++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:59:06 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: ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.ins Phases from ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.phi Native data from ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.hkl Listing output to ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.lst Phases output to ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.phs Poly-Ala trace output to ./1vp7-3.0-parrot-mrncs/1vp7-3.0-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 6 2 2 Allowed origin shift code: 10 14741 Reflections read from file ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.phi 14741 Reflections read from file ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.hkl 14741 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000397h^2 +0.000397k^2 -0.000116l^2 +0.000000kl +0.000000hl +0.000397hk 34 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 105 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.784 = 0.300, Contrast = 0.511, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.744, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.816, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.841, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.847, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.848, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.850, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1243 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 26.544 1.795 0.673 0.874 0.853 0.676 O 1.294 B: 17 27.401 1.917 0.747 0.925 1.000 1.000 CB 1.435 C: 35 36.442 1.841 0.844 0.908 0.971 0.676 CB 1.348 35 residues pruned to eliminate duplicates D: 12 23.755 1.976 0.705 0.918 1.000 0.818 O 1.500 9 residues pruned to eliminate duplicates E: 18 22.510 1.745 0.718 0.908 1.000 1.000 O 1.294 F: 35 34.778 1.782 0.889 0.925 1.000 0.794 CB 1.244 35 residues pruned to eliminate duplicates G: 8 6.932 1.732 0.369 0.454 0.857 0.714 CB 1.351 H: 31 28.386 1.850 0.669 0.918 0.867 0.667 CB 1.366 31 residues pruned to eliminate duplicates I: 8 9.828 1.825 1.130 0.832 0.857 0.571 CB 0.837 J: 8 2.631 1.721 -0.180 0.356 0.714 0.286 CB 1.153 K: 26 31.350 1.829 0.848 0.948 0.960 0.880 CB 1.335 8 residues pruned to eliminate duplicates L: 12 6.017 1.577 -0.030 0.414 0.909 0.455 O 1.427 M: 19 28.656 1.884 0.818 0.923 0.944 0.833 O 1.467 17 residues pruned to eliminate duplicates N: 16 16.082 1.799 0.662 0.882 0.933 0.600 CB 1.076 11 residues pruned to eliminate duplicates O: 19 12.418 1.721 0.532 0.581 0.833 0.556 CB 1.232 15 residues pruned to eliminate duplicates P: 20 28.533 1.824 0.716 0.954 1.000 1.000 CB 1.438 19 residues pruned to eliminate duplicates Q: 17 20.186 1.923 0.580 0.906 1.000 0.938 O 1.181 17 residues pruned to eliminate duplicates R: 14 15.293 1.747 0.830 0.862 0.846 0.385 CB 1.151 S: 19 20.290 1.684 0.784 0.930 1.000 1.000 O 1.113 18 residues pruned to eliminate duplicates T: 14 7.503 1.705 0.631 0.645 1.000 0.538 CB 0.653 9 1.986 1.529 0.240 0.206 0.500 0.500 CB 1.048 ? U: 6 5.700 1.711 0.401 0.477 0.800 0.800 C 1.361 V: 11 9.661 1.568 0.841 0.726 0.800 0.400 CB 1.079 W: 12 11.796 1.779 0.715 0.757 0.818 0.636 O 1.134 X: 20 14.389 1.539 0.626 0.856 1.000 0.684 CB 0.973 Y: 15 20.640 1.719 0.778 0.886 1.000 0.429 O 1.302 15 residues pruned to eliminate duplicates Z: 24 27.359 1.850 0.778 0.942 0.957 0.652 CB 1.258 24 residues pruned to eliminate duplicates Z: 18 15.850 1.791 0.506 0.616 0.941 0.588 O 1.357 18 residues pruned to eliminate duplicates Z: 21 18.228 1.650 0.681 0.872 0.850 0.700 CB 1.260 21 residues pruned to eliminate duplicates Z: 14 17.876 1.639 0.977 0.873 1.000 0.615 CB 1.114 Z: 25 25.743 1.851 0.774 0.905 0.958 0.708 CB 1.189 22 residues pruned to eliminate duplicates Z: 17 22.321 1.788 0.712 0.851 1.000 0.750 O 1.349 17 residues pruned to eliminate duplicates Z: 17 21.205 1.718 0.876 0.868 0.938 0.688 CB 1.282 11 residues pruned to eliminate duplicates Z: 29 31.037 1.774 0.950 0.939 0.964 0.643 CB 1.222 22 residues pruned to eliminate duplicates Z: 13 14.252 1.698 0.771 0.798 0.917 0.750 O 1.150 13 residues pruned to eliminate duplicates Z: 10 15.138 1.754 0.752 0.914 1.000 1.000 O 1.161 Z: 14 10.695 1.806 0.637 0.428 0.846 0.692 CB 1.277 8 residues pruned to eliminate duplicates Z: 16 9.695 1.486 0.816 0.902 0.867 0.533 CB 0.763 Z: 10 17.788 1.848 0.764 0.864 1.000 0.889 O 1.333 10 residues pruned to eliminate duplicates Z: 15 6.371 1.594 0.740 0.416 0.643 0.357 CB 1.042 Z: 8 15.500 1.894 0.650 0.895 1.000 0.857 CB 1.343 8 residues pruned to eliminate duplicates Z: 10 7.815 1.626 0.874 0.540 0.778 0.556 CB 1.057 Z: 24 24.730 1.749 0.817 0.882 0.957 0.826 CB 1.227 13 residues pruned to eliminate duplicates Z: 35 38.197 1.870 0.832 0.932 0.971 0.853 O 1.376 49 residues pruned to eliminate duplicates Z: 18 18.737 1.729 0.754 0.894 1.000 0.882 O 1.074 18 residues pruned to eliminate duplicates Z: 18 13.626 1.776 0.690 0.812 0.765 0.235 CB 1.098 18 residues pruned to eliminate duplicates Z: 11 13.217 1.787 0.591 0.875 0.900 0.800 CB 1.188 11 residues pruned to eliminate duplicates Z: 18 16.298 1.713 0.641 0.853 0.941 0.882 CB 1.104 Z: 9 4.480 1.767 0.495 0.558 0.875 0.500 CB 0.647 Z: 12 3.942 1.496 0.228 0.292 0.727 0.455 CB 1.123 12 residues pruned to eliminate duplicates Z: 25 24.572 1.876 0.750 0.918 0.958 0.708 CB 1.124 25 residues pruned to eliminate duplicates Z: 6 6.000 1.845 0.161 0.485 1.000 0.800 CB 1.272 Z: 33 24.301 1.737 0.741 0.837 0.875 0.719 O 1.214 18 residues pruned to eliminate duplicates Z: 31 32.022 1.772 0.837 0.930 0.967 0.800 CB 1.300 37 residues pruned to eliminate duplicates Z: 9 3.690 1.507 0.321 0.411 0.625 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 3.359 1.482 0.122 0.272 0.778 0.556 CB 1.120 Z: 7 2.387 1.508 0.209 0.496 0.667 0.500 CB 0.805 Z: 27 27.547 1.771 0.732 0.903 0.962 0.731 CB 1.305 25 residues pruned to eliminate duplicates Z: 21 21.198 1.720 0.983 0.865 0.850 0.700 O 1.198 21 residues pruned to eliminate duplicates Z: 13 5.847 1.620 0.565 0.327 0.667 0.417 O 1.208 10 residues pruned to eliminate duplicates Z: 12 7.704 1.726 0.366 0.559 0.818 0.545 CB 1.138 8 residues pruned to eliminate duplicates Z: 8 2.146 1.627 0.461 0.212 0.714 0.571 CB 0.672 4 residues pruned to eliminate duplicates Z: 9 3.913 1.545 0.877 0.262 0.750 0.375 CB 0.835 Z: 6 3.175 1.261 0.513 0.378 0.800 0.400 O 1.060 Z: 7 8.534 1.682 0.734 0.817 1.000 0.833 O 0.907 7 residues pruned to eliminate duplicates Z: 29 29.394 1.842 0.737 0.841 0.964 0.679 CB 1.342 29 residues pruned to eliminate duplicates Z: 7 7.499 1.450 0.382 0.746 1.000 0.667 O 1.226 7 residues pruned to eliminate duplicates Z: 9 5.480 1.510 0.200 0.583 1.000 0.500 N 0.988 Z: 12 8.045 1.532 0.461 0.768 0.818 0.636 O 1.044 12 residues pruned to eliminate duplicates Z: 17 21.057 1.833 0.802 0.875 0.938 0.875 CB 1.236 17 residues pruned to eliminate duplicates Z: 6 4.007 1.486 0.517 0.301 0.800 0.200 N 1.242 Z: 18 14.159 1.796 0.397 0.502 0.882 0.706 O 1.548 14 residues pruned to eliminate duplicates Z: 6 6.388 1.651 0.327 0.557 1.000 0.400 CB 1.234 Z: 9 4.770 1.544 0.743 0.859 0.500 0.375 CB 0.922 Z: 19 25.382 1.801 0.926 0.898 0.944 0.500 O 1.306 28 residues pruned to eliminate duplicates Z: 8 4.887 1.700 0.554 0.303 0.714 0.286 N 1.219 Z: 17 17.149 1.787 0.590 0.820 0.875 0.688 CB 1.307 17 residues pruned to eliminate duplicates Z: 29 27.215 1.784 0.759 0.915 0.929 0.607 CB 1.247 29 residues pruned to eliminate duplicates Z: 6 2.999 1.526 0.289 0.288 0.800 0.400 CB 1.081 Z: 38 34.005 1.810 0.836 0.904 0.946 0.595 CB 1.267 38 residues pruned to eliminate duplicates 6 1.868 1.203 0.859 0.299 0.600 0.600 N 0.780 ? Z: 10 12.606 1.702 0.577 0.808 1.000 0.667 O 1.197 Z: 15 6.307 1.577 0.233 0.316 0.857 0.429 CB 1.239 Z: 20 23.691 1.854 0.607 0.923 0.947 0.947 O 1.353 30 residues pruned to eliminate duplicates Z: 21 14.256 1.559 0.778 0.847 0.900 0.550 CB 0.949 14 residues pruned to eliminate duplicates Z: 21 19.504 1.770 0.727 0.882 0.950 0.600 CB 1.087 21 residues pruned to eliminate duplicates Z: 8 4.125 1.686 0.846 0.332 0.571 0.429 CB 1.053 18 residues pruned to eliminate duplicates Z: 17 14.842 1.719 0.785 0.838 0.938 0.750 CB 0.965 14 residues pruned to eliminate duplicates Z: 19 20.262 1.607 0.819 0.883 0.833 0.500 N 1.418 19 residues pruned to eliminate duplicates Z: 8 3.498 1.492 0.206 0.514 0.714 0.429 CB 1.014 Z: 6 4.515 1.487 -0.018 0.610 1.000 0.600 O 1.245 Z: 21 25.975 1.843 0.907 0.831 0.900 0.850 O 1.379 21 residues pruned to eliminate duplicates Z: 35 18.956 1.631 0.558 0.816 0.912 0.794 CB 1.067 27 residues pruned to eliminate duplicates Z: 15 11.775 1.732 0.507 0.368 1.000 0.429 O 1.388 26 residues pruned to eliminate duplicates Z: 8 11.865 1.851 0.607 0.769 1.000 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 6 2.830 1.361 0.680 0.295 0.600 0.400 N 1.160 Z: 6 6.423 1.750 0.305 0.794 1.000 0.800 N 0.972 5 residues pruned to eliminate duplicates 6 1.828 1.737 0.500 0.269 0.400 0.200 N 1.020 ? Z: 10 9.181 1.568 0.895 0.653 0.778 0.333 CB 1.148 10 residues pruned to eliminate duplicates Z: 17 7.885 1.499 0.589 0.819 0.875 0.562 CB 0.717 10 residues pruned to eliminate duplicates Z: 9 3.432 1.623 0.345 0.372 0.625 0.375 CB 1.020 Z: 22 14.245 1.701 0.339 0.840 0.905 0.571 O 1.126 22 residues pruned to eliminate duplicates Z: 37 31.625 1.793 0.959 0.860 0.917 0.556 CB 1.204 37 residues pruned to eliminate duplicates Z: 24 24.240 1.698 0.918 0.922 0.913 0.783 CB 1.196 25 residues pruned to eliminate duplicates Z: 9 4.720 1.460 0.600 0.367 0.875 0.500 CB 0.942 Z: 11 13.680 1.646 0.721 0.781 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 7 3.456 1.385 0.827 0.370 0.667 0.500 N 0.961 Z: 7 3.472 1.296 0.684 0.609 0.833 0.333 CB 0.703 Z: 12 5.507 1.483 0.698 0.342 0.818 0.364 CB 0.957 Z: 12 15.803 1.796 0.914 0.876 1.000 0.727 O 1.007 12 residues pruned to eliminate duplicates Z: 9 6.108 1.643 0.668 0.308 0.875 0.500 CB 1.114 Z: 13 6.860 1.841 0.248 0.256 0.750 0.333 O 1.520 13 residues pruned to eliminate duplicates Z: 7 5.672 1.661 0.563 0.732 0.500 0.500 N 1.448 7 residues pruned to eliminate duplicates Z: 17 12.962 1.514 0.651 0.931 0.938 0.750 O 0.966 17 residues pruned to eliminate duplicates Z: 13 13.143 1.595 0.576 0.866 0.917 0.500 CB 1.205 Z: 9 7.095 1.704 0.551 0.846 0.625 0.250 CB 1.128 9 residues pruned to eliminate duplicates Z: 7 3.952 1.604 0.008 0.493 0.833 0.667 CB 1.206 Z: 16 6.390 1.414 0.494 0.389 0.867 0.533 CB 1.013 Z: 6 4.653 1.435 0.309 0.652 1.000 0.800 CB 0.962 Z: 6 3.567 1.447 0.016 0.589 1.000 0.800 N 0.997 Z: 25 26.815 1.734 0.859 0.880 0.958 0.625 CB 1.283 25 residues pruned to eliminate duplicates Z: 11 8.500 1.529 0.799 0.819 0.800 0.300 CB 0.926 11 residues pruned to eliminate duplicates Z: 19 11.361 1.675 0.426 0.761 0.889 0.444 CB 1.000 19 residues pruned to eliminate duplicates Z: 13 6.249 1.492 0.602 0.342 0.917 0.417 CB 0.978 10 residues pruned to eliminate duplicates Z: 7 7.773 1.592 0.457 0.720 0.833 0.833 O 1.345 7 residues pruned to eliminate duplicates Z: 9 7.419 1.672 0.436 0.734 0.750 0.625 CB 1.181 9 residues pruned to eliminate duplicates Z: 9 4.812 1.357 0.610 0.419 0.875 0.375 N 0.968 Z: 15 17.885 1.633 0.804 0.867 1.000 0.786 CB 1.187 15 residues pruned to eliminate duplicates Z: 24 15.210 1.661 0.872 0.830 0.739 0.391 CB 1.038 40 residues pruned to eliminate duplicates Z: 10 12.159 1.747 0.636 0.871 0.778 0.333 CB 1.330 10 residues pruned to eliminate duplicates Z: 12 9.124 1.527 0.468 0.858 0.818 0.455 CB 1.105 12 residues pruned to eliminate duplicates Z: 9 5.659 1.454 0.256 0.551 0.875 0.250 N 1.191 Z: 37 25.651 1.770 0.774 0.900 0.917 0.528 CB 1.061 37 residues pruned to eliminate duplicates Z: 7 3.864 1.516 0.571 0.334 0.833 0.500 N 0.953 Z: 26 14.534 1.525 0.587 0.636 0.880 0.520 CB 1.202 30 residues pruned to eliminate duplicates Z: 6 3.340 1.262 0.471 0.461 0.800 0.600 CB 1.046 Z: 13 6.935 1.510 0.478 0.367 0.917 0.500 CB 1.129 13 residues pruned to eliminate duplicates Z: 6 3.444 1.464 0.463 0.513 0.800 0.400 N 0.887 6 residues pruned to eliminate duplicates Z: 9 5.950 1.666 0.352 0.743 0.750 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 16 12.292 1.493 0.752 0.864 0.933 0.667 CB 0.953 13 residues pruned to eliminate duplicates Z: 16 12.801 1.723 0.586 0.848 0.800 0.667 CB 1.121 16 residues pruned to eliminate duplicates Z: 19 15.569 1.683 0.490 0.824 0.889 0.833 CB 1.244 19 residues pruned to eliminate duplicates Z: 15 7.018 1.494 0.213 0.521 0.929 0.500 N 1.091 9 residues pruned to eliminate duplicates Z: 16 11.011 1.510 0.771 0.900 0.933 0.600 CB 0.814 16 residues pruned to eliminate duplicates Z: 6 2.966 1.639 0.474 0.329 0.800 0.600 CB 0.828 Z: 10 8.427 1.566 0.440 0.849 0.889 0.667 O 1.039 10 residues pruned to eliminate duplicates Z: 29 21.390 1.809 0.855 0.822 0.821 0.536 CB 1.109 29 residues pruned to eliminate duplicates Z: 7 5.784 1.513 0.504 0.602 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 11 7.798 1.766 0.483 0.755 0.700 0.500 CB 1.072 11 residues pruned to eliminate duplicates Z: 21 16.199 1.568 0.763 0.765 0.950 0.600 CB 1.090 21 residues pruned to eliminate duplicates Z: 6 7.889 1.619 0.692 0.840 1.000 0.800 CB 0.961 Z: 23 12.185 1.504 0.609 0.841 0.818 0.591 CB 0.978 23 residues pruned to eliminate duplicates Z: 10 5.240 1.431 0.408 0.450 0.778 0.556 N 1.173 Z: 20 19.159 1.668 0.860 0.871 0.895 0.632 CB 1.155 20 residues pruned to eliminate duplicates Z: 7 8.196 1.580 0.978 0.414 1.000 0.667 N 1.172 Z: 20 16.175 1.863 0.708 0.454 0.789 0.579 CB 1.549 20 residues pruned to eliminate duplicates Z: 11 4.088 1.444 0.648 0.846 0.600 0.300 CB 0.673 11 residues pruned to eliminate duplicates Z: 11 12.890 1.763 0.626 0.880 0.900 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 20 13.991 1.688 0.593 0.620 0.895 0.474 CB 1.191 20 residues pruned to eliminate duplicates Z: 8 3.276 1.446 0.328 0.649 0.857 0.714 N 0.655 8 residues pruned to eliminate duplicates Z: 30 13.671 1.481 0.644 0.689 0.793 0.517 CB 1.105 30 residues pruned to eliminate duplicates Z: 11 8.080 1.583 0.754 0.828 0.700 0.500 CB 0.990 10 residues pruned to eliminate duplicates Z: 17 13.371 1.599 0.600 0.855 0.875 0.562 CB 1.102 17 residues pruned to eliminate duplicates Z: 10 8.466 1.617 0.723 0.750 0.889 0.667 CB 0.911 10 residues pruned to eliminate duplicates Z: 19 10.949 1.697 0.546 0.595 0.778 0.278 CB 1.155 19 residues pruned to eliminate duplicates Z: 8 4.671 1.362 0.056 0.541 1.000 0.857 CB 1.179 Z: 8 5.650 1.753 0.748 0.622 1.000 0.714 CB 0.621 9 residues pruned to eliminate duplicates Z: 31 30.495 1.827 0.761 0.929 0.967 0.833 CB 1.253 31 residues pruned to eliminate duplicates Z: 14 9.815 1.648 0.697 0.929 1.000 1.000 O 0.681 14 residues pruned to eliminate duplicates 346 residues left after pruning, divided into chains as follows: A: 38 B: 41 C: 22 D: 26 E: 42 F: 30 G: 13 H: 6 I: 41 J: 6 K: 35 L: 28 M: 18 CC for partial structure against native data = 47.31 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.804, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.815, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.826, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.830, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.828, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.826, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1287 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.052 1.740 0.085 0.374 0.833 0.500 N 1.499 B: 12 13.089 2.011 0.517 0.436 0.818 0.545 CB 1.689 7 residues pruned to eliminate duplicates C: 34 34.392 1.849 0.773 0.920 0.909 0.697 CB 1.415 D: 21 24.414 1.841 0.814 0.934 0.900 0.650 CB 1.267 E: 21 24.656 1.866 0.976 0.888 1.000 0.800 CB 1.076 20 residues pruned to eliminate duplicates 6 1.483 1.346 0.244 0.293 0.800 0.600 CB 0.625 ? F: 12 13.629 2.009 0.518 0.398 0.909 0.727 CB 1.651 11 residues pruned to eliminate duplicates G: 41 34.390 1.827 0.815 0.917 0.975 0.450 CB 1.187 34 residues pruned to eliminate duplicates H: 16 25.718 1.902 0.673 0.912 1.000 1.000 O 1.478 I: 17 26.266 1.991 0.635 0.879 1.000 0.875 CB 1.463 J: 7 4.364 1.773 0.696 0.393 0.667 0.500 CB 0.995 K: 19 23.497 1.932 0.527 0.910 0.944 0.833 O 1.410 17 residues pruned to eliminate duplicates L: 8 6.704 1.683 0.365 0.618 0.714 0.571 N 1.380 6 residues pruned to eliminate duplicates M: 13 15.807 1.809 0.611 0.872 0.917 0.833 CB 1.245 N: 30 27.296 1.902 0.616 0.929 0.931 0.862 CB 1.239 30 residues pruned to eliminate duplicates O: 6 10.166 1.948 0.486 0.672 0.800 0.800 CB 1.675 8 residues pruned to eliminate duplicates P: 14 9.767 1.883 0.417 0.369 0.769 0.538 CB 1.519 14 residues pruned to eliminate duplicates Q: 13 8.042 1.851 0.389 0.282 0.750 0.500 CB 1.540 13 residues pruned to eliminate duplicates R: 18 