null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:11:05 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.ins Phases from ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.phi Native data from ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.hkl Listing output to ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.lst Phases output to ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.phs Poly-Ala trace output to ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 18405 Reflections read from file ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.phi 18405 Reflections read from file ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.hkl 18405 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000949h^2 -0.000608k^2 +0.001219l^2 +0.000000kl +0.000000hl +0.000000hk 123 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 64 x 128 x 32 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.606 ** -f missing ?? ** = 0.300, Contrast = 0.288, Connect. = 0.670 for dens.mod. cycle 1 = 0.300, Contrast = 0.331, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.445, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1055 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 30.970 1.897 0.847 0.925 1.000 0.800 CA 1.387 B: 22 25.568 1.847 0.996 0.871 0.952 0.810 CB 1.158 C: 21 20.875 1.855 0.775 0.792 0.900 0.600 CB 1.219 D: 22 22.398 1.817 0.955 0.878 0.905 0.381 CB 1.103 22 residues pruned to eliminate duplicates E: 20 20.520 1.858 0.657 0.861 0.895 0.474 CB 1.256 20 residues pruned to eliminate duplicates F: 22 31.598 1.871 1.020 0.905 1.000 0.714 CB 1.299 21 residues pruned to eliminate duplicates G: 7 9.197 1.746 0.699 0.806 0.833 0.833 CB 1.163 H: 22 21.929 1.796 0.961 0.920 0.952 0.571 CB 1.004 I: 22 28.528 1.847 1.002 0.892 1.000 0.619 CB 1.209 22 residues pruned to eliminate duplicates J: 25 23.363 1.820 0.463 0.929 1.000 0.958 CB 1.253 K: 21 17.567 1.763 0.736 0.810 0.900 0.600 CB 1.089 21 residues pruned to eliminate duplicates L: 23 23.154 1.847 0.453 0.913 1.000 0.636 CB 1.301 23 residues pruned to eliminate duplicates M: 20 22.066 1.846 0.701 0.909 1.000 0.842 CB 1.144 20 residues pruned to eliminate duplicates N: 27 21.261 1.666 0.311 0.904 1.000 0.885 CB 1.360 O: 7 8.628 1.735 0.242 0.847 1.000 0.833 CB 1.213 6 residues pruned to eliminate duplicates P: 22 22.721 1.810 0.554 0.918 1.000 0.762 CB 1.243 22 residues pruned to eliminate duplicates Q: 20 14.996 1.733 0.335 0.859 0.895 0.842 CB 1.224 R: 15 16.757 1.791 0.331 0.908 1.000 0.929 CB 1.334 15 residues pruned to eliminate duplicates S: 27 21.464 1.704 0.416 0.914 1.000 0.923 CB 1.234 26 residues pruned to eliminate duplicates T: 21 26.841 1.873 0.860 0.880 0.950 0.800 CB 1.314 21 residues pruned to eliminate duplicates U: 16 17.067 1.759 0.854 0.868 0.933 0.600 CB 1.058 15 residues pruned to eliminate duplicates V: 18 14.735 1.894 0.552 0.823 0.882 0.765 CB 1.041 18 residues pruned to eliminate duplicates W: 24 22.244 1.842 0.490 0.889 1.000 0.696 CB 1.216 24 residues pruned to eliminate duplicates X: 21 28.430 1.866 1.017 0.906 0.950 0.350 CB 1.264 21 residues pruned to eliminate duplicates Y: 20 26.799 1.917 0.871 0.879 1.000 0.684 CB 1.243 21 residues pruned to eliminate duplicates Z: 21 21.957 1.835 0.682 0.871 0.950 0.900 CB 1.222 21 residues pruned to eliminate duplicates Z: 21 26.068 1.878 1.036 0.863 0.950 0.700 CB 1.177 21 residues pruned to eliminate duplicates Z: 21 27.724 1.894 0.974 0.873 0.950 0.750 CB 1.271 21 residues pruned to eliminate duplicates Z: 12 15.395 1.913 0.238 0.777 1.000 0.727 CB 1.534 10 residues pruned to eliminate duplicates Z: 20 26.721 1.881 0.888 0.876 1.000 0.789 CB 1.254 20 residues pruned to eliminate duplicates Z: 13 17.239 1.795 0.691 0.918 1.000 0.833 CB 1.156 13 residues pruned to eliminate duplicates Z: 10 8.281 1.778 0.410 0.881 0.778 0.667 CB 1.025 10 residues pruned to eliminate duplicates Z: 20 21.760 1.682 0.970 0.895 0.947 0.737 CB 1.140 20 residues pruned to eliminate duplicates Z: 15 18.776 1.920 0.587 0.880 1.000 0.929 CB 1.194 15 residues pruned to eliminate duplicates Z: 24 24.184 1.805 0.527 0.896 1.000 0.870 CB 1.310 24 residues pruned to eliminate duplicates Z: 16 19.676 1.747 0.845 0.886 0.867 0.533 CB 1.312 Z: 8 11.548 1.810 0.991 0.830 1.000 0.714 CB 0.911 8 residues pruned to eliminate duplicates Z: 16 20.191 1.721 0.923 0.882 0.933 0.467 CB 1.221 16 residues pruned to eliminate duplicates Z: 21 24.861 1.838 0.659 0.892 1.000 0.750 CB 1.310 21 residues pruned to eliminate duplicates Z: 8 12.619 1.928 0.362 0.909 0.857 0.714 CA 1.505 8 residues pruned to eliminate duplicates Z: 22 29.007 1.862 0.905 0.915 1.000 0.762 CB 1.261 22 residues pruned to eliminate duplicates Z: 22 23.803 1.850 0.923 0.889 0.857 0.381 CB 1.226 22 residues pruned to eliminate duplicates Z: 19 19.805 1.890 0.764 0.876 0.889 0.778 CB 1.144 19 residues pruned to eliminate duplicates Z: 26 30.936 1.742 0.936 0.920 1.000 0.680 CB 1.292 30 residues pruned to eliminate duplicates Z: 11 16.761 1.674 0.801 0.873 1.000 0.900 CB 1.280 Z: 22 20.340 1.881 0.285 0.942 1.000 0.952 CB 1.274 22 residues pruned to eliminate duplicates Z: 21 17.651 1.684 0.601 0.904 0.900 0.600 CB 1.158 16 residues pruned to eliminate duplicates Z: 22 24.510 1.838 0.743 0.901 0.952 0.667 CB 1.252 22 residues pruned to eliminate duplicates Z: 41 16.507 1.719 0.500 0.505 0.800 0.575 CB 1.258 32 residues pruned to eliminate duplicates Z: 20 21.407 1.801 1.130 0.920 1.000 0.421 CB 0.901 20 residues pruned to eliminate duplicates 6 1.544 1.517 0.131 0.811 0.800 0.800 CB 0.383 ? Z: 20 18.487 1.723 0.445 0.872 0.947 0.632 CB 1.310 20 residues pruned to eliminate duplicates Z: 19 12.953 1.718 0.573 0.800 0.778 0.500 CB 1.117 19 residues pruned to eliminate duplicates Z: 21 22.959 1.871 0.671 0.871 0.950 0.700 CB 1.261 21 residues pruned to eliminate duplicates Z: 9 10.244 1.712 0.776 0.886 0.875 0.875 CB 0.982 7 residues pruned to eliminate duplicates Z: 24 18.491 1.791 0.240 0.892 1.000 0.870 CB 1.247 24 residues pruned to eliminate duplicates Z: 21 14.194 1.770 0.495 0.545 0.900 0.400 CB 1.276 10 residues pruned to eliminate duplicates Z: 22 21.679 1.813 0.749 0.840 1.000 0.619 CB 1.114 22 residues pruned to eliminate duplicates Z: 19 20.428 1.736 0.586 0.903 1.000 0.667 CB 1.246 23 residues pruned to eliminate duplicates Z: 16 11.840 1.771 0.076 0.873 0.933 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 19 19.282 1.762 0.494 0.923 1.000 0.889 CB 1.214 18 residues pruned to eliminate duplicates Z: 25 23.732 1.751 0.446 0.945 0.958 0.792 CB 1.382 25 residues pruned to eliminate duplicates Z: 22 23.061 1.672 0.941 0.904 0.952 0.714 CB 1.160 22 residues pruned to eliminate duplicates Z: 33 19.896 1.802 0.664 0.742 0.875 0.594 CB 1.080 33 residues pruned to eliminate duplicates Z: 21 26.533 1.822 0.755 0.904 1.000 0.850 CB 1.322 21 residues pruned to eliminate duplicates Z: 11 15.521 1.967 0.783 0.904 1.000 0.800 CB 0.997 11 residues pruned to eliminate duplicates Z: 10 9.000 1.584 0.544 0.869 0.889 0.667 CB 1.008 10 residues pruned to eliminate duplicates Z: 6 2.193 1.632 0.224 0.812 1.000 0.400 CB 0.374 Z: 20 23.260 1.900 0.781 0.871 0.947 0.789 CB 1.214 20 residues pruned to eliminate duplicates Z: 27 14.135 1.762 0.286 0.535 0.808 0.538 CB 1.465 25 residues pruned to eliminate duplicates Z: 21 23.101 1.843 0.753 0.882 0.950 0.750 CB 1.218 21 residues pruned to eliminate duplicates Z: 18 13.038 1.787 0.498 0.773 0.882 0.471 CB 1.051 18 residues pruned to eliminate duplicates Z: 11 12.967 1.777 0.654 0.849 0.900 0.800 CB 1.149 11 residues pruned to eliminate duplicates Z: 23 19.397 1.823 0.297 0.922 0.955 0.864 CB 1.289 23 residues pruned to eliminate duplicates Z: 18 24.001 1.857 0.708 0.900 1.000 0.588 CB 1.311 18 residues pruned to eliminate duplicates Z: 15 9.992 1.784 0.390 0.833 0.786 0.429 CB 1.029 15 residues pruned to eliminate duplicates Z: 26 21.654 1.739 0.422 0.928 0.960 0.840 CB 1.278 26 residues pruned to eliminate duplicates Z: 6 3.690 1.231 0.883 0.602 1.000 0.800 CB 0.646 6 residues pruned to eliminate duplicates Z: 18 18.194 1.755 0.535 0.848 1.000 0.647 CB 1.215 18 residues pruned to eliminate duplicates Z: 10 16.996 1.847 0.617 0.887 1.000 0.889 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 5.196 1.792 0.622 0.675 0.857 0.714 CB 0.671 8 residues pruned to eliminate duplicates Z: 8 9.598 1.596 0.629 0.866 1.000 0.857 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 11.926 1.727 0.525 0.865 1.000 0.429 CA 1.254 8 residues pruned to eliminate duplicates Z: 23 20.631 1.789 0.825 0.919 1.000 0.545 CB 0.949 23 residues pruned to eliminate duplicates Z: 23 17.217 1.739 0.369 0.868 0.955 0.818 CB 1.180 23 residues pruned to eliminate duplicates Z: 10 11.942 1.576 0.707 0.828 0.889 0.667 CB 1.253 12 residues pruned to eliminate duplicates Z: 20 23.498 1.862 0.814 0.857 1.000 0.684 CB 1.176 20 residues pruned to eliminate duplicates Z: 26 28.957 1.727 0.838 0.892 0.960 0.680 CB 1.365 26 residues pruned to eliminate duplicates Z: 19 18.784 1.708 0.662 0.849 0.889 0.556 CB 1.300 19 residues pruned to eliminate duplicates Z: 39 22.907 1.809 0.669 0.719 0.842 0.553 CB 1.199 39 residues pruned to eliminate duplicates Z: 20 18.273 1.799 0.455 0.912 1.000 0.789 CB 1.135 20 residues pruned to eliminate duplicates Z: 10 12.524 1.696 0.369 0.825 1.000 0.667 O 1.357 10 residues pruned to eliminate duplicates Z: 21 19.366 1.725 0.605 0.888 1.000 0.450 CB 1.127 20 residues pruned to eliminate duplicates Z: 19 16.634 1.774 0.612 0.898 0.944 0.389 CB 1.039 19 residues pruned to eliminate duplicates Z: 21 23.114 1.847 0.658 0.881 1.000 0.800 CB 1.222 21 residues pruned to eliminate duplicates Z: 20 15.548 1.700 0.370 0.886 1.000 0.789 CB 1.105 20 residues pruned to eliminate duplicates Z: 20 20.516 1.866 0.713 0.920 1.000 0.737 CB 1.037 20 residues pruned to eliminate duplicates Z: 9 10.152 1.885 0.822 0.891 1.000 0.500 CB 0.751 9 residues pruned to eliminate duplicates Z: 22 18.978 1.884 0.669 0.909 0.857 0.429 CB 1.091 22 residues pruned to eliminate duplicates Z: 23 26.478 1.728 0.817 0.921 0.955 0.773 CB 1.326 23 residues pruned to eliminate duplicates Z: 11 6.602 1.441 0.380 0.761 1.000 0.700 CB 0.832 11 residues pruned to eliminate duplicates Z: 18 21.596 1.715 0.826 0.878 1.000 0.706 CB 1.213 17 residues pruned to eliminate duplicates Z: 16 16.432 1.851 0.462 0.853 0.933 0.867 CB 1.241 16 residues pruned to eliminate duplicates Z: 9 8.865 1.670 0.479 0.828 0.875 0.750 CA 1.093 9 residues pruned to eliminate duplicates 6 1.898 1.450 0.156 0.296 0.600 0.600 O 1.061 ? Z: 20 18.189 1.840 0.340 0.882 1.000 0.895 CB 1.224 20 residues pruned to eliminate duplicates Z: 21 26.846 1.882 0.613 0.894 1.000 0.900 CB 1.418 21 residues pruned to eliminate duplicates Z: 7 3.300 1.452 0.342 0.436 0.833 0.833 CB 0.887 Z: 20 13.419 1.779 0.633 0.892 0.842 0.474 CB 0.903 20 residues pruned to eliminate duplicates Z: 22 33.017 1.877 1.117 0.908 1.000 0.429 CB 1.288 22 residues pruned to eliminate duplicates Z: 14 20.370 1.771 0.902 0.893 1.000 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 30 22.258 1.807 0.788 0.713 0.931 0.483 CB 1.133 25 residues pruned to eliminate duplicates Z: 10 7.370 1.706 0.437 0.852 0.778 0.667 CB 0.953 10 residues pruned to eliminate duplicates Z: 11 10.070 1.755 0.801 0.471 0.900 0.500 CB 1.153 11 residues pruned to eliminate duplicates Z: 19 22.482 1.733 0.662 0.905 1.000 1.000 CB 1.309 20 residues pruned to eliminate duplicates Z: 8 3.306 1.389 0.683 0.451 0.571 0.429 CB 0.984 8 residues pruned to eliminate duplicates Z: 7 3.883 1.473 0.116 0.583 0.833 0.500 N 1.068 Z: 13 14.802 1.699 0.770 0.712 0.917 0.667 CB 1.279 11 residues pruned to eliminate duplicates Z: 21 19.934 1.885 0.667 0.894 0.950 0.650 CB 1.071 21 residues pruned to eliminate duplicates Z: 20 14.981 1.700 0.636 0.788 0.895 0.579 CB 1.072 20 residues pruned to eliminate duplicates Z: 6 3.663 1.441 0.165 0.558 1.000 0.600 N 0.922 7 1.173 1.195 0.530 0.387 0.500 0.500 CB 0.591 ? Z: 22 28.960 1.870 0.832 0.905 1.000 0.714 CB 1.313 22 residues pruned to eliminate duplicates Z: 21 19.338 1.817 0.611 0.832 0.950 0.550 CB 1.168 21 residues pruned to eliminate duplicates Z: 21 17.984 1.651 0.457 0.859 0.950 0.850 CA 1.295 18 residues pruned to eliminate duplicates Z: 7 3.920 1.681 0.086 0.465 0.833 0.667 CB 1.090 7 residues pruned to eliminate duplicates Z: 22 18.757 1.684 0.396 0.913 1.000 0.905 CB 1.233 22 residues pruned to eliminate duplicates Z: 22 26.755 1.862 0.741 0.891 1.000 0.714 CB 1.294 22 residues pruned to eliminate duplicates Z: 23 13.556 1.800 0.765 0.569 0.727 0.500 CB 1.170 23 residues pruned to eliminate duplicates Z: 9 10.856 1.527 0.573 0.776 1.000 0.500 CA 1.253 9 residues pruned to eliminate duplicates Z: 16 19.665 1.835 0.663 0.872 1.000 0.800 CB 1.213 16 residues pruned to eliminate duplicates Z: 20 24.972 1.860 0.839 0.844 1.000 0.737 CB 1.247 20 residues pruned to eliminate duplicates Z: 14 17.931 1.862 0.686 0.905 0.923 0.769 CB 1.222 14 residues pruned to eliminate duplicates Z: 20 19.635 1.756 0.478 0.876 0.947 0.632 CB 1.332 21 residues pruned to eliminate duplicates Z: 10 13.803 1.618 0.727 0.866 0.889 0.556 N 1.356 11 residues pruned to eliminate duplicates Z: 23 20.033 1.661 0.515 0.868 1.000 0.773 CB 1.240 23 residues pruned to eliminate duplicates Z: 9 8.099 1.619 0.238 0.734 1.000 0.750 CB 1.158 9 residues pruned to eliminate duplicates Z: 19 16.318 1.731 0.446 0.904 1.000 0.722 CB 1.094 19 residues pruned to eliminate duplicates Z: 22 26.397 1.861 0.859 0.879 0.952 0.571 CB 1.267 22 residues pruned to eliminate duplicates Z: 22 30.100 1.785 1.001 0.899 1.000 0.762 CB 1.314 22 residues pruned to eliminate duplicates Z: 24 19.317 1.676 0.257 0.941 1.000 1.000 CB 1.327 24 residues pruned to eliminate duplicates Z: 9 9.819 1.806 0.808 0.691 0.750 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 10 10.393 1.687 0.306 0.793 1.000 0.889 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 6.176 1.737 0.551 0.409 1.000 0.600 CB 1.127 Z: 12 12.885 1.733 0.669 0.815 1.000 0.545 CB 1.021 12 residues pruned to eliminate duplicates Z: 19 18.746 1.806 0.622 0.902 0.889 0.611 CB 1.210 20 residues pruned to eliminate duplicates Z: 20 13.227 1.736 0.635 0.540 0.842 0.474 CB 1.221 20 residues pruned to eliminate duplicates Z: 16 5.485 1.601 0.432 0.387 0.733 0.200 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 7.999 1.623 0.577 0.841 1.000 1.000 CB 0.881 8 residues pruned to eliminate duplicates Z: 20 16.275 1.661 0.592 0.874 0.895 0.526 CB 1.149 20 residues pruned to eliminate duplicates Z: 21 23.307 1.880 0.664 0.895 1.000 0.800 CB 1.194 21 residues pruned to eliminate duplicates Z: 24 19.291 1.656 0.480 0.870 0.957 0.696 CA 1.253 24 residues pruned to eliminate duplicates Z: 10 9.417 1.696 0.366 0.758 0.889 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 12 8.599 1.628 0.336 0.775 0.909 0.545 CB 1.029 12 residues pruned to eliminate duplicates Z: 16 13.619 1.635 0.267 0.834 0.933 0.333 CB 1.363 16 residues pruned to eliminate duplicates Z: 19 14.308 1.771 0.383 0.820 0.889 0.500 CB 1.173 19 residues pruned to eliminate duplicates Z: 6 4.644 1.396 0.785 0.491 0.800 0.400 CB 1.052 6 residues pruned to eliminate duplicates Z: 21 23.169 1.863 0.772 0.895 0.950 0.800 CB 1.184 21 residues pruned to eliminate duplicates Z: 7 7.388 1.732 0.483 0.841 0.833 0.833 CB 1.051 Z: 9 10.809 1.698 0.448 0.812 1.000 1.000 CB 1.185 9 residues pruned to eliminate duplicates Z: 16 14.206 1.618 0.781 0.845 0.800 0.467 CB 1.183 15 residues pruned to eliminate duplicates Z: 12 19.827 1.775 0.954 0.890 1.000 1.000 CB 1.240 12 residues pruned to eliminate duplicates Z: 20 17.399 1.851 0.992 0.822 0.737 0.474 CB 1.111 20 residues pruned to eliminate duplicates Z: 18 24.334 1.805 0.749 0.875 1.000 0.706 CB 1.359 18 residues pruned to eliminate duplicates Z: 11 13.684 1.656 0.501 0.843 1.000 0.900 O 1.297 11 residues pruned to eliminate duplicates Z: 9 2.407 1.350 0.288 0.241 0.625 0.250 CB 1.056 Z: 19 8.681 1.614 0.604 0.426 0.944 0.611 CB 0.904 23 residues pruned to eliminate duplicates Z: 10 11.066 1.729 0.659 0.851 0.889 0.667 CA 1.071 10 residues pruned to eliminate duplicates Z: 13 10.801 1.790 0.780 0.747 0.667 0.250 CB 1.177 13 residues pruned to eliminate duplicates Z: 15 11.543 1.712 0.578 0.715 0.786 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 9 3.147 1.370 0.374 0.362 1.000 0.250 CB 0.686 Z: 12 9.501 1.732 0.276 0.589 1.000 0.364 CB 1.189 12 residues pruned to eliminate duplicates Z: 9 2.584 1.476 0.216 0.187 0.750 0.250 CB 0.987 Z: 15 21.263 1.911 0.786 0.859 1.000 0.786 CB 1.225 15 residues pruned to eliminate duplicates Z: 12 11.031 1.641 0.772 0.881 1.000 0.909 CB 0.829 12 residues pruned to eliminate duplicates Z: 19 21.079 1.905 0.699 0.876 0.889 0.667 CB 1.255 19 residues pruned to eliminate duplicates Z: 11 10.202 1.605 0.241 0.897 1.000 1.000 CB 1.160 11 residues pruned to eliminate duplicates Z: 26 23.455 1.780 0.796 0.897 0.960 0.680 CB 1.095 26 residues pruned to eliminate duplicates Z: 11 11.307 1.517 0.599 0.786 1.000 0.700 O 1.146 11 residues pruned to eliminate duplicates Z: 11 6.665 1.627 0.139 0.565 0.800 0.800 CB 1.334 Z: 16 7.567 1.605 0.448 0.505 0.867 0.533 CB 0.966 16 residues pruned to eliminate duplicates Z: 10 8.070 1.864 0.653 0.613 0.778 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 15 15.056 1.688 0.614 0.701 0.929 0.786 CB 1.324 15 residues pruned to eliminate duplicates Z: 11 13.844 1.617 0.550 0.860 1.000 1.000 O 1.285 11 residues pruned to eliminate duplicates Z: 11 8.733 1.663 0.226 0.816 0.900 0.600 CB 1.143 11 residues pruned to eliminate duplicates Z: 9 4.635 1.431 0.457 0.324 0.875 0.625 CA 1.090 Z: 20 21.726 1.868 0.705 0.882 0.895 0.526 CB 1.266 20 residues pruned to eliminate duplicates Z: 10 11.156 1.869 0.486 0.889 0.889 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 11 8.520 1.726 0.314 0.872 1.000 0.900 CB 0.866 11 residues pruned to eliminate duplicates Z: 6 2.035 1.449 0.257 0.448 0.600 0.400 CB 0.878 Z: 12 8.300 1.721 0.245 0.486 0.909 0.545 CA 1.303 12 residues pruned to eliminate duplicates 6 1.790 1.401 -0.105 0.291 0.800 0.600 O 1.009 ? Z: 12 8.006 1.707 0.126 0.790 1.000 0.636 CB 0.974 12 residues pruned to eliminate duplicates Z: 9 4.540 1.424 0.503 0.510 0.750 0.375 N 0.990 Z: 6 9.011 1.712 0.775 0.843 1.000 0.600 CB 0.987 6 residues pruned to eliminate duplicates 235 residues left after pruning, divided into chains as follows: A: 67 B: 10 C: 19 D: 22 E: 24 F: 44 G: 17 H: 25 I: 7 CC for partial structure against native data = 32.