++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:38:33 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: ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.ins Phases from ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phi Native data from ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.hkl Listing output to ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.lst Phases output to ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phs Poly-Ala trace output to ./2od4-1.7-parrot-noncs/2od4-1.7-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 21 1 Allowed origin shift code: 2 22447 Reflections read from file ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.phi 22447 Reflections read from file ./2od4-1.7-parrot-noncs/2od4-1.7-parrot-noncs.hkl 22447 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.004137h^2 -0.000181k^2 -0.000782l^2 +0.000000kl +0.001288hl +0.000000hk 236 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 64 x 256 x 39 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.605 ** -f missing ?? ** = 0.264, Contrast = 0.034, Connect. = 0.530 for dens.mod. cycle 1 = 0.286, Contrast = 0.146, Connect. = 0.588 for dens.mod. cycle 2 = 0.300, Contrast = 0.294, Connect. = 0.682 for dens.mod. cycle 3 = 0.300, Contrast = 0.393, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.454, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.492, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.518, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1261 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 40.290 2.204 1.228 0.912 1.000 0.533 CB 1.501 B: 15 24.070 2.010 0.929 0.924 1.000 0.786 CB 1.165 C: 21 31.786 1.988 1.034 0.869 1.000 0.550 CB 1.284 D: 9 25.288 2.214 1.060 0.901 1.000 0.875 CB 1.399 E: 36 42.045 2.147 0.816 0.763 0.971 0.686 CB 1.485 16 residues pruned to eliminate duplicates F: 14 40.185 2.232 1.220 0.928 1.000 0.692 CB 1.576 14 residues pruned to eliminate duplicates G: 22 29.087 1.928 0.815 0.887 0.952 0.667 CB 1.372 22 residues pruned to eliminate duplicates H: 23 32.459 1.966 1.011 0.917 0.955 0.591 CB 1.294 24 residues pruned to eliminate duplicates I: 23 39.915 2.197 0.880 0.911 0.955 0.727 CB 1.529 23 residues pruned to eliminate duplicates J: 15 28.485 2.028 0.880 0.914 1.000 0.571 CB 1.412 15 residues pruned to eliminate duplicates K: 34 32.733 2.098 0.874 0.626 0.909 0.697 CB 1.416 34 residues pruned to eliminate duplicates L: 14 29.681 2.093 1.019 0.932 1.000 0.923 CB 1.360 14 residues pruned to eliminate duplicates M: 10 18.091 2.097 0.683 0.755 1.000 0.889 CB 1.362 10 residues pruned to eliminate duplicates N: 23 47.003 2.215 1.019 0.927 1.000 0.727 CB 1.570 23 residues pruned to eliminate duplicates O: 10 22.412 1.999 0.810 0.885 0.889 0.889 CB 1.678 10 residues pruned to eliminate duplicates P: 22 27.565 2.010 0.738 0.921 0.952 0.714 CB 1.272 22 residues pruned to eliminate duplicates Q: 10 20.417 2.047 0.583 0.887 1.000 0.889 CA 1.515 10 residues pruned to eliminate duplicates R: 20 28.297 2.127 0.819 0.721 0.895 0.789 CB 1.536 20 residues pruned to eliminate duplicates S: 16 29.912 2.015 0.996 0.937 1.000 0.867 CB 1.337 15 residues pruned to eliminate duplicates T: 58 39.191 2.022 1.041 0.585 0.895 0.667 CB 1.295 U: 14 28.854 2.112 0.658 0.916 1.000 0.846 CB 1.613 14 residues pruned to eliminate duplicates V: 24 37.191 1.955 1.134 0.929 0.957 0.652 CB 1.360 24 residues pruned to eliminate duplicates W: 24 25.005 1.930 0.480 0.873 1.000 0.826 CB 1.329 24 residues pruned to eliminate duplicates X: 9 9.344 1.784 1.012 0.264 0.875 0.375 CB 1.376 Y: 11 22.854 1.965 0.927 0.869 0.900 0.900 CB 1.549 11 residues pruned to eliminate duplicates Z: 15 28.330 2.129 0.931 0.938 1.000 0.929 CB 1.281 15 residues pruned to eliminate duplicates Z: 22 28.623 1.906 1.039 0.858 0.905 0.762 CB 1.308 22 residues pruned to eliminate duplicates Z: 23 27.173 1.908 0.673 0.888 0.955 0.727 CB 1.370 21 residues pruned to eliminate duplicates Z: 48 31.715 1.993 0.862 0.587 0.915 0.681 CB 1.254 48 residues pruned to eliminate duplicates Z: 22 30.904 2.069 0.660 0.871 1.000 0.762 CB 1.431 22 residues pruned to eliminate duplicates Z: 22 29.674 1.967 0.766 0.883 1.000 0.714 CB 1.348 23 residues pruned to eliminate duplicates Z: 15 13.196 1.985 0.676 0.482 0.857 0.571 CB 1.259 13 residues pruned to eliminate duplicates Z: 21 37.284 2.023 1.101 0.915 0.950 0.450 CB 1.459 21 residues pruned to eliminate duplicates Z: 12 12.099 1.787 0.541 0.617 0.818 0.818 CB 1.449 Z: 8 6.962 1.973 0.495 0.674 0.857 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 42 33.085 2.025 0.632 0.670 0.951 0.780 CB 1.404 42 residues pruned to eliminate duplicates Z: 52 34.515 2.004 0.860 0.587 0.941 0.627 CB 1.267 22 residues pruned to eliminate duplicates Z: 57 26.364 1.942 0.702 0.536 0.857 0.589 CB 1.201 57 residues pruned to eliminate duplicates Z: 23 37.247 1.998 1.115 0.926 0.955 0.818 CB 1.380 23 residues pruned to eliminate duplicates Z: 65 36.400 1.973 0.852 0.567 0.922 0.609 CB 1.266 67 residues pruned to eliminate duplicates Z: 23 48.517 2.125 1.105 0.903 1.000 0.955 CB 1.649 23 residues pruned to eliminate duplicates Z: 64 41.097 2.033 0.897 0.613 0.905 0.635 CB 1.334 66 residues pruned to eliminate duplicates Z: 21 32.999 2.061 1.033 0.939 0.950 0.800 CB 1.288 21 residues pruned to eliminate duplicates Z: 22 29.139 2.066 0.624 0.886 1.000 0.810 CB 1.367 22 residues pruned to eliminate duplicates Z: 14 16.587 1.979 1.252 0.337 0.846 0.462 CB 1.458 14 residues pruned to eliminate duplicates Z: 15 27.114 2.061 0.859 0.910 1.000 0.714 CB 1.342 15 residues pruned to eliminate duplicates Z: 21 26.484 2.072 0.414 0.867 1.000 0.750 CB 1.479 21 residues pruned to eliminate duplicates Z: 72 48.715 2.101 0.886 0.646 0.958 0.704 CB 1.330 69 residues pruned to eliminate duplicates Z: 36 34.046 2.105 0.914 0.758 0.829 0.600 CB 1.370 36 residues pruned to eliminate duplicates Z: 23 23.329 1.839 0.739 0.827 0.955 0.682 CB 1.227 23 residues pruned to eliminate duplicates Z: 10 13.839 2.045 0.791 0.721 0.889 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 10 26.716 2.057 0.985 0.903 0.889 0.667 C 1.748 10 residues pruned to eliminate duplicates Z: 35 40.952 2.113 0.845 0.798 0.941 0.618 CB 1.475 35 residues pruned to eliminate duplicates Z: 24 30.011 1.935 0.651 0.876 1.000 0.652 CB 1.422 24 residues pruned to eliminate duplicates Z: 10 19.596 1.949 0.679 0.869 0.889 0.778 CB 1.640 10 residues pruned to eliminate duplicates Z: 14 23.029 2.088 0.856 0.884 0.846 0.692 CB 1.407 14 residues pruned to eliminate duplicates Z: 22 27.628 2.056 0.634 0.865 1.000 0.762 CB 1.315 22 residues pruned to eliminate duplicates Z: 46 31.407 1.994 0.860 0.557 0.978 0.800 CB 1.221 46 residues pruned to eliminate duplicates Z: 23 24.871 1.949 0.522 0.890 0.955 0.727 CB 1.348 23 residues pruned to eliminate duplicates Z: 22 31.437 2.081 0.711 0.883 1.000 0.762 CB 1.393 22 residues pruned to eliminate duplicates Z: 47 33.351 2.000 0.781 0.603 0.978 0.696 CB 1.280 47 residues pruned to eliminate duplicates Z: 23 30.135 2.006 0.911 0.930 0.909 0.773 CB 1.290 23 residues pruned to eliminate duplicates Z: 22 30.614 2.046 0.797 0.846 1.000 0.905 CB 1.350 22 residues pruned to eliminate duplicates Z: 45 36.699 1.975 0.888 0.637 0.977 0.636 CB 1.335 45 residues pruned to eliminate duplicates Z: 15 11.940 1.959 0.870 0.605 0.714 0.714 CB 1.103 15 residues pruned to eliminate duplicates Z: 10 18.438 1.903 0.912 0.871 1.000 0.889 CB 1.233 10 residues pruned to eliminate duplicates Z: 15 31.423 2.114 0.822 0.932 1.000 0.786 CB 1.523 15 residues pruned to eliminate duplicates Z: 11 15.931 2.034 1.010 0.609 0.800 0.800 CB 1.388 12 residues pruned to eliminate duplicates Z: 11 16.654 1.850 0.667 0.889 0.900 0.800 CA 1.366 11 residues pruned to eliminate duplicates Z: 12 22.592 2.044 0.812 0.929 1.000 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 36 30.694 2.038 0.890 0.553 0.943 0.714 CB 1.357 36 residues pruned to eliminate duplicates Z: 11 20.371 2.065 0.684 0.920 1.000 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 21 27.511 2.115 0.773 0.734 0.950 0.750 CB 1.399 21 residues pruned to eliminate duplicates Z: 22 39.348 1.978 1.045 0.917 0.952 0.571 CB 1.573 22 residues pruned to eliminate duplicates Z: 10 18.388 1.993 0.664 0.868 1.000 1.000 CB 1.351 10 residues pruned to eliminate duplicates Z: 9 21.135 2.067 0.946 0.826 0.875 0.500 C 1.601 9 residues pruned to eliminate duplicates Z: 49 38.700 2.046 0.795 0.654 0.958 0.729 CB 1.375 49 residues pruned to eliminate duplicates Z: 46 30.294 1.970 0.764 0.593 1.000 0.667 CB 1.189 46 residues pruned to eliminate duplicates Z: 42 36.187 2.028 0.804 0.723 0.902 0.732 CB 1.400 37 residues pruned to eliminate duplicates Z: 53 36.408 1.956 0.849 0.629 0.942 0.731 CB 1.313 53 residues pruned to eliminate duplicates Z: 23 33.013 1.970 0.880 0.908 0.955 0.591 CB 1.414 23 residues pruned to eliminate duplicates Z: 39 30.373 2.044 0.664 0.680 0.947 0.816 CB 1.296 39 residues pruned to eliminate duplicates Z: 15 14.528 1.904 1.172 0.375 1.000 0.357 CB 1.073 15 residues pruned to eliminate duplicates Z: 22 25.704 1.925 0.758 0.864 0.952 0.810 CB 1.276 22 residues pruned to eliminate duplicates Z: 7 3.509 1.236 0.557 0.599 0.833 0.833 C 0.814 7 residues pruned to eliminate duplicates Z: 7 4.559 1.792 0.672 0.243 0.667 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 14 26.821 2.090 0.663 0.920 1.000 0.923 CB 1.507 14 residues pruned to eliminate duplicates Z: 30 26.561 1.965 0.935 0.630 0.897 0.655 CB 1.280 30 residues pruned to eliminate duplicates Z: 24 26.688 1.942 0.691 0.828 0.957 0.696 CB 1.333 24 residues pruned to eliminate duplicates Z: 13 23.309 1.917 0.971 0.857 1.000 0.667 CB 1.312 13 residues pruned to eliminate duplicates Z: 53 27.268 1.878 0.772 0.584 0.923 0.538 CB 1.136 55 residues pruned to eliminate duplicates Z: 24 37.495 2.077 0.959 0.905 1.000 0.739 CB 1.367 24 residues pruned to eliminate duplicates Z: 22 29.397 2.056 0.631 0.879 1.000 0.905 CB 1.386 22 residues pruned to eliminate duplicates Z: 22 32.116 1.956 1.177 0.878 0.952 0.714 CB 1.254 22 residues pruned to eliminate duplicates Z: 12 25.046 2.102 0.711 0.919 1.000 0.818 CB 1.480 12 residues pruned to eliminate duplicates Z: 24 23.505 1.871 0.495 0.850 0.957 0.783 CB 1.357 24 residues pruned to eliminate duplicates Z: 14 27.783 2.097 0.889 0.943 1.000 1.000 CB 1.348 14 residues pruned to eliminate duplicates Z: 22 28.559 2.067 0.772 0.743 1.000 0.810 CB 1.369 22 residues pruned to eliminate duplicates Z: 31 32.218 2.047 0.713 0.735 0.967 0.833 CB 1.406 31 residues pruned to eliminate duplicates Z: 11 23.119 2.095 0.659 0.923 1.000 0.800 CB 1.479 11 residues pruned to eliminate duplicates Z: 40 33.253 1.988 0.823 0.692 0.949 0.744 CB 1.300 40 residues pruned to eliminate duplicates Z: 9 29.094 2.193 0.873 0.902 1.000 0.750 CB 1.786 9 residues pruned to eliminate duplicates Z: 37 34.724 2.067 0.822 0.689 0.944 0.889 CB 1.368 41 residues pruned to eliminate duplicates Z: 23 21.807 1.826 0.645 0.888 0.864 0.682 CB 1.291 23 residues pruned to eliminate duplicates Z: 35 44.681 2.151 0.858 0.756 1.000 0.765 CB 1.526 35 residues pruned to eliminate duplicates Z: 13 10.846 1.838 0.437 0.638 0.917 0.583 CB 1.136 13 residues pruned to eliminate duplicates Z: 13 37.795 2.222 1.227 0.933 1.000 0.833 CB 1.538 13 residues pruned to eliminate duplicates Z: 22 26.246 2.064 0.542 0.867 0.952 0.762 CB 1.382 22 residues pruned to eliminate duplicates Z: 14 14.713 2.090 0.627 0.497 0.923 0.462 CB 1.304 15 residues pruned to eliminate duplicates Z: 16 13.320 1.812 0.316 0.739 0.867 0.667 CB 1.343 16 residues pruned to eliminate duplicates Z: 23 17.867 1.910 0.388 0.883 0.955 0.818 CB 1.088 23 residues pruned to eliminate duplicates Z: 22 29.863 1.931 0.921 0.861 1.000 0.714 CB 1.291 22 residues pruned to eliminate duplicates Z: 13 25.764 2.031 0.884 0.795 1.000 0.917 CB 1.501 13 residues pruned to eliminate duplicates Z: 23 25.024 1.914 0.696 0.866 0.955 0.682 CB 1.260 23 residues pruned to eliminate duplicates Z: 21 25.645 2.053 0.394 0.859 1.000 0.800 CB 1.475 21 residues pruned to eliminate duplicates Z: 23 27.412 2.094 0.694 0.904 1.000 0.682 CB 1.174 23 residues pruned to eliminate duplicates Z: 10 16.124 1.932 0.634 0.826 0.889 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 15 19.744 1.992 0.548 0.921 1.000 0.929 CB 1.205 15 residues pruned to eliminate duplicates Z: 42 33.525 1.998 0.887 0.595 0.951 0.707 CB 1.333 42 residues pruned to eliminate duplicates Z: 8 4.668 1.506 0.496 0.632 0.857 0.714 CA 0.807 8 residues pruned to eliminate duplicates Z: 36 35.192 2.122 0.795 0.741 0.886 0.686 CB 1.421 36 residues pruned to eliminate duplicates Z: 80 50.445 2.039 0.910 0.654 0.962 0.696 CB 1.313 80 residues pruned to eliminate duplicates Z: 23 27.235 1.973 0.755 0.913 0.909 0.773 CB 1.306 23 residues pruned to eliminate duplicates Z: 23 27.999 1.995 0.717 0.879 1.000 0.727 CB 1.264 23 residues pruned to eliminate duplicates Z: 22 31.209 1.975 0.817 0.904 1.000 0.762 CB 1.351 22 residues pruned to eliminate duplicates Z: 38 28.425 1.984 0.757 0.599 0.919 0.811 CB 1.327 38 residues pruned to eliminate duplicates Z: 38 31.002 2.048 0.654 0.712 0.973 0.838 CB 1.276 38 residues pruned to eliminate duplicates Z: 21 14.072 1.865 0.744 0.513 0.800 0.700 CB 1.193 20 residues pruned to eliminate duplicates Z: 24 30.307 1.939 0.788 0.879 1.000 0.783 CB 1.322 24 residues pruned to eliminate duplicates Z: 14 27.801 1.930 1.193 0.870 1.000 0.769 CB 1.330 14 residues pruned to eliminate duplicates Z: 26 18.234 1.757 0.778 0.523 0.920 0.720 CB 1.240 26 residues pruned to eliminate duplicates Z: 20 21.258 2.081 0.466 0.631 1.000 0.842 CB 1.413 20 residues pruned to eliminate duplicates Z: 24 25.585 1.909 0.624 0.872 1.000 0.783 CB 1.254 24 residues pruned to eliminate duplicates Z: 23 24.965 1.917 0.692 0.835 0.955 0.727 CB 1.288 23 residues pruned to eliminate duplicates Z: 22 28.288 1.987 0.610 0.895 1.000 0.810 CB 1.383 22 residues pruned to eliminate duplicates Z: 15 22.065 2.059 0.456 0.942 1.000 1.000 CB 1.364 15 residues pruned to eliminate duplicates Z: 13 32.520 2.186 1.316 0.921 0.917 0.833 CB 1.423 13 residues pruned to eliminate duplicates Z: 14 12.322 1.863 0.636 0.434 0.923 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 22 24.656 1.914 0.621 0.882 1.000 0.714 CB 1.255 22 residues pruned to eliminate duplicates Z: 16 17.071 1.879 0.654 0.647 0.933 0.733 CB 1.325 17 residues pruned to eliminate duplicates Z: 15 5.684 1.650 0.373 0.301 0.786 0.429 CB 1.065 8 residues pruned to eliminate duplicates Z: 40 25.405 1.933 0.670 0.634 0.897 0.667 CB 1.238 40 residues pruned to eliminate duplicates Z: 39 37.389 2.052 0.758 0.750 0.947 0.711 CB 1.420 39 residues pruned to eliminate duplicates Z: 22 40.421 2.218 0.760 0.925 1.000 0.762 CB 1.585 22 residues pruned