8.079 1.853 0.201 0.333 0.765 0.353 CB 1.383 18 residues pruned to eliminate duplicates S: 14 13.282 1.628 0.694 0.917 1.000 1.000 CB 0.943 T: 20 17.107 1.721 0.525 0.890 1.000 0.842 O 1.076 14 residues pruned to eliminate duplicates U: 26 17.501 1.922 0.329 0.632 0.840 0.520 O 1.441 29 residues pruned to eliminate duplicates V: 27 31.953 1.852 0.821 0.888 1.000 0.692 CB 1.339 22 residues pruned to eliminate duplicates W: 7 4.946 1.631 0.656 0.491 0.667 0.500 CB 1.131 X: 15 17.289 1.721 0.773 0.874 0.929 0.857 CB 1.186 14 residues pruned to eliminate duplicates Y: 13 16.131 1.740 0.622 0.903 1.000 1.000 CB 1.176 Z: 6 4.272 1.791 0.235 0.305 0.800 0.400 CB 1.341 Z: 43 34.255 1.809 0.719 0.891 0.952 0.690 CB 1.283 44 residues pruned to eliminate duplicates Z: 8 2.711 1.793 0.235 0.271 0.571 0.571 CB 1.051 Z: 13 14.024 1.738 0.608 0.784 0.917 0.667 O 1.232 13 residues pruned to eliminate duplicates Z: 9 5.953 1.585 0.935 0.490 0.875 0.875 CB 0.792 Z: 26 29.444 1.933 0.776 0.933 0.920 0.640 CB 1.301 26 residues pruned to eliminate duplicates Z: 37 35.247 1.863 0.706 0.904 0.972 0.750 O 1.354 26 residues pruned to eliminate duplicates Z: 18 17.763 1.898 0.384 0.865 0.941 0.882 CB 1.277 18 residues pruned to eliminate duplicates Z: 7 5.889 1.479 0.871 0.702 0.833 0.500 CB 0.867 Z: 36 26.411 1.745 0.813 0.838 0.857 0.629 CB 1.230 36 residues pruned to eliminate duplicates Z: 22 17.946 1.748 0.713 0.886 0.952 0.571 CB 0.990 21 residues pruned to eliminate duplicates Z: 7 7.215 1.845 0.483 0.774 0.833 0.667 O 1.014 7 residues pruned to eliminate duplicates Z: 16 19.981 2.054 0.351 0.940 1.000 1.000 O 1.291 17 residues pruned to eliminate duplicates Z: 20 19.171 1.760 0.789 0.865 0.895 0.737 CB 1.144 Z: 12 13.612 1.717 0.764 0.890 0.909 0.818 CB 1.072 12 residues pruned to eliminate duplicates Z: 8 5.920 1.846 0.498 0.465 0.714 0.571 CB 1.174 Z: 17 13.384 1.744 0.531 0.866 0.812 0.625 CB 1.129 10 residues pruned to eliminate duplicates Z: 25 21.429 1.733 0.584 0.881 0.958 0.833 CB 1.204 Z: 18 21.559 1.939 0.596 0.912 0.882 0.882 CB 1.357 18 residues pruned to eliminate duplicates Z: 19 15.750 1.763 0.907 0.645 0.833 0.500 CB 1.157 12 residues pruned to eliminate duplicates Z: 6 2.281 1.575 0.481 0.421 0.600 0.400 N 0.792 Z: 14 21.893 1.958 0.614 0.932 1.000 1.000 O 1.342 14 residues pruned to eliminate duplicates Z: 6 6.844 1.724 0.409 0.585 0.800 0.400 N 1.451 6 residues pruned to eliminate duplicates Z: 28 22.160 1.691 0.736 0.861 0.926 0.815 CB 1.153 27 residues pruned to eliminate duplicates Z: 11 15.412 1.744 0.579 0.874 1.000 0.900 O 1.288 11 residues pruned to eliminate duplicates Z: 30 25.715 2.018 0.559 0.641 0.897 0.759 CB 1.484 33 residues pruned to eliminate duplicates Z: 9 11.538 1.749 0.517 0.828 0.875 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 18 23.164 1.951 0.644 0.876 0.941 0.765 CB 1.354 18 residues pruned to eliminate duplicates Z: 6 5.491 1.434 0.710 0.291 1.000 0.400 N 1.265 Z: 9 3.473 1.461 0.108 0.575 0.875 0.250 N 0.807 Z: 9 8.078 1.810 0.221 0.742 0.750 0.375 CB 1.387 8 residues pruned to eliminate duplicates Z: 22 24.996 1.855 0.777 0.893 0.952 0.810 CB 1.247 22 residues pruned to eliminate duplicates Z: 8 6.115 1.553 0.016 0.716 1.000 0.571 N 1.204 Z: 29 20.331 1.718 0.625 0.867 0.893 0.607 CB 1.128 29 residues pruned to eliminate duplicates Z: 6 3.801 1.837 0.049 0.482 0.600 0.400 O 1.497 Z: 20 12.748 1.650 0.874 0.889 0.842 0.474 CB 0.808 22 residues pruned to eliminate duplicates Z: 14 11.399 1.656 0.316 0.865 0.923 0.692 CB 1.152 Z: 24 19.724 1.646 0.747 0.885 1.000 0.609 CB 1.032 23 residues pruned to eliminate duplicates Z: 20 21.088 1.703 0.886 0.857 0.895 0.421 CB 1.241 14 residues pruned to eliminate duplicates Z: 18 14.304 1.654 0.597 0.854 0.824 0.588 O 1.178 19 residues pruned to eliminate duplicates Z: 7 2.227 1.404 0.121 0.279 0.667 0.333 CB 1.112 Z: 24 25.583 1.849 0.642 0.865 0.913 0.609 CB 1.410 24 residues pruned to eliminate duplicates Z: 14 12.860 1.621 0.480 0.840 1.000 0.769 CB 1.109 Z: 17 25.401 1.784 0.878 0.907 1.000 0.875 CB 1.347 16 residues pruned to eliminate duplicates Z: 17 7.886 1.494 0.264 0.488 0.875 0.438 CB 1.209 Z: 7 4.351 1.773 0.071 0.455 1.000 0.500 CB 0.980 Z: 10 5.233 1.542 0.369 0.747 0.889 0.667 O 0.746 Z: 8 6.128 1.867 0.121 0.453 0.857 0.714 O 1.354 Z: 28 23.795 1.765 0.719 0.918 0.926 0.852 CB 1.149 28 residues pruned to eliminate duplicates Z: 13 18.605 1.921 0.866 0.872 1.000 0.583 CB 1.092 13 residues pruned to eliminate duplicates Z: 6 3.019 1.610 0.471 0.761 0.800 0.800 CB 0.565 Z: 6 2.530 1.146 0.201 0.628 1.000 0.800 N 0.729 Z: 8 4.974 1.367 0.123 0.787 1.000 0.429 N 0.951 Z: 16 18.891 1.792 0.617 0.895 1.000 0.867 CB 1.206 16 residues pruned to eliminate duplicates Z: 15 13.911 1.841 0.737 0.751 0.857 0.571 CB 1.085 15 residues pruned to eliminate duplicates Z: 10 6.815 1.512 0.626 0.300 0.889 0.222 O 1.299 10 residues pruned to eliminate duplicates Z: 6 7.113 1.791 0.460 0.672 0.800 0.400 CB 1.298 Z: 12 10.783 1.636 0.503 0.847 0.909 0.818 CB 1.079 12 residues pruned to eliminate duplicates Z: 11 2.190 1.554 0.490 0.259 0.900 0.500 CB 0.438 Z: 18 17.415 1.652 0.603 0.841 0.941 0.765 CB 1.264 20 residues pruned to eliminate duplicates Z: 26 25.342 1.814 0.742 0.838 0.920 0.520 CB 1.303 26 residues pruned to eliminate duplicates Z: 8 9.090 1.757 0.780 0.754 0.714 0.571 O 1.227 8 residues pruned to eliminate duplicates Z: 7 5.789 1.578 0.312 0.518 1.000 0.500 CB 1.121 Z: 17 6.721 1.561 0.539 0.343 0.812 0.438 CB 1.021 Z: 14 13.340 1.780 0.551 0.803 0.846 0.692 CB 1.216 13 residues pruned to eliminate duplicates Z: 30 27.100 1.817 0.662 0.861 0.931 0.724 CB 1.315 29 residues pruned to eliminate duplicates Z: 7 5.150 1.703 0.419 0.505 0.667 0.500 N 1.299 8 residues pruned to eliminate duplicates Z: 8 3.899 1.594 0.411 0.342 0.714 0.429 O 1.089 8 residues pruned to eliminate duplicates Z: 8 5.898 1.621 0.431 0.723 1.000 0.429 CB 0.786 Z: 10 3.533 1.544 0.363 0.504 0.667 0.556 CB 0.836 10 residues pruned to eliminate duplicates Z: 8 5.983 1.440 0.736 0.738 0.714 0.571 N 1.023 8 residues pruned to eliminate duplicates Z: 15 8.002 1.571 0.266 0.397 0.929 0.429 CB 1.292 15 residues pruned to eliminate duplicates Z: 14 11.524 1.820 0.439 0.689 0.769 0.385 CB 1.334 14 residues pruned to eliminate duplicates Z: 39 26.684 1.867 0.691 0.741 0.842 0.579 CB 1.312 42 residues pruned to eliminate duplicates Z: 7 2.305 1.375 0.543 0.275 0.833 0.333 CB 0.686 Z: 12 14.986 1.773 0.818 0.907 1.000 0.909 CB 0.996 14 residues pruned to eliminate duplicates Z: 25 17.163 1.732 0.898 0.881 0.750 0.458 CB 1.029 25 residues pruned to eliminate duplicates Z: 20 13.029 1.692 0.651 0.774 0.789 0.632 CB 1.063 20 residues pruned to eliminate duplicates Z: 8 4.031 1.362 0.404 0.608 0.857 0.429 CB 0.839 8 residues pruned to eliminate duplicates Z: 7 2.973 1.562 0.273 0.617 0.667 0.500 N 0.820 7 residues pruned to eliminate duplicates Z: 15 12.653 1.743 0.660 0.835 0.786 0.643 CB 1.114 15 residues pruned to eliminate duplicates Z: 12 12.556 1.823 0.444 0.901 1.000 0.727 O 1.026 12 residues pruned to eliminate duplicates Z: 31 22.136 1.717 0.620 0.895 0.867 0.567 O 1.202 31 residues pruned to eliminate duplicates Z: 12 11.512 1.606 0.652 0.836 0.909 0.818 CB 1.077 10 residues pruned to eliminate duplicates Z: 12 18.297 1.654 0.953 0.842 1.000 0.818 CB 1.273 12 residues pruned to eliminate duplicates Z: 6 4.408 1.852 -0.057 0.486 1.000 0.600 CB 1.145 Z: 6 2.769 1.465 -0.002 0.524 0.800 0.800 N 1.034 Z: 15 13.518 1.731 0.597 0.888 1.000 0.643 CB 0.942 15 residues pruned to eliminate duplicates Z: 21 15.720 1.611 0.609 0.815 0.850 0.700 CB 1.213 21 residues pruned to eliminate duplicates Z: 16 20.975 1.910 0.635 0.862 1.000 0.800 CB 1.273 16 residues pruned to eliminate duplicates Z: 23 16.185 1.680 0.756 0.820 0.864 0.591 CB 1.026 23 residues pruned to eliminate duplicates Z: 9 15.796 1.889 0.706 0.840 0.875 0.875 CB 1.478 9 residues pruned to eliminate duplicates Z: 20 20.880 1.726 0.625 0.918 0.947 0.842 CB 1.271 20 residues pruned to eliminate duplicates 7 1.233 1.343 0.196 0.294 0.500 0.333 N 0.789 ? Z: 12 5.434 1.540 0.759 0.438 0.636 0.455 CB 1.013 Z: 10 9.403 1.671 0.632 0.793 0.889 0.667 CB 1.000 8 residues pruned to eliminate duplicates Z: 11 9.177 1.703 0.319 0.893 1.000 0.800 O 0.928 11 residues pruned to eliminate duplicates Z: 14 10.974 1.664 0.581 0.852 0.923 0.846 O 0.927 14 residues pruned to eliminate duplicates Z: 26 23.943 1.822 0.760 0.840 0.960 0.800 CB 1.161 26 residues pruned to eliminate duplicates Z: 20 9.620 1.676 0.474 0.382 0.789 0.474 CB 1.284 7 residues pruned to eliminate duplicates Z: 10 10.208 1.963 1.033 0.841 0.889 0.556 CB 0.716 Z: 11 6.856 1.657 0.640 0.522 0.800 0.400 CB 0.976 11 residues pruned to eliminate duplicates Z: 16 15.274 1.604 0.614 0.879 1.000 0.867 CB 1.105 12 residues pruned to eliminate duplicates Z: 34 15.201 1.629 0.633 0.695 0.758 0.455 CB 1.098 34 residues pruned to eliminate duplicates Z: 7 3.918 1.748 0.292 0.651 0.833 0.833 CB 0.738 Z: 8 4.644 1.387 0.735 0.485 0.857 0.571 O 0.864 Z: 25 23.774 1.830 0.728 0.892 0.917 0.625 CB 1.203 25 residues pruned to eliminate duplicates Z: 8 4.830 1.599 0.057 0.451 1.000 0.714 O 1.135 Z: 31 26.861 1.793 0.609 0.932 1.000 0.833 CB 1.187 31 residues pruned to eliminate duplicates Z: 8 3.655 1.647 0.163 0.854 1.000 0.857 CB 0.533 Z: 11 8.584 1.680 0.462 0.751 0.800 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 17 14.662 1.766 0.939 0.821 0.875 0.312 CB 0.926 17 residues pruned to eliminate duplicates Z: 29 16.560 1.899 0.436 0.538 0.821 0.714 CB 1.345 29 residues pruned to eliminate duplicates Z: 36 33.442 1.871 0.652 0.943 0.971 0.943 O 1.305 36 residues pruned to eliminate duplicates Z: 28 27.761 1.846 0.659 0.850 0.963 0.741 O 1.342 28 residues pruned to eliminate duplicates Z: 10 4.619 1.491 0.417 0.524 0.778 0.444 CB 0.915 Z: 11 4.819 1.595 0.265 0.541 0.800 0.700 CB 0.907 Z: 9 3.514 1.400 0.098 0.736 0.625 0.375 CB 1.046 9 residues pruned to eliminate duplicates Z: 14 17.126 1.860 0.627 0.849 0.923 0.923 CB 1.260 14 residues pruned to eliminate duplicates Z: 7 3.485 1.437 0.395 0.588 0.833 0.833 N 0.783 Z: 15 13.080 1.755 0.618 0.737 0.857 0.500 N 1.161 15 residues pruned to eliminate duplicates Z: 9 4.116 1.343 0.511 0.417 0.875 0.250 CB 0.894 Z: 17 13.439 1.861 0.707 0.501 0.812 0.438 CB 1.301 17 residues pruned to eliminate duplicates Z: 21 19.594 1.811 0.584 0.814 0.900 0.850 CB 1.292 21 residues pruned to eliminate duplicates Z: 10 3.849 1.539 0.178 0.344 0.889 0.444 CB 0.943 Z: 9 5.577 1.438 0.444 0.585 1.000 0.500 N 0.875 Z: 11 7.744 1.603 0.596 0.616 0.700 0.600 CB 1.226 Z: 9 5.606 1.668 0.216 0.446 0.875 0.375 N 1.180 Z: 8 8.080 1.756 0.262 0.809 1.000 0.714 O 1.053 7 residues pruned to eliminate duplicates Z: 10 6.684 1.706 0.109 0.497 0.889 0.444 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 3.450 1.401 1.118 0.393 0.800 0.400 CB 0.728 Z: 6 3.494 1.500 0.517 0.769 1.000 0.800 CB 0.541 Z: 13 18.645 1.746 0.867 0.914 0.917 0.583 O 1.274 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 13.648 1.789 0.553 0.534 0.760 0.560 CB 1.250 27 residues pruned to eliminate duplicates Z: 17 16.313 1.712 0.695 0.861 0.875 0.750 O 1.180 17 residues pruned to eliminate duplicates Z: 15 7.673 1.868 0.466 0.426 0.643 0.500 O 1.259 15 residues pruned to eliminate duplicates Z: 48 30.720 1.898 0.654 0.533 0.936 0.617 CB 1.475 47 residues pruned to eliminate duplicates Z: 17 25.286 1.935 0.855 0.880 1.000 0.688 O 1.276 17 residues pruned to eliminate duplicates Z: 30 16.855 1.801 0.620 0.597 0.793 0.345 CB 1.233 30 residues pruned to eliminate duplicates Z: 13 19.456 1.897 1.006 0.836 1.000 0.500 CB 1.104 13 residues pruned to eliminate duplicates Z: 45 32.892 1.969 0.772 0.660 0.909 0.659 CB 1.348 55 residues pruned to eliminate duplicates Z: 47 30.559 1.972 0.653 0.679 0.891 0.565 CB 1.316 47 residues pruned to eliminate duplicates Z: 18 12.666 1.772 0.636 0.677 0.824 0.529 CB 1.094 18 residues pruned to eliminate duplicates Z: 13 10.714 1.701 0.653 0.537 0.833 0.417 CB 1.273 13 residues pruned to eliminate duplicates Z: 48 29.476 1.943 0.578 0.598 0.936 0.596 CB 1.365 48 residues pruned to eliminate duplicates Z: 24 24.341 1.917 0.697 0.819 0.957 0.522 CB 1.236 24 residues pruned to eliminate duplicates Z: 18 17.728 1.830 0.781 0.762 0.824 0.588 CB 1.270 18 residues pruned to eliminate duplicates Z: 27 21.741 1.804 0.651 0.676 0.962 0.385 CB 1.265 27 residues pruned to eliminate duplicates Z: 18 20.520 1.824 0.965 0.817 0.941 0.471 CB 1.121 18 residues pruned to eliminate duplicates Z: 30 19.760 1.822 0.648 0.707 0.828 0.621 CB 1.223 30 residues pruned to eliminate duplicates Z: 19 12.246 1.788 0.782 0.571 0.722 0.389 CB 1.171 19 residues pruned to eliminate duplicates Z: 23 24.269 1.929 0.785 0.839 0.909 0.682 CB 1.234 23 residues pruned to eliminate duplicates Z: 55 41.782 1.915 0.789 0.815 0.944 0.667 CB 1.336 55 residues pruned to eliminate duplicates Z: 8 5.267 1.694 0.312 0.879 0.857 0.857 O 0.758 8 residues pruned to eliminate duplicates Z: 21 22.400 1.869 0.635 0.777 0.900 0.550 CB 1.425 21 residues pruned to eliminate duplicates Z: 16 13.424 1.704 0.462 0.681 0.800 0.333 O 1.473 16 residues pruned to eliminate duplicates Z: 25 21.155 1.794 0.737 0.753 0.833 0.292 CB 1.327 25 residues pruned to eliminate duplicates Z: 69 38.723 1.931 0.592 0.714 0.882 0.662 CB 1.426 69 residues pruned to eliminate duplicates Z: 13 15.562 1.788 0.633 0.865 0.833 0.500 CB 1.352 13 residues pruned to eliminate duplicates Z: 22 18.069 1.762 0.625 0.779 0.810 0.476 O 1.330 22 residues pruned to eliminate duplicates Z: 28 26.406 1.875 0.776 0.884 0.852 0.519 CB 1.295 28 residues pruned to eliminate duplicates Z: 18 14.547 1.698 0.630 0.759 0.824 0.471 CB 1.230 18 residues pruned to eliminate duplicates Z: 36 31.523 1.805 0.798 0.891 0.886 0.543 CB 1.333 36 residues pruned to eliminate duplicates Z: 13 13.932 1.783 0.633 0.793 0.750 0.583 O 1.424 13 residues pruned to eliminate duplicates Z: 26 23.362 1.815 0.772 0.840 0.880 0.400 CB 1.232 26 residues pruned to eliminate duplicates Z: 55 29.693 1.858 0.660 0.709 0.778 0.593 CB 1.394 55 residues pruned to eliminate duplicates Z: 16 21.067 1.785 0.743 0.814 0.933 0.533 CB 1.426 17 residues pruned to eliminate duplicates Z: 10 8.545 1.704 0.656 0.603 0.667 0.333 O 1.373 10 residues pruned to eliminate duplicates Z: 27 13.441 1.736 0.766 0.582 0.654 0.346 CB 1.215 26 residues pruned to eliminate duplicates Z: 25 20.150 1.799 0.705 0.837 0.875 0.583 O 1.147 25 residues pruned to eliminate duplicates Z: 14 9.237 1.741 0.553 0.459 0.846 0.385 CB 1.168 14 residues pruned to eliminate duplicates Z: 34 18.174 1.765 0.645 0.556 0.788 0.455 CB 1.309 34 residues pruned to eliminate duplicates Z: 41 24.473 1.807 0.647 0.743 0.875 0.575 CB 1.196 41 residues pruned to eliminate duplicates Z: 18 13.913 1.780 0.706 0.594 0.882 0.529 N 1.150 18 residues pruned to eliminate duplicates Z: 27 23.302 1.871 0.685 0.712 0.846 0.615 CB 1.413 27 residues pruned to eliminate duplicates Z: 41 20.368 1.844 0.534 0.577 0.850 0.550 CB 1.244 41 residues pruned to eliminate duplicates Z: 14 9.239 1.736 0.857 0.653 0.692 0.385 CB 0.996 14 residues pruned to eliminate duplicates Z: 21 18.803 1.868 0.667 0.738 0.850 0.500 CB 1.283 21 residues pruned to eliminate duplicates Z: 15 19.008 1.894 0.750 0.831 0.857 0.714 CB 1.343 15 residues pruned to eliminate duplicates Z: 33 26.189 1.871 0.834 0.761 0.906 0.469 CB 1.181 33 residues pruned to eliminate duplicates Z: 14 13.344 1.942 0.700 0.718 0.769 0.462 CB 1.197 14 residues pruned to eliminate duplicates Z: 41 23.325 1.844 0.720 0.648 0.850 0.375 CB 1.191 41 residues pruned to eliminate duplicates Z: 26 22.064 1.756 0.849 0.765 0.920 0.640 CB 1.168 26 residues pruned to eliminate duplicates Z: 27 24.970 1.839 0.962 0.689 0.885 0.500 CB 1.291 27 residues pruned to eliminate duplicates Z: 21 12.109 1.785 0.649 0.522 0.850 0.350 CB 1.059 21 residues pruned to eliminate duplicates Z: 19 12.938 1.723 0.699 0.587 0.833 0.278 CB 1.150 19 residues pruned to eliminate duplicates Z: 15 21.250 1.861 0.863 0.831 1.000 0.643 CB 1.230 15 residues pruned to eliminate duplicates Z: 15 16.244 1.848 0.901 0.791 0.786 0.214 N 1.218 15 residues pruned to eliminate duplicates Z: 41 28.960 1.798 0.849 0.710 0.900 0.400 CB 1.265 41 residues pruned to eliminate duplicates Z: 23 20.314 1.891 0.685 0.787 0.909 0.273 CB 1.162 23 residues pruned to eliminate duplicates Z: 18 10.296 1.734 0.612 0.532 0.882 0.176 CB 0.981 18 residues pruned to eliminate duplicates Z: 16 10.197 1.689 0.739 0.651 0.667 0.133 CB 1.167 16 residues pruned to eliminate duplicates Z: 33 26.626 1.907 0.749 0.804 0.844 0.500 CB 1.282 33 residues pruned to eliminate duplicates Z: 24 24.224 1.819 0.974 0.810 0.957 