null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:32:25 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: ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.ins Phases from ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.phi Native data from ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.hkl Listing output to ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.lst Phases output to ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.phs Poly-Ala trace output to ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 22068 Reflections read from file ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.phi 22068 Reflections read from file ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.hkl 22068 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by -0.000112h^2 +0.000399k^2 -0.000374l^2 +0.000000kl +0.000197hl +0.000000hk 47 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 64 x 128 x 46 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.759 = 0.294, Contrast = 0.190, Connect. = 0.548 for dens.mod. cycle 1 = 0.294, Contrast = 0.258, Connect. = 0.592 for dens.mod. cycle 2 = 0.294, Contrast = 0.359, Connect. = 0.655 for dens.mod. cycle 3 = 0.294, Contrast = 0.392, Connect. = 0.670 for dens.mod. cycle 4 = 0.294, Contrast = 0.411, Connect. = 0.680 for dens.mod. cycle 5 = 0.294, Contrast = 0.423, Connect. = 0.686 for dens.mod. cycle 6 = 0.294, Contrast = 0.431, Connect. = 0.691 for dens.mod. cycle 7 = 0.294, Contrast = 0.437, Connect. = 0.694 for dens.mod. cycle 8 = 0.294, Contrast = 0.441, Connect. = 0.696 for dens.mod. cycle 9 = 0.294, Contrast = 0.445, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2079 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 426 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.671 1.904 1.145 0.812 0.909 0.545 CA 1.403 B: 16 21.297 1.951 0.675 0.853 0.933 0.733 CB 1.333 C: 41 31.370 1.823 0.929 0.612 0.950 0.725 CA 1.336 D: 9 20.133 1.806 0.860 0.893 1.000 1.000 CB 1.521 E: 12 11.462 1.751 0.948 0.387 1.000 0.364 CB 1.142 F: 11 19.483 1.851 1.048 0.903 1.000 1.000 CB 1.158 G: 14 17.954 1.758 0.928 0.853 0.923 0.769 CA 1.176 14 residues pruned to eliminate duplicates H: 11 13.647 1.867 1.150 0.489 0.900 0.600 CA 1.208 I: 14 20.609 1.876 0.842 0.832 0.923 0.769 CA 1.346 12 residues pruned to eliminate duplicates J: 14 22.736 1.875 1.050 0.867 0.923 0.538 CB 1.300 14 residues pruned to eliminate duplicates K: 16 16.292 1.825 0.519 0.869 0.933 0.533 CA 1.188 16 residues pruned to eliminate duplicates L: 10 15.278 1.979 0.433 0.910 1.000 1.000 CA 1.273 10 residues pruned to eliminate duplicates M: 15 16.332 1.833 0.596 0.778 0.929 0.714 CB 1.258 N: 8 5.902 1.561 0.196 0.617 1.000 0.571 CB 1.070 O: 9 8.700 1.733 0.933 0.578 0.875 0.500 CB 0.974 P: 11 15.462 1.881 0.595 0.883 1.000 0.900 CB 1.178 11 residues pruned to eliminate duplicates Q: 23 12.137 1.793 0.773 0.424 0.818 0.500 CB 1.077 19 residues pruned to eliminate duplicates R: 16 13.563 1.775 0.536 0.830 0.933 0.733 CB 1.035 16 residues pruned to eliminate duplicates S: 11 14.247 1.798 0.708 0.794 0.900 0.500 CB 1.260 T: 7 13.212 1.756 0.947 0.823 1.000 0.667 CB 1.193 9 residues pruned to eliminate duplicates U: 16 18.311 1.934 0.509 0.840 0.867 0.733 CB 1.395 16 residues pruned to eliminate duplicates V: 19 21.806 1.853 0.689 0.932 0.944 0.889 CB 1.214 W: 19 19.648 1.833 0.557 0.928 0.944 0.722 CB 1.203 19 residues pruned to eliminate duplicates X: 11 19.995 1.890 1.033 0.910 0.900 0.700 CA 1.297 10 residues pruned to eliminate duplicates Y: 14 15.810 1.822 0.573 0.861 1.000 0.769 CB 1.124 Z: 7 4.740 1.536 0.197 0.535 0.833 0.500 N 1.220 Z: 12 7.877 1.685 0.587 0.404 0.818 0.636 CB 1.201 12 residues pruned to eliminate duplicates Z: 15 19.233 1.906 0.628 0.868 1.000 0.786 CA 1.211 15 residues pruned to eliminate duplicates Z: 12 25.809 1.802 1.277 0.918 1.000 0.727 CB 1.337 12 residues pruned to eliminate duplicates Z: 11 19.778 1.862 1.026 0.911 1.000 1.000 CB 1.175 11 residues pruned to eliminate duplicates Z: 21 17.399 1.741 0.424 0.876 0.950 0.950 CA 1.200 20 residues pruned to eliminate duplicates Z: 7 4.631 1.729 0.129 0.640 0.667 0.500 CB 1.275 6 residues pruned to eliminate duplicates Z: 16 20.774 1.760 0.859 0.867 1.000 0.933 CA 1.199 16 residues pruned to eliminate duplicates Z: 13 14.132 1.760 0.390 0.847 1.000 0.667 CA 1.238 Z: 13 14.732 1.745 0.760 0.862 1.000 0.917 CB 1.017 Z: 16 22.861 1.817 1.126 0.843 0.933 0.733 CA 1.220 Z: 11 19.395 1.859 1.044 0.849 1.000 0.700 CB 1.196 11 residues pruned to eliminate duplicates Z: 16 14.976 1.693 0.559 0.804 0.933 0.600 CA 1.203 15 residues pruned to eliminate duplicates Z: 15 18.867 1.806 0.966 0.920 1.000 0.857 CA 1.000 Z: 9 7.543 1.710 0.389 0.682 1.000 0.750 CB 0.950 8 residues pruned to eliminate duplicates Z: 17 23.809 1.870 0.823 0.931 1.000 0.875 CB 1.220 20 residues pruned to eliminate duplicates Z: 14 12.079 1.867 0.630 0.535 1.000 0.692 CB 1.064 6 residues pruned to eliminate duplicates Z: 16 23.718 1.871 0.914 0.921 1.000 0.867 CB 1.204 17 residues pruned to eliminate duplicates Z: 12 20.373 1.912 0.866 0.915 1.000 0.364 CB 1.217 12 residues pruned to eliminate duplicates Z: 20 18.619 1.808 0.528 0.906 0.947 0.895 CA 1.161 20 residues pruned to eliminate duplicates Z: 11 16.011 1.852 0.776 0.848 1.000 0.400 CB 1.142 11 residues pruned to eliminate duplicates Z: 11 15.763 1.900 0.497 0.891 1.000 0.900 CB 1.259 11 residues pruned to eliminate duplicates Z: 16 20.240 1.747 1.000 0.836 0.933 0.733 CA 1.200 16 residues pruned to eliminate duplicates Z: 13 20.095 1.996 0.708 0.881 0.917 0.667 CA 1.344 13 residues pruned to eliminate duplicates Z: 46 27.535 1.838 0.651 0.626 0.978 0.578 CB 1.228 31 residues pruned to eliminate duplicates Z: 12 11.272 1.718 0.236 0.911 1.000 0.818 CA 1.134 12 residues pruned to eliminate duplicates Z: 12 18.743 1.852 0.781 0.879 1.000 0.727 CB 1.243 12 residues pruned to eliminate duplicates Z: 9 10.847 1.790 0.394 0.899 1.000 0.875 CA 1.099 9 residues pruned to eliminate duplicates Z: 10 28.010 1.938 1.306 0.929 1.000 0.667 CA 1.462 14 residues pruned to eliminate duplicates Z: 6 5.045 1.605 0.194 0.772 0.800 0.400 N 1.157 Z: 18 27.797 1.850 0.924 0.952 1.000 0.824 CA 1.304 16 residues pruned to eliminate duplicates Z: 11 18.320 1.787 1.090 0.918 1.000 0.900 CB 1.094 Z: 13 19.132 1.880 1.067 0.848 0.917 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 12 12.962 1.697 0.393 0.919 1.000 0.909 CA 1.165 9 residues pruned to eliminate duplicates Z: 14 27.427 1.926 1.051 0.893 1.000 0.769 CA 1.382 15 residues pruned to eliminate duplicates Z: 20 23.116 1.827 0.763 0.926 0.947 0.947 CA 1.219 19 residues pruned to eliminate duplicates Z: 22 19.982 1.691 0.798 0.919 0.952 0.810 CA 1.061 22 residues pruned to eliminate duplicates Z: 20 15.898 1.854 0.498 0.728 0.947 0.842 CA 1.129 18 residues pruned to eliminate duplicates Z: 7 6.218 1.589 0.583 0.642 0.667 0.667 N 1.326 7 residues pruned to eliminate duplicates Z: 19 24.905 1.828 1.043 0.946 0.944 0.833 CB 1.151 18 residues pruned to eliminate duplicates Z: 9 7.909 1.617 1.021 0.644 0.875 0.750 CB 0.855 8 residues pruned to eliminate duplicates Z: 12 11.434 1.734 0.852 0.939 1.000 1.000 CB 0.746 11 residues pruned to eliminate duplicates Z: 16 15.115 1.729 0.829 0.904 1.000 0.933 CA 0.879 16 residues pruned to eliminate duplicates Z: 11 13.547 1.729 0.883 0.880 1.000 0.900 CA 0.953 11 residues pruned to eliminate duplicates Z: 9 3.957 1.449 0.759 0.446 0.750 0.625 CB 0.773 Z: 41 27.098 1.819 0.772 0.563 0.975 0.625 CA 1.283 41 residues pruned to eliminate duplicates Z: 15 19.778 1.750 1.055 0.907 1.000 0.786 CA 1.044 15 residues pruned to eliminate duplicates Z: 14 17.233 1.759 1.054 0.849 0.923 0.615 CA 1.063 14 residues pruned to eliminate duplicates Z: 15 18.454 1.744 1.034 0.917 0.929 0.571 CA 1.057 15 residues pruned to eliminate duplicates Z: 12 8.439 1.672 0.781 0.345 0.818 0.455 CB 1.236 Z: 17 20.203 1.658 1.017 0.910 1.000 0.625 CA 1.071 16 residues pruned to eliminate duplicates Z: 16 19.085 1.934 0.646 0.856 0.867 0.733 CA 1.318 16 residues pruned to eliminate duplicates Z: 10 8.019 1.603 0.774 0.482 0.889 0.556 CB 1.077 Z: 15 21.008 1.765 0.818 0.861 1.000 0.929 CA 1.285 15 residues pruned to eliminate duplicates Z: 12 13.762 1.793 0.431 0.930 1.000 0.818 CA 1.131 12 residues pruned to eliminate duplicates Z: 8 3.583 1.537 -0.035 0.347 0.857 0.571 CA 1.258 4 residues pruned to eliminate duplicates Z: 16 18.311 1.745 0.782 0.832 0.933 0.933 CA 1.224 16 residues pruned to eliminate duplicates Z: 8 17.204 1.866 0.760 0.900 1.000 0.857 CA 1.414 8 residues pruned to eliminate duplicates Z: 7 4.986 1.613 0.510 0.360 1.000 0.500 N 0.972 Z: 16 9.272 1.618 0.178 0.878 1.000 0.800 CA 0.912 16 residues pruned to eliminate duplicates Z: 6 4.893 1.546 0.596 0.615 1.000 0.400 CB 0.795 Z: 9 6.509 1.548 0.774 0.841 0.875 0.375 CB 0.714 Z: 11 13.565 1.691 0.788 0.722 1.000 1.000 CB 1.161 Z: 15 22.866 1.903 0.881 0.882 1.000 0.857 CA 1.235 15 residues pruned to eliminate duplicates Z: 11 18.530 1.758 1.098 0.887 1.000 0.800 CB 1.145 15 residues pruned to eliminate duplicates Z: 16 9.649 1.654 0.645 0.512 0.800 0.467 CB 1.131 13 residues pruned to eliminate duplicates Z: 16 23.214 1.870 0.978 0.876 0.933 0.733 CB 1.262 15 residues pruned to eliminate duplicates Z: 13 17.158 1.796 0.624 0.848 1.000 0.667 CA 1.260 13 residues pruned to eliminate duplicates Z: 15 13.649 1.713 0.539 0.812 0.929 0.714 CA 1.135 15 residues pruned to eliminate duplicates Z: 16 25.722 1.868 0.945 0.944 1.000 0.933 CB 1.266 16 residues pruned to eliminate duplicates Z: 14 9.952 1.587 0.500 0.859 0.846 0.769 CA 1.009 14 residues pruned to eliminate duplicates Z: 14 18.407 1.824 0.563 0.923 1.000 0.923 CA 1.258 14 residues pruned to eliminate duplicates Z: 11 14.556 1.677 0.573 0.901 1.000 0.600 CB 1.246 11 residues pruned to eliminate duplicates Z: 16 15.173 1.747 0.797 0.920 0.933 0.667 CA 0.941 16 residues pruned to eliminate duplicates Z: 9 11.776 1.454 0.778 0.870 1.000 0.875 CB 1.175 Z: 19 11.444 1.713 0.366 0.657 0.889 0.611 CA 1.120 19 residues pruned to eliminate duplicates Z: 12 8.846 1.608 0.753 0.498 0.909 0.545 CA 1.043 Z: 9 6.573 1.734 0.247 0.495 0.875 0.625 CA 1.235 6 residues pruned to eliminate duplicates Z: 12 13.579 1.789 0.705 0.801 0.818 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 15 19.562 1.784 0.563 0.919 1.000 1.000 CB 1.321 15 residues pruned to eliminate duplicates Z: 14 12.770 1.682 0.642 0.848 1.000 0.692 CA 0.951 Z: 16 20.377 1.713 0.834 0.853 1.000 0.800 CA 1.238 16 residues pruned to eliminate