null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 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: ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.ins Phases from ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.phi Native data from ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.hkl Listing output to ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.lst Phases output to ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.phs Poly-Ala trace output to ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 19067 Reflections read from file ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.phi 19067 Reflections read from file ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.hkl 19067 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000275h^2 -0.000046k^2 -0.000053l^2 +0.000000kl +0.000000hl +0.000000hk 210 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 23 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.674 = 0.300, Contrast = 0.373, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.698, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.715, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.725, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.738, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1304 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 349 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 32.633 1.954 1.196 0.871 1.000 0.833 CB 1.600 B: 14 16.958 1.656 0.754 0.937 1.000 0.846 CB 1.126 C: 21 32.203 1.815 0.971 0.912 1.000 0.700 CB 1.425 D: 12 26.951 1.872 1.269 0.856 1.000 0.818 CB 1.411 12 residues pruned to eliminate duplicates E: 13 23.884 1.877 1.101 0.857 0.917 0.750 CB 1.406 F: 7 8.596 1.856 0.532 0.810 1.000 0.833 CB 0.942 G: 21 30.990 1.838 0.806 0.941 1.000 0.900 CB 1.448 21 residues pruned to eliminate duplicates H: 21 36.481 1.835 1.090 0.915 1.000 0.900 CB 1.503 21 residues pruned to eliminate duplicates I: 21 35.848 1.831 1.046 0.933 1.000 0.650 CB 1.492 21 residues pruned to eliminate duplicates J: 22 21.304 1.781 0.706 0.900 0.905 0.857 CB 1.208 K: 14 17.934 1.788 0.667 0.853 1.000 0.846 CB 1.233 L: 24 26.894 1.694 1.093 0.843 0.913 0.826 CB 1.290 22 residues pruned to eliminate duplicates M: 23 27.774 1.782 1.071 0.916 0.955 0.864 CB 1.187 24 residues pruned to eliminate duplicates N: 21 25.665 1.794 1.194 0.911 0.900 0.600 CB 1.148 O: 15 21.063 1.758 1.040 0.733 0.929 0.714 CB 1.371 P: 21 29.781 1.719 0.963 0.897 1.000 0.850 CB 1.413 Q: 20 26.526 1.823 1.011 0.918 0.947 0.895 CB 1.236 20 residues pruned to eliminate duplicates R: 11 10.661 1.660 0.720 0.828 0.900 0.600 CB 0.988 S: 11 16.564 1.837 0.480 0.838 1.000 0.700 CB 1.440 T: 15 19.744 1.704 0.670 0.902 1.000 0.929 CA 1.323 15 residues pruned to eliminate duplicates U: 14 23.098 1.821 0.879 0.850 0.923 0.692 CA 1.502 13 residues pruned to eliminate duplicates V: 18 27.350 1.780 0.997 0.902 0.941 0.765 CB 1.415 18 residues pruned to eliminate duplicates W: 13 17.203 1.844 0.742 0.883 0.833 0.750 CB 1.342 13 residues pruned to eliminate duplicates X: 21 34.381 1.817 1.084 0.915 0.950 0.750 CB 1.510 22 residues pruned to eliminate duplicates Y: 15 25.097 1.819 0.831 0.881 1.000 0.857 CA 1.458 15 residues pruned to eliminate duplicates Z: 13 23.049 1.802 0.979 0.847 0.917 0.833 CB 1.512 13 residues pruned to eliminate duplicates Z: 12 21.817 1.744 0.857 0.920 1.000 0.909 CB 1.430 9 residues pruned to eliminate duplicates Z: 12 16.604 1.802 0.780 0.769 1.000 0.636 CB 1.230 Z: 15 18.602 1.717 0.488 0.916 0.929 0.786 CB 1.480 15 residues pruned to eliminate duplicates Z: 13 24.449 1.872 0.766 0.896 1.000 0.833 CB 1.530 13 residues pruned to eliminate duplicates Z: 16 18.910 1.800 0.685 0.872 1.000 0.800 CB 1.174 6 residues pruned to eliminate duplicates Z: 20 28.808 1.844 0.933 0.930 1.000 0.895 CB 1.297 20 residues pruned to eliminate duplicates Z: 23 23.581 1.706 1.046 0.921 0.955 0.591 CB 1.062 23 residues pruned to eliminate duplicates Z: 15 16.619 1.740 0.621 0.909 0.929 0.929 CB 1.204 14 residues pruned to eliminate duplicates Z: 21 29.518 1.755 0.992 0.921 1.000 0.800 CB 1.329 21 residues pruned to eliminate duplicates Z: 14 17.074 1.701 1.061 0.810 0.923 0.769 CB 1.117 Z: 12 17.742 1.839 0.921 0.821 0.909 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 11 22.193 1.787 1.010 0.859 1.000 0.800 CB 1.438 Z: 14 24.998 1.801 0.925 0.835 1.000 0.846 CB 1.498 14 residues pruned to eliminate duplicates Z: 12 30.922 1.979 1.021 0.873 1.000 0.909 CB 1.698 12 residues pruned to eliminate duplicates Z: 12 14.581 1.849 0.657 0.759 0.818 0.727 CB 1.394 12 residues pruned to eliminate duplicates Z: 14 19.777 1.783 0.806 0.821 1.000 0.846 CB 1.290 14 residues pruned to eliminate duplicates Z: 21 31.836 1.804 1.069 0.931 1.000 0.850 CB 1.333 21 residues pruned to eliminate duplicates Z: 12 17.433 1.755 0.863 0.892 1.000 0.455 CB 1.154 Z: 22 23.389 1.809 0.772 0.906 0.952 0.857 CB 1.190 22 residues pruned to eliminate duplicates Z: 12 18.183 1.582 1.054 0.865 0.909 0.818 CB 1.361 12 residues pruned to eliminate duplicates Z: 13 15.736 1.809 0.679 0.881 0.917 0.833 CB 1.181 Z: 11 17.729 1.828 0.790 0.892 1.000 0.900 CB 1.231 11 residues pruned to eliminate duplicates Z: 29 14.422 1.732 0.396 0.673 0.893 0.571 CB 1.076 21 residues pruned to eliminate duplicates Z: 23 27.478 1.773 1.060 0.906 1.000 0.773 CB 1.141 23 residues pruned to eliminate duplicates Z: 13 17.607 1.855 0.785 0.801 0.750 0.583 CB 1.574 11 residues pruned to eliminate duplicates Z: 25 24.056 1.636 1.064 0.880 0.958 0.667 CB 1.100 25 residues pruned to eliminate duplicates Z: 12 17.388 1.719 0.840 0.878 1.000 0.818 CB 1.203 11 residues pruned to eliminate duplicates Z: 15 21.772 1.761 0.929 0.782 1.000 0.786 CA 1.336 15 residues pruned to eliminate duplicates Z: 14 21.211 1.743 0.701 0.893 1.000 0.846 CB 1.425 14 residues pruned to eliminate duplicates Z: 12 18.797 1.837 1.057 0.914 1.000 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 15 13.868 1.748 0.415 0.805 0.929 0.643 CB 1.236 15 residues pruned to eliminate duplicates Z: 15 18.953 1.736 0.843 0.897 1.000 0.857 CB 1.133 15 residues pruned to eliminate duplicates Z: 17 14.048 1.811 0.622 0.690 0.875 0.625 CB 1.148 13 residues pruned to eliminate duplicates Z: 20 30.070 1.821 0.978 0.912 1.000 0.737 CB 1.356 20 residues pruned to eliminate duplicates Z: 14 17.242 1.701 0.686 0.919 1.000 0.846 CB 1.176 14 residues pruned to eliminate duplicates Z: 12 3.978 1.446 0.608 0.236 0.818 0.455 CB 0.857 12 residues pruned to eliminate duplicates Z: 17 16.352 1.665 0.475 0.914 1.000 0.875 CB 1.178 13 residues pruned to eliminate duplicates Z: 11 20.799 1.875 0.714 0.834 1.000 0.700 CB 1.535 11 residues pruned to eliminate duplicates Z: 21 32.160 1.813 0.855 0.940 1.000 1.000 CB 1.484 21 residues pruned to eliminate duplicates Z: 48 39.218 1.795 0.821 0.802 0.957 0.851 CB 1.403 36 residues pruned to eliminate duplicates Z: 12 22.034 1.767 1.025 0.839 1.000 0.727 CB 1.387 11 residues pruned to eliminate duplicates Z: 15 22.430 1.819 0.946 0.864 0.857 0.571 CA 1.449 15 residues pruned to eliminate duplicates Z: 13 15.455 1.550 0.803 0.835 1.000 0.750 CB 1.195 Z: 18 35.209 1.778 1.128 0.933 1.000 0.941 CB 1.576 18 residues pruned to eliminate duplicates Z: 6 3.909 1.683 0.516 0.296 0.600 0.400 CB 1.434 Z: 13 21.707 1.828 1.058 0.858 0.917 0.833 CB 1.338 14 residues pruned to eliminate duplicates Z: 8 12.344 1.655 0.751 0.859 0.857 0.429 CA 1.382 Z: 19 28.285 1.811 0.767 0.933 1.000 0.778 CB 1.455 19 residues pruned to eliminate duplicates Z: 11 16.105 1.794 0.908 0.895 1.000 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 17 33.838 1.796 1.216 0.898 0.938 0.812 CB 1.622 17 residues pruned to eliminate duplicates Z: 14 19.900 1.777 0.813 0.833 1.000 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 15 10.515 1.525 0.830 0.786 0.857 0.571 CB 0.914 14 residues pruned to eliminate duplicates Z: 16 11.354 1.772 0.271 0.501 1.000 0.733 CB 1.301 Z: 12 10.707 1.851 0.284 0.826 1.000 0.909 CB 1.024 12 residues pruned to eliminate duplicates Z: 11 15.503 1.755 0.766 0.861 1.000 0.900 CB 1.162 11 residues pruned to eliminate duplicates Z: 19 23.189 1.743 1.015 0.922 1.000 0.722 CB 1.095 19 residues pruned to eliminate duplicates Z: 19 32.386 1.765 1.116 0.900 1.000 0.722 CB 1.460 19 residues pruned to eliminate duplicates Z: 19 28.188 1.767 0.921 0.907 1.000 0.889 CB 1.392 19 residues pruned to eliminate duplicates Z: 20 34.069 1.801 1.209 0.939 1.000 0.737 CB 1.366 20 residues pruned to eliminate duplicates Z: 13 18.734 1.734 0.904 0.787 0.917 0.750 CB 1.389 13 residues pruned to eliminate duplicates Z: 12 12.829 1.539 0.794 0.822 0.909 0.818 CB 1.166 12 residues pruned to eliminate duplicates Z: 6 9.489 1.805 0.878 0.840 0.800 0.800 CB 1.168 6 residues pruned to eliminate duplicates Z: 12 15.215 1.791 0.787 0.784 0.909 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 23 20.054 1.711 0.588 0.924 1.000 0.909 CB 1.105 23 residues pruned to eliminate duplicates Z: 11 14.220 1.628 0.831 0.838 1.000 0.700 CB 1.128 11 residues pruned to eliminate duplicates Z: 16 15.810 1.688 0.476 0.768 1.000 0.933 CA 1.292 16 residues pruned to eliminate duplicates Z: 14 25.636 1.748 0.981 0.895 1.000 0.923 CB 1.472 15 residues pruned to eliminate duplicates Z: 9 10.109 1.727 0.703 0.640 0.875 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 17 12.293 1.728 0.438 0.597 0.938 0.750 CB 1.203 16 residues pruned to eliminate duplicates Z: 8 5.341 1.681 0.336 0.622 0.857 0.714 CB 0.935 6 residues pruned to eliminate duplicates Z: 20 28.835 1.804 0.790 0.900 1.000 0.895 CB 1.463 20 residues pruned to eliminate duplicates Z: 14 21.526 1.810 0.863 0.905 0.923 0.846 CB 1.365 14 residues pruned to eliminate duplicates Z: 12 14.919 1.590 0.725 0.868 1.000 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 12 26.390 1.993 0.658 0.935 1.000 1.000 CB 1.678 12 residues pruned to eliminate duplicates Z: 12 23.432 1.724 1.124 0.883 1.000 1.000 CA 1.394 12 residues pruned to eliminate duplicates Z: 21 31.639 1.810 0.939 0.943 1.000 1.000 CB 1.397 21 residues pruned to eliminate duplicates Z: 14 22.516 1.829 0.644 0.930 1.000 0.846 CB 1.452 14 residues pruned to eliminate duplicates Z: 17 11.574 1.771 0.524 0.638 0.875 0.562 CB 1.077 17 residues pruned to eliminate duplicates Z: 13 18.385 1.644 0.979 0.792 1.000 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 22 26.873 1.754 1.023 0.935 1.000 0.762 CB 1.151 22 residues pruned to eliminate duplicates Z: 18 19.765 1.768 0.782 0.854 1.000 0.647 CB 1.124 18 residues pruned to eliminate duplicates Z: 14 20.141 1.780 1.024 0.851 0.846 0.692 CB 1.357 13 residues pruned to eliminate duplicates Z: 17 16.926 1.726 0.619 0.857 1.000 0.625 CB 1.116 15 residues pruned to eliminate duplicates Z: 13 17.215 1.711 0.852 0.825 0.917 0.750 CB 1.291 14 residues pruned to eliminate duplicates Z: 13 19.179 1.798 0.843 0.830 0.917 0.583 CA 1.370 13 residues pruned to eliminate duplicates Z: 13 22.459 1.798 1.021 0.876 0.917 0.833 N 1.414 13 residues pruned to eliminate duplicates Z: 12 4.941 1.508 0.650 0.304 0.636 0.364 CB 1.171 Z: 14 22.997 1.816 0.828 0.834 0.923 0.769 CB 1.561 15 residues pruned to eliminate duplicates Z: 16 14.007 1.682 0.601 0.847 1.000 0.867 CB 0.997 16 residues pruned to eliminate duplicates Z: 20 31.488 1.705 1.132 0.891 1.000 0.737 N 1.429 20 residues pruned to eliminate duplicates Z: 11 14.201 1.827 0.879 0.901 0.900 0.400 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 21.466 1.833 0.896 0.830 1.000 0.583 CB 1.341 13 residues pruned to eliminate duplicates Z: 20 31.363 1.810 0.882 0.911 1.000 0.842 CB 1.497 20 residues pruned to eliminate duplicates Z: 15 18.928 1.754 0.516 0.855 1.000 0.714 CA 1.405 15 residues pruned to eliminate duplicates Z: 10 10.214 1.596 0.888 0.749 0.889 0.556 CB 1.018 10 residues pruned to eliminate duplicates Z: 15 18.106 1.681 0.840 0.797 0.929 0.714 CB 1.298 15 residues pruned to eliminate duplicates Z: 14 24.622 1.770 1.124 0.881 0.923 0.308 CB 1.425 14 residues pruned to eliminate duplicates Z: 12 13.294 1.741 0.914 0.812 0.818 0.818 CB 1.120 12 residues pruned to eliminate duplicates Z: 17 14.430 1.815 0.673 0.668 0.812 0.750 CB 1.252 17 residues pruned to eliminate duplicates Z: 13 19.274 1.780 0.554 0.890 1.000 0.917 CB 1.448 13 residues pruned to eliminate duplicates Z: 10 11.863 1.583 0.843 0.859 0.778 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 20 34.530 1.808 1.083 0.931 1.000 1.000 CB 1.470 20 residues pruned to eliminate duplicates Z: 12 17.418 1.721 0.958 0.826 1.000 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 15 20.746 1.746 0.786 0.844 1.000 0.929 CA 1.323 15 residues pruned to eliminate duplicates Z: 24 19.059 1.761 0.458 0.613 0.957 0.739 CB 1.454 19 residues pruned to eliminate duplicates Z: 16 12.474 1.714 0.556 0.823 0.867 0.667 CB 1.053 16 residues pruned to eliminate duplicates Z: 15 12.609 1.760 0.616 0.595 0.929 0.500 CB 1.165 21 residues pruned to eliminate duplicates Z: 10 15.009 1.754 0.746 0.834 1.000 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 13 12.979 1.559 0.727 0.845 0.917 0.667 CB 1.128 13 residues pruned to eliminate duplicates Z: 39 24.390 1.861 0.745 0.636 0.868 0.658 CB 1.235 37 residues pruned to eliminate duplicates Z: 15 12.164 1.756 0.393 0.692 0.857 0.643 CB 1.301 15 residues pruned to eliminate duplicates Z: 21 30.638 1.829 0.855 0.903 1.000 0.850 CB 1.439 21 residues pruned to eliminate duplicates Z: 10 12.616 1.524 0.864 0.821 0.889 0.667 N 1.260 11 residues pruned to eliminate duplicates Z: 12 18.400 1.692 0.677 0.868 1.000 0.727 CB 1.429 13 residues pruned to eliminate duplicates Z: 19 17.264 1.716 0.544 0.682 1.000 0.778 CB 1.299 17 residues pruned to eliminate duplicates Z: 13 17.602 1.820 0.817 0.758 0.917 0.750 CB 1.333 13 residues pruned to eliminate duplicates Z: 18 14.909 1.783 0.469 0.871 1.000 0.882 CB 1.007 18 residues pruned to eliminate duplicates Z: 23 21.923 1.755 0.589 0.908 1.000 0.955 CB 1.190 23 residues pruned to eliminate duplicates Z: 14 20.194 1.733 0.699 0.865 1.000 0.769 CA 1.393 14 residues pruned to eliminate duplicates Z: 7 4.915 1.839 0.042 0.855 1.000 1.000 CB 0.774 7 residues pruned to eliminate duplicates Z: 14 21.247 1.822 0.867 0.808 0.923 0.462 CB 1.435 13 residues pruned to eliminate duplicates Z: 46 19.309 1.723 0.726 0.599 0.844 0.578 CB 1.043 46 residues pruned to eliminate duplicates Z: 21 21.606 1.756 0.590 0.848 0.950 0.850 CB 1.351 21 residues pruned to eliminate duplicates Z: 12 15.616 1.860 0.642 0.821 1.000 0.909 CB 1.167 12 residues pruned to eliminate duplicates Z: 16 18.824 1.797 0.765 0.900 1.000 0.867 CB 1.095 17 residues pruned to eliminate duplicates Z: 13 12.363 1.575 0.394 0.862 0.917 0.833 CB 1.301 13 residues pruned to eliminate duplicates Z: 21 23.848 1.735 0.744 0.906 1.000 0.950 CB 1.253 21 residues pruned to eliminate duplicates Z: 10 11.704 1.868 0.508 0.846 0.889 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 34 29.631 1.774 0.834 0.775 0.909 0.818 CB 1.367 34 residues pruned to eliminate duplicates Z: 23 24.268 1.786 0.650 0.919 1.000 0.909 CB 1.238 23 residues pruned to eliminate duplicates Z: 13 14.827 1.835 0.493 0.908 0.917 0.833 CB 1.210 13 residues pruned to eliminate duplicates Z: 24 21.500 1.763 1.007 0.721 0.913 0.696 CB 1.136 28 residues pruned to eliminate duplicates Z: 14 15.311 1.832 0.341 0.793 0.923 0.692 CA 1.449 14 residues pruned to eliminate duplicates Z: 11 11.479 1.755 0.628 0.878 0.800 0.700 CB 1.152 11 residues pruned to eliminate duplicates Z: 6 5.007 1.433 1.051 0.695 0.800 0.600 N 0.798 5 residues pruned to eliminate duplicates Z: 22 26.486 1.734 0.894 0.906 1.000 0.905 CB 1.252 22 residues pruned to eliminate duplicates Z: 19 30.888 1.802 1.018 0.922 0.944 0.722 CB 1.490 19 residues pruned to eliminate duplicates Z: 10 12.021 1.476 0.860 0.835 0.889 0.556 N 1.230 10 residues pruned to eliminate duplicates Z: 9 4.658 1.681 0.492 0.192 0.875 0.250 CB 1.085 Z: 10 6.978 1.723 0.259 0.392 0.889 0.667 CB 1.353 6 residues pruned to eliminate duplicates Z: 14 19.013 1.755 0.863 0.876 1.000 0.923 CB 1.171 12 residues pruned to eliminate duplicates Z: 10 17.451 1.762 0.857 0.869 1.000 0.889 CA 1.299 10 residues pruned to eliminate duplicates Z: 37 28.311 1.685 0.880 0.709 0.972 0.500 CB 1.267 37 residues pruned to eliminate duplicates Z: 58 35.535 1.819 0.885 0.683 0.947 0.596 CB 1.225 50 residues pruned to eliminate duplicates Z: 7 6.839 1.631 0.487 0.793 0.667 0.500 N 1.335 7 residues pruned to eliminate duplicates Z: 20 33.183 1.773 1.225 0.924 1.000 0.579 CB 1.356 20 residues pruned to eliminate duplicates Z: 13 16.093 1.593 0.816 0.889 0.917 0.833 CB 1.261 12 residues pruned to eliminate duplicates Z: 15 19.839 1.751 0.521 0.914 1.000 0.857 CB 1.408 15 residues pruned to eliminate duplicates Z: 18 15.689 1.783 0.594 0.875 1.000 0.824 CB 0.974 18 residues pruned to eliminate duplicates Z: 18 25.538 1.801 1.219 0.633 0.941 0.647 CB 1.453 27 residues pruned to eliminate duplicates Z: 14 26.082 1.784 0.917 0.889 1.000 0.923 CA 1.523 14 residues pruned to eliminate duplicates Z: 19 18.629 1.650 0.628 0.856 0.889 0.833 CB 1.356 19 residues pruned to eliminate duplicates Z: 6 3.324 1.873 0.667 0.337 0.600 0.400 CB 0.948 Z: 8 6.449 1.376 0.902 0.728 0.857 0.571 N 0.885 Z: 10 4.846 1.469 0.371 0.411 0.889 0.556 N 0.991 Z: 15 13.421 1.773 0.493 0.779 0.857 0.786 CB 1.235 15 residues pruned to eliminate duplicates Z: 13 16.371 1.724 0.749 0.826 0.917 0.500 CB 1.289 12 residues pruned to eliminate duplicates Z: 8 5.209 1.631 0.799 0.464 0.571 0.571 CB 1.218 Z: 8 2.225 1.562 0.836 0.351 0.714 0.571 CB 0.483 Z: 15 23.981 1.787 0.942 0.822 1.000 0.714 CB 1.397 15 residues pruned to eliminate duplicates Z: 7 4.775 1.755 0.590 0.733 0.667 0.333 CB 0.850 7 residues pruned to eliminate duplicates Z: 11 6.443 1.640 1.053 0.621 0.700 0.300 CB 0.771 11 residues pruned to eliminate duplicates 6 1.774 1.382 0.368 0.565 0.600 0.400 CB 0.657 ? Z: 46 26.789 1.766 0.864 0.681 0.889 0.667 CB 1.156 46 residues pruned to eliminate duplicates Z: 18 15.332 1.631 0.795 0.859 0.882 0.706 CB 1.059 18 residues pruned to eliminate duplicates Z: 17 12.159 1.715 0.283 0.734 0.938 0.875 CB 1.193 17 residues pruned to eliminate duplicates Z: 11 18.549 1.772 1.075 0.877 0.900 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 13 13.506 1.873 0.460 0.630 0.917 0.667 CB 1.377 13 residues pruned to eliminate duplicates Z: 6 2.616 1.553 0.285 0.284 0.800 0.600 CB 0.935 Z: 17 20.677 1.702 0.902 0.919 1.000 0.812 CB 1.125 17 residues pruned to eliminate duplicates Z: 52 31.220 1.770 0.898 0.681 0.922 0.725 CB 1.195 52 residues pruned to eliminate duplicates Z: 13 18.728 1.745 0.724 0.829 1.000 0.833 CB 1.353 13 residues pruned to eliminate duplicates Z: 21 22.788 1.779 1.108 0.949 0.950 0.700 CB 0.988 21 residues pruned to eliminate duplicates Z: 6 2.200 1.544 0.922 0.219 0.600 0.400 CB 0.768 Z: 12 6.359 1.727 0.477 0.398 0.727 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 9 4.468 1.520 0.404 0.294 0.875 0.375 O 1.065 8 residues pruned to eliminate duplicates 9 1.772 1.350 0.375 0.234 0.625 0.375 CB 0.735 ? Z: 13 24.184 1.804 1.060 0.880 1.000 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 10 12.848 1.646 0.511 0.893 1.000 0.889 CB 1.236 10 residues pruned to eliminate duplicates Z: 30 29.230 1.773 0.969 0.722 0.897 0.690 CB 1.418 37 residues pruned to eliminate duplicates Z: 6 4.225 1.488 1.181 0.839 1.000 0.800 CB 0.435 Z: 7 10.119 1.685 0.648 0.755 0.833 0.500 CB 1.423 7 residues pruned to eliminate duplicates Z: 14 19.917 1.698 0.954 0.910 0.923 0.692 CB 1.280 14 residues pruned to eliminate duplicates Z: 6 4.352 1.395 0.454 0.764 1.000 0.600 N 0.759 6 residues pruned to eliminate duplicates Z: 36 24.324 1.628 0.904 0.688 0.857 0.657 CB 1.303 36 residues pruned to eliminate duplicates Z: 12 16.386 1.830 0.769 0.758 0.909 0.273 CB 1.334 11 residues pruned to eliminate duplicates Z: 17 8.208 1.596 0.670 0.290 0.750 0.312 CB 1.300 17 residues pruned to eliminate duplicates Z: 6 2.453 1.426 0.696 0.313 0.600 0.600 CB 0.930 Z: 6 4.563 1.737 0.785 0.873 1.000 1.000 CB 0.479 Z: 17 19.068 1.604 0.635 0.906 1.000 0.875 O 1.292 17 residues pruned to eliminate duplicates Z: 22 13.114 1.765 0.606 0.477 0.810 0.619 CB 1.276 22 residues pruned to eliminate duplicates Z: 6 6.934 1.376 0.819 0.787 0.800 0.800 N 1.203 Z: 19 16.117 1.712 0.538 0.613 1.000 0.722 CB 1.297 19 residues pruned to eliminate duplicates Z: 12 18.132 1.857 0.723 0.838 0.909 0.818 CB 1.406 12 residues pruned to eliminate duplicates Z: 12 16.512 1.820 1.016 0.794 0.909 0.636 CB 1.153 12 residues pruned to eliminate duplicates Z: 8 6.301 1.588 0.281 0.570 1.000 1.000 CB 1.094 5 residues pruned to eliminate duplicates Z: 34 12.200 1.757 0.599 0.471 0.697 0.576 CB 1.117 38 residues pruned to eliminate duplicates Z: 7 4.285 1.367 0.772 0.583 1.000 0.833 CB 0.667 Z: 20 17.702 1.659 0.891 0.599 0.842 0.684 O 1.399 20 residues pruned to eliminate duplicates Z: 12 13.508 1.578 