0.435 CB 1.123 24 residues pruned to eliminate duplicates Z: 13 20.989 1.868 1.126 0.745 0.917 0.667 CB 1.337 13 residues pruned to eliminate duplicates Z: 18 20.948 1.875 0.934 0.816 0.941 0.412 CB 1.131 18 residues pruned to eliminate duplicates Z: 17 14.763 1.800 0.525 0.738 0.938 0.500 CB 1.159 17 residues pruned to eliminate duplicates Z: 13 14.694 1.778 0.748 0.826 0.833 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 50 30.158 1.792 0.628 0.747 0.878 0.551 CB 1.350 50 residues pruned to eliminate duplicates Z: 14 14.760 1.826 0.592 0.790 0.846 0.692 CB 1.290 14 residues pruned to eliminate duplicates Z: 33 24.533 1.861 0.585 0.829 0.938 0.656 CB 1.180 33 residues pruned to eliminate duplicates Z: 30 21.175 1.709 0.610 0.723 0.897 0.517 CB 1.303 24 residues pruned to eliminate duplicates Z: 20 18.652 1.717 0.622 0.863 0.947 0.789 CB 1.190 20 residues pruned to eliminate duplicates Z: 17 21.262 1.840 0.707 0.895 1.000 0.750 CB 1.212 17 residues pruned to eliminate duplicates Z: 16 14.171 1.759 0.810 0.838 0.800 0.533 CB 1.074 16 residues pruned to eliminate duplicates Z: 26 21.321 1.792 0.752 0.894 0.880 0.640 CB 1.108 26 residues pruned to eliminate duplicates Z: 17 15.010 1.702 0.713 0.808 0.875 0.500 CB 1.125 17 residues pruned to eliminate duplicates Z: 21 16.897 1.784 0.661 0.842 0.900 0.550 CB 1.055 21 residues pruned to eliminate duplicates Z: 8 2.190 1.494 0.641 0.232 0.571 0.429 N 0.807 Z: 8 6.655 1.602 0.371 0.652 0.857 0.571 O 1.159 Z: 8 7.188 1.674 0.460 0.693 0.857 0.714 O 1.087 16 residues pruned to eliminate duplicates Z: 10 6.684 1.734 0.158 0.523 0.889 0.444 O 1.219 Z: 15 14.827 1.831 0.310 0.862 1.000 0.714 O 1.213 15 residues pruned to eliminate duplicates Z: 18 11.907 1.799 0.683 0.619 0.824 0.529 CB 1.035 18 residues pruned to eliminate duplicates Z: 17 16.951 1.787 0.783 0.742 0.875 0.500 CB 1.224 17 residues pruned to eliminate duplicates Z: 10 17.134 1.876 0.771 0.844 0.889 0.444 CB 1.439 10 residues pruned to eliminate duplicates Z: 14 14.706 1.817 0.780 0.791 0.846 0.538 CB 1.155 14 residues pruned to eliminate duplicates Z: 15 16.428 1.869 0.702 0.743 0.857 0.500 CB 1.296 15 residues pruned to eliminate duplicates Z: 12 17.126 1.850 0.591 0.830 1.000 0.727 O 1.319 12 residues pruned to eliminate duplicates Z: 24 15.808 1.766 0.505 0.674 0.870 0.609 CB 1.216 38 residues pruned to eliminate duplicates Z: 10 11.202 1.837 0.431 0.864 0.889 0.889 O 1.172 10 residues pruned to eliminate duplicates Z: 15 16.605 1.823 0.420 0.869 0.929 0.571 O 1.349 15 residues pruned to eliminate duplicates Z: 15 18.790 1.852 0.653 0.910 0.929 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 25 17.292 1.808 0.641 0.633 0.917 0.625 CB 1.145 25 residues pruned to eliminate duplicates Z: 15 17.110 1.791 0.686 0.797 0.929 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 8 5.483 1.680 0.264 0.419 0.857 0.286 O 1.240 16 residues pruned to eliminate duplicates Z: 21 20.459 1.903 0.569 0.688 0.900 0.700 O 1.434 21 residues pruned to eliminate duplicates Z: 11 10.287 1.870 0.371 0.408 1.000 0.600 O 1.397 11 residues pruned to eliminate duplicates Z: 18 16.333 1.874 0.429 0.666 1.000 0.882 O 1.268 18 residues pruned to eliminate duplicates Z: 6 4.733 1.951 0.038 0.298 1.000 0.600 O 1.310 Z: 16 17.591 1.939 0.416 0.756 1.000 0.933 O 1.318 22 residues pruned to eliminate duplicates Z: 20 17.128 1.900 0.493 0.634 0.947 0.789 O 1.290 20 residues pruned to eliminate duplicates Z: 16 12.831 1.879 0.676 0.410 0.800 0.467 N 1.446 16 residues pruned to eliminate duplicates Z: 18 13.369 1.841 0.591 0.651 0.882 0.647 O 1.090 18 residues pruned to eliminate duplicates Z: 18 11.884 1.836 0.262 0.415 1.000 0.529 O 1.360 18 residues pruned to eliminate duplicates Z: 16 10.241 1.858 0.529 0.537 0.800 0.667 O 1.122 16 residues pruned to eliminate duplicates Z: 19 18.220 1.895 0.550 0.649 0.944 0.778 O 1.347 19 residues pruned to eliminate duplicates Z: 19 18.740 1.940 0.555 0.627 0.889 0.667 O 1.461 19 residues pruned to eliminate duplicates Z: 20 21.895 1.911 0.587 0.699 0.947 0.842 O 1.458 20 residues pruned to eliminate duplicates Z: 19 22.089 1.905 0.690 0.693 0.944 0.778 O 1.434 19 residues pruned to eliminate duplicates Z: 19 19.445 1.919 0.520 0.684 0.944 0.667 O 1.405 19 residues pruned to eliminate duplicates Z: 20 17.993 1.935 0.510 0.668 0.895 0.789 O 1.352 20 residues pruned to eliminate duplicates Z: 21 21.636 1.841 0.709 0.651 0.950 0.650 N 1.406 21 residues pruned to eliminate duplicates Z: 13 18.822 1.793 0.722 0.919 1.000 0.917 O 1.241 13 residues pruned to eliminate duplicates Z: 21 22.514 1.890 0.535 0.772 1.000 0.800 O 1.364 30 residues pruned to eliminate duplicates Z: 17 22.565 1.787 0.700 0.865 1.000 0.812 O 1.360 17 residues pruned to eliminate duplicates Z: 25 18.345 1.769 0.461 0.662 0.917 0.667 O 1.361 22 residues pruned to eliminate duplicates Z: 17 17.259 1.700 0.696 0.882 0.875 0.562 CB 1.238 17 residues pruned to eliminate duplicates Z: 10 4.130 1.419 0.533 0.484 0.778 0.556 CB 0.827 Z: 10 7.051 1.455 0.607 0.786 0.889 0.778 CB 0.879 11 residues pruned to eliminate duplicates Z: 9 6.284 1.517 0.534 0.763 0.875 0.750 CB 0.864 13 residues pruned to eliminate duplicates Z: 16 6.478 1.451 0.637 0.769 0.800 0.600 CB 0.693 8 residues pruned to eliminate duplicates Z: 11 5.660 1.470 0.474 0.801 0.900 0.500 CB 0.705 11 residues pruned to eliminate duplicates Z: 10 2.557 1.405 0.170 0.386 0.778 0.667 CB 0.752 10 residues pruned to eliminate duplicates Z: 8 3.295 1.527 0.326 0.713 0.714 0.000 N 0.710 8 residues pruned to eliminate duplicates Z: 11 4.315 1.470 0.727 0.349 0.700 0.300 CB 0.905 8 residues pruned to eliminate duplicates Z: 31 20.777 1.732 0.468 0.881 0.967 0.900 CB 1.118 40 residues pruned to eliminate duplicates Z: 27 22.108 1.738 0.563 0.908 1.000 0.885 CB 1.133 27 residues pruned to eliminate duplicates Z: 9 3.784 1.444 0.381 0.471 0.750 0.500 O 0.921 9 residues pruned to eliminate duplicates Z: 10 6.627 1.594 0.639 0.470 0.778 0.667 N 1.120 10 residues pruned to eliminate duplicates Z: 9 6.856 1.545 0.528 0.631 0.875 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 21 10.842 1.704 0.440 0.473 0.800 0.300 O 1.269 21 residues pruned to eliminate duplicates Z: 10 7.332 1.656 0.545 0.544 0.778 0.444 CB 1.176 10 residues pruned to eliminate duplicates Z: 10 7.327 1.598 0.682 0.514 0.778 0.222 CB 1.152 10 residues pruned to eliminate duplicates Z: 18 6.735 1.609 0.578 0.420 0.647 0.353 N 1.081 18 residues pruned to eliminate duplicates Z: 21 10.942 1.713 0.473 0.510 0.750 0.600 CB 1.281 21 residues pruned to eliminate duplicates Z: 22 10.163 1.755 0.475 0.572 0.714 0.476 CB 1.119 22 residues pruned to eliminate duplicates Z: 28 14.168 1.672 0.645 0.654 0.778 0.556 CB 1.105 28 residues pruned to eliminate duplicates Z: 16 11.081 1.692 0.514 0.817 0.733 0.533 CB 1.156 16 residues pruned to eliminate duplicates Z: 22 18.466 1.702 0.630 0.768 0.952 0.619 CB 1.202 22 residues pruned to eliminate duplicates Z: 17 11.137 1.699 0.504 0.774 0.875 0.500 CB 0.977 17 residues pruned to eliminate duplicates Z: 16 15.333 1.836 0.532 0.738 0.800 0.600 O 1.421 16 residues pruned to eliminate duplicates Z: 24 11.469 1.612 0.770 0.630 0.783 0.565 CB 0.948 24 residues pruned to eliminate duplicates Z: 15 16.232 1.808 0.605 0.720 0.929 0.571 N 1.320 15 residues pruned to eliminate duplicates Z: 17 19.294 1.821 0.686 0.806 0.875 0.750 CB 1.375 17 residues pruned to eliminate duplicates Z: 18 18.371 1.886 0.640 0.803 0.882 0.647 CB 1.253 18 residues pruned to eliminate duplicates Z: 16 13.373 1.708 0.639 0.593 0.867 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 26 16.889 1.755 0.602 0.675 0.840 0.560 CB 1.218 26 residues pruned to eliminate duplicates Z: 21 17.066 1.751 0.623 0.612 0.900 0.550 CB 1.342 21 residues pruned to eliminate duplicates Z: 38 21.795 1.699 0.661 0.713 0.865 0.595 CB 1.210 38 residues pruned to eliminate duplicates Z: 26 19.443 1.730 0.663 0.754 0.880 0.680 CB 1.225 26 residues pruned to eliminate duplicates Z: 13 15.230 1.801 0.589 0.803 0.917 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 16 18.653 1.793 0.631 0.818 0.933 0.867 CB 1.339 16 residues pruned to eliminate duplicates Z: 8 7.660 1.899 0.014 0.572 1.000 0.714 CB 1.402 8 residues pruned to eliminate duplicates Z: 13 14.164 1.706 0.648 0.652 0.917 0.750 N 1.378 24 residues pruned to eliminate duplicates Z: 14 16.298 1.757 0.477 0.904 1.000 1.000 CB 1.241 14 residues pruned to eliminate duplicates Z: 12 13.532 1.893 0.324 0.711 0.909 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 14 22.523 1.800 0.793 0.915 1.000 0.923 CB 1.367 14 residues pruned to eliminate duplicates Z: 15 16.939 1.803 0.589 0.883 1.000 0.929 CB 1.142 15 residues pruned to eliminate duplicates Z: 11 13.164 1.848 0.573 0.845 0.900 0.600 CB 1.184 11 residues pruned to eliminate duplicates Z: 16 5.540 1.441 0.592 0.366 0.733 0.533 CB 0.981 16 residues pruned to eliminate duplicates Z: 16 11.290 1.626 0.585 0.601 0.933 0.600 CB 1.100 16 residues pruned to eliminate duplicates Z: 23 18.919 1.699 0.609 0.792 0.955 0.545 CB 1.196 23 residues pruned to eliminate duplicates Z: 6 2.173 1.667 0.121 0.670 0.800 0.400 CB 0.556 Z: 21 17.000 1.733 0.596 0.848 0.850 0.350 CB 1.200 27 residues pruned to eliminate duplicates Z: 16 15.002 1.661 0.445 0.911 1.000 0.800 CB 1.144 16 residues pruned to eliminate duplicates Z: 11 9.069 1.664 0.560 0.692 0.800 0.400 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 9.507 1.776 0.794 0.685 0.750 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 9 5.801 1.684 0.513 0.573 0.625 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 27 16.560 1.658 0.623 0.806 0.923 0.577 CB 1.001 27 residues pruned to eliminate duplicates Z: 18 16.608 1.614 0.843 0.778 1.000 0.824 CB 1.060 18 residues pruned to eliminate duplicates Z: 17 12.279 1.514 0.771 0.720 0.938 0.750 CB 1.001 17 residues pruned to eliminate duplicates Z: 18 14.085 1.610 0.868 0.739 1.000 0.471 CB 0.917 18 residues pruned to eliminate duplicates Z: 17 15.089 1.625 0.671 0.672 0.938 0.812 CB 1.264 17 residues pruned to eliminate duplicates Z: 13 14.347 1.700 0.842 0.663 0.917 0.500 CB 1.240 13 residues pruned to eliminate duplicates Z: 13 4.889 1.486 0.399 0.656 0.667 0.250 CB 0.881 13 residues pruned to eliminate duplicates Z: 18 14.125 1.680 0.695 0.814 0.824 0.588 CB 1.112 18 residues pruned to eliminate duplicates Z: 19 11.258 1.556 0.456 0.690 0.833 0.778 CB 1.181 19 residues pruned to eliminate duplicates Z: 8 5.816 1.464 0.111 0.647 1.000 0.429 CB 1.178 4 residues pruned to eliminate duplicates Z: 6 3.908 1.436 0.428 0.738 0.800 0.400 O 0.861 6 residues pruned to eliminate duplicates Z: 11 5.607 1.371 0.453 0.721 0.800 0.500 CB 0.911 8 residues pruned to eliminate duplicates Z: 14 8.334 1.590 0.211 0.796 0.923 0.538 O 1.003 14 residues pruned to eliminate duplicates Z: 6 7.639 1.778 0.507 0.573 0.800 0.600 O 1.485 6 residues pruned to eliminate duplicates Z: 12 9.774 1.634 0.294 0.800 0.909 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 17 6.047 1.522 0.261 0.489 0.688 0.500 O 1.157 20 residues pruned to eliminate duplicates Z: 8 9.788 1.617 0.668 0.833 1.000 0.429 O 1.029 8 residues pruned to eliminate duplicates Z: 10 11.085 1.630 0.771 0.786 0.889 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 9 7.187 1.598 0.366 0.714 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 13 9.578 1.630 0.427 0.748 0.917 0.417 CB 1.039 13 residues pruned to eliminate duplicates Z: 15 11.611 1.582 0.550 0.796 0.857 0.357 CB 1.139 15 residues pruned to eliminate duplicates Z: 15 11.873 1.620 0.549 0.769 0.929 0.714 CB 1.073 15 residues pruned to eliminate duplicates Z: 12 2.934 1.407 0.110 0.402 0.818 0.545 CB 0.768 12 residues pruned to eliminate duplicates Z: 6 2.174 1.511 -0.363 0.632 0.800 0.800 CB 1.116 5 residues pruned to eliminate duplicates Z: 13 14.710 1.841 0.603 0.908 1.000 0.833 CB 1.022 13 residues pruned to eliminate duplicates Z: 15 10.624 1.643 0.526 0.673 0.786 0.357 CB 1.230 15 residues pruned to eliminate duplicates Z: 11 12.953 1.832 0.511 0.878 1.000 0.800 CB 1.073 11 residues pruned to eliminate duplicates Z: 19 11.846 1.638 0.372 0.765 0.944 0.722 CB 1.039 19 residues pruned to eliminate duplicates Z: 15 12.185 1.756 0.475 0.740 0.929 0.500 CB 1.092 15 residues pruned to eliminate duplicates Z: 18 12.540 1.743 0.573 0.749 0.941 0.647 CB 0.943 18 residues pruned to eliminate duplicates Z: 11 5.190 1.588 0.599 0.701 0.800 0.600 CB 0.673 11 residues pruned to eliminate duplicates Z: 16 10.048 1.667 0.582 0.682 0.867 0.200 CB 0.960 16 residues pruned to eliminate duplicates Z: 15 10.191 1.682 0.422 0.606 0.857 0.214 N 1.201 15 residues pruned to eliminate duplicates Z: 17 18.257 1.796 0.567 0.904 1.000 0.875 CB 1.155 17 residues pruned to eliminate duplicates Z: 19 16.815 1.812 0.922 0.856 0.944 0.667 CB 0.888 19 residues pruned to eliminate duplicates Z: 25 17.262 1.686 0.818 0.658 0.875 0.500 CB 1.135 25 residues pruned to eliminate duplicates Z: 23 19.040 1.741 0.783 0.735 0.955 0.500 CB 1.109 23 residues pruned to eliminate duplicates Z: 19 18.500 1.759 1.057 0.764 0.944 0.444 CB 1.010 19 residues pruned to eliminate duplicates Z: 21 17.481 1.765 0.769 0.647 0.900 0.500 CB 1.213 21 residues pruned to eliminate duplicates Z: 28 18.393 1.719 0.760 0.613 0.852 0.519 CB 1.233 28 residues pruned to eliminate duplicates Z: 21 23.157 1.730 0.788 0.816 1.000 0.800 CB 1.272 21 residues pruned to eliminate duplicates Z: 10 5.479 1.654 0.393 0.458 0.667 0.556 N 1.240 10 residues pruned to eliminate duplicates Z: 15 14.983 1.846 0.750 0.825 0.786 0.714 CB 1.190 15 residues pruned to eliminate duplicates Z: 25 16.909 1.750 0.783 0.547 0.917 0.792 CB 1.153 25 residues pruned to eliminate duplicates Z: 9 4.759 1.636 0.549 0.283 0.625 0.375 CB 1.356 9 residues pruned to eliminate duplicates Z: 24 11.282 1.710 0.434 0.645 0.783 0.565 CB 1.071 24 residues pruned to eliminate duplicates Z: 19 19.257 1.783 0.834 0.809 0.833 0.667 CB 1.272 19 residues pruned to eliminate duplicates Z: 25 19.874 1.784 0.876 0.869 0.875 0.500 CB 1.012 25 residues pruned to eliminate duplicates Z: 25 16.204 1.747 0.768 0.684 0.875 0.417 CB 1.034 25 residues pruned to eliminate duplicates Z: 18 14.206 1.703 0.905 0.736 0.941 0.471 CB 0.914 18 residues pruned to eliminate duplicates Z: 27 22.789 1.764 0.692 0.885 0.962 0.462 CB 1.124 27 residues pruned to eliminate duplicates Z: 20 11.364 1.634 0.485 0.512 0.842 0.474 CB 1.260 20 residues pruned to eliminate duplicates Z: 16 14.703 1.660 0.512 0.676 0.933 0.600 CB 1.378 16 residues pruned to eliminate duplicates Z: 13 10.730 1.723 0.256 0.628 0.917 0.833 O 1.384 13 residues pruned to eliminate duplicates Z: 19 16.502 1.751 0.539 0.798 0.944 0.722 CB 1.177 20 residues pruned to eliminate duplicates Z: 17 19.676 1.725 0.661 0.908 1.000 0.938 CB 1.219 17 residues pruned to eliminate duplicates Z: 25 9.901 1.705 0.493 0.824 0.583 0.500 CB 1.029 25 residues pruned to eliminate duplicates Z: 9 7.171 1.827 0.335 0.586 0.750 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 13 9.473 1.750 0.458 0.609 0.833 0.333 CB 1.159 13 residues pruned to eliminate duplicates Z: 11 10.833 1.872 0.444 0.684 0.900 0.700 CB 1.189 11 residues pruned to eliminate duplicates Z: 15 11.813 1.723 0.443 0.665 0.786 0.571 CB 1.387 15 residues pruned to eliminate duplicates Z: 17 15.703 1.758 0.542 0.826 0.938 0.625 CB 1.165 17 residues pruned to eliminate duplicates Z: 29 16.472 1.719 0.639 0.645 0.821 0.500 CB 1.174 29 residues pruned to eliminate duplicates Z: 11 5.831 1.614 0.235 0.414 0.900 0.300 CB 1.125 7 residues pruned to eliminate duplicates Z: 7 5.748 1.314 0.583 0.718 1.000 0.333 CB 0.926 Z: 7 4.101 1.321 0.628 0.589 0.667 0.667 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 3.233 1.337 0.086 0.538 0.857 0.571 CB 0.945 8 residues pruned to eliminate duplicates Z: 6 3.989 1.340 0.874 0.858 1.000 0.600 CB 0.523 6 residues pruned to eliminate duplicates Z: 7 4.620 1.345 0.700 0.540 0.833 0.667 CB 0.952 Z: 7 5.692 1.328 0.692 0.814 1.000 0.833 CB 0.787 11 residues pruned to eliminate duplicates Z: 13 4.186 1.468 0.879 0.803 0.833 0.750 CB 0.403 13 residues pruned to eliminate duplicates Z: 13 7.702 1.476 0.609 0.862 1.000 0.750 CB 0.687 11 residues pruned to eliminate duplicates Z: 10 3.792 1.450 0.599 0.621 0.667 0.333 CB 0.729 10 residues pruned to eliminate duplicates Z: 6 6.290 1.620 0.212 0.641 1.000 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 6 4.211 1.499 0.224 0.479 0.800 0.200 N 1.310 6 residues pruned to eliminate duplicates Z: 7 5.489 1.395 0.750 0.647 0.667 0.333 N 1.200 7 residues pruned to eliminate duplicates Z: 9 3.325 1.546 0.568 0.504 0.500 0.125 N 0.966 9 residues pruned to eliminate duplicates Z: 13 5.118 1.517 0.285 0.607 0.667 0.417 