++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:58:49 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: ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.ins Phases from ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.phi Native data from ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.hkl Listing output to ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.lst Phases output to ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.phs Poly-Ala trace output to ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 18405 Reflections read from file ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.phi 18405 Reflections read from file ./2p1a-2.1-parrot-hancs/2p1a-2.1-parrot-hancs.hkl 18405 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000949h^2 -0.000608k^2 +0.001219l^2 +0.000000kl +0.000000hl +0.000000hk 123 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 64 x 128 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.606 ** -f missing ?? ** = 0.299, Contrast = 0.296, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.339, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.494, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1044 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 28.845 1.858 0.768 0.929 1.000 0.952 CB 1.341 B: 20 17.937 1.818 0.763 0.840 0.947 0.789 CB 1.011 C: 19 31.889 1.934 1.057 0.942 0.944 0.556 CB 1.387 21 residues pruned to eliminate duplicates D: 21 20.186 1.812 0.689 0.860 1.000 0.700 CB 1.085 20 residues pruned to eliminate duplicates E: 21 14.147 1.716 0.441 0.642 0.900 0.500 CB 1.244 F: 22 29.436 1.858 0.983 0.889 1.000 0.857 CB 1.255 22 residues pruned to eliminate duplicates G: 10 15.916 1.873 0.759 0.813 1.000 0.667 CA 1.226 H: 19 18.548 1.857 0.515 0.891 0.944 0.944 CB 1.183 I: 24 25.739 1.752 0.680 0.936 1.000 0.826 CB 1.270 J: 22 26.981 1.842 0.999 0.871 0.952 0.476 CB 1.224 22 residues pruned to eliminate duplicates K: 7 8.165 1.659 0.427 0.886 1.000 1.000 CA 1.016 L: 21 21.144 1.818 0.711 0.871 0.950 0.700 CB 1.167 19 residues pruned to eliminate duplicates M: 18 17.457 1.773 0.550 0.885 0.941 0.588 CB 1.182 N: 20 23.012 1.858 0.869 0.878 0.947 0.789 CB 1.164 10 residues pruned to eliminate duplicates O: 20 33.474 1.915 0.992 0.933 1.000 0.684 CB 1.406 19 residues pruned to eliminate duplicates P: 20 31.007 1.900 1.040 0.935 0.947 0.579 CB 1.350 20 residues pruned to eliminate duplicates Q: 10 15.247 1.712 0.956 0.872 1.000 0.778 CB 1.106 9 residues pruned to eliminate duplicates R: 8 18.242 1.947 0.750 0.845 1.000 0.857 CB 1.505 9 residues pruned to eliminate duplicates S: 22 29.498 1.857 0.976 0.909 1.000 0.714 CB 1.245 22 residues pruned to eliminate duplicates T: 21 23.845 1.875 0.769 0.874 0.950 0.900 CB 1.232 21 residues pruned to eliminate duplicates U: 21 22.943 1.834 1.017 0.872 0.950 0.650 CB 1.064 21 residues pruned to eliminate duplicates V: 21 19.018 1.838 0.658 0.874 0.900 0.600 CB 1.129 21 residues pruned to eliminate duplicates W: 12 16.576 1.821 0.479 0.904 1.000 0.818 CB 1.321 12 residues pruned to eliminate duplicates X: 16 20.004 1.796 0.687 0.886 0.933 0.467 CB 1.318 Y: 15 15.267 1.677 0.713 0.852 0.929 0.786 CB 1.131 15 residues pruned to eliminate duplicates Z: 16 16.997 1.786 0.412 0.906 1.000 0.867 CB 1.238 16 residues pruned to eliminate duplicates Z: 6 8.040 1.652 0.329 0.857 1.000 0.800 N 1.207 Z: 23 23.455 1.785 0.733 0.884 0.909 0.909 CB 1.285 16 residues pruned to eliminate duplicates Z: 22 21.445 1.823 0.691 0.805 0.952 0.619 CB 1.221 22 residues pruned to eliminate duplicates Z: 22 18.254 1.710 0.699 0.893 0.952 0.857 CB 1.033 22 residues pruned to eliminate duplicates Z: 19 22.733 1.908 0.703 0.906 1.000 0.833 CB 1.173 20 residues pruned to eliminate duplicates Z: 20 16.457 1.838 0.507 0.839 0.895 0.842 CB 1.137 20 residues pruned to eliminate duplicates Z: 18 22.826 1.890 0.829 0.881 0.941 0.471 CB 1.232 18 residues pruned to eliminate duplicates Z: 21 29.574 1.901 1.058 0.921 1.000 0.650 CB 1.189 21 residues pruned to eliminate duplicates Z: 19 16.952 1.726 0.562 0.917 1.000 0.833 CB 1.047 18 residues pruned to eliminate duplicates Z: 22 18.797 1.782 0.342 0.883 0.952 0.810 CB 1.303 22 residues pruned to eliminate duplicates Z: 10 11.142 1.559 0.322 0.882 1.000 0.889 O 1.304 10 residues pruned to eliminate duplicates Z: 20 24.141 1.865 0.778 0.884 1.000 0.737 CB 1.207 20 residues pruned to eliminate duplicates Z: 24 27.376 1.725 1.042 0.891 1.000 0.652 CB 1.165 23 residues pruned to eliminate duplicates Z: 22 17.568 1.752 0.389 0.920 0.952 0.905 CB 1.165 22 residues pruned to eliminate duplicates Z: 21 16.177 1.695 0.741 0.782 0.850 0.350 CB 1.125 Z: 21 20.346 1.864 0.620 0.880 0.950 0.700 CB 1.150 21 residues pruned to eliminate duplicates Z: 18 19.416 1.738 0.530 0.914 0.941 0.765 CB 1.330 19 residues pruned to eliminate duplicates Z: 22 19.940 1.714 0.672 0.913 1.000 0.714 CB 1.075 22 residues pruned to eliminate duplicates Z: 21 30.987 1.864 0.794 0.920 1.000 0.900 CB 1.458 21 residues pruned to eliminate duplicates Z: 20 28.205 1.899 0.905 0.912 1.000 0.895 CB 1.267 20 residues pruned to eliminate duplicates Z: 23 20.572 1.707 0.935 0.900 0.864 0.636 CB 1.098 23 residues pruned to eliminate duplicates Z: 6 7.718 1.806 0.181 0.873 1.000 0.800 CB 1.179 7 residues pruned to eliminate duplicates Z: 11 13.754 1.626 0.709 0.911 0.900 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 22 24.382 1.830 0.491 0.943 1.000 0.857 CB 1.351 22 residues pruned to eliminate duplicates Z: 8 10.394 1.801 0.515 0.840 0.857 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 17 23.076 1.782 0.843 0.944 1.000 0.750 CB 1.217 20 residues pruned to eliminate duplicates Z: 17 14.893 1.794 0.633 0.798 0.938 0.812 CB 1.045 17 residues pruned to eliminate duplicates Z: 30 17.884 1.640 0.576 0.731 0.931 0.690 CB 1.122 30 residues pruned to eliminate duplicates Z: 12 17.381 1.661 0.700 0.845 1.000 0.818 CA 1.380 12 residues pruned to eliminate duplicates Z: 18 22.088 1.797 0.772 0.895 1.000 0.647 CB 1.206 18 residues pruned to eliminate duplicates Z: 19 17.003 1.843 0.588 0.867 0.889 0.778 CB 1.126 19 residues pruned to eliminate duplicates Z: 21 23.543 1.702 1.108 0.930 0.950 0.600 CB 1.080 21 residues pruned to eliminate duplicates Z: 26 23.393 1.751 0.727 0.906 0.920 0.680 CB 1.196 26 residues pruned to eliminate duplicates Z: 22 26.950 1.817 0.712 0.892 1.000 0.619 CB 1.358 23 residues pruned to eliminate duplicates Z: 15 16.581 1.809 0.636 0.884 1.000 0.714 CB 1.082 15 residues pruned to eliminate duplicates Z: 21 29.501 1.897 0.969 0.932 0.950 0.550 CB 1.298 21 residues pruned to eliminate duplicates Z: 6 7.633 1.628 0.277 0.853 1.000 0.800 N 1.215 6 residues pruned to eliminate duplicates Z: 13 13.865 1.763 0.208 0.919 1.000 0.917 CB 1.324 13 residues pruned to eliminate duplicates Z: 22 20.522 1.817 0.808 0.863 0.857 0.524 CB 1.166 22 residues pruned to eliminate duplicates Z: 25 25.772 1.593 1.083 0.934 1.000 0.583 CB 1.105 25 residues pruned to eliminate duplicates Z: 20 31.916 1.914 0.942 0.912 1.000 0.579 CB 1.395 20 residues pruned to eliminate duplicates Z: 38 23.799 1.810 0.648 0.656 0.946 0.405 CB 1.200 27 residues pruned to eliminate duplicates Z: 15 12.629 1.683 0.373 0.860 0.929 0.714 CB 1.157 14 residues pruned to eliminate duplicates Z: 22 29.670 1.820 1.055 0.929 1.000 0.429 CB 1.212 22 residues pruned to eliminate duplicates Z: 16 16.027 1.748 0.768 0.874 0.933 0.600 CB 1.044 16 residues pruned to eliminate duplicates Z: 19 17.922 1.749 0.328 0.916 1.000 0.778 CB 1.284 19 residues pruned to eliminate duplicates Z: 10 18.591 1.938 1.167 0.847 1.000 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 19 19.409 1.824 0.954 0.867 0.778 0.389 CB 1.208 19 residues pruned to eliminate duplicates Z: 22 17.013 1.814 0.583 0.885 0.952 0.524 CB 0.980 22 residues pruned to eliminate duplicates Z: 6 5.305 1.554 0.373 0.795 1.000 0.800 CB 0.859 5 residues pruned to eliminate duplicates Z: 14 10.384 1.781 0.457 0.844 0.769 0.462 CB 1.074 14 residues pruned to eliminate duplicates Z: 13 19.663 1.855 0.562 0.902 1.000 0.917 CB 1.397 13 residues pruned to eliminate duplicates Z: 19 12.183 1.724 0.522 0.891 0.833 0.444 CB 0.944 19 residues pruned to eliminate duplicates Z: 8 5.842 1.618 0.052 0.828 0.857 0.571 CB 1.140 Z: 10 5.134 1.466 0.447 0.584 0.889 0.444 CB 0.837 Z: 10 8.581 1.583 0.384 0.847 0.889 0.778 CB 1.090 Z: 43 24.803 1.778 0.639 0.669 0.929 0.548 CB 1.210 30 residues pruned to eliminate duplicates Z: 33 22.095 1.755 0.905 0.700 0.844 0.375 CB 1.154 33 residues pruned to eliminate duplicates Z: 21 29.240 1.873 1.041 0.908 0.900 0.650 CB 1.350 21 residues pruned to eliminate duplicates Z: 13 17.733 1.706 0.856 0.826 1.000 0.667 CB 1.220 13 residues pruned to eliminate duplicates Z: 22 19.004 1.707 0.445 0.935 1.000 0.810 CB 1.171 17 residues pruned to eliminate duplicates Z: 19 22.145 1.774 0.684 0.926 1.000 0.889 CB 1.225 19 residues pruned to eliminate duplicates Z: 24 20.166 1.751 0.598 0.927 0.913 0.826 CB 1.153 24 residues pruned to eliminate duplicates Z: 22 24.617 1.834 0.540 0.910 1.000 0.905 CB 1.348 22 residues pruned to eliminate duplicates Z: 21 17.691 1.825 0.529 0.816 0.950 0.750 CB 1.134 21 residues pruned to eliminate duplicates Z: 8 2.738 1.325 0.698 0.597 0.571 0.571 CB 0.734 8 residues pruned to eliminate duplicates Z: 13 16.234 1.751 0.651 0.895 1.000 0.667 CB 1.163 13 residues pruned to eliminate duplicates 7 1.294 1.291 0.434 0.286 0.667 0.333 CB 0.544 ? Z: 8 12.588 1.743 0.665 0.778 1.000 0.714 CA 1.283 8 residues pruned to eliminate duplicates Z: 21 18.825 1.757 0.449 0.897 0.950 0.700 CB 1.246 21 residues pruned to eliminate duplicates Z: 6 9.592 1.625 0.698 0.845 1.000 0.800 CB 1.156 6 residues pruned to eliminate duplicates Z: 6 8.212 1.606 0.382 0.887 1.000 1.000 N 1.192 6 residues pruned to eliminate duplicates Z: 15 6.106 1.572 0.216 0.540 0.929 0.643 CB 0.885 20 residues pruned to eliminate duplicates Z: 19 21.932 1.903 0.726 0.884 0.889 0.611 CB 1.279 19 residues pruned to eliminate duplicates Z: 18 15.710 1.724 0.286 0.884 0.941 0.824 CB 1.320 18 residues pruned to eliminate duplicates Z: 22 23.279 1.854 0.759 0.895 1.000 0.857 CB 1.117 22 residues pruned to eliminate duplicates Z: 11 4.259 1.543 0.265 0.193 0.800 0.300 N 1.244 11 residues pruned to eliminate duplicates Z: 20 15.327 1.820 0.405 0.870 0.947 0.789 CB 1.059 20 residues pruned to eliminate duplicates Z: 15 12.058 1.755 0.601 0.798 0.857 0.571 CB 1.030 15 residues pruned to eliminate duplicates Z: 20 21.304 1.727 0.521 0.897 1.000 0.895 CB 1.331 20 residues pruned to eliminate duplicates Z: 7 11.398 2.059 0.527 0.757 1.000 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 10 9.098 1.836 0.698 0.690 0.778 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 21 21.310 1.726 0.659 0.859 1.000 0.800 CB 1.225 21 residues pruned to eliminate duplicates Z: 33 23.431 1.847 0.799 0.702 0.875 0.500 CB 1.185 33 residues pruned to eliminate duplicates Z: 19 16.278 1.782 0.306 0.926 0.944 0.889 CB 1.225 19 residues pruned to eliminate duplicates Z: 15 5.772 1.594 -0.033 0.494 1.000 0.357 CB 1.007 15 residues pruned to eliminate duplicates Z: 19 16.984 1.703 0.334 0.895 1.000 0.722 CB 1.264 19 residues pruned to eliminate duplicates Z: 6 3.320 1.457 0.539 0.449 0.600 0.200 CA 1.163 Z: 11 16.368 1.701 0.794 0.846 1.000 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 9.062 1.597 0.555 0.808 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates Z: 25 24.015 1.761 0.834 0.945 1.000 0.583 CB 1.050 25 residues pruned to eliminate duplicates Z: 8 6.186 1.454 0.328 0.615 1.000 0.857 CB 1.085 10 residues pruned to eliminate duplicates Z: 11 14.893 1.649 0.676 0.884 1.000 0.800 N 1.231 11 residues pruned to eliminate duplicates Z: 22 19.967 1.785 0.695 0.870 0.952 0.667 CB 1.104 22 residues pruned to eliminate duplicates Z: 21 18.841 1.802 0.495 0.853 0.950 0.750 CB 1.217 21 residues pruned to eliminate duplicates Z: 19 22.382 1.746 0.717 0.883 1.000 0.778 CB 1.273 20 residues pruned to eliminate duplicates Z: 22 21.612 1.803 0.391 0.892 1.000 0.810 CB 1.351 22 residues pruned to eliminate duplicates Z: 21 22.765 1.846 0.930 0.881 0.950 0.800 CB 1.089 21 residues pruned to eliminate duplicates Z: 11 7.757 1.632 0.345 0.746 0.900 0.400 CB 0.997 11 residues pruned to eliminate duplicates Z: 6 8.895 1.647 0.401 0.890 1.000 1.000 N 1.239 6 residues pruned to eliminate duplicates Z: 12 13.321 1.623 0.710 0.691 1.000 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 7 7.424 1.743 0.421 0.894 1.000 1.000 CB 0.878 7 residues pruned to eliminate duplicates Z: 8 5.423 1.606 0.615 0.678 0.857 0.571 CA 0.783 8 residues pruned to eliminate duplicates Z: 15 18.083 1.818 0.772 0.904 1.000 0.643 CB 1.069 15 residues pruned to eliminate duplicates Z: 6 9.620 1.634 0.500 0.859 1.000 1.000 N 1.292 6 residues pruned to eliminate duplicates Z: 21 13.505 1.649 0.566 0.850 0.900 0.550 CB 0.963 21 residues pruned to eliminate duplicates Z: 22 21.610 1.776 0.681 0.878 0.952 0.762 CB 1.203 21 residues pruned to eliminate duplicates Z: 10 13.467 1.884 0.290 0.709 1.000 0.556 CA 1.528 6 residues pruned to eliminate duplicates Z: 13 14.204 1.802 1.157 0.636 0.750 0.583 CB 1.238 13 residues pruned to eliminate duplicates Z: 25 22.949 1.726 0.782 0.939 1.000 0.750 CB 1.058 25 residues pruned to eliminate duplicates Z: 14 9.133 1.572 0.618 0.816 0.846 0.538 CB 0.894 14 residues pruned to eliminate duplicates Z: 6 10.152 1.631 0.673 0.848 1.000 0.800 CB 1.234 6 residues pruned to eliminate duplicates Z: 22 25.685 1.839 0.921 0.867 0.952 0.429 CB 1.218 22 residues pruned to eliminate duplicates Z: 8 12.568 1.859 0.689 0.877 1.000 0.286 CB 1.099 8 residues pruned to eliminate duplicates Z: 10 10.460 1.690 0.246 0.889 1.000 1.000 CB 1.191 6 residues pruned to eliminate duplicates Z: 20 18.959 1.675 0.555 0.894 1.000 0.474 CB 1.198 20 residues pruned to eliminate duplicates Z: 10 14.042 1.623 0.650 0.862 1.000 1.000 CB 1.283 10 residues pruned to eliminate duplicates Z: 16 12.846 1.737 0.700 0.867 0.867 0.733 CB 0.948 16 residues pruned to eliminate duplicates Z: 38 22.351 1.792 0.585 0.574 0.865 0.595 CB 1.393 37 residues pruned to eliminate duplicates Z: 12 18.940 1.864 0.824 0.920 1.000 0.909 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 15.651 1.709 0.627 0.879 1.000 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 13 12.449 1.638 0.569 0.871 0.917 0.750 CB 1.113 13 residues pruned to eliminate duplicates Z: 21 18.978 1.741 0.343 0.882 0.950 0.800 O 1.383 21 residues pruned to eliminate duplicates Z: 6 4.057 1.178 0.241 0.867 1.000 0.600 CA 0.907 Z: 21 31.314 1.886 0.959 0.887 1.000 0.850 CB 1.367 21 residues pruned to eliminate duplicates Z: 6 4.450 1.429 1.024 0.300 1.000 0.400 N 0.861 Z: 26 22.162 1.716 0.584 0.883 0.960 0.760 CB 1.229 26 residues pruned to eliminate duplicates Z: 15 8.983 1.664 0.315 0.415 0.929 0.500 CB 1.292 14 residues pruned to eliminate duplicates Z: 22 24.589 1.830 1.023 0.923 1.000 0.667 CB 1.019 22 residues pruned to eliminate duplicates Z: 19 22.385 1.674 0.788 0.890 1.000 0.444 CB 1.268 19 residues pruned to eliminate duplicates Z: 26 24.299 1.652 0.611 0.914 1.000 0.840 CB 1.291 26 residues pruned to eliminate duplicates Z: 14 9.769 1.652 0.243 0.576 1.000 0.769 CB 1.227 14 residues pruned to eliminate duplicates Z: 6 4.409 1.709 0.115 0.835 0.800 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 21 26.260 1.884 0.915 0.900 0.900 0.350 CB 1.292 21 residues pruned to eliminate duplicates Z: 8 9.829 1.568 0.473 0.798 1.000 0.571 CA 1.239 8 residues pruned to eliminate duplicates Z: 17 24.732 1.754 0.928 0.919 1.000 0.875 CB 1.289 17 residues pruned to eliminate duplicates Z: 6 2.787 1.403 0.386 0.340 0.600 0.600 C 1.271 Z: 9 11.932 1.686 0.705 0.842 1.000 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 17 17.542 1.672 0.749 0.719 0.938 0.812 CA 1.313 17 residues pruned to eliminate duplicates 7 1.889 1.309 0.015 0.342 0.667 0.500 N 1.034 ? Z: 22 18.471 1.802 0.571 0.860 0.857 0.619 CB 1.221 20 residues pruned to eliminate duplicates Z: 7 3.155 1.458 0.285 0.190 0.833 0.167 O 1.196 Z: 13 11.391 1.527 0.372 0.841 0.917 0.750 N 1.277 13 residues pruned to eliminate duplicates Z: 28 21.066 1.669 0.471 0.903 0.963 0.778 CB 1.222 28 residues pruned to eliminate duplicates Z: 7 7.043 1.562 0.405 0.800 1.000 0.500 CA 1.008 7 residues pruned to eliminate duplicates Z: 8 4.192 1.692 0.164 0.760 0.857 0.714 CB 0.745 8 residues pruned to eliminate duplicates Z: 6 2.883 1.445 0.412 0.372 0.600 0.400 CA 1.207 Z: 12 4.036 1.437 0.259 0.210 0.909 0.273 CB 1.042 Z: 7 7.770 1.757 0.556 0.852 0.833 0.833 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 3.215 1.332 0.289 0.329 1.000 0.600 N 1.011 Z: 6 4.152 1.401 0.634 0.498 1.000 0.600 N 0.814 Z: 15 14.847 1.788 0.574 0.779 0.786 0.571 CA 1.403 15 residues pruned to eliminate duplicates Z: 10 19.179 1.862 0.877 0.780 1.000 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 23 21.618 1.680 0.717 0.894 0.955 0.682 CB 1.201 23 residues pruned to eliminate duplicates Z: 19 13.710 1.625 0.188 0.884 0.944 0.722 CA 1.281 18 residues pruned to eliminate duplicates Z: 22 24.123 1.855 0.616 0.875 0.952 0.810 CB 1.341 22 residues pruned to eliminate duplicates Z: 21 23.001 1.784 0.845 0.884 0.900 0.750 CB 1.255 20 residues pruned to eliminate duplicates 6 1.516 1.324 -0.172 0.373 0.800 0.400 CB 0.885 ? Z: 13 5.927 1.665 0.301 0.501 0.833 0.583 CA 0.948 13 residues pruned to eliminate duplicates Z: 9 6.906 1.693 0.353 0.848 0.875 0.750 CB 0.903 9 residues pruned to eliminate duplicates Z: 7 3.324 1.412 0.364 0.356 0.833 0.333 CB 0.988 Z: 13 8.220 1.686 0.391 0.471 0.917 0.417 CB 