to eliminate duplicates Z: 13 34.636 2.229 1.105 0.925 1.000 0.667 CB 1.496 13 residues pruned to eliminate duplicates Z: 16 16.704 1.836 0.580 0.655 1.000 0.800 CB 1.288 16 residues pruned to eliminate duplicates Z: 23 27.812 2.013 0.634 0.876 1.000 0.636 CB 1.309 23 residues pruned to eliminate duplicates Z: 37 33.100 2.056 0.717 0.678 0.972 0.833 CB 1.365 37 residues pruned to eliminate duplicates Z: 11 8.500 1.882 0.094 0.533 1.000 0.700 CB 1.264 11 residues pruned to eliminate duplicates Z: 97 46.564 1.997 0.790 0.608 0.979 0.698 CB 1.226 97 residues pruned to eliminate duplicates Z: 6 4.746 1.634 0.441 0.617 1.000 0.800 CB 0.807 Z: 23 11.709 1.907 0.715 0.400 0.864 0.591 CB 0.982 79 residues pruned to eliminate duplicates Z: 24 36.191 1.874 1.174 0.905 0.957 0.435 CB 1.379 Z: 9 5.420 1.997 0.084 0.348 0.875 0.375 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 7.855 1.991 0.450 0.430 0.833 0.833 CA 1.433 Z: 14 18.781 2.000 0.437 0.931 1.000 0.923 CB 1.267 14 residues pruned to eliminate duplicates Z: 24 22.413 2.033 0.334 0.802 1.000 0.826 CB 1.323 24 residues pruned to eliminate duplicates Z: 9 10.380 1.877 0.722 0.528 1.000 0.875 CB 1.105 Z: 11 11.046 1.772 0.678 0.492 0.900 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 6 4.936 1.688 0.596 0.489 0.800 0.600 CA 1.035 Z: 7 2.895 1.355 0.299 0.447 0.833 0.333 C 0.851 Z: 14 15.773 1.894 0.672 0.565 1.000 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 35 33.776 2.049 0.727 0.752 0.971 0.706 CB 1.346 30 residues pruned to eliminate duplicates Z: 20 16.124 1.819 0.678 0.538 1.000 0.737 CB 1.168 20 residues pruned to eliminate duplicates Z: 11 11.495 1.864 0.724 0.512 0.900 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 12 19.458 1.957 0.769 0.922 1.000 0.909 CB 1.191 12 residues pruned to eliminate duplicates 6 1.765 1.775 0.343 0.299 1.000 0.200 CB 0.414 ? Z: 14 24.257 1.789 1.181 0.888 0.923 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 33 34.819 2.034 0.825 0.723 1.000 0.656 CB 1.356 33 residues pruned to eliminate duplicates Z: 13 16.455 2.106 0.793 0.569 0.917 0.667 CB 1.284 20 residues pruned to eliminate duplicates Z: 21 30.488 1.986 0.813 0.902 0.950 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 12 14.189 1.607 0.694 0.867 1.000 0.818 CB 1.150 12 residues pruned to eliminate duplicates Z: 7 2.586 1.764 0.071 0.272 0.667 0.667 CA 1.087 Z: 22 33.953 2.072 0.824 0.874 1.000 0.667 CB 1.427 22 residues pruned to eliminate duplicates Z: 8 19.360 2.182 0.684 0.867 1.000 0.857 CB 1.457 8 residues pruned to eliminate duplicates Z: 28 23.930 2.024 0.687 0.618 0.926 0.778 CB 1.303 28 residues pruned to eliminate duplicates Z: 22 24.229 2.012 0.596 0.870 0.952 0.714 CB 1.262 22 residues pruned to eliminate duplicates 7 1.956 1.448 0.247 0.533 0.667 0.667 CB 0.642 ? Z: 22 27.090 1.946 1.062 0.646 0.952 0.714 CB 1.351 22 residues pruned to eliminate duplicates Z: 10 11.723 1.851 0.149 0.924 1.000 1.000 CB 1.291 10 residues pruned to eliminate duplicates Z: 37 31.934 2.021 0.748 0.651 0.972 0.722 CB 1.346 37 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 134 B: 5 C: 35 CC for partial structure against native data = 36.18 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.403, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.569, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1164 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 30.744 2.327 0.505 0.931 1.000 0.917 CB 1.771 B: 21 34.087 2.216 0.568 0.874 1.000 0.750 CB 1.597 C: 15 38.486 2.240 0.912 0.936 1.000 0.857 CB 1.673 D: 12 21.668 2.113 0.685 0.717 1.000 0.818 CB 1.508 E: 15 34.655 2.186 0.896 0.935 1.000 1.000 CB 1.557 15 residues pruned to eliminate duplicates F: 14 33.568 2.372 0.799 0.941 1.000 1.000 CB 1.514 14 residues pruned to eliminate duplicates G: 15 40.306 2.217 1.042 0.928 1.000 0.643 CB 1.665 15 residues pruned to eliminate duplicates H: 23 26.717 2.161 0.433 0.888 0.955 0.682 CB 1.388 I: 24 33.808 2.076 0.538 0.885 1.000 0.783 CB 1.594 23 residues pruned to eliminate duplicates J: 30 41.960 2.336 0.770 0.669 0.931 0.759 CB 1.732 24 residues pruned to eliminate duplicates K: 14 33.319 2.163 0.934 0.911 1.000 0.769 CB 1.566 14 residues pruned to eliminate duplicates L: 75 57.870 2.248 0.704 0.630 0.946 0.581 CB 1.643 48 residues pruned to eliminate duplicates M: 23 39.055 2.152 0.894 0.916 0.955 0.682 CB 1.511 15 residues pruned to eliminate duplicates N: 41 38.427 2.184 0.649 0.648 0.900 0.800 CB 1.633 24 residues pruned to eliminate duplicates O: 22 27.102 2.084 0.412 0.868 1.000 0.905 CB 1.469 22 residues pruned to eliminate duplicates P: 16 37.604 2.303 1.040 0.912 0.933 0.800 CB 1.568 16 residues pruned to eliminate duplicates Q: 21 33.857 2.264 0.583 0.881 1.000 0.750 CB 1.530 21 residues pruned to eliminate duplicates R: 24 37.403 2.020 0.894 0.832 0.957 0.522 CB 1.601 21 residues pruned to eliminate duplicates S: 11 18.298 2.011 0.689 0.822 0.900 0.700 CB 1.431 11 residues pruned to eliminate duplicates T: 30 34.647 2.227 0.599 0.741 0.966 0.897 CB 1.507 30 residues pruned to eliminate duplicates U: 16 30.420 2.193 0.607 0.945 0.933 0.933 CB 1.653 16 residues pruned to eliminate duplicates V: 35 42.201 2.216 0.714 0.721 0.941 0.676 CB 1.658 24 residues pruned to eliminate duplicates W: 38 44.808 2.202 0.928 0.694 0.892 0.649 CB 1.629 38 residues pruned to eliminate duplicates X: 48 45.068 2.225 0.798 0.656 0.957 0.723 CB 1.484 38 residues pruned to eliminate duplicates Y: 50 37.992 2.103 0.682 0.626 0.980 0.673 CB 1.391 38 residues pruned to eliminate duplicates Z: 11 24.047 2.123 0.629 0.894 1.000 0.900 CB 1.577 11 residues pruned to eliminate duplicates Z: 54 51.815 2.252 0.788 0.634 0.962 0.566 CB 1.619 54 residues pruned to eliminate duplicates Z: 14 20.249 1.984 0.826 0.636 0.923 0.615 CB 1.478 13 residues pruned to eliminate duplicates Z: 22 38.183 2.118 1.054 0.902 0.905 0.619 CB 1.510 22 residues pruned to eliminate duplicates Z: 14 35.755 2.294 0.899 0.931 1.000 0.615 CB 1.591 14 residues pruned to eliminate duplicates Z: 60 44.894 2.237 0.710 0.557 0.966 0.661 CB 1.496 47 residues pruned to eliminate duplicates Z: 46 42.867 2.252 0.692 0.602 0.978 0.689 CB 1.557 46 residues pruned to eliminate duplicates Z: 76 65.066 2.232 0.944 0.651 0.973 0.587 CB 1.545 76 residues pruned to eliminate duplicates Z: 15 35.812 2.249 0.699 0.949 1.000 1.000 CA 1.729 15 residues pruned to eliminate duplicates Z: 15 39.073 2.297 1.160 0.920 1.000 0.929 CB 1.483 15 residues pruned to eliminate duplicates Z: 94 72.079 2.262 0.840 0.656 0.968 0.699 CB 1.605 96 residues pruned to eliminate duplicates Z: 58 40.108 2.113 0.781 0.532 0.965 0.667 CB 1.417 55 residues pruned to eliminate duplicates Z: 22 34.018 2.223 0.455 0.894 1.000 0.810 CB 1.646 22 residues pruned to eliminate duplicates Z: 37 50.330 2.283 0.910 0.787 0.889 0.750 CB 1.682 37 residues pruned to eliminate duplicates Z: 11 19.904 2.103 0.611 0.859 0.800 0.500 CB 1.709 11 residues pruned to eliminate duplicates Z: 39 43.537 2.214 0.782 0.725 0.921 0.711 CB 1.586 41 residues pruned to eliminate duplicates Z: 28 17.338 2.041 0.591 0.367 0.815 0.519 CB 1.454 73 residues pruned to eliminate duplicates Z: 10 22.391 2.009 0.936 0.832 0.889 0.889 CB 1.620 Z: 18 14.852 1.909 0.725 0.478 0.941 0.588 CB 1.188 18 residues pruned to eliminate duplicates Z: 23 29.993 2.173 0.409 0.891 1.000 0.864 CB 1.502 23 residues pruned to eliminate duplicates Z: 29 46.962 2.300 0.849 0.725 1.000 0.893 CB 1.704 Z: 16 37.819 2.321 0.853 0.907 1.000 0.800 CB 1.614 18 residues pruned to eliminate duplicates Z: 17 17.334 2.080 0.744 0.350 0.938 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 23 39.154 2.179 0.753 0.931 0.955 0.818 CB 1.599 23 residues pruned to eliminate duplicates Z: 58 42.911 2.176 0.847 0.522 0.895 0.561 CB 1.547 58 residues pruned to eliminate duplicates Z: 47 42.267 2.217 0.703 0.582 0.957 0.717 CB 1.595 47 residues pruned to eliminate duplicates Z: 23 33.053 2.168 0.443 0.894 1.000 0.727 CB 1.616 23 residues pruned to eliminate duplicates Z: 20 21.666 2.104 0.814 0.517 0.895 0.632 CB 1.432 20 residues pruned to eliminate duplicates Z: 21 40.641 2.218 1.005 0.881 0.950 0.700 CB 1.558 21 residues pruned to eliminate duplicates Z: 11 26.188 2.053 0.839 0.856 1.000 0.800 CA 1.618 11 residues pruned to eliminate duplicates Z: 22 41.874 2.133 1.189 0.921 0.952 0.429 CB 1.446 22 residues pruned to eliminate duplicates Z: 22 35.618 2.158 0.634 0.885 1.000 0.762 CB 1.592 22 residues pruned to eliminate duplicates Z: 37 42.430 2.253 0.749 0.773 0.861 0.667 CB 1.638 37 residues pruned to eliminate duplicates Z: 22 30.331 2.192 0.475 0.875 0.952 0.857 CB 1.563 22 residues pruned to eliminate duplicates Z: 23 36.637 2.187 0.678 0.901 0.955 0.773 CB 1.591 23 residues pruned to eliminate duplicates Z: 97 62.917 2.232 0.736 0.639 0.948 0.729 CB 1.535 97 residues pruned to eliminate duplicates Z: 82 59.310 2.226 0.717 0.606 0.951 0.617 CB 1.639 82 residues pruned to eliminate duplicates Z: 37 50.170 2.289 0.746 0.757 0.972 0.694 CB 1.712 37 residues pruned to eliminate duplicates Z: 8 21.828 2.046 0.593 0.912 1.000 0.857 CB 1.793 8 residues pruned to eliminate duplicates Z: 39 46.573 2.221 0.691 0.749 1.000 0.711 CB 1.610 39 residues pruned to eliminate duplicates Z: 15 43.022 2.260 1.353 0.900 1.000 0.714 CB 1.544 15 residues pruned to eliminate duplicates Z: 28 31.935 2.259 0.564 0.669 0.926 0.852 CA 1.607 28 residues pruned to eliminate duplicates Z: 15 18.656 1.941 0.642 0.637 1.000 0.786 CB 1.376 15 residues pruned to eliminate duplicates Z: 22 38.142 2.196 0.755 0.887 1.000 0.619 CB 1.557 22 residues pruned to eliminate duplicates Z: 14 25.486 2.191 0.657 0.920 1.000 0.846 CB 1.371 14 residues pruned to eliminate duplicates Z: 22 36.957 2.156 0.722 0.868 1.000 0.857 CB 1.588 22 residues pruned to eliminate duplicates Z: 21 35.790 2.110 0.678 0.896 1.000 0.650 CB 1.619 21 residues pruned to eliminate duplicates Z: 92 68.989 2.261 0.777 0.657 0.956 0.736 CB 1.628 92 residues pruned to eliminate duplicates Z: 14 26.054 2.184 0.625 0.837 0.923 0.538 CB 1.650 14 residues pruned to eliminate duplicates Z: 38 45.948 2.264 0.745 0.722 0.946 0.703 CB 1.654 38 residues pruned to eliminate duplicates Z: 16 30.290 2.258 0.569 0.865 0.933 0.867 CB 1.733 16 residues pruned to eliminate duplicates Z: 22 32.543 2.155 0.592 0.887 1.000 0.667 CB 1.493 22 residues pruned to eliminate duplicates Z: 16 24.304 2.136 0.471 0.938 0.933 0.867 CB 1.489 16 residues pruned to eliminate duplicates Z: 15 16.322 1.913 0.699 0.657 0.929 0.643 CB 1.250 15 residues pruned to eliminate duplicates Z: 12 18.493 2.143 0.314 0.839 1.000 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 15 30.229 2.236 0.487 0.928 1.000 1.000 CA 1.701 15 residues pruned to eliminate duplicates Z: 23 31.675 2.115 0.508 0.860 0.955 0.773 CB 1.631 23 residues pruned to eliminate duplicates Z: 22 31.680 2.191 0.467 0.874 0.952 0.762 CB 1.644 22 residues pruned to eliminate duplicates Z: 48 50.134 2.240 0.876 0.608 0.979 0.702 CB 1.605 48 residues pruned to eliminate duplicates Z: 21 32.554 2.272 0.459 0.877 0.950 0.800 CB 1.678 21 residues pruned to eliminate duplicates Z: 22 37.752 2.173 0.788 0.892 1.000 0.810 CB 1.524 22 residues pruned to eliminate duplicates Z: 39 38.869 2.200 0.581 0.717 0.921 0.684 CB 1.617 39 residues pruned to eliminate duplicates Z: 13 27.733 2.143 0.894 0.902 0.917 0.833 CB 1.535 13 residues pruned to eliminate duplicates Z: 83 60.542 2.254 0.687 0.668 0.927 0.634 CB 1.625 120 residues pruned to eliminate duplicates Z: 22 35.477 2.240 0.580 0.880 1.000 0.810 CB 1.585 22 residues pruned to eliminate duplicates Z: 13 10.472 2.055 0.501 0.451 0.833 0.583 CA 1.237 13 residues pruned to eliminate duplicates Z: 21 36.999 2.280 0.562 0.900 1.000 0.900 CB 1.660 21 residues pruned to eliminate duplicates Z: 42 44.356 2.170 0.812 0.691 0.927 0.732 CB 1.596 42 residues pruned to eliminate duplicates Z: 11 20.754 2.034 0.384 0.861 1.000 0.500 CB 1.714 11 residues pruned to eliminate duplicates Z: 38 44.289 2.218 0.599 0.783 0.973 0.703 CB 1.645 Z: 23 36.775 2.103 0.750 0.875 1.000 0.727 CB 1.549 23 residues pruned to eliminate duplicates Z: 38 47.635 2.282 0.808 0.722 0.919 0.811 CB 1.690 38 residues pruned to eliminate duplicates Z: 22 31.071 2.139 0.663 0.879 0.952 0.810 CB 1.451 22 residues pruned to eliminate duplicates Z: 22 31.463 2.208 0.579 0.870 0.952 0.762 CB 1.509 22 residues pruned to eliminate duplicates Z: 24 29.808 2.079 0.552 0.879 1.000 0.783 CB 1.397 24 residues pruned to eliminate duplicates Z: 15 14.768 1.860 0.804 0.443 1.000 0.643 CB 1.247 15 residues pruned to eliminate duplicates Z: 9 18.279 2.009 0.552 0.890 0.875 0.750 CB 1.705 9 residues pruned to eliminate duplicates Z: 15 23.513 2.002 0.808 0.682 0.929 0.643 CA 1.581 16 residues pruned to eliminate duplicates Z: 16 11.446 1.714 0.592 0.500 0.800 0.467 N 1.354 16 residues pruned to eliminate duplicates Z: 24 33.815 2.082 0.628 0.845 0.957 0.739 CB 1.618 24 residues pruned to eliminate duplicates Z: 21 36.255 2.257 0.575 0.883 1.000 0.700 CB 1.650 21 residues pruned to eliminate duplicates Z: 23 31.506 2.165 0.519 0.879 1.000 0.636 CB 1.481 23 residues pruned to eliminate duplicates Z: 20 32.751 2.256 0.581 0.869 0.947 0.842 CB 1.624 20 residues pruned to eliminate duplicates Z: 9 21.210 1.951 0.900 0.875 1.000 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 17 12.911 2.005 0.693 0.408 0.875 0.750 CB 1.197 17 residues pruned to eliminate duplicates Z: 23 35.704 2.093 0.582 0.884 1.000 0.818 CB 1.660 23 residues pruned to eliminate duplicates Z: 7 4.032 1.715 0.432 0.373 0.667 0.333 CB 1.152 7 residues pruned to eliminate duplicates Z: 84 57.128 2.177 0.738 0.633 0.964 0.614 CB 1.518 84 residues pruned to eliminate duplicates Z: 6 4.875 1.708 0.378 0.601 0.800 0.600 CB 1.052 Z: 23 34.186 2.089 0.558 0.880 1.000 0.727 CB 1.623 23 residues pruned to eliminate duplicates Z: 23 37.017 2.202 0.570 0.911 0.955 0.773 CB 1.694 23 residues pruned to eliminate duplicates Z: 38 39.311 2.231 0.569 0.700 0.946 0.676 CB 1.627 38 residues pruned to eliminate duplicates Z: 10 22.787 2.140 0.810 0.732 0.889 0.444 CA 1.791 10 residues pruned to eliminate duplicates Z: 14 23.341 2.155 0.506 0.720 1.000 0.846 CB 1.635 20 residues pruned to eliminate duplicates Z: 51 44.494 2.262 0.708 0.623 0.880 0.640 CB 1.648 88 residues pruned to eliminate duplicates Z: 16 24.892 2.162 0.360 0.880 1.000 0.933 CB 1.583 16 residues pruned to eliminate duplicates Z: 8 6.775 2.142 0.035 0.566 1.000 0.571 CB 1.084 8 residues pruned to eliminate duplicates Z: 60 40.834 2.162 0.692 0.575 0.949 0.746 CB 1.424 60 residues pruned to eliminate duplicates Z: 24 33.534 2.165 0.579 0.891 1.000 0.652 CB 1.470 24 residues pruned to eliminate duplicates Z: 37 45.520 2.237 0.728 0.750 0.944 0.722 CB 1.662 37 residues pruned to eliminate duplicates Z: 11 17.942 