N 1.027 13 residues pruned to eliminate duplicates Z: 12 3.984 1.470 0.419 0.507 0.545 0.273 N 1.049 12 residues pruned to eliminate duplicates Z: 16 3.941 1.471 0.288 0.470 0.667 0.467 CB 0.831 18 residues pruned to eliminate duplicates Z: 20 11.010 1.545 0.492 0.887 0.947 0.842 CB 0.834 16 residues pruned to eliminate duplicates Z: 8 6.151 1.456 0.609 0.798 0.857 0.571 CB 0.892 8 residues pruned to eliminate duplicates Z: 9 11.093 1.655 0.665 0.710 1.000 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 15 10.263 1.525 0.628 0.813 0.857 0.429 CB 0.981 15 residues pruned to eliminate duplicates Z: 12 11.728 1.650 0.677 0.800 1.000 0.727 CB 0.983 12 residues pruned to eliminate duplicates Z: 13 13.269 1.656 0.657 0.764 0.917 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 13 12.932 1.639 0.658 0.780 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 13 8.367 1.594 0.784 0.698 0.833 0.333 CB 0.850 13 residues pruned to eliminate duplicates Z: 13 9.771 1.605 0.454 0.682 0.833 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 12 13.265 1.691 0.732 0.885 1.000 0.727 CB 0.986 12 residues pruned to eliminate duplicates Z: 16 11.686 1.592 0.709 0.843 0.800 0.600 CB 1.032 16 residues pruned to eliminate duplicates Z: 15 13.076 1.615 0.639 0.891 1.000 0.643 CB 0.949 15 residues pruned to eliminate duplicates Z: 6 4.974 1.498 0.544 0.465 1.000 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 18 13.307 1.606 0.762 0.843 0.882 0.706 CB 0.962 24 residues pruned to eliminate duplicates Z: 18 12.525 1.550 0.858 0.839 0.824 0.529 CB 0.957 18 residues pruned to eliminate duplicates Z: 6 3.897 1.373 0.770 0.449 0.800 0.600 O 0.944 6 residues pruned to eliminate duplicates Z: 21 8.157 1.796 0.435 0.244 0.700 0.400 CB 1.359 21 residues pruned to eliminate duplicates Z: 13 5.444 1.620 0.386 0.182 0.750 0.500 O 1.368 13 residues pruned to eliminate duplicates Z: 29 19.095 1.931 0.273 0.578 0.964 0.643 O 1.413 29 residues pruned to eliminate duplicates Z: 18 16.243 1.982 0.153 0.887 0.941 0.941 O 1.320 18 residues pruned to eliminate duplicates Z: 14 11.092 1.950 0.244 0.386 0.923 0.462 O 1.551 15 residues pruned to eliminate duplicates Z: 7 6.840 1.746 0.029 0.833 0.833 0.500 CB 1.400 7 residues pruned to eliminate duplicates Z: 19 17.740 1.950 0.445 0.524 0.889 0.556 CB 1.630 18 residues pruned to eliminate duplicates Z: 15 20.347 1.999 0.489 0.837 0.929 0.857 CB 1.472 15 residues pruned to eliminate duplicates Z: 13 22.683 2.082 0.589 0.912 1.000 1.000 CB 1.402 13 residues pruned to eliminate duplicates Z: 29 25.400 1.986 0.544 0.616 0.929 0.750 CB 1.510 29 residues pruned to eliminate duplicates Z: 19 20.589 1.984 0.475 0.701 0.889 0.778 CB 1.554 19 residues pruned to eliminate duplicates Z: 28 26.751 1.989 0.526 0.703 0.963 0.741 CB 1.464 28 residues pruned to eliminate duplicates Z: 26 30.364 2.056 0.626 0.645 0.960 0.680 CB 1.651 28 residues pruned to eliminate duplicates Z: 18 29.718 2.030 0.635 0.934 1.000 0.941 CB 1.515 18 residues pruned to eliminate duplicates Z: 29 22.613 1.917 0.533 0.689 0.929 0.679 CB 1.316 29 residues pruned to eliminate duplicates Z: 17 22.182 2.036 0.535 0.803 0.875 0.812 CB 1.556 17 residues pruned to eliminate duplicates Z: 28 24.333 2.020 0.560 0.593 0.889 0.593 CB 1.529 28 residues pruned to eliminate duplicates Z: 20 21.658 2.006 0.694 0.760 0.895 0.737 CB 1.298 20 residues pruned to eliminate duplicates Z: 41 27.663 1.998 0.530 0.610 0.875 0.525 CB 1.473 41 residues pruned to eliminate duplicates Z: 29 24.903 1.989 0.488 0.651 0.893 0.679 CB 1.548 29 residues pruned to eliminate duplicates Z: 20 26.158 1.994 0.635 0.798 1.000 0.842 CB 1.418 20 residues pruned to eliminate duplicates Z: 12 6.974 1.696 0.249 0.443 0.818 0.455 CB 1.287 6 residues pruned to eliminate duplicates Z: 11 10.363 1.695 0.359 0.918 1.000 1.000 O 1.004 11 residues pruned to eliminate duplicates Z: 11 9.500 1.695 0.141 0.806 1.000 0.900 O 1.190 11 residues pruned to eliminate duplicates Z: 15 9.161 1.695 0.302 0.634 0.786 0.714 O 1.245 15 residues pruned to eliminate duplicates Z: 11 11.561 1.666 0.499 0.778 1.000 0.800 CB 1.145 11 residues pruned to eliminate duplicates Z: 23 10.684 1.667 0.429 0.617 0.636 0.455 CB 1.345 23 residues pruned to eliminate duplicates Z: 11 8.939 1.672 0.280 0.788 0.900 0.500 CB 1.139 11 residues pruned to eliminate duplicates Z: 8 4.441 1.655 0.243 0.537 0.857 0.571 CB 0.918 8 residues pruned to eliminate duplicates Z: 11 7.661 1.601 0.598 0.644 0.700 0.500 CB 1.183 9 residues pruned to eliminate duplicates Z: 10 9.755 1.652 0.686 0.821 0.889 0.556 CB 0.994 11 residues pruned to eliminate duplicates Z: 11 7.897 1.575 0.643 0.719 0.800 0.700 CB 0.990 11 residues pruned to eliminate duplicates Z: 19 9.942 1.603 0.567 0.585 0.889 0.444 CB 0.967 19 residues pruned to eliminate duplicates 6 1.467 1.429 0.359 0.216 0.600 0.400 CB 0.787 ? 354 residues left after pruning, divided into chains as follows: A: 77 B: 24 C: 40 D: 17 E: 21 F: 8 G: 41 H: 36 I: 69 J: 21 CC for partial structure against native data = 48.94 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.804, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.815, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.824, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.822, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.820, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.818, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1292 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.562 1.866 0.557 0.723 0.800 0.600 CB 1.662 B: 16 11.110 1.896 0.371 0.374 0.867 0.533 CB 1.457 6 residues pruned to eliminate duplicates C: 28 12.936 1.775 0.350 0.599 0.926 0.704 CB 1.021 D: 8 5.405 1.903 0.400 0.252 0.714 0.571 O 1.429 8 residues pruned to eliminate duplicates E: 11 13.269 1.797 0.662 0.834 1.000 0.900 CB 1.053 F: 12 17.525 1.858 0.464 0.924 1.000 0.909 O 1.364 G: 16 15.529 1.731 0.586 0.857 0.933 0.733 CB 1.153 11 residues pruned to eliminate duplicates H: 18 22.601 1.957 0.401 0.920 1.000 0.941 CB 1.408 I: 8 7.950 1.782 0.619 0.759 0.857 0.714 CB 0.964 J: 8 4.408 1.820 0.838 0.470 0.571 0.429 CB 0.898 K: 30 26.790 1.790 0.616 0.881 0.931 0.862 CB 1.338 L: 8 5.080 1.681 0.292 0.468 0.857 0.857 O 1.065 M: 20 25.083 1.927 0.658 0.900 0.947 0.789 CB 1.358 18 residues pruned to eliminate duplicates N: 17 7.384 1.655 0.776 0.295 0.688 0.438 O 1.150 25 residues pruned to eliminate duplicates O: 8 6.402 1.992 0.627 0.809 1.000 0.714 CB 0.571 8 residues pruned to eliminate duplicates P: 25 27.147 1.877 0.817 0.903 0.958 0.625 CB 1.209 Q: 28 24.738 1.765 0.704 0.889 0.963 0.741 CB 1.183 R: 9 2.205 1.649 0.179 0.376 0.625 0.500 CB 0.733 S: 17 17.866 1.937 0.283 0.912 1.000 1.000 O 1.272 17 residues pruned to eliminate duplicates T: 25 21.904 1.732 0.670 0.855 0.917 0.625 CB 1.245 25 residues pruned to eliminate duplicates U: 9 7.173 1.473 0.814 0.710 0.875 0.750 CB 0.896 V: 30 21.324 1.752 0.807 0.825 0.828 0.483 CB 1.140 30 residues pruned to eliminate duplicates 8 1.415 1.535 0.367 0.190 0.571 0.286 CB 0.646 ? 6 0.414 1.291 0.302 0.386 0.400 0.400 CB 0.311 ? W: 16 15.589 1.756 0.874 0.836 0.933 0.667 CB 0.981 9 residues pruned to eliminate duplicates X: 27 29.815 1.930 0.719 0.919 0.923 0.808 CB 1.345 25 residues pruned to eliminate duplicates Y: 10 14.888 1.943 0.990 0.808 0.889 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 32 30.203 1.953 0.538 0.882 1.000 0.839 O 1.306 36 residues pruned to eliminate duplicates Z: 11 7.620 1.972 0.604 0.905 1.000 0.900 CB 0.542 11 residues pruned to eliminate duplicates Z: 26 22.130 1.941 0.536 0.589 1.000 0.600 CB 1.364 33 residues pruned to eliminate duplicates Z: 10 4.001 1.739 0.254 0.234 0.778 0.333 CB 1.071 Z: 7 11.205 1.801 0.400 0.790 1.000 1.000 CB 1.406 Z: 10 2.289 1.274 0.218 0.261 0.667 0.333 N 0.969 Z: 33 29.627 1.849 0.738 0.917 0.969 0.719 CB 1.187 33 residues pruned to eliminate duplicates Z: 7 4.063 1.266 0.201 0.656 1.000 0.833 CB 0.944 Z: 12 10.752 1.712 0.302 0.855 1.000 0.727 O 1.074 Z: 9 5.099 1.595 0.270 0.413 0.875 0.750 O 1.114 6 1.836 1.090 0.667 0.404 1.000 0.400 CB 0.500 ? Z: 13 14.571 1.887 0.488 0.870 1.000 0.833 O 1.093 13 residues pruned to eliminate duplicates Z: 12 6.208 1.760 0.234 0.447 0.727 0.455 CB 1.252 Z: 20 21.400 1.786 0.610 0.878 1.000 0.842 CB 1.239 Z: 16 10.523 1.814 0.788 0.702 0.733 0.467 CB 0.951 13 residues pruned to eliminate duplicates Z: 10 4.064 1.208 0.644 0.306 0.889 0.667 N 0.952 Z: 6 3.846 1.306 0.653 0.780 0.800 0.600 CB 0.778 Z: 17 16.764 1.687 0.549 0.902 1.000 0.750 CB 1.144 9 residues pruned to eliminate duplicates Z: 8 3.719 1.818 0.341 0.569 0.857 0.571 CB 0.629 Z: 34 32.639 2.027 0.580 0.645 1.000 0.727 CB 1.549 29 residues pruned to eliminate duplicates Z: 8 5.286 1.522 0.501 0.374 0.857 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 17 12.688 1.654 0.706 0.775 0.750 0.500 CB 1.175 17 residues pruned to eliminate duplicates Z: 7 3.974 1.742 -0.166 0.569 1.000 0.833 CB 1.046 Z: 14 9.293 1.467 0.648 0.617 0.846 0.462 CB 1.128 Z: 8 3.736 1.678 0.308 0.441 0.714 0.286 CB 0.957 Z: 10 6.056 1.649 0.488 0.823 1.000 0.667 CB 0.622 14 residues pruned to eliminate duplicates Z: 8 4.861 1.626 0.239 0.348 0.857 0.429 CB 1.256 8 residues pruned to eliminate duplicates Z: 13 7.399 1.688 0.722 0.704 0.917 0.667 CB 0.666 Z: 11 7.596 1.717 0.780 0.512 0.800 0.600 CB 0.971 11 residues pruned to eliminate duplicates Z: 6 2.725 1.298 0.668 0.447 0.600 0.400 O 0.991 Z: 14 25.880 1.884 0.881 0.900 1.000 0.846 CB 1.447 13 residues pruned to eliminate duplicates Z: 16 12.760 1.676 0.300 0.879 1.000 0.800 O 1.096 16 residues pruned to eliminate duplicates Z: 15 7.176 1.796 0.556 0.659 0.857 0.786 CB 0.691 11 residues pruned to eliminate duplicates Z: 15 10.100 1.835 0.481 0.453 0.786 0.643 CB 1.327 16 residues pruned to eliminate duplicates Z: 7 6.902 1.594 0.575 0.617 1.000 0.833 CB 1.004 Z: 16 17.365 1.702 0.550 0.909 1.000 0.733 O 1.206 12 residues pruned to eliminate duplicates Z: 8 3.871 1.601 0.068 0.403 0.857 0.714 CB 1.106 Z: 17 18.604 1.732 0.769 0.829 1.000 0.750 CB 1.142 17 residues pruned to eliminate duplicates Z: 22 21.795 1.886 0.540 0.863 0.952 0.571 CB 1.261 22 residues pruned to eliminate duplicates Z: 6 6.672 1.595 0.229 0.667 1.000 0.400 N 1.304 Z: 22 20.085 1.717 0.750 0.824 0.905 0.571 CB 1.218 23 residues pruned to eliminate duplicates Z: 19 21.438 1.900 0.439 0.930 1.000 0.944 O 1.292 19 residues pruned to eliminate duplicates Z: 14 11.761 1.966 0.409 0.373 0.923 0.769 CB 1.460 14 residues pruned to eliminate duplicates Z: 14 12.531 1.645 0.626 0.790 0.769 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 6 3.600 1.642 0.148 0.429 1.000 0.800 CB 0.920 Z: 23 26.491 1.918 0.801 0.902 0.955 0.727 CB 1.221 23 residues pruned to eliminate duplicates Z: 22 20.736 1.865 0.633 0.866 1.000 0.667 CB 1.087 22 residues pruned to eliminate duplicates Z: 12 5.296 1.412 0.385 0.527 0.818 0.636 N 0.972 Z: 11 5.813 1.541 0.823 0.366 0.800 0.300 N 0.944 Z: 19 12.538 1.758 0.538 0.768 0.778 0.556 CB 1.108 20 residues pruned to eliminate duplicates Z: 11 4.312 1.615 0.343 0.776 0.900 0.700 CB 0.547 Z: 6 6.043 1.435 0.674 0.776 0.800 0.800 N 1.102 Z: 10 9.154 1.567 0.330 0.645 1.000 0.556 O 1.279 8 residues pruned to eliminate duplicates Z: 31 20.312 1.887 0.776 0.866 0.800 0.533 CB 1.012 31 residues pruned to eliminate duplicates Z: 10 4.783 1.589 0.209 0.339 0.778 0.556 O 1.271 10 residues pruned to eliminate duplicates Z: 13 8.866 1.646 0.693 0.814 0.667 0.583 CB 1.049 13 residues pruned to eliminate duplicates Z: 22 23.854 1.778 0.748 0.925 0.952 0.762 CB 1.234 22 residues pruned to eliminate duplicates Z: 6 2.647 1.361 0.124 0.787 1.000 0.800 CB 0.602 6 residues pruned to eliminate duplicates Z: 27 22.158 1.743 0.530 0.916 0.962 0.885 CB 1.197 27 residues pruned to eliminate duplicates Z: 12 15.682 1.752 0.966 0.888 0.909 0.455 CB 1.087 15 residues pruned to eliminate duplicates Z: 7 3.849 1.519 0.202 0.262 1.000 0.333 O 1.130 Z: 8 5.213 1.495 0.012 0.855 1.000 1.000 CB 0.961 Z: 6 4.826 1.825 0.625 0.520 0.600 0.400 O 1.189 Z: 9 2.766 1.225 0.226 0.298 0.875 0.250 N 0.932 Z: 8 2.859 1.382 0.587 0.524 0.571 0.429 CB 0.842 Z: 8 4.945 1.439 0.717 0.908 1.000 0.714 CB 0.537 Z: 12 13.849 1.810 0.365 0.930 1.000 1.000 O 1.181 12 residues pruned to eliminate duplicates Z: 11 8.905 1.667 0.472 0.809 0.900 0.800 CB 0.974 11 residues pruned to eliminate duplicates Z: 15 6.559 1.666 0.364 0.562 0.643 0.286 CB 1.129 15 residues pruned to eliminate duplicates Z: 15 11.629 1.694 0.293 0.914 1.000 0.786 CB 1.003 8 residues pruned to eliminate duplicates Z: 10 13.608 1.776 0.683 0.902 0.889 0.778 O 1.219 10 residues pruned to eliminate duplicates Z: 14 6.698 1.780 0.481 0.351 0.615 0.385 O 1.346 13 residues pruned to eliminate duplicates Z: 7 4.579 1.349 0.445 0.582 0.833 0.667 CB 1.063 Z: 9 5.784 1.516 0.765 0.666 0.750 0.500 CB 0.874 9 residues pruned to eliminate duplicates Z: 15 16.430 1.602 0.703 0.900 1.000 0.786 CB 1.150 Z: 13 6.636 1.464 0.552 0.585 0.750 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 6 3.203 1.350 0.794 0.416 0.800 0.400 CB 0.808 Z: 6 5.987 1.506 0.295 0.854 1.000 1.000 CB 1.014 Z: 11 5.608 1.500 0.275 0.409 0.900 0.300 N 1.134 Z: 21 23.539 1.876 0.828 0.929 1.000 0.900 CB 1.074 21 residues pruned to eliminate duplicates Z: 31 27.214 1.859 0.833 0.872 0.967 0.867 CB 1.100 31 residues pruned to eliminate duplicates Z: 8 2.279 1.470 0.980 0.269 0.571 0.286 N 0.673 Z: 7 2.548 1.404 0.131 0.408 0.833 0.500 N 0.866 Z: 15 23.254 1.874 0.841 0.852 1.000 0.500 CB 1.332 15 residues pruned to eliminate duplicates Z: 15 11.608 1.608 0.362 0.890 1.000 0.643 CB 1.019 16 residues pruned to eliminate duplicates Z: 6 3.540 1.368 0.301 0.590 1.000 0.600 N 0.816 Z: 8 4.294 1.519 0.542 0.283 0.714 0.429 CB 1.239 Z: 6 3.798 1.756 0.238 0.809 1.000 0.600 CB 0.597 Z: 7 2.818 1.428 0.358 0.242 0.667 0.667 C 1.200 Z: 14 6.560 1.601 0.427 0.347 0.846 0.308 O 1.111 6 residues pruned to eliminate duplicates Z: 7 7.052 1.668 0.338 0.685 1.000 0.667 CB 1.088 7 residues pruned to eliminate duplicates Z: 29 24.474 1.801 0.420 0.913 1.000 0.929 CB 1.280 27 residues pruned to eliminate duplicates Z: 20 22.086 1.746 0.827 0.882 0.947 0.789 CB 1.214 20 residues pruned to eliminate duplicates Z: 23 13.287 1.680 0.587 0.605 0.773 0.545 CB 1.245 23 residues pruned to eliminate duplicates Z: 33 31.309 1.855 0.797 0.904 0.938 0.688 CB 1.262 33 residues pruned to eliminate duplicates Z: 18 8.034 1.618 0.479 0.409 0.824 0.471 CB 1.087 19 residues pruned to eliminate duplicates Z: 20 13.772 1.763 0.629 0.585 0.737 0.263 CB 1.377 20 residues pruned to eliminate duplicates Z: 22 11.786 1.659 0.533 0.799 0.857 0.619 CB 0.908 22 residues pruned to eliminate duplicates 7 1.977 1.447 -0.020 0.331 0.667 0.333 CB 1.028 ? Z: 7 2.633 1.362 0.656 0.413 0.667 0.500 N 0.784 Z: 12 7.817 1.792 0.461 0.507 0.727 0.545 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 4.048 1.401 0.787 0.333 0.750 0.375 CB 0.915 Z: 15 13.870 1.880 0.678 0.769 0.786 0.714 CB 1.178 15 residues pruned to eliminate duplicates Z: 9 9.815 1.670 0.697 0.775 0.750 0.250 CB 1.281 9 residues pruned to eliminate duplicates 9 1.676 1.280 0.109 0.177 0.875 0.625 CB 0.705 ? Z: 16 14.316 1.708 0.543 0.907 1.000 0.933 CB 0.997 16 residues pruned to eliminate duplicates Z: 11 12.377 2.028 0.060 0.868 1.000 0.900 O 1.331 11 residues pruned to eliminate duplicates Z: 11 6.253 1.692 0.429 0.748 0.800 0.400 CB 0.819 11 residues pruned to eliminate duplicates Z: 24 17.858 1.736 0.736 0.845 0.870 0.609 CB 1.056 24 residues pruned to eliminate duplicates Z: 15 6.728 1.592 0.367 0.441 0.786 0.429 N 1.117 Z: 24 15.925 1.612 0.649 0.798 0.783 0.348 N 1.229 23 residues pruned to eliminate duplicates Z: 13 18.403 1.777 0.854 0.837 0.917 0.917 CB 1.315 13 residues pruned to eliminate duplicates Z: 8 5.233 2.060 0.195 0.861 1.000 1.000 CB 0.591 Z: 15 15.753 1.771 0.506 0.750 1.000 0.643 CB 1.262 14 residues pruned to eliminate duplicates Z: 10 8.446 1.636 0.450 0.862 1.000 0.889 CB 0.871 8 residues pruned to eliminate duplicates Z: 19 27.165 1.925 0.606 0.899 1.000 0.889 CB 1.480 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 5.643 1.702 0.466 0.261 0.750 0.500 CB 1.144 13 residues pruned to eliminate duplicates Z: 8 6.309 1.765 0.402 0.300 0.857 0.143 CB 1.406 8 residues pruned to eliminate duplicates Z: 9 5.727 1.859 0.510 0.259 0.750 0.750 N 1.266 9 residues pruned to eliminate duplicates Z: 6 3.425 2.055 -0.029 0.325 0.600 0.200 CB 1.550 6 residues pruned to eliminate duplicates Z: 11 4.833 1.743 0.361 0.146 0.700 0.300 CB 1.425 11 residues pruned to eliminate duplicates Z: 18 14.974 1.841 0.572 0.602 0.882 0.765 CB 1.290 19 residues pruned to eliminate duplicates Z: 10 13.856 1.845 0.478 0.883 1.000 1.000 CB 1.225 10 residues