Z: 12 10.637 1.840 0.473 0.510 0.909 0.727 CA 1.288 12 residues pruned to eliminate duplicates Z: 9 9.387 1.804 0.424 0.611 1.000 0.750 CA 1.163 Z: 20 19.323 2.062 0.411 0.903 1.000 0.947 CA 1.086 20 residues pruned to eliminate duplicates Z: 7 3.032 1.315 0.653 0.410 0.667 0.500 CA 0.940 Z: 19 31.679 2.147 0.965 0.937 0.944 0.667 CA 1.305 19 residues pruned to eliminate duplicates Z: 8 12.010 1.805 0.419 0.894 1.000 0.714 CB 1.271 8 residues pruned to eliminate duplicates Z: 27 17.219 2.012 0.601 0.508 0.846 0.462 CB 1.229 27 residues pruned to eliminate duplicates Z: 13 18.399 2.038 0.881 0.872 0.833 0.333 CA 1.211 13 residues pruned to eliminate duplicates Z: 13 18.028 1.807 0.695 0.869 1.000 0.750 CA 1.241 13 residues pruned to eliminate duplicates Z: 15 11.436 1.650 0.648 0.558 1.000 0.714 CB 1.061 16 residues pruned to eliminate duplicates Z: 42 33.764 2.100 0.651 0.665 0.902 0.659 CB 1.446 42 residues pruned to eliminate duplicates Z: 17 10.834 1.616 0.935 0.425 0.875 0.562 CB 1.070 6 residues pruned to eliminate duplicates Z: 19 24.989 2.151 0.499 0.879 1.000 0.833 CA 1.325 19 residues pruned to eliminate duplicates Z: 10 3.825 1.319 0.592 0.313 0.778 0.222 CA 0.961 Z: 14 12.576 1.517 0.554 0.903 1.000 0.538 CA 1.054 Z: 19 13.305 1.874 0.757 0.347 0.833 0.389 CA 1.349 19 residues pruned to eliminate duplicates Z: 21 19.272 1.706 0.878 0.823 0.950 0.450 CA 1.070 17 residues pruned to eliminate duplicates Z: 6 6.257 1.833 0.222 0.680 0.800 0.600 CA 1.322 6 residues pruned to eliminate duplicates Z: 8 3.278 1.420 0.551 0.468 0.857 0.571 CB 0.678 8 residues pruned to eliminate duplicates Z: 20 15.046 1.877 0.702 0.420 0.789 0.526 CA 1.487 20 residues pruned to eliminate duplicates Z: 48 26.718 1.913 0.745 0.577 0.872 0.574 CB 1.243 48 residues pruned to eliminate duplicates Z: 13 18.325 1.966 0.641 0.824 1.000 0.583 CA 1.238 13 residues pruned to eliminate duplicates Z: 48 30.280 2.105 0.625 0.559 0.851 0.617 CA 1.432 48 residues pruned to eliminate duplicates Z: 10 6.815 1.736 0.279 0.389 1.000 0.667 CB 1.150 10 residues pruned to eliminate duplicates Z: 31 17.027 1.783 0.540 0.571 0.900 0.667 CB 1.175 31 residues pruned to eliminate duplicates Z: 25 24.712 1.826 0.972 0.735 0.917 0.708 CB 1.237 21 residues pruned to eliminate duplicates Z: 9 6.123 1.497 0.843 0.430 0.750 0.625 CA 1.125 9 residues pruned to eliminate duplicates Z: 7 5.436 1.521 0.634 0.758 1.000 0.667 CB 0.710 7 residues pruned to eliminate duplicates Z: 10 10.831 1.546 0.583 0.917 1.000 0.889 CB 1.041 8 residues pruned to eliminate duplicates Z: 19 18.030 1.827 0.643 0.913 0.889 0.500 CB 1.127 19 residues pruned to eliminate duplicates Z: 15 11.381 1.857 0.384 0.384 0.857 0.643 N 1.562 6 residues pruned to eliminate duplicates Z: 11 9.395 1.708 0.439 0.583 0.800 0.600 CA 1.395 11 residues pruned to eliminate duplicates Z: 10 4.832 1.517 0.088 0.764 1.000 0.556 CA 0.772 9 residues pruned to eliminate duplicates 6 1.422 1.421 0.144 0.296 0.600 0.600 CA 0.819 ? Z: 9 7.026 1.708 0.137 0.775 1.000 0.750 CB 1.004 7 residues pruned to eliminate duplicates Z: 17 15.690 1.924 0.309 0.910 1.000 0.812 CA 1.105 17 residues pruned to eliminate duplicates Z: 14 15.192 1.879 0.751 0.621 1.000 0.692 CA 1.143 15 residues pruned to eliminate duplicates Z: 74 49.821 2.138 0.779 0.595 0.945 0.575 CA 1.482 74 residues pruned to eliminate duplicates Z: 12 15.998 2.062 0.524 0.585 1.000 0.727 CA 1.415 12 residues pruned to eliminate duplicates Z: 18 23.959 1.855 0.890 0.926 1.000 0.765 CA 1.162 18 residues pruned to eliminate duplicates Z: 9 2.778 1.691 -0.070 0.288 1.000 0.500 CB 0.792 8 residues pruned to eliminate duplicates Z: 10 8.616 1.733 0.685 0.517 0.778 0.444 N 1.244 10 residues pruned to eliminate duplicates Z: 7 4.463 1.707 