duplicates Z: 7 3.152 1.430 0.912 0.250 0.667 0.667 CA 0.942 Z: 42 28.743 1.817 0.813 0.708 0.976 0.732 CA 1.156 35 residues pruned to eliminate duplicates Z: 15 17.379 1.781 0.560 0.913 1.000 0.929 CA 1.184 15 residues pruned to eliminate duplicates Z: 8 12.786 1.738 0.594 0.884 1.000 0.857 CA 1.260 7 residues pruned to eliminate duplicates Z: 13 17.824 1.795 0.950 0.862 1.000 0.833 CB 1.079 13 residues pruned to eliminate duplicates Z: 14 20.359 1.741 1.036 0.869 0.923 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 15 11.858 1.764 0.663 0.367 0.929 0.643 CA 1.341 15 residues pruned to eliminate duplicates Z: 13 10.980 1.489 0.976 0.640 1.000 0.833 CB 0.945 14 residues pruned to eliminate duplicates Z: 16 13.836 1.694 0.512 0.570 1.000 0.733 CA 1.303 7 residues pruned to eliminate duplicates Z: 17 11.646 1.677 0.349 0.744 0.875 0.625 CA 1.182 17 residues pruned to eliminate duplicates Z: 8 7.072 1.698 0.436 0.700 0.857 0.429 CB 1.066 Z: 13 7.937 1.605 0.359 0.400 1.000 0.417 CB 1.167 Z: 9 9.468 1.577 0.532 0.899 1.000 0.875 CA 0.990 9 residues pruned to eliminate duplicates Z: 12 17.044 1.753 0.731 0.858 0.909 0.727 CA 1.372 12 residues pruned to eliminate duplicates Z: 13 7.958 1.585 0.501 0.426 0.917 0.417 N 1.138 9 residues pruned to eliminate duplicates Z: 7 9.336 1.561 0.665 0.660 1.000 0.833 N 1.264 Z: 12 10.899 1.631 0.665 0.653 1.000 0.545 CB 1.050 12 residues pruned to eliminate duplicates Z: 17 19.702 1.683 0.850 0.857 1.000 0.750 CA 1.165 17 residues pruned to eliminate duplicates Z: 20 11.441 1.686 0.271 0.655 0.895 0.632 CA 1.186 20 residues pruned to eliminate duplicates Z: 10 15.568 1.795 0.854 0.877 1.000 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 20.179 1.811 1.078 0.916 1.000 1.000 CA 1.197 11 residues pruned to eliminate duplicates 6 1.095 1.054 0.539 0.298 0.600 0.600 CA 0.630 ? Z: 9 5.702 1.638 0.319 0.540 0.750 0.750 CB 1.197 Z: 8 11.417 1.559 0.909 0.891 1.000 1.000 CB 1.042 7 residues pruned to eliminate duplicates Z: 8 12.317 1.707 0.951 0.718 1.000 0.571 CA 1.147 8 residues pruned to eliminate duplicates Z: 7 9.429 1.761 0.516 0.621 1.000 0.500 CB 1.287 8 residues pruned to eliminate duplicates Z: 11 13.751 1.785 0.520 0.925 1.000 1.000 CA 1.125 11 residues pruned to eliminate duplicates Z: 12 13.280 1.862 0.466 0.733 0.909 0.727 CA 1.309 15 residues pruned to eliminate duplicates Z: 12 11.291 1.755 0.371 0.912 1.000 0.909 CB 1.002 12 residues pruned to eliminate duplicates Z: 8 11.088 1.677 0.969 0.811 0.857 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 11 5.251 1.469 0.704 0.436 0.700 0.700 CA 1.013 11 residues pruned to eliminate duplicates Z: 9 11.648 1.834 0.717 0.887 0.875 0.875 CA 1.078 9 residues pruned to eliminate duplicates Z: 30 16.232 1.708 0.585 0.492 0.897 0.586 CB 1.252 27 residues pruned to eliminate duplicates Z: 10 15.323 1.823 1.074 0.880 1.000 0.778 CB 0.979 10 residues pruned to eliminate duplicates Z: 15 18.518 1.827 0.614 0.892 1.000 0.929 CA 1.205 15 residues pruned to eliminate duplicates Z: 17 14.285 1.670 0.942 0.535 0.875 0.625 CB 1.216 17 residues pruned to eliminate duplicates Z: 17 15.378 1.831 0.513 0.896 0.938 0.750 CA 1.061 17 residues pruned to eliminate duplicates Z: 14 20.244 1.849 0.737 0.847 1.000 0.692 CA 1.297 14 residues pruned to eliminate duplicates Z: 16 22.491 1.875 0.784 0.886 1.000 0.600 CB 1.253 16 residues pruned to eliminate duplicates Z: 15 15.265 1.790 0.861 0.812 0.786 0.286 CB 1.189 15 residues pruned to eliminate duplicates Z: 12 16.120 1.753 0.865 0.904 1.000 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 9 9.717 1.705 0.632 0.890 1.000 0.875 CA 0.888 9 residues pruned to eliminate duplicates Z: 7 4.825 1.699 0.194 0.565 1.000 0.500 CA 0.912 7 residues pruned to eliminate duplicates 7 1.591 1.569 0.175 0.317 0.833 0.333 CB 0.517 ? Z: 6 5.505 1.681 -0.006 0.724 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 13 9.962 1.700 0.368 0.836 0.917 0.917 CA 1.010 13 residues pruned to eliminate duplicates Z: 13 11.531 1.480 0.774 0.684 1.000 0.667 CB 1.070 11 residues pruned to eliminate duplicates Z: 17 9.433 1.585 0.612 0.631 0.812 0.375 CB 1.004 17 residues pruned to eliminate duplicates Z: 14 17.137 1.745 0.826 0.812 1.000 0.615 CA 1.136 14 residues pruned to eliminate duplicates Z: 6 2.984 1.445 0.206 0.525 0.800 0.800 CB 0.934 Z: 11 8.567 1.514 0.447 0.868 0.800 0.400 CB 1.130 11 residues pruned to eliminate duplicates Z: 12 11.819 1.703 0.438 0.900 1.000 0.818 CB 1.039 12 residues pruned to eliminate duplicates Z: 14 7.006 1.718 0.213 0.714 0.923 0.385 CB 0.832 14 residues pruned to eliminate duplicates Z: 11 13.989 1.766 0.840 0.881 1.000 0.900 CA 0.986 11 residues pruned to eliminate duplicates Z: 6 2.468 1.486 0.031 0.300 0.800 0.600 N 1.125 Z: 14 16.267 1.737 0.629 0.831 1.000 0.769 CA 1.198 14 residues pruned to eliminate duplicates Z: 52 30.490 1.811 1.012 0.562 0.882 0.549 CB 1.250 52 residues pruned to eliminate duplicates Z: 6 7.472 1.674 0.367 0.797 1.000 0.800 CA 1.125 6 residues pruned to eliminate duplicates Z: 13 10.109 1.527 0.816 0.613 0.917 0.500 CB 1.032 13 residues pruned to eliminate duplicates Z: 11 13.566 1.635 0.808 0.637 1.000 0.700 CA 1.276 13 residues pruned to eliminate duplicates Z: 11 10.028 1.602 0.515 0.627 0.900 0.900 CB 1.287 11 residues pruned to eliminate duplicates Z: 6 8.222 1.999 0.081 0.856 1.000 1.000 CA 1.255 6 residues pruned to eliminate duplicates Z: 18 21.907 1.807 1.017 0.938 0.941 0.647 CB 1.078 18 residues pruned to eliminate duplicates Z: 6 3.921 1.578 -0.022 0.652 1.000 0.800 O 0.986 6 residues pruned to eliminate duplicates 6 1.587 1.353 0.645 0.576 0.600 0.400 CB 0.494 ? Z: 18 26.881 1.838 0.927 0.944 1.000 0.882 CB 1.275 18 residues pruned to eliminate duplicates Z: 19 22.340 1.829 0.644 0.937 0.944 0.889 CA 1.290 19 residues pruned to eliminate duplicates Z: 45 24.866 1.797 0.731 0.588 0.909 0.614 CA 1.219 45 residues pruned to eliminate duplicates 6 1.693 1.328 0.015 0.355 0.800 0.600 CB 0.822 ? Z: 16 13.967 1.778 0.698 0.896 1.000 0.867 CA 0.856 16 residues pruned to eliminate duplicates Z: 31 24.862 1.757 0.820 0.627 0.967 0.667 CB 1.304 31 residues pruned to eliminate duplicates Z: 10 11.795 1.801 0.811 0.875 1.000 0.778 CB 0.876 10 residues pruned to eliminate duplicates Z: 15 19.609 1.709 0.788 0.829 1.000 0.500 CB 1.291 14 residues pruned to eliminate duplicates Z: 13 12.905 1.800 0.246 0.799 1.000 0.750 CB 1.279 13 residues pruned to eliminate duplicates Z: 13 10.630 1.703 0.215 0.903 1.000 0.917 CA 1.058 13 residues pruned to eliminate duplicates Z: 16 9.197 1.689 0.340 0.477 0.933 0.600 CA 1.150 29 residues pruned to eliminate duplicates Z: 7 6.203 1.741 0.329 0.620 0.833 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 7 2.122 1.429 0.192 0.691 0.833 0.500 CB 0.512 7 residues pruned to eliminate duplicates Z: 6 7.855 1.723 1.081 0.495 0.800 0.400 CA 1.230 6 residues pruned to eliminate duplicates Z: 22 17.104 1.740 0.589 0.742 0.952 0.857 CA 1.142 22 residues pruned to eliminate duplicates Z: 12 14.762 1.843 0.698 0.771 1.000 0.636 CA 1.119 12 residues pruned to eliminate duplicates Z: 9 8.090 1.630 0.944 0.571 1.000 0.625 CB 0.843 9 residues pruned to eliminate duplicates Z: 13 8.494 1.455 0.640 0.665 0.833 0.667 CB 1.058 Z: 16 14.879 1.788 0.731 0.927 1.000 0.867 CA 0.870 16 residues pruned to eliminate duplicates Z: 14 18.515 1.724 0.925 0.787 0.923 0.846 CA 1.303 14 residues pruned to eliminate duplicates Z: 7 6.110 1.578 0.891 0.565 0.833 0.667 CA 0.941 7 residues pruned to eliminate duplicates Z: 8 6.793 1.689 0.643 0.466 0.857 0.714 CB 1.117 Z: 13 14.361 1.779 0.790 0.818 0.833 0.583 CB 1.185 13 residues pruned to eliminate duplicates Z: 9 12.876 1.596 0.751 0.884 1.000 0.875 CA 1.177 9 residues pruned to eliminate duplicates Z: 12 10.794 1.615 0.729 0.732 1.000 0.909 CB 0.946 12 residues pruned to eliminate duplicates Z: 7 6.914 1.378 1.236 0.583 0.833 0.500 N 1.015 7 residues pruned to eliminate duplicates Z: 6 4.591 1.447 0.585 0.450 1.000 0.400 CB 0.942 Z: 16 20.458 1.768 0.985 0.939 1.000 0.800 CA 1.046 16 residues pruned to eliminate duplicates Z: 19 11.942 1.706 0.414 0.691 0.944 0.722 CA 1.037 8 residues pruned to eliminate duplicates Z: 9 13.763 1.571 0.825 0.882 1.000 0.500 CB 1.228 9 residues pruned to eliminate duplicates Z: 7 2.086 1.512 -0.132 0.314 0.833 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 13 14.113 1.683 0.676 0.824 0.917 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 6 5.972 1.589 0.557 0.463 0.800 0.800 CA 1.401 7 residues pruned to eliminate duplicates Z: 16 21.578 1.791 1.001 0.926 1.000 0.733 CA 1.090 16 residues pruned to eliminate duplicates Z: 6 7.750 1.790 0.530 0.684 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 13 10.294 1.627 0.647 0.519 0.833 0.667 CB 1.306 12 residues pruned to eliminate duplicates Z: 22 19.618 1.922 0.639 0.640 0.857 0.619 CA 1.390 22 residues pruned to eliminate duplicates Z: 11 4.186 1.432 0.441 0.319 0.900 0.500 CB 0.871 Z: 14 15.759 1.747 0.725 0.736 0.923 0.538 CB 1.270 11 residues pruned to eliminate duplicates Z: 17 14.152 1.687 0.628 0.920 1.000 0.875 CA 0.907 17 residues pruned to eliminate duplicates Z: 16 12.766 1.856 0.325 0.839 0.867 0.733 CA 1.155 16 residues pruned to eliminate duplicates Z: 8 11.470 1.860 0.654 0.871 1.000 1.000 CA 1.028 8 residues pruned to eliminate duplicates Z: 6 5.818 1.601 0.780 0.768 0.800 0.800 CA 0.900 6 residues pruned to eliminate duplicates Z: 12 14.702 1.777 0.721 0.889 1.000 1.000 CA 1.044 12 residues pruned to eliminate duplicates Z: 19 12.599 1.686 0.399 0.672 0.889 0.667 CA 1.208 19 residues pruned to eliminate duplicates Z: 42 25.877 1.831 0.682 0.660 0.951 0.561 CB 1.189 42 residues pruned to eliminate duplicates Z: 14 23.741 1.861 1.099 0.912 1.000 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 9 4.610 1.471 0.257 0.633 0.750 0.500 CB 1.037 Z: 23 19.249 1.858 0.711 0.644 0.909 0.636 CA 1.240 23 residues pruned to eliminate duplicates Z: 6 6.186 1.516 0.699 0.818 1.000 0.800 CB 0.815 5 residues pruned to eliminate duplicates Z: 7 6.897 1.605 0.566 0.575 0.833 0.667 CB 1.251 6 residues pruned to eliminate duplicates Z: 18 11.465 1.622 0.389 0.829 0.941 0.706 CB 0.987 18 residues pruned to eliminate duplicates Z: 12 14.834 1.758 0.600 0.917 1.000 0.818 CB 1.122 12 residues pruned to eliminate duplicates Z: 32 18.816 1.738 0.806 0.567 0.806 0.613 CA 1.251 32 residues pruned to eliminate duplicates Z: 10 9.114 1.425 0.918 0.829 0.889 0.778 CB 0.941 Z: 7 2.773 1.431 0.322 0.555 0.833 0.333 CB 0.681 Z: 51 30.932 1.826 0.781 0.649 0.920 