pruned to eliminate duplicates Z: 13 5.738 1.740 0.370 0.548 0.833 0.750 CB 0.795 13 residues pruned to eliminate duplicates Z: 10 7.308 1.819 0.322 0.578 1.000 0.667 CB 0.941 10 residues pruned to eliminate duplicates Z: 13 11.311 1.762 0.501 0.649 0.833 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 17 12.046 1.813 0.350 0.577 0.812 0.625 O 1.406 17 residues pruned to eliminate duplicates Z: 20 12.786 1.783 0.437 0.569 0.789 0.579 CB 1.357 20 residues pruned to eliminate duplicates Z: 15 12.296 1.843 0.381 0.687 0.929 0.786 CB 1.171 15 residues pruned to eliminate duplicates Z: 19 14.612 1.815 0.726 0.518 0.833 0.611 CB 1.296 19 residues pruned to eliminate duplicates Z: 13 12.804 1.861 0.592 0.618 0.750 0.417 O 1.488 13 residues pruned to eliminate duplicates Z: 23 15.544 1.878 0.383 0.627 0.864 0.636 CB 1.311 23 residues pruned to eliminate duplicates Z: 16 12.349 1.786 0.416 0.757 0.800 0.533 CB 1.255 16 residues pruned to eliminate duplicates Z: 15 15.139 1.774 0.449 0.841 1.000 0.643 CB 1.174 15 residues pruned to eliminate duplicates Z: 9 6.104 1.590 0.910 0.635 0.875 0.250 CB 0.716 9 residues pruned to eliminate duplicates Z: 19 12.238 1.780 0.711 0.533 0.722 0.278 O 1.268 19 residues pruned to eliminate duplicates Z: 23 17.673 1.803 0.697 0.720 0.773 0.364 CB 1.306 23 residues pruned to eliminate duplicates Z: 17 11.935 1.761 0.660 0.548 0.812 0.312 CB 1.198 17 residues pruned to eliminate duplicates Z: 34 18.225 1.802 0.520 0.540 0.879 0.424 CB 1.267 34 residues pruned to eliminate duplicates Z: 23 14.724 1.804 0.471 0.585 0.818 0.273 CB 1.333 23 residues pruned to eliminate duplicates Z: 32 17.545 1.827 0.659 0.577 0.806 0.484 CB 1.197 32 residues pruned to eliminate duplicates Z: 14 8.502 1.873 0.402 0.548 0.692 0.462 CB 1.238 14 residues pruned to eliminate duplicates Z: 34 20.334 1.844 0.615 0.632 0.788 0.515 CB 1.332 34 residues pruned to eliminate duplicates Z: 34 20.130 1.843 0.641 0.683 0.758 0.485 CB 1.293 34 residues pruned to eliminate duplicates Z: 27 14.263 1.785 0.593 0.457 0.769 0.538 CB 1.337 27 residues pruned to eliminate duplicates Z: 11 16.224 1.956 0.642 0.762 0.900 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 19 10.378 1.827 0.496 0.546 0.722 0.278 CB 1.184 19 residues pruned to eliminate duplicates Z: 40 28.124 1.901 0.677 0.748 0.897 0.641 CB 1.261 40 residues pruned to eliminate duplicates Z: 24 26.193 1.942 0.715 0.767 0.913 0.652 CB 1.417 24 residues pruned to eliminate duplicates Z: 23 27.876 1.978 0.631 0.834 1.000 0.818 CB 1.381 23 residues pruned to eliminate duplicates Z: 20 23.811 1.972 0.674 0.814 0.947 0.684 CB 1.330 20 residues pruned to eliminate duplicates Z: 31 23.623 1.869 0.673 0.678 0.867 0.700 CB 1.351 31 residues pruned to eliminate duplicates Z: 41 26.840 1.893 0.795 0.710 0.875 0.675 CB 1.179 41 residues pruned to eliminate duplicates Z: 42 28.154 1.856 0.774 0.695 0.902 0.537 CB 1.238 42 residues pruned to eliminate duplicates Z: 25 23.657 1.909 0.748 0.766 0.917 0.542 CB 1.246 25 residues pruned to eliminate duplicates Z: 20 19.292 1.962 0.692 0.798 0.895 0.579 CB 1.148 20 residues pruned to eliminate duplicates Z: 39 23.698 1.864 0.735 0.623 0.816 0.421 CB 1.298 39 residues pruned to eliminate duplicates Z: 32 21.988 1.869 0.731 0.728 0.871 0.516 CB 1.141 32 residues pruned to eliminate duplicates Z: 26 21.661 1.817 0.864 0.701 0.840 0.720 CB 1.268 26 residues pruned to eliminate duplicates Z: 28 29.362 1.912 0.766 0.826 0.852 0.593 CB 1.482 28 residues pruned to eliminate duplicates Z: 34 24.926 1.911 0.760 0.748 0.848 0.485 CB 1.219 34 residues pruned to eliminate duplicates Z: 28 29.434 1.946 0.747 0.839 0.926 0.852 CB 1.344 28 residues pruned to eliminate duplicates Z: 58 31.286 1.874 0.667 0.701 0.860 0.667 CB 1.285 58 residues pruned to eliminate duplicates Z: 32 26.898 1.828 0.639 0.773 0.935 0.774 CB 1.354 32 residues pruned to eliminate duplicates Z: 30 26.597 1.942 0.734 0.790 0.931 0.552 CB 1.221 30 residues pruned to eliminate duplicates Z: 28 30.112 1.928 0.752 0.883 0.963 0.667 CB 1.289 28 residues pruned to eliminate duplicates Z: 32 30.712 1.940 0.749 0.877 0.935 0.452 CB 1.262 32 residues pruned to eliminate duplicates Z: 25 27.585 1.916 0.855 0.787 1.000 0.542 CB 1.231 25 residues pruned to eliminate duplicates Z: 19 10.013 1.692 0.373 0.592 0.833 0.500 CB 1.117 19 residues pruned to eliminate duplicates Z: 16 8.742 1.754 0.189 0.799 0.800 0.733 CB 1.041 16 residues pruned to eliminate duplicates Z: 23 21.997 1.956 0.624 0.765 0.864 0.682 CB 1.351 23 residues pruned to eliminate duplicates Z: 18 11.294 1.837 0.266 0.773 0.882 0.706 CB 1.049 18 residues pruned to eliminate duplicates Z: 36 29.331 1.932 0.594 0.820 0.943 0.686 CB 1.294 36 residues pruned to eliminate duplicates Z: 31 25.404 1.859 0.847 0.828 0.933 0.567 CB 1.089 31 residues pruned to eliminate duplicates Z: 30 26.092 1.906 0.797 0.832 0.966 0.586 CB 1.100 30 residues pruned to eliminate duplicates Z: 11 12.270 1.812 0.768 0.791 0.900 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 52 32.785 1.860 0.739 0.779 0.882 0.608 CB 1.258 52 residues pruned to eliminate duplicates Z: 17 14.855 1.844 0.524 0.804 0.875 0.562 CB 1.158 16 residues pruned to eliminate duplicates Z: 41 30.672 1.861 0.805 0.905 0.875 0.550 CB 1.174 40 residues pruned to eliminate duplicates Z: 15 12.809 1.681 0.531 0.786 0.857 0.429 O 1.206 15 residues pruned to eliminate duplicates Z: 30 14.196 1.620 0.568 0.507 0.828 0.448 N 1.246 18 residues pruned to eliminate duplicates Z: 8 10.178 1.684 0.446 0.795 1.000 0.571 N 1.220 7 residues pruned to eliminate duplicates Z: 9 10.220 1.773 0.282 0.753 1.000 0.750 N 1.269 9 residues pruned to eliminate duplicates 7 1.556 1.169 -0.079 0.294 1.000 0.500 O 0.744 ? Z: 8 3.187 1.463 0.348 0.397 0.714 0.571 O 0.953 8 residues pruned to eliminate duplicates Z: 14 6.736 1.862 0.124 0.302 0.769 0.462 CB 1.447 21 residues pruned to eliminate duplicates Z: 16 16.257 1.828 0.543 0.698 0.933 0.733 O 1.330 16 residues pruned to eliminate duplicates Z: 15 8.656 1.820 0.228 0.361 0.786 0.429 CB 1.529 17 residues pruned to eliminate duplicates Z: 11 17.051 1.883 0.459 0.887 1.000 0.700 O 1.415 11 residues pruned to eliminate duplicates Z: 17 18.644 1.849 0.610 0.695 0.938 0.688 CB 1.398 17 residues pruned to eliminate duplicates Z: 18 12.665 1.809 0.383 0.546 0.882 0.471 CB 1.331 18 residues pruned to eliminate duplicates Z: 19 15.130 1.782 0.400 0.653 0.889 0.833 O 1.395 19 residues pruned to eliminate duplicates Z: 18 16.697 1.831 0.518 0.657 0.882 0.529 O 1.427 20 residues pruned to eliminate duplicates Z: 12 15.703 1.766 0.463 0.909 1.000 0.909 O 1.300 12 residues pruned to eliminate duplicates Z: 16 21.761 1.830 0.692 0.726 1.000 0.800 CB 1.480 16 residues pruned to eliminate duplicates Z: 18 16.336 1.822 0.464 0.676 0.941 0.882 O 1.342 18 residues pruned to eliminate duplicates Z: 14 14.992 1.673 0.816 0.801 0.846 0.385 CB 1.243 14 residues pruned to eliminate duplicates Z: 19 16.091 1.890 0.387 0.658 0.833 0.500 CB 1.499 19 residues pruned to eliminate duplicates Z: 12 14.415 1.819 0.814 0.849 0.727 0.364 O 1.343 12 residues pruned to eliminate duplicates Z: 22 17.614 1.823 0.428 0.702 0.905 0.476 O 1.358 22 residues pruned to eliminate duplicates Z: 7 6.256 1.611 0.536 0.533 0.833 0.333 O 1.199 7 residues pruned to eliminate duplicates Z: 9 6.089 1.635 0.245 0.484 0.875 0.500 O 1.229 9 residues pruned to eliminate duplicates Z: 12 5.940 1.428 0.394 0.577 0.909 0.455 N 0.919 8 residues pruned to eliminate duplicates Z: 10 4.602 1.458 0.634 0.806 0.889 0.778 CB 0.555 5 residues pruned to eliminate duplicates Z: 6 3.704 1.496 0.398 0.668 0.800 0.800 CB 0.847 6 residues pruned to eliminate duplicates Z: 6 5.141 1.413 0.748 0.833 1.000 0.800 CB 0.698 6 residues pruned to eliminate duplicates Z: 7 3.488 1.360 0.771 0.783 1.000 0.500 CB 0.461 6 residues pruned to eliminate duplicates Z: 9 5.953 1.506 0.751 0.858 1.000 0.875 CB 0.588 9 residues pruned to eliminate duplicates Z: 7 6.219 1.516 0.417 0.640 1.000 0.667 CB 1.037 Z: 17 10.569 1.529 0.808 0.809 0.875 0.438 CB 0.835 25 residues pruned to eliminate duplicates Z: 11 9.476 1.704 0.660 0.766 0.800 0.600 CB 1.046 11 residues pruned to eliminate duplicates Z: 10 8.985 1.543 0.513 0.508 1.000 0.778 N 1.272 10 residues pruned to eliminate duplicates Z: 11 10.176 1.687 0.531 0.617 0.800 0.600 CB 1.395 11 residues pruned to eliminate duplicates Z: 11 9.924 1.696 0.468 0.687 0.900 0.300 CB 1.180 11 residues pruned to eliminate duplicates Z: 21 12.171 1.687 0.402 0.604 0.800 0.600 CB 1.303 21 residues pruned to eliminate duplicates Z: 8 3.705 1.610 0.674 0.290 0.571 0.143 CB 1.151 8 residues pruned to eliminate duplicates Z: 16 6.833 1.578 0.617 0.378 0.667 0.467 CB 1.182 16 residues pruned to eliminate duplicates Z: 22 23.391 1.841 0.529 0.884 0.952 0.714 CB 1.376 22 residues pruned to eliminate duplicates Z: 25 17.119 1.579 0.780 0.711 0.958 0.583 CB 1.072 25 residues pruned to eliminate duplicates Z: 13 10.592 1.675 0.353 0.783 0.833 0.500 O 1.261 13 residues pruned to eliminate duplicates Z: 12 6.515 1.686 0.402 0.467 0.636 0.364 CB 1.351 12 residues pruned to eliminate duplicates Z: 16 10.423 1.646 0.460 0.527 0.800 0.467 CB 1.364 16 residues pruned to eliminate duplicates Z: 24 17.330 1.704 0.543 0.697 0.913 0.609 CB 1.257 24 residues pruned to eliminate duplicates Z: 14 11.273 1.843 0.319 0.773 0.692 0.538 CB 1.459 14 residues pruned to eliminate duplicates Z: 19 17.446 1.824 0.759 0.786 0.833 0.500 CB 1.197 19 residues pruned to eliminate duplicates Z: 12 15.967 1.897 0.443 0.762 1.000 0.818 CB 1.394 12 residues pruned to eliminate duplicates Z: 21 13.264 1.705 0.512 0.489 0.800 0.300 CB 1.454 21 residues pruned to eliminate duplicates Z: 15 16.562 1.878 0.585 0.800 0.857 0.571 CB 1.335 15 residues pruned to eliminate duplicates Z: 25 21.300 1.758 0.648 0.798 0.875 0.542 CB 1.321 25 residues pruned to eliminate duplicates Z: 21 20.845 1.770 0.587 0.870 0.950 0.600 CB 1.275 21 residues pruned to eliminate duplicates Z: 17 17.971 1.858 0.677 0.808 0.875 0.688 CB 1.261 17 residues pruned to eliminate duplicates Z: 16 17.329 1.888 0.518 0.746 0.867 0.800 CB 1.445 16 residues pruned to eliminate duplicates Z: 31 18.256 1.708 0.527 0.680 0.833 0.533 CB 1.300 41 residues pruned to eliminate duplicates Z: 20 14.261 1.723 0.527 0.724 0.895 0.842 CB 1.135 20 residues pruned to eliminate duplicates Z: 23 16.207 1.710 0.609 0.738 0.909 0.682 CB 1.115 23 residues pruned to eliminate duplicates Z: 27 17.830 1.700 0.663 0.714 0.923 0.808 CB 1.104 27 residues pruned to eliminate duplicates Z: 27 16.525 1.709 0.640 0.656 0.885 0.731 CB 1.131 27 residues pruned to eliminate duplicates Z: 10 5.889 1.515 0.596 0.702 0.778 0.556 CB 0.868 10 residues pruned to eliminate duplicates Z: 13 10.423 1.487 0.548 0.770 1.000 0.583 CB 1.030 13 residues pruned to eliminate duplicates Z: 15 9.458 1.545 0.510 0.646 0.786 0.714 CB 1.203 15 residues pruned to eliminate duplicates Z: 11 8.519 1.534 0.491 0.774 0.800 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 14 6.993 1.482 0.438 0.584 0.769 0.615 N 1.091 14 residues pruned to eliminate duplicates Z: 23 9.644 1.495 0.492 0.563 0.773 0.318 N 1.123 22 residues pruned to eliminate duplicates Z: 14 10.138 1.561 0.714 0.759 0.769 0.538 CB 1.085 14 residues pruned to eliminate duplicates Z: 6 2.970 1.394 0.276 0.642 0.800 0.200 O 0.817 Z: 9 8.198 1.426 0.632 0.785 1.000 0.750 O 0.969 7 residues pruned to eliminate duplicates Z: 11 5.496 1.350 0.397 0.828 0.900 0.700 CB 0.771 15 residues pruned to eliminate duplicates Z: 9 6.246 1.512 0.578 0.716 0.750 0.625 O 1.015 9 residues pruned to eliminate duplicates Z: 17 11.212 1.551 0.661 0.623 0.875 0.688 CB 1.106 17 residues pruned to eliminate duplicates Z: 16 6.795 1.395 0.634 0.515 0.733 0.333 CB 1.034 16 residues pruned to eliminate duplicates Z: 7 5.617 1.471 0.741 0.560 0.833 0.333 CB 1.014 7 residues pruned to eliminate duplicates Z: 16 7.708 1.514 0.543 0.517 0.733 0.333 N 1.142 16 residues pruned to eliminate duplicates Z: 9 5.644 1.570 0.351 0.484 0.875 0.500 O 1.093 9 residues pruned to eliminate duplicates Z: 10 4.249 1.685 0.089 0.503 0.778 0.556 CB 0.990 10 residues pruned to eliminate duplicates Z: 6 3.526 1.546 0.365 0.253 0.800 0.200 N 1.239 6 residues pruned to eliminate duplicates Z: 9 6.821 1.768 0.369 0.591 0.875 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 13 9.090 1.747 0.499 0.522 0.833 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 11 6.199 1.758 0.305 0.561 0.800 0.600 CB 1.006 11 residues pruned to eliminate duplicates Z: 19 8.789 1.604 0.236 0.559 0.944 0.722 CB 1.044 19 residues pruned to eliminate duplicates Z: 17 7.568 1.573 0.358 0.471 0.875 0.688 CB 1.042 17 residues pruned to eliminate duplicates Z: 9 6.230 1.724 0.255 0.504 0.750 0.500 N 1.352 9 residues pruned to eliminate duplicates Z: 19 8.917 1.560 0.304 0.591 0.944 0.444 CB 1.003 19 residues pruned to eliminate duplicates Z: 14 11.155 1.626 0.401 0.804 0.846 0.692 CB 1.231 14 residues pruned to eliminate duplicates Z: 13 12.540 1.690 0.644 0.779 0.917 0.500 CB 1.111 13 residues pruned to eliminate duplicates Z: 22 10.086 1.594 0.186 0.631 0.952 0.571 CB 1.082 22 residues pruned to eliminate duplicates Z: 18 6.057 1.638 0.251 0.383 0.765 0.529 CB 1.062 18 residues pruned to eliminate duplicates Z: 13 8.724 1.645 0.397 0.573 0.833 0.500 CB 1.226 12 residues pruned to eliminate duplicates Z: 14 13.903 1.713 0.398 0.874 1.000 0.769 CB 1.172 15 residues pruned to eliminate duplicates Z: 14 13.199 1.683 0.518 0.858 1.000 0.769 CB 1.055 14 residues pruned to eliminate duplicates Z: 11 10.507 1.740 0.431 0.856 0.900 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 7 8.362 1.661 0.625 0.818 1.000 0.667 O 0.959 Z: 9 12.944 1.710 0.737 0.768 1.000 0.750 O 1.215 9 residues pruned to eliminate duplicates Z: 20 12.525 1.741 0.622 0.587 0.842 0.526 CB 1.112 20 residues pruned to eliminate duplicates Z: 16 12.141 1.697 0.609 0.717 0.867 0.800 CB 1.089 16 residues pruned to eliminate duplicates Z: 11 10.810 1.809 0.761 0.500 0.800 0.200 CB 1.341 11 residues pruned to eliminate duplicates Z: 10 7.181 1.856 0.143 0.726 0.778 0.333 CB 1.183 17 residues pruned to eliminate duplicates Z: 23 17.299 1.717 0.508 0.728 0.909 0.636 CB 1.276 23 residues pruned to eliminate duplicates Z: 14 8.500 1.705 0.588 0.633 0.923 0.462 CB 0.833 14 residues pruned to eliminate duplicates Z: 27 10.903 1.744 0.393 0.450 0.846 0.385 CB 1.094 27 residues pruned to eliminate duplicates Z: 19 9.898 1.715 0.850 0.533 0.722 0.500 CB 0.986 19 residues pruned to eliminate duplicates Z: 18 9.246 1.639 0.661 0.594 0.706 0.294 CB 1.066 18 residues pruned to eliminate duplicates Z: 18 12.554 1.689 0.827 0.680 0.882 0.235 CB 0.948 18 residues pruned to eliminate duplicates Z: 8 7.077 1.697 0.871 0.447 0.857 0.143 CB 1.038 8 residues pruned to eliminate duplicates Z: 18 12.133 1.735 0.655 0.833 0.706 0.176 CB 1.089 18 residues pruned to eliminate duplicates Z: 13 14.285 1.546 1.122 0.727 0.917 0.333 N 1.118 13 residues pruned to eliminate duplicates Z: 16 14.883 1.737 1.036 0.832 0.867 0.067 CB 0.942 16 residues pruned to eliminate duplicates Z: 16 11.903 1.698 0.846 0.721 0.867 0.133 CB 0.926 16 residues pruned to eliminate duplicates Z: 25 14.752 1.677 0.536 0.646 0.792 0.375 CB 1.289 25 residues pruned to eliminate duplicates Z: 14 12.751 1.693 0.711 0.739 0.923 0.385 CB 1.067 14 residues pruned to eliminate duplicates Z: 21 17.033 1.723 0.776 0.655 0.900 0.550 CB 1.197 21 residues pruned to eliminate duplicates Z: 19 11.000 1.622 0.623 0.688 0.778 0.500 N 1.065 19 residues pruned to eliminate duplicates Z: 24 13.132 1.720 0.510 0.677 0.696 0.348 N 1.288 24 residues pruned to eliminate duplicates Z: 27 14.042 1.697 0.608 0.650 0.731 0.462 CB 1.200 27 residues pruned to eliminate duplicates Z: 18 12.632 1.792 0.312 0.754 0.882 0.647 CB 1.178 18 residues pruned to eliminate duplicates Z: 17 10.420 1.762 0.263 0.513 0.875 0.438 CB 1.321 17 residues pruned to eliminate duplicates Z: 13 9.859 1.685 0.669 0.528 0.833 0.500 CB 1.181 13 residues pruned to eliminate duplicates Z: 28 25.343 1.794 0.740 0.817 0.963 0.556 CB 1.232 32 residues pruned to eliminate duplicates Z: 24 21.285 1.758 0.698 0.897 0.913 0.522 CB 1.165 24 residues pruned to eliminate duplicates Z: 30 23.063 1.739 0.707 0.782 0.897 0.586 CB 1.255 30 residues pruned to eliminate duplicates Z: 22 16.893 1.708 0.596 0.723 0.810 0.619 CB 1.365 17 residues pruned to eliminate duplicates Z: 18 13.585 1.677 0.459 0.782 1.000 0.706 CB 1.050 18 residues pruned to eliminate duplicates Z: 16 19.094 1.767 0.670 0.907 1.000 0.933 CB 1.188 18 residues pruned to eliminate duplicates Z: 17 18.740 1.774 0.572 0.854 1.000 0.875 CB 1.241 16 residues pruned to eliminate duplicates Z: 