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.422, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.614, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1101 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 23.773 1.895 0.608 0.872 1.000 0.762 CA 1.241 B: 22 35.586 2.017 0.717 0.896 1.000 0.762 CB 1.606 C: 34 35.043 2.046 0.672 0.763 0.939 0.515 CB 1.504 22 residues pruned to eliminate duplicates D: 24 20.457 1.894 0.479 0.813 1.000 0.652 CA 1.160 23 residues pruned to eliminate duplicates E: 20 38.733 2.087 0.817 0.894 1.000 0.632 CB 1.680 20 residues pruned to eliminate duplicates F: 18 22.892 1.913 0.507 0.913 1.000 0.765 CA 1.363 G: 20 24.667 2.029 0.643 0.840 0.947 0.789 CB 1.337 H: 26 24.800 1.931 0.435 0.894 0.960 0.800 CB 1.338 I: 23 35.967 1.947 0.957 0.910 0.955 0.409 CB 1.495 23 residues pruned to eliminate duplicates J: 19 21.354 1.891 0.439 0.873 0.944 0.611 CB 1.426 19 residues pruned to eliminate duplicates K: 36 34.763 2.027 0.648 0.779 0.943 0.657 CB 1.458 35 residues pruned to eliminate duplicates L: 26 26.098 1.905 0.455 0.916 1.000 0.680 CB 1.329 26 residues pruned to eliminate duplicates M: 18 34.517 2.096 0.969 0.903 0.941 0.294 CB 1.537 18 residues pruned to eliminate duplicates N: 26 25.565 1.925 0.416 0.917 1.000 0.840 CB 1.324 26 residues pruned to eliminate duplicates O: 15 15.823 1.905 0.705 0.945 1.000 0.786 CB 0.901 P: 25 18.098 1.911 0.738 0.725 0.792 0.542 CB 1.147 14 residues pruned to eliminate duplicates Q: 27 26.262 1.987 0.931 0.770 0.962 0.346 CB 1.099 26 residues pruned to eliminate duplicates R: 19 18.653 2.041 0.216 0.842 0.944 0.778 CB 1.398 19 residues pruned to eliminate duplicates S: 22 15.293 1.695 0.233 0.841 1.000 0.714 CA 1.191 T: 21 18.312 1.927 0.458 0.811 0.900 0.500 CB 1.235 21 residues pruned to eliminate duplicates U: 13 12.015 1.479 1.030 0.743 0.917 0.667 O 1.014 13 residues pruned to eliminate duplicates V: 7 9.450 1.867 0.469 0.833 0.667 0.667 CA 1.583 7 residues pruned to eliminate duplicates W: 11 14.006 2.022 0.709 0.520 0.800 0.600 CB 1.571 11 residues pruned to eliminate duplicates X: 13 21.685 1.914 0.722 0.797 1.000 0.417 CB 1.464 13 residues pruned to eliminate duplicates Y: 25 29.559 1.840 0.771 0.920 0.958 0.875 CB 1.361 16 residues pruned to eliminate duplicates Z: 18 26.582 2.102 0.535 0.858 1.000 0.529 CB 1.471 18 residues pruned to eliminate duplicates Z: 14 16.013 1.857 0.767 0.923 0.923 0.846 CB 1.030 14 residues pruned to eliminate duplicates Z: 18 19.895 1.901 0.683 0.914 1.000 0.647 CB 1.066 18 residues pruned to eliminate duplicates Z: 20 24.829 1.961 0.599 0.829 1.000 0.684 CB 1.367 19 residues pruned to eliminate duplicates Z: 11 13.579 1.979 0.090 0.840 1.000 0.900 CB 1.485 11 residues pruned to eliminate duplicates Z: 26 23.632 1.890 0.658 0.905 0.960 0.200 CB 1.119 26 residues pruned to eliminate duplicates Z: 15 14.090 1.674 0.843 0.897 0.929 0.786 CB 0.941 15 residues pruned to eliminate duplicates Z: 23 35.058 2.017 0.706 0.921 1.000 0.864 CB 1.529 22 residues pruned to eliminate duplicates Z: 23 37.423 1.963 0.832 0.923 1.000 0.727 CB 1.560 24 residues pruned to eliminate duplicates Z: 14 16.943 1.847 0.311 0.893 1.000 1.000 CA 1.393 14 residues pruned to eliminate duplicates Z: 11 14.533 1.845 0.578 0.805 0.900 0.600 CB 1.344 7 residues pruned to eliminate duplicates Z: 21 40.167 2.042 0.970 0.910 1.000 0.400 CB 1.583 21 residues pruned to eliminate duplicates Z: 16 14.450 1.938 0.254 0.906 0.933 0.933 CA 1.170 16 residues pruned to eliminate duplicates Z: 21 33.283 2.017 0.791 0.918 1.000 0.500 CB 1.453 21 residues pruned to eliminate duplicates Z: 21 19.683 1.882 0.532 0.837 1.000 0.850 CB 1.142 21 residues pruned to eliminate duplicates Z: 26 24.980 1.850 0.458 0.896 0.960 0.800 CA 1.383 26 residues pruned to eliminate duplicates Z: 19 23.442 2.048 0.404 0.853 1.000 0.722 CB 1.420 19 residues pruned to eliminate duplicates Z: 24 22.522 1.888 0.270 0.929 1.000 1.000 CA 1.370 24 residues pruned to eliminate duplicates Z: 7 9.421 1.818 0.368 0.858 1.000 0.500 CA 1.139 7 residues pruned to eliminate duplicates Z: 9 10.712 1.867 0.497 0.830 0.750 0.625 CA 1.358 9 residues pruned to eliminate duplicates Z: 18 23.523 1.938 0.561 0.923 0.941 0.824 CB 1.408 18 residues pruned to eliminate duplicates Z: 7 5.059 1.861 0.622 0.219 0.667 0.667 CA 1.428 Z: 20 24.337 1.987 0.478 0.882 0.947 0.737 CB 1.452 20 residues pruned to eliminate duplicates Z: 25 21.605 1.899 0.294 0.884 0.958 0.667 CB 1.352 25 residues pruned to eliminate duplicates Z: 26 20.760 1.836 0.201 0.917 1.000 0.800 CB 1.329 26 residues pruned to eliminate duplicates Z: 22 25.646 1.910 0.494 0.858 1.000 0.905 CA 1.444 22 residues pruned to eliminate duplicates Z: 10 14.895 1.616 0.585 0.821 1.000 0.667 CB 1.468 10 residues pruned to eliminate duplicates Z: 13 20.135 1.880 0.941 0.890 1.000 0.667 CB 1.146 13 residues pruned to eliminate duplicates Z: 9 15.253 1.812 0.678 0.880 1.000 0.875 CA 1.286 9 residues pruned to eliminate duplicates Z: 22 40.713 2.055 0.965 0.914 1.000 0.619 CB 1.557 22 residues pruned to eliminate duplicates Z: 22 36.655 2.030 0.840 0.898 1.000 0.667 CB 1.532 22 residues pruned to eliminate duplicates Z: 11 9.631 1.840 0.357 0.869 0.900 0.600 CB 0.990 11 residues pruned to eliminate duplicates Z: 23 23.473 1.896 0.666 0.873 1.000 0.818 CA 1.154 23 residues pruned to eliminate duplicates Z: 9 7.909 1.731 0.195 0.727 0.875 0.875 CB 1.259 Z: 33 34.935 2.027 0.723 0.761 0.938 0.594 CB 1.495 33 residues pruned to eliminate duplicates Z: 24 20.548 1.839 0.323 0.897 1.000 0.870 CA 1.262 24 residues pruned to eliminate duplicates Z: 19 16.282 2.003 0.209 0.809 0.944 0.722 CB 1.282 19 residues pruned to eliminate duplicates Z: 9 8.435 1.762 0.198 0.783 0.875 0.875 CA 1.258 9 residues pruned to eliminate duplicates Z: 11 12.427 1.765 0.580 0.869 0.800 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 12.075 1.777 0.358 0.833 1.000 0.750 CB 1.328 Z: 22 22.150 1.866 0.589 0.924 1.000 0.762 CB 1.145 20 residues pruned to eliminate duplicates 6 1.791 1.557 0.179 0.461 0.600 0.400 CB 0.757 ? Z: 20 13.577 1.740 0.445 0.888 0.842 0.368 CB 1.060 9 residues pruned to eliminate duplicates Z: 20 19.954 2.030 0.361 0.818 0.895 0.737 CB 1.405 21 residues pruned to eliminate duplicates Z: 15 24.183 2.050 0.563 0.796 1.000 0.786 CB 1.557 15 residues pruned to eliminate duplicates Z: 18 22.797 1.765 0.617 0.901 0.941 0.824 CA 1.469 18 residues pruned to eliminate duplicates Z: 19 23.592 2.073 0.481 0.884 1.000 0.722 CB 1.308 19 residues pruned to eliminate duplicates Z: 33 31.984 1.783 0.892 0.901 0.938 0.594 CB 1.276 40 residues pruned to eliminate duplicates Z: 8 10.055 1.863 0.343 0.870 1.000 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 13.274 1.691 1.003 0.832 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 8 8.223 1.823 0.141 0.775 0.857 0.857 CB 1.367 8 residues pruned to eliminate duplicates Z: 14 14.345 1.818 0.374 0.801 1.000 0.615 CA 1.225 14 residues pruned to eliminate duplicates Z: 10 12.745 2.093 0.399 0.921 1.000 1.000 CB 1.021 10 residues pruned to eliminate duplicates Z: 18 23.880 1.968 0.691 0.918 0.882 0.824 CB 1.391 18 residues pruned to eliminate duplicates Z: 23 37.290 1.948 0.898 0.903 1.000 0.682 CB 1.532 23 residues pruned to eliminate duplicates Z: 22 26.470 1.829 0.780 0.927 0.905 0.381 CB 1.374 22 residues pruned to eliminate duplicates Z: 8 7.135 1.643 0.389 0.898 0.857 0.857 CB 0.986 Z: 14 19.984 1.870 0.722 0.870 0.923 0.615 CA 1.361 14 residues pruned to eliminate duplicates Z: 20 16.536 1.771 0.493 0.908 0.895 0.316 CB 1.139 20 residues pruned to eliminate duplicates Z: 10 15.902 1.825 0.647 0.899 1.000 0.333 CB 1.260 9 residues pruned to eliminate duplicates Z: 34 38.080 2.039 0.719 0.785 0.970 0.727 CB 1.518 34 residues pruned to eliminate duplicates Z: 18 15.643 1.922 0.584 0.923 0.941 0.882 CB 0.930 18 residues pruned to eliminate duplicates Z: 11 14.607 1.793 0.567 0.831 0.900 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 17 17.743 1.757 0.464 0.898 1.000 0.500 CB 1.234 17 residues pruned to eliminate duplicates Z: 34 23.016 1.885 0.804 0.642 0.939 0.485 CB 1.098 34 residues pruned to eliminate duplicates Z: 11 10.825 1.688 0.457 0.870 0.900 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 21 26.510 2.003 0.770 0.877 0.900 0.200 CB 1.350 21 residues pruned to eliminate duplicates Z: 26 25.309 1.900 0.380 0.908 1.000 0.880 CB 1.371 26 residues pruned to eliminate duplicates Z: 18 15.737 1.887 0.192 0.886 1.000 0.824 CA 1.225 18 residues pruned to eliminate duplicates Z: 20 37.289 2.077 0.906 0.931 0.947 0.474 CB 1.594 20 residues pruned to eliminate duplicates Z: 21 23.256 1.969 0.636 0.785 0.950 0.750 CB 1.322 22 residues pruned to eliminate duplicates Z: 7 7.323 1.806 0.364 0.694 0.833 0.500 CA 1.220 7 residues pruned to eliminate duplicates Z: 13 13.127 1.675 0.430 0.850 0.917 0.500 CB 1.278 13 residues pruned to eliminate duplicates Z: 17 14.565 1.885 1.026 0.839 0.875 0.312 CB 0.814 17 residues pruned to eliminate duplicates Z: 18 11.253 1.907 0.335 0.481 0.882 0.647 CB 1.238 18 residues pruned to eliminate duplicates Z: 22 23.176 1.960 0.716 0.801 0.905 0.619 CB 1.278 22 residues pruned to eliminate duplicates Z: 22 30.309 1.978 0.528 0.915 1.000 0.905 CA 1.547 22 residues pruned to eliminate duplicates Z: 6 3.856 1.815 0.474 0.778 0.600 0.600 CB 0.841 6 residues pruned to eliminate duplicates Z: 13 13.923 1.747 0.530 0.812 0.917 0.750 CA 1.250 13 residues pruned to eliminate duplicates Z: 8 14.867 1.900 0.407 0.880 1.000 0.714 CA 1.524 8 residues pruned to eliminate duplicates Z: 25 25.156 1.929 0.512 0.915 0.958 0.792 CB 1.298 25 residues pruned to eliminate duplicates Z: 20 20.204 1.984 0.472 0.858 0.895 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 14 22.064 1.942 0.781 0.930 0.923 0.462 CA 1.341 14 residues pruned to eliminate duplicates Z: 6 2.829 1.358 -0.079 0.572 1.000 0.600 N 0.945 Z: 20 14.666 1.782 0.340 0.907 0.947 0.684 CB 1.057 19 residues pruned to eliminate duplicates Z: 21 23.204 1.955 0.842 0.828 0.900 0.400 CB 1.205 21 residues pruned to eliminate duplicates Z: 23 26.554 1.912 0.755 0.886 1.000 0.773 CA 1.217 22 residues pruned to eliminate duplicates Z: 19 24.724 1.966 0.962 0.853 0.778 0.500 CB 1.435 19 residues pruned to eliminate duplicates Z: 22 26.029 1.951 0.742 0.843 0.952 0.571 CA 1.307 22 residues pruned to eliminate duplicates Z: 16 14.255 1.770 0.739 0.860 0.867 0.533 CB 1.014 16 residues pruned to eliminate duplicates Z: 21 29.498 1.833 1.007 0.914 0.950 0.550 CB 1.336 21 residues pruned to eliminate duplicates Z: 24 21.342 1.932 0.645 0.882 0.913 0.522 CB 1.110 24 residues pruned to eliminate duplicates Z: 28 23.561 1.792 0.673 0.808 0.926 0.630 CA 1.249 23 residues pruned to eliminate duplicates Z: 20 12.551 1.699 0.298 0.853 1.000 0.684 CB 0.965 21 residues pruned to eliminate duplicates Z: 21 27.547 2.026 0.815 0.855 0.950 0.650 CA 1.301 21 residues pruned to eliminate duplicates Z: 10 11.886 1.748 0.588 0.794 0.889 0.667 CB 1.242 10 residues pruned to eliminate duplicates Z: 7 10.364 2.013 0.434 0.848 0.833 0.667 CB 1.305 7 residues pruned to eliminate duplicates Z: 9 9.035 1.695 0.361 0.834 0.875 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 2.891 1.411 0.310 0.391 0.750 0.500 CB 0.828 Z: 25 28.739 1.859 0.605 0.923 0.917 0.667 CB 1.507 25 residues pruned to eliminate duplicates Z: 11 13.848 1.969 0.495 0.564 1.000 0.500 CB 1.398 11 residues pruned to eliminate duplicates Z: 27 30.513 1.964 0.867 0.821 0.962 0.692 CB 1.285 27 residues pruned to eliminate duplicates Z: 20 16.137 1.714 0.425 0.891 0.947 0.895 CA 1.150 20 residues pruned to eliminate duplicates Z: 14 14.765 1.885 0.303 0.910 1.000 0.538 CB 1.182 14 residues pruned to eliminate duplicates Z: 20 17.593 1.755 0.423 0.860 1.000 0.579 CB 1.188 20 residues pruned to eliminate duplicates Z: 23 23.648 1.857 0.434 0.896 0.955 0.682 CA 1.420 24 residues pruned to eliminate duplicates Z: 20 20.638 1.905 0.490 0.890 1.000 0.789 CB 1.200 20 residues pruned to eliminate duplicates Z: 24 25.334 1.839 0.579 0.904 1.000 0.435 CB 1.296 24 residues pruned to eliminate duplicates Z: 15 10.963 1.757 0.319 0.608 0.857 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 13 15.240 1.835 0.553 0.611 0.917 0.750 CB 1.516 12 residues pruned to eliminate duplicates Z: 19 17.240 1.787 0.334 0.900 1.000 0.778 CB 1.217 19 residues pruned to eliminate duplicates Z: 20 19.104 1.862 0.600 0.898 1.000 0.842 CB 1.052 20 residues pruned to eliminate duplicates Z: 22 23.637 1.894 0.665 0.877 0.952 0.524 CB 1.247 22 residues pruned to eliminate duplicates Z: 22 23.711 1.919 0.668 0.878 0.952 0.619 CB 1.232 22 residues pruned to eliminate duplicates Z: 17 20.572 2.034 0.422 0.877 1.000 0.750 CB 1.291 17 residues pruned to eliminate duplicates Z: 6 2.676 1.499 0.183 0.421 0.800 0.400 N 0.916 Z: 7 2.931 1.542 0.167 0.441 0.833 0.500 CB 0.848 Z: 8 8.064 1.723 0.369 0.814 1.000 1.000 CA 0.984 Z: 21 23.406 1.927 0.441 0.866 0.950 0.800 CB 1.453 21 residues pruned to eliminate duplicates Z: 24 14.736 1.736 0.589 0.480 0.870 0.217 CB 1.308 24 residues pruned to eliminate duplicates Z: 7 3.684 1.431 0.502 0.375 0.833 0.500 C 0.960 Z: 7 3.969 1.553 0.553 0.410 1.000 0.500 CB 0.739 Z: 47 37.249 1.906 0.616 0.802 0.935 0.522 CA 1.464 47 residues pruned to eliminate duplicates Z: 16 16.073 1.824 0.753 0.737 0.867 0.333 CB 1.211 16 residues pruned to eliminate duplicates Z: 13 20.012 1.930 0.470 0.870 1.000 0.667 CA 1.486 13 residues pruned to eliminate duplicates Z: 21 24.858 1.962 0.498 0.858 0.950 0.900 CB 1.466 20 residues pruned to eliminate duplicates Z: 16 12.871 1.764 0.417 0.698 0.867 0.733 CA 1.281 16 residues pruned to eliminate duplicates Z: 22 24.735 1.955 0.829 0.819 0.905 0.476 CA 1.264 30 residues pruned to eliminate duplicates Z: 21 17.571 1.723 0.327 0.886 1.000 0.800 CB 1.239 21 residues pruned to eliminate duplicates Z: 20 19.326 2.026 0.510 0.840 0.895 0.684 CB 1.210 20 residues pruned to eliminate duplicates Z: 11 13.505 1.824 0.388 0.836 0.900 0.500 CB 1.404 11 residues pruned to eliminate duplicates Z: 30 19.255 1.909 0.447 0.615 0.897 0.552 CB 1.295 36 residues pruned to eliminate duplicates Z: 19 20.351 1.901 0.704 0.912 1.000 0.778 CB 1.049 19 residues pruned to eliminate duplicates Z: 21 15.304 1.691 0.325 0.894 