1.136 13 residues pruned to eliminate duplicates Z: 18 8.516 1.466 0.636 0.469 0.882 0.529 CB 1.008 18 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 17 B: 22 C: 6 D: 20 E: 79 F: 24 G: 21 H: 63 CC for partial structure against native data = 34.99 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.405, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.466, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1056 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 30.463 1.957 0.636 0.866 0.955 0.636 CB 1.556 B: 22 32.139 2.013 0.789 0.896 1.000 0.667 CB 1.396 23 residues pruned to eliminate duplicates C: 21 23.168 1.894 0.362 0.857 1.000 0.900 CB 1.480 21 residues pruned to eliminate duplicates D: 22 30.215 1.914 0.741 0.903 0.952 0.619 CB 1.481 E: 21 37.158 2.000 0.982 0.922 1.000 0.400 CB 1.474 22 residues pruned to eliminate duplicates F: 18 19.131 1.989 0.955 0.879 0.824 0.471 CB 1.051 G: 8 7.734 1.827 0.281 0.827 1.000 0.714 CB 0.942 H: 23 27.764 1.920 0.483 0.922 1.000 0.773 CB 1.462 I: 23 26.524 1.945 0.510 0.899 0.955 0.818 CB 1.441 23 residues pruned to eliminate duplicates J: 20 21.780 1.949 0.525 0.894 1.000 0.895 CA 1.206 K: 27 32.664 1.833 0.972 0.945 0.962 0.500 CB 1.276 L: 23 18.440 1.847 0.502 0.799 0.909 0.591 CA 1.200 23 residues pruned to eliminate duplicates M: 21 30.030 2.002 0.753 0.887 0.900 0.500 CB 1.533 21 residues pruned to eliminate duplicates N: 21 29.395 1.940 0.596 0.907 1.000 0.750 CB 1.508 21 residues pruned to eliminate duplicates O: 21 25.578 2.004 0.496 0.910 0.950 0.750 CB 1.425 21 residues pruned to eliminate duplicates P: 21 25.851 1.987 0.577 0.898 0.950 0.550 CB 1.390 21 residues pruned to eliminate duplicates Q: 21 26.039 1.868 0.889 0.875 1.000 0.700 CA 1.200 20 residues pruned to eliminate duplicates R: 18 33.109 2.034 0.884 0.918 0.941 0.412 CB 1.570 18 residues pruned to eliminate duplicates S: 20 24.683 2.032 0.466 0.876 0.947 0.579 CB 1.458 20 residues pruned to eliminate duplicates T: 20 32.559 2.024 0.869 0.910 0.947 0.368 CB 1.479 20 residues pruned to eliminate duplicates U: 9 10.767 1.867 0.107 0.888 1.000 0.750 CA 1.327 V: 12 14.422 1.823 0.519 0.875 0.909 0.545 CB 1.256 W: 20 33.333 2.017 0.771 0.925 0.947 0.684 CB 1.586 20 residues pruned to eliminate duplicates X: 22 31.614 2.022 0.746 0.878 1.000 0.619 CB 1.418 22 residues pruned to eliminate duplicates Y: 20 29.110 1.963 0.536 0.904 1.000 0.789 CB 1.578 9 residues pruned to eliminate duplicates Z: 24 23.622 1.841 0.359 0.876 0.957 0.783 CB 1.496 24 residues pruned to eliminate duplicates Z: 20 28.541 1.945 0.705 0.916 0.947 0.526 CB 1.471 20 residues pruned to eliminate duplicates Z: 17 16.628 1.757 0.694 0.880 0.812 0.750 CB 1.245 15 residues pruned to eliminate duplicates Z: 21 32.176 2.036 0.672 0.912 1.000 0.800 CB 1.497 21 residues pruned to eliminate duplicates Z: 21 20.603 1.951 0.479 0.923 1.000 0.800 CB 1.122 18 residues pruned to eliminate duplicates Z: 24 22.730 1.896 0.620 0.915 0.957 0.696 CB 1.140 24 residues pruned to eliminate duplicates Z: 21 23.010 1.950 0.620 0.905 0.850 0.600 CB 1.363 21 residues pruned to eliminate duplicates Z: 20 28.010 2.030 0.641 0.894 0.895 0.842 CB 1.546 20 residues pruned to eliminate duplicates Z: 35 16.823 1.978 0.367 0.384 0.794 0.265 CB 1.520 23 residues pruned to eliminate duplicates Z: 8 6.039 1.798 -0.060 0.845 1.000 1.000 CB 1.004 Z: 6 9.725 1.833 0.118 0.840 1.000 0.800 N 1.584 Z: 17 16.994 1.887 0.534 0.829 0.750 0.312 CB 1.473 16 residues pruned to eliminate duplicates Z: 23 19.727 1.848 0.291 0.869 0.955 0.818 CB 1.349 23 residues pruned to eliminate duplicates Z: 27 27.811 1.874 0.479 0.918 0.962 0.962 CB 1.443 27 residues pruned to eliminate duplicates Z: 26 35.625 1.914 0.838 0.925 1.000 0.560 CB 1.421 27 residues pruned to eliminate duplicates Z: 25 28.641 1.866 0.680 0.876 0.958 0.625 CB 1.414 21 residues pruned to eliminate duplicates Z: 22 29.713 1.985 0.713 0.893 0.905 0.571 CB 1.513 22 residues pruned to eliminate duplicates Z: 24 21.344 1.867 0.407 0.908 0.913 0.739 CB 1.318 24 residues pruned to eliminate duplicates Z: 21 22.600 1.840 0.638 0.914 0.950 0.500 CB 1.248 21 residues pruned to eliminate duplicates Z: 20 29.718 2.023 0.756 0.914 0.947 0.632 CB 1.432 20 residues pruned to eliminate duplicates Z: 25 23.691 1.863 0.339 0.851 1.000 0.792 CB 1.435 25 residues pruned to eliminate duplicates Z: 21 25.017 1.910 0.567 0.919 0.900 0.600 CB 1.464 21 residues pruned to eliminate duplicates Z: 21 28.061 1.909 0.550 0.892 1.000 0.700 CA 1.524 21 residues pruned to eliminate duplicates Z: 18 23.087 1.994 0.870 0.895 0.882 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 19 28.643 1.977 0.972 0.868 0.833 0.500 CB 1.519 19 residues pruned to eliminate duplicates Z: 19 17.808 1.861 0.361 0.886 1.000 0.667 CB 1.196 20 residues pruned to eliminate duplicates Z: 21 36.588 2.019 0.901 0.931 1.000 0.700 CB 1.490 21 residues pruned to eliminate duplicates Z: 11 17.337 1.867 0.652 0.810 0.900 0.600 CA 1.509 Z: 24 30.754 1.896 0.621 0.872 1.000 0.783 CB 1.521 24 residues pruned to eliminate duplicates Z: 18 17.334 1.846 0.598 0.908 1.000 0.647 CB 1.012 17 residues pruned to eliminate duplicates Z: 21 26.804 1.953 0.517 0.889 0.950 0.700 CB 1.533 21 residues pruned to eliminate duplicates Z: 22 28.494 1.995 0.541 0.903 1.000 0.714 CB 1.442 22 residues pruned to eliminate duplicates Z: 23 22.583 1.890 0.409 0.890 0.955 0.727 CB 1.363 23 residues pruned to eliminate duplicates Z: 15 22.277 1.931 0.821 0.912 0.929 0.714 CA 1.291 15 residues pruned to eliminate duplicates Z: 23 27.541 1.946 0.635 0.879 0.955 0.636 CB 1.403 23 residues pruned to eliminate duplicates Z: 10 9.266 1.744 0.569 0.881 0.889 0.667 CB 0.919 10 residues pruned to eliminate duplicates Z: 21 25.701 1.939 1.109 0.930 1.000 0.400 CB 0.983 21 residues pruned to eliminate duplicates Z: 6 17.025 1.875 0.782 0.881 1.000 1.000 CA 1.651 6 residues pruned to eliminate duplicates Z: 20 31.078 2.026 0.625 0.906 1.000 0.579 CB 1.541 20 residues pruned to eliminate duplicates Z: 21 30.191 2.002 0.662 0.836 0.950 0.600 CB 1.598 21 residues pruned to eliminate duplicates Z: 20 30.892 2.058 0.679 0.907 0.947 0.421 CB 1.539 20 residues pruned to eliminate duplicates Z: 18 32.761 2.063 0.751 0.934 0.941 0.353 CB 1.630 18 residues pruned to eliminate duplicates Z: 19 16.806 1.840 0.464 0.899 0.944 0.556 CB 1.113 19 residues pruned to eliminate duplicates Z: 20 19.911 1.967 0.468 0.888 1.000 0.737 CB 1.140 20 residues pruned to eliminate duplicates Z: 9 9.498 1.783 0.220 0.795 0.875 0.750 CB 1.363 Z: 7 6.844 1.926 0.141 0.814 0.833 0.667 CA 1.161 7 residues pruned to eliminate duplicates Z: 6 8.061 1.817 0.034 0.886 1.000 1.000 CB 1.385 6 residues pruned to eliminate duplicates Z: 10 21.148 1.794 0.832 0.834 1.000 0.556 CB 1.608 10 residues pruned to eliminate duplicates Z: 20 30.281 2.036 0.783 0.926 0.947 0.474 CB 1.417 20 residues pruned to eliminate duplicates Z: 8 9.950 1.855 0.713 0.663 0.714 0.571 CB 1.425 9 residues pruned to eliminate duplicates Z: 20 26.845 2.041 0.380 0.871 1.000 0.737 CA 1.594 20 residues pruned to eliminate duplicates Z: 21 25.821 1.963 0.419 0.919 1.000 0.900 CB 1.462 21 residues pruned to eliminate duplicates Z: 26 24.893 1.850 0.374 0.911 1.000 0.840 CA 1.389 25 residues pruned to eliminate duplicates Z: 6 6.897 1.769 0.158 0.818 0.800 0.400 CA 1.428 6 residues pruned to eliminate duplicates Z: 21 15.415 1.769 0.321 0.899 1.000 0.750 CB 1.054 21 residues pruned to eliminate duplicates Z: 32 26.729 1.939 0.951 0.721 0.903 0.516 CB 1.150 29 residues pruned to eliminate duplicates Z: 22 25.069 1.935 0.678 0.921 0.952 0.571 CB 1.245 22 residues pruned to eliminate duplicates Z: 9 8.985 1.719 0.562 0.722 0.875 0.375 CA 1.106 9 residues pruned to eliminate duplicates Z: 13 17.907 1.985 0.436 0.907 1.000 0.833 CB 1.289 13 residues pruned to eliminate duplicates Z: 22 22.527 1.921 0.962 0.898 1.000 0.667 CB 0.933 22 residues pruned to eliminate duplicates Z: 10 19.807 1.903 0.621 0.885 1.000 0.556 CB 1.545 10 residues pruned to eliminate duplicates Z: 22 11.076 1.642 0.417 0.568 0.905 0.619 CB 1.075 15 residues pruned to eliminate duplicates Z: 13 16.087 1.801 0.835 0.866 0.917 0.583 CB 1.122 13 residues pruned to eliminate duplicates Z: 21 24.087 2.014 0.490 0.871 1.000 0.650 CB 1.310 21 residues pruned to eliminate duplicates Z: 33 28.738 1.803 0.680 0.881 0.969 0.656 CB 1.253 47 residues pruned to eliminate duplicates Z: 16 24.438 1.891 0.784 0.889 1.000 0.733 CA 1.347 16 residues pruned to eliminate duplicates Z: 25 20.281 1.839 0.484 0.916 0.958 0.542 CB 1.118 25 residues pruned to eliminate duplicates Z: 25 31.680 1.891 0.839 0.931 0.958 0.500 CB 1.356 25 residues pruned to eliminate duplicates Z: 21 23.281 1.927 1.199 0.919 1.000 0.500 CB 0.865 21 residues pruned to eliminate duplicates Z: 11 18.305 1.911 0.602 0.879 1.000 0.900 CB 1.371 11 residues pruned to eliminate duplicates Z: 20 24.452 1.956 1.036 0.922 1.000 0.474 CB 0.991 20 residues pruned to eliminate duplicates Z: 18 22.615 1.849 0.802 0.886 0.941 0.765 CA 1.262 18 residues pruned to eliminate duplicates Z: 21 23.700 1.941 0.416 0.915 1.000 0.850 CB 1.363 21 residues pruned to eliminate duplicates Z: 20 27.166 2.068 0.661 0.805 0.895 0.579 CB 1.554 20 residues pruned to eliminate duplicates Z: 12 16.732 1.832 0.555 0.813 0.909 0.727 CA 1.483 11 residues pruned to eliminate duplicates Z: 18 19.980 1.960 0.457 0.880 0.882 0.765 CB 1.394 18 residues pruned to eliminate duplicates Z: 22 31.644 1.859 0.813 0.907 1.000 0.810 CB 1.455 22 residues pruned to eliminate duplicates Z: 26 35.764 1.896 0.733 0.919 1.000 0.720 CB 1.534 26 residues pruned to eliminate duplicates Z: 7 12.943 2.001 0.770 0.729 0.833 0.500 CB 1.457 7 residues pruned to eliminate duplicates Z: 21 33.017 2.004 0.926 0.908 0.900 0.400 CB 1.510 21 residues pruned to eliminate duplicates Z: 26 22.734 1.932 0.431 0.666 0.960 0.720 CB 1.469 26 residues pruned to eliminate duplicates Z: 21 25.223 1.888 0.637 0.868 1.000 0.850 CA 1.334 21 residues pruned to eliminate duplicates Z: 11 17.074 1.807 0.688 0.857 0.900 0.700 CB 1.450 11 residues pruned to eliminate duplicates Z: 26 32.253 1.878 1.089 0.895 0.920 0.400 CB 1.281 26 residues pruned to eliminate duplicates Z: 22 19.768 1.816 0.369 0.866 1.000 0.714 CA 1.270 22 residues pruned to eliminate duplicates Z: 22 27.423 1.942 0.723 0.867 0.952 0.571 CB 1.374 22 residues pruned to eliminate duplicates Z: 18 22.034 1.814 0.558 0.916 0.941 0.647 CB 1.419 17 residues pruned to eliminate duplicates Z: 22 19.096 2.001 0.378 0.683 0.857 0.429 CB 1.492 22 residues pruned to eliminate duplicates Z: 21 24.429 1.868 0.929 0.873 0.900 0.500 CB 1.227 21 residues pruned to eliminate duplicates Z: 19 20.900 1.923 0.206 0.895 1.000 0.778 CA 1.522 20 residues pruned to eliminate duplicates Z: 20 18.070 1.806 0.932 0.809 0.842 0.421 CB 1.077 20 residues pruned to eliminate duplicates Z: 7 11.889 1.596 0.640 0.873 1.000 1.000 N 1.351 7 residues pruned to eliminate duplicates Z: 22 27.459 1.934 0.654 0.882 0.952 0.667 CB 1.424 22 residues pruned to eliminate duplicates Z: 19 18.756 1.857 0.660 0.912 0.944 0.667 CB 1.076 19 residues pruned to eliminate duplicates Z: 26 21.494 1.777 0.597 0.887 0.920 0.560 CB 1.187 26 residues pruned to eliminate duplicates Z: 14 13.779 1.788 0.849 0.777 0.846 0.692 CA 1.070 14 residues pruned to eliminate duplicates Z: 23 23.340 1.838 0.716 0.828 0.955 0.864 CA 1.244 21 residues pruned to eliminate duplicates Z: 6 10.522 2.017 0.372 0.799 1.000 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 11 13.471 1.901 0.393 0.886 1.000 0.700 CB 1.161 11 residues pruned to eliminate duplicates Z: 22 20.593 1.915 0.450 0.856 0.905 0.524 CB 1.319 22 residues pruned to eliminate duplicates Z: 37 21.612 1.922 0.458 0.570 0.833 0.694 CB 1.442 37 residues pruned to eliminate duplicates Z: 9 9.479 1.841 0.476 0.290 1.000 0.500 CB 1.560 Z: 21 27.778 1.930 0.898 0.890 1.000 0.800 CA 1.220 23 residues pruned to eliminate duplicates Z: 21 22.339 1.855 0.676 0.828 1.000 0.600 CA 1.210 21 residues pruned to eliminate duplicates Z: 6 7.041 1.767 0.492 0.767 0.800 0.600 CA 1.178 6 residues pruned to eliminate duplicates Z: 7 4.891 1.684 0.312 0.828 0.833 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 12 4.007 1.395 0.181 0.403 0.818 0.364 CB 0.993 Z: 23 26.358 1.892 0.661 0.843 0.909 0.727 CB 1.464 23 residues pruned to eliminate duplicates Z: 24 26.919 1.876 0.745 0.905 0.957 0.391 CB 1.277 24 residues pruned to eliminate duplicates Z: 17 26.330 1.905 0.898 0.915 0.938 0.562 CB 1.372 17 residues pruned to eliminate duplicates Z: 74 30.791 1.917 0.611 0.599 0.863 0.548 CB 1.230 66 residues pruned to eliminate duplicates Z: 7 10.266 1.851 0.674 0.849 1.000 0.833 CB 1.003 7 residues pruned to eliminate duplicates Z: 13 8.017 1.646 0.329 0.856 1.000 0.500 CB 0.780 13 residues pruned to eliminate duplicates Z: 20 18.104 1.835 0.386 0.911 1.000 0.842 CB 1.157 20 residues pruned to eliminate duplicates Z: 22 23.755 1.903 0.379 0.916 1.000 0.667 CB 1.396 22 residues pruned to eliminate duplicates Z: 16 19.864 1.798 0.886 0.893 0.867 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 19 24.424 1.956 1.037 0.918 0.889 0.722 CB 1.146 19 residues pruned to eliminate duplicates Z: 21 29.789 1.945 0.543 0.897 1.000 0.750 CA 1.589 21 residues pruned to eliminate duplicates Z: 22 26.502 1.989 0.579 0.847 0.952 0.810 CB 1.435 22 residues pruned to eliminate duplicates Z: 6 10.067 1.789 0.256 0.842 1.000 0.800 CB 1.493 6 residues pruned to eliminate duplicates Z: 20 29.008 1.961 0.816 0.857 1.000 0.526 CA 1.377 20 residues pruned to eliminate duplicates Z: 7 7.175 1.695 0.286 0.681 0.833 0.500 CA 1.366 Z: 38 21.683 1.856 0.631 0.608 0.919 0.486 CB 1.157 38 residues pruned to eliminate duplicates Z: 52 30.861 1.956 0.572 0.683 0.902 0.412 CB 1.317 45 residues pruned to eliminate duplicates Z: 47 25.822 1.817 0.680 0.768 0.891 0.565 CB 1.104 47 residues pruned to eliminate duplicates Z: 7 7.187 1.696 0.065 0.839 1.000 0.833 N 1.213 7 residues pruned to eliminate duplicates Z: 21 22.259 1.887 0.702 0.861 1.000 0.700 CA 1.139 21 residues pruned to eliminate duplicates Z: 12 18.085 1.844 0.882 0.895 0.909 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 18 19.464 2.034 0.588 0.805 0.824 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 13 18.637 1.908 0.589 0.795 1.000 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 22 22.267 1.976 0.643 0.814 0.952 0.857 CB 1.196 22 residues pruned to eliminate duplicates Z: 21 24.922 1.901 0.663 0.914 0.950 0.800 CA 1.312 21 residues pruned to eliminate duplicates Z: 15 21.989 1.938 0.589 0.858 0.929 0.500 CB 1.514 15 residues pruned to eliminate duplicates Z: 22 18.897 1.882 0.402 0.918 0.905 0.714 CB 1.218 22 residues pruned to eliminate duplicates Z: 19 19.089 1.932 0.503 0.672 0.944 0.778 CA 1.400 28 residues pruned to eliminate duplicates Z: 14 18.954 1.904 0.423 0.868 1.000 0.769 CA 1.418 14 residues pruned to eliminate duplicates Z: 6 4.366 1.317 0.744 0.555 0.800 0.000 CA 1.007 6 residues pruned to eliminate duplicates Z: 6 9.454 1.910 0.311 0.849 1.000 1.000 CB 1.251 6 residues pruned to eliminate duplicates Z: 7 6.928 1.897 0.092 0.819 0.833 0.667 CB 1.242 7 residues pruned to eliminate duplicates 7 1.844 1.160 0.391 0.242 0.833 0.667 N 0.754 ? Z: 21 22.604 1.924 0.278 0.916 0.950 0.900 CA 1.528 21 residues pruned to eliminate duplicates Z: 65 27.991 1.892 0.496 0.642 0.891 0.578 CB 1.215 65 residues pruned to eliminate duplicates Z: 25 31.512 1.897 0.794 0.896 1.000 0.917 CA 1.354 25 residues pruned to eliminate duplicates Z: 25 32.745 1.881 0.830 0.902 0.958 0.583 CB 1.446 25 residues pruned to eliminate duplicates Z: 19 23.709 1.846 0.488 0.898 0.944 0.667 CB 1.540 20 residues pruned to eliminate duplicates Z: 11 15.462 1.992 0.513 0.818 0.900 0.800 CB 1.368 11 residues pruned to eliminate duplicates Z: 20 25.506 1.873 0.804 0.929 0.947 0.421 CB 1.279 20 residues pruned to eliminate duplicates Z: 10 18.891 1.957 0.561 0.906 1.000 0.778 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 21.399 1.755 0.772 0.882 1.000 0.500 CB 1.575 11 residues pruned to eliminate duplicates Z: 39 28.330 1.870 0.666 0.826 0.921 0.816 CB 1.208 39 residues pruned to eliminate duplicates Z: 10 2.667 1.597 0.059 0.249 0.778 0.333 CB 0.902 10 residues pruned to eliminate duplicates Z: 34 29.099 2.003 0.594 0.752 0.939 0.576 CB 1.349 34 residues pruned to eliminate duplicates Z: 22 14.648 1.769 0.624 0.609 0.857 0.429 CB 1.170 21 residues pruned to eliminate duplicates Z: 8 8.318 1.857 0.483 0.619 0.857 0.571 CB 1.190 8 residues pruned to eliminate duplicates Z: 10 5.895 1.633 0.306 0.757 0.778 0.667 CB 0.942 10 residues pruned to eliminate duplicates Z: 16 14.725 1.764 0.546 0.693 0.800 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 11 11.751 1.708 0.376 0.834 0.900 0.800 O 1.316 11 residues pruned to eliminate duplicates Z: 21 16.151 1.823 0.659 0.872 0.850 0.300 CB 1.024 21 residues pruned to eliminate duplicates Z: 6 8.862 2.013 0.065 0.852 1.000 1.000 CB 1.366 6 residues pruned to eliminate duplicates Z: 25 19.451 1.856 0.605 0.919 0.875 0.333 CB 1.073 25 residues pruned to eliminate duplicates Z: 12 14.432 1.756 0.594 0.810 1.000 0.545 CA 1.186 12 residues pruned to eliminate duplicates Z: 20 23.443 1.904 0.763 0.924 0.895 0.737 CA 1.257 20 residues pruned to eliminate duplicates Z: 23 17.165 1.811 0.364 0.587 0.909 0.682 CB 1.499 23 residues pruned to eliminate duplicates Z: 12 23.522 2.010 0.848 0.861 1.000 0.727 CB 1.403 12 residues pruned to eliminate duplicates Z: 21 21.152 1.823 0.688 0.882 1.000 0.700 CA 1.113 21 residues pruned to eliminate duplicates Z: 14 12.794 2.023 0.343 