0.214 0.602 0.667 0.667 C 1.197 6 residues pruned to eliminate duplicates Z: 12 13.322 1.917 0.721 0.884 1.000 0.818 CA 0.879 12 residues pruned to eliminate duplicates Z: 8 10.260 1.652 0.400 0.710 1.000 0.571 N 1.386 8 residues pruned to eliminate duplicates Z: 10 10.918 1.757 0.364 0.669 0.889 0.778 CA 1.461 9 residues pruned to eliminate duplicates Z: 10 9.453 1.688 0.431 0.510 1.000 0.444 CB 1.291 10 residues pruned to eliminate duplicates Z: 7 9.425 1.809 0.359 0.703 1.000 0.833 CA 1.301 7 residues pruned to eliminate duplicates Z: 30 23.721 1.913 0.680 0.629 1.000 0.586 CB 1.214 30 residues pruned to eliminate duplicates Z: 13 12.740 2.041 0.331 0.892 0.833 0.667 CA 1.167 13 residues pruned to eliminate duplicates Z: 12 13.842 1.907 0.527 0.587 0.909 0.727 CB 1.450 12 residues pruned to eliminate duplicates Z: 19 20.516 1.842 0.715 0.918 0.944 0.833 CB 1.143 19 residues pruned to eliminate duplicates Z: 16 8.351 1.760 0.046 0.605 0.867 0.867 CB 1.222 10 residues pruned to eliminate duplicates Z: 20 25.125 2.078 0.697 0.889 0.947 0.632 CA 1.242 20 residues pruned to eliminate duplicates Z: 9 5.201 1.718 -0.156 0.719 1.000 0.625 CB 1.041 7 residues pruned to eliminate duplicates Z: 14 19.668 2.119 0.779 0.882 0.923 0.385 CA 1.134 14 residues pruned to eliminate duplicates Z: 7 4.594 1.637 0.534 0.615 0.833 0.667 CB 0.803 6 residues pruned to eliminate duplicates Z: 40 19.932 1.807 0.588 0.624 0.923 0.513 CB 1.072 42 residues pruned to eliminate duplicates Z: 74 36.325 2.087 0.703 0.546 0.822 0.521 CA 1.391 45 residues pruned to eliminate duplicates Z: 19 16.855 1.822 0.707 0.697 0.944 0.556 CB 1.130 19 residues pruned to eliminate duplicates Z: 6 3.167 1.535 0.014 0.487 0.800 0.600 CB 1.153 Z: 7 7.120 1.612 0.308 0.875 1.000 0.667 CB 1.003 7 residues pruned to eliminate duplicates Z: 11 13.573 1.828 0.732 0.600 0.900 0.600 CA 1.370 12 residues pruned to eliminate duplicates Z: 21 29.910 2.074 0.780 0.902 0.900 0.500 CA 1.436 21 residues pruned to eliminate duplicates Z: 18 17.109 1.816 0.612 0.882 0.941 0.706 CA 1.090 18 residues pruned to eliminate duplicates Z: 27 12.588 1.647 0.410 0.547 0.923 0.692 CA 1.100 30 residues pruned to eliminate duplicates Z: 7 6.000 1.887 -0.013 0.786 1.000 1.000 CB 1.023 Z: 6 4.762 1.715 0.641 0.276 0.800 0.400 CB 1.219 Z: 46 38.453 2.140 0.730 0.634 0.956 0.444 CA 1.429 28 residues pruned to eliminate duplicates Z: 18 21.439 1.862 0.827 0.907 0.941 0.588 CB 1.155 18 residues pruned to eliminate duplicates Z: 9 7.835 1.410 0.339 0.909 1.000 0.875 CB 1.042 9 residues pruned to eliminate duplicates Z: 13 14.335 1.653 0.695 0.865 0.917 0.500 CA 1.181 13 residues pruned to eliminate duplicates Z: 15 9.705 1.654 0.671 0.471 0.786 0.500 CB 1.230 15 residues pruned to eliminate duplicates Z: 6 4.627 1.288 0.652 0.704 1.000 0.600 CA 0.808 Z: 24 29.048 1.990 0.988 0.742 0.913 0.609 CB 1.350 24 residues pruned to eliminate duplicates Z: 14 11.779 1.860 0.404 0.890 1.000 0.538 CA 0.900 Z: 9 18.077 1.888 0.938 0.790 1.000 0.875 CA 1.354 10 residues pruned to eliminate duplicates Z: 6 2.362 1.439 0.493 0.199 0.600 0.400 O 1.173 Z: 14 13.005 1.758 0.654 0.796 0.923 0.615 CA 1.036 14 residues pruned to eliminate duplicates Z: 23 20.862 1.772 0.765 0.660 0.955 0.682 CA 1.284 23 residues pruned to eliminate duplicates Z: 13 7.411 1.651 0.471 0.575 0.833 0.750 CA 0.983 13 residues pruned to eliminate duplicates Z: 23 24.284 2.159 0.740 0.584 0.955 0.773 CA 1.332 23 residues pruned to eliminate duplicates Z: 9 12.598 1.865 0.564 0.683 1.000 0.500 CA 1.291 Z: 53 35.805 2.065 0.743 0.598 0.865 0.577 CA 1.452 53 residues pruned to eliminate duplicates 9 1.365 1.300 0.209 0.323 0.750 0.375 CB 0.498 ? Z: 22 30.193 2.041 0.683 0.911 0.952 0.667 CA 1.427 35 residues pruned to