null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:51:43 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: ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.ins Phases from ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.phi Native data from ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.hkl Listing output to ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.lst Phases output to ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.phs Poly-Ala trace output to ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 61 Allowed origin shift code: 8 32016 Reflections read from file ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.phi 32016 Reflections read from file ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.hkl 32016 Unique data, highest resolution = 1.501 Angstroms Anisotropic scaling: intensities multiplied by -0.000076h^2 -0.000076k^2 +0.000503l^2 +0.000000kl +0.000000hl -0.000076hk 113 Reflections with d > 1.701 and 0 in range 1.701 > d > 1.501 added Density sharpening factor set to 1.50 Fourier grid = 256 x 256 x 16 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.562 ** -f missing ?? ** = 0.258, Contrast = 0.050, Connect. = 0.615 for dens.mod. cycle 1 = 0.276, Contrast = 0.147, Connect. = 0.625 for dens.mod. cycle 2 = 0.290, Contrast = 0.306, Connect. = 0.732 for dens.mod. cycle 3 = 0.295, Contrast = 0.399, Connect. = 0.771 for dens.mod. cycle 4 = 0.298, Contrast = 0.448, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.475, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.492, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.506, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.516, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1719 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 317 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.209 1.997 1.122 0.479 0.714 0.714 CB 1.430 B: 43 44.471 2.314 0.686 0.592 0.952 0.714 CB 1.691 C: 9 8.839 1.754 0.640 0.416 0.875 0.625 CB 1.355 8 residues pruned to eliminate duplicates D: 31 37.545 2.244 0.882 0.565 1.000 0.667 CB 1.523 34 residues pruned to eliminate duplicates E: 17 35.314 2.111 0.978 0.910 1.000 1.000 CB 1.500 F: 12 24.985 2.239 0.658 0.899 1.000 0.818 CA 1.450 12 residues pruned to eliminate duplicates G: 14 20.939 2.064 0.606 0.803 0.846 0.846 CA 1.590 14 residues pruned to eliminate duplicates H: 12 26.087 2.248 0.549 0.940 1.000 0.818 CA 1.568 12 residues pruned to eliminate duplicates I: 11 14.775 2.001 0.229 0.892 1.000 1.000 CB 1.365 J: 14 19.345 2.013 0.459 0.906 1.000 0.923 CA 1.299 14 residues pruned to eliminate duplicates K: 8 13.321 2.092 0.326 0.868 0.857 0.714 CA 1.548 8 residues pruned to eliminate duplicates L: 13 21.759 2.003 0.618 0.904 1.000 0.917 CA 1.380 13 residues pruned to eliminate duplicates M: 13 28.448 2.165 0.594 0.902 1.000 1.000 CA 1.697 12 residues pruned to eliminate duplicates N: 12 24.666 2.248 0.591 0.921 1.000 1.000 CA 1.464 12 residues pruned to eliminate duplicates O: 18 30.031 2.083 0.740 0.853 0.941 0.824 CB 1.578 18 residues pruned to eliminate duplicates P: 8 26.804 2.137 1.033 0.908 1.000 0.571 CB 1.656 Q: 12 15.466 1.795 0.736 0.521 1.000 0.455 N 1.466 9 residues pruned to eliminate duplicates R: 19 26.091 1.952 0.893 0.836 0.889 0.722 CB 1.401 19 residues pruned to eliminate duplicates S: 9 23.399 2.013 0.893 0.898 1.000 0.625 CB 1.552 9 residues pruned to eliminate duplicates T: 13 27.495 2.089 0.848 0.920 1.000 0.750 CA 1.448 13 residues pruned to eliminate duplicates U: 9 20.000 1.980 0.778 0.892 1.000 0.875 CA 1.443 V: 18 28.579 2.041 0.791 0.846 1.000 0.765 CB 1.408 18 residues pruned to eliminate duplicates W: 12 20.609 2.195 0.312 0.931 1.000 1.000 CA 1.508 12 residues pruned to eliminate duplicates X: 46 43.757 2.269 0.784 0.596 0.933 0.689 CB 1.576 46 residues pruned to eliminate duplicates Y: 10 19.407 1.979 0.934 0.847 1.000 0.778 CB 1.255 9 residues pruned to eliminate duplicates Z: 10 12.958 1.885 0.674 0.531 1.000 0.778 CB 1.328 11 residues pruned to eliminate duplicates Z: 35 45.095 2.299 0.773 0.641 0.971 0.735 CB 1.714 35 residues pruned to eliminate duplicates Z: 35 32.812 2.280 0.805 0.520 0.853 0.588 CB 1.572 35 residues pruned to eliminate duplicates Z: 12 22.773 2.151 0.506 0.900 1.000 0.909 CA 1.514 12 residues pruned to eliminate duplicates Z: 10 17.831 2.003 0.801 0.868 0.889 0.778 CB 1.355 11 residues pruned to eliminate duplicates Z: 9 15.001 1.943 0.608 0.831 0.875 0.625 CB 1.457 9 residues pruned to eliminate duplicates Z: 9 15.205 1.972 0.476 0.910 1.000 1.000 CB 1.310 9 residues pruned to eliminate duplicates Z: 9 22.576 1.982 0.856 0.899 1.000 0.625 CB 1.551 8 residues pruned to eliminate duplicates Z: 23 21.290 1.901 0.456 0.818 0.909 0.682 CB 1.369 Z: 8 20.623 2.212 0.709 0.910 1.000 1.000 CB 1.463 Z: 11 19.659 1.934 0.498 0.892 1.000 0.700 CB 1.541 11 residues pruned to eliminate duplicates Z: 14 12.893 1.996 1.022 0.446 0.846 0.615 CB 1.107 14 residues pruned to eliminate duplicates Z: 8 14.289 2.056 0.475 0.824 1.000 0.857 CB 1.345 8 residues pruned to eliminate duplicates Z: 21 24.937 1.999 0.553 0.856 0.950 0.700 CB 1.395 21 residues pruned to eliminate duplicates Z: 13 29.982 2.148 0.710 0.891 1.000 0.917 CA 1.693 13 residues pruned to eliminate duplicates Z: 12 29.864 2.227 0.873 0.922 1.000 0.727 CA 1.518 12 residues pruned to eliminate duplicates Z: 7 11.476 2.117 0.172 0.885 0.833 0.500 CB 1.637 7 residues pruned to eliminate duplicates Z: 18 35.649 2.067 1.028 0.876 0.941 0.588 CA 1.593 18 residues pruned to eliminate duplicates Z: 17 31.558 2.057 0.826 0.862 1.000 0.875 CB 1.542 17 residues pruned to eliminate duplicates Z: 13 22.135 2.065 0.521 0.861 0.917 0.667 C 1.630 13 residues pruned to eliminate duplicates Z: 15 20.510 1.981 0.506 0.808 0.929 0.857 CA 1.513 15 residues pruned to eliminate duplicates Z: 10 10.234 2.022 -0.045 0.857 1.000 1.000 CB 1.302 10 residues pruned to eliminate duplicates Z: 11 20.422 2.022 0.615 0.791 1.000 0.600 CB 1.531 9 residues pruned to eliminate duplicates Z: 17 30.609 2.117 0.845 0.888 0.938 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 10 17.927 1.953 0.649 0.862 1.000 0.889 CB 1.362 9 residues pruned to eliminate duplicates Z: 69 46.363 2.135 0.719 0.514 0.941 0.721 CB 1.606 51 residues pruned to eliminate duplicates Z: 12 22.258 2.078 0.619 0.874 1.000 0.909 C 1.453 12 residues pruned to eliminate duplicates Z: 35 29.793 2.075 0.668 0.745 0.853 0.706 CB 1.390 32 residues pruned to eliminate duplicates Z: 11 20.300 1.827 0.789 0.877 1.000 0.900 CB 1.426 9 residues pruned to eliminate duplicates Z: 10 9.726 1.883 0.364 0.872 1.000 0.778 CB 0.920 10 residues pruned to eliminate duplicates Z: 12 20.730 2.169 0.498 0.872 1.000 0.818 CB 1.402 12 residues pruned to eliminate duplicates Z: 13 9.025 1.650 0.652 0.368 0.917 0.417 CA 1.201 Z: 38 37.635 1.921 0.855 0.826 0.946 0.649 CB 1.384 38 residues pruned to eliminate duplicates Z: 9 13.428 1.918 0.601 0.815 0.750 0.750 CB 1.568 9 residues pruned to eliminate duplicates Z: 14 21.176 2.029 0.310 0.858 1.000 0.769 CA 1.627 14 residues pruned to eliminate duplicates Z: 6 6.497 1.837 -0.166 0.821 1.000 0.800 CA 1.436 6 residues pruned to eliminate duplicates Z: 34 28.119 2.063 0.656 0.580 0.970 0.636 CB 1.368 14 residues pruned to eliminate duplicates Z: 6 7.830 2.043 0.166 0.879 1.000 0.800 CB 1.066 Z: 12 25.404 2.196 0.710 0.921 1.000 0.727 CA 1.435 12 residues pruned to eliminate duplicates Z: 24 23.361 1.889 0.659 0.829 0.913 0.478 CB 1.281 24 residues pruned to eliminate duplicates Z: 20 24.198 2.118 0.740 0.633 0.947 0.632 CB 1.403 20 residues pruned to eliminate duplicates Z: 18 13.911 1.866 0.628 0.521 1.000 0.588 CB 1.088 6 residues pruned to eliminate duplicates Z: 58 40.012 2.066 0.758 0.682 0.930 0.737 CB 1.327 58 residues pruned to eliminate duplicates Z: 7 9.703 1.924 0.082 0.872 1.000 0.833 CA 1.387 7 residues pruned to eliminate duplicates Z: 7 8.443 1.902 0.022 0.838 1.000 1.000 CA 1.325 7 residues pruned to eliminate duplicates Z: 7 4.097 1.479 0.175 0.793 1.000 1.000 CB 0.744 Z: 12 30.251 2.238 0.937 0.863 0.909 0.818 CA 1.698 12 residues pruned to eliminate duplicates Z: 8 8.136 1.671 0.158 0.890 1.000 0.857 CA 1.143 8 residues pruned to eliminate duplicates Z: 91 46.295 2.126 0.653 0.523 0.900 0.667 CB 1.508 84 residues pruned to eliminate duplicates Z: 9 23.419 2.174 0.909 0.889 1.000 0.875 CB 1.436 9 residues pruned to eliminate duplicates Z: 19 14.614 1.726 0.792 0.449 0.944 0.722 CB 1.242 21 residues pruned to eliminate duplicates Z: 7 9.763 1.848 0.312 0.851 1.000 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 10.510 1.922 0.443 0.905 1.000 0.714 CB 1.020 8 residues pruned to eliminate duplicates Z: 13 20.098 2.110 0.381 0.849 0.917 0.833 CA 1.609 13 residues pruned to eliminate duplicates Z: 24 19.611 1.808 0.699 0.731 0.913 0.522 CB 1.184 24 residues pruned to eliminate duplicates Z: 31 29.039 2.098 0.708 0.648 0.933 0.667 CB 1.381 31 residues pruned to eliminate duplicates Z: 18 40.053 2.099 1.085 0.873 1.000 0.765 CA 1.616 17 residues pruned to eliminate duplicates Z: 10 9.054 1.765 0.383 0.774 0.778 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 24 27.834 2.185 0.744 0.583 0.870 0.783 CB 1.617 24 residues pruned to eliminate duplicates Z: 26 23.764 1.910 0.674 0.541 0.920 0.600 CB 1.552 23 residues pruned to eliminate duplicates Z: 19 23.299 1.897 0.719 0.829 0.889 0.667 CB 1.426 19 residues pruned to eliminate duplicates Z: 30 30.815 2.083 0.788 0.642 0.931 0.655 CB 1.445 30 residues pruned to eliminate duplicates Z: 33 34.586 2.280 0.645 0.537 0.938 0.750 CB 1.676 33 residues pruned to eliminate duplicates Z: 12 33.577 2.266 1.016 0.937 1.000 1.000 CA 1.543 12 residues pruned to eliminate duplicates Z: 18 35.449 2.080 1.056 0.838 0.941 0.706 CB 1.597 18 residues pruned to eliminate duplicates Z: 25 16.843 1.933 0.331 0.479 0.875 0.500 CB 1.560 25 residues pruned to eliminate duplicates Z: 18 8.539 1.727 0.122 0.464 0.882 0.706 CA 1.257 18 residues pruned to eliminate duplicates Z: 9 8.471 1.695 0.301 0.832 1.000 0.625 CB 1.020 9 residues pruned to eliminate duplicates Z: 34 43.265 2.255 1.022 0.586 0.970 0.758 CB 1.569 34 residues pruned to eliminate duplicates Z: 38 39.057 1.975 0.876 0.808 0.973 0.622 CB 1.362 39 residues pruned to eliminate duplicates Z: 15 30.247 2.109 1.136 0.817 0.929 0.857 CB 1.467 15 residues pruned to eliminate duplicates Z: 11 10.569 1.692 0.432 0.845 0.900 0.700 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 4.861 1.523 0.141 0.689 1.000 0.600 C 1.052 6 residues pruned to eliminate duplicates Z: 47 46.262 2.293 0.889 0.591 0.870 0.674 CB 1.661 47 residues pruned to eliminate duplicates Z: 25 24.563 1.823 0.737 0.844 0.958 0.708 CB 1.230 25 residues pruned to eliminate duplicates Z: 20 22.536 1.852 0.537 0.879 0.947 0.737 CB 1.390 20 residues pruned to eliminate duplicates Z: 24 26.969 1.907 0.804 0.845 0.913 0.609 CB 1.330 24 residues pruned to eliminate duplicates Z: 70 49.384 2.240 0.662 0.568 0.913 0.638 CB 1.638 70 residues pruned to eliminate duplicates Z: 17 39.389 2.153 0.988 0.900 1.000 0.875 CB 1.643 17 residues pruned to eliminate duplicates Z: 10 19.397 2.048 0.475 0.851 1.000 1.000 CB 1.584 10 residues pruned to eliminate duplicates Z: 36 33.657 2.271 0.705 0.526 0.943 0.629 CB 1.519 36 residues pruned to eliminate duplicates Z: 83 35.413 1.964 0.624 0.575 0.902 0.634 CB 1.264 82 residues pruned to eliminate duplicates Z: 18 42.870 2.091 1.186 0.882 1.000 0.529 CA 1.646 17 residues pruned to eliminate duplicates Z: 7 9.967 2.006 0.263 0.834 1.000 0.833 CB 1.204 7 residues pruned to eliminate duplicates Z: 13 28.511 2.119 0.909 0.923 1.000 0.833 CA 1.430 13 residues pruned to eliminate duplicates Z: 11 8.962 1.652 0.385 0.843 0.900 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 6 8.920 2.100 0.148 0.609 1.000 0.800 CB 1.493 6 residues pruned to eliminate duplicates Z: 17 25.102 1.880 0.666 0.881 1.000 0.688 CB 1.452 17 residues pruned to eliminate duplicates Z: 18 28.887 2.022 0.963 0.840 0.882 0.765 CB 1.492 18 residues pruned to eliminate duplicates Z: 15 37.136 2.196 0.994 0.910 1.000 0.857 CB 1.607 15 residues pruned to eliminate duplicates Z: 21 19.016 1.988 0.792 0.551 0.850 0.500 CB 1.337 21 residues pruned to eliminate duplicates Z: 10 17.855 2.041 0.353 0.854 1.000 0.889 CB 1.592 10 residues pruned to eliminate duplicates Z: 10 15.345 1.838 0.659 0.890 1.000 0.556 CB 1.207 11 residues pruned to eliminate duplicates Z: 11 28.868 2.249 0.660 0.895 1.000 1.000 C 1.753 11 residues pruned to eliminate duplicates Z: 8 18.432 2.144 0.557 0.878 1.000 1.000 CB 1.514 8 residues pruned to eliminate duplicates Z: 12 28.429 2.210 0.802 0.924 1.000 0.636 CA 1.511 12 residues pruned to eliminate duplicates Z: 7 27.494 2.177 1.305 0.837 1.000 0.333 CB 1.674 7 residues pruned to eliminate duplicates Z: 11 17.680 2.012 0.476 0.814 1.000 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 48 31.767 2.050 0.672 0.509 0.915 0.638 CB 1.464 48 residues pruned to eliminate duplicates Z: 10 13.782 1.834 0.993 0.591 1.000 0.778 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 20.089 1.963 0.825 0.877 1.000 1.000 CB 1.357 10 residues pruned to eliminate duplicates Z: 10 26.438 2.243 0.649 0.896 1.000 1.000 CA 1.706 10 residues pruned to eliminate duplicates Z: 18 26.647 1.991 0.637 0.844 1.000 0.824 CB 1.476 18 residues pruned to eliminate duplicates Z: 20 24.256 2.006 0.869 0.612 0.947 0.526 CB 1.409 20 residues pruned to eliminate duplicates Z: 8 16.417 2.069 0.948 0.800 0.714 0.571 CB 1.658 8 residues pruned to eliminate duplicates Z: 22 27.078 1.915 0.770 0.856 0.952 0.667 CB 1.350 22 residues pruned to eliminate duplicates Z: 40 38.734 1.989 0.903 0.818 0.897 0.667 CB 1.386 40 residues pruned to eliminate duplicates Z: 9 11.190 1.866 0.617 0.834 0.875 0.875 CB 1.123 9 residues pruned to eliminate duplicates Z: 20 23.056 1.914 0.643 0.857 0.895 0.737 CB 1.385 20 residues pruned to eliminate duplicates Z: 39 30.186 2.031 0.630 0.727 0.895 0.684 CB 1.347 39 residues pruned to eliminate duplicates Z: 12 16.903 1.913 0.419 0.866 1.000 0.727 CB 1.375 12 residues pruned to eliminate duplicates Z: 19 36.861 2.147 0.976 0.822 0.944 0.611 CB 1.640 21 residues pruned to eliminate duplicates Z: 47 39.881 2.096 0.736 0.715 0.957 0.630 CB 1.391 47 residues pruned to eliminate duplicates Z: 13 25.684 2.051 0.816 0.860 0.917 0.833 C 1.596 13 residues pruned to eliminate duplicates Z: 8 12.486 1.774 0.684 0.856 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 23 31.504 2.223 1.021 0.563 0.955 0.636 CB 1.473 23 residues pruned to eliminate duplicates Z: 18 35.615 2.052 0.898 0.875 1.000 0.882 C 1.613 18 residues pruned to eliminate duplicates Z: 42 28.464 1.964 0.673 0.682 0.878 0.683 CB 1.304 42 residues pruned to eliminate duplicates Z: 9 9.525 1.843 0.330 0.862 1.000 0.750 CB 1.009 9 residues pruned to eliminate duplicates Z: 7 8.628 1.741 0.064 0.886 1.000 1.000 CB 1.372 7 residues pruned to eliminate duplicates Z: 13 29.378 2.110 0.753 0.873 1.000 0.833 CA 1.671 13 residues pruned to eliminate duplicates Z: 8 16.483 2.122 0.581 0.912 1.000 1.000 CB 1.315 8 residues pruned to eliminate duplicates Z: 41 35.708 1.923 0.717 0.814 0.950 0.600 CB 1.370 41 residues pruned to eliminate duplicates Z: 24 21.688 1.976 0.846 0.549 0.913 0.609 CB 1.296 24 residues pruned to eliminate duplicates Z: 17 32.399 2.151 0.654 0.893 1.000 0.812 CB 1.635 17 residues pruned to eliminate duplicates Z: 13 25.747 2.006 0.695 0.882 1.000 0.583 CB 1.580 13 residues pruned to eliminate duplicates Z: 11 15.314 1.960 0.798 0.824 1.000 0.800 CB 1.038 11 residues pruned to eliminate duplicates Z: 7 5.876 1.775 0.268 0.530 0.833 0.667 CB 1.242 7 residues pruned to eliminate duplicates Z: 18 15.124 1.812 0.660 0.578 1.000 0.824 CB 1.132 18 residues pruned to eliminate duplicates Z: 6 2.686 1.634 0.019 0.440 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 12.325 1.994 0.185 0.860 1.000 1.000 CA 1.715 6 residues pruned to eliminate duplicates Z: 18 25.024 1.939 0.642 0.895 1.000 0.765 CB 1.366 18 residues pruned to eliminate duplicates Z: 28 38.775 2.292 0.818 0.549 1.000 0.815 CB 1.708 28 residues pruned to eliminate duplicates Z: 19 15.012 1.945 0.371 0.561 0.944 0.667 CB 1.323 19 residues pruned to eliminate duplicates Z: 11 10.054 2.000 0.853 0.494 0.700 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 32 25.864 2.020 0.669 0.624 0.968 0.677 CB 1.267 32 residues pruned to eliminate duplicates Z: 8 13.652 1.974 0.520 0.867 0.857 0.429 CB 1.468 8 residues pruned to eliminate duplicates Z: 93 46.421 2.037 0.716 0.654 0.913 0.685 CB 1.314 108 residues pruned to eliminate duplicates Z: 7 9.617 1.652 0.583 0.832 1.000 0.500 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 9.297 1.877 0.443 0.854 1.000 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 51 32.622 2.056 0.646 0.656 0.940 0.600 CB 1.254 51 residues pruned to eliminate duplicates Z: 33 23.746 1.832 0.601 0.726 0.906 0.688 CB 1.288 33 residues pruned to eliminate duplicates Z: 25 36.491 2.113 0.880 0.633 0.958 0.750 CB 1.727 25 residues pruned to eliminate duplicates Z: 9 9.406 1.787 0.621 0.484 0.875 0.625 C 1.333 7 residues pruned to eliminate duplicates Z: 18 24.775 1.913 0.723 0.876 1.000 0.882 CB 1.325 18 residues pruned to eliminate duplicates Z: 17 33.078 2.084 0.889 0.872 1.000 0.688 CB 1.531 17 residues pruned to eliminate duplicates Z: 22 19.404 1.886 0.593 0.755 0.905 0.524 CB 1.241 22 residues pruned to eliminate duplicates Z: 18 31.246 2.030 0.974 0.840 0.941 0.706 CA 1.499 18 residues pruned to eliminate duplicates Z: 20 30.562 2.323 0.665 0.679 0.947 0.895 CB 1.623 20 residues pruned to eliminate duplicates Z: 19 24.799 2.031 0.809 0.656 0.944 0.778 CB 1.457 19 residues pruned to eliminate duplicates 8 1.794 1.126 0.416 0.334 1.000 0.429 CB 0.510 ? Z: 58 34.494 1.958 0.728 0.611 0.895 0.667 CB 1.358 58 residues pruned to eliminate duplicates Z: 14 19.641 1.926 0.550 0.821 0.923 0.538 CB 1.497 14 residues pruned to eliminate duplicates Z: 11 8.987 1.929 -0.016 0.855 1.000 1.000 CB 1.105 11 residues pruned to eliminate duplicates Z: 50 39.449 2.164 0.878 0.513 0.918 0.653 CB 1.491 50 residues pruned to eliminate duplicates Z: 18 35.540 2.102 0.886 0.865 1.000 0.765 CB 1.593 18 residues pruned to eliminate duplicates Z: 55 35.172 2.002 0.714 0.663 0.907 0.500 CB 1.322 55 residues pruned to eliminate duplicates Z: 11 14.686 2.003 0.277 0.874 0.900 0.800 CB 1.469 11 residues pruned to eliminate duplicates Z: 7 4.070 1.618 0.302 0.240 1.000 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 14.819 1.994 0.446 0.853 0.889 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 9 19.723 1.987 0.860 0.840 1.000 0.875 CB 1.408 9 residues pruned to eliminate duplicates Z: 6 4.329 1.341 0.499 0.681 0.800 0.600 N 1.019 6 residues pruned to eliminate duplicates Z: 63 36.828 1.937 0.602 0.664 0.968 0.629 CB 1.337 63 residues pruned to eliminate duplicates Z: 28 29.868 2.289 