0.551 1.000 0.615 CA 1.242 21 residues pruned to eliminate duplicates Z: 7 4.286 1.403 0.076 0.582 1.000 0.333 C 1.071 Z: 17 12.728 1.718 0.533 0.628 0.812 0.750 CB 1.318 17 residues pruned to eliminate duplicates Z: 12 9.614 1.526 0.470 0.829 0.909 0.818 CA 1.069 12 residues pruned to eliminate duplicates Z: 16 17.293 1.896 0.812 0.836 0.867 0.600 CB 1.122 16 residues pruned to eliminate duplicates Z: 33 19.057 1.842 0.376 0.580 0.844 0.500 CB 1.459 33 residues pruned to eliminate duplicates Z: 26 22.199 1.798 0.491 0.901 0.960 0.920 CA 1.231 26 residues pruned to eliminate duplicates Z: 9 10.501 1.592 0.629 0.889 1.000 0.875 CB 1.030 8 residues pruned to eliminate duplicates Z: 16 14.592 1.985 0.263 0.863 1.000 0.867 CB 1.102 16 residues pruned to eliminate duplicates Z: 21 20.177 1.874 0.474 0.900 1.000 0.800 CB 1.167 21 residues pruned to eliminate duplicates Z: 23 23.903 1.784 0.715 0.870 1.000 0.818 CA 1.215 23 residues pruned to eliminate duplicates Z: 10 10.809 1.816 0.488 0.848 0.889 0.444 CA 1.113 10 residues pruned to eliminate duplicates Z: 9 11.684 1.864 0.216 0.839 1.000 0.750 CA 1.361 9 residues pruned to eliminate duplicates Z: 12 11.498 1.915 0.548 0.613 0.727 0.182 CA 1.445 12 residues pruned to eliminate duplicates Z: 27 23.546 1.833 0.436 0.806 0.923 0.808 CB 1.455 27 residues pruned to eliminate duplicates Z: 21 27.243 1.931 0.542 0.898 0.950 0.850 CB 1.540 21 residues pruned to eliminate duplicates Z: 13 13.139 1.716 0.758 0.843 0.917 0.750 CB 1.022 13 residues pruned to eliminate duplicates Z: 22 25.325 1.952 0.590 0.898 0.905 0.714 CB 1.409 22 residues pruned to eliminate duplicates Z: 22 24.633 1.821 0.651 0.874 0.905 0.381 CB 1.439 21 residues pruned to eliminate duplicates Z: 25 32.539 1.929 0.650 0.942 1.000 0.875 CB 1.446 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 15.792 1.802 0.552 0.802 1.000 0.700 CA 1.371 11 residues pruned to eliminate duplicates Z: 21 12.108 1.853 0.432 0.563 0.850 0.650 CB 1.129 21 residues pruned to eliminate duplicates Z: 38 30.184 1.987 0.464 0.781 0.946 0.730 CB 1.408 38 residues pruned to eliminate duplicates Z: 40 28.011 1.941 0.533 0.715 0.897 0.615 CB 1.383 40 residues pruned to eliminate duplicates Z: 38 22.464 1.841 0.582 0.594 0.973 0.568 CA 1.191 44 residues pruned to eliminate duplicates Z: 11 16.379 1.860 0.722 0.821 0.900 0.300 CA 1.360 11 residues pruned to eliminate duplicates Z: 46 32.989 1.916 0.631 0.723 0.911 0.578 CB 1.412 45 residues pruned to eliminate duplicates Z: 12 20.687 1.974 0.541 0.830 1.000 0.455 CA 1.542 12 residues pruned to eliminate duplicates Z: 42 29.953 1.910 0.572 0.712 0.902 0.585 CB 1.424 42 residues pruned to eliminate duplicates Z: 32 25.344 1.962 0.610 0.693 0.903 0.677 CB 1.337 32 residues pruned to eliminate duplicates Z: 28 15.269 1.802 0.614 0.598 0.778 0.481 CB 1.183 28 residues pruned to eliminate duplicates Z: 50 33.122 1.951 0.455 0.700 0.959 0.531 CB 1.448 50 residues pruned to eliminate duplicates Z: 29 20.042 1.923 0.438 0.696 0.964 0.536 CB 1.187 29 residues pruned to eliminate duplicates Z: 21 17.347 1.810 0.537 0.682 0.900 0.400 CB 1.311 21 residues pruned to eliminate duplicates Z: 21 14.769 1.805 0.496 0.647 0.800 0.350 CA 1.333 21 residues pruned to eliminate duplicates Z: 10 10.363 1.746 0.353 0.686 0.889 0.667 CA 1.386 10 residues pruned to eliminate duplicates Z: 22 27.882 2.005 0.459 0.888 1.000 0.714 CB 1.499 22 residues pruned to eliminate duplicates Z: 24 25.116 1.956 0.576 0.770 0.913 0.739 CB 1.466 24 residues pruned to eliminate duplicates Z: 23 27.915 2.009 0.648 0.819 0.955 0.591 CB 1.428 23 residues pruned to eliminate duplicates Z: 22 26.243 2.000 0.516 0.873 0.952 0.667 CB 1.445 22 residues pruned to eliminate duplicates Z: 22 27.506 2.014 0.511 0.842 0.952 0.619 CB 1.544 22 residues pruned to eliminate duplicates Z: 25 22.298 1.932 0.466 0.769 0.917 0.625 CB 1.381 25 residues pruned to eliminate duplicates Z: 22 27.143 2.040 0.575 0.847 0.905 0.667 CB 1.512 22 residues pruned to eliminate duplicates Z: 23 24.497 1.989 0.598 0.804 0.909 0.591 CB 1.387 23 residues pruned to eliminate duplicates Z: 22 25.627 2.067 0.514 0.751 0.952 0.476 CB 1.501 22 residues pruned to eliminate duplicates Z: 21 32.828 2.088 0.703 0.858 0.950 0.750 CB 1.600 21 residues pruned to eliminate duplicates Z: 24 25.094 1.971 0.521 0.793 0.913 0.565 CB 1.478 24 residues pruned to eliminate duplicates Z: 24 26.214 1.943 0.672 0.770 0.957 0.565 CB 1.385 24 residues pruned to eliminate duplicates Z: 25 23.810 1.926 0.728 0.761 0.958 0.500 CB 1.208 25 residues pruned to eliminate duplicates Z: 26 25.468 1.859 0.684 0.763 0.960 0.440 CB 1.342 21 residues pruned to eliminate duplicates Z: 22 31.108 1.994 0.674 0.889 1.000 0.524 CB 1.464 22 residues pruned to eliminate duplicates Z: 24 27.225 1.967 0.628 0.802 0.957 0.478 CB 1.423 24 residues pruned to eliminate duplicates Z: 22 26.655 2.026 0.648 0.851 0.905 0.667 CB 1.425 22 residues pruned to eliminate duplicates Z: 23 28.242 1.969 0.592 0.837 1.000 0.727 CB 1.437 23 residues pruned to eliminate duplicates Z: 7 4.148 1.652 0.462 0.358 0.667 0.500 N 1.225 Z: 6 7.268 1.754 -0.067 0.863 1.000 1.000 CA 1.458 6 residues pruned to eliminate duplicates Z: 14 7.773 1.555 0.485 0.603 0.769 0.538 CB 1.100 15 residues pruned to eliminate duplicates Z: 6 9.221 1.742 0.139 0.833 1.000 0.600 N 1.560 6 residues pruned to eliminate duplicates Z: 10 9.273 1.682 0.398 0.618 0.889 0.667 CB 1.323 10 residues pruned to eliminate duplicates Z: 12 15.960 1.916 0.545 0.664 0.909 0.545 CB 1.536 12 residues pruned to eliminate duplicates Z: 11 9.103 1.774 0.465 0.515 0.800 0.600 CA 1.365 11 residues pruned to eliminate duplicates Z: 15 14.178 1.688 0.426 0.655 1.000 0.571 CB 1.363 14 residues pruned to eliminate duplicates Z: 20 18.493 1.791 0.356 0.870 1.000 0.632 CB 1.275 20 residues pruned to eliminate duplicates Z: 11 17.484 1.948 0.502 0.785 1.000 0.700 CA 1.471 11 residues pruned to eliminate duplicates Z: 11 17.860 1.996 0.651 0.723 0.900 0.800 CA 1.556 11 residues pruned to eliminate duplicates Z: 10 17.231 1.948 0.551 0.797 1.000 0.667 CA 1.466 10 residues pruned to eliminate duplicates Z: 11 16.512 1.985 0.626 0.717 0.900 0.600 CB 1.478 11 residues pruned to eliminate duplicates Z: 12 16.972 1.897 0.663 0.768 1.000 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 19 20.422 1.884 0.548 0.900 1.000 0.667 CB 1.179 19 residues pruned to eliminate duplicates Z: 19 18.454 1.846 0.363 0.902 1.000 0.722 CB 1.233 19 residues pruned to eliminate duplicates Z: 8 9.075 1.761 0.180 0.883 1.000 1.000 CB 1.193 8 residues pruned to eliminate duplicates Z: 20 15.953 1.814 0.429 0.904 0.842 0.474 CB 1.195 20 residues pruned to eliminate duplicates Z: 13 7.829 1.774 0.411 0.497 0.667 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 19 16.901 1.859 0.398 0.869 0.944 0.389 CB 1.186 19 residues pruned to eliminate duplicates Z: 17 9.897 1.773 0.350 0.726 0.750 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 7 13.067 1.935 0.456 0.847 1.000 0.833 CB 1.406 7 residues pruned to eliminate duplicates Z: 8 7.179 1.779 0.183 0.646 1.000 0.571 CB 1.124 8 residues pruned to eliminate duplicates Z: 25 21.976 1.934 0.673 0.734 0.917 0.500 CB 1.226 25 residues pruned to eliminate duplicates Z: 9 6.403 1.686 0.821 0.303 0.750 0.375 CB 1.224 9 residues pruned to eliminate duplicates Z: 14 8.206 1.508 0.860 0.446 0.923 0.615 CA 0.930 14 residues pruned to eliminate duplicates Z: 30 19.314 1.845 0.359 0.760 0.931 0.793 CB 1.220 30 residues pruned to eliminate duplicates Z: 8 7.105 1.611 0.309 0.701 0.857 0.571 CA 1.237 Z: 12 11.490 1.720 0.676 0.867 1.000 0.909 CB 0.879 12 residues pruned to eliminate duplicates Z: 17 11.952 1.674 0.765 0.664 0.812 0.375 CB 1.069 17 residues pruned to eliminate duplicates Z: 15 15.272 1.731 0.802 0.777 0.929 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 18 10.820 1.672 0.591 0.646 0.824 0.588 CB 1.045 18 residues pruned to eliminate duplicates Z: 28 12.475 1.668 0.465 0.571 0.926 0.593 CB 0.990 28 residues pruned to eliminate duplicates Z: 15 5.781 1.463 0.262 0.321 0.929 0.500 CB 1.097 15 residues pruned to eliminate duplicates Z: 6 2.631 1.688 -0.247 0.355 0.800 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 15 5.286 1.711 0.173 0.396 0.929 0.429 CB 0.846 15 residues pruned to eliminate duplicates Z: 13 4.300 1.535 0.278 0.387 0.833 0.500 CB 0.856 13 residues pruned to eliminate duplicates Z: 20 19.938 1.918 0.661 0.850 0.947 0.737 CB 1.123 20 residues pruned to eliminate duplicates Z: 37 25.622 1.927 0.664 0.698 0.917 0.611 CB 1.213 37 residues pruned to eliminate duplicates Z: 47 24.206 1.929 0.374 0.651 0.913 0.587 CB 1.282 47 residues pruned to eliminate duplicates Z: 29 31.223 2.016 0.809 0.783 1.000 0.714 CB 1.261 29 residues pruned to eliminate duplicates Z: 32 21.426 1.922 0.550 0.658 0.935 0.419 CB 1.192 32 residues pruned to eliminate duplicates Z: 67 36.337 1.924 0.654 0.729 0.909 0.652 CB 1.257 67 residues pruned to eliminate duplicates Z: 27 30.166 2.018 0.889 0.766 0.923 0.538 CB 1.328 27 residues pruned to eliminate duplicates Z: 37 21.824 1.909 0.540 0.671 0.917 0.472 CB 1.153 37 residues pruned to eliminate duplicates Z: 28 27.234 2.013 0.896 0.789 0.889 0.593 CB 1.198 28 residues pruned to eliminate duplicates Z: 29 24.588 1.954 0.725 0.708 0.929 0.500 CB 1.229 29 residues pruned to eliminate duplicates Z: 31 22.736 1.925 0.743 0.689 0.933 0.400 CB 1.115 31 residues pruned to eliminate duplicates Z: 26 19.087 1.879 0.750 0.709 0.880 0.520 CB 1.091 26 residues pruned to eliminate duplicates Z: 33 24.166 1.925 0.599 0.654 0.906 0.719 CB 1.327 33 residues pruned to eliminate duplicates Z: 28 31.812 2.027 0.788 0.780 1.000 0.704 CB 1.320 28 residues pruned to eliminate duplicates Z: 38 26.749 1.935 0.601 0.665 1.000 0.595 CB 1.218 38 residues pruned to eliminate duplicates Z: 49 36.590 1.954 0.726 0.741 0.917 0.688 CB 1.376 49 residues pruned to eliminate duplicates Z: 33 23.937 1.899 0.580 0.702 0.969 0.562 CB 1.211 33 residues pruned to eliminate duplicates Z: 36 26.590 1.975 0.757 0.694 0.914 0.514 CB 1.186 36 residues pruned to eliminate duplicates Z: 29 26.624 1.947 0.807 0.755 0.929 0.643 CB 1.227 29 residues pruned to eliminate duplicates Z: 37 27.259 1.941 0.621 0.725 0.972 0.500 CB 1.212 37 residues pruned to eliminate duplicates Z: 33 27.107 1.949 0.785 0.687 0.938 0.531 CB 1.238 33 residues pruned to eliminate duplicates Z: 39 30.248 1.940 0.667 0.748 0.947 0.737 CB 1.283 39 residues pruned to eliminate duplicates Z: 39 26.908 1.928 0.706 0.665 0.895 0.632 CB 1.273 39 residues pruned to eliminate duplicates Z: 32 24.685 1.933 0.608 0.709 0.968 0.613 CB 1.219 32 residues pruned to eliminate duplicates Z: 28 28.894 2.005 0.883 0.757 0.926 0.556 CB 1.265 28 residues pruned to eliminate duplicates Z: 27 32.739 2.046 0.858 0.801 0.962 0.538 CB 1.350 27 residues pruned to eliminate duplicates Z: 36 25.979 1.915 0.806 0.704 0.886 0.400 CB 1.191 36 residues pruned to eliminate duplicates Z: 31 29.171 1.928 0.918 0.777 0.933 0.467 CB 1.208 31 residues pruned to eliminate duplicates Z: 35 28.708 1.952 0.650 0.790 0.941 0.706 CB 1.259 35 residues pruned to eliminate duplicates Z: 28 34.719 2.030 0.796 0.809 1.000 0.741 CB 1.400 28 residues pruned to eliminate duplicates Z: 28 21.418 1.922 0.863 0.751 0.815 0.667 CB 1.129 28 residues pruned to eliminate duplicates Z: 51 27.703 1.840 0.691 0.684 0.880 0.580 CB 1.208 51 residues pruned to eliminate duplicates Z: 32 30.831 1.967 0.759 0.754 0.935 0.645 CB 1.364 32 residues pruned to eliminate duplicates Z: 11 7.020 1.935 0.699 0.297 0.700 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 67 37.153 1.913 0.510 0.728 0.970 0.697 CB 1.330 67 residues pruned to eliminate duplicates Z: 50 30.543 1.902 0.651 0.608 0.918 0.551 CB 1.365 50 residues pruned to eliminate duplicates Z: 58 29.858 1.910 0.497 0.638 0.930 0.596 CB 1.307 58 residues pruned to eliminate duplicates Z: 30 21.824 1.900 0.519 0.544 0.897 0.724 CA 1.501 30 residues pruned to eliminate duplicates Z: 17 13.665 1.960 0.264 0.625 0.875 0.812 CB 1.402 17 residues pruned to eliminate duplicates Z: 23 10.670 1.851 0.159 0.457 0.864 0.727 CB 1.284 23 residues pruned to eliminate duplicates Z: 48 28.742 1.919 0.641 0.669 0.936 0.532 CB 1.216 48 residues pruned to eliminate duplicates Z: 54 28.064 1.849 0.495 0.717 0.906 0.679 CB 1.266 55 residues pruned to eliminate duplicates Z: 24 22.070 1.834 0.354 0.912 1.000 0.696 CB 1.312 24 residues pruned to eliminate duplicates Z: 23 20.577 1.850 0.464 0.755 0.955 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 50 41.617 1.983 0.790 0.805 0.939 0.592 CB 1.368 50 residues pruned to eliminate duplicates Z: 23 24.603 1.885 0.515 0.738 1.000 0.591 CA 1.483 23 residues pruned to eliminate duplicates Z: 18 20.433 1.908 0.414 0.759 1.000 0.588 CB 1.460 18 residues pruned to eliminate duplicates Z: 52 31.105 1.931 0.657 0.719 0.863 0.529 CB 1.294 52 residues pruned to eliminate duplicates Z: 69 40.384 1.925 0.600 0.738 0.971 0.647 CB 1.324 68 residues pruned to eliminate duplicates Z: 24 22.795 1.867 0.408 0.905 0.957 0.783 CB 1.345 24 residues pruned to eliminate duplicates Z: 21 25.679 1.985 0.531 0.799 1.000 0.850 CB 1.453 21 residues pruned to eliminate duplicates Z: 38 25.519 1.861 0.572 0.670 0.892 0.622 CB 1.374 38 residues pruned to eliminate duplicates Z: 27 24.199 1.882 0.633 0.781 0.923 0.462 CB 1.306 27 residues pruned to eliminate duplicates Z: 24 25.041 1.891 0.600 0.919 0.957 0.435 CB 1.272 25 residues pruned to eliminate duplicates Z: 24 25.974 1.819 0.869 0.899 1.000 0.478 CB 1.139 23 residues pruned to eliminate duplicates Z: 25 24.940 1.834 0.608 0.920 0.958 0.542 CB 1.268 25 residues pruned to eliminate duplicates Z: 23 24.160 1.918 0.644 0.866 0.955 0.364 CB 1.253 23 residues pruned to eliminate duplicates Z: 14 15.429 1.844 0.505 0.834 0.923 0.615 CB 1.252 14 residues pruned to eliminate duplicates Z: 23 24.114 1.894 0.866 0.883 0.955 0.364 CB 1.102 23 residues pruned to eliminate duplicates Z: 11 8.949 1.688 0.432 0.855 0.900 0.600 CB 0.960 11 residues pruned to eliminate duplicates Z: 16 17.983 2.024 0.242 0.827 0.867 0.800 CA 1.606 17 residues pruned to eliminate duplicates Z: 22 21.502 1.865 0.314 0.871 1.000 0.905 CA 1.397 22 residues pruned to eliminate duplicates Z: 16 12.216 1.729 0.477 0.604 0.933 0.467 CB 1.199 16 residues pruned to eliminate duplicates Z: 18 27.460 1.925 0.707 0.805 1.000 0.588 CB 1.553 18 residues pruned to eliminate duplicates Z: 19 20.802 1.896 0.465 0.841 0.889 0.500 CB 1.481 19 residues pruned to eliminate duplicates Z: 14 13.394 1.856 0.350 0.521 1.000 0.462 CB 1.451 14 residues pruned to eliminate duplicates Z: 16 20.957 1.934 0.373 0.896 1.000 0.733 CA 1.459 16 residues pruned to eliminate duplicates Z: 17 21.863 1.954 0.404 0.784 0.938 0.438 CB 1.656 17 residues pruned to eliminate duplicates Z: 15 21.737 1.897 0.541 0.852 0.929 0.571 CB 1.583 15 residues pruned to eliminate duplicates Z: 15 12.400 1.770 0.511 0.497 0.857 0.357 CA 1.451 15 residues pruned to eliminate duplicates Z: 18 17.822 1.744 0.523 0.691 0.941 0.647 CA 1.451 18 residues pruned to eliminate duplicates Z: 24 28.206 1.864 0.672 0.770 1.000 0.522 CB 1.486 24 residues pruned to eliminate duplicates Z: 18 17.661 1.784 0.652 0.703 0.882 0.647 CB 1.370 18 residues pruned to eliminate duplicates Z: 25 22.673 1.878 0.435 0.693 0.917 0.667 CB 1.571 25 residues pruned to eliminate duplicates Z: 20 20.473 1.952 0.392 0.785 0.895 0.579 CB 1.504 20 residues pruned to eliminate duplicates Z: 15 22.213 1.985 0.598 0.850 0.857 0.571 CB 1.617 15 residues pruned to eliminate duplicates Z: 18 18.153 1.844 0.463 0.673 0.941 0.588 N 1.478 18 residues pruned to eliminate duplicates Z: 16 22.887 1.964 0.659 0.818 0.933 0.533 CA 1.475 16 residues pruned to eliminate duplicates Z: 26 25.998 1.873 0.588 0.765 0.960 0.520 CB 1.440 24 residues pruned to eliminate duplicates Z: 16 24.617 1.898 0.635 0.878 1.000 0.600 CB 1.486 16 residues pruned to eliminate duplicates Z: 27 17.745 1.773 0.544 0.724 0.846 0.615 CB 1.227 27 residues pruned to eliminate duplicates Z: 25 22.243 1.904 0.480 0.795 0.875 0.625 CB 1.421 25 residues pruned to eliminate duplicates Z: 16 9.688 1.785 0.713 0.488 0.733 0.533 CA 1.130 16 residues pruned to eliminate duplicates Z: 26 15.675 1.808 0.517 0.587 0.840 0.520 CA 1.252 26 residues pruned to eliminate duplicates Z: 24 23.020 1.882 0.679 0.706 0.913 0.435 CA 1.379 24 residues pruned to eliminate duplicates Z: 59 37.828 1.955 0.520 0.783 0.914 0.655 CB 1.426 59 residues pruned to eliminate duplicates Z: 60 40.377 1.939 0.562 0.764 0.949 0.661 CB 1.446 60 residues pruned to eliminate duplicates Z: 23 24.986 1.897 0.749 0.763 0.955 0.500 CA 1.332 23 residues pruned to eliminate duplicates Z: 24 22.390 1.874 0.733 0.732 0.957 0.565 CA 1.220 22 residues pruned to eliminate duplicates Z: 21 23.308 1.916 0.923 0.824 0.950 0.900 CA 1.125 23 residues pruned to eliminate duplicates Z: 21 23.331 1.930 0.733 0.872 1.000 0.700 CA 1.137 21 residues pruned to eliminate duplicates Z: 17 18.229 1.858 0.731 0.756 0.875 0.688 CA 1.289 17 residues pruned to eliminate duplicates Z: 24 16.670 1.838 0.543 0.717 0.870 0.783 CA 1.158 24 residues pruned to eliminate duplicates Z: 22 21.700 1.945 0.643 0.758 0.952 0.571 CA 1.237 22 residues pruned to eliminate duplicates Z: 22 20.185 1.929 0.550 0.775 1.000 0.905 CA 1.155 22 residues pruned to eliminate duplicates Z: 16 21.433 2.004 0.737 0.869 1.000 1.000 CA 1.161 16 residues pruned to eliminate duplicates Z: 21 16.722 1.913 0.552 0.808 0.900 0.800 CA 1.070 21 residues pruned to eliminate duplicates Z: 23 24.345 1.923 0.867 0.750 0.909 0.682 CA 1.273 23 residues pruned