eliminate duplicates Z: 21 32.384 2.084 0.708 0.908 1.000 0.600 CA 1.445 21 residues pruned to eliminate duplicates Z: 10 5.627 1.689 -0.032 0.487 1.000 0.556 CB 1.163 10 residues pruned to eliminate duplicates Z: 49 36.007 2.163 0.726 0.562 0.896 0.521 CB 1.464 35 residues pruned to eliminate duplicates Z: 9 9.415 1.693 0.573 0.557 1.000 0.625 CA 1.183 Z: 12 6.654 1.675 0.620 0.552 0.727 0.636 CB 0.967 Z: 15 9.758 1.447 0.473 0.853 1.000 0.429 CA 0.904 15 residues pruned to eliminate duplicates Z: 21 23.956 1.999 0.667 0.887 0.900 0.250 CA 1.287 21 residues pruned to eliminate duplicates Z: 11 13.146 1.811 0.556 0.562 1.000 0.800 CA 1.389 10 residues pruned to eliminate duplicates Z: 10 3.954 1.579 0.126 0.392 0.667 0.556 CA 1.247 Z: 10 9.191 1.601 0.258 0.914 1.000 1.000 CA 1.076 10 residues pruned to eliminate duplicates Z: 19 32.221 2.117 0.778 0.910 1.000 0.667 CA 1.431 19 residues pruned to eliminate duplicates Z: 12 17.122 1.842 0.726 0.886 1.000 0.909 CA 1.172 12 residues pruned to eliminate duplicates Z: 17 20.377 1.846 0.561 0.884 1.000 0.875 CA 1.278 17 residues pruned to eliminate duplicates Z: 14 7.272 1.682 0.802 0.604 0.846 0.692 CB 0.713 14 residues pruned to eliminate duplicates Z: 73 45.285 2.133 0.739 0.559 0.917 0.569 CA 1.483 62 residues pruned to eliminate duplicates Z: 21 4.355 1.531 0.288 0.296 0.700 0.400 CB 0.887 Z: 34 21.866 1.793 0.707 0.670 0.909 0.636 CB 1.169 34 residues pruned to eliminate duplicates Z: 22 28.876 2.117 0.756 0.747 0.952 0.619 CB 1.428 22 residues pruned to eliminate duplicates Z: 9 11.347 1.982 0.581 0.810 0.750 0.375 CA 1.303 9 residues pruned to eliminate duplicates Z: 10 5.061 1.674 0.209 0.517 0.778 0.556 CA 1.054 10 residues pruned to eliminate duplicates Z: 32 39.700 2.234 0.852 0.704 0.968 0.742 CA 1.478 35 residues pruned to eliminate duplicates Z: 12 15.446 1.806 0.782 0.881 0.909 0.273 CB 1.152 12 residues pruned to eliminate duplicates Z: 12 12.652 1.920 0.599 0.566 0.909 0.455 CA 1.282 12 residues pruned to eliminate duplicates Z: 8 2.232 1.616 0.402 0.071 0.571 0.286 CA 1.140 6 1.887 1.389 -0.132 0.305 0.800 0.600 N 1.086 ? Z: 10 3.345 1.497 0.297 0.323 0.889 0.444 CB 0.785 Z: 7 2.608 1.393 0.518 0.271 0.667 0.167 CA 0.979 Z: 8 5.900 1.480 0.983 0.491 0.714 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 10 6.111 1.713 -0.080 0.592 0.889 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 49 35.621 2.036 0.840 0.608 0.896 0.542 CA 1.382 49 residues pruned to eliminate duplicates Z: 18 18.744 1.899 0.738 0.893 0.765 0.294 CA 1.293 18 residues pruned to eliminate duplicates Z: 34 35.472 2.096 0.980 0.625 0.939 0.455 CA 1.408 34 residues pruned to eliminate duplicates Z: 11 5.628 1.658 0.126 0.612 0.900 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 13 12.040 1.863 0.622 0.536 0.917 0.667 CA 1.211 13 residues pruned to eliminate duplicates Z: 12 10.193 1.713 0.665 0.458 1.000 0.636 CB 1.125 12 residues pruned to eliminate duplicates Z: 13 12.861 1.720 0.681 0.827 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 19 22.259 2.066 0.560 0.880 0.944 0.611 CA 1.249 19 residues pruned to eliminate duplicates Z: 10 4.967 1.498 0.029 0.542 1.000 0.556 C 1.030 8 residues pruned to eliminate duplicates Z: 9 7.324 1.633 0.372 0.498 0.875 0.375 CA 1.324 9 residues pruned to eliminate duplicates Z: 6 5.504 1.772 0.322 0.671 0.800 0.800 CB 1.122 6 residues pruned to eliminate duplicates Z: 10 5.046 1.623 0.493 0.620 1.000 0.667 CB 0.620 10 residues pruned to eliminate duplicates Z: 8 11.697 1.583 0.708 0.818 1.000 0.143 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 5.808 1.403 0.373 0.915 1.000 1.000 CB 0.805 8 residues pruned to eliminate duplicates Z: 19 20.741 1.780 1.048 0.896 0.889 0.333 CB 1.081 