0.604 0.605 0.926 0.741 CB 1.530 28 residues pruned to eliminate duplicates Z: 84 38.387 1.958 0.572 0.623 0.952 0.602 CB 1.281 84 residues pruned to eliminate duplicates Z: 10 14.573 2.060 0.308 0.864 1.000 1.000 CB 1.322 10 residues pruned to eliminate duplicates Z: 8 13.880 1.892 0.460 0.771 1.000 0.714 CB 1.494 8 residues pruned to eliminate duplicates Z: 19 33.790 1.963 0.994 0.873 1.000 0.722 CB 1.482 19 residues pruned to eliminate duplicates Z: 35 28.392 2.067 0.641 0.531 0.912 0.647 CB 1.527 35 residues pruned to eliminate duplicates Z: 12 15.304 1.871 0.398 0.842 0.909 0.636 CB 1.446 12 residues pruned to eliminate duplicates Z: 11 19.973 2.194 0.667 0.584 1.000 0.600 CA 1.592 11 residues pruned to eliminate duplicates Z: 10 10.458 1.931 0.662 0.472 0.889 0.667 CB 1.256 10 residues pruned to eliminate duplicates Z: 10 10.019 1.946 0.397 0.447 0.889 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 11 18.958 1.880 0.740 0.837 1.000 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 47 35.776 2.049 0.714 0.650 0.957 0.565 CB 1.365 48 residues pruned to eliminate duplicates Z: 9 10.844 1.858 0.698 0.490 0.875 0.875 CB 1.402 9 residues pruned to eliminate duplicates Z: 10 15.504 1.998 0.286 0.853 1.000 0.778 C 1.487 10 residues pruned to eliminate duplicates Z: 32 40.017 2.234 0.833 0.572 0.968 0.645 CB 1.691 32 residues pruned to eliminate duplicates Z: 7 21.375 2.013 1.329 0.626 1.000 0.500 CA 1.653 7 residues pruned to eliminate duplicates Z: 8 4.121 1.503 0.023 0.621 1.000 0.571 CB 0.904 8 residues pruned to eliminate duplicates Z: 8 12.275 1.844 0.434 0.844 1.000 0.714 CB 1.305 8 residues pruned to eliminate duplicates Z: 10 8.408 1.634 0.652 0.395 0.889 0.444 C 1.305 10 residues pruned to eliminate duplicates Z: 6 7.938 1.615 1.436 0.554 0.800 0.800 CB 1.070 6 residues pruned to eliminate duplicates Z: 7 3.837 1.780 0.066 0.300 1.000 0.333 CA 1.031 7 residues pruned to eliminate duplicates Z: 7 6.503 1.784 0.391 0.806 0.833 0.667 CB 0.983 7 residues pruned to eliminate duplicates Z: 27 33.120 2.216 0.731 0.570 1.000 0.731 CB 1.583 27 residues pruned to eliminate duplicates Z: 22 23.104 1.967 0.600 0.730 0.905 0.476 CB 1.439 22 residues pruned to eliminate duplicates Z: 17 23.514 2.007 0.645 0.816 0.875 0.812 CB 1.546 17 residues pruned to eliminate duplicates Z: 6 9.002 1.831 0.131 0.838 1.000 0.800 CA 1.454 6 residues pruned to eliminate duplicates Z: 17 36.629 2.135 0.961 0.915 1.000 0.938 CB 1.546 17 residues pruned to eliminate duplicates Z: 12 20.627 2.151 0.626 0.627 1.000 0.727 CA 1.578 12 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 202 CC for partial structure against native data = 30.78 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.355, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.396, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.495, Connect. = 0.815 for dens.mod. cycle 3 = 0.300, Contrast = 0.500, Connect. = 0.815 for dens.mod. cycle 4 = 0.299, Contrast = 0.513, Connect. = 0.816 for dens.mod. cycle 5 = 0.299, Contrast = 0.518, Connect. = 0.817 for dens.mod. cycle 6 = 0.299, Contrast = 0.527, Connect. = 0.818 for dens.mod. cycle 7 = 0.299, Contrast = 0.531, Connect. = 0.818 for dens.mod. cycle 8 = 0.299, Contrast = 0.537, Connect. = 0.819 for dens.mod. cycle 9 = 0.299, Contrast = 0.540, Connect. = 0.819 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1752 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 343 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 58 44.949 2.368 0.426 0.531 0.912 0.649 CB 1.873 B: 71 51.417 2.301 0.643 0.559 0.914 0.657 CB 1.679 34 residues pruned to eliminate duplicates C: 18 37.245 2.248 0.588 0.879 1.000 0.882 C 1.834 D: 12 25.552 2.412 0.376 0.883 0.909 0.909 CA 1.846 12 residues pruned to eliminate duplicates E: 13 21.995 2.285 0.304 0.873 0.917 0.917 CB 1.694 13 residues pruned to eliminate duplicates F: 12 25.679 2.361 0.417 0.896 0.909 0.909 CA 1.823 12 residues pruned to eliminate duplicates G: 12 29.156 2.391 0.571 0.895 0.909 0.909 CB 1.845 12 residues pruned to eliminate duplicates H: 18 44.327 2.243 0.909 0.872 1.000 0.706 C 1.830 18 residues pruned to eliminate duplicates I: 44 45.570 2.444 0.593 0.586 0.907 0.744 CB 1.812 44 residues pruned to eliminate duplicates J: 12 33.834 2.396 0.836 0.884 0.909 0.818 CA 1.844 12 residues pruned to eliminate duplicates K: 12 16.996 2.074 0.173 0.872 1.000 0.909 CB 1.536 L: 12 38.564 2.409 0.878 0.926 1.000 0.909 CA 1.803 12 residues pruned to eliminate duplicates M: 49 52.188 2.430 0.647 0.595 0.938 0.708 CB 1.834 49 residues pruned to eliminate duplicates N: 17 42.186 2.342 0.681 0.908 1.000 0.812 CA 1.903 17 residues pruned to eliminate duplicates O: 13 25.346 2.273 0.481 0.855 1.000 0.750 CB 1.605 13 residues pruned to eliminate duplicates P: 18 38.042 2.241 0.653 0.873 1.000 0.824 C 1.814 18 residues pruned to eliminate duplicates Q: 11 22.472 2.232 0.745 0.800 0.900 0.600 CB 1.559 11 residues pruned to eliminate duplicates R: 69 58.957 2.381 0.544 0.572 0.941 0.662 CB 1.928 69 residues pruned to eliminate duplicates S: 12 17.062 2.068 0.212 0.890 1.000 0.909 CB 1.476 12 residues pruned to eliminate duplicates T: 37 34.704 2.329 0.640 0.542 0.861 0.639 CB 1.688 37 residues pruned to eliminate duplicates U: 19 32.055 2.151 0.612 0.877 0.889 0.667 CA 1.780 19 residues pruned to eliminate duplicates V: 12 20.516 2.353 0.185 0.900 0.909 0.909 CB 1.743 12 residues pruned to eliminate duplicates W: 11 17.515 2.111 0.343 0.873 1.000 0.800 CB 1.423 11 residues pruned to eliminate duplicates X: 19 39.990 2.143 0.821 0.843 1.000 0.722 CA 1.798 19 residues pruned to eliminate duplicates Y: 12 30.688 2.373 0.545 0.931 1.000 0.727 CA 1.764 12 residues pruned to eliminate duplicates Z: 42 45.802 2.095 0.624 0.834 0.951 0.732 CB 1.656 18 residues pruned to eliminate duplicates Z: 18 30.863 2.203 0.547 0.818 0.941 0.647 CA 1.770 18 residues pruned to eliminate duplicates Z: 13 23.160 2.208 0.259 0.859 1.000 0.833 CA 1.769 13 residues pruned to eliminate duplicates Z: 10 15.870 2.164 0.442 0.728 1.000 0.778 CB 1.381 Z: 9 27.832 2.219 0.640 0.910 1.000 0.625 C 1.918 9 residues pruned to eliminate duplicates Z: 18 38.604 2.255 0.689 0.887 0.941 0.765 CA 1.882 18 residues pruned to eliminate duplicates Z: 18 34.618 2.406 0.719 0.636 1.000 0.765 CB 1.787 18 residues pruned to eliminate duplicates Z: 73 49.368 2.291 0.481 0.552 0.903 0.639 CB 1.806 73 residues pruned to eliminate duplicates Z: 9 22.043 2.135 0.611 0.902 1.000 1.000 CB 1.615 10 residues pruned to eliminate duplicates Z: 33 39.720 2.464 0.571 0.529 0.938 0.719 CB 1.881 33 residues pruned to eliminate duplicates Z: 44 49.311 2.458 0.678 0.588 0.907 0.698 CB 1.848 44 residues pruned to eliminate duplicates Z: 9 15.966 2.050 0.696 0.743 0.750 0.625 CA 1.741 9 residues pruned to eliminate duplicates Z: 8 8.604 1.955 0.767 0.452 0.714 0.571 C 1.384 Z: 18 37.179 2.218 0.677 0.884 1.000 0.765 CA 1.752 18 residues pruned to eliminate duplicates Z: 12 28.293 2.379 0.389 0.878 1.000 0.909 CB 1.874 12 residues pruned to eliminate duplicates Z: 92 62.306 2.333 0.614 0.538 0.934 0.681 CB 1.789 92 residues pruned to eliminate duplicates Z: 8 10.568 1.897 0.037 0.848 1.000 1.000 CA 1.506 8 residues pruned to eliminate duplicates Z: 19 33.253 2.150 0.653 0.880 0.944 0.778 CA 1.692 19 residues pruned to eliminate duplicates Z: 9 16.416 2.198 0.387 0.840 1.000 0.750 CB 1.421 9 residues pruned to eliminate duplicates Z: 23 29.522 2.195 0.508 0.804 0.864 0.682 CB 1.688 23 residues pruned to eliminate duplicates Z: 13 27.226 2.267 0.449 0.885 1.000 0.833 C 1.727 13 residues pruned to eliminate duplicates Z: 8 26.604 2.176 1.018 0.891 0.857 0.714 C 1.922 8 residues pruned to eliminate duplicates Z: 10 19.012 1.961 0.622 0.899 1.000 0.667 C 1.425 10 residues pruned to eliminate duplicates Z: 27 33.239 2.235 0.597 0.611 0.962 0.692 CB 1.710 27 residues pruned to eliminate duplicates Z: 18 35.296 2.181 0.792 0.904 0.941 0.706 C 1.656 18 residues pruned to eliminate duplicates Z: 107 53.833 2.223 0.470 0.549 0.915 0.660 CB 1.667 88 residues pruned to eliminate duplicates Z: 9 12.973 2.045 0.579 0.881 0.875 0.875 CB 1.176 Z: 29 29.277 2.154 0.684 0.563 0.893 0.536 CB 1.607 29 residues pruned to eliminate duplicates Z: 32 27.630 2.109 0.560 0.479 0.871 0.613 CA 1.768 31 residues pruned to eliminate duplicates Z: 73 54.371 2.298 0.716 0.552 0.931 0.653 CB 1.659 73 residues pruned to eliminate duplicates Z: 8 17.494 2.143 0.520 0.873 1.000 0.857 C 1.478 8 residues pruned to eliminate duplicates Z: 9 17.532 1.928 0.703 0.908 1.000 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 12 37.804 2.375 0.878 0.927 1.000 0.909 CA 1.790 12 residues pruned to eliminate duplicates Z: 18 15.702 2.055 -0.089 0.870 0.941 0.765 CA 1.578 18 residues pruned to eliminate duplicates Z: 68 49.945 2.297 0.648 0.547 0.955 0.746 CB 1.611 68 residues pruned to eliminate duplicates Z: 33 26.563 2.086 0.426 0.534 0.938 0.656 CB 1.628 33 residues pruned to eliminate duplicates Z: 10 24.409 2.104 0.972 0.877 0.889 0.667 CB 1.602 10 residues pruned to eliminate duplicates Z: 8 9.238 2.048 0.115 0.659 0.857 0.429 CA 1.540 8 residues pruned to eliminate duplicates Z: 64 51.973 2.347 0.640 0.544 0.952 0.714 CB 1.711 64 residues pruned to eliminate duplicates Z: 18 23.565 2.025 0.404 0.868 1.000 0.765 CA 1.471 18 residues pruned to eliminate duplicates Z: 18 40.384 2.257 0.713 0.876 1.000 0.824 CA 1.842 18 residues pruned to eliminate duplicates Z: 19 18.686 2.014 0.713 0.478 1.000 0.722 CB 1.305 19 residues pruned to eliminate duplicates Z: 9 18.274 2.177 0.563 0.830 1.000 1.000 CB 1.428 9 residues pruned to eliminate duplicates Z: 18 28.664 2.164 0.529 0.827 0.882 0.765 CA 1.794 18 residues pruned to eliminate duplicates Z: 34 42.320 2.389 0.740 0.528 0.939 0.636 CB 1.835 34 residues pruned to eliminate duplicates Z: 6 10.737 2.046 -0.087 0.867 1.000 1.000 N 1.881 6 residues pruned to eliminate duplicates Z: 18 36.618 2.232 0.585 0.877 1.000 0.765 C 1.823 18 residues pruned to eliminate duplicates Z: 12 25.578 2.340 0.372 0.887 1.000 0.909 CB 1.732 12 residues pruned to eliminate duplicates Z: 13 11.968 1.886 0.782 0.464 0.833 0.417 CB 1.280 Z: 7 8.034 1.901 0.136 0.617 0.833 0.667 C 1.632 7 residues pruned to eliminate duplicates Z: 13 22.797 2.228 0.300 0.875 1.000 0.833 CB 1.653 13 residues pruned to eliminate duplicates Z: 14 24.309 2.144 0.333 0.898 1.000 0.923 CA 1.688 14 residues pruned to eliminate duplicates Z: 19 39.083 2.167 0.800 0.860 1.000 0.778 CA 1.736 18 residues pruned to eliminate duplicates Z: 45 41.916 2.339 0.582 0.532 0.886 0.545 CB 1.868 45 residues pruned to eliminate duplicates Z: 8 11.310 2.019 0.105 0.732 1.000 0.571 CA 1.555 8 residues pruned to eliminate duplicates Z: 58 43.090 2.214 0.440 0.692 0.930 0.754 CB 1.616 56 residues pruned to eliminate duplicates Z: 7 9.774 2.077 0.107 0.761 0.833 0.667 CB 1.652 7 residues pruned to eliminate duplicates Z: 12 21.475 2.159 0.248 0.863 1.000 0.818 C 1.762 12 residues pruned to eliminate duplicates Z: 14 21.260 2.162 0.398 0.803 0.923 0.692 CB 1.622 14 residues pruned to eliminate duplicates Z: 19 32.653 2.160 0.537 0.892 0.944 0.667 CA 1.763 19 residues pruned to eliminate duplicates Z: 18 37.960 2.237 0.702 0.844 1.000 0.824 C 1.798 18 residues pruned to eliminate duplicates Z: 46 42.549 2.385 0.524 0.593 0.911 0.644 CB 1.753 46 residues pruned to eliminate duplicates Z: 10 19.267 2.151 0.485 0.869 1.000 0.778 CB 1.469 10 residues pruned to eliminate duplicates Z: 57 44.763 2.226 0.438 0.713 0.946 0.750 CB 1.627 57 residues pruned to eliminate duplicates Z: 6 10.724 2.001 -0.080 0.893 1.000 1.000 CA 1.871 6 residues pruned to eliminate duplicates Z: 32 38.718 2.405 0.748 0.550 0.903 0.710 CB 1.744 32 residues pruned to eliminate duplicates Z: 19 35.772 2.147 0.872 0.848 0.944 0.667 CA 1.648 19 residues pruned to eliminate duplicates Z: 23 25.537 2.239 0.359 0.545 0.909 0.545 CA 1.883 24 residues pruned to eliminate duplicates Z: 10 12.342 1.845 0.202 0.866 1.000 0.889 CB 1.358 10 residues pruned to eliminate duplicates Z: 10 21.673 2.093 0.672 0.831 1.000 0.667 CA 1.551 10 residues pruned to eliminate duplicates Z: 9 18.151 1.901 0.747 0.829 0.875 0.500 CB 1.662 8 residues pruned to eliminate duplicates Z: 25 26.944 2.042 0.302 0.797 0.958 0.458 C 1.663 25 residues pruned to eliminate duplicates Z: 10 17.408 2.000 0.597 0.836 0.889 0.667 CB 1.530 10 residues pruned to eliminate duplicates Z: 16 34.470 2.214 0.571 0.895 1.000 0.800 CB 1.835 16 residues pruned to eliminate duplicates Z: 14 19.415 2.120 0.103 0.864 1.000 0.846 CA 1.688 14 residues pruned to eliminate duplicates Z: 120 66.113 2.204 0.620 0.662 0.924 0.605 CB 1.580 122 residues pruned to eliminate duplicates Z: 13 21.997 2.167 0.468 0.884 0.917 0.750 CB 1.573 13 residues pruned to eliminate duplicates Z: 9 17.679 2.153 0.183 0.851 1.000 0.500 C 1.816 9 residues pruned to eliminate duplicates Z: 7 26.094 2.263 0.791 0.888 1.000 0.667 C 1.893 7 residues pruned to eliminate duplicates Z: 24 20.448 2.109 0.515 0.435 1.000 0.696 CB 1.427 24 residues pruned to eliminate duplicates Z: 19 28.048 2.084 0.455 0.870 0.944 0.556 CA 1.685 19 residues pruned to eliminate duplicates Z: 32 28.074 2.210 0.271 0.635 1.000 0.710 CB 1.581 32 residues pruned to eliminate duplicates Z: 18 36.800 2.199 0.591 0.892 1.000 0.824 CB 1.833 18 residues pruned to eliminate duplicates Z: 48 49.321 2.407 0.629 0.598 0.957 0.681 CB 1.746 48 residues pruned to eliminate duplicates Z: 25 26.359 2.027 0.349 0.795 0.958 0.500 CA 1.586 25 residues pruned to eliminate duplicates Z: 18 37.184 2.237 0.711 0.871 1.000 0.765 CA 1.719 18 residues pruned to eliminate duplicates Z: 7 16.396 2.127 0.511 0.882 1.000 0.833 CB 1.506 7 residues pruned to eliminate duplicates Z: 10 10.594 2.061 0.139 0.518 0.889 0.444 C 1.662 10 residues pruned to eliminate duplicates Z: 25 25.951 2.032 0.430 0.821 0.875 0.625 CA 1.576 25 residues pruned to eliminate duplicates Z: 7 10.051 2.080 -0.097 0.858 1.000 0.833 CB 1.609 7 residues pruned to eliminate duplicates Z: 18 36.956 2.255 0.613 0.873 1.000 0.882 CA 1.795 18 residues pruned to eliminate duplicates Z: 43 46.919 2.092 0.631 0.843 0.929 0.690 CB 1.701 43 residues pruned to eliminate duplicates Z: 12 21.660 2.056 0.404 0.870 1.000 0.818 CB 1.652 12 residues pruned to eliminate duplicates Z: 10 14.694 1.913 0.270 0.838 1.000 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 10 11.236 1.756 0.355 0.805 1.000 0.556 CB 1.206 10 residues pruned to eliminate duplicates Z: 18 36.377 2.254 0.676 0.878 0.941 0.824 C 1.800 18 residues pruned to eliminate duplicates Z: 13 28.088 2.244 0.544 0.869 1.000 0.833 CB 1.710 13 residues pruned to eliminate duplicates Z: 10 11.100 1.741 0.284 0.832 1.000 1.000 CB 1.243 10 residues pruned to eliminate duplicates Z: 25 28.689 1.987 0.410 0.862 0.958 0.833 C 1.602 25 residues pruned to eliminate duplicates Z: 33 45.195 2.268 0.711 0.737 0.969 0.656 CB 1.718 33 residues pruned to eliminate duplicates Z: 12 28.097 2.357 0.477 0.891 1.000 0.818 CA 1.750 12 residues pruned to eliminate duplicates Z: 13 22.548 2.064 0.760 0.870 1.000 0.750 C 1.309 13 residues pruned to eliminate duplicates Z: 6 10.106 1.963 0.103 0.811 1.000 0.800 CB 1.592 6 residues pruned to eliminate duplicates Z: 19 32.057 2.102 0.732 0.787 0.944 0.556 CA 1.708 19 residues pruned to eliminate duplicates Z: 21 27.420 2.009 0.574 0.868 0.900 0.750 CA 1.575 21 residues pruned to eliminate duplicates Z: 8 9.814 1.851 0.177 0.847 0.857 0.429 CA 1.474 8 residues pruned to eliminate duplicates Z: 13 24.701 2.224 0.259 0.901 1.000 0.917 CB 1.817 13 residues pruned to eliminate duplicates Z: 8 11.001 2.034 0.373 0.876 1.000 0.714 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 5.444 1.820 -0.086 0.610 0.833 0.500 CB 1.444 7 residues pruned to eliminate duplicates Z: 12 24.512 2.296 0.447 0.901 0.909 0.727 CA 1.746 12 residues pruned to eliminate duplicates Z: 132 71.191 2.238 0.588 0.649 0.947 0.626 CB 1.609 115 residues pruned to eliminate duplicates Z: 10 19.960 2.105 0.635 0.834 1.000 0.556 CB 1.449 10 residues pruned to eliminate duplicates Z: 31 21.673 2.066 0.549 0.434 0.900 0.567 CB 1.471 31 residues pruned to eliminate duplicates Z: 45 54.240 2.447 0.733 0.599 0.955 0.682 CB 1.839 45 residues pruned to eliminate duplicates Z: 23 31.682 2.123 0.400 0.853 1.000 0.727 CA 1.679 23 residues pruned to eliminate duplicates Z: 10 16.406 1.874 0.424 0.896 1.000 1.000 CA 1.467 10 residues pruned to eliminate duplicates Z: 9 12.815 2.037 0.435 0.888 1.000 0.750 CB 1.116 9 residues pruned to eliminate duplicates Z: 75 50.025 2.188 0.581 0.638 0.905 0.649 CB 1.631 75 residues pruned to eliminate duplicates Z: 10 25.540 2.361 0.691 0.916 0.889 0.556 C 1.695 10 residues pruned to eliminate duplicates Z: 6 10.390 1.815 0.419 0.844 1.000 1.000 C 1.343 6 residues pruned to eliminate duplicates Z: 10 21.112 2.126 0.575 0.837 1.000 0.778 CA 1.572 10 residues pruned to eliminate duplicates Z: 12 30.409 2.347 0.721 0.847 1.000 0.727 CB 1.685 12 residues pruned to eliminate duplicates Z: 66 50.953 2.301 0.669 0.534 0.938 0.723 CB 1.696 66 residues pruned to eliminate duplicates Z: 40 24.985 2.061 0.420 0.503 0.949 0.692 CB 1.436 40 residues pruned to eliminate duplicates Z: 11 14.647 1.972 0.666 0.530 0.900 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 9 8.700 1.942 -0.017 0.870 1.000 0.875 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 13.036 1.891 0.324 0.895 1.000 0.778 CB 1.244 10 residues pruned to eliminate duplicates Z: 54 29.149 2.082 0.310 0.627 0.906 0.623 CB 1.439 54 residues pruned to eliminate duplicates Z: 10 12.312 1.711 0.381 0.824 1.000 0.667 CB 1.311 10 residues pruned to eliminate duplicates Z: 10 15.268 1.944 0.280 0.890 1.000 1.000 CB 1.471 10 residues pruned to eliminate duplicates Z: 8 12.006 1.914 0.461 0.860 1.000 0.714 CB 1.193 8 residues pruned to eliminate duplicates Z: 9 14.951 2.011 0.579 0.885 1.000 1.000 CB 1.202 9 residues pruned to eliminate duplicates Z: 107 58.794 2.248 0.501 0.597 0.943 0.660 CB 1.635 107 residues pruned to eliminate duplicates Z: 20 18.025 2.010 0.102 0.801 0.947 0.737 CB 1.514 20 residues pruned to eliminate duplicates Z: 6 4.814 2.043 -0.242 0.452 1.000 0.600 CA 1.461 6 residues pruned to eliminate duplicates Z: 8 9.370 2.055 0.238 0.534 0.857 0.857 CA 1.571 8 residues pruned to eliminate duplicates Z: 7 12.541 2.011 0.264 0.716 1.000 0.667 CA 1.656 7 residues pruned to eliminate duplicates Z: 6 3.376 1.464 0.234 0.307 1.000 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 25 35.627 2.054 0.578 0.846 1.000 0.625 CA 1.666 25 residues pruned to eliminate duplicates Z: 7 14.406 2.188 0.219 0.829 1.000 0.833 CA 1.660 7 residues pruned to eliminate duplicates Z: 92 57.526 2.231 0.565 0.668 0.912 0.626 CB 1.621 92 residues pruned to eliminate duplicates Z: 12 39.298 2.308 1.021 0.922 1.000 0.727 CA 1.787 12 residues pruned to eliminate duplicates Z: 7 14.905 2.190 0.220 0.861 1.000 0.833 CA 