to eliminate duplicates Z: 21 24.776 1.938 0.708 0.830 0.950 0.450 CA 1.325 21 residues pruned to eliminate duplicates Z: 7 8.803 1.946 0.529 0.821 0.833 0.333 CB 1.097 Z: 28 25.997 1.805 0.664 0.809 0.963 0.630 CB 1.322 35 residues pruned to eliminate duplicates Z: 21 27.365 1.982 0.562 0.911 0.950 0.800 CB 1.475 21 residues pruned to eliminate duplicates Z: 32 25.313 1.928 0.569 0.696 1.000 0.677 CB 1.256 32 residues pruned to eliminate duplicates Z: 45 30.627 1.870 0.586 0.690 0.955 0.500 CB 1.370 45 residues pruned to eliminate duplicates Z: 46 28.614 1.848 0.696 0.648 0.933 0.422 CB 1.270 46 residues pruned to eliminate duplicates Z: 35 31.502 1.963 0.554 0.778 0.971 0.647 CB 1.427 35 residues pruned to eliminate duplicates Z: 37 29.253 1.981 0.622 0.765 0.917 0.472 CB 1.308 37 residues pruned to eliminate duplicates Z: 60 42.466 1.956 0.688 0.764 0.966 0.627 CB 1.372 60 residues pruned to eliminate duplicates Z: 41 34.425 1.919 0.713 0.729 0.950 0.475 CB 1.418 41 residues pruned to eliminate duplicates Z: 20 31.241 2.031 0.762 0.931 1.000 0.368 CB 1.400 20 residues pruned to eliminate duplicates Z: 24 28.670 1.981 0.797 0.802 0.957 0.348 CB 1.348 24 residues pruned to eliminate duplicates Z: 21 29.336 1.989 0.875 0.921 0.900 0.350 CB 1.375 21 residues pruned to eliminate duplicates Z: 20 25.593 2.018 0.785 0.915 0.789 0.368 CB 1.459 20 residues pruned to eliminate duplicates Z: 23 24.585 1.926 0.780 0.834 0.864 0.318 CB 1.327 23 residues pruned to eliminate duplicates Z: 20 22.974 2.021 0.796 0.862 0.737 0.263 CB 1.447 20 residues pruned to eliminate duplicates Z: 23 20.312 1.904 0.705 0.799 0.773 0.364 CB 1.330 23 residues pruned to eliminate duplicates Z: 16 10.828 1.816 0.589 0.548 0.800 0.267 CB 1.155 16 residues pruned to eliminate duplicates Z: 36 26.710 1.992 0.548 0.686 0.914 0.457 CB 1.350 36 residues pruned to eliminate duplicates Z: 33 26.456 1.987 0.588 0.751 0.969 0.562 CB 1.223 33 residues pruned to eliminate duplicates Z: 23 15.240 1.966 0.274 0.607 0.864 0.500 CB 1.357 23 residues pruned to eliminate duplicates Z: 24 14.679 1.961 0.242 0.576 0.826 0.478 CB 1.414 24 residues pruned to eliminate duplicates Z: 34 15.871 1.889 0.420 0.527 0.788 0.394 CB 1.273 34 residues pruned to eliminate duplicates Z: 26 16.599 1.957 0.391 0.557 0.800 0.440 CB 1.441 26 residues pruned to eliminate duplicates Z: 55 26.469 1.912 0.494 0.631 0.852 0.407 CB 1.309 55 residues pruned to eliminate duplicates Z: 19 10.625 1.916 0.193 0.543 0.778 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 52 29.499 1.950 0.479 0.668 0.922 0.314 CB 1.331 52 residues pruned to eliminate duplicates Z: 35 25.801 1.960 0.685 0.736 0.853 0.441 CB 1.271 35 residues pruned to eliminate duplicates Z: 55 30.312 1.887 0.660 0.673 0.852 0.444 CB 1.318 55 residues pruned to eliminate duplicates Z: 27 17.296 1.917 0.481 0.559 0.846 0.346 CB 1.333 27 residues pruned to eliminate duplicates Z: 36 24.935 1.970 0.575 0.687 0.857 0.314 CB 1.335 36 residues pruned to eliminate duplicates Z: 58 36.321 1.974 0.539 0.745 0.895 0.579 CB 1.422 58 residues pruned to eliminate duplicates Z: 41 25.003 1.957 0.419 0.656 0.825 0.625 CA 1.493 41 residues pruned to eliminate duplicates Z: 74 36.464 1.960 0.546 0.685 0.863 0.452 CB 1.378 74 residues pruned to eliminate duplicates Z: 20 19.413 1.962 0.510 0.613 1.000 0.526 CA 1.350 20 residues pruned to eliminate duplicates Z: 26 20.407 1.918 0.362 0.668 0.920 0.560 CA 1.454 26 residues pruned to eliminate duplicates Z: 20 18.872 2.035 0.389 0.804 0.947 0.789 CA 1.240 20 residues pruned to eliminate duplicates Z: 23 14.775 1.825 0.495 0.547 0.864 0.591 CA 1.278 23 residues pruned to eliminate duplicates Z: 29 22.755 1.900 0.482 0.707 0.929 0.821 CA 1.362 29 residues pruned to eliminate duplicates Z: 56 37.242 1.987 0.475 0.729 0.927 0.582 CB 1.504 56 residues pruned to eliminate duplicates Z: 23 17.448 1.957 0.463 0.682 0.909 0.727 CA 1.209 23 residues pruned to eliminate duplicates Z: 22 16.063 1.963 0.374 0.711 0.905 0.762 CA 1.186 22 residues pruned to eliminate duplicates Z: 15 9.158 1.950 0.621 0.534 0.786 0.571 CA 0.953 15 residues pruned to eliminate duplicates Z: 25 22.252 1.933 0.505 0.720 0.917 0.667 CA 1.395 25 residues pruned to eliminate duplicates Z: 18 22.147 1.920 0.732 0.881 0.882 0.588 CB 1.325 18 residues pruned to eliminate duplicates Z: 24 21.941 1.951 0.482 0.793 1.000 0.652 CA 1.224 24 residues pruned to eliminate duplicates Z: 25 24.871 1.942 0.614 0.742 0.917 0.625 CA 1.422 25 residues pruned to eliminate duplicates Z: 14 17.752 1.817 0.854 0.817 0.923 0.615 N 1.202 14 residues pruned to eliminate duplicates Z: 24 25.056 1.869 0.780 0.814 0.870 0.522 CB 1.374 24 residues pruned to eliminate duplicates Z: 64 37.945 1.934 0.656 0.719 0.905 0.587 CB 1.353 56 residues pruned to eliminate duplicates Z: 26 34.953 1.871 1.015 0.907 0.960 0.760 CB 1.373 24 residues pruned to eliminate duplicates Z: 24 26.709 1.770 0.829 0.912 0.913 0.565 CB 1.334 24 residues pruned to eliminate duplicates Z: 15 14.455 1.767 0.939 0.828 0.929 0.500 CB 0.914 15 residues pruned to eliminate duplicates Z: 31 32.225 1.915 0.771 0.774 0.967 0.600 CB 1.408 31 residues pruned to eliminate duplicates Z: 18 18.370 1.743 0.752 0.821 0.882 0.765 CB 1.252 18 residues pruned to eliminate duplicates Z: 31 29.725 1.920 0.708 0.789 0.900 0.533 CB 1.427 31 residues pruned to eliminate duplicates Z: 31 30.462 1.898 0.622 0.796 0.933 0.600 CB 1.493 31 residues pruned to eliminate duplicates Z: 25 35.520 1.927 0.996 0.946 0.917 0.708 CB 1.422 25 residues pruned to eliminate duplicates Z: 55 34.370 1.933 0.672 0.706 0.889 0.556 CB 1.351 55 residues pruned to eliminate duplicates Z: 33 30.962 1.879 0.723 0.806 0.938 0.625 CB 1.381 33 residues pruned to eliminate duplicates Z: 21 21.623 1.781 1.007 0.729 0.900 0.450 CB 1.223 21 residues pruned to eliminate duplicates Z: 11 13.268 1.610 0.725 0.654 1.000 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 63 38.180 1.932 0.732 0.712 0.871 0.387 CB 1.372 63 residues pruned to eliminate duplicates 246 residues left after pruning, divided into chains as follows: A: 20 B: 94 C: 132 CC for partial structure against native data = 34.17 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.427, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.761 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1122 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 21.920 1.891 0.388 0.819 1.000 0.789 CB 1.452 B: 20 29.832 2.001 0.733 0.892 0.947 0.684 CB 1.496 20 residues pruned to eliminate duplicates C: 29 21.810 1.859 0.599 0.773 0.929 0.607 CA 1.174 D: 20 25.712 2.013 0.494 0.831 1.000 0.684 CB 1.474 E: 21 21.916 1.935 0.537 0.834 0.950 0.750 CA 1.300 21 residues pruned to eliminate duplicates F: 20 23.540 1.991 0.450 0.841 0.947 0.579 CB 1.473 20 residues pruned to eliminate duplicates G: 21 20.929 1.932 0.408 0.821 0.900 0.800 CB 1.447 21 residues pruned to eliminate duplicates H: 21 19.180 1.876 0.296 0.812 0.900 0.850 CB 1.494 21 residues pruned to eliminate duplicates I: 21 31.526 1.974 0.669 0.909 1.000 0.900 CB 1.518 20 residues pruned to eliminate duplicates J: 24 25.386 1.917 0.873 0.906 0.826 0.391 CB 1.270 K: 21 32.954 2.001 0.926 0.906 0.950 0.500 CB 1.432 21 residues pruned to eliminate duplicates L: 7 6.393 1.936 0.072 0.840 1.000 1.000 CB 0.939 M: 13 19.144 1.937 1.115 0.843 1.000 0.667 CB 1.005 N: 20 15.830 1.751 0.280 0.845 0.947 0.684 CB 1.272 O: 21 25.842 1.920 0.624 0.895 0.900 0.650 CB 1.477 21 residues pruned to eliminate duplicates P: 12 16.833 2.034 0.322 0.865 1.000 0.818 CB 1.383 12 residues pruned to eliminate duplicates Q: 21 31.546 1.987 0.609 0.913 1.000 0.900 CB 1.561 21 residues pruned to eliminate duplicates R: 21 22.285 1.833 0.410 0.906 1.000 0.800 CA 1.372 20 residues pruned to eliminate duplicates S: 21 18.218 1.826 0.273 0.862 1.000 0.750 CB 1.287 21 residues pruned to eliminate duplicates T: 25 35.895 1.960 0.898 0.922 0.958 0.583 CB 1.445 24 residues pruned to eliminate duplicates U: 23 18.849 1.915 0.157 0.919 0.955 0.864 CB 1.339 V: 24 29.907 1.969 0.497 0.933 1.000 0.739 CB 1.476 24 residues pruned to eliminate duplicates W: 21 21.061 1.902 0.394 0.901 0.950 0.800 CB 1.334 23 residues pruned to eliminate duplicates X: 20 17.429 1.882 0.357 0.808 0.947 0.632 CB 1.263 20 residues pruned to eliminate duplicates Y: 10 11.544 1.731 0.347 0.894 1.000 0.889 CB 1.184 5 residues pruned to eliminate duplicates Z: 21 28.113 1.995 0.591 0.864 1.000 0.500 CB 1.452 21 residues pruned to eliminate duplicates Z: 24 19.161 1.880 0.226 0.878 0.913 0.696 CB 1.377 24 residues pruned to eliminate duplicates Z: 25 23.027 1.878 0.348 0.896 0.958 0.875 CB 1.388 24 residues pruned to eliminate duplicates Z: 10 11.686 1.753 0.369 0.812 0.889 0.667 O 1.391 Z: 18 19.317 1.893 0.512 0.875 1.000 0.706 CB 1.191 18 residues pruned to eliminate duplicates Z: 20 25.093 2.030 0.330 0.852 1.000 0.842 CB 1.577 20 residues pruned to eliminate duplicates Z: 21 34.891 1.989 0.869 0.913 1.000 0.650 CB 1.485 21 residues pruned to eliminate duplicates Z: 26 21.107 1.845 0.225 0.915 0.960 0.920 CB 1.375 26 residues pruned to eliminate duplicates Z: 25 23.758 1.924 0.311 0.907 0.958 0.875 CB 1.426 25 residues pruned to eliminate duplicates Z: 19 21.599 1.922 0.880 0.886 0.944 0.500 CB 1.076 13 residues pruned to eliminate duplicates Z: 21 23.279 1.868 0.326 0.905 1.000 0.750 CA 1.495 Z: 17 13.695 1.840 0.460 0.624 0.875 0.812 CA 1.295 10 residues pruned to eliminate duplicates Z: 19 33.839 1.997 0.839 0.898 0.944 0.444 CB 1.645 19 residues pruned to eliminate duplicates Z: 20 22.332 2.010 0.341 0.867 0.947 0.737 CB 1.468 20 residues pruned to eliminate duplicates Z: 26 22.817 1.854 0.440 0.864 0.960 0.600 CB 1.306 26 residues pruned to eliminate duplicates Z: 8 9.669 1.780 0.378 0.871 0.857 0.571 CB 1.268 7 residues pruned to eliminate duplicates Z: 22 25.795 1.965 0.596 0.892 0.857 0.381 CB 1.504 22 residues pruned to eliminate duplicates Z: 8 5.510 1.751 0.299 0.842 0.714 0.714 CA 0.955 8 residues pruned to eliminate duplicates Z: 20 24.170 1.942 0.643 0.905 0.895 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 23 22.641 1.860 0.736 0.826 0.909 0.727 CA 1.240 24 residues pruned to eliminate duplicates Z: 10 9.093 1.698 0.362 0.874 0.889 0.778 CB 1.073 10 residues pruned to eliminate duplicates Z: 16 17.631 1.919 0.286 0.886 0.933 0.400 CB 1.426 16 residues pruned to eliminate duplicates Z: 26 30.061 1.981 0.900 0.809 0.960 0.640 CB 1.272 19 residues pruned to eliminate duplicates Z: 16 15.975 1.894 0.344 0.840 0.933 0.600 CB 1.296 15 residues pruned to eliminate duplicates Z: 20 25.898 1.973 0.706 0.863 0.895 0.684 CB 1.448 20 residues pruned to eliminate duplicates Z: 21 32.806 2.014 0.764 0.908 0.950 0.450 CB 1.544 21 residues pruned to eliminate duplicates Z: 25 25.494 1.951 0.412 0.885 0.958 0.750 CB 1.423 25 residues pruned to eliminate duplicates Z: 20 17.801 1.895 0.252 0.907 0.947 0.632 CB 1.291 20 residues pruned to eliminate duplicates Z: 8 11.649 1.709 0.564 0.741 1.000 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 14 13.607 1.938 1.074 0.873 0.846 0.385 CB 0.808 14 residues pruned to eliminate duplicates Z: 22 29.753 1.956 0.540 0.879 1.000 0.905 CA 1.563 22 residues pruned to eliminate duplicates Z: 6 6.011 1.677 0.328 0.836 1.000 0.400 CB 0.903 Z: 21 28.824 2.005 0.504 0.844 1.000 0.700 CB 1.591 21 residues pruned to eliminate duplicates Z: 21 21.023 1.864 0.307 0.910 0.950 0.800 CB 1.441 21 residues pruned to eliminate duplicates Z: 13 19.683 1.912 0.534 0.907 1.000 0.917 CB 1.377 11 residues pruned to eliminate duplicates Z: 26 23.997 1.930 0.562 0.797 0.960 0.760 CA 1.279 27 residues pruned to eliminate duplicates Z: 21 28.081 1.995 0.660 0.898 0.950 0.800 CB 1.428 21 residues pruned to eliminate duplicates Z: 25 29.242 1.973 0.557 0.916 0.958 0.750 CB 1.432 25 residues pruned to eliminate duplicates Z: 17 26.687 1.854 0.753 0.817 0.938 0.562 CA 1.663 17 residues pruned to eliminate duplicates Z: 19 19.258 1.878 0.587 0.914 0.944 0.611 CB 1.140 19 residues pruned to eliminate duplicates Z: 6 10.454 1.898 0.357 0.879 1.000 0.800 CB 1.316 6 residues pruned to eliminate duplicates Z: 21 27.009 1.939 0.576 0.886 0.950 0.800 CB 1.501 21 residues pruned to eliminate duplicates Z: 26 22.484 1.859 0.495 0.888 0.920 0.720 CB 1.267 26 residues pruned to eliminate duplicates Z: 7 10.169 1.926 0.680 0.754 0.833 0.667 CA 1.227 7 residues pruned to eliminate duplicates Z: 12 5.578 1.635 0.364 0.367 0.636 0.273 O 1.367 Z: 21 25.693 2.001 0.441 0.828 1.000 0.800 CB 1.501 21 residues pruned to eliminate duplicates Z: 20 24.550 1.938 0.443 0.896 1.000 0.842 CB 1.443 20 residues pruned to eliminate duplicates Z: 21 23.223 1.960 0.564 0.892 0.900 0.800 CB 1.352 21 residues pruned to eliminate duplicates Z: 27 23.060 1.796 0.651 0.878 0.846 0.385 CB 1.308 27 residues pruned to eliminate duplicates Z: 28 20.180 1.813 0.505 0.809 0.963 0.741 CA 1.129 28 residues pruned to eliminate duplicates Z: 21 21.010 1.849 0.477 0.898 0.950 0.900 CA 1.294 21 residues pruned to eliminate duplicates Z: 26 24.529 1.862 0.557 0.917 0.920 0.800 CB 1.299 27 residues pruned to eliminate duplicates Z: 21 19.029 1.886 0.547 0.873 0.850 0.600 CB 1.250 21 residues pruned to eliminate duplicates Z: 41 26.185 1.923 0.416 0.701 0.900 0.650 CB 1.407 32 residues pruned to eliminate duplicates Z: 18 23.385 2.044 0.613 0.862 0.882 0.588 CB 1.431 18 residues pruned to eliminate duplicates Z: 21 31.904 1.939 0.952 0.921 0.950 0.650 CB 1.396 21 residues pruned to eliminate duplicates Z: 25 28.108 1.900 0.622 0.888 0.917 0.792 CB 1.463 25 residues pruned to eliminate duplicates Z: 15 19.139 1.843 0.248 0.907 1.000 0.786 CB 1.580 15 residues pruned to eliminate duplicates Z: 7 7.842 1.579 0.281 0.836 1.000 0.667 CA 1.185 6 residues pruned to eliminate duplicates Z: 21 27.740 1.898 0.776 0.876 1.000 0.600 CB 1.338 21 residues pruned to eliminate duplicates Z: 22 30.119 1.941 0.800 0.921 0.952 0.810 CB 1.391 22 residues pruned to eliminate duplicates Z: 19 26.067 2.004 0.573 0.893 1.000 0.556 CB 1.399 19 residues pruned to eliminate duplicates Z: 19 15.034 1.905 0.934 0.896 0.889 0.611 CB 0.775 19 residues pruned to eliminate duplicates Z: 6 4.909 1.693 0.162 0.727 0.800 0.600 O 1.138 6 residues pruned to eliminate duplicates Z: 15 20.378 1.989 0.505 0.835 1.000 0.429 CB 1.362 15 residues pruned to eliminate duplicates Z: 8 9.626 1.551 0.744 0.801 1.000 0.714 CB 1.034 7 residues pruned to eliminate duplicates Z: 29 25.660 1.858 0.310 0.879 1.000 0.821 CB 1.445 31 residues pruned to eliminate duplicates Z: 25 32.430 1.889 0.730 0.908 0.958 0.667 CA 1.501 25 residues pruned to eliminate duplicates Z: 27 24.507 1.828 0.442 0.909 1.000 0.846 CB 1.294 27 residues pruned to eliminate duplicates Z: 20 25.689 1.948 0.389 0.898 0.947 0.947 CB 1.644 20 residues pruned to eliminate duplicates Z: 12 19.821 1.919 0.652 0.827 1.000 0.636 CB 1.421 16 residues pruned to eliminate duplicates Z: 9 7.954 1.841 0.433 0.876 1.000 1.000 CB 0.775 9 residues pruned to eliminate duplicates Z: 7 9.611 1.680 0.331 0.805 1.000 0.500 CA 1.344 7 residues pruned to eliminate duplicates Z: 7 15.418 2.133 0.823 0.792 1.000 0.833 CA 1.253 7 residues pruned to eliminate duplicates Z: 38 26.659 1.928 0.474 0.670 0.919 0.514 CB 1.434 38 residues pruned to eliminate duplicates Z: 20 31.595 1.996 0.903 0.870 0.947 0.684 CB 1.470 20 residues pruned to eliminate duplicates Z: 20 22.137 1.997 0.449 0.899 0.895 0.789 CA 1.402 20 residues pruned to eliminate duplicates Z: 23 25.554 1.842 0.480 0.916 0.955 0.636 CB 1.479 23 residues pruned to eliminate duplicates Z: 22 20.325 1.845 0.301 0.914 0.952 0.810 CB 1.372 22 residues pruned to eliminate duplicates Z: 13 16.260 1.826 0.622 0.902 1.000 1.000 CA 1.130 13 residues pruned to eliminate duplicates Z: 17 13.229 1.776 0.338 0.887 1.000 0.875 CB 1.004 17 residues pruned to eliminate duplicates Z: 10 7.153 1.666 0.536 0.347 0.889 0.222 CB 1.238 Z: 20 27.320 2.029 0.455 0.847 0.947 0.684 CB 1.664 21 residues pruned to eliminate duplicates Z: 20 17.612 1.835 0.448 0.848 0.947 0.316 CB 1.191 21 residues pruned to eliminate duplicates Z: 23 21.699 1.827 0.328 0.862 0.955 0.773 CB 1.467 23 residues pruned to eliminate duplicates Z: 21 27.084 1.985 0.434 0.895 1.000 0.800 CB 1.525 21 residues pruned to eliminate duplicates Z: 6 7.216 1.728 -0.034 0.849 1.000 1.000 N 1.433 6 residues pruned to eliminate duplicates Z: 29 28.115 1.955 0.368 0.810 1.000 0.893 CA 1.517 29 residues pruned to eliminate duplicates Z: 19 34.392 1.974 0.808 0.907 1.000 0.778 CB 1.613 19 residues pruned to eliminate duplicates Z: 12 14.938 1.918 0.389 0.894 1.000 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 27 19.635 1.876 0.663 0.683 0.923 0.577 CB 1.130 27 residues pruned to eliminate duplicates Z: 21 31.761 1.992 0.603 0.890 1.000 0.850 CB 1.600 21 residues pruned to eliminate duplicates Z: 26 23.846 1.902 0.577 0.772 0.920 0.680 CA 1.359 26 residues pruned to eliminate duplicates Z: 22 24.932 1.932 0.393 0.893 0.952 0.667 CA 1.524 22 residues pruned to eliminate duplicates Z: 23 21.502 1.903 0.409 0.902 1.000 0.636 CB 1.220 23 residues pruned to eliminate duplicates Z: 6 3.644 1.559 0.526 0.290 0.800 0.600 CA 1.084 Z: 11 12.612 1.587 1.024 0.664 0.800 0.500 CA 1.333 10 residues pruned to eliminate duplicates Z: 6 6.097 2.078 0.530 0.819 0.600 0.400 CB 1.084 7 residues pruned to eliminate duplicates Z: 25 30.779 1.972 0.700 0.912 0.958 0.750 CB 1.385 25 residues pruned to eliminate duplicates Z: 25 15.967 1.867 0.597 0.765 0.833 0.583 CB 1.037 25 residues pruned to eliminate duplicates Z: 28 29.647 1.873 0.797 0.801 0.963 0.593 CA 1.352 29 residues pruned to