16 15.377 1.722 0.668 0.867 0.933 0.733 CB 1.083 16 residues pruned to eliminate duplicates Z: 9 12.260 1.897 0.605 0.686 1.000 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 15 12.196 1.770 0.514 0.557 0.929 0.714 CB 1.239 15 residues pruned to eliminate duplicates Z: 9 6.987 1.738 0.541 0.519 0.875 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 8 7.683 1.860 0.193 0.609 0.857 0.571 CB 1.376 8 residues pruned to eliminate duplicates Z: 12 5.888 1.314 0.259 0.556 1.000 0.636 CB 1.016 Z: 7 6.399 1.312 0.626 0.890 1.000 1.000 CB 0.880 7 residues pruned to eliminate duplicates Z: 8 3.259 1.466 0.317 0.322 0.857 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 8 3.381 1.567 0.505 0.432 0.571 0.429 N 1.017 8 residues pruned to eliminate duplicates Z: 8 2.618 1.284 0.279 0.512 0.714 0.571 CB 0.834 Z: 8 3.313 1.429 0.849 0.792 1.000 0.857 CB 0.367 16 residues pruned to eliminate duplicates Z: 12 3.684 1.471 0.289 0.480 0.818 0.636 CB 0.731 Z: 9 5.146 1.531 0.872 0.860 1.000 0.875 CB 0.467 7 residues pruned to eliminate duplicates Z: 12 5.329 1.405 0.409 0.804 1.000 0.727 CB 0.622 10 residues pruned to eliminate duplicates Z: 7 6.361 1.561 0.784 0.845 1.000 0.833 CB 0.693 7 residues pruned to eliminate duplicates Z: 8 5.854 1.569 0.714 0.750 0.857 0.714 CB 0.767 Z: 8 4.800 1.514 0.555 0.668 0.857 0.571 CB 0.770 7 residues pruned to eliminate duplicates Z: 7 3.066 1.419 0.544 0.811 0.667 0.500 CB 0.654 Z: 16 11.664 1.497 0.827 0.843 0.933 0.867 CB 0.879 14 residues pruned to eliminate duplicates Z: 13 7.969 1.549 0.843 0.827 0.917 0.500 CB 0.663 13 residues pruned to eliminate duplicates Z: 16 5.807 1.506 0.590 0.355 0.800 0.400 CB 0.916 21 residues pruned to eliminate duplicates Z: 10 6.571 1.530 0.686 0.746 0.889 0.667 CB 0.767 10 residues pruned to eliminate duplicates Z: 10 4.335 1.622 0.716 0.509 0.556 0.333 CB 0.927 10 residues pruned to eliminate duplicates Z: 8 3.192 1.577 0.344 0.638 0.714 0.286 CB 0.700 8 residues pruned to eliminate duplicates Z: 12 7.373 1.525 0.634 0.597 0.909 0.545 CB 0.895 12 residues pruned to eliminate duplicates Z: 13 5.891 1.526 0.697 0.615 0.917 0.500 CB 0.642 13 residues pruned to eliminate duplicates Z: 13 7.373 1.646 0.570 0.715 1.000 0.583 CB 0.677 13 residues pruned to eliminate duplicates Z: 13 9.795 1.611 0.616 0.744 0.917 0.667 CB 0.953 13 residues pruned to eliminate duplicates Z: 11 4.956 1.608 0.243 0.518 0.700 0.300 CB 1.099 11 residues pruned to eliminate duplicates Z: 11 8.780 1.638 0.523 0.575 0.800 0.500 CB 1.294 11 residues pruned to eliminate duplicates Z: 13 10.251 1.551 0.531 0.703 1.000 0.750 CB 1.036 10 residues pruned to eliminate duplicates Z: 19 9.037 1.516 0.568 0.804 0.778 0.278 CB 0.883 19 residues pruned to eliminate duplicates Z: 19 6.512 1.419 0.374 0.563 0.833 0.500 CB 0.889 18 residues pruned to eliminate duplicates Z: 13 6.680 1.533 0.554 0.765 0.667 0.500 CB 0.960 13 residues pruned to eliminate duplicates Z: 17 13.069 1.576 0.839 0.865 1.000 0.875 CB 0.825 17 residues pruned to eliminate duplicates Z: 14 6.747 1.602 0.685 0.636 0.769 0.538 CB 0.793 14 residues pruned to eliminate duplicates Z: 13 7.139 1.982 0.372 0.186 0.750 0.500 CB 1.473 13 residues pruned to eliminate duplicates Z: 12 10.994 2.097 0.333 0.314 0.909 0.636 CB 1.604 12 residues pruned to eliminate duplicates Z: 12 12.282 1.985 0.463 0.388 0.909 0.636 CB 1.579 12 residues pruned to eliminate duplicates Z: 24 23.530 1.952 0.396 0.757 0.957 0.957 O 1.497 24 residues pruned to eliminate duplicates Z: 17 14.121 1.927 0.254 0.445 0.938 0.938 O 1.649 17 residues pruned to eliminate duplicates Z: 20 16.908 2.009 0.380 0.452 0.947 0.684 CB 1.551 20 residues pruned to eliminate duplicates Z: 26 21.467 2.040 0.353 0.598 0.920 0.680 O 1.539 26 residues pruned to eliminate duplicates Z: 26 25.639 2.020 0.467 0.593 0.960 0.880 CB 1.649 26 residues pruned to eliminate duplicates Z: 16 15.326 1.938 0.451 0.398 1.000 0.333 CB 1.567 16 residues pruned to eliminate duplicates Z: 26 21.848 2.007 0.302 0.654 1.000 0.840 O 1.449 26 residues pruned to eliminate duplicates Z: 21 17.313 2.009 0.403 0.432 0.900 0.700 CB 1.637 21 residues pruned to eliminate duplicates Z: 27 21.764 1.906 0.401 0.682 0.962 0.731 CB 1.407 27 residues pruned to eliminate duplicates Z: 17 16.558 2.053 0.282 0.612 0.938 0.812 CB 1.509 17 residues pruned to eliminate duplicates Z: 28 22.321 1.974 0.370 0.607 0.889 0.815 O 1.614 28 residues pruned to eliminate duplicates Z: 26 25.541 1.978 0.532 0.581 0.960 0.720 CB 1.624 26 residues pruned to eliminate duplicates Z: 28 24.948 2.015 0.437 0.626 0.926 0.778 CB 1.591 28 residues pruned to eliminate duplicates Z: 27 26.617 2.010 0.406 0.720 0.923 0.769 CB 1.639 27 residues pruned to eliminate duplicates Z: 30 23.435 1.974 0.452 0.605 0.862 0.586 CB 1.593 30 residues pruned to eliminate duplicates Z: 27 25.159 2.073 0.446 0.598 0.923 0.692 CB 1.624 27 residues pruned to eliminate duplicates Z: 29 25.899 2.033 0.497 0.609 0.929 0.643 CB 1.562 29 residues pruned to eliminate duplicates Z: 20 25.414 2.010 0.593 0.817 0.895 0.842 CB 1.545 20 residues pruned to eliminate duplicates Z: 29 29.521 2.030 0.481 0.654 1.000 0.893 CB 1.608 29 residues pruned to eliminate duplicates Z: 37 23.023 1.968 0.462 0.567 0.917 0.722 CB 1.364 37 residues pruned to eliminate duplicates Z: 15 13.815 2.005 0.453 0.568 0.857 0.429 CB 1.384 15 residues pruned to eliminate duplicates Z: 34 27.010 2.021 0.606 0.607 0.879 0.545 CB 1.489 34 residues pruned to eliminate duplicates Z: 13 9.557 1.838 0.497 0.301 0.917 0.417 CB 1.364 13 residues pruned to eliminate duplicates Z: 12 12.925 2.027 0.415 0.516 0.909 0.545 CB 1.471 12 residues pruned to eliminate duplicates Z: 13 10.091 2.092 0.438 0.485 0.667 0.500 CB 1.475 13 residues pruned to eliminate duplicates Z: 26 22.723 2.017 0.637 0.716 0.920 0.600 CB 1.230 26 residues pruned to eliminate duplicates Z: 28 22.080 2.045 0.444 0.711 0.889 0.593 CB 1.338 28 residues pruned to eliminate duplicates Z: 38 20.954 1.976 0.471 0.641 0.811 0.486 CB 1.280 38 residues pruned to eliminate duplicates Z: 39 23.874 1.952 0.409 0.550 0.868 0.684 CB 1.545 39 residues pruned to eliminate duplicates Z: 20 15.040 1.758 0.971 0.652 0.737 0.368 CB 1.173 20 residues pruned to eliminate duplicates Z: 11 15.051 1.906 0.721 0.754 1.000 0.400 CB 1.157 11 residues pruned to eliminate duplicates Z: 37 29.477 1.914 0.714 0.721 0.917 0.556 CB 1.338 37 residues pruned to eliminate duplicates Z: 14 16.028 1.872 0.955 0.854 0.923 0.692 CB 0.972 14 residues pruned to eliminate duplicates Z: 19 22.424 1.907 1.018 0.813 0.889 0.611 CB 1.176 19 residues pruned to eliminate duplicates Z: 22 26.247 1.916 0.810 0.837 1.000 0.571 CB 1.236 22 residues pruned to eliminate duplicates Z: 19 22.630 1.852 0.951 0.821 0.944 0.722 CB 1.183 19 residues pruned to eliminate duplicates Z: 53 36.751 1.982 0.608 0.699 0.942 0.538 CB 1.416 53 residues pruned to eliminate duplicates Z: 24 22.659 1.854 0.782 0.821 0.826 0.565 CB 1.310 24 residues pruned to eliminate duplicates Z: 26 22.432 1.853 0.669 0.774 0.880 0.760 CB 1.294 26 residues pruned to eliminate duplicates Z: 24 9.573 1.714 0.464 0.464 0.652 0.304 CB 1.264 24 residues pruned to eliminate duplicates Z: 27 16.545 1.684 0.656 0.627 0.846 0.423 O 1.220 27 residues pruned to eliminate duplicates Z: 13 16.244 1.880 0.731 0.698 0.917 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 54 33.790 1.943 0.577 0.635 0.925 0.717 CB 1.443 54 residues pruned to eliminate duplicates Z: 47 32.371 1.952 0.778 0.759 0.891 0.630 CB 1.226 47 residues pruned to eliminate duplicates Z: 26 23.375 1.877 0.800 0.859 1.000 0.360 CB 1.018 26 residues pruned to eliminate duplicates Z: 23 15.141 1.795 0.520 0.762 0.727 0.318 CB 1.288 23 residues pruned to eliminate duplicates Z: 10 10.127 1.709 0.593 0.646 0.889 0.444 CB 1.217 10 residues pruned to eliminate duplicates Z: 27 19.775 1.786 0.642 0.686 0.808 0.538 N 1.380 27 residues pruned to eliminate duplicates Z: 27 22.530 1.850 0.561 0.798 0.846 0.462 CB 1.393 27 residues pruned to eliminate duplicates Z: 19 21.388 1.797 0.632 0.856 0.889 0.667 CB 1.426 22 residues pruned to eliminate duplicates Z: 19 19.046 1.760 0.823 0.901 0.778 0.611 CB 1.284 19 residues pruned to eliminate duplicates Z: 25 25.870 1.831 0.810 0.881 0.917 0.792 CB 1.259 23 residues pruned to eliminate duplicates Z: 30 25.250 1.793 0.770 0.848 0.897 0.517 CB 1.223 30 residues pruned to eliminate duplicates Z: 27 21.602 1.799 0.527 0.797 0.885 0.500 CB 1.344 27 residues pruned to eliminate duplicates Z: 25 18.643 1.735 0.531 0.650 0.917 0.375 CB 1.359 25 residues pruned to eliminate duplicates Z: 16 15.628 1.747 0.672 0.716 0.867 0.400 CB 1.311 16 residues pruned to eliminate duplicates Z: 28 27.818 1.835 0.775 0.879 0.889 0.667 CB 1.340 29 residues pruned to eliminate duplicates Z: 17 19.526 1.740 0.890 0.825 0.875 0.625 CB 1.281 17 residues pruned to eliminate duplicates Z: 19 14.147 1.707 0.536 0.844 0.778 0.278 O 1.216 19 residues pruned to eliminate duplicates Z: 37 23.751 1.803 0.742 0.748 0.861 0.500 CB 1.173 37 residues pruned to eliminate duplicates Z: 10 11.212 1.702 0.490 0.849 0.889 0.444 CB 1.228 9 residues pruned to eliminate duplicates Z: 16 16.250 1.730 0.599 0.881 0.867 0.733 CB 1.267 16 residues pruned to eliminate duplicates Z: 6 5.640 1.231 1.297 0.589 1.000 0.600 N 0.819 Z: 13 9.805 1.714 0.153 0.753 0.917 0.750 O 1.248 15 residues pruned to eliminate duplicates Z: 14 10.233 1.624 0.343 0.828 0.923 0.846 CB 1.061 13 residues pruned to eliminate duplicates Z: 15 10.411 1.646 0.141 0.873 1.000 0.714 CB 1.079 12 residues pruned to eliminate duplicates Z: 11 11.013 1.699 0.290 0.837 1.000 1.000 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 8.914 1.713 0.290 0.694 0.900 0.500 CB 1.187 13 residues pruned to eliminate duplicates Z: 16 10.445 1.564 0.410 0.823 1.000 0.667 CB 0.925 16 residues pruned to eliminate duplicates Z: 16 6.938 1.525 0.402 0.503 0.800 0.467 CB 1.044 16 residues pruned to eliminate duplicates Z: 13 14.411 1.655 0.707 0.777 1.000 0.583 CB 1.153 13 residues pruned to eliminate duplicates Z: 18 8.956 1.604 0.267 0.684 0.824 0.588 CB 1.096 13 residues pruned to eliminate duplicates Z: 13 7.631 1.555 0.392 0.725 0.833 0.500 CB 0.997 13 residues pruned to eliminate duplicates Z: 10 7.911 1.685 0.556 0.827 0.778 0.778 N 0.974 10 residues pruned to eliminate duplicates Z: 14 9.024 1.618 0.462 0.765 0.846 0.615 CB 0.988 14 residues pruned to eliminate duplicates Z: 16 9.539 1.564 0.574 0.651 0.800 0.267 CB 1.086 16 residues pruned to eliminate duplicates Z: 10 8.087 1.609 0.843 0.536 0.778 0.222 CB 1.128 10 residues pruned to eliminate duplicates Z: 12 5.613 1.510 0.448 0.539 0.909 0.364 CB 0.820 12 residues pruned to eliminate duplicates Z: 11 4.710 1.520 0.505 0.615 0.700 0.500 CB 0.834 11 residues pruned to eliminate duplicates 343 residues left after pruning, divided into chains as follows: A: 7 B: 82 C: 21 D: 41 E: 6 F: 22 G: 41 H: 32 I: 70 J: 21 CC for partial structure against native data = 47.95 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.681, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.801, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.813, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.821, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.822, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.819, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.816, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1310 peaks > 0.5 sigma used to seed fragment search Space for about 750 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.708 1.729 0.523 0.480 0.833 0.333 N 1.274 B: 12 13.244 1.851 0.330 0.445 1.000 0.727 N 1.715 C: 9 5.966 1.722 0.364 0.347 0.750 0.500 N 1.413 D: 21 22.414 1.929 0.708 0.915 0.900 0.800 CB 1.195 E: 24 29.203 1.908 0.756 0.896 0.957 0.783 CB 1.361 F: 22 14.669 1.727 0.729 0.859 0.810 0.714 CB 0.974 G: 9 5.787 1.559 0.533 0.257 1.000 0.500 O 1.132 H: 15 9.746 1.679 0.556 0.460 0.857 0.643 CB 1.211 6 residues pruned to eliminate duplicates I: 26 31.513 1.960 0.827 0.921 1.000 0.960 CB 1.239 30 residues pruned to eliminate duplicates J: 22 22.420 1.870 0.705 0.840 0.952 0.619 CB 1.203 22 residues pruned to eliminate duplicates K: 14 8.335 1.552 0.470 0.870 1.000 0.846 CB 0.740 L: 27 22.325 1.858 0.575 0.860 0.885 0.731 CB 1.243 19 residues pruned to eliminate duplicates M: 7 5.141 1.870 0.246 0.481 0.833 0.833 O 1.102 8 residues pruned to eliminate duplicates N: 14 21.709 1.907 0.624 0.920 1.000 0.692 CB 1.369 14 residues pruned to eliminate duplicates O: 8 3.429 1.561 0.534 0.133 0.714 0.286 O 1.196 P: 19 18.900 1.877 0.415 0.911 1.000 0.889 CB 1.189 Q: 35 28.394 1.838 0.592 0.905 1.000 0.971 O 1.184 27 residues pruned to eliminate duplicates R: 18 17.097 1.774 0.577 0.865 0.941 0.706 CB 1.154 S: 24 19.629 1.744 0.537 0.898 0.957 0.826 O 1.141 22 residues pruned to eliminate duplicates T: 21 21.900 1.787 0.507 0.935 1.000 1.000 O 1.267 20 residues pruned to eliminate duplicates U: 12 5.267 1.540 0.388 0.748 0.727 0.455 CB 0.818 12 residues pruned to eliminate duplicates V: 7 2.523 1.711 -0.015 0.378 0.833 0.667 CB 0.835 W: 24 24.052 1.801 0.614 0.925 0.957 0.913 CB 1.266 X: 10 13.576 1.803 0.699 0.877 0.889 0.778 CB 1.206 5 residues pruned to eliminate duplicates Y: 18 18.010 1.990 0.189 0.869 1.000 0.882 O 1.348 18 residues pruned to eliminate duplicates Z: 18 27.045 1.968 0.710 0.888 1.000 0.941 CB 1.404 18 residues pruned to eliminate duplicates Z: 7 5.575 1.688 0.111 0.556 1.000 0.667 CB 1.148 Z: 28 26.066 1.920 0.572 0.906 0.889 0.815 CB 1.330 28 residues pruned to eliminate duplicates Z: 6 2.332 1.483 -0.072 0.502 0.600 0.600 N 1.261 Z: 6 3.987 1.686 0.521 0.297 0.800 0.600 N 1.091 4 residues pruned to eliminate duplicates Z: 15 4.655 1.594 0.334 0.382 0.786 0.429 CB 0.844 Z: 7 4.985 1.791 0.656 0.360 0.833 0.333 CB 0.957 Z: 9 7.639 1.799 0.382 0.804 0.750 0.500 O 1.111 9 residues pruned to eliminate duplicates Z: 9 3.355 1.581 0.375 0.435 0.625 0.625 CB 0.933 Z: 11 11.586 1.577 0.650 0.847 0.900 0.600 CB 1.161 Z: 20 15.891 1.708 0.617 0.876 0.895 0.632 CB 1.072 20 residues pruned to eliminate duplicates Z: 14 15.592 1.726 0.568 0.725 1.000 0.846 CB 1.305 14 residues pruned to eliminate duplicates Z: 15 21.145 1.923 0.687 0.865 0.929 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 10 10.703 1.640 0.570 0.870 1.000 0.778 CB 1.011 10 residues pruned to eliminate duplicates Z: 16 12.290 1.593 0.315 0.918 1.000 0.933 CB 1.069 Z: 19 15.600 1.746 0.483 0.840 0.889 0.778 CB 1.193 19 residues pruned to eliminate duplicates Z: 27 25.779 1.836 0.844 0.932 0.923 0.731 CB 1.129 29 residues pruned to eliminate duplicates Z: 14 14.623 1.762 0.855 0.875 0.846 0.462 CB 1.066 14 residues pruned to eliminate duplicates Z: 8 5.664 1.581 0.147 0.538 1.000 0.714 O 1.138 7 residues pruned to eliminate duplicates Z: 27 25.794 1.758 0.680 0.916 1.000 0.962 CB 1.209 18 residues pruned to eliminate duplicates Z: 16 12.267 1.756 0.842 0.837 0.800 0.467 CB 0.915 16 residues pruned to eliminate duplicates Z: 30 24.521 1.895 0.798 0.933 0.931 0.414 CB 1.002 30 residues pruned to eliminate duplicates Z: 8 5.585 1.678 0.173 0.705 1.000 0.571 CB 0.890 Z: 30 23.362 1.942 0.443 0.696 0.897 0.759 CB 1.444 19 residues pruned to eliminate duplicates Z: 12 5.094 1.459 0.584 0.445 0.727 0.455 CB 0.967 Z: 22 27.989 1.989 0.634 0.911 0.952 0.857 CB 1.398 22 residues pruned to eliminate duplicates Z: 18 16.958 2.033 0.141 0.920 1.000 0.941 O 1.249 18 residues pruned to eliminate duplicates Z: 8 4.446 1.985 0.419 0.311 0.571 0.286 O 1.288 8 residues pruned to eliminate duplicates Z: 12 14.321 1.853 0.809 0.885 1.000 0.636 CB 0.930 12 residues pruned to eliminate duplicates Z: 15 19.551 1.834 0.762 0.895 1.000 0.571 CB 1.159 15 residues pruned to eliminate duplicates Z: 14 10.134 1.596 0.372 0.831 0.923 0.615 CB 1.045 Z: 9 6.572 1.763 0.246 0.794 0.750 0.375 CB 1.090 Z: 15 14.036 1.786 0.823 0.793 0.857 0.571 CB 1.040 15 residues pruned to eliminate duplicates Z: 7 7.018 1.776 0.361 0.483 1.000 0.500 CB 1.206 Z: 17 11.264 1.820 0.392 0.635 0.812 0.500 CB 1.205 17 residues pruned to eliminate duplicates Z: 7 8.372 1.650 0.569 0.718 0.833 0.333 CB 1.300 6 0.864 1.689 0.106 0.100 0.400 0.200 CB 0.861 ? Z: 8 2.528 1.493 0.703 0.372 0.857 0.714 CB 0.502 Z: 13 18.090 1.775 1.003 0.853 0.917 0.250 CB 1.185 13 residues pruned to eliminate duplicates Z: 8 2.992 1.422 0.157 0.509 0.714 0.714 N 0.954 Z: 18 14.246 1.644 0.881 0.904 0.882 0.412 CB 0.902 18 residues pruned to eliminate duplicates Z: 6 4.308 1.571 0.021 0.645 1.000 0.600 N 1.049 Z: 7 5.869 1.830 0.942 0.389 0.833 0.500 CB 0.910 Z: 12 6.913 1.405 0.587 0.642 0.818 0.818 CB 1.001 Z: 19 17.919 1.878 0.683 0.838 0.944 0.778 CB 1.057 19 residues pruned to eliminate duplicates