1.673 7 residues pruned to eliminate duplicates Z: 26 31.293 1.973 0.593 0.823 0.960 0.520 CB 1.568 26 residues pruned to eliminate duplicates Z: 7 6.966 1.948 -0.295 0.844 1.000 0.667 CA 1.540 7 residues pruned to eliminate duplicates Z: 6 5.662 1.925 0.066 0.556 0.800 0.400 C 1.460 6 residues pruned to eliminate duplicates Z: 11 13.530 2.077 0.145 0.818 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 46 47.243 2.248 0.718 0.701 0.956 0.600 CB 1.589 46 residues pruned to eliminate duplicates Z: 25 22.741 2.011 0.453 0.548 0.958 0.667 CB 1.583 25 residues pruned to eliminate duplicates Z: 25 34.474 2.229 0.675 0.595 0.958 0.625 C 1.797 25 residues pruned to eliminate duplicates Z: 83 47.106 2.255 0.520 0.532 0.927 0.610 CB 1.586 83 residues pruned to eliminate duplicates Z: 12 15.533 2.017 0.103 0.900 1.000 0.909 CB 1.503 12 residues pruned to eliminate duplicates Z: 6 3.161 1.246 0.386 0.806 1.000 1.000 CA 0.627 Z: 29 21.772 2.034 0.499 0.506 0.929 0.607 CB 1.444 29 residues pruned to eliminate duplicates Z: 24 27.830 2.032 0.554 0.832 0.870 0.652 CB 1.587 24 residues pruned to eliminate duplicates Z: 11 15.167 2.074 0.505 0.709 0.900 0.700 CB 1.411 17 residues pruned to eliminate duplicates Z: 9 15.330 2.274 0.765 0.618 0.875 0.750 CA 1.380 9 residues pruned to eliminate duplicates Z: 8 8.563 1.929 0.084 0.653 0.857 0.857 CA 1.567 8 residues pruned to eliminate duplicates Z: 16 28.424 2.305 0.523 0.710 0.933 0.733 C 1.852 16 residues pruned to eliminate duplicates Z: 25 25.199 1.954 0.607 0.803 0.833 0.583 CB 1.508 25 residues pruned to eliminate duplicates Z: 26 16.791 2.129 0.415 0.355 0.760 0.560 CB 1.715 26 residues pruned to eliminate duplicates Z: 24 34.525 2.123 0.544 0.835 0.957 0.609 CA 1.721 24 residues pruned to eliminate duplicates Z: 18 38.441 2.203 0.915 0.857 0.882 0.765 CA 1.846 18 residues pruned to eliminate duplicates Z: 10 15.026 1.974 0.304 0.913 1.000 1.000 CB 1.377 10 residues pruned to eliminate duplicates Z: 40 34.143 2.187 0.440 0.713 0.872 0.667 CB 1.642 40 residues pruned to eliminate duplicates Z: 6 4.200 1.464 0.326 0.723 0.800 0.800 CA 0.989 6 residues pruned to eliminate duplicates Z: 96 61.293 2.260 0.556 0.638 0.947 0.611 CB 1.658 96 residues pruned to eliminate duplicates Z: 23 19.114 2.082 0.512 0.439 0.955 0.682 CB 1.445 23 residues pruned to eliminate duplicates Z: 107 64.773 2.235 0.610 0.665 0.943 0.623 CB 1.591 107 residues pruned to eliminate duplicates Z: 98 56.814 2.209 0.592 0.605 0.959 0.670 CB 1.549 74 residues pruned to eliminate duplicates Z: 12 9.223 2.285 0.061 0.274 0.909 0.636 CA 1.630 12 residues pruned to eliminate duplicates Z: 48 43.753 2.239 0.510 0.730 0.957 0.745 CB 1.603 48 residues pruned to eliminate duplicates Z: 11 16.086 2.179 0.313 0.797 0.900 0.900 C 1.522 11 residues pruned to eliminate duplicates Z: 24 27.867 2.107 0.350 0.821 0.913 0.565 CB 1.695 24 residues pruned to eliminate duplicates Z: 11 32.672 2.303 0.988 0.846 0.900 0.900 CA 1.862 11 residues pruned to eliminate duplicates Z: 47 35.849 2.146 0.509 0.627 0.913 0.652 CB 1.587 47 residues pruned to eliminate duplicates Z: 10 10.577 1.814 0.136 0.834 1.000 0.889 CB 1.283 10 residues pruned to eliminate duplicates Z: 12 30.229 2.359 0.746 0.870 0.909 0.818 C 1.778 12 residues pruned to eliminate duplicates Z: 8 4.493 1.728 0.234 0.761 0.857 0.571 CB 0.737 8 residues pruned to eliminate duplicates Z: 19 23.545 2.100 0.636 0.570 1.000 0.722 CB 1.509 19 residues pruned to eliminate duplicates Z: 149 65.173 2.187 0.560 0.575 0.932 0.615 CB 1.567 149 residues pruned to eliminate duplicates Z: 6 8.770 1.698 0.615 0.830 0.800 0.600 N 1.344 6 residues pruned to eliminate duplicates Z: 150 66.781 2.183 0.565 0.623 0.913 0.644 CB 1.563 143 residues pruned to eliminate duplicates Z: 9 13.026 1.872 0.472 0.861 1.000 1.000 CB 1.228 9 residues pruned to eliminate duplicates Z: 22 27.215 2.095 0.610 0.745 0.905 0.667 CB 1.563 22 residues pruned to eliminate duplicates Z: 6 4.022 1.624 0.104 0.659 0.800 0.600 C 1.082 6 residues pruned to eliminate duplicates Z: 8 24.164 2.176 0.780 0.856 1.000 0.714 CA 1.740 10 residues pruned to eliminate duplicates Z: 7 7.224 1.777 0.081 0.811 0.833 0.833 CA 1.405 7 residues pruned to eliminate duplicates Z: 20 19.562 2.156 0.386 0.417 0.947 0.632 CA 1.728 20 residues pruned to eliminate duplicates Z: 13 29.617 2.234 0.758 0.860 0.917 0.583 C 1.747 13 residues pruned to eliminate duplicates Z: 46 46.027 2.209 0.624 0.697 0.956 0.667 CB 1.672 46 residues pruned to eliminate duplicates Z: 19 25.309 1.990 0.622 0.879 0.833 0.667 CA 1.608 19 residues pruned to eliminate duplicates Z: 18 29.604 2.184 0.492 0.877 0.941 0.824 CB 1.700 18 residues pruned to eliminate duplicates Z: 16 21.954 2.059 0.685 0.631 0.867 0.667 CA 1.667 16 residues pruned to eliminate duplicates Z: 12 22.936 2.318 0.383 0.885 1.000 0.818 C 1.557 12 residues pruned to eliminate duplicates Z: 18 36.511 2.211 0.593 0.881 1.000 0.824 CA 1.822 18 residues pruned to eliminate duplicates Z: 109 58.089 2.212 0.606 0.637 0.917 0.611 CB 1.510 109 residues pruned to eliminate duplicates Z: 14 16.239 2.076 0.405 0.615 1.000 0.769 CB 1.385 14 residues pruned to eliminate duplicates Z: 53 41.464 2.258 0.599 0.505 0.962 0.673 CB 1.647 53 residues pruned to eliminate duplicates Z: 9 16.059 2.054 0.592 0.908 1.000 0.875 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 18.646 2.034 0.554 0.843 1.000 0.889 CA 1.465 10 residues pruned to eliminate duplicates Z: 25 21.591 2.010 0.574 0.462 1.000 0.667 CB 1.448 25 residues pruned to eliminate duplicates Z: 9 15.340 2.028 0.641 0.895 1.000 0.750 CB 1.168 9 residues pruned to eliminate duplicates Z: 21 30.621 2.159 0.610 0.789 0.900 0.700 CA 1.698 21 residues pruned to eliminate duplicates Z: 55 37.088 2.141 0.412 0.674 0.963 0.593 CB 1.477 55 residues pruned to eliminate duplicates Z: 28 36.618 2.408 0.750 0.594 0.889 0.778 CB 1.719 28 residues pruned to eliminate duplicates Z: 12 13.440 2.061 0.072 0.802 1.000 0.909 CB 1.409 12 residues pruned to eliminate duplicates Z: 29 38.468 2.425 0.627 0.514 0.964 0.679 CB 1.884 29 residues pruned to eliminate duplicates 6 1.097 1.440 0.312 0.427 0.800 0.600 CB 0.350 ? Z: 7 2.980 1.615 -0.003 0.329 0.833 0.500 CB 1.093 Z: 70 50.487 2.261 0.636 0.556 0.942 0.652 CB 1.652 77 residues pruned to eliminate duplicates Z: 22 22.027 2.109 0.575 0.451 1.000 0.810 CB 1.521 22 residues pruned to eliminate duplicates Z: 12 15.411 2.033 0.469 0.615 0.909 0.727 C 1.536 12 residues pruned to eliminate duplicates Z: 16 8.162 1.964 0.142 0.323 0.733 0.400 CB 1.556 16 residues pruned to eliminate duplicates Z: 24 27.108 2.066 0.352 0.840 0.913 0.565 CB 1.654 24 residues pruned to eliminate duplicates Z: 9 11.543 1.778 0.448 0.813 0.875 0.500 CA 1.381 9 residues pruned to eliminate duplicates Z: 7 4.439 1.525 0.033 0.477 1.000 0.667 O 1.178 Z: 106 60.895 2.237 0.523 0.675 0.962 0.648 CB 1.543 106 residues pruned to eliminate duplicates Z: 11 24.167 1.968 0.874 0.909 1.000 1.000 CA 1.470 11 residues pruned to eliminate duplicates Z: 10 13.424 1.837 0.467 0.844 1.000 1.000 CB 1.235 10 residues pruned to eliminate duplicates Z: 8 5.879 1.827 0.220 0.260 0.857 0.429 C 1.530 8 residues pruned to eliminate duplicates Z: 9 9.879 2.101 0.787 0.305 0.750 0.375 CA 1.541 9 residues pruned to eliminate duplicates Z: 6 6.158 1.667 0.549 0.399 1.000 0.400 CA 1.186 6 residues pruned to eliminate duplicates Z: 71 49.488 2.207 0.506 0.662 0.943 0.700 CB 1.623 71 residues pruned to eliminate duplicates Z: 12 23.721 2.262 0.308 0.908 1.000 0.909 C 1.718 12 residues pruned to eliminate duplicates Z: 25 21.225 2.064 0.529 0.480 1.000 0.667 CB 1.401 25 residues pruned to eliminate duplicates Z: 32 33.248 2.326 0.647 0.482 0.935 0.645 CB 1.696 32 residues pruned to eliminate duplicates Z: 12 19.510 2.381 0.463 0.584 1.000 0.545 CB 1.557 12 residues pruned to eliminate duplicates Z: 17 41.504 2.277 0.780 0.882 1.000 0.812 C 1.852 17 residues pruned to eliminate duplicates Z: 16 23.830 2.253 0.681 0.492 1.000 0.667 CB 1.637 16 residues pruned to eliminate duplicates Z: 40 44.178 2.242 0.606 0.697 0.974 0.692 CB 1.685 40 residues pruned to eliminate duplicates Z: 17 46.008 2.311 0.857 0.910 1.000 0.812 C 1.900 17 residues pruned to eliminate duplicates Z: 7 14.821 2.165 0.302 0.842 1.000 0.333 CB 1.599 7 residues pruned to eliminate duplicates Z: 10 13.704 1.863 0.410 0.822 1.000 0.889 CB 1.316 Z: 104 61.015 2.200 0.555 0.666 0.961 0.738 CB 1.568 104 residues pruned to eliminate duplicates Z: 7 4.953 1.717 0.031 0.444 0.833 0.500 O 1.452 Z: 10 12.296 1.866 0.331 0.820 1.000 0.889 CB 1.250 10 residues pruned to eliminate duplicates Z: 7 3.209 1.393 0.787 0.401 1.000 0.833 CB 0.584 Z: 24 16.117 2.014 0.397 0.416 0.870 0.609 CB 1.499 31 residues pruned to eliminate duplicates Z: 76 54.416 2.205 0.628 0.679 0.933 0.627 CB 1.592 76 residues pruned to eliminate duplicates Z: 8 10.446 1.897 0.537 0.683 0.857 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 21 28.739 2.403 0.450 0.638 0.900 0.800 CB 1.801 21 residues pruned to eliminate duplicates Z: 8 19.410 1.839 0.854 0.897 1.000 0.714 C 1.540 17 residues pruned to eliminate duplicates Z: 48 36.862 2.144 0.541 0.740 0.936 0.617 CB 1.402 48 residues pruned to eliminate duplicates Z: 8 2.932 1.265 0.024 0.515 0.857 0.571 CA 0.984 Z: 17 17.828 2.220 0.506 0.407 1.000 0.562 CB 1.469 17 residues pruned to eliminate duplicates Z: 6 9.919 2.114 0.068 0.730 1.000 0.800 CB 1.598 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 9.453 2.100 0.166 0.521 0.778 0.444 CA 1.620 10 residues pruned to eliminate duplicates Z: 30 25.960 2.138 0.429 0.551 0.931 0.655 CB 1.613 30 residues pruned to eliminate duplicates Z: 8 6.074 1.832 0.613 0.397 0.714 0.571 C 1.212 8 residues pruned to eliminate duplicates Z: 54 38.966 2.136 0.656 0.533 0.943 0.585 CB 1.552 54 residues pruned to eliminate duplicates Z: 30 28.318 2.162 0.550 0.546 0.897 0.483 CB 1.673 30 residues pruned to eliminate duplicates Z: 10 13.829 2.280 0.457 0.459 0.889 0.333 CB 1.627 10 residues pruned to eliminate duplicates Z: 113 60.854 2.221 0.536 0.638 0.946 0.643 CB 1.564 113 residues pruned to eliminate duplicates Z: 50 45.908 2.219 0.635 0.691 0.959 0.612 CB 1.583 50 residues pruned to eliminate duplicates Z: 101 61.739 2.222 0.580 0.664 0.940 0.630 CB 1.608 101 residues pruned to eliminate duplicates Z: 133 64.003 2.207 0.521 0.630 0.939 0.636 CB 1.563 133 residues pruned to eliminate duplicates Z: 106 66.417 2.240 0.588 0.689 0.952 0.638 CB 1.609 106 residues pruned to eliminate duplicates Z: 23 39.390 2.311 0.829 0.700 0.864 0.545 CB 1.917 23 residues pruned to eliminate duplicates Z: 114 61.875 2.216 0.584 0.646 0.920 0.611 CB 1.572 114 residues pruned to eliminate duplicates Z: 54 42.736 2.223 0.567 0.636 0.925 0.642 CB 1.605 54 residues pruned to eliminate duplicates Z: 81 52.198 2.152 0.604 0.679 0.938 0.625 CB 1.530 81 residues pruned to eliminate duplicates Z: 78 53.398 2.167 0.640 0.688 0.922 0.545 CB 1.563 78 residues pruned to eliminate duplicates Z: 84 54.311 2.194 0.569 0.684 0.928 0.614 CB 1.576 84 residues pruned to eliminate duplicates Z: 109 63.709 2.210 0.627 0.660 0.917 0.611 CB 1.604 109 residues pruned to eliminate duplicates Z: 106 61.704 2.216 0.595 0.678 0.943 0.638 CB 1.533 106 residues pruned to eliminate duplicates Z: 64 45.418 2.176 0.585 0.602 0.952 0.619 CB 1.581 64 residues pruned to eliminate duplicates Z: 87 52.001 2.195 0.570 0.663 0.895 0.628 CB 1.563 87 residues pruned to eliminate duplicates Z: 75 57.213 2.226 0.626 0.713 0.959 0.554 CB 1.579 75 residues pruned to eliminate duplicates Z: 49 45.853 2.252 0.671 0.657 0.958 0.542 CB 1.586 49 residues pruned to eliminate duplicates Z: 38 42.161 2.287 0.608 0.677 0.973 0.676 CB 1.646 38 residues pruned to eliminate duplicates Z: 26 37.998 2.258 0.839 0.702 0.920 0.720 CB 1.655 26 residues pruned to eliminate duplicates Z: 35 47.018 2.295 0.689 0.699 0.971 0.647 CB 1.788 35 residues pruned to eliminate duplicates Z: 110 58.638 2.217 0.528 0.652 0.917 0.706 CB 1.569 110 residues pruned to eliminate duplicates Z: 155 70.764 2.220 0.559 0.601 0.929 0.630 CB 1.611 155 residues pruned to eliminate duplicates Z: 53 43.340 2.243 0.517 0.670 0.942 0.635 CB 1.601 53 residues pruned to eliminate duplicates Z: 105 62.390 2.216 0.612 0.675 0.933 0.635 CB 1.563 105 residues pruned to eliminate duplicates Z: 45 48.971 2.260 0.712 0.703 0.955 0.614 CB 1.663 45 residues pruned to eliminate duplicates Z: 84 59.303 2.219 0.662 0.671 0.964 0.590 CB 1.564 84 residues pruned to eliminate duplicates Z: 65 37.792 2.099 0.521 0.603 0.922 0.531 CB 1.454 65 residues pruned to eliminate duplicates Z: 105 62.562 2.235 0.606 0.664 0.933 0.644 CB 1.574 105 residues pruned to eliminate duplicates Z: 53 46.377 2.204 0.638 0.662 0.962 0.654 CB 1.594 53 residues pruned to eliminate duplicates Z: 72 54.160 2.213 0.619 0.688 0.972 0.648 CB 1.554 72 residues pruned to eliminate duplicates Z: 46 44.949 2.236 0.599 0.710 0.978 0.689 CB 1.583 46 residues pruned to eliminate duplicates Z: 107 65.115 2.229 0.603 0.677 0.953 0.679 CB 1.578 107 residues pruned to eliminate duplicates Z: 76 53.297 2.211 0.521 0.697 0.973 0.667 CB 1.570 76 residues pruned to eliminate duplicates Z: 127 65.767 2.219 0.559 0.637 0.952 0.667 CB 1.565 127 residues pruned to eliminate duplicates Z: 53 40.711 2.199 0.571 0.651 0.942 0.558 CB 1.507 53 residues pruned to eliminate duplicates Z: 109 62.528 2.221 0.588 0.659 0.954 0.639 CB 1.543 109 residues pruned to eliminate duplicates Z: 47 44.858 2.232 0.642 0.711 0.957 0.739 CB 1.558 47 residues pruned to eliminate duplicates Z: 105 60.553 2.254 0.525 0.676 0.933 0.731 CB 1.575 105 residues pruned to eliminate duplicates Z: 12 11.043 2.018 0.561 0.720 0.818 0.727 CB 1.059 12 residues pruned to eliminate duplicates Z: 44 29.338 2.114 0.527 0.608 0.884 0.698 CB 1.416 44 residues pruned to eliminate duplicates Z: 46 47.029 2.245 0.695 0.684 0.978 0.711 CB 1.591 46 residues pruned to eliminate duplicates Z: 55 41.722 2.140 0.615 0.663 0.963 0.611 CB 1.467 55 residues pruned to eliminate duplicates Z: 110 61.541 2.234 0.578 0.628 0.936 0.661 CB 1.584 110 residues pruned to eliminate duplicates Z: 23 17.848 2.101 0.338 0.552 0.909 0.682 CB 1.415 23 residues pruned to eliminate duplicates Z: 73 48.849 2.238 0.548 0.639 0.931 0.583 CB 1.568 73 residues pruned to eliminate duplicates Z: 103 57.397 2.201 0.587 0.650 0.912 0.667 CB 1.551 103 residues pruned to eliminate duplicates Z: 28 32.189 2.248 0.468 0.778 0.889 0.630 CB 1.652 28 residues pruned to eliminate duplicates Z: 87 53.501 2.231 0.517 0.674 0.919 0.640 CB 1.582 87 residues pruned to eliminate duplicates Z: 27 27.206 2.189 0.412 0.731 0.885 0.577 CB 1.585 27 residues pruned to eliminate duplicates Z: 73 56.909 2.217 0.683 0.705 0.958 0.653 CB 1.557 73 residues pruned to eliminate duplicates Z: 100 63.069 2.240 0.585 0.654 0.970 0.626 CB 1.595 100 residues pruned to eliminate duplicates Z: 103 62.752 2.231 0.616 0.644 0.951 0.667 CB 1.584 103 residues pruned to eliminate duplicates Z: 59 43.712 2.222 0.427 0.663 0.983 0.672 CB 1.584 59 residues pruned to eliminate duplicates Z: 81 48.633 2.210 0.495 0.589 0.950 0.600 CB 1.590 81 residues pruned to eliminate duplicates Z: 58 48.107 2.249 0.524 0.667 0.965 0.614 CB 1.650 58 residues pruned to eliminate duplicates Z: 58 46.440 2.244 0.515 0.664 0.947 0.632 CB 1.640 58 residues pruned to eliminate duplicates Z: 86 57.980 2.247 0.561 0.668 0.929 0.706 CB 1.653 86 residues pruned to eliminate duplicates Z: 59 51.219 2.219 0.745 0.672 0.931 0.655 CB 1.592 59 residues pruned to eliminate duplicates Z: 151 68.004 2.208 0.511 0.600 0.947 0.647 CB 1.599 142 residues pruned to eliminate duplicates Z: 19 28.268 2.003 0.744 0.865 0.889 0.611 CA 1.572 19 residues pruned to eliminate duplicates Z: 29 35.614 2.161 0.663 0.747 0.964 0.714 CB 1.557 29 residues pruned to eliminate duplicates Z: 30 24.448 2.128 0.453 0.644 0.897 0.552 CB 1.431 30 residues pruned to eliminate duplicates Z: 60 46.022 2.184 0.555 0.695 0.949 0.712 CB 1.555 60 residues pruned to eliminate duplicates Z: 28 36.161 2.252 0.579 0.771 0.926 0.741 CB 1.663 28 residues pruned to eliminate duplicates Z: 29 29.612 2.120 0.594 0.666 0.893 0.607 CB 1.590 29 residues pruned to eliminate duplicates Z: 58 44.507 2.220 0.574 0.639 0.947 0.649 CB 1.564 58 residues pruned to eliminate duplicates Z: 133 68.488 2.232 0.575 0.645 0.932 0.598 CB 1.589 133 residues pruned to eliminate duplicates Z: 105 58.204 2.224 0.519 0.634 0.933 0.606 CB 1.596 105 residues pruned to eliminate duplicates Z: 104 60.248 2.248 0.507 0.652 0.951 0.641 CB 1.598 104 residues pruned to eliminate duplicates Z: 59 46.058 2.186 0.559 0.682 0.948 0.724 CB 1.583 59 residues pruned to eliminate duplicates Z: 101 61.063 2.244 0.555 0.665 0.940 0.660 CB 1.598 101 residues pruned to eliminate duplicates Z: 113 61.532 2.222 0.552 0.630 0.938 0.661 CB 1.591 113 residues pruned to eliminate duplicates Z: 60 46.296 2.210 0.561 0.663 0.932 0.542 CB 1.612 60 residues pruned to eliminate duplicates Z: 60 40.668 2.174 0.537 0.637 0.898 0.695 CB 1.550 60 residues pruned to eliminate duplicates Z: 59 43.925 2.188 0.576 0.649 0.914 0.672 CB 1.593 28 residues pruned to eliminate duplicates Z: 9 22.512 2.186 0.611 0.841 1.000 0.875 C 1.685 9 residues pruned to eliminate duplicates Z: 81 46.675 2.180 0.479 0.622 0.963 0.625 CB 1.500 81 residues pruned to eliminate duplicates Z: 29 19.354 2.124 0.496 0.406 0.821 0.464 CB 1.547 29 residues pruned to eliminate duplicates Z: 59 50.163 2.202 0.650 0.673 0.966 0.690 CB 1.600 59 residues pruned to eliminate duplicates Z: 10 18.522 2.194 0.420 0.770 1.000 0.667 CB 1.561 10 residues pruned to eliminate duplicates Z: 60 45.073 2.205 0.507 0.646 0.966 0.627 CB 1.595 60 residues pruned to eliminate duplicates Z: 101 52.750 2.180 0.507 0.606 0.910 0.570 CB 1.595 101 residues pruned to eliminate duplicates Z: 101 59.482 2.231 0.597 0.648 0.910 0.670 CB 1.597 57 residues pruned to eliminate duplicates Z: 6 8.914 1.991 0.291 0.436 1.000 0.600 C 1.658 6 residues pruned to eliminate duplicates Z: 58 51.233 2.241 0.633 0.681 0.965 0.632 CB 1.628 58 residues pruned to eliminate duplicates Z: 31 30.028 2.214 0.529 0.619 0.900 0.700 CB 1.609 31 residues pruned to eliminate duplicates Z: 59 45.559 2.214 0.540 0.690 0.931 0.672 CB 1.583 59 residues pruned to eliminate duplicates Z: 58 47.618 2.249 0.516 0.679 0.965 0.667 CB 1.625 58 residues pruned to eliminate duplicates Z: 131 69.831 2.232 0.531 0.650 0.962 0.608 CB 1.621 101 residues pruned to eliminate duplicates Z: 6 7.024 1.957 0.773 0.296 0.800 0.600 CA 1.422 6 residues pruned to eliminate duplicates Z: 58 49.078 2.237 0.590 0.683 0.947 0.667 CB 1.630 58 residues pruned to eliminate duplicates Z: 98 61.206 2.253 0.587 0.625 0.938 0.629 CB 1.647 98 residues pruned to eliminate duplicates Z: 30 31.034 2.217 0.568 0.609 0.966 0.724 CB 1.548 30 residues pruned to eliminate duplicates Z: 57 47.633 2.252 0.541 0.683 0.946 0.625 