1.999 1.014 0.576 0.900 0.800 CB 1.455 11 residues pruned to eliminate duplicates Z: 30 39.719 2.233 0.624 0.755 0.966 0.621 CB 1.679 30 residues pruned to eliminate duplicates Z: 11 19.690 1.900 0.793 0.832 1.000 0.800 CB 1.373 11 residues pruned to eliminate duplicates Z: 10 19.887 2.083 0.707 0.816 1.000 0.444 CB 1.417 Z: 35 51.797 2.283 0.762 0.785 1.000 0.735 CB 1.719 35 residues pruned to eliminate duplicates Z: 12 7.668 1.498 0.534 0.449 0.909 0.455 O 1.166 12 residues pruned to eliminate duplicates Z: 21 45.149 2.213 1.153 0.931 0.950 0.650 CB 1.558 10 residues pruned to eliminate duplicates Z: 8 5.082 1.605 0.286 0.415 0.857 0.714 CA 1.187 8 residues pruned to eliminate duplicates Z: 52 39.032 2.118 0.619 0.670 0.902 0.804 CB 1.511 40 residues pruned to eliminate duplicates Z: 9 21.400 2.166 0.575 0.849 0.875 0.875 CB 1.879 9 residues pruned to eliminate duplicates Z: 16 16.821 2.021 0.529 0.469 1.000 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 9 12.667 1.918 0.174 0.884 0.875 0.625 CA 1.642 9 residues pruned to eliminate duplicates Z: 13 15.065 2.059 0.339 0.773 0.833 0.583 CB 1.486 13 residues pruned to eliminate duplicates Z: 22 27.831 2.108 0.451 0.822 0.952 0.857 CB 1.577 22 residues pruned to eliminate duplicates Z: 15 29.220 2.249 0.523 0.947 1.000 1.000 CA 1.576 15 residues pruned to eliminate duplicates Z: 7 3.076 1.239 0.318 0.619 0.833 0.500 C 0.825 7 residues pruned to eliminate duplicates Z: 23 29.922 2.108 0.384 0.894 1.000 0.818 CB 1.569 23 residues pruned to eliminate duplicates Z: 96 59.931 2.176 0.764 0.604 0.968 0.653 CB 1.498 96 residues pruned to eliminate duplicates Z: 9 9.189 1.797 0.697 0.484 0.875 0.625 CA 1.238 9 residues pruned to eliminate duplicates Z: 94 59.494 2.203 0.676 0.631 0.968 0.710 CB 1.527 94 residues pruned to eliminate duplicates Z: 14 14.099 1.868 0.601 0.511 0.923 0.538 CB 1.401 14 residues pruned to eliminate duplicates Z: 23 27.552 2.031 0.536 0.843 1.000 0.773 CB 1.403 23 residues pruned to eliminate duplicates Z: 12 3.739 1.569 0.510 0.353 0.818 0.455 CB 0.682 Z: 11 11.773 2.103 0.845 0.389 0.900 0.800 CB 1.199 11 residues pruned to eliminate duplicates Z: 62 50.643 2.244 0.848 0.596 0.984 0.754 CB 1.450 62 residues pruned to eliminate duplicates Z: 26 33.197 2.167 0.521 0.791 1.000 0.840 CB 1.561 26 residues pruned to eliminate duplicates Z: 6 2.512 1.254 0.468 0.516 0.800 0.200 CA 0.751 6 residues pruned to eliminate duplicates Z: 37 55.288 2.252 1.075 0.720 0.944 0.667 CB 1.711 37 residues pruned to eliminate duplicates Z: 81 63.469 2.266 0.708 0.655 0.975 0.762 CB 1.627 81 residues pruned to eliminate duplicates Z: 9 3.950 1.855 0.154 0.367 0.750 0.375 CB 1.003 9 residues pruned to eliminate duplicates Z: 22 33.901 2.215 0.526 0.875 1.000 0.714 CB 1.591 22 residues pruned to eliminate duplicates Z: 10 24.796 2.069 0.681 0.882 1.000 0.667 CB 1.721 10 residues pruned to eliminate duplicates Z: 17 14.595 1.931 0.364 0.647 0.875 0.438 CB 1.380 17 residues pruned to eliminate duplicates Z: 72 60.898 2.255 0.725 0.672 0.972 0.761 CB 1.631 105 residues pruned to eliminate duplicates Z: 27 41.029 2.177 0.951 0.699 0.962 0.808 CB 1.643 27 residues pruned to eliminate duplicates Z: 8 3.328 1.518 0.245 0.370 0.857 0.571 CB 0.893 Z: 15 22.477 2.118 0.406 0.916 1.000 0.857 CA 1.425 15 residues pruned to eliminate duplicates Z: 11 30.862 2.308 0.789 0.926 1.000 0.900 CB 1.657 11 residues pruned to eliminate duplicates Z: 46 43.304 2.197 0.718 0.680 0.956 0.778 CB 1.517 46 residues pruned to eliminate duplicates Z: 13 29.776 2.162 1.152 0.937 1.000 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 44.233 2.305 1.139 0.942 1.000 0.769 CB 1.726 14 residues pruned to eliminate duplicates Z: 22 31.292 2.128 0.737 0.641 1.000 0.905 CB 1.620 22 residues pruned to eliminate duplicates Z: 23 35.004 2.220 1.006 0.489 1.000 0.682 CB 1.694 23 residues pruned to eliminate duplicates Z: 15 22.487 2.037 0.838 0.623 1.000 0.714 CA 1.429 15 residues pruned to eliminate duplicates Z: 22 31.560 2.158 0.533 0.893 1.000 0.857 CB 1.494 22 residues pruned to eliminate duplicates Z: 36 36.840 2.101 0.652 0.694 0.971 0.886 CB 1.548 36 residues pruned to eliminate duplicates Z: 9 11.186 1.937 0.585 0.577 0.875 0.500 CB 1.367 9 residues pruned to eliminate duplicates Z: 16 25.212 2.144 0.693 0.854 0.867 0.467 CB 1.528 16 residues pruned to eliminate duplicates Z: 14 23.625 2.281 0.291 0.925 0.923 0.846 CB 1.691 14 residues pruned to eliminate duplicates Z: 71 63.525 2.265 0.889 0.618 0.957 0.729 CB 1.659 71 residues pruned to eliminate duplicates Z: 20 14.244 1.806 0.335 0.627 0.895 0.579 CB 1.345 20 residues pruned to eliminate duplicates Z: 22 30.084 2.171 0.514 0.891 1.000 0.857 CB 1.436 22 residues pruned to eliminate duplicates Z: 12 20.481 2.055 0.663 0.717 1.000 0.273 CB 1.485 12 residues pruned to eliminate duplicates Z: 13 12.224 1.987 0.626 0.437 0.917 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 14 28.953 2.249 0.764 0.879 1.000 0.769 CB 1.467 Z: 15 24.951 2.123 0.583 0.876 0.929 0.857 CB 1.554 15 residues pruned to eliminate duplicates Z: 21 32.889 2.180 0.506 0.890 1.000 0.850 CB 1.612 21 residues pruned to eliminate duplicates Z: 19 35.206 2.283 0.859 0.863 0.833 0.722 CB 1.723 14 residues pruned to eliminate duplicates Z: 23 29.730 2.142 0.620 0.890 0.864 0.682 CB 1.521 23 residues pruned to eliminate duplicates Z: 82 57.641 2.240 0.620 0.625 0.951 0.691 CB 1.651 82 residues pruned to eliminate duplicates Z: 10 3.098 1.610 0.035 0.525 1.000 0.556 CB 0.605 Z: 6 8.470 1.675 0.488 0.831 1.000 1.000 N 1.142 Z: 22 37.274 2.220 0.679 0.888 1.000 0.762 CB 1.572 22 residues pruned to eliminate duplicates Z: 22 32.708 2.231 0.519 0.876 1.000 0.667 CB 1.531 22 residues pruned to eliminate duplicates Z: 9 16.108 1.986 0.347 0.862 1.000 0.625 CB 1.563 9 residues pruned to eliminate duplicates Z: 7 13.977 2.137 0.580 0.707 0.833 0.833 CA 1.681 7 residues pruned to eliminate duplicates Z: 10 16.814 2.183 0.162 0.915 1.000 0.889 CB 1.561 10 residues pruned to eliminate duplicates Z: 8 6.835 1.775 -0.033 0.744 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 50 42.228 2.210 0.699 0.557 0.939 0.592 CB 1.620 50 residues pruned to eliminate duplicates Z: 8 3.629 1.349 0.283 0.384 0.857 0.571 CB 1.046 Z: 37 51.436 2.253 0.912 0.704 0.944 0.694 CB 1.750 56 residues pruned to eliminate duplicates Z: 10 10.756 1.827 0.368 0.796 0.778 0.444 CB 1.424 10 residues pruned to eliminate duplicates Z: 45 43.265 2.191 0.762 0.623 0.955 0.659 CB 1.576 45 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 29 44.076 2.300 0.780 0.725 1.000 0.821 CB 1.661 37 residues pruned to eliminate duplicates Z: 6 5.383 1.655 0.814 0.334 1.000 0.600 CA 0.961 6 residues pruned to eliminate duplicates Z: 31 41.377 2.277 0.736 0.692 0.967 0.700 CB 1.659 31 residues pruned to eliminate duplicates Z: 29 39.006 2.254 0.606 0.725 1.000 0.857 CB 1.662 29 residues pruned to eliminate duplicates Z: 55 46.432 2.260 0.706 0.647 0.852 0.593 CB 1.677 55 residues pruned to eliminate duplicates Z: 37 46.482 2.264 0.733 0.715 0.972 0.806 CB 1.671 37 residues pruned to eliminate duplicates Z: 42 40.728 2.156 0.838 0.676 0.902 0.512 CB 1.512 42 residues pruned to eliminate duplicates Z: 38 41.238 2.234 0.636 0.710 0.946 0.865 CB 1.621 38 residues pruned to eliminate duplicates Z: 60 50.836 2.188 0.882 0.624 0.915 0.644 CB 1.562 60 residues pruned to eliminate duplicates Z: 82 58.535 2.260 0.639 0.656 0.926 0.704 CB 1.641 82 residues pruned to eliminate duplicates Z: 38 39.162 2.236 0.702 0.725 0.892 0.649 CB 1.549 38 residues pruned to eliminate duplicates Z: 95 58.077 2.243 0.628 0.587 0.936 0.691 CB 1.612 95 residues pruned to eliminate duplicates Z: 28 38.376 2.263 0.733 0.758 0.926 0.667 CB 1.617 Z: 13 38.965 2.396 0.882 0.887 1.000 0.667 CB 1.799 13 residues pruned to eliminate duplicates Z: 37 46.902 2.251 0.696 0.793 0.972 0.722 CB 1.628 65 residues pruned to eliminate duplicates Z: 37 40.187 2.080 0.775 0.679 1.000 0.806 CB 1.539 37 residues pruned to eliminate duplicates Z: 37 48.090 2.269 0.853 0.763 0.889 0.667 CB 1.698 37 residues pruned to eliminate duplicates Z: 28 39.615 2.288 0.821 0.742 0.926 0.630 CB 1.592 Z: 16 36.028 2.209 1.108 0.915 0.933 0.933 CB 1.513 16 residues pruned to eliminate duplicates Z: 82 64.714 2.265 0.805 0.700 0.926 0.765 CB 1.582 110 residues pruned to eliminate duplicates Z: 79 54.996 2.197 0.684 0.606 0.962 0.679 CB 1.583 79 residues pruned to eliminate duplicates Z: 21 37.830 2.239 1.029 0.687 0.950 0.800 CB 1.651 21 residues pruned to eliminate duplicates Z: 38 45.997 2.236 0.874 0.743 0.946 0.676 CB 1.535 38 residues pruned to eliminate duplicates Z: 38 41.783 2.215 0.754 0.738 0.892 0.568 CB 1.602 38 residues pruned to eliminate duplicates Z: 29 38.205 2.253 0.866 0.734 0.857 0.607 CB 1.624 Z: 24 54.038 2.248 1.184 0.909 1.000 0.609 CB 1.628 23 residues pruned to eliminate duplicates Z: 22 51.748 2.356 0.857 0.922 1.000 0.667 CB 1.816 29 residues pruned to eliminate duplicates Z: 10 18.817 2.027 0.661 0.816 0.889 0.333 CA 1.592 10 residues pruned to eliminate duplicates Z: 38 46.382 2.204 0.756 0.744 1.000 0.622 CB 1.583 61 residues pruned to eliminate duplicates Z: 36 46.763 2.269 0.695 0.744 1.000 0.686 CB 1.652 36 residues pruned to eliminate duplicates Z: 29 45.209 2.203 0.987 0.753 0.929 0.679 CB 1.678 Z: 11 16.652 2.043 0.781 0.735 0.700 0.200 CB 1.675 11 residues pruned to eliminate duplicates Z: 82 67.380 2.261 0.799 0.661 0.951 0.630 CB 1.667 111 residues pruned to eliminate duplicates Z: 83 61.647 2.251 0.737 0.665 0.927 0.634 CB 1.613 83 residues pruned to eliminate duplicates Z: 95 62.087 2.247 0.638 0.634 0.957 0.691 CB 1.603 95 residues pruned to eliminate duplicates Z: 46 42.954 2.255 0.793 0.614 0.889 0.667 CB 1.600 46 residues pruned to eliminate duplicates Z: 57 53.121 2.251 0.893 0.602 0.911 0.625 CB 1.659 57 residues pruned to eliminate duplicates Z: 47 43.343 2.190 0.755 0.623 0.913 0.652 CB 1.622 47 residues pruned to eliminate duplicates Z: 16 16.427 2.148 0.804 0.341 0.800 0.533 CB 1.627 16 residues pruned to eliminate duplicates Z: 16 22.011 2.115 1.010 0.368 0.933 0.533 CB 1.649 16 residues pruned to eliminate duplicates Z: 86 59.631 2.255 0.679 0.600 0.953 0.588 CB 1.629 86 residues pruned to eliminate duplicates Z: 20 20.953 2.128 0.684 0.384 0.895 0.526 CA 1.695 20 residues pruned to eliminate duplicates Z: 15 14.534 2.084 0.772 0.331 0.857 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 70 53.961 2.230 0.792 0.599 0.942 0.710 CB 1.569 70 residues pruned to eliminate duplicates Z: 75 61.543 2.258 0.866 0.628 0.932 0.689 CB 1.613 75 residues pruned to eliminate duplicates Z: 83 62.037 2.212 0.834 0.653 0.951 0.610 CB 1.540 83 residues pruned to eliminate duplicates Z: 50 42.857 2.178 0.793 0.552 0.939 0.673 CB 1.588 50 residues pruned to eliminate duplicates Z: 63 52.403 2.231 0.742 0.650 0.919 0.726 CB 1.620 56 residues pruned to eliminate duplicates 6 1.823 1.601 0.274 0.343 0.800 0.400 CA 0.593 ? Z: 6 9.235 1.775 1.044 0.400 1.000 0.400 CA 1.265 6 residues pruned to eliminate duplicates Z: 32 38.951 2.200 0.681 0.728 0.968 0.710 CB 1.591 32 residues pruned to eliminate duplicates Z: 82 67.516 2.255 0.899 0.661 0.975 0.728 CB 1.547 82 residues pruned to eliminate duplicates Z: 47 45.649 2.229 0.768 0.608 0.978 0.696 CB 1.575 47 residues pruned to eliminate duplicates Z: 47 42.892 2.220 0.733 0.613 0.957 0.761 CB 1.544 47 residues pruned to eliminate duplicates Z: 74 63.808 2.245 0.874 0.642 0.959 0.712 CB 1.620 74 residues pruned to eliminate duplicates Z: 34 38.145 2.193 0.682 0.693 0.939 0.667 CB 1.607 34 residues pruned to eliminate duplicates Z: 34 39.901 2.209 0.729 0.676 0.939 0.697 CB 1.647 34 residues pruned to eliminate duplicates Z: 58 48.858 2.167 0.827 0.579 0.947 0.579 CB 1.599 58 residues pruned to eliminate duplicates Z: 96 64.966 2.229 0.824 0.650 0.958 0.705 CB 1.488 96 residues pruned to eliminate duplicates Z: 49 44.200 2.183 0.897 0.572 0.958 0.688 CB 1.500 49 residues pruned to eliminate duplicates Z: 73 54.020 2.193 0.824 0.631 0.903 0.569 CB 1.559 73 residues pruned to eliminate duplicates Z: 36 35.280 2.212 0.613 0.644 0.943 0.743 CB 1.550 36 residues pruned to eliminate duplicates Z: 32 41.182 2.237 0.652 0.734 0.968 0.742 CB 1.676 32 residues pruned to eliminate duplicates Z: 47 44.642 2.224 0.699 0.607 0.978 0.630 CB 1.608 47 residues pruned to eliminate duplicates Z: 62 48.839 2.161 0.766 0.593 0.967 0.656 CB 1.551 62 residues pruned to eliminate duplicates Z: 47 45.128 2.245 0.812 0.605 0.935 0.717 CB 1.583 47 residues pruned to eliminate duplicates Z: 36 36.107 2.145 0.570 0.671 0.943 0.800 CB 1.642 36 residues pruned to eliminate duplicates Z: 45 46.623 2.247 0.735 0.646 0.955 0.750 CB 1.649 45 residues pruned to eliminate duplicates Z: 47 46.688 2.225 0.863 0.596 0.957 0.652 CB 1.584 47 residues pruned to eliminate duplicates Z: 58 53.199 2.238 0.795 0.627 0.947 0.632 CB 1.642 58 residues pruned to eliminate duplicates Z: 104 63.137 2.204 0.722 0.592 0.971 0.699 CB 1.547 65 residues pruned to eliminate duplicates Z: 23 33.259 2.173 0.522 0.888 1.000 0.773 CB 1.544 23 residues pruned to eliminate duplicates Z: 81 65.656 2.237 0.779 0.691 0.963 0.700 CB 1.610 81 residues pruned to eliminate duplicates Z: 95 65.868 2.262 0.726 0.635 0.947 0.713 CB 1.619 95 residues pruned to eliminate duplicates Z: 61 40.786 2.212 0.574 0.545 0.917 0.650 CB 1.578 61 residues pruned to eliminate duplicates Z: 69 49.025 2.243 0.672 0.591 0.912 0.632 CB 1.593 69 residues pruned to eliminate duplicates Z: 28 25.379 2.109 0.664 0.532 0.926 0.630 CB 1.457 28 residues pruned to eliminate duplicates Z: 94 65.349 2.258 0.771 0.629 0.935 0.688 CB 1.605 94 residues pruned to eliminate duplicates Z: 15 16.427 2.154 0.588 0.513 0.857 0.714 CB 1.479 15 residues pruned to eliminate duplicates Z: 14 9.357 2.031 0.529 0.435 0.692 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 54 45.725 2.191 0.767 0.600 0.962 0.679 CB 1.533 54 residues pruned to eliminate duplicates Z: 67 49.703 2.192 0.758 0.554 0.939 0.591 CB 1.604 67 residues pruned to eliminate duplicates Z: 10 11.626 2.080 0.618 0.482 0.889 0.556 CA 1.318 10 residues pruned to eliminate duplicates Z: 38 38.921 2.168 0.789 0.651 0.946 0.622 CB 1.515 38 residues pruned to eliminate duplicates Z: 50 35.059 2.075 0.701 0.556 0.898 0.592 CB 1.496 50 residues pruned to eliminate duplicates Z: 59 40.034 2.075 0.820 0.566 0.914 0.638 CB 1.429 45 residues pruned to eliminate duplicates Z: 6 5.139 1.871 0.934 0.287 0.800 0.400 CA 1.009 6 residues pruned to eliminate duplicates Z: 93 51.687 2.163 0.708 0.602 0.913 0.641 CB 1.450 93 residues pruned to eliminate duplicates Z: 23 35.757 2.194 0.863 0.699 0.955 0.818 CB 1.629 23 residues pruned to eliminate duplicates Z: 68 47.813 2.139 0.786 0.603 0.985 0.672 CB 1.407 72 residues pruned to eliminate