0.601 0.849 1.000 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 10 3.470 1.425 0.623 0.260 0.778 0.556 CB 0.846 10 residues pruned to eliminate duplicates Z: 11 13.917 1.603 0.519 0.860 1.000 0.800 CB 1.329 11 residues pruned to eliminate duplicates Z: 13 15.277 1.660 0.875 0.735 1.000 0.667 CB 1.148 13 residues pruned to eliminate duplicates 355 residues left after pruning, divided into chains as follows: A: 8 B: 19 C: 49 D: 25 E: 18 F: 67 G: 50 H: 14 I: 68 J: 37 CC for partial structure against native data = 40.54 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.721, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.752, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.753, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1338 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 342 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 22.931 1.974 0.788 0.925 1.000 0.900 CB 1.442 B: 22 25.760 1.875 0.798 0.918 0.952 0.810 CB 1.235 C: 14 23.291 1.893 0.644 0.851 1.000 0.692 CB 1.535 D: 19 24.186 1.896 0.621 0.920 0.944 0.833 CB 1.384 E: 10 24.190 1.886 0.953 0.875 1.000 1.000 CB 1.592 9 residues pruned to eliminate duplicates F: 6 9.833 2.097 0.400 0.808 1.000 0.800 CB 1.145 G: 6 8.909 2.108 0.368 0.847 1.000 1.000 CB 1.026 6 residues pruned to eliminate duplicates H: 11 14.615 1.877 0.764 0.790 0.800 0.600 CB 1.352 I: 15 22.737 1.820 0.631 0.866 1.000 0.857 N 1.499 15 residues pruned to eliminate duplicates J: 14 16.106 1.823 0.598 0.830 1.000 0.769 CB 1.153 K: 20 32.116 1.906 0.952 0.909 1.000 0.737 CB 1.407 19 residues pruned to eliminate duplicates L: 14 18.552 1.833 0.432 0.908 1.000 0.769 CB 1.393 M: 15 13.514 1.750 0.455 0.870 0.857 0.786 CB 1.208 15 residues pruned to eliminate duplicates N: 20 26.554 1.902 0.901 0.898 1.000 0.632 CB 1.205 20 residues pruned to eliminate duplicates O: 23 24.110 1.795 0.963 0.900 0.955 0.591 CB 1.092 13 residues pruned to eliminate duplicates P: 12 18.257 1.863 0.675 0.861 1.000 0.727 CB 1.296 Q: 13 22.668 1.882 0.985 0.865 0.917 0.750 CB 1.400 R: 19 30.479 1.941 0.788 0.931 1.000 0.833 CB 1.447 19 residues pruned to eliminate duplicates S: 14 16.459 1.803 0.444 0.888 0.923 0.769 CB 1.369 14 residues pruned to eliminate duplicates T: 11 19.944 1.884 0.628 0.915 1.000 0.900 CB 1.453 U: 7 8.192 2.043 0.453 0.847 0.833 0.833 CB 1.004 7 residues pruned to eliminate duplicates V: 14 17.961 1.741 0.561 0.856 0.923 0.769 CB 1.464 11 residues pruned to eliminate duplicates W: 15 17.822 1.815 0.727 0.889 0.857 0.786 CB 1.277 X: 12 20.356 1.944 0.655 0.907 1.000 0.818 CB 1.356 14 residues pruned to eliminate duplicates Y: 15 14.903 1.642 0.937 0.897 0.929 0.857 CB 0.965 15 residues pruned to eliminate duplicates Z: 20 21.598 1.876 0.732 0.834 0.895 0.684 CB 1.278 20 residues pruned to eliminate duplicates Z: 11 17.523 1.909 0.664 0.887 0.900 0.900 CB 1.397 11 residues pruned to eliminate duplicates Z: 17 14.971 1.963 0.551 0.672 0.875 0.812 CB 1.198 12 residues pruned to eliminate duplicates Z: 12 25.887 1.983 0.692 0.905 1.000 1.000 CB 1.655 13 residues pruned to eliminate duplicates Z: 10 19.278 1.949 0.941 0.903 0.889 0.778 CB 1.363 10 residues pruned to eliminate duplicates Z: 22 25.107 1.800 0.767 0.920 1.000 0.857 CB 1.213 23 residues pruned to eliminate duplicates Z: 13 18.453 1.847 0.572 0.880 0.917 0.833 CB 1.451 13 residues pruned to eliminate duplicates Z: 12 19.327 1.886 0.707 0.824 1.000 0.909 CB 1.368 Z: 12 22.845 1.787 1.041 0.912 1.000 0.636 CB 1.337 Z: 22 23.179 1.735 0.598 0.878 0.952 0.857 CB 1.390 Z: 15 22.675 1.855 0.528 0.815 1.000 0.643 CB 1.626 14 residues pruned to eliminate duplicates Z: 13 25.650 1.893 1.098 0.856 1.000 0.750 CB 1.375 12 residues pruned to eliminate duplicates Z: 13 21.563 1.826 0.945 0.798 1.000 0.833 CB 1.350 12 residues pruned to eliminate duplicates Z: 12 29.325 2.000 0.928 0.923 1.000 0.727 CB 1.611 12 residues pruned to eliminate duplicates Z: 14 15.419 1.742 0.592 0.754 0.846 0.538 CB 1.454 14 residues pruned to eliminate duplicates Z: 21 30.001 1.897 0.814 0.929 1.000 0.950 CB 1.364 21 residues pruned to eliminate duplicates Z: 12 27.100 1.998 0.871 0.928 1.000 1.000 CB 1.531 13 residues pruned to eliminate duplicates Z: 12 15.533 1.814 1.009 0.803 0.818 0.364 CB 1.206 12 residues pruned to eliminate duplicates Z: 18 12.309 1.923 0.260 0.661 0.941 0.647 CB 1.128 18 residues pruned to eliminate duplicates Z: 11 19.231 1.864 0.610 0.893 1.000 0.800 CB 1.455 11 residues pruned to eliminate duplicates Z: 15 18.552 1.743 0.619 0.872 1.000 0.643 CB 1.280 14 residues pruned to eliminate duplicates Z: 14 21.064 1.778 0.735 0.831 0.923 0.769 CB 1.542 13 residues pruned to eliminate duplicates Z: 23 24.821 1.846 0.691 0.889 1.000 0.682 CB 1.221 23 residues pruned to eliminate duplicates Z: 14 21.910 1.771 0.757 0.877 1.000 0.538 CB 1.417 13 residues pruned to eliminate duplicates Z: 13 16.831 1.861 0.271 0.910 1.000 0.917 CB 1.457 13 residues pruned to eliminate duplicates Z: 20 14.860 1.762 0.421 0.762 0.947 0.737 CB 1.139 6 residues pruned to eliminate duplicates Z: 21 23.932 1.838 0.416 0.926 1.000 0.900 CB 1.442 20 residues pruned to eliminate duplicates Z: 16 20.771 1.873 0.690 0.883 1.000 0.733 CB 1.225 Z: 11 17.735 1.834 0.794 0.851 1.000 0.900 CB 1.261 11 residues pruned to eliminate duplicates Z: 22 28.252 1.790 0.899 0.864 0.952 0.714 CB 1.396 22 residues pruned to eliminate duplicates Z: 7 3.606 1.632 0.142 0.286 1.000 0.500 CB 1.006 Z: 13 19.708 1.874 0.590 0.890 1.000 0.833 CB 1.374 14 residues pruned to eliminate duplicates Z: 13 18.888 1.922 0.527 0.911 0.917 0.833 CB 1.436 13 residues pruned to eliminate duplicates Z: 13 21.153 1.882 0.842 0.822 0.917 0.750 CB 1.454 13 residues pruned to eliminate duplicates Z: 20 29.104 1.864 0.726 0.906 1.000 0.737 CB 1.476 23 residues pruned to eliminate duplicates Z: 14 16.472 1.886 0.586 0.897 1.000 0.923 CB 1.093 14 residues pruned to eliminate duplicates Z: 23 23.757 1.800 0.928 0.917 0.955 0.682 CB 1.079 22 residues pruned to eliminate duplicates Z: 13 12.961 1.953 0.091 0.913 1.000 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 9 6.734 1.748 0.331 0.678 0.750 0.625 CB 1.158 Z: 6 10.685 2.100 0.782 0.841 1.000 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 14 22.685 1.759 0.799 0.877 1.000 1.000 CB 1.444 14 residues pruned to eliminate duplicates Z: 12 20.942 1.823 0.731 0.897 1.000 0.636 CB 1.433 12 residues pruned to eliminate duplicates Z: 21 28.845 1.757 0.998 0.899 1.000 0.700 CB 1.313 21 residues pruned to eliminate duplicates Z: 13 24.221 1.875 1.055 0.838 1.000 0.833 CB 1.356 13 residues pruned to eliminate duplicates Z: 28 13.863 1.857 0.763 0.543 0.778 0.630 CB 1.004 32 residues pruned to eliminate duplicates Z: 11 17.616 1.880 0.559 0.902 1.000 0.900 CB 1.355 10 residues pruned to eliminate duplicates Z: 12 16.017 1.590 0.983 0.842 1.000 0.636 CB 1.141 11 residues pruned to eliminate duplicates Z: 23 26.640 1.798 0.940 0.923 0.955 0.727 CB 1.199 23 residues pruned to eliminate duplicates Z: 19 31.161 1.877 0.818 0.908 1.000 0.889 CB 1.528 19 residues pruned to eliminate duplicates Z: 14 21.216 1.680 0.868 0.886 1.000 0.615 N 1.352 14 residues pruned to eliminate duplicates Z: 13 19.930 1.823 0.850 0.817 1.000 0.833 CB 1.296 14 residues pruned to eliminate duplicates Z: 20 26.036 1.798 0.701 0.898 0.947 0.789 CB 1.474 20 residues pruned to eliminate duplicates Z: 21 23.848 1.815 0.562 0.905 0.950 0.750 CB 1.409 21 residues pruned to eliminate duplicates Z: 9 18.736 2.029 1.018 0.852 1.000 0.875 CB 1.196 9 residues pruned to eliminate duplicates Z: 11 12.110 1.763 0.787 0.791 0.800 0.500 CB 1.177 Z: 11 15.201 1.832 0.602 0.835 0.900 0.500 CB 1.363 11 residues pruned to eliminate duplicates Z: 18 16.139 1.906 0.624 0.872 0.824 0.647 CB 1.119 15 residues pruned to eliminate duplicates Z: 11 20.225 1.862 0.919 0.832 1.000 0.900 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 9.115 1.821 0.496 0.812 0.714 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 16 14.555 1.849 0.360 0.882 0.933 0.733 CB 1.159 17 residues pruned to eliminate duplicates Z: 12 12.434 1.649 0.899 0.876 0.818 0.364 CB 1.063 12 residues pruned to eliminate duplicates Z: 14 22.633 1.894 0.680 0.881 1.000 0.615 CB 1.428 14 residues pruned to eliminate duplicates Z: 25 26.511 1.777 0.785 0.762 0.958 0.792 CB 1.410 16 residues pruned to eliminate duplicates Z: 17 18.382 1.862 0.611 0.813 0.938 0.500 CB 1.245 16 residues pruned to eliminate duplicates Z: 11 8.539 1.503 0.813 0.772 1.000 0.600 CB 0.779 11 residues pruned to eliminate duplicates Z: 14 20.288 1.790 0.633 0.844 1.000 0.846 CB 1.432 14 residues pruned to eliminate duplicates Z: 20 22.825 1.837 0.344 0.933 1.000 0.947 CB 1.479 20 residues pruned to eliminate duplicates Z: 64 24.825 1.863 0.556 0.530 0.841 0.556 CB 1.245 40 residues pruned to eliminate duplicates Z: 13 14.642 1.885 0.209 0.904 1.000 0.917 CB 1.321 13 residues pruned to eliminate duplicates Z: 14 19.001 1.869 0.815 0.867 0.923 0.846 CB 1.231 23 residues pruned to eliminate duplicates Z: 15 16.914 1.915 0.367 0.856 1.000 0.857 CB 1.274 15 residues pruned to eliminate duplicates Z: 20 23.773 1.863 0.652 0.926 1.000 0.947 CB 1.243 20 residues pruned to eliminate duplicates Z: 18 19.122 1.838 0.896 0.906 1.000 0.765 CB 0.947 20 residues pruned to eliminate duplicates Z: 17 15.800 1.769 0.612 0.710 0.938 0.438 CB 1.221 17 residues pruned to eliminate duplicates Z: 11 11.879 1.835 0.493 0.829 1.000 0.800 CB 1.031 11 residues pruned to eliminate duplicates Z: 14 17.037 1.797 0.376 0.890 1.000 1.000 CB 1.375 14 residues pruned to eliminate duplicates Z: 9 5.655 1.722 0.424 0.431 0.875 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 17 22.664 1.873 0.791 0.872 0.938 0.812 CB 1.312 17 residues pruned to eliminate duplicates Z: 13 12.505 1.750 0.489 0.758 0.833 0.500 CB 1.321 13 residues pruned to eliminate duplicates Z: 6 2.753 1.802 0.207 0.875 1.000 1.000 CB 0.412 Z: 13 24.509 1.921 0.730 0.909 1.000 0.917 CB 1.510 13 residues pruned to eliminate duplicates Z: 6 6.581 1.860 0.639 0.870 1.000 1.000 CB 0.704 Z: 14 18.700 1.898 0.261 0.860 1.000 0.923 CB 1.594 14 residues pruned to eliminate duplicates Z: 7 11.632 1.735 0.660 0.840 0.833 0.500 CB 1.477 Z: 12 10.081 1.695 0.850 0.787 0.818 0.455 CB 0.920 12 residues pruned to eliminate duplicates Z: 18 18.293 1.872 0.495 0.886 0.941 0.706 CB 1.215 16 residues pruned to eliminate duplicates Z: 14 11.316 1.840 0.334 0.838 1.000 0.846 CB 0.955 14 residues pruned to eliminate duplicates Z: 21 24.593 1.861 0.652 0.905 0.950 0.750 CB 1.340 21 residues pruned to eliminate duplicates Z: 10 12.881 1.925 0.360 0.910 0.889 0.889 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 9.997 1.625 0.573 0.834 0.857 0.857 CA 1.292 8 residues pruned to eliminate duplicates Z: 21 25.920 1.805 0.771 0.829 0.950 0.500 CB 1.436 21 residues pruned to eliminate duplicates Z: 15 14.289 1.798 0.393 0.813 0.857 0.571 CB 1.355 15 residues pruned to eliminate duplicates Z: 6 3.490 1.723 0.214 0.439 0.600 0.400 CB 1.325 Z: 9 11.974 1.699 0.875 0.542 1.000 0.625 CA 1.275 7 residues pruned to eliminate duplicates Z: 12 16.700 1.678 0.775 0.889 0.909 0.818 N 1.338 Z: 15 15.502 1.821 0.319 0.871 0.929 0.857 CB 1.355 15 residues pruned to eliminate duplicates Z: 22 22.996 1.877 0.685 0.678 0.952 0.476 CB 1.414 24 residues pruned to eliminate duplicates Z: 13 14.488 1.834 0.609 0.832 0.833 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 11 16.041 1.856 0.473 0.908 1.000 1.000 CB 1.318 10 residues pruned to eliminate duplicates Z: 14 11.951 1.657 0.433 0.804 0.769 0.615 CB 1.392 14 residues pruned to eliminate duplicates Z: 13 18.367 1.881 0.788 0.808 0.917 0.750 CB 1.314 13 residues pruned to eliminate duplicates Z: 20 18.689 1.849 0.224 0.913 1.000 0.947 CB 1.340 20 residues pruned to eliminate duplicates Z: 14 24.131 1.903 1.012 0.830 0.923 0.769 CB 1.424 15 residues pruned to eliminate duplicates Z: 12 10.136 1.640 0.367 0.843 0.909 0.909 CB 1.117 10 residues pruned to eliminate duplicates Z: 22 25.636 1.731 0.680 0.881 0.952 0.810 CB 1.462 22 residues pruned to eliminate duplicates Z: 26 24.709 1.753 0.622 0.759 0.960 0.680 CB 1.439 26 residues pruned to eliminate duplicates Z: 14 17.493 1.599 0.706 0.853 1.000 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 22 22.723 1.744 0.481 0.872 1.000 0.762 O 1.400 22 residues pruned to eliminate duplicates Z: 8 2.623 1.475 0.669 0.208 0.571 0.429 N 0.996 Z: 13 22.777 1.814 0.924 0.903 0.917 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 21 28.592 1.810 0.778 0.929 1.000 0.800 CB 1.390 21 residues pruned to eliminate duplicates Z: 23 24.980 1.754 0.859 0.880 0.955 0.636 CB 1.240 23 residues pruned to eliminate duplicates Z: 17 6.276 1.409 0.779 0.349 0.812 0.438 CB 0.907 17 residues pruned to eliminate duplicates Z: 11 11.728 1.734 0.751 0.828 0.800 0.700 CB 1.150 11 residues pruned to eliminate duplicates Z: 7 2.537 1.378 1.093 0.406 0.667 0.500 CB 0.595 Z: 14 19.453 1.770 0.618 0.782 1.000 0.538 CB 1.469 14 residues pruned to eliminate duplicates Z: 10 13.052 1.548 0.559 0.867 1.000 0.778 CA 1.320 9 residues pruned to eliminate duplicates Z: 21 23.427 1.837 0.528 0.924 1.000 0.850 CB 1.310 21 residues pruned to eliminate duplicates Z: 12 16.596 1.878 0.818 0.873 0.909 0.727 CB 1.174 19 residues pruned to eliminate duplicates Z: 20 25.782 1.820 0.533 0.937 1.000 1.000 CB 1.476 20 residues pruned to eliminate duplicates Z: 21 20.172 1.797 0.904 0.838 0.850 0.550 CB 1.159 21 residues pruned to eliminate duplicates Z: 7 2.387 1.649 0.048 0.639 1.000 0.833 CB 0.495 Z: 8 13.297 2.043 0.926 0.853 1.000 0.571 CB 0.944 7 residues pruned to eliminate duplicates Z: 13 16.820 1.896 0.485 0.879 1.000 0.833 CB 1.251 13 residues pruned to eliminate duplicates Z: 9 14.303 1.695 0.779 0.861 1.000 0.750 CB 1.233 9 residues pruned to eliminate duplicates Z: 20 30.818 1.829 0.920 0.916 1.000 0.684 CB 1.422 20 residues pruned to eliminate duplicates Z: 9 3.405 1.674 0.142 0.798 0.875 0.625 CB 0.555 Z: 9 13.558 1.602 0.521 0.919 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 14 17.969 1.743 0.629 0.861 1.000 0.846 CB 1.289 14 residues pruned to eliminate duplicates Z: 6 3.382 1.580 0.226 0.826 1.000 0.800 CB 0.589 6 residues pruned to eliminate duplicates Z: 8 2.299 1.139 0.467 0.271 0.857 0.286 N 0.787 Z: 13 15.210 1.696 0.480 0.859 1.000 0.833 CB 1.287 13 residues pruned to eliminate duplicates Z: 9 6.012 1.717 0.620 0.545 0.875 0.125 CB 0.836 9 residues pruned to eliminate duplicates Z: 9 3.872 1.625 0.602 0.463 1.000 0.375 CB 0.546 Z: 11 17.364 1.772 0.549 0.895 1.000 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 12 12.934 1.884 0.325 0.881 0.909 0.727 CB 1.244 Z: 20 25.625 1.871 0.753 0.923 0.947 0.842 CB 1.330 20 residues pruned to eliminate duplicates Z: 12 11.472 1.759 0.213 0.849 1.000 0.818 CB 1.201 12 residues pruned to eliminate duplicates Z: 15 15.986 1.694 0.711 0.859 1.000 0.857 CB 1.085 15 residues pruned to eliminate duplicates Z: 11 12.323 1.658 0.467 0.900 0.900 0.800 CB 1.271 11 residues pruned to eliminate duplicates Z: 11 11.534 1.776 0.571 0.728 0.900 0.500 CB 1.183 11 residues pruned to eliminate duplicates Z: 18 12.009 1.726 0.474 0.573 0.941 0.529 CB 1.134 18 residues pruned to eliminate duplicates Z: 7 4.269 1.727 0.600 0.273 0.667 0.500 CB 1.224 Z: 16 16.908 1.849 0.513 0.770 0.933 0.800 CB 1.317 16 residues pruned to eliminate duplicates Z: 14 17.769 1.810 0.661 0.906 0.923 0.692 CB 1.263 14 residues pruned to eliminate duplicates Z: 31 15.625 1.870 0.580 0.552 0.833 0.567 CB 1.102 31 residues pruned to eliminate duplicates Z: 13 18.688 1.819 0.437 0.872 1.000 0.833 CB 1.505 13 residues pruned to eliminate duplicates Z: 35 26.034 1.794 0.677 0.769 0.882 0.559 CB 1.325 35 residues pruned to eliminate duplicates Z: 12 16.589 1.774 0.593 0.881 1.000 0.909 O 1.281 12 residues pruned to eliminate duplicates Z: 6 7.952 1.408 0.982 0.863 1.000 1.000 CB 0.935 Z: 21 25.684 1.826 1.209 0.952 0.900 0.650 CB 1.090 21 residues pruned to eliminate duplicates Z: 6 4.752 1.676 0.135 0.724 1.000 1.000 CB 0.913 6 residues pruned to eliminate duplicates Z: 11 24.108 1.881 0.815 0.919 1.000 1.000 CB 1.574 11 residues pruned to eliminate duplicates Z: 18 13.089 1.839 0.534 0.837 1.000 0.706 CB 0.841 18 residues pruned to eliminate duplicates Z: 13 16.123 1.829 0.530 0.776 1.000 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 7 6.314 1.805 0.144 0.721 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 19 26.783 1.898 0.700 0.906 1.000 0.889 CB 1.392 19 residues pruned to eliminate duplicates Z: 6 2.438 1.698 -0.058 0.295 0.800 0.600 CB 1.072 Z: 9 8.826 1.655 0.049 0.899 1.000 1.000 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 12.492 1.692 0.551 0.819 0.900 0.700 O 1.268 11 residues pruned to eliminate duplicates Z: 7 15.411 1.804 0.833 0.874 1.000 0.833 O 1.385 7 residues pruned to eliminate duplicates Z: 13 12.293 1.589 0.474 0.861 0.833 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 9.052 1.611 0.168 0.868 1.000 0.778 CB 1.173 10 residues pruned to eliminate duplicates Z: 21 29.626 1.841 0.813 0.896 0.950 0.850 CB 1.497 21 residues pruned to eliminate duplicates Z: 13 18.172 1.864 0.573 0.838 0.917 0.833 CA 1.459 13 residues pruned to eliminate duplicates Z: 11 13.651 1.902 0.394 0.868 0.900 0.900 CB 1.322 11 residues pruned to eliminate duplicates Z: 10 4.132 1.275 0.638 0.365 0.889 0.667 N 0.858 Z: 10 10.492 1.602 0.414 0.793 0.889 0.778 CB 1.344 10 residues pruned to eliminate duplicates Z: 13 13.964 1.610 0.293 0.892 1.000 0.833 CA 1.392 13 residues pruned to eliminate duplicates Z: 13 6.685 1.679 0.880 0.487 0.667 0.333 CB 0.930 13 residues pruned to eliminate duplicates Z: 18 13.181 1.715 0.595 0.633 0.824 0.588 CB 1.253 16 residues pruned to eliminate duplicates Z: 28 13.736 1.867 0.302 0.687 0.852 0.741 CB 1.076 28 residues pruned to eliminate duplicates Z: 23 21.019 1.797 0.647 0.918 0.955 0.864 CB 1.119 23 residues pruned to eliminate duplicates Z: 8 3.429 1.346 0.380 0.408 0.714 0.286 C 1.077 Z: 12 15.397 1.608 0.719 0.848 1.000 0.727 CB 1.246 12 residues pruned to eliminate duplicates Z: 15 19.878 1.793 0.358 0.930 1.000 0.929 N 1.526 14 residues pruned to eliminate duplicates Z: 13 22.226 1.882 1.191 0.808 0.917 0.750 CB 1.298 13 residues pruned to eliminate duplicates Z: 10 9.341 1.589 0.508 0.755 0.889 0.333 N 1.165 10 residues pruned to eliminate duplicates Z: 12 14.139 1.756 0.686 0.764 0.909 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 9 7.030 1.578 1.004 0.314 0.750 0.500 O 1.288 9 residues pruned to eliminate duplicates Z: 35 25.599 1.797 0.740 0.720 0.912 0.706 CB 1.263 35 residues pruned to eliminate duplicates Z: 8 2.774 1.506 0.290 0.426 0.571 0.571 CB 1.020 Z: 16 18.374 1.851 0.588 0.698 1.000 0.800 CB 1.347 21 residues pruned to eliminate duplicates Z: 66 27.585 1.803 0.712 0.636 0.892 0.538 CB 1.094 67 residues pruned to eliminate duplicates Z: 8 2.922 1.366 0.128 0.355 0.857 0.286 CB 0.978 Z: 11 12.869 1.529 0.909 0.793 0.900 0.600 N 1.197 10 residues pruned to eliminate duplicates Z: 13 20.601 1.851 0.632 0.895 1.000 0.833 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 18.664 1.897 0.802 0.808 1.000 0.400 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 17.759 1.815 0.720 0.780 0.917 0.917 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 18.013 1.833 0.493 0.876 1.000 0.769 CB 1.327 16 residues pruned to eliminate duplicates Z: 13 15.581 1.765 0.577 0.617 1.000 0.917 CB 1.446 13 residues pruned to eliminate duplicates Z: 22 21.947 1.829 0.575 0.920 0.952 0.810 CB 1.230 22 residues pruned to eliminate duplicates Z: 11 3.602 1.519 0.278 0.271 0.800 0.700 CB 0.952 11 residues pruned to eliminate duplicates Z: 10 2.094 1.488 0.217 0.255 0.778 0.333 CB 0.656 10 residues pruned to eliminate duplicates Z: 7 4.444 1.500 0.623 0.440 0.667 0.500 CB 1.188 Z: 11 10.279 1.698 0.319 0.734 0.900 0.800 CB 1.307 11 residues pruned to eliminate duplicates Z: 8 2.419 1.591 0.493 0.211 0.571 0.286 CB 0.947 6 0.905 1.119 0.672 0.438 0.400 0.400 CB 0.577 ? Z: 13 15.145 1.868 0.762 0.816 0.833 0.750 CB 1.212 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.642 1.725 0.469 0.725 0.857 0.429 CB 1.228 8 residues pruned to eliminate duplicates Z: 10 4.910 1.755 0.160 0.529 0.667 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 12 6.199 1.723 0.526 0.496 0.636 0.273 CB 1.122 12 residues pruned to eliminate duplicates Z: 15 9.138 1.872 0.317 0.595 0.857 0.500 CB 1.055 15 residues pruned to eliminate duplicates Z: 8 9.362 1.919 0.431 0.738 0.857 0.714 CB 1.214 8 residues pruned to eliminate duplicates Z: 13 7.039 1.739 0.420 0.547 0.667 0.333 CB 1.179 13 residues pruned to eliminate duplicates Z: 12 2.806 1.684 0.204 0.324 0.545 0.364 CB 0.929 12 residues pruned to eliminate duplicates Z: 40 15.235 1.833 0.526 0.465 0.718 0.513 CB 1.259 40 residues pruned to eliminate duplicates Z: 7 4.111 1.899 0.434 0.695 0.667 0.500 CB 0.774 7 residues pruned to eliminate duplicates Z: 64 28.721 1.867 0.527 