CB 1.639 57 residues pruned to eliminate duplicates Z: 32 29.349 2.193 0.476 0.568 0.968 0.742 CB 1.575 32 residues pruned to eliminate duplicates Z: 58 43.838 2.242 0.485 0.661 0.912 0.667 CB 1.646 58 residues pruned to eliminate duplicates Z: 83 49.730 2.176 0.523 0.620 0.951 0.683 CB 1.555 83 residues pruned to eliminate duplicates Z: 39 22.489 2.050 0.399 0.458 0.921 0.632 CB 1.441 39 residues pruned to eliminate duplicates Z: 54 32.684 2.151 0.418 0.533 0.962 0.736 CB 1.480 54 residues pruned to eliminate duplicates Z: 53 37.058 2.187 0.471 0.555 0.962 0.673 CB 1.575 53 residues pruned to eliminate duplicates Z: 26 18.749 2.025 0.253 0.595 1.000 0.600 CB 1.349 26 residues pruned to eliminate duplicates Z: 99 52.346 2.203 0.531 0.577 0.939 0.622 CB 1.550 99 residues pruned to eliminate duplicates Z: 23 19.692 2.115 0.527 0.439 0.909 0.636 CB 1.522 23 residues pruned to eliminate duplicates Z: 44 25.710 2.112 0.562 0.421 0.884 0.535 CB 1.460 44 residues pruned to eliminate duplicates Z: 24 17.556 2.022 0.492 0.412 0.957 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 23 18.719 2.042 0.504 0.394 0.955 0.591 CB 1.523 23 residues pruned to eliminate duplicates Z: 26 19.237 2.059 0.499 0.428 0.960 0.600 CB 1.400 26 residues pruned to eliminate duplicates Z: 26 18.853 2.042 0.459 0.425 0.960 0.800 CB 1.425 26 residues pruned to eliminate duplicates Z: 41 27.436 2.129 0.698 0.421 0.875 0.675 CB 1.489 41 residues pruned to eliminate duplicates Z: 56 32.393 2.147 0.404 0.528 0.945 0.636 CB 1.491 56 residues pruned to eliminate duplicates Z: 67 35.923 2.113 0.550 0.449 0.879 0.561 CB 1.620 67 residues pruned to eliminate duplicates Z: 24 21.453 2.084 0.495 0.457 0.957 0.565 CB 1.568 24 residues pruned to eliminate duplicates Z: 81 50.366 2.198 0.514 0.619 0.950 0.700 CB 1.592 81 residues pruned to eliminate duplicates Z: 26 20.937 2.000 0.646 0.491 1.000 0.640 CB 1.283 26 residues pruned to eliminate duplicates Z: 26 18.420 2.015 0.557 0.447 0.920 0.520 CB 1.348 26 residues pruned to eliminate duplicates Z: 27 18.585 2.012 0.509 0.448 0.923 0.692 CB 1.372 27 residues pruned to eliminate duplicates Z: 44 27.446 2.115 0.597 0.446 0.884 0.628 CB 1.483 44 residues pruned to eliminate duplicates Z: 80 50.023 2.206 0.509 0.621 0.949 0.671 CB 1.589 80 residues pruned to eliminate duplicates Z: 83 48.516 2.146 0.499 0.613 0.951 0.695 CB 1.573 83 residues pruned to eliminate duplicates Z: 25 22.962 2.096 0.648 0.464 1.000 0.542 CB 1.408 25 residues pruned to eliminate duplicates Z: 130 59.098 2.201 0.517 0.597 0.915 0.636 CB 1.553 130 residues pruned to eliminate duplicates Z: 25 19.250 2.020 0.588 0.447 0.917 0.583 CB 1.410 25 residues pruned to eliminate duplicates Z: 24 21.661 2.124 0.645 0.484 0.957 0.609 CB 1.374 24 residues pruned to eliminate duplicates Z: 66 51.037 2.354 0.626 0.534 0.923 0.738 CB 1.733 66 residues pruned to eliminate duplicates Z: 54 43.190 2.366 0.548 0.519 0.887 0.623 CB 1.793 54 residues pruned to eliminate duplicates Z: 95 54.000 2.308 0.502 0.544 0.872 0.660 CB 1.764 95 residues pruned to eliminate duplicates Z: 173 81.481 2.272 0.615 0.612 0.936 0.651 CB 1.627 173 residues pruned to eliminate duplicates Z: 68 52.460 2.357 0.583 0.551 0.940 0.731 CB 1.739 68 residues pruned to eliminate duplicates Z: 75 48.766 2.301 0.542 0.525 0.932 0.649 CB 1.672 75 residues pruned to eliminate duplicates Z: 91 57.095 2.306 0.610 0.519 0.911 0.667 CB 1.747 91 residues pruned to eliminate duplicates Z: 122 69.031 2.286 0.576 0.611 0.950 0.661 CB 1.649 122 residues pruned to eliminate duplicates Z: 48 47.710 2.434 0.617 0.567 0.894 0.702 CB 1.854 48 residues pruned to eliminate duplicates Z: 48 45.091 2.370 0.652 0.546 0.915 0.702 CB 1.756 48 residues pruned to eliminate duplicates Z: 44 46.311 2.452 0.562 0.601 0.907 0.767 CB 1.847 44 residues pruned to eliminate duplicates Z: 97 50.483 2.227 0.517 0.530 0.885 0.688 CB 1.673 97 residues pruned to eliminate duplicates Z: 71 54.333 2.378 0.483 0.545 0.929 0.671 CB 1.897 71 residues pruned to eliminate duplicates Z: 129 64.794 2.282 0.503 0.604 0.906 0.625 CB 1.669 129 residues pruned to eliminate duplicates Z: 71 48.438 2.344 0.525 0.532 0.914 0.671 CB 1.716 71 residues pruned to eliminate duplicates Z: 48 47.152 2.417 0.579 0.575 0.936 0.638 CB 1.791 48 residues pruned to eliminate duplicates Z: 70 52.449 2.345 0.590 0.529 0.957 0.652 CB 1.721 70 residues pruned to eliminate duplicates Z: 44 53.656 2.459 0.663 0.596 0.977 0.791 CB 1.870 44 residues pruned to eliminate duplicates Z: 184 75.952 2.251 0.498 0.599 0.934 0.639 CB 1.620 184 residues pruned to eliminate duplicates Z: 35 33.280 2.392 0.491 0.501 0.941 0.676 CB 1.698 35 residues pruned to eliminate duplicates Z: 47 52.861 2.458 0.627 0.584 0.978 0.696 CB 1.838 47 residues pruned to eliminate duplicates Z: 32 46.465 2.481 0.744 0.573 0.968 0.710 CB 1.857 32 residues pruned to eliminate duplicates Z: 45 48.940 2.445 0.575 0.578 0.955 0.705 CB 1.862 45 residues pruned to eliminate duplicates Z: 65 43.735 2.290 0.520 0.510 0.922 0.656 CB 1.686 65 residues pruned to eliminate duplicates Z: 44 53.792 2.422 0.726 0.600 0.977 0.767 CB 1.826 44 residues pruned to eliminate duplicates Z: 152 76.816 2.280 0.589 0.579 0.921 0.649 CB 1.738 152 residues pruned to eliminate duplicates Z: 49 50.461 2.388 0.772 0.567 0.896 0.646 CB 1.800 49 residues pruned to eliminate duplicates Z: 93 58.964 2.292 0.554 0.539 0.924 0.663 CB 1.798 93 residues pruned to eliminate duplicates Z: 46 47.334 2.435 0.661 0.553 0.889 0.644 CB 1.863 46 residues pruned to eliminate duplicates Z: 74 53.496 2.312 0.576 0.533 0.904 0.644 CB 1.838 74 residues pruned to eliminate duplicates Z: 34 37.911 2.406 0.681 0.539 0.879 0.667 CB 1.788 34 residues pruned to eliminate duplicates Z: 120 55.582 2.216 0.535 0.506 0.908 0.613 CB 1.640 120 residues pruned to eliminate duplicates Z: 47 47.778 2.440 0.624 0.574 0.891 0.674 CB 1.856 47 residues pruned to eliminate duplicates Z: 38 34.750 2.348 0.621 0.516 0.892 0.595 CB 1.656 38 residues pruned to eliminate duplicates Z: 71 59.136 2.358 0.626 0.569 0.900 0.643 CB 1.915 71 residues pruned to eliminate duplicates Z: 71 55.642 2.359 0.615 0.553 0.871 0.643 CB 1.902 71 residues pruned to eliminate duplicates Z: 47 52.669 2.434 0.721 0.611 0.957 0.739 CB 1.744 47 residues pruned to eliminate duplicates Z: 33 40.201 2.422 0.722 0.544 0.906 0.656 CB 1.801 33 residues pruned to eliminate duplicates Z: 151 76.622 2.293 0.566 0.585 0.927 0.640 CB 1.733 151 residues pruned to eliminate duplicates Z: 34 43.665 2.411 0.818 0.545 0.909 0.667 CB 1.825 34 residues pruned to eliminate duplicates Z: 71 53.234 2.351 0.651 0.517 0.929 0.643 CB 1.736 71 residues pruned to eliminate duplicates Z: 36 25.559 2.209 0.515 0.457 0.743 0.486 C 1.817 36 residues pruned to eliminate duplicates Z: 80 53.065 2.285 0.602 0.547 0.949 0.671 CB 1.641 80 residues pruned to eliminate duplicates Z: 63 46.921 2.283 0.573 0.466 0.935 0.629 CB 1.836 63 residues pruned to eliminate duplicates Z: 9 7.813 1.903 0.413 0.401 0.875 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 70 57.813 2.333 0.611 0.560 0.942 0.667 CB 1.855 70 residues pruned to eliminate duplicates Z: 31 23.626 2.123 0.433 0.495 0.800 0.567 C 1.781 31 residues pruned to eliminate duplicates Z: 30 28.877 2.229 0.503 0.483 0.897 0.552 CA 1.816 30 residues pruned to eliminate duplicates Z: 31 25.122 2.128 0.440 0.512 0.833 0.467 CA 1.776 30 residues pruned to eliminate duplicates Z: 8 10.090 2.139 0.124 0.587 0.857 0.857 CA 1.703 8 residues pruned to eliminate duplicates Z: 61 46.802 2.326 0.546 0.520 0.883 0.600 CB 1.865 61 residues pruned to eliminate duplicates Z: 25 19.891 2.164 0.216 0.501 0.875 0.625 C 1.762 25 residues pruned to eliminate duplicates Z: 25 23.663 2.121 0.189 0.571 1.000 0.500 CA 1.788 25 residues pruned to eliminate duplicates Z: 27 20.048 2.118 0.233 0.489 0.885 0.615 C 1.721 27 residues pruned to eliminate duplicates Z: 31 29.611 2.252 0.406 0.513 0.900 0.600 CA 1.873 31 residues pruned to eliminate duplicates Z: 32 23.587 2.187 0.380 0.499 0.839 0.613 C 1.676 32 residues pruned to eliminate duplicates Z: 30 25.111 2.200 0.310 0.500 0.897 0.586 CA 1.805 30 residues pruned to eliminate duplicates Z: 36 23.162 2.066 0.348 0.453 0.857 0.600 CB 1.720 36 residues pruned to eliminate duplicates Z: 33 23.906 2.111 0.388 0.495 0.844 0.594 CB 1.719 33 residues pruned to eliminate duplicates Z: 30 22.542 2.190 0.384 0.460 0.828 0.552 CA 1.737 30 residues pruned to eliminate duplicates Z: 36 22.282 2.042 0.312 0.460 0.886 0.514 CB 1.653 36 residues pruned to eliminate duplicates Z: 25 22.377 2.118 0.377 0.554 0.833 0.750 CA 1.783 25 residues pruned to eliminate duplicates Z: 57 40.434 2.206 0.558 0.522 0.875 0.625 CB 1.758 57 residues pruned to eliminate duplicates Z: 25 24.083 2.070 0.337 0.576 0.958 0.542 CB 1.722 25 residues pruned to eliminate duplicates Z: 34 31.126 2.202 0.450 0.531 0.909 0.576 CA 1.812 34 residues pruned to eliminate duplicates Z: 9 23.533 1.982 1.027 0.912 0.875 0.750 C 1.676 9 residues pruned to eliminate duplicates Z: 10 16.489 1.942 0.583 0.857 0.889 0.444 C 1.482 10 residues pruned to eliminate duplicates Z: 31 29.460 2.198 0.513 0.524 0.867 0.700 CA 1.823 31 residues pruned to eliminate duplicates Z: 71 60.118 2.354 0.664 0.566 0.943 0.657 CB 1.826 71 residues pruned to eliminate duplicates Z: 199 86.169 2.248 0.563 0.601 0.944 0.707 CB 1.677 199 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 150 B: 52 CC for partial structure against native data = 30.79 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.364, Connect. = 0.768 for dens.mod. cycle 1 = 0.299, Contrast = 0.404, Connect. = 0.774 for dens.mod. cycle 2 = 0.299, Contrast = 0.501, Connect. = 0.815 for dens.mod. cycle 3 = 0.299, Contrast = 0.506, Connect. = 0.815 for dens.mod. cycle 4 = 0.299, Contrast = 0.516, Connect. = 0.816 for dens.mod. cycle 5 = 0.299, Contrast = 0.522, Connect. = 0.816 for dens.mod. cycle 6 = 0.299, Contrast = 0.529, Connect. = 0.817 for dens.mod. cycle 7 = 0.299, Contrast = 0.534, Connect. = 0.817 for dens.mod. cycle 8 = 0.299, Contrast = 0.539, Connect. = 0.818 for dens.mod. cycle 9 = 0.299, Contrast = 0.542, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1742 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 59 44.528 2.353 0.453 0.537 0.897 0.655 CB 1.840 B: 12 27.269 2.438 0.496 0.889 0.909 0.909 CB 1.786 12 residues pruned to eliminate duplicates C: 12 29.520 2.421 0.566 0.913 0.909 0.909 CB 1.828 12 residues pruned to eliminate duplicates D: 18 39.719 2.262 0.725 0.903 0.941 0.765 CA 1.869 E: 12 32.162 2.409 0.540 0.934 1.000 0.909 CB 1.823 12 residues pruned to eliminate duplicates F: 12 30.173 2.415 0.490 0.930 1.000 0.909 CA 1.768 12 residues pruned to eliminate duplicates G: 12 25.987 2.356 0.458 0.873 1.000 0.818 CB 1.660 12 residues pruned to eliminate duplicates H: 17 37.014 2.368 0.550 0.870 0.938 0.750 CA 1.963 17 residues pruned to eliminate duplicates I: 13 22.850 2.227 0.329 0.859 1.000 0.833 CB 1.640 J: 13 25.930 2.306 0.476 0.854 0.917 0.833 CA 1.772 13 residues pruned to eliminate duplicates K: 17 43.693 2.374 0.696 0.902 1.000 0.812 CA 1.935 18 residues pruned to eliminate duplicates L: 12 18.110 2.031 0.297 0.850 1.000 0.818 CB 1.536 M: 12 11.173 1.979 -0.024 0.881 1.000 0.909 CB 1.263 11 residues pruned to eliminate duplicates N: 18 35.915 2.259 0.634 0.876 0.941 0.706 CA 1.822 17 residues pruned to eliminate duplicates O: 18 32.877 2.248 0.481 0.901 0.941 0.706 CA 1.817 18 residues pruned to eliminate duplicates P: 18 36.914 2.234 0.662 0.844 1.000 0.588 CA 1.794 18 residues pruned to eliminate duplicates Q: 18 35.755 2.284 0.552 0.888 0.941 0.824 CA 1.872 18 residues pruned to eliminate duplicates R: 46 50.391 2.408 0.703 0.614 0.911 0.644 CB 1.804 48 residues pruned to eliminate duplicates S: 13 20.664 2.206 0.580 0.791 0.833 0.667 CB 1.590 13 residues pruned to eliminate duplicates T: 19 34.707 2.181 0.619 0.880 0.944 0.778 CA 1.777 19 residues pruned to eliminate duplicates U: 19 36.018 2.206 0.624 0.875 1.000 0.889 CA 1.724 19 residues pruned to eliminate duplicates V: 29 24.646 2.250 0.317 0.495 0.857 0.607 CB 1.843 29 residues pruned to eliminate duplicates W: 21 28.026 2.110 0.566 0.806 0.900 0.550 CA 1.614 X: 26 30.824 1.994 0.608 0.793 0.960 0.680 CA 1.549 23 residues pruned to eliminate duplicates Y: 13 25.802 2.204 0.693 0.882 0.917 0.917 CB 1.576 13 residues pruned to eliminate duplicates Z: 7 9.667 2.099 0.479 0.559 0.833 0.833 C 1.441 Z: 11 43.394 2.499 0.929 0.918 1.000 0.900 CA 2.008 11 residues pruned to eliminate duplicates Z: 8 7.672 1.814 0.209 0.644 0.714 0.571 CB 1.617 8 residues pruned to eliminate duplicates Z: 11 15.678 1.871 0.656 0.768 0.800 0.600 CB 1.577 11 residues pruned to eliminate duplicates Z: 9 16.506 2.136 0.290 0.847 1.000 1.000 CB 1.572 Z: 19 28.765 2.134 0.429 0.854 1.000 0.722 CA 1.642 19 residues pruned to eliminate duplicates Z: 9 21.602 2.104 0.756 0.886 0.875 0.625 CB 1.706 9 residues pruned to eliminate duplicates Z: 18 36.689 2.251 0.624 0.890 0.941 0.706 CA 1.861 18 residues pruned to eliminate duplicates Z: 9 9.897 1.889 0.281 0.862 1.000 0.875 CB 1.062 Z: 125 69.077 2.253 0.573 0.610 0.960 0.677 CB 1.643 78 residues pruned to eliminate duplicates Z: 76 47.152 2.196 0.574 0.520 0.960 0.627 CB 1.609 76 residues pruned to eliminate duplicates Z: 12 26.723 2.375 0.319 0.881 1.000 0.909 C 1.863 12 residues pruned to eliminate duplicates Z: 19 31.847 2.147 0.686 0.831 0.889 0.778 CA 1.751 19 residues pruned to eliminate duplicates Z: 10 19.547 1.992 0.625 0.877 1.000 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 19 32.205 2.144 0.627 0.825 0.944 0.722 CA 1.740 19 residues pruned to eliminate duplicates Z: 12 26.778 2.398 0.498 0.877 0.909 0.909 CB 1.795 12 residues pruned to eliminate duplicates Z: 10 12.512 1.965 0.220 0.880 0.778 0.667 C 1.622 10 residues pruned to eliminate duplicates Z: 14 20.949 2.153 0.228 0.890 1.000 0.923 CB 1.581 14 residues pruned to eliminate duplicates Z: 24 27.938 2.064 0.438 0.832 0.913 0.478 CB 1.613 24 residues pruned to eliminate duplicates Z: 13 30.304 2.236 0.588 0.896 1.000 1.000 C 1.766 13 residues pruned to eliminate duplicates Z: 12 27.718 2.407 0.411 0.908 1.000 0.818 CB 1.748 12 residues pruned to eliminate duplicates Z: 7 11.880 2.086 0.176 0.778 1.000 0.667 CA 1.547 7 residues pruned to eliminate duplicates Z: 10 7.532 1.860 0.381 0.587 0.667 0.667 CB 1.349 8 residues pruned to eliminate duplicates Z: 37 29.839 2.208 0.457 0.490 0.861 0.639 CB 1.813 37 residues pruned to eliminate duplicates Z: 8 12.360 2.064 0.416 0.900 1.000 0.857 CB 1.141 8 residues pruned to eliminate duplicates Z: 33 45.052 2.403 0.900 0.544 0.969 0.625 CB 1.724 33 residues pruned to eliminate duplicates Z: 24 34.414 2.126 0.625 0.801 0.957 0.652 CA 1.669 24 residues pruned to eliminate duplicates Z: 20 30.932 2.102 0.477 0.823 1.000 0.684 CA 1.728 20 residues pruned to eliminate duplicates Z: 11 20.244 2.383 0.089 0.883 1.000 0.900 C 1.783 11 residues pruned to eliminate duplicates Z: 7 7.239 1.779 0.584 0.787 0.667 0.333 C 1.222 7 residues pruned to eliminate duplicates Z: 32 24.679 2.145 0.438 0.480 0.806 0.548 CB 1.818 32 residues pruned to eliminate duplicates Z: 93 61.750 2.313 0.605 0.541 0.924 0.663 CB 1.802 93 residues pruned to eliminate duplicates Z: 24 24.486 2.070 0.218 0.820 0.957 0.609 C 1.603 24 residues pruned to eliminate duplicates Z: 27 28.981 2.224 0.478 0.623 0.923 0.577 CB 1.668 27 residues pruned to eliminate duplicates Z: 10 13.938 2.098 0.554 0.729 0.889 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 11 9.724 2.039 0.751 0.474 0.800 0.500 CB 1.105 4 residues pruned to eliminate duplicates Z: 12 25.237 2.243 0.542 0.900 1.000 1.000 C 1.572 12 residues pruned to eliminate duplicates Z: 7 10.882 2.018 -0.082 0.896 1.000 1.000 C 1.718 7 residues pruned to eliminate duplicates Z: 19 32.756 2.167 0.692 0.853 0.889 0.667 C 1.751 19 residues pruned to eliminate duplicates Z: 19 39.256 2.167 0.740 0.873 1.000 0.722 CA 1.788 19 residues pruned to eliminate duplicates Z: 15 23.515 2.004 0.400 0.926 1.000 0.857 CA 1.571 15 residues pruned to eliminate duplicates Z: 23 25.322 2.156 0.633 0.619 0.955 0.636 CB 1.435 23 residues pruned to eliminate duplicates Z: 56 47.643 2.245 0.575 0.681 0.909 0.655 CB 1.693 56 residues pruned to eliminate duplicates Z: 10 20.232 2.099 0.592 0.806 1.000 0.778 CB 1.545 10 residues pruned to eliminate duplicates Z: 13 17.961 2.218 -0.039 0.888 1.000 0.917 CB 1.753 13 residues pruned to eliminate duplicates Z: 13 27.927 2.320 0.788 0.804 0.917 0.833 CB 1.626 13 residues pruned to eliminate duplicates Z: 53 33.809 2.114 0.596 0.575 0.942 0.654 CB 1.371 53 residues pruned to eliminate duplicates Z: 43 28.335 2.155 0.538 0.449 0.952 0.595 CB 1.460 43 residues pruned to eliminate duplicates Z: 35 40.426 2.285 0.561 0.715 0.941 0.706 CB 1.700 35 residues pruned to eliminate duplicates Z: 10 12.006 1.972 0.159 0.852 0.889 0.889 CB 1.456 10 residues pruned to eliminate duplicates Z: 6 7.335 2.030 0.047 0.834 1.000 1.000 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 10.590 2.044 -0.136 0.908 1.000 0.833 CA 1.739 7 residues pruned to eliminate duplicates Z: 8 26.096 2.260 0.548 0.897 1.000 0.571 CA 2.019 8 residues pruned to eliminate duplicates Z: 21 23.563 1.915 0.449 0.860 0.950 0.700 CA 1.469 21 residues pruned to eliminate duplicates Z: 12 19.662 2.172 0.276 0.851 0.909 0.636 CB 1.741 12 residues pruned to eliminate duplicates Z: 13 22.416 2.186 0.348 0.862 1.000 0.833 C 1.613 13 residues pruned to eliminate duplicates Z: 21 26.221 1.937 0.485 0.872 1.000 0.650 C 1.486 20 residues pruned to eliminate duplicates Z: 31 29.966 2.168 0.561 0.620 1.000 0.667 CB 1.443 31 residues pruned to eliminate duplicates Z: 19 27.662 2.155 0.520 0.824 0.889 0.722 CA 1.692 19 residues pruned to eliminate duplicates Z: 27 19.280 2.101 0.260 0.483 0.846 0.500 C 1.717 27 residues pruned to eliminate duplicates Z: 6 5.166 1.943 -0.213 0.849 1.000 1.000 CB 1.119 6 residues pruned to eliminate duplicates Z: 9 14.012 2.123 0.057 0.858 1.000 0.875 CA 1.626 9 residues pruned to eliminate duplicates Z: 13 21.123 2.256 0.286 0.844 0.917 0.750 C 1.706 13 residues pruned to eliminate duplicates Z: 9 12.173 1.952 0.465 0.870 1.000 0.750 CB 1.099 9 residues pruned to eliminate duplicates Z: 52 42.958 2.359 0.494 0.547 0.922 0.667 CB 1.768 52 residues pruned to eliminate duplicates Z: 17 39.870 2.308 0.635 0.906 1.000 0.750 CA 1.879 17 residues pruned to eliminate duplicates Z: 21 24.022 1.931 0.326 0.845 1.000 0.750 CA 1.560 21 residues pruned to eliminate duplicates Z: 48 45.184 2.374 0.586 0.550 0.957 0.617 CB 1.742 48 residues pruned to eliminate duplicates Z: 7 17.535 2.210 0.233 0.885 1.000 0.500 CB 1.897 7 residues pruned to eliminate duplicates Z: 8 16.753 2.101 0.675 0.879 0.714 0.714 CB 1.828 8 residues pruned to eliminate duplicates Z: 8 5.326 1.632 0.459 0.655 0.571 0.429 CA 1.281 8 residues pruned to eliminate