0.700 CA 1.272 52 residues pruned to eliminate duplicates Z: 9 7.954 1.576 0.574 0.605 0.875 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 9 5.133 1.647 0.726 0.851 1.000 1.000 CB 0.473 9 residues pruned to eliminate duplicates Z: 7 2.452 1.449 0.251 0.121 0.833 0.500 CB 1.068 Z: 13 13.672 1.717 0.654 0.837 0.917 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 15 11.129 1.669 0.329 0.766 0.929 0.857 CA 1.140 15 residues pruned to eliminate duplicates Z: 21 10.352 1.638 0.567 0.435 0.850 0.450 CB 1.135 21 residues pruned to eliminate duplicates Z: 6 3.767 1.521 -0.153 0.781 1.000 1.000 CB 1.022 Z: 6 3.066 1.503 0.002 0.495 0.800 0.800 CA 1.144 Z: 13 7.202 1.509 0.257 0.832 0.917 0.833 CB 0.898 7 residues pruned to eliminate duplicates Z: 38 23.212 1.754 0.731 0.602 0.919 0.541 CB 1.240 78 residues pruned to eliminate duplicates Z: 11 5.322 1.391 0.374 0.584 0.900 0.500 CB 0.903 Z: 6 2.616 1.402 0.083 0.461 0.800 0.600 CB 1.002 Z: 7 2.368 1.484 -0.092 0.641 0.833 0.667 CB 0.755 Z: 21 14.229 1.592 0.584 0.765 0.950 0.850 CB 1.050 22 residues pruned to eliminate duplicates Z: 6 6.176 1.694 0.326 0.763 0.800 0.600 N 1.216 6 residues pruned to eliminate duplicates Z: 14 6.957 1.472 0.352 0.861 0.923 0.538 CB 0.772 14 residues pruned to eliminate duplicates Z: 31 25.404 1.799 0.999 0.591 0.900 0.567 CA 1.314 31 residues pruned to eliminate duplicates Z: 6 3.745 1.587 -0.074 0.669 0.800 0.800 O 1.219 6 residues pruned to eliminate duplicates Z: 14 18.544 1.739 0.877 0.829 1.000 0.615 CA 1.186 14 residues pruned to eliminate duplicates Z: 10 11.244 1.671 0.672 0.680 1.000 0.778 CA 1.137 10 residues pruned to eliminate duplicates Z: 41 24.635 1.756 0.802 0.571 0.875 0.525 CB 1.313 41 residues pruned to eliminate duplicates Z: 7 6.104 1.353 0.733 0.743 1.000 0.667 CA 0.855 5 residues pruned to eliminate duplicates Z: 62 38.679 1.816 0.900 0.641 0.967 0.574 CB 1.300 62 residues pruned to eliminate duplicates Z: 12 11.524 1.737 0.537 0.803 0.818 0.636 CB 1.221 12 residues pruned to eliminate duplicates Z: 15 20.953 1.795 0.782 0.889 1.000 0.786 CA 1.261 15 residues pruned to eliminate duplicates Z: 7 7.598 1.530 0.454 0.840 1.000 0.833 N 1.041 Z: 25 15.255 1.693 0.424 0.701 0.958 0.583 CA 1.122 25 residues pruned to eliminate duplicates Z: 12 14.636 1.748 0.940 0.897 0.909 0.818 CA 1.025 12 residues pruned to eliminate duplicates Z: 15 15.950 1.751 0.693 0.770 0.929 0.643 CB 1.219 26 residues pruned to eliminate duplicates Z: 15 17.118 1.696 0.708 0.776 1.000 0.500 CA 1.237 15 residues pruned to eliminate duplicates Z: 15 18.943 1.720 0.849 0.846 1.000 0.643 CA 1.182 15 residues pruned to eliminate duplicates Z: 7 7.619 1.783 0.448 0.448 1.000 0.500 CA 1.271 7 residues pruned to eliminate duplicates Z: 6 5.356 1.597 0.356 0.583 0.800 0.400 O 1.277 Z: 13 7.423 1.690 0.483 0.428 0.833 0.583 CB 1.106 13 residues pruned to eliminate duplicates Z: 6 6.815 1.665 0.811 0.468 0.800 0.800 CA 1.305 Z: 16 18.728 1.938 0.439 0.861 0.933 0.867 CA 1.365 16 residues pruned to eliminate duplicates Z: 8 3.994 1.346 0.608 0.450 0.714 0.571 N 1.028 6 1.518 1.395 0.008 0.340 0.600 0.400 CA 0.958 ? Z: 17 20.319 1.752 0.745 0.908 1.000 0.812 CB 1.180 17 residues pruned to eliminate duplicates Z: 6 2.292 1.352 0.086 0.150 1.000 0.200 CA 1.075 Z: 10 6.958 1.605 0.299 0.553 1.000 0.667 CA 1.057 10 residues pruned to eliminate duplicates Z: 12 4.192 1.509 0.171 0.340 0.818 0.545 CB 1.041 12 residues pruned to eliminate duplicates Z: 12 12.774 1.748 0.649 0.615 0.909 0.818 CA 1.318 18 residues pruned to eliminate duplicates Z: 14 12.315 1.712 0.612 0.753 0.846 0.308 CB 1.167 14 residues pruned to eliminate duplicates Z: 13 19.949 1.768 0.898 0.821 1.000 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 11 5.107 1.680 0.209 0.329 0.900 0.500 CB 1.066 Z: 15 9.009 1.843 0.247 0.852 0.714 0.714 CA 1.085 15 residues pruned to eliminate duplicates Z: 9 6.508 1.545 0.512 0.820 0.875 0.625 CA 0.852 9 residues pruned to eliminate duplicates Z: 10 5.751 1.464 0.410 0.727 0.889 0.556 CB 0.851 Z: 29 20.487 1.697 0.741 0.622 0.929 0.571 CA 1.257 29 residues pruned to eliminate duplicates Z: 9 5.552 1.562 0.294 0.677 1.000 0.875 CA 0.825 9 residues pruned to eliminate duplicates Z: 59 27.725 1.808 0.622 0.593 0.966 0.603 CA 1.177 59 residues pruned to eliminate duplicates Z: 21 10.793 1.674 0.653 0.359 0.850 0.550 CB 1.195 22 residues pruned to eliminate duplicates Z: 12 2.606 1.402 0.358 0.577 0.818 0.636 CB 0.468 11 residues pruned to eliminate duplicates Z: 95 40.613 1.818 0.820 0.588 0.904 0.660 CB 1.287 102 residues pruned to eliminate duplicates Z: 27 20.753 1.763 0.856 0.579 0.885 0.462 CA 1.303 27 residues pruned to eliminate duplicates Z: 8 6.096 1.658 0.307 0.473 0.857 0.429 CB 1.274 19 residues pruned to eliminate duplicates Z: 6 2.631 1.514 0.192 0.733 0.800 0.600 CB 0.661 6 residues pruned to eliminate duplicates Z: 8 2.430 1.298 0.344 0.485 0.714 0.571 CB 0.748 Z: 36 23.539 1.740 0.629 0.641 0.971 0.600 CA 1.266 36 residues pruned to eliminate duplicates Z: 16 20.054 1.699 0.940 0.896 1.000 0.867 CA 1.126 16 residues pruned to eliminate duplicates Z: 14 26.049 1.923 0.937 0.904 1.000 0.846 CA 1.382 14 residues pruned to eliminate duplicates Z: 6 6.395 1.626 0.683 0.773 0.800 0.800 CB 1.026 Z: 15 13.408 1.761 0.831 0.429 0.929 0.643 CA 1.288 15 residues pruned to eliminate duplicates Z: 8 7.285 1.508 0.674 0.517 1.000 0.571 CB 1.073 6 residues pruned to eliminate duplicates Z: 22 17.512 1.706 0.623 0.758 0.952 0.857 CA 1.152 22 residues pruned to eliminate duplicates Z: 16 30.347 1.877 1.203 0.912 1.000 0.933 CA 1.341 16 residues pruned to eliminate duplicates Z: 8 5.858 1.412 0.606 0.380 1.000 0.143 O 1.110 Z: 15 15.264 1.701 0.959 0.744 0.857 0.357 CB 1.148 15 residues pruned to eliminate duplicates Z: 20 17.198 1.730 0.421 0.890 0.947 0.842 CA 1.219 19 residues pruned to eliminate duplicates Z: 9 3.363 1.418 0.880 0.269 0.625 0.375 N 0.929 Z: 10 14.656 1.827 0.663 0.891 1.000 0.778 CB 1.155 10 residues pruned to eliminate duplicates 401 residues left after pruning, divided into chains as follows: A: 12 B: 16 C: 17 D: 83 E: 15 F: 14 G: 13 H: 19 I: 11 J: 15 K: 128 L: 22 M: 6 N: 9 O: 21 CC for partial structure against native data = 37.28 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.306, Connect. = 0.600 for dens.mod. cycle 1 = 0.294, Contrast = 0.359, Connect. = 0.634 for dens.mod. cycle 2 = 0.294, Contrast = 0.427, Connect. = 0.674 for dens.mod. cycle 3 = 0.293, Contrast = 0.438, Connect. = 0.679 for dens.mod. cycle 4 = 0.290, Contrast = 0.447, Connect. = 0.684 for dens.mod. cycle 5 = 0.289, Contrast = 0.452, Connect. = 0.687 for dens.mod. cycle 6 = 0.289, Contrast = 0.457, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.460, Connect. = 0.693 for dens.mod. cycle 8 = 0.289, Contrast = 0.462, Connect. = 0.694 for dens.mod. cycle 9 = 0.289, Contrast = 0.464, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2212 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 432 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 20.104 1.882 0.642 0.809 0.938 0.750 CA 1.325 B: 16 17.153 1.663 0.825 0.859 0.933 0.600 CB 1.150 C: 13 14.148 1.919 0.535 0.821 0.917 0.833 CA 1.145 13 residues pruned to eliminate duplicates D: 16 17.320 1.894 0.464 0.868 0.933 0.733 CA 1.263 16 residues pruned to eliminate duplicates E: 11 19.660 1.928 0.924 0.814 0.900 0.400 CA 1.417 11 residues pruned to eliminate duplicates F: 17 16.753 1.827 0.467 0.829 0.875 0.625 CA 1.343 16 residues pruned to eliminate duplicates G: 17 22.763 1.830 0.775 0.931 1.000 0.875 CA 1.223 H: 11 6.463 1.785 0.740 0.299 0.600 0.400 CA 1.372 I: 16 16.187 1.870 0.324 0.844 0.867 0.733 CA 1.448 16 residues pruned to eliminate duplicates J: 19 21.422 1.862 0.690 0.935 0.944 0.722 CB 1.184 K: 15 15.265 1.835 0.579 0.864 0.929 0.643 CA 1.111 15 residues pruned to eliminate duplicates L: 15 12.446 1.809 0.227 0.922 0.929 0.786 CA 1.135 15 residues pruned to eliminate duplicates M: 16 19.730 1.929 0.786 0.803 0.867 0.467 CA 1.309 16 residues pruned to eliminate duplicates N: 18 12.014 1.686 0.087 0.894 1.000 0.824 CB 1.140 18 residues pruned to eliminate duplicates O: 6 11.037 1.828 0.675 0.738 1.000 0.800 CB 1.302 P: 17 20.559 1.757 0.949 0.807 0.875 0.438 CB 1.312 Q: 15 16.679 1.737 0.556 0.910 1.000 0.857 CA 1.170 R: 10 10.733 1.788 1.013 0.614 0.889 0.667 CB 1.004 S: 15 23.160 1.915 0.876 0.943 1.000 0.786 CA 1.194 15 residues pruned to eliminate duplicates T: 18 15.987 1.823 0.710 0.744 0.765 0.412 CB 1.308 18 residues pruned to eliminate duplicates U: 10 7.588 1.620 0.696 0.369 0.889 0.556 CB 1.191 V: 18 11.227 1.621 0.322 0.748 0.941 0.647 CA 1.082 W: 26 9.786 1.578 0.433 0.339 0.920 0.520 CA 1.122 X: 16 14.862 1.747 0.883 0.872 0.933 0.600 CA 0.911 Y: 14 9.187 1.852 0.579 0.555 0.923 0.692 CB 0.894 7 residues pruned to eliminate duplicates Z: 15 18.925 1.888 0.566 0.938 1.000 0.929 CB 1.190 15 residues pruned to eliminate duplicates Z: 31 23.188 1.864 0.756 0.603 0.967 0.600 CB 1.213 22 residues pruned to eliminate duplicates Z: 14 12.052 1.731 0.305 0.812 0.923 0.769 CA 1.222 Z: 16 12.266 1.712 0.739 0.855 0.933 0.800 CA 0.841 16 residues pruned to eliminate duplicates Z: 11 9.712 1.782 0.091 0.837 1.000 0.800 CB 1.181 11 residues pruned to eliminate duplicates Z: 20 14.466 1.813 0.193 0.879 0.947 0.842 CB 1.175 20 residues pruned to eliminate duplicates Z: 16 12.406 1.726 0.143 0.876 1.000 0.733 CA 1.180 16 residues pruned to eliminate duplicates Z: 10 6.071 1.659 0.538 0.283 0.889 0.444 CB 1.140 10 residues pruned to eliminate duplicates Z: 13 15.879 1.724 0.711 0.752 1.000 0.667 CB 1.241 13 residues pruned to eliminate duplicates Z: 16 24.490 1.911 0.985 0.924 1.000 0.800 CA 1.171 16 residues pruned to eliminate duplicates Z: 20 22.305 1.773 0.756 0.924 1.000 0.684 CA 1.154 19 residues pruned to eliminate duplicates Z: 15 16.275 1.857 0.485 0.830 0.929 0.786 CA 1.277 15 residues pruned to eliminate duplicates Z: 16 21.686 1.894 0.830 0.900 0.933 0.600 CA 1.236 16 residues pruned to eliminate duplicates Z: 12 18.370 1.921 0.682 0.906 1.000 0.727 CA 1.220 Z: 30 23.570 1.756 0.726 0.618 1.000 0.552 CB 1.292 18 residues pruned to eliminate duplicates Z: 13 12.357 1.823 0.474 0.532 1.000 0.667 N 1.286 Z: 6 12.754 1.792 1.392 0.721 0.800 0.800 N 1.362 Z: 16 16.708 1.790 0.780 0.854 0.733 0.667 CB 1.363 Z: 17 18.982 1.743 0.814 0.813 0.875 0.750 CB 1.306 16 residues pruned to eliminate duplicates Z: 16 19.396 1.765 0.659 0.857 1.000 0.800 CA 1.260 16 residues pruned to eliminate duplicates Z: 10 7.701 1.693 0.647 0.548 0.889 