1.000 0.800 CA 1.095 21 residues pruned to eliminate duplicates Z: 14 15.408 1.934 0.385 0.941 1.000 1.000 CB 1.107 14 residues pruned to eliminate duplicates Z: 9 5.102 1.742 0.698 0.765 0.750 0.375 CB 0.643 9 residues pruned to eliminate duplicates Z: 10 15.288 1.657 0.906 0.759 1.000 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 26 26.388 1.808 0.583 0.891 0.960 0.640 CB 1.381 26 residues pruned to eliminate duplicates 7 1.450 1.772 -0.135 0.728 1.000 0.667 CB 0.315 ? Z: 31 24.693 1.815 0.509 0.869 0.900 0.733 CB 1.336 31 residues pruned to eliminate duplicates Z: 15 10.199 1.759 0.063 0.876 1.000 0.929 CA 1.060 15 residues pruned to eliminate duplicates Z: 20 18.119 1.750 0.569 0.873 0.947 0.684 CB 1.164 20 residues pruned to eliminate duplicates Z: 7 3.433 1.418 0.436 0.385 0.667 0.333 CA 1.166 Z: 22 34.888 2.011 0.737 0.887 1.000 0.857 CA 1.571 22 residues pruned to eliminate duplicates Z: 24 23.683 1.968 0.613 0.917 0.913 0.609 CB 1.203 24 residues pruned to eliminate duplicates Z: 8 8.895 1.924 0.765 0.798 0.857 0.286 CB 0.890 8 residues pruned to eliminate duplicates Z: 14 9.926 1.684 0.442 0.782 0.769 0.615 CB 1.150 14 residues pruned to eliminate duplicates Z: 17 19.297 1.997 0.354 0.928 0.938 0.812 CA 1.333 17 residues pruned to eliminate duplicates Z: 16 7.204 1.686 0.272 0.389 0.800 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 6 3.839 1.371 0.352 0.603 0.800 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 15 9.779 1.720 0.123 0.796 1.000 0.857 CA 1.044 15 residues pruned to eliminate duplicates Z: 13 14.456 1.771 0.514 0.848 0.917 0.583 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 11.814 1.899 0.584 0.618 0.900 0.700 CA 1.235 11 residues pruned to eliminate duplicates Z: 20 27.492 1.957 0.654 0.869 1.000 0.737 CB 1.423 20 residues pruned to eliminate duplicates Z: 15 15.417 1.836 0.921 0.904 0.857 0.643 CB 0.970 15 residues pruned to eliminate duplicates Z: 9 8.984 1.754 0.370 0.661 0.875 0.625 CA 1.302 9 residues pruned to eliminate duplicates Z: 8 9.692 1.770 0.673 0.788 0.857 0.714 CB 1.120 8 residues pruned to eliminate duplicates Z: 19 17.838 1.913 0.724 0.909 0.944 0.722 CB 0.958 19 residues pruned to eliminate duplicates Z: 9 9.533 1.736 0.118 0.748 0.875 0.750 CA 1.590 9 residues pruned to eliminate duplicates Z: 15 14.645 1.819 0.412 0.629 0.929 0.786 CA 1.454 12 residues pruned to eliminate duplicates Z: 6 3.460 1.365 0.578 0.587 0.800 0.400 CB 0.826 Z: 21 18.827 1.851 0.612 0.892 1.000 0.700 CB 1.013 21 residues pruned to eliminate duplicates Z: 6 3.197 1.439 0.029 0.628 0.800 0.600 C 1.070 Z: 11 9.248 1.891 0.550 0.783 0.700 0.500 CA 1.111 11 residues pruned to eliminate duplicates Z: 18 13.641 1.760 0.166 0.875 1.000 0.882 CA 1.172 18 residues pruned to eliminate duplicates Z: 11 16.498 1.768 0.503 0.897 1.000 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 26 22.292 1.879 0.669 0.860 0.920 0.520 CB 1.136 26 residues pruned to eliminate duplicates Z: 14 17.193 1.805 0.665 0.909 0.923 0.769 CB 1.220 14 residues pruned to eliminate duplicates Z: 9 9.203 1.775 0.701 0.736 0.875 0.875 CB 0.996 9 residues pruned to eliminate duplicates Z: 11 7.082 1.710 0.493 0.665 0.800 0.400 CB 0.941 11 residues pruned to eliminate duplicates Z: 15 18.183 1.981 0.925 0.849 0.929 0.286 CB 1.018 15 residues pruned to eliminate duplicates Z: 18 19.246 1.983 0.625 0.852 0.941 0.765 CA 1.139 18 residues pruned to eliminate duplicates Z: 7 8.570 1.461 0.953 0.792 1.000 1.000 CB 0.949 Z: 25 40.641 1.906 1.030 0.941 0.958 0.583 CB 1.553 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 23.921 2.019 0.608 0.914 0.933 0.800 CA 1.442 16 residues pruned to eliminate duplicates Z: 22 27.391 1.996 0.522 0.834 1.000 0.762 CA 1.475 22 residues pruned to eliminate duplicates Z: 33 37.773 2.061 0.716 0.794 0.938 0.750 CB 1.556 33 residues pruned to eliminate duplicates Z: 38 30.540 2.030 0.447 0.729 0.919 0.676 CB 1.513 39 residues pruned to eliminate duplicates Z: 22 39.322 2.028 0.935 0.910 1.000 0.714 CB 1.550 22 residues pruned to eliminate duplicates Z: 21 33.915 2.065 0.852 0.910 0.950 0.750 CB 1.480 21 residues pruned to eliminate duplicates Z: 36 36.113 2.049 0.568 0.765 0.971 0.686 CB 1.546 36 residues pruned to eliminate duplicates Z: 24 28.798 1.950 0.758 0.837 0.913 0.739 CB 1.435 24 residues pruned to eliminate duplicates Z: 35 37.386 2.059 0.608 0.755 0.971 0.676 CB 1.590 35 residues pruned to eliminate duplicates Z: 36 35.078 2.049 0.561 0.751 0.943 0.829 CB 1.572 36 residues pruned to eliminate duplicates Z: 21 39.349 2.072 0.901 0.901 1.000 0.700 CB 1.595 21 residues pruned to eliminate duplicates Z: 37 34.906 2.047 0.561 0.747 0.944 0.778 CB 1.547 37 residues pruned to eliminate duplicates Z: 33 26.307 1.989 0.582 0.675 0.906 0.656 CB 1.388 33 residues pruned to eliminate duplicates Z: 23 33.753 2.059 0.866 0.875 0.909 0.636 CB 1.499 23 residues pruned to eliminate duplicates Z: 35 36.947 2.035 0.798 0.767 0.971 0.676 CB 1.408 35 residues pruned to eliminate duplicates Z: 33 37.212 2.063 0.707 0.772 0.969 0.531 CB 1.516 33 residues pruned to eliminate duplicates Z: 34 34.552 2.041 0.705 0.750 0.970 0.515 CB 1.425 34 residues pruned to eliminate duplicates Z: 35 31.099 2.020 0.531 0.757 0.941 0.618 CB 1.458 35 residues pruned to eliminate duplicates Z: 21 34.629 2.069 0.851 0.936 0.950 0.650 CB 1.482 21 residues pruned to eliminate duplicates Z: 35 41.845 2.042 0.790 0.779 1.000 0.529 CB 1.535 35 residues pruned to eliminate duplicates Z: 41 30.284 1.955 0.589 0.642 0.950 0.600 CB 1.421 41 residues pruned to eliminate duplicates Z: 35 35.020 2.032 0.697 0.734 0.971 0.618 CB 1.453 35 residues pruned to eliminate duplicates Z: 37 35.170 2.038 0.639 0.724 0.944 0.583 CB 1.519 37 residues pruned to eliminate duplicates Z: 10 11.081 1.757 0.569 0.734 0.889 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 35 33.684 2.032 0.756 0.722 0.941 0.412 CB 1.409 35 residues pruned to eliminate duplicates Z: 33 32.079 2.029 0.634 0.745 0.938 0.656 CB 1.465 33 residues pruned to eliminate duplicates Z: 33 29.161 2.000 0.806 0.733 0.875 0.406 CB 1.324 33 residues pruned to eliminate duplicates Z: 47 28.206 1.920 0.599 0.620 0.848 0.565 CB 1.427 47 residues pruned to eliminate duplicates Z: 28 18.708 1.956 0.310 0.555 0.889 0.556 CB 1.498 28 residues pruned to eliminate duplicates Z: 31 34.339 2.055 0.686 0.772 0.933 0.633 CB 1.524 31 residues pruned to eliminate duplicates Z: 15 15.104 1.928 0.335 0.591 1.000 0.571 CB 1.439 15 residues pruned to eliminate duplicates Z: 54 36.785 1.989 0.588 0.704 0.906 0.604 CB 1.467 54 residues pruned to eliminate duplicates Z: 33 32.373 2.042 0.628 0.758 0.938 0.750 CB 1.459 33 residues pruned to eliminate duplicates Z: 33 30.436 2.034 0.763 0.744 0.875 0.562 CB 1.378 33 residues pruned to eliminate duplicates Z: 43 25.658 1.942 0.467 0.627 0.881 0.619 CB 1.399 43 residues pruned to eliminate duplicates Z: 43 27.127 1.934 0.424 0.688 0.905 0.524 CB 1.415 43 residues pruned to eliminate duplicates Z: 52 32.709 1.936 0.595 0.668 0.922 0.490 CB 1.377 52 residues pruned to eliminate duplicates Z: 35 21.749 1.863 0.416 0.624 0.882 0.676 CA 1.425 35 residues pruned to eliminate duplicates Z: 29 19.630 1.915 0.318 0.602 0.893 0.679 CB 1.494 29 residues pruned to eliminate duplicates Z: 12 9.574 1.923 0.287 0.651 0.818 0.727 CA 1.238 12 residues pruned to eliminate duplicates Z: 7 4.891 1.928 0.095 0.439 0.667 0.333 O 1.511 Z: 26 27.751 1.829 0.557 0.874 0.960 0.840 CA 1.478 33 residues pruned to eliminate duplicates Z: 51 30.304 1.901 0.522 0.702 0.880 0.620 CB 1.401 51 residues pruned to eliminate duplicates Z: 48 36.351 2.006 0.593 0.706 0.915 0.638 CB 1.503 48 residues pruned to eliminate duplicates Z: 55 38.837 1.979 0.632 0.725 0.944 0.648 CB 1.415 55 residues pruned to eliminate duplicates Z: 45 37.968 1.932 0.759 0.713 0.955 0.750 CB 1.454 45 residues pruned to eliminate duplicates Z: 18 17.062 1.902 0.763 0.580 0.824 0.588 CB 1.388 18 residues pruned to eliminate duplicates Z: 17 19.716 1.796 0.920 0.730 0.812 0.312 CA 1.430 17 residues pruned to eliminate duplicates Z: 50 40.318 1.904 0.767 0.796 0.939 0.571 CB 1.406 50 residues pruned to eliminate duplicates Z: 16 18.262 1.907 1.061 0.723 0.733 0.533 N 1.338 16 residues pruned to eliminate duplicates Z: 17 22.540 1.778 0.839 0.824 0.938 0.750 CB 1.389 17 residues pruned to eliminate duplicates Z: 11 14.876 1.728 0.750 0.803 0.900 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 26 39.225 1.912 1.029 0.932 1.000 0.800 CB 1.411 26 residues pruned to eliminate duplicates Z: 24 32.429 1.901 0.779 0.866 0.957 0.522 CB 1.530 24 residues pruned to eliminate duplicates Z: 18 22.743 1.747 0.896 0.895 0.941 0.647 CB 1.267 18 residues pruned to eliminate duplicates Z: 27 32.329 1.856 0.906 0.853 0.885 0.462 CB 1.497 27 residues pruned to eliminate duplicates Z: 16 22.422 1.750 0.792 0.883 1.000 0.800 CB 1.335 16 residues pruned to eliminate duplicates Z: 26 31.636 1.888 0.787 0.871 0.960 0.720 CA 1.425 26 residues pruned to eliminate duplicates Z: 18 24.036 1.791 0.842 0.797 0.941 0.529 CB 1.447 18 residues pruned to eliminate duplicates Z: 13 14.785 1.667 0.787 0.778 1.000 0.583 CB 1.121 13 residues pruned to eliminate duplicates Z: 20 20.766 1.742 0.944 0.668 0.842 0.579 CB 1.430 20 residues pruned to eliminate duplicates Z: 25 33.575 1.869 0.859 0.923 1.000 0.583 CB 1.387 25 residues pruned to eliminate duplicates Z: 25 38.153 1.898 0.941 0.903 0.958 0.708 CA 1.573 25 residues pruned to eliminate duplicates Z: 26 36.275 1.886 0.937 0.890 0.920 0.520 CB 1.552 26 residues pruned to eliminate duplicates Z: 12 21.447 1.804 0.970 0.899 1.000 0.636 CB 1.301 12 residues pruned to eliminate duplicates Z: 16 14.729 1.742 0.554 0.692 0.933 0.600 CB 1.263 13 residues pruned to eliminate duplicates Z: 13 15.332 1.742 0.511 0.862 1.000 0.583 CB 1.235 13 residues pruned to eliminate duplicates Z: 11 13.834 1.779 0.790 0.597 0.900 0.500 CA 1.392 11 residues pruned to eliminate duplicates Z: 15 12.680 1.745 0.675 0.654 1.000 0.429 CB 1.005 15 residues pruned to eliminate duplicates Z: 16 12.907 1.697 0.772 0.527 0.867 0.333 N 1.245 12 residues pruned to eliminate duplicates Z: 11 19.073 1.745 0.814 0.846 1.000 0.400 CB 1.416 11 residues pruned to eliminate duplicates Z: 16 6.481 1.555 0.607 0.457 0.933 0.333 CB 0.750 16 residues pruned to eliminate duplicates Z: 17 13.283 1.631 0.825 0.634 0.938 0.500 CB 1.050 17 residues pruned to eliminate duplicates Z: 11 6.556 1.679 0.354 0.575 0.900 0.500 CA 0.943 11 residues pruned to eliminate duplicates Z: 10 8.331 1.850 0.262 0.669 0.889 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 9 9.921 1.904 0.462 0.659 0.875 0.250 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 9.813 1.836 0.397 0.666 1.000 0.125 CB 1.159 9 residues pruned to eliminate duplicates Z: 9 8.751 1.824 0.569 0.662 0.875 0.500 CB 1.064 9 residues pruned to eliminate duplicates Z: 19 17.434 1.854 0.670 0.872 0.889 0.667 CB 1.088 20 residues pruned to eliminate duplicates Z: 19 18.635 1.832 0.693 0.913 0.944 0.500 CB 1.061 19 residues pruned to eliminate duplicates Z: 20 17.552 1.797 0.764 0.899 0.895 0.579 CB 1.015 20 residues pruned to eliminate duplicates Z: 19 18.337 1.850 0.583 0.905 0.944 0.500 CB 1.112 19 residues pruned to eliminate duplicates Z: 18 9.207 1.691 0.198 0.662 0.765 0.588 CB 1.241 18 residues pruned to eliminate duplicates Z: 21 17.219 1.761 0.387 0.818 0.950 0.700 CB 1.259 21 residues pruned to eliminate duplicates Z: 20 21.287 1.817 0.639 0.885 0.947 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 20 16.446 1.787 0.648 0.885 0.842 0.632 CB 1.098 20 residues pruned to eliminate duplicates Z: 18 20.641 1.841 0.679 0.896 1.000 0.588 CB 1.161 18 residues pruned to eliminate duplicates Z: 8 6.426 1.573 0.558 0.709 0.857 0.571 CB 0.956 8 residues pruned to eliminate duplicates Z: 15 15.581 1.752 0.872 0.838 0.857 0.500 CB 1.107 15 residues pruned to eliminate duplicates Z: 17 13.054 1.748 0.635 0.704 0.875 0.688 CB 1.084 17 residues pruned to eliminate duplicates Z: 10 7.116 1.770 0.330 0.715 0.778 0.333 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 6.361 1.661 0.450 0.623 0.667 0.333 CB 1.176 10 residues pruned to eliminate duplicates Z: 20 15.928 1.921 0.589 0.755 1.000 0.789 CA 0.954 20 residues pruned to eliminate duplicates Z: 11 10.133 1.909 0.436 0.656 0.800 0.500 CB 1.265 11 residues pruned to eliminate duplicates Z: 20 16.919 1.930 0.787 0.699 0.895 0.684 CA 1.049 20 residues pruned to eliminate duplicates Z: 12 9.441 1.833 0.556 0.676 0.727 0.455 CA 1.167 12 residues pruned to eliminate duplicates Z: 23 25.802 1.963 0.725 0.794 0.955 0.727 CA 1.315 23 residues pruned to eliminate duplicates Z: 23 25.133 2.003 0.715 0.817 0.909 0.455 CA 1.303 23 residues pruned to eliminate duplicates Z: 24 23.059 1.929 0.714 0.754 0.913 0.522 CB 1.270 24 residues pruned to eliminate duplicates Z: 20 26.098 2.031 0.759 0.863 0.947 0.789 CA 1.298 21 residues pruned to eliminate duplicates Z: 21 19.665 1.942 0.553 0.824 0.900 0.500 CA 1.224 21 residues pruned to eliminate duplicates Z: 23 20.977 1.995 0.667 0.779 0.818 0.591 CA 1.285 23 residues pruned to eliminate duplicates Z: 21 29.084 2.062 0.717 0.835 1.000 0.650 CB 1.376 21 residues pruned to eliminate duplicates Z: 21 18.401 1.846 0.818 0.712 0.850 0.450 CA 1.190 21 residues pruned to eliminate duplicates Z: 22 25.619 2.025 0.708 0.822 0.952 0.667 CB 1.284 22 residues pruned to eliminate duplicates Z: 22 24.808 2.047 0.705 0.818 0.905 0.429 CB 1.301 22 residues pruned to eliminate duplicates Z: 21 26.135 2.045 0.765 0.845 0.900 0.600 CA 1.337 21 residues pruned to eliminate duplicates Z: 25 20.911 1.907 0.594 0.757 0.875 0.625 CA 1.276 25 residues pruned to eliminate duplicates Z: 9 2.780 1.577 0.587 0.158 0.750 0.250 CB 0.796 3 residues pruned to eliminate duplicates Z: 13 20.994 1.925 0.937 0.833 1.000 0.417 CA 1.220 18 residues pruned to eliminate duplicates Z: 14 10.940 1.865 0.206 0.841 0.846 0.846 CA 1.189 14 residues pruned to eliminate duplicates Z: 17 12.120 1.731 0.186 0.755 1.000 0.812 CA 1.176 17 residues pruned to eliminate duplicates Z: 13 6.237 1.543 0.212 0.579 0.917 0.750 CA 0.974 13 residues pruned to eliminate duplicates Z: 10 10.056 1.871 0.022 0.768 1.000 0.778 CA 1.382 10 residues pruned to eliminate duplicates Z: 14 10.308 1.753 0.333 0.602 0.846 0.615 CA 1.312 14 residues pruned to eliminate duplicates Z: 15 12.447 1.834 0.292 0.795 0.929 0.786 CA 1.168 15 residues pruned to eliminate duplicates Z: 16 13.117 1.848 0.245 0.724 0.933 0.733 CA 1.289 16 residues pruned to eliminate duplicates Z: 17 12.219 1.814 0.362 0.689 0.875 0.625 CA 1.189 17 residues pruned to eliminate duplicates Z: 18 14.219 1.756 0.390 0.673 0.941 0.647 CA 1.280 18 residues pruned to eliminate duplicates Z: 13 17.289 1.940 0.447 0.847 1.000 0.583 CA 1.320 13 residues pruned to eliminate duplicates Z: 9 16.307 1.833 0.665 0.850 1.000 0.750 CA 1.399 9 residues pruned to eliminate duplicates Z: 18 12.622 1.753 0.353 0.653 0.882 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 22 19.734 1.799 0.411 0.759 1.000 0.619 CB 1.348 22 residues pruned to eliminate duplicates Z: 7 5.900 1.858 0.801 0.520 0.667 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 9.648 1.776 0.460 0.609 0.857 0.429 CB 1.480 8 residues pruned to eliminate duplicates Z: 15 13.599 1.790 0.495 0.638 0.857 0.429 N 1.393 15 residues pruned to eliminate duplicates Z: 16 11.555 1.660 0.498 0.627 0.867 0.467 CB 1.229 16 residues pruned to eliminate duplicates Z: 18 11.482 1.715 0.634 0.588 0.706 0.235 CB 1.295 18 residues pruned to eliminate duplicates Z: 17 10.053 1.679 0.369 0.650 0.750 0.625 CB 1.268 17 residues pruned to eliminate duplicates Z: 15 10.563 1.639 0.603 0.544 0.714 0.429 CA 1.441 15 residues pruned to eliminate duplicates Z: 16 15.279 1.806 0.594 0.665 0.867 0.533 CB 1.358 16 residues pruned to eliminate duplicates Z: 21 11.310 1.642 0.779 0.505 0.800 0.400 CB 1.076 21 residues pruned to eliminate duplicates Z: 27 22.913 1.958 0.601 0.718 0.885 0.615 CB 1.330 31 residues pruned to eliminate duplicates Z: 16 13.153 1.659 0.698 0.730 1.000 0.400 CB 0.980 9 residues pruned to eliminate duplicates Z: 10 11.288 1.719 0.650 0.676 1.000 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 26 24.577 2.024 0.714 0.754 0.920 0.680 CB 1.228 26 residues pruned to eliminate duplicates Z: 41 27.501 1.976 0.487 0.668 0.900 0.750 CB 1.409 74 residues pruned to eliminate