0.625 0.873 0.603 CB 1.293 66 residues pruned to eliminate duplicates Z: 17 15.517 1.802 0.352 0.881 1.000 0.750 CB 1.153 20 residues pruned to eliminate duplicates Z: 16 14.922 1.909 0.269 0.896 1.000 1.000 CB 1.139 16 residues pruned to eliminate duplicates Z: 28 18.281 1.865 0.502 0.696 0.926 0.593 CB 1.134 29 residues pruned to eliminate duplicates Z: 14 16.167 1.834 0.558 0.851 0.923 0.846 CB 1.258 14 residues pruned to eliminate duplicates Z: 15 14.138 1.867 0.604 0.717 0.929 0.571 CB 1.116 15 residues pruned to eliminate duplicates Z: 43 18.295 1.789 0.741 0.500 0.810 0.429 CB 1.120 43 residues pruned to eliminate duplicates Z: 17 13.246 1.872 0.402 0.661 0.938 0.562 CB 1.159 17 residues pruned to eliminate duplicates Z: 74 33.869 1.877 0.730 0.594 0.904 0.562 CB 1.235 74 residues pruned to eliminate duplicates Z: 25 19.231 1.862 0.655 0.733 0.917 0.583 CB 1.127 25 residues pruned to eliminate duplicates Z: 20 14.472 1.885 0.645 0.690 0.895 0.684 CB 1.006 20 residues pruned to eliminate duplicates Z: 21 15.049 1.823 0.480 0.646 0.850 0.650 CB 1.281 21 residues pruned to eliminate duplicates Z: 26 23.249 1.872 0.662 0.798 0.960 0.640 CB 1.200 26 residues pruned to eliminate duplicates Z: 38 14.761 1.742 0.668 0.529 0.784 0.486 CB 1.036 38 residues pruned to eliminate duplicates Z: 12 9.020 1.589 0.491 0.723 0.909 0.455 CB 1.032 12 residues pruned to eliminate duplicates Z: 48 29.833 1.791 0.520 0.774 0.979 0.809 CB 1.281 46 residues pruned to eliminate duplicates Z: 9 12.602 1.564 0.664 0.867 1.000 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 9.839 1.623 0.373 0.797 1.000 1.000 CB 1.135 10 residues pruned to eliminate duplicates Z: 14 9.397 1.657 0.456 0.612 0.923 0.692 CB 1.053 14 residues pruned to eliminate duplicates Z: 46 28.086 1.796 0.480 0.760 0.933 0.711 CB 1.340 46 residues pruned to eliminate duplicates Z: 11 9.503 1.729 0.495 0.595 0.900 0.700 CB 1.179 11 residues pruned to eliminate duplicates Z: 16 10.833 1.644 0.438 0.728 0.933 0.600 CB 1.032 16 residues pruned to eliminate duplicates Z: 18 14.493 1.648 0.529 0.704 1.000 0.765 CB 1.159 18 residues pruned to eliminate duplicates Z: 33 16.537 1.779 0.507 0.628 0.844 0.625 CB 1.146 33 residues pruned to eliminate duplicates Z: 42 27.081 1.784 0.638 0.701 0.927 0.780 CB 1.300 42 residues pruned to eliminate duplicates Z: 33 20.229 1.802 0.474 0.624 0.938 0.719 CB 1.278 33 residues pruned to eliminate duplicates Z: 30 23.524 1.850 0.800 0.657 0.897 0.621 CB 1.265 30 residues pruned to eliminate duplicates Z: 49 28.600 1.781 0.565 0.755 0.938 0.729 CB 1.259 49 residues pruned to eliminate duplicates Z: 38 30.015 1.856 0.588 0.761 0.973 0.649 CB 1.364 37 residues pruned to eliminate duplicates Z: 21 27.232 1.868 0.679 0.901 0.950 0.750 CB 1.460 21 residues pruned to eliminate duplicates Z: 36 23.935 1.774 0.657 0.725 0.914 0.743 CB 1.229 36 residues pruned to eliminate duplicates Z: 34 27.694 1.849 0.628 0.753 0.939 0.758 CB 1.361 34 residues pruned to eliminate duplicates Z: 44 33.192 1.855 0.593 0.777 0.977 0.744 CB 1.372 45 residues pruned to eliminate duplicates Z: 20 31.874 1.907 0.827 0.895 1.000 0.842 CB 1.504 20 residues pruned to eliminate duplicates Z: 49 35.783 1.831 0.663 0.743 0.958 0.688 CB 1.424 48 residues pruned to eliminate duplicates Z: 21 28.123 1.868 0.766 0.870 0.950 0.750 CB 1.465 21 residues pruned to eliminate duplicates Z: 36 25.289 1.803 0.630 0.738 0.886 0.600 CB 1.327 36 residues pruned to eliminate duplicates Z: 48 34.875 1.832 0.648 0.784 0.979 0.766 CB 1.341 49 residues pruned to eliminate duplicates Z: 20 32.723 1.920 0.827 0.928 1.000 0.895 CB 1.498 20 residues pruned to eliminate duplicates Z: 39 27.365 1.783 0.753 0.662 0.921 0.684 CB 1.327 39 residues pruned to eliminate duplicates Z: 34 32.099 1.836 0.757 0.751 1.000 0.758 CB 1.385 34 residues pruned to eliminate duplicates Z: 48 36.410 1.818 0.717 0.757 0.957 0.681 CB 1.413 47 residues pruned to eliminate duplicates Z: 22 28.926 1.837 0.867 0.804 0.952 0.762 CB 1.483 22 residues pruned to eliminate duplicates Z: 49 32.524 1.802 0.627 0.750 0.917 0.562 CB 1.397 49 residues pruned to eliminate duplicates Z: 48 34.717 1.801 0.671 0.791 0.979 0.723 CB 1.332 48 residues pruned to eliminate duplicates Z: 47 35.279 1.833 0.649 0.803 0.957 0.717 CB 1.380 47 residues pruned to eliminate duplicates Z: 49 36.907 1.798 0.750 0.774 0.958 0.625 CB 1.387 49 residues pruned to eliminate duplicates Z: 35 27.894 1.839 0.738 0.738 0.912 0.618 CB 1.325 35 residues pruned to eliminate duplicates Z: 45 31.401 1.794 0.650 0.711 0.955 0.682 CB 1.384 45 residues pruned to eliminate duplicates Z: 48 34.247 1.825 0.617 0.788 0.957 0.702 CB 1.373 48 residues pruned to eliminate duplicates Z: 50 33.431 1.795 0.583 0.785 0.980 0.673 CB 1.335 50 residues pruned to eliminate duplicates Z: 48 32.091 1.810 0.714 0.761 0.915 0.574 CB 1.308 48 residues pruned to eliminate duplicates Z: 49 33.580 1.826 0.643 0.783 0.938 0.729 CB 1.343 49 residues pruned to eliminate duplicates Z: 12 20.466 1.858 0.880 0.826 0.909 0.818 CB 1.466 12 residues pruned to eliminate duplicates Z: 49 31.317 1.778 0.708 0.748 0.938 0.688 CB 1.272 49 residues pruned to eliminate duplicates Z: 12 19.856 1.867 0.671 0.883 0.909 0.727 CB 1.527 12 residues pruned to eliminate duplicates Z: 47 29.940 1.819 0.702 0.775 0.891 0.587 CB 1.255 47 residues pruned to eliminate duplicates Z: 49 32.014 1.820 0.604 0.795 0.896 0.708 CB 1.364 49 residues pruned to eliminate duplicates Z: 45 30.904 1.800 0.776 0.684 0.886 0.545 CB 1.389 45 residues pruned to eliminate duplicates Z: 49 34.159 1.819 0.710 0.773 0.917 0.688 CB 1.359 49 residues pruned to eliminate duplicates Z: 12 19.725 1.832 0.745 0.848 0.909 0.727 CB 1.518 12 residues pruned to eliminate duplicates Z: 7 3.510 1.743 -0.011 0.629 0.667 0.167 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 6.746 1.772 0.272 0.629 1.000 0.000 CB 1.185 6 residues pruned to eliminate duplicates Z: 8 9.265 2.041 0.305 0.752 1.000 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 8 7.035 2.012 0.364 0.718 1.000 0.714 CB 0.795 8 residues pruned to eliminate duplicates Z: 24 6.760 1.681 0.155 0.499 0.783 0.478 CB 0.928 24 residues pruned to eliminate duplicates Z: 6 6.980 2.106 -0.032 0.846 1.000 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 6.243 1.855 -0.117 0.782 1.000 0.889 CB 0.991 10 residues pruned to eliminate duplicates Z: 13 17.981 1.918 0.892 0.803 1.000 0.917 CB 1.098 13 residues pruned to eliminate duplicates Z: 24 16.742 1.849 0.519 0.784 0.913 0.565 CB 1.060 24 residues pruned to eliminate duplicates Z: 17 19.836 1.901 0.687 0.826 0.938 0.562 CB 1.243 17 residues pruned to eliminate duplicates Z: 20 17.924 1.836 0.723 0.729 0.947 0.632 CB 1.117 20 residues pruned to eliminate duplicates Z: 24 17.318 1.872 0.588 0.777 0.870 0.565 CB 1.093 24 residues pruned to eliminate duplicates Z: 8 10.332 1.733 1.097 0.770 0.857 0.857 CB 0.987 8 residues pruned to eliminate duplicates Z: 92 34.869 1.837 0.647 0.667 0.890 0.637 CB 1.163 78 residues pruned to eliminate duplicates Z: 16 19.983 1.953 0.554 0.897 1.000 0.800 CB 1.217 16 residues pruned to eliminate duplicates Z: 22 13.689 1.892 0.356 0.757 0.905 0.762 CB 1.024 22 residues pruned to eliminate duplicates Z: 42 22.899 1.850 0.585 0.611 0.902 0.634 CB 1.217 53 residues pruned to eliminate duplicates Z: 41 19.077 1.767 0.645 0.625 0.950 0.625 CB 0.971 30 residues pruned to eliminate duplicates Z: 16 13.417 1.891 0.350 0.780 0.933 0.667 CB 1.136 16 residues pruned to eliminate duplicates Z: 19 19.892 1.908 0.554 0.643 1.000 0.611 CB 1.384 15 residues pruned to eliminate duplicates Z: 16 20.817 1.868 0.659 0.818 0.933 0.867 CB 1.409 16 residues pruned to eliminate duplicates Z: 17 14.433 1.865 0.684 0.599 0.812 0.625 CB 1.286 17 residues pruned to eliminate duplicates Z: 18 19.290 1.913 0.647 0.633 0.941 0.529 CB 1.392 18 residues pruned to eliminate duplicates Z: 20 21.664 1.869 0.742 0.654 1.000 0.474 CB 1.324 19 residues pruned to eliminate duplicates Z: 15 20.569 1.877 0.733 0.854 0.929 0.500 CB 1.344 15 residues pruned to eliminate duplicates Z: 63 29.897 1.864 0.615 0.620 0.919 0.565 CB 1.225 83 residues pruned to eliminate duplicates Z: 19 17.829 1.770 0.852 0.643 0.889 0.556 CB 1.262 Z: 13 25.235 1.926 0.894 0.874 0.917 0.750 N 1.585 14 residues pruned to eliminate duplicates Z: 14 23.048 1.893 0.824 0.854 0.923 0.615 CB 1.482 19 residues pruned to eliminate duplicates Z: 15 21.932 1.859 0.881 0.871 0.857 0.714 CB 1.427 14 residues pruned to eliminate duplicates Z: 16 23.184 1.818 0.844 0.832 0.933 0.733 CB 1.437 15 residues pruned to eliminate duplicates Z: 16 19.637 1.741 0.800 0.825 1.000 0.800 CB 1.221 16 residues pruned to eliminate duplicates Z: 44 29.820 1.897 0.651 0.612 0.930 0.605 CB 1.404 44 residues pruned to eliminate duplicates Z: 18 24.788 1.952 0.868 0.613 1.000 0.588 CB 1.482 14 residues pruned to eliminate duplicates Z: 15 15.892 1.665 0.623 0.795 0.929 0.571 CB 1.307 15 residues pruned to eliminate duplicates Z: 23 10.486 1.744 0.505 0.471 0.773 0.364 CB 1.134 23 residues pruned to eliminate duplicates Z: 21 14.861 1.795 0.519 0.560 0.900 0.500 CB 1.278 21 residues pruned to eliminate duplicates Z: 75 28.743 1.868 0.521 0.643 0.865 0.635 CB 1.190 24 residues pruned to eliminate duplicates Z: 13 18.159 1.841 0.571 0.851 1.000 0.750 CB 1.342 13 residues pruned to eliminate duplicates Z: 34 21.950 1.773 0.628 0.620 0.909 0.545 CB 1.300 34 residues pruned to eliminate duplicates Z: 53 22.660 1.768 0.516 0.581 0.904 0.596 CB 1.200 53 residues pruned to eliminate duplicates Z: 42 26.895 1.853 0.551 0.688 0.951 0.659 CB 1.293 42 residues pruned to eliminate duplicates Z: 27 22.612 1.832 0.596 0.669 0.923 0.615 CB 1.406 27 residues pruned to eliminate duplicates Z: 47 21.523 1.779 0.581 0.593 0.891 0.609 CB 1.158 47 residues pruned to eliminate duplicates Z: 49 22.653 1.802 0.523 0.604 0.854 0.438 CB 1.264 49 residues pruned to eliminate duplicates Z: 29 22.153 1.757 0.602 0.689 0.964 0.643 CB 1.298 29 residues pruned to eliminate duplicates Z: 42 26.958 1.817 0.710 0.693 0.927 0.610 CB 1.225 42 residues pruned to eliminate duplicates Z: 30 22.394 1.806 0.671 0.662 0.966 0.621 CB 1.229 30 residues pruned to eliminate duplicates Z: 29 19.488 1.767 0.696 0.606 0.857 0.571 CB 1.297 29 residues pruned to eliminate duplicates Z: 90 35.607 1.889 0.600 0.680 0.876 0.652 CB 1.207 102 residues pruned to eliminate duplicates Z: 23 20.653 1.770 0.524 0.906 0.955 0.818 CB 1.217 23 residues pruned to eliminate duplicates Z: 21 27.226 1.831 0.822 0.908 1.000 0.900 CB 1.296 21 residues pruned to eliminate duplicates Z: 47 27.804 1.926 0.665 0.673 0.935 0.543 CB 1.166 31 residues pruned to eliminate duplicates Z: 23 21.586 1.841 0.788 0.814 0.864 0.500 CB 1.232 23 residues pruned to eliminate duplicates Z: 64 27.046 1.848 0.664 0.604 0.873 0.587 CB 1.149 55 residues pruned to eliminate duplicates Z: 22 29.142 1.920 0.842 0.906 1.000 0.714 CB 1.278 22 residues pruned to eliminate duplicates Z: 35 22.936 1.962 0.741 0.681 0.912 0.706 CB 1.069 43 residues pruned to eliminate duplicates Z: 22 27.281 1.887 0.885 0.918 0.952 0.810 CB 1.240 22 residues pruned to eliminate duplicates Z: 14 15.337 1.895 0.981 0.623 0.846 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 36 22.712 1.945 0.583 0.651 0.971 0.686 CB 1.116 36 residues pruned to eliminate duplicates Z: 32 26.931 1.920 0.915 0.708 0.935 0.742 CB 1.165 35 residues pruned to eliminate duplicates Z: 23 23.322 1.783 0.939 0.911 0.909 0.545 CB 1.122 23 residues pruned to eliminate duplicates Z: 67 32.527 1.908 0.620 0.702 0.894 0.712 CB 1.206 67 residues pruned to eliminate duplicates Z: 74 35.574 1.895 0.663 0.735 0.918 0.630 CB 1.166 74 residues pruned to eliminate duplicates Z: 17 18.994 1.893 0.810 0.796 0.875 0.750 CB 1.223 17 residues pruned to eliminate duplicates Z: 67 35.180 1.893 0.728 0.692 0.924 0.697 CB 1.201 48 residues pruned to eliminate duplicates Z: 23 25.802 1.821 0.724 0.899 0.955 0.727 CB 1.312 23 residues pruned to eliminate duplicates Z: 52 34.412 1.925 0.613 0.736 0.980 0.706 CB 1.280 52 residues pruned to eliminate duplicates Z: 38 20.511 1.948 0.691 0.621 0.838 0.730 CB 1.090 38 residues pruned to eliminate duplicates Z: 67 34.712 1.926 0.653 0.708 0.924 0.667 CB 1.202 67 residues pruned to eliminate duplicates Z: 31 21.021 1.830 0.720 0.653 1.000 0.567 CB 1.057 31 residues pruned to eliminate duplicates Z: 19 11.286 1.902 0.497 0.585 0.889 0.722 CB 0.969 19 residues pruned to eliminate duplicates Z: 25 14.247 1.855 0.638 0.635 0.917 0.583 CB 0.919 25 residues pruned to eliminate duplicates Z: 70 33.987 1.903 0.585 0.709 0.913 0.609 CB 1.229 70 residues pruned to eliminate duplicates Z: 33 17.418 1.942 0.817 0.641 0.844 0.656 CB 0.906 33 residues pruned to eliminate duplicates Z: 56 34.388 1.936 0.657 0.715 0.964 0.600 CB 1.235 56 residues pruned to eliminate duplicates Z: 67 33.490 1.931 0.606 0.713 0.909 0.727 CB 1.206 67 residues pruned to eliminate duplicates Z: 79 35.238 1.871 0.648 0.686 0.923 0.628 CB 1.182 79 residues pruned to eliminate duplicates Z: 36 21.137 1.949 0.696 0.657 0.886 0.629 CB 1.054 36 residues pruned to eliminate duplicates Z: 63 35.381 1.907 0.753 0.702 0.919 0.742 CB 1.216 63 residues pruned to eliminate duplicates Z: 32 24.394 1.976 0.778 0.697 0.968 0.613 CB 1.077 32 residues pruned to eliminate duplicates Z: 17 14.650 2.061 0.606 0.574 0.938 0.688 CB 1.099 17 residues pruned to eliminate duplicates Z: 31 20.011 1.965 0.502 0.653 0.933 0.667 CB 1.150 31 residues pruned to eliminate duplicates Z: 8 3.710 1.924 0.124 0.277 0.714 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 75 37.696 1.885 0.754 0.708 0.946 0.662 CB 1.159 75 residues pruned to eliminate duplicates Z: 73 35.649 1.856 0.689 0.667 0.972 0.625 CB 1.181 73 residues pruned to eliminate duplicates Z: 16 15.870 1.880 0.620 0.690 0.933 0.733 CB 1.211 20 residues pruned to eliminate duplicates Z: 15 18.539 1.781 0.722 0.737 0.929 0.714 CB 1.407 14 residues pruned to eliminate duplicates Z: 11 15.733 1.831 0.645 0.772 0.900 0.700 CB 1.443 11 residues pruned to eliminate duplicates Z: 15 13.082 1.762 0.536 0.728 0.857 0.786 CB 1.227 15 residues pruned to eliminate duplicates Z: 12 20.704 1.764 0.878 0.815 1.000 0.909 CB 1.433 11 residues pruned to eliminate duplicates Z: 12 18.457 1.763 0.793 0.758 1.000 0.818 CB 1.399 12 residues pruned to eliminate duplicates Z: 11 21.134 1.859 0.839 0.891 1.000 1.000 CB 1.405 12 residues pruned to eliminate duplicates Z: 12 20.764 1.768 0.953 0.826 0.909 0.727 CA 1.505 12 residues pruned to eliminate duplicates Z: 15 17.189 1.795 0.933 0.649 0.857 0.643 CB 1.345 15 residues pruned to eliminate duplicates Z: 17 18.679 1.809 0.739 0.671 0.938 0.688 CB 1.352 17 residues pruned to eliminate duplicates Z: 16 19.335 1.872 0.702 0.712 0.933 0.733 CB 1.385 16 residues pruned to eliminate duplicates Z: 19 15.386 1.817 0.557 0.655 0.889 0.722 CB 1.249 19 residues pruned to eliminate duplicates Z: 13 13.470 1.671 0.530 0.822 0.917 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 40 19.522 1.693 0.609 0.581 0.897 0.538 CB 1.183 41 residues pruned to eliminate duplicates Z: 12 18.560 1.743 0.588 0.911 1.000 0.909 CB 1.432 12 residues pruned to eliminate duplicates Z: 35 24.384 1.770 0.478 0.779 0.941 0.794 CB 1.328 35 residues pruned to eliminate duplicates Z: 24 16.651 1.721 0.556 0.667 0.826 0.696 CB 1.345 24 residues pruned to eliminate duplicates Z: 26 14.237 1.623 0.507 0.643 0.880 0.680 CB 1.157 26 residues pruned to eliminate duplicates Z: 34 24.683 1.757 0.572 0.764 0.909 0.727 CB 1.354 34 residues pruned to eliminate duplicates Z: 63 28.663 1.753 0.522 0.622 0.887 0.694 CB 1.370 62 residues pruned to eliminate duplicates Z: 13 12.729 1.652 0.388 0.745 0.917 0.500 CA 1.404 13 residues pruned to eliminate duplicates Z: 33 18.699 1.697 0.488 0.657 0.875 0.719 CB 1.293 33 residues pruned to eliminate duplicates Z: 38 25.636 1.755 0.505 0.738 0.946 0.784 CB 1.362 38 residues pruned to eliminate duplicates Z: 35 25.812 1.784 0.469 0.765 0.941 0.794 CB 1.418 35 residues pruned to eliminate duplicates Z: 43 24.610 1.702 0.502 0.681 0.929 0.786 CB 1.354 43 residues pruned to eliminate duplicates Z: 41 20.361 1.686 0.573 0.579 0.875 0.575 CB 1.285 41 residues pruned to eliminate duplicates Z: 47 26.308 1.739 0.564 0.660 0.935 0.630 CB 1.316 47 residues pruned to eliminate duplicates Z: 29 22.520 1.750 0.541 0.715 0.964 0.714 CB 1.347 29 residues pruned to eliminate duplicates Z: 36 28.151 1.785 0.608 0.761 0.971 0.686 CB 1.354 36 residues pruned to eliminate duplicates Z: 52 31.899 1.774 0.527 0.737 0.961 0.706 CB 1.388 48 residues pruned to eliminate duplicates Z: 21 26.883 1.859 0.642 0.919 0.950 0.850 CB 1.460 21 residues pruned to eliminate duplicates Z: 105 35.705 1.815 0.548 0.628 0.875 0.596 CB 1.262 105 residues pruned to eliminate duplicates Z: 34 24.774 1.790 0.581 0.730 0.970 0.758 CB 1.277 34 residues pruned to eliminate duplicates Z: 42 26.405 1.734 0.623 0.641 0.927 0.707 CB 1.386 42 residues pruned to eliminate duplicates Z: 42 28.762 1.738 0.621 0.736 0.951 0.683 CB 1.356 42 residues pruned to eliminate duplicates Z: 25 29.251 1.849 0.759 0.816 0.958 0.667 CB 1.456 25 residues pruned to eliminate duplicates Z: 35 25.413 1.779 0.612 0.684 0.971 0.676 CB 1.322 35 residues pruned to eliminate duplicates Z: 27 31.890 1.812 0.879 0.767 1.000 0.923 CB 1.451 27 residues pruned to eliminate duplicates Z: 29 21.982 1.755 0.633 0.699 0.857 0.679 CB 1.411 29 residues pruned to eliminate duplicates Z: 33 19.229 1.718 0.647 0.593 0.875 0.656 CB 1.256 33 residues pruned to eliminate duplicates Z: 45 30.768 1.784 0.821 0.631 0.909 0.682 CB 1.389 45 residues pruned to eliminate duplicates Z: 46 26.458 1.758 0.588 0.644 0.933 0.622 CB 1.323 46 residues pruned to eliminate duplicates Z: 51 26.302 1.683 0.650 0.625 0.900 0.560 CB 1.323 51 residues pruned to eliminate duplicates Z: 37 31.941 1.798 0.677 0.755 0.972 0.722 CB 1.447 37 residues pruned to eliminate duplicates Z: 45 22.181 1.675 0.663 0.491 0.909 0.523 CB 1.333 45 residues pruned to eliminate duplicates Z: 41 31.265 1.829 0.687 0.774 0.950 0.725 CB 1.324 41 residues pruned to eliminate duplicates Z: 17 9.846 1.760 0.046 0.659 0.875 0.688 CB 1.318 17 residues pruned to eliminate duplicates Z: 35 24.412 1.783 0.622 0.669 0.912 0.588 CB 1.358 35 residues pruned to eliminate duplicates Z: 90 31.379 1.790 0.483 0.602 0.854 0.494 CB 1.333 68 residues pruned to eliminate duplicates Z: 13 14.899 1.797 0.151 0.930 1.000 0.917 CB 1.454 13 residues pruned to eliminate duplicates Z: 11 11.401 1.503 0.557 0.857 1.000 0.800 CB 1.136 11 residues pruned to eliminate duplicates Z: 14 11.594 1.691 0.343 0.609 1.000 0.769 CB 1.277 14 residues pruned to eliminate duplicates Z: 14 18.631 1.857 0.518 0.794 1.000 0.615 CB 1.416 16 residues pruned to eliminate duplicates Z: 13 16.246 1.856 0.497 0.898 0.917 0.750 CB 1.318 13 residues pruned to eliminate duplicates Z: 12 20.389 1.867 0.681 0.907 1.000 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 13.552 1.866 0.650 0.723 0.800 0.600 CB 1.422 11 residues pruned to eliminate duplicates Z: 14 20.043 1.810 0.865 0.902 0.923 0.769 CB 1.273 13 residues pruned to eliminate duplicates Z: 15 17.618 1.773 0.484 0.900 0.929 0.643 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 19.114 1.719 0.724 0.914 1.000 0.846 CB 1.266 14 residues pruned to eliminate duplicates Z: 12 14.421 1.954 0.628 0.714 0.818 0.818 CB 1.376 20 residues pruned to eliminate duplicates Z: 12 14.464 1.893 0.814 0.790 0.909 0.727 CB 1.083 12 residues pruned to eliminate duplicates Z: 11 13.651 1.884 0.644 0.854 0.900 0.700 CB 1.143 11 residues pruned to eliminate duplicates Z: 29 23.994 1.884 0.749 0.705 0.893 0.643 CB 1.280 29 residues pruned to eliminate duplicates Z: 15 13.809 1.948 0.740 0.519 0.786 0.714 CB 1.360 10 residues pruned to eliminate duplicates Z: 11 22.005 1.901 0.978 0.879 1.000 0.800 CB 1.342 11 residues pruned to eliminate duplicates Z: 34 19.873 1.871 0.546 0.588 0.909 0.636 CB 1.209 34 residues pruned to eliminate duplicates Z: 16 14.855 1.875 0.725 0.524 0.933 0.467 CB 1.241 16 residues pruned to eliminate duplicates Z: 41 16.076 1.842 0.504 0.547 0.825 0.375 CB 1.063 41 residues pruned to eliminate duplicates Z: 29 20.439 1.908 0.528 0.726 0.929 0.750 CB 1.164 29 residues pruned to eliminate duplicates Z: 35 18.814 1.890 0.415 0.706 0.882 0.676 CB 1.134 35 residues pruned to eliminate duplicates Z: 11 11.094 1.823 0.696 0.361 1.000 0.300 N 1.318 11 residues pruned to eliminate duplicates Z: 22 30.392 1.957 0.811 0.777 0.952 0.762 CB 1.539 22 residues pruned to eliminate duplicates Z: 24 19.344 1.776 0.724 0.657 0.826 0.783 CB 1.378 24 residues pruned to eliminate duplicates Z: 26 22.656 1.851 0.805 0.630 0.920 0.520 CB 1.304 26 residues pruned to eliminate duplicates Z: 21 24.432 1.879 0.716 0.693 0.950 0.650 CB 1.496 21 residues pruned to eliminate duplicates Z: 15 18.743 1.851 0.816 0.693 1.000 0.714 CB 1.249 15 residues