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 13 12.361 1.772 0.563 0.809 0.917 0.667 CB 1.073 13 residues pruned to eliminate duplicates Z: 13 11.613 1.778 0.333 0.898 0.917 0.833 CA 1.104 12 residues pruned to eliminate duplicates Z: 14 12.884 1.826 0.251 0.921 0.923 0.923 CA 1.193 14 residues pruned to eliminate duplicates Z: 16 13.213 1.872 0.381 0.796 0.867 0.600 CA 1.175 16 residues pruned to eliminate duplicates Z: 10 6.446 1.705 0.330 0.475 1.000 0.444 CB 0.972 9 residues pruned to eliminate duplicates Z: 33 22.741 1.783 0.587 0.593 1.000 0.562 CB 1.300 14 residues pruned to eliminate duplicates Z: 16 18.362 1.948 0.359 0.842 1.000 0.600 CA 1.334 16 residues pruned to eliminate duplicates Z: 14 12.817 1.804 0.432 0.788 0.923 0.692 CA 1.158 14 residues pruned to eliminate duplicates Z: 6 7.405 1.828 0.298 0.597 1.000 0.800 CA 1.272 6 residues pruned to eliminate duplicates Z: 17 22.729 1.845 0.915 0.892 0.938 0.625 CB 1.233 17 residues pruned to eliminate duplicates Z: 16 20.874 1.895 0.814 0.922 1.000 0.667 CA 1.103 16 residues pruned to eliminate duplicates Z: 10 11.650 1.793 0.310 0.700 1.000 0.889 CB 1.378 10 residues pruned to eliminate duplicates Z: 14 11.030 1.756 0.546 0.480 0.846 0.385 N 1.359 14 residues pruned to eliminate duplicates Z: 12 11.791 1.871 0.294 0.864 0.909 0.727 CA 1.184 12 residues pruned to eliminate duplicates Z: 20 17.468 1.810 0.421 0.884 0.947 0.684 CB 1.188 20 residues pruned to eliminate duplicates Z: 60 25.491 1.783 0.599 0.557 0.881 0.593 CB 1.249 49 residues pruned to eliminate duplicates Z: 11 16.428 1.833 0.563 0.773 1.000 0.800 CB 1.425 11 residues pruned to eliminate duplicates Z: 16 13.928 1.802 0.496 0.809 0.867 0.667 CB 1.176 16 residues pruned to eliminate duplicates Z: 11 14.206 1.896 1.044 0.469 0.900 0.700 CA 1.329 11 residues pruned to eliminate duplicates Z: 12 11.683 1.695 0.759 0.784 1.000 0.636 CB 0.920 12 residues pruned to eliminate duplicates Z: 8 10.922 1.728 0.426 0.764 1.000 0.714 CA 1.325 Z: 32 21.033 1.776 0.736 0.635 0.935 0.677 CB 1.154 32 residues pruned to eliminate duplicates Z: 21 10.388 1.750 0.604 0.565 0.750 0.650 CA 1.036 21 residues pruned to eliminate duplicates Z: 18 18.728 1.673 0.804 0.826 1.000 0.824 CA 1.135 17 residues pruned to eliminate duplicates Z: 13 14.257 1.793 0.399 0.852 1.000 0.750 CA 1.213 14 residues pruned to eliminate duplicates Z: 7 3.406 1.574 0.651 0.496 0.667 0.667 CB 0.806 Z: 6 6.546 1.585 0.549 0.621 1.000 0.600 CA 1.063 6 residues pruned to eliminate duplicates Z: 14 15.401 1.909 0.485 0.908 0.923 0.846 CA 1.159 14 residues pruned to eliminate duplicates Z: 14 20.115 1.847 0.910 0.860 0.846 0.538 CB 1.374 13 residues pruned to eliminate duplicates Z: 38 21.351 1.783 0.675 0.546 0.973 0.432 CA 1.155 16 residues pruned to eliminate duplicates Z: 17 22.948 1.772 0.862 0.880 1.000 0.750 CA 1.260 17 residues pruned to eliminate duplicates Z: 16 23.739 1.845 1.038 0.840 0.867 0.667 CB 1.404 18 residues pruned to eliminate duplicates Z: 10 7.725 1.729 0.368 0.541 0.889 0.444 N 1.177 9 residues pruned to eliminate duplicates Z: 11 4.284 1.475 0.902 0.244 0.700 0.400 CB 0.928 Z: 7 8.455 1.611 0.410 0.799 1.000 0.833 CA 1.170 7 residues pruned to eliminate duplicates 6 1.449 1.636 0.247 0.814 1.000 0.800 CB 0.242 ? Z: 18 6.975 1.502 0.354 0.372 0.824 0.588 CB 1.158 18 residues pruned to eliminate duplicates Z: 16 20.442 1.818 0.750 0.885 1.000 0.667 CA 1.198 15 residues pruned to eliminate duplicates Z: 14 12.439 1.705 0.493 0.760 0.846 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 16.740 1.880 0.727 0.849 0.909 0.636 CA 1.268 12 residues pruned to eliminate duplicates Z: 11 12.124 1.560 0.622 0.819 1.000 0.500 CA 1.149 Z: 17 16.008 1.731 0.511 0.809 0.938 0.812 CA 1.247 16 residues pruned to eliminate duplicates Z: 26 19.057 1.795 0.624 0.648 0.920 0.640 CB 1.238 26 residues pruned to eliminate duplicates Z: 8 4.383 1.645 0.507 0.643 0.571 0.286 CB 1.023 7 residues pruned to eliminate duplicates Z: 11 11.593 1.863 0.516 0.877 0.900 0.900 CB 1.047 11 residues pruned to eliminate duplicates Z: 12 14.166 1.813 0.300 0.854 1.000 0.818 CB 1.338 12 residues pruned to eliminate duplicates Z: 16 23.869 1.882 0.952 0.910 0.933 0.800 CA 1.275 16 residues pruned to eliminate duplicates Z: 15 20.280 1.759 0.806 0.855 1.000 0.714 CA 1.260 15 residues pruned to eliminate duplicates Z: 12 12.883 1.820 0.635 0.915 1.000 1.000 CA 0.922 12 residues pruned to eliminate duplicates Z: 12 7.971 1.558 0.357 0.771 1.000 0.636 CB 0.894 Z: 22 9.869 1.767 0.402 0.478 0.952 0.762 CB 0.933 8 residues pruned to eliminate duplicates Z: 23 13.943 1.709 0.569 0.430 0.955 0.545 CB 1.249 17 residues pruned to eliminate duplicates Z: 9 6.585 1.666 0.244 0.521 0.875 0.625 CA 1.258 Z: 8 7.441 1.698 0.857 0.684 0.714 0.714 N 1.055 8 residues pruned to eliminate duplicates Z: 12 11.926 1.790 0.375 0.641 0.909 0.636 CB 1.409 12 residues pruned to eliminate duplicates Z: 17 18.035 1.746 0.735 0.908 1.000 0.750 CA 1.057 17 residues pruned to eliminate duplicates Z: 6 8.973 1.771 0.734 0.853 0.800 0.600 CA 1.207 6 residues pruned to eliminate duplicates Z: 13 9.871 1.650 0.671 0.458 0.833 0.500 CA 1.294 13 residues pruned to eliminate duplicates Z: 8 5.753 1.637 0.672 0.589 0.714 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 8 6.834 1.649 0.316 0.751 0.857 0.857 CB 1.111 8 residues pruned to eliminate duplicates Z: 12 7.091 1.546 0.410 0.410 0.909 0.636 CB 1.185 9 residues pruned to eliminate duplicates Z: 9 9.833 1.655 0.679 0.903 0.875 0.625 CA 1.019 9 residues pruned to eliminate duplicates Z: 13 15.121 1.779 0.641 0.892 1.000 0.917 CB 1.074 13 residues pruned to eliminate duplicates Z: 13 19.103 1.917 0.614 0.937 1.000 1.000 CA 1.240 13 residues pruned to eliminate duplicates Z: 17 20.638 1.761 0.790 0.852 1.000 0.750 CA 1.210 18 residues pruned to eliminate duplicates Z: 18 17.982 1.814 0.871 0.704 0.824 0.235 CA 1.295 17 residues pruned to eliminate duplicates Z: 15 6.833 1.622 0.373 0.429 0.857 0.643 CB 1.029 15 residues pruned to eliminate duplicates Z: 9 13.763 1.797 0.491 0.728 1.000 1.000 CB 1.479 9 residues pruned to eliminate duplicates Z: 29 10.801 1.571 0.465 0.394 0.893 0.500 CB 1.111 26 residues pruned to eliminate duplicates Z: 9 3.523 1.398 0.246 0.500 1.000 0.750 CB 0.715 9 residues pruned to eliminate duplicates Z: 13 6.614 1.554 0.225 0.487 0.917 0.667 CA 1.109 Z: 14 17.020 1.746 0.714 0.862 1.000 0.769 CA 1.158 14 residues pruned to eliminate duplicates Z: 15 17.068 1.663 0.634 0.878 1.000 0.857 CB 1.218 18 residues pruned to eliminate duplicates Z: 10 16.267 1.751 0.888 0.826 1.000 0.667 CB 1.238 Z: 13 19.542 1.966 0.522 0.851 1.000 0.667 CA 1.396 13 residues pruned to eliminate duplicates Z: 10 7.448 1.422 0.499 0.638 1.000 0.556 CB 1.023 Z: 12 16.992 1.774 0.825 0.903 1.000 0.545 CB 1.128 12 residues pruned to eliminate duplicates Z: 16 15.484 1.867 0.357 0.928 1.000 1.000 CA 1.105 16 residues pruned to eliminate duplicates Z: 7 2.464 1.515 0.190 0.344 0.667 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 10 4.728 1.552 0.068 0.619 1.000 0.667 CB 0.850 Z: 6 2.642 1.393 0.585 0.292 0.600 0.600 C 1.127 Z: 11 20.922 1.739 1.160 0.883 1.000 0.800 CA 1.274 10 residues pruned to eliminate duplicates Z: 6 9.475 1.755 0.577 0.855 1.000 0.800 CA 1.130 6 residues pruned to eliminate duplicates Z: 14 10.372 1.798 0.218 0.887 1.000 0.846 CA 0.947 14 residues pruned to eliminate duplicates Z: 6 2.740 1.645 0.455 0.289 0.800 0.800 CA 0.812 6 residues pruned to eliminate duplicates Z: 16 15.437 1.803 0.423 0.870 1.000 0.800 CA 1.134 16 residues pruned to eliminate duplicates Z: 14 20.670 1.768 1.078 0.861 1.000 0.769 CB 1.146 14 residues pruned to eliminate duplicates Z: 19 19.923 1.848 0.498 0.946 1.000 0.889 CB 1.173 19 residues pruned to eliminate duplicates Z: 15 18.829 1.706 0.757 0.869 1.000 0.714 CA 1.226 15 residues pruned to eliminate duplicates Z: 15 23.630 1.849 0.942 0.923 1.000 0.714 CA 1.236 15 residues pruned to eliminate duplicates Z: 11 11.383 1.691 0.667 0.817 1.000 0.500 CA 0.969 11 residues pruned to eliminate duplicates Z: 15 18.956 1.808 0.872 0.846 0.857 0.500 CB 1.297 15 residues pruned to eliminate duplicates Z: 6 3.045 1.679 -0.186 0.435 1.000 0.600 CB 1.066 6 residues pruned to eliminate duplicates Z: 7 8.486 1.685 0.629 0.759 1.000 0.833 CB 1.003 Z: 7 5.608 1.805 0.100 0.880 1.000 1.000 CA 0.836 7 residues pruned to eliminate duplicates Z: 12 11.484 1.585 0.603 0.629 1.000 0.636 CB 1.207 11 residues pruned to eliminate duplicates Z: 16 16.824 1.798 0.530 0.817 1.000 0.733 CA 1.199 16 residues pruned to eliminate duplicates Z: 11 8.538 1.562 0.502 0.482 1.000 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 19 17.588 1.846 0.392 0.934 0.944 0.833 CB 1.192 20 residues pruned to eliminate duplicates Z: 12 7.267 1.610 0.506 0.731 0.727 0.636 CB 1.009 12 residues pruned to eliminate duplicates Z: 7 8.227 1.589 0.881 0.773 1.000 1.000 CB 0.883 7 residues pruned to eliminate duplicates Z: 17 19.585 1.718 0.685 0.826 0.938 0.750 CA 1.361 16 residues pruned to eliminate duplicates Z: 22 16.312 1.734 0.426 0.735 1.000 0.810 CA 1.166 22 residues pruned to eliminate duplicates Z: 16 18.388 1.744 0.708 0.881 0.933 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 9 8.593 1.637 0.237 0.889 1.000 1.000 CA 1.080 9 residues pruned to eliminate duplicates Z: 11 9.408 1.845 0.616 0.588 0.900 0.800 CB 1.019 Z: 6 5.467 1.526 0.299 0.819 0.800 0.800 CB 1.169 6 residues pruned to eliminate duplicates Z: 12 6.347 1.635 0.419 0.505 0.818 0.727 CB 1.003 12 residues pruned to eliminate duplicates Z: 9 11.996 1.671 0.492 0.876 1.000 1.000 CA 1.236 9 residues pruned to eliminate duplicates Z: 13 13.929 1.784 0.245 0.910 1.000 0.917 CA 1.283 13 residues pruned to eliminate duplicates Z: 8 9.010 1.585 0.513 0.878 1.000 0.714 CB 1.031 6 residues pruned to eliminate duplicates Z: 10 7.164 1.714 0.166 0.788 0.889 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 12 9.695 1.793 0.541 0.924 1.000 0.818 CA 0.744 12 residues pruned to eliminate duplicates Z: 16 17.516 1.788 0.562 0.831 1.000 0.667 CB 1.216 16 residues pruned to eliminate duplicates Z: 8 7.682 1.706 0.292 0.889 1.000 1.000 CA 0.948 8 residues pruned to eliminate duplicates Z: 7 6.205 1.801 0.549 0.847 0.833 0.667 CA 0.809 7 residues pruned to eliminate duplicates Z: 9 10.002 1.726 0.515 0.563 0.875 0.500 CB 1.454 10 residues pruned to eliminate duplicates Z: 16 19.297 1.885 0.695 0.925 1.000 0.933 CA 1.095 16 residues pruned to eliminate duplicates Z: 24 13.326 1.710 0.476 0.558 0.870 0.609 CB 1.197 24 residues