eliminate duplicates Z: 18 27.466 1.995 0.743 0.902 0.941 0.647 CB 1.452 18 residues pruned to eliminate duplicates Z: 12 8.714 1.771 0.423 0.855 0.727 0.455 CB 1.057 12 residues pruned to eliminate duplicates Z: 15 18.905 1.842 0.536 0.868 1.000 0.643 CA 1.306 15 residues pruned to eliminate duplicates Z: 7 8.967 1.948 0.487 0.602 0.833 0.667 CA 1.377 7 residues pruned to eliminate duplicates Z: 24 27.917 1.975 0.693 0.902 0.913 0.783 CB 1.359 24 residues pruned to eliminate duplicates Z: 28 25.115 1.864 0.568 0.786 0.963 0.667 CA 1.336 28 residues pruned to eliminate duplicates Z: 20 22.674 1.810 0.623 0.874 0.947 0.474 CB 1.360 20 residues pruned to eliminate duplicates Z: 11 16.527 1.930 0.618 0.906 1.000 1.000 CA 1.190 11 residues pruned to eliminate duplicates Z: 10 12.598 1.705 0.599 0.901 1.000 1.000 CB 1.099 10 residues pruned to eliminate duplicates Z: 10 15.396 1.842 0.461 0.834 1.000 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 22 19.811 1.906 0.327 0.813 0.952 0.810 CB 1.367 28 residues pruned to eliminate duplicates Z: 20 15.816 1.788 0.313 0.881 0.947 0.632 CB 1.181 20 residues pruned to eliminate duplicates Z: 14 19.006 1.989 0.886 0.892 0.923 0.692 CB 1.093 14 residues pruned to eliminate duplicates Z: 22 25.516 1.910 0.623 0.889 0.952 0.619 CB 1.358 22 residues pruned to eliminate duplicates Z: 7 9.918 1.658 0.474 0.695 1.000 0.667 CA 1.387 7 residues pruned to eliminate duplicates Z: 17 9.225 1.577 0.477 0.512 0.875 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 8 5.792 1.751 0.978 0.785 0.714 0.286 CB 0.689 8 residues pruned to eliminate duplicates Z: 6 6.120 1.624 0.348 0.712 1.000 0.800 CB 1.031 Z: 19 20.044 1.879 0.517 0.905 0.944 0.556 CB 1.249 16 residues pruned to eliminate duplicates Z: 22 24.840 1.880 0.406 0.886 1.000 0.762 CB 1.480 22 residues pruned to eliminate duplicates Z: 11 19.984 1.967 1.023 0.842 0.900 0.800 CA 1.315 11 residues pruned to eliminate duplicates Z: 8 6.035 1.555 0.287 0.804 0.857 0.429 CA 1.020 8 residues pruned to eliminate duplicates Z: 7 8.226 1.812 0.331 0.747 1.000 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 19 15.412 1.916 0.670 0.855 0.944 0.722 CB 0.887 19 residues pruned to eliminate duplicates Z: 13 15.972 2.014 0.357 0.641 0.917 0.750 CB 1.614 13 residues pruned to eliminate duplicates Z: 11 17.465 1.912 0.447 0.853 1.000 0.700 CB 1.476 11 residues pruned to eliminate duplicates Z: 25 24.538 1.942 0.860 0.819 0.833 0.417 CB 1.261 25 residues pruned to eliminate duplicates Z: 20 17.758 1.848 0.449 0.899 0.947 0.579 CB 1.149 20 residues pruned to eliminate duplicates Z: 12 12.906 1.802 0.327 0.784 1.000 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 20 21.178 1.908 0.502 0.872 0.947 0.632 CA 1.305 20 residues pruned to eliminate duplicates Z: 31 26.677 1.960 0.552 0.736 0.933 0.567 CB 1.388 26 residues pruned to eliminate duplicates Z: 21 24.501 1.923 0.597 0.872 1.000 0.900 CB 1.301 21 residues pruned to eliminate duplicates Z: 24 23.549 1.891 0.308 0.881 0.957 0.826 CB 1.504 24 residues pruned to eliminate duplicates Z: 10 10.009 1.871 0.842 0.891 0.889 0.444 CB 0.784 10 residues pruned to eliminate duplicates Z: 22 8.373 1.541 0.439 0.337 0.905 0.524 CB 1.088 6 residues pruned to eliminate duplicates Z: 19 13.944 1.859 0.450 0.915 0.944 0.667 CB 0.913 19 residues pruned to eliminate duplicates Z: 16 11.866 1.816 0.358 0.647 0.800 0.267 CB 1.354 16 residues pruned to eliminate duplicates Z: 18 23.093 2.032 0.938 0.710 0.824 0.765 CA 1.427 18 residues pruned to eliminate duplicates Z: 10 10.371 1.670 0.503 0.837 1.000 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 19 11.080 1.779 0.397 0.582 0.889 0.389 CB 1.092 19 residues pruned to eliminate duplicates Z: 8 9.747 1.783 0.745 0.817 0.714 0.571 CA 1.259 8 residues pruned to eliminate duplicates Z: 29 16.282 1.813 0.534 0.588 0.821 0.536 CB 1.239 36 residues pruned to eliminate duplicates Z: 10 14.114 1.871 0.520 0.873 1.000 0.778 CB 1.205 10 residues pruned to eliminate duplicates Z: 25 20.433 1.875 0.689 0.719 0.958 0.792 CA 1.128 25 residues pruned to eliminate duplicates Z: 28 18.884 1.808 0.521 0.694 0.963 0.519 CB 1.149 28 residues pruned to eliminate duplicates Z: 23 22.307 1.822 0.382 0.906 1.000 0.636 CB 1.343 23 residues pruned to eliminate duplicates Z: 20 22.414 1.879 0.483 0.851 1.000 0.263 CB 1.365 20 residues pruned to eliminate duplicates Z: 31 23.303 1.943 0.433 0.713 0.867 0.400 CB 1.454 31 residues pruned to eliminate duplicates Z: 30 25.321 1.920 0.673 0.778 1.000 0.655 CB 1.145 30 residues pruned to eliminate duplicates Z: 8 4.654 1.476 0.206 0.753 0.857 0.714 CB 0.920 Z: 6 3.616 1.544 0.382 0.298 1.000 0.800 C 0.949 Z: 14 14.367 1.930 0.559 0.826 0.692 0.462 CB 1.443 14 residues pruned to eliminate duplicates Z: 26 32.740 1.852 0.957 0.922 0.960 0.400 CB 1.324 26 residues pruned to eliminate duplicates Z: 21 22.240 1.956 0.574 0.886 1.000 0.900 CA 1.166 21 residues pruned to eliminate duplicates Z: 9 9.426 1.808 0.253 0.890 1.000 0.750 CB 1.058 9 residues pruned to eliminate duplicates Z: 7 8.872 1.660 0.721 0.526 1.000 0.833 CA 1.236 7 residues pruned to eliminate duplicates Z: 16 17.883 1.918 0.501 0.904 0.867 0.667 CB 1.318 16 residues pruned to eliminate duplicates Z: 24 21.271 1.917 0.833 0.756 0.870 0.478 CB 1.156 24 residues pruned to eliminate duplicates Z: 9 11.462 1.710 0.235 0.877 1.000 1.000 CA 1.394 9 residues pruned to eliminate duplicates Z: 34 20.549 1.821 0.615 0.588 0.818 0.576 CB 1.365 34 residues pruned to eliminate duplicates Z: 25 25.306 1.928 0.302 0.932 1.000 0.917 CA 1.437 25 residues pruned to eliminate duplicates Z: 6 12.293 1.939 0.454 0.748 1.000 0.600 CB 1.563 6 residues pruned to eliminate duplicates Z: 20 21.013 1.937 0.663 0.854 0.842 0.579 CA 1.313 19 residues pruned to eliminate duplicates 6 1.567 1.547 0.039 0.151 0.600 0.400 N 1.116 ? Z: 20 17.890 1.898 0.851 0.747 0.947 0.737 CB 0.989 20 residues pruned to eliminate duplicates Z: 25 27.918 1.938 0.800 0.904 0.875 0.333 CB 1.330 25 residues pruned to eliminate duplicates Z: 6 2.055 1.505 0.509 0.380 0.800 0.200 CA 0.575 Z: 8 3.445 1.505 0.536 0.377 0.714 0.429 N 0.899 Z: 7 5.765 1.759 -0.114 0.557 1.000 0.833 N 1.427 7 residues pruned to eliminate duplicates Z: 27 26.508 1.919 0.607 0.815 0.962 0.577 CA 1.333 27 residues pruned to eliminate duplicates 6 1.917 1.289 0.011 0.388 0.800 0.200 N 0.925 ? Z: 24 28.045 1.843 0.825 0.918 0.913 0.522 CB 1.343 24 residues pruned to eliminate duplicates Z: 25 24.604 1.889 0.434 0.898 1.000 0.875 CB 1.325 25 residues pruned to eliminate duplicates Z: 11 14.646 1.889 0.749 0.797 0.900 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 2.482 1.402 0.882 0.373 0.571 0.429 CB 0.713 8 residues pruned to eliminate duplicates Z: 6 5.233 1.618 0.176 0.816 1.000 0.800 N 0.935 6 residues pruned to eliminate duplicates Z: 11 11.778 1.765 0.709 0.829 1.000 0.600 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 3.516 1.301 0.464 0.500 0.833 0.500 N 0.904 Z: 6 9.953 1.723 0.440 0.760 1.000 0.600 CB 1.424 6 residues pruned to eliminate duplicates Z: 6 3.417 1.569 0.155 0.765 0.800 0.400 CB 0.833 Z: 21 17.497 1.789 0.421 0.899 0.950 0.550 CB 1.158 21 residues pruned to eliminate duplicates Z: 20 18.179 1.909 0.390 0.897 0.947 0.737 CB 1.188 20 residues pruned to eliminate duplicates Z: 6 2.634 1.236 0.237 0.489 1.000 0.800 N 0.778 Using tripeptides from previous cycle as seeds Z: 21 17.293 1.825 0.400 0.862 0.950 0.700 CB 1.170 21 residues pruned to eliminate duplicates Z: 12 17.608 1.902 0.518 0.866 1.000 0.727 CB 1.346 12 residues pruned to eliminate duplicates Z: 15 13.969 1.911 0.558 0.541 0.786 0.500 CA 1.533 15 residues pruned to eliminate duplicates Z: 12 16.813 1.993 0.464 0.731 0.909 0.636 CB 1.552 12 residues pruned to eliminate duplicates Z: 11 13.224 1.998 0.351 0.714 0.900 0.600 CB 1.419 11 residues pruned to eliminate duplicates Z: 10 17.306 2.040 0.342 0.803 1.000 0.556 CB 1.617 10 residues pruned to eliminate duplicates Z: 11 16.205 2.007 0.327 0.762 1.000 0.800 CB 1.525 11 residues pruned to eliminate duplicates Z: 14 17.191 1.928 0.460 0.657 1.000 0.615 CB 1.464 14 residues pruned to eliminate duplicates Z: 13 15.403 1.901 0.495 0.709 1.000 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 21 19.162 1.820 0.339 0.843 1.000 0.650 CB 1.309 21 residues pruned to eliminate duplicates Z: 18 20.098 1.841 0.565 0.824 1.000 0.529 CB 1.278 18 residues pruned to eliminate duplicates Z: 20 18.938 1.864 0.453 0.857 0.947 0.579 CB 1.248 20 residues pruned to eliminate duplicates Z: 10 8.337 1.796 0.299 0.840 0.778 0.556 CB 1.143 10 residues pruned to eliminate duplicates Z: 19 16.379 1.898 0.231 0.881 0.944 0.611 CB 1.267 19 residues pruned to eliminate duplicates Z: 20 14.170 1.777 0.512 0.808 0.842 0.579 CB 1.099 20 residues pruned to eliminate duplicates Z: 9 7.611 1.707 0.317 0.760 0.750 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 20 18.174 1.863 0.507 0.865 0.947 0.579 CB 1.149 20 residues pruned to eliminate duplicates Z: 20 16.672 1.874 0.555 0.850 0.842 0.684 CB 1.154 20 residues pruned to eliminate duplicates Z: 23 26.989 1.950 0.602 0.749 1.000 0.545 CB 1.476 23 residues pruned to eliminate duplicates Z: 31 18.809 1.860 0.438 0.584 0.867 0.467 CB 1.366 31 residues pruned to eliminate duplicates Z: 38 17.053 1.846 0.354 0.542 0.892 0.541 CB 1.207 38 residues pruned to eliminate duplicates Z: 22 24.415 1.984 0.505 0.796 0.952 0.619 CB 1.445 22 residues pruned to eliminate duplicates Z: 21 27.676 1.997 0.504 0.829 1.000 0.550 CB 1.550 21 residues pruned to eliminate duplicates Z: 23 20.659 1.925 0.587 0.731 0.864 0.409 CB 1.356 23 residues pruned to eliminate duplicates Z: 36 17.216 1.884 0.330 0.518 0.914 0.514 CB 1.248 37 residues pruned to eliminate duplicates Z: 22 29.030 1.972 0.776 0.840 0.952 0.667 CB 1.418 22 residues pruned to eliminate duplicates Z: 19 27.959 2.056 0.542 0.863 0.944 0.500 CB 1.616 19 residues pruned to eliminate duplicates Z: 22 25.457 1.991 0.602 0.776 0.952 0.571 CB 1.433 22 residues pruned to eliminate duplicates Z: 26 21.811 1.960 0.561 0.701 0.920 0.520 CB 1.289 26 residues pruned to eliminate duplicates Z: 24 23.392 1.910 0.515 0.742 0.957 0.478 CB 1.418 24 residues pruned to eliminate duplicates Z: 20 23.811 2.012 0.425 0.820 0.947 0.526 CB 1.524 20 residues pruned to eliminate duplicates Z: 22 22.962 1.908 0.507 0.820 0.952 0.524 CB 1.386 22 residues pruned to eliminate duplicates Z: 26 18.391 1.829 0.566 0.675 0.880 0.560 CB 1.241 26 residues pruned to eliminate duplicates Z: 26 18.031 1.917 0.495 0.673 0.800 0.440 CB 1.340 26 residues pruned to eliminate duplicates Z: 28 19.373 1.893 0.501 0.704 0.889 0.519 CB 1.226 28 residues pruned to eliminate duplicates Z: 32 13.783 1.847 0.475 0.397 0.774 0.419 CB 1.308 32 residues pruned to eliminate duplicates Z: 26 17.951 1.917 0.419 0.660 0.840 0.600 CB 1.355 26 residues pruned to eliminate duplicates Z: 35 14.989 1.848 0.326 0.478 0.853 0.441 CB 1.258 35 residues pruned to eliminate duplicates Z: 8 5.222 1.835 0.488 0.601 0.714 0.429 CB 0.920 8 residues pruned to eliminate duplicates Z: 27 10.838 1.835 0.408 0.406 0.808 0.385 CB 1.124 27 residues pruned to eliminate duplicates Z: 21 6.805 1.694 0.315 0.325 0.900 0.450 CB 0.920 21 residues pruned to eliminate duplicates Z: 13 6.204 1.752 0.604 0.374 0.750 0.417 CB 0.972 13 residues pruned to eliminate duplicates Z: 16 6.118 1.767 0.409 0.371 0.800 0.533 CB 0.910 16 residues pruned to eliminate duplicates Z: 38 16.488 1.834 0.532 0.571 0.892 0.568 CB 1.010 38 residues pruned to eliminate duplicates Z: 40 16.087 1.799 0.362 0.499 0.923 0.487 CB 1.139 35 residues pruned to eliminate duplicates Z: 6 3.044 1.457 0.058 0.582 1.000 0.600 O 0.816 6 residues pruned to eliminate duplicates Z: 14 3.384 1.535 0.239 0.103 0.769 0.385 CB 1.064 14 residues pruned to eliminate duplicates Z: 10 3.045 1.573 -0.017 0.264 0.889 0.333 CB 0.967 10 residues pruned to eliminate duplicates Z: 12 3.174 1.673 0.444 0.196 0.636 0.273 CB 0.894 12 residues pruned to eliminate duplicates Z: 9 2.666 1.529 0.211 0.354 0.500 0.125 CB 1.191 9 residues pruned to eliminate duplicates Z: 32 11.078 1.753 0.501 0.471 0.774 0.452 CB 1.006 32 residues pruned to eliminate duplicates Z: 29 11.206 1.774 0.621 0.497 0.786 0.429 CB 0.940 29 residues pruned to eliminate duplicates Z: 28 24.961 1.954 0.740 0.727 0.963 0.630 CB 1.196 28 residues pruned to eliminate duplicates Z: 35 18.220 1.890 0.577 0.613 0.824 0.559 CB 1.143 35 residues pruned to eliminate duplicates Z: 12 10.030 1.924 0.335 0.793 1.000 0.818 CB 0.910 12 residues pruned to eliminate duplicates Z: 12 11.734 1.922 0.433 0.798 1.000 0.818 CB 0.989 12 residues pruned to eliminate duplicates Z: 17 12.586 1.885 0.492 0.867 1.000 0.500 CB 0.819 17 residues pruned to eliminate duplicates Z: 12 12.456 1.919 1.178 0.912 0.909 0.727 CB 0.700 12 residues pruned to eliminate duplicates Z: 20 21.862 1.984 0.840 0.716 0.842 0.737 CB 1.341 20 residues pruned to eliminate duplicates Z: 45 30.785 1.947 0.649 0.674 0.977 0.659 CB 1.261 45 residues pruned to eliminate duplicates Z: 12 20.235 2.044 0.903 0.580 1.000 0.727 CB 1.453 12 residues pruned to eliminate duplicates Z: 28 24.097 1.945 0.882 0.723 0.926 0.667 CB 1.119 28 residues pruned to eliminate duplicates Z: 28 21.591 1.933 0.850 0.726 0.889 0.630 CB 1.067 28 residues pruned to eliminate duplicates Z: 21 22.410 1.945 0.869 0.753 0.950 0.650 CB 1.158 21 residues pruned to eliminate duplicates Z: 28 26.213 1.979 0.877 0.757 0.926 0.667 CB 1.167 28 residues pruned to eliminate duplicates Z: 33 28.113 1.944 0.844 0.713 0.906 0.562 CB 1.260 33 residues pruned to eliminate duplicates Z: 33 16.331 1.834 0.679 0.538 0.812 0.531 CB 1.112 33 residues pruned to eliminate duplicates Z: 20 27.879 2.024 1.002 0.740 1.000 0.474 CB 1.272 20 residues pruned to eliminate duplicates Z: 28 25.129 1.956 0.922 0.715 0.889 0.444 CB 1.191 28 residues pruned to eliminate duplicates Z: 45 32.767 1.970 0.617 0.765 0.932 0.705 CB 1.315 45 residues pruned to eliminate duplicates Z: 26 23.677 1.976 0.721 0.786 0.960 0.720 CB 1.128 26 residues pruned to eliminate duplicates Z: 22 24.360 1.925 0.969 0.707 1.000 0.619 CB 1.162 22 residues pruned to eliminate duplicates Z: 33 33.329 1.907 0.906 0.731 1.000 0.719 CB 1.317 33 residues pruned to eliminate duplicates Z: 51 27.854 1.831 0.403 0.672 0.940 0.620 CB 1.392 51 residues pruned to eliminate duplicates Z: 19 25.698 2.021 0.870 0.686 0.944 0.500 CB 1.431 19 residues pruned to eliminate duplicates Z: 27 32.306 1.985 1.078 0.786 1.000 0.654 CB 1.194 27 residues pruned to eliminate duplicates Z: 31 27.013 1.946 0.754 0.726 0.933 0.567 CB 1.262 31 residues pruned to eliminate duplicates Z: 35 23.596 1.924 0.706 0.659 0.882 0.529 CB 1.205 35 residues pruned to eliminate duplicates Z: 41 23.223 1.887 0.676 0.649 0.875 0.600 CB 1.155 41 residues pruned to eliminate duplicates Z: 48 30.062 1.919 0.785 0.660 0.894 0.660 CB 1.234 48 residues pruned to eliminate duplicates 6 1.176 1.711 0.136 0.222 0.400 0.200 N 0.937 ? Z: 58 29.362 1.918 0.494 0.632 0.912 0.544 CB 1.315 58 residues pruned to eliminate duplicates Z: 54 30.164 1.876 0.477 0.677 0.943 0.755 CB 1.346 54 residues pruned to eliminate duplicates Z: 18 12.569 1.912 0.269 0.508 0.882 0.529 CA 1.413 18 residues pruned to eliminate duplicates Z: 14 14.507 1.991 0.275 0.643 1.000 0.846 CA 1.388 14 residues pruned to eliminate duplicates Z: 51 30.327 1.971 0.408 0.730 0.900 0.640 CB 1.396 51 residues pruned to eliminate duplicates Z: 67 27.085 1.880 0.633 0.601 0.848 0.530 CB 1.163 79 residues pruned to eliminate duplicates Z: 14 14.994 2.050 0.209 0.622 1.000 0.769 CA 1.496 14 residues pruned to eliminate duplicates Z: 51 29.910 1.918 0.434 0.684 0.980 0.620 CB 1.325 51 residues pruned to eliminate duplicates Z: 21 19.904 1.953 0.262 0.771 0.950 0.850 CB 1.495 21 residues pruned to eliminate duplicates Z: 23 20.218 1.968 0.361 0.716 0.909 0.727 CB 1.456 23 residues pruned to eliminate duplicates Z: 47 30.352 1.958 0.628 0.716 0.891 0.674 CB 1.295 47 residues pruned to eliminate duplicates Z: 20 16.253 1.948 0.314 0.730 0.842 0.526 CA 1.407 20 residues pruned to eliminate duplicates Z: 23 20.156 1.976 0.484 0.703 0.955 0.591 CB 1.276 23 residues pruned to eliminate duplicates Z: 18 20.303 1.964 0.664 0.806 0.882 0.294 CB 1.308 18 residues pruned to eliminate duplicates Z: 23 19.028 1.889 0.591 0.713 0.909 0.273 CB 1.224 23 residues pruned to eliminate duplicates Z: 23 18.463 1.921 0.658 0.723 0.818 0.455 CB 1.235 23 residues pruned to eliminate duplicates Z: 27 18.729 1.850 0.443 0.814 0.885 0.615 CB 1.184 27 residues pruned to eliminate duplicates Z: 54 33.534 1.947 0.760 0.724 0.925 0.472 CB 1.188 54 residues pruned to eliminate duplicates Z: 51 34.064 1.981 0.713 0.743 0.880 0.560 CB 1.298 51 residues pruned to eliminate duplicates Z: 19 19.508 1.938 0.645 0.804 0.889 0.389 CB 1.245 19 residues pruned to eliminate duplicates Z: 61 32.808 1.885 0.626 0.746 0.917 0.600 CB 1.210 61 residues pruned to eliminate duplicates Z: 11 11.831 1.812 0.340 0.785 1.000 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 9 8.407 1.763 0.179 0.901 1.000 0.875 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 7.398 1.770 0.005 0.867 1.000 0.857 CB 1.150 8 residues pruned to eliminate duplicates Z: 62 36.558 1.930 0.731 0.739 0.934 0.459 CB 1.210 52 residues pruned to eliminate duplicates Z: 26 23.960 1.857 0.493 0.913 0.960 0.480 CB 1.274 26 residues pruned to eliminate duplicates Z: 11 9.492 1.855 0.269 0.776 1.000 0.600 CB 0.999 11 residues pruned to eliminate duplicates Z: 9 9.369 1.829 0.688 0.823 1.000 0.375 CB 0.811 9 residues pruned to eliminate duplicates Z: 22 11.889 1.778 0.491 