duplicates Z: 28 24.194 1.993 0.603 0.741 0.926 0.667 CB 1.268 Z: 12 10.277 1.577 0.635 0.850 1.000 0.818 CB 0.890 8 residues pruned to eliminate duplicates Z: 7 6.530 1.719 0.666 0.836 1.000 0.833 CB 0.697 7 residues pruned to eliminate duplicates Z: 50 17.177 1.824 0.494 0.531 0.857 0.612 CB 1.019 50 residues pruned to eliminate duplicates Z: 17 16.736 1.947 0.563 0.860 0.938 0.688 CB 1.078 17 residues pruned to eliminate duplicates Z: 25 11.366 1.749 0.431 0.464 0.958 0.625 CB 1.003 25 residues pruned to eliminate duplicates Z: 17 10.632 1.872 0.260 0.744 0.938 0.625 CB 0.966 17 residues pruned to eliminate duplicates Z: 11 9.965 1.775 0.431 0.782 0.900 0.500 CB 1.075 11 residues pruned to eliminate duplicates Z: 14 12.975 1.879 0.328 0.865 1.000 0.923 CB 1.057 14 residues pruned to eliminate duplicates Z: 16 14.216 1.844 0.592 0.873 0.933 0.800 CB 0.975 16 residues pruned to eliminate duplicates Z: 25 13.577 1.822 0.565 0.478 0.875 0.542 CB 1.137 25 residues pruned to eliminate duplicates Z: 17 14.101 1.849 0.530 0.735 0.938 0.750 CB 1.077 17 residues pruned to eliminate duplicates Z: 18 18.056 1.952 0.597 0.856 1.000 0.824 CB 1.036 18 residues pruned to eliminate duplicates Z: 13 14.120 1.956 0.707 0.762 0.917 0.833 CB 1.055 13 residues pruned to eliminate duplicates Z: 15 18.019 1.971 0.608 0.805 1.000 0.786 CB 1.165 15 residues pruned to eliminate duplicates Z: 15 13.512 1.889 0.736 0.699 0.714 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 18 18.081 1.908 0.784 0.735 0.941 0.706 CB 1.109 18 residues pruned to eliminate duplicates Z: 16 18.239 1.939 0.827 0.753 1.000 0.667 CB 1.060 16 residues pruned to eliminate duplicates Z: 18 13.922 1.867 0.714 0.651 0.941 0.765 CB 0.974 18 residues pruned to eliminate duplicates Z: 19 18.987 1.965 0.838 0.814 0.833 0.611 CB 1.132 19 residues pruned to eliminate duplicates Z: 27 18.174 1.828 0.916 0.599 0.769 0.654 CB 1.204 27 residues pruned to eliminate duplicates Z: 21 21.173 1.900 0.979 0.787 0.900 0.550 CB 1.087 21 residues pruned to eliminate duplicates Z: 41 25.301 1.940 0.601 0.654 0.875 0.700 CB 1.276 44 residues pruned to eliminate duplicates Z: 18 20.530 1.934 1.326 0.914 0.941 0.471 CB 0.831 18 residues pruned to eliminate duplicates Z: 29 22.141 1.954 0.898 0.675 0.893 0.571 CB 1.075 29 residues pruned to eliminate duplicates Z: 25 21.449 1.967 0.790 0.721 0.875 0.417 CB 1.165 25 residues pruned to eliminate duplicates Z: 28 25.623 1.982 1.023 0.702 0.889 0.333 CB 1.151 28 residues pruned to eliminate duplicates Z: 27 18.627 1.971 0.818 0.729 0.769 0.538 CB 1.078 27 residues pruned to eliminate duplicates Z: 27 23.497 1.983 0.860 0.740 0.885 0.423 CB 1.139 27 residues pruned to eliminate duplicates Z: 28 21.504 1.941 0.978 0.727 0.852 0.407 CB 1.031 28 residues pruned to eliminate duplicates Z: 26 25.237 1.999 0.928 0.782 0.880 0.600 CB 1.161 26 residues pruned to eliminate duplicates Z: 12 15.804 1.931 0.462 0.628 1.000 0.636 CB 1.497 12 residues pruned to eliminate duplicates Z: 18 23.423 1.998 0.505 0.831 0.941 0.706 CB 1.508 17 residues pruned to eliminate duplicates Z: 20 23.595 1.973 0.455 0.879 1.000 0.737 CB 1.367 20 residues pruned to eliminate duplicates Z: 20 25.977 1.991 0.500 0.892 1.000 0.947 CB 1.433 20 residues pruned to eliminate duplicates Z: 20 25.534 1.986 0.538 0.903 1.000 0.895 CB 1.368 20 residues pruned to eliminate duplicates Z: 19 24.059 2.063 0.485 0.878 1.000 0.889 CB 1.343 19 residues pruned to eliminate duplicates Z: 36 19.378 1.871 0.430 0.614 0.829 0.600 CB 1.326 36 residues pruned to eliminate duplicates Z: 17 24.134 2.093 0.438 0.820 1.000 0.812 CB 1.519 17 residues pruned to eliminate duplicates Z: 19 22.374 2.039 0.402 0.819 0.944 0.667 CB 1.481 19 residues pruned to eliminate duplicates Z: 19 23.671 2.086 0.437 0.872 0.944 0.833 CB 1.437 19 residues pruned to eliminate duplicates Z: 21 22.926 2.027 0.542 0.786 0.950 0.600 CB 1.342 21 residues pruned to eliminate duplicates Z: 18 19.276 2.110 0.376 0.826 0.882 0.765 CB 1.377 18 residues pruned to eliminate duplicates Z: 21 20.520 1.985 0.398 0.766 0.950 0.550 CB 1.375 21 residues pruned to eliminate duplicates Z: 19 24.061 2.094 0.421 0.861 0.944 0.611 CB 1.483 19 residues pruned to eliminate duplicates Z: 19 23.145 2.077 0.497 0.819 0.944 0.722 CB 1.409 19 residues pruned to eliminate duplicates Z: 31 25.533 1.969 0.728 0.730 0.933 0.600 CB 1.194 31 residues pruned to eliminate duplicates Z: 14 13.464 1.842 0.402 0.749 0.923 0.615 CB 1.254 14 residues pruned to eliminate duplicates Z: 12 14.445 1.917 0.378 0.725 1.000 0.909 CB 1.345 12 residues pruned to eliminate duplicates Z: 47 32.896 1.973 0.838 0.751 0.913 0.457 CB 1.171 47 residues pruned to eliminate duplicates Z: 41 29.479 1.981 0.786 0.748 0.875 0.450 CB 1.207 41 residues pruned to eliminate duplicates Z: 36 24.036 1.990 0.394 0.689 0.886 0.571 CB 1.390 36 residues pruned to eliminate duplicates Z: 41 25.384 1.983 0.787 0.650 0.775 0.425 CB 1.270 41 residues pruned to eliminate duplicates Z: 17 25.738 2.007 0.817 0.866 0.938 0.688 CB 1.378 17 residues pruned to eliminate duplicates Z: 31 24.960 1.962 0.717 0.691 0.900 0.367 CB 1.261 31 residues pruned to eliminate duplicates Z: 19 20.526 2.011 0.689 0.767 0.889 0.389 CB 1.265 19 residues pruned to eliminate duplicates Z: 17 21.388 2.001 0.857 0.808 0.875 0.375 CB 1.257 17 residues pruned to eliminate duplicates Z: 50 32.392 1.961 0.685 0.807 0.898 0.551 CB 1.193 50 residues pruned to eliminate duplicates Z: 21 20.049 1.933 0.640 0.720 0.850 0.600 CB 1.364 21 residues pruned to eliminate duplicates Z: 17 24.692 2.029 0.912 0.870 0.875 0.625 CB 1.328 17 residues pruned to eliminate duplicates Z: 18 26.396 2.017 0.687 0.820 1.000 0.588 CB 1.425 18 residues pruned to eliminate duplicates Z: 31 25.392 1.993 0.738 0.692 0.900 0.533 CB 1.248 31 residues pruned to eliminate duplicates Z: 36 32.951 2.035 0.931 0.767 0.943 0.514 CB 1.187 36 residues pruned to eliminate duplicates Z: 25 24.289 1.928 0.613 0.861 0.958 0.583 CB 1.223 25 residues pruned to eliminate duplicates Z: 41 30.239 1.950 0.727 0.769 0.900 0.475 CB 1.243 41 residues pruned to eliminate duplicates Z: 24 20.283 1.888 0.665 0.930 0.913 0.435 CB 1.031 24 residues pruned to eliminate duplicates Z: 8 9.044 1.718 0.142 0.838 1.000 1.000 O 1.302 7 residues pruned to eliminate duplicates Z: 9 9.860 1.848 0.222 0.809 1.000 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 11.216 1.885 0.469 0.795 1.000 0.667 CB 1.276 8 residues pruned to eliminate duplicates Z: 21 19.192 1.852 0.726 0.900 0.900 0.200 CB 1.065 21 residues pruned to eliminate duplicates Z: 29 20.336 1.895 0.693 0.770 0.893 0.571 CB 1.057 29 residues pruned to eliminate duplicates Z: 19 15.876 1.886 0.665 0.561 0.889 0.333 CB 1.263 19 residues pruned to eliminate duplicates Z: 14 16.386 1.925 0.536 0.616 1.000 0.846 CB 1.377 14 residues pruned to eliminate duplicates Z: 22 18.934 1.911 0.366 0.719 0.952 0.714 CB 1.363 22 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 56 B: 13 C: 19 D: 53 E: 86 CC for partial structure against native data = 32.68 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1080 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 34.948 1.942 0.799 0.899 0.952 0.429 CB 1.638 B: 22 30.904 2.009 0.564 0.897 1.000 0.857 CB 1.536 22 residues pruned to eliminate duplicates C: 25 24.679 1.905 0.418 0.895 0.958 0.708 CB 1.395 D: 20 32.030 2.022 0.712 0.889 0.895 0.632 CA 1.708 20 residues pruned to eliminate duplicates E: 12 10.409 1.793 0.341 0.877 1.000 0.727 CB 0.948 F: 22 29.929 1.968 0.623 0.840 0.952 0.762 CB 1.602 22 residues pruned to eliminate duplicates G: 25 23.254 1.839 0.444 0.905 0.958 0.792 CB 1.328 H: 21 29.414 2.021 0.506 0.864 0.950 0.650 CB 1.668 21 residues pruned to eliminate duplicates I: 11 15.563 1.938 0.199 0.883 1.000 0.900 O 1.532 J: 16 24.087 2.000 0.668 0.828 1.000 0.800 CA 1.404 K: 12 19.549 1.995 0.367 0.871 1.000 0.818 CB 1.576 11 residues pruned to eliminate duplicates L: 19 26.506 2.036 0.536 0.878 0.944 0.833 CB 1.535 M: 25 24.611 1.892 0.443 0.896 0.958 0.750 CB 1.376 25 residues pruned to eliminate duplicates N: 8 5.902 1.853 0.452 0.655 0.857 0.714 CB 0.838 O: 13 9.419 1.731 0.437 0.814 0.833 0.583 CB 0.999 7 residues pruned to eliminate duplicates P: 15 13.903 1.882 0.263 0.834 1.000 0.857 CA 1.171 Q: 20 32.371 2.043 0.532 0.891 1.000 0.684 CB 1.705 20 residues pruned to eliminate duplicates R: 24 21.530 1.961 0.265 0.910 0.957 0.783 CB 1.342 24 residues pruned to eliminate duplicates S: 21 23.002 1.953 0.619 0.872 0.950 0.850 CB 1.248 21 residues pruned to eliminate duplicates T: 11 19.841 1.815 1.186 0.886 1.000 0.800 CB 1.141 U: 20 15.484 1.996 0.280 0.841 0.895 0.737 CB 1.159 20 residues pruned to eliminate duplicates V: 29 21.622 1.818 0.696 0.835 0.857 0.607 CB 1.158 29 residues pruned to eliminate duplicates W: 8 11.633 1.931 0.335 0.819 1.000 0.714 CB 1.293 7 residues pruned to eliminate duplicates X: 25 22.947 1.921 0.328 0.871 0.958 0.792 CB 1.397 25 residues pruned to eliminate duplicates Y: 17 20.232 1.969 0.594 0.822 0.938 0.750 CB 1.300 17 residues pruned to eliminate duplicates Z: 20 17.898 1.746 0.472 0.877 1.000 0.737 CB 1.160 Z: 20 20.796 1.796 0.506 0.861 1.000 0.737 CB 1.296 20 residues pruned to eliminate duplicates Z: 22 35.503 2.011 0.815 0.907 1.000 0.476 CB 1.508 23 residues pruned to eliminate duplicates Z: 7 10.642 1.968 0.186 0.845 1.000 0.833 CA 1.385 8 residues pruned to eliminate duplicates Z: 14 19.353 2.057 0.531 0.904 0.923 0.692 CB 1.314 14 residues pruned to eliminate duplicates Z: 23 24.681 1.888 0.635 0.802 0.909 0.636 CA 1.441 18 residues pruned to eliminate duplicates Z: 27 29.480 2.023 0.827 0.788 0.923 0.577 CB 1.316 26 residues pruned to eliminate duplicates Z: 22 35.346 2.018 0.774 0.903 1.000 0.476 CB 1.535 22 residues pruned to eliminate duplicates Z: 21 33.442 1.991 0.640 0.898 1.000 0.750 CA 1.638 21 residues pruned to eliminate duplicates Z: 12 16.677 1.965 0.273 0.833 1.000 0.909 CB 1.508 12 residues pruned to eliminate duplicates Z: 15 18.342 2.052 0.598 0.903 0.786 0.500 CB 1.356 15 residues pruned to eliminate duplicates Z: 22 23.910 1.964 0.540 0.825 1.000 0.857 CA 1.302 21 residues pruned to eliminate duplicates Z: 23 30.829 1.948 0.735 0.914 0.909 0.682 CB 1.513 23 residues pruned to eliminate duplicates Z: 22 35.841 1.937 0.776 0.921 1.000 0.571 CB 1.600 22 residues pruned to eliminate duplicates Z: 21 27.602 1.895 0.711 0.905 0.950 0.450 CB 1.426 21 residues pruned to eliminate duplicates Z: 23 24.835 1.924 0.585 0.892 0.818 0.545 CB 1.524 23 residues pruned to eliminate duplicates Z: 22 31.722 2.013 0.546 0.904 1.000 0.762 CA 1.585 22 residues pruned to eliminate duplicates Z: 20 24.591 1.832 0.609 0.860 1.000 0.684 CB 1.407 15 residues pruned to eliminate duplicates Z: 12 15.134 1.828 0.327 0.835 0.909 0.545 CA 1.550 11 residues pruned to eliminate duplicates Z: 21 24.714 1.943 0.653 0.867 1.000 0.850 CB 1.259 19 residues pruned to eliminate duplicates Z: 20 25.728 1.992 0.577 0.885 1.000 0.842 CB 1.357 20 residues pruned to eliminate duplicates Z: 27 28.293 1.920 0.558 0.820 1.000 0.731 CB 1.405 22 residues pruned to eliminate duplicates Z: 25 24.204 1.844 0.598 0.874 0.958 0.750 CA 1.273 25 residues pruned to eliminate duplicates Z: 19 22.175 2.023 0.409 0.854 0.944 0.833 CB 1.433 19 residues pruned to eliminate duplicates Z: 20 29.516 2.028 0.649 0.927 0.947 0.368 CB 1.497 20 residues pruned to eliminate duplicates Z: 20 18.561 1.993 0.393 0.854 0.947 0.684 CB 1.196 20 residues pruned to eliminate duplicates Z: 16 17.582 1.857 0.376 0.833 1.000 0.733 CA 1.333 16 residues pruned to eliminate duplicates Z: 19 24.738 1.951 1.051 0.900 1.000 0.778 CB 1.040 19 residues pruned to eliminate duplicates Z: 9 13.865 1.910 0.572 0.847 1.000 0.750 CA 1.212 9 residues pruned to eliminate duplicates Z: 13 10.413 1.747 0.863 0.855 0.583 0.417 CB 1.169 11 residues pruned to eliminate duplicates Z: 19 22.585 1.707 0.740 0.926 1.000 0.778 CB 1.257 18 residues pruned to eliminate duplicates Z: 7 6.710 1.727 0.150 0.906 1.000 1.000 CB 0.981 4 residues pruned to eliminate duplicates Z: 16 16.322 1.834 0.276 0.823 0.933 0.533 CB 1.458 16 residues pruned to eliminate duplicates Z: 15 19.452 1.744 0.824 0.855 0.857 0.571 CA 1.407 15 residues pruned to eliminate duplicates Z: 9 12.478 1.798 0.489 0.754 0.875 0.750 CA 1.502 8 residues pruned to eliminate duplicates Z: 9 9.588 1.752 0.695 0.847 0.750 0.750 CB 1.130 9 residues pruned to eliminate duplicates Z: 8 10.442 1.852 0.380 0.808 0.857 0.857 CB 1.378 8 residues pruned to eliminate duplicates Z: 13 14.847 1.978 0.257 0.811 0.917 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 21 28.278 1.985 0.666 0.861 1.000 0.650 CA 1.405 21 residues pruned to eliminate duplicates Z: 13 18.364 1.996 0.346 0.824 0.917 0.500 CB 1.626 12 residues pruned to eliminate duplicates Z: 19 18.165 1.862 0.431 0.870 0.944 0.500 CB 1.242 19 residues pruned to eliminate duplicates Z: 26 21.577 1.862 0.602 0.874 0.880 0.520 CB 1.196 26 residues pruned to eliminate duplicates Z: 13 21.002 2.031 0.423 0.855 1.000 0.500 CB 1.548 13 residues pruned to eliminate duplicates Z: 19 19.649 1.975 0.502 0.874 0.944 0.611 CB 1.203 19 residues pruned to eliminate duplicates Z: 7 8.793 1.946 0.149 0.762 0.833 0.667 CA 1.527 7 residues pruned to eliminate duplicates Z: 26 19.655 1.794 0.302 0.918 0.960 0.880 CA 1.237 26 residues pruned to eliminate duplicates Z: 21 21.743 1.942 0.422 0.896 0.950 0.800 CA 1.327 21 residues pruned to eliminate duplicates Z: 21 26.496 1.969 0.317 0.899 1.000 0.950 CA 1.634 21 residues pruned to eliminate duplicates Z: 20 24.639 1.968 0.632 0.841 1.000 0.684 CB 1.312 20 residues pruned to eliminate duplicates Z: 20 24.134 1.976 0.490 0.876 1.000 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 28 24.059 1.883 0.547 0.811 0.889 0.704 CA 1.364 28 residues pruned to eliminate duplicates Z: 14 13.253 1.879 0.243 0.909 1.000 0.769 CA 1.117 15 residues pruned to eliminate duplicates Z: 19 19.218 1.933 0.637 0.888 1.000 0.778 CB 1.031 19 residues pruned to eliminate duplicates Z: 18 17.024 1.982 1.081 0.874 0.941 0.529 CB 0.774 18 residues pruned to eliminate duplicates Z: 13 20.356 2.031 0.316 0.901 1.000 0.917 CB 1.569 14 residues pruned to eliminate duplicates Z: 21 15.204 1.731 0.408 0.769 0.900 0.650 CB 1.221 21 residues pruned to eliminate duplicates Z: 12 4.249 1.440 0.454 0.327 0.636 0.455 CB 1.164 Z: 9 11.836 1.733 0.663 0.889 1.000 0.875 CB 1.045 9 residues pruned to eliminate duplicates Z: 12 16.612 1.928 0.563 0.897 1.000 0.727 CA 1.190 12 residues pruned to eliminate duplicates Z: 14 15.173 1.853 0.729 0.881 0.769 0.462 CB 1.236 14 residues pruned to eliminate duplicates Z: 20 28.043 1.925 1.221 0.914 1.000 0.842 CB 1.064 23 residues pruned to eliminate duplicates Z: 20 21.233 1.990 0.373 0.879 1.000 0.684 CB 1.293 20 residues pruned to eliminate duplicates Z: 6 13.002 1.906 1.045 0.754 0.800 0.800 CA 1.487 6 residues pruned to eliminate duplicates 9 1.426 1.343 0.389 0.062 0.500 0.375 O 0.961 ? Z: 21 18.691 1.809 0.265 0.836 1.000 0.600 CA 1.366 21 residues pruned to eliminate duplicates Z: 11 15.315 1.976 0.158 0.906 1.000 0.900 CA 1.505 11 residues pruned to eliminate duplicates Z: 22 33.001 2.011 0.572 0.915 1.000 0.905 CA 1.610 22 residues pruned to eliminate duplicates Z: 11 16.875 1.939 0.327 0.874 1.000 0.900 CB 1.508 11 residues pruned to eliminate duplicates Z: 11 12.691 1.852 0.574 0.858 0.900 0.500 CB 1.126 11 residues pruned to eliminate duplicates Z: 29 27.084 1.868 0.596 0.828 0.929 0.750 CA 1.392 28 residues pruned to eliminate duplicates Z: 24 19.942 1.908 0.435 0.865 0.913 0.478 CB 1.218 24 residues pruned to eliminate duplicates Z: 23 26.685 1.891 0.656 0.848 0.955 0.727 CB 1.412 23 residues pruned to eliminate duplicates Z: 20 21.247 1.985 0.399 0.857 0.947 0.684 CB 1.364 20 residues pruned to eliminate duplicates Z: 19 21.780 1.863 0.483 0.921 1.000 0.500 CB 1.308 20 residues pruned to eliminate duplicates Z: 20 23.639 1.906 0.718 0.903 1.000 0.842 CB 1.181 20 residues pruned to eliminate duplicates Z: 27 22.952 1.691 0.708 0.792 0.962 0.769 CA 1.255 27 residues pruned to eliminate duplicates Z: 18 21.933 1.831 0.595 0.878 0.941 0.529 CB 1.404 16 residues pruned to eliminate duplicates Z: 15 12.514 1.655 0.703 0.883 0.786 0.429 CB 1.092 15 residues pruned to eliminate duplicates Z: 10 14.899 1.750 0.933 0.844 0.889 0.556 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 