duplicates Z: 9 12.630 1.960 0.434 0.796 1.000 0.750 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 9.148 1.902 0.388 0.828 0.875 0.500 CB 1.055 9 residues pruned to eliminate duplicates Z: 21 26.750 2.091 0.332 0.803 1.000 0.650 CA 1.648 22 residues pruned to eliminate duplicates Z: 69 53.176 2.328 0.614 0.544 0.941 0.632 CB 1.747 69 residues pruned to eliminate duplicates Z: 24 28.325 2.039 0.369 0.837 0.957 0.609 CA 1.655 24 residues pruned to eliminate duplicates Z: 12 10.027 1.734 0.187 0.763 1.000 0.818 CB 1.164 12 residues pruned to eliminate duplicates Z: 7 11.675 2.155 -0.008 0.855 1.000 0.500 CA 1.646 7 residues pruned to eliminate duplicates Z: 43 46.756 2.244 0.589 0.744 0.976 0.690 CB 1.667 44 residues pruned to eliminate duplicates Z: 10 14.562 2.144 0.187 0.880 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 19 31.456 2.131 0.624 0.815 0.944 0.667 CA 1.725 19 residues pruned to eliminate duplicates Z: 12 23.419 2.235 0.392 0.907 0.909 0.727 C 1.775 12 residues pruned to eliminate duplicates Z: 7 8.967 2.038 -0.210 0.893 1.000 1.000 CA 1.633 7 residues pruned to eliminate duplicates Z: 26 26.495 1.975 0.399 0.827 0.920 0.680 CA 1.572 26 residues pruned to eliminate duplicates Z: 55 38.758 2.215 0.426 0.636 0.926 0.648 CB 1.587 55 residues pruned to eliminate duplicates Z: 11 13.783 2.100 0.109 0.872 1.000 1.000 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 13.272 2.067 0.505 0.908 1.000 0.857 CB 1.145 8 residues pruned to eliminate duplicates Z: 12 30.321 2.332 0.581 0.887 1.000 0.909 C 1.787 12 residues pruned to eliminate duplicates Z: 6 7.875 1.461 0.562 0.829 1.000 0.800 CA 1.162 6 residues pruned to eliminate duplicates Z: 87 51.588 2.241 0.549 0.552 0.965 0.674 CB 1.578 87 residues pruned to eliminate duplicates Z: 8 7.172 1.795 0.291 0.831 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates Z: 52 42.760 2.351 0.547 0.533 0.922 0.588 CB 1.729 52 residues pruned to eliminate duplicates Z: 29 33.889 2.303 0.670 0.552 0.893 0.571 CB 1.773 29 residues pruned to eliminate duplicates Z: 122 61.352 2.203 0.474 0.641 0.934 0.636 CB 1.612 124 residues pruned to eliminate duplicates Z: 31 26.870 2.171 0.448 0.501 0.867 0.633 CA 1.799 31 residues pruned to eliminate duplicates Z: 7 9.181 1.973 -0.023 0.789 1.000 0.667 CB 1.508 7 residues pruned to eliminate duplicates Z: 96 55.643 2.260 0.557 0.545 0.895 0.632 CB 1.735 96 residues pruned to eliminate duplicates Z: 6 11.051 2.051 0.037 0.879 1.000 1.000 C 1.684 6 residues pruned to eliminate duplicates Z: 41 34.530 2.158 0.506 0.629 1.000 0.675 CB 1.488 41 residues pruned to eliminate duplicates Z: 19 32.587 2.103 0.693 0.826 0.944 0.444 C 1.722 19 residues pruned to eliminate duplicates Z: 7 11.634 1.820 0.590 0.700 1.000 0.333 CB 1.368 7 residues pruned to eliminate duplicates Z: 8 18.167 2.194 0.362 0.775 1.000 0.857 CB 1.801 8 residues pruned to eliminate duplicates Z: 22 21.235 1.984 0.205 0.838 0.952 0.714 CA 1.521 22 residues pruned to eliminate duplicates Z: 25 28.690 2.047 0.526 0.808 0.875 0.542 C 1.638 25 residues pruned to eliminate duplicates Z: 10 16.394 1.949 0.503 0.825 1.000 0.889 CA 1.408 10 residues pruned to eliminate duplicates Z: 9 11.821 1.603 0.711 0.811 1.000 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 10 13.845 1.927 0.261 0.885 1.000 1.000 CB 1.370 10 residues pruned to eliminate duplicates Z: 6 8.044 2.094 0.231 0.749 0.800 0.600 CB 1.398 6 residues pruned to eliminate duplicates Z: 86 58.259 2.276 0.675 0.564 0.953 0.694 CB 1.635 86 residues pruned to eliminate duplicates Z: 83 44.557 2.157 0.385 0.673 0.927 0.659 CB 1.516 83 residues pruned to eliminate duplicates Z: 12 12.082 2.003 0.036 0.862 1.000 1.000 CB 1.289 12 residues pruned to eliminate duplicates Z: 17 30.827 2.200 0.444 0.921 1.000 0.875 CA 1.708 17 residues pruned to eliminate duplicates Z: 84 44.107 2.130 0.364 0.683 0.952 0.711 CB 1.479 84 residues pruned to eliminate duplicates Z: 25 27.525 2.041 0.344 0.820 0.958 0.625 CA 1.619 25 residues pruned to eliminate duplicates Z: 6 2.275 1.309 0.182 0.848 0.800 0.800 C 0.610 6 residues pruned to eliminate duplicates Z: 103 60.794 2.202 0.595 0.669 0.931 0.618 CB 1.574 110 residues pruned to eliminate duplicates Z: 26 20.102 2.061 0.249 0.676 0.920 0.680 CB 1.443 26 residues pruned to eliminate duplicates Z: 47 39.302 2.223 0.529 0.673 0.891 0.565 CB 1.630 47 residues pruned to eliminate duplicates Z: 10 14.179 2.132 0.140 0.796 1.000 0.778 CA 1.500 10 residues pruned to eliminate duplicates Z: 9 17.267 1.944 0.775 0.818 0.875 0.750 CB 1.534 8 residues pruned to eliminate duplicates Z: 10 14.229 2.122 0.212 0.861 1.000 0.667 CB 1.355 10 residues pruned to eliminate duplicates Z: 8 12.268 2.102 0.151 0.749 1.000 0.714 CA 1.535 8 residues pruned to eliminate duplicates Z: 9 8.937 1.623 0.502 0.796 1.000 0.625 CB 1.000 9 residues pruned to eliminate duplicates Z: 18 43.564 2.257 0.790 0.908 1.000 0.765 C 1.857 18 residues pruned to eliminate duplicates Z: 24 29.928 2.082 0.420 0.855 0.957 0.739 C 1.630 24 residues pruned to eliminate duplicates Z: 75 43.340 2.212 0.575 0.513 0.919 0.635 CB 1.554 75 residues pruned to eliminate duplicates Z: 25 25.013 2.031 0.271 0.813 0.917 0.708 CB 1.643 25 residues pruned to eliminate duplicates Z: 62 56.271 2.374 0.651 0.565 0.934 0.689 CB 1.847 62 residues pruned to eliminate duplicates Z: 7 9.154 2.132 -0.130 0.673 1.000 0.667 C 1.716 Z: 11 13.324 2.109 0.039 0.899 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 7 9.664 2.012 -0.189 0.889 1.000 1.000 CA 1.741 7 residues pruned to eliminate duplicates Z: 6 11.172 2.195 0.012 0.889 1.000 0.600 CB 1.619 6 residues pruned to eliminate duplicates Z: 36 26.264 2.118 0.349 0.615 1.000 0.629 CB 1.394 36 residues pruned to eliminate duplicates Z: 76 51.585 2.178 0.532 0.719 0.920 0.667 CB 1.592 76 residues pruned to eliminate duplicates Z: 26 18.939 2.050 0.519 0.446 0.920 0.680 CB 1.399 26 residues pruned to eliminate duplicates Z: 13 21.107 2.141 0.420 0.844 1.000 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 26 34.784 2.264 0.787 0.592 0.960 0.680 CB 1.640 26 residues pruned to eliminate duplicates Z: 11 5.346 1.746 0.567 0.225 0.800 0.400 CA 1.065 11 residues pruned to eliminate duplicates Z: 8 22.475 2.140 0.758 0.905 0.857 0.714 C 1.875 8 residues pruned to eliminate duplicates Z: 8 14.503 2.072 0.469 0.910 1.000 0.857 CB 1.277 8 residues pruned to eliminate duplicates Z: 12 37.690 2.407 1.020 0.916 0.909 0.818 CB 1.816 12 residues pruned to eliminate duplicates Z: 11 18.533 2.076 0.423 0.886 1.000 0.900 CB 1.431 11 residues pruned to eliminate duplicates Z: 31 27.268 2.245 0.339 0.536 0.867 0.667 CB 1.843 31 residues pruned to eliminate duplicates Z: 10 14.838 2.212 0.683 0.567 0.778 0.444 CB 1.601 10 residues pruned to eliminate duplicates Z: 28 22.851 2.082 0.438 0.598 0.889 0.593 CB 1.506 28 residues pruned to eliminate duplicates Z: 11 16.345 2.031 0.345 0.852 1.000 0.900 CB 1.400 11 residues pruned to eliminate duplicates Z: 30 28.716 2.106 0.506 0.687 0.897 0.621 CB 1.581 30 residues pruned to eliminate duplicates Z: 10 16.406 2.063 0.450 0.852 1.000 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 110 54.582 2.157 0.499 0.608 0.917 0.624 CB 1.591 117 residues pruned to eliminate duplicates Z: 8 3.780 1.557 -0.012 0.629 0.714 0.571 CA 1.151 Z: 6 4.568 1.411 0.541 0.706 1.000 0.800 CA 0.779 Z: 19 30.304 2.127 0.435 0.889 1.000 0.722 CA 1.685 19 residues pruned to eliminate duplicates Z: 17 19.422 2.069 0.537 0.536 1.000 0.625 CB 1.474 17 residues pruned to eliminate duplicates Z: 15 28.708 2.184 0.763 0.690 0.929 0.571 CA 1.804 16 residues pruned to eliminate duplicates Z: 14 19.393 2.065 0.301 0.814 0.923 0.692 CB 1.651 14 residues pruned to eliminate duplicates Z: 26 22.165 2.023 0.551 0.484 0.960 0.800 CB 1.496 26 residues pruned to eliminate duplicates Z: 13 21.360 2.151 0.373 0.858 1.000 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 10 7.670 1.707 0.004 0.817 1.000 0.778 CA 1.133 10 residues pruned to eliminate duplicates Z: 8 13.076 2.094 0.160 0.807 1.000 0.857 CB 1.556 8 residues pruned to eliminate duplicates Z: 22 25.577 2.098 0.406 0.738 0.905 0.714 CA 1.690 22 residues pruned to eliminate duplicates Z: 51 40.078 2.328 0.542 0.544 0.880 0.660 CB 1.718 51 residues pruned to eliminate duplicates Z: 35 24.990 2.122 0.464 0.601 0.912 0.618 CB 1.374 35 residues pruned to eliminate duplicates Z: 8 5.716 1.590 0.632 0.371 0.714 0.429 O 1.339 8 residues pruned to eliminate duplicates Z: 8 26.684 2.258 0.686 0.873 1.000 0.429 CA 1.929 8 residues pruned to eliminate duplicates Z: 12 30.896 2.305 0.660 0.891 1.000 0.818 C 1.750 12 residues pruned to eliminate duplicates Z: 9 9.647 1.940 0.054 0.884 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 59 37.317 2.161 0.494 0.477 0.966 0.603 CB 1.609 18 residues pruned to eliminate duplicates Z: 7 9.269 2.082 0.120 0.755 0.833 0.667 CA 1.552 7 residues pruned to eliminate duplicates Z: 7 6.172 1.915 -0.128 0.631 0.833 0.500 CB 1.602 7 residues pruned to eliminate duplicates Z: 6 3.297 1.964 0.203 0.683 0.400 0.400 CA 1.319 Z: 6 7.089 1.960 0.026 0.553 1.000 0.800 CB 1.498 6 residues pruned to eliminate duplicates Z: 11 16.709 2.188 0.392 0.582 1.000 0.700 CB 1.604 11 residues pruned to eliminate duplicates Z: 15 16.403 2.282 0.579 0.449 0.786 0.643 CB 1.631 15 residues pruned to eliminate duplicates Z: 26 27.541 1.949 0.415 0.865 0.960 0.640 CA 1.525 26 residues pruned to eliminate duplicates Z: 56 34.799 2.189 0.407 0.568 0.945 0.691 CB 1.509 28 residues pruned to eliminate duplicates Z: 22 23.427 1.970 0.380 0.829 0.905 0.667 CA 1.565 22 residues pruned to eliminate duplicates Z: 25 25.036 2.184 0.512 0.574 0.958 0.542 CB 1.505 25 residues pruned to eliminate duplicates Z: 29 37.398 2.421 0.684 0.510 0.964 0.643 CB 1.780 29 residues pruned to eliminate duplicates Z: 26 23.229 1.939 0.281 0.809 0.920 0.560 CA 1.554 26 residues pruned to eliminate duplicates Z: 7 12.846 2.055 0.736 0.518 1.000 0.667 CB 1.444 7 residues pruned to eliminate duplicates Z: 10 7.919 1.991 0.222 0.831 0.778 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 9 10.440 2.027 0.130 0.894 1.000 1.000 CB 1.156 9 residues pruned to eliminate duplicates Z: 91 57.335 2.222 0.512 0.682 0.933 0.656 CB 1.631 91 residues pruned to eliminate duplicates Z: 24 31.577 2.038 0.657 0.836 0.913 0.696 CA 1.598 24 residues pruned to eliminate duplicates Z: 22 20.595 2.074 0.623 0.425 0.905 0.524 CB 1.595 22 residues pruned to eliminate duplicates Z: 59 40.699 2.184 0.365 0.671 0.983 0.655 CB 1.557 59 residues pruned to eliminate duplicates Z: 20 23.206 2.075 0.557 0.603 1.000 0.684 CB 1.495 20 residues pruned to eliminate duplicates Z: 18 13.065 2.024 0.291 0.398 0.824 0.529 CB 1.639 18 residues pruned to eliminate duplicates Z: 12 14.939 2.114 0.223 0.719 0.909 0.727 CB 1.572 12 residues pruned to eliminate duplicates Z: 10 10.620 1.971 -0.019 0.849 1.000 0.667 CB 1.356 10 residues pruned to eliminate duplicates Z: 26 19.799 2.044 0.520 0.450 0.960 0.720 CB 1.399 26 residues pruned to eliminate duplicates Z: 82 44.034 2.110 0.479 0.666 0.914 0.642 CB 1.472 82 residues pruned to eliminate duplicates Z: 56 33.377 2.126 0.463 0.530 0.945 0.673 CB 1.486 55 residues pruned to eliminate duplicates Z: 46 42.897 2.378 0.421 0.577 0.911 0.689 CA 1.929 46 residues pruned to eliminate duplicates Z: 11 12.151 2.191 -0.065 0.806 1.000 1.000 CB 1.437 11 residues pruned to eliminate duplicates Z: 37 32.824 2.147 0.483 0.703 0.889 0.583 CB 1.607 37 residues pruned to eliminate duplicates Z: 11 7.488 1.600 0.278 0.758 1.000 0.600 CB 0.921 11 residues pruned to eliminate duplicates Z: 47 45.747 2.392 0.550 0.599 0.935 0.739 CB 1.772 47 residues pruned to eliminate duplicates Z: 70 50.411 2.297 0.591 0.519 0.928 0.623 CB 1.757 70 residues pruned to eliminate duplicates Z: 14 11.488 1.963 0.454 0.284 0.923 0.692 CB 1.542 14 residues pruned to eliminate duplicates Z: 8 16.067 1.997 0.780 0.904 1.000 0.857 CB 1.217 8 residues pruned to eliminate duplicates Z: 14 6.387 1.765 0.152 0.277 0.846 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 6 4.517 2.106 0.098 0.443 0.800 0.800 CB 1.158 6 residues pruned to eliminate duplicates Z: 13 13.146 2.077 0.050 0.771 1.000 0.917 CB 1.370 13 residues pruned to eliminate duplicates Z: 25 27.080 2.166 0.319 0.746 0.917 0.708 CB 1.694 25 residues pruned to eliminate duplicates Z: 6 4.102 1.264 0.313 0.608 1.000 0.600 O 0.998 Z: 9 8.851 1.918 0.335 0.885 1.000 0.750 CB 0.882 9 residues pruned to eliminate duplicates Z: 29 33.562 2.266 0.775 0.554 0.929 0.679 CB 1.611 29 residues pruned to eliminate duplicates Z: 71 44.748 2.137 0.391 0.688 0.957 0.657 CB 1.582 77 residues pruned to eliminate duplicates Z: 9 13.786 1.914 0.617 0.905 1.000 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 7 9.356 1.771 0.290 0.694 1.000 0.500 CB 1.400 Z: 10 11.585 1.647 0.474 0.809 1.000 0.778 CB 1.215 Z: 11 8.500 1.891 0.263 0.439 0.900 0.300 CB 1.331 7 residues pruned to eliminate duplicates Z: 17 37.091 2.264 0.752 0.887 0.875 0.750 CA 1.927 17 residues pruned to eliminate duplicates Z: 36 38.931 2.365 0.631 0.535 0.971 0.686 CB 1.697 36 residues pruned to eliminate duplicates Z: 22 17.711 2.077 0.568 0.469 0.857 0.571 CB 1.429 22 residues pruned to eliminate duplicates Z: 7 4.131 1.815 0.258 0.419 0.833 0.667 CB 0.964 7 residues pruned to eliminate duplicates Z: 9 13.216 1.772 0.673 0.857 1.000 0.750 CB 1.162 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.138 1.921 0.312 0.349 0.800 0.800 CB 1.604 6 residues pruned to eliminate duplicates Z: 30 27.501 2.223 0.385 0.604 1.000 0.724 CB 1.502 30 residues pruned to eliminate duplicates Z: 31 27.536 2.175 0.493 0.602 0.933 0.733 CB 1.506 31 residues pruned to eliminate duplicates Z: 35 25.253 2.106 0.435 0.529 0.912 0.647 CB 1.528 35 residues pruned to eliminate duplicates Z: 23 24.878 2.171 0.545 0.597 1.000 0.682 CB 1.442 23 residues pruned to eliminate duplicates Z: 103 60.885 2.226 0.580 0.643 0.941 0.627 CB 1.593 103 residues pruned to eliminate duplicates Z: 24 19.541 2.142 0.460 0.489 0.913 0.609 CB 1.443 24 residues pruned to eliminate duplicates Z: 131 66.609 2.221 0.518 0.621 0.969 0.638 CB 1.595 131 residues pruned to eliminate duplicates Z: 15 14.563 1.971 0.297 0.628 0.929 0.857 CB 1.453 24 residues pruned to eliminate duplicates Z: 59 46.695 2.192 0.517 0.709 0.948 0.672 CB 1.609 46 residues pruned to eliminate duplicates Z: 9 8.055 1.980 0.010 0.767 1.000 0.750 CB 1.124 Z: 9 8.178 1.810 0.046 0.831 1.000 0.875 CB 1.148 9 residues pruned to eliminate duplicates Z: 34 25.300 2.063 0.572 0.559 0.909 0.606 CB 1.411 43 residues pruned to eliminate duplicates Z: 31 29.522 2.173 0.521 0.658 0.967 0.700 CB 1.456 31 residues pruned to eliminate duplicates Z: 82 45.475 2.159 0.489 0.591 0.914 0.642 CB 1.578 82 residues pruned to eliminate duplicates Z: 56 43.038 2.250 0.391 0.658 0.964 0.655 CB 1.662 56 residues pruned to eliminate duplicates Z: 30 26.393 2.181 0.420 0.615 0.966 0.724 CB 1.470 30 residues pruned to eliminate duplicates Z: 86 44.146 2.164 0.504 0.523 0.929 0.635 CB 1.547 86 residues pruned to eliminate duplicates Z: 25 18.866 2.048 0.388 0.449 1.000 0.667 CB 1.427 25 residues pruned to eliminate duplicates Z: 33 19.768 2.079 0.442 0.396 0.938 0.594 CB 1.388 33 residues pruned to eliminate duplicates Z: 81 44.439 2.169 0.420 0.599 0.925 0.675 CB 1.587 81 residues pruned to eliminate duplicates Z: 131 60.190 2.199 0.448 0.615 0.938 0.608 CB 1.584 80 residues pruned to eliminate duplicates Z: 7 11.893 2.201 0.309 0.769 0.833 0.333 CA 1.593 Z: 7 13.513 2.187 0.495 0.752 0.833 0.500 CB 1.618 7 residues pruned to eliminate duplicates Z: 7 12.382 2.207 0.278 0.786 0.833 0.500 CB 1.672 7 residues pruned to eliminate duplicates Z: 25 21.523 2.022 0.615 0.465 1.000 0.542 CB 1.394 32 residues pruned to eliminate duplicates Z: 25 16.976 2.025 0.528 0.430 0.833 0.542 CB 1.445 25 residues pruned to eliminate duplicates Z: 42 30.922 2.124 0.701 0.466 0.951 0.585 CB 1.454 42 residues pruned to eliminate duplicates Z: 25 19.629 2.047 0.516 0.475 0.958 0.625 CB 1.382 25 residues pruned to eliminate duplicates Z: 22 16.639 1.943 0.390 0.491 1.000 0.667 CB 1.356 22 residues pruned to eliminate duplicates Z: 27 22.072 2.037 0.567 0.510 1.000 0.577 CB 1.343 27 residues pruned to eliminate duplicates Z: 22 20.464 2.110 0.690 0.416 0.905 0.714 CB 1.512 22 residues pruned to eliminate duplicates Z: 19 21.349 2.141 0.616 0.454 1.000 0.833 CB 1.525 19 residues pruned to eliminate duplicates Z: 55 31.061 2.139 0.570 0.482 0.889 0.593 CB 1.442 55 residues pruned to eliminate duplicates Z: 35 20.843 1.942 0.548 0.460 0.912 0.559 CB 1.359 35 residues pruned to eliminate duplicates Z: 26 20.456 2.025 0.574 0.447 1.000 0.640 CB 1.355 26 residues pruned to eliminate duplicates Z: 9 5.398 1.703 0.218 0.370 0.875 0.500 CB 1.209 9 residues pruned to eliminate duplicates Z: 23 21.075 2.024 0.537 0.446 1.000 0.773 CB 1.526 23 residues pruned to eliminate duplicates Z: 104 57.369 2.248 0.541 0.557 0.961 0.689 CB 1.607 104 residues pruned to eliminate duplicates Z: 72 52.833 2.303 0.655 0.515 0.944 0.662 CB 1.717 72 residues pruned to eliminate duplicates Z: 100 61.828 2.283 0.654 0.566 0.949 0.626 CB 1.626 100 residues pruned to eliminate duplicates Z: 16 23.645 2.186 0.567 0.683 0.933 0.733 C 1.613 16 residues pruned to eliminate duplicates Z: 50 41.615 2.340 0.549 0.572 0.898 0.694 CB 1.704 50 residues pruned to eliminate duplicates Z: 71 56.055 2.388 0.531 0.560 0.914 0.614 CB 1.890 71 residues pruned to eliminate duplicates Z: 44 53.847 2.463 0.725 0.587 0.977 0.791 CB 1.819 44 residues pruned to eliminate duplicates Z: 85 47.116 2.291 0.434 0.472 0.905 0.595 CB 1.779 85 residues pruned to eliminate duplicates Z: 96 61.173 2.304 0.574 0.551 0.937 0.579 CB 1.757 96 residues pruned to eliminate duplicates Z: 47 45.209 2.443 0.547 0.580 0.913 0.739 CB 1.789 47 residues pruned to eliminate duplicates Z: 51 47.134 2.359 0.607 0.561 0.940 0.580 CB 1.764 51 residues pruned to eliminate duplicates Z: 101 54.466 2.300 0.540 0.563 0.900 0.710 CB 1.607 101 residues pruned to eliminate duplicates Z: 49 50.945 2.406 0.732 0.548 0.938 0.708 CB 1.796 49 residues pruned to eliminate duplicates Z: 95 59.187 2.296 0.586 0.524 0.915 0.617 CB 1.790 95 residues pruned to eliminate duplicates Z: 48 49.186 2.427 0.644 0.588 0.915 0.660 CB 1.807 48 residues pruned to eliminate duplicates Z: 69 54.695 2.324 0.656 0.552 0.971 0.676 CB 1.689 69 residues pruned to eliminate duplicates Z: 47 50.023 2.416 0.649 0.581 0.957 0.674 CB 1.791 47 residues pruned to eliminate duplicates Z: 127 69.136 2.268 0.529 0.600 0.960 0.706 CB 1.681 127 residues pruned to eliminate duplicates Z: 40 36.510 2.359 0.613 0.495 0.897 0.590 CB 1.721 40 residues pruned to eliminate duplicates Z: 125 61.434 2.241 0.482 0.564 0.903 0.605 CB 1.729 125 residues pruned to eliminate duplicates Z: 85 43.628 2.132 0.499 0.535 0.952 0.595 CB 1.510 85 residues pruned to eliminate