0.617 0.762 0.286 CB 1.150 21 residues pruned to eliminate duplicates Z: 21 22.316 1.885 0.393 0.890 1.000 0.950 CA 1.368 21 residues pruned to eliminate duplicates Z: 13 9.109 1.673 0.383 0.483 0.917 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 15 13.860 1.917 0.323 0.726 0.857 0.357 CB 1.389 15 residues pruned to eliminate duplicates Z: 11 11.203 1.758 0.492 0.633 0.900 0.400 CB 1.325 10 residues pruned to eliminate duplicates Z: 21 23.117 1.911 0.443 0.899 0.950 0.650 CB 1.411 21 residues pruned to eliminate duplicates Z: 17 13.040 1.696 0.522 0.578 0.938 0.312 CB 1.250 17 residues pruned to eliminate duplicates Z: 22 25.327 1.911 0.491 0.839 1.000 0.524 CB 1.449 22 residues pruned to eliminate duplicates Z: 19 17.661 1.755 0.499 0.799 0.944 0.611 CB 1.290 19 residues pruned to eliminate duplicates Z: 9 8.496 1.928 0.097 0.749 0.875 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 14 10.050 1.716 0.460 0.570 0.846 0.385 CB 1.228 14 residues pruned to eliminate duplicates Z: 12 7.465 1.807 0.432 0.616 0.727 0.455 CB 1.072 12 residues pruned to eliminate duplicates Z: 15 22.421 2.012 0.587 0.806 1.000 0.643 CA 1.437 15 residues pruned to eliminate duplicates Z: 18 18.930 1.817 0.704 0.656 0.941 0.412 CA 1.363 18 residues pruned to eliminate duplicates Z: 19 18.249 1.886 0.530 0.684 0.889 0.556 CB 1.416 19 residues pruned to eliminate duplicates Z: 23 12.518 1.738 0.457 0.556 0.818 0.455 CB 1.220 23 residues pruned to eliminate duplicates Z: 16 15.730 1.757 0.668 0.624 0.933 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 18 18.335 1.933 0.477 0.782 0.882 0.765 CB 1.377 18 residues pruned to eliminate duplicates Z: 16 18.586 1.910 0.651 0.743 0.933 0.533 CB 1.312 16 residues pruned to eliminate duplicates Z: 20 19.644 1.843 0.636 0.777 0.842 0.579 CB 1.390 20 residues pruned to eliminate duplicates Z: 30 19.490 1.773 0.467 0.681 0.897 0.448 CB 1.314 30 residues pruned to eliminate duplicates Z: 27 21.786 1.849 0.531 0.707 0.962 0.385 CB 1.301 27 residues pruned to eliminate duplicates Z: 28 21.179 1.830 0.455 0.688 0.963 0.519 CB 1.338 28 residues pruned to eliminate duplicates Z: 27 18.629 1.858 0.607 0.700 0.808 0.423 CB 1.263 27 residues pruned to eliminate duplicates Z: 26 23.905 1.888 0.593 0.768 0.920 0.600 CB 1.363 26 residues pruned to eliminate duplicates Z: 9 7.195 1.761 0.162 0.447 1.000 0.500 CA 1.313 9 residues pruned to eliminate duplicates Z: 12 7.899 1.722 0.318 0.466 0.818 0.273 CB 1.327 12 residues pruned to eliminate duplicates Z: 31 16.220 1.766 0.363 0.670 0.867 0.400 CB 1.213 31 residues pruned to eliminate duplicates Z: 26 22.630 1.878 0.520 0.719 0.960 0.440 CB 1.355 26 residues pruned to eliminate duplicates Z: 40 21.356 1.846 0.534 0.599 0.846 0.333 CB 1.298 40 residues pruned to eliminate duplicates Z: 31 20.874 1.795 0.526 0.665 0.900 0.567 CA 1.326 31 residues pruned to eliminate duplicates Z: 43 32.318 1.950 0.530 0.746 0.929 0.500 CB 1.445 43 residues pruned to eliminate duplicates Z: 86 42.894 1.926 0.515 0.743 0.941 0.588 CB 1.363 92 residues pruned to eliminate duplicates Z: 20 24.221 1.993 0.769 0.869 1.000 0.895 CA 1.151 20 residues pruned to eliminate duplicates Z: 8 7.650 1.744 0.558 0.516 0.857 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 17 18.193 2.070 0.671 0.784 0.875 0.875 CA 1.171 17 residues pruned to eliminate duplicates Z: 17 20.604 2.100 0.567 0.781 0.938 0.750 CA 1.304 17 residues pruned to eliminate duplicates Z: 18 22.125 2.079 0.675 0.688 0.941 0.588 CA 1.378 18 residues pruned to eliminate duplicates Z: 18 23.343 2.065 0.691 0.785 1.000 0.647 CA 1.262 18 residues pruned to eliminate duplicates Z: 19 20.078 2.048 0.817 0.742 0.944 0.722 CA 1.084 19 residues pruned to eliminate duplicates Z: 16 23.970 2.134 0.810 0.798 1.000 0.867 CA 1.235 16 residues pruned to eliminate duplicates Z: 21 24.227 1.928 0.834 0.800 0.950 0.550 CA 1.240 21 residues pruned to eliminate duplicates Z: 33 30.370 1.981 0.715 0.761 0.875 0.594 CA 1.432 33 residues pruned to eliminate duplicates Z: 24 20.934 1.930 0.754 0.630 0.870 0.435 CA 1.312 24 residues pruned to eliminate duplicates Z: 19 21.638 2.057 0.682 0.705 0.944 0.500 CA 1.295 19 residues pruned to eliminate duplicates Z: 19 24.449 2.007 0.810 0.762 1.000 0.611 CA 1.257 19 residues pruned to eliminate duplicates Z: 19 21.407 2.006 0.652 0.779 1.000 0.500 CA 1.190 19 residues pruned to eliminate duplicates Z: 33 34.028 1.990 0.804 0.714 0.906 0.500 CA 1.523 33 residues pruned to eliminate duplicates Z: 38 31.442 1.964 0.584 0.666 0.946 0.514 CA 1.506 38 residues pruned to eliminate duplicates Z: 38 31.491 1.955 0.652 0.681 0.946 0.595 CA 1.434 38 residues pruned to eliminate duplicates Z: 23 12.995 1.834 0.366 0.506 0.864 0.455 CB 1.274 23 residues pruned to eliminate duplicates Z: 39 35.104 1.971 0.677 0.730 0.974 0.711 CB 1.438 39 residues pruned to eliminate duplicates Z: 40 28.241 1.942 0.511 0.720 0.923 0.615 CB 1.368 40 residues pruned to eliminate duplicates Z: 14 12.494 1.834 0.629 0.641 0.846 0.385 CB 1.201 14 residues pruned to eliminate duplicates Z: 19 14.993 1.918 0.460 0.581 0.889 0.389 CB 1.314 19 residues pruned to eliminate duplicates Z: 12 9.906 1.843 0.305 0.648 0.909 0.636 CB 1.190 12 residues pruned to eliminate duplicates Z: 41 30.121 1.931 0.523 0.747 0.925 0.625 CB 1.404 41 residues pruned to eliminate duplicates Z: 39 21.023 1.754 0.577 0.576 0.921 0.474 CB 1.244 39 residues pruned to eliminate duplicates Z: 22 12.210 1.787 0.382 0.522 0.857 0.333 CB 1.231 22 residues pruned to eliminate duplicates Z: 31 25.777 1.982 0.444 0.710 0.967 0.767 CB 1.405 31 residues pruned to eliminate duplicates Z: 56 36.108 1.975 0.514 0.712 0.909 0.673 CB 1.479 56 residues pruned to eliminate duplicates Z: 21 16.539 1.860 0.520 0.594 1.000 0.400 CB 1.195 21 residues pruned to eliminate duplicates Z: 19 16.375 1.930 0.475 0.597 0.944 0.333 CB 1.309 19 residues pruned to eliminate duplicates Z: 8 3.927 1.791 0.108 0.320 0.857 0.286 CB 1.063 8 residues pruned to eliminate duplicates Z: 29 27.054 1.847 0.670 0.704 0.929 0.607 CB 1.482 29 residues pruned to eliminate duplicates Z: 28 29.864 1.937 0.660 0.728 0.963 0.593 CB 1.512 28 residues pruned to eliminate duplicates Z: 31 28.169 1.875 0.600 0.690 0.967 0.667 CB 1.490 31 residues pruned to eliminate duplicates Z: 36 30.741 1.959 0.502 0.726 1.000 0.686 CB 1.440 36 residues pruned to eliminate duplicates Z: 20 30.800 2.062 0.613 0.905 0.947 0.789 CB 1.597 20 residues pruned to eliminate duplicates Z: 40 25.561 1.935 0.328 0.694 0.949 0.667 CB 1.406 40 residues pruned to eliminate duplicates Z: 40 30.004 1.930 0.617 0.747 0.949 0.513 CB 1.300 40 residues pruned to eliminate duplicates Z: 25 17.087 1.851 0.678 0.563 0.875 0.375 CB 1.208 25 residues pruned to eliminate duplicates Z: 29 26.258 1.909 0.565 0.692 0.964 0.571 CB 1.445 29 residues pruned to eliminate duplicates Z: 26 24.260 1.982 0.548 0.736 0.880 0.520 CB 1.454 26 residues pruned to eliminate duplicates Z: 38 27.274 2.002 0.516 0.755 0.865 0.514 CB 1.361 38 residues pruned to eliminate duplicates Z: 37 24.528 1.967 0.475 0.696 0.861 0.472 CB 1.368 37 residues pruned to eliminate duplicates Z: 43 28.285 1.904 0.512 0.715 0.929 0.452 CB 1.343 43 residues pruned to eliminate duplicates Z: 24 24.046 1.944 0.657 0.684 0.870 0.478 CB 1.512 24 residues pruned to eliminate duplicates Z: 30 22.783 1.999 0.428 0.734 0.862 0.414 CB 1.393 30 residues pruned to eliminate duplicates Z: 28 20.501 1.908 0.545 0.690 0.815 0.370 CB 1.380 28 residues pruned to eliminate duplicates Z: 28 23.247 1.869 0.534 0.685 0.926 0.407 CB 1.422 28 residues pruned to eliminate duplicates Z: 18 26.203 2.050 0.740 0.856 0.824 0.412 CB 1.596 18 residues pruned to eliminate duplicates Z: 40 32.392 1.942 0.711 0.722 0.923 0.308 CB 1.383 40 residues pruned to eliminate duplicates Z: 41 32.050 1.965 0.739 0.694 0.875 0.450 CB 1.419 41 residues pruned to eliminate duplicates Z: 8 5.735 1.726 0.579 0.538 0.571 0.286 N 1.341 8 residues pruned to eliminate duplicates Z: 37 23.513 1.944 0.527 0.661 0.833 0.389 CB 1.364 37 residues pruned to eliminate duplicates Z: 36 21.978 1.946 0.482 0.644 0.857 0.457 CB 1.313 36 residues pruned to eliminate duplicates Z: 42 28.013 1.909 0.607 0.691 0.927 0.415 CB 1.292 42 residues pruned to eliminate duplicates Z: 30 23.659 2.023 0.414 0.723 0.897 0.483 CB 1.401 30 residues pruned to eliminate duplicates Z: 23 11.652 1.876 0.236 0.607 0.773 0.545 CB 1.252 23 residues pruned to eliminate duplicates Z: 26 19.522 1.968 0.516 0.703 0.840 0.560 CB 1.295 26 residues pruned to eliminate duplicates Z: 53 32.486 1.935 0.557 0.655 0.942 0.442 CB 1.373 53 residues pruned to eliminate duplicates Z: 38 25.250 1.954 0.399 0.659 0.892 0.514 CB 1.468 38 residues pruned to eliminate duplicates Z: 18 15.456 1.908 0.389 0.588 0.941 0.588 CB 1.381 18 residues pruned to eliminate duplicates Z: 6 8.634 2.091 0.402 0.620 0.800 0.600 CA 1.470 6 residues pruned to eliminate duplicates Z: 53 29.733 1.925 0.559 0.668 0.865 0.365 CB 1.359 53 residues pruned to eliminate duplicates Z: 11 7.835 1.895 0.090 0.544 0.800 0.500 CB 1.437 11 residues pruned to eliminate duplicates Z: 40 24.868 1.933 0.495 0.639 0.872 0.513 CB 1.388 40 residues pruned to eliminate duplicates Z: 38 21.623 1.911 0.400 0.654 0.838 0.432 CB 1.374 38 residues pruned to eliminate duplicates Z: 25 14.952 1.903 0.421 0.641 0.750 0.500 CB 1.319 25 residues pruned to eliminate duplicates Z: 58 24.213 1.905 0.450 0.647 0.789 0.474 CB 1.282 58 residues pruned to eliminate duplicates Z: 47 25.971 1.861 0.389 0.640 0.913 0.652 CB 1.424 49 residues pruned to eliminate duplicates Z: 26 25.532 1.961 0.527 0.882 0.880 0.760 CB 1.402 26 residues pruned to eliminate duplicates Z: 25 23.737 1.923 0.546 0.776 0.875 0.625 CA 1.460 25 residues pruned to eliminate duplicates Z: 24 24.377 1.965 0.468 0.811 0.957 0.739 CA 1.405 24 residues pruned to eliminate duplicates Z: 23 25.234 2.003 0.450 0.835 0.955 0.682 CA 1.454 23 residues pruned to eliminate duplicates Z: 29 33.844 1.935 0.689 0.836 0.964 0.607 CB 1.519 29 residues pruned to eliminate duplicates Z: 23 27.214 2.023 0.504 0.838 1.000 0.682 CA 1.425 23 residues pruned to eliminate duplicates Z: 24 22.726 1.984 0.502 0.804 0.913 0.522 CB 1.336 24 residues pruned to eliminate duplicates Z: 28 23.457 1.830 0.680 0.661 0.926 0.481 CB 1.366 28 residues pruned to eliminate duplicates Z: 27 27.570 1.895 0.648 0.842 0.923 0.731 CB 1.398 27 residues pruned to eliminate duplicates Z: 27 29.128 1.858 0.704 0.804 0.962 0.538 CB 1.439 27 residues pruned to eliminate duplicates Z: 26 20.295 1.842 0.695 0.746 0.840 0.520 CB 1.242 26 residues pruned to eliminate duplicates Z: 29 33.838 1.964 0.725 0.884 0.964 0.714 CB 1.414 29 residues pruned to eliminate duplicates Z: 31 27.210 1.905 0.673 0.812 0.933 0.633 CB 1.273 31 residues pruned to eliminate duplicates Z: 25 31.890 1.989 0.904 0.783 0.917 0.500 CB 1.461 25 residues pruned to eliminate duplicates Z: 28 30.621 1.876 0.793 0.772 0.926 0.667 CB 1.487 28 residues pruned to eliminate duplicates Z: 29 33.000 1.988 0.792 0.827 0.964 0.571 CB 1.369 27 residues pruned to eliminate duplicates Z: 25 28.604 1.944 0.653 0.927 0.917 0.542 CB 1.388 25 residues pruned to eliminate duplicates Z: 29 28.291 1.856 0.848 0.719 0.893 0.357 CB 1.432 30 residues pruned to eliminate duplicates Z: 25 33.731 1.950 0.958 0.915 0.917 0.583 CB 1.390 25 residues pruned to eliminate duplicates Z: 18 20.621 1.844 0.633 0.889 0.882 0.529 CB 1.355 18 residues pruned to eliminate duplicates Z: 22 30.351 1.946 0.869 0.882 0.905 0.667 CB 1.456 22 residues pruned to eliminate duplicates Z: 28 32.876 1.898 0.898 0.796 0.926 0.519 CB 1.463 28 residues pruned to eliminate duplicates Z: 6 10.027 1.741 0.806 0.659 0.800 0.600 CA 1.538 5 residues pruned to eliminate duplicates Z: 26 34.799 1.961 0.981 0.897 0.920 0.400 CB 1.393 26 residues pruned to eliminate duplicates Z: 26 30.068 1.966 0.802 0.908 0.880 0.720 CB 1.370 26 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 21 B: 95 C: 136 CC for partial structure against native data = 35.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1102 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.671 1.951 0.907 0.806 0.923 0.692 CA 1.277 B: 9 13.525 1.808 0.323 0.836 1.000 0.375 C 1.497 C: 29 24.178 1.897 0.502 0.780 0.964 0.607 CA 1.300 14 residues pruned to eliminate duplicates D: 21 26.187 1.961 0.515 0.863 0.950 0.550 CB 1.523 10 residues pruned to eliminate duplicates E: 20 22.672 1.978 0.332 0.864 1.000 0.789 CB 1.448 F: 21 35.841 2.061 0.676 0.924 1.000 0.800 CB 1.630 20 residues pruned to eliminate duplicates G: 31 35.759 2.014 0.618 0.733 1.000 0.733 CB 1.625 19 residues pruned to eliminate duplicates H: 11 16.317 1.995 0.457 0.915 1.000 1.000 CB 1.255 11 residues pruned to eliminate duplicates I: 20 25.230 2.022 0.449 0.841 1.000 0.737 CB 1.473 20 residues pruned to eliminate duplicates J: 13 20.561 2.068 0.521 0.893 0.917 0.667 CB 1.477 K: 12 16.936 1.834 0.351 0.822 1.000 0.545 CB 1.558 L: 26 21.521 1.866 0.374 0.880 0.920 0.720 CB 1.322 13 residues pruned to eliminate duplicates M: 21 29.816 1.977 0.652 0.894 0.950 0.500 CB 1.542 21 residues pruned to eliminate duplicates N: 10 14.764 1.890 0.520 0.812 1.000 0.778 CB 1.305 11 residues pruned to eliminate duplicates O: 22 30.322 2.004 0.459 0.906 1.000 0.905 CB 1.609 22 residues pruned to eliminate duplicates P: 25 22.584 1.887 0.421 0.914 0.958 0.792 CB 1.270 24 residues pruned to eliminate duplicates Q: 11 19.181 1.841 0.616 0.855 1.000 0.800 CB 1.505 R: 21 34.238 2.012 0.747 0.902 0.950 0.500 CB 1.635 22 residues pruned to eliminate duplicates S: 14 14.594 1.799 0.418 0.876 0.846 0.692 CA 1.363 T: 20 19.926 1.863 0.178 0.916 1.000 0.895 CB 1.471 12 residues pruned to eliminate duplicates U: 26 31.408 1.909 0.851 0.933 0.920 0.600 CB 1.349 V: 23 17.895 1.896 0.404 0.914 0.955 0.773 CB 1.062 23 residues pruned to eliminate duplicates W: 20 26.442 1.980 0.617 0.836 0.947 0.684 CB 1.497 20 residues pruned to eliminate duplicates X: 23 25.865 1.913 0.486 0.835 1.000 0.773 CB 1.454 23 residues pruned to eliminate duplicates Y: 14 15.017 1.873 0.874 0.716 0.846 0.462 CB 1.153 Z: 20 35.730 2.061 0.629 0.935 1.000 0.789 CB 1.701 20 residues pruned to eliminate duplicates Z: 15 22.142 1.906 0.600 0.870 1.000 0.786 CB 1.416 15 residues pruned to eliminate duplicates Z: 19 18.360 1.880 0.913 0.913 1.000 0.778 CB 0.852 14 residues pruned to eliminate duplicates Z: 18 18.701 1.921 0.788 0.848 0.765 0.235 CB 1.282 18 residues pruned to eliminate duplicates Z: 8 9.045 1.855 0.364 0.873 0.857 0.857 CB 1.148 8 residues pruned to eliminate duplicates Z: 21 20.243 1.840 0.254 0.899 1.000 0.750 CB 1.402 20 residues pruned to eliminate duplicates Z: 9 9.275 1.821 0.320 0.849 1.000 0.875 CB 1.011 9 residues pruned to eliminate duplicates Z: 20 25.504 2.027 0.495 0.822 0.895 0.526 CB 1.632 20 residues pruned to eliminate duplicates Z: 23 23.549 1.939 0.543 0.940 0.955 0.727 CB 1.221 24 residues pruned to eliminate duplicates Z: 26 24.030 1.852 0.476 0.896 0.920 0.520 CB 1.369 26 residues pruned to eliminate duplicates Z: 16 25.421 1.987 0.738 0.883 0.933 0.467 CB 1.472 16 residues pruned to eliminate duplicates Z: 9 7.560 1.725 0.486 0.824 0.750 0.750 CB 1.050 8 residues pruned to eliminate duplicates Z: 9 10.231 2.007 0.082 0.738 1.000 0.500 CB 1.346 7 residues pruned to eliminate duplicates Z: 22 19.678 1.810 0.403 0.866 1.000 0.429 CB 1.238 21 residues pruned to eliminate duplicates Z: 29 25.918 1.927 0.545 0.809 0.964 0.714 CA 1.303 29 residues pruned to eliminate duplicates Z: 20 18.546 1.887 0.583 0.852 0.947 0.421 CB 1.112 19 residues pruned to eliminate duplicates Z: 10 9.539 1.642 0.455 0.780 0.889 0.889 CB 1.170 10 residues pruned to eliminate duplicates Z: 21 22.675 1.972 0.474 0.870 0.900 0.650 CB 1.414 21 residues pruned to eliminate duplicates Z: 8 6.483 1.741 0.128 0.801 1.000 0.857 CB 0.959 8 residues pruned to eliminate duplicates Z: 21 19.317 1.854 0.310 0.913 1.000 0.800 CB 1.258 21 residues pruned to eliminate duplicates Z: 17 18.253 1.881 0.391 0.818 0.875 0.625 CA 1.513 17 residues pruned to eliminate duplicates Z: 20 31.755 2.038 0.586 0.895 0.947 0.684 CB 1.706 20 residues pruned to eliminate duplicates Z: 20 31.924 2.051 0.506 0.876 1.000 0.632 CB 1.723 20 residues pruned to eliminate duplicates Z: 25 21.043 1.865 0.449 0.867 0.958 0.667 CB 1.214 25 residues pruned to eliminate duplicates Z: 29 26.059 1.885 0.570 0.811 0.964 0.714 CA 1.316 29 residues pruned to eliminate duplicates Z: 22 18.905 1.860 0.350 0.790 1.000 0.524 CB 1.275 21 residues pruned to eliminate duplicates Z: 20 22.806 1.956 0.432 0.896 1.000 0.947 CB 1.338 20 residues pruned to eliminate duplicates Z: 14 19.288 1.846 0.743 0.801 1.000 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 22 23.963 1.882 0.420 0.846 0.952 0.571 O 1.526 22 residues pruned to eliminate duplicates Z: 25 21.863 1.876 0.280 0.918 0.958 0.833 CB 1.368 25 residues pruned to eliminate duplicates Z: 19 23.424 2.012 0.458 0.849 0.944 0.778 CB 1.476 19 residues pruned to eliminate duplicates Z: 8 14.116 1.790 0.701 0.738 1.000 0.571 CA 1.415 Z: 20 28.105 2.003 0.383 0.922 1.000 0.684 CB 1.637 20 residues pruned to eliminate duplicates Z: 6 8.939 1.861 0.170 0.806 1.000 0.800 CB 1.405 6 residues pruned to eliminate duplicates Z: 23 24.914 1.948 0.642 0.831 0.955 0.591 CA 1.307 23 residues pruned to eliminate duplicates Z: 8 7.764 1.592 0.192 0.710 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 20 15.240 1.733 0.300 0.813 0.947 0.737 CB 1.247 20 residues pruned to eliminate duplicates Z: 19 12.548 1.801 0.198 0.792 0.889 0.722 CA 1.194 19 residues pruned to eliminate duplicates Z: 