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.950 1.826 0.607 0.627 1.000 1.000 CA 1.023 8 residues pruned to eliminate duplicates Z: 7 13.914 2.074 0.706 0.701 1.000 0.833 CA 1.337 7 residues pruned to eliminate duplicates Z: 9 17.537 1.965 0.903 0.747 1.000 0.875 CB 1.329 9 residues pruned to eliminate duplicates Z: 7 8.642 1.759 0.511 0.810 1.000 0.833 CA 1.013 7 residues pruned to eliminate duplicates Z: 10 12.877 1.868 0.785 0.654 0.889 0.778 CA 1.254 11 residues pruned to eliminate duplicates Z: 6 5.848 1.549 0.780 0.420 1.000 0.600 CA 1.031 6 residues pruned to eliminate duplicates Z: 13 16.949 2.034 0.641 0.559 1.000 0.667 CA 1.383 13 residues pruned to eliminate duplicates Z: 14 10.741 1.919 0.531 0.506 0.846 0.615 CA 1.191 14 residues pruned to eliminate duplicates Z: 14 12.083 1.869 0.523 0.519 0.923 0.615 CA 1.251 14 residues pruned to eliminate duplicates Z: 15 13.695 1.825 0.658 0.596 0.929 0.714 CA 1.189 15 residues pruned to eliminate duplicates Z: 14 12.394 1.899 0.759 0.554 0.923 0.615 CA 1.057 14 residues pruned to eliminate duplicates Z: 12 14.612 1.984 0.464 0.659 1.000 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 11 7.964 1.940 0.219 0.535 1.000 0.900 CA 1.029 11 residues pruned to eliminate duplicates Z: 22 16.429 1.864 0.633 0.576 0.905 0.714 CB 1.210 32 residues pruned to eliminate duplicates Z: 22 20.990 1.952 0.596 0.605 0.905 0.714 CB 1.470 22 residues pruned to eliminate duplicates Z: 6 3.385 1.561 0.492 0.283 0.800 0.600 CA 1.038 6 residues pruned to eliminate duplicates Z: 8 19.979 2.037 0.736 0.794 1.000 1.000 CA 1.650 9 residues pruned to eliminate duplicates Z: 9 18.663 1.954 0.810 0.777 1.000 0.875 CB 1.462 8 residues pruned to eliminate duplicates Z: 7 7.974 1.833 0.173 0.715 1.000 0.833 CA 1.246 7 residues pruned to eliminate duplicates Z: 17 11.076 1.703 0.685 0.408 0.875 0.438 CA 1.213 26 residues pruned to eliminate duplicates Z: 35 21.228 1.924 0.608 0.640 0.824 0.559 CA 1.254 35 residues pruned to eliminate duplicates Z: 12 6.984 1.494 0.790 0.385 0.727 0.636 CA 1.223 Z: 7 4.907 1.601 0.549 0.818 1.000 0.667 CA 0.613 7 residues pruned to eliminate duplicates Z: 10 12.279 1.839 0.399 0.626 1.000 0.667 CB 1.412 8 residues pruned to eliminate duplicates Z: 6 5.964 1.607 0.557 0.800 1.000 0.600 CA 0.820 6 residues pruned to eliminate duplicates Z: 15 12.370 1.741 0.700 0.469 0.857 0.286 CB 1.345 11 residues pruned to eliminate duplicates Z: 8 9.900 1.627 0.550 0.732 1.000 0.714 CA 1.204 8 residues pruned to eliminate duplicates Z: 14 15.753 1.793 0.860 0.550 0.846 0.308 CB 1.475 16 residues pruned to eliminate duplicates Z: 11 12.286 1.703 0.579 0.699 1.000 0.500 CA 1.205 10 residues pruned to eliminate duplicates Z: 9 14.672 1.904 0.522 0.726 1.000 0.375 CA 1.460 9 residues pruned to eliminate duplicates Z: 14 10.247 1.721 0.575 0.549 0.769 0.385 CA 1.299 14 residues pruned to eliminate duplicates Z: 9 5.887 1.661 0.507 0.484 0.750 0.500 CB 1.127 8 residues pruned to eliminate duplicates Z: 6 6.886 1.784 0.506 0.664 1.000 0.800 CA 0.985 7 residues pruned to eliminate duplicates Z: 8 6.986 1.657 0.455 0.565 1.000 1.000 CB 1.028 7 residues pruned to eliminate duplicates Z: 6 5.640 1.789 0.571 0.667 1.000 0.600 CB 0.769 6 residues pruned to eliminate duplicates Z: 9 10.913 1.778 0.551 0.586 0.875 0.750 CA 1.473 9 residues pruned to eliminate duplicates Z: 7 10.038 1.701 0.773 0.788 1.000 0.667 CA 1.055 6 residues pruned to eliminate duplicates Z: 15 21.589 1.962 0.729 0.794 1.000 0.357 CA 1.313 15 residues pruned to eliminate duplicates Z: 23 20.176 2.105 0.592 0.546 0.909 0.364 CA 1.349 23 residues pruned to eliminate duplicates Z: 22 21.763 2.108 0.622 0.537 0.952 0.286 CA 1.406 22 residues pruned to eliminate duplicates Z: 22 19.832 2.146 0.599 0.568 