duplicates Z: 151 66.218 2.210 0.439 0.617 0.967 0.627 CB 1.574 151 residues pruned to eliminate duplicates Z: 27 29.879 2.252 0.482 0.568 0.923 0.538 CB 1.781 27 residues pruned to eliminate duplicates Z: 184 65.904 2.165 0.441 0.572 0.902 0.634 CB 1.616 184 residues pruned to eliminate duplicates Z: 52 33.692 2.116 0.504 0.490 0.941 0.510 CB 1.592 52 residues pruned to eliminate duplicates Z: 13 10.521 1.933 0.311 0.370 0.917 0.500 C 1.503 13 residues pruned to eliminate duplicates Z: 28 25.378 2.184 0.455 0.470 0.963 0.593 CB 1.646 28 residues pruned to eliminate duplicates Z: 29 24.561 2.176 0.444 0.508 0.893 0.607 CB 1.642 29 residues pruned to eliminate duplicates Z: 6 3.570 1.869 0.416 0.177 0.800 0.200 CB 1.114 Z: 9 4.267 1.684 0.111 0.561 0.875 0.375 CB 0.868 15 residues pruned to eliminate duplicates Z: 122 59.361 2.187 0.461 0.628 0.959 0.636 CB 1.562 110 residues pruned to eliminate duplicates Z: 6 7.026 1.812 0.221 0.844 0.800 0.800 N 1.321 6 residues pruned to eliminate duplicates Z: 50 46.934 2.230 0.634 0.695 0.959 0.694 CB 1.605 50 residues pruned to eliminate duplicates Z: 21 47.471 2.401 0.812 0.799 0.950 0.700 C 1.978 21 residues pruned to eliminate duplicates Z: 80 52.836 2.222 0.578 0.668 0.937 0.582 CB 1.549 80 residues pruned to eliminate duplicates Z: 47 47.214 2.223 0.646 0.714 0.957 0.696 CB 1.639 47 residues pruned to eliminate duplicates Z: 53 44.628 2.230 0.487 0.668 0.981 0.635 CB 1.629 53 residues pruned to eliminate duplicates Z: 46 43.152 2.232 0.516 0.706 0.956 0.578 CB 1.649 46 residues pruned to eliminate duplicates Z: 22 41.335 2.356 0.822 0.715 0.905 0.571 CA 1.912 22 residues pruned to eliminate duplicates Z: 105 59.410 2.201 0.516 0.672 0.962 0.615 CB 1.548 105 residues pruned to eliminate duplicates Z: 81 53.867 2.172 0.526 0.701 0.938 0.675 CB 1.613 81 residues pruned to eliminate duplicates Z: 52 41.339 2.191 0.455 0.658 0.961 0.686 CB 1.632 52 residues pruned to eliminate duplicates Z: 45 49.074 2.263 0.599 0.720 1.000 0.659 CB 1.676 45 residues pruned to eliminate duplicates Z: 50 43.938 2.245 0.491 0.710 0.980 0.714 CB 1.582 50 residues pruned to eliminate duplicates Z: 107 54.800 2.172 0.498 0.593 0.953 0.623 CB 1.571 107 residues pruned to eliminate duplicates Z: 134 67.490 2.235 0.496 0.647 0.940 0.632 CB 1.624 121 residues pruned to eliminate duplicates Z: 18 45.858 2.243 0.942 0.876 1.000 0.765 CA 1.856 18 residues pruned to eliminate duplicates Z: 133 66.884 2.218 0.500 0.637 0.962 0.636 CB 1.599 133 residues pruned to eliminate duplicates Z: 50 42.007 2.237 0.598 0.604 0.918 0.612 CB 1.656 50 residues pruned to eliminate duplicates Z: 75 57.633 2.240 0.587 0.635 0.986 0.703 CB 1.683 75 residues pruned to eliminate duplicates Z: 74 53.326 2.221 0.508 0.665 0.945 0.671 CB 1.692 74 residues pruned to eliminate duplicates Z: 46 50.254 2.239 0.641 0.735 0.978 0.733 CB 1.688 46 residues pruned to eliminate duplicates Z: 46 44.838 2.229 0.605 0.706 0.933 0.556 CB 1.660 46 residues pruned to eliminate duplicates Z: 46 49.991 2.246 0.571 0.717 1.000 0.667 CB 1.736 46 residues pruned to eliminate duplicates Z: 46 46.883 2.249 0.572 0.716 0.978 0.667 CB 1.663 46 residues pruned to eliminate duplicates Z: 46 48.004 2.242 0.610 0.711 0.978 0.689 CB 1.673 46 residues pruned to eliminate duplicates Z: 26 23.449 2.070 0.421 0.711 0.960 0.760 CB 1.371 26 residues pruned to eliminate duplicates Z: 84 44.139 2.143 0.417 0.657 0.928 0.687 CB 1.487 84 residues pruned to eliminate duplicates Z: 44 37.799 2.197 0.566 0.597 0.907 0.605 CB 1.684 44 residues pruned to eliminate duplicates Z: 111 55.921 2.176 0.507 0.622 0.955 0.591 CB 1.518 111 residues pruned to eliminate duplicates Z: 85 49.421 2.150 0.469 0.669 0.976 0.679 CB 1.496 85 residues pruned to eliminate duplicates Z: 50 43.516 2.206 0.614 0.665 0.939 0.612 CB 1.596 50 residues pruned to eliminate duplicates Z: 101 53.972 2.217 0.424 0.649 0.920 0.580 CB 1.618 101 residues pruned to eliminate duplicates Z: 61 45.581 2.225 0.469 0.641 0.967 0.650 CB 1.632 61 residues pruned to eliminate duplicates Z: 75 52.656 2.224 0.544 0.651 0.959 0.635 CB 1.615 75 residues pruned to eliminate duplicates Z: 26 21.293 2.065 0.292 0.659 1.000 0.680 CB 1.377 26 residues pruned to eliminate duplicates Z: 47 44.279 2.253 0.519 0.697 0.978 0.652 CB 1.629 47 residues pruned to eliminate duplicates Z: 28 18.032 1.988 0.199 0.639 0.926 0.667 CB 1.381 28 residues pruned to eliminate duplicates Z: 11 14.644 2.017 0.423 0.804 1.000 0.800 CB 1.237 11 residues pruned to eliminate duplicates Z: 11 13.200 2.044 0.288 0.805 1.000 0.700 CB 1.215 11 residues pruned to eliminate duplicates Z: 47 44.553 2.189 0.573 0.685 0.978 0.609 CB 1.646 47 residues pruned to eliminate duplicates Z: 49 38.733 2.198 0.457 0.618 0.979 0.583 CB 1.595 49 residues pruned to eliminate duplicates Z: 24 19.307 2.088 0.284 0.582 1.000 0.696 CB 1.388 24 residues pruned to eliminate duplicates Z: 71 53.347 2.230 0.564 0.669 0.943 0.586 CB 1.658 71 residues pruned to eliminate duplicates Z: 117 58.705 2.219 0.457 0.608 0.922 0.681 CB 1.650 117 residues pruned to eliminate duplicates Z: 153 62.845 2.176 0.460 0.575 0.934 0.632 CB 1.598 153 residues pruned to eliminate duplicates Z: 62 37.185 2.090 0.405 0.637 0.967 0.607 CB 1.475 62 residues pruned to eliminate duplicates Z: 58 37.874 2.189 0.381 0.645 0.930 0.596 CB 1.558 58 residues pruned to eliminate duplicates Z: 29 30.231 2.151 0.482 0.688 0.929 0.643 CB 1.624 29 residues pruned to eliminate duplicates Z: 50 27.981 2.086 0.265 0.642 0.939 0.612 CB 1.413 50 residues pruned to eliminate duplicates Z: 28 32.077 2.185 0.512 0.726 0.963 0.741 CB 1.583 28 residues pruned to eliminate duplicates Z: 58 42.410 2.211 0.472 0.653 0.947 0.649 CB 1.579 58 residues pruned to eliminate duplicates Z: 106 58.277 2.220 0.546 0.653 0.933 0.657 CB 1.540 106 residues pruned to eliminate duplicates Z: 56 41.279 2.225 0.485 0.632 0.927 0.618 CB 1.605 56 residues pruned to eliminate duplicates Z: 65 45.639 2.212 0.484 0.657 0.984 0.562 CB 1.527 65 residues pruned to eliminate duplicates Z: 57 40.505 2.236 0.426 0.674 0.911 0.732 CB 1.588 57 residues pruned to eliminate duplicates Z: 58 41.518 2.208 0.452 0.672 0.912 0.649 CB 1.605 58 residues pruned to eliminate duplicates Z: 101 56.575 2.213 0.468 0.650 0.960 0.560 CB 1.578 101 residues pruned to eliminate duplicates Z: 28 31.477 2.189 0.506 0.742 0.926 0.556 CB 1.598 28 residues pruned to eliminate duplicates Z: 28 35.438 2.238 0.554 0.726 0.926 0.630 CB 1.728 28 residues pruned to eliminate duplicates Z: 43 29.359 2.117 0.368 0.643 0.952 0.595 CB 1.437 43 residues pruned to eliminate duplicates Z: 75 49.495 2.208 0.526 0.670 0.932 0.662 CB 1.565 75 residues pruned to eliminate duplicates Z: 38 31.747 2.176 0.442 0.652 0.946 0.514 CB 1.526 38 residues pruned to eliminate duplicates Z: 67 43.408 2.186 0.445 0.631 0.970 0.636 CB 1.543 67 residues pruned to eliminate duplicates Z: 62 39.977 2.162 0.435 0.641 0.902 0.623 CB 1.604 62 residues pruned to eliminate duplicates Z: 59 42.602 2.192 0.485 0.658 0.931 0.638 CB 1.593 59 residues pruned to eliminate duplicates Z: 59 42.324 2.205 0.489 0.660 0.914 0.655 CB 1.597 59 residues pruned to eliminate duplicates Z: 74 55.319 2.213 0.596 0.705 0.945 0.658 CB 1.609 74 residues pruned to eliminate duplicates Z: 81 43.652 2.147 0.538 0.595 0.863 0.488 CB 1.564 81 residues pruned to eliminate duplicates Z: 110 59.905 2.193 0.565 0.669 0.927 0.661 CB 1.543 110 residues pruned to eliminate duplicates Z: 68 40.343 2.196 0.477 0.629 0.881 0.567 CB 1.528 68 residues pruned to eliminate duplicates Z: 129 61.829 2.237 0.444 0.624 0.938 0.633 CB 1.605 129 residues pruned to eliminate duplicates Z: 58 44.615 2.213 0.489 0.670 0.947 0.684 CB 1.619 58 residues pruned to eliminate duplicates Z: 73 37.242 2.166 0.292 0.640 0.958 0.653 CB 1.436 73 residues pruned to eliminate duplicates Z: 67 39.946 2.168 0.405 0.639 0.939 0.621 CB 1.508 67 residues pruned to eliminate duplicates Z: 55 36.172 2.178 0.437 0.615 0.926 0.574 CB 1.523 55 residues pruned to eliminate duplicates Z: 32 24.714 2.173 0.431 0.513 0.968 0.710 CB 1.457 32 residues pruned to eliminate duplicates Z: 87 42.588 2.125 0.390 0.607 0.930 0.674 CB 1.509 87 residues pruned to eliminate duplicates Z: 121 58.009 2.197 0.470 0.619 0.925 0.617 CB 1.584 121 residues pruned to eliminate duplicates Z: 59 42.425 2.197 0.411 0.659 0.966 0.655 CB 1.606 59 residues pruned to eliminate duplicates Z: 176 80.793 2.278 0.545 0.599 0.954 0.629 CB 1.654 48 residues pruned to eliminate duplicates Z: 13 25.686 2.515 0.212 0.755 1.000 0.833 CB 1.938 13 residues pruned to eliminate duplicates Z: 66 53.023 2.355 0.688 0.543 0.923 0.692 CB 1.719 66 residues pruned to eliminate duplicates Z: 60 43.006 2.323 0.523 0.481 0.881 0.576 CB 1.831 60 residues pruned to eliminate duplicates Z: 71 55.803 2.304 0.730 0.549 0.957 0.629 CB 1.666 71 residues pruned to eliminate duplicates Z: 95 61.973 2.299 0.628 0.580 0.957 0.681 CB 1.653 95 residues pruned to eliminate duplicates Z: 72 56.613 2.320 0.537 0.537 0.972 0.620 CB 1.869 72 residues pruned to eliminate duplicates Z: 59 48.987 2.333 0.599 0.521 0.914 0.586 CB 1.847 59 residues pruned to eliminate duplicates Z: 45 54.467 2.450 0.844 0.588 0.909 0.659 CB 1.838 45 residues pruned to eliminate duplicates Z: 49 52.946 2.443 0.703 0.579 0.938 0.604 CB 1.815 49 residues pruned to eliminate duplicates Z: 45 55.047 2.434 0.848 0.585 0.955 0.705 CB 1.782 45 residues pruned to eliminate duplicates Z: 69 57.784 2.330 0.697 0.566 0.956 0.647 CB 1.739 69 residues pruned to eliminate duplicates Z: 125 69.013 2.274 0.641 0.557 0.927 0.653 CB 1.694 125 residues pruned to eliminate duplicates Z: 49 48.068 2.426 0.637 0.552 0.938 0.604 CB 1.772 49 residues pruned to eliminate duplicates Z: 103 61.291 2.287 0.609 0.562 0.931 0.657 CB 1.667 103 residues pruned to eliminate duplicates Z: 33 37.650 2.418 0.738 0.498 0.875 0.719 CB 1.814 33 residues pruned to eliminate duplicates Z: 93 56.328 2.260 0.607 0.544 0.946 0.641 CB 1.637 93 residues pruned to eliminate duplicates Z: 52 50.630 2.364 0.744 0.557 0.941 0.627 CB 1.728 52 residues pruned to eliminate duplicates Z: 51 46.404 2.385 0.639 0.543 0.900 0.720 CB 1.789 51 residues pruned to eliminate duplicates Z: 60 53.886 2.338 0.642 0.516 0.966 0.610 CB 1.861 60 residues pruned to eliminate duplicates Z: 32 30.364 2.213 0.389 0.507 0.935 0.613 C 1.884 32 residues pruned to eliminate duplicates Z: 52 50.571 2.358 0.733 0.554 0.961 0.686 CB 1.711 52 residues pruned to eliminate duplicates Z: 9 7.960 2.056 0.478 0.343 0.750 0.625 CB 1.465 9 residues pruned to eliminate duplicates Z: 54 51.301 2.372 0.673 0.490 0.943 0.623 CB 1.901 54 residues pruned to eliminate duplicates Z: 73 54.856 2.339 0.521 0.549 0.931 0.611 CB 1.861 72 residues pruned to eliminate duplicates Z: 9 9.194 1.949 0.101 0.658 0.875 0.625 CA 1.495 9 residues pruned to eliminate duplicates Z: 71 55.590 2.328 0.552 0.558 0.943 0.600 CB 1.845 71 residues pruned to eliminate duplicates Z: 85 57.896 2.342 0.601 0.495 0.940 0.631 CB 1.799 85 residues pruned to eliminate duplicates Z: 23 24.342 2.249 0.149 0.610 0.955 0.682 C 1.894 24 residues pruned to eliminate duplicates Z: 8 11.064 2.067 0.014 0.630 1.000 1.000 C 1.765 8 residues pruned to eliminate duplicates Z: 34 28.961 2.172 0.412 0.481 0.909 0.545 C 1.845 34 residues pruned to eliminate duplicates Z: 26 23.113 2.117 0.334 0.521 0.920 0.680 CA 1.743 26 residues pruned to eliminate duplicates Z: 32 22.360 2.088 0.319 0.498 0.839 0.548 C 1.741 32 residues pruned to eliminate duplicates Z: 6 5.563 1.799 0.212 0.319 1.000 0.600 CA 1.392 6 residues pruned to eliminate duplicates Z: 28 20.847 2.075 0.396 0.485 0.815 0.556 C 1.725 28 residues pruned to eliminate duplicates Z: 33 29.509 2.241 0.434 0.526 0.844 0.594 CA 1.875 33 residues pruned to eliminate duplicates Z: 27 21.041 2.121 0.240 0.487 0.885 0.692 CA 1.797 26 residues pruned to eliminate duplicates Z: 12 12.726 2.101 0.423 0.647 0.636 0.545 C 1.758 12 residues pruned to eliminate duplicates Z: 91 58.412 2.330 0.606 0.521 0.900 0.644 CB 1.791 91 residues pruned to eliminate duplicates Z: 58 49.407 2.384 0.638 0.512 0.877 0.667 CB 1.888 58 residues pruned to eliminate duplicates Z: 32 32.248 2.249 0.542 0.516 0.871 0.581 C 1.887 33 residues pruned to eliminate duplicates Z: 8 17.182 2.191 0.755 0.868 0.714 0.714 C 1.728 8 residues pruned to eliminate duplicates Z: 27 23.603 2.099 0.426 0.504 0.885 0.577 C 1.741 27 residues pruned to eliminate duplicates Z: 25 26.208 2.144 0.435 0.563 0.917 0.708 CA 1.784 25 residues pruned to eliminate duplicates Z: 24 27.498 2.249 0.428 0.568 0.870 0.783 CA 1.922 24 residues pruned to eliminate duplicates Z: 8 27.892 2.190 1.073 0.906 0.857 0.571 CB 1.926 8 residues pruned to eliminate duplicates Z: 70 59.859 2.381 0.680 0.549 0.913 0.623 CB 1.881 70 residues pruned to eliminate duplicates 204 residues left after pruning, divided into chains as follows: A: 153 B: 51 CC for partial structure against native data = 32.81 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.383, Connect. = 0.769 for dens.mod. cycle 1 = 0.299, Contrast = 0.423, Connect. = 0.774 for dens.mod. cycle 2 = 0.299, Contrast = 0.521, Connect. = 0.816 for dens.mod. cycle 3 = 0.299, Contrast = 0.521, Connect. = 0.816 for dens.mod. cycle 4 = 0.299, Contrast = 0.530, Connect. = 0.817 for dens.mod. cycle 5 = 0.299, Contrast = 0.532, Connect. = 0.816 for dens.mod. cycle 6 = 0.299, Contrast = 0.538, Connect. = 0.817 for dens.mod. cycle 7 = 0.299, Contrast = 0.541, Connect. = 0.817 for dens.mod. cycle 8 = 0.299, Contrast = 0.545, Connect. = 0.817 for dens.mod. cycle 9 = 0.299, Contrast = 0.547, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1776 peaks > 0.5 sigma used to seed fragment search Space for about 228 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 45 47.182 2.429 0.598 0.592 0.932 0.682 CB 1.801 B: 46 41.506 2.400 0.606 0.548 0.867 0.644 CB 1.767 46 residues pruned to eliminate duplicates C: 14 21.822 2.226 0.453 0.797 0.923 0.769 CB 1.563 14 residues pruned to eliminate duplicates D: 13 26.447 2.273 0.613 0.857 0.917 0.750 CA 1.674 13 residues pruned to eliminate duplicates E: 18 37.340 2.227 0.806 0.845 0.941 0.765 CB 1.779 F: 47 45.231 2.430 0.542 0.575 0.935 0.674 CB 1.771 47 residues pruned to eliminate duplicates G: 13 30.897 2.334 0.777 0.858 0.917 0.750 CB 1.728 13 residues pruned to eliminate duplicates H: 13 24.041 2.258 0.273 0.854 1.000 0.833 C 1.783 13 residues pruned to eliminate duplicates I: 12 28.347 2.409 0.507 0.899 0.909 0.818 CB 1.850 12 residues pruned to eliminate duplicates J: 13 21.351 2.247 0.247 0.859 0.917 0.833 CB 1.767 13 residues pruned to eliminate duplicates K: 19 32.475 2.143 0.564 0.865 0.944 0.556 C 1.772 19 residues pruned to eliminate duplicates L: 12 29.130 2.451 0.513 0.891 0.909 0.909 CB 1.874 12 residues pruned to eliminate duplicates M: 17 43.281 2.328 0.790 0.906 1.000 0.875 C 1.846 18 residues pruned to eliminate duplicates N: 24 22.031 2.167 0.273 0.542 0.870 0.609 C 1.838 O: 51 45.458 2.334 0.546 0.547 0.980 0.600 CB 1.735 51 residues pruned to eliminate duplicates P: 18 37.527 2.238 0.599 0.897 1.000 0.824 CB 1.820 18 residues pruned to eliminate duplicates Q: 19 30.327 2.200 0.391 0.866 0.944 0.667 CB 1.811 19 residues pruned to eliminate duplicates R: 14 19.635 2.182 0.547 0.748 0.846 0.692 CB 1.529 14 residues pruned to eliminate duplicates S: 18 36.290 2.247 0.592 0.881 0.941 0.824 C 1.893 18 residues pruned to eliminate duplicates T: 17 37.766 2.287 0.675 0.877 1.000 0.812 CB 1.790 17 residues pruned to eliminate duplicates U: 13 26.032 2.291 0.537 0.856 0.917 0.750 CA 1.717 13 residues pruned to eliminate duplicates V: 18 34.258 2.197 0.622 0.885 0.941 0.647 C 1.789 18 residues pruned to eliminate duplicates W: 11 16.164 2.070 0.413 0.855 1.000 0.900 CB 1.289 X: 13 21.492 2.239 0.280 0.836 0.917 0.917 C 1.769 13 residues pruned to eliminate duplicates Y: 106 54.579 2.159 0.509 0.588 0.943 0.619 CB 1.593 27 residues pruned to eliminate duplicates Z: 27 35.415 2.236 0.733 0.606 0.962 0.769 C 1.685 27 residues pruned to eliminate duplicates Z: 10 20.518 2.190 0.393 0.908 1.000 1.000 CB 1.593 10 residues pruned to eliminate duplicates Z: 17 34.594 2.296 0.461 0.884 1.000 0.750 CA 1.863 17 residues pruned to eliminate duplicates Z: 16 39.318 2.373 0.572 0.896 1.000 0.800 CB 1.950 16 residues pruned to eliminate duplicates Z: 28 32.879 2.261 0.535 0.564 0.963 0.741 CB 1.781 28 residues pruned to eliminate duplicates Z: 14 18.477 2.131 0.159 0.872 0.923 0.692 CB 1.638 14 residues pruned to eliminate duplicates Z: 43 51.564 2.498 0.585 0.596 0.976 0.714 CB 1.877 44 residues pruned to eliminate duplicates Z: 72 49.570 2.281 0.579 0.524 0.944 0.648 CB 1.690 68 residues pruned to eliminate duplicates Z: 31 22.239 2.107 0.376 0.463 0.800 0.667 C 1.818 31 residues pruned to eliminate duplicates Z: 11 16.508 1.873 0.476 0.810 1.000 0.700 CB 1.442 11 residues pruned to eliminate duplicates Z: 14 15.207 2.147 0.061 0.857 0.846 0.846 CB 1.611 14 residues pruned to eliminate duplicates Z: 26 28.778 1.920 0.386 0.859 1.000 0.680 CB 1.591 25 residues pruned to eliminate duplicates Z: 20 26.200 2.004 0.484 0.888 0.947 0.895 CA 1.538 21 residues pruned to eliminate duplicates Z: 12 25.390 2.362 0.367 0.880 1.000 0.727 C 1.718 12 residues pruned to eliminate duplicates Z: 12 18.572 2.248 0.129 0.895 0.909 0.909 CB 1.740 12 residues pruned to eliminate duplicates Z: 11 13.926 1.905 0.319 0.823 0.900 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 10 12.048 1.939 0.190 0.889 1.000 0.889 CB 1.252 Z: 13 30.256 2.217 0.945 0.903 0.917 0.833 CA 1.575 13 residues pruned to eliminate duplicates Z: 74 49.165 2.238 0.629 0.537 0.932 0.685 CB 1.634 74 residues pruned to eliminate duplicates Z: 13 28.259 2.223 0.566 0.902 1.000 0.833 C 1.671 13 residues pruned to eliminate duplicates Z: 72 56.181 2.313 0.583 0.550 0.944 0.662 CB 1.837 72 residues pruned to eliminate duplicates Z: 13 20.750 2.237 0.338 0.823 0.917 0.750 CB 1.650 13 residues pruned to eliminate duplicates Z: 6 11.688 2.221 0.076 0.850 1.000 0.800 CB 1.620 6 residues pruned to eliminate duplicates Z: 9 17.990 2.131 0.479 0.876 1.000 0.750 CB 1.467 10 residues pruned to eliminate duplicates Z: 9 14.714 2.113 0.342 0.907 1.000 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 19 31.736 2.128 0.507 0.825 1.000 0.722 CA 1.760 19 residues pruned to eliminate duplicates Z: 10 17.768 1.978 0.539 0.843 1.000 0.778 CB 1.448 9 residues pruned to eliminate duplicates Z: 12 35.519 2.429 0.670 0.923 1.000 0.909 CB 1.855 12 residues pruned to eliminate duplicates Z: 13 16.666 2.243 -0.007 0.863 0.917 0.917 CB 1.729 13 residues pruned to eliminate duplicates Z: 10 15.436 1.929 0.610 0.782 0.778 0.556 C 1.662 10 residues pruned to eliminate duplicates Z: 19 28.468 2.135 0.413 0.836 0.944 0.778 C 1.762 19 residues pruned to eliminate duplicates Z: 6 6.896 1.861 0.024 0.846 1.000 1.000 CB 1.203 6 