21 18.567 1.846 0.348 0.895 0.900 0.650 CB 1.329 21 residues pruned to eliminate duplicates Z: 28 26.193 1.983 0.507 0.775 0.926 0.741 CA 1.429 28 residues pruned to eliminate duplicates Z: 21 21.029 1.943 0.534 0.871 0.900 0.700 CB 1.278 21 residues pruned to eliminate duplicates Z: 20 17.879 1.841 0.348 0.890 0.947 0.684 CB 1.255 21 residues pruned to eliminate duplicates Z: 15 14.932 1.804 0.392 0.824 0.929 0.571 CA 1.292 7 residues pruned to eliminate duplicates Z: 12 24.078 1.937 1.106 0.877 1.000 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 36 30.924 1.992 0.635 0.704 0.943 0.657 CB 1.413 40 residues pruned to eliminate duplicates Z: 40 23.220 1.850 0.631 0.625 0.897 0.538 CB 1.221 39 residues pruned to eliminate duplicates Z: 7 7.962 1.639 0.376 0.790 1.000 0.667 CA 1.117 7 residues pruned to eliminate duplicates Z: 20 21.330 1.966 0.556 0.807 0.842 0.684 CB 1.454 20 residues pruned to eliminate duplicates Z: 12 6.087 1.796 0.041 0.620 0.818 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 10 15.658 1.980 0.289 0.909 1.000 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 21 28.322 2.012 0.283 0.906 1.000 0.900 CA 1.745 21 residues pruned to eliminate duplicates Z: 25 23.020 1.879 0.357 0.906 1.000 0.792 CB 1.311 25 residues pruned to eliminate duplicates Z: 20 23.677 1.901 0.735 0.835 0.842 0.526 CB 1.465 20 residues pruned to eliminate duplicates Z: 23 23.579 1.864 0.824 0.690 0.955 0.773 CB 1.302 23 residues pruned to eliminate duplicates Z: 27 22.939 1.727 0.362 0.900 1.000 0.846 CA 1.365 27 residues pruned to eliminate duplicates Z: 18 29.621 2.059 0.712 0.908 0.941 0.765 CB 1.538 18 residues pruned to eliminate duplicates Z: 21 27.825 1.890 0.633 0.935 0.950 0.800 CB 1.478 21 residues pruned to eliminate duplicates Z: 15 17.997 1.916 0.299 0.852 0.929 0.786 CB 1.540 16 residues pruned to eliminate duplicates Z: 28 23.442 1.937 0.401 0.820 0.963 0.926 CA 1.308 28 residues pruned to eliminate duplicates Z: 20 25.835 1.992 0.707 0.901 0.789 0.526 CB 1.575 20 residues pruned to eliminate duplicates Z: 29 20.228 1.872 0.499 0.733 0.929 0.643 CA 1.190 29 residues pruned to eliminate duplicates Z: 21 28.434 1.924 0.520 0.883 1.000 0.850 CB 1.572 21 residues pruned to eliminate duplicates Z: 10 23.009 1.911 0.952 0.914 1.000 0.778 N 1.454 12 residues pruned to eliminate duplicates Z: 10 14.984 1.877 0.584 0.844 1.000 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 21 20.079 1.860 0.245 0.897 1.000 0.850 CA 1.388 21 residues pruned to eliminate duplicates Z: 20 24.924 2.087 0.688 0.825 0.947 0.684 CA 1.293 20 residues pruned to eliminate duplicates Z: 27 22.806 1.812 0.211 0.913 1.000 0.885 CA 1.443 27 residues pruned to eliminate duplicates Z: 6 4.031 1.897 -0.074 0.525 1.000 0.800 CB 1.001 2 residues pruned to eliminate duplicates Z: 21 30.793 2.028 0.695 0.917 0.950 0.400 CB 1.488 21 residues pruned to eliminate duplicates Z: 30 25.465 1.880 0.736 0.747 0.897 0.517 CB 1.296 32 residues pruned to eliminate duplicates Z: 21 25.175 1.895 0.718 0.925 0.900 0.800 CB 1.348 21 residues pruned to eliminate duplicates Z: 10 21.622 1.872 0.858 0.895 1.000 1.000 N 1.485 10 residues pruned to eliminate duplicates Z: 22 18.647 1.800 0.508 0.841 0.952 0.524 CB 1.173 22 residues pruned to eliminate duplicates Z: 10 14.342 1.826 0.549 0.832 1.000 0.444 CB 1.269 10 residues pruned to eliminate duplicates Z: 10 18.827 1.994 0.871 0.747 1.000 0.778 CA 1.350 10 residues pruned to eliminate duplicates Z: 15 15.989 1.879 0.146 0.879 1.000 0.857 CA 1.439 15 residues pruned to eliminate duplicates Z: 21 21.551 1.735 0.482 0.872 1.000 0.600 CA 1.365 22 residues pruned to eliminate duplicates Z: 36 29.900 1.982 0.482 0.718 0.943 0.543 CB 1.498 36 residues pruned to eliminate duplicates Z: 27 20.162 1.886 0.270 0.723 0.923 0.808 CB 1.462 27 residues pruned to eliminate duplicates Z: 20 19.592 1.805 0.377 0.916 1.000 0.684 CB 1.278 20 residues pruned to eliminate duplicates Z: 13 15.991 1.853 0.642 0.785 0.917 0.667 CB 1.288 13 residues pruned to eliminate duplicates Z: 6 3.817 1.615 0.379 0.459 0.600 0.400 O 1.333 Z: 21 24.400 1.957 0.616 0.850 0.950 0.850 CB 1.345 21 residues pruned to eliminate duplicates Z: 24 20.716 1.886 0.493 0.808 0.957 0.783 CB 1.227 24 residues pruned to eliminate duplicates Z: 13 13.632 1.741 0.752 0.859 0.917 0.417 CB 1.036 13 residues pruned to eliminate duplicates Z: 16 15.050 1.830 0.490 0.846 0.867 0.533 CA 1.221 16 residues pruned to eliminate duplicates Z: 12 13.241 1.799 0.632 0.842 0.909 0.727 CB 1.114 12 residues pruned to eliminate duplicates Z: 28 27.141 1.966 0.557 0.770 0.963 0.593 CA 1.396 28 residues pruned to eliminate duplicates Z: 22 18.233 1.799 0.317 0.859 0.905 0.714 CA 1.366 22 residues pruned to eliminate duplicates Z: 7 12.220 1.813 0.614 0.857 1.000 1.000 CB 1.256 6 residues pruned to eliminate duplicates Z: 21 21.564 1.915 0.158 0.889 1.000 0.950 O 1.566 21 residues pruned to eliminate duplicates Z: 25 17.243 1.853 0.399 0.812 0.875 0.667 CB 1.183 25 residues pruned to eliminate duplicates Z: 29 30.114 1.895 0.806 0.797 0.964 0.750 CA 1.330 29 residues pruned to eliminate duplicates Z: 8 8.780 1.516 0.798 0.751 0.857 0.429 N 1.136 8 residues pruned to eliminate duplicates Z: 19 14.554 1.707 0.368 0.885 0.944 0.500 CB 1.123 19 residues pruned to eliminate duplicates Z: 10 12.661 1.911 0.582 0.804 0.889 0.667 CB 1.204 10 residues pruned to eliminate duplicates Z: 20 26.093 1.895 0.697 0.926 1.000 0.526 CB 1.305 20 residues pruned to eliminate duplicates Z: 10 13.860 1.767 0.314 0.797 1.000 0.556 CB 1.534 10 residues pruned to eliminate duplicates Z: 10 10.931 1.712 0.202 0.832 1.000 0.889 CA 1.330 10 residues pruned to eliminate duplicates Z: 20 16.839 1.778 0.430 0.893 1.000 0.842 CB 1.092 18 residues pruned to eliminate duplicates Z: 11 6.853 1.808 -0.175 0.806 0.900 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 20 18.181 1.768 0.608 0.803 0.947 0.737 CB 1.188 21 residues pruned to eliminate duplicates Z: 12 12.237 1.579 0.407 0.887 1.000 0.545 CB 1.198 12 residues pruned to eliminate duplicates Z: 12 13.979 2.007 0.501 0.899 1.000 0.727 CB 1.000 12 residues pruned to eliminate duplicates Z: 9 4.718 1.609 0.385 0.272 0.750 0.250 CA 1.292 Z: 6 2.313 1.310 0.283 0.462 0.800 0.600 C 0.799 Z: 20 20.508 1.999 0.254 0.825 0.947 0.579 CB 1.495 20 residues pruned to eliminate duplicates Z: 22 32.878 1.999 0.682 0.912 1.000 0.571 CB 1.511 22 residues pruned to eliminate duplicates Z: 18 20.707 1.787 0.536 0.877 1.000 0.529 CA 1.329 14 residues pruned to eliminate duplicates Z: 29 25.274 1.916 0.551 0.777 0.929 0.714 CB 1.356 29 residues pruned to eliminate duplicates Z: 31 27.370 1.936 0.571 0.755 0.967 0.467 CB 1.355 31 residues pruned to eliminate duplicates Z: 21 21.943 2.000 0.544 0.839 1.000 0.750 CA 1.186 21 residues pruned to eliminate duplicates Z: 22 25.266 1.877 0.557 0.868 0.952 0.381 CB 1.448 22 residues pruned to eliminate duplicates Z: 8 2.427 1.569 0.625 0.311 0.429 0.286 CB 1.035 Z: 12 11.576 1.938 0.333 0.640 0.818 0.727 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 16.593 1.904 0.289 0.890 1.000 1.000 CA 1.404 13 residues pruned to eliminate duplicates Z: 19 17.006 1.816 0.442 0.874 0.944 0.389 CB 1.179 19 residues pruned to eliminate duplicates Z: 19 9.429 1.796 0.019 0.571 0.833 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 23 23.909 1.947 0.608 0.825 1.000 0.727 CA 1.229 23 residues pruned to eliminate duplicates Z: 26 24.199 1.836 0.495 0.891 0.920 0.680 CB 1.377 26 residues pruned to eliminate duplicates Z: 19 10.182 1.620 0.507 0.513 0.833 0.444 CB 1.165 15 residues pruned to eliminate duplicates Z: 25 25.471 1.881 0.496 0.901 0.958 0.625 CB 1.376 25 residues pruned to eliminate duplicates Z: 6 5.595 1.724 0.357 0.734 1.000 0.800 CB 0.867 6 residues pruned to eliminate duplicates Z: 11 10.904 1.471 0.443 0.875 1.000 0.700 CA 1.182 11 residues pruned to eliminate duplicates Z: 8 6.183 1.698 -0.141 0.680 1.000 0.714 N 1.358 7 residues pruned to eliminate duplicates Z: 17 16.756 1.783 0.745 0.693 0.875 0.250 CB 1.290 17 residues pruned to eliminate duplicates Z: 25 20.889 1.866 0.264 0.905 0.958 0.792 CB 1.344 25 residues pruned to eliminate duplicates Z: 6 8.440 1.826 0.056 0.894 1.000 1.000 CB 1.404 6 residues pruned to eliminate duplicates Z: 11 13.486 1.936 0.798 0.871 0.900 0.400 CB 0.993 11 residues pruned to eliminate duplicates Z: 9 2.121 1.549 0.188 0.142 0.500 0.375 N 1.269 Z: 20 26.316 2.009 0.632 0.926 0.947 0.474 CB 1.363 20 residues pruned to eliminate duplicates Z: 14 15.788 1.770 0.401 0.792 1.000 0.462 CB 1.366 13 residues pruned to eliminate duplicates Z: 12 15.407 1.816 0.663 0.889 0.818 0.455 CA 1.355 12 residues pruned to eliminate duplicates Z: 21 26.601 2.059 0.661 0.829 0.950 0.700 CA 1.378 21 residues pruned to eliminate duplicates Z: 10 12.440 1.858 0.433 0.879 0.778 0.444 CB 1.452 10 residues pruned to eliminate duplicates Z: 24 20.151 1.785 0.305 0.927 0.957 0.783 CA 1.321 24 residues pruned to eliminate duplicates Z: 21 23.291 2.006 0.470 0.823 1.000 0.700 CA 1.334 21 residues pruned to eliminate duplicates Z: 22 24.417 1.901 0.390 0.929 0.952 0.905 CB 1.482 22 residues pruned to eliminate duplicates Z: 21 22.403 1.949 0.498 0.840 0.950 0.850 CB 1.348 21 residues pruned to eliminate duplicates Z: 11 10.919 1.884 0.157 0.766 1.000 0.800 CA 1.251 11 residues pruned to eliminate duplicates Z: 12 18.535 1.877 0.653 0.837 0.909 0.636 CB 1.481 12 residues pruned to eliminate duplicates Z: 6 3.044 1.428 0.077 0.343 0.800 0.800 CA 1.312 Z: 15 19.360 1.894 0.529 0.877 0.857 0.429 CB 1.513 15 residues pruned to eliminate duplicates Z: 10 11.816 1.743 0.270 0.841 1.000 0.778 CA 1.327 10 residues pruned to eliminate duplicates Z: 28 25.907 1.894 0.646 0.786 1.000 0.704 CB 1.243 28 residues pruned to eliminate duplicates Z: 21 34.314 2.044 0.645 0.831 1.000 0.650 CB 1.714 21 residues pruned to eliminate duplicates Z: 11 7.699 1.799 0.344 0.345 0.900 0.500 CB 1.324 9 residues pruned to eliminate duplicates Z: 21 21.813 1.835 0.331 0.895 1.000 0.750 CA 1.432 21 residues pruned to eliminate duplicates Z: 24 22.110 1.889 0.536 0.901 0.826 0.261 CB 1.373 24 residues pruned to eliminate duplicates Z: 40 27.493 1.905 0.481 0.692 0.897 0.641 CB 1.459 40 residues pruned to eliminate duplicates Z: 14 20.600 1.934 0.451 0.913 1.000 0.615 CA 1.441 14 residues pruned to eliminate duplicates Z: 10 13.669 1.888 0.507 0.778 1.000 0.778 CB 1.253 10 residues pruned to eliminate duplicates Z: 20 30.967 2.012 0.729 0.907 0.895 0.579 CB 1.623 20 residues pruned to eliminate duplicates Z: 28 28.667 1.921 0.743 0.776 0.963 0.593 CA 1.341 28 residues pruned to eliminate duplicates Z: 15 8.432 1.841 0.640 0.597 0.714 0.429 CB 0.952 15 residues pruned to eliminate duplicates Z: 19 12.919 1.961 0.379 0.613 0.889 0.556 CB 1.138 19 residues pruned to eliminate duplicates Z: 6 3.239 1.542 -0.103 0.396 1.000 0.200 CB 1.168 Z: 8 4.105 1.557 0.484 0.472 0.714 0.571 O 0.967 8 residues pruned to eliminate duplicates Z: 7 8.697 1.745 0.301 0.801 1.000 0.833 CB 1.202 7 residues pruned to eliminate duplicates Z: 18 19.424 1.753 0.701 0.906 0.882 0.353 CB 1.273 18 residues pruned to eliminate duplicates Z: 15 11.768 1.742 0.666 0.814 0.929 0.357 CB 0.889 15 residues pruned to eliminate duplicates Z: 10 6.101 1.578 0.355 0.415 0.778 0.333 CA 1.337 6 residues pruned to eliminate duplicates Z: 16 14.527 1.824 0.135 0.875 1.000 0.867 CB 1.318 16 residues pruned to eliminate duplicates Z: 22 25.129 1.828 0.853 0.920 0.952 0.333 CB 1.197 22 residues pruned to eliminate duplicates Z: 18 25.360 1.832 0.825 0.895 1.000 0.765 CB 1.319 18 residues pruned to eliminate duplicates Z: 13 11.218 1.968 0.143 0.684 0.917 0.750 CB 1.327 24 residues pruned to eliminate duplicates Z: 28 23.017 1.944 0.471 0.799 0.926 0.778 CA 1.288 28 residues pruned to eliminate duplicates Z: 26 21.260 1.823 0.365 0.891 0.960 0.800 CB 1.279 26 residues pruned to eliminate duplicates Z: 7 2.211 1.536 -0.062 0.329 0.667 0.667 CB 1.133 7 residues pruned to eliminate duplicates 7 1.951 1.348 0.194 0.236 0.667 0.333 N 1.008 ? Z: 15 10.048 1.559 0.533 0.520 0.929 0.643 CB 1.187 9 residues pruned to eliminate duplicates Z: 15 15.824 1.902 0.412 0.851 0.786 0.357 CB 1.483 15 residues pruned to eliminate duplicates Z: 12 17.493 1.707 0.622 0.805 1.000 0.636 CB 1.460 10 residues pruned to eliminate duplicates 7 1.694 1.228 0.198 0.504 0.833 0.667 CB 0.561 ? Z: 6 4.916 1.700 0.016 0.779 1.000 0.600 N 0.996 6 residues pruned to eliminate duplicates Z: 7 10.388 1.888 0.348 0.785 1.000 1.000 CA 1.297 7 residues pruned to eliminate duplicates Z: 8 2.037 1.310 0.310 0.283 0.857 0.286 N 0.668 Z: 10 8.473 1.819 0.402 0.835 0.889 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 21 28.245 1.979 0.353 0.864 1.000 0.950 CA 1.728 21 residues pruned to eliminate duplicates Z: 18 18.337 1.819 0.612 0.891 0.824 0.588 CA 1.324 18 residues pruned to eliminate duplicates Z: 20 20.416 2.008 0.467 0.839 0.895 0.684 CA 1.327 20 residues pruned to eliminate duplicates Z: 6 7.869 1.777 0.393 0.791 1.000 1.000 CB 1.101 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 12.797 1.817 0.209 0.681 0.923 0.769 CB 1.483 14 residues pruned to eliminate duplicates Z: 11 15.815 1.846 0.383 0.779 1.000 0.700 CA 1.532 11 residues pruned to eliminate duplicates Z: 17 10.895 1.743 0.221 0.657 0.812 0.688 CA 1.361 17 residues pruned to eliminate duplicates Z: 17 11.823 1.793 0.322 0.587 0.875 0.688 CB 1.311 17 residues pruned to eliminate duplicates Z: 15 11.240 1.752 0.337 0.550 0.857 0.571 CB 1.425 15 residues pruned to eliminate duplicates Z: 16 11.008 1.793 0.282 0.550 0.800 0.467 CB 1.472 16 residues pruned to eliminate duplicates Z: 13 14.538 1.835 0.282 0.699 1.000 0.750 CB 1.489 13 residues pruned to eliminate duplicates Z: 11 12.972 1.914 0.255 0.759 0.900 0.700 CA 1.508 11 residues pruned to eliminate duplicates Z: 12 13.850 1.850 0.514 0.762 0.909 0.273 CB 1.300 12 residues pruned to eliminate duplicates Z: 16 11.540 1.792 0.455 0.757 0.800 0.467 CB 1.137 16 residues pruned to eliminate duplicates Z: 20 20.650 1.861 0.476 0.875 0.947 0.632 CB 1.325 20 residues pruned to eliminate duplicates Z: 21 19.746 1.822 0.500 0.812 0.950 0.600 CB 1.296 21 residues pruned to eliminate duplicates Z: 19 19.722 1.866 0.448 0.860 0.944 0.611 CB 1.340 19 residues pruned to eliminate duplicates Z: 21 21.902 1.830 0.438 0.842 1.000 0.700 CB 1.386 21 residues pruned to eliminate duplicates Z: 21 19.531 1.835 0.326 0.864 1.000 0.750 CB 1.316 21 residues pruned to eliminate duplicates Z: 21 20.407 1.874 0.355 0.879 1.000 0.650 CB 1.303 21 residues pruned to eliminate duplicates Z: 16 12.077 1.770 0.345 0.798 0.933 0.667 CB 1.081 16 residues pruned to eliminate duplicates Z: 11 9.611 1.733 0.359 0.787 0.900 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 6.458 1.601 0.157 0.620 0.778 0.667 CB 1.335 10 residues pruned to eliminate duplicates Z: 33 18.640 1.872 0.408 0.545 0.906 0.562 CB 1.320 33 residues pruned to eliminate duplicates Z: 29 18.325 1.837 0.416 0.608 0.893 0.357 CB 1.346 29 residues pruned to eliminate duplicates Z: 28 19.130 1.956 0.472 0.666 0.852 0.593 CB 1.287 28 residues pruned to eliminate duplicates Z: 30 18.712 1.866 0.500 0.643 0.862 0.552 CB 1.260 30 residues pruned to eliminate duplicates Z: 21 24.280 1.985 0.603 0.863 0.950 0.700 CB 1.318 21 residues pruned to eliminate duplicates Z: 28 17.770 1.874 0.539 0.589 0.852 0.519 CB 1.278 28 residues pruned to eliminate duplicates Z: 30 18.112 1.874 0.463 0.571 0.862 0.586 CB 1.328 30 residues pruned to eliminate duplicates Z: 29 19.085 1.902 0.458 0.629 0.857 0.643 CB 1.344 29 residues pruned to eliminate duplicates Z: 29 16.269 1.865 0.438 0.624 0.821 0.536 CB 1.242 29 residues pruned to eliminate duplicates Z: 21 15.973 1.869 0.471 0.606 0.850 0.600 CB 1.382 21 residues pruned to eliminate duplicates Z: 31 18.595 1.842 0.504 0.657 0.933 0.600 CB 1.135 31 residues pruned to eliminate duplicates Z: 26 17.326 1.904 0.442 0.624 0.880 0.600 CB 1.277 26 residues pruned to eliminate duplicates Z: 28 16.872 1.856 0.492 0.611 0.889 0.519 CB 1.188 28 residues pruned to eliminate duplicates Z: 24 15.541 1.901 0.528 0.585 0.739 0.478 CB 1.392 24 residues pruned to eliminate duplicates Z: 22 20.473 1.958 0.549 0.664 0.857 0.381 CB 1.477 22 residues pruned to eliminate duplicates Z: 30 18.246 1.915 0.581 0.596 0.793 0.414 CB 1.287 30 residues pruned to eliminate duplicates Z: 32 17.320 1.819 0.463 0.558 0.806 0.581 CB 1.370 32 residues pruned to eliminate duplicates Z: 28 20.650 1.933 0.474 0.706 0.926 0.704 CB 1.249 28 residues pruned to eliminate duplicates Z: 20 17.195 1.923 0.635 0.647 0.842 0.474 CB 1.299 20 residues pruned to eliminate duplicates Z: 22 17.643 2.019 0.395 0.637 0.857 0.429 CB 1.402 22 residues pruned to eliminate duplicates Z: 23 20.651 1.976 0.468 0.634 0.909 0.500 CB 1.473 23 residues pruned to eliminate duplicates Z: 7 5.533 1.796 0.638 0.591 0.833 0.333 CB 0.844 5 residues pruned to eliminate duplicates Z: 7 5.159 1.667 0.715 0.665 0.833 0.667 CB 0.759 8 residues pruned to eliminate duplicates Z: 8 5.249 1.677 0.590 0.481 0.714 0.571 CB 1.062 6 residues pruned to eliminate duplicates Z: 15 9.543 1.690 0.498 0.794 0.929 0.643 CB 0.838 14 residues pruned to eliminate duplicates Z: 7 8.968 1.807 0.695 0.704 0.833 0.833 CB 1.191 7 residues pruned to eliminate duplicates Z: 28 20.099 1.852 0.667 0.595 0.926 0.593 CB 1.236 22 residues pruned to eliminate duplicates Z: 19 18.828 1.863 0.414 0.792 1.000 0.667 CA 1.304 19 residues pruned to eliminate duplicates Z: 10 5.410 1.706 0.209 0.543 0.667 0.444 CB 1.257 10 residues pruned to eliminate duplicates Z: 11 6.069 1.659 0.446 0.617 