0.857 0.190 CB 1.378 22 residues pruned to eliminate duplicates Z: 24 21.662 2.052 0.543 0.588 1.000 0.435 CA 1.311 24 residues pruned to eliminate duplicates Z: 69 46.837 2.148 0.747 0.599 0.941 0.588 CA 1.463 65 residues pruned to eliminate duplicates Z: 72 41.368 2.121 0.719 0.575 0.915 0.563 CA 1.369 72 residues pruned to eliminate duplicates Z: 76 40.766 2.081 0.672 0.563 0.907 0.587 CA 1.404 71 residues pruned to eliminate duplicates Z: 10 11.528 2.174 0.490 0.423 0.889 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 74 46.701 2.148 0.755 0.575 0.918 0.575 CA 1.470 74 residues pruned to eliminate duplicates Z: 74 44.236 2.128 0.767 0.565 0.890 0.562 CA 1.452 74 residues pruned to eliminate duplicates Z: 57 50.089 2.208 0.853 0.662 0.964 0.643 CA 1.460 57 residues pruned to eliminate duplicates Z: 57 45.816 2.206 0.821 0.649 0.911 0.714 CA 1.457 57 residues pruned to eliminate duplicates Z: 56 37.963 2.173 0.639 0.641 0.945 0.582 CA 1.332 56 residues pruned to eliminate duplicates Z: 63 42.980 2.146 0.740 0.635 0.887 0.613 CA 1.452 63 residues pruned to eliminate duplicates Z: 60 45.184 2.197 0.719 0.645 0.949 0.678 CA 1.433 60 residues pruned to eliminate duplicates Z: 61 47.532 2.177 0.797 0.637 0.917 0.650 CA 1.505 61 residues pruned to eliminate duplicates Z: 57 48.938 2.194 0.813 0.665 0.946 0.536 CA 1.490 57 residues pruned to eliminate duplicates Z: 61 42.084 2.168 0.749 0.629 0.850 0.550 CA 1.493 61 residues pruned to eliminate duplicates Z: 73 47.333 2.143 0.805 0.606 0.903 0.569 CA 1.445 73 residues pruned to eliminate duplicates Z: 72 44.058 2.141 0.718 0.577 0.901 0.577 CA 1.465 72 residues pruned to eliminate duplicates Z: 57 44.788 2.197 0.688 0.641 0.946 0.607 CA 1.494 57 residues pruned to eliminate duplicates Z: 33 36.727 2.152 0.851 0.687 0.969 0.688 CA 1.418 33 residues pruned to eliminate duplicates Z: 58 47.462 2.205 0.779 0.658 0.930 0.649 CA 1.488 58 residues pruned to eliminate duplicates Z: 62 39.891 2.109 0.749 0.619 0.885 0.508 CA 1.399 62 residues pruned to eliminate duplicates Z: 60 50.075 2.229 0.805 0.660 0.932 0.610 CA 1.499 60 residues pruned to eliminate duplicates Z: 71 48.182 2.155 0.659 0.621 0.986 0.643 CA 1.459 77 residues pruned to eliminate duplicates Z: 73 41.403 2.128 0.726 0.560 0.903 0.583 CA 1.388 73 residues pruned to eliminate duplicates Z: 58 46.976 2.157 0.920 0.645 0.930 0.649 CA 1.412 58 residues pruned to eliminate duplicates Z: 64 40.549 2.099 0.788 0.564 0.905 0.556 CA 1.415 64 residues pruned to eliminate duplicates Z: 64 45.710 2.163 0.800 0.631 0.905 0.635 CA 1.447 65 residues pruned to eliminate duplicates Z: 21 30.115 2.124 0.843 0.868 0.950 0.600 CA 1.324 21 residues pruned to eliminate duplicates Z: 32 35.428 2.155 0.792 0.727 0.968 0.710 CA 1.388 32 residues pruned to eliminate duplicates Z: 58 52.153 2.219 0.843 0.669 0.965 0.561 CA 1.497 58 residues pruned to eliminate duplicates Z: 71 44.275 2.161 0.718 0.577 0.914 0.514 CA 1.447 71 residues pruned to eliminate duplicates Z: 60 51.471 2.197 0.868 0.651 0.949 0.593 CA 1.494 62 residues pruned to eliminate duplicates Z: 23 30.440 2.134 0.688 0.817 0.909 0.545 CA 1.506 23 residues pruned to eliminate duplicates Z: 54 42.556 2.177 0.859 0.627 0.887 0.623 CA 1.446 54 residues pruned to eliminate duplicates Z: 61 45.841 2.143 0.840 0.632 0.933 0.567 CA 1.420 61 residues pruned to eliminate duplicates Z: 74 45.216 2.129 0.730 0.569 0.918 0.507 CA 1.465 74 residues pruned to eliminate duplicates Z: 75 50.471 2.125 0.843 0.608 0.919 0.662 CA 1.471 68 residues pruned to eliminate duplicates Z: 39 31.217 2.094 0.783 0.631 0.842 0.500 CA 1.425 39 residues pruned to eliminate duplicates Z: 52 36.228 2.104 0.747 0.558 0.882 0.569 CB 1.478 52 residues pruned to eliminate duplicates