pruned to eliminate duplicates Z: 21 23.239 1.875 0.818 0.646 0.850 0.550 CB 1.564 21 residues pruned to eliminate duplicates Z: 33 26.344 1.786 0.703 0.641 0.938 0.750 CB 1.431 33 residues pruned to eliminate duplicates Z: 13 22.469 1.799 0.759 0.876 1.000 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 16 21.860 1.812 0.882 0.624 0.933 0.400 O 1.577 16 residues pruned to eliminate duplicates Z: 20 15.411 1.780 0.716 0.540 0.842 0.579 CB 1.322 20 residues pruned to eliminate duplicates Z: 22 17.666 1.822 0.778 0.606 0.810 0.381 CB 1.329 22 residues pruned to eliminate duplicates Z: 14 14.156 1.862 0.649 0.642 0.769 0.538 CB 1.455 14 residues pruned to eliminate duplicates Z: 29 20.903 1.856 0.676 0.664 0.821 0.536 CB 1.328 29 residues pruned to eliminate duplicates Z: 22 19.987 1.858 0.733 0.643 0.857 0.524 CB 1.383 22 residues pruned to eliminate duplicates Z: 29 18.587 1.780 0.784 0.550 0.857 0.536 CB 1.229 29 residues pruned to eliminate duplicates Z: 29 20.128 1.822 0.647 0.674 0.857 0.536 CB 1.260 29 residues pruned to eliminate duplicates Z: 27 24.018 1.848 0.793 0.721 0.923 0.654 CB 1.261 27 residues pruned to eliminate duplicates Z: 11 16.949 1.914 0.906 0.723 0.800 0.100 CA 1.502 11 residues pruned to eliminate duplicates Z: 26 18.007 1.823 0.716 0.621 0.880 0.360 CB 1.167 26 residues pruned to eliminate duplicates Z: 14 18.514 1.843 1.002 0.822 0.923 0.385 CB 1.140 14 residues pruned to eliminate duplicates Z: 27 22.502 1.843 0.838 0.753 0.885 0.385 CB 1.176 27 residues pruned to eliminate duplicates Z: 24 24.901 1.920 0.860 0.764 0.870 0.435 CB 1.322 24 residues pruned to eliminate duplicates Z: 24 20.869 1.868 0.845 0.739 0.870 0.478 CB 1.173 24 residues pruned to eliminate duplicates Z: 21 19.148 1.866 0.696 0.842 0.850 0.750 CB 1.186 21 residues pruned to eliminate duplicates Z: 9 8.141 1.808 0.422 0.636 0.875 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 32 28.956 1.878 0.920 0.771 0.903 0.516 CB 1.257 32 residues pruned to eliminate duplicates Z: 32 21.564 1.820 0.722 0.717 0.871 0.677 CB 1.166 31 residues pruned to eliminate duplicates Z: 20 22.711 1.828 0.864 0.885 0.947 0.684 CB 1.165 20 residues pruned to eliminate duplicates Z: 20 24.735 1.887 1.019 0.826 0.947 0.684 CB 1.185 20 residues pruned to eliminate duplicates Z: 19 24.003 1.841 1.074 0.906 0.944 0.556 CB 1.116 19 residues pruned to eliminate duplicates Z: 54 28.629 1.798 0.760 0.652 0.925 0.509 CB 1.167 54 residues pruned to eliminate duplicates Z: 66 35.204 1.869 0.765 0.685 0.908 0.538 CB 1.231 66 residues pruned to eliminate duplicates Z: 53 28.745 1.790 0.722 0.724 0.904 0.596 CB 1.169 53 residues pruned to eliminate duplicates Z: 45 24.728 1.822 0.687 0.680 0.864 0.636 CB 1.190 45 residues pruned to eliminate duplicates Z: 16 10.099 1.745 0.789 0.650 0.867 0.667 CB 0.838 16 residues pruned to eliminate duplicates Z: 8 4.854 1.603 0.446 0.407 0.857 0.429 CB 1.018 8 residues pruned to eliminate duplicates Z: 8 5.982 1.662 0.484 0.465 0.857 0.429 CB 1.108 8 residues pruned to eliminate duplicates Z: 28 14.624 1.784 0.557 0.485 0.889 0.630 CB 1.158 28 residues pruned to eliminate duplicates Z: 41 18.689 1.860 0.536 0.501 0.800 0.625 CB 1.292 41 residues pruned to eliminate duplicates Z: 46 24.297 1.839 0.696 0.628 0.867 0.578 CB 1.188 46 residues pruned to eliminate duplicates Z: 13 9.824 1.794 0.421 0.657 0.917 0.667 CB 1.050 13 residues pruned to eliminate duplicates Z: 28 13.246 1.739 0.691 0.642 0.741 0.593 CB 1.026 28 residues pruned to eliminate duplicates Z: 14 8.252 1.713 0.473 0.607 0.846 0.462 CB 0.968 14 residues pruned to eliminate duplicates Z: 32 17.578 1.878 0.442 0.574 0.871 0.484 CB 1.247 32 residues pruned to eliminate duplicates Z: 42 21.787 1.830 0.597 0.557 0.854 0.561 CB 1.291 42 residues pruned to eliminate duplicates Z: 31 17.089 1.761 0.539 0.537 0.867 0.500 CB 1.281 31 residues pruned to eliminate duplicates Z: 67 34.219 1.854 0.764 0.691 0.894 0.621 CB 1.210 67 residues pruned to eliminate duplicates Z: 54 31.182 1.865 0.740 0.679 0.906 0.547 CB 1.235 54 residues pruned to eliminate duplicates Z: 25 15.707 1.783 0.584 0.534 0.833 0.417 CB 1.317 25 residues pruned to eliminate duplicates Z: 30 21.711 1.883 0.619 0.651 0.897 0.586 CB 1.282 30 residues pruned to eliminate duplicates Z: 21 21.411 1.960 0.709 0.617 0.900 0.600 CB 1.422 21 residues pruned to eliminate duplicates Z: 26 17.525 1.924 0.547 0.473 0.840 0.560 CB 1.441 26 residues pruned to eliminate duplicates Z: 22 8.264 1.760 0.537 0.431 0.667 0.333 CB 1.074 22 residues pruned to eliminate duplicates Z: 44 25.418 1.838 0.777 0.667 0.860 0.512 CB 1.181 44 residues pruned to eliminate duplicates Z: 51 28.379 1.862 0.760 0.682 0.840 0.500 CB 1.234 51 residues pruned to eliminate duplicates Z: 45 21.578 1.857 0.528 0.551 0.864 0.523 CB 1.263 45 residues pruned to eliminate duplicates Z: 14 21.224 2.015 0.740 0.689 1.000 0.769 CB 1.412 14 residues pruned to eliminate duplicates Z: 39 22.174 1.891 0.499 0.550 0.921 0.526 CB 1.312 39 residues pruned to eliminate duplicates Z: 52 22.530 1.829 0.576 0.572 0.863 0.569 CB 1.183 52 residues pruned to eliminate duplicates Z: 21 16.630 1.924 0.539 0.520 0.800 0.650 CB 1.539 21 residues pruned to eliminate duplicates Z: 33 20.866 1.881 0.526 0.580 0.875 0.656 CB 1.359 33 residues pruned to eliminate duplicates Z: 33 21.283 1.889 0.614 0.574 0.875 0.719 CB 1.313 33 residues pruned to eliminate duplicates Z: 54 26.703 1.844 0.723 0.625 0.868 0.679 CB 1.181 54 residues pruned to eliminate duplicates Z: 17 19.437 1.889 0.724 0.603 0.938 0.625 CB 1.443 17 residues pruned to eliminate duplicates Z: 19 27.296 1.946 0.946 0.642 1.000 0.667 CB 1.488 19 residues pruned to eliminate duplicates Z: 16 21.753 1.854 0.891 0.680 1.000 0.533 CB 1.358 16 residues pruned to eliminate duplicates Z: 15 19.341 1.813 0.811 0.771 1.000 0.786 CB 1.239 15 residues pruned to eliminate duplicates Z: 40 27.706 1.840 0.772 0.639 0.923 0.641 CB 1.294 40 residues pruned to eliminate duplicates Z: 13 14.464 1.885 0.855 0.610 0.833 0.750 CB 1.291 13 residues pruned to eliminate duplicates Z: 47 21.522 1.831 0.670 0.574 0.848 0.522 CB 1.140 47 residues pruned to eliminate duplicates Z: 16 20.239 1.849 0.724 0.714 1.000 0.533 N 1.350 16 residues pruned to eliminate duplicates Z: 12 15.239 1.889 0.794 0.665 0.909 0.818 CB 1.280 12 residues pruned to eliminate duplicates Z: 28 26.088 1.906 0.870 0.715 0.926 0.593 CB 1.252 28 residues pruned to eliminate duplicates Z: 42 23.800 1.859 0.600 0.628 0.927 0.585 CB 1.195 42 residues pruned to eliminate duplicates Z: 15 15.471 1.815 0.957 0.596 1.000 0.357 CB 1.062 15 residues pruned to eliminate duplicates Z: 36 17.694 1.840 0.403 0.631 0.857 0.657 CB 1.196 36 residues pruned to eliminate duplicates Z: 32 24.032 1.885 0.723 0.643 0.935 0.645 CB 1.243 32 residues pruned to eliminate duplicates Z: 60 27.885 1.879 0.581 0.580 0.847 0.525 CB 1.335 67 residues pruned to eliminate duplicates 6 1.312 1.608 0.133 0.437 0.400 0.000 CB 0.859 ? Z: 11 3.902 1.647 0.397 0.544 0.900 0.400 CB 0.571 Z: 17 14.444 1.758 0.484 0.719 0.938 0.750 CB 1.211 17 residues pruned to eliminate duplicates Z: 19 13.899 1.767 0.512 0.483 0.944 0.611 CB 1.321 13 residues pruned to eliminate duplicates Z: 15 19.552 1.829 0.557 0.758 1.000 0.857 CB 1.458 15 residues pruned to eliminate duplicates Z: 16 17.832 1.833 0.526 0.666 1.000 0.733 CB 1.412 16 residues pruned to eliminate duplicates Z: 16 15.447 1.788 0.593 0.693 1.000 0.800 CB 1.173 16 residues pruned to eliminate duplicates Z: 13 11.422 1.703 0.472 0.537 1.000 0.750 N 1.268 13 residues pruned to eliminate duplicates Z: 16 22.386 1.827 0.775 0.783 1.000 0.800 CB 1.389 16 residues pruned to eliminate duplicates Z: 15 15.153 1.746 0.428 0.816 0.929 0.857 CB 1.330 15 residues pruned to eliminate duplicates Z: 15 14.137 1.829 0.343 0.785 1.000 0.929 CB 1.197 15 residues pruned to eliminate duplicates Z: 15 17.733 1.856 0.643 0.760 0.929 0.714 CB 1.328 15 residues pruned to eliminate duplicates Z: 18 16.211 1.831 0.657 0.579 0.882 0.647 CB 1.361 18 residues pruned to eliminate duplicates Z: 17 19.009 1.648 0.920 0.696 1.000 0.625 CB 1.257 17 residues pruned to eliminate duplicates Z: 34 23.028 1.857 0.800 0.627 0.909 0.667 CB 1.170 35 residues pruned to eliminate duplicates Z: 14 19.318 1.862 0.552 0.824 1.000 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 18 15.058 1.837 0.597 0.622 0.941 0.765 CB 1.179 18 residues pruned to eliminate duplicates Z: 20 16.319 1.783 0.408 0.635 1.000 0.789 CB 1.315 20 residues pruned to eliminate duplicates Z: 19 19.105 1.788 0.657 0.675 1.000 0.778 CB 1.293 19 residues pruned to eliminate duplicates Z: 20 16.783 1.745 0.579 0.644 1.000 0.737 CB 1.221 20 residues pruned to eliminate duplicates Z: 21 16.849 1.782 0.504 0.670 0.950 0.750 CB 1.265 21 residues pruned to eliminate duplicates 354 residues left after pruning, divided into chains as follows: A: 49 B: 91 C: 86 D: 128 CC for partial structure against native data = 39.76 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.514, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.749 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.746, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.747, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.749, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1363 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 348 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 21.023 1.928 0.751 0.836 1.000 0.889 CB 1.554 B: 11 22.927 1.842 0.742 0.878 1.000 1.000 N 1.640 10 residues pruned to eliminate duplicates C: 23 19.562 1.782 0.550 0.879 0.955 0.727 CB 1.147 D: 12 19.280 1.913 0.763 0.868 0.909 0.818 CB 1.386 E: 12 20.542 1.881 0.746 0.764 1.000 0.727 CB 1.492 12 residues pruned to eliminate duplicates F: 18 24.207 1.878 0.643 0.887 0.941 0.824 CB 1.457 G: 10 17.156 1.936 0.645 0.895 1.000 0.778 CB 1.287 H: 8 12.632 2.083 0.314 0.850 1.000 0.857 CB 1.292 I: 14 17.617 1.779 0.490 0.874 0.846 0.846 N 1.585 J: 12 24.073 1.923 0.759 0.856 1.000 0.727 CB 1.582 K: 12 4.787 1.636 0.422 0.344 0.636 0.364 CB 1.155 L: 10 14.456 1.883 0.683 0.854 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates M: 15 15.466 1.778 0.300 0.906 0.929 0.571 CB 1.370 N: 10 19.129 1.850 0.779 0.888 1.000 0.556 N 1.396 10 residues pruned to eliminate duplicates O: 13 10.921 1.991 0.221 0.778 0.917 0.833 CB 1.107 P: 12 16.797 1.828 0.696 0.784 0.909 0.818 N 1.400 Q: 10 12.602 1.836 0.462 0.759 0.889 0.444 CB 1.398 10 residues pruned to eliminate duplicates R: 15 20.949 1.778 0.670 0.775 0.929 0.643 CB 1.592 11 residues pruned to eliminate duplicates S: 13 16.462 1.725 0.690 0.826 1.000 0.750 CB 1.229 T: 11 20.716 1.884 0.616 0.876 1.000 0.900 CB 1.563 11 residues pruned to eliminate duplicates U: 13 17.925 1.828 0.414 0.865 1.000 0.667 CB 1.467 14 residues pruned to eliminate duplicates V: 21 32.289 1.843 1.070 0.923 0.950 0.600 CB 1.400 W: 21 28.760 1.850 0.704 0.902 1.000 0.750 CB 1.456 18 residues pruned to eliminate duplicates X: 20 24.608 1.834 0.890 0.898 1.000 0.737 CB 1.165 22 residues pruned to eliminate duplicates Y: 7 8.610 1.700 0.589 0.800 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 21 26.541 1.868 0.592 0.877 0.950 0.650 CB 1.525 21 residues pruned to eliminate duplicates Z: 22 32.948 1.837 0.882 0.899 1.000 0.714 N 1.487 22 residues pruned to eliminate duplicates Z: 13 20.295 1.808 0.522 0.912 1.000 0.917 CB 1.508 13 residues pruned to eliminate duplicates Z: 8 13.126 2.013 0.580 0.870 1.000 1.000 CB 1.138 8 residues pruned to eliminate duplicates Z: 8 13.958 2.099 0.227 0.859 1.000 1.000 CB 1.507 8 residues pruned to eliminate duplicates Z: 13 17.935 1.860 0.591 0.874 1.000 0.750 CB 1.274 Z: 21 20.782 1.740 1.068 0.952 0.950 0.800 CB 0.936 9 residues pruned to eliminate duplicates Z: 22 24.137 1.785 0.925 0.900 1.000 0.619 CB 1.094 21 residues pruned to eliminate duplicates Z: 16 12.670 1.973 0.483 0.729 0.933 0.800 CB 0.975 16 residues pruned to eliminate duplicates Z: 12 28.751 1.970 0.847 0.916 1.000 1.000 CB 1.682 12 residues pruned to eliminate duplicates Z: 12 16.585 1.795 0.297 0.883 1.000 0.818 CB 1.553 11 residues pruned to eliminate duplicates Z: 16 17.039 1.734 0.593 0.900 1.000 0.733 CB 1.137 15 residues pruned to eliminate duplicates Z: 12 14.189 1.842 0.231 0.887 1.000 0.909 CB 1.360 12 residues pruned to eliminate duplicates Z: 15 19.200 1.806 0.649 0.850 1.000 0.857 CB 1.277 13 residues pruned to eliminate duplicates Z: 14 12.094 1.775 0.411 0.889 0.846 0.769 CB 1.139 14 residues pruned to eliminate duplicates Z: 20 11.585 1.799 0.382 0.483 0.789 0.368 CB 1.377 Z: 22 26.666 1.815 0.744 0.906 0.857 0.762 CB 1.526 22 residues pruned to eliminate duplicates Z: 22 25.966 1.844 0.825 0.903 0.952 0.762 CB 1.260 23 residues pruned to eliminate duplicates Z: 11 15.014 1.847 0.677 0.888 0.900 0.900 CB 1.227 11 residues pruned to eliminate duplicates Z: 8 9.638 1.809 0.458 0.854 0.714 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 19 25.567 1.890 0.547 0.939 1.000 0.833 CB 1.432 19 residues pruned to eliminate duplicates Z: 15 14.084 1.869 0.465 0.841 0.929 0.786 CB 1.104 11 residues pruned to eliminate duplicates Z: 13 16.721 1.848 0.351 0.915 1.000 0.750 CB 1.366 13 residues pruned to eliminate duplicates Z: 7 11.572 1.848 0.744 0.854 1.000 1.000 CB 1.083 Z: 23 21.562 1.774 0.536 0.899 0.955 0.864 CB 1.263 22 residues pruned to eliminate duplicates Z: 14 16.260 1.788 0.350 0.927 1.000 0.846 CB 1.310 15 residues pruned to eliminate duplicates Z: 8 8.946 1.774 0.176 0.830 0.857 0.714 CB 1.422 9 residues pruned to eliminate duplicates Z: 22 27.949 1.779 0.576 0.903 1.000 0.810 N 1.551 22 residues pruned to eliminate duplicates Z: 7 2.909 1.750 0.918 0.888 1.000 0.833 CB 0.255 Z: 21 26.224 1.834 0.592 0.909 0.950 0.600 N 1.500 21 residues pruned to eliminate duplicates Z: 7 2.479 1.693 0.653 0.845 1.000 0.667 CB 0.269 Z: 19 24.077 1.866 0.715 0.912 0.944 0.611 CB 1.330 19 residues pruned to eliminate duplicates Z: 14 13.894 1.802 0.249 0.899 0.923 0.923 CB 1.326 14 residues pruned to eliminate duplicates Z: 19 24.143 1.879 0.446 0.929 1.000 0.889 CB 1.466 19 residues pruned to eliminate duplicates Z: 13 15.231 1.754 1.004 0.725 0.833 0.583 CB 1.225 11 residues pruned to eliminate duplicates Z: 8 2.794 1.769 -0.024 0.805 1.000 0.571 CB 0.469 Z: 14 13.596 1.819 0.292 0.817 1.000 0.692 CB 1.218 13 residues pruned to eliminate duplicates Z: 14 5.524 1.564 0.858 0.300 0.692 0.462 CB 0.952 14 residues pruned to eliminate duplicates Z: 13 18.654 1.860 0.551 0.900 1.000 1.000 CB 1.334 13 residues pruned to eliminate duplicates Z: 13 14.852 1.833 0.276 0.882 1.000 0.667 CB 1.326 12 residues pruned to eliminate duplicates Z: 13 21.197 1.879 0.730 0.931 1.000 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 13 16.519 1.818 0.281 0.895 1.000 0.833 CB 1.468 13 residues pruned to eliminate duplicates Z: 17 15.121 1.897 0.309 0.864 1.000 0.812 CB 1.116 15 residues pruned to eliminate duplicates Z: 20 27.099 1.848 0.696 0.872 0.947 0.737 CB 1.527 20 residues pruned to eliminate duplicates Z: 13 18.957 1.802 0.875 0.827 0.917 0.750 CB 1.331 13 residues pruned to eliminate duplicates Z: 14 17.274 1.746 0.450 0.835 0.923 0.769 CA 1.536 14 residues pruned to eliminate duplicates Z: 11 15.352 1.886 0.817 0.882 1.000 0.800 CB 1.026 25 residues pruned to eliminate duplicates Z: 15 13.651 1.734 0.270 0.873 0.929 0.643 CB 1.299 15 residues pruned to eliminate duplicates Z: 13 24.349 1.929 0.617 0.876 1.000 0.917 CB 1.638 13 residues pruned to eliminate duplicates Z: 12 20.806 1.922 0.850 0.880 1.000 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 22 28.698 1.832 0.740 0.862 0.952 0.667 N 1.514 22 residues pruned to eliminate duplicates Z: 11 10.954 1.842 0.370 0.764 0.800 0.600 CB 1.357 11 residues pruned to eliminate duplicates Z: 18 32.211 1.864 0.894 0.912 1.000 0.824 CB 1.566 18 residues pruned to eliminate duplicates Z: 14 21.257 1.845 0.574 0.847 1.000 0.846 CB 1.507 13 residues pruned to eliminate duplicates Z: 21 24.077 1.847 0.669 0.859 0.950 0.850 CB 1.353 21 residues pruned to eliminate duplicates Z: 9 17.228 1.801 0.752 0.794 1.000 0.500 N 1.491 9 residues pruned to eliminate duplicates Z: 8 10.371 1.734 0.712 0.732 0.857 0.571 CB 1.250 Z: 13 13.040 1.711 0.649 0.670 0.917 0.333 CB 1.244 13 residues pruned to eliminate duplicates Z: 8 11.214 2.055 0.157 0.814 1.000 0.571 CB 1.356 8 residues pruned to eliminate duplicates Z: 6 9.442 1.736 0.482 0.830 1.000 0.800 CB 1.234 Z: 13 19.691 1.932 0.888 0.768 0.917 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 13 21.649 1.865 0.733 0.857 0.917 0.917 CB 1.554 13 residues pruned to eliminate duplicates Z: 6 3.605 1.805 0.833 0.813 1.000 0.600 CB 0.371 7 residues pruned to eliminate duplicates Z: 22 22.683 1.738 0.521 0.876 0.952 0.619 CB 1.429 22 residues pruned to eliminate duplicates Z: 11 13.736 1.852 0.490 0.861 1.000 0.900 CB 1.157 11 residues pruned to eliminate duplicates Z: 20 24.636 1.834 0.531 0.900 1.000 0.842 CB 1.438 21 residues pruned to eliminate duplicates Z: 12 13.838 1.734 0.491 0.868 1.000 0.727 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 5.788 1.677 0.694 0.850 1.000 0.800 CB 0.477 7 residues pruned to eliminate duplicates Z: 7 10.001 1.997 1.032 0.897 1.000 1.000 CB 0.721 7 residues pruned to eliminate duplicates Z: 19 18.302 1.736 0.629 0.856 0.944 0.833 CB 1.192 19 residues pruned to eliminate duplicates Z: 13 21.055 1.784 0.952 0.779 1.000 0.833 N 1.365 Z: 10 14.868 1.723 1.069 0.849 0.889 0.667 CB 1.159 8 residues pruned to eliminate duplicates Z: 11 15.228 1.933 0.865 0.809 0.900 0.600 CB 1.134 11 residues pruned to eliminate duplicates Z: 9 7.853 1.966 -0.084 0.755 1.000 0.500 CB 1.228 9 residues pruned to eliminate duplicates Z: 14 6.521 1.615 0.512 0.339 0.846 0.538 CB 1.043 14 residues pruned to eliminate duplicates Z: 17 13.536 1.781 0.505 0.818 0.938 0.812 CB 1.022 16 residues pruned to eliminate duplicates Z: 14 20.924 1.769 0.868 0.879 1.000 0.846 CB 1.273 14 residues pruned to eliminate duplicates Z: 15 13.442 1.642 0.487 0.830 0.929 0.643 CB 1.192 15 residues pruned to eliminate duplicates Z: 14 19.083 1.806 0.629 0.881 0.923 0.846 CB 1.411 14 residues pruned to eliminate duplicates Z: 9 16.391 1.826 0.802 0.835 1.000 0.750 CB 1.319 7 residues pruned to eliminate duplicates Z: 22 30.367 1.824 0.845 0.895 0.952 0.667 CB 1.483 21 residues pruned to eliminate duplicates Z: 11 12.352 1.721 1.128 0.817 0.800 0.600 CB 1.012 10 residues pruned to eliminate duplicates Z: 22 10.968 1.734 0.494 0.481 0.714 0.429 CB 1.319 Z: 18 12.405 1.710 0.403 0.629 0.882 0.529 CB 1.258 21 residues pruned to eliminate duplicates Z: 22 24.110 1.760 0.824 0.899 1.000 0.810 CB 1.171 22 residues pruned to eliminate duplicates Z: 19 26.320 1.846 0.788 0.918 1.000 0.778 CB 1.325 19 residues pruned to eliminate duplicates Z: 23 28.626 1.751 0.796 0.882 1.000 0.682 CB 1.404 23 residues pruned to eliminate duplicates Z: 14 18.183 1.712 0.785 0.816 0.923 0.769 N 1.359 14 residues pruned to eliminate duplicates Z: 10 12.525 1.916 0.357 0.820 0.889 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 13 15.046 1.828 0.253 0.914 1.000 0.917 CB 1.341 13 residues pruned to eliminate duplicates Z: 21 26.529 1.882 0.485 0.931 1.000 0.900 CB 1.483 21 residues pruned to eliminate duplicates Z: 11 16.936 1.827 0.827 0.881 0.900 0.900 CB 1.290 11 residues pruned to eliminate duplicates Z: 13 19.203 1.866 0.778 0.838 0.917 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 21 26.212 1.823 0.680 0.920 0.950 0.800 CB 1.418 21 residues pruned to eliminate duplicates Z: 11 16.017 1.810 0.558 0.851 1.000 0.700 CB 1.329 11 residues pruned to eliminate duplicates Z: 14 13.886 1.812 0.479 0.791 1.000 0.769 CB 1.113 14 residues pruned to eliminate duplicates Z: 14 17.757 1.743 0.557 0.858 0.923 0.692 CB 1.448 14 residues pruned to eliminate duplicates Z: 10 12.908 1.553 0.480 0.878 1.000 0.889 CB 1.359 Z: 15 12.229 1.634 0.415 0.756 1.000 0.714 CB 1.126 15 residues pruned to eliminate duplicates Z: 11 13.589 1.864 0.326 0.913 1.000 0.800 CB 1.231 10 residues pruned to eliminate duplicates Z: 12 14.567 1.865 0.375 0.856 0.818 0.818 CB 1.543 12 residues pruned to eliminate duplicates Z: 20 18.201 1.788 0.296 0.909 1.000 0.737 CB 1.279 20 residues pruned to eliminate duplicates Z: 12 17.650 1.623 0.733 0.902 1.000 0.909 N 1.349 Z: 15 9.504 1.565 0.573 0.773 0.714 0.500 CB 1.135 15 residues pruned to eliminate duplicates Z: 23 22.906 1.774 0.828 0.896 0.955 0.682 CB 1.131 23 residues pruned to eliminate duplicates Z: 8 5.799 1.683 0.985 0.913 1.000 1.000 CB 0.464 Z: 23 17.982 1.760 0.385 0.890 0.955 0.955 CB 1.186 23 residues pruned to eliminate duplicates Z: 6 4.236 1.699 -0.001 0.860 1.000 1.000 CB 0.820 Z: 14 19.427 1.828 0.661 0.843 1.000 0.846 CB 1.322 15 residues pruned to eliminate duplicates Z: 14 22.173 1.793 0.752 0.890 1.000 0.923 CB 1.409 14 residues pruned to eliminate duplicates Z: 8 2.971 1.365 0.131 0.260 0.857 0.286 C 1.117 Z: 13 15.291 1.852 0.691 0.842 