5.767 1.552 0.754 0.472 0.750 0.250 CB 1.028 9 residues pruned to eliminate duplicates Z: 18 21.894 1.736 0.691 0.891 1.000 0.882 CB 1.300 18 residues pruned to eliminate duplicates Z: 24 23.740 1.916 0.440 0.871 1.000 0.609 CB 1.309 24 residues pruned to eliminate duplicates Z: 24 21.977 1.865 0.539 0.772 0.957 0.652 CA 1.312 24 residues pruned to eliminate duplicates Z: 7 7.684 1.747 0.316 0.820 1.000 1.000 CB 1.034 7 residues pruned to eliminate duplicates Z: 22 31.430 2.012 0.615 0.901 1.000 0.667 CB 1.507 22 residues pruned to eliminate duplicates Z: 17 8.328 1.634 0.617 0.482 0.812 0.375 CB 0.988 17 residues pruned to eliminate duplicates Z: 6 4.769 1.610 0.704 0.611 0.800 0.800 CB 0.875 6 residues pruned to eliminate duplicates Z: 22 26.174 1.926 0.805 0.825 0.905 0.714 CA 1.371 22 residues pruned to eliminate duplicates Z: 10 11.560 1.796 0.545 0.855 1.000 0.667 CB 1.025 10 residues pruned to eliminate duplicates Z: 7 5.861 1.533 0.474 0.702 0.833 0.500 CB 1.057 7 residues pruned to eliminate duplicates Z: 14 17.532 1.981 0.450 0.909 0.923 0.385 CB 1.302 14 residues pruned to eliminate duplicates Z: 17 15.605 1.794 0.388 0.857 0.938 0.625 CA 1.231 17 residues pruned to eliminate duplicates Z: 6 4.604 1.668 0.388 0.894 1.000 1.000 CB 0.638 Z: 21 23.715 1.955 0.700 0.796 0.950 0.600 CA 1.295 21 residues pruned to eliminate duplicates Z: 12 20.952 2.049 0.503 0.859 0.909 0.455 CB 1.660 12 residues pruned to eliminate duplicates Z: 17 24.830 1.813 0.844 0.942 1.000 0.750 CB 1.288 18 residues pruned to eliminate duplicates Z: 9 3.976 1.538 0.116 0.440 0.875 0.500 CB 0.996 Z: 21 29.316 1.975 0.626 0.906 0.900 0.550 CA 1.613 21 residues pruned to eliminate duplicates Z: 7 4.364 1.812 0.178 0.372 0.833 0.500 N 1.148 Z: 19 23.836 1.988 0.996 0.852 0.944 0.667 CB 1.109 19 residues pruned to eliminate duplicates Z: 8 9.677 1.877 0.516 0.748 0.714 0.571 CB 1.442 8 residues pruned to eliminate duplicates Z: 10 14.471 2.029 0.386 0.879 0.889 0.556 CA 1.399 10 residues pruned to eliminate duplicates Z: 6 7.685 1.654 0.320 0.754 1.000 1.000 CB 1.255 5 residues pruned to eliminate duplicates Z: 19 20.947 1.932 1.154 0.868 0.944 0.556 CB 0.918 19 residues pruned to eliminate duplicates Z: 8 2.139 1.386 0.702 0.280 0.857 0.429 CB 0.513 Z: 27 27.040 1.826 0.789 0.868 0.846 0.423 CB 1.403 27 residues pruned to eliminate duplicates Z: 6 4.560 1.700 0.170 0.845 0.800 0.800 CB 0.952 Z: 7 7.481 1.823 0.001 0.779 1.000 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 4.637 1.550 0.498 0.458 0.714 0.429 CB 1.102 Z: 22 26.818 1.826 0.825 0.892 0.952 0.476 CB 1.325 22 residues pruned to eliminate duplicates Z: 22 26.063 1.894 0.681 0.832 1.000 0.571 CA 1.342 22 residues pruned to eliminate duplicates Z: 18 16.265 1.854 0.353 0.834 0.824 0.588 CB 1.431 18 residues pruned to eliminate duplicates Z: 21 17.369 1.722 0.321 0.881 0.950 0.800 CA 1.302 20 residues pruned to eliminate duplicates Z: 10 14.361 1.980 0.226 0.865 1.000 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 20 26.578 1.957 0.490 0.897 1.000 0.895 CB 1.497 20 residues pruned to eliminate duplicates Z: 20 24.322 1.999 0.490 0.882 0.947 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 20 18.915 1.811 0.388 0.914 0.947 0.842 CB 1.288 20 residues pruned to eliminate duplicates Z: 19 22.186 1.887 0.524 0.919 0.944 0.778 CB 1.357 19 residues pruned to eliminate duplicates Z: 13 21.420 1.914 0.754 0.919 1.000 0.500 CB 1.298 19 residues pruned to eliminate duplicates Z: 7 4.029 1.575 0.265 0.800 1.000 0.833 CB 0.635 6 residues pruned to eliminate duplicates Z: 10 12.897 1.952 0.708 0.744 0.889 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 13 19.631 1.958 0.342 0.858 1.000 0.833 CB 1.589 13 residues pruned to eliminate duplicates Z: 13 21.271 1.945 0.739 0.874 1.000 0.667 CB 1.322 13 residues pruned to eliminate duplicates Z: 7 4.735 1.602 0.117 0.763 0.833 0.833 CA 1.026 7 residues pruned to eliminate duplicates Z: 9 13.354 1.791 0.834 0.919 0.875 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 21 26.127 2.047 0.616 0.751 0.950 0.650 CB 1.486 20 residues pruned to eliminate duplicates Z: 7 3.615 1.840 0.349 0.748 0.500 0.500 CA 0.954 7 residues pruned to eliminate duplicates Z: 7 12.845 2.003 0.271 0.882 1.000 0.500 CB 1.490 7 residues pruned to eliminate duplicates Z: 17 22.341 1.956 0.568 0.893 1.000 0.938 CB 1.307 17 residues pruned to eliminate duplicates Z: 6 5.572 1.706 0.154 0.626 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 15 14.090 1.850 0.295 0.808 0.929 0.643 CA 1.294 15 residues pruned to eliminate duplicates Z: 10 5.106 1.571 0.422 0.859 0.667 0.444 CB 0.841 10 residues pruned to eliminate duplicates Z: 14 11.026 1.802 0.455 0.733 0.692 0.462 CB 1.367 13 residues pruned to eliminate duplicates 6 1.934 1.624 0.068 0.725 1.000 0.600 CB 0.407 ? Z: 17 18.894 1.827 0.659 0.883 1.000 0.812 CB 1.127 17 residues pruned to eliminate duplicates Z: 6 8.498 1.719 0.269 0.875 1.000 1.000 CB 1.267 6 residues pruned to eliminate duplicates Z: 30 19.877 1.933 0.458 0.632 0.931 0.552 CB 1.242 30 residues pruned to eliminate duplicates Z: 21 28.835 1.982 0.729 0.834 1.000 0.800 CA 1.410 20 residues pruned to eliminate duplicates Z: 11 7.150 1.614 0.675 0.629 0.800 0.600 N 0.925 11 residues pruned to eliminate duplicates Z: 28 24.193 1.848 0.445 0.818 0.963 0.741 CA 1.373 28 residues pruned to eliminate duplicates Z: 23 26.417 1.961 0.306 0.901 1.000 0.909 CB 1.568 23 residues pruned to eliminate duplicates Z: 10 6.594 1.713 0.162 0.584 0.889 0.556 CB 1.146 7 residues pruned to eliminate duplicates Z: 28 21.543 1.796 0.440 0.778 0.889 0.593 CB 1.412 28 residues pruned to eliminate duplicates Z: 7 5.954 1.910 -0.150 0.847 0.833 0.667 CB 1.333 7 residues pruned to eliminate duplicates Z: 20 19.142 1.768 0.479 0.903 0.947 0.263 CB 1.264 20 residues pruned to eliminate duplicates Z: 25 11.409 1.784 0.511 0.576 0.750 0.292 CB 1.071 20 residues pruned to eliminate duplicates Z: 22 16.359 1.849 0.374 0.700 1.000 0.619 CB 1.170 22 residues pruned to eliminate duplicates Z: 21 29.202 1.961 1.058 0.870 1.000 0.800 CB 1.181 21 residues pruned to eliminate duplicates Z: 20 15.876 1.878 0.958 0.854 0.842 0.474 CB 0.869 20 residues pruned to eliminate duplicates Z: 19 19.298 1.861 0.587 0.865 0.889 0.278 CB 1.269 20 residues pruned to eliminate duplicates Z: 17 16.528 1.780 0.455 0.860 0.938 0.562 CA 1.251 17 residues pruned to eliminate duplicates Z: 12 3.192 1.224 0.532 0.192 0.818 0.364 N 0.906 Z: 18 22.292 2.003 1.284 0.908 0.941 0.647 CB 0.891 18 residues pruned to eliminate duplicates Z: 22 17.898 1.833 0.649 0.687 0.905 0.571 CA 1.204 22 residues pruned to eliminate duplicates Z: 9 11.357 1.795 0.587 0.759 0.750 0.375 N 1.493 9 residues pruned to eliminate duplicates Z: 8 9.348 1.900 0.162 0.809 0.857 0.714 CA 1.427 8 residues pruned to eliminate duplicates Z: 25 25.776 1.862 0.841 0.755 0.875 0.375 CB 1.397 29 residues pruned to eliminate duplicates Z: 7 2.556 1.508 0.464 0.147 0.833 0.500 CB 0.876 Z: 6 2.815 1.355 0.454 0.389 0.800 0.600 C 0.899 Z: 21 21.608 1.907 0.672 0.808 0.850 0.550 CB 1.363 21 residues pruned to eliminate duplicates Z: 21 24.866 1.837 0.678 0.889 0.950 0.500 CB 1.367 21 residues pruned to eliminate duplicates Z: 12 15.444 1.832 0.511 0.870 1.000 0.364 CA 1.228 12 residues pruned to eliminate duplicates Z: 6 5.560 1.608 0.322 0.558 1.000 0.600 CA 1.105 Z: 8 5.910 1.702 -0.015 0.756 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 14 17.947 2.024 0.649 0.887 0.846 0.308 CB 1.270 14 residues pruned to eliminate duplicates Z: 8 7.547 1.500 0.472 0.886 1.000 0.429 CA 0.932 8 residues pruned to eliminate duplicates Z: 20 21.166 1.776 0.562 0.883 0.947 0.842 CB 1.336 20 residues pruned to eliminate duplicates Z: 17 20.412 1.828 0.938 0.891 0.938 0.688 CB 1.105 17 residues pruned to eliminate duplicates Z: 6 5.550 1.941 0.228 0.876 1.000 0.800 CB 0.757 Z: 6 3.167 1.601 0.073 0.483 1.000 0.800 CB 0.839 Z: 8 3.192 1.691 0.082 0.318 0.857 0.429 CB 0.940 Z: 13 11.747 1.828 0.439 0.649 0.833 0.500 N 1.347 18 residues pruned to eliminate duplicates Z: 15 13.740 1.773 0.702 0.839 0.786 0.500 CB 1.157 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 24.154 1.916 0.339 0.869 0.955 0.727 CB 1.536 23 residues pruned to eliminate duplicates Z: 40 32.409 1.962 0.562 0.739 0.923 0.564 CB 1.481 41 residues pruned to eliminate duplicates Z: 23 33.638 1.963 0.706 0.906 1.000 0.773 CB 1.523 23 residues pruned to eliminate duplicates Z: 33 33.366 1.993 0.650 0.798 0.969 0.750 CB 1.428 29 residues pruned to eliminate duplicates Z: 22 32.132 1.950 0.690 0.883 0.952 0.762 CB 1.616 22 residues pruned to eliminate duplicates Z: 17 15.091 1.901 0.453 0.679 0.938 0.625 CB 1.236 17 residues pruned to eliminate duplicates Z: 15 22.323 2.030 0.664 0.785 0.929 0.643 CB 1.481 15 residues pruned to eliminate duplicates Z: 20 33.566 2.073 0.786 0.856 0.947 0.789 CA 1.619 20 residues pruned to eliminate duplicates Z: 35 30.363 1.961 0.462 0.754 1.000 0.765 CB 1.449 35 residues pruned to eliminate duplicates Z: 34 30.269 1.946 0.615 0.737 0.970 0.606 CB 1.398 34 residues pruned to eliminate duplicates Z: 20 31.479 2.044 0.694 0.909 0.947 0.474 CB 1.562 20 residues pruned to eliminate duplicates Z: 33 28.798 1.939 0.607 0.722 0.938 0.625 CB 1.426 33 residues pruned to eliminate duplicates Z: 34 26.650 1.926 0.506 0.729 0.970 0.697 CB 1.343 34 residues pruned to eliminate duplicates Z: 35 30.363 1.953 0.542 0.779 0.971 0.647 CB 1.392 35 residues pruned to eliminate duplicates Z: 24 28.400 1.966 0.671 0.824 0.913 0.435 CB 1.491 24 residues pruned to eliminate duplicates Z: 34 25.213 1.893 0.566 0.765 0.909 0.545 CB 1.288 34 residues pruned to eliminate duplicates Z: 32 31.539 1.990 0.653 0.777 0.935 0.677 CB 1.441 32 residues pruned to eliminate duplicates Z: 23 27.804 2.027 0.593 0.810 0.864 0.409 CB 1.623 23 residues pruned to eliminate duplicates Z: 32 25.077 1.950 0.572 0.757 0.839 0.742 CB 1.394 32 residues pruned to eliminate duplicates Z: 32 33.854 1.995 0.746 0.760 0.935 0.516 CB 1.481 31 residues pruned to eliminate duplicates Z: 22 31.862 1.999 0.701 0.856 0.952 0.333 CB 1.583 22 residues pruned to eliminate duplicates Z: 31 30.898 1.977 0.684 0.748 0.933 0.633 CB 1.455 31 residues pruned to eliminate duplicates Z: 35 29.129 1.949 0.620 0.751 1.000 0.588 CB 1.265 35 residues pruned to eliminate duplicates Z: 14 9.983 1.809 0.368 0.548 1.000 0.538 CB 1.068 14 residues pruned to eliminate duplicates Z: 35 21.316 1.885 0.493 0.725 0.882 0.441 CB 1.202 35 residues pruned to eliminate duplicates Z: 28 18.453 1.911 0.633 0.620 0.741 0.444 CB 1.371 28 residues pruned to eliminate duplicates Z: 30 18.732 1.900 0.536 0.670 0.828 0.483 CB 1.232 30 residues pruned to eliminate duplicates Z: 38 32.502 1.944 0.734 0.795 0.919 0.568 CB 1.332 44 residues pruned to eliminate duplicates Z: 15 14.651 1.774 0.427 0.891 0.929 0.643 CA 1.197 15 residues pruned to eliminate duplicates Z: 21 17.765 1.746 0.596 0.666 0.950 0.700 CA 1.287 21 residues pruned to eliminate duplicates Z: 14 19.045 1.942 0.662 0.830 0.923 0.769 CA 1.333 14 residues pruned to eliminate duplicates Z: 15 17.453 1.858 0.671 0.763 1.000 0.643 CA 1.190 15 residues pruned to eliminate duplicates Z: 18 17.848 1.808 0.614 0.648 0.941 0.529 CA 1.373 18 residues pruned to eliminate duplicates Z: 16 16.710 1.878 0.598 0.798 0.733 0.400 CA 1.511 16 residues pruned to eliminate duplicates Z: 16 19.487 1.913 0.720 0.710 0.867 0.267 CA 1.458 16 residues pruned to eliminate duplicates Z: 15 15.270 1.710 0.801 0.766 0.786 0.286 CA 1.333 15 residues pruned to eliminate duplicates Z: 14 14.286 1.900 0.743 0.752 0.692 0.385 CA 1.380 14 residues pruned to eliminate duplicates Z: 8 5.408 1.828 0.593 0.565 0.571 0.143 CB 1.153 8 residues pruned to eliminate duplicates Z: 12 14.633 1.650 0.773 0.755 0.909 0.636 CA 1.322 12 residues pruned to eliminate duplicates Z: 20 20.997 1.749 0.794 0.792 0.947 0.579 CB 1.255 18 residues pruned to eliminate duplicates Z: 13 22.405 1.745 0.947 0.878 1.000 0.583 CB 1.381 13 residues pruned to eliminate duplicates Z: 23 11.669 1.738 0.448 0.498 0.773 0.409 CB 1.283 23 residues pruned to eliminate duplicates Z: 9 15.384 1.915 0.778 0.896 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 19 17.669 1.787 0.631 0.777 0.889 0.389 CB 1.259 19 residues pruned to eliminate duplicates Z: 43 25.018 1.866 0.661 0.634 0.810 0.381 CB 1.357 43 residues pruned to eliminate duplicates Z: 13 17.004 1.817 0.804 0.824 1.000 0.583 CB 1.131 14 residues pruned to eliminate duplicates Z: 22 29.511 1.917 0.654 0.924 0.952 0.714 CB 1.498 22 residues pruned to eliminate duplicates Z: 27 17.402 1.663 0.672 0.700 0.885 0.346 CB 1.156 27 residues pruned to eliminate duplicates Z: 26 21.528 1.773 0.676 0.714 0.880 0.440 CB 1.357 26 residues pruned to eliminate duplicates Z: 13 21.932 1.796 1.102 0.923 1.000 0.417 CB 1.178 13 residues pruned to eliminate duplicates Z: 21 15.322 1.801 0.677 0.783 0.750 0.450 CB 1.179 21 residues pruned to eliminate duplicates Z: 9 18.386 1.751 1.178 0.870 0.875 0.500 CB 1.421 9 residues pruned to eliminate duplicates Z: 14 16.618 1.745 0.878 0.878 0.846 0.462 CB 1.206 14 residues pruned to eliminate duplicates Z: 15 17.797 1.965 0.509 0.672 0.929 0.714 CB 1.473 15 residues pruned to eliminate duplicates Z: 18 15.227 1.844 0.641 0.667 0.882 0.353 CB 1.186 18 residues pruned to eliminate duplicates Z: 15 17.448 1.940 0.453 0.753 0.929 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 35 25.853 1.923 0.647 0.712 0.824 0.500 CB 1.402 38 residues pruned to eliminate duplicates Z: 14 20.351 1.921 0.454 0.821 1.000 0.615 CB 1.530 14 residues pruned to eliminate duplicates Z: 16 17.855 1.923 0.671 0.716 0.933 0.667 CB 1.264 16 residues pruned to eliminate duplicates Z: 52 28.785 1.912 0.442 0.668 0.941 0.608 CB 1.330 52 residues pruned to eliminate duplicates Z: 14 16.687 1.979 0.440 0.703 1.000 0.615 CB 1.349 14 residues pruned to eliminate duplicates Z: 15 17.843 1.982 0.522 0.746 0.929 0.643 CB 1.367 15 residues pruned to eliminate duplicates Z: 15 18.112 1.958 0.606 0.753 0.929 0.571 CB 1.323 15 residues pruned to eliminate duplicates Z: 14 19.834 1.974 0.560 0.774 1.000 0.615 CB 1.402 14 residues pruned to eliminate duplicates Z: 10 9.442 1.822 0.568 0.569 0.778 0.444 CA 1.325 10 residues pruned to eliminate duplicates Z: 20 22.868 1.875 0.649 0.865 0.947 0.579 CB 1.312 21 residues pruned to eliminate duplicates Z: 8 15.504 1.881 0.829 0.888 1.000 0.286 CB 1.227 8 residues pruned to eliminate duplicates Z: 9 10.599 1.895 0.522 0.649 0.875 0.625 CA 1.292 9 residues pruned to eliminate duplicates Z: 28 16.255 1.747 0.460 0.655 0.889 0.481 CB 1.195 28 residues pruned to eliminate duplicates Z: 20 23.794 1.859 0.478 0.927 1.000 0.684 CB 1.392 20 residues pruned to eliminate duplicates Z: 21 20.404 1.786 0.319 0.892 1.000 0.700 CB 1.392 20 residues pruned to eliminate duplicates Z: 20 19.900 1.802 0.514 0.890 0.947 0.737 CA 1.271 20 residues pruned to eliminate duplicates Z: 19 26.120 1.890 0.619 0.923 1.000 0.833 CB 1.415 19 residues pruned to eliminate duplicates Z: 20 20.610 1.819 0.491 0.896 0.895 0.526 CA 1.395 20 residues pruned to eliminate duplicates Z: 21 20.055 1.797 0.557 0.828 0.900 0.550 CB 1.341 21 residues pruned to eliminate duplicates Z: 20 18.696 1.829 0.617 0.832 0.895 0.421 CB 1.217 20 residues pruned to eliminate duplicates Z: 21 19.680 1.795 0.530 0.885 1.000 0.550 CB 1.157 21 residues pruned to eliminate duplicates Z: 7 11.005 1.872 0.481 0.745 1.000 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 7 12.450 1.861 0.683 0.801 1.000 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 20 18.830 1.834 0.565 0.846 0.895 0.211 CB 1.250 21 residues pruned to eliminate duplicates Z: 20 19.788 1.795 0.604 0.918 0.895 0.526 CB 1.243 20 residues pruned to eliminate duplicates Z: 13 16.639 2.011 0.398 0.867 1.000 0.833 CA 1.249 13 residues pruned to eliminate duplicates Z: 13 14.859 2.000 0.465 0.729 0.917 0.583 CA 1.300 13 residues pruned to eliminate duplicates Z: 15 9.745 1.912 -0.009 0.759 0.929 0.714 CA 1.176 15 residues pruned to eliminate duplicates Z: 17 13.933 1.833 0.404 0.728 0.812 0.500 CA 1.356 17 residues pruned to eliminate duplicates Z: 13 20.350 2.009 0.523 0.836 1.000 0.583 CA 1.437 13 residues pruned to eliminate duplicates Z: 15 19.718 1.934 0.427 0.824 0.929 0.500 CB 1.553 15 residues pruned to eliminate duplicates Z: 14 16.372 2.007 0.526 0.801 0.846 0.692 CA 1.347 