pruned to eliminate duplicates Z: 14 14.107 1.663 0.826 0.609 1.000 0.692 CB 1.163 13 residues pruned to eliminate duplicates Z: 8 4.642 1.543 0.197 0.425 0.857 0.429 CB 1.199 Z: 8 10.574 1.622 0.813 0.808 1.000 0.571 CB 1.040 Z: 16 25.379 1.853 1.059 0.933 1.000 0.733 CA 1.198 16 residues pruned to eliminate duplicates Z: 7 3.309 1.552 0.809 0.245 0.667 0.500 CB 0.968 Z: 30 22.878 1.807 0.714 0.608 0.966 0.552 CB 1.283 27 residues pruned to eliminate duplicates Z: 16 18.733 1.857 0.763 0.883 0.933 0.800 CA 1.144 16 residues pruned to eliminate duplicates Z: 15 9.220 1.739 0.407 0.498 0.857 0.500 CB 1.178 15 residues pruned to eliminate duplicates Z: 15 15.448 1.818 0.383 0.841 1.000 0.786 CA 1.224 15 residues pruned to eliminate duplicates Z: 43 17.386 1.713 0.480 0.455 0.952 0.524 CA 1.164 72 residues pruned to eliminate duplicates Z: 10 11.511 1.637 0.505 0.870 1.000 0.778 CA 1.137 10 residues pruned to eliminate duplicates Z: 9 5.467 1.517 0.807 0.807 0.875 0.375 CB 0.617 7 residues pruned to eliminate duplicates Z: 18 8.799 1.577 0.383 0.865 1.000 0.824 CA 0.717 18 residues pruned to eliminate duplicates Z: 7 6.060 1.543 0.515 0.671 1.000 0.667 CA 0.904 3 residues pruned to eliminate duplicates Z: 13 11.140 1.615 0.324 0.839 1.000 0.917 CA 1.124 13 residues pruned to eliminate duplicates Z: 40 26.183 1.819 0.751 0.602 0.923 0.641 CA 1.294 40 residues pruned to eliminate duplicates Z: 8 4.226 1.657 0.203 0.683 0.714 0.714 CB 0.949 8 residues pruned to eliminate duplicates 6 1.823 1.279 0.565 0.673 0.600 0.400 CB 0.579 ? Z: 18 8.555 1.608 0.482 0.349 0.824 0.529 CA 1.246 Z: 25 20.205 1.810 0.650 0.671 0.917 0.792 CB 1.287 25 residues pruned to eliminate duplicates Z: 14 18.165 1.857 0.498 0.893 1.000 0.923 CA 1.299 14 residues pruned to eliminate duplicates Z: 20 21.038 1.812 0.686 0.869 0.947 0.737 CB 1.217 20 residues pruned to eliminate duplicates Z: 6 4.907 1.608 0.342 0.623 0.800 0.600 CB 1.132 Z: 24 16.424 1.847 0.512 0.627 0.826 0.435 CB 1.317 20 residues pruned to eliminate duplicates Z: 10 8.985 1.623 0.320 0.888 1.000 0.889 CA 1.008 10 residues pruned to eliminate duplicates Z: 20 19.436 1.807 0.658 0.877 0.947 0.737 CB 1.141 20 residues pruned to eliminate duplicates Z: 6 7.195 1.695 0.585 0.694 1.000 0.600 CA 1.003 Z: 10 9.669 1.641 0.288 0.880 0.889 0.778 CB 1.243 9 residues pruned to eliminate duplicates Z: 10 14.121 1.629 0.865 0.888 1.000 0.667 CB 1.116 11 residues pruned to eliminate duplicates Z: 9 11.373 1.758 0.453 0.882 1.000 0.750 CB 1.140 9 residues pruned to eliminate duplicates Z: 57 25.672 1.823 0.503 0.588 0.911 0.536 CB 1.264 63 residues pruned to eliminate duplicates Z: 42 24.387 1.815 0.516 0.659 0.902 0.634 CA 1.323 41 residues pruned to eliminate duplicates Z: 17 18.704 1.765 0.804 0.741 0.938 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 19 15.172 1.815 0.230 0.919 1.000 0.889 CB 1.128 19 residues pruned to eliminate duplicates Z: 9 2.744 1.374 0.645 0.582 0.750 0.750 CB 0.529 9 residues pruned to eliminate duplicates Z: 6 4.396 1.464 0.377 0.774 0.800 0.200 CB 0.957 Z: 16 12.180 1.727 0.520 0.844 0.933 0.667 CA 0.955 16 residues pruned to eliminate duplicates Z: 6 2.923 1.458 0.343 0.782 1.000 0.800 CB 0.521 Z: 10 10.570 1.729 0.316 0.841 1.000 0.889 CA 1.155 10 residues pruned to eliminate duplicates 7 1.781 1.408 -0.042 0.363 0.833 0.667 CB 0.749 ? Z: 9 8.321 1.678 0.511 0.728 0.875 0.375 CB 1.080 9 residues pruned to eliminate duplicates Z: 13 10.354 1.689 0.490 0.882 1.000 0.833 CB 0.859 13 residues pruned to eliminate duplicates Z: 30 23.160 1.793 0.709 0.668 0.966 0.621 CA 1.244 30 residues pruned to eliminate duplicates Z: 9 7.885 1.759 0.330 0.562 0.875 0.750 CA 1.283 9 residues pruned to eliminate duplicates Z: 21 11.371 1.611 0.691 0.488 0.800 0.600 CA 1.181 21 residues pruned to eliminate duplicates Z: 12 20.045 1.915 0.783 0.816 1.000 0.636 CA 1.345 12 residues pruned to eliminate duplicates Z: 13 11.506 1.690 0.457 0.874 1.000 0.500 CB 0.982 13 residues pruned to eliminate duplicates Z: 7 3.436 1.328 0.167 0.593 0.833 0.500 CB 0.994 Z: 7 4.350 1.596 0.529 0.453 0.833 0.500 CB 0.917 Z: 19 4.988 1.531 0.408 0.315 0.722 0.389 CB 0.927 Z: 13 11.398 1.765 0.381 0.861 1.000 0.583 CB 0.992 13 residues pruned to eliminate duplicates Z: 8 8.578 1.546 0.439 0.689 1.000 0.571 N 1.227 Z: 6 3.310 1.453 0.306 0.516 0.800 0.600 CA 0.960 6 residues pruned to eliminate duplicates Z: 28 20.685 1.800 0.778 0.638 0.926 0.556 CB 1.181 28 residues pruned to eliminate duplicates Z: 10 5.188 1.402 0.237 0.478 1.000 0.556 CB 1.019 Z: 15 8.065 1.727 0.669 0.480 0.929 0.643 CB 0.822 Z: 20 15.562 1.746 0.359 0.910 0.947 0.842 CB 1.127 20 residues pruned to eliminate duplicates Z: 11 12.496 1.771 0.492 0.861 1.000 0.500 CB 1.099 11 residues pruned to eliminate duplicates Z: 13 10.204 1.547 0.625 0.573 1.000 0.750 CA 1.092 9 residues pruned to eliminate duplicates Z: 18 17.225 1.783 0.416 0.907 0.941 0.647 CB 1.249 18 residues pruned to eliminate duplicates Z: 30 14.850 1.667 0.542 0.596 0.897 0.586 CA 1.091 30 residues pruned to eliminate duplicates Z: 7 7.165 1.677 0.807 0.719 0.833 0.667 CB 0.950 7 residues pruned to eliminate duplicates Z: 52 30.690 1.867 0.722 0.637 0.922 0.667 CB 1.275 71 residues pruned to eliminate duplicates Z: 6 4.285 1.487 0.358 0.714 0.800 0.600 CA 0.977 Z: 20 18.267 1.710 0.735 0.674 0.947 0.737 CB 1.270 45 residues pruned to eliminate duplicates Z: 6 5.084 1.489 0.738 0.835 1.000 0.800 CB 0.658 6 residues pruned to eliminate duplicates 6 1.239 1.457 0.431 0.657 1.000 0.800 CB 0.230 ? Z: 8 6.136 1.612 0.577 0.528 0.714 0.714 CA 1.241 8 residues pruned to eliminate duplicates 6 1.583 1.148 0.492 0.674 0.600 0.600 N 0.587 ? Z: 10 10.173 1.804 0.215 0.912 1.000 0.889 CA 1.096 16 residues pruned to eliminate duplicates Z: 9 5.217 1.654 0.252 0.592 0.750 0.500 N 1.087 9 residues pruned to eliminate duplicates Z: 8 5.756 1.618 0.708 0.785 1.000 0.857 CB 0.613 Z: 16 21.967 1.832 0.820 0.856 1.000 0.600 CA 1.254 17 residues pruned to eliminate duplicates Z: 13 9.098 1.767 0.654 0.784 0.583 0.417 CB 1.200 13 residues pruned to eliminate duplicates Z: 50 28.411 1.758 0.735 0.617 0.959 0.571 CA 1.242 55 residues pruned to eliminate duplicates Z: 11 5.797 1.664 0.602 0.439 0.800 0.500 CB 0.916 6 residues pruned to eliminate duplicates Z: 13 9.780 1.590 0.424 0.751 1.000 0.750 CA 0.997 16 residues pruned to eliminate duplicates Z: 7 3.303 1.420 -0.173 0.813 1.000 1.000 O 0.875 7 residues pruned to eliminate duplicates Z: 12 14.681 1.715 0.712 0.877 1.000 0.909 CA 1.094 12 residues pruned to eliminate duplicates Z: 14 15.526 1.851 0.597 0.929 1.000 0.923 CA 1.020 14 residues pruned to eliminate duplicates Z: 16 23.927 1.869 0.931 0.910 1.000 0.600 CB 1.215 16 residues pruned to eliminate duplicates Z: 8 7.029 1.579 0.390 0.588 0.857 0.714 CB 1.298 Z: 7 2.724 1.245 0.309 0.513 0.833 0.500 CA 0.808 Z: 16 14.607 1.873 0.326 0.851 1.000 0.667 CA 1.124 16 residues pruned to eliminate duplicates Z: 7 3.628 1.402 0.779 0.494 0.833 0.667 CB 0.716 7 1.415 1.318 0.330 0.569 0.833 0.667 CA 0.370 ? Z: 6 6.271 1.744 -0.016 0.726 1.000 0.800 CA 1.334 6 residues pruned to eliminate duplicates Z: 16 19.068 1.769 0.540 0.880 1.000 0.867 CA 1.310 19 residues pruned to eliminate duplicates Z: 7 2.350 1.417 0.361 0.635 0.833 0.833 CB 0.526 6 1.296 1.539 0.138 0.164 0.400 0.400 CB 1.246 ? Z: 11 15.192 1.617 1.062 0.889 0.900 0.800 CA 1.153 10 residues pruned to eliminate duplicates Z: 11 10.761 1.606 0.558 0.814 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 7 5.456 1.736 -0.009 0.675 1.000 1.000 CB 1.102 7 residues pruned to eliminate duplicates Z: 10 6.200 1.546 0.307 0.836 0.778 0.444 CB 0.985 8 residues pruned to eliminate duplicates Z: 11 12.282 1.639 0.881 0.688 1.000 0.800 CA 1.061 11 residues pruned to eliminate duplicates Z: 6 8.203 1.714 0.608 0.598 1.000 0.800 CA 1.213 6 residues pruned to eliminate duplicates Z: 6 6.737 2.013 -0.101 0.883 1.000 1.000 CA 1.204 6 residues pruned to eliminate duplicates Z: 38 27.304 1.859 0.704 0.603 0.946 0.649 CA 1.359 31 residues pruned to eliminate duplicates Z: 16 9.836 1.482 0.491 0.561 0.933 0.800 CB 1.160 16 residues pruned to eliminate duplicates Z: 11 7.646 1.678 0.384 0.593 0.900 0.700 CA 1.058 11 residues pruned to eliminate duplicates Z: 7 3.516 1.427 0.675 0.652 0.833 0.833 CB 0.626 Z: 10 10.524 1.735 0.625 0.839 1.000 0.889 CA 0.929 11 residues pruned to eliminate duplicates Z: 15 14.080 1.829 0.289 0.804 1.000 0.714 CA 1.223 15 residues pruned to eliminate duplicates Z: 35 19.114 1.825 0.518 0.696 0.941 0.765 CA 1.051 35 residues pruned to eliminate duplicates Z: 9 14.815 1.643 0.878 0.901 1.000 1.000 CA 1.212 9 residues pruned to eliminate duplicates Z: 7 6.286 1.538 0.313 0.610 1.000 0.833 CB 1.145 7 residues pruned to eliminate duplicates Z: 11 6.260 1.538 0.346 0.870 0.800 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 7 4.752 1.627 0.645 0.518 0.667 0.500 CB 1.068 7 residues pruned to eliminate duplicates Z: 28 15.664 1.714 0.671 0.558 0.852 0.333 CB 1.167 28 residues pruned to eliminate duplicates Z: 16 10.904 1.687 0.507 0.816 1.000 0.733 CA 0.841 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 16.963 1.924 0.542 0.859 1.000 0.636 CA 1.268 12 residues pruned to eliminate duplicates Z: 11 16.590 1.861 0.712 0.853 1.000 0.700 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 10.877 1.853 0.415 0.809 0.900 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 13 17.092 1.799 0.926 0.813 1.000 0.750 CB 1.084 13 residues pruned to eliminate duplicates Z: 13 13.745 1.705 0.792 0.795 0.917 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 13 15.362 1.815 0.892 0.801 0.917 0.667 CB 1.083 12 residues pruned to eliminate duplicates Z: 12 18.027 1.862 0.813 0.909 0.909 0.818 CA 1.257 13 residues pruned to eliminate duplicates Z: 12 16.726 1.886 0.871 0.893 0.909 0.727 CB 1.128 12 residues pruned to eliminate duplicates Z: 12 15.688 1.753 0.917 0.812 1.000 0.727 CB 1.073 11 residues pruned to eliminate duplicates Z: 12 12.934 1.919 0.458 0.827 0.909 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 18 17.279 1.708 0.652 0.733 0.941 0.647 CA 1.280 18 residues pruned to eliminate duplicates Z: 18 20.125 1.820 0.707 0.776 0.941 0.706 CA 1.309 18 residues pruned to eliminate duplicates Z: 22 17.495 1.622 0.758 0.664 0.952 0.667 CB 1.208 22 residues pruned to eliminate duplicates Z: 18 23.085 1.809 0.854 0.780 0.941 0.765 CB 1.385 16 residues pruned to eliminate duplicates Z: 16 22.684 1.848 0.799 0.846 1.000 0.800 CA 1.309 18 residues pruned to eliminate duplicates Z: 18 