1.000 0.667 CB 1.050 16 residues pruned to eliminate duplicates Z: 7 4.985 1.783 0.378 0.408 0.833 0.667 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 3.729 1.791 0.325 0.233 0.833 0.333 CB 1.050 Z: 14 26.778 1.887 0.840 0.892 1.000 0.923 CB 1.537 13 residues pruned to eliminate duplicates Z: 21 24.006 1.781 0.429 0.909 1.000 0.900 CB 1.497 21 residues pruned to eliminate duplicates Z: 19 33.367 1.888 0.957 0.935 1.000 0.778 CB 1.484 20 residues pruned to eliminate duplicates Z: 26 22.896 1.774 0.694 0.724 0.920 0.600 CB 1.353 26 residues pruned to eliminate duplicates Z: 13 17.215 1.818 0.665 0.612 1.000 0.667 CB 1.476 13 residues pruned to eliminate duplicates Z: 7 5.925 1.522 0.493 0.796 1.000 0.667 N 0.822 Z: 12 16.712 1.852 0.375 0.922 0.909 0.909 CB 1.531 12 residues pruned to eliminate duplicates Z: 7 3.071 1.485 0.802 0.243 0.667 0.667 CB 0.947 Z: 17 14.367 1.789 0.442 0.660 0.938 0.625 CB 1.281 18 residues pruned to eliminate duplicates Z: 6 2.445 1.611 0.223 0.458 0.600 0.600 CB 0.966 Z: 16 12.590 1.748 0.441 0.819 1.000 0.667 CB 0.978 13 residues pruned to eliminate duplicates Z: 12 10.747 1.685 0.285 0.874 1.000 0.636 CB 1.090 12 residues pruned to eliminate duplicates Z: 7 5.920 1.461 0.314 0.716 1.000 0.333 CA 1.035 Z: 12 18.333 1.807 0.711 0.865 0.909 0.636 CB 1.441 12 residues pruned to eliminate duplicates 6 1.584 1.163 0.352 0.492 0.800 0.800 CB 0.568 ? Z: 21 19.556 1.835 0.602 0.830 0.800 0.700 CB 1.398 21 residues pruned to eliminate duplicates Z: 20 20.690 1.774 0.866 0.897 0.895 0.684 CB 1.147 20 residues pruned to eliminate duplicates Z: 21 25.703 1.831 0.428 0.929 0.950 0.950 O 1.619 21 residues pruned to eliminate duplicates Z: 8 5.442 1.457 0.135 0.762 0.857 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 10 6.457 1.594 0.594 0.808 1.000 0.667 CB 0.648 10 residues pruned to eliminate duplicates Z: 25 15.017 1.803 0.585 0.583 0.833 0.625 CB 1.189 23 residues pruned to eliminate duplicates Z: 14 17.715 1.765 0.658 0.847 1.000 0.846 CB 1.247 14 residues pruned to eliminate duplicates Z: 12 13.851 1.597 0.687 0.829 1.000 0.727 CB 1.167 12 residues pruned to eliminate duplicates 6 1.830 1.171 0.503 0.295 0.800 0.800 CA 0.732 ? Z: 13 15.157 1.760 0.514 0.815 0.917 0.833 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 6.509 1.507 0.496 0.458 0.818 0.545 CB 1.110 7 residues pruned to eliminate duplicates Z: 21 22.812 1.814 0.900 0.924 1.000 0.900 CB 1.039 21 residues pruned to eliminate duplicates Z: 14 19.509 1.787 0.632 0.848 1.000 0.846 CB 1.377 14 residues pruned to eliminate duplicates Z: 8 8.904 1.541 0.440 0.823 1.000 1.000 CB 1.146 8 residues pruned to eliminate duplicates Z: 12 12.999 1.612 0.290 0.829 1.000 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 16 18.420 1.735 0.354 0.805 1.000 0.800 CB 1.552 14 residues pruned to eliminate duplicates Z: 9 8.814 1.763 0.100 0.667 1.000 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 21 10.740 1.910 0.369 0.541 0.850 0.650 CB 1.038 17 residues pruned to eliminate duplicates Z: 8 11.205 1.635 0.487 0.894 1.000 0.857 CB 1.250 8 residues pruned to eliminate duplicates Z: 13 22.207 1.904 0.699 0.807 1.000 0.833 CB 1.517 11 residues pruned to eliminate duplicates Z: 19 13.690 1.785 0.433 0.901 0.944 0.833 CB 0.953 19 residues pruned to eliminate duplicates Z: 6 3.038 1.553 -0.109 0.603 0.800 0.400 N 1.114 6 residues pruned to eliminate duplicates Z: 13 13.772 1.770 0.795 0.827 0.917 0.667 CB 1.029 13 residues pruned to eliminate duplicates Z: 11 8.034 1.822 0.307 0.495 0.900 0.700 CB 1.191 6 residues pruned to eliminate duplicates 7 1.637 1.175 0.582 0.272 0.833 0.333 N 0.559 ? Z: 6 7.419 2.114 -0.154 0.853 1.000 1.000 CB 1.371 8 residues pruned to eliminate duplicates Z: 17 14.584 1.876 0.533 0.881 1.000 0.750 CB 0.918 17 residues pruned to eliminate duplicates Z: 16 5.624 1.590 0.510 0.330 0.867 0.667 CB 0.841 22 residues pruned to eliminate duplicates Z: 15 22.032 1.747 0.918 0.777 1.000 0.429 CA 1.375 15 residues pruned to eliminate duplicates Z: 13 19.420 1.825 0.627 0.871 0.917 0.750 CB 1.503 12 residues pruned to eliminate duplicates Z: 11 11.150 1.820 0.291 0.638 1.000 0.800 CA 1.318 11 residues pruned to eliminate duplicates Z: 6 3.459 1.607 0.152 0.648 1.000 0.800 CB 0.727 Z: 16 10.346 1.502 0.479 0.670 0.933 0.667 CB 1.101 14 residues pruned to eliminate duplicates Z: 16 13.085 1.641 0.557 0.795 0.800 0.667 CB 1.276 16 residues pruned to eliminate duplicates Z: 22 25.375 1.841 0.885 0.899 0.952 0.571 CB 1.197 22 residues pruned to eliminate duplicates Z: 19 19.864 1.836 0.360 0.935 0.944 0.944 CB 1.383 19 residues pruned to eliminate duplicates Z: 16 17.581 1.822 0.350 0.783 1.000 0.800 CB 1.439 15 residues pruned to eliminate duplicates Z: 8 10.136 1.726 0.457 0.751 1.000 0.714 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 14.807 1.732 0.685 0.870 1.000 0.889 CB 1.235 10 residues pruned to eliminate duplicates Z: 7 4.587 1.793 -0.094 0.530 0.833 0.333 CA 1.343 7 residues pruned to eliminate duplicates Z: 11 19.040 1.878 0.711 0.823 0.900 0.800 CB 1.573 11 residues pruned to eliminate duplicates Z: 6 5.448 1.801 0.615 0.878 1.000 1.000 CB 0.608 Z: 20 7.169 1.642 0.457 0.380 0.789 0.421 CB 0.989 20 residues pruned to eliminate duplicates Z: 8 4.468 1.514 0.732 0.253 0.857 0.429 CB 0.998 Z: 6 3.092 1.379 0.428 0.518 0.800 0.600 CB 0.863 Z: 7 6.503 1.670 0.456 0.809 0.833 0.667 CB 1.001 6 residues pruned to eliminate duplicates Z: 22 19.803 1.779 0.493 0.917 0.952 0.905 CB 1.205 22 residues pruned to eliminate duplicates Z: 38 26.385 1.756 0.511 0.749 0.946 0.730 CB 1.384 33 residues pruned to eliminate duplicates Z: 7 2.461 1.411 0.010 0.324 0.833 0.333 CB 1.027 Z: 6 2.731 1.618 -0.120 0.446 1.000 0.600 CB 0.907 Z: 19 31.743 1.836 1.105 0.919 1.000 0.556 CB 1.364 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.411 1.599 0.099 0.861 1.000 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 17 8.882 1.571 0.150 0.693 0.938 0.750 CB 1.099 17 residues pruned to eliminate duplicates Z: 8 5.959 1.510 0.206 0.757 0.857 0.714 CB 1.148 8 residues pruned to eliminate duplicates Z: 47 21.859 1.726 0.423 0.656 0.935 0.652 CB 1.214 47 residues pruned to eliminate duplicates Z: 9 11.533 1.617 0.493 0.891 1.000 0.875 CB 1.214 9 residues pruned to eliminate duplicates Z: 33 21.555 1.792 0.491 0.760 0.969 0.781 CB 1.169 33 residues pruned to eliminate duplicates Z: 27 19.411 1.743 0.510 0.717 0.923 0.769 CB 1.289 27 residues pruned to eliminate duplicates Z: 16 9.539 1.600 0.542 0.561 0.800 0.667 CB 1.176 16 residues pruned to eliminate duplicates Z: 15 10.207 1.576 0.272 0.738 1.000 0.857 CB 1.099 15 residues pruned to eliminate duplicates Z: 14 10.001 1.652 0.416 0.680 1.000 0.615 CB 1.005 14 residues pruned to eliminate duplicates Z: 37 23.279 1.763 0.454 0.727 0.944 0.778 CB 1.307 37 residues pruned to eliminate duplicates Z: 33 23.929 1.786 0.399 0.763 0.969 0.719 CB 1.384 33 residues pruned to eliminate duplicates Z: 32 24.310 1.801 0.580 0.742 0.935 0.613 CB 1.320 32 residues pruned to eliminate duplicates Z: 33 26.178 1.812 0.567 0.736 0.969 0.812 CB 1.361 33 residues pruned to eliminate duplicates Z: 36 24.272 1.731 0.646 0.711 0.886 0.629 CB 1.341 36 residues pruned to eliminate duplicates Z: 22 16.197 1.849 0.414 0.702 0.905 0.571 CB 1.244 22 residues pruned to eliminate duplicates Z: 36 22.383 1.746 0.581 0.703 0.886 0.629 CB 1.286 36 residues pruned to eliminate duplicates Z: 35 24.372 1.755 0.644 0.700 0.882 0.618 CB 1.368 35 residues pruned to eliminate duplicates Z: 34 24.084 1.798 0.473 0.757 0.939 0.727 CB 1.340 34 residues pruned to eliminate duplicates Z: 32 27.773 1.826 0.809 0.770 0.903 0.677 CB 1.317 32 residues pruned to eliminate duplicates Z: 32 31.281 1.806 0.728 0.782 1.000 0.645 CB 1.405 34 residues pruned to eliminate duplicates Z: 19 27.374 1.866 0.680 0.912 1.000 0.833 CB 1.457 19 residues pruned to eliminate duplicates Z: 22 26.212 1.892 0.764 0.769 0.905 0.714 CB 1.493 22 residues pruned to eliminate duplicates Z: 34 25.162 1.776 0.714 0.699 0.909 0.697 CB 1.321 34 residues pruned to eliminate duplicates Z: 48 27.970 1.736 0.518 0.728 0.957 0.660 CB 1.317 47 residues pruned to eliminate duplicates Z: 21 29.689 1.853 0.773 0.925 1.000 0.750 CB 1.418 21 residues pruned to eliminate duplicates Z: 38 27.332 1.754 0.566 0.703 0.973 0.757 CB 1.398 38 residues pruned to eliminate duplicates Z: 33 29.686 1.805 0.599 0.795 1.000 0.781 CB 1.404 33 residues pruned to eliminate duplicates Z: 31 29.651 1.832 0.694 0.772 1.000 0.700 CB 1.371 31 residues pruned to eliminate duplicates Z: 32 23.869 1.814 0.583 0.656 0.935 0.581 CB 1.381 32 residues pruned to eliminate duplicates Z: 36 25.260 1.782 0.630 0.706 0.914 0.686 CB 1.333 36 residues pruned to eliminate duplicates Z: 38 26.879 1.745 0.636 0.732 0.973 0.622 CB 1.292 38 residues pruned to eliminate duplicates Z: 48 31.975 1.797 0.548 0.775 0.957 0.617 CB 1.374 46 residues pruned to eliminate duplicates Z: 13 15.677 1.747 0.269 0.910 1.000 1.000 CB 1.448 13 residues pruned to eliminate duplicates Z: 21 16.190 1.739 0.541 0.705 0.900 0.700 CB 1.246 21 residues pruned to eliminate duplicates Z: 13 18.188 1.804 0.482 0.888 1.000 0.833 CB 1.415 13 residues pruned to eliminate duplicates Z: 14 14.390 1.625 0.734 0.671 0.923 0.615 CB 1.310 14 residues pruned to eliminate duplicates Z: 49 28.062 1.768 0.618 0.756 0.854 0.646 CB 1.320 49 residues pruned to eliminate duplicates Z: 12 17.465 1.893 0.518 0.872 0.909 0.727 CB 1.469 12 residues pruned to eliminate duplicates Z: 12 18.446 1.879 0.581 0.888 0.909 0.818 CB 1.484 12 residues pruned to eliminate duplicates Z: 11 19.434 1.901 0.582 0.894 1.000 0.800 CB 1.466 11 residues pruned to eliminate duplicates Z: 15 14.563 1.732 0.591 0.741 0.786 0.643 CB 1.449 15 residues pruned to eliminate duplicates Z: 14 21.800 1.807 0.561 0.879 1.000 0.692 CB 1.555 14 residues pruned to eliminate duplicates Z: 12 19.899 1.921 0.428 0.914 1.000 0.818 CB 1.546 12 residues pruned to eliminate duplicates Z: 13 18.251 1.870 0.481 0.876 0.917 0.833 CB 1.509 13 residues pruned to eliminate duplicates Z: 14 19.618 1.823 0.567 0.820 0.923 0.692 CB 1.562 14 residues pruned to eliminate duplicates Z: 10 14.581 1.762 0.655 0.868 1.000 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 20 20.889 1.845 0.724 0.771 0.947 0.421 CB 1.252 24 residues pruned to eliminate duplicates Z: 11 11.638 1.757 0.906 0.866 0.800 0.600 CB 1.006 11 residues pruned to eliminate duplicates Z: 52 27.488 1.825 0.602 0.726 0.941 0.627 CB 1.141 66 residues pruned to eliminate duplicates Z: 23 17.672 1.762 0.712 0.858 0.864 0.727 CB 1.065 23 residues pruned to eliminate duplicates Z: 13 12.833 1.694 0.862 0.758 0.833 0.333 CB 1.120 13 residues pruned to eliminate duplicates Z: 70 29.170 1.834 0.668 0.629 0.899 0.594 CB 1.131 73 residues pruned to eliminate duplicates Z: 21 23.660 1.840 0.877 0.886 0.900 0.700 CB 1.228 21 residues pruned to eliminate duplicates Z: 45 28.046 1.855 0.797 0.784 0.909 0.614 CB 1.087 45 residues pruned to eliminate duplicates Z: 56 29.247 1.863 0.527 0.693 0.945 0.655 CB 1.229 56 residues pruned to eliminate duplicates Z: 34 21.852 1.921 0.653 0.718 0.879 0.667 CB 1.119 34 residues pruned to eliminate duplicates Z: 32 26.932 1.836 0.673 0.793 1.000 0.645 CB 1.218 32 residues pruned to eliminate duplicates Z: 52 32.075 1.876 0.721 0.737 0.961 0.647 CB 1.171 51 residues pruned to eliminate duplicates Z: 22 22.829 1.762 0.891 0.840 0.952 0.571 CB 1.172 22 residues pruned to eliminate duplicates Z: 42 17.833 1.846 0.519 0.571 0.878 0.537 CB 1.057 42 residues pruned to eliminate duplicates Z: 49 32.053 1.818 0.736 0.762 0.917 0.667 CB 1.267 59 residues pruned to eliminate duplicates Z: 23 26.356 1.771 0.931 0.895 0.955 0.591 CB 1.234 23 residues pruned to eliminate duplicates Z: 69 33.352 1.885 0.602 0.722 0.926 0.676 CB 1.182 63 residues pruned to eliminate duplicates Z: 21 28.944 1.890 0.843 0.904 1.000 0.750 CB 1.323 21 residues pruned to eliminate duplicates Z: 62 30.092 1.879 0.595 0.686 0.934 0.656 CB 1.160 62 residues pruned to eliminate duplicates Z: 31 19.064 1.925 0.407 0.634 0.967 0.700 CB 1.172 31 residues pruned to eliminate duplicates Z: 26 11.702 1.928 0.392 0.539 0.880 0.520 CB 0.954 26 residues pruned to eliminate duplicates Z: 13 16.196 1.891 0.582 0.811 0.917 0.750 CB 1.300 13 residues pruned to eliminate duplicates Z: 48 29.872 1.904 0.710 0.764 0.957 0.702 CB 1.105 48 residues pruned to eliminate duplicates Z: 72 30.421 1.812 0.643 0.649 0.901 0.634 CB 1.171 72 residues pruned to eliminate duplicates Z: 34 17.563 1.897 0.801 0.628 0.818 0.515 CB 0.969 34 residues pruned to eliminate duplicates Z: 35 18.361 1.907 0.542 0.556 0.882 0.676 CB 1.149 35 residues pruned to eliminate duplicates Z: 32 25.040 1.944 0.820 0.711 0.935 0.710 CB 1.122 32 residues pruned to eliminate duplicates Z: 64 31.378 1.869 0.648 0.683 0.905 0.714 CB 1.200 64 residues pruned to eliminate duplicates Z: 18 13.243 1.907 0.799 0.529 0.882 0.647 CB 1.031 18 residues pruned to eliminate duplicates Z: 62 23.287 1.817 0.588 0.572 0.869 0.607 CB 1.109 62 residues pruned to eliminate duplicates Z: 21 11.216 1.891 0.372 0.508 0.900 0.600 CB 1.066 21 residues pruned to eliminate duplicates Z: 78 32.633 1.876 0.559 0.688 0.909 0.597 CB 1.178 78 residues pruned to eliminate duplicates Z: 11 4.214 1.815 -0.080 0.387 0.800 0.400 CB 1.125 11 residues pruned to eliminate duplicates Z: 63 33.710 1.884 0.632 0.716 0.919 0.629 CB 1.245 63 residues pruned to eliminate duplicates Z: 13 7.743 1.718 0.137 0.527 1.000 0.333 CB 1.114 13 residues pruned to eliminate duplicates Z: 30 11.021 1.830 0.390 0.457 0.793 0.586 CB 1.060 30 residues pruned to eliminate duplicates Z: 10 8.182 1.862 0.562 0.516 1.000 0.778 CB 0.923 10 residues pruned to eliminate duplicates Z: 11 12.837 1.892 0.754 0.545 0.900 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 27 16.803 1.936 0.518 0.588 0.885 0.692 CB 1.166 27 residues pruned to eliminate duplicates Z: 22 14.500 1.801 0.527 0.612 0.905 0.667 CB 1.144 22 residues pruned to eliminate duplicates Z: 12 11.481 1.943 0.695 0.558 0.818 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 14 15.313 1.913 0.661 0.638 0.923 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 16 16.906 1.867 0.776 0.607 0.933 0.800 CB 1.274 16 residues pruned to eliminate duplicates Z: 12 7.955 1.806 0.506 0.595 0.818 0.545 CB 0.984 12 residues pruned to eliminate duplicates Z: 14 6.674 1.567 0.420 0.446 0.769 0.538 CB 1.143 14 residues pruned to eliminate duplicates Z: 48 22.166 1.854 0.628 0.583 0.851 0.617 CB 1.162 48 residues pruned to eliminate duplicates Z: 20 8.557 1.747 0.497 0.407 0.895 0.526 CB 0.925 20 residues pruned to eliminate duplicates Z: 20 4.332 1.582 0.284 0.194 0.789 0.368 CB 0.894 20 residues pruned to eliminate duplicates Z: 14 4.067 1.540 0.418 0.369 0.846 0.231 CB 0.703 Z: 6 5.036 1.807 0.013 0.720 1.000 0.000 CB 1.009 8 residues pruned to eliminate duplicates Z: 10 7.383 1.948 0.336 0.734 0.889 0.778 CB 0.862 5 residues pruned to eliminate duplicates Z: 8 13.544 2.099 0.301 0.883 1.000 1.000 CB 1.355 8 residues pruned to eliminate duplicates Z: 30 13.364 1.790 0.455 0.550 0.862 0.552 CB 1.053 26 residues pruned to eliminate duplicates Z: 8 11.839 2.116 0.288 0.782 0.857 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 22 12.092 1.861 0.353 0.729 0.905 0.714 CB 0.942 26 residues pruned to eliminate duplicates Z: 8 8.483 2.040 0.088 0.795 0.857 0.714 CB 1.301 8 residues pruned to eliminate duplicates Z: 38 19.902 1.855 0.506 0.658 0.865 0.622 CB 1.170 38 residues pruned to eliminate duplicates Z: 13 11.222 1.845 0.399 0.792 0.750 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 32 20.534 1.861 0.657 0.645 0.871 0.613 CB 1.199 32 residues pruned to eliminate duplicates Z: 39 16.283 1.808 0.341 0.587 0.868 0.474 CB 1.154 39 residues pruned to eliminate duplicates Z: 18 13.410 1.894 0.218 0.803 1.000 0.765 CB 1.082 18 residues pruned to eliminate duplicates Z: 7 17.514 1.840 0.853 0.901 1.000 1.000 CB 1.496 7 residues pruned to eliminate duplicates Z: 23 19.032 1.866 0.761 0.658 0.864 0.682 CB 1.235 23 residues pruned to eliminate duplicates Z: 16 14.037 1.843 0.414 0.798 0.933 0.600 CB 1.147 16 residues pruned to eliminate duplicates Z: 14 15.844 1.843 0.737 0.584 0.923 0.385 CB 1.371 14 residues pruned to eliminate duplicates Z: 34 16.769 1.773 0.626 0.524 0.818 0.576 CB 1.209 34 residues pruned to eliminate duplicates Z: 23 12.722 1.834 0.536 0.757 0.864 0.727 CB 0.887 23 residues pruned to eliminate duplicates Z: 15 11.619 1.817 0.389 0.770 0.857 0.571 CB 1.130 15 residues pruned to eliminate duplicates Z: 49 23.217 1.824 0.499 0.703 0.896 0.688 CB 1.137 49 residues pruned to eliminate duplicates Z: 30 20.658 1.750 0.620 0.649 0.897 0.621 CB 1.313 30 residues pruned to eliminate duplicates Z: 17 15.739 1.707 0.767 0.625 0.875 0.500 CB 1.325 17 residues pruned to eliminate duplicates Z: 30 18.168 1.769 0.521 0.623 0.862 0.586 CB 1.295 30 residues pruned to eliminate duplicates Z: 26 17.658 1.827 0.585 0.614 0.920 0.520 CB 1.190 26 residues pruned to eliminate duplicates Z: 24 19.123 1.846 0.590 0.629 0.913 0.739 CB 1.318 24 residues pruned to eliminate duplicates Z: 30 21.829 1.769 0.700 0.633 0.966 0.586 CB 1.232 30 residues pruned to eliminate duplicates Z: 24 15.181 1.714 0.350 0.613 0.913 0.522 CB 1.346 24 residues pruned to eliminate duplicates Z: 26 16.935 1.762 0.433 0.554 0.920 0.480 CB 1.383 26 residues pruned to eliminate duplicates Z: 29 18.915 1.706 0.604 0.607 0.929 0.536 CB 1.270 29 residues pruned to eliminate duplicates Z: 31 16.099 1.783 0.427 0.675 0.867 0.700 CB 1.135 31 residues pruned to eliminate duplicates Z: 29 14.247 1.697 0.609 0.506 0.857 0.536 CB 1.144 29 residues pruned to eliminate duplicates Z: 30 19.443 1.758 0.565 0.670 0.966 0.586 CB 1.161 30 residues pruned to eliminate duplicates Z: 29 16.263 1.661 0.701 0.594 0.893 0.393 CB 1.114 29 residues pruned to eliminate duplicates Z: 44 24.349 1.802 0.609 0.725 0.884 0.674 CB 1.183 44 residues pruned to eliminate duplicates Z: 24 11.437 1.841 0.471 0.541 0.739 0.565 CB 1.144 24 residues pruned to eliminate duplicates Z: 36 20.532 1.828 0.591 0.563 0.857 0.514 CB 1.309 36 residues pruned to eliminate duplicates Z: 53 19.275 1.767 0.535 0.576 0.885 0.596 CB 1.036 44 residues pruned to eliminate duplicates Z: 12 10.028 1.800 0.814 0.772 0.818 0.545 CB 0.890 Z: 13 18.298 1.942 0.683 0.751 0.917 0.667 CB 1.409 12 residues pruned to eliminate duplicates Z: 11 17.624 1.923 0.757 0.768 1.000 0.600 CB 1.301 11 residues pruned to eliminate duplicates Z: 12 11.975 1.842 0.689 0.732 0.909 0.727 CB 1.036 12 residues pruned to eliminate duplicates Z: 15 9.350 1.899 0.232 0.556 0.857 0.643 CB 1.181 15 residues pruned to eliminate duplicates Z: 35 20.726 1.844 0.570 0.574 0.853 0.559 CB 1.340 48 residues pruned to eliminate duplicates Z: 25 17.021 1.900 0.523 0.605 0.833 0.667 CB 1.304 25 residues pruned to eliminate duplicates Z: 41 18.941 1.866 0.465 0.580 0.850 0.650 CB 1.193 41 residues pruned to eliminate duplicates Z: 38 19.330 1.864 0.404 0.576 0.865 0.622 CB 1.305 38 residues pruned to eliminate duplicates Z: 38 17.423 1.906 0.380 0.587 0.865 0.568 CB 1.158 38 residues pruned to eliminate duplicates Z: 28 15.650 1.849 0.483 0.569 0.852 0.630 CB 1.206 28 residues pruned to eliminate duplicates Z: 38 18.902 1.910 0.375 0.640 0.892 0.568 CB 1.163 38 residues pruned to eliminate duplicates Z: 16 12.501 1.889 0.455 0.480 0.867 0.533 CB 1.383 16 residues pruned to eliminate duplicates Z: 16 13.231 1.983 0.299 0.501 0.933 0.467 CB 1.418 16 residues pruned to eliminate duplicates Z: 62 23.238 1.865 0.464 0.555 0.885 0.590 CB 1.166 62 residues pruned to eliminate duplicates Z: 10 11.686 1.910 0.710 0.540 0.889 0.333 CB 1.290 10 residues pruned to eliminate duplicates Z: 34 20.558 1.927 0.485 0.549 0.909 0.636 CB 1.311 13 residues pruned to eliminate duplicates Z: 15 19.604 1.737 0.784 0.824 0.929 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 41 23.261 1.913 0.602 0.557 0.900 0.500 CB 1.262 79 residues pruned to eliminate duplicates Z: 14 14.148 2.010 0.817 0.574 0.769 0.385 CB 1.301 Z: 14 16.850 1.759 0.768 0.847 0.846 0.231 CB 1.318 10 residues pruned to eliminate duplicates Z: 15 16.399 1.765 0.604 0.779 0.929 0.429 CB 1.304 18 residues pruned to eliminate duplicates Z: 15 15.332 1.680 0.661 0.842 0.929 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 12 9.072 1.597 0.907 0.692 0.818 0.000 CB 0.921 12 residues pruned to eliminate duplicates Z: 48 22.854 1.875 0.551 0.597 0.894 0.511 CB 1.170 63 residues pruned to eliminate duplicates Z: 17 11.362 1.776 0.802 0.580 0.812 0.250 CB 1.011 Z: 6 3.371 1.366 0.421 0.654 0.800 0.000 O 0.842 6 residues pruned to eliminate duplicates Z: 88 33.701 1.862 0.449 0.639 0.920 0.609 CB 1.279 105 residues pruned to eliminate duplicates Z: 28 9.092 1.758 0.223 0.329 0.778 0.296 CB 1.262 14 residues pruned to eliminate duplicates Z: 13 11.124 1.615 0.585 0.772 0.833 0.667 CB 1.183 