Z: 60 44.768 2.177 0.812 0.608 0.898 0.542 CB 1.485 60 residues pruned to eliminate duplicates Z: 77 45.227 2.090 0.715 0.596 0.895 0.513 CA 1.475 76 residues pruned to eliminate duplicates Z: 65 41.137 2.142 0.710 0.577 0.891 0.547 CA 1.464 65 residues pruned to eliminate duplicates Z: 74 45.537 2.144 0.670 0.568 0.932 0.507 CA 1.496 73 residues pruned to eliminate duplicates Z: 62 52.313 2.185 0.872 0.661 0.934 0.623 CA 1.509 74 residues pruned to eliminate duplicates Z: 74 45.751 2.128 0.844 0.585 0.877 0.575 CA 1.435 74 residues pruned to eliminate duplicates Z: 74 48.299 2.148 0.755 0.620 0.890 0.493 CA 1.504 74 residues pruned to eliminate duplicates Z: 75 52.186 2.133 0.827 0.619 0.946 0.554 CA 1.471 75 residues pruned to eliminate duplicates Z: 50 42.557 2.109 0.813 0.642 0.939 0.592 CA 1.483 50 residues pruned to eliminate duplicates Z: 74 47.024 2.169 0.678 0.600 0.932 0.575 CA 1.475 74 residues pruned to eliminate duplicates Z: 76 45.230 2.147 0.741 0.589 0.907 0.587 CA 1.416 76 residues pruned to eliminate duplicates Z: 76 47.243 2.119 0.776 0.594 0.920 0.573 CA 1.440 76 residues pruned to eliminate duplicates Z: 15 10.120 1.860 0.518 0.326 0.929 0.357 CA 1.250 15 residues pruned to eliminate duplicates Z: 75 45.353 2.149 0.794 0.583 0.905 0.541 CA 1.394 75 residues pruned to eliminate duplicates Z: 8 12.278 2.048 0.555 0.620 1.000 0.571 CA 1.301 Z: 6 6.283 1.729 0.593 0.487 0.800 0.800 CA 1.291 6 residues pruned to eliminate duplicates Z: 74 44.295 2.102 0.762 0.569 0.904 0.534 CA 1.449 74 residues pruned to eliminate duplicates Z: 75 47.004 2.114 0.712 0.587 0.932 0.514 CA 1.490 75 residues pruned to eliminate duplicates Z: 29 20.245 2.002 0.618 0.485 0.893 0.357 CB 1.343 29 residues pruned to eliminate duplicates Z: 26 22.137 2.064 0.639 0.526 0.880 0.560 CA 1.450 Z: 75 44.099 2.127 0.729 0.569 0.905 0.500 CA 1.440 87 residues pruned to eliminate duplicates Z: 56 44.558 2.214 0.752 0.676 0.927 0.727 CA 1.420 24 residues pruned to eliminate duplicates Z: 13 14.854 1.935 0.522 0.901 0.833 0.500 CA 1.247 Z: 26 20.552 2.060 0.597 0.487 0.880 0.520 CA 1.439 26 residues pruned to eliminate duplicates Z: 25 19.530 2.107 0.479 0.496 0.875 0.375 CB 1.468 25 residues pruned to eliminate duplicates Z: 25 22.138 2.062 0.608 0.538 0.958 0.333 CB 1.370 25 residues pruned to eliminate duplicates Z: 13 19.741 2.077 0.847 0.838 0.833 0.167 CA 1.332 13 residues pruned to eliminate duplicates Z: 11 10.964 1.783 0.512 0.578 0.900 0.700 CA 1.326 11 residues pruned to eliminate duplicates Z: 20 10.243 1.746 0.326 0.503 0.789 0.474 CB 1.281 20 residues pruned to eliminate duplicates Z: 13 10.644 1.788 0.461 0.531 0.833 0.500 CA 1.369 13 residues pruned to eliminate duplicates Z: 63 43.354 2.086 0.786 0.643 0.887 0.629 CA 1.458 63 residues pruned to eliminate duplicates Z: 8 15.958 1.921 0.570 0.807 1.000 0.857 CA 1.530 8 residues pruned to eliminate duplicates Z: 14 8.728 1.646 0.523 0.406 0.769 0.538 CB 1.385 14 residues pruned to eliminate duplicates Z: 15 12.627 1.839 0.450 0.532 0.857 0.643 CA 1.431 16 residues pruned to eliminate duplicates Z: 15 12.084 1.832 0.318 0.552 0.929 0.643 CB 1.368 15 residues pruned to eliminate duplicates Z: 17 13.287 1.817 0.642 0.484 0.750 0.500 N 1.509 15 residues pruned to eliminate duplicates Z: 6 3.266 1.258 0.779 0.262 1.000 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 18 14.359 1.799 0.646 0.500 0.824 0.647 CB 1.428 18 residues pruned to eliminate duplicates Z: 7 3.452 1.185 0.311 0.528 1.000 0.667 CA 0.883 7 residues pruned to eliminate duplicates Z: 7 12.525 1.943 0.902 0.609 0.833 0.667 N 1.498 7 residues pruned to eliminate duplicates Z: 16 23.162 2.079 0.654 0.903 0.933 0.533 CA 1.328 16 residues pruned to eliminate duplicates Z: 61 40.443 