18.364 1.700 0.958 0.830 0.941 0.529 CA 1.069 18 residues pruned to eliminate duplicates Z: 12 16.359 1.847 0.803 0.754 1.000 0.455 CA 1.181 12 residues pruned to eliminate duplicates Z: 19 20.661 1.730 0.837 0.739 0.944 0.778 CA 1.310 18 residues pruned to eliminate duplicates Z: 18 20.703 1.672 0.927 0.835 1.000 0.471 CA 1.168 18 residues pruned to eliminate duplicates Z: 20 21.008 1.669 0.886 0.701 1.000 0.632 CA 1.274 16 residues pruned to eliminate duplicates Z: 17 23.307 1.765 0.929 0.829 1.000 0.688 CA 1.287 21 residues pruned to eliminate duplicates Z: 17 20.847 1.749 0.866 0.816 0.938 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 21 19.716 1.680 0.874 0.688 0.950 0.650 CB 1.240 17 residues pruned to eliminate duplicates Z: 14 16.447 1.674 0.907 0.800 0.923 0.538 CA 1.191 14 residues pruned to eliminate duplicates Z: 16 17.269 1.896 0.538 0.920 1.000 0.867 CA 1.077 16 residues pruned to eliminate duplicates Z: 11 13.686 1.771 0.599 0.777 1.000 0.600 CA 1.198 11 residues pruned to eliminate duplicates Z: 13 12.430 1.686 1.030 0.656 0.833 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 17 10.337 1.682 0.672 0.628 0.875 0.750 CA 0.931 17 residues pruned to eliminate duplicates Z: 16 24.356 1.931 0.896 0.871 1.000 0.733 CA 1.253 16 residues pruned to eliminate duplicates Z: 16 27.059 1.903 0.948 0.931 1.000 0.867 CA 1.317 16 residues pruned to eliminate duplicates Z: 16 24.804 1.923 0.968 0.873 1.000 0.800 CA 1.232 16 residues pruned to eliminate duplicates Z: 15 23.898 1.914 0.857 0.936 1.000 0.857 CA 1.251 15 residues pruned to eliminate duplicates Z: 17 20.550 1.839 0.829 0.891 1.000 0.688 CA 1.098 17 residues pruned to eliminate duplicates Z: 15 22.275 1.927 0.988 0.860 1.000 0.714 CA 1.142 15 residues pruned to eliminate duplicates Z: 17 20.356 1.865 0.859 0.862 0.938 0.562 CA 1.150 17 residues pruned to eliminate duplicates Z: 17 20.015 1.863 0.735 0.885 1.000 0.812 CA 1.118 17 residues pruned to eliminate duplicates Z: 17 22.101 1.894 0.723 0.893 1.000 0.812 CA 1.215 17 residues pruned to eliminate duplicates Z: 6 2.459 1.430 0.392 0.489 0.600 0.200 CB 0.931 6 residues pruned to eliminate duplicates Z: 17 25.850 1.868 0.881 0.936 1.000 0.750 CA 1.281 17 residues pruned to eliminate duplicates Z: 10 10.800 1.831 0.517 0.698 0.889 0.778 CB 1.216 10 residues pruned to eliminate duplicates Z: 21 15.478 1.875 0.413 0.586 0.900 0.700 CA 1.336 21 residues pruned to eliminate duplicates Z: 17 12.953 1.896 0.345 0.708 0.875 0.812 CA 1.201 21 residues pruned to eliminate duplicates Z: 12 8.278 1.770 0.079 0.899 0.909 0.727 CA 1.028 12 residues pruned to eliminate duplicates Z: 28 14.823 1.814 0.496 0.674 0.889 0.741 CA 1.007 28 residues pruned to eliminate duplicates Z: 36 13.740 1.720 0.426 0.458 0.800 0.571 CA 1.236 36 residues pruned to eliminate duplicates Z: 26 14.027 1.843 0.290 0.685 0.960 0.680 CA 1.037 26 residues pruned to eliminate duplicates Z: 13 11.512 1.947 0.367 0.632 0.917 0.500 CA 1.204 13 residues pruned to eliminate duplicates Z: 22 15.969 1.831 0.645 0.650 0.810 0.524 CA 1.242 22 residues pruned to eliminate duplicates Z: 12 16.341 2.017 0.643 0.786 0.909 0.727 CA 1.272 12 residues pruned to eliminate duplicates Z: 30 19.572 1.867 0.513 0.666 0.966 0.724 CA 1.143 30 residues pruned to eliminate duplicates Z: 42 20.376 1.798 0.523 0.524 0.902 0.634 CB 1.257 57 residues pruned to eliminate duplicates Z: 26 17.877 1.779 0.624 0.540 0.960 0.560 CA 1.239 26 residues pruned to eliminate duplicates Z: 26 17.558 1.871 0.575 0.640 0.920 0.680 CA 1.136 26 residues pruned to eliminate duplicates Z: 22 16.307 1.825 0.686 0.629 0.905 0.524 CA 1.133 22 residues pruned to eliminate duplicates Z: 27 18.064 1.867 0.442 0.722 0.962 0.692 CA 1.120 27 residues pruned to eliminate duplicates Z: 33 15.909 1.785 0.610 0.524 0.938 0.469 CB 1.020 33 residues pruned to eliminate duplicates Z: 27 18.205 1.808 0.575 0.684 0.962 0.692 CA 1.101 27 residues pruned to eliminate duplicates Z: 36 20.429 1.735 0.643 0.582 0.914 0.543 CA 1.224 46 residues pruned to eliminate duplicates Z: 19 9.679 1.657 0.655 0.535 0.889 0.667 CA 0.904 19 residues pruned to eliminate duplicates Z: 31 19.884 1.846 0.535 0.712 0.933 0.600 CA 1.132 31 residues pruned to eliminate duplicates Z: 26 19.609 1.829 0.673 0.688 0.960 0.680 CA 1.124 26 residues pruned to eliminate duplicates Z: 50 25.272 1.812 0.565 0.635 1.000 0.673 CA 1.122 57 residues pruned to eliminate duplicates Z: 26 18.392 1.799 0.785 0.620 0.880 0.720 CA 1.163 26 residues pruned to eliminate duplicates Z: 27 19.059 1.829 0.632 0.614 0.923 0.538 CB 1.218 27 residues pruned to eliminate duplicates Z: 32 19.221 1.818 0.588 0.599 0.871 0.484 CA 1.249 32 residues pruned to eliminate duplicates Z: 45 26.540 1.807 0.730 0.600 0.955 0.705 CB 1.219 45 residues pruned to eliminate duplicates Z: 17 11.983 1.725 0.725 0.645 1.000 0.750 CA 0.880 17 residues pruned to eliminate duplicates Z: 43 16.943 1.731 0.486 0.524 0.881 0.643 CA 1.126 43 residues pruned to eliminate duplicates Z: 24 12.454 1.757 0.214 0.621 0.957 0.609 CA 1.135 24 residues pruned to eliminate duplicates Z: 42 22.919 1.758 0.603 0.629 0.902 0.439 CB 1.247 42 residues pruned to eliminate duplicates Z: 20 8.246 1.663 0.529 0.263 0.842 0.526 CB 1.158 20 residues pruned to eliminate duplicates Z: 19 12.691 1.647 0.541 0.564 0.944 0.778 CA 1.173 19 residues pruned to eliminate duplicates Z: 37 23.781 1.818 0.559 0.643 0.972 0.583 CA 1.258 37 residues pruned to eliminate duplicates Z: 28 14.090 1.781 0.677 0.482 0.926 0.593 CA 0.999 28 residues pruned to eliminate duplicates Z: 31 11.339 1.672 0.378 0.373 0.933 0.533 CA 1.103 31 residues pruned to eliminate duplicates Z: 18 12.000 1.758 0.554 0.385 0.941 0.353 CB 1.279 18 residues pruned to eliminate duplicates Z: 19 9.846 1.732 0.485 0.470 0.944 0.556 CA 0.985 19 residues pruned to eliminate duplicates Z: 17 10.665 1.761 0.397 0.441 0.938 0.562 CA 1.229 17 residues pruned to eliminate duplicates Z: 28 9.048 1.667 0.279 0.400 0.815 0.519 CB 1.113 28 residues pruned to eliminate duplicates Z: 26 17.435 1.776 0.559 0.515 1.000 0.680 CA 1.240 26 residues pruned to eliminate duplicates Z: 25 12.897 1.685 0.547 0.446 0.875 0.667 CA 1.220 25 residues pruned to eliminate duplicates Z: 11 12.040 1.764 0.670 0.435 1.000 0.600 CA 1.383 17 residues pruned to eliminate duplicates Z: 29 12.555 1.690 0.566 0.345 0.857 0.429 CB 1.239 40 residues pruned to eliminate duplicates Z: 36 21.728 1.824 0.601 0.581 0.914 0.657 CA 1.272 30 residues pruned to eliminate duplicates Z: 8 5.280 1.618 0.232 0.538 0.857 0.571 N 1.125 8 residues pruned to eliminate duplicates Z: 48 25.568 1.808 0.650 0.606 0.957 0.553 CA 1.180 48 residues pruned to eliminate duplicates Z: 24 10.744 1.750 0.409 0.473 0.826 0.522 CA 1.130 24 residues pruned to eliminate duplicates Z: 42 26.667 1.806 0.843 0.573 0.927 0.561 CA 1.259 42 residues pruned to eliminate duplicates Z: 41 23.734 1.808 0.742 0.608 0.900 0.725 CA 1.195 41 residues pruned to eliminate duplicates Z: 37 20.003 1.768 0.624 0.553 0.944 0.528 CA 1.168 37 residues pruned to eliminate duplicates Z: 25 14.118 1.794 0.535 0.610 0.917 0.667 CA 1.029 25 residues pruned to eliminate duplicates Z: 35 16.294 1.794 0.486 0.525 0.912 0.618 CA 1.121 35 residues pruned to eliminate duplicates Z: 14 11.594 1.838 0.586 0.872 1.000 0.846 CA 0.804 14 residues pruned to eliminate duplicates Z: 65 28.055 1.775 0.703 0.566 0.938 0.703 CA 1.160 65 residues pruned to eliminate duplicates Z: 25 19.279 1.845 0.769 0.682 0.917 0.833 CA 1.113 25 residues pruned to eliminate duplicates Z: 64 26.110 1.775 0.603 0.538 0.889 0.603 CA 1.253 64 residues pruned to eliminate duplicates Z: 71 33.813 1.817 0.700 0.642 0.986 0.671 CA 1.162 71 residues pruned to eliminate duplicates Z: 23 23.674 1.834 1.129 0.588 0.955 0.682 CB 1.245 21 residues pruned to eliminate duplicates Z: 12 14.242 1.841 0.858 0.921 1.000 0.727 CA 0.883 12 residues pruned to eliminate duplicates Z: 41 24.492 1.789 0.762 0.556 0.925 0.475 CA 1.258 41 residues pruned to eliminate duplicates Z: 19 19.885 1.851 0.827 0.711 1.000 0.833 CA 1.144 19 residues pruned to eliminate duplicates Z: 30 21.450 1.835 0.768 0.581 0.966 0.621 CA 1.176 32 residues pruned to eliminate duplicates Z: 13 17.969 1.864 0.978 0.912 0.917 0.583 CA 1.087 13 residues pruned to eliminate duplicates Z: 42 23.372 1.815 0.700 0.552 0.951 0.683 CA 1.182 42 residues pruned to eliminate duplicates Z: 31 24.436 1.848 0.804 0.589 1.000 0.600 CA 1.229 30 residues pruned to eliminate duplicates Z: 6 2.063 1.302 1.265 0.264 0.600 0.400 CA 0.683 6 residues pruned to eliminate duplicates Z: 29 21.012 1.771 0.994 0.602 0.893 0.607 CA 1.143 29 residues pruned to eliminate duplicates Z: 13 13.377 1.849 0.898 0.409 0.833 0.500 CA 1.453 13 residues pruned to eliminate duplicates Z: 22 22.615 1.871 1.088 0.658 0.905 0.762 CA 1.207 22 residues pruned to eliminate duplicates Z: 30 24.120 1.848 0.926 0.607 0.966 0.621 CA 1.177 30 residues pruned to eliminate duplicates Z: 72 33.567 1.823 0.737 0.606 0.930 0.577 CA 1.224 73 residues pruned to eliminate duplicates Z: 10 4.881 1.379 0.462 0.546 0.778 0.333 CB 0.992 6 residues pruned to eliminate duplicates Z: 9 8.509 1.698 0.621 0.673 0.750 0.500 N 1.243 9 residues pruned to eliminate duplicates Z: 14 17.570 1.703 0.962 0.771 0.923 0.692 CA 1.242 14 residues pruned to eliminate duplicates Z: 10 14.015 1.752 1.130 0.662 0.889 0.444 CB 1.211 10 residues pruned to eliminate duplicates Z: 13 19.403 1.854 0.804 0.772 1.000 0.583 CA 1.316 13 residues pruned to eliminate duplicates Z: 11 10.675 1.548 0.617 0.853 1.000 0.600 CA 0.997 11 residues pruned to eliminate duplicates Z: 17 22.629 1.811 0.889 0.724 1.000 0.562 CA 1.352 17 residues pruned to eliminate duplicates Z: 16 24.214 1.837 0.916 0.764 1.000 0.667 CA 1.405 16 residues pruned to eliminate duplicates Z: 17 21.851 1.795 0.858 0.720 1.000 0.500 CB 1.343 17 residues pruned to eliminate duplicates Z: 15 20.696 1.842 0.683 0.791 1.000 0.500 CB 1.382 15 residues pruned to eliminate duplicates Z: 18 18.625 1.776 0.730 0.701 0.941 0.471 CB 1.300 18 residues pruned to eliminate duplicates Z: 21 22.925 1.766 0.910 0.671 0.950 0.500 N 1.366 15 residues pruned to eliminate duplicates Z: 7 4.053 1.581 0.379 0.542 1.000 0.667 CB 0.728 7 residues pruned to eliminate duplicates Z: 20 20.141 1.693 0.812 0.656 0.947 0.474 CB 1.376 20 residues pruned to eliminate duplicates Z: 10 9.115 1.766 0.493 0.515 0.889 0.556 N 1.277 11 residues pruned to eliminate duplicates Z: 7 12.297 1.600 1.027 0.771 1.000 0.500 CB 1.217 7 residues pruned to