1.000 0.600 CB 0.717 11 residues pruned to eliminate duplicates Z: 12 7.790 1.787 0.468 0.797 1.000 0.727 CB 0.690 12 residues pruned to eliminate duplicates Z: 25 16.695 1.837 0.337 0.630 0.958 0.667 CB 1.281 25 residues pruned to eliminate duplicates Z: 8 8.253 1.921 0.310 0.789 0.857 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 17 11.020 1.816 0.544 0.716 0.875 0.500 CB 0.923 17 residues pruned to eliminate duplicates Z: 25 17.249 1.801 0.650 0.677 0.958 0.500 CB 1.050 25 residues pruned to eliminate duplicates Z: 20 12.111 1.782 0.519 0.618 0.842 0.421 CB 1.090 20 residues pruned to eliminate duplicates Z: 9 8.054 1.884 0.641 0.547 0.625 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 35 18.041 1.781 0.581 0.574 0.882 0.559 CB 1.159 35 residues pruned to eliminate duplicates Z: 28 19.794 1.923 0.589 0.615 0.852 0.556 CB 1.312 28 residues pruned to eliminate duplicates Z: 17 10.825 1.887 0.605 0.526 0.750 0.438 CB 1.162 17 residues pruned to eliminate duplicates Z: 13 18.197 1.986 0.796 0.630 0.833 0.417 CB 1.564 13 residues pruned to eliminate duplicates Z: 23 20.585 1.916 0.953 0.700 0.909 0.682 CB 1.075 23 residues pruned to eliminate duplicates Z: 26 26.912 1.920 0.735 0.711 1.000 0.560 CB 1.334 26 residues pruned to eliminate duplicates Z: 23 27.301 1.987 0.792 0.720 1.000 0.500 CB 1.340 23 residues pruned to eliminate duplicates Z: 19 25.828 2.003 0.843 0.675 1.000 0.444 CB 1.403 19 residues pruned to eliminate duplicates Z: 17 24.712 2.037 0.895 0.708 0.938 0.688 CB 1.413 17 residues pruned to eliminate duplicates Z: 47 32.653 1.950 0.586 0.692 0.957 0.739 CB 1.366 53 residues pruned to eliminate duplicates Z: 7 12.335 1.960 0.674 0.751 0.833 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 44 28.790 1.926 0.489 0.652 0.930 0.605 CB 1.429 44 residues pruned to eliminate duplicates Z: 39 19.818 1.818 0.490 0.633 0.868 0.342 CB 1.206 39 residues pruned to eliminate duplicates Z: 25 23.486 1.923 0.673 0.713 0.958 0.542 CB 1.282 25 residues pruned to eliminate duplicates Z: 29 26.783 1.935 0.654 0.795 1.000 0.607 CB 1.221 29 residues pruned to eliminate duplicates Z: 21 24.722 1.994 0.697 0.704 0.950 0.650 CB 1.428 21 residues pruned to eliminate duplicates Z: 23 21.560 1.933 0.653 0.658 0.909 0.409 CB 1.366 23 residues pruned to eliminate duplicates Z: 32 12.788 1.806 0.338 0.386 0.806 0.258 CB 1.331 32 residues pruned to eliminate duplicates Z: 47 26.796 1.886 0.594 0.674 0.891 0.543 CB 1.256 47 residues pruned to eliminate duplicates Z: 36 27.077 1.987 0.571 0.624 0.914 0.657 CB 1.427 36 residues pruned to eliminate duplicates Z: 39 27.979 1.972 0.534 0.653 0.921 0.632 CB 1.413 39 residues pruned to eliminate duplicates Z: 21 9.627 1.804 0.263 0.509 0.800 0.500 CB 1.171 21 residues pruned to eliminate duplicates Z: 9 3.632 1.769 0.053 0.220 0.875 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 53 30.047 1.925 0.503 0.718 0.942 0.538 CB 1.255 53 residues pruned to eliminate duplicates Z: 17 17.148 2.012 0.309 0.748 0.938 0.688 CB 1.390 17 residues pruned to eliminate duplicates Z: 50 30.753 1.916 0.616 0.700 0.939 0.510 CB 1.259 50 residues pruned to eliminate duplicates Z: 20 14.150 1.962 0.241 0.612 0.895 0.632 CB 1.339 20 residues pruned to eliminate duplicates Z: 15 16.649 2.017 0.490 0.760 0.929 0.571 CB 1.266 15 residues pruned to eliminate duplicates Z: 12 16.031 1.984 0.531 0.667 1.000 0.364 CB 1.363 12 residues pruned to eliminate duplicates Z: 14 26.108 2.045 0.838 0.927 1.000 0.538 CB 1.350 14 residues pruned to eliminate duplicates Z: 18 16.078 1.909 0.556 0.717 0.882 0.647 CB 1.223 18 residues pruned to eliminate duplicates Z: 18 17.828 1.904 0.948 0.762 0.882 0.235 CB 1.047 18 residues pruned to eliminate duplicates Z: 12 21.039 1.963 0.792 0.831 1.000 0.273 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 18.192 1.953 0.674 0.847 1.000 0.333 CB 1.193 13 residues pruned to eliminate duplicates Z: 15 20.837 2.043 0.840 0.929 0.929 0.571 CB 1.117 15 residues pruned to eliminate duplicates Z: 24 14.466 1.898 0.618 0.689 0.826 0.304 CB 1.000 24 residues pruned to eliminate duplicates Z: 20 16.802 1.797 0.668 0.875 0.842 0.368 CB 1.111 20 residues pruned to eliminate duplicates Z: 18 17.030 1.915 0.927 0.817 0.824 0.235 CB 1.032 18 residues pruned to eliminate duplicates Z: 9 10.270 1.897 0.232 0.772 1.000 0.750 CB 1.222 Z: 9 7.784 1.728 0.045 0.872 1.000 0.875 CB 1.110 9 residues pruned to eliminate duplicates Z: 8 8.250 1.829 0.139 0.829 1.000 0.429 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 9.680 1.899 0.337 0.753 0.875 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 11 9.973 1.818 0.332 0.874 0.900 0.600 CB 1.053 13 residues pruned to eliminate duplicates Z: 9 8.588 1.812 0.348 0.849 0.875 0.500 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 8.535 1.824 0.284 0.837 0.875 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 10.626 1.844 0.514 0.730 1.000 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 22 16.942 1.890 0.546 0.830 0.857 0.476 CB 1.110 21 residues pruned to eliminate duplicates Z: 15 14.010 1.781 0.231 0.875 0.929 0.571 CA 1.338 15 residues pruned to eliminate duplicates Z: 16 18.081 1.811 0.585 0.840 0.933 0.667 CA 1.300 15 residues pruned to eliminate duplicates Z: 25 21.600 1.801 0.307 0.870 1.000 0.708 CA 1.367 26 residues pruned to eliminate duplicates Z: 22 23.132 1.825 0.489 0.890 1.000 0.524 CA 1.337 22 residues pruned to eliminate duplicates Z: 13 21.144 2.011 0.389 0.884 1.000 0.583 CA 1.578 13 residues pruned to eliminate duplicates Z: 14 21.678 1.964 0.432 0.893 1.000 0.538 CB 1.535 14 residues pruned to eliminate duplicates Z: 11 12.495 1.784 0.481 0.643 1.000 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 17 20.218 1.841 0.634 0.812 0.875 0.562 CA 1.464 17 residues pruned to eliminate duplicates Z: 18 18.886 1.797 0.501 0.785 0.882 0.353 CB 1.497 18 residues pruned to eliminate duplicates Z: 16 20.809 1.876 0.512 0.837 0.933 0.333 CB 1.518 16 residues pruned to eliminate duplicates Z: 14 18.308 1.932 0.495 0.925 0.923 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 21 18.021 1.817 0.512 0.645 0.900 0.350 CB 1.424 21 residues pruned to eliminate duplicates Z: 21 27.144 1.873 0.692 0.886 1.000 0.450 CB 1.381 21 residues pruned to eliminate duplicates Z: 21 15.915 1.796 0.448 0.662 0.900 0.500 CB 1.309 21 residues pruned to eliminate duplicates Z: 23 22.979 1.873 0.660 0.762 0.909 0.500 CB 1.374 24 residues pruned to eliminate duplicates Z: 16 19.682 1.845 0.684 0.901 0.867 0.533 CA 1.347 16 residues pruned to eliminate duplicates Z: 20 25.558 1.926 0.683 0.877 0.947 0.526 CB 1.387 20 residues pruned to eliminate duplicates Z: 18 15.591 1.762 0.693 0.648 0.824 0.588 CA 1.341 18 residues pruned to eliminate duplicates Z: 21 14.771 1.817 0.500 0.663 0.850 0.350 CB 1.226 21 residues pruned to eliminate duplicates Z: 31 23.972 1.894 0.618 0.800 0.867 0.400 CB 1.267 32 residues pruned to eliminate duplicates Z: 15 16.810 1.858 0.700 0.821 0.857 0.571 CB 1.256 15 residues pruned to eliminate duplicates Z: 19 12.979 1.837 0.371 0.575 0.833 0.444 CB 1.357 19 residues pruned to eliminate duplicates Z: 24 19.728 1.923 0.488 0.804 0.783 0.435 CB 1.409 24 residues pruned to eliminate duplicates Z: 10 8.336 1.790 0.320 0.504 0.778 0.333 CB 1.506 10 residues pruned to eliminate duplicates Z: 10 7.059 1.866 0.060 0.464 0.889 0.444 CB 1.389 10 residues pruned to eliminate duplicates Z: 23 15.067 1.887 0.185 0.666 0.864 0.591 CB 1.426 23 residues pruned to eliminate duplicates Z: 28 27.370 1.875 0.714 0.781 0.852 0.296 CB 1.502 28 residues pruned to eliminate duplicates Z: 34 19.660 1.767 0.469 0.683 0.848 0.455 CB 1.313 34 residues pruned to eliminate duplicates Z: 32 29.597 1.909 0.596 0.783 0.935 0.258 CB 1.454 31 residues pruned to eliminate duplicates Z: 28 25.434 1.997 0.479 0.767 0.926 0.741 CA 1.413 28 residues pruned to eliminate duplicates Z: 32 26.097 1.979 0.531 0.662 0.903 0.516 CB 1.474 32 residues pruned to eliminate duplicates Z: 26 26.007 2.033 0.445 0.701 0.960 0.520 CA 1.537 26 residues pruned to eliminate duplicates Z: 46 30.104 1.886 0.511 0.749 0.889 0.467 CB 1.419 46 residues pruned to eliminate duplicates Z: 57 35.884 1.953 0.499 0.699 0.964 0.607 CB 1.416 59 residues pruned to eliminate duplicates Z: 29 27.708 1.933 0.637 0.752 0.964 0.607 CA 1.370 29 residues pruned to eliminate duplicates Z: 40 24.330 1.897 0.527 0.601 0.897 0.487 CB 1.361 40 residues pruned to eliminate duplicates Z: 23 24.828 2.055 0.657 0.685 0.909 0.500 CA 1.443 23 residues pruned to eliminate duplicates Z: 73 38.235 1.904 0.547 0.728 0.917 0.500 CB 1.359 73 residues pruned to eliminate duplicates Z: 44 22.288 1.860 0.508 0.604 0.884 0.558 CB 1.242 44 residues pruned to eliminate duplicates Z: 24 18.775 1.901 0.669 0.589 0.913 0.565 CA 1.241 24 residues pruned to eliminate duplicates Z: 22 24.739 2.023 0.668 0.769 0.905 0.571 CA 1.393 22 residues pruned to eliminate duplicates Z: 21 28.751 2.051 0.810 0.782 0.950 0.550 CA 1.421 21 residues pruned to eliminate duplicates Z: 50 32.480 1.899 0.560 0.766 0.878 0.429 CB 1.409 50 residues pruned to eliminate duplicates Z: 20 24.601 2.028 0.761 0.751 0.947 0.526 CA 1.333 20 residues pruned to eliminate duplicates Z: 31 29.586 2.010 0.575 0.716 0.967 0.567 CA 1.452 31 residues pruned to eliminate duplicates Z: 41 25.791 1.955 0.529 0.664 0.875 0.525 CB 1.339 41 residues pruned to eliminate duplicates Z: 21 26.394 2.073 0.730 0.798 0.900 0.500 CA 1.409 21 residues pruned to eliminate duplicates Z: 14 25.563 2.158 0.698 0.815 1.000 0.769 CA 1.471 14 residues pruned to eliminate duplicates Z: 72 38.478 1.965 0.472 0.633 0.930 0.577 CB 1.499 72 residues pruned to eliminate duplicates Z: 66 35.206 1.928 0.587 0.691 0.862 0.477 CB 1.390 66 residues pruned to eliminate duplicates Z: 31 29.258 2.052 0.559 0.719 0.900 0.600 CB 1.522 31 residues pruned to eliminate duplicates Z: 53 27.985 1.920 0.394 0.600 0.942 0.577 CB 1.399 53 residues pruned to eliminate duplicates Z: 45 28.860 1.925 0.542 0.623 0.886 0.545 CA 1.473 45 residues pruned to eliminate duplicates Z: 18 17.127 1.905 0.269 0.640 1.000 0.706 CB 1.508 18 residues pruned to eliminate duplicates Z: 11 8.398 1.879 0.101 0.694 0.900 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 30 28.351 2.047 0.538 0.749 0.897 0.621 CA 1.493 30 residues pruned to eliminate duplicates Z: 53 30.155 1.940 0.581 0.645 0.846 0.500 CB 1.407 53 residues pruned to eliminate duplicates Z: 12 9.125 1.878 0.275 0.611 0.909 0.545 CB 1.138 12 residues pruned to eliminate duplicates Z: 21 14.914 1.835 0.409 0.566 1.000 0.400 CB 1.210 21 residues pruned to eliminate duplicates Z: 23 13.116 1.795 0.367 0.559 0.818 0.500 CB 1.315 23 residues pruned to eliminate duplicates Z: 22 16.642 1.864 0.441 0.546 0.952 0.476 CB 1.357 22 residues pruned to eliminate duplicates Z: 21 13.249 1.864 0.338 0.546 0.900 0.400 CB 1.262 21 residues pruned to eliminate duplicates Z: 20 16.719 1.875 0.364 0.581 1.000 0.421 CB 1.387 20 residues pruned to eliminate duplicates Z: 32 23.042 1.941 0.304 0.680 0.968 0.613 CB 1.432 32 residues pruned to eliminate duplicates Z: 51 26.908 1.938 0.366 0.621 0.860 0.620 CB 1.491 51 residues pruned to eliminate duplicates Z: 22 13.837 1.842 0.241 0.522 0.857 0.381 CB 1.507 22 residues pruned to eliminate duplicates Z: 21 9.869 1.864 0.378 0.366 0.700 0.450 CA 1.418 21 residues pruned to eliminate duplicates Z: 11 4.415 1.628 0.600 0.135 0.700 0.300 CB 1.207 11 residues pruned to eliminate duplicates Z: 13 3.624 1.383 0.560 0.119 0.750 0.333 CB 1.045 13 residues pruned to eliminate duplicates Z: 33 24.072 1.920 0.339 0.657 0.938 0.688 CB 1.525 33 residues pruned to eliminate duplicates Z: 32 26.241 1.948 0.416 0.703 0.903 0.710 CB 1.573 32 residues pruned to eliminate duplicates Z: 23 15.458 1.801 0.355 0.620 0.909 0.727 CB 1.327 23 residues pruned to eliminate duplicates Z: 21 18.926 1.905 0.504 0.604 0.900 0.850 CB 1.486 21 residues pruned to eliminate duplicates Z: 41 21.240 1.896 0.474 0.554 0.825 0.550 CB 1.383 41 residues pruned to eliminate duplicates Z: 25 15.834 1.843 0.433 0.547 0.875 0.667 CB 1.335 25 residues pruned to eliminate duplicates Z: 39 28.882 1.991 0.394 0.696 0.947 0.711 CB 1.489 39 residues pruned to eliminate duplicates Z: 32 27.061 1.936 0.546 0.689 0.903 0.613 CB 1.512 32 residues pruned to eliminate duplicates Z: 21 18.519 1.943 0.458 0.636 0.900 0.450 CB 1.430 21 residues pruned to eliminate duplicates Z: 40 25.825 1.962 0.306 0.666 0.923 0.564 CB 1.499 40 residues pruned to eliminate duplicates Z: 37 24.681 1.872 0.512 0.656 0.889 0.583 CB 1.415 37 residues pruned to eliminate duplicates Z: 31 33.885 2.050 0.517 0.745 1.000 0.700 CB 1.597 31 residues pruned to eliminate duplicates Z: 31 33.004 2.058 0.494 0.726 0.967 0.733 CB 1.654 31 residues pruned to eliminate duplicates Z: 43 27.104 1.900 0.491 0.609 0.929 0.595 CB 1.434 43 residues pruned to eliminate duplicates Z: 41 29.669 1.972 0.542 0.638 0.900 0.550 CB 1.507 41 residues pruned to eliminate duplicates Z: 31 23.292 1.938 0.511 0.662 0.867 0.467 CB 1.442 31 residues pruned to eliminate duplicates Z: 23 32.480 2.011 0.581 0.810 0.955 0.545 CB 1.743 23 residues pruned to eliminate duplicates Z: 30 24.304 1.916 0.447 0.693 0.931 0.517 CB 1.465 30 residues pruned to eliminate duplicates Z: 38 30.121 1.990 0.455 0.686 0.973 0.730 CB 1.482 38 residues pruned to eliminate duplicates Z: 40 25.734 1.936 0.431 0.660 0.897 0.564 CB 1.428 40 residues pruned to eliminate duplicates Z: 31 31.611 2.034 0.529 0.720 0.933 0.567 CB 1.629 31 residues pruned to eliminate duplicates Z: 21 15.509 1.923 0.359 0.542 0.800 0.650 CB 1.593 21 residues pruned to eliminate duplicates Z: 40 32.465 1.965 0.537 0.675 0.949 0.667 CB 1.544 40 residues pruned to eliminate duplicates Z: 33 30.337 1.977 0.533 0.662 0.969 0.688 CB 1.572 33 residues pruned to eliminate duplicates Z: 31 32.942 2.040 0.564 0.715 0.933 0.667 CB 1.662 31 residues pruned to eliminate duplicates Z: 31 30.022 2.034 0.580 0.714 0.900 0.533 CB 1.562 31 residues pruned to eliminate duplicates Z: 16 12.874 1.866 0.194 0.549 1.000 0.600 CB 1.423 17 residues pruned to eliminate duplicates Z: 7 6.073 1.852 0.353 0.764 0.833 0.667 CB 0.939 7 residues pruned to eliminate duplicates Z: 38 21.694 1.914 0.429 0.633 0.865 0.405 CB 1.330 38 residues pruned to eliminate duplicates Z: 41 31.630 1.957 0.612 0.666 0.925 0.600 CB 1.470 41 residues pruned to eliminate duplicates Z: 42 28.781 1.877 0.524 0.665 0.976 0.537 CB 1.383 42 residues pruned to eliminate duplicates Z: 65 34.072 1.902 0.472 0.691 0.906 0.516 CB 1.410 65 residues pruned to eliminate duplicates Z: 31 29.782 2.016 0.487 0.750 0.900 0.567 CB 1.612 31 residues pruned to eliminate duplicates Z: 33 30.262 1.956 0.557 0.702 0.906 0.438 CB 1.612 33 residues pruned to eliminate duplicates Z: 37 27.523 1.926 0.428 0.655 0.972 0.611 CB 1.485 37 residues pruned to eliminate duplicates Z: 52 27.732 1.892 0.450 0.604 0.882 0.588 CB 1.453 52 residues pruned to eliminate duplicates Z: 28 22.152 1.836 0.358 0.791 0.963 0.741 CB 1.376 28 residues pruned to eliminate duplicates Z: 26 19.984 1.935 0.293 0.735 0.960 0.680 CB 1.348 26 residues pruned to eliminate duplicates Z: 26 22.852 1.929 0.479 0.743 0.960 0.840 CB 1.343 26 residues pruned to eliminate duplicates Z: 17 17.832 1.876 0.492 0.751 0.875 0.438 CA 1.455 17 residues pruned to eliminate duplicates Z: 25 20.909 1.946 0.335 0.773 0.958 0.708 CB 1.346 25 residues pruned to eliminate duplicates Z: 22 24.986 1.927 0.585 0.819 0.952 0.571 CB 1.420 22 residues pruned to eliminate duplicates Z: 25 19.255 1.951 0.290 0.803 0.917 0.625 CB 1.307 25 residues pruned to eliminate duplicates Z: 24 21.861 1.909 0.622 0.660 0.957 0.522 CB 1.327 24 residues pruned to eliminate duplicates Z: 20 20.763 1.883 0.710 0.783 0.895 0.789 CB 1.289 20 residues pruned to eliminate duplicates Z: 24 23.605 1.952 0.555 0.812 0.870 0.609 CB 1.421 24 residues pruned to eliminate duplicates Z: 20 21.424 1.871 0.660 0.733 0.947 0.684 CB 1.355 20 residues pruned to eliminate duplicates Z: 15 12.826 1.746 0.559 0.653 0.786 0.571 N 1.390 15 residues pruned to eliminate duplicates Z: 26 24.825 1.880 0.624 0.865 0.880 0.560 CB 1.354 26 residues pruned to eliminate duplicates Z: 29 22.767 1.835 0.681 0.681 0.857 0.393 CB 1.379 29 residues pruned to eliminate duplicates Z: 13 25.144 1.958 0.981 0.913 0.917 0.417 CA 1.446 13 residues pruned to eliminate duplicates Z: 35 21.625 1.835 0.560 0.744 0.824 0.471 CB 1.265 35 residues pruned to eliminate duplicates Z: 30 29.089 1.911 0.662 0.823 0.931 0.517 CB 1.380 30 residues pruned to eliminate duplicates Z: 19 23.346 1.758 0.863 0.879 0.944 0.556 CB 1.290 19 residues pruned to eliminate duplicates Z: 20 21.421 1.767 0.794 0.810 0.895 0.263 CB 1.323 20 residues pruned to eliminate duplicates Z: 19 19.061 1.760 0.706 0.795 0.944 0.444 CB 1.223 19 residues pruned to eliminate duplicates Z: 20 23.195 1.789 0.769 0.812 0.947 0.316 CB 1.353 20 residues pruned to eliminate duplicates Z: 24 25.326 1.911 0.856 0.911 0.826 0.522 CB 1.278 24 residues pruned to eliminate duplicates Z: 18 20.754 1.819 0.688 0.889 0.882 0.647 CB 1.337 18 residues pruned to eliminate duplicates Z: 20 17.013 1.760 0.589 0.815 0.842 0.368 CB 1.260 20 residues pruned to eliminate duplicates Z: 26 28.673 1.906 0.790 0.860 0.920 0.320 CB 1.343 26 residues pruned to eliminate duplicates Z: 8 3.824 1.704 0.895 0.409 0.571 0.286 N 0.861 8 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 21 B: 21 C: 6 D: 68 E: 133 CC for partial structure against native data = 35.02 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.434, Connect. = 0.702 for dens.mod. cycle 1 TimeTaking 50.12