duplicates Z: 25 32.078 2.143 0.510 0.786 0.958 0.708 CB 1.641 25 residues pruned to eliminate duplicates Z: 69 45.596 2.115 0.815 0.590 0.941 0.662 CB 1.403 69 residues pruned to eliminate duplicates Z: 97 51.615 2.137 0.684 0.608 0.917 0.635 CB 1.441 97 residues pruned to eliminate duplicates Z: 51 43.137 2.143 0.918 0.595 0.960 0.640 CB 1.412 51 residues pruned to eliminate duplicates Z: 52 42.945 2.125 0.860 0.569 0.980 0.686 CB 1.452 52 residues pruned to eliminate duplicates Z: 60 40.289 2.121 0.768 0.585 0.949 0.678 CB 1.359 60 residues pruned to eliminate duplicates Z: 38 41.777 2.200 0.760 0.657 0.973 0.568 CB 1.576 38 residues pruned to eliminate duplicates Z: 87 61.233 2.203 0.858 0.669 0.942 0.663 CB 1.465 87 residues pruned to eliminate duplicates Z: 59 47.093 2.144 0.869 0.596 0.983 0.672 CB 1.433 59 residues pruned to eliminate duplicates Z: 97 61.697 2.158 0.809 0.647 0.938 0.708 CB 1.500 96 residues pruned to eliminate duplicates Z: 23 38.353 2.109 0.868 0.886 1.000 0.591 CB 1.498 23 residues pruned to eliminate duplicates Z: 47 45.585 2.204 0.839 0.681 0.957 0.674 CB 1.469 47 residues pruned to eliminate duplicates Z: 87 58.194 2.158 0.812 0.620 0.942 0.616 CB 1.522 87 residues pruned to eliminate duplicates Z: 52 38.879 2.097 0.812 0.565 0.922 0.588 CB 1.459 52 residues pruned to eliminate duplicates Z: 51 33.705 2.087 0.711 0.566 0.880 0.600 CB 1.423 51 residues pruned to eliminate duplicates Z: 25 23.594 1.974 0.626 0.600 0.958 0.583 CB 1.423 25 residues pruned to eliminate duplicates Z: 47 44.110 2.213 0.736 0.629 1.000 0.739 CB 1.500 47 residues pruned to eliminate duplicates Z: 14 19.063 1.999 0.572 0.685 0.923 0.538 CB 1.539 14 residues pruned to eliminate duplicates Z: 24 25.876 2.009 0.745 0.596 1.000 0.565 CB 1.403 24 residues pruned to eliminate duplicates Z: 35 39.192 2.130 0.701 0.718 0.971 0.647 CB 1.569 35 residues pruned to eliminate duplicates Z: 99 62.224 2.138 0.826 0.630 0.969 0.714 CB 1.470 99 residues pruned to eliminate duplicates Z: 85 63.276 2.230 0.833 0.652 0.964 0.714 CB 1.520 85 residues pruned to eliminate duplicates Z: 18 18.032 1.944 0.530 0.526 0.941 0.588 CA 1.522 18 residues pruned to eliminate duplicates Z: 49 37.506 2.124 0.657 0.634 0.938 0.729 CB 1.447 49 residues pruned to eliminate duplicates Z: 16 17.368 2.029 0.419 0.639 0.933 0.533 CB 1.465 16 residues pruned to eliminate duplicates Z: 24 19.000 1.948 0.420 0.546 0.913 0.565 CB 1.499 24 residues pruned to eliminate duplicates Z: 25 23.530 1.998 0.639 0.608 0.958 0.750 CB 1.380 25 residues pruned to eliminate duplicates Z: 26 20.123 1.955 0.512 0.591 0.880 0.600 CB 1.418 26 residues pruned to eliminate duplicates Z: 60 45.732 2.144 0.764 0.615 0.966 0.678 CB 1.462 60 residues pruned to eliminate duplicates Z: 24 23.020 2.033 0.688 0.571 0.913 0.652 CB 1.431 24 residues pruned to eliminate duplicates Z: 27 25.818 2.038 0.670 0.655 0.923 0.577 CB 1.396 27 residues pruned to eliminate duplicates Z: 60 44.594 2.162 0.728 0.608 0.966 0.729 CB 1.452 60 residues pruned to eliminate duplicates Z: 17 20.866 2.015 0.864 0.582 0.938 0.688 CB 1.369 14 residues pruned to eliminate duplicates Z: 6 3.797 1.694 0.082 0.447 0.800 0.200 O 1.223 6 residues pruned to eliminate duplicates Z: 27 27.850 2.025 0.736 0.660 0.962 0.615 CB 1.393 28 residues pruned to eliminate duplicates Z: 6 3.068 1.590 0.191 0.382 1.000 0.600 CA 0.821 6 residues pruned to eliminate duplicates Z: 11 16.201 2.027 1.217 0.494 0.900 0.700 CB 1.274 11 residues pruned to eliminate duplicates Z: 11 8.918 2.055 0.650 0.468 0.800 0.500 CB 1.074 11 residues pruned to eliminate duplicates Z: 35 43.333 2.282 0.649 0.746 0.941 0.735 CB 1.685 35 residues pruned to eliminate duplicates Z: 37 38.969 2.184 0.759 0.603 0.944 0.722 CB 1.624 37 residues pruned to eliminate duplicates Z: 40 36.800 2.161 0.612 0.659 0.974 0.615 CB 1.497 40 residues pruned to eliminate duplicates Z: 38 50.170 2.283 0.762 0.744 0.973 0.730 CB 1.695 38 residues pruned to eliminate duplicates Z: 40 42.933 2.210 0.656 0.720 0.949 0.641 CB 1.624 40 residues pruned to eliminate duplicates Z: 41 39.250 2.169 0.695 0.721 0.900 0.725 CB 1.536 41 residues pruned to eliminate duplicates Z: 38 46.341 2.297 0.721 0.732 0.973 0.703 CB 1.608 38 residues pruned to eliminate duplicates Z: 21 23.509 2.123 0.663 0.492 1.000 0.750 CA 1.501 21 residues pruned to eliminate duplicates Z: 37 49.861 2.319 0.739 0.749 1.000 0.722 CB 1.650 37 residues pruned to eliminate duplicates Z: 50 48.321 2.215 0.721 0.726 0.939 0.755 CB 1.574 50 residues pruned to eliminate duplicates Z: 39 43.640 2.206 0.752 0.717 0.947 0.737 CB 1.590 39 residues pruned to eliminate duplicates Z: 40 40.845 2.227 0.651 0.696 0.923 0.692 CB 1.612 40 residues pruned to eliminate duplicates Z: 41 41.594 2.186 0.621 0.703 0.950 0.725 CB 1.623 41 residues pruned to eliminate duplicates Z: 39 35.082 2.185 0.533 0.652 0.921 0.816 CA 1.600 39 residues pruned to eliminate duplicates Z: 29 44.846 2.341 0.736 0.773 0.964 0.679 CB 1.699 29 residues pruned to eliminate duplicates Z: 39 45.601 2.214 0.834 0.700 0.947 0.711 CB 1.602 39 residues pruned to eliminate duplicates Z: 37 51.542 2.319 0.806 0.749 1.000 0.694 CB 1.643 37 residues pruned to eliminate duplicates Z: 38 43.755 2.238 0.650 0.722 0.973 0.649 CB 1.639 38 residues pruned to eliminate duplicates Z: 52 43.224 2.144 0.729 0.703 0.922 0.706 CB 1.473 52 residues pruned to eliminate duplicates Z: 39 45.119 2.229 0.773 0.719 0.974 0.737 CB 1.560 39 residues pruned to eliminate duplicates Z: 31 35.384 2.170 0.786 0.651 0.933 0.800 CB 1.552 31 residues pruned to eliminate duplicates Z: 38 46.414 2.283 0.830 0.724 0.946 0.757 CB 1.578 38 residues pruned to eliminate duplicates Z: 39 41.930 2.240 0.637 0.718 0.974 0.711 CB 1.564 39 residues pruned to eliminate duplicates Z: 38 45.301 2.241 0.880 0.731 0.892 0.595 CB 1.610 38 residues pruned to eliminate duplicates Z: 37 45.948 2.257 0.806 0.723 0.944 0.639 CB 1.626 37 residues pruned to eliminate duplicates Z: 51 45.143 2.192 0.717 0.687 0.960 0.640 CB 1.488 52 residues pruned to eliminate duplicates Z: 23 41.077 2.332 0.723 0.879 1.000 0.636 CB 1.580 23 residues pruned to eliminate duplicates Z: 40 46.492 2.186 0.823 0.735 0.923 0.641 CB 1.638 40 residues pruned to eliminate duplicates Z: 12 28.854 2.266 0.940 0.822 0.909 0.364 CB 1.647 12 residues pruned to eliminate duplicates Z: 39 46.407 2.222 0.718 0.702 1.000 0.684 CB 1.640 39 residues pruned to eliminate duplicates Z: 39 51.951 2.252 0.958 0.696 1.000 0.684 CB 1.598 39 residues pruned to eliminate duplicates Z: 38 50.546 2.262 0.736 0.746 1.000 0.730 CB 1.698 38 residues pruned to eliminate duplicates Z: 41 47.568 2.165 0.856 0.727 0.950 0.750 CB 1.605 41 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 52 B: 106 CC for partial structure against native data = 32.79 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.421, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.476, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.568, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1206 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 256 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 32.284 2.177 0.883 0.906 0.875 0.750 CB 1.601 B: 22 29.284 2.201 0.569 0.865 0.857 0.619 CB 1.581 C: 16 36.438 2.193 0.924 0.937 1.000 0.867 CB 1.551 17 residues pruned to eliminate duplicates D: 16 43.445 2.185 1.032 0.932 1.000 0.867 CA 1.765 16 residues pruned to eliminate duplicates E: 23 34.893 2.186 0.664 0.900 0.955 0.727 CB 1.531 22 residues pruned to eliminate duplicates F: 21 37.306 2.315 0.468 0.906 1.000 0.950 CB 1.746 G: 22 37.562 2.204 0.759 0.888 1.000 0.619 CB 1.523 22 residues pruned to eliminate duplicates H: 15 34.859 2.267 0.984 0.919 0.929 0.857 CB 1.573 15 residues pruned to eliminate duplicates I: 12 22.665 2.110 0.660 0.933 1.000 0.909 CB 1.362 J: 25 40.284 2.276 0.714 0.912 0.917 0.708 CB 1.629 17 residues pruned to eliminate duplicates K: 14 17.367 1.938 1.098 0.480 0.923 0.692 CB 1.309 L: 31 30.781 2.031 0.669 0.693 0.967 0.833 CB 1.437 12 residues pruned to eliminate duplicates M: 61 48.961 2.202 0.845 0.583 0.950 0.717 CB 1.513 37 residues pruned to eliminate duplicates N: 13 26.153 2.090 0.626 0.808 1.000 0.667 CB 1.698 13 residues pruned to eliminate duplicates O: 23 34.833 2.193 0.586 0.882 1.000 0.636 CB 1.546 23 residues pruned to eliminate duplicates P: 24 41.420 2.161 0.788 0.906 0.957 0.913 CB 1.662 24 residues pruned to eliminate duplicates Q: 21 33.155 2.300 0.316 0.888 1.000 0.900 CB 1.764 21 residues pruned to eliminate duplicates R: 11 27.473 2.185 1.088 0.931 1.000 0.900 CB 1.331 16 residues pruned to eliminate duplicates S: 58 50.590 2.215 0.817 0.620 0.982 0.684 CB 1.513 65 residues pruned to eliminate duplicates T: 14 19.690 2.310 0.733 0.452 0.923 0.769 CA 1.553 U: 57 49.433 2.258 0.795 0.625 0.964 0.661 CB 1.502 57 residues pruned to eliminate duplicates V: 41 41.782 2.221 0.718 0.685 0.900 0.700 CB 1.622 24 residues pruned to eliminate duplicates W: 23 34.725 2.208 0.589 0.854 0.955 0.727 CB 1.633 23 residues pruned to eliminate duplicates X: 24 46.074 2.310 0.873 0.872 1.000 0.826 CB 1.618 24 residues pruned to eliminate duplicates Y: 13 25.387 2.040 0.702 0.912 1.000 0.917 CB 1.495 13 residues pruned to eliminate duplicates Z: 22 35.879 2.186 0.550 0.883 1.000 0.952 CB 1.670 22 residues pruned to eliminate duplicates Z: 46 48.740 2.257 0.727 0.629 1.000 0.689 CB 1.651 21 residues pruned to eliminate duplicates Z: 22 35.415 2.241 0.501 0.872 1.000 0.667 CB 1.674 22 residues pruned to eliminate duplicates Z: 12 19.062 2.055 0.606 0.861 0.818 0.455 CB 1.564 12 residues pruned to eliminate duplicates Z: 23 27.481 2.167 0.468 0.880 0.909 0.636 CB 1.468 23 residues pruned to eliminate duplicates Z: 24 39.911 2.163 0.748 0.911 0.957 0.870 CB 1.631 24 residues pruned to eliminate duplicates Z: 13 12.258 2.073 0.714 0.502 0.750 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 6 3.691 1.651 0.588 0.488 0.600 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 95 68.177 2.291 0.814 0.630 0.947 0.734 CB 1.581 95 residues pruned to eliminate duplicates Z: 22 36.112 2.220 0.721 0.873 0.905 0.762 CB 1.660 22 residues pruned to eliminate duplicates Z: 23 43.331 2.209 0.927 0.915 0.955 0.864 CB 1.607 23 residues pruned to eliminate duplicates Z: 22 37.572 2.185 0.775 0.860 0.952 0.619 CB 1.631 22 residues pruned to eliminate duplicates Z: 47 42.524 2.203 0.676 0.602 0.957 0.739 CB 1.610 47 residues pruned to eliminate duplicates Z: 29 28.009 1.981 0.590 0.674 1.000 0.821 CB 1.431 29 residues pruned to eliminate duplicates Z: 47 41.776 2.165 0.638 0.610 0.957 0.717 CB 1.636 47 residues pruned to eliminate duplicates Z: 22 36.061 2.208 0.633 0.877 0.952 0.571 CB 1.664 22 residues pruned to eliminate duplicates Z: 85 68.877 2.266 0.809 0.670 0.976 0.667 CB 1.605 85 residues pruned to eliminate duplicates Z: 23 34.708 2.234 0.464 0.860 1.000 0.727 CB 1.663 24 residues pruned to eliminate duplicates Z: 14 17.329 1.940 0.627 0.649 0.923 0.769 CA 1.436 14 residues pruned to eliminate duplicates Z: 23 37.101 2.202 0.585 0.875 1.000 0.864 CB 1.647 23 residues pruned to eliminate duplicates Z: 11 23.377 2.019 0.680 0.857 1.000 0.700 CA 1.606 11 residues pruned to eliminate duplicates Z: 47 43.369 2.204 0.703 0.607 0.978 0.630 CB 1.574 47 residues pruned to eliminate duplicates Z: 66 45.962 2.129 0.688 0.665 0.938 0.631 CB 1.451 56 residues pruned to eliminate duplicates Z: 50 52.300 2.255 0.789 0.690 0.939 0.633 CB 1.658 51 residues pruned to eliminate duplicates Z: 23 36.546 2.197 0.584 0.891 1.000 0.818 CB 1.609 24 residues pruned to eliminate duplicates Z: 48 43.120 2.198 0.707 0.609 0.979 0.681 CB 1.545 48 residues pruned to eliminate duplicates Z: 15 36.035 2.281 0.853 0.926 1.000 0.786 CB 1.598 15 residues pruned to eliminate duplicates Z: 9 18.547 2.061 0.339 0.899 1.000 0.750 CB 1.699 9 residues pruned to eliminate duplicates Z: 22 38.968 2.243 0.727 0.867 0.952 0.762 CB 1.686 22 residues pruned to eliminate duplicates Z: 15 39.380 2.322 0.816 0.939 1.000 1.000 CB 1.735 15 residues pruned to eliminate duplicates Z: 22 39.137 2.136 0.958 0.887 0.905 0.619 CB 1.628 22 residues pruned to eliminate duplicates Z: 29 33.419 2.073 0.739 0.702 1.000 0.893 CB 1.457 28 residues pruned to eliminate duplicates Z: 81 51.903 2.087 0.678 0.630 0.975 0.625 CB 1.504 81 residues pruned to eliminate duplicates Z: 22 37.231 2.225 0.710 0.900 0.952 0.810 CB 1.602 22 residues pruned to eliminate duplicates Z: 15 19.484 2.267 0.533 0.538 0.929 0.714 CB 1.555 14 residues pruned to eliminate duplicates Z: 39 42.027 2.242 0.724 0.682 0.947 0.789 CB 1.576 39 residues pruned to eliminate duplicates Z: 21 34.392 2.297 0.422 0.877 1.000 0.800 CB 1.711 21 residues pruned to eliminate duplicates Z: 9 20.849 2.055 0.513 0.898 1.000 0.500 CA 1.696 9 residues pruned to eliminate duplicates Z: 46 41.243 2.219 0.632 0.618 0.978 0.711 CB 1.553 46 residues pruned to eliminate duplicates Z: 12 26.091 2.325 0.557 0.876 1.000 0.636 CB 1.580 12 residues pruned to eliminate duplicates Z: 38 41.223 2.293 0.644 0.728 0.892 0.649 CB 1.641 38 residues pruned to eliminate duplicates Z: 14 23.258 1.988 0.875 0.781 0.923 0.923 CB 1.463 14 residues pruned to eliminate duplicates Z: 13 26.719 2.064 0.764 0.922 1.000 0.833 CB 1.490 13 residues pruned to eliminate duplicates Z: 37 35.568 2.023 0.740 0.769 0.944 0.750 CB 1.405 37 residues pruned to eliminate duplicates Z: 22 32.791 2.227 0.505 0.873 0.905 0.714 CB 1.719 22 residues pruned to eliminate duplicates Z: 22 34.152 2.262 0.456 0.863 1.000 0.762 CB 1.659 22 residues pruned to eliminate duplicates Z: 13 14.196 2.230 0.648 0.464 0.833 0.583 CA 1.388 14 residues pruned to eliminate duplicates Z: 47 41.587 2.214 0.703 0.580 0.957 0.717 CB 1.574 47 residues pruned to eliminate duplicates Z: 22 38.024 2.280 0.546 0.881 1.000 0.857 CB 1.704 22 residues pruned to eliminate duplicates Z: 21 28.680 2.232 0.299 0.888 1.000 0.950 CB 1.594 21 residues pruned to eliminate duplicates Z: 16 24.534 2.173 0.356 0.919 1.000 0.933 CB 1.515 16 residues pruned to eliminate duplicates Z: 16 14.276 2.185 0.541 0.482 0.800 0.667 CB 1.393 16 residues pruned to eliminate duplicates Z: 14 26.328 2.038 0.851 0.924 1.000 0.846 CB 1.359 14 residues pruned to eliminate duplicates Z: 38 53.005 2.340 0.731 0.753 1.000 0.784 CB 1.717 38 residues pruned to eliminate duplicates Z: 24 32.992 2.159 0.669 0.909 0.957 0.913 CB 1.417 24 residues pruned to eliminate duplicates Z: 24 47.226 2.331 0.817 0.897 1.000 0.565 CB 1.663 24 residues pruned to eliminate duplicates Z: 11 14.594 2.031 0.656 0.478 0.900 0.600 CB 1.559 11 residues pruned to eliminate duplicates Z: 30 38.168 2.236 0.755 0.665 0.966 0.828 CA 1.605 30 residues pruned to eliminate duplicates Z: 23 31.116 2.157 0.350 0.898 1.000 0.864 CB 1.629 23 residues pruned to eliminate duplicates