eliminate duplicates Z: 12 10.348 1.788 0.412 0.548 0.909 0.818 N 1.296 15 residues pruned to eliminate duplicates Z: 6 10.861 1.801 0.730 0.715 1.000 0.600 CA 1.282 7 residues pruned to eliminate duplicates Z: 8 13.292 1.845 0.606 0.597 1.000 0.429 CB 1.546 8 residues pruned to eliminate duplicates Z: 15 11.518 1.733 0.487 0.454 0.929 0.643 N 1.349 13 residues pruned to eliminate duplicates Z: 6 2.840 1.401 0.440 0.248 1.000 0.600 N 0.842 7 residues pruned to eliminate duplicates Z: 7 5.549 1.290 0.770 0.495 1.000 0.333 CA 0.997 7 residues pruned to eliminate duplicates Z: 10 10.153 1.620 0.721 0.610 1.000 0.556 CA 1.093 10 residues pruned to eliminate duplicates Z: 10 10.065 1.643 0.613 0.725 1.000 0.778 CB 1.033 10 residues pruned to eliminate duplicates Z: 9 9.124 1.559 0.533 0.717 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 17 8.671 1.528 0.713 0.455 0.938 0.500 CA 0.926 17 residues pruned to eliminate duplicates Z: 22 17.332 1.702 0.650 0.696 0.952 0.714 CA 1.182 22 residues pruned to eliminate duplicates Z: 12 8.956 1.549 0.452 0.794 0.909 0.545 CA 1.021 12 residues pruned to eliminate duplicates Z: 21 17.465 1.693 0.714 0.693 0.950 0.750 CA 1.187 21 residues pruned to eliminate duplicates Z: 6 5.724 1.560 0.415 0.651 0.800 0.600 N 1.261 6 residues pruned to eliminate duplicates Z: 24 12.850 1.659 0.446 0.605 0.957 0.609 CA 1.057 24 residues pruned to eliminate duplicates Z: 26 13.951 1.631 0.536 0.572 0.880 0.600 CA 1.180 24 residues pruned to eliminate duplicates Z: 18 17.374 1.706 0.614 0.750 0.941 0.706 CA 1.301 18 residues pruned to eliminate duplicates Z: 23 14.849 1.658 0.554 0.690 0.909 0.636 CA 1.135 23 residues pruned to eliminate duplicates Z: 22 16.756 1.631 0.757 0.684 0.952 0.619 CA 1.132 26 residues pruned to eliminate duplicates Z: 11 11.080 1.602 0.555 0.824 0.900 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 29 16.087 1.680 0.614 0.532 0.929 0.607 CA 1.170 50 residues pruned to eliminate duplicates Z: 21 18.027 1.701 0.736 0.689 0.950 0.550 CB 1.208 Z: 12 13.874 1.584 0.846 0.779 1.000 0.545 CA 1.119 13 residues pruned to eliminate duplicates Z: 11 10.660 1.669 0.622 0.782 0.900 0.600 CB 1.080 11 residues pruned to eliminate duplicates Z: 11 10.488 1.608 0.571 0.807 1.000 0.500 CA 1.005 11 residues pruned to eliminate duplicates Z: 6 6.812 1.534 0.823 0.624 0.800 0.600 N 1.212 6 residues pruned to eliminate duplicates Z: 11 13.692 1.820 0.492 0.674 1.000 0.900 CB 1.358 11 residues pruned to eliminate duplicates Z: 13 11.336 1.642 0.685 0.591 0.917 0.833 CB 1.183 13 residues pruned to eliminate duplicates Z: 30 21.708 1.706 0.917 0.602 0.862 0.483 CB 1.297 30 residues pruned to eliminate duplicates Z: 11 15.363 1.809 0.533 0.710 1.000 0.800 CB 1.448 11 residues pruned to eliminate duplicates Z: 11 15.771 1.842 0.564 0.749 1.000 0.900 CB 1.386 11 residues pruned to eliminate duplicates Z: 11 14.100 1.810 0.506 0.705 1.000 0.900 CB 1.357 11 residues pruned to eliminate duplicates Z: 8 7.145 1.675 0.633 0.517 0.714 0.429 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 9.585 1.767 0.373 0.598 0.900 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 11 15.648 1.835 0.504 0.747 1.000 0.900 CB 1.437 12 residues pruned to eliminate duplicates Z: 13 8.672 1.626 0.193 0.864 0.917 0.833 CA 1.032 13 residues pruned to eliminate duplicates Z: 9 3.792 1.441 0.238 0.384 0.875 0.375 CA 0.972 9 residues pruned to eliminate duplicates Z: 8 3.486 1.503 0.182 0.466 1.000 0.571 CA 0.768 8 residues pruned to eliminate duplicates Z: 8 4.176 1.626 0.344 0.397 0.714 0.286 CB 1.128 8 residues pruned to eliminate duplicates Z: 10 6.247 1.668 0.157 0.725 1.000 0.667 CA 0.882 10 residues pruned to eliminate duplicates Z: 12 7.146 1.654 0.307 0.782 0.818 0.455 CA 0.950 12 residues pruned to eliminate duplicates Z: 10 6.570 1.601 0.218 0.806 1.000 0.556 CB 0.860 10 residues pruned to eliminate duplicates Z: 9 6.085 1.620 0.278 0.663 0.875 0.625 CA 1.021 9 residues pruned to eliminate duplicates Z: 14 6.027 1.534 0.059 0.656 0.846 0.462 CB 1.052 14 residues pruned to eliminate duplicates Z: 11 5.702 1.535 0.072 0.860 0.900 0.700 CB 0.895 11 residues pruned to eliminate duplicates Z: 14 7.667 1.637 0.208 0.638 0.923 0.538 CB 1.024 14 residues pruned to eliminate duplicates Z: 27 14.186 1.657 0.454 0.572 0.923 0.654 CA 1.167 42 residues pruned to eliminate duplicates Z: 12 9.239 1.538 0.386 0.813 1.000 0.636 CB 0.996 Z: 6 3.435 1.388 0.380 0.481 0.800 0.600 C 1.022 Z: 22 15.940 1.850 0.503 0.582 0.905 0.524 CA 1.278 28 residues pruned to eliminate duplicates Z: 9 7.369 1.700 0.751 0.409 0.875 0.500 CB 1.100 10 residues pruned to eliminate duplicates Z: 19 12.806 1.743 0.157 0.756 0.944 0.778 CA 1.261 19 residues pruned to eliminate duplicates Z: 53 22.905 1.814 0.391 0.605 0.942 0.615 CA 1.209 53 residues pruned to eliminate duplicates Z: 33 19.748 1.880 0.308 0.697 0.938 0.656 CA 1.266 33 residues pruned to eliminate duplicates Z: 29 16.635 1.841 0.478 0.609 0.893 0.679 CA 1.167 29 residues pruned to eliminate duplicates Z: 17 10.698 1.737 0.592 0.546 0.750 0.688 CB 1.232 17 residues pruned to eliminate duplicates Z: 40 24.812 1.840 0.496 0.705 0.897 0.718 CA 1.335 40 residues pruned to eliminate duplicates Z: 39 25.822 1.874 0.451 0.721 0.947 0.711 CA 1.331 38 residues pruned to eliminate duplicates Z: 9 16.135 1.972 0.819 0.832 0.875 0.875 CA 1.364 9 residues pruned to eliminate duplicates Z: 23 24.660 1.924 0.715 0.717 0.909 0.636 CB 1.440 24 residues pruned to eliminate duplicates Z: 13 18.602 1.901 0.723 0.859 0.917 0.583 CA 1.316 13 residues pruned to eliminate duplicates Z: 17 20.212 1.963 0.594 0.778 0.875 0.500 CA 1.445 17 residues pruned to eliminate duplicates Z: 24 20.398 1.849 0.623 0.712 0.870 0.696 CB 1.344 24 residues pruned to eliminate duplicates Z: 43 20.942 1.786 0.518 0.624 0.881 0.619 CB 1.204 43 residues pruned to eliminate duplicates Z: 42 23.923 1.872 0.393 0.657 0.976 0.634 CA 1.269 42 residues pruned to eliminate duplicates Z: 23 19.579 1.875 0.451 0.679 0.909 0.591 CA 1.432 23 residues pruned to eliminate duplicates Z: 22 14.350 1.841 0.209 0.645 1.000 0.619 CA 1.229 22 residues pruned to eliminate duplicates Z: 34 22.587 1.900 0.595 0.637 0.909 0.485 CB 1.255 34 residues pruned to eliminate duplicates Z: 30 16.025 1.849 0.514 0.554 0.828 0.448 CB 1.218 30 residues pruned to eliminate duplicates Z: 18 12.060 1.941 0.204 0.588 0.941 0.647 CB 1.222 18 residues pruned to eliminate duplicates Z: 38 22.853 1.825 0.474 0.645 0.973 0.405 CA 1.254 38 residues pruned to eliminate duplicates Z: 39 22.501 1.869 0.515 0.660 0.868 0.553 CB 1.279 39 residues pruned to eliminate duplicates Z: 32 22.480 1.914 0.318 0.744 0.968 0.645 CB 1.329 32 residues pruned to eliminate duplicates Z: 38 25.354 1.879 0.428 0.705 0.973 0.649 CB 1.324 38 residues pruned to eliminate duplicates Z: 60 25.690 1.810 0.486 0.584 0.898 0.610 CB 1.277 60 residues pruned to eliminate duplicates Z: 26 16.288 1.758 0.574 0.546 0.920 0.720 CB 1.224 26 residues pruned to eliminate duplicates Z: 12 14.228 1.877 0.356 0.823 0.909 0.818 CB 1.401 12 residues pruned to eliminate duplicates Z: 30 21.013 1.808 0.568 0.679 0.966 0.759 CB 1.209 30 residues pruned to eliminate duplicates Z: 46 24.243 1.727 0.657 0.636 0.933 0.600 CB 1.191 44 residues pruned to eliminate duplicates Z: 13 16.106 1.771 0.665 0.822 1.000 0.417 CB 1.193 13 residues pruned to eliminate duplicates Z: 58 29.680 1.820 0.691 0.617 0.930 0.684 CB 1.230 58 residues pruned to eliminate duplicates Z: 27 20.930 1.759 0.682 0.608 1.000 0.769 CA 1.252 27 residues pruned to eliminate duplicates Z: 52 29.755 1.858 0.663 0.622 0.961 0.667 CB 1.251 52 residues pruned to eliminate duplicates Z: 54 30.594 1.856 0.662 0.616 0.962 0.660 CB 1.268 54 residues pruned to eliminate duplicates Z: 66 29.989 1.781 0.657 0.643 0.923 0.538 CB 1.195 58 residues pruned to eliminate duplicates Z: 12 20.370 1.824 0.804 0.864 1.000 0.727 CB 1.369 12 residues pruned to eliminate duplicates Z: 25 19.928 1.863 0.606 0.616 0.958 0.750 CB 1.271 25 residues pruned to eliminate duplicates Z: 29 21.427 1.816 0.672 0.558 1.000 0.750 CB 1.260 29 residues pruned to eliminate duplicates Z: 30 21.577 1.800 0.627 0.548 1.000 0.759 CB 1.306 30 residues pruned to eliminate duplicates Z: 28 19.721 1.841 0.578 0.612 0.963 0.741 CA 1.220 28 residues pruned to eliminate duplicates Z: 56 28.765 1.800 0.772 0.591 0.909 0.564 CB 1.226 56 residues pruned to eliminate duplicates Z: 23 20.695 1.853 0.859 0.645 0.864 0.682 CB 1.296 23 residues pruned to eliminate duplicates Z: 69 33.192 1.832 0.682 0.661 0.912 0.662 CB 1.235 69 residues pruned to eliminate duplicates Z: 39 22.311 1.850 0.516 0.557 0.974 0.579 CB 1.254 39 residues pruned to eliminate duplicates Z: 39 21.608 1.740 0.653 0.620 0.895 0.605 CB 1.216 39 residues pruned to eliminate duplicates Z: 60 28.951 1.817 0.586 0.611 0.898 0.593 CB 1.311 60 residues pruned to eliminate duplicates Z: 53 21.700 1.827 0.533 0.566 0.904 0.615 CB 1.114 53 residues pruned to eliminate duplicates Z: 42 26.741 1.834 0.631 0.668 0.951 0.659 CA 1.256 68 residues pruned to eliminate duplicates Z: 69 34.512 1.824 0.700 0.663 0.941 0.618 CB 1.234 69 residues pruned to eliminate duplicates Z: 20 8.786 1.753 0.522 0.406 0.895 0.579 CB 0.932 20 residues pruned to eliminate duplicates Z: 16 14.985 1.758 0.613 0.769 0.933 0.533 CA 1.152 16 residues pruned to eliminate duplicates Z: 11 3.475 1.675 0.020 0.379 0.800 0.400 CB 0.914 Z: 16 11.512 1.799 0.277 0.779 0.933 0.733 CA 1.084 27 residues pruned to eliminate duplicates Z: 18 11.321 1.758 0.352 0.664 0.882 0.471 CA 1.125 18 residues pruned to eliminate duplicates Z: 16 12.196 1.802 0.301 0.753 0.933 0.667 CA 1.148 16 residues pruned to eliminate duplicates Z: 69 31.559 1.826 0.650 0.591 0.926 0.632 CA 1.257 60 residues pruned to eliminate duplicates Z: 22 12.795 1.805 0.355 0.638 0.857 0.571 CA 1.170 22 residues pruned to eliminate duplicates Z: 23 11.874 1.798 0.225 0.672 0.864 0.636 CA 1.136 23 residues pruned to eliminate duplicates Z: 15 10.931 1.826 0.233 0.770 0.929 0.643 CA 1.100 15 residues pruned to eliminate duplicates Z: 17 15.792 1.834 0.450 0.745 1.000 0.812 CA 1.192 17 residues pruned to eliminate duplicates Z: 20 14.641 1.798 0.331 0.737 0.947 0.789 CA 1.198 20 residues pruned to eliminate duplicates Z: 19 7.150 1.697 0.236 0.363 0.833 0.389 CB 1.116 19 residues pruned to eliminate duplicates Z: 13 7.743 1.625 0.313 0.443 0.917 0.750 CA 1.212 13 residues pruned to eliminate duplicates Z: 23 14.480 1.778 0.349 0.605 0.909 0.591 CA 1.280 23 residues pruned to