14 residues pruned to eliminate duplicates Z: 13 16.618 1.977 0.689 0.885 0.833 0.333 CB 1.245 13 residues pruned to eliminate duplicates Z: 15 19.464 1.763 0.736 0.772 1.000 0.500 CA 1.336 15 residues pruned to eliminate duplicates Z: 9 8.130 1.875 0.658 0.608 0.875 0.375 CA 0.954 9 residues pruned to eliminate duplicates Z: 10 8.327 1.869 0.626 0.669 0.667 0.333 CA 1.172 10 residues pruned to eliminate duplicates Z: 17 15.076 1.743 0.830 0.638 0.812 0.250 CB 1.278 17 residues pruned to eliminate duplicates Z: 14 21.422 1.860 0.975 0.756 0.923 0.385 CA 1.395 14 residues pruned to eliminate duplicates Z: 16 20.622 1.843 0.725 0.818 0.933 0.400 CA 1.362 16 residues pruned to eliminate duplicates Z: 15 14.925 1.748 0.694 0.723 0.857 0.357 CB 1.285 15 residues pruned to eliminate duplicates Z: 18 15.683 1.836 0.649 0.604 0.824 0.353 CA 1.382 18 residues pruned to eliminate duplicates Z: 15 12.682 1.768 0.640 0.747 0.786 0.357 N 1.193 15 residues pruned to eliminate duplicates Z: 20 12.425 1.745 0.518 0.551 0.842 0.421 CB 1.215 20 residues pruned to eliminate duplicates Z: 17 13.466 1.764 0.602 0.640 0.812 0.312 CB 1.285 17 residues pruned to eliminate duplicates Z: 26 17.700 1.824 0.443 0.721 0.800 0.480 CB 1.377 26 residues pruned to eliminate duplicates Z: 30 14.576 1.778 0.376 0.566 0.862 0.586 CB 1.203 36 residues pruned to eliminate duplicates Z: 16 13.138 1.854 0.574 0.711 0.867 0.600 CB 1.108 16 residues pruned to eliminate duplicates Z: 22 12.049 1.769 0.388 0.553 0.762 0.381 CB 1.335 22 residues pruned to eliminate duplicates Z: 17 13.736 1.842 0.735 0.739 0.750 0.562 CB 1.155 17 residues pruned to eliminate duplicates Z: 18 11.975 1.748 0.447 0.625 0.824 0.471 CB 1.240 18 residues pruned to eliminate duplicates Z: 21 10.872 1.771 0.494 0.552 0.700 0.450 CB 1.247 21 residues pruned to eliminate duplicates Z: 17 10.421 1.827 0.356 0.589 0.812 0.375 CB 1.189 17 residues pruned to eliminate duplicates Z: 26 18.257 1.845 0.540 0.711 0.840 0.400 CB 1.264 26 residues pruned to eliminate duplicates Z: 18 15.916 1.746 0.660 0.661 0.882 0.588 CB 1.300 18 residues pruned to eliminate duplicates Z: 40 29.191 1.876 0.626 0.757 0.872 0.564 CB 1.398 40 residues pruned to eliminate duplicates Z: 31 23.535 1.882 0.472 0.705 0.900 0.600 CB 1.430 31 residues pruned to eliminate duplicates Z: 11 12.062 1.798 0.627 0.616 0.900 0.600 CA 1.299 11 residues pruned to eliminate duplicates Z: 15 20.523 2.103 0.585 0.778 0.929 0.500 CA 1.386 15 residues pruned to eliminate duplicates Z: 18 19.975 1.929 0.671 0.716 1.000 0.765 CA 1.236 18 residues pruned to eliminate duplicates Z: 17 17.505 2.015 0.570 0.739 0.938 0.562 CA 1.191 17 residues pruned to eliminate duplicates Z: 23 21.666 1.932 0.650 0.674 0.864 0.545 CA 1.429 23 residues pruned to eliminate duplicates Z: 19 23.770 2.047 0.630 0.819 0.944 0.667 CA 1.348 19 residues pruned to eliminate duplicates Z: 22 26.779 1.992 0.753 0.825 0.952 0.714 CA 1.325 22 residues pruned to eliminate duplicates Z: 16 19.901 2.075 0.634 0.756 0.933 0.667 CA 1.293 16 residues pruned to eliminate duplicates Z: 18 20.016 2.004 0.693 0.652 0.882 0.471 CA 1.408 18 residues pruned to eliminate duplicates Z: 19 17.943 1.973 0.589 0.655 0.944 0.722 CA 1.237 19 residues pruned to eliminate duplicates Z: 19 12.445 1.853 0.641 0.612 0.778 0.611 CA 1.115 19 residues pruned to eliminate duplicates Z: 15 17.567 1.928 0.588 0.652 0.857 0.571 CB 1.553 15 residues pruned to eliminate duplicates Z: 32 26.500 1.894 0.677 0.722 0.839 0.581 CA 1.462 32 residues pruned to eliminate duplicates Z: 22 27.675 2.023 0.769 0.817 0.905 0.381 CB 1.417 22 residues pruned to eliminate duplicates Z: 19 17.969 1.954 0.718 0.632 0.833 0.222 CB 1.337 19 residues pruned to eliminate duplicates Z: 22 23.360 1.953 0.686 0.731 0.810 0.429 CB 1.554 22 residues pruned to eliminate duplicates Z: 21 30.808 2.037 0.794 0.835 0.950 0.550 CB 1.486 21 residues pruned to eliminate duplicates Z: 21 22.724 2.023 0.643 0.756 0.850 0.350 CB 1.431 21 residues pruned to eliminate duplicates Z: 10 3.237 1.592 0.384 0.216 0.667 0.444 CB 1.026 Z: 28 20.666 1.876 0.640 0.809 0.815 0.333 CB 1.212 38 residues pruned to eliminate duplicates Z: 10 9.346 1.725 0.503 0.605 0.778 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 15 13.922 1.857 0.340 0.577 1.000 0.500 CB 1.388 15 residues pruned to eliminate duplicates Z: 20 25.426 1.981 0.510 0.908 1.000 0.947 CB 1.385 20 residues pruned to eliminate duplicates Z: 21 23.021 1.970 0.601 0.848 0.900 0.700 CB 1.345 21 residues pruned to eliminate duplicates Z: 21 21.577 2.042 0.389 0.825 0.950 0.750 CB 1.351 21 residues pruned to eliminate duplicates Z: 27 19.467 1.933 0.493 0.676 0.885 0.615 CB 1.272 27 residues pruned to eliminate duplicates Z: 22 23.558 2.036 0.537 0.782 0.952 0.762 CB 1.345 22 residues pruned to eliminate duplicates Z: 19 24.167 2.058 0.448 0.871 0.944 0.722 CB 1.476 19 residues pruned to eliminate duplicates Z: 29 20.462 1.932 0.413 0.752 0.929 0.679 CB 1.219 29 residues pruned to eliminate duplicates Z: 23 20.855 1.971 0.382 0.727 0.955 0.727 CB 1.394 23 residues pruned to eliminate duplicates Z: 20 28.466 2.036 0.627 0.886 1.000 0.632 CB 1.422 22 residues pruned to eliminate duplicates Z: 20 27.997 2.014 0.750 0.871 0.947 0.684 CB 1.403 20 residues pruned to eliminate duplicates Z: 21 21.775 1.952 0.629 0.799 0.950 0.600 CB 1.241 21 residues pruned to eliminate duplicates Z: 19 23.796 2.045 0.596 0.888 1.000 0.722 CB 1.239 19 residues pruned to eliminate duplicates Z: 20 21.397 1.962 0.684 0.797 0.947 0.579 CB 1.209 20 residues pruned to eliminate duplicates Z: 27 17.160 1.943 0.415 0.738 0.885 0.615 CB 1.117 34 residues pruned to eliminate duplicates Z: 15 7.506 1.769 0.555 0.481 0.786 0.429 CB 0.946 9 residues pruned to eliminate duplicates Z: 8 5.780 1.790 0.233 0.545 0.857 0.429 CB 1.106 8 residues pruned to eliminate duplicates Z: 27 21.238 1.962 0.598 0.668 0.885 0.500 CB 1.285 27 residues pruned to eliminate duplicates Z: 11 6.505 1.590 0.501 0.479 0.800 0.300 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 3.422 1.563 0.080 0.771 1.000 1.000 CA 0.713 6 residues pruned to eliminate duplicates Z: 27 18.761 1.901 0.492 0.678 0.846 0.615 CB 1.301 27 residues pruned to eliminate duplicates Z: 20 7.764 1.706 0.574 0.398 0.684 0.474 CB 1.081 20 residues pruned to eliminate duplicates Z: 22 3.793 1.611 0.170 0.143 0.619 0.190 CB 1.102 8 residues pruned to eliminate duplicates Z: 6 3.987 1.574 0.263 0.162 1.000 0.400 O 1.355 6 residues pruned to eliminate duplicates Z: 14 11.668 1.731 0.259 0.734 1.000 0.538 CA 1.203 25 residues pruned to eliminate duplicates Z: 19 14.830 1.929 0.395 0.824 1.000 0.889 CB 0.981 19 residues pruned to eliminate duplicates Z: 52 28.810 1.923 0.490 0.659 0.902 0.627 CB 1.346 56 residues pruned to eliminate duplicates Z: 9 10.501 1.945 0.688 0.849 1.000 1.000 CB 0.838 9 residues pruned to eliminate duplicates Z: 11 6.476 1.878 0.414 0.385 0.800 0.600 CB 1.090 11 residues pruned to eliminate duplicates Z: 7 13.581 2.033 0.551 0.872 1.000 1.000 CA 1.281 7 residues pruned to eliminate duplicates Z: 14 11.653 1.932 0.432 0.691 0.923 0.692 CB 1.063 14 residues pruned to eliminate duplicates Z: 17 15.114 1.882 0.485 0.811 0.938 0.750 CB 1.100 17 residues pruned to eliminate duplicates Z: 23 20.456 1.957 0.713 0.698 0.909 0.727 CB 1.195 23 residues pruned to eliminate duplicates Z: 32 26.539 1.948 0.638 0.721 0.903 0.581 CB 1.355 32 residues pruned to eliminate duplicates Z: 44 33.814 2.000 0.702 0.719 0.884 0.698 CB 1.406 54 residues pruned to eliminate duplicates Z: 20 22.184 1.937 0.730 0.902 1.000 0.895 CB 1.084 20 residues pruned to eliminate duplicates Z: 26 29.909 2.020 0.853 0.792 0.960 0.800 CB 1.289 26 residues pruned to eliminate duplicates Z: 27 28.120 2.003 0.748 0.785 0.962 0.769 CB 1.274 27 residues pruned to eliminate duplicates Z: 17 24.248 1.994 0.799 0.715 0.938 0.750 CB 1.484 17 residues pruned to eliminate duplicates Z: 18 23.956 2.035 0.761 0.688 1.000 0.765 CB 1.364 18 residues pruned to eliminate duplicates Z: 44 30.129 1.949 0.811 0.674 0.884 0.744 CB 1.254 45 residues pruned to eliminate duplicates Z: 21 25.251 1.838 1.012 0.910 1.000 0.950 CB 1.083 21 residues pruned to eliminate duplicates Z: 19 28.612 2.006 1.044 0.918 1.000 0.778 CB 1.160 20 residues pruned to eliminate duplicates Z: 21 28.366 1.936 1.084 0.844 0.950 0.850 CB 1.232 21 residues pruned to eliminate duplicates Z: 26 33.646 2.050 0.908 0.811 1.000 0.520 CB 1.312 26 residues pruned to eliminate duplicates Z: 29 25.156 1.941 0.900 0.714 0.929 0.571 CB 1.143 29 residues pruned to eliminate duplicates Z: 11 9.455 2.042 0.220 0.564 0.900 0.400 CB 1.253 11 residues pruned to eliminate duplicates Z: 27 28.765 2.017 0.834 0.787 0.846 0.692 CB 1.400 27 residues pruned to eliminate duplicates Z: 50 33.488 1.962 0.633 0.729 0.939 0.633 CB 1.294 50 residues pruned to eliminate duplicates Z: 43 35.147 2.016 0.670 0.796 0.905 0.738 CB 1.374 43 residues pruned to eliminate duplicates Z: 7 13.826 2.053 0.289 0.717 1.000 0.500 CA 1.754 7 residues pruned to eliminate duplicates Z: 41 40.810 2.044 0.840 0.798 0.950 0.500 CB 1.391 41 residues pruned to eliminate duplicates Z: 26 23.046 1.913 0.344 0.870 0.920 0.680 CB 1.423 26 residues pruned to eliminate duplicates Z: 40 38.308 2.080 0.764 0.779 0.923 0.590 CB 1.416 40 residues pruned to eliminate duplicates Z: 35 37.242 2.066 0.805 0.781 0.971 0.706 CB 1.378 35 residues pruned to eliminate duplicates Z: 41 37.834 2.049 0.758 0.802 0.950 0.675 CB 1.342 41 residues pruned to eliminate duplicates Z: 24 25.166 1.860 0.622 0.878 0.957 0.652 CB 1.319 24 residues pruned to eliminate duplicates Z: 48 38.188 2.027 0.651 0.788 0.936 0.638 CB 1.381 48 residues pruned to eliminate duplicates Z: 38 31.893 2.020 0.645 0.738 0.973 0.649 CB 1.309 38 residues pruned to eliminate duplicates Z: 40 38.796 2.026 0.821 0.798 0.949 0.564 CB 1.368 40 residues pruned to eliminate duplicates Z: 40 36.780 2.043 0.945 0.768 0.897 0.410 CB 1.302 40 residues pruned to eliminate duplicates Z: 26 19.691 1.959 0.623 0.617 0.760 0.320 N 1.459 26 residues pruned to eliminate duplicates Z: 43 37.334 2.014 0.843 0.742 0.952 0.548 CB 1.312 43 residues pruned to eliminate duplicates Z: 43 38.913 2.037 0.909 0.770 0.929 0.476 CB 1.310 43 residues pruned to eliminate duplicates Z: 17 16.258 1.965 0.745 0.680 0.875 0.188 CB 1.147 17 residues pruned to eliminate duplicates Z: 50 39.966 2.010 0.805 0.816 0.939 0.490 CB 1.274 50 residues pruned to eliminate duplicates Z: 53 34.252 1.942 0.796 0.728 0.904 0.365 CB 1.227 53 residues pruned to eliminate duplicates Z: 10 4.068 1.763 0.041 0.629 0.889 0.556 CB 0.736 10 residues pruned to eliminate duplicates Z: 9 9.435 1.867 0.111 0.797 1.000 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 6.235 1.784 0.378 0.683 1.000 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 9 10.748 1.867 0.235 0.829 1.000 0.750 CB 1.240 9 residues pruned to eliminate duplicates Z: 9 9.014 1.881 0.029 0.845 1.000 1.000 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 9.928 1.878 0.168 0.797 1.000 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 10.608 1.893 0.190 0.826 1.000 0.875 CB 1.256 9 residues pruned to eliminate duplicates Z: 10 11.610 1.734 0.535 0.785 1.000 0.556 CB 1.131 10 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 122 B: 19 C: 30 D: 50 CC for partial structure against native data = 32.06 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1103 peaks > 0.5 sigma used to seed fragment search Space for about 338 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 31.115 2.010 0.662 0.920 0.947 0.789 CB 1.588 B: 22 31.178 1.969 0.641 0.903 1.000 0.810 CB 1.501 21 residues pruned to eliminate duplicates C: 19 18.195 1.859 0.324 0.838 0.944 0.611 CB 1.378 D: 25 22.318 1.970 0.700 0.768 0.833 0.583 CA 1.287 E: 11 13.900 1.920 0.286 0.885 0.900 0.500 CA 1.429 F: 36 29.178 2.032 0.439 0.653 0.914 0.543 CB 1.601 11 residues pruned to eliminate duplicates G: 8 17.864 1.910 0.660 0.864 1.000 0.857 CB 1.561 8 residues pruned to eliminate duplicates H: 20 17.628 1.776 0.217 0.893 0.947 0.842 CB 1.417 19 residues pruned to eliminate duplicates I: 21 19.146 1.864 0.542 0.876 0.950 0.650 CB 1.140 J: 20 22.350 2.039 0.572 0.833 0.895 0.842 CA 1.342 19 residues pruned to eliminate duplicates K: 19 30.542 2.039 1.037 0.917 0.944 0.722 CB 1.295 15 residues pruned to eliminate duplicates L: 18 18.847 1.976 0.644 0.870 0.824 0.529 CB 1.247 18 residues pruned to eliminate duplicates M: 6 8.786 2.189 0.371 0.837 0.800 0.600 CB 1.224 6 residues pruned to eliminate duplicates N: 13 14.036 1.936 0.543 0.893 0.917 0.917 CA 1.062 13 residues pruned to eliminate duplicates O: 9 9.467 1.787 0.407 0.737 0.750 0.625 CA 1.435 9 residues pruned to eliminate duplicates P: 21 34.732 1.984 0.851 0.892 1.000 0.500 CB 1.519 20 residues pruned to eliminate duplicates Q: 9 9.504 1.719 0.516 0.824 0.750 0.625 CA 1.299 R: 26 23.130 1.849 0.443 0.911 1.000 0.920 CB 1.229 21 residues pruned to eliminate duplicates S: 19 19.011 1.833 0.444 0.848 0.889 0.611 CA 1.412 19 residues pruned to eliminate duplicates T: 16 15.678 1.885 0.266 0.801 0.933 0.667 CA 1.396 8 residues pruned to eliminate duplicates U: 20 16.271 1.855 0.297 0.856 0.895 0.632 CB 1.278 20 residues pruned to eliminate duplicates V: 15 15.886 1.879 0.781 0.793 0.857 0.643 CB 1.145 15 residues pruned to eliminate duplicates W: 19 24.022 2.038 0.608 0.903 1.000 0.889 CB 1.232 19 residues pruned to eliminate duplicates X: 20 20.075 1.766 0.503 0.805 1.000 0.632 CA 1.330 20 residues pruned to eliminate duplicates Y: 21 25.895 1.926 0.690 0.865 0.850 0.700 CB 1.534 21 residues pruned to eliminate duplicates Z: 25 22.487 1.839 0.615 0.808 0.958 0.625 CA 1.232 28 residues pruned to eliminate duplicates Z: 27 20.561 1.800 0.712 0.800 0.923 0.423 CB 1.091 25 residues pruned to eliminate duplicates Z: 28 23.141 1.921 0.541 0.780 0.926 0.741 CA 1.269 24 residues pruned to eliminate duplicates Z: 19 23.483 2.005 0.559 0.844 0.889 0.611 CB 1.482 19 residues pruned to eliminate duplicates Z: 21 32.455 1.993 0.753 0.880 0.950 0.550 CB 1.585 21 residues pruned to eliminate duplicates Z: 19 20.328 1.887 0.445 0.871 1.000 0.833 CB 1.282 19 residues pruned to eliminate duplicates Z: 8 10.594 1.823 0.431 0.756 0.857 0.429 CA 1.425 8 residues pruned to eliminate duplicates Z: 9 22.220 1.981 1.103 0.874 1.000 0.750 CB 1.373 9 residues pruned to eliminate duplicates Z: 20 21.123 1.823 0.431 0.871 1.000 0.842 CB 1.355 20 residues pruned to eliminate duplicates Z: 6 7.284 2.098 0.274 0.821 0.800 0.800 CB 1.154 6 residues pruned to eliminate duplicates Z: 25 18.259 1.802 0.458 0.866 0.875 0.542 CB 1.187 14 residues pruned to eliminate duplicates Z: 22 20.289 1.883 0.553 0.817 0.905 0.524 CB 1.270 Z: 28 23.415 1.903 0.598 0.778 0.889 0.630 CB 1.304 29 residues pruned to eliminate duplicates Z: 24 27.414 1.949 0.605 0.917 1.000 0.826 CB 1.290 24 residues pruned to eliminate duplicates Z: 22 24.476 1.949 0.546 0.858 0.905 0.667 CB 1.443 22 residues pruned to eliminate duplicates Z: 21 26.285 1.880 0.673 0.886 0.950 0.800 CB 1.420 22 residues pruned to eliminate duplicates Z: 20 25.525 1.901 0.760 0.879 1.000 0.579 CB 1.269 20 residues pruned to eliminate duplicates Z: 16 20.148 2.024 0.575 0.898 0.933 0.733 CA 1.251 16 residues pruned to eliminate duplicates Z: 21 36.708 1.996 0.887 0.915 1.000 0.700 CB 1.541 22 residues pruned to eliminate duplicates Z: 18 17.385 1.808 0.310 0.892 1.000 0.706 CB 1.279 18 residues pruned to eliminate duplicates Z: 28 23.938 1.923 0.559 0.801 0.926 0.741 CA 1.276 28 residues pruned to eliminate duplicates Z: 19 26.952 2.017 0.954 0.923 0.944 0.667 CB 1.199 19 residues pruned to eliminate duplicates Z: 16 11.947 1.796 0.422 0.831 1.000 0.533 CB 0.908 17 residues pruned to eliminate duplicates Z: 23 22.413 1.800 0.767 0.854 0.955 0.727 CB 1.163 23 residues pruned to eliminate duplicates Z: 15 16.179 1.943 0.070 0.866 1.000 0.786 CA 1.522 16 residues pruned to eliminate duplicates Z: 6 17.144 2.125 0.906 0.635 1.000 0.600 CA 1.668 6 residues pruned to eliminate duplicates Z: 21 21.642 1.817 0.817 0.864 1.000 0.900 CB 1.074 21 residues pruned to eliminate duplicates Z: 24 24.691 1.907 0.416 0.943 1.000 0.913 CA 1.322 24 residues pruned to eliminate duplicates Z: 10 11.486 1.745 0.382 0.849 1.000 0.778 CB 1.177 9 residues pruned to eliminate duplicates Z: 11 12.858 1.816 0.222 0.808 1.000 0.600 CB 1.401 Z: 22 