Z: 15 32.288 2.315 0.533 0.945 1.000 0.929 CB 1.682 15 residues pruned to eliminate duplicates Z: 22 36.625 2.195 0.781 0.876 0.905 0.667 CB 1.642 22 residues pruned to eliminate duplicates Z: 16 24.313 2.213 0.292 0.936 1.000 0.933 CB 1.529 16 residues pruned to eliminate duplicates Z: 24 29.714 2.139 0.355 0.882 1.000 0.739 CB 1.547 24 residues pruned to eliminate duplicates Z: 10 17.597 1.752 0.963 0.843 1.000 0.778 CB 1.269 10 residues pruned to eliminate duplicates Z: 50 42.962 2.173 0.741 0.650 0.898 0.776 CB 1.572 50 residues pruned to eliminate duplicates Z: 22 37.007 2.274 0.511 0.878 1.000 0.857 CB 1.706 22 residues pruned to eliminate duplicates Z: 22 33.085 2.229 0.446 0.907 0.952 0.810 CB 1.672 22 residues pruned to eliminate duplicates Z: 21 35.679 2.274 0.505 0.894 1.000 0.900 CB 1.672 21 residues pruned to eliminate duplicates Z: 21 34.865 2.284 0.568 0.896 0.900 0.850 CB 1.732 21 residues pruned to eliminate duplicates Z: 12 34.142 2.184 0.863 0.926 1.000 0.818 CB 1.774 12 residues pruned to eliminate duplicates Z: 36 32.694 2.041 0.566 0.775 0.943 0.743 CB 1.438 36 residues pruned to eliminate duplicates Z: 58 45.403 2.238 0.629 0.567 0.947 0.684 CB 1.632 58 residues pruned to eliminate duplicates Z: 35 31.217 2.090 0.648 0.632 0.941 0.500 CB 1.459 35 residues pruned to eliminate duplicates Z: 12 16.733 2.084 0.520 0.731 0.909 0.909 CB 1.423 12 residues pruned to eliminate duplicates Z: 16 23.639 2.219 0.261 0.937 1.000 0.867 CA 1.519 16 residues pruned to eliminate duplicates Z: 21 40.658 2.266 0.739 0.902 1.000 0.850 CB 1.645 21 residues pruned to eliminate duplicates Z: 14 27.536 2.037 0.922 0.904 1.000 0.846 CB 1.389 14 residues pruned to eliminate duplicates Z: 30 30.739 1.996 0.671 0.724 1.000 0.897 CB 1.398 29 residues pruned to eliminate duplicates Z: 32 39.467 2.213 0.649 0.662 1.000 0.774 CA 1.671 32 residues pruned to eliminate duplicates Z: 42 43.432 2.090 0.981 0.659 0.951 0.707 CB 1.486 42 residues pruned to eliminate duplicates Z: 8 12.702 1.970 0.569 0.719 0.857 0.429 CA 1.487 8 residues pruned to eliminate duplicates Z: 59 41.820 2.193 0.647 0.549 0.948 0.621 CB 1.529 59 residues pruned to eliminate duplicates Z: 23 33.896 2.146 0.531 0.866 1.000 0.864 CB 1.610 23 residues pruned to eliminate duplicates Z: 13 24.000 2.019 0.650 0.922 1.000 1.000 CB 1.463 13 residues pruned to eliminate duplicates Z: 59 47.011 2.259 0.704 0.588 0.931 0.690 CB 1.583 58 residues pruned to eliminate duplicates Z: 11 14.343 2.082 0.034 0.894 1.000 0.900 CB 1.512 11 residues pruned to eliminate duplicates Z: 23 46.319 2.166 1.015 0.908 0.955 0.864 CB 1.683 23 residues pruned to eliminate duplicates Z: 6 2.721 1.493 0.450 0.387 0.600 0.600 CB 1.056 Z: 22 29.727 1.994 0.735 0.917 0.952 0.524 CB 1.389 22 residues pruned to eliminate duplicates Z: 22 42.367 2.241 0.872 0.883 1.000 0.571 CB 1.593 22 residues pruned to eliminate duplicates Z: 21 34.855 2.287 0.402 0.894 1.000 0.900 CB 1.744 21 residues pruned to eliminate duplicates Z: 13 21.928 2.025 0.746 0.873 1.000 0.917 CB 1.304 13 residues pruned to eliminate duplicates Z: 23 35.256 2.175 0.562 0.903 1.000 0.773 CB 1.577 23 residues pruned to eliminate duplicates Z: 24 29.484 2.104 0.377 0.926 1.000 0.913 CB 1.488 24 residues pruned to eliminate duplicates Z: 14 26.534 1.910 1.153 0.857 1.000 0.538 CB 1.319 14 residues pruned to eliminate duplicates Z: 85 62.938 2.306 0.674 0.658 0.964 0.702 CB 1.593 85 residues pruned to eliminate duplicates Z: 45 41.714 2.179 0.807 0.602 0.955 0.659 CB 1.518 45 residues pruned to eliminate duplicates Z: 51 39.293 2.140 0.703 0.550 0.920 0.640 CB 1.578 51 residues pruned to eliminate duplicates Z: 14 31.271 2.014 1.275 0.900 1.000 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 57 44.091 2.128 0.778 0.576 0.946 0.643 CB 1.529 57 residues pruned to eliminate duplicates Z: 22 24.149 2.173 0.907 0.458 0.905 0.524 CB 1.467 22 residues pruned to eliminate duplicates Z: 36 35.977 2.038 0.585 0.767 1.000 0.771 CB 1.486 36 residues pruned to eliminate duplicates Z: 83 60.484 2.229 0.758 0.657 0.939 0.732 CB 1.569 58 residues pruned to eliminate duplicates Z: 9 9.443 1.778 0.159 0.841 0.875 0.500 CB 1.380 9 residues pruned to eliminate duplicates Z: 22 31.218 2.200 0.526 0.903 0.952 0.762 CB 1.518 22 residues pruned to eliminate duplicates Z: 11 22.173 2.123 0.799 0.926 1.000 1.000 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 18.226 1.779 0.756 0.859 1.000 0.778 CA 1.431 10 residues pruned to eliminate duplicates Z: 46 41.062 2.209 0.677 0.596 0.956 0.711 CB 1.578 46 residues pruned to eliminate duplicates Z: 9 6.966 1.755 0.325 0.359 0.875 0.500 CA 1.410 Z: 11 15.074 2.058 1.010 0.581 0.900 0.800 CB 1.185 11 residues pruned to eliminate duplicates Z: 9 18.827 1.895 0.811 0.890 1.000 0.875 CB 1.396 9 residues pruned to eliminate duplicates Z: 13 24.302 1.971 0.813 0.808 1.000 0.833 CB 1.501 14 residues pruned to eliminate duplicates Z: 35 43.522 2.306 0.806 0.771 0.882 0.735 CB 1.598 26 residues pruned to eliminate duplicates Z: 23 24.651 2.100 0.299 0.868 0.909 0.773 CB 1.549 23 residues pruned to eliminate duplicates Z: 66 50.090 2.216 0.775 0.608 0.938 0.554 CB 1.519 75 residues pruned to eliminate duplicates Z: 14 25.132 2.031 0.820 0.898 1.000 0.923 CB 1.350 14 residues pruned to eliminate duplicates Z: 10 6.209 1.545 1.066 0.313 0.667 0.444 CB 1.197 10 residues pruned to eliminate duplicates Z: 39 44.192 2.272 0.620 0.737 0.947 0.658 CB 1.663 40 residues pruned to eliminate duplicates Z: 12 26.685 2.107 0.799 0.781 1.000 0.636 CB 1.657 12 residues pruned to eliminate duplicates Z: 19 24.355 1.894 0.946 0.893 0.889 0.222 CB 1.258 19 residues pruned to eliminate duplicates Z: 14 26.710 2.062 0.765 0.941 1.000 1.000 CB 1.413 14 residues pruned to eliminate duplicates Z: 23 32.893 2.180 0.473 0.858 0.955 0.682 CB 1.685 23 residues pruned to eliminate duplicates Z: 38 50.111 2.308 0.809 0.758 0.919 0.676 CB 1.708 38 residues pruned to eliminate duplicates Z: 9 6.576 1.922 0.294 0.409 0.875 0.625 CA 1.175 9 residues pruned to eliminate duplicates Z: 49 46.269 2.231 0.778 0.628 0.979 0.771 CB 1.524 49 residues pruned to eliminate duplicates Z: 12 17.876 2.200 0.448 0.763 0.818 0.545 CB 1.637 12 residues pruned to eliminate duplicates Z: 22 26.611 2.155 1.038 0.486 0.952 0.619 CB 1.407 22 residues pruned to eliminate duplicates Z: 9 10.835 1.765 0.455 0.870 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 14 24.811 1.975 1.011 0.896 0.923 0.462 CB 1.344 14 residues pruned to eliminate duplicates Z: 23 29.814 2.090 0.597 0.872 0.909 0.636 CB 1.527 23 residues pruned to eliminate duplicates Z: 12 22.389 2.112 0.386 0.852 1.000 0.818 CA 1.706 12 residues pruned to eliminate duplicates Z: 86 64.494 2.281 0.741 0.670 0.953 0.741 CB 1.580 86 residues pruned to eliminate duplicates Z: 24 52.474 2.331 0.833 0.921 1.000 0.826 CB 1.803 24 residues pruned to eliminate duplicates Z: 21 22.607 1.857 0.760 0.878 0.950 0.650 CB 1.181 21 residues pruned to eliminate duplicates Z: 31 38.312 2.218 0.720 0.682 0.967 0.867 CA 1.604 31 residues pruned to eliminate duplicates Z: 19 13.697 1.911 0.443 0.469 0.833 0.611 CB 1.451 19 residues pruned to eliminate duplicates Z: 52 41.318 2.176 0.601 0.652 0.902 0.843 CB 1.598 52 residues pruned to eliminate duplicates Z: 10 15.492 1.781 0.648 0.874 0.889 0.556 CB 1.441 10 residues pruned to eliminate duplicates Z: 7 10.907 1.892 0.467 0.567 1.000 0.500 CA 1.504 7 residues pruned to eliminate duplicates Z: 51 41.579 2.237 0.612 0.594 0.940 0.720 CB 1.585 51 residues pruned to eliminate duplicates Z: 12 18.041 2.166 0.326 0.934 1.000 1.000 CA 1.320 12 residues pruned to eliminate duplicates Z: 36 36.279 2.032 0.745 0.789 0.943 0.743 CB 1.423 36 residues pruned to eliminate duplicates Z: 9 15.984 2.026 0.215 0.893 1.000 0.875 CB 1.648 9 residues pruned to eliminate duplicates Z: 12 19.816 2.066 0.550 0.934 1.000 0.909 CB 1.301 12 residues pruned to eliminate duplicates Z: 60 40.756 2.152 0.701 0.580 0.949 0.593 CB 1.413 60 residues pruned to eliminate duplicates Z: 9 9.932 1.858 0.872 0.393 0.875 0.500 CA 1.292 9 residues pruned to eliminate duplicates Z: 26 32.837 2.186 0.434 0.774 1.000 0.880 CB 1.643 26 residues pruned to eliminate duplicates Z: 11 15.532 2.191 0.020 0.898 1.000 0.900 CB 1.571 11 residues pruned to eliminate duplicates Z: 22 21.689 2.068 0.898 0.435 0.952 0.667 CB 1.353 22 residues pruned to eliminate duplicates Z: 24 27.374 2.184 0.831 0.522 1.000 0.783 CB 1.397 24 residues pruned to eliminate duplicates Z: 21 35.622 2.237 0.642 0.914 0.950 0.700 CB 1.615 21 residues pruned to eliminate duplicates Z: 18 19.760 2.055 0.706 0.541 0.941 0.765 CA 1.395 18 residues pruned to eliminate duplicates Z: 57 43.238 2.185 0.697 0.631 0.929 0.661 CB 1.484 57 residues pruned to eliminate duplicates Z: 17 13.570 2.109 0.484 0.440 0.875 0.562 CB 1.319 17 residues pruned to eliminate duplicates Z: 13 19.897 1.822 1.066 0.732 0.917 0.667 CA 1.351 13 residues pruned to eliminate duplicates Z: 22 21.918 2.079 0.971 0.582 0.857 0.667 CB 1.259 22 residues pruned to eliminate duplicates Z: 97 66.760 2.259 0.711 0.654 0.948 0.688 CB 1.612 181 residues pruned to eliminate duplicates Z: 27 25.256 2.225 0.969 0.416 0.923 0.654 CB 1.338 27 residues pruned to eliminate duplicates Z: 38 45.823 2.307 0.823 0.751 0.865 0.676 CB 1.655 38 residues pruned to eliminate duplicates Z: 23 48.151 2.189 1.044 0.936 0.955 0.955 CB 1.674 23 residues pruned to eliminate duplicates Z: 14 12.114 2.171 0.427 0.442 0.923 0.615 CB 1.248 6 1.060 1.108 0.169 0.300 0.800 0.600 CB 0.572 ? Z: 10 13.119 2.045 0.064 0.812 1.000 0.333 CA 1.531 Z: 10 11.300 1.633 0.727 0.847 1.000 0.667 CB 0.992 Z: 13 10.029 1.700 1.119 0.473 0.917 0.583 CB 0.901 Z: 50 40.403 2.191 0.639 0.566 0.980 0.592 CB 1.539 30 residues pruned to eliminate duplicates Z: 15 15.119 2.026 0.555 0.500 0.929 0.714 CB 1.381 15 residues pruned to eliminate duplicates Z: 12 17.525 2.000 0.775 0.714 1.000 0.909 CA 1.226 11 residues pruned to eliminate duplicates Z: 71 57.023 2.227 0.818 0.623 0.943 0.700 CB 1.589 71 residues pruned to eliminate duplicates Z: 23 31.809 2.234 0.460 0.829 0.955 0.818 CB 1.639 21 residues pruned to eliminate duplicates Z: 58 46.530 2.246 0.643 0.650 0.965 0.702 CB 1.505 58 residues pruned to eliminate duplicates Z: 15 18.460 2.253 0.600 0.512 0.929 0.714 CB 1.456 16 residues pruned to eliminate duplicates Z: 46 45.666 2.226 0.702 0.628 0.978 0.711 CB 1.629 46 residues pruned to eliminate duplicates Z: 11 21.287 2.190 0.767 0.741 0.900 0.900 CB 1.558 11 residues pruned to eliminate duplicates Z: 9 14.924 1.880 0.295 0.891 1.000 0.750 CA 1.558 9 residues pruned to eliminate duplicates Z: 23 35.731 2.333 0.753 0.638 0.955 0.682 CB 1.714 23 residues pruned to eliminate duplicates Z: 92 67.286 2.227 0.806 0.651 0.967 0.714 CB 1.576 92 residues pruned to eliminate duplicates Z: 15 9.617 1.699 0.419 0.535 0.929 0.786 CB 1.109 Z: 55 43.034 2.166 0.750 0.613 0.981 0.778 CB 1.414 55 residues pruned to eliminate duplicates Z: 7 9.863 2.011 0.970 0.502 0.667 0.667 CA 1.521 7 residues pruned to eliminate duplicates Z: 12 26.775 1.997 1.039 0.744 1.000 0.455 CA 1.594 12 residues pruned to eliminate duplicates Z: 98 63.099 2.215 0.683 0.630 0.979 0.763 CB 1.553 98 residues pruned to eliminate duplicates Z: 15 18.774 2.067 0.700 0.524 1.000 0.643 CB 1.395 30 residues pruned to eliminate duplicates Z: 9 4.701 1.506 0.921 0.379 0.750 0.500 CB 0.872 Z: 8 9.538 2.164 0.655 0.276 0.857 0.429 CA 1.514 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.348 1.525 0.913 0.387 0.800 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 36 37.646 2.059 0.662 0.758 1.000 0.714 CB 1.479 36 residues pruned to eliminate duplicates Z: 37 34.727 2.015 0.592 0.738 0.972 0.889 CB 1.500 37 residues pruned to eliminate duplicates Z: 12 21.365 2.160 0.719 0.727 1.000 0.818 CB 1.414 12 residues pruned to eliminate duplicates Z: 13 20.241 2.055 0.715 0.760 0.917 0.750 CA 1.436 13 residues pruned to eliminate duplicates Z: 44 41.737 2.209 0.687 0.676 0.930 0.837 CA 1.561 44 residues pruned to eliminate duplicates Z: 50 50.303 2.306 0.653 0.721 0.918 0.714 CB 1.681 50 residues pruned to eliminate duplicates Z: 86 57.401 2.159 0.728 0.605 0.953 0.694 CB 1.585 97 residues pruned to eliminate duplicates Z: 6 12.757 1.981 1.186 0.473 1.000 0.600 CA 1.354 6 residues pruned to eliminate duplicates Z: 40 45.485 2.252 0.705 0.714 0.949 0.692 CB 1.647 40 residues pruned to eliminate duplicates Z: 6 4.266 1.399 0.979 0.361 0.800 0.600 CA 1.001 Z: 7 5.909 1.624 0.450 0.478 1.000 0.667 CA 1.048 6 residues pruned to eliminate duplicates Z: 6 3.754 1.585 0.420 0.368 1.000 0.800 CA 0.859 13 residues pruned to eliminate duplicates Z: 40 43.596 2.256 0.783 0.685 0.897 0.744 CB 1.633 39 residues pruned to eliminate duplicates Z: 6 4.854 1.744 0.457 0.262 1.000 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 38 40.911 2.265 0.642 0.659 0.946 0.838 CA 1.650 38 residues pruned to eliminate duplicates Z: 39 45.278 2.287 0.741 0.723 0.895 0.684 CB 1.685 39 residues pruned to eliminate duplicates Z: 32 37.425 2.234 0.780 0.649 0.935 0.774 CA 1.573 32 residues pruned to eliminate duplicates Z: 41 45.426 2.269 0.756 0.710 0.925 0.725 CB 1.611 41 residues pruned to eliminate duplicates Z: 43 44.147 2.185 0.747 0.681 0.929 0.690 CB 1.628 43 residues pruned to eliminate duplicates Z: 12 25.368 2.299 0.368 0.890 1.000 0.727 CA 1.750 12 residues pruned to eliminate duplicates Z: 40 41.426 2.178 0.634 0.669 0.974 0.795 CB 1.636 40 residues pruned to eliminate duplicates Z: 86 66.465 2.291 0.808 0.663 0.953 0.694 CB 1.571 86 residues pruned to eliminate duplicates Z: 31 46.526 2.333 0.728 0.735 0.967 0.633 CB 1.765 32 residues pruned to eliminate duplicates Z: 16 30.611 2.227 0.624 0.936 1.000 0.800 CB 1.522 16 residues pruned to eliminate duplicates Z: 40 43.728 2.252 0.717 0.708 0.923 0.744 CB 1.624 40 residues pruned to eliminate duplicates Z: 38 52.317 2.310 0.721 0.764 1.000 0.730 CB 1.712 38 residues pruned to eliminate duplicates Z: 39 47.516 2.266 0.743 0.678 0.974 0.763 CB 1.701 39 residues pruned to eliminate duplicates Z: 31 38.051 2.205 0.915 0.669 0.933 0.800 CA 1.507 31 residues pruned to eliminate duplicates Z: 51 55.630 2.247 0.837 0.718 0.960 0.780 CB 1.629 50 residues pruned to eliminate duplicates Z: 25 41.598 2.258 0.762 0.883 0.958 0.583 CB 1.610 25 residues pruned to eliminate duplicates Z: 44 44.239 2.179 0.779 0.646 0.930 0.581 CB 1.633 44 residues pruned to eliminate duplicates Z: 15 18.664 2.224 0.731 0.602 0.786 0.143 CB 1.497 15 residues pruned to eliminate duplicates Z: 12 23.733 2.257 0.554 0.744 1.000 0.455 CB 1.640 12 residues pruned to eliminate duplicates Z: 11 19.364 2.192 0.810 0.696 0.900 0.500 CB 1.435 12 residues pruned to eliminate duplicates Z: 11 25.102 2.144 0.872 0.830 0.900 0.400 CA 1.652 10 residues pruned