residues pruned to eliminate duplicates Z: 13 21.245 2.207 0.347 0.854 0.917 0.833 C 1.663 13 residues pruned to eliminate duplicates Z: 16 42.558 2.389 0.721 0.887 1.000 0.800 CB 1.927 16 residues pruned to eliminate duplicates Z: 21 19.100 2.065 0.602 0.436 1.000 0.600 CB 1.380 21 residues pruned to eliminate duplicates Z: 6 11.321 1.963 0.500 0.805 1.000 0.600 CA 1.317 6 residues pruned to eliminate duplicates Z: 93 50.922 2.224 0.551 0.495 0.902 0.641 CB 1.715 93 residues pruned to eliminate duplicates Z: 11 11.226 1.941 0.779 0.516 0.900 0.500 CB 1.124 Z: 29 29.728 2.199 0.528 0.594 0.893 0.679 CB 1.713 29 residues pruned to eliminate duplicates Z: 6 5.973 1.850 -0.013 0.800 1.000 1.000 CB 1.125 6 residues pruned to eliminate duplicates Z: 11 19.928 1.826 0.663 0.857 1.000 0.800 CA 1.530 10 residues pruned to eliminate duplicates Z: 19 39.819 2.177 0.819 0.843 1.000 0.722 C 1.765 19 residues pruned to eliminate duplicates Z: 9 19.149 2.125 0.557 0.908 1.000 0.875 CB 1.454 9 residues pruned to eliminate duplicates Z: 15 17.040 2.025 0.090 0.890 0.929 0.857 CB 1.598 15 residues pruned to eliminate duplicates Z: 24 28.082 2.079 0.366 0.801 0.957 0.565 CA 1.656 24 residues pruned to eliminate duplicates Z: 9 16.340 2.097 0.512 0.908 1.000 0.875 CB 1.295 9 residues pruned to eliminate duplicates Z: 17 30.627 2.207 0.611 0.887 0.938 0.812 C 1.656 17 residues pruned to eliminate duplicates Z: 26 31.223 2.016 0.524 0.803 0.960 0.720 CB 1.625 26 residues pruned to eliminate duplicates Z: 25 18.697 1.920 0.131 0.833 0.875 0.667 CB 1.507 25 residues pruned to eliminate duplicates Z: 35 34.938 2.370 0.590 0.526 0.882 0.676 CB 1.757 35 residues pruned to eliminate duplicates Z: 10 19.148 1.871 0.704 0.862 0.889 0.667 CB 1.655 10 residues pruned to eliminate duplicates Z: 8 9.180 1.749 -0.072 0.911 1.000 0.857 C 1.516 8 residues pruned to eliminate duplicates Z: 11 19.797 2.061 0.373 0.878 1.000 1.000 CB 1.605 10 residues pruned to eliminate duplicates Z: 42 42.536 2.089 0.476 0.833 0.927 0.707 CA 1.744 42 residues pruned to eliminate duplicates Z: 9 15.252 2.113 0.315 0.844 1.000 0.250 CB 1.443 9 residues pruned to eliminate duplicates Z: 27 18.419 2.096 0.242 0.523 0.808 0.615 CA 1.679 27 residues pruned to eliminate duplicates Z: 11 17.947 2.184 0.280 0.886 1.000 1.000 CB 1.465 11 residues pruned to eliminate duplicates Z: 45 43.744 2.441 0.410 0.586 0.955 0.659 CB 1.848 45 residues pruned to eliminate duplicates Z: 27 15.747 1.902 0.580 0.461 0.846 0.692 CB 1.264 27 residues pruned to eliminate duplicates Z: 14 21.494 2.142 0.153 0.880 1.000 0.846 CB 1.749 14 residues pruned to eliminate duplicates Z: 17 33.357 2.242 0.586 0.886 1.000 0.688 C 1.692 17 residues pruned to eliminate duplicates Z: 10 13.391 1.970 0.578 0.897 0.889 0.889 CB 1.156 10 residues pruned to eliminate duplicates Z: 102 57.273 2.207 0.407 0.694 0.970 0.683 CB 1.584 116 residues pruned to eliminate duplicates Z: 7 7.684 1.782 0.154 0.810 0.833 0.667 CA 1.397 7 residues pruned to eliminate duplicates Z: 9 12.125 1.745 0.521 0.821 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 18 19.757 2.014 0.202 0.854 0.941 0.765 CA 1.553 18 residues pruned to eliminate duplicates Z: 27 26.425 2.205 0.446 0.606 0.962 0.731 CB 1.529 27 residues pruned to eliminate duplicates Z: 25 30.284 2.039 0.400 0.844 1.000 0.792 CA 1.611 25 residues pruned to eliminate duplicates Z: 20 26.498 2.191 0.270 0.854 0.947 0.737 CA 1.704 20 residues pruned to eliminate duplicates Z: 12 25.467 2.387 0.309 0.872 1.000 0.909 C 1.791 12 residues pruned to eliminate duplicates Z: 23 23.060 2.212 0.516 0.556 0.864 0.636 CB 1.607 23 residues pruned to eliminate duplicates Z: 10 15.406 1.951 0.382 0.851 1.000 1.000 CB 1.409 Z: 8 24.125 2.234 0.478 0.858 1.000 0.571 CA 2.033 8 residues pruned to eliminate duplicates Z: 23 32.743 2.167 0.483 0.836 0.955 0.727 CB 1.703 23 residues pruned to eliminate duplicates Z: 29 34.219 2.362 0.581 0.553 0.929 0.750 CB 1.771 29 residues pruned to eliminate duplicates Z: 12 12.580 1.745 0.359 0.839 1.000 0.909 CB 1.195 12 residues pruned to eliminate duplicates Z: 24 24.964 2.034 0.384 0.772 0.913 0.522 C 1.592 24 residues pruned to eliminate duplicates Z: 8 7.795 1.973 0.043 0.859 1.000 0.857 CB 1.053 8 residues pruned to eliminate duplicates Z: 22 24.731 1.979 0.334 0.837 0.952 0.619 CA 1.606 22 residues pruned to eliminate duplicates Z: 7 11.250 1.926 0.020 0.899 1.000 0.833 C 1.671 7 residues pruned to eliminate duplicates Z: 6 10.692 2.060 0.002 0.872 1.000 1.000 C 1.688 6 residues pruned to eliminate duplicates Z: 30 26.179 2.252 0.402 0.500 0.897 0.690 CB 1.717 30 residues pruned to eliminate duplicates Z: 10 11.867 2.068 0.474 0.554 0.778 0.667 CB 1.584 10 residues pruned to eliminate duplicates Z: 24 27.238 2.091 0.315 0.831 0.957 0.696 CA 1.623 24 residues pruned to eliminate duplicates Z: 47 49.181 2.469 0.584 0.587 0.935 0.696 CB 1.824 47 residues pruned to eliminate duplicates Z: 68 49.743 2.291 0.616 0.542 0.925 0.672 CB 1.702 68 residues pruned to eliminate duplicates Z: 105 57.863 2.190 0.474 0.683 0.952 0.740 CB 1.560 105 residues pruned to eliminate duplicates Z: 24 29.166 2.075 0.491 0.800 0.913 0.739 CA 1.657 24 residues pruned to eliminate duplicates Z: 32 26.471 2.111 0.446 0.497 0.903 0.645 CA 1.730 32 residues pruned to eliminate duplicates Z: 9 9.315 2.058 0.236 0.860 1.000 0.875 CB 0.952 9 residues pruned to eliminate duplicates Z: 22 20.760 2.038 0.664 0.456 0.952 0.762 CB 1.466 22 residues pruned to eliminate duplicates Z: 13 18.535 2.240 0.159 0.851 0.917 0.917 C 1.664 13 residues pruned to eliminate duplicates Z: 105 54.927 2.206 0.511 0.644 0.913 0.635 CB 1.546 105 residues pruned to eliminate duplicates Z: 93 52.873 2.277 0.470 0.530 0.902 0.609 CB 1.771 93 residues pruned to eliminate duplicates Z: 13 21.201 2.105 0.276 0.910 1.000 0.833 C 1.615 13 residues pruned to eliminate duplicates Z: 7 5.868 1.733 0.056 0.666 0.833 0.500 C 1.347 7 residues pruned to eliminate duplicates Z: 8 17.953 2.040 0.686 0.816 1.000 0.857 CA 1.500 8 residues pruned to eliminate duplicates Z: 108 43.289 2.095 0.367 0.570 0.935 0.682 CB 1.462 108 residues pruned to eliminate duplicates Z: 32 29.132 2.107 0.505 0.592 0.968 0.677 CB 1.560 32 residues pruned to eliminate duplicates Z: 13 29.026 2.207 0.607 0.897 1.000 0.917 CB 1.690 13 residues pruned to eliminate duplicates Z: 9 13.615 1.901 0.293 0.889 1.000 0.750 CB 1.410 9 residues pruned to eliminate duplicates Z: 24 41.219 2.352 0.705 0.662 1.000 0.783 CB 1.845 24 residues pruned to eliminate duplicates Z: 7 9.177 1.950 -0.120 0.874 1.000 0.833 C 1.589 7 residues pruned to eliminate duplicates Z: 100 54.879 2.184 0.532 0.575 0.949 0.657 CB 1.615 100 residues pruned to eliminate duplicates Z: 17 33.521 2.285 0.655 0.836 0.875 0.812 C 1.895 17 residues pruned to eliminate duplicates Z: 24 23.956 2.057 0.224 0.796 0.913 0.565 CA 1.676 24 residues pruned to eliminate duplicates Z: 21 22.837 1.988 0.419 0.805 0.900 0.600 CA 1.541 21 residues pruned to eliminate duplicates Z: 8 13.340 2.015 0.390 0.873 1.000 0.714 CB 1.310 8 residues pruned to eliminate duplicates Z: 10 13.585 2.040 0.199 0.791 0.889 0.778 CB 1.612 10 residues pruned to eliminate duplicates Z: 18 31.695 2.235 0.694 0.805 0.882 0.765 CB 1.763 18 residues pruned to eliminate duplicates Z: 12 20.457 1.960 0.501 0.843 1.000 0.727 CA 1.561 12 residues pruned to eliminate duplicates Z: 10 10.608 2.007 0.230 0.838 0.889 0.889 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 10.871 2.191 0.376 0.565 0.778 0.778 CB 1.450 10 residues pruned to eliminate duplicates Z: 31 22.941 2.061 0.453 0.657 0.867 0.533 CB 1.394 31 residues pruned to eliminate duplicates Z: 49 43.033 2.170 0.617 0.688 0.917 0.625 CB 1.626 49 residues pruned to eliminate duplicates Z: 12 28.469 2.300 0.538 0.888 1.000 0.818 C 1.748 12 residues pruned to eliminate duplicates Z: 55 38.531 2.225 0.392 0.654 0.889 0.611 CB 1.651 55 residues pruned to eliminate duplicates Z: 49 43.867 2.379 0.501 0.508 0.917 0.688 CB 1.920 49 residues pruned to eliminate duplicates Z: 10 10.139 1.676 0.342 0.855 1.000 0.889 CA 1.109 10 residues pruned to eliminate duplicates Z: 23 17.735 2.147 0.269 0.505 0.818 0.682 CB 1.688 23 residues pruned to eliminate duplicates Z: 7 11.051 2.050 0.000 0.906 1.000 1.000 C 1.565 7 residues pruned to eliminate duplicates Z: 14 8.324 1.874 0.367 0.618 0.769 0.615 CB 1.048 14 residues pruned to eliminate duplicates Z: 13 22.125 2.189 0.415 0.839 1.000 0.750 C 1.540 13 residues pruned to eliminate duplicates Z: 63 35.403 2.122 0.336 0.675 0.903 0.677 CB 1.494 63 residues pruned to eliminate duplicates Z: 17 32.322 2.209 0.403 0.886 1.000 0.688 CB 1.881 17 residues pruned to eliminate duplicates Z: 29 34.364 2.379 0.530 0.543 0.964 0.714 CB 1.774 29 residues pruned to eliminate duplicates Z: 20 23.580 2.125 0.521 0.585 0.947 0.579 CB 1.628 20 residues pruned to eliminate duplicates Z: 8 8.510 1.861 0.241 0.880 1.000 0.857 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 2.425 1.698 -0.019 0.487 0.800 0.800 CB 0.824 6 residues pruned to eliminate duplicates Z: 15 23.959 2.044 0.645 0.834 0.857 0.500 C 1.666 15 residues pruned to eliminate duplicates Z: 11 9.790 1.634 0.366 0.769 1.000 0.600 CB 1.093 11 residues pruned to eliminate duplicates Z: 24 29.171 2.075 0.428 0.800 0.957 0.435 CB 1.651 24 residues pruned to eliminate duplicates Z: 8 11.503 2.067 0.096 0.762 1.000 0.571 CB 1.521 8 residues pruned to eliminate duplicates Z: 9 11.330 1.932 0.225 0.572 1.000 0.625 CA 1.579 Z: 15 9.164 1.951 0.299 0.529 0.714 0.429 CB 1.314 15 residues pruned to eliminate duplicates Z: 8 10.517 1.989 0.155 0.823 0.857 0.714 CA 1.526 8 residues pruned to eliminate duplicates Z: 15 6.683 1.671 0.315 0.286 1.000 0.714 CB 1.035 15 residues pruned to eliminate duplicates Z: 20 21.579 1.891 0.345 0.851 0.947 0.579 CB 1.521 20 residues pruned to eliminate duplicates Z: 6 5.744 1.741 0.082 0.618 1.000 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 16 33.357 2.203 0.672 0.877 0.933 0.733 C 1.820 16 residues pruned to eliminate duplicates Z: 48 50.942 2.381 0.731 0.576 0.936 0.702 CB 1.790 48 residues pruned to eliminate duplicates Z: 10 7.162 1.708 -0.135 0.876 1.000 0.889 CB 1.175 10 residues pruned to eliminate duplicates Z: 6 9.445 1.927 0.753 0.704 0.800 0.800 CB 1.298 6 residues pruned to eliminate duplicates Z: 40 37.024 2.353 0.517 0.512 0.974 0.667 CB 1.684 40 residues pruned to eliminate duplicates Z: 38 26.807 1.946 0.462 0.497 0.946 0.541 CA 1.643 38 residues pruned to eliminate duplicates Z: 19 29.498 2.163 0.625 0.829 0.833 0.722 CB 1.786 19 residues pruned to eliminate duplicates Z: 8 21.047 2.199 0.655 0.824 0.857 0.571 CA 1.926 8 residues pruned to eliminate duplicates Z: 12 20.854 2.005 0.446 0.893 1.000 1.000 CB 1.557 12 residues pruned to eliminate duplicates Z: 25 24.374 2.021 0.403 0.808 0.833 0.708 C 1.610 25 residues pruned to eliminate duplicates Z: 9 13.832 2.090 0.268 0.830 1.000 0.625 CB 1.387 9 residues pruned to eliminate duplicates Z: 102 59.701 2.218 0.459 0.674 0.970 0.713 CB 1.612 102 residues pruned to eliminate duplicates Z: 24 23.815 2.061 0.272 0.806 0.870 0.609 CA 1.667 24 residues pruned to eliminate duplicates Z: 24 24.373 2.057 0.217 0.854 0.957 0.652 CA 1.568 24 residues pruned to eliminate duplicates Z: 6 10.270 2.034 0.164 0.867 1.000 0.800 CB 1.419 6 residues pruned to eliminate duplicates Z: 19 25.012 2.090 0.311 0.850 0.944 0.611 CA 1.687 19 residues pruned to eliminate duplicates Z: 25 21.913 2.003 0.363 0.689 0.875 0.500 CB 1.574 25 residues pruned to eliminate duplicates Z: 101 51.749 2.207 0.398 0.645 0.940 0.630 CB 1.559 101 residues pruned to eliminate duplicates Z: 7 4.408 1.386 0.206 0.535 1.000 0.500 CA 1.041 Z: 10 11.040 1.715 0.319 0.857 1.000 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 11 16.955 2.132 0.401 0.833 0.900 0.800 CB 1.497 11 residues pruned to eliminate duplicates Z: 7 8.047 2.066 0.120 0.710 0.833 0.500 CA 1.407 7 residues pruned to eliminate duplicates Z: 6 8.018 1.673 0.353 0.831 1.000 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 7 9.764 2.036 0.199 0.804 0.833 0.667 CA 1.503 7 residues pruned to eliminate duplicates Z: 9 19.555 2.140 0.400 0.897 0.875 0.750 CB 1.889 9 residues pruned to eliminate duplicates Z: 30 22.541 2.166 0.326 0.567 0.966 0.621 CB 1.414 30 residues pruned to eliminate duplicates Z: 25 25.081 1.956 0.489 0.742 0.917 0.583 C 1.543 25 residues pruned to eliminate duplicates Z: 15 27.319 2.195 0.777 0.662 0.929 0.643 CA 1.734 16 residues pruned to eliminate duplicates Z: 37 24.155 2.012 0.454 0.532 0.972 0.694 CB 1.371 37 residues pruned to eliminate duplicates Z: 11 16.192 2.188 0.450 0.482 1.000 0.600 CB 1.644 11 residues pruned to eliminate duplicates Z: 18 42.959 2.206 0.935 0.904 0.941 0.529 C 1.848 18 residues pruned to eliminate duplicates Z: 21 16.008 1.932 0.323 0.618 0.950 0.700 CB 1.318 21 residues pruned to eliminate duplicates Z: 99 53.990 2.173 0.600 0.570 0.939 0.612 CB 1.562 108 residues pruned to eliminate duplicates Z: 6 2.661 1.490 0.184 0.388 0.800 0.600 CB 0.949 Z: 41 30.348 2.115 0.470 0.637 0.950 0.700 CB 1.430 41 residues pruned to eliminate duplicates Z: 103 59.558 2.221 0.504 0.674 0.951 0.618 CB 1.581 103 residues pruned to eliminate duplicates Z: 8 18.237 2.156 0.613 0.777 0.857 0.571 CB 1.811 8 residues pruned to eliminate duplicates Z: 9 14.960 2.186 0.389 0.625 1.000 0.375 CA 1.549 9 residues pruned to eliminate duplicates Z: 25 26.109 2.152 0.330 0.719 0.917 0.625 CB 1.667 25 residues pruned to eliminate duplicates Z: 9 11.125 1.944 0.374 0.893 1.000 0.875 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 12.231 1.735 0.782 0.559 1.000 0.333 C 1.525 8 residues pruned to eliminate duplicates Z: 53 38.733 2.157 0.457 0.675 0.962 0.635 CB 1.512 53 residues pruned to eliminate duplicates Z: 24 32.107 2.406 0.489 0.599 0.913 0.783 CB 1.863 24 residues pruned to eliminate duplicates Z: 7 4.991 1.774 0.117 0.865 1.000 1.000 CB 0.753 7 residues pruned to eliminate duplicates Z: 21 15.810 1.993 0.451 0.393 0.950 0.500 CB 1.441 10 residues pruned to eliminate duplicates Z: 30 32.321 2.363 0.466 0.526 0.931 0.621 CB 1.814 30 residues pruned to eliminate duplicates Z: 16 17.418 1.974 0.562 0.579 0.867 0.467 CA 1.561 16 residues pruned to eliminate duplicates Z: 11 8.194 1.763 0.304 0.610 0.900 0.700 C 1.128 11 residues pruned to eliminate duplicates Z: 18 35.664 2.183 0.684 0.890 0.941 0.824 C 1.798 18 residues pruned to eliminate duplicates Z: 10 2.820 1.588 0.289 0.269 0.889 0.667 CB 0.672 10 residues pruned to eliminate duplicates Z: 47 31.858 2.079 0.356 0.648 0.891 0.587 CB 1.627 47 residues pruned to eliminate duplicates Z: 6 3.666 1.352 0.020 0.774 1.000 0.800 CA 0.933 6 residues pruned to eliminate duplicates Z: 17 36.772 2.269 0.731 0.883 0.938 0.875 CB 1.806 17 residues pruned to eliminate duplicates Z: 39 37.950 2.318 0.542 0.536 0.947 0.737 CB 1.755 39 residues pruned to eliminate duplicates Z: 80 46.251 2.143 0.521 0.622 0.949 0.646 CB 1.498 80 residues pruned to eliminate duplicates Z: 68 43.337 2.252 0.408 0.567 0.940 0.701 CB 1.663 68 residues pruned to eliminate duplicates Z: 13 21.866 2.147 0.542 0.861 0.917 0.917 CB 1.529 13 residues pruned to eliminate duplicates Z: 18 25.836 2.218 0.200 0.865 0.941 0.706 C 1.833 18 residues pruned to eliminate duplicates Z: 14 13.263 1.968 0.474 0.459 0.923 0.538 C 1.433 14 residues pruned to eliminate duplicates Z: 18 14.308 2.161 0.422 0.458 0.882 0.588 CB 1.337 18 residues pruned to eliminate duplicates Z: 6 6.052 1.640 0.239 0.870 0.800 0.800 C 1.216 6 residues pruned to eliminate duplicates Z: 22 17.977 1.999 0.443 0.430 1.000 0.667 CB 1.462 22 residues pruned to eliminate duplicates Z: 17 13.940 2.075 0.017 0.657 0.938 0.750 CB 1.523 17 residues pruned to eliminate duplicates Z: 26 28.343 2.339 0.504 0.573 0.920 0.600 CB 1.633 26 residues pruned to eliminate duplicates Z: 7 8.663 2.229 0.164 0.438 0.833 0.500 C 1.745 7 residues pruned to eliminate duplicates Z: 18 14.072 2.268 0.157 0.446 0.882 0.529 CB 1.559 18 residues pruned to eliminate duplicates Z: 8 11.407 2.072 0.573 0.664 0.714 0.429 CA 1.592 8 residues pruned to eliminate duplicates Z: 13 20.098 2.161 0.338 0.760 0.917 0.750 C 1.737 13 residues pruned to eliminate duplicates Z: 7 6.064 1.709 0.336 0.681 1.000 0.667 C 0.918 7 residues pruned to eliminate duplicates Z: 47 35.200 2.150 0.555 0.642 0.935 0.804 CB 1.454 47 residues pruned to eliminate duplicates Z: 61 36.275 2.134 0.467 0.487 0.950 0.650 CB 1.595 61 residues pruned to eliminate duplicates Z: 17 35.764 2.336 0.467 0.878 1.000 0.750 CB 1.893 17 residues pruned to eliminate duplicates Z: 21 19.660 2.031 0.478 0.524 0.850 0.500 CA 1.682 21 residues pruned to eliminate duplicates Z: 9 10.913 1.974 0.205 0.879 1.000 1.000 CB 1.176 9 residues pruned to eliminate duplicates Z: 21 19.840 2.100 0.466 0.412 1.000 0.750 CB 1.581 21 residues pruned to eliminate duplicates Z: 25 23.419 2.113 0.408 0.565 0.875 0.583 CA 1.724 25 residues pruned to eliminate duplicates Z: 10 12.530 1.887 0.843 0.373 0.889 0.667 CB 1.548 10 residues pruned to eliminate duplicates Z: 102 58.919 2.212 0.455 0.655 0.960 0.673 CB 1.642 85 residues pruned to eliminate duplicates Z: 10 17.472 1.936 0.713 0.826 1.000 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 10 21.150 1.989 0.554 0.832 1.000 0.556 C 1.712 10 residues pruned to eliminate duplicates Z: 10 4.511 1.618 -0.106 0.776 1.000 0.444 CB 0.814 10 residues pruned to eliminate duplicates Z: 17 33.228 2.280 0.495 0.878 1.000 0.750 C 1.768 17 residues pruned to eliminate duplicates Z: 36 36.239 2.390 0.478 0.561 0.943 0.657 CB 1.732 36 residues pruned to eliminate duplicates Z: 39 33.112 2.120 0.537 0.591 0.921 0.579 CB 1.641 39 residues pruned to eliminate duplicates Z: 45 47.019 2.216 0.592 0.744 0.977 0.659 CB 1.653 45 residues pruned to eliminate duplicates Z: 26 34.668 2.227 0.736 0.663 0.920 0.600 CB 1.676 26 residues pruned to eliminate duplicates Z: 26 19.147 1.975 0.452 0.471 0.840 0.440 CA 1.637 26 residues pruned to eliminate duplicates Z: 9 19.677 2.121 0.649 0.895 1.000 0.625 CB 1.425 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 24.309 2.056 0.339 0.637 1.000 0.630 CB 1.496 28 residues pruned to eliminate duplicates Z: 42 44.084 2.210 0.660 0.692 0.976 0.683 CB 1.614 42 residues pruned to eliminate duplicates Z: 82 50.637 2.188 0.508 0.654 0.938 0.568 CB 1.575 82 residues pruned to eliminate duplicates Z: 62 42.847 2.087 0.664 0.640 0.934 0.557 CB 1.482 62 residues pruned to eliminate duplicates Z: 30 24.803 2.098 0.348 0.655 0.966 0.655 CB 1.461 30 residues pruned to eliminate duplicates Z: 170 68.726 2.224 0.455 0.578 0.929 0.586 CB 1.631 51 residues pruned to eliminate duplicates Z: 10 20.343 2.222 0.337 0.885 1.000 0.889 CB 1.648 10 residues pruned to eliminate duplicates Z: 103 60.455 2.215 0.482 0.680 0.971 0.618 CB 1.592 103 residues pruned to eliminate duplicates Z: 32 21.396 2.031 0.412 0.598 0.871 0.548 