20.862 1.980 0.759 0.821 0.857 0.571 CB 1.154 22 residues pruned to eliminate duplicates Z: 20 28.626 1.957 0.575 0.902 1.000 0.684 CB 1.520 20 residues pruned to eliminate duplicates Z: 11 13.118 1.934 0.112 0.858 0.900 0.600 CA 1.578 11 residues pruned to eliminate duplicates Z: 14 17.235 1.818 0.640 0.800 0.846 0.538 N 1.458 10 residues pruned to eliminate duplicates Z: 27 18.809 1.852 0.577 0.687 0.923 0.538 CB 1.153 27 residues pruned to eliminate duplicates Z: 15 21.039 1.948 0.476 0.892 0.929 0.500 CB 1.513 15 residues pruned to eliminate duplicates Z: 9 14.337 1.879 0.661 0.809 0.875 0.625 CA 1.418 9 residues pruned to eliminate duplicates Z: 24 20.778 1.905 0.488 0.749 0.913 0.652 CB 1.340 24 residues pruned to eliminate duplicates Z: 25 26.241 1.912 0.732 0.909 0.875 0.417 CB 1.313 25 residues pruned to eliminate duplicates Z: 25 19.306 1.834 0.302 0.876 0.917 0.708 CB 1.308 24 residues pruned to eliminate duplicates Z: 21 29.384 1.907 0.633 0.905 1.000 0.850 CA 1.503 21 residues pruned to eliminate duplicates Z: 21 23.982 1.912 0.927 0.891 0.950 0.700 CB 1.102 20 residues pruned to eliminate duplicates Z: 7 6.221 1.766 0.242 0.715 1.000 0.500 CB 0.953 Z: 13 17.109 1.889 0.740 0.866 1.000 0.833 CB 1.099 14 residues pruned to eliminate duplicates Z: 20 15.001 1.741 0.292 0.853 1.000 0.789 CA 1.131 20 residues pruned to eliminate duplicates Z: 15 16.582 1.947 0.238 0.798 0.929 0.571 CB 1.526 15 residues pruned to eliminate duplicates Z: 10 15.358 1.778 0.433 0.830 1.000 0.556 CB 1.511 10 residues pruned to eliminate duplicates Z: 19 23.422 1.917 0.627 0.883 1.000 0.556 CB 1.280 19 residues pruned to eliminate duplicates Z: 19 23.049 1.969 0.394 0.868 1.000 0.833 CB 1.447 19 residues pruned to eliminate duplicates Z: 19 15.793 1.810 0.250 0.858 1.000 0.833 CA 1.211 19 residues pruned to eliminate duplicates Z: 22 21.617 1.823 0.349 0.909 0.952 0.810 CA 1.429 22 residues pruned to eliminate duplicates Z: 21 21.160 1.836 0.572 0.874 1.000 0.800 CB 1.193 21 residues pruned to eliminate duplicates Z: 20 18.604 1.848 0.379 0.859 0.895 0.421 CB 1.378 20 residues pruned to eliminate duplicates Z: 21 23.214 1.947 0.761 0.843 0.900 0.500 CB 1.252 20 residues pruned to eliminate duplicates Z: 22 19.867 1.937 0.569 0.810 0.857 0.667 CA 1.271 22 residues pruned to eliminate duplicates Z: 24 24.599 1.814 0.702 0.888 0.870 0.435 CB 1.376 24 residues pruned to eliminate duplicates Z: 27 24.832 1.971 0.476 0.799 0.923 0.731 CA 1.396 27 residues pruned to eliminate duplicates Z: 13 15.289 1.943 0.210 0.876 1.000 0.667 CB 1.364 11 residues pruned to eliminate duplicates Z: 20 24.647 1.945 0.750 0.887 0.947 0.579 CB 1.264 20 residues pruned to eliminate duplicates Z: 19 23.577 1.825 0.512 0.877 1.000 0.722 CA 1.462 19 residues pruned to eliminate duplicates Z: 20 26.131 2.010 0.501 0.851 1.000 0.842 CB 1.471 20 residues pruned to eliminate duplicates Z: 7 8.702 1.815 0.202 0.836 0.833 0.667 CB 1.462 7 residues pruned to eliminate duplicates Z: 12 18.153 1.890 0.755 0.893 0.818 0.545 CA 1.447 12 residues pruned to eliminate duplicates Z: 13 18.675 1.931 0.481 0.822 1.000 0.583 CB 1.426 13 residues pruned to eliminate duplicates Z: 11 12.465 1.929 0.354 0.818 0.800 0.500 CB 1.431 11 residues pruned to eliminate duplicates Z: 16 12.258 1.835 0.328 0.824 0.800 0.467 CB 1.226 16 residues pruned to eliminate duplicates Z: 20 30.038 1.986 0.652 0.892 1.000 0.632 CB 1.509 20 residues pruned to eliminate duplicates Z: 20 17.325 1.855 0.528 0.875 0.842 0.421 CB 1.211 20 residues pruned to eliminate duplicates Z: 25 24.341 1.886 0.603 0.815 0.958 0.583 CA 1.304 25 residues pruned to eliminate duplicates Z: 21 28.361 1.974 0.612 0.873 0.950 0.700 CB 1.528 21 residues pruned to eliminate duplicates Z: 15 16.072 1.976 0.257 0.782 0.929 0.429 CB 1.454 15 residues pruned to eliminate duplicates Z: 11 16.815 1.946 0.256 0.885 1.000 1.000 CB 1.570 11 residues pruned to eliminate duplicates Z: 20 18.910 1.878 0.333 0.879 1.000 0.842 CB 1.257 20 residues pruned to eliminate duplicates Z: 26 27.351 1.896 0.799 0.905 0.880 0.480 CB 1.297 26 residues pruned to eliminate duplicates Z: 22 23.061 1.787 0.461 0.801 1.000 0.571 CA 1.481 22 residues pruned to eliminate duplicates Z: 20 25.126 1.930 0.552 0.868 0.895 0.737 CA 1.572 20 residues pruned to eliminate duplicates Z: 12 16.678 1.859 0.399 0.894 1.000 0.636 CB 1.387 12 residues pruned to eliminate duplicates Z: 54 34.051 1.904 0.622 0.721 0.943 0.547 CB 1.315 45 residues pruned to eliminate duplicates Z: 20 20.084 1.881 0.387 0.860 1.000 0.526 CB 1.299 20 residues pruned to eliminate duplicates Z: 20 19.232 1.871 0.509 0.903 0.895 0.368 CB 1.245 20 residues pruned to eliminate duplicates Z: 18 14.754 1.791 0.599 0.909 1.000 1.000 CB 0.887 18 residues pruned to eliminate duplicates Z: 19 16.140 1.834 0.585 0.796 0.778 0.500 CB 1.298 19 residues pruned to eliminate duplicates Z: 14 12.400 1.820 0.391 0.641 0.846 0.692 CB 1.408 14 residues pruned to eliminate duplicates Z: 9 13.701 1.855 0.655 0.891 0.875 0.500 CA 1.297 9 residues pruned to eliminate duplicates Z: 19 17.438 1.866 0.460 0.852 0.889 0.333 CB 1.255 19 residues pruned to eliminate duplicates Z: 9 8.574 1.552 0.527 0.848 0.875 0.750 O 1.085 9 residues pruned to eliminate duplicates Z: 6 3.790 1.548 -0.082 0.544 1.000 0.600 C 1.143 Z: 13 22.737 1.936 0.672 0.918 1.000 0.583 CB 1.430 13 residues pruned to eliminate duplicates Z: 8 2.296 1.574 0.546 0.322 0.857 0.429 CB 0.506 8 residues pruned to eliminate duplicates Z: 20 29.374 1.996 0.786 0.902 0.947 0.316 CB 1.422 20 residues pruned to eliminate duplicates Z: 21 27.010 1.981 1.037 0.853 0.900 0.600 CB 1.229 21 residues pruned to eliminate duplicates Z: 12 17.894 1.994 0.380 0.863 0.909 0.727 CB 1.582 12 residues pruned to eliminate duplicates Z: 19 16.632 1.902 0.454 0.813 0.944 0.556 CB 1.143 19 residues pruned to eliminate duplicates Z: 8 3.271 1.470 0.134 0.346 0.714 0.286 CA 1.228 Z: 16 14.131 1.888 0.218 0.805 1.000 0.667 CB 1.216 15 residues pruned to eliminate duplicates Z: 20 10.593 1.678 0.651 0.609 0.789 0.474 CB 1.002 20 residues pruned to eliminate duplicates Z: 12 8.818 1.702 0.457 0.660 0.818 0.364 CB 1.130 12 residues pruned to eliminate duplicates Z: 7 4.366 1.470 0.270 0.615 0.833 0.667 CB 1.027 7 residues pruned to eliminate duplicates Z: 6 6.003 1.498 0.441 0.840 1.000 0.800 N 0.928 6 residues pruned to eliminate duplicates Z: 14 14.614 1.891 0.511 0.877 0.923 0.769 CA 1.117 14 residues pruned to eliminate duplicates Z: 7 6.849 1.487 0.193 0.773 1.000 0.333 CB 1.237 Z: 25 22.649 1.937 1.016 0.773 0.917 0.542 CB 1.015 25 residues pruned to eliminate duplicates Z: 15 19.620 1.733 0.539 0.844 1.000 0.571 O 1.463 15 residues pruned to eliminate duplicates Z: 19 16.085 1.915 0.517 0.867 0.833 0.389 CB 1.146 19 residues pruned to eliminate duplicates Z: 6 3.198 1.537 0.744 0.302 0.600 0.200 N 1.108 Z: 13 19.238 1.979 0.458 0.886 0.917 0.583 CB 1.515 13 residues pruned to eliminate duplicates Z: 8 4.675 1.363 1.124 0.525 0.714 0.286 N 0.834 Z: 20 21.441 1.964 0.870 0.903 0.895 0.526 CB 1.067 20 residues pruned to eliminate duplicates Z: 8 11.564 1.757 0.210 0.876 1.000 0.857 CB 1.494 8 residues pruned to eliminate duplicates Z: 17 20.661 1.855 0.478 0.858 0.938 0.438 CA 1.479 18 residues pruned to eliminate duplicates Z: 8 16.509 1.796 0.892 0.892 1.000 0.571 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 3.492 1.421 0.203 0.626 1.000 0.800 CB 0.812 Z: 21 15.092 1.744 0.316 0.854 0.900 0.600 CB 1.206 21 residues pruned to eliminate duplicates Z: 19 13.710 1.817 0.408 0.850 0.944 0.778 CB 0.991 19 residues pruned to eliminate duplicates Z: 6 4.912 1.899 0.160 0.850 1.000 0.800 CB 0.738 6 residues pruned to eliminate duplicates Z: 20 17.697 1.798 0.535 0.859 0.895 0.316 CB 1.210 20 residues pruned to eliminate duplicates Z: 10 12.703 1.987 0.341 0.768 0.778 0.667 CB 1.612 10 residues pruned to eliminate duplicates Z: 12 15.337 1.885 0.658 0.862 0.909 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 19 18.266 1.846 0.407 0.890 0.889 0.278 CB 1.342 19 residues pruned to eliminate duplicates Z: 16 17.224 1.876 0.222 0.873 0.933 0.600 CA 1.515 16 residues pruned to eliminate duplicates Z: 20 19.505 1.825 0.423 0.892 0.895 0.368 CB 1.384 20 residues pruned to eliminate duplicates Z: 9 12.209 1.748 0.636 0.899 1.000 1.000 CB 1.080 10 residues pruned to eliminate duplicates 6 1.221 1.022 0.599 0.307 0.800 0.400 CB 0.518 ? Z: 24 19.589 1.860 0.620 0.795 0.826 0.609 CB 1.267 24 residues pruned to eliminate duplicates Z: 20 18.227 1.772 0.524 0.888 0.895 0.684 CB 1.247 20 residues pruned to eliminate duplicates Z: 20 17.966 1.830 0.502 0.883 0.895 0.421 CB 1.213 20 residues pruned to eliminate duplicates Z: 8 3.298 1.529 0.356 0.346 0.571 0.286 N 1.244 8 residues pruned to eliminate duplicates Z: 8 6.300 1.646 0.523 0.848 0.714 0.429 CB 0.986 5 residues pruned to eliminate duplicates Z: 21 21.846 1.868 0.609 0.860 1.000 0.650 CB 1.195 21 residues pruned to eliminate duplicates Z: 32 27.424 1.879 0.521 0.862 0.968 0.645 CB 1.307 58 residues pruned to eliminate duplicates Z: 8 7.844 1.722 0.254 0.898 1.000 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 8 8.024 1.607 0.283 0.731 1.000 0.571 CA 1.194 11 residues pruned to eliminate duplicates Z: 12 16.386 2.000 0.506 0.846 1.000 0.818 CB 1.219 12 residues pruned to eliminate duplicates Z: 25 16.378 1.736 0.139 0.870 1.000 0.792 CB 1.234 25 residues pruned to eliminate duplicates Z: 12 13.217 1.844 0.858 0.756 0.909 0.727 CB 1.019 12 residues pruned to eliminate duplicates Z: 19 18.422 1.933 0.521 0.888 1.000 0.722 CB 1.065 19 residues pruned to eliminate duplicates Z: 6 3.959 1.565 0.304 0.441 0.800 0.800 N 1.153 Z: 11 17.225 1.843 0.804 0.871 0.800 0.300 CB 1.493 11 residues pruned to eliminate duplicates Z: 13 15.729 1.819 0.474 0.866 0.917 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 21 21.659 1.810 0.363 0.913 1.000 0.700 CA 1.390 20 residues pruned to eliminate duplicates Z: 16 8.926 1.811 0.332 0.858 0.800 0.667 CA 0.879 Z: 9 9.300 1.494 0.918 0.848 1.000 0.750 CB 0.852 9 residues pruned to eliminate duplicates Z: 15 12.367 1.961 -0.069 0.841 1.000 0.714 CA 1.351 15 residues pruned to eliminate duplicates Z: 23 18.579 1.801 0.455 0.919 1.000 0.636 CA 1.065 16 residues pruned to eliminate duplicates Z: 9 7.385 1.892 0.280 0.705 0.625 0.375 CA 1.431 9 residues pruned to eliminate duplicates Z: 16 11.922 1.586 0.360 0.717 1.000 0.667 CB 1.173 16 residues pruned to eliminate duplicates Z: 12 19.007 1.947 0.674 0.851 0.909 0.818 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 12.715 1.778 0.564 0.832 0.875 0.375 CB 1.387 6 residues pruned to eliminate duplicates Z: 12 15.013 1.927 0.331 0.839 0.909 0.545 CB 1.450 12 residues pruned to eliminate duplicates Z: 31 26.348 1.868 0.611 0.895 0.933 0.700 CB 1.228 62 residues pruned to eliminate duplicates Z: 10 9.361 1.586 0.226 0.817 1.000 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 8 5.251 1.641 -0.003 0.804 1.000 0.857 CB 0.930 8 residues pruned to eliminate duplicates 6 1.897 1.368 -0.013 0.561 0.800 0.600 CB 0.740 ? Z: 7 2.283 1.217 0.523 0.366 0.833 0.500 CB 0.697 Z: 7 5.467 1.623 0.511 0.477 0.833 0.167 CB 1.119 Z: 7 2.912 1.453 0.019 0.325 0.833 0.667 CB 1.168 Z: 38 23.136 1.888 0.556 0.608 0.892 0.595 CB 1.311 14 residues pruned to eliminate duplicates Z: 19 14.869 1.767 0.540 0.890 0.944 0.833 CB 0.981 20 residues pruned to eliminate duplicates Z: 15 20.159 1.965 0.569 0.905 0.857 0.429 CB 1.451 15 residues pruned to eliminate duplicates Z: 13 11.744 1.805 0.444 0.647 0.750 0.417 O 1.512 13 residues pruned to eliminate duplicates Z: 20 25.436 1.895 0.656 0.882 1.000 0.632 CB 1.346 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 14.587 1.835 0.217 0.878 1.000 0.857 CA 1.267 16 residues pruned to eliminate duplicates Z: 15 18.520 2.021 0.173 0.841 1.000 0.714 CB 1.556 15 residues pruned to eliminate duplicates Z: 15 14.478 1.934 0.278 0.673 0.929 0.714 CB 1.437 15 residues pruned to eliminate duplicates Z: 11 19.048 2.084 0.381 0.906 1.000 0.900 CB 1.488 11 residues pruned to eliminate duplicates Z: 15 20.561 1.955 0.569 0.780 1.000 0.714 CA 1.399 15 residues pruned to eliminate duplicates Z: 16 14.932 1.898 0.415 0.717 0.800 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 12 18.014 2.069 0.312 0.835 1.000 0.818 CB 1.499 12 residues pruned to eliminate duplicates Z: 16 16.928 1.894 0.258 0.768 1.000 0.667 CA 1.447 16 residues pruned to eliminate duplicates Z: 13 9.999 1.986 0.173 0.703 0.750 0.500 CA 1.374 13 residues pruned to eliminate duplicates Z: 9 11.599 1.965 0.439 0.692 1.000 0.625 CA 1.217 9 residues pruned to eliminate duplicates Z: 12 9.982 1.950 0.425 0.693 0.818 0.455 CB 1.109 12 residues pruned to eliminate duplicates Z: 13 20.540 1.914 0.689 0.838 0.917 0.333 CA 1.496 13 residues pruned to eliminate duplicates Z: 28 19.861 1.893 0.480 0.728 0.889 0.444 CB 1.250 28 residues pruned to eliminate duplicates Z: 16 15.550 1.819 0.488 0.729 0.867 0.333 CA 1.392 16 residues pruned to eliminate duplicates Z: 18 17.675 1.703 0.632 0.713 0.882 0.294 CA 1.441 18 residues pruned to eliminate duplicates Z: 7 5.734 1.606 0.774 0.558 0.667 0.333 O 1.164 7 residues pruned to eliminate duplicates Z: 17 15.568 1.794 0.555 0.713 0.875 0.500 CB 1.314 17 residues pruned to eliminate duplicates Z: 19 12.825 1.734 0.632 0.641 0.778 0.500 CB 1.204 19 residues pruned to eliminate duplicates Z: 27 12.394 1.891 0.441 0.590 0.654 0.462 CB 1.251 27 residues pruned to eliminate duplicates Z: 17 16.855 1.805 0.713 0.747 0.875 0.500 CB 1.249 17 residues pruned to eliminate duplicates Z: 18 13.825 1.813 0.365 0.755 0.882 0.471 CB 1.224 18 residues pruned to eliminate duplicates Z: 20 9.898 1.706 0.518 0.563 0.842 0.368 CB 0.979 20 residues pruned to eliminate duplicates Z: 26 13.490 1.753 0.586 0.544 0.760 0.360 CB 1.223 26 residues pruned to eliminate duplicates Z: 19 11.025 1.674 0.523 0.584 0.833 0.389 CB 1.128 19 residues pruned to eliminate duplicates Z: 29 25.062 1.962 0.612 0.698 0.857 0.571 CB 1.458 28 residues pruned to eliminate duplicates Z: 6 5.341 1.655 0.384 0.604 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 42 21.012 1.811 0.541 0.579 0.805 0.537 CB 1.354 42 residues pruned to eliminate duplicates Z: 18 9.088 1.704 0.411 0.543 0.824 0.412 CB 1.068 18 residues pruned to eliminate duplicates Z: 34 25.127 1.943 0.472 0.689 0.909 0.576 CA 1.415 34 residues pruned to eliminate duplicates Z: 34 20.102 1.840 0.572 0.619 0.879 0.394 CB 1.230 34 residues pruned to eliminate duplicates Z: 38 25.715 1.917 0.475 0.668 0.865 0.514 CB 1.480 38 residues pruned to eliminate duplicates Z: 17 23.552 2.096 0.567 0.741 1.000 0.625 CA 1.445 17 residues pruned to eliminate duplicates Z: 20 23.752 1.999 0.612 0.690 0.947 0.526 CB 1.500 20 residues pruned to eliminate duplicates Z: 22 23.477 2.008 0.713 0.768 0.857 0.429 CA 1.371 22 residues pruned to eliminate duplicates Z: 20 22.821 2.060 0.697 0.736 0.789 0.474 CA 1.535 20 residues pruned to eliminate duplicates Z: 23 19.368 1.964 0.563 0.621 0.864 0.500 CB 1.390 23 residues pruned to eliminate duplicates Z: 22 24.624 1.979 0.590 0.739 0.952 0.571 CA 1.447 22 residues pruned to eliminate duplicates Z: 32 20.917 1.916 0.444 0.714 0.839 0.387 CB 1.333 32 residues pruned to eliminate duplicates Z: 19 22.910 1.993 0.839 0.673 0.889 0.389 CA 1.413 19 residues pruned to eliminate duplicates Z: 18 19.501 2.080 0.564 0.703 0.824 0.529 CA 1.467 18 residues pruned to eliminate duplicates Z: 19 19.022 2.027 0.607 0.691 0.889 0.444 CA 1.300 19 residues pruned to eliminate duplicates Z: 19 18.427 1.992 0.650 0.705 0.944 0.722 CA 1.161 19 residues pruned to eliminate duplicates Z: 22 20.848 1.989 0.692 0.664 0.810 0.619 CB 1.434 22 residues pruned to eliminate duplicates Z: 17 19.240 2.104 0.504 0.691 0.938 0.750 CA 1.361 17 residues pruned to eliminate duplicates Z: 25 21.514 1.995 0.540 0.692 0.792 0.458 CA 1.515 25 residues pruned to eliminate duplicates Z: 36 26.073 1.985 0.509 0.731 0.800 0.514 CB 1.495 34 residues pruned to eliminate duplicates Z: 20 22.039 2.044 0.460 0.831 0.895 0.579 CA 1.423 20 residues pruned to eliminate duplicates Z: 19 23.452 1.998 0.620 0.855 1.000 0.667 CA 1.261 19 residues pruned to eliminate duplicates Z: 42 20.540 1.905 0.534 0.682 0.756 0.341 CB 1.228 42 residues pruned to eliminate duplicates Z: 35 27.294 2.013 0.566 0.716 0.853 0.676 CB 1.431 35 residues pruned to eliminate duplicates Z: 