to eliminate duplicates Z: 25 46.079 2.287 0.843 0.912 0.958 0.583 CB 1.650 25 residues pruned to eliminate duplicates Z: 54 49.608 2.248 0.747 0.660 0.943 0.679 CB 1.585 54 residues pruned to eliminate duplicates Z: 11 18.852 2.178 0.752 0.698 0.900 0.500 CB 1.449 11 residues pruned to eliminate duplicates Z: 68 53.916 2.275 0.812 0.598 0.970 0.612 CB 1.500 12 residues pruned to eliminate duplicates Z: 25 37.684 2.274 1.042 0.796 0.875 0.500 CB 1.461 25 residues pruned to eliminate duplicates Z: 60 51.090 2.261 0.770 0.619 0.966 0.661 CB 1.537 60 residues pruned to eliminate duplicates Z: 51 47.605 2.238 0.799 0.631 0.980 0.740 CB 1.509 51 residues pruned to eliminate duplicates Z: 52 42.112 2.197 0.713 0.613 0.961 0.627 CB 1.465 52 residues pruned to eliminate duplicates Z: 86 68.883 2.298 0.774 0.668 0.976 0.694 CB 1.607 86 residues pruned to eliminate duplicates Z: 83 64.064 2.269 0.798 0.651 0.939 0.732 CB 1.605 83 residues pruned to eliminate duplicates Z: 93 61.317 2.237 0.727 0.628 0.967 0.783 CB 1.516 93 residues pruned to eliminate duplicates Z: 50 47.446 2.236 0.768 0.615 1.000 0.714 CB 1.538 50 residues pruned to eliminate duplicates Z: 51 47.718 2.231 0.808 0.607 0.980 0.680 CB 1.543 51 residues pruned to eliminate duplicates Z: 51 41.344 2.219 0.675 0.593 0.980 0.560 CB 1.468 51 residues pruned to eliminate duplicates Z: 83 60.387 2.221 0.847 0.595 0.963 0.707 CB 1.541 83 residues pruned to eliminate duplicates Z: 50 41.826 2.238 0.597 0.603 0.980 0.714 CB 1.548 50 residues pruned to eliminate duplicates Z: 87 67.092 2.283 0.721 0.676 0.988 0.756 CB 1.585 87 residues pruned to eliminate duplicates Z: 100 64.083 2.199 0.761 0.640 0.949 0.646 CB 1.537 100 residues pruned to eliminate duplicates Z: 53 47.051 2.187 0.865 0.607 0.981 0.692 CB 1.473 53 residues pruned to eliminate duplicates Z: 61 45.770 2.184 0.724 0.584 0.950 0.650 CB 1.524 61 residues pruned to eliminate duplicates Z: 50 42.870 2.233 0.712 0.610 0.980 0.673 CB 1.473 50 residues pruned to eliminate duplicates Z: 70 43.403 2.211 0.719 0.568 0.913 0.623 CB 1.409 70 residues pruned to eliminate duplicates Z: 57 48.411 2.266 0.769 0.590 0.982 0.661 CB 1.508 57 residues pruned to eliminate duplicates Z: 49 49.489 2.273 0.815 0.614 1.000 0.708 CB 1.554 49 residues pruned to eliminate duplicates Z: 96 69.985 2.267 0.821 0.644 0.968 0.737 CB 1.571 96 residues pruned to eliminate duplicates Z: 84 66.948 2.260 0.767 0.658 0.988 0.723 CB 1.608 84 residues pruned to eliminate duplicates Z: 64 47.860 2.195 0.804 0.572 0.937 0.587 CB 1.518 64 residues pruned to eliminate duplicates Z: 15 32.003 2.243 0.898 0.807 1.000 0.643 CB 1.537 15 residues pruned to eliminate duplicates Z: 36 40.745 2.230 0.725 0.672 0.943 0.657 CB 1.620 36 residues pruned to eliminate duplicates Z: 57 51.171 2.269 0.884 0.647 0.929 0.696 CB 1.501 57 residues pruned to eliminate duplicates Z: 60 45.532 2.191 0.848 0.572 0.949 0.627 CB 1.439 60 residues pruned to eliminate duplicates Z: 63 47.068 2.218 0.863 0.587 0.903 0.597 CB 1.473 63 residues pruned to eliminate duplicates Z: 59 49.931 2.260 0.821 0.631 0.966 0.690 CB 1.460 59 residues pruned to eliminate duplicates Z: 87 64.476 2.211 0.811 0.650 0.977 0.709 CB 1.546 87 residues pruned to eliminate duplicates Z: 59 51.410 2.271 0.692 0.644 0.983 0.672 CB 1.563 59 residues pruned to eliminate duplicates Z: 49 47.336 2.267 0.709 0.628 1.000 0.729 CB 1.563 49 residues pruned to eliminate duplicates Z: 58 43.182 2.222 0.683 0.537 0.965 0.667 CB 1.528 58 residues pruned to eliminate duplicates Z: 48 45.415 2.290 0.712 0.620 0.979 0.723 CB 1.541 48 residues pruned to eliminate duplicates Z: 50 41.796 2.251 0.735 0.613 0.939 0.673 CB 1.463 50 residues pruned to eliminate duplicates Z: 79 60.202 2.292 0.699 0.649 0.949 0.731 CB 1.606 79 residues pruned to eliminate duplicates Z: 59 46.126 2.192 0.766 0.616 0.931 0.741 CB 1.506 59 residues pruned to eliminate duplicates Z: 14 18.009 2.059 0.400 0.662 0.923 0.615 CB 1.616 14 residues pruned to eliminate duplicates Z: 87 63.552 2.276 0.738 0.644 0.965 0.698 CB 1.569 87 residues pruned to eliminate duplicates Z: 81 55.279 2.228 0.677 0.595 0.950 0.688 CB 1.590 81 residues pruned to eliminate duplicates Z: 95 66.136 2.253 0.740 0.635 0.947 0.723 CB 1.619 95 residues pruned to eliminate duplicates Z: 104 63.394 2.214 0.742 0.645 0.913 0.748 CB 1.550 104 residues pruned to eliminate duplicates Z: 56 41.486 2.155 0.778 0.554 0.945 0.709 CB 1.465 56 residues pruned to eliminate duplicates Z: 15 17.687 2.036 0.723 0.478 0.929 0.643 CB 1.483 14 residues pruned to eliminate duplicates Z: 6 4.760 1.550 0.591 0.256 1.000 0.600 N 1.142 6 residues pruned to eliminate duplicates Z: 10 16.052 1.992 0.820 0.424 1.000 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 94 59.967 2.225 0.765 0.615 0.925 0.710 CB 1.536 94 residues pruned to eliminate duplicates Z: 52 42.810 2.250 0.599 0.555 0.941 0.706 CB 1.679 66 residues pruned to eliminate duplicates Z: 53 45.912 2.237 0.656 0.592 0.962 0.615 CB 1.636 45 residues pruned to eliminate duplicates Z: 6 4.735 1.677 0.794 0.373 1.000 0.200 CA 0.806 6 residues pruned to eliminate duplicates Z: 47 42.334 2.211 0.613 0.598 1.000 0.761 CB 1.594 47 residues pruned to eliminate duplicates Z: 47 45.151 2.212 0.700 0.600 0.978 0.674 CB 1.645 47 residues pruned to eliminate duplicates Z: 15 12.533 2.095 0.720 0.316 0.857 0.500 CB 1.329 15 residues pruned to eliminate duplicates Z: 68 49.048 2.159 0.644 0.638 0.955 0.672 CB 1.554 66 residues pruned to eliminate duplicates Z: 6 5.219 1.632 0.504 0.321 1.000 0.200 C 1.158 6 residues pruned to eliminate duplicates Z: 82 57.161 2.140 0.695 0.682 0.975 0.654 CB 1.519 76 residues pruned to eliminate duplicates Z: 8 4.966 1.635 0.714 0.324 0.714 0.286 CB 1.138 8 residues pruned to eliminate duplicates Z: 54 44.642 2.155 0.649 0.628 0.962 0.717 CB 1.591 54 residues pruned to eliminate duplicates Z: 45 46.841 2.215 0.710 0.683 0.977 0.727 CB 1.612 45 residues pruned to eliminate duplicates Z: 48 44.297 2.206 0.706 0.635 0.979 0.702 CB 1.544 48 residues pruned to eliminate duplicates Z: 48 40.260 2.205 0.675 0.578 0.936 0.660 CB 1.576 48 residues pruned to eliminate duplicates Z: 52 42.422 2.154 0.713 0.535 0.961 0.549 CB 1.619 52 residues pruned to eliminate duplicates Z: 45 49.043 2.261 0.758 0.640 1.000 0.750 CB 1.632 45 residues pruned to eliminate duplicates Z: 48 41.034 2.210 0.813 0.583 0.894 0.638 CB 1.544 48 residues pruned to eliminate duplicates Z: 49 45.168 2.230 0.750 0.606 0.958 0.750 CB 1.576 49 residues pruned to eliminate duplicates Z: 38 34.064 2.126 0.707 0.616 0.892 0.595 CB 1.551 38 residues pruned to eliminate duplicates Z: 34 34.561 2.246 0.498 0.723 0.970 0.758 CB 1.507 34 residues pruned to eliminate duplicates Z: 48 44.080 2.227 0.715 0.611 0.957 0.723 CB 1.583 48 residues pruned to eliminate duplicates Z: 31 42.260 2.281 0.587 0.746 1.000 0.933 CB 1.711 31 residues pruned to eliminate duplicates Z: 47 46.391 2.233 0.737 0.620 0.978 0.783 CB 1.609 47 residues pruned to eliminate duplicates Z: 49 41.082 2.147 0.805 0.575 0.938 0.708 CB 1.517 49 residues pruned to eliminate duplicates Z: 33 41.363 2.237 0.636 0.717 0.969 0.781 CB 1.694 33 residues pruned to eliminate duplicates Z: 45 47.682 2.247 0.731 0.656 0.955 0.773 CB 1.675 45 residues pruned to eliminate duplicates Z: 51 38.801 2.098 0.657 0.600 0.960 0.720 CB 1.494 51 residues pruned to eliminate duplicates Z: 51 41.529 2.157 0.756 0.552 0.940 0.640 CB 1.568 51 residues pruned to eliminate duplicates Z: 48 37.595 2.199 0.590 0.580 0.915 0.702 CB 1.587 48 residues pruned to eliminate duplicates Z: 31 45.001 2.289 0.669 0.737 1.000 0.767 CB 1.740 31 residues pruned to eliminate duplicates Z: 46 46.659 2.204 0.833 0.621 0.978 0.733 CB 1.571 46 residues pruned to eliminate duplicates Z: 47 43.768 2.229 0.693 0.601 0.957 0.652 CB 1.624 47 residues pruned to eliminate duplicates Z: 59 40.148 2.165 0.612 0.587 0.897 0.741 CB 1.550 58 residues pruned to eliminate duplicates Z: 21 36.890 2.320 0.465 0.877 1.000 0.800 CB 1.761 21 residues pruned to eliminate duplicates Z: 48 40.526 2.191 0.678 0.584 0.957 0.745 CB 1.550 48 residues pruned to eliminate duplicates Z: 47 47.860 2.264 0.772 0.629 0.935 0.696 CB 1.667 47 residues pruned to eliminate duplicates Z: 37 37.592 2.225 0.663 0.654 0.944 0.778 CB 1.554 37 residues pruned to eliminate duplicates Z: 32 38.198 2.249 0.504 0.716 0.968 0.742 CB 1.724 32 residues pruned to eliminate duplicates Z: 35 36.988 2.252 0.551 0.689 0.971 0.676 CB 1.573 35 residues pruned to eliminate duplicates Z: 67 50.241 2.134 0.723 0.649 0.939 0.667 CB 1.558 67 residues pruned to eliminate duplicates Z: 60 44.351 2.226 0.713 0.531 0.983 0.610 CB 1.494 60 residues pruned to eliminate duplicates Z: 15 9.563 2.336 0.058 0.300 0.857 0.286 CB 1.508 Z: 6 3.046 1.445 0.257 0.289 0.800 0.600 CA 1.188 6 residues pruned to eliminate duplicates Z: 15 20.474 2.293 0.763 0.495 0.857 0.714 CB 1.586 15 residues pruned to eliminate duplicates Z: 6 9.453 1.884 0.610 0.480 1.000 1.000 C 1.423 6 residues pruned to eliminate duplicates Z: 17 15.172 2.085 0.578 0.446 0.875 0.750 CB 1.392 17 residues pruned to eliminate duplicates Z: 7 8.789 1.826 0.771 0.449 1.000 0.833 CA 1.170 7 residues pruned to eliminate duplicates Z: 14 16.176 2.163 0.780 0.516 0.846 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 71 47.693 2.210 0.750 0.545 0.943 0.629 CB 1.495 86 residues pruned to eliminate duplicates Z: 62 49.316 2.231 0.786 0.605 0.967 0.656 CB 1.483 62 residues pruned to eliminate duplicates Z: 54 42.010 2.232 0.642 0.581 0.962 0.547 CB 1.514 54 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 10 B: 71 C: 88 CC for partial structure against native data = 34.97 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.410, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1233 peaks > 0.5 sigma used to seed fragment search Space for about 233 unique residues taking solvent into account 258 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 32.246 2.301 0.736 0.948 1.000 1.000 CB 1.546 B: 15 36.297 2.271 0.978 0.930 1.000 0.786 CB 1.510 14 residues pruned to eliminate duplicates C: 17 32.806 2.168 0.851 0.937 1.000 0.750 CB 1.423 D: 11 30.940 2.128 1.071 0.862 1.000 0.900 CB 1.629 11 residues pruned to eliminate duplicates E: 23 32.841 2.178 0.475 0.881 1.000 0.636 CB 1.578 F: 22 36.512 2.203 0.620 0.847 1.000 0.619 CB 1.657 23 residues pruned to eliminate duplicates G: 15 35.768 2.252 0.924 0.941 1.000 0.857 CB 1.531 17 residues pruned to eliminate duplicates H: 14 39.101 2.332 1.005 0.923 1.000 0.846 CB 1.630 14 residues pruned to eliminate duplicates I: 22 31.408 2.196 0.414 0.888 1.000 0.857 CB 1.591 J: 14 39.048 2.312 0.935 0.925 1.000 0.923 CB 1.699 14 residues pruned to eliminate duplicates K: 24 35.117 2.095 0.746 0.779 0.957 0.609 CB 1.637 22 residues pruned to eliminate duplicates L: 24 42.228 2.128 1.164 0.925 0.957 0.739 CB 1.403 15 residues pruned to eliminate duplicates M: 22 32.174 2.173 0.583 0.896 0.952 0.810 CB 1.535 22 residues pruned to eliminate duplicates N: 14 38.669 2.291 0.970 0.928 1.000 1.000 CB 1.664 14 residues pruned to eliminate duplicates O: 14 25.060 1.967 0.746 0.795 0.923 0.692 CB 1.693 13 residues pruned to eliminate duplicates P: 14 33.143 2.091 0.917 0.907 1.000 0.846 CA 1.631 15 residues pruned to eliminate duplicates Q: 58 45.167 2.239 0.767 0.590 0.912 0.684 CB 1.521 36 residues pruned to eliminate duplicates R: 14 32.919 2.290 0.704 0.933 1.000 1.000 CB 1.632 14 residues pruned to eliminate duplicates S: 24 39.818 2.127 0.997 0.918 0.957 0.739 CB 1.441 24 residues pruned to eliminate duplicates T: 16 35.995 2.247 0.765 0.870 1.000 0.600 CB 1.711 16 residues pruned to eliminate duplicates U: 15 34.313 2.225 0.929 0.945 1.000 0.929 CB 1.478 15 residues pruned to eliminate duplicates V: 23 31.701 2.106 0.548 0.864 0.955 0.773 CB 1.594 23 residues pruned to eliminate duplicates W: 24 41.017 2.131 1.068 0.924 0.957 0.783 CB 1.425 24 residues pruned to eliminate duplicates X: 14 21.589 1.994 0.623 0.699 1.000 0.615 CB 1.543 Y: 67 49.265 2.255 0.739 0.602 0.939 0.727 CB 1.493 59 residues pruned to eliminate duplicates Z: 15 38.856 2.146 1.000 0.923 1.000 0.857 CB 1.701 16 residues pruned to eliminate duplicates Z: 22 33.573 2.226 0.413 0.901 1.000 0.857 CB 1.663 22 residues pruned to eliminate duplicates Z: 21 30.452 2.265 0.412 0.880 0.900 0.850 CB 1.715 21 residues pruned to eliminate duplicates Z: 16 33.010 2.224 0.833 0.928 0.933 0.867 CB 1.569 16 residues pruned to eliminate duplicates Z: 15 11.092 2.028 0.818 0.249 0.714 0.500 CA 1.503 Z: 22 30.333 2.216 0.304 0.889 1.000 0.810 CB 1.649 22 residues pruned to eliminate duplicates Z: 22 26.281 2.196 0.156 0.868 0.952 0.714 CB 1.733 22 residues pruned to eliminate duplicates Z: 86 63.772 2.267 0.715 0.648 0.953 0.753 CB 1.625 69 residues pruned to eliminate duplicates Z: 14 23.550 2.162 0.292 0.930 1.000 0.923 CB 1.636 14 residues pruned to eliminate duplicates Z: 48 44.815 2.230 0.747 0.596 0.957 0.660 CB 1.599 40 residues pruned to eliminate duplicates Z: 9 15.127 2.051 0.199 0.875 1.000 0.750 CB 1.581 9 residues pruned to eliminate duplicates Z: 40 45.485 2.194 0.828 0.723 0.974 0.641 CB 1.524 40 residues pruned to eliminate duplicates Z: 54 38.358 2.229 0.484 0.538 0.962 0.642 CB 1.595 54 residues pruned to eliminate duplicates Z: 50 42.537 2.256 0.662 0.596 0.939 0.673 CB 1.575 50 residues pruned to eliminate duplicates Z: 23 25.845 2.156 0.293 0.850 0.909 0.636 CB 1.610 23 residues pruned to eliminate duplicates Z: 23 45.291 2.254 0.900 0.896 1.000 0.682 CB 1.615 15 residues pruned to eliminate duplicates Z: 14 28.293 2.322 0.615 0.883 0.923 0.923 CB 1.639 14 residues pruned to eliminate duplicates Z: 93 57.920 2.174 0.657 0.625 0.967 0.685 CB 1.541 96 residues pruned to eliminate duplicates Z: 52 43.879 2.274 0.600 0.596 0.941 0.706 CB 1.638 52 residues pruned to eliminate duplicates Z: 16 16.757 2.142 0.753 0.376 0.867 0.533 CB 1.518 16 residues pruned to eliminate duplicates Z: 17 27.943 2.153 0.640 0.902 0.938 0.875 CB 1.506 17 residues pruned to eliminate duplicates Z: 9 14.515 2.040 0.016 0.900 1.000 0.750 CB 1.769 9 residues pruned to eliminate duplicates Z: 22 32.784 2.212 0.639 0.871 0.857 0.714 CB 1.679 22 residues pruned to eliminate duplicates Z: 14 21.769 2.129 0.450 0.643 1.000 0.692 CB 1.711 14 residues pruned to eliminate duplicates Z: 39 40.141 2.215 0.660 0.759 0.921 0.658 CB 1.527 39 residues pruned to eliminate duplicates Z: 22 38.090 2.181 0.777 0.866 0.952 0.667 CB 1.648 22 residues pruned to eliminate duplicates Z: 17 32.381 2.265 0.506 0.869 1.000 0.875 CB 1.733 17 residues pruned to eliminate duplicates Z: 23 31.251 2.144 0.418 0.880 1.000 0.864 CB 1.588 23 residues pruned to eliminate duplicates Z: 80 62.252 2.221 0.732 0.661 0.975 0.658 CB 1.609 80 residues pruned to eliminate duplicates