13 residues pruned to eliminate duplicates Z: 37 22.877 1.757 0.404 0.730 0.917 0.667 CB 1.371 37 residues pruned to eliminate duplicates Z: 37 26.451 1.786 0.515 0.731 0.944 0.694 CB 1.401 37 residues pruned to eliminate duplicates Z: 33 32.475 1.841 0.656 0.834 0.969 0.812 CB 1.456 33 residues pruned to eliminate duplicates Z: 11 18.834 1.735 1.078 0.880 1.000 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 36 24.210 1.807 0.367 0.736 0.914 0.657 CB 1.466 36 residues pruned to eliminate duplicates Z: 35 24.850 1.788 0.467 0.738 0.882 0.765 CB 1.488 35 residues pruned to eliminate duplicates Z: 36 24.724 1.803 0.442 0.746 0.914 0.686 CB 1.410 37 residues pruned to eliminate duplicates Z: 11 12.297 1.682 0.322 0.887 0.900 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 93 35.193 1.834 0.443 0.652 0.891 0.630 CB 1.350 139 residues pruned to eliminate duplicates Z: 13 9.858 1.728 0.348 0.685 0.833 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 28 25.264 1.832 0.372 0.833 0.963 0.667 CB 1.507 28 residues pruned to eliminate duplicates Z: 36 26.430 1.775 0.518 0.726 0.914 0.600 CB 1.480 36 residues pruned to eliminate duplicates Z: 35 23.095 1.807 0.578 0.732 0.853 0.647 CB 1.322 35 residues pruned to eliminate duplicates Z: 37 24.658 1.798 0.368 0.717 0.944 0.583 CB 1.454 37 residues pruned to eliminate duplicates Z: 22 23.999 1.822 0.381 0.868 1.000 0.810 CB 1.521 22 residues pruned to eliminate duplicates Z: 33 28.403 1.842 0.565 0.780 0.969 0.594 CB 1.406 33 residues pruned to eliminate duplicates Z: 43 24.475 1.766 0.590 0.654 0.857 0.524 CB 1.360 43 residues pruned to eliminate duplicates Z: 34 22.103 1.759 0.568 0.712 0.879 0.667 CB 1.309 34 residues pruned to eliminate duplicates Z: 36 24.836 1.782 0.660 0.723 0.829 0.543 CB 1.400 36 residues pruned to eliminate duplicates Z: 37 20.805 1.780 0.748 0.550 0.806 0.500 CB 1.317 37 residues pruned to eliminate duplicates Z: 22 29.086 1.890 0.857 0.790 0.952 0.810 CB 1.471 22 residues pruned to eliminate duplicates Z: 29 32.689 1.844 0.924 0.759 0.964 0.464 CB 1.433 45 residues pruned to eliminate duplicates Z: 20 27.384 1.778 1.076 0.903 0.947 0.579 CB 1.281 20 residues pruned to eliminate duplicates Z: 25 20.351 1.808 0.690 0.591 0.833 0.500 N 1.496 25 residues pruned to eliminate duplicates Z: 22 26.896 1.857 0.974 0.816 0.905 0.619 CB 1.345 22 residues pruned to eliminate duplicates Z: 40 29.938 1.804 0.771 0.691 0.923 0.564 CB 1.365 35 residues pruned to eliminate duplicates Z: 17 29.139 1.844 1.082 0.865 0.938 0.500 N 1.483 23 residues pruned to eliminate duplicates Z: 19 26.017 1.727 1.113 0.892 0.944 0.389 N 1.278 18 residues pruned to eliminate duplicates Z: 23 25.161 1.779 0.939 0.807 0.955 0.636 CB 1.246 23 residues pruned to eliminate duplicates Z: 49 23.412 1.732 0.617 0.559 0.875 0.417 CB 1.302 34 residues pruned to eliminate duplicates Z: 10 14.855 1.831 0.817 0.603 0.889 0.222 CA 1.518 10 residues pruned to eliminate duplicates Z: 52 24.952 1.824 0.643 0.564 0.843 0.451 CB 1.300 52 residues pruned to eliminate duplicates Z: 37 26.730 1.810 0.673 0.757 0.861 0.528 CB 1.359 37 residues pruned to eliminate duplicates Z: 13 13.616 1.833 0.251 0.873 0.917 0.833 CB 1.361 13 residues pruned to eliminate duplicates Z: 40 27.956 1.806 0.660 0.739 0.923 0.487 CB 1.305 39 residues pruned to eliminate duplicates Z: 15 9.499 1.585 0.228 0.811 0.786 0.786 CB 1.266 15 residues pruned to eliminate duplicates Z: 13 12.242 1.844 0.291 0.822 0.833 0.667 CB 1.348 13 residues pruned to eliminate duplicates Z: 54 30.641 1.782 0.642 0.687 0.925 0.660 CB 1.310 54 residues pruned to eliminate duplicates Z: 15 11.589 1.801 0.380 0.744 0.786 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 34 26.808 1.811 0.651 0.786 0.848 0.727 CB 1.431 34 residues pruned to eliminate duplicates Z: 13 18.774 1.890 0.625 0.829 1.000 0.833 CB 1.327 15 residues pruned to eliminate duplicates Z: 14 15.254 1.824 0.424 0.878 0.923 0.769 CB 1.281 14 residues pruned to eliminate duplicates Z: 10 16.925 1.982 0.434 0.869 1.000 0.667 CB 1.450 10 residues pruned to eliminate duplicates Z: 13 16.554 1.829 0.422 0.872 1.000 0.667 CB 1.339 12 residues pruned to eliminate duplicates Z: 14 16.795 1.798 0.431 0.885 1.000 0.692 CB 1.307 13 residues pruned to eliminate duplicates Z: 14 14.805 1.793 0.410 0.901 0.923 0.692 CB 1.256 14 residues pruned to eliminate duplicates Z: 25 27.013 1.877 0.717 0.742 0.958 0.792 CB 1.438 27 residues pruned to eliminate duplicates Z: 11 15.032 1.668 0.954 0.809 0.900 0.600 N 1.238 11 residues pruned to eliminate duplicates Z: 11 22.136 1.844 0.866 0.882 1.000 0.800 CB 1.472 11 residues pruned to eliminate duplicates Z: 20 24.801 1.981 0.737 0.709 0.947 0.632 CB 1.444 21 residues pruned to eliminate duplicates Z: 13 19.907 1.784 0.641 0.888 1.000 0.833 N 1.414 13 residues pruned to eliminate duplicates Z: 27 20.596 1.834 0.637 0.583 0.923 0.538 CB 1.345 27 residues pruned to eliminate duplicates Z: 22 22.146 1.920 0.677 0.614 0.857 0.619 CB 1.572 22 residues pruned to eliminate duplicates Z: 23 24.001 1.925 0.665 0.731 0.909 0.682 CB 1.427 23 residues pruned to eliminate duplicates Z: 21 24.224 1.958 0.757 0.642 0.900 0.500 CB 1.532 21 residues pruned to eliminate duplicates Z: 15 13.660 1.954 0.574 0.496 0.786 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 24 19.859 1.802 0.629 0.594 0.913 0.652 CB 1.412 24 residues pruned to eliminate duplicates Z: 20 18.896 1.898 0.772 0.640 0.842 0.579 CB 1.342 20 residues pruned to eliminate duplicates Z: 22 24.714 1.897 0.849 0.651 0.952 0.571 CB 1.403 22 residues pruned to eliminate duplicates Z: 21 27.570 1.952 0.916 0.708 0.950 0.750 CB 1.436 21 residues pruned to eliminate duplicates Z: 19 13.526 1.900 0.708 0.548 0.833 0.444 CB 1.125 19 residues pruned to eliminate duplicates Z: 13 13.009 1.985 0.641 0.657 0.917 0.667 CB 1.087 13 residues pruned to eliminate duplicates Z: 27 19.549 1.842 0.788 0.590 0.885 0.538 CB 1.208 27 residues pruned to eliminate duplicates Z: 22 19.986 1.881 0.744 0.734 0.857 0.571 CB 1.257 22 residues pruned to eliminate duplicates Z: 26 16.948 1.835 0.812 0.706 0.800 0.560 CB 1.057 26 residues pruned to eliminate duplicates Z: 25 21.320 1.888 0.811 0.677 0.833 0.542 CB 1.298 25 residues pruned to eliminate duplicates Z: 26 22.762 1.843 0.919 0.781 0.880 0.520 CB 1.142 26 residues pruned to eliminate duplicates Z: 24 22.738 1.781 1.001 0.697 0.870 0.522 CB 1.278 24 residues pruned to eliminate duplicates Z: 28 23.332 1.837 0.873 0.732 0.852 0.556 CB 1.243 28 residues pruned to eliminate duplicates Z: 30 27.945 1.826 0.947 0.805 0.966 0.517 CB 1.158 30 residues pruned to eliminate duplicates Z: 34 29.055 1.800 0.905 0.726 0.939 0.576 CB 1.281 34 residues pruned to eliminate duplicates Z: 11 13.026 1.719 0.906 0.816 0.800 0.700 CB 1.194 11 residues pruned to eliminate duplicates Z: 18 21.197 1.784 1.094 0.813 0.941 0.647 CB 1.113 18 residues pruned to eliminate duplicates Z: 15 7.305 1.534 0.477 0.519 0.786 0.429 O 1.076 15 residues pruned to eliminate duplicates Z: 18 20.984 1.837 0.922 0.740 0.824 0.353 CB 1.412 18 residues pruned to eliminate duplicates Z: 13 7.573 1.519 0.424 0.478 0.917 0.500 CB 1.127 13 residues pruned to eliminate duplicates Z: 33 24.319 1.798 0.905 0.662 0.938 0.656 CB 1.152 33 residues pruned to eliminate duplicates Z: 32 21.389 1.844 0.735 0.666 0.871 0.548 CB 1.182 32 residues pruned to eliminate duplicates Z: 22 17.490 1.776 0.734 0.858 0.857 0.571 CB 1.065 22 residues pruned to eliminate duplicates Z: 37 17.982 1.754 0.744 0.506 0.806 0.444 CB 1.209 36 residues pruned to eliminate duplicates Z: 13 9.740 1.647 0.373 0.804 1.000 1.000 CB 0.954 13 residues pruned to eliminate duplicates Z: 21 13.550 1.628 0.782 0.533 0.950 0.750 CB 1.064 21 residues pruned to eliminate duplicates Z: 11 11.767 1.670 0.452 0.766 1.000 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 14 7.831 1.656 0.368 0.606 0.769 0.615 CB 1.127 14 residues pruned to eliminate duplicates Z: 12 10.162 1.743 0.521 0.701 0.909 0.727 CB 1.058 12 residues pruned to eliminate duplicates Z: 13 10.985 1.740 0.409 0.661 0.917 0.417 CB 1.216 13 residues pruned to eliminate duplicates Z: 14 8.937 1.735 0.548 0.637 0.923 0.615 CB 0.879 14 residues pruned to eliminate duplicates Z: 28 14.071 1.860 0.556 0.528 0.852 0.556 CB 1.068 28 residues pruned to eliminate duplicates Z: 17 14.087 1.801 0.477 0.701 0.938 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 33 18.769 1.897 0.400 0.619 0.906 0.688 CB 1.232 33 residues pruned to eliminate duplicates Z: 28 18.752 1.880 0.451 0.581 0.963 0.630 CB 1.271 28 residues pruned to eliminate duplicates Z: 28 21.172 1.871 0.580 0.605 1.000 0.778 CB 1.247 28 residues pruned to eliminate duplicates Z: 40 18.814 1.842 0.439 0.532 0.872 0.615 CB 1.264 40 residues pruned to eliminate duplicates Z: 26 20.165 1.920 0.473 0.629 0.920 0.640 CB 1.373 26 residues pruned to eliminate duplicates Z: 29 18.629 1.876 0.550 0.534 0.893 0.500 CB 1.311 29 residues pruned to eliminate duplicates Z: 24 11.565 1.736 0.564 0.413 0.739 0.348 CB 1.316 24 residues pruned to eliminate duplicates Z: 17 13.322 1.886 0.530 0.479 0.875 0.625 CB 1.348 17 residues pruned to eliminate duplicates Z: 30 21.555 1.916 0.518 0.644 0.862 0.690 CB 1.396 30 residues pruned to eliminate duplicates Z: 33 19.531 1.816 0.611 0.531 0.812 0.406 CB 1.408 33 residues pruned to eliminate duplicates Z: 29 16.057 1.845 0.528 0.518 0.821 0.500 CB 1.287 29 residues pruned to eliminate duplicates Z: 34 19.909 1.896 0.453 0.538 0.879 0.576 CB 1.378 34 residues pruned to eliminate duplicates Z: 20 14.374 1.907 0.612 0.502 0.737 0.579 CB 1.454 20 residues pruned to eliminate duplicates Z: 11 23.859 2.008 1.046 0.820 0.900 0.900 CB 1.545 11 residues pruned to eliminate duplicates Z: 32 21.613 1.876 0.552 0.583 0.871 0.548 CB 1.414 32 residues pruned to eliminate duplicates Z: 21 19.816 1.898 0.709 0.564 0.850 0.600 CB 1.511 21 residues pruned to eliminate duplicates Z: 21 12.117 1.899 0.556 0.471 0.700 0.350 CB 1.349 21 residues pruned to eliminate duplicates Z: 28 16.591 1.867 0.543 0.558 0.815 0.593 CB 1.286 28 residues pruned to eliminate duplicates Z: 15 16.054 1.939 0.755 0.561 0.786 0.500 N 1.513 15 residues pruned to eliminate duplicates Z: 7 2.762 1.637 0.220 0.299 0.667 0.333 N 1.060 4 residues pruned to eliminate duplicates Z: 15 16.060 1.689 0.724 0.763 1.000 0.500 CB 1.167 15 residues pruned to eliminate duplicates Z: 13 4.280 1.854 0.245 0.482 0.500 0.333 CB 1.090 22 residues pruned to eliminate duplicates Z: 42 18.360 1.835 0.379 0.530 0.854 0.585 CB 1.288 42 residues pruned to eliminate duplicates Z: 9 7.211 1.865 0.423 0.628 0.750 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 11 7.345 1.898 0.185 0.427 0.800 0.400 CB 1.392 8 residues pruned to eliminate duplicates Z: 8 11.621 1.773 0.340 0.861 1.000 0.714 CB 1.359 11 residues pruned to eliminate duplicates Z: 8 10.350 1.830 0.245 0.827 0.857 0.714 CB 1.509 8 residues pruned to eliminate duplicates Z: 46 14.276 1.759 0.490 0.422 0.733 0.422 CB 1.201 46 residues pruned to eliminate duplicates Z: 20 9.707 1.770 0.305 0.567 0.789 0.474 CB 1.145 20 residues pruned to eliminate duplicates Z: 74 32.740 1.902 0.589 0.615 0.890 0.575 CB 1.277 80 residues pruned to eliminate duplicates Z: 8 8.354 1.845 0.573 0.822 0.857 0.429 CB 0.960 8 residues pruned to eliminate duplicates Z: 22 10.575 1.751 0.376 0.547 0.857 0.381 CB 1.068 22 residues pruned to eliminate duplicates Z: 18 18.247 1.837 0.529 0.809 1.000 0.588 CB 1.204 18 residues pruned to eliminate duplicates Z: 38 24.118 1.922 0.477 0.630 0.919 0.622 CB 1.345 38 residues pruned to eliminate duplicates Z: 14 12.023 1.840 0.260 0.774 0.923 0.769 CB 1.223 14 residues pruned to eliminate duplicates Z: 36 17.845 1.833 0.399 0.597 0.886 0.371 CB 1.210 36 residues pruned to eliminate duplicates Z: 25 13.649 1.890 0.267 0.561 0.875 0.542 CB 1.253 25 residues pruned to eliminate duplicates Z: 26 11.844 1.788 0.314 0.578 0.840 0.560 CB 1.113 26 residues pruned to eliminate duplicates Z: 29 17.566 1.815 0.610 0.586 0.821 0.429 CB 1.274 29 residues pruned to eliminate duplicates Z: 18 14.096 1.820 0.514 0.693 0.882 0.471 CB 1.179 18 residues pruned to eliminate duplicates Z: 48 20.642 1.837 0.436 0.569 0.872 0.511 CB 1.224 48 residues pruned to eliminate duplicates Z: 17 16.542 1.902 0.534 0.819 0.938 0.500 CB 1.146 17 residues pruned to eliminate duplicates Z: 66 25.740 1.844 0.525 0.575 0.846 0.538 CB 1.249 66 residues pruned to eliminate duplicates Z: 19 13.670 1.825 0.394 0.672 0.944 0.500 CB 1.144 19 residues pruned to eliminate duplicates Z: 16 21.525 1.918 0.648 0.783 1.000 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 44 19.399 1.837 0.438 0.568 0.837 0.512 CB 1.253 44 residues pruned to eliminate duplicates Z: 18 15.042 1.847 0.679 0.653 0.824 0.471 CB 1.239 18 residues pruned to eliminate duplicates Z: 28 17.781 1.862 0.510 0.710 0.852 0.593 CB 1.181 28 residues pruned to eliminate duplicates Z: 26 14.666 1.795 0.693 0.532 0.880 0.440 CB 1.062 26 residues pruned to eliminate duplicates Z: 30 21.165 1.853 0.792 0.691 0.931 0.621 CB 1.067 30 residues pruned to eliminate duplicates Z: 32 19.645 1.849 0.497 0.684 0.968 0.581 CB 1.113 32 residues pruned to eliminate duplicates Z: 26 10.599 1.749 0.553 0.383 0.840 0.560 CB 1.052 26 residues pruned to eliminate duplicates Z: 18 12.327 1.874 0.519 0.497 0.882 0.529 CB 1.194 18 residues pruned to eliminate duplicates Z: 15 17.462 1.872 0.930 0.603 0.929 0.643 CB 1.262 15 residues pruned to eliminate duplicates Z: 17 13.775 1.797 0.936 0.551 0.875 0.500 CB 1.077 17 residues pruned to eliminate duplicates Z: 28 20.742 1.900 0.729 0.680 0.889 0.593 CB 1.159 28 residues pruned to eliminate duplicates Z: 30 23.752 1.890 0.663 0.692 0.966 0.517 CB 1.219 30 residues pruned to eliminate duplicates Z: 17 7.511 1.728 0.609 0.286 0.750 0.375 CB 1.145 17 residues pruned to eliminate duplicates Z: 31 25.142 1.852 0.659 0.692 0.900 0.567 CB 1.392 31 residues pruned to eliminate duplicates Z: 56 24.887 1.858 0.545 0.574 0.836 0.545 CB 1.303 55 residues pruned to eliminate duplicates Z: 7 7.623 1.582 0.934 0.532 0.833 0.333 N 1.183 Z: 18 13.248 1.743 0.554 0.595 0.882 0.706 CB 1.228 25 residues pruned to eliminate duplicates Z: 21 20.576 1.772 0.786 0.597 0.950 0.700 CB 1.395 16 residues pruned to eliminate duplicates Z: 16 18.398 1.674 0.724 0.732 1.000 0.667 CB 1.336 16 residues pruned to eliminate duplicates Z: 17 19.804 1.891 0.527 0.706 1.000 0.812 CB 1.422 17 residues pruned to eliminate duplicates Z: 15 16.501 1.823 0.396 0.743 1.000 0.929 CB 1.394 15 residues pruned to eliminate duplicates Z: 15 16.572 1.833 0.391 0.696 1.000 0.857 CB 1.452 15 residues pruned to eliminate duplicates Z: 16 18.293 1.834 0.552 0.695 0.933 0.867 CB 1.488 16 residues pruned to eliminate duplicates Z: 16 17.404 1.810 0.601 0.668 0.933 0.733 CB 1.423 16 residues pruned to eliminate duplicates Z: 12 16.625 1.834 0.704 0.578 1.000 0.727 CB 1.489 12 residues pruned to eliminate duplicates Z: 16 19.339 1.798 0.722 0.729 0.933 0.800 CB 1.406 16 residues pruned to eliminate duplicates Z: 15 18.078 1.829 0.668 0.756 0.929 0.857 CB 1.358 15 residues pruned to eliminate duplicates Z: 15 18.805 1.852 0.616 0.766 1.000 0.786 CB 1.326 15 residues pruned to eliminate duplicates Z: 15 20.342 1.859 0.686 0.769 1.000 0.857 CB 1.366 15 residues pruned to eliminate duplicates Z: 14 19.283 1.818 0.809 0.894 0.923 0.769 CB 1.263 14 residues pruned to eliminate duplicates Z: 15 17.451 1.829 0.718 0.788 1.000 0.857 CB 1.152 15 residues pruned to eliminate duplicates 315 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 47 D: 126 E: 111 F: 17 CC for partial structure against native data = 35.09 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.514, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.752 for dens.mod. cycle 6 = 0.300, Contrast = 0.739, Connect. = 0.755 for dens.mod. cycle 7 = 0.300, Contrast = 0.741, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.743, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1401 peaks > 0.5 sigma used to seed fragment search Space for about 598 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.065 1.721 0.654 0.811 1.000 0.643 CB 1.436 B: 15 18.220 1.884 0.551 0.871 1.000 0.714 CB 1.216 C: 10 14.192 1.938 0.576 0.882 0.778 0.667 CB 1.441 D: 11 4.127 1.571 0.424 0.373 0.500 0.400 CB 1.336 E: 8 13.504 2.126 0.129 0.813 1.000 0.714 CB 1.620 F: 12 21.217 1.933 0.791 0.866 1.000 0.727 CB 1.353 G: 18 20.311 1.837 0.394 0.884 1.000 0.941 CB 1.391 H: 13 23.377 1.945 0.787 0.874 0.917 0.917 CB 1.541 14 residues pruned to eliminate duplicates I: 14 17.761 1.815 0.493 0.788 0.923 0.769 CB 1.529 J: 14 26.860 1.919 0.907 0.868 1.000 0.846 N 1.487 14 residues pruned to eliminate duplicates K: 11 11.094 1.893 0.477 0.817 0.800 0.400 CB 1.190 L: 14 16.936 1.730 0.718 0.798 1.000 0.846 CB 1.219 M: 13 18.069 1.862 0.464 0.889 1.000 0.833 CB 1.377 11 residues pruned to eliminate duplicates N: 11 19.845 1.795 0.636 0.881 1.000 1.000 CB 1.548 11 residues pruned to eliminate duplicates O: 7 12.128 2.044 0.573 0.764 0.833 0.667 CB 1.462 7 residues pruned to eliminate duplicates P: 13 23.205 1.914 0.690 0.920 1.000 0.917 CB 1.458 13 residues pruned to eliminate duplicates Q: 15 18.247 1.700 0.502 0.828 0.929 0.714 CA 1.549 14 residues pruned to eliminate duplicates R: 18 19.515 1.786 0.508 0.905 1.000 0.882 CB 1.251 18 residues pruned to eliminate duplicates S: 11 19.388 1.915 0.702 0.891 0.900 0.800 CB 1.502 9 residues pruned to eliminate duplicates T: 10 13.091 1.753 0.540 0.887 0.889 0.778 CB 1.311 10 residues pruned to eliminate duplicates U: 20 24.344 1.778 0.771 0.873 0.947 0.526 CB 1.364 V: 9 9.093 1.579 0.601 0.751 1.000 0.875 CB 1.016 9 residues pruned to eliminate duplicates W: 15 15.834 1.760 0.559 0.842 0.929 0.786 CB 1.237 X: 15 14.722 1.810 0.334 0.918 0.929 0.929 CB 1.238 15 residues pruned to eliminate duplicates Y: 32 28.752 1.798 0.654 0.849 0.968 0.742 CB 1.329 24 residues pruned to eliminate duplicates Z: 14 20.688 1.861 0.807 0.917 1.000 0.846 CB 1.204 14 residues pruned to eliminate duplicates Z: 11 18.777 1.868 1.042 0.766 1.000 0.700 CB 1.229 Z: 21 25.538 1.870 0.620 0.906 1.000 0.800 CB 1.341 19 residues pruned to eliminate duplicates Z: 20 25.388 1.806 0.705 0.911 0.947 0.632 CB 1.415 18 residues pruned to eliminate duplicates Z: 9 13.698 1.881 0.765 0.794 0.750 0.500 CB 1.503 Z: 13 17.360 1.818 1.002 0.803 0.917 0.583 CB 1.154 14 residues pruned to eliminate duplicates Z: 20 33.716 1.884 0.989 0.889 1.000 0.684 CB 1.486 22 residues pruned to eliminate duplicates Z: 14 23.137 1.850 0.781 0.906 1.000 0.769 CB 1.386 14 residues pruned to eliminate duplicates Z: 12 22.974 1.960 0.743 0.838 1.000 0.818 CB 1.515 12 residues pruned to eliminate duplicates Z: 8 11.573 2.064 0.047 0.820 1.000 0.571 CA 1.533 8 residues pruned to eliminate duplicates Z: 13 20.471 1.847 0.483 0.882 1.000 0.917 CB 1.561 13 residues pruned to eliminate duplicates Z: 22 29.970 1.809 0.750 0.919 1.000 0.762 N 1.455 21 residues pruned to eliminate duplicates Z: 19 28.995 1.837 0.983 0.864 0.944 0.722 N 1.457 20 residues pruned to eliminate duplicates Z: 6 4.154 1.844 0.255 0.839 1.000 1.000 CB 0.600 Z: 12 9.142 1.898 0.170 0.880 1.000 0.818 CB 0.900 Z: 13 13.600 1.785 0.495 0.775 0.833 0.750 CB 1.385 Z: 11 12.252 1.839 0.417 0.919 1.000 0.900 CB 1.047 Z: 7 2.525 1.826 0.357 0.860 1.000 0.833 CB 0.306 7 residues pruned to eliminate duplicates Z: 20 25.590 1.872 0.801 0.916 0.947 0.737 CB 1.298 20 residues pruned to eliminate duplicates Z: 19 25.929 1.815 0.711 0.900 1.000 0.667 CB 1.407 19 residues pruned to eliminate duplicates Z: 7 10.351 1.579 0.821 0.877 1.000 0.500 N 1.067 Z: 15 18.284 1.714 0.728 0.854 1.000 0.786 CB 1.219 15 residues pruned to eliminate duplicates Z: 14 17.070 1.713 1.019 0.838 0.923 0.692 CB 1.109 13 residues pruned to eliminate duplicates Z: 13 19.501 1.747 0.616 0.865 1.000 0.833 N 1.460 13 residues pruned to eliminate duplicates Z: 18 14.018 1.743 0.371 0.647 0.941 0.588 CB 1.318 Z: 22 21.480 1.841 0.449 0.828 0.905 0.714 CB 1.462 22 residues pruned to eliminate duplicates Z: 8 12.708 1.922 0.268 0.875 1.000 0.429 CB 1.434 8 residues pruned to eliminate duplicates Z: 12 19.323 1.927 0.660 0.866 0.909 0.909 CB 1.467 11 residues pruned to eliminate duplicates Z: 8 15.065 1.696 0.988 0.846 1.000 0.857 CB 1.254 7 residues pruned to eliminate duplicates Z: 15 17.497 1.727 0.531 0.857 0.929 0.929 N 1.404 15 residues pruned to eliminate duplicates Z: 7 14.134 1.837 0.907 0.771 0.833 0.833 CB 1.555 9 residues pruned to eliminate duplicates Z: 14 13.341 1.807 0.431 0.765 0.846 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 14 15.124 1.857 0.509 0.842 0.846 0.692 CB 1.318 13 residues pruned to eliminate duplicates Z: 16 16.500 1.908 0.397 0.912 1.000 0.933 CB 1.132 12 residues pruned to eliminate duplicates Z: 22 23.954 1.805 0.465 0.930 1.000 0.905 CB 1.383 22 residues pruned to eliminate duplicates Z: 12 24.827 1.892 0.916 0.892 