35 28.335 2.020 0.701 0.734 0.824 0.559 CB 1.391 35 residues pruned to eliminate duplicates Z: 16 14.853 1.909 0.573 0.670 0.933 0.467 CB 1.170 16 residues pruned to eliminate duplicates Z: 17 16.262 1.927 0.685 0.646 0.812 0.500 CB 1.344 17 residues pruned to eliminate duplicates Z: 15 17.844 1.971 0.660 0.725 0.929 0.643 CB 1.282 15 residues pruned to eliminate duplicates Z: 15 11.920 1.898 0.365 0.637 0.786 0.571 CB 1.376 15 residues pruned to eliminate duplicates Z: 16 15.083 1.966 0.627 0.656 0.733 0.400 CB 1.435 16 residues pruned to eliminate duplicates Z: 38 22.811 1.972 0.613 0.713 0.811 0.405 CB 1.200 38 residues pruned to eliminate duplicates Z: 35 25.058 1.947 0.367 0.723 0.882 0.647 CB 1.496 33 residues pruned to eliminate duplicates Z: 12 17.086 1.855 0.416 0.841 0.909 0.364 CA 1.609 12 residues pruned to eliminate duplicates Z: 16 15.732 1.851 0.580 0.650 0.867 0.600 CB 1.393 16 residues pruned to eliminate duplicates Z: 20 15.574 1.880 0.477 0.593 0.895 0.737 CB 1.315 20 residues pruned to eliminate duplicates Z: 57 37.904 1.985 0.463 0.741 0.929 0.679 CB 1.514 57 residues pruned to eliminate duplicates Z: 17 17.030 1.923 0.687 0.661 0.875 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 16 15.978 1.947 0.463 0.676 0.933 0.533 CB 1.319 16 residues pruned to eliminate duplicates Z: 22 28.491 2.013 0.515 0.869 0.952 0.762 CB 1.563 22 residues pruned to eliminate duplicates Z: 22 29.519 2.022 0.563 0.864 0.952 0.762 CB 1.568 22 residues pruned to eliminate duplicates Z: 22 27.701 2.003 0.462 0.869 0.952 0.667 CA 1.584 22 residues pruned to eliminate duplicates Z: 16 16.256 1.998 0.201 0.759 1.000 0.800 CA 1.388 16 residues pruned to eliminate duplicates Z: 34 24.050 1.987 0.441 0.692 0.939 0.667 CB 1.306 34 residues pruned to eliminate duplicates Z: 20 34.455 2.051 0.726 0.928 1.000 0.737 CB 1.564 20 residues pruned to eliminate duplicates Z: 30 24.697 1.964 0.520 0.774 0.931 0.655 CB 1.295 30 residues pruned to eliminate duplicates Z: 19 27.765 2.048 0.535 0.876 1.000 0.667 CB 1.513 19 residues pruned to eliminate duplicates Z: 19 26.522 2.084 0.487 0.843 0.889 0.722 CB 1.689 19 residues pruned to eliminate duplicates Z: 20 25.333 2.016 0.703 0.819 0.947 0.526 CB 1.355 20 residues pruned to eliminate duplicates Z: 17 24.568 2.021 0.660 0.824 0.875 0.312 CB 1.580 17 residues pruned to eliminate duplicates Z: 20 29.297 2.079 0.640 0.922 0.947 0.526 CB 1.463 20 residues pruned to eliminate duplicates Z: 21 24.971 1.939 0.832 0.758 0.850 0.400 CB 1.470 21 residues pruned to eliminate duplicates Z: 31 23.671 1.938 0.666 0.731 0.867 0.467 CB 1.255 31 residues pruned to eliminate duplicates Z: 20 19.324 1.916 0.595 0.713 0.789 0.368 CB 1.515 20 residues pruned to eliminate duplicates Z: 17 24.353 2.072 0.851 0.830 0.812 0.250 CB 1.469 17 residues pruned to eliminate duplicates Z: 20 21.617 2.029 0.742 0.755 0.842 0.263 CB 1.328 20 residues pruned to eliminate duplicates Z: 15 24.733 2.102 0.796 0.858 0.857 0.286 CB 1.504 15 residues pruned to eliminate duplicates Z: 22 19.696 1.994 0.709 0.726 0.857 0.571 CB 1.201 22 residues pruned to eliminate duplicates Z: 25 19.325 1.982 0.635 0.725 0.875 0.250 CB 1.135 25 residues pruned to eliminate duplicates Z: 29 21.979 1.976 0.670 0.747 0.857 0.429 CB 1.177 29 residues pruned to eliminate duplicates Z: 27 23.161 2.028 0.634 0.764 0.885 0.346 CB 1.226 27 residues pruned to eliminate duplicates Z: 17 8.233 1.568 0.579 0.476 0.812 0.375 CB 1.048 17 residues pruned to eliminate duplicates Z: 14 9.359 1.761 0.348 0.543 1.000 0.769 CB 1.048 14 residues pruned to eliminate duplicates Z: 28 17.867 1.834 0.583 0.583 0.852 0.296 CB 1.284 28 residues pruned to eliminate duplicates Z: 14 4.958 1.605 0.370 0.384 0.846 0.231 CB 0.836 14 residues pruned to eliminate duplicates Z: 23 22.519 2.042 0.629 0.778 0.864 0.455 CB 1.309 23 residues pruned to eliminate duplicates Z: 34 28.307 1.972 0.699 0.740 0.879 0.576 CB 1.349 34 residues pruned to eliminate duplicates Z: 26 21.149 1.863 0.504 0.909 0.920 0.800 CA 1.165 26 residues pruned to eliminate duplicates Z: 25 31.336 1.909 0.800 0.880 1.000 0.833 CB 1.349 25 residues pruned to eliminate duplicates Z: 24 20.250 1.899 0.512 0.904 0.957 0.696 CA 1.095 24 residues pruned to eliminate duplicates Z: 39 25.053 1.868 0.697 0.615 0.816 0.447 CB 1.409 39 residues pruned to eliminate duplicates Z: 33 24.167 1.911 0.473 0.750 0.906 0.500 CB 1.340 33 residues pruned to eliminate duplicates Z: 27 22.938 1.868 0.532 0.812 0.885 0.577 CB 1.355 27 residues pruned to eliminate duplicates Z: 17 17.879 1.960 0.604 0.794 0.875 0.750 CA 1.256 17 residues pruned to eliminate duplicates Z: 19 18.956 1.899 0.650 0.863 0.833 0.667 CA 1.255 19 residues pruned to eliminate duplicates Z: 24 22.471 1.937 0.549 0.899 0.913 0.739 CB 1.223 24 residues pruned to eliminate duplicates Z: 26 24.491 1.868 0.642 0.856 0.880 0.600 CB 1.338 25 residues pruned to eliminate duplicates Z: 24 23.238 1.873 0.571 0.922 0.913 0.739 CB 1.267 25 residues pruned to eliminate duplicates Z: 25 19.752 1.899 0.443 0.905 0.875 0.667 CB 1.197 25 residues pruned to eliminate duplicates Z: 23 20.167 1.851 0.632 0.787 0.909 0.545 CA 1.217 23 residues pruned to eliminate duplicates Z: 20 14.350 1.819 0.494 0.734 0.842 0.684 CB 1.166 20 residues pruned to eliminate duplicates Z: 19 19.617 1.777 0.659 0.842 1.000 0.722 CB 1.168 18 residues pruned to eliminate duplicates Z: 23 23.746 1.867 0.521 0.899 0.955 0.591 CB 1.335 23 residues pruned to eliminate duplicates Z: 20 20.263 1.751 0.687 0.853 1.000 0.474 CB 1.163 19 residues pruned to eliminate duplicates Z: 19 20.488 1.774 0.667 0.893 1.000 0.778 CB 1.172 20 residues pruned to eliminate duplicates Z: 18 12.796 1.798 0.438 0.866 0.824 0.588 CB 1.067 18 residues pruned to eliminate duplicates Z: 9 10.591 1.804 0.436 0.821 0.875 0.750 CB 1.251 9 residues pruned to eliminate duplicates Z: 18 17.705 1.794 0.779 0.821 0.882 0.529 CB 1.154 18 residues pruned to eliminate duplicates Z: 8 10.335 1.796 0.745 0.771 0.857 0.143 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 12.077 1.727 0.723 0.721 0.875 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 13 12.292 1.739 0.703 0.843 0.833 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 22 15.152 1.756 0.781 0.871 0.714 0.429 CB 1.080 21 residues pruned to eliminate duplicates Z: 8 17.813 2.011 0.582 0.874 1.000 0.429 CA 1.540 8 residues pruned to eliminate duplicates Z: 19 24.691 1.947 0.678 0.848 0.944 0.500 CB 1.399 21 residues pruned to eliminate duplicates Z: 18 19.162 1.879 0.289 0.834 1.000 0.588 CB 1.439 18 residues pruned to eliminate duplicates Z: 8 15.319 1.996 0.447 0.878 1.000 0.429 CA 1.455 8 residues pruned to eliminate duplicates Z: 20 17.577 1.917 0.445 0.809 0.842 0.632 CB 1.321 20 residues pruned to eliminate duplicates Z: 21 21.734 1.850 0.570 0.799 0.900 0.500 CB 1.431 21 residues pruned to eliminate duplicates Z: 20 18.254 1.852 0.491 0.839 0.895 0.789 CB 1.265 20 residues pruned to eliminate duplicates Z: 20 22.245 1.877 0.432 0.853 0.947 0.684 CA 1.481 20 residues pruned to eliminate duplicates Z: 20 17.441 1.867 0.228 0.854 0.895 0.684 CA 1.441 20 residues pruned to eliminate duplicates Z: 21 20.415 1.827 0.537 0.771 0.900 0.750 CB 1.421 20 residues pruned to eliminate duplicates Z: 19 19.460 1.870 0.316 0.895 0.944 0.611 CA 1.415 20 residues pruned to eliminate duplicates Z: 20 15.577 1.857 0.507 0.824 0.789 0.526 CB 1.221 20 residues pruned to eliminate duplicates Z: 21 17.838 1.832 0.433 0.788 0.850 0.600 CB 1.387 21 residues pruned to eliminate duplicates Z: 19 16.060 1.922 0.448 0.872 0.778 0.389 CB 1.275 19 residues pruned to eliminate duplicates Z: 19 18.938 1.927 0.468 0.883 0.833 0.500 CB 1.370 19 residues pruned to eliminate duplicates Z: 21 17.968 1.846 0.471 0.812 0.850 0.450 CB 1.327 21 residues pruned to eliminate duplicates Z: 18 16.791 1.893 0.626 0.624 0.882 0.353 CB 1.335 18 residues pruned to eliminate duplicates Z: 20 15.367 1.827 0.719 0.639 0.947 0.579 CB 1.041 20 residues pruned to eliminate duplicates Z: 9 10.768 1.735 0.733 0.651 0.750 0.750 CA 1.467 9 residues pruned to eliminate duplicates Z: 21 20.398 1.928 0.453 0.719 1.000 0.650 CB 1.336 21 residues pruned to eliminate duplicates Z: 19 15.209 1.802 0.502 0.510 1.000 0.444 CB 1.311 19 residues pruned to eliminate duplicates Z: 20 21.101 1.916 0.472 0.869 1.000 0.737 CB 1.254 20 residues pruned to eliminate duplicates Z: 29 20.183 1.839 0.522 0.686 0.929 0.607 CB 1.238 29 residues pruned to eliminate duplicates Z: 27 21.752 1.888 0.585 0.736 0.962 0.692 CB 1.199 27 residues pruned to eliminate duplicates Z: 28 22.613 1.904 0.562 0.773 0.963 0.630 CB 1.193 26 residues pruned to eliminate duplicates Z: 20 26.779 1.955 0.600 0.885 1.000 0.842 CB 1.418 20 residues pruned to eliminate duplicates Z: 25 15.793 1.901 0.344 0.720 0.875 0.625 CB 1.182 25 residues pruned to eliminate duplicates Z: 11 15.421 2.011 0.787 0.780 0.900 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 23 20.301 1.888 0.645 0.760 0.818 0.500 CB 1.352 23 residues pruned to eliminate duplicates Z: 30 18.441 1.874 0.406 0.601 0.931 0.448 CB 1.268 30 residues pruned to eliminate duplicates Z: 19 26.517 1.990 0.611 0.882 1.000 0.722 CB 1.411 19 residues pruned to eliminate duplicates Z: 21 19.512 1.938 0.634 0.842 0.900 0.550 CB 1.141 21 residues pruned to eliminate duplicates Z: 21 20.059 1.904 0.517 0.766 0.900 0.800 CB 1.363 21 residues pruned to eliminate duplicates Z: 22 19.130 1.897 0.453 0.688 0.905 0.619 CB 1.409 22 residues pruned to eliminate duplicates Z: 24 18.985 1.942 0.509 0.738 0.826 0.565 CB 1.321 24 residues pruned to eliminate duplicates Z: 24 20.293 1.938 0.594 0.727 0.913 0.609 CB 1.222 24 residues pruned to eliminate duplicates Z: 10 7.569 1.876 0.427 0.586 0.889 0.444 CB 0.976 10 residues pruned to eliminate duplicates Z: 6 2.577 1.728 0.218 0.799 1.000 1.000 CB 0.422 6 residues pruned to eliminate duplicates Z: 15 7.211 1.881 0.281 0.419 0.857 0.500 CB 1.015 15 residues pruned to eliminate duplicates Z: 29 20.649 1.921 0.478 0.671 0.964 0.464 CB 1.217 29 residues pruned to eliminate duplicates Z: 13 7.308 1.875 0.363 0.498 0.917 0.500 CB 0.902 11 residues pruned to eliminate duplicates Z: 8 4.655 1.647 0.267 0.589 1.000 0.286 CB 0.775 8 residues pruned to eliminate duplicates Z: 11 8.293 1.863 0.523 0.504 1.000 0.500 CB 0.921 11 residues pruned to eliminate duplicates Z: 12 5.812 1.854 0.103 0.429 0.909 0.455 CB 1.014 12 residues pruned to eliminate duplicates Z: 34 23.922 2.026 0.515 0.744 0.848 0.485 CB 1.285 34 residues pruned to eliminate duplicates Z: 14 19.406 2.012 0.965 0.902 0.923 0.615 CB 1.052 14 residues pruned to eliminate duplicates Z: 33 23.120 2.036 0.522 0.589 0.875 0.531 CB 1.384 33 residues pruned to eliminate duplicates Z: 29 24.226 2.017 0.717 0.726 0.821 0.643 CB 1.313 29 residues pruned to eliminate duplicates Z: 23 28.184 1.990 1.068 0.724 0.955 0.636 CB 1.250 23 residues pruned to eliminate duplicates Z: 33 36.019 2.092 0.767 0.769 0.969 0.469 CB 1.401 33 residues pruned to eliminate duplicates Z: 27 27.337 2.047 0.829 0.758 0.923 0.500 CB 1.233 27 residues pruned to eliminate duplicates Z: 14 16.803 2.031 0.935 0.742 0.846 0.308 CB 1.128 14 residues pruned to eliminate duplicates Z: 27 28.757 2.070 0.775 0.776 0.885 0.731 CB 1.359 27 residues pruned to eliminate duplicates Z: 22 21.964 2.008 0.885 0.735 0.905 0.524 CB 1.133 22 residues pruned to eliminate duplicates Z: 26 30.076 2.055 0.857 0.783 0.880 0.640 CB 1.396 26 residues pruned to eliminate duplicates Z: 35 32.613 2.042 0.753 0.752 0.882 0.588 CB 1.414 35 residues pruned to eliminate duplicates Z: 36 35.365 2.029 0.785 0.750 0.914 0.514 CB 1.444 36 residues pruned to eliminate duplicates Z: 27 29.614 2.074 0.830 0.754 0.885 0.500 CB 1.379 27 residues pruned to eliminate duplicates Z: 28 27.439 2.066 0.840 0.718 0.815 0.667 CB 1.400 28 residues pruned to eliminate duplicates Z: 37 27.495 1.953 0.658 0.701 0.861 0.444 CB 1.368 37 residues pruned to eliminate duplicates Z: 39 25.860 1.939 0.630 0.677 0.895 0.526 CB 1.260 39 residues pruned to eliminate duplicates Z: 36 34.461 2.040 0.782 0.734 0.943 0.457 CB 1.378 36 residues pruned to eliminate duplicates Z: 36 26.246 1.904 0.779 0.617 0.943 0.571 CB 1.243 36 residues pruned to eliminate duplicates Z: 31 27.320 2.095 0.627 0.706 0.900 0.400 CB 1.349 31 residues pruned to eliminate duplicates Z: 28 29.272 2.056 0.815 0.732 0.889 0.519 CB 1.379 28 residues pruned to eliminate duplicates Z: 31 25.805 2.008 0.783 0.649 0.867 0.567 CB 1.322 31 residues pruned to eliminate duplicates Z: 34 32.495 2.071 0.766 0.724 0.879 0.424 CB 1.438 34 residues pruned to eliminate duplicates Z: 33 29.839 2.084 0.765 0.719 0.844 0.469 CB 1.395 33 residues pruned to eliminate duplicates Z: 36 29.996 2.034 0.814 0.707 0.857 0.514 CB 1.329 36 residues pruned to eliminate duplicates Z: 37 28.224 2.025 0.795 0.674 0.833 0.556 CB 1.323 37 residues pruned to eliminate duplicates Z: 43 34.493 2.013 0.734 0.740 0.881 0.595 CB 1.396 43 residues pruned to eliminate duplicates Z: 29 29.500 2.047 0.726 0.724 0.893 0.500 CB 1.443 29 residues pruned to eliminate duplicates Z: 11 8.384 1.844 0.384 0.614 0.700 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 34 26.117 2.060 0.574 0.718 0.848 0.364 CB 1.357 34 residues pruned to eliminate duplicates Z: 41 37.279 2.024 0.602 0.781 0.950 0.525 CB 1.495 41 residues pruned to eliminate duplicates Z: 18 18.060 1.940 0.360 0.703 1.000 0.647 CA 1.380 18 residues pruned to eliminate duplicates Z: 41 35.567 2.019 0.749 0.749 0.925 0.625 CB 1.378 41 residues pruned to eliminate duplicates Z: 43 38.414 2.046 0.777 0.751 0.905 0.524 CB 1.441 43 residues pruned to eliminate duplicates Z: 47 34.247 1.990 0.647 0.743 0.891 0.587 CB 1.391 47 residues pruned to eliminate duplicates Z: 42 35.437 2.018 0.757 0.769 0.854 0.537 CB 1.441 42 residues pruned to eliminate duplicates Z: 44 34.831 2.003 0.758 0.744 0.930 0.535 CB 1.304 44 residues pruned to eliminate duplicates Z: 11 9.710 1.646 0.291 0.683 1.000 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 45 40.882 2.022 0.832 0.784 0.886 0.568 CB 1.462 45 residues pruned to eliminate duplicates Z: 46 32.643 1.956 0.742 0.715 0.933 0.556 CB 1.259 46 residues pruned to eliminate duplicates Z: 7 3.492 1.800 -0.146 0.704 1.000 0.667 CB 0.770 7 residues pruned to eliminate duplicates Z: 10 2.267 1.514 -0.047 0.399 1.000 0.333 CB 0.583 10 residues pruned to eliminate duplicates Z: 8 8.608 1.625 0.324 0.699 1.000 0.429 O 1.261 8 residues pruned to eliminate duplicates Z: 7 9.271 1.765 0.382 0.717 1.000 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 9 12.760 1.788 0.646 0.797 1.000 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 8 13.021 1.781 0.772 0.893 1.000 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 7 11.286 1.652 0.720 0.839 1.000 0.500 CB 1.211 6 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 122 B: 19 C: 32 D: 53 CC for partial structure against native data = 31.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.698 for dens.mod. cycle 1 = 0.301, Contrast = 0.515, Connect. = 0.716 for dens.mod. cycle 2 = 0.301, Contrast = 0.626, Connect. = 0.755 for dens.mod. cycle 3 = 0.301, Contrast = 0.631, Connect. = 0.757 for dens.mod. cycle 4 = 0.301, Contrast = 0.643, Connect. = 0.759 for dens.mod. cycle 5 = 0.301, Contrast = 0.646, Connect. = 0.760 for dens.mod. cycle 6 = 0.301, Contrast = 0.651, Connect. = 0.761 for dens.mod. cycle 7 = 0.301, Contrast = 0.652, Connect. = 0.762 for dens.mod. cycle 8 = 0.301, Contrast = 0.655, Connect. = 0.763 for dens.mod. cycle 9 = 0.301, Contrast = 0.656, Connect. = 0.764 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.64 - 3.66 - 3.18 - 2.88 - 2.67 - 2.51 - 2.38 - 2.27 - 2.18 - 2.11 0.689 0.704 0.670 0.629 0.575 0.525 0.528 0.552 0.572 0.593 0.832 0.842 0.808 0.768 0.687 0.612 0.601 0.630 0.666 0.705 N 1850 1845 1862 1851 1818 1842 1872 1932 1841 1692 Estimated mean FOM = 0.604 Pseudo-free CC = 63.88 % Best trace (cycle 2 with CC 32.68%) was saved as ./2p1a-2.1-parrot-mrncs/2p1a-2.1-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.3 - FFTs and peak-searches 3.6 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 351.2 - Tripeptide search 2008.0 - Chain tracing 0.0 - NCS analysis 6.6 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:50:46 Total time: 2371.02 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 39.7 Used memory is bytes: 17590048