Z: 26 20.928 1.763 0.593 0.896 0.920 0.680 CB 1.160 26 residues pruned to eliminate duplicates Z: 9 4.242 1.658 0.409 0.732 0.500 0.250 O 1.043 9 residues pruned to eliminate duplicates Z: 9 4.822 1.467 -0.103 0.650 1.000 0.750 N 1.126 Z: 16 10.283 1.865 0.278 0.322 0.933 0.667 CB 1.452 16 residues pruned to eliminate duplicates Z: 23 16.269 1.783 0.529 0.526 0.864 0.500 O 1.436 25 residues pruned to eliminate duplicates Z: 9 8.048 1.757 0.310 0.860 0.875 0.750 CB 1.039 Z: 8 11.797 1.504 0.820 0.772 1.000 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 20 13.753 1.692 0.736 0.843 0.895 0.737 CB 0.894 19 residues pruned to eliminate duplicates Z: 19 16.139 1.721 0.779 0.807 0.833 0.722 CB 1.141 19 residues pruned to eliminate duplicates Z: 9 3.683 1.521 0.281 0.510 0.750 0.750 N 0.882 Z: 8 5.216 1.423 0.610 0.551 0.857 0.571 N 0.956 Z: 12 11.146 1.719 0.591 0.856 0.818 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 16 6.708 1.391 0.287 0.455 0.933 0.600 N 1.085 11 residues pruned to eliminate duplicates Z: 10 5.628 1.602 0.721 0.509 0.778 0.444 CB 0.867 7 residues pruned to eliminate duplicates Z: 7 3.926 1.715 0.577 0.757 0.833 0.667 CB 0.566 Z: 28 24.107 1.771 0.666 0.874 0.963 0.667 CB 1.189 28 residues pruned to eliminate duplicates Z: 13 14.253 1.692 0.746 0.856 1.000 0.750 CB 1.027 Z: 7 7.317 1.786 0.333 0.527 1.000 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 21 21.090 1.787 0.635 0.880 0.950 0.550 CB 1.231 21 residues pruned to eliminate duplicates Z: 10 11.585 1.771 0.297 0.880 1.000 1.000 CB 1.218 10 residues pruned to eliminate duplicates Z: 6 4.245 1.594 0.259 0.820 0.800 0.800 CB 0.896 6 residues pruned to eliminate duplicates Z: 22 14.252 1.908 0.421 0.571 0.810 0.476 CB 1.322 32 residues pruned to eliminate duplicates 8 1.249 1.170 0.688 0.407 0.714 0.286 N 0.369 ? Z: 6 2.168 1.426 -0.275 0.647 0.800 0.400 N 1.022 Z: 17 13.726 1.722 0.583 0.846 0.875 0.625 CB 1.069 17 residues pruned to eliminate duplicates Z: 28 20.932 1.822 0.741 0.882 0.815 0.593 CB 1.127 28 residues pruned to eliminate duplicates Z: 14 20.608 2.008 0.514 0.880 0.923 0.769 CB 1.475 14 residues pruned to eliminate duplicates Z: 7 4.403 1.723 0.263 0.825 1.000 0.667 CB 0.623 8 residues pruned to eliminate duplicates Z: 13 4.677 1.585 0.385 0.341 0.750 0.417 CB 0.975 14 residues pruned to eliminate duplicates Z: 27 23.257 1.803 0.578 0.916 0.923 0.692 CB 1.226 27 residues pruned to eliminate duplicates Z: 15 12.318 1.696 0.663 0.837 0.929 0.643 CB 0.940 15 residues pruned to eliminate duplicates Z: 12 10.390 1.617 0.542 0.536 0.909 0.545 O 1.333 12 residues pruned to eliminate duplicates Z: 13 16.071 1.830 0.648 0.825 1.000 0.750 CB 1.162 13 residues pruned to eliminate duplicates Z: 8 4.783 1.480 0.369 0.408 0.857 0.571 N 1.147 Z: 8 5.078 1.950 0.345 0.400 0.857 0.571 CB 0.949 6 residues pruned to eliminate duplicates Z: 7 4.291 1.336 0.151 0.550 1.000 0.667 N 1.086 Z: 14 5.588 1.742 0.495 0.525 0.692 0.692 CB 0.839 7 residues pruned to eliminate duplicates Z: 8 4.353 1.494 0.372 0.313 0.857 0.571 CB 1.152 6 1.922 1.309 0.245 0.391 0.800 0.400 CB 0.740 ? Z: 10 7.685 1.644 0.160 0.662 1.000 0.778 CB 1.157 Z: 7 5.254 1.553 0.396 0.528 0.833 0.667 CB 1.155 Z: 19 15.824 1.738 0.506 0.851 0.889 0.667 O 1.186 19 residues pruned to eliminate duplicates Z: 9 4.010 1.494 0.072 0.609 0.750 0.375 CB 1.063 Z: 9 6.300 1.534 0.134 0.843 1.000 0.625 CB 0.953 8 residues pruned to eliminate duplicates Z: 12 6.419 1.527 0.557 0.541 0.818 0.364 CB 0.955 12 residues pruned to eliminate duplicates Z: 11 15.487 1.768 0.658 0.805 0.900 0.900 CB 1.422 10 residues pruned to eliminate duplicates Z: 9 10.107 1.727 0.268 0.833 1.000 0.875 CB 1.224 8 residues pruned to eliminate duplicates Z: 34 30.697 1.833 0.757 0.899 0.939 0.758 CB 1.262 33 residues pruned to eliminate duplicates Z: 6 4.342 1.663 0.626 0.495 0.600 0.400 N 1.203 Z: 12 4.632 1.774 0.395 0.567 0.909 0.455 CB 0.582 8 residues pruned to eliminate duplicates Z: 19 13.017 1.784 0.451 0.822 0.833 0.833 CB 1.076 19 residues pruned to eliminate duplicates Z: 9 4.053 1.357 0.142 0.383 0.875 0.500 O 1.197 9 residues pruned to eliminate duplicates Z: 11 5.497 1.713 0.045 0.313 1.000 0.700 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 2.232 1.305 0.415 0.314 0.600 0.400 N 1.108 Z: 11 8.725 1.649 0.308 0.839 0.900 0.800 O 1.061 11 residues pruned to eliminate duplicates Z: 7 2.391 1.569 0.367 0.411 0.667 0.500 CB 0.749 Z: 10 6.958 1.569 0.206 0.832 0.889 0.667 O 1.035 10 residues pruned to eliminate duplicates Z: 13 4.457 1.411 0.294 0.548 0.917 0.333 CB 0.733 Z: 10 6.844 1.583 0.500 0.753 0.778 0.333 CB 0.986 10 residues pruned to eliminate duplicates Z: 13 13.490 1.694 0.306 0.913 1.000 0.833 O 1.246 14 residues pruned to eliminate duplicates Z: 18 5.553 1.545 0.757 0.478 0.882 0.353 CB 0.575 8 residues pruned to eliminate duplicates Z: 32 25.610 1.930 0.534 0.896 0.968 0.742 CB 1.150 32 residues pruned to eliminate duplicates Z: 8 3.963 1.533 0.225 0.425 0.714 0.429 O 1.207 Z: 9 3.252 1.555 0.217 0.331 0.625 0.375 CB 1.170 Z: 8 3.949 1.602 0.468 0.649 0.714 0.714 CB 0.774 Using tripeptides from previous cycle as seeds Z: 7 4.581 1.674 0.246 0.313 0.833 0.500 N 1.323 Z: 11 15.300 1.899 0.568 0.861 1.000 0.800 CB 1.194 12 residues pruned to eliminate duplicates Z: 18 16.775 1.779 0.396 0.914 1.000 0.941 O 1.158 29 residues pruned to eliminate duplicates Z: 14 15.592 1.736 0.559 0.912 1.000 0.846 CB 1.132 14 residues pruned to eliminate duplicates Z: 12 16.805 1.866 0.678 0.783 0.909 0.727 CB 1.387 12 residues pruned to eliminate duplicates Z: 8 9.970 1.754 0.586 0.842 0.857 0.714 O 1.178 8 residues pruned to eliminate duplicates Z: 20 18.266 1.913 0.486 0.703 0.947 0.789 CB 1.294 31 residues pruned to eliminate duplicates Z: 13 20.227 1.828 0.786 0.888 1.000 0.833 O 1.289 13 residues pruned to eliminate duplicates Z: 19 12.364 1.780 0.606 0.521 0.833 0.611 CB 1.198 19 residues pruned to eliminate duplicates Z: 20 11.369 1.852 0.608 0.488 0.842 0.474 CB 1.053 20 residues pruned to eliminate duplicates Z: 10 11.977 1.689 0.723 0.751 0.889 0.111 CB 1.234 10 residues pruned to eliminate duplicates Z: 10 6.462 1.678 0.739 0.528 0.556 0.000 O 1.293 10 residues pruned to eliminate duplicates Z: 9 9.204 1.778 0.336 0.729 0.875 0.375 CB 1.274 9 residues pruned to eliminate duplicates Z: 15 11.358 1.740 0.732 0.630 0.714 0.500 CB 1.248 15 residues pruned to eliminate duplicates Z: 28 17.211 1.833 0.637 0.611 0.815 0.556 CB 1.219 32 residues pruned to eliminate duplicates Z: 11 8.512 1.727 0.831 0.827 0.700 0.500 CB 0.916 11 residues pruned to eliminate duplicates Z: 11 9.116 1.772 0.732 0.889 0.700 0.100 CB 0.966 11 residues pruned to eliminate duplicates Z: 15 7.023 1.628 0.720 0.300 0.786 0.286 CB 1.066 15 residues pruned to eliminate duplicates Z: 13 11.675 1.744 0.640 0.811 0.833 0.500 CB 1.079 13 residues pruned to eliminate duplicates Z: 29 19.818 1.782 0.556 0.579 0.893 0.500 N 1.402 29 residues pruned to eliminate duplicates Z: 28 17.495 1.937 0.443 0.593 0.815 0.556 CB 1.352 28 residues pruned to eliminate duplicates Z: 25 17.087 1.785 0.809 0.469 0.875 0.375 CB 1.273 25 residues pruned to eliminate duplicates Z: 16 11.055 1.899 0.579 0.425 0.667 0.333 N 1.544 16 residues pruned to eliminate duplicates Z: 23 12.189 1.763 0.640 0.592 0.727 0.409 CB 1.132 23 residues pruned to eliminate duplicates Z: 23 14.335 1.784 0.457 0.604 0.909 0.364 CB 1.172 23 residues pruned to eliminate duplicates Z: 7 6.278 1.686 0.425 0.550 0.833 0.667 N 1.218 7 residues pruned to eliminate duplicates Z: 35 15.259 1.774 0.547 0.511 0.824 0.500 CB 1.146 35 residues pruned to eliminate duplicates Z: 32 16.202 1.794 0.511 0.599 0.806 0.452 CB 1.211 32 residues pruned to eliminate duplicates Z: 16 14.632 1.877 0.674 0.699 0.800 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 22 18.233 1.836 0.515 0.738 0.857 0.667 O 1.348 22 residues pruned to eliminate duplicates Z: 20 25.244 2.055 0.519 0.815 1.000 0.737 CB 1.411 20 residues pruned to eliminate duplicates Z: 33 27.216 1.928 0.668 0.794 0.938 0.594 CB 1.233 33 residues pruned to eliminate duplicates Z: 32 24.936 1.932 0.647 0.761 0.935 0.516 CB 1.193 32 residues pruned to eliminate duplicates Z: 33 26.517 1.897 0.834 0.736 0.844 0.469 CB 1.292 33 residues pruned to eliminate duplicates Z: 20 18.913 1.873 0.697 0.701 0.947 0.632 CB 1.199 20 residues pruned to eliminate duplicates Z: 26 24.107 1.950 0.692 0.800 0.920 0.800 CB 1.221 26 residues pruned to eliminate duplicates Z: 30 29.772 1.979 0.765 0.759 0.897 0.690 CB 1.403 30 residues pruned to eliminate duplicates Z: 16 17.481 1.944 0.587 0.761 0.867 0.600 CB 1.339 16 residues pruned to eliminate duplicates Z: 16 18.763 1.948 0.754 0.840 0.933 0.867 CB 1.134 16 residues pruned to eliminate duplicates Z: 31 24.311 1.888 0.519 0.743 0.933 0.733 CB 1.334 31 residues pruned to eliminate duplicates Z: 37 25.167 1.929 0.724 0.762 0.806 0.583 CB 1.241 37 residues pruned to eliminate duplicates Z: 26 18.688 1.906 0.497 0.704 0.840 0.520 CB 1.296 26 residues pruned to eliminate duplicates Z: 24 14.899 1.837 0.558 0.639 0.783 0.261 CB 1.218 24 residues pruned to eliminate duplicates Z: 39 31.829 1.894 0.673 0.732 0.947 0.553 CB 1.396 39 residues pruned to eliminate duplicates Z: 18 22.742 1.979 0.755 0.867 0.941 0.647 CB 1.235 18 residues pruned to eliminate duplicates Z: 27 28.819 1.955 0.647 0.902 1.000 0.808 CB 1.252 27 residues pruned to eliminate duplicates Z: 50 28.982 1.923 0.640 0.689 0.918 0.612 CB 1.203 50 residues pruned to eliminate duplicates Z: 13 14.335 1.825 0.676 0.837 0.917 0.750 CB 1.104 13 residues pruned to eliminate duplicates Z: 10 8.580 1.715 0.684 0.634 0.778 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 30 20.368 1.822 0.851 0.803 0.897 0.379 CB 0.960 33 residues pruned to eliminate duplicates Z: 13 17.525 1.866 0.684 0.903 1.000 0.917 CB 1.147 13 residues pruned to eliminate duplicates Z: 37 23.920 1.855 0.788 0.743 0.806 0.444 CB 1.201 37 residues pruned to eliminate duplicates Z: 18 17.132 1.811 0.706 0.836 1.000 0.647 CB 1.007 19 residues pruned to eliminate duplicates Z: 19 11.937 1.702 0.591 0.841 0.889 0.778 CB 0.871 15 residues pruned to eliminate duplicates Z: 22 16.946 1.711 0.802 0.884 0.952 0.619 CB 0.909 22 residues pruned to eliminate duplicates Z: 20 11.355 1.639 0.872 0.842 0.789 0.421 CB 0.801 20 residues pruned to eliminate duplicates Z: 13 10.780 1.777 0.799 0.757 0.833 0.250 CB 0.929 13 residues pruned to eliminate duplicates Z: 8 3.951 1.691 0.686 0.621 0.571 0.286 CB 0.817 8 residues pruned to eliminate duplicates Z: 20 12.007 1.685 0.692 0.712 0.737 0.421 CB 1.082 20 residues pruned to eliminate duplicates Z: 20 9.940 1.605 0.426 0.602 0.789 0.368 CB 1.145 20 residues pruned to eliminate duplicates Z: 6 2.658 1.358 0.163 0.363 0.800 0.400 N 1.090 3 residues pruned to eliminate duplicates Z: 6 6.144 1.516 1.018 0.565 0.800 0.000 N 1.054 2 residues pruned to eliminate duplicates Z: 8 7.782 1.613 0.326 0.748 1.000 0.429 N 1.102 Z: 7 7.107 1.656 0.506 0.654 1.000 0.667 N 1.008 6 residues pruned to eliminate duplicates Z: 10 9.953 1.514 0.560 0.697 0.889 0.667 O 1.320 10 residues pruned to eliminate duplicates Z: 9 2.501 1.444 0.226 0.177 0.625 0.500 N 1.181 Z: 6 2.597 1.468 0.392 0.211 0.800 0.000 CB 0.998 9 residues pruned to eliminate duplicates 6 1.926 1.356 0.300 0.221 0.800 0.600 CB 0.847 ? Z: 18 17.811 1.800 0.576 0.773 0.941 0.824 CB 1.272 18 residues pruned to eliminate duplicates Z: 16 18.653 1.707 0.701 0.914 1.000 0.867 CB 1.173 16 residues pruned to eliminate duplicates Z: 17 17.188 1.846 0.504 0.714 1.000 0.812 O 1.275 17 residues pruned to eliminate duplicates Z: 15 10.106 1.763 0.381 0.512 0.857 0.786 O 1.279 15 residues pruned to eliminate duplicates Z: 19 16.570 1.825 0.443 0.711 1.000 0.611 O 1.224 20 residues pruned to eliminate duplicates Z: 16 16.137 1.778 0.370 0.842 1.000 0.733 O 1.274 17 residues pruned to eliminate duplicates Z: 13 14.858 1.678 0.589 0.819 1.000 0.750 O 1.219 13 residues pruned to eliminate duplicates Z: 22 17.366 1.763 0.474 0.627 0.952 0.619 O 1.358 21 residues pruned to eliminate duplicates Z: 14 16.835 1.782 0.459 0.895 1.000 0.769 O 1.288 14 residues pruned to eliminate duplicates Z: 16 18.495 1.792 0.624 0.731 0.933 0.467 O 1.428 16 residues pruned to eliminate duplicates Z: 20 16.878 1.839 0.431 0.637 0.895 0.737 N 1.447 20 residues pruned to eliminate duplicates Z: 14 14.986 1.801 0.423 0.861 0.846 0.615 O 1.408 14 residues pruned to eliminate duplicates Z: 18 19.308 1.687 0.543 0.894 1.000 0.941 O 1.291 17 residues pruned to eliminate duplicates Z: 7 8.282 1.531 0.531 0.779 1.000 0.167 CB 1.128 7 residues pruned to eliminate duplicates Z: 10 5.613 1.609 0.446 0.619 0.667 0.222 N 1.078 10 residues pruned to eliminate duplicates Z: 7 4.791 1.531 0.453 0.796 0.833 0.833 CB 0.814 Z: 8 7.104 1.510 0.499 0.850 0.857 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 7 4.251 1.519 0.356 0.721 1.000 0.500 CB 0.690 7 residues pruned to eliminate duplicates Z: 11 5.411 1.479 0.474 0.504 0.700 0.300 N 1.117 8 residues pruned to eliminate duplicates Z: 10 5.870 1.515 0.834 0.793 0.889 0.667 CB 0.612 17 residues pruned to eliminate duplicates Z: 9 8.571 1.529 0.889 0.849 1.000 0.625 CB 0.778 9 residues pruned to eliminate duplicates Z: 9 4.968 1.370 0.419 0.634 0.875 0.750 CB 0.910 10 residues pruned to eliminate duplicates Z: 10 7.254 1.509 0.883 0.847 0.778 0.444 CB 0.813 10 residues pruned to eliminate duplicates Z: 9 4.973 1.509 0.717 0.715 0.875 0.500 CB 0.639 9 residues pruned to eliminate duplicates Z: 12 10.199 1.555 0.477 0.820 0.909 0.727 O 1.116 13 residues pruned to eliminate duplicates Z: 11 7.408 1.433 0.839 0.794 0.900 0.800 CB 0.763 11 residues pruned to eliminate duplicates Z: 9 10.060 1.651 0.821 0.806 0.875 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 9 6.449 1.607 0.467 0.682 0.750 0.500 O 1.091 9 residues pruned to eliminate duplicates Z: 25 9.636 1.619 0.330 0.647 0.750 0.417 CB 1.063 25 residues pruned to eliminate duplicates Z: 19 13.762 1.573 0.811 0.674 0.889 0.556 CB 1.091 25 residues pruned to eliminate duplicates Z: 11 9.577 1.695 0.537 0.604 0.900 0.500 N 1.170 11 residues pruned to eliminate duplicates Z: 21 12.752 1.648 0.485 0.507 0.900 0.600 CB 1.286 21 residues pruned to eliminate duplicates Z: 21 17.524 1.715 0.529 0.809 0.850 0.700 O 1.343 21 residues pruned to eliminate duplicates Z: 16 8.996 1.569 0.556 0.608 0.867 0.533 CB 0.990 16 residues pruned to eliminate duplicates Z: 17 14.889 1.707 0.777 0.812 0.938 0.938 CB 0.998 17 residues pruned to eliminate duplicates Z: 21 17.249 1.794 0.530 0.690 0.850 0.500 CB 1.389 21 residues pruned to eliminate duplicates Z: 23 19.610 1.809 0.474 0.779 0.909 0.682 CB 1.349 23 residues pruned to eliminate duplicates Z: 24 17.041 1.731 0.458 0.765 0.870 0.565 CB 1.279 24 residues pruned to eliminate duplicates Z: 22 17.972 1.799 0.516 0.772 0.810 0.571 CB 1.397 22 residues pruned to eliminate duplicates Z: 25 18.379 1.723 0.481 0.785 0.958 0.708 CB 1.195 25 residues pruned to eliminate duplicates Z: 26 19.270 1.837 0.451 0.791 0.840 0.520 CB 1.333 26 residues pruned to eliminate duplicates Z: 23 22.658 1.805 0.596 0.723 0.955 0.682 CB 1.436 23 residues pruned to eliminate duplicates Z: 21 12.134 1.735 0.518 0.549 0.800 0.550 CB 1.228 21 residues pruned to eliminate duplicates Z: 25 11.760 1.785 0.664 0.605 0.667 0.250 CB 1.098 25 residues pruned to eliminate duplicates Z: 26 18.303 1.748 0.595 0.681 0.880 0.480 CB 1.263 26 residues pruned to eliminate duplicates Z: 18 19.078 1.889 0.465 0.822 0.941 0.765 CB 1.343 18 residues pruned to eliminate duplicates Z: 23 23.858 1.819 0.683 0.909 0.909 0.545 CB 1.297 23 residues pruned to eliminate duplicates Z: 30 18.790 1.693 0.657 0.649 0.828 0.414 N 1.308 30 residues pruned to eliminate duplicates Z: 16 12.090 1.767 0.804 0.760 0.867 0.267 CB 0.897 16 residues pruned to eliminate duplicates Z: 22 18.310 1.840 0.524 0.856 0.810 0.667 CB 1.298 22 residues pruned to eliminate duplicates Z: 35 19.205 1.724 0.636 0.708 0.912 0.618 CB 1.061 35 residues pruned to eliminate duplicates Z: 17 21.009 1.887 0.652 0.809 0.938 0.750 CB 1.373 17 residues pruned to eliminate duplicates Z: 23 18.885 1.776 0.614 0.806 0.955 0.727 CB 1.127 21 residues pruned to eliminate duplicates Z: 18 23.193 1.866 0.652 0.915 0.941 0.824 CB 1.371 18 residues pruned to eliminate duplicates Z: 8 5.797 1.578 0.493 0.538 0.857 0.429 CB 1.045 Z: 9 3.228 1.300 0.685 0.774 0.750 0.375 CB 0.545 9 residues pruned to eliminate duplicates Z: 10 4.292 1.530 0.191 0.459 0.889 0.444 N 0.921 10 residues pruned to eliminate duplicates Z: 11 7.702 1.590 0.453 0.442 0.900 0.600 O 1.244 8 residues pruned to eliminate duplicates Z: 6 2.181 1.343 -0.105 0.419 1.000 