Z: 17 28.907 2.129 0.843 0.895 0.938 0.562 CB 1.408 17 residues pruned to eliminate duplicates Z: 20 21.505 2.107 0.518 0.507 1.000 0.737 CB 1.533 20 residues pruned to eliminate duplicates Z: 22 35.657 2.145 0.801 0.912 0.952 0.762 CB 1.498 22 residues pruned to eliminate duplicates Z: 13 25.252 2.341 0.233 0.923 1.000 1.000 CB 1.775 13 residues pruned to eliminate duplicates Z: 15 37.722 2.328 0.745 0.949 1.000 0.929 CB 1.712 15 residues pruned to eliminate duplicates Z: 11 12.017 2.061 0.485 0.425 0.900 0.600 CB 1.492 11 residues pruned to eliminate duplicates Z: 22 27.063 2.143 0.340 0.873 0.952 0.714 CB 1.573 22 residues pruned to eliminate duplicates Z: 22 31.462 2.158 0.467 0.887 0.952 0.667 CB 1.642 22 residues pruned to eliminate duplicates Z: 14 39.688 2.321 1.062 0.928 1.000 0.538 CB 1.611 14 residues pruned to eliminate duplicates Z: 12 16.896 1.860 0.384 0.856 1.000 0.909 CB 1.459 12 residues pruned to eliminate duplicates Z: 54 44.677 2.193 0.647 0.588 0.943 0.679 CB 1.655 54 residues pruned to eliminate duplicates Z: 22 37.735 2.167 0.718 0.880 0.952 0.810 CB 1.684 22 residues pruned to eliminate duplicates Z: 23 32.150 2.082 0.517 0.886 1.000 0.727 CB 1.566 23 residues pruned to eliminate duplicates Z: 12 17.010 2.088 0.471 0.720 0.909 0.909 CB 1.505 12 residues pruned to eliminate duplicates Z: 49 37.323 2.198 0.521 0.584 0.958 0.688 CB 1.551 49 residues pruned to eliminate duplicates Z: 14 9.096 2.013 0.134 0.547 0.846 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 16 25.788 2.175 0.417 0.914 1.000 0.933 CB 1.528 16 residues pruned to eliminate duplicates Z: 17 33.511 2.190 0.803 0.933 1.000 0.875 CB 1.481 17 residues pruned to eliminate duplicates Z: 22 31.312 2.165 0.438 0.889 0.952 0.857 CB 1.659 22 residues pruned to eliminate duplicates Z: 25 44.835 2.240 0.904 0.881 1.000 0.667 CB 1.553 25 residues pruned to eliminate duplicates Z: 50 48.423 2.213 0.739 0.727 0.939 0.735 CB 1.560 50 residues pruned to eliminate duplicates Z: 15 39.735 2.269 1.008 0.932 1.000 0.929 CB 1.627 15 residues pruned to eliminate duplicates Z: 10 13.773 1.946 0.309 0.896 0.889 0.778 CA 1.452 10 residues pruned to eliminate duplicates Z: 12 17.935 1.955 0.258 0.863 1.000 0.727 CB 1.613 12 residues pruned to eliminate duplicates Z: 38 46.025 2.202 0.661 0.744 1.000 0.622 CB 1.663 38 residues pruned to eliminate duplicates Z: 13 19.925 2.070 0.632 0.761 1.000 0.667 CB 1.349 12 residues pruned to eliminate duplicates Z: 10 23.203 2.320 0.892 0.851 0.889 0.556 CB 1.467 10 residues pruned to eliminate duplicates Z: 21 30.377 2.235 0.443 0.870 0.950 0.800 CB 1.619 21 residues pruned to eliminate duplicates Z: 21 37.176 2.278 0.718 0.851 0.900 0.650 CB 1.747 21 residues pruned to eliminate duplicates Z: 14 22.998 2.085 0.719 0.743 1.000 0.769 CB 1.431 14 residues pruned to eliminate duplicates Z: 22 32.943 2.195 0.424 0.847 1.000 0.762 CB 1.707 22 residues pruned to eliminate duplicates Z: 12 16.645 2.124 0.547 0.440 1.000 0.455 CB 1.624 12 residues pruned to eliminate duplicates Z: 24 31.268 2.126 0.524 0.834 0.957 0.565 CB 1.576 24 residues pruned to eliminate duplicates Z: 13 14.438 1.980 0.662 0.413 1.000 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 35 36.427 2.155 0.611 0.674 0.971 0.794 CB 1.579 35 residues pruned to eliminate duplicates Z: 59 36.317 2.139 0.532 0.542 0.948 0.672 CB 1.473 59 residues pruned to eliminate duplicates Z: 13 19.828 2.098 0.352 0.878 0.917 0.833 CA 1.598 13 residues pruned to eliminate duplicates Z: 89 61.810 2.245 0.694 0.646 0.966 0.682 CB 1.566 89 residues pruned to eliminate duplicates Z: 34 31.059 2.175 0.487 0.617 0.970 0.727 CA 1.543 34 residues pruned to eliminate duplicates Z: 22 34.299 2.183 0.683 0.889 0.952 0.810 CB 1.540 22 residues pruned to eliminate duplicates Z: 17 30.157 2.171 0.828 0.922 0.938 0.812 CB 1.425 17 residues pruned to eliminate duplicates Z: 22 37.000 2.120 0.735 0.854 1.000 0.571 CB 1.621 22 residues pruned to eliminate duplicates Z: 64 46.836 2.140 0.583 0.722 0.905 0.635 CB 1.576 64 residues pruned to eliminate duplicates Z: 15 29.618 2.332 0.412 0.939 1.000 0.857 CB 1.671 15 residues pruned to eliminate duplicates Z: 42 31.442 2.046 0.607 0.561 0.927 0.707 CB 1.519 42 residues pruned to eliminate duplicates Z: 13 13.248 2.023 0.580 0.443 0.917 0.667 CB 1.385 13 residues pruned to eliminate duplicates Z: 32 32.950 2.111 0.618 0.671 0.968 0.806 CB 1.529 32 residues pruned to eliminate duplicates Z: 11 16.007 1.934 0.297 0.886 1.000 0.700 CA 1.456 11 residues pruned to eliminate duplicates Z: 40 44.848 2.237 0.735 0.744 0.949 0.744 CB 1.569 40 residues pruned to eliminate duplicates Z: 21 30.968 2.220 0.346 0.898 1.000 1.000 CB 1.658 21 residues pruned to eliminate duplicates Z: 15 25.643 2.203 0.403 0.948 1.000 1.000 CA 1.532 15 residues pruned to eliminate duplicates Z: 23 29.320 2.180 0.486 0.852 0.864 0.727 CB 1.652 23 residues pruned to eliminate duplicates Z: 22 28.156 2.183 0.183 0.876 1.000 0.857 CB 1.728 22 residues pruned to eliminate duplicates Z: 49 38.814 2.147 0.600 0.577 0.958 0.688 CB 1.580 49 residues pruned to eliminate duplicates Z: 10 16.295 1.969 0.416 0.881 0.889 0.889 CA 1.586 10 residues pruned to eliminate duplicates Z: 89 56.168 2.134 0.720 0.597 0.943 0.625 CB 1.577 89 residues pruned to eliminate duplicates Z: 22 36.084 2.167 0.681 0.863 1.000 0.714 CB 1.586 22 residues pruned to eliminate duplicates Z: 14 25.350 2.090 0.782 0.767 1.000 0.769 CB 1.490 14 residues pruned to eliminate duplicates Z: 22 35.371 2.121 0.859 0.919 1.000 0.857 CB 1.379 22 residues pruned to eliminate duplicates Z: 31 34.327 2.172 0.541 0.709 0.967 0.800 CB 1.602 31 residues pruned to eliminate duplicates Z: 22 32.246 2.215 0.366 0.876 1.000 0.810 CB 1.691 22 residues pruned to eliminate duplicates Z: 39 40.108 2.131 0.723 0.737 0.974 0.737 CB 1.470 40 residues pruned to eliminate duplicates Z: 25 42.388 2.208 0.978 0.877 0.958 0.750 CB 1.502 25 residues pruned to eliminate duplicates Z: 16 25.190 2.233 0.343 0.929 1.000 0.933 CB 1.518 16 residues pruned to eliminate duplicates Z: 51 39.830 2.158 0.648 0.632 0.920 0.660 CB 1.521 51 residues pruned to eliminate duplicates Z: 22 31.512 2.048 0.857 0.873 0.952 0.571 CB 1.383 22 residues pruned to eliminate duplicates Z: 16 24.845 2.111 0.832 0.913 0.933 0.867 CB 1.258 16 residues pruned to eliminate duplicates Z: 89 57.178 2.240 0.641 0.597 0.943 0.705 CB 1.603 89 residues pruned to eliminate duplicates Z: 51 48.055 2.218 0.803 0.706 0.920 0.740 CB 1.532 51 residues pruned to eliminate duplicates Z: 16 34.185 2.176 1.063 0.929 1.000 0.733 CB 1.376 16 residues pruned to eliminate duplicates Z: 40 40.785 2.165 0.698 0.737 0.923 0.692 CB 1.556 39 residues pruned to eliminate duplicates Z: 12 23.297 2.161 0.610 0.827 0.909 0.909 CB 1.673 12 residues pruned to eliminate duplicates Z: 22 32.866 2.215 0.451 0.892 0.952 0.810 CB 1.683 22 residues pruned to eliminate duplicates Z: 34 28.265 2.106 0.591 0.578 0.939 0.667 CB 1.450 24 residues pruned to eliminate duplicates Z: 12 31.422 2.201 0.855 0.889 1.000 0.818 CB 1.670 12 residues pruned to eliminate duplicates Z: 13 19.136 2.015 0.693 0.770 1.000 0.917 CB 1.275 13 residues pruned to eliminate duplicates Z: 61 43.163 2.176 0.644 0.567 0.967 0.717 CB 1.510 61 residues pruned to eliminate duplicates Z: 34 34.518 2.231 0.659 0.616 0.939 0.758 CB 1.548 34 residues pruned to eliminate duplicates Z: 41 41.557 2.212 0.735 0.711 0.950 0.700 CB 1.489 41 residues pruned to eliminate duplicates Z: 23 42.162 2.214 1.084 0.882 0.909 0.591 CB 1.551 23 residues pruned to eliminate duplicates Z: 22 37.266 2.128 0.758 0.865 0.952 0.619 CB 1.673 22 residues pruned to eliminate duplicates Z: 21 36.562 2.182 0.858 0.910 0.950 0.500 CB 1.505 21 residues pruned to eliminate duplicates Z: 57 41.087 2.161 0.632 0.567 0.911 0.464 CB 1.602 57 residues pruned to eliminate duplicates Z: 14 33.519 2.291 0.864 0.928 1.000 0.538 CB 1.525 14 residues pruned to eliminate duplicates Z: 34 45.765 2.332 0.635 0.786 1.000 0.758 CB 1.624 34 residues pruned to eliminate duplicates Z: 9 5.113 1.834 0.375 0.389 0.875 0.750 CB 0.922 Z: 11 18.204 2.070 0.448 0.810 1.000 0.700 CB 1.465 12 residues pruned to eliminate duplicates Z: 6 5.335 1.631 0.212 0.627 1.000 0.600 C 1.071 Z: 38 42.961 2.183 0.651 0.736 0.973 0.703 CB 1.629 38 residues pruned to eliminate duplicates Z: 60 36.973 2.212 0.518 0.554 0.864 0.576 CB 1.573 60 residues pruned to eliminate duplicates Z: 62 52.509 2.306 0.724 0.629 0.934 0.705 CB 1.603 62 residues pruned to eliminate duplicates Z: 39 41.545 2.218 0.656 0.707 0.947 0.895 CB 1.605 39 residues pruned to eliminate duplicates Z: 14 42.375 2.372 1.006 0.941 1.000 0.615 CB 1.715 14 residues pruned to eliminate duplicates Z: 86 65.849 2.272 0.761 0.654 0.965 0.659 CB 1.603 96 residues pruned to eliminate duplicates Z: 51 35.790 2.143 0.579 0.651 0.900 0.620 CB 1.444 51 residues pruned to eliminate duplicates Z: 11 7.313 1.910 0.340 0.392 1.000 0.600 CB 1.012 11 residues pruned to eliminate duplicates Z: 22 30.341 2.162 0.518 0.889 1.000 0.714 CB 1.453 22 residues pruned to eliminate duplicates Z: 9 5.006 1.568 0.126 0.443 0.875 0.500 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 5.457 1.859 0.261 0.372 0.875 0.750 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 11.704 1.973 0.049 0.858 1.000 0.667 CB 1.700 7 residues pruned to eliminate duplicates Z: 9 3.088 1.500 -0.159 0.494 0.875 0.500 CB 0.995 Z: 22 34.406 2.209 0.562 0.869 0.905 0.714 CB 1.757 22 residues pruned to eliminate duplicates Z: 65 49.154 2.274 0.679 0.599 0.953 0.750 CB 1.535 65 residues pruned to eliminate duplicates Z: 30 31.508 2.181 0.553 0.762 0.931 0.690 CB 1.470 30 residues pruned to eliminate duplicates Z: 12 25.598 2.189 0.740 0.898 0.909 0.636 CB 1.595 12 residues pruned to eliminate duplicates Z: 65 45.517 2.237 0.664 0.593 0.922 0.703 CB 1.517 65 residues pruned to eliminate duplicates Z: 46 39.432 2.241 0.640 0.623 0.911 0.644 CB 1.563 55 residues pruned to eliminate duplicates Z: 14 23.393 2.007 0.462 0.895 1.000 0.692 CB 1.585 14 residues pruned to eliminate duplicates Z: 16 18.707 2.031 0.488 0.658 0.933 0.933 CB 1.479 16 residues pruned to eliminate duplicates Z: 12 20.224 1.892 0.804 0.909 1.000 0.455 CB 1.267 12 residues pruned to eliminate duplicates Z: 18 26.979 2.066 0.905 0.588 0.941 0.824 CA 1.624 18 residues pruned to eliminate duplicates Z: 12 12.566 1.927 0.042 0.897 1.000 0.818 CB 1.351 12 residues pruned to eliminate duplicates Z: 10 24.986 2.048 0.793 0.895 1.000 0.667 CA 1.626 10 residues pruned to eliminate duplicates Z: 13 13.145 1.961 0.783 0.517 0.917 0.750 CB 1.164 6 residues pruned to eliminate duplicates Z: 24 41.706 2.118 1.041 0.923 0.957 0.783 CB 1.477 24 residues pruned to eliminate duplicates Z: 24 25.237 2.209 0.977 0.490 0.957 0.783 CB 1.273 24 residues pruned to eliminate duplicates Z: 69 53.715 2.252 0.811 0.604 0.926 0.647 CB 1.561 70 residues pruned to eliminate duplicates Z: 49 50.525 2.307 0.693 0.646 1.000 0.688 CB 1.630 49 residues pruned to eliminate duplicates Z: 26 33.199 2.305 0.907 0.455 1.000 0.720 CB 1.581 26 residues pruned to eliminate duplicates Z: 45 34.263 2.140 0.515 0.568 0.909 0.614 CB 1.641 45 residues pruned to eliminate duplicates Z: 12 25.040 2.267 0.672 0.893 1.000 0.909 CB 1.430 12 residues pruned to eliminate duplicates Z: 6 8.808 1.472 0.620 0.807 1.000 0.800 CA 1.264 6 residues pruned to eliminate duplicates Z: 80 62.838 2.228 0.724 0.663 0.987 0.658 CB 1.603 80 residues pruned to eliminate duplicates Z: 22 26.148 2.098 0.379 0.859 1.000 0.810 CB 1.451 22 residues pruned to eliminate duplicates Z: 22 33.188 2.207 0.440 0.877 1.000 0.905 CB 1.654 22 residues pruned to eliminate duplicates Z: 70 57.478 2.192 0.756 0.650 0.957 0.667 CB 1.634 70 residues pruned to eliminate duplicates Z: 21 29.407 2.099 0.566 0.921 0.950 0.900 CB 1.482 21 residues pruned to eliminate duplicates Z: 53 46.001 2.232 0.650 0.605 0.942 0.712 CB 1.663 53 residues pruned to eliminate duplicates Z: 11 22.968 1.979 0.749 0.900 1.000 0.900 CB 1.499 11 residues pruned to eliminate duplicates Z: 81 56.444 2.184 0.682 0.636 0.950 0.663 CB 1.592 81 residues pruned to eliminate duplicates Z: 12 11.824 1.782 0.601 0.532 1.000 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 7 4.598 1.524 0.238 0.515 1.000 0.500 CA 0.980 Z: 18 7.343 1.588 0.390 0.272 0.882 0.529 CB 1.184 14 residues pruned to eliminate duplicates Z: 7 12.265 1.969 0.465 0.783 1.000 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 93 61.783 2.249 0.693 0.619 0.957 0.630 CB 1.581 93 residues pruned to eliminate duplicates Z: 10 20.614 2.062 0.801 0.808 1.000 1.000 CB 1.415 10 residues pruned to eliminate duplicates Z: 79 57.428 2.203 0.622 0.651 0.974 0.628 CB 1.622 79 residues pruned to eliminate duplicates Z: 47 43.694 2.295 0.638 0.604 0.935 0.717 CB 1.660 47 residues pruned to eliminate duplicates Z: 6 2.299 1.541 -0.347 0.506 1.000 0.400 CB 1.015 Z: 72 63.921 2.261 0.743 0.659 0.986 0.718 CB 1.685 72 residues pruned to eliminate duplicates Z: 22 25.611 2.105 0.560 0.622 1.000 0.619 CB 1.516 22 residues pruned to eliminate duplicates Z: 22 35.405 2.175 0.573 0.853 1.000 0.667 CB 1.670 22 residues pruned to eliminate duplicates Z: 32 42.097 2.223 0.647 0.753 1.000 0.806 CB 1.649 32 residues pruned to eliminate duplicates Z: 25 26.236 2.147 0.342 0.746 1.000 0.708 CB 1.491 25 residues pruned to eliminate duplicates Z: 13 9.592 1.758 0.113 0.827 0.833 0.750 CA 1.279 13 residues pruned to eliminate duplicates Z: 10 14.205 2.020 0.202 0.873 0.889 0.444 CA 1.599 10 residues pruned to eliminate duplicates Z: 31 39.740 2.256 0.748 0.664 0.967 0.800 CB 1.635 31 residues pruned to eliminate duplicates Z: 39 39.411 2.210 0.776 0.685 0.921 0.737 CB 1.492 39 residues pruned to eliminate duplicates Z: 53 45.093 2.180 0.670 0.701 0.942 0.712 CB 1.518 52 residues pruned to eliminate duplicates Z: 15 24.374 2.054 0.614 0.779 1.000 0.786 CA 1.536 15 residues pruned to eliminate duplicates Z: 7 14.314 2.008 0.714 0.739 1.000 0.833 CA 1.370 7 residues pruned to eliminate duplicates Z: 11 7.158 1.796 0.333 0.501 0.900 0.500 CB 1.050 11 residues pruned to eliminate duplicates Z: 15 8.191 1.803 0.435 0.363 0.929 0.571 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 19.678 2.062 0.749 0.834 0.818 0.545 CB 1.507 12 residues pruned to eliminate duplicates Z: 23 42.247 2.363 0.849 0.862 0.955 0.682 CB 1.586 23 residues pruned to eliminate duplicates Z: 10 3.343 1.475 -0.025 0.483 1.000 0.556 CB 0.789 6 residues pruned to eliminate duplicates Z: 23 30.993 2.032 0.710 0.883 0.955 0.773 CB 1.440 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 18.402 2.075 0.477 0.696 1.000 0.750 CB 1.450 13 residues pruned to eliminate duplicates Z: 37 45.020 2.209 0.753 0.759 0.917 0.750 CB 1.680 37 residues pruned to eliminate duplicates Z: 30 38.111 2.224 0.701 