1.000 0.818 N 1.483 12 residues pruned to eliminate duplicates Z: 7 4.282 1.660 0.421 0.809 1.000 0.833 CB 0.566 Z: 6 2.992 1.542 0.169 0.413 0.800 0.600 CB 1.017 Z: 13 14.270 1.699 0.668 0.732 0.917 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 24 19.565 1.909 0.503 0.552 0.870 0.652 CB 1.555 24 residues pruned to eliminate duplicates Z: 6 7.177 1.707 0.332 0.773 1.000 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 11 16.667 1.739 0.731 0.859 1.000 0.600 CB 1.289 11 residues pruned to eliminate duplicates Z: 18 25.841 1.734 0.800 0.910 1.000 0.941 CB 1.424 18 residues pruned to eliminate duplicates Z: 7 3.115 1.672 0.519 0.243 0.667 0.500 CB 1.011 Z: 11 13.882 1.804 0.425 0.912 1.000 0.700 CB 1.210 11 residues pruned to eliminate duplicates Z: 28 17.634 1.770 0.698 0.731 0.926 0.481 CB 0.991 26 residues pruned to eliminate duplicates Z: 15 19.222 1.879 0.672 0.864 1.000 0.786 CB 1.199 15 residues pruned to eliminate duplicates Z: 14 19.474 1.767 0.784 0.867 0.923 0.846 CB 1.358 15 residues pruned to eliminate duplicates Z: 19 31.116 1.876 0.813 0.943 1.000 0.778 CB 1.494 19 residues pruned to eliminate duplicates Z: 14 12.676 1.638 0.283 0.867 1.000 0.692 O 1.224 14 residues pruned to eliminate duplicates Z: 13 25.157 1.956 0.689 0.915 1.000 0.833 N 1.554 13 residues pruned to eliminate duplicates Z: 12 14.460 1.759 0.971 0.828 0.818 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 10.948 1.687 0.304 0.863 1.000 1.000 O 1.491 7 residues pruned to eliminate duplicates Z: 15 14.946 1.682 0.407 0.862 1.000 0.929 CB 1.239 15 residues pruned to eliminate duplicates Z: 9 9.026 1.680 0.439 0.731 1.000 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 12 17.908 1.943 0.678 0.804 0.909 0.818 N 1.397 12 residues pruned to eliminate duplicates Z: 12 11.669 1.835 0.368 0.796 0.909 0.636 CB 1.189 12 residues pruned to eliminate duplicates Z: 15 23.139 1.709 0.937 0.814 1.000 0.714 CB 1.421 15 residues pruned to eliminate duplicates Z: 11 10.221 1.819 0.051 0.899 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 16 16.148 1.823 0.454 0.929 1.000 1.000 CB 1.100 16 residues pruned to eliminate duplicates Z: 20 18.473 1.646 0.725 0.914 1.000 0.737 CB 1.056 7 residues pruned to eliminate duplicates Z: 15 11.229 1.561 0.600 0.766 0.929 0.714 CB 1.022 15 residues pruned to eliminate duplicates Z: 11 10.071 1.786 0.568 0.873 0.800 0.400 CB 1.036 11 residues pruned to eliminate duplicates Z: 11 15.110 1.823 0.874 0.803 0.800 0.500 CB 1.341 11 residues pruned to eliminate duplicates Z: 20 26.243 1.831 0.559 0.916 1.000 0.789 CB 1.490 20 residues pruned to eliminate duplicates Z: 18 22.188 1.757 0.818 0.870 1.000 0.647 CB 1.230 18 residues pruned to eliminate duplicates 6 1.459 1.571 -0.001 0.297 0.600 0.400 N 0.869 ? Z: 17 27.502 1.810 0.879 0.887 0.938 0.812 N 1.555 17 residues pruned to eliminate duplicates Z: 22 22.416 1.782 0.957 0.903 0.905 0.667 CB 1.106 22 residues pruned to eliminate duplicates Z: 13 18.035 1.770 0.910 0.876 0.917 0.583 CB 1.221 14 residues pruned to eliminate duplicates Z: 13 18.778 1.824 0.742 0.906 1.000 0.833 CB 1.213 13 residues pruned to eliminate duplicates Z: 13 19.630 1.939 0.688 0.756 0.917 0.750 CB 1.504 12 residues pruned to eliminate duplicates Z: 12 16.774 1.796 0.242 0.915 1.000 0.818 CB 1.603 12 residues pruned to eliminate duplicates Z: 16 17.581 1.853 0.421 0.871 1.000 0.800 CB 1.257 16 residues pruned to eliminate duplicates Z: 12 15.629 1.927 0.303 0.784 1.000 0.727 CB 1.462 11 residues pruned to eliminate duplicates Z: 11 18.129 2.038 0.388 0.788 1.000 1.000 CA 1.573 11 residues pruned to eliminate duplicates Z: 12 19.280 1.879 0.468 0.851 1.000 0.818 O 1.559 12 residues pruned to eliminate duplicates Z: 19 24.905 1.891 0.373 0.916 1.000 0.889 CB 1.597 19 residues pruned to eliminate duplicates Z: 14 19.675 1.765 0.418 0.905 1.000 0.923 O 1.551 14 residues pruned to eliminate duplicates Z: 27 19.852 1.700 0.490 0.768 0.923 0.654 CB 1.314 16 residues pruned to eliminate duplicates Z: 12 11.232 1.755 0.780 0.823 0.909 0.818 CB 0.901 12 residues pruned to eliminate duplicates Z: 11 17.056 1.909 0.687 0.798 0.900 0.700 CB 1.434 11 residues pruned to eliminate duplicates Z: 14 11.464 1.695 0.625 0.641 0.846 0.769 CB 1.195 9 residues pruned to eliminate duplicates Z: 8 8.050 1.753 0.538 0.852 0.857 0.714 CB 0.974 Z: 8 4.071 1.662 0.055 0.744 1.000 0.857 CB 0.705 Z: 12 7.595 1.463 0.149 0.773 1.000 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 7 12.396 1.815 0.325 0.887 1.000 0.833 CB 1.517 7 residues pruned to eliminate duplicates Z: 15 18.040 1.732 0.654 0.774 1.000 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 21 31.418 1.836 0.845 0.911 1.000 0.850 CB 1.470 20 residues pruned to eliminate duplicates Z: 11 14.075 1.777 0.276 0.891 1.000 0.900 O 1.411 11 residues pruned to eliminate duplicates Z: 12 9.037 1.812 0.494 0.657 0.909 0.545 CB 0.957 12 residues pruned to eliminate duplicates Z: 23 24.269 1.755 0.436 0.920 1.000 0.955 CB 1.445 23 residues pruned to eliminate duplicates Z: 6 8.183 1.728 0.996 0.863 1.000 0.800 CB 0.779 6 residues pruned to eliminate duplicates Z: 18 26.564 1.795 0.874 0.868 0.941 0.882 CB 1.487 17 residues pruned to eliminate duplicates Z: 14 13.289 1.782 0.875 0.776 0.769 0.615 CB 1.123 14 residues pruned to eliminate duplicates Z: 22 23.458 1.775 0.562 0.893 1.000 0.952 CB 1.326 22 residues pruned to eliminate duplicates Z: 20 7.664 1.653 0.527 0.471 0.737 0.421 CB 0.974 20 residues pruned to eliminate duplicates Z: 12 21.062 1.933 0.487 0.912 1.000 1.000 CB 1.564 12 residues pruned to eliminate duplicates Z: 18 20.848 1.833 0.487 0.891 1.000 0.765 CB 1.333 18 residues pruned to eliminate duplicates Z: 19 12.270 1.784 0.298 0.490 0.889 0.611 CB 1.419 19 residues pruned to eliminate duplicates Z: 20 30.287 1.830 0.867 0.937 1.000 0.842 CB 1.416 20 residues pruned to eliminate duplicates Z: 19 24.863 1.905 0.400 0.927 1.000 0.889 CB 1.540 19 residues pruned to eliminate duplicates Z: 10 15.231 1.727 0.974 0.767 0.889 0.556 O 1.323 9 residues pruned to eliminate duplicates Z: 13 17.101 1.721 0.592 0.839 0.917 0.917 CB 1.467 13 residues pruned to eliminate duplicates Z: 7 4.010 1.755 0.207 0.864 1.000 1.000 CB 0.567 Z: 14 19.188 1.776 0.627 0.844 1.000 0.846 CB 1.371 14 residues pruned to eliminate duplicates Z: 8 4.970 1.693 1.009 0.869 1.000 0.857 CB 0.403 6 residues pruned to eliminate duplicates Z: 11 14.339 1.844 0.692 0.852 0.900 0.400 CB 1.194 11 residues pruned to eliminate duplicates Z: 9 3.530 1.600 0.199 0.285 0.750 0.375 CB 1.105 Z: 14 13.224 1.597 0.262 0.861 1.000 0.923 N 1.338 14 residues pruned to eliminate duplicates Z: 9 12.925 1.732 0.670 0.777 1.000 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 12 7.062 1.515 0.451 0.752 0.818 0.455 N 0.946 Z: 7 10.354 1.690 0.701 0.838 0.833 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 15 18.136 1.682 0.771 0.841 1.000 0.643 CB 1.214 15 residues pruned to eliminate duplicates Z: 19 16.637 1.800 0.322 0.894 0.944 0.889 CB 1.252 19 residues pruned to eliminate duplicates Z: 14 13.176 1.714 0.500 0.839 1.000 0.769 CB 1.061 14 residues pruned to eliminate duplicates Z: 12 14.070 1.956 0.661 0.612 0.909 0.636 CB 1.292 12 residues pruned to eliminate duplicates Z: 7 5.984 1.761 0.328 0.616 0.667 0.333 CB 1.404 7 residues pruned to eliminate duplicates Z: 6 3.685 1.739 0.063 0.483 1.000 0.600 CB 0.908 Z: 8 6.180 1.467 0.569 0.785 0.857 0.571 N 0.921 8 residues pruned to eliminate duplicates Z: 19 26.181 1.823 0.688 0.908 1.000 0.889 CB 1.424 19 residues pruned to eliminate duplicates Z: 13 15.628 1.731 0.757 0.901 1.000 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 31 21.506 1.800 0.590 0.732 0.833 0.667 CB 1.337 28 residues pruned to eliminate duplicates Z: 11 14.048 1.834 0.373 0.805 1.000 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 26 14.762 1.806 0.633 0.528 0.800 0.560 CB 1.217 29 residues pruned to eliminate duplicates Z: 8 5.925 1.518 0.323 0.730 0.857 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 14 24.675 1.806 0.728 0.852 1.000 0.692 CB 1.622 14 residues pruned to eliminate duplicates Z: 12 15.949 1.779 0.507 0.818 1.000 0.545 N 1.361 12 residues pruned to eliminate duplicates Z: 7 9.513 1.652 0.620 0.789 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 19 27.480 1.824 0.992 0.918 1.000 0.611 CB 1.257 19 residues pruned to eliminate duplicates Z: 9 6.879 1.616 0.493 0.771 1.000 0.500 CB 0.793 9 residues pruned to eliminate duplicates Z: 57 21.176 1.814 0.557 0.508 0.839 0.536 CB 1.184 48 residues pruned to eliminate duplicates Z: 6 7.542 1.771 0.820 0.880 1.000 1.000 CB 0.759 Z: 15 14.966 1.646 0.654 0.855 0.929 0.286 CB 1.168 15 residues pruned to eliminate duplicates Z: 27 19.465 1.750 0.749 0.648 0.846 0.538 CB 1.284 27 residues pruned to eliminate duplicates Z: 21 19.284 1.618 0.659 0.923 1.000 0.900 CB 1.129 19 residues pruned to eliminate duplicates Z: 18 7.310 1.590 0.433 0.302 0.824 0.647 CB 1.178 15 residues pruned to eliminate duplicates Z: 15 8.224 1.752 0.514 0.659 0.929 0.714 CB 0.770 15 residues pruned to eliminate duplicates Z: 12 8.084 1.644 0.453 0.838 0.727 0.455 CB 1.049 12 residues pruned to eliminate duplicates Z: 10 11.915 1.762 0.826 0.891 1.000 0.778 CB 0.887 10 residues pruned to eliminate duplicates Z: 15 16.476 1.763 0.885 0.700 0.929 0.500 CB 1.190 15 residues pruned to eliminate duplicates Z: 20 19.962 1.647 0.989 0.927 1.000 0.737 CB 0.979 20 residues pruned to eliminate duplicates Z: 6 4.286 1.483 0.142 0.655 1.000 0.400 CB 0.980 Z: 15 15.377 1.881 0.438 0.853 0.929 0.857 CB 1.209 15 residues pruned to eliminate duplicates Z: 21 14.332 1.772 0.767 0.515 0.900 0.550 CB 1.121 21 residues pruned to eliminate duplicates Z: 15 8.518 1.528 0.960 0.539 0.714 0.500 CB 1.024 15 residues pruned to eliminate duplicates Z: 7 5.694 1.774 0.401 0.832 1.000 0.667 CB 0.702 Z: 14 16.062 1.769 0.536 0.873 0.923 0.692 CB 1.294 14 residues pruned to eliminate duplicates Z: 8 8.599 1.582 0.767 0.733 0.714 0.714 CA 1.319 8 residues pruned to eliminate duplicates Z: 18 28.625 1.827 1.009 0.904 1.000 0.647 CB 1.347 18 residues pruned to eliminate duplicates Z: 18 27.087 1.864 0.740 0.904 1.000 0.824 CB 1.443 18 residues pruned to eliminate duplicates 7 1.854 1.344 0.183 0.390 0.833 0.500 CB 0.642 ? Z: 11 10.012 1.542 0.427 0.881 1.000 0.800 CB 1.042 11 residues pruned to eliminate duplicates Z: 19 16.633 1.607 0.806 0.839 0.944 0.611 CB 1.068 19 residues pruned to eliminate duplicates Z: 15 17.432 1.806 0.477 0.782 0.929 0.857 CA 1.467 14 residues pruned to eliminate duplicates Z: 8 10.063 1.557 0.566 0.891 1.000 0.857 N 1.121 8 residues pruned to eliminate duplicates Z: 6 3.820 1.544 0.390 0.617 0.800 0.600 CB 0.892 Z: 18 25.431 1.815 0.607 0.928 1.000 0.941 CB 1.481 18 residues pruned to eliminate duplicates Z: 31 22.645 1.802 0.299 0.745 0.967 0.733 CB 1.468 32 residues pruned to eliminate duplicates 6 1.723 1.592 -0.154 0.331 0.800 0.400 CB 0.860 ? Z: 6 3.624 1.604 0.430 0.278 0.800 0.800 N 1.136 Z: 15 10.845 1.636 0.474 0.925 1.000 0.929 CB 0.843 15 residues pruned to eliminate duplicates Z: 22 17.710 1.771 0.711 0.634 0.905 0.571 CB 1.243 22 residues pruned to eliminate duplicates Z: 16 18.061 1.870 0.446 0.846 1.000 0.533 CB 1.282 16 residues pruned to eliminate duplicates Z: 12 13.729 1.801 0.918 0.802 0.818 0.818 CB 1.125 12 residues pruned to eliminate duplicates Z: 12 11.078 1.636 0.194 0.735 1.000 0.818 CA 1.384 12 residues pruned to eliminate duplicates Z: 22 16.997 1.914 0.489 0.585 0.762 0.571 CB 1.574 22 residues pruned to eliminate duplicates Z: 13 22.413 1.907 0.715 0.864 1.000 0.833 CB 1.450 13 residues pruned to eliminate duplicates Z: 15 10.084 1.698 0.433 0.555 1.000 0.571 CB 1.050 15 residues pruned to eliminate duplicates Z: 13 15.498 1.811 0.621 0.825 0.833 0.833 CB 1.380 13 residues pruned to eliminate duplicates 6 0.854 1.174 0.769 0.297 0.600 0.400 CB 0.385 ? Z: 14 13.913 1.654 0.457 0.818 0.846 0.846 CB 1.435 14 residues pruned to eliminate duplicates Z: 27 15.372 1.707 0.725 0.513 0.769 0.577 CB 1.314 27 residues pruned to eliminate duplicates Z: 12 12.526 1.641 0.548 0.861 1.000 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 15 14.096 1.635 0.958 0.911 1.000 0.714 CB 0.834 15 residues pruned to eliminate duplicates Z: 8 7.803 1.624 0.504 0.823 0.857 0.714 CB 1.065 8 residues pruned to eliminate duplicates Z: 19 23.507 1.865 0.562 0.918 1.000 0.778 CB 1.341 19 residues pruned to eliminate duplicates Z: 16 17.486 1.803 0.428 0.921 1.000 0.733 CB 1.234 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.245 1.682 -0.042 0.754 1.000 0.625 CB 0.742 8 residues pruned to eliminate duplicates Z: 10 4.929 1.678 0.037 0.717 1.000 0.667 CB 0.775 9 residues pruned to eliminate duplicates Z: 6 5.117 1.780 0.244 0.793 1.000 0.600 CB 0.799 6 residues pruned to eliminate duplicates Z: 9 6.263 1.757 0.538 0.826 1.000 0.875 CB 0.618 10 residues pruned to eliminate duplicates Z: 10 6.653 1.634 0.332 0.652 1.000 0.444 CB 0.885 9 residues pruned to eliminate duplicates Z: 9 5.978 1.790 0.013 0.762 1.000 0.875 CB 0.924 9 residues pruned to eliminate duplicates Z: 6 5.622 1.801 0.585 0.852 1.000 0.600 CB 0.652 7 residues pruned to eliminate duplicates Z: 7 8.074 1.610 0.739 0.876 1.000 0.833 CB 0.856 6 residues pruned to eliminate duplicates Z: 6 7.075 1.859 0.593 0.864 1.000 0.600 CB 0.783 6 residues pruned to eliminate duplicates Z: 7 5.652 1.580 0.201 0.714 0.833 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 14 8.185 1.582 0.379 0.596 0.846 0.692 CB 1.122 14 residues pruned to eliminate duplicates Z: 14 7.848 1.588 0.300 0.636 0.923 0.692 CB 1.006 14 residues pruned to eliminate duplicates Z: 23 16.243 1.646 0.455 0.741 0.955 0.682 CB 1.221 23 residues pruned to eliminate duplicates Z: 11 10.134 1.533 0.340 0.855 1.000 0.800 CB 1.151 10 residues pruned to eliminate duplicates Z: 10 8.293 1.583 0.368 0.833 0.778 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 14 9.572 1.659 0.257 0.665 0.923 0.615 CB 1.183 14 residues pruned to eliminate duplicates Z: 8 4.931 1.546 0.391 0.519 1.000 0.571 CB 0.851 8 residues pruned to eliminate duplicates Z: 21 14.603 1.603 0.422 0.715 0.950 0.650 CB 1.241 21 residues pruned to eliminate duplicates Z: 19 21.310 1.791 0.474 0.878 1.000 0.722 CB 1.381 19 residues pruned to eliminate duplicates Z: 24 16.612 1.645 0.469 0.696 0.957 0.565 CB 1.254 24 residues pruned to eliminate duplicates Z: 25 16.001 1.548 0.560 0.767 0.792 0.417 CB 1.348 25 residues pruned to eliminate duplicates Z: 23 19.499 1.751 0.480 0.777 0.955 0.682 CB 1.316 23 residues pruned to eliminate duplicates Z: 23 22.016 1.838 0.577 0.743 0.955 0.636 CB 1.364 23 residues pruned to eliminate duplicates Z: 11 12.835 1.552 0.793 0.684 1.000 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 23 16.179 1.671 0.575 0.718 0.864 0.500 CB 1.246 23 residues pruned to eliminate duplicates Z: 36 23.514 1.799 0.574 0.637 0.857 0.657 CB 1.439 36 residues pruned to eliminate duplicates Z: 20 18.584 1.820 0.648 0.716 0.895 0.737 CB 1.307 20 residues pruned to eliminate duplicates Z: 46 24.649 1.738 0.624 0.644 0.844 0.622 CB 1.348 46 residues pruned to eliminate duplicates Z: 19 22.178 1.895 0.773 0.751 0.944 0.833 CB 1.317 19 residues pruned to eliminate duplicates Z: 20 17.213 1.817 0.676 0.596 0.842 0.737 CB 1.405 20 residues pruned to eliminate duplicates Z: 37 17.961 1.742 0.593 0.544 0.778 0.500 CB 1.328 37 residues pruned to eliminate duplicates Z: 17 25.937 1.907 0.792 0.774 1.000 0.812 CB 1.489 17 residues pruned to eliminate duplicates Z: 36 19.244 1.738 0.716 0.582 0.800 0.486 CB 1.260 36 residues pruned to eliminate duplicates Z: 25 17.158 1.759 0.640 0.618 0.833 0.417 CB 1.303 25 residues pruned to eliminate duplicates Z: 24 20.218 1.739 0.798 0.611 0.913 0.522 CB 1.329 24 residues pruned to eliminate duplicates Z: 19 20.734 1.901 0.776 0.735 0.889 0.722 CB 1.318 19 residues pruned to eliminate duplicates Z: 20 21.675 1.813 0.922 0.737 0.842 0.526 CB 1.370 20 residues pruned to eliminate duplicates Z: 16 18.929 1.764 1.084 0.629 0.867 0.400 CB 1.358 16 residues pruned to eliminate duplicates Z: 19 23.610 1.865 0.969 0.739 0.889 0.611 CB 1.376 19 residues pruned to eliminate duplicates Z: 33 20.522 1.739 0.626 0.624 0.844 0.594 CB 1.353 33 residues pruned to eliminate duplicates Z: 34 17.676 1.721 0.683 0.592 0.758 0.485 CB 1.284 34 residues pruned to eliminate duplicates Z: 8 4.758 1.619 0.122 0.339 0.857 0.143 O 1.377 8 residues pruned to eliminate duplicates Z: 37 26.511 1.747 0.635 0.679 0.944 0.639 CB 1.389 37 residues pruned to eliminate duplicates Z: 35 27.549 1.815 0.657 0.759 0.912 0.618 CB 1.369 34 residues pruned to eliminate duplicates Z: 14 19.672 1.814 0.546 0.857 0.923 0.846 CB 1.553 15 residues pruned to eliminate duplicates Z: 14 17.006 1.763 0.416 0.848 0.923 0.846 CB 1.518 14 residues pruned to eliminate duplicates Z: 14 20.400 1.838 0.469 0.892 1.000 0.923 CB 1.505 14 residues pruned to eliminate duplicates Z: 15 16.344 1.784 0.744 0.761 0.786 0.571 CB 1.417 15 residues pruned to eliminate duplicates Z: 36 26.089 1.856 0.533 0.767 0.857 0.657 CB 1.427 36 residues pruned to eliminate duplicates Z: 38 29.498 1.774 0.691 0.734 0.919 0.649 CB 1.426 38 residues pruned to eliminate duplicates Z: 35 27.836 1.821 0.718 0.723 0.912 0.706 CB 1.369 35 residues pruned to eliminate duplicates Z: 14 20.102 1.830 0.556 0.864 0.923 0.846 CB 1.555 14 residues pruned to eliminate duplicates Z: 13 17.790 1.809 0.513 0.828 0.917 0.917 CB 1.541 13 residues pruned to eliminate duplicates Z: 36 24.823 1.817 0.699 0.688 0.829 0.571 CB 1.381 36 residues pruned to eliminate duplicates Z: 9 4.887 1.754 0.401 0.350 0.875 0.125 CB 0.945 9 residues pruned to eliminate duplicates Z: 11 6.246 1.755 0.680 0.380 0.700 0.500 CB 1.088 11 residues pruned to eliminate duplicates Z: 14 6.087 1.684 0.583 0.477 0.692 0.538 CB 0.936 14 residues pruned to eliminate duplicates Z: 11 5.219 1.644 0.912 0.407 0.700 0.500 CB 0.827 11 residues pruned to eliminate duplicates Z: 10 10.463 1.841 1.071 0.436 0.889 0.444 CB 1.099 10 residues pruned to eliminate duplicates Z: 14 7.784 1.691 0.669 0.397 0.769 0.462 CB 1.108 14 residues pruned to eliminate duplicates Z: 14 5.992 1.714 0.425 0.382 0.692 0.231 CB 1.114 14 residues pruned to eliminate duplicates Z: 16 9.252 1.582 0.573 0.525 0.800 0.467 CB 1.171 13 residues pruned to eliminate duplicates Z: 12 12.264 1.747 0.589 0.716 0.909 0.545 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 3.132 1.445 0.219 0.302 0.800 0.400 O 1.239 5 residues pruned to eliminate duplicates Z: 6 2.241 0.963 0.356 0.448 1.000 1.000 O 0.809 5 residues pruned to eliminate duplicates Z: 6 2.602 1.618 0.000 0.299 0.800 0.600 CB 1.125 3 residues pruned to eliminate duplicates Z: 8 5.310 1.650 0.077 0.535 1.000 0.286 CB 1.092 6 residues pruned to eliminate duplicates Z: 6 4.022 1.673 -0.083 0.772 1.000 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 17 5.701 1.702 0.282 0.359 0.750 0.375 CB 1.014 17 residues pruned to eliminate duplicates Z: 18 5.242 1.703 0.490 0.395 0.647 0.353 CB 0.865 18 residues pruned to eliminate duplicates Z: 7 3.881 1.630 0.084 0.777 1.000 0.667 CB 0.702 7 residues pruned to eliminate duplicates Z: 14 8.572 1.885 0.262 0.627 0.846 0.462 CB 1.049 13 residues pruned to eliminate duplicates Z: 9 10.643 1.989 0.480 0.752 1.000 0.875 CB 1.021 9 residues pruned to eliminate duplicates Z: 15 8.001 1.841 0.125 0.513 0.857 0.571 CB 1.189 15 residues pruned to eliminate duplicates Z: 14 7.944 1.881 0.197 0.630 0.846 0.615 CB 1.024 14 residues pruned to eliminate duplicates Z: 7 9.173 2.133 -0.124 0.804 1.000 0.500 CA 1.536 7 residues pruned to eliminate duplicates Z: 10 7.119 2.014 -0.014 0.661 0.889 0.444 CB 1.158 10 residues pruned to eliminate duplicates Z: 13 5.633 1.907 0.368 0.571 0.667 0.500 CB 0.873 13 residues pruned to eliminate duplicates Z: 9 6.596 1.982 0.096 0.707 0.750 0.500 CB 1.185 9 residues pruned to eliminate duplicates Z: 11 5.128 1.949 0.115 0.595 0.700 0.600 CB 0.974 11 residues pruned to eliminate duplicates Z: 18 15.036 1.925 0.387 0.736 0.941 0.588 CB 1.174 18 residues pruned to eliminate duplicates Z: 8 12.552 1.775 0.624 0.802 0.857 0.857 CB 1.475 8 residues pruned to eliminate duplicates Z: 6 12.592 1.924 0.514 0.820 1.000 0.800 CB 1.465 6 residues pruned to eliminate duplicates Z: 12 8.294 1.717 0.634 0.528 0.818 0.455 CB 1.060 12 residues pruned to eliminate duplicates Z: 8 13.556 1.886 0.427 0.901 1.000 1.000 CB 1.359 8 residues pruned to eliminate duplicates Z: 8 13.249 1.897 0.481 0.728 1.000 0.714 CB 1.452 8 residues pruned to eliminate duplicates Z: 9 10.035 1.782 0.770 0.702 0.750 0.625 N 1.248 9 residues pruned to eliminate duplicates Z: 19 11.423 1.796 0.554 0.439 0.833 0.556 CB 1.234 19 residues pruned to eliminate duplicates Z: 14 14.105 1.884 0.725 0.512 0.923 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 19 11.209 1.809 0.573 0.444 0.833 0.500 CB 1.180 19 residues pruned to eliminate duplicates Z: 28 15.954 