2.082 0.734 0.650 0.917 0.567 CA 1.372 61 residues pruned to eliminate duplicates Z: 27 24.165 2.003 0.675 0.657 1.000 0.577 CB 1.221 27 residues pruned to eliminate duplicates Z: 30 28.935 2.020 0.876 0.651 0.897 0.655 CB 1.374 30 residues pruned to eliminate duplicates Z: 23 26.457 2.082 0.816 0.711 0.864 0.773 CB 1.427 23 residues pruned to eliminate duplicates Z: 32 28.736 1.952 0.785 0.634 0.968 0.645 CB 1.349 42 residues pruned to eliminate duplicates Z: 19 24.886 1.846 0.867 0.801 1.000 0.444 CA 1.308 19 residues pruned to eliminate duplicates Z: 33 30.175 1.971 0.802 0.664 0.938 0.625 CB 1.376 33 residues pruned to eliminate duplicates Z: 19 26.847 2.050 0.933 0.739 0.889 0.611 CB 1.449 19 residues pruned to eliminate duplicates Z: 63 40.901 2.046 0.767 0.680 0.919 0.726 CA 1.325 63 residues pruned to eliminate duplicates Z: 31 29.475 2.030 0.929 0.629 0.933 0.800 CB 1.305 31 residues pruned to eliminate duplicates Z: 31 31.451 1.986 0.846 0.702 0.900 0.633 CB 1.449 31 residues pruned to eliminate duplicates Z: 16 31.099 2.095 0.914 0.907 1.000 0.467 CA 1.423 16 residues pruned to eliminate duplicates Z: 16 28.051 2.088 0.885 0.916 1.000 0.667 CA 1.300 16 residues pruned to eliminate duplicates Z: 61 50.527 2.142 0.865 0.688 0.950 0.650 CA 1.446 61 residues pruned to eliminate duplicates Z: 31 27.364 2.055 0.863 0.618 0.933 0.633 CB 1.251 31 residues pruned to eliminate duplicates Z: 24 27.414 2.050 0.839 0.687 0.913 0.652 CB 1.400 24 residues pruned to eliminate duplicates Z: 10 8.095 1.937 0.639 0.476 0.889 0.778 CB 0.980 10 residues pruned to eliminate duplicates Z: 30 23.285 1.980 0.658 0.629 0.862 0.552 CB 1.353 30 residues pruned to eliminate duplicates Z: 33 31.149 2.119 0.627 0.748 1.000 0.750 CA 1.279 33 residues pruned to eliminate duplicates Z: 65 47.621 2.099 0.815 0.677 0.953 0.672 CA 1.392 65 residues pruned to eliminate duplicates Z: 40 26.461 2.032 0.709 0.567 0.897 0.641 CA 1.275 40 residues pruned to eliminate duplicates Z: 31 37.125 2.170 0.989 0.759 0.967 0.767 CA 1.291 31 residues pruned to eliminate duplicates Z: 47 34.886 2.073 0.821 0.583 0.913 0.565 CA 1.378 47 residues pruned to eliminate duplicates Z: 42 32.333 2.083 0.751 0.640 0.927 0.707 CA 1.310 42 residues pruned to eliminate duplicates Z: 63 42.016 2.094 0.789 0.657 0.919 0.597 CA 1.339 63 residues pruned to eliminate duplicates Z: 39 40.661 2.112 0.960 0.665 0.947 0.711 CA 1.444 39 residues pruned to eliminate duplicates Z: 63 47.748 2.105 0.920 0.689 0.935 0.710 CA 1.348 63 residues pruned to eliminate duplicates Z: 38 37.678 2.131 0.850 0.695 0.946 0.676 CA 1.390 38 residues pruned to eliminate duplicates Z: 34 31.432 2.060 0.993 0.700 0.939 0.545 CA 1.182 34 residues pruned to eliminate duplicates Z: 41 37.397 2.079 0.864 0.639 0.975 0.675 CA 1.374 41 residues pruned to eliminate duplicates Z: 35 28.137 2.065 0.729 0.646 0.912 0.529 CA 1.293 35 residues pruned to eliminate duplicates Z: 59 37.297 2.092 0.822 0.564 0.879 0.621 CA 1.374 59 residues pruned to eliminate duplicates Z: 33 32.959 2.151 0.792 0.701 0.969 0.719 CA 1.299 33 residues pruned to eliminate duplicates Z: 62 49.021 2.088 0.892 0.677 0.951 0.639 CA 1.419 62 residues pruned to eliminate duplicates Z: 46 37.937 2.083 0.934 0.598 0.911 0.578 CA 1.403 46 residues pruned to eliminate duplicates Z: 53 38.590 2.093 0.869 0.601 0.904 0.654 CA 1.375 53 residues pruned to eliminate duplicates Z: 63 46.741 2.098 0.836 0.672 0.919 0.565 CA 1.430 63 residues pruned to eliminate duplicates Z: 31 35.789 2.195 0.794 0.743 1.000 0.733 CA 1.334 31 residues pruned to eliminate duplicates Z: 63 46.329 2.082 0.823 0.700 0.952 0.677 CA 1.358 63 residues pruned to eliminate duplicates Z: 32 35.809 2.141 0.927 0.771 0.968 0.677 CA 1.268 32 residues