0.720 0.931 0.759 CB 1.646 30 residues pruned to eliminate duplicates Z: 47 39.161 2.125 0.535 0.688 0.957 0.826 CB 1.558 47 residues pruned to eliminate duplicates Z: 36 48.948 2.248 0.696 0.758 1.000 0.714 CB 1.726 36 residues pruned to eliminate duplicates Z: 13 27.959 2.181 0.870 0.755 1.000 0.833 CB 1.577 13 residues pruned to eliminate duplicates Z: 29 42.277 2.244 0.689 0.726 1.000 0.857 CB 1.718 29 residues pruned to eliminate duplicates Z: 38 42.218 2.177 0.608 0.757 0.973 0.730 CB 1.620 38 residues pruned to eliminate duplicates Z: 35 46.457 2.237 0.703 0.735 1.000 0.676 CB 1.694 35 residues pruned to eliminate duplicates Z: 84 58.757 2.219 0.657 0.661 0.940 0.651 CB 1.608 84 residues pruned to eliminate duplicates Z: 29 38.821 2.155 0.840 0.754 0.929 0.536 CB 1.589 29 residues pruned to eliminate duplicates Z: 27 41.249 2.215 0.791 0.768 1.000 0.692 CB 1.608 27 residues pruned to eliminate duplicates Z: 31 37.856 2.129 0.813 0.716 0.967 0.767 CB 1.523 31 residues pruned to eliminate duplicates Z: 31 35.382 2.136 0.718 0.717 0.967 0.833 CB 1.496 31 residues pruned to eliminate duplicates Z: 20 32.601 2.198 0.851 0.750 0.947 0.684 CB 1.552 20 residues pruned to eliminate duplicates Z: 28 37.516 2.173 0.920 0.800 0.889 0.667 CB 1.497 28 residues pruned to eliminate duplicates Z: 38 44.757 2.191 0.772 0.746 0.946 0.703 CB 1.608 38 residues pruned to eliminate duplicates Z: 30 37.599 2.117 0.867 0.727 0.931 0.759 CB 1.546 30 residues pruned to eliminate duplicates Z: 28 35.881 2.187 0.692 0.709 0.926 0.556 CB 1.668 28 residues pruned to eliminate duplicates Z: 37 44.310 2.176 0.765 0.733 0.972 0.778 CB 1.604 37 residues pruned to eliminate duplicates Z: 30 36.970 2.168 0.804 0.691 0.966 0.828 CB 1.527 30 residues pruned to eliminate duplicates Z: 37 43.384 2.179 0.666 0.790 0.972 0.722 CB 1.588 37 residues pruned to eliminate duplicates Z: 28 35.160 2.169 0.699 0.747 0.926 0.630 CB 1.590 28 residues pruned to eliminate duplicates Z: 38 40.735 2.183 0.556 0.777 0.973 0.676 CB 1.588 38 residues pruned to eliminate duplicates Z: 10 16.935 1.959 0.595 0.786 0.889 0.111 CB 1.581 10 residues pruned to eliminate duplicates Z: 37 47.924 2.194 0.812 0.777 0.972 0.583 CB 1.618 37 residues pruned to eliminate duplicates Z: 81 59.604 2.216 0.660 0.649 0.963 0.675 CB 1.638 81 residues pruned to eliminate duplicates Z: 86 53.652 2.142 0.623 0.623 0.941 0.647 CB 1.585 86 residues pruned to eliminate duplicates Z: 74 51.601 2.171 0.654 0.594 0.945 0.658 CB 1.627 74 residues pruned to eliminate duplicates Z: 81 60.403 2.222 0.698 0.656 0.963 0.600 CB 1.609 81 residues pruned to eliminate duplicates Z: 81 54.678 2.152 0.714 0.615 0.938 0.538 CB 1.586 81 residues pruned to eliminate duplicates Z: 83 60.717 2.197 0.704 0.644 0.963 0.683 CB 1.625 83 residues pruned to eliminate duplicates Z: 59 39.801 2.103 0.529 0.607 0.948 0.603 CB 1.548 59 residues pruned to eliminate duplicates Z: 56 48.655 2.186 0.788 0.637 0.964 0.655 CB 1.532 56 residues pruned to eliminate duplicates Z: 45 44.399 2.258 0.658 0.614 0.977 0.705 CB 1.642 45 residues pruned to eliminate duplicates Z: 85 53.132 2.169 0.646 0.609 0.929 0.631 CB 1.577 85 residues pruned to eliminate duplicates Z: 46 43.777 2.255 0.649 0.600 0.978 0.689 CB 1.632 46 residues pruned to eliminate duplicates Z: 47 43.362 2.215 0.635 0.596 0.978 0.739 CB 1.647 47 residues pruned to eliminate duplicates Z: 48 37.969 2.193 0.584 0.548 0.936 0.574 CB 1.625 48 residues pruned to eliminate duplicates Z: 68 51.908 2.228 0.634 0.623 0.940 0.597 CB 1.649 68 residues pruned to eliminate duplicates Z: 48 41.010 2.227 0.644 0.572 0.936 0.702 CB 1.627 48 residues pruned to eliminate duplicates Z: 48 40.328 2.215 0.596 0.591 0.979 0.681 CB 1.558 48 residues pruned to eliminate duplicates Z: 79 56.315 2.196 0.683 0.640 0.949 0.526 CB 1.595 79 residues pruned to eliminate duplicates Z: 83 61.437 2.209 0.657 0.652 0.976 0.695 CB 1.648 83 residues pruned to eliminate duplicates Z: 48 40.698 2.218 0.687 0.565 0.936 0.660 CB 1.592 48 residues pruned to eliminate duplicates Z: 47 39.095 2.211 0.632 0.578 0.957 0.630 CB 1.549 47 residues pruned to eliminate duplicates Z: 40 25.147 2.073 0.370 0.541 0.872 0.590 CB 1.563 40 residues pruned to eliminate duplicates Z: 83 58.445 2.194 0.671 0.631 0.963 0.585 CB 1.616 83 residues pruned to eliminate duplicates Z: 79 55.537 2.182 0.696 0.612 0.936 0.615 CB 1.632 79 residues pruned to eliminate duplicates Z: 33 35.562 2.179 0.463 0.679 1.000 0.812 CB 1.673 33 residues pruned to eliminate duplicates Z: 48 43.268 2.198 0.628 0.602 0.979 0.617 CB 1.635 48 residues pruned to eliminate duplicates Z: 49 41.032 2.226 0.602 0.595 0.958 0.750 CB 1.582 49 residues pruned to eliminate duplicates Z: 74 47.697 2.100 0.673 0.597 0.932 0.630 CB 1.555 74 residues pruned to eliminate duplicates Z: 34 38.558 2.142 0.638 0.688 0.939 0.758 CB 1.714 34 residues pruned to eliminate duplicates Z: 48 43.945 2.208 0.730 0.591 0.957 0.681 CB 1.607 48 residues pruned to eliminate duplicates Z: 70 61.949 2.237 0.786 0.670 0.986 0.725 CB 1.619 70 residues pruned to eliminate duplicates Z: 49 42.569 2.194 0.654 0.601 1.000 0.688 CB 1.538 49 residues pruned to eliminate duplicates Z: 72 53.431 2.205 0.664 0.621 0.944 0.620 CB 1.634 72 residues pruned to eliminate duplicates Z: 33 40.022 2.193 0.598 0.712 0.969 0.719 CB 1.719 33 residues pruned to eliminate duplicates Z: 36 34.316 2.096 0.576 0.648 0.914 0.771 CB 1.673 36 residues pruned to eliminate duplicates Z: 47 47.281 2.224 0.764 0.599 1.000 0.652 CB 1.616 47 residues pruned to eliminate duplicates Z: 82 64.661 2.209 0.733 0.663 0.988 0.667 CB 1.634 82 residues pruned to eliminate duplicates Z: 82 65.793 2.213 0.829 0.645 0.963 0.630 CB 1.638 82 residues pruned to eliminate duplicates Z: 82 59.191 2.208 0.759 0.638 0.938 0.654 CB 1.586 82 residues pruned to eliminate duplicates Z: 84 62.354 2.191 0.755 0.643 0.988 0.639 CB 1.575 84 residues pruned to eliminate duplicates Z: 31 43.100 2.256 0.692 0.781 1.000 0.733 CB 1.609 31 residues pruned to eliminate duplicates Z: 47 42.396 2.214 0.658 0.608 0.978 0.696 CB 1.571 47 residues pruned to eliminate duplicates Z: 48 43.266 2.177 0.768 0.588 0.979 0.638 CB 1.540 48 residues pruned to eliminate duplicates Z: 79 61.683 2.206 0.753 0.627 0.949 0.667 CB 1.690 79 residues pruned to eliminate duplicates Z: 69 55.428 2.210 0.710 0.630 0.941 0.632 CB 1.672 69 residues pruned to eliminate duplicates Z: 47 41.206 2.184 0.578 0.598 0.978 0.630 CB 1.641 47 residues pruned to eliminate duplicates Z: 33 39.875 2.163 0.646 0.670 0.969 0.719 CA 1.747 33 residues pruned to eliminate duplicates Z: 96 61.222 2.187 0.637 0.639 0.958 0.632 CB 1.609 97 residues pruned to eliminate duplicates Z: 7 5.666 1.575 0.459 0.337 1.000 0.500 C 1.202 7 residues pruned to eliminate duplicates Z: 40 43.358 2.226 0.762 0.717 0.923 0.692 CB 1.576 40 residues pruned to eliminate duplicates Z: 97 60.320 2.254 0.665 0.599 0.938 0.646 CB 1.592 97 residues pruned to eliminate duplicates Z: 38 40.068 2.194 0.755 0.645 0.946 0.838 CB 1.579 38 residues pruned to eliminate duplicates Z: 36 37.795 2.225 0.665 0.633 0.914 0.829 CB 1.665 36 residues pruned to eliminate duplicates Z: 39 41.559 2.238 0.660 0.670 0.947 0.789 CB 1.637 39 residues pruned to eliminate duplicates Z: 37 52.114 2.329 0.854 0.752 1.000 0.806 CB 1.607 37 residues pruned to eliminate duplicates Z: 42 31.747 2.137 0.545 0.623 0.927 0.732 CB 1.442 42 residues pruned to eliminate duplicates Z: 34 33.535 2.184 0.782 0.635 0.909 0.667 CB 1.454 34 residues pruned to eliminate duplicates Z: 52 52.556 2.221 0.805 0.725 0.922 0.745 CB 1.627 52 residues pruned to eliminate duplicates Z: 30 41.257 2.272 0.736 0.670 1.000 0.793 CB 1.660 30 residues pruned to eliminate duplicates Z: 39 43.162 2.217 0.769 0.693 0.947 0.868 CB 1.580 39 residues pruned to eliminate duplicates Z: 34 41.854 2.201 0.864 0.695 0.939 0.758 CB 1.582 34 residues pruned to eliminate duplicates Z: 40 46.603 2.240 0.732 0.712 1.000 0.667 CB 1.587 40 residues pruned to eliminate duplicates Z: 12 23.774 2.316 0.752 0.851 0.909 0.455 CB 1.438 12 residues pruned to eliminate duplicates Z: 39 42.207 2.258 0.700 0.704 0.921 0.658 CB 1.609 39 residues pruned to eliminate duplicates Z: 41 44.840 2.224 0.775 0.724 0.950 0.650 CB 1.544 41 residues pruned to eliminate duplicates Z: 39 46.404 2.267 0.734 0.733 0.974 0.737 CB 1.596 39 residues pruned to eliminate duplicates Z: 86 62.964 2.283 0.682 0.647 0.953 0.671 CB 1.627 86 residues pruned to eliminate duplicates Z: 39 46.145 2.278 0.792 0.711 0.947 0.737 CB 1.599 39 residues pruned to eliminate duplicates Z: 50 48.083 2.214 0.735 0.690 0.959 0.714 CB 1.567 50 residues pruned to eliminate duplicates Z: 9 25.084 2.413 0.839 0.821 1.000 0.375 CB 1.513 9 residues pruned to eliminate duplicates Z: 85 65.379 2.286 0.714 0.647 0.964 0.702 CB 1.646 85 residues pruned to eliminate duplicates Z: 73 62.844 2.305 0.825 0.638 0.958 0.750 CB 1.614 73 residues pruned to eliminate duplicates Z: 84 56.910 2.224 0.676 0.651 0.940 0.687 CB 1.549 84 residues pruned to eliminate duplicates Z: 88 57.075 2.238 0.602 0.604 0.954 0.632 CB 1.620 88 residues pruned to eliminate duplicates Z: 61 48.750 2.236 0.771 0.598 0.933 0.667 CB 1.551 61 residues pruned to eliminate duplicates Z: 45 43.236 2.339 0.730 0.583 0.932 0.659 CB 1.596 45 residues pruned to eliminate duplicates Z: 45 39.615 2.295 0.570 0.619 0.955 0.682 CB 1.552 45 residues pruned to eliminate duplicates Z: 68 44.826 2.211 0.684 0.537 0.910 0.582 CB 1.558 68 residues pruned to eliminate duplicates Z: 49 43.763 2.284 0.672 0.593 0.917 0.729 CB 1.651 49 residues pruned to eliminate duplicates Z: 88 61.785 2.251 0.694 0.620 0.954 0.644 CB 1.627 88 residues pruned to eliminate duplicates Z: 94 64.874 2.265 0.804 0.608 0.946 0.710 CB 1.570 94 residues pruned to eliminate duplicates Z: 57 43.931 2.235 0.772 0.556 0.929 0.679 CB 1.512 57 residues pruned to eliminate duplicates Z: 88 60.749 2.264 0.648 0.628 0.966 0.644 CB 1.603 88 residues pruned to eliminate duplicates Z: 83 59.295 2.225 0.698 0.625 0.976 0.695 CB 1.579 83 residues pruned to eliminate duplicates Z: 45 41.763 2.327 0.606 0.618 0.932 0.682 CB 1.617 45 residues pruned to eliminate duplicates Z: 66 48.064 2.226 0.664 0.558 0.954 0.646 CB 1.595 66 residues pruned to eliminate duplicates Z: 94 59.431 2.205 0.727 0.604 0.935 0.645 CB 1.567 94 residues pruned to eliminate duplicates Z: 94 62.641 2.260 0.679 0.624 0.957 0.710 CB 1.591 94 residues pruned to eliminate duplicates Z: 88 64.735 2.291 0.727 0.654 0.954 0.713 CB 1.593 88 residues pruned to eliminate duplicates Z: 50 44.229 2.246 0.711 0.598 0.918 0.673 CB 1.632 50 residues pruned to eliminate duplicates Z: 87 62.722 2.241 0.748 0.638 0.953 0.709 CB 1.591 87 residues pruned to eliminate duplicates Z: 51 48.335 2.281 0.730 0.590 0.960 0.680 CB 1.656 51 residues pruned to eliminate duplicates Z: 53 49.314 2.268 0.788 0.640 0.923 0.731 CB 1.602 53 residues pruned to eliminate duplicates Z: 55 50.171 2.309 0.716 0.671 0.926 0.648 CB 1.589 55 residues pruned to eliminate duplicates Z: 88 62.960 2.249 0.731 0.625 0.966 0.713 CB 1.596 88 residues pruned to eliminate duplicates Z: 86 61.904 2.267 0.718 0.636 0.953 0.671 CB 1.593 86 residues pruned to eliminate duplicates Z: 35 42.332 2.413 0.772 0.598 0.941 0.765 CB 1.643 35 residues pruned to eliminate duplicates Z: 59 46.525 2.248 0.685 0.580 0.948 0.707 CB 1.575 59 residues pruned to eliminate duplicates Z: 75 62.166 2.286 0.720 0.657 0.973 0.703 CB 1.632 75 residues pruned to eliminate duplicates Z: 55 48.481 2.308 0.722 0.564 0.944 0.685 CB 1.651 55 residues pruned to eliminate duplicates Z: 87 65.803 2.268 0.752 0.638 0.965 0.698 CB 1.626 87 residues pruned to eliminate duplicates Z: 86 61.826 2.274 0.711 0.653 0.941 0.729 CB 1.588 86 residues pruned to eliminate duplicates Z: 49 43.246 2.294 0.600 0.616 0.938 0.750 CB 1.626 49 residues pruned to eliminate duplicates Z: 67 50.262 2.256 0.717 0.583 0.924 0.576 CB 1.596 67 residues pruned to eliminate duplicates Z: 57 44.809 2.258 0.667 0.560 0.946 0.696 CB 1.586 57 residues pruned to eliminate duplicates Z: 56 50.438 2.288 0.686 0.606 0.982 0.727 CB 1.623 63 residues pruned to eliminate duplicates Z: 23 31.206 2.135 0.359 0.887 0.955 0.864 CB 1.732 23 residues pruned to eliminate duplicates Z: 59 48.477 2.264 0.700 0.615 0.931 0.690 CB 1.593 59 residues pruned to eliminate duplicates Z: 60 42.119 2.231 0.574 0.546 0.966 0.644 CB 1.546 60 residues pruned to eliminate duplicates Z: 95 61.906 2.242 0.658 0.614 0.979 0.660 CB 1.575 95 residues pruned to eliminate duplicates Z: 58 42.031 2.239 0.720 0.582 0.860 0.667 CB 1.555 58 residues pruned to eliminate duplicates Z: 93 64.559 2.268 0.712 0.619 0.967 0.728 CB 1.601 93 residues pruned to eliminate duplicates Z: 57 46.624 2.276 0.637 0.549 0.964 0.661 CB 1.653 57 residues pruned to eliminate duplicates Z: 50 45.867 2.264 0.662 0.612 0.980 0.673 CB 1.599 50 residues pruned to eliminate duplicates Z: 49 48.359 2.266 0.741 0.626 0.979 0.708 CB 1.604 49 residues pruned to eliminate duplicates Z: 52 42.716 2.212 0.696 0.574 0.941 0.686 CB 1.577 52 residues pruned to eliminate duplicates Z: 49 43.255 2.242 0.704 0.584 0.875 0.646 CB 1.723 49 residues pruned to eliminate duplicates Z: 94 55.321 2.171 0.734 0.580 0.935 0.634 CB 1.509 94 residues pruned to eliminate duplicates Z: 60 52.639 2.314 0.698 0.642 0.949 0.661 CB 1.609 60 residues pruned to eliminate duplicates Z: 15 12.060 1.928 0.410 0.465 1.000 0.643 CB 1.229 15 residues pruned to eliminate duplicates Z: 15 15.544 2.029 0.648 0.484 0.929 0.643 CB 1.360 13 residues pruned to eliminate duplicates Z: 6 5.976 1.708 0.365 0.460 1.000 0.600 CA 1.195 6 residues pruned to eliminate duplicates Z: 12 15.377 2.069 0.563 0.473 1.000 0.455 CB 1.473 12 residues pruned to eliminate duplicates Z: 15 13.414 1.935 0.545 0.509 0.929 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 6 4.037 1.502 0.411 0.355 0.800 0.400 N 1.245 6 residues pruned to eliminate duplicates Z: 88 52.198 2.224 0.663 0.605 0.908 0.724 CB 1.508 67 residues pruned to eliminate duplicates Z: 6 6.418 1.748 0.541 0.410 1.000 0.600 CB 1.170 6 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 14 B: 10 C: 156 CC for partial structure against native data = 38.09 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.423, Connect. = 0.749 for dens.mod. cycle 1 = 0.301, Contrast = 0.474, Connect. = 0.767 for dens.mod. cycle 2 = 0.302, Contrast = 0.592, Connect. = 0.804 for dens.mod. cycle 3 = 0.302, Contrast = 0.594, Connect. = 0.805 for dens.mod. cycle 4 = 0.302, Contrast = 0.608, Connect. = 0.808 for dens.mod. cycle 5 = 0.302, Contrast = 0.611, Connect. = 0.809 for dens.mod. cycle 6 = 0.302, Contrast = 0.619, Connect. = 0.811 for dens.mod. cycle 7 = 0.302, Contrast = 0.621, Connect. = 0.812 for dens.mod. cycle 8 TimeTaking 101.73