CB 1.402 32 residues pruned to eliminate duplicates Z: 74 53.593 2.204 0.580 0.667 0.959 0.644 CB 1.609 74 residues pruned to eliminate duplicates Z: 28 22.219 2.065 0.416 0.629 0.926 0.667 CB 1.399 28 residues pruned to eliminate duplicates Z: 56 44.210 2.196 0.583 0.648 0.945 0.582 CB 1.580 56 residues pruned to eliminate duplicates Z: 97 48.511 2.163 0.542 0.566 0.896 0.625 CB 1.554 97 residues pruned to eliminate duplicates Z: 55 42.389 2.165 0.542 0.649 0.963 0.593 CB 1.562 55 residues pruned to eliminate duplicates Z: 81 55.957 2.169 0.591 0.702 0.975 0.588 CB 1.546 81 residues pruned to eliminate duplicates Z: 75 52.481 2.234 0.546 0.626 0.959 0.608 CB 1.635 75 residues pruned to eliminate duplicates Z: 25 23.884 2.122 0.310 0.704 1.000 0.708 CB 1.457 25 residues pruned to eliminate duplicates Z: 85 53.156 2.214 0.498 0.661 0.940 0.655 CB 1.602 85 residues pruned to eliminate duplicates Z: 81 47.593 2.178 0.516 0.608 0.950 0.588 CB 1.531 81 residues pruned to eliminate duplicates Z: 60 38.428 2.122 0.498 0.653 0.949 0.542 CB 1.438 60 residues pruned to eliminate duplicates Z: 51 36.453 2.172 0.351 0.666 0.960 0.720 CB 1.571 51 residues pruned to eliminate duplicates Z: 30 20.237 2.005 0.364 0.632 0.966 0.690 CB 1.257 30 residues pruned to eliminate duplicates Z: 128 59.025 2.202 0.458 0.613 0.929 0.646 CB 1.577 128 residues pruned to eliminate duplicates Z: 133 64.282 2.208 0.505 0.622 0.955 0.629 CB 1.572 133 residues pruned to eliminate duplicates Z: 32 21.206 1.988 0.340 0.592 0.968 0.645 CB 1.353 32 residues pruned to eliminate duplicates Z: 109 54.137 2.184 0.430 0.655 0.944 0.713 CB 1.529 109 residues pruned to eliminate duplicates Z: 71 41.308 2.125 0.487 0.586 0.929 0.586 CB 1.550 71 residues pruned to eliminate duplicates Z: 60 36.845 2.150 0.363 0.671 0.949 0.542 CB 1.473 60 residues pruned to eliminate duplicates Z: 56 37.190 2.101 0.515 0.647 0.945 0.691 CB 1.452 56 residues pruned to eliminate duplicates Z: 60 38.008 2.169 0.422 0.672 0.915 0.712 CB 1.496 60 residues pruned to eliminate duplicates Z: 52 34.172 2.205 0.325 0.585 0.941 0.627 CB 1.604 52 residues pruned to eliminate duplicates Z: 83 51.659 2.175 0.513 0.686 0.927 0.573 CB 1.576 83 residues pruned to eliminate duplicates Z: 51 38.363 2.204 0.441 0.626 0.940 0.640 CB 1.614 51 residues pruned to eliminate duplicates Z: 57 42.036 2.221 0.435 0.660 0.946 0.679 CB 1.606 57 residues pruned to eliminate duplicates Z: 58 41.559 2.199 0.417 0.675 0.947 0.684 CB 1.587 58 residues pruned to eliminate duplicates Z: 60 37.153 2.156 0.397 0.645 0.932 0.627 CB 1.504 60 residues pruned to eliminate duplicates Z: 54 37.257 2.227 0.427 0.638 0.887 0.528 CB 1.595 54 residues pruned to eliminate duplicates Z: 97 53.917 2.210 0.402 0.638 0.990 0.667 CB 1.578 97 residues pruned to eliminate duplicates Z: 79 45.830 2.169 0.439 0.681 0.949 0.628 CB 1.483 79 residues pruned to eliminate duplicates Z: 86 49.468 2.156 0.546 0.615 0.929 0.647 CB 1.554 86 residues pruned to eliminate duplicates Z: 38 23.732 2.040 0.313 0.618 0.892 0.514 CB 1.461 38 residues pruned to eliminate duplicates Z: 31 26.025 2.103 0.355 0.676 0.900 0.567 CB 1.575 31 residues pruned to eliminate duplicates Z: 83 43.011 2.176 0.377 0.657 0.939 0.707 CB 1.459 83 residues pruned to eliminate duplicates Z: 30 27.603 2.115 0.437 0.732 0.897 0.552 CB 1.528 30 residues pruned to eliminate duplicates Z: 31 27.677 2.113 0.508 0.671 0.867 0.567 CB 1.563 31 residues pruned to eliminate duplicates Z: 82 47.188 2.155 0.456 0.668 0.938 0.667 CB 1.525 82 residues pruned to eliminate duplicates Z: 40 33.215 2.160 0.350 0.700 0.949 0.641 CB 1.602 40 residues pruned to eliminate duplicates Z: 58 34.131 2.120 0.392 0.652 0.912 0.649 CB 1.457 58 residues pruned to eliminate duplicates Z: 103 58.005 2.226 0.446 0.689 0.941 0.627 CB 1.594 103 residues pruned to eliminate duplicates Z: 59 37.608 2.187 0.323 0.643 0.966 0.569 CB 1.547 59 residues pruned to eliminate duplicates Z: 103 57.592 2.221 0.481 0.662 0.951 0.657 CB 1.569 103 residues pruned to eliminate duplicates Z: 100 54.537 2.214 0.515 0.633 0.919 0.707 CB 1.569 100 residues pruned to eliminate duplicates Z: 60 36.057 2.170 0.397 0.639 0.898 0.627 CB 1.514 60 residues pruned to eliminate duplicates Z: 58 37.580 2.200 0.358 0.644 0.912 0.684 CB 1.596 58 residues pruned to eliminate duplicates Z: 153 66.994 2.197 0.497 0.610 0.941 0.671 CB 1.581 153 residues pruned to eliminate duplicates Z: 30 21.087 2.161 0.268 0.627 0.966 0.655 CB 1.313 30 residues pruned to eliminate duplicates Z: 58 40.765 2.197 0.372 0.663 0.965 0.702 CB 1.596 58 residues pruned to eliminate duplicates Z: 58 39.710 2.207 0.396 0.675 0.930 0.719 CB 1.563 58 residues pruned to eliminate duplicates Z: 31 20.734 2.130 0.342 0.573 0.900 0.567 CB 1.371 31 residues pruned to eliminate duplicates Z: 29 23.176 2.182 0.359 0.528 0.929 0.571 CB 1.547 29 residues pruned to eliminate duplicates Z: 52 26.968 2.099 0.391 0.478 0.941 0.588 CB 1.406 52 residues pruned to eliminate duplicates Z: 26 20.943 2.266 0.278 0.523 0.920 0.600 CB 1.536 26 residues pruned to eliminate duplicates Z: 29 22.863 2.203 0.250 0.595 0.964 0.643 CB 1.486 29 residues pruned to eliminate duplicates Z: 33 21.955 2.072 0.383 0.515 0.938 0.594 CB 1.423 33 residues pruned to eliminate duplicates Z: 25 20.179 2.122 0.556 0.497 0.917 0.625 CB 1.365 25 residues pruned to eliminate duplicates Z: 34 23.436 2.092 0.375 0.548 0.909 0.667 CB 1.489 34 residues pruned to eliminate duplicates Z: 26 23.204 2.199 0.462 0.462 0.880 0.560 CB 1.706 26 residues pruned to eliminate duplicates Z: 31 23.436 2.174 0.295 0.628 0.933 0.767 CB 1.444 31 residues pruned to eliminate duplicates Z: 96 50.249 2.181 0.461 0.629 0.905 0.632 CB 1.582 96 residues pruned to eliminate duplicates Z: 31 24.327 2.166 0.470 0.551 0.900 0.600 CB 1.475 31 residues pruned to eliminate duplicates Z: 30 23.514 2.172 0.314 0.597 0.931 0.724 CB 1.497 30 residues pruned to eliminate duplicates Z: 31 24.986 2.140 0.340 0.647 0.967 0.733 CB 1.435 31 residues pruned to eliminate duplicates Z: 35 27.421 2.131 0.476 0.621 0.912 0.706 CB 1.463 35 residues pruned to eliminate duplicates Z: 13 7.139 1.806 0.461 0.254 0.833 0.583 CA 1.244 13 residues pruned to eliminate duplicates Z: 72 42.326 2.174 0.383 0.668 0.930 0.676 CB 1.539 72 residues pruned to eliminate duplicates Z: 31 24.599 2.140 0.350 0.588 0.967 0.633 CB 1.479 31 residues pruned to eliminate duplicates Z: 83 39.802 2.118 0.403 0.599 0.902 0.573 CB 1.492 81 residues pruned to eliminate duplicates Z: 9 8.760 1.937 0.066 0.887 1.000 0.750 CB 1.082 9 residues pruned to eliminate duplicates Z: 84 44.438 2.169 0.421 0.654 0.940 0.687 CB 1.460 84 residues pruned to eliminate duplicates Z: 29 23.900 2.186 0.441 0.565 0.893 0.607 CB 1.509 29 residues pruned to eliminate duplicates Z: 83 42.805 2.109 0.429 0.602 0.939 0.573 CB 1.516 82 residues pruned to eliminate duplicates Z: 7 9.297 2.072 0.093 0.795 1.000 0.833 CB 1.294 7 residues pruned to eliminate duplicates Z: 31 24.722 2.145 0.373 0.632 0.900 0.667 CB 1.504 31 residues pruned to eliminate duplicates Z: 38 21.396 2.006 0.379 0.490 0.946 0.622 CB 1.358 39 residues pruned to eliminate duplicates Z: 6 5.718 1.441 0.395 0.662 1.000 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 55 29.011 2.070 0.431 0.511 0.944 0.611 CB 1.395 54 residues pruned to eliminate duplicates Z: 9 13.203 1.984 0.404 0.609 1.000 0.750 CA 1.512 9 residues pruned to eliminate duplicates Z: 131 56.191 2.171 0.428 0.599 0.938 0.623 CB 1.541 131 residues pruned to eliminate duplicates Z: 82 46.407 2.121 0.480 0.607 0.951 0.630 CB 1.561 83 residues pruned to eliminate duplicates Z: 8 14.011 2.007 0.336 0.812 1.000 0.714 CA 1.505 8 residues pruned to eliminate duplicates Z: 23 18.325 2.025 0.450 0.410 1.000 0.727 CB 1.462 23 residues pruned to eliminate duplicates Z: 122 61.042 2.174 0.554 0.637 0.934 0.603 CB 1.547 122 residues pruned to eliminate duplicates Z: 18 16.479 2.031 0.590 0.417 0.941 0.647 CB 1.433 18 residues pruned to eliminate duplicates Z: 81 46.322 2.148 0.520 0.597 0.950 0.688 CB 1.522 81 residues pruned to eliminate duplicates Z: 8 4.947 1.663 0.460 0.432 0.714 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 49 34.620 2.117 0.591 0.558 0.938 0.625 CB 1.496 54 residues pruned to eliminate duplicates Z: 8 10.790 1.724 0.752 0.485 1.000 0.857 C 1.371 8 residues pruned to eliminate duplicates Z: 7 4.287 1.583 0.483 0.396 0.833 0.500 CB 0.999 7 residues pruned to eliminate duplicates Z: 22 18.090 2.074 0.540 0.432 0.952 0.619 CB 1.393 22 residues pruned to eliminate duplicates Z: 74 32.768 2.113 0.483 0.481 0.904 0.603 CB 1.379 50 residues pruned to eliminate duplicates Z: 7 4.820 1.646 0.491 0.464 1.000 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 66 37.615 2.145 0.395 0.497 0.892 0.692 CB 1.752 42 residues pruned to eliminate duplicates Z: 15 18.569 2.232 0.322 0.711 0.857 0.714 CB 1.620 15 residues pruned to eliminate duplicates Z: 49 44.116 2.392 0.535 0.587 0.896 0.667 CB 1.782 49 residues pruned to eliminate duplicates Z: 66 50.112 2.325 0.574 0.544 0.954 0.723 CB 1.705 66 residues pruned to eliminate duplicates Z: 72 47.351 2.320 0.402 0.527 0.915 0.634 CB 1.836 71 residues pruned to eliminate duplicates Z: 12 20.118 2.257 0.239 0.887 0.909 0.909 CB 1.721 12 residues pruned to eliminate duplicates Z: 17 21.844 2.009 0.554 0.652 0.938 0.812 CB 1.619 17 residues pruned to eliminate duplicates Z: 92 56.178 2.277 0.496 0.537 0.934 0.648 CB 1.785 93 residues pruned to eliminate duplicates Z: 12 21.790 2.384 0.213 0.884 0.909 0.909 C 1.805 12 residues pruned to eliminate duplicates Z: 72 52.724 2.320 0.475 0.542 0.944 0.634 CB 1.860 72 residues pruned to eliminate duplicates Z: 44 46.958 2.449 0.572 0.590 0.930 0.791 CB 1.833 44 residues pruned to eliminate duplicates Z: 47 43.361 2.421 0.599 0.542 0.891 0.587 CB 1.777 47 residues pruned to eliminate duplicates Z: 153 64.873 2.236 0.440 0.605 0.914 0.691 CB 1.617 150 residues pruned to eliminate duplicates Z: 14 22.286 2.321 0.325 0.696 0.923 0.615 C 1.820 14 residues pruned to eliminate duplicates Z: 64 49.117 2.367 0.454 0.533 0.937 0.746 CB 1.860 49 residues pruned to eliminate duplicates Z: 9 10.051 1.807 0.721 0.591 1.000 0.875 CB 1.047 9 residues pruned to eliminate duplicates Z: 44 49.410 2.452 0.581 0.585 0.977 0.721 CB 1.833 44 residues pruned to eliminate duplicates Z: 51 41.072 2.359 0.515 0.519 0.900 0.700 CB 1.772 51 residues pruned to eliminate duplicates Z: 12 11.222 2.108 0.173 0.380 0.909 0.545 CB 1.710 12 residues pruned to eliminate duplicates Z: 29 28.923 2.210 0.375 0.576 0.929 0.607 C 1.800 29 residues pruned to eliminate duplicates Z: 155 69.912 2.184 0.503 0.631 0.948 0.682 CB 1.601 155 residues pruned to eliminate duplicates Z: 33 26.453 2.082 0.439 0.521 0.938 0.594 C 1.631 33 residues pruned to eliminate duplicates Z: 28 32.372 2.283 0.420 0.524 1.000 0.593 CA 1.876 28 residues pruned to eliminate duplicates Z: 9 9.044 2.086 -0.084 0.487 1.000 0.375 CA 1.695 9 residues pruned to eliminate duplicates Z: 8 10.745 2.273 0.138 0.436 1.000 0.714 C 1.677 8 residues pruned to eliminate duplicates Z: 117 59.529 2.202 0.453 0.646 0.940 0.638 CB 1.604 117 residues pruned to eliminate duplicates Z: 10 4.319 1.734 0.294 0.167 0.889 0.333 C 1.082 10 residues pruned to eliminate duplicates Z: 34 33.475 2.266 0.470 0.519 0.970 0.636 CB 1.771 34 residues pruned to eliminate duplicates Z: 51 45.600 2.220 0.595 0.686 0.960 0.600 CB 1.599 51 residues pruned to eliminate duplicates Z: 55 45.587 2.173 0.664 0.654 0.963 0.574 CB 1.544 55 residues pruned to eliminate duplicates Z: 42 38.422 2.214 0.486 0.670 0.927 0.683 CB 1.681 42 residues pruned to eliminate duplicates Z: 103 63.336 2.238 0.568 0.687 0.951 0.706 CB 1.583 103 residues pruned to eliminate duplicates Z: 53 41.948 2.246 0.416 0.655 0.942 0.615 CB 1.681 53 residues pruned to eliminate duplicates Z: 68 39.467 2.150 0.421 0.603 0.955 0.597 CB 1.498 68 residues pruned to eliminate duplicates Z: 107 55.239 2.199 0.458 0.658 0.934 0.613 CB 1.549 107 residues pruned to eliminate duplicates Z: 103 58.698 2.219 0.512 0.659 0.941 0.608 CB 1.587 103 residues pruned to eliminate duplicates Z: 37 47.700 2.272 0.632 0.734 1.000 0.722 CB 1.738 37 residues pruned to eliminate duplicates Z: 54 40.620 2.154 0.546 0.658 0.943 0.623 CB 1.535 54 residues pruned to eliminate duplicates Z: 33 46.213 2.311 0.663 0.709 1.000 0.719 CB 1.758 33 residues pruned to eliminate duplicates Z: 40 36.445 2.223 0.583 0.667 0.923 0.641 CB 1.540 40 residues pruned to eliminate duplicates Z: 75 55.101 2.211 0.527 0.712 0.959 0.662 CB 1.632 75 residues pruned to eliminate duplicates Z: 50 46.354 2.236 0.601 0.693 0.959 0.653 CB 1.616 50 residues pruned to eliminate duplicates Z: 50 47.522 2.273 0.657 0.589 0.939 0.571 CB 1.763 50 residues pruned to eliminate duplicates Z: 80 48.344 2.140 0.607 0.625 0.937 0.544 CB 1.501 80 residues pruned to eliminate duplicates Z: 35 40.702 2.268 0.674 0.697 0.941 0.647 CB 1.633 35 residues pruned to eliminate duplicates Z: 26 40.180 2.272 0.801 0.676 0.960 0.600 CB 1.739 26 residues pruned to eliminate duplicates Z: 138 62.175 2.222 0.484 0.585 0.934 0.613 CB 1.589 138 residues pruned to eliminate duplicates Z: 59 42.875 2.305 0.490 0.493 0.914 0.638 CB 1.806 52 residues pruned to eliminate duplicates Z: 6 2.897 1.512 0.163 0.359 0.800 0.400 C 1.072 6 residues pruned to eliminate duplicates Z: 71 51.074 2.282 0.576 0.530 0.929 0.600 CB 1.775 70 residues pruned to eliminate duplicates Z: 14 41.047 2.438 0.856 0.755 1.000 0.846 CB 2.005 14 residues pruned to eliminate duplicates Z: 45 49.130 2.452 0.622 0.576 0.955 0.614 CB 1.813 45 residues pruned to eliminate duplicates Z: 47 51.584 2.465 0.644 0.581 0.957 0.717 CB 1.816 47 residues pruned to eliminate duplicates Z: 33 41.486 2.397 0.793 0.537 0.906 0.625 CB 1.814 33 residues pruned to eliminate duplicates Z: 44 42.231 2.355 0.579 0.528 0.930 0.651 CB 1.812 44 residues pruned to eliminate duplicates Z: 84 54.725 2.266 0.588 0.566 0.952 0.663 CB 1.645 84 residues pruned to eliminate duplicates Z: 44 54.311 2.454 0.766 0.602 0.953 0.651 CB 1.819 44 residues pruned to eliminate duplicates Z: 44 48.456 2.467 0.556 0.580 0.953 0.721 CB 1.870 44 residues pruned to eliminate duplicates Z: 46 47.422 2.474 0.567 0.596 0.889 0.644 CB 1.873 46 residues pruned to eliminate duplicates Z: 45 50.021 2.438 0.658 0.583 0.932 0.750 CB 1.849 45 residues pruned to eliminate duplicates Z: 71 59.267 2.358 0.550 0.573 0.943 0.657 CB 1.915 71 residues pruned to eliminate duplicates Z: 14 29.900 2.363 0.793 0.715 0.923 0.692 CA 1.746 14 residues pruned to eliminate duplicates Z: 54 44.775 2.308 0.655 0.541 0.925 0.566 CB 1.674 54 residues pruned to eliminate duplicates Z: 66 53.767 2.338 0.625 0.537 0.954 0.723 CB 1.774 66 residues pruned to eliminate duplicates Z: 59 52.423 2.346 0.573 0.530 0.931 0.638 CB 1.946 59 residues pruned to eliminate duplicates Z: 6 7.382 1.828 1.034 0.380 0.800 0.600 C 1.261 6 residues pruned to eliminate duplicates Z: 53 50.407 2.383 0.548 0.594 0.962 0.654 CB 1.801 53 residues pruned to eliminate duplicates Z: 15 9.164 1.948 0.343 0.321 0.857 0.357 CB 1.329 15 residues pruned to eliminate duplicates Z: 39 39.751 2.387 0.660 0.495 0.921 0.605 CB 1.776 39 residues pruned to eliminate duplicates Z: 33 28.641 2.157 0.476 0.530 0.844 0.562 CA 1.830 33 residues pruned to eliminate duplicates Z: 97 56.966 2.249 0.592 0.520 0.917 0.615 CB 1.737 97 residues pruned to eliminate duplicates Z: 31 21.355 2.156 0.206 0.468 0.900 0.467 CA 1.720 31 residues pruned to eliminate duplicates Z: 33 27.961 2.216 0.435 0.520 0.844 0.594 CA 1.805 33 residues pruned to eliminate duplicates Z: 8 8.715 2.080 0.069 0.612 0.857 0.714 C 1.555 8 residues pruned to eliminate duplicates Z: 54 43.772 2.243 0.524 0.550 0.943 0.623 CB 1.777 54 residues pruned to eliminate duplicates Z: 92 57.409 2.301 0.547 0.524 0.923 0.626 CB 1.788 92 residues pruned to eliminate duplicates Z: 59 47.126 2.346 0.531 0.528 0.897 0.655 CB 1.869 59 residues pruned to eliminate duplicates Z: 25 12.569 2.084 0.181 0.310 0.750 0.500 CA 1.717 25 residues pruned to eliminate duplicates Z: 32 24.906 2.161 0.452 0.469 0.839 0.581 CA 1.755 32 residues pruned to eliminate duplicates Z: 32 26.908 2.189 0.424 0.515 0.839 0.710 CA 1.821 32 residues pruned to eliminate duplicates 6 1.956 1.384 0.425 0.211 0.800 0.600 CA 0.780 ? Z: 6 5.088 1.879 0.349 0.431 1.000 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 26 23.987 2.062 0.475 0.524 0.920 0.600 C 1.674 26 residues pruned to eliminate duplicates Z: 24 22.300 2.181 0.314 0.531 0.870 0.609 CA 1.810 24 residues pruned to eliminate duplicates Z: 34 27.060 2.151 0.387 0.498 0.848 0.636 C 1.864 34 residues pruned to eliminate duplicates Z: 31 21.501 2.197 0.238 0.483 0.800 0.567 CA 1.835 31 residues pruned to eliminate duplicates Z: 25 25.190 2.157 0.469 0.520 0.917 0.708 CA 1.736 25 residues pruned to eliminate duplicates Z: 31 27.288 2.168 0.551 0.478 0.833 0.567 CA 1.819 31 residues pruned to eliminate duplicates Z: 25 22.229 2.097 0.401 0.496 0.875 0.667 CA 1.771 25 residues pruned to eliminate duplicates Z: 57 36.660 2.199 0.459 0.509 0.857 0.607 CB 1.766 57 residues pruned to eliminate duplicates Z: 31 25.996 2.148 0.423 0.486 0.867 0.600 C 1.817 31 residues pruned to eliminate duplicates Z: 31 29.583 2.255 0.459 0.531 0.867 0.600 CB 1.837 31 residues pruned to eliminate duplicates Z: 25 27.414 2.149 0.473 0.572 0.917 0.792 CA 1.798 25 residues pruned to eliminate duplicates Z: 72 57.805 2.344 0.568 0.558 0.958 0.648 CB 1.843 72 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 57 B: 128 C: 18 CC for partial structure against native data = 31.07 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.299, Contrast = 0.388, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.430, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.531, Connect. = 0.816 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.817 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 0.546, Connect. = 0.817 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.817 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.817 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.29 - 2.60 - 2.27 - 2.06 - 1.91 - 1.80 - 1.71 - 1.63 - 1.57 - 1.51 0.679 0.670 0.705 0.651 0.530 0.467 0.485 0.485 0.411 0.338 0.853 0.826 0.864 0.839 0.679 0.562 0.561 0.580 0.504 0.431 N 3224 3261 3205 3261 3244 3149 3189 3426 3057 3000 Estimated mean FOM = 0.544 Pseudo-free CC = 57.74 % Best trace (cycle 3 with CC 32.81%) was saved as ./2hdo-1.5-parrot-noncs/2hdo-1.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 3.3 - FFTs and peak-searches 15.0 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 1262.7 - Tripeptide search 7126.8 - Chain tracing 0.0 - NCS analysis 13.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:12:45 Total time: 8422.28 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 141.03 Used memory is bytes: 11484728