pruned to eliminate duplicates Z: 46 34.818 2.082 0.836 0.625 0.844 0.556 CA 1.429 46 residues pruned to eliminate duplicates Z: 32 36.006 2.085 0.896 0.741 1.000 0.645 CA 1.318 32 residues pruned to eliminate duplicates Z: 61 45.121 2.102 0.905 0.648 0.933 0.600 CA 1.357 61 residues pruned to eliminate duplicates Z: 32 36.144 2.151 0.904 0.733 0.968 0.677 CA 1.329 32 residues pruned to eliminate duplicates Z: 32 32.984 2.134 0.861 0.720 0.968 0.613 CA 1.263 32 residues pruned to eliminate duplicates Z: 32 31.925 2.143 0.912 0.704 1.000 0.645 CA 1.163 32 residues pruned to eliminate duplicates Z: 49 33.029 2.050 0.881 0.570 0.875 0.604 CA 1.320 49 residues pruned to eliminate duplicates Z: 45 37.194 2.133 0.862 0.620 0.977 0.545 CA 1.290 45 residues pruned to eliminate duplicates Z: 46 36.667 2.104 0.887 0.623 0.933 0.556 CA 1.313 46 residues pruned to eliminate duplicates Z: 73 51.517 2.077 0.935 0.669 0.944 0.597 CA 1.368 73 residues pruned to eliminate duplicates Z: 6 4.540 1.618 0.684 0.363 1.000 0.400 CA 0.864 6 residues pruned to eliminate duplicates Z: 63 34.969 1.886 0.809 0.618 0.919 0.516 CA 1.267 115 residues pruned to eliminate duplicates Z: 22 28.776 1.989 0.770 0.711 0.952 0.667 CB 1.547 22 residues pruned to eliminate duplicates Z: 59 35.694 1.925 0.778 0.651 0.914 0.672 CB 1.301 59 residues pruned to eliminate duplicates Z: 23 18.386 1.989 0.807 0.425 0.864 0.455 CB 1.365 23 residues pruned to eliminate duplicates Z: 32 26.171 1.971 0.938 0.492 0.806 0.645 CA 1.539 31 residues pruned to eliminate duplicates Z: 6 6.274 1.756 0.921 0.372 1.000 0.600 CA 0.953 6 residues pruned to eliminate duplicates Z: 15 10.248 1.873 0.707 0.371 0.857 0.429 CB 1.148 15 residues pruned to eliminate duplicates Z: 14 18.342 2.111 0.890 0.447 0.923 0.538 CA 1.459 14 residues pruned to eliminate duplicates Z: 8 9.819 2.096 0.610 0.387 1.000 0.714 CA 1.240 8 residues pruned to eliminate duplicates Z: 63 32.006 1.882 0.782 0.586 0.935 0.484 CA 1.193 63 residues pruned to eliminate duplicates Z: 10 5.540 1.748 -0.079 0.682 1.000 0.889 CB 0.970 10 residues pruned to eliminate duplicates 265 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 14 D: 13 E: 15 F: 6 G: 22 H: 11 I: 8 J: 72 K: 73 L: 9 CC for partial structure against native data = 33.33 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.360, Connect. = 0.704 for dens.mod. cycle 1 = 0.306, Contrast = 0.417, Connect. = 0.724 for dens.mod. cycle 2 = 0.307, Contrast = 0.517, Connect. = 0.767 for dens.mod. cycle 3 = 0.307, Contrast = 0.520, Connect. = 0.769 for dens.mod. cycle 4 = 0.307, Contrast = 0.534, Connect. = 0.772 for dens.mod. cycle 5 = 0.307, Contrast = 0.535, Connect. = 0.774 for dens.mod. cycle 6 = 0.307, Contrast = 0.542, Connect. = 0.777 for dens.mod. cycle 7 = 0.307, Contrast = 0.543, Connect. = 0.778 for dens.mod. cycle 8 = 0.307, Contrast = 0.547, Connect. = 0.779 for dens.mod. cycle 9 = 0.307, Contrast = 0.547, Connect. = 0.780 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.32 - 3.43 - 3.00 - 2.73 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.617 0.724 0.703 0.662 0.692 0.677 0.679 0.676 0.617 0.596 0.803 0.897 0.895 0.842 0.886 0.872 0.877 0.878 0.838 0.804 N 2377 2396 2347 2352 2428 2405 2376 2442 2270 2281 Estimated mean FOM = 0.665 Pseudo-free CC = 67.12 % Best trace (cycle 1 with CC 42.18%) was saved as ./1vk8-2.0-parrot-noncs/1vk8-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.8 - FFTs and peak-searches 17.5 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 1080.5 - Tripeptide search 4887.5 - Chain tracing 0.0 - NCS analysis 7.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:08:11 Total time: 5995.49 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 100.4 Used memory is bytes: 13717544