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 11 5.775 1.618 0.148 0.393 0.900 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 12 5.812 1.715 0.295 0.479 0.727 0.455 CB 1.108 9 residues pruned to eliminate duplicates Z: 9 8.911 1.760 0.510 0.846 1.000 0.625 CB 0.881 14 residues pruned to eliminate duplicates Z: 10 7.023 1.694 0.411 0.786 1.000 0.667 CB 0.761 10 residues pruned to eliminate duplicates Z: 12 5.881 1.723 0.212 0.405 0.818 0.455 CB 1.148 12 residues pruned to eliminate duplicates Z: 6 9.551 1.840 0.729 0.721 1.000 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 19 7.711 1.635 0.331 0.486 0.722 0.222 CB 1.174 19 residues pruned to eliminate duplicates Z: 12 7.575 1.578 0.413 0.644 0.818 0.364 CB 1.094 12 residues pruned to eliminate duplicates Z: 12 10.818 1.638 0.396 0.782 1.000 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 8 9.391 1.649 0.528 0.858 0.857 0.857 N 1.211 8 residues pruned to eliminate duplicates Z: 17 8.283 1.527 0.444 0.591 0.812 0.500 CB 1.060 17 residues pruned to eliminate duplicates Z: 14 14.393 1.615 0.558 0.870 1.000 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 16 10.240 1.595 0.637 0.832 0.933 0.467 CB 0.815 16 residues pruned to eliminate duplicates Z: 18 8.880 1.611 0.383 0.425 0.941 0.471 CB 1.110 18 residues pruned to eliminate duplicates Z: 7 5.343 1.547 0.495 0.655 1.000 0.333 CB 0.817 7 residues pruned to eliminate duplicates Z: 8 3.877 1.453 0.221 0.679 1.000 0.571 CB 0.701 8 residues pruned to eliminate duplicates Z: 8 8.864 1.690 0.350 0.624 1.000 0.429 N 1.307 8 residues pruned to eliminate duplicates Z: 24 17.498 1.802 0.546 0.754 0.870 0.739 CB 1.201 24 residues pruned to eliminate duplicates Z: 12 9.832 1.738 0.526 0.693 0.818 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 13 11.287 1.640 0.559 0.652 0.917 0.583 CB 1.206 13 residues pruned to eliminate duplicates Z: 9 12.112 1.800 0.624 0.804 0.875 0.625 CB 1.285 9 residues pruned to eliminate duplicates Z: 9 11.526 1.801 0.715 0.713 0.875 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 9.777 1.820 0.686 0.665 0.750 0.375 N 1.288 9 residues pruned to eliminate duplicates Z: 13 14.706 1.794 0.627 0.820 1.000 0.583 CB 1.101 13 residues pruned to eliminate duplicates Z: 18 15.570 1.737 0.504 0.832 0.941 0.588 CB 1.153 18 residues pruned to eliminate duplicates Z: 14 13.589 1.727 0.585 0.819 0.923 0.538 CB 1.131 14 residues pruned to eliminate duplicates Z: 8 6.858 1.829 0.541 0.608 0.857 0.429 CB 0.968 8 residues pruned to eliminate duplicates Z: 19 16.525 1.729 0.689 0.763 0.889 0.444 CB 1.188 19 residues pruned to eliminate duplicates Z: 16 17.225 1.709 0.936 0.785 0.933 0.400 CB 1.121 16 residues pruned to eliminate duplicates Z: 18 16.133 1.825 0.799 0.775 0.882 0.706 CB 1.059 18 residues pruned to eliminate duplicates Z: 25 20.780 1.797 0.564 0.711 0.958 0.583 CB 1.301 25 residues pruned to eliminate duplicates Z: 24 11.445 1.724 0.581 0.665 0.739 0.391 CB 1.017 24 residues pruned to eliminate duplicates Z: 16 15.672 1.696 0.869 0.796 0.867 0.600 CB 1.136 16 residues pruned to eliminate duplicates Z: 21 18.135 1.728 0.627 0.751 0.950 0.450 CB 1.214 21 residues pruned to eliminate duplicates Z: 14 10.261 1.701 0.604 0.667 0.923 0.615 CB 0.968 14 residues pruned to eliminate duplicates Z: 21 20.082 1.748 0.688 0.664 0.950 0.550 N 1.377 21 residues pruned to eliminate duplicates Z: 13 9.403 1.790 0.509 0.581 0.833 0.250 CB 1.115 13 residues pruned to eliminate duplicates Z: 14 12.026 1.766 0.674 0.670 0.846 0.385 CB 1.140 14 residues pruned to eliminate duplicates Z: 23 13.396 1.670 0.612 0.625 0.818 0.500 CB 1.152 23 residues pruned to eliminate duplicates Z: 11 11.000 1.871 0.577 0.590 0.900 0.300 CB 1.202 11 residues pruned to eliminate duplicates Z: 11 13.322 1.864 0.602 0.707 0.900 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 19 9.743 1.687 0.357 0.609 0.722 0.444 N 1.253 19 residues pruned to eliminate duplicates Z: 20 16.383 1.779 0.481 0.675 0.895 0.684 CB 1.357 20 residues pruned to eliminate duplicates Z: 17 15.415 1.796 0.477 0.672 0.875 0.562 CB 1.416 17 residues pruned to eliminate duplicates Z: 16 18.622 1.766 0.800 0.857 0.867 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 20 12.938 1.647 0.583 0.701 0.789 0.526 CB 1.201 20 residues pruned to eliminate duplicates Z: 14 13.698 1.784 0.513 0.877 1.000 0.846 CB 1.022 14 residues pruned to eliminate duplicates Z: 27 18.842 1.801 0.545 0.769 0.885 0.577 CB 1.182 27 residues pruned to eliminate duplicates Z: 20 17.194 1.728 0.655 0.809 0.947 0.684 CB 1.112 20 residues pruned to eliminate duplicates Z: 21 13.240 1.688 0.572 0.736 0.900 0.500 CB 1.003 21 residues pruned to eliminate duplicates Z: 10 7.278 1.757 0.326 0.540 0.889 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 23 13.902 1.702 0.458 0.731 0.773 0.364 CB 1.256 23 residues pruned to eliminate duplicates Z: 10 10.730 1.780 0.745 0.673 0.889 0.667 CB 1.104 10 residues pruned to eliminate duplicates Z: 14 9.327 1.623 0.511 0.722 0.769 0.462 CB 1.122 14 residues pruned to eliminate duplicates Z: 9 12.388 1.816 0.788 0.755 1.000 0.875 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 2.635 1.584 0.229 0.697 0.400 0.200 CB 1.265 Z: 7 3.774 1.487 0.548 0.744 0.833 0.667 CB 0.646 5 residues pruned to eliminate duplicates Z: 6 4.735 1.361 0.692 0.756 0.800 0.400 CB 0.915 6 residues pruned to eliminate duplicates Z: 8 5.123 1.385 0.429 0.813 1.000 0.429 CB 0.745 8 residues pruned to eliminate duplicates Z: 8 2.355 1.429 0.467 0.726 0.714 0.714 CB 0.485 8 residues pruned to eliminate duplicates 6 1.450 1.532 0.855 0.608 0.600 0.200 CB 0.343 ? Z: 8 3.292 1.507 0.405 0.445 0.571 0.143 CB 1.089 7 residues pruned to eliminate duplicates Z: 14 11.165 1.618 0.528 0.777 0.923 0.923 CB 1.063 12 residues pruned to eliminate duplicates Z: 8 4.010 1.438 0.715 0.409 0.714 0.571 CB 0.947 16 residues pruned to eliminate duplicates Z: 14 13.580 1.572 0.736 0.744 0.923 0.769 CB 1.202 16 residues pruned to eliminate duplicates Z: 14 8.401 1.450 0.453 0.806 0.923 0.692 CB 0.917 14 residues pruned to eliminate duplicates Z: 9 4.269 1.372 0.679 0.694 0.750 0.500 CB 0.732 9 residues pruned to eliminate duplicates Z: 9 4.683 1.448 0.622 0.708 0.625 0.500 CB 0.933 9 residues pruned to eliminate duplicates Z: 15 6.981 1.431 0.593 0.548 0.786 0.571 CB 0.994 15 residues pruned to eliminate duplicates Z: 15 9.569 1.572 0.353 0.754 0.929 0.786 CB 1.033 15 residues pruned to eliminate duplicates Z: 9 11.240 1.683 0.541 0.898 1.000 1.000 CB 1.096 9 residues pruned to eliminate duplicates Z: 15 9.492 1.508 0.553 0.659 0.929 0.786 CB 1.006 14 residues pruned to eliminate duplicates Z: 16 7.048 1.541 0.341 0.720 0.867 0.533 CB 0.833 13 residues pruned to eliminate duplicates Z: 14 10.591 1.526 0.465 0.878 0.923 0.846 CB 1.033 14 residues pruned to eliminate duplicates Z: 10 6.859 1.612 0.532 0.821 0.778 0.778 CB 0.901 10 residues pruned to eliminate duplicates Z: 19 12.042 1.548 0.595 0.715 0.833 0.611 CB 1.136 19 residues pruned to eliminate duplicates Z: 12 6.427 1.586 0.374 0.772 0.727 0.545 CB 0.962 11 residues pruned to eliminate duplicates Z: 17 10.548 1.544 0.569 0.796 0.938 0.688 CB 0.896 15 residues pruned to eliminate duplicates Z: 6 3.466 1.380 0.494 0.683 0.800 0.600 O 0.794 6 residues pruned to eliminate duplicates Z: 11 5.117 1.684 0.483 0.521 0.600 0.400 CB 1.057 11 residues pruned to eliminate duplicates Z: 14 9.342 1.566 0.719 0.700 0.769 0.462 CB 1.042 14 residues pruned to eliminate duplicates Z: 12 8.620 1.873 0.273 0.312 0.818 0.545 O 1.641 12 residues pruned to eliminate duplicates Z: 12 11.518 1.949 0.142 0.527 0.909 0.545 CB 1.671 12 residues pruned to eliminate duplicates Z: 14 8.135 1.938 0.350 0.337 0.692 0.538 CB 1.489 14 residues pruned to eliminate duplicates Z: 12 9.686 1.955 0.298 0.366 0.818 0.455 CB 1.624 12 residues pruned to eliminate duplicates Z: 8 9.187 1.889 0.184 0.474 1.000 0.714 CB 1.594 8 residues pruned to eliminate duplicates Z: 10 14.764 2.076 0.411 0.531 0.889 0.667 CB 1.834 10 residues pruned to eliminate duplicates Z: 17 10.483 1.898 0.297 0.335 0.812 0.438 CB 1.570 17 residues pruned to eliminate duplicates Z: 32 16.047 1.738 0.615 0.556 0.774 0.452 CB 1.256 42 residues pruned to eliminate duplicates Z: 17 10.394 1.825 0.247 0.273 0.938 0.562 O 1.576 17 residues pruned to eliminate duplicates Z: 19 21.253 2.016 0.446 0.502 1.000 0.778 O 1.716 19 residues pruned to eliminate duplicates Z: 17 12.539 1.951 0.259 0.495 0.875 0.625 CB 1.467 17 residues pruned to eliminate duplicates Z: 30 17.980 1.843 0.424 0.518 0.931 0.724 CB 1.341 30 residues pruned to eliminate duplicates Z: 32 15.966 1.844 0.419 0.419 0.871 0.516 CB 1.370 32 residues pruned to eliminate duplicates Z: 24 17.225 1.959 0.233 0.571 0.913 0.696 O 1.522 24 residues pruned to eliminate duplicates Z: 15 17.656 2.010 0.318 0.630 1.000 0.714 CB 1.578 15 residues pruned to eliminate duplicates Z: 23 14.299 1.833 0.386 0.540 0.818 0.545 O 1.411 23 residues pruned to eliminate duplicates Z: 29 26.266 2.020 0.477 0.595 0.929 0.714 CB 1.637 29 residues pruned to eliminate duplicates Z: 27 28.327 1.999 0.639 0.620 1.000 0.577 CB 1.514 27 residues pruned to eliminate duplicates Z: 27 26.366 1.951 0.467 0.672 1.000 0.692 O 1.540 27 residues pruned to eliminate duplicates Z: 13 17.783 1.955 0.803 0.800 0.917 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 22 18.589 1.891 0.497 0.574 0.905 0.429 CB 1.476 22 residues pruned to eliminate duplicates Z: 26 25.103 1.986 0.538 0.658 0.960 0.800 CB 1.479 26 residues pruned to eliminate duplicates Z: 17 24.953 2.048 0.658 0.883 0.938 0.688 CB 1.416 17 residues pruned to eliminate duplicates Z: 62 21.035 1.860 0.490 0.441 0.803 0.541 CB 1.286 62 residues pruned to eliminate duplicates Z: 25 22.964 2.041 0.401 0.706 0.875 0.625 CB 1.553 25 residues pruned to eliminate duplicates Z: 16 19.440 2.006 0.577 0.836 0.800 0.533 CB 1.485 16 residues pruned to eliminate duplicates Z: 39 28.657 1.988 0.531 0.596 0.947 0.632 CB 1.471 39 residues pruned to eliminate duplicates Z: 27 29.405 2.052 0.653 0.680 0.923 0.731 CB 1.560 27 residues pruned to eliminate duplicates Z: 31 23.125 1.985 0.539 0.567 0.933 0.533 CB 1.388 31 residues pruned to eliminate duplicates Z: 29 27.643 1.997 0.480 0.717 1.000 0.679 CB 1.453 29 residues pruned to eliminate duplicates Z: 31 29.601 1.967 0.687 0.712 0.900 0.767 CB 1.493 31 residues pruned to eliminate duplicates Z: 16 11.468 1.972 0.442 0.588 0.667 0.533 O 1.436 16 residues pruned to eliminate duplicates Z: 49 30.667 1.989 0.478 0.621 0.917 0.688 CB 1.465 49 residues pruned to eliminate duplicates Z: 18 11.357 1.923 0.508 0.479 0.647 0.235 CB 1.499 18 residues pruned to eliminate duplicates Z: 10 14.768 1.876 0.573 0.856 1.000 0.667 O 1.231 10 residues pruned to eliminate duplicates Z: 16 14.163 1.806 0.649 0.587 0.800 0.533 CB 1.412 16 residues pruned to eliminate duplicates Z: 20 15.038 1.837 0.623 0.522 0.789 0.632 CB 1.434 20 residues pruned to eliminate duplicates Z: 13 15.013 1.830 0.664 0.617 0.917 0.750 N 1.390 13 residues pruned to eliminate duplicates Z: 48 32.524 1.967 0.507 0.673 0.894 0.809 CB 1.527 48 residues pruned to eliminate duplicates Z: 36 32.959 2.038 0.590 0.804 0.943 0.743 CB 1.398 36 residues pruned to eliminate duplicates Z: 17 27.112 2.010 0.728 0.901 1.000 0.875 CB 1.393 17 residues pruned to eliminate duplicates Z: 16 16.138 1.847 0.753 0.619 0.867 0.467 CB 1.327 16 residues pruned to eliminate duplicates Z: 22 9.003 1.715 0.698 0.613 0.810 0.381 CB 0.749 22 residues pruned to eliminate duplicates Z: 17 17.050 1.803 0.567 0.811 1.000 0.750 CB 1.151 17 residues pruned to eliminate duplicates Z: 9 9.256 1.935 0.474 0.767 0.875 0.750 CB 1.035 9 residues pruned to eliminate duplicates Z: 26 24.331 1.930 0.669 0.739 0.960 0.560 CB 1.270 33 residues pruned to eliminate duplicates Z: 23 23.330 1.882 0.800 0.852 0.864 0.591 CB 1.257 23 residues pruned to eliminate duplicates Z: 20 21.558 1.890 0.754 0.804 1.000 0.684 CB 1.143 20 residues pruned to eliminate duplicates Z: 20 18.008 1.788 0.742 0.803 0.895 0.526 CB 1.137 20 residues pruned to eliminate duplicates Z: 54 37.471 2.005 0.685 0.720 0.906 0.585 CB 1.379 54 residues pruned to eliminate duplicates Z: 22 23.341 1.939 0.795 0.884 0.905 0.714 CB 1.169 22 residues pruned to eliminate duplicates Z: 26 16.268 1.799 0.867 0.795 0.760 0.280 CB 0.984 26 residues pruned to eliminate duplicates Z: 10 7.478 1.629 0.485 0.675 0.667 0.444 N 1.315 10 residues pruned to eliminate duplicates Z: 21 18.766 1.806 0.620 0.874 0.850 0.550 CB 1.229 21 residues pruned to eliminate duplicates Z: 36 24.605 1.802 0.582 0.734 0.914 0.743 CB 1.293 36 residues pruned to eliminate duplicates Z: 20 15.522 1.728 0.797 0.587 0.789 0.684 CB 1.336 20 residues pruned to eliminate duplicates Z: 35 31.910 1.848 0.782 0.917 0.912 0.588 CB 1.287 37 residues pruned to eliminate duplicates Z: 28 25.848 1.803 0.747 0.836 0.963 0.593 CB 1.227 27 residues pruned to eliminate duplicates Z: 24 20.944 1.832 0.709 0.791 0.870 0.609 CB 1.243 24 residues pruned to eliminate duplicates Z: 18 20.093 1.761 0.786 0.805 0.882 0.706 CB 1.346 17 residues pruned to eliminate duplicates Z: 21 17.823 1.758 0.727 0.880 0.850 0.600 CB 1.119 21 residues pruned to eliminate duplicates Z: 15 16.822 1.798 0.733 0.857 0.786 0.643 CB 1.354 15 residues pruned to eliminate duplicates Z: 23 14.715 1.698 0.409 0.647 0.864 0.409 CB 1.323 23 residues pruned to eliminate duplicates Z: 37 28.738 1.838 0.655 0.777 0.944 0.583 CB 1.306 37 residues pruned to eliminate duplicates Z: 23 17.347 1.613 0.628 0.723 0.909 0.636 CB 1.267 20 residues pruned to eliminate duplicates Z: 25 17.022 1.711 0.622 0.857 0.875 0.333 CB 1.054 25 residues pruned to eliminate duplicates Z: 31 20.540 1.785 0.633 0.788 0.833 0.633 CB 1.198 31 residues pruned to eliminate duplicates Z: 6 3.459 1.434 0.547 0.553 1.000 0.200 CB 0.662 6 residues pruned to eliminate duplicates Z: 6 2.176 1.490 0.538 0.581 0.600 0.400 CB 0.655 Z: 18 11.772 1.559 0.408 0.759 0.941 0.765 CB 1.097 25 residues pruned to eliminate duplicates Z: 12 11.533 1.691 0.346 0.826 0.909 0.636 CB 1.267 12 residues pruned to eliminate duplicates Z: 10 11.578 1.699 0.620 0.631 1.000 0.444 CB 1.240 10 residues pruned to eliminate duplicates Z: 14 10.699 1.668 0.460 0.674 0.923 0.769 CB 1.124 14 residues pruned to eliminate duplicates Z: 9 11.287 1.811 0.426 0.835 0.875 0.750 CB 1.322 9 residues pruned to eliminate duplicates Z: 11 8.410 1.666 0.512 0.684 0.900 0.700 CB 0.991 11 residues pruned to eliminate duplicates Z: 15 11.717 1.555 0.536 0.667 0.929 0.571 O 1.210 19 residues pruned to eliminate duplicates Z: 12 8.722 1.592 0.578 0.807 0.909 0.545 CB 0.881 12 residues pruned to eliminate duplicates Z: 9 6.459 1.583 0.499 0.641 0.875 0.500 O 0.964 9 residues pruned to eliminate duplicates Z: 10 9.099 1.739 0.458 0.528 0.889 0.444 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 6.667 1.607 0.463 0.630 0.700 0.700 CB 1.134 8 residues pruned to eliminate duplicates Z: 15 10.067 1.669 0.417 0.843 1.000 0.500 CB 0.847 15 residues pruned to eliminate duplicates Z: 15 9.721 1.583 0.387 0.850 0.786 0.571 CB 1.116 14 residues pruned to eliminate duplicates Z: 14 12.199 1.681 0.578 0.804 0.923 0.538 CB 1.059 14 residues pruned to eliminate duplicates 344 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 74 D: 23 E: 41 F: 23 G: 6 H: 26 I: 112 J: 16 CC for partial structure against native data = 47.19 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.576, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.795, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.810, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.820, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.821, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.821, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.821, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.819, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.818, Connect. = 0.729 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.69 - 5.26 - 4.56 - 4.12 - 3.82 - 3.58 - 3.40 - 3.24 - 3.12 - 3.01 0.780 0.702 0.766 0.797 0.776 0.742 0.715 0.700 0.686 0.648 0.956 0.812 0.892 0.909 0.878 0.858 0.848 0.832 0.816 0.790 N 1479 1469 1485 1495 1455 1516 1444 1560 1380 1458 Estimated mean FOM = 0.731 Pseudo-free CC = 75.29 % Best trace (cycle 2 with CC 48.94%) was saved as ./1vp7-3.0-parrot-mrncs/1vp7-3.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.0 - Setup, data input and phasing 12.8 - FFTs and peak-searches 6.5 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 208.0 - Tripeptide search 2070.5 - Chain tracing 0.0 - NCS analysis 15.9 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:37:53 Total time: 2315.35 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 38.8