1.881 0.665 0.549 0.741 0.519 CB 1.262 28 residues pruned to eliminate duplicates Z: 19 8.537 1.746 0.454 0.377 0.833 0.500 CB 1.084 19 residues pruned to eliminate duplicates Z: 37 15.752 1.853 0.376 0.432 0.833 0.556 CB 1.325 34 residues pruned to eliminate duplicates Z: 12 15.921 2.032 0.550 0.763 0.818 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 17 11.805 1.941 0.279 0.527 0.875 0.688 CB 1.323 17 residues pruned to eliminate duplicates Z: 28 19.480 1.822 0.528 0.595 0.889 0.704 CB 1.383 28 residues pruned to eliminate duplicates Z: 34 12.913 1.858 0.311 0.403 0.818 0.364 CB 1.249 34 residues pruned to eliminate duplicates Z: 24 18.807 1.916 0.555 0.558 0.913 0.565 CB 1.362 24 residues pruned to eliminate duplicates Z: 36 19.120 1.903 0.581 0.533 0.829 0.629 CB 1.255 36 residues pruned to eliminate duplicates Z: 43 16.686 1.884 0.356 0.563 0.810 0.500 CB 1.171 43 residues pruned to eliminate duplicates Z: 49 21.407 1.917 0.528 0.509 0.812 0.521 CB 1.286 49 residues pruned to eliminate duplicates Z: 25 21.791 1.925 0.477 0.652 0.917 0.708 CB 1.481 25 residues pruned to eliminate duplicates Z: 23 11.974 1.847 0.429 0.430 0.818 0.455 CB 1.271 23 residues pruned to eliminate duplicates Z: 26 19.186 1.895 0.553 0.585 0.880 0.720 CB 1.367 26 residues pruned to eliminate duplicates Z: 27 17.767 1.899 0.624 0.537 0.846 0.538 CB 1.288 27 residues pruned to eliminate duplicates Z: 45 17.598 1.857 0.383 0.563 0.841 0.591 CB 1.156 45 residues pruned to eliminate duplicates Z: 27 16.088 1.875 0.484 0.517 0.885 0.538 CB 1.260 27 residues pruned to eliminate duplicates Z: 15 8.217 1.893 0.159 0.479 0.786 0.500 CB 1.302 15 residues pruned to eliminate duplicates Z: 16 8.147 1.740 0.391 0.346 1.000 0.533 CB 1.027 16 residues pruned to eliminate duplicates Z: 17 12.632 1.951 0.355 0.508 0.875 0.625 CB 1.355 17 residues pruned to eliminate duplicates Z: 15 11.835 2.002 0.232 0.604 0.857 0.571 CB 1.355 15 residues pruned to eliminate duplicates Z: 9 7.326 1.834 0.505 0.475 0.750 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 14 14.639 1.987 0.364 0.674 0.923 0.462 CB 1.382 14 residues pruned to eliminate duplicates Z: 19 11.123 1.872 0.374 0.493 0.778 0.389 CB 1.320 19 residues pruned to eliminate duplicates Z: 18 13.186 1.844 0.481 0.515 0.941 0.471 CB 1.226 18 residues pruned to eliminate duplicates Z: 27 16.901 1.794 0.563 0.523 0.846 0.500 CB 1.366 25 residues pruned to eliminate duplicates Z: 12 17.050 1.803 0.501 0.811 0.909 0.636 O 1.594 12 residues pruned to eliminate duplicates Z: 21 11.075 1.818 0.349 0.475 0.900 0.550 CB 1.150 21 residues pruned to eliminate duplicates Z: 19 12.120 1.820 0.396 0.514 0.889 0.556 CB 1.247 19 residues pruned to eliminate duplicates Z: 15 15.991 1.939 0.526 0.633 1.000 0.500 CB 1.275 15 residues pruned to eliminate duplicates Z: 11 6.519 1.672 0.220 0.338 1.000 0.100 CB 1.206 11 residues pruned to eliminate duplicates Z: 26 9.581 1.804 0.359 0.342 0.760 0.400 CB 1.222 26 residues pruned to eliminate duplicates Z: 39 14.974 1.747 0.587 0.497 0.816 0.474 CB 1.077 39 residues pruned to eliminate duplicates Z: 24 13.054 1.822 0.426 0.509 0.957 0.565 CB 1.085 24 residues pruned to eliminate duplicates Z: 20 7.374 1.652 0.233 0.354 0.789 0.316 CB 1.231 20 residues pruned to eliminate duplicates Z: 11 4.647 1.665 0.472 0.304 0.700 0.300 N 1.065 11 residues pruned to eliminate duplicates Z: 15 16.207 1.769 0.623 0.627 0.929 0.643 CB 1.442 15 residues pruned to eliminate duplicates Z: 44 25.522 1.818 0.412 0.709 0.907 0.581 CB 1.384 44 residues pruned to eliminate duplicates Z: 12 10.200 1.729 0.604 0.423 0.818 0.455 CB 1.469 12 residues pruned to eliminate duplicates Z: 27 16.293 1.790 0.391 0.636 0.846 0.692 CB 1.335 27 residues pruned to eliminate duplicates Z: 22 9.482 1.634 0.484 0.431 0.714 0.524 CB 1.283 22 residues pruned to eliminate duplicates Z: 16 12.818 1.778 0.294 0.561 0.933 0.533 CB 1.452 16 residues pruned to eliminate duplicates Z: 17 9.768 1.751 0.257 0.540 0.875 0.625 CB 1.220 17 residues pruned to eliminate duplicates Z: 11 11.775 1.901 0.149 0.796 0.900 0.900 CB 1.462 11 residues pruned to eliminate duplicates Z: 33 26.904 1.862 0.425 0.797 0.969 0.781 CB 1.427 33 residues pruned to eliminate duplicates Z: 36 25.282 1.810 0.416 0.737 0.943 0.514 CB 1.430 36 residues pruned to eliminate duplicates Z: 16 13.067 1.673 0.462 0.628 0.933 0.533 CB 1.311 16 residues pruned to eliminate duplicates Z: 52 31.857 1.877 0.536 0.682 0.941 0.647 CB 1.392 52 residues pruned to eliminate duplicates Z: 38 24.927 1.827 0.491 0.670 0.919 0.568 CB 1.400 38 residues pruned to eliminate duplicates Z: 33 27.528 1.877 0.344 0.804 1.000 0.656 CB 1.480 33 residues pruned to eliminate duplicates Z: 34 27.774 1.860 0.485 0.784 0.970 0.636 CB 1.406 34 residues pruned to eliminate duplicates Z: 33 27.318 1.857 0.396 0.825 0.938 0.656 CB 1.500 33 residues pruned to eliminate duplicates Z: 33 27.600 1.879 0.541 0.811 0.906 0.594 CB 1.418 33 residues pruned to eliminate duplicates Z: 22 22.656 1.853 0.492 0.868 0.952 0.714 CB 1.372 22 residues pruned to eliminate duplicates Z: 48 23.965 1.773 0.551 0.576 0.830 0.383 CB 1.424 48 residues pruned to eliminate duplicates Z: 18 17.859 1.906 0.557 0.674 0.824 0.588 CB 1.510 18 residues pruned to eliminate duplicates Z: 23 19.487 1.799 0.691 0.616 0.818 0.591 CB 1.495 23 residues pruned to eliminate duplicates Z: 18 22.400 1.777 0.841 0.723 0.941 0.647 N 1.443 18 residues pruned to eliminate duplicates Z: 21 17.997 1.817 0.792 0.624 0.800 0.700 CB 1.374 21 residues pruned to eliminate duplicates Z: 17 22.942 1.888 0.777 0.745 0.938 0.812 CB 1.465 17 residues pruned to eliminate duplicates Z: 22 23.148 1.757 1.024 0.626 0.905 0.762 CB 1.394 22 residues pruned to eliminate duplicates Z: 22 17.633 1.781 0.916 0.561 0.857 0.571 CB 1.240 22 residues pruned to eliminate duplicates Z: 23 22.851 1.801 0.895 0.814 0.909 0.636 CB 1.195 23 residues pruned to eliminate duplicates Z: 15 21.780 1.932 0.829 0.797 0.857 0.500 CB 1.482 15 residues pruned to eliminate duplicates Z: 16 22.195 1.899 1.071 0.819 0.800 0.533 CB 1.381 16 residues pruned to eliminate duplicates Z: 25 22.248 1.793 0.822 0.723 0.875 0.542 CB 1.299 25 residues pruned to eliminate duplicates Z: 24 21.326 1.819 0.756 0.600 0.870 0.478 N 1.455 24 residues pruned to eliminate duplicates Z: 18 21.787 1.846 0.994 0.701 0.882 0.588 CB 1.355 18 residues pruned to eliminate duplicates Z: 21 23.076 1.818 0.897 0.682 0.900 0.450 CB 1.406 21 residues pruned to eliminate duplicates Z: 45 23.262 1.754 0.569 0.600 0.909 0.568 CB 1.275 45 residues pruned to eliminate duplicates Z: 12 4.364 1.603 0.291 0.271 0.636 0.364 CB 1.296 Z: 13 10.384 1.821 0.152 0.861 0.917 0.750 CB 1.145 25 residues pruned to eliminate duplicates Z: 15 11.862 1.779 0.290 0.712 0.929 0.643 CB 1.228 15 residues pruned to eliminate duplicates Z: 14 11.564 1.788 0.244 0.743 0.923 0.692 CB 1.256 14 residues pruned to eliminate duplicates Z: 13 9.798 1.859 0.077 0.730 0.917 0.833 CB 1.254 13 residues pruned to eliminate duplicates Z: 14 12.077 1.864 0.238 0.683 0.923 0.538 CB 1.329 14 residues pruned to eliminate duplicates Z: 16 11.107 1.726 0.169 0.753 0.933 0.800 CB 1.215 16 residues pruned to eliminate duplicates Z: 12 11.267 1.876 0.172 0.873 0.909 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 19 11.748 1.668 0.205 0.700 0.944 0.556 CB 1.215 19 residues pruned to eliminate duplicates Z: 12 14.942 1.916 0.673 0.792 0.818 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 13 18.378 1.905 0.374 0.932 1.000 0.750 CB 1.415 13 residues pruned to eliminate duplicates Z: 13 15.279 1.851 0.709 0.833 0.833 0.417 CB 1.255 13 residues pruned to eliminate duplicates Z: 13 4.704 1.624 0.353 0.668 0.917 0.750 CB 0.577 9 residues pruned to eliminate duplicates Z: 14 13.836 1.845 0.454 0.849 0.846 0.615 CB 1.253 14 residues pruned to eliminate duplicates Z: 26 18.716 1.793 0.747 0.487 0.840 0.520 CB 1.441 26 residues pruned to eliminate duplicates Z: 31 21.557 1.774 0.745 0.557 0.867 0.500 CB 1.388 30 residues pruned to eliminate duplicates Z: 14 20.510 1.745 0.694 0.854 1.000 0.769 N 1.422 13 residues pruned to eliminate duplicates Z: 12 21.213 1.917 0.650 0.896 0.909 0.727 CB 1.593 12 residues pruned to eliminate duplicates Z: 26 21.382 1.855 0.788 0.503 0.840 0.520 CB 1.530 27 residues pruned to eliminate duplicates Z: 12 26.498 1.983 0.844 0.863 1.000 0.818 CB 1.603 12 residues pruned to eliminate duplicates Z: 21 23.444 1.854 0.730 0.608 0.950 0.650 N 1.552 21 residues pruned to eliminate duplicates Z: 20 23.818 1.926 0.799 0.662 0.895 0.737 CB 1.516 20 residues pruned to eliminate duplicates Z: 22 25.691 1.952 0.784 0.700 0.857 0.762 CB 1.565 22 residues pruned to eliminate duplicates Z: 11 22.740 1.963 0.670 0.838 1.000 0.700 CB 1.639 11 residues pruned to eliminate duplicates Z: 15 17.644 1.807 0.645 0.693 1.000 0.714 CB 1.329 15 residues pruned to eliminate duplicates Z: 20 22.848 1.972 0.833 0.626 0.895 0.632 CB 1.440 20 residues pruned to eliminate duplicates Z: 20 24.665 1.991 0.714 0.692 0.895 0.789 CB 1.555 20 residues pruned to eliminate duplicates Z: 23 26.591 1.949 0.751 0.733 0.909 0.727 CB 1.483 23 residues pruned to eliminate duplicates Z: 27 22.676 1.876 0.737 0.668 0.846 0.615 CB 1.380 26 residues pruned to eliminate duplicates Z: 20 24.279 1.830 0.877 0.918 1.000 0.737 CB 1.144 20 residues pruned to eliminate duplicates Z: 22 22.746 1.908 0.802 0.742 0.952 0.619 CB 1.221 22 residues pruned to eliminate duplicates Z: 23 28.642 1.902 0.859 0.755 0.955 0.591 CB 1.441 23 residues pruned to eliminate duplicates Z: 44 24.159 1.801 0.757 0.585 0.884 0.581 CB 1.214 44 residues pruned to eliminate duplicates Z: 23 21.212 1.788 0.753 0.766 0.955 0.545 CB 1.194 23 residues pruned to eliminate duplicates Z: 15 13.251 1.801 0.884 0.582 0.714 0.429 CB 1.350 15 residues pruned to eliminate duplicates Z: 18 22.388 1.840 1.079 0.861 1.000 0.588 CB 1.043 18 residues pruned to eliminate duplicates Z: 32 32.678 1.876 0.965 0.800 0.968 0.710 CB 1.265 33 residues pruned to eliminate duplicates Z: 19 25.387 1.782 1.125 0.941 1.000 0.778 CB 1.097 19 residues pruned to eliminate duplicates Z: 32 29.370 1.822 0.870 0.775 0.935 0.710 CB 1.298 32 residues pruned to eliminate duplicates Z: 31 33.246 1.891 0.910 0.802 0.933 0.667 CB 1.383 31 residues pruned to eliminate duplicates Z: 19 23.460 1.795 0.821 0.891 1.000 0.722 CB 1.216 19 residues pruned to eliminate duplicates Z: 9 7.206 1.747 0.285 0.644 0.875 0.625 CB 1.134 9 residues pruned to eliminate duplicates Z: 30 24.543 1.905 0.836 0.672 0.862 0.586 CB 1.290 30 residues pruned to eliminate duplicates Z: 28 19.301 1.794 0.644 0.637 0.889 0.630 CB 1.245 28 residues pruned to eliminate duplicates Z: 17 19.473 1.826 0.979 0.666 0.938 0.375 CB 1.233 17 residues pruned to eliminate duplicates Z: 9 12.670 1.808 0.710 0.644 0.875 0.625 CB 1.447 9 residues pruned to eliminate duplicates 8 0.910 1.618 0.581 0.389 0.857 0.286 CB 0.176 ? Z: 28 16.809 1.889 0.501 0.563 0.852 0.444 CB 1.260 28 residues pruned to eliminate duplicates Z: 33 15.883 1.756 0.494 0.507 0.906 0.469 CB 1.173 33 residues pruned to eliminate duplicates Z: 28 15.609 1.865 0.438 0.492 0.852 0.519 CB 1.326 28 residues pruned to eliminate duplicates Z: 40 19.326 1.859 0.424 0.555 0.821 0.564 CB 1.350 40 residues pruned to eliminate duplicates Z: 25 15.634 1.828 0.386 0.577 0.833 0.542 CB 1.403 25 residues pruned to eliminate duplicates Z: 28 19.067 1.940 0.442 0.477 0.926 0.444 CB 1.450 28 residues pruned to eliminate duplicates Z: 14 9.448 1.887 0.270 0.556 0.846 0.462 CB 1.223 14 residues pruned to eliminate duplicates Z: 33 22.661 1.924 0.541 0.567 0.906 0.531 CB 1.397 33 residues pruned to eliminate duplicates Z: 30 16.327 1.873 0.568 0.472 0.862 0.552 CB 1.232 30 residues pruned to eliminate duplicates Z: 26 17.809 1.869 0.368 0.580 1.000 0.640 CB 1.289 26 residues pruned to eliminate duplicates Z: 29 18.671 1.902 0.618 0.527 0.893 0.536 CB 1.251 29 residues pruned to eliminate duplicates Z: 28 18.741 1.892 0.481 0.581 0.963 0.630 CB 1.236 28 residues pruned to eliminate duplicates Z: 26 18.647 1.910 0.725 0.483 0.840 0.440 CB 1.371 26 residues pruned to eliminate duplicates Z: 34 17.290 1.898 0.540 0.545 0.848 0.667 CB 1.161 34 residues pruned to eliminate duplicates Z: 18 12.561 1.901 0.555 0.349 0.882 0.471 CB 1.376 18 residues pruned to eliminate duplicates Z: 31 20.824 1.922 0.413 0.577 0.933 0.533 CB 1.393 31 residues pruned to eliminate duplicates Z: 35 19.681 1.885 0.517 0.573 0.912 0.529 CB 1.207 35 residues pruned to eliminate duplicates Z: 45 21.269 1.855 0.581 0.465 0.864 0.364 CB 1.312 45 residues pruned to eliminate duplicates Z: 19 11.439 1.922 0.506 0.326 0.833 0.500 CB 1.354 19 residues pruned to eliminate duplicates Z: 24 15.769 1.856 0.530 0.542 0.913 0.522 CB 1.217 24 residues pruned to eliminate duplicates Z: 17 12.751 1.846 0.644 0.441 0.938 0.500 CB 1.190 17 residues pruned to eliminate duplicates Z: 29 16.378 1.871 0.435 0.578 0.786 0.607 CB 1.362 29 residues pruned to eliminate duplicates Z: 32 19.697 1.897 0.444 0.561 0.935 0.516 CB 1.301 32 residues pruned to eliminate duplicates Z: 17 24.695 1.999 0.789 0.661 0.938 0.625 CB 1.586 17 residues pruned to eliminate duplicates Z: 30 25.938 1.947 0.595 0.616 0.931 0.690 CB 1.492 48 residues pruned to eliminate duplicates Z: 14 24.892 1.901 0.762 0.885 1.000 0.846 CB 1.489 13 residues pruned to eliminate duplicates Z: 15 24.075 1.875 0.831 0.898 1.000 0.857 CB 1.340 15 residues pruned to eliminate duplicates Z: 35 19.758 1.883 0.498 0.537 0.853 0.559 CB 1.358 35 residues pruned to eliminate duplicates Z: 31 21.972 1.939 0.466 0.612 0.867 0.633 CB 1.463 31 residues pruned to eliminate duplicates Z: 36 19.942 1.935 0.370 0.579 0.829 0.600 CB 1.423 36 residues pruned to eliminate duplicates Z: 36 20.527 1.928 0.518 0.522 0.886 0.571 CB 1.310 36 residues pruned to eliminate duplicates Z: 41 19.532 1.918 0.464 0.514 0.850 0.525 CB 1.277 41 residues pruned to eliminate duplicates Z: 43 20.318 1.898 0.479 0.551 0.857 0.500 CB 1.240 43 residues pruned to eliminate duplicates Z: 45 22.456 1.904 0.592 0.527 0.841 0.455 CB 1.292 45 residues pruned to eliminate duplicates Z: 32 17.137 1.942 0.478 0.506 0.742 0.516 CB 1.438 32 residues pruned to eliminate duplicates Z: 24 17.965 1.977 0.713 0.555 0.826 0.565 CB 1.270 24 residues pruned to eliminate duplicates Z: 42 18.223 1.813 0.606 0.453 0.829 0.439 CB 1.236 42 residues pruned to eliminate duplicates Z: 21 13.988 1.851 0.628 0.659 0.850 0.350 CB 1.054 13 residues pruned to eliminate duplicates Z: 8 15.702 1.736 0.950 0.864 1.000 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 8 10.174 1.849 0.737 0.739 0.857 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 41 23.779 1.949 0.577 0.538 0.900 0.450 CB 1.310 40 residues pruned to eliminate duplicates Z: 12 9.446 1.952 0.065 0.805 1.000 0.818 CB 1.050 12 residues pruned to eliminate duplicates Z: 19 15.270 1.882 0.608 0.644 0.944 0.611 CB 1.100 19 residues pruned to eliminate duplicates Z: 24 13.250 1.900 0.414 0.622 0.826 0.652 CB 1.110 24 residues pruned to eliminate duplicates Z: 11 9.329 1.992 0.155 0.802 0.900 0.700 CB 1.094 11 residues pruned to eliminate duplicates Z: 11 11.103 2.004 0.197 0.831 1.000 0.800 CB 1.100 11 residues pruned to eliminate duplicates Z: 8 10.022 2.010 0.544 0.824 0.857 0.714 CB 1.075 8 residues pruned to eliminate duplicates Z: 13 10.413 1.875 0.127 0.668 1.000 0.833 CB 1.217 13 residues pruned to eliminate duplicates Z: 13 10.457 1.887 0.321 0.701 1.000 0.667 CB 1.008 13 residues pruned to eliminate duplicates Z: 12 11.110 1.945 0.356 0.734 1.000 0.818 CB 1.030 12 residues pruned to eliminate duplicates Z: 10 7.125 1.823 0.491 0.648 0.778 0.556 CB 0.979 10 residues pruned to eliminate duplicates Z: 56 26.884 1.904 0.467 0.626 0.891 0.564 CB 1.293 56 residues pruned to eliminate duplicates Z: 22 11.663 1.762 0.441 0.628 0.762 0.571 CB 1.167 22 residues pruned to eliminate duplicates Z: 17 19.750 1.951 0.443 0.883 0.938 0.812 CB 1.353 17 residues pruned to eliminate duplicates Z: 16 16.364 1.909 0.371 0.822 0.933 0.667 CB 1.309 16 residues pruned to eliminate duplicates Z: 18 15.993 1.901 0.323 0.770 1.000 0.765 CB 1.214 18 residues pruned to eliminate duplicates Z: 19 15.646 1.874 0.389 0.763 0.944 0.778 CB 1.188 19 residues pruned to eliminate duplicates Z: 30 20.132 1.854 0.590 0.707 0.931 0.690 CB 1.129 30 residues pruned to eliminate duplicates 6 1.846 1.691 0.601 0.112 0.600 0.400 CB 0.830 ? Z: 18 12.970 1.807 0.771 0.513 0.824 0.529 CB 1.178 18 residues pruned to eliminate duplicates Z: 21 16.018 1.827 0.842 0.510 0.900 0.550 CB 1.170 22 residues pruned to eliminate duplicates Z: 16 19.333 1.797 0.913 0.715 0.867 0.600 CB 1.380 15 residues pruned to eliminate duplicates Z: 17 19.583 1.637 0.807 0.725 1.000 0.875 CA 1.351 17 residues pruned to eliminate duplicates Z: 32 14.372 1.778 0.508 0.473 0.806 0.581 CB 1.228 32 residues pruned to eliminate duplicates Z: 17 11.742 1.846 0.647 0.504 0.875 0.625 CB 1.100 17 residues pruned to eliminate duplicates Z: 36 24.581 1.810 0.705 0.682 0.914 0.686 CB 1.246 36 residues pruned to eliminate duplicates Z: 16 18.087 1.863 0.822 0.587 1.000 0.800 CB 1.266 16 residues pruned to eliminate duplicates Z: 32 23.343 1.874 0.628 0.685 0.935 0.581 CB 1.240 32 residues pruned to eliminate duplicates Z: 26 14.661 1.812 0.367 0.562 0.880 0.720 CB 1.266 65 residues pruned to eliminate duplicates Z: 12 17.932 1.814 0.989 0.811 0.909 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 14 14.572 1.853 0.893 0.623 0.769 0.615 CB 1.333 14 residues pruned to eliminate duplicates Z: 17 9.824 1.688 0.812 0.410 0.688 0.312 N 1.283 17 residues pruned to eliminate duplicates Z: 56 27.709 1.907 0.657 0.587 0.836 0.600 CB 1.301 56 residues pruned to eliminate duplicates Z: 19 13.786 1.847 0.667 0.484 0.889 0.444 CB 1.207 19 residues pruned to eliminate duplicates Z: 30 23.713 1.827 0.788 0.640 0.931 0.552 CB 1.270 30 residues pruned to eliminate duplicates Z: 37 16.261 1.759 0.604 0.492 0.889 0.639 CB 1.089 37 residues pruned to eliminate duplicates Z: 16 4.356 1.546 0.466 0.117 0.800 0.267 CB 1.006 Z: 16 13.728 1.647 0.448 0.784 1.000 0.867 CB 1.158 27 residues pruned to eliminate duplicates Z: 14 17.727 1.831 0.644 0.799 1.000 0.769 CB 1.257 14 residues pruned to eliminate duplicates Z: 13 15.949 1.727 0.659 0.591 0.917 0.750 CB 1.607 13 residues pruned to eliminate duplicates Z: 16 13.891 1.774 0.394 0.716 0.933 0.800 CB 1.278 16 residues pruned to eliminate duplicates Z: 16 13.450 1.775 0.422 0.664 0.933 0.867 CB 1.267 16 residues pruned to eliminate duplicates Z: 18 15.851 1.770 0.522 0.647 0.941 0.824 CB 1.323 18 residues pruned to eliminate duplicates Z: 17 16.734 1.768 0.591 0.619 0.938 0.750 CB 1.418 17 residues pruned to eliminate duplicates Z: 18 17.876 1.756 0.746 0.639 0.882 0.647 N 1.407 18 residues pruned to eliminate duplicates Z: 15 17.933 1.810 0.624 0.711 1.000 0.714 CB 1.347 15 residues pruned to eliminate duplicates Z: 16 17.147 1.798 0.568 0.658 0.933 0.733 CB 1.453 16 residues pruned to eliminate duplicates Z: 18 18.603 1.767 0.703 0.636 0.941 0.765 CB 1.403 18 residues pruned to eliminate duplicates Z: 20 14.919 1.706 0.696 0.579 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 17 17.143 1.780 0.577 0.690 0.938 0.750 CB 1.369 17 residues pruned to eliminate duplicates 316 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 22 D: 12 E: 115 F: 16 G: 116 H: 15 CC for partial structure against native data = 35.27 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.521, Connect. = 0.686 for dens.mod. cycle 1 = 0.302, Contrast = 0.596, Connect. = 0.714 for dens.mod. cycle 2 = 0.302, Contrast = 0.722, Connect. = 0.751 for dens.mod. cycle 3 = 0.302, Contrast = 0.733, Connect. = 0.753 for dens.mod. cycle 4 = 0.302, Contrast = 0.747, Connect. = 0.754 for dens.mod. cycle 5 = 0.302, Contrast = 0.750, Connect. = 0.756 for dens.mod. cycle 6 = 0.302, Contrast = 0.754, Connect. = 0.757 for dens.mod. cycle 7 = 0.302, Contrast = 0.755, Connect. = 0.757 for dens.mod. cycle 8 = 0.302, Contrast = 0.757, Connect. = 0.758 for dens.mod. cycle 9 = 0.302, Contrast = 0.757, Connect. = 0.759 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.44 - 4.31 - 3.76 - 3.41 - 3.16 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.693 0.670 0.729 0.735 0.710 0.647 0.612 0.580 0.526 0.504 0.823 0.777 0.849 0.866 0.847 0.788 0.737 0.693 0.628 0.603 N 1916 1903 1912 1943 1945 1834 1911 1994 1831 1878 Estimated mean FOM = 0.641 Pseudo-free CC = 66.22 % Best trace (cycle 1 with CC 40.54%) was saved as ./2o08-2.5-parrot-hancs/2o08-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 2.0 - FFTs and peak-searches 6.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 313.7 - Tripeptide search 4281.1 - Chain tracing 0.0 - NCS analysis 11.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:05:30 Total time: 4614.44 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 77.29 Used memory is bytes: 15296464