eliminate duplicates Z: 13 4.813 1.534 0.232 0.426 0.750 0.500 CA 1.057 13 residues pruned to eliminate duplicates Z: 19 18.854 1.813 0.790 0.728 0.944 0.611 CA 1.181 19 residues pruned to eliminate duplicates Z: 28 15.625 1.705 0.583 0.562 0.926 0.481 CA 1.133 28 residues pruned to eliminate duplicates Z: 6 5.200 1.773 0.395 0.491 0.800 0.600 CA 1.186 6 residues pruned to eliminate duplicates Z: 52 24.119 1.753 0.618 0.521 0.922 0.529 CB 1.265 52 residues pruned to eliminate duplicates Z: 26 16.755 1.819 0.686 0.499 0.840 0.640 CA 1.302 26 residues pruned to eliminate duplicates Z: 45 26.470 1.829 0.716 0.566 0.909 0.636 CA 1.312 45 residues pruned to eliminate duplicates Z: 44 21.267 1.741 0.671 0.563 0.953 0.512 CB 1.100 44 residues pruned to eliminate duplicates Z: 42 27.453 1.855 0.751 0.573 0.927 0.659 CB 1.327 42 residues pruned to eliminate duplicates Z: 55 30.928 1.834 0.747 0.650 0.944 0.648 CA 1.209 55 residues pruned to eliminate duplicates Z: 20 15.007 1.783 0.673 0.428 0.895 0.579 CA 1.389 20 residues pruned to eliminate duplicates Z: 59 30.555 1.853 0.693 0.628 0.914 0.655 CA 1.241 59 residues pruned to eliminate duplicates Z: 68 29.429 1.797 0.571 0.595 0.940 0.672 CB 1.237 68 residues pruned to eliminate duplicates Z: 54 25.516 1.803 0.691 0.502 0.887 0.623 CB 1.294 58 residues pruned to eliminate duplicates Z: 6 5.601 1.809 0.323 0.422 1.000 0.400 CA 1.135 Z: 42 27.248 1.865 0.765 0.589 0.902 0.537 CA 1.316 48 residues pruned to eliminate duplicates Z: 61 27.221 1.794 0.542 0.628 0.917 0.583 CB 1.228 61 residues pruned to eliminate duplicates Z: 16 10.202 1.763 0.376 0.462 0.867 0.400 CB 1.303 16 residues pruned to eliminate duplicates Z: 21 15.225 1.857 0.581 0.662 0.900 0.750 CA 1.109 21 residues pruned to eliminate duplicates Z: 46 27.156 1.792 0.628 0.661 0.933 0.622 CA 1.281 46 residues pruned to eliminate duplicates Z: 29 18.180 1.847 0.508 0.581 0.893 0.571 CB 1.278 29 residues pruned to eliminate duplicates Z: 54 23.946 1.832 0.662 0.497 0.849 0.528 CA 1.276 54 residues pruned to eliminate duplicates Z: 32 22.544 1.876 0.727 0.567 0.903 0.581 CB 1.297 32 residues pruned to eliminate duplicates Z: 68 31.553 1.813 0.680 0.595 0.925 0.627 CA 1.249 68 residues pruned to eliminate duplicates Z: 30 20.797 1.835 0.846 0.541 0.828 0.448 CA 1.324 30 residues pruned to eliminate duplicates Z: 31 18.176 1.757 0.612 0.510 0.933 0.600 CB 1.243 31 residues pruned to eliminate duplicates Z: 54 25.956 1.793 0.816 0.554 0.868 0.566 CB 1.197 54 residues pruned to eliminate duplicates Z: 77 30.156 1.790 0.711 0.551 0.908 0.553 CB 1.184 77 residues pruned to eliminate duplicates Z: 15 12.622 1.835 0.781 0.506 0.786 0.571 CB 1.306 15 residues pruned to eliminate duplicates Z: 15 12.580 1.822 0.810 0.562 0.857 0.643 CB 1.120 15 residues pruned to eliminate duplicates Z: 61 27.779 1.810 0.532 0.583 0.933 0.567 CA 1.280 61 residues pruned to eliminate duplicates Z: 18 15.474 1.912 0.679 0.525 0.941 0.529 CB 1.212 18 residues pruned to eliminate duplicates Z: 51 24.459 1.767 0.626 0.565 0.900 0.560 CB 1.256 51 residues pruned to eliminate duplicates Z: 74 28.130 1.802 0.592 0.575 0.863 0.630 CB 1.237 74 residues pruned to eliminate duplicates Z: 31 21.460 1.817 0.739 0.584 0.933 0.533 CA 1.225 31 residues pruned to eliminate duplicates Z: 20 14.762 1.785 0.782 0.582 0.895 0.579 CB 1.100 20 residues pruned to eliminate duplicates Z: 13 10.318 1.839 0.704 0.491 0.833 0.500 CA 1.152 13 residues pruned to eliminate duplicates Z: 37 22.301 1.824 0.803 0.543 0.889 0.611 CA 1.219 37 residues pruned to eliminate duplicates Z: 20 16.377 1.859 0.849 0.505 0.895 0.474 CA 1.215 20 residues pruned to eliminate duplicates Z: 27 13.305 1.765 0.832 0.392 0.808 0.500 CB 1.120 27 residues pruned to eliminate duplicates Z: 44 17.143 1.721 0.740 0.431 0.791 0.581 CB 1.186 44 residues pruned to eliminate duplicates Z: 45 26.094 1.864 0.795 0.517 0.932 0.591 CA 1.241 45 residues pruned to eliminate duplicates Z: 21 13.621 1.867 0.993 0.423 0.800 0.500 CB 1.109 21 residues pruned to eliminate duplicates Z: 16 13.932 1.821 0.899 0.481 0.867 0.400 CB 1.224 16 residues pruned to eliminate duplicates Z: 51 29.519 1.853 0.827 0.535 0.900 0.600 CA 1.324 51 residues pruned to eliminate duplicates Z: 6 4.087 1.728 0.306 0.449 0.800 0.200 CB 1.068 6 residues pruned to eliminate duplicates Z: 31 15.575 1.817 0.765 0.444 0.833 0.533 CB 1.128 31 residues pruned to eliminate duplicates Z: 15 4.324 1.685 0.587 0.239 0.643 0.286 CB 0.910 15 residues pruned to eliminate duplicates Z: 14 6.934 1.580 0.674 0.331 0.769 0.385 N 1.137 14 residues pruned to eliminate duplicates Z: 14 8.727 1.734 0.910 0.344 0.846 0.385 CB 1.023 14 residues pruned to eliminate duplicates Z: 14 6.643 1.692 0.614 0.385 0.769 0.308 CB 0.991 14 residues pruned to eliminate duplicates Z: 15 7.808 1.649 0.732 0.378 0.786 0.357 CB 1.059 15 residues pruned to eliminate duplicates Z: 11 13.886 1.733 1.003 0.730 1.000 0.800 CA 1.028 11 residues pruned to eliminate duplicates Z: 37 22.146 1.776 0.915 0.524 0.889 0.694 CB 1.193 37 residues pruned to eliminate duplicates Z: 39 21.318 1.756 0.899 0.521 0.921 0.500 CB 1.103 39 residues pruned to eliminate duplicates Z: 49 23.539 1.804 0.776 0.476 0.875 0.479 CA 1.241 49 residues pruned to eliminate duplicates Z: 80 29.144 1.782 0.699 0.498 0.886 0.506 CB 1.224 80 residues pruned to eliminate duplicates Z: 20 18.424 1.766 0.723 0.635 0.947 0.579 CB 1.292 20 residues pruned to eliminate duplicates Z: 25 16.316 1.668 0.845 0.507 0.917 0.333 CA 1.172 25 residues pruned to eliminate duplicates Z: 11 15.971 1.727 1.099 0.828 1.000 0.500 CA 1.049 11 residues pruned to eliminate duplicates Z: 12 8.026 1.661 0.395 0.304 1.000 0.273 CB 1.299 Z: 6 4.554 1.711 0.467 0.456 1.000 0.200 CB 0.849 6 residues pruned to eliminate duplicates Z: 10 7.967 1.748 0.587 0.400 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 9 6.062 1.682 0.505 0.343 0.875 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 11 7.425 1.650 0.690 0.361 0.800 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 6 3.557 1.384 0.323 0.240 1.000 0.000 O 1.174 6 residues pruned to eliminate duplicates Z: 12 4.587 1.653 0.352 0.203 0.727 0.545 CB 1.210 12 residues pruned to eliminate duplicates Z: 16 6.368 1.489 0.388 0.361 0.867 0.400 CA 1.066 Z: 6 3.071 1.236 0.335 0.397 1.000 0.400 CA 0.928 6 residues pruned to eliminate duplicates Z: 9 8.824 1.695 0.369 0.618 1.000 0.625 CB 1.203 16 residues pruned to eliminate duplicates Z: 6 8.175 1.774 1.059 0.577 1.000 0.400 CB 0.930 Z: 19 18.068 1.839 0.551 0.913 0.944 0.556 CB 1.118 19 residues pruned to eliminate duplicates Z: 19 16.712 1.875 0.412 0.916 0.944 0.833 CB 1.113 19 residues pruned to eliminate duplicates Z: 19 17.123 1.858 0.318 0.938 0.944 0.833 CB 1.213 19 residues pruned to eliminate duplicates Z: 15 17.180 1.851 0.510 0.831 0.929 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 21 16.376 1.781 0.504 0.895 0.900 0.550 CB 1.089 21 residues pruned to eliminate duplicates Z: 19 19.111 1.855 0.547 0.947 0.944 0.889 CB 1.148 19 residues pruned to eliminate duplicates Z: 21 18.829 1.789 0.495 0.874 0.950 0.850 CB 1.205 20 residues pruned to eliminate duplicates Z: 20 18.380 1.820 0.611 0.894 0.947 0.789 CB 1.089 20 residues pruned to eliminate duplicates Z: 22 13.001 1.668 0.571 0.686 0.905 0.714 CB 1.009 16 residues pruned to eliminate duplicates Z: 20 16.786 1.809 0.513 0.864 0.895 0.684 CB 1.153 20 residues pruned to eliminate duplicates Z: 19 21.274 1.839 0.599 0.917 1.000 0.778 CB 1.204 19 residues pruned to eliminate duplicates Z: 20 16.909 1.794 0.597 0.817 0.895 0.632 CB 1.148 20 residues pruned to eliminate duplicates Z: 13 17.542 1.825 0.808 0.940 0.917 0.667 CA 1.162 12 residues pruned to eliminate duplicates Z: 18 20.800 1.902 0.537 0.930 1.000 0.765 CB 1.206 26 residues pruned to eliminate duplicates Z: 19 19.035 1.886 0.520 0.938 0.944 0.778 CB 1.152 19 residues pruned to eliminate duplicates Z: 21 16.038 1.775 0.478 0.874 0.900 0.700 CB 1.106 21 residues pruned to eliminate duplicates Z: 25 14.213 1.638 0.442 0.793 0.958 0.667 CB 0.991 25 residues pruned to eliminate duplicates Z: 16 21.163 1.866 0.743 0.919 1.000 0.800 CA 1.185 16 residues pruned to eliminate duplicates Z: 28 17.006 1.740 0.533 0.792 0.889 0.741 CB 1.069 28 residues pruned to eliminate duplicates 392 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 13 D: 21 E: 18 F: 82 G: 11 H: 20 I: 23 J: 11 K: 136 L: 12 M: 6 N: 19 CC for partial structure against native data = 36.50 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.290, Contrast = 0.324, Connect. = 0.603 for dens.mod. cycle 1 = 0.289, Contrast = 0.374, Connect. = 0.633 for dens.mod. cycle 2 = 0.289, Contrast = 0.441, Connect. = 0.674 for dens.mod. cycle 3 = 0.289, Contrast = 0.450, Connect. = 0.679 for dens.mod. cycle 4 = 0.289, Contrast = 0.458, Connect. = 0.684 for dens.mod. cycle 5 = 0.289, Contrast = 0.463, Connect. = 0.687 for dens.mod. cycle 6 = 0.289, Contrast = 0.468, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.470, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.472, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.474, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2271 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 425 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 15.955 1.878 0.668 0.828 0.857 0.643 CA 1.196 B: 14 12.352 1.806 0.730 0.869 0.923 0.538 CA 0.868 C: 18 22.432 1.769 0.760 0.909 1.000 0.882 CA 1.241 D: 19 14.563 1.693 0.688 0.794 0.833 0.500 CA 1.113 E: 18 16.384 1.801 0.559 0.699 1.000 0.765 CB 1.180 F: 19 14.417 1.753 0.777 0.603 0.889 0.611 CA 1.112 11 residues pruned to eliminate duplicates G: 18 19.198 1.761 0.680 0.775 0.941 0.529 CA 1.312 19 residues pruned to eliminate duplicates H: 10 15.114 1.750 0.572 0.886 1.000 1.000 CA 1.321 I: 11 16.904 1.976 0.349 0.923 1.000 0.900 CA 1.409 11 residues pruned to eliminate duplicates J: 8 9.327 1.826 0.456 0.839 1.000 0.857 CA 0.990 9 residues pruned to eliminate duplicates K: 10 18.133 1.832 0.835 0.894 1.000 0.778 CA 1.290 14 residues pruned to eliminate duplicates L: 15 15.701 1.728 0.623 0.869 0.929 0.786 CA 1.177 M: 10 14.818 1.743 0.710 0.849 1.000 0.778 CB 1.228 10 residues pruned to eliminate duplicates N: 15 17.236 1.854 0.462 0.918 0.929 0.857 CA 1.290 16 residues pruned to eliminate duplicates O: 13 20.767 1.891 0.767 0.875 1.000 0.417 CB 1.305 14 residues pruned to eliminate duplicates P: 17 26.202 1.834 0.971 0.929 1.000 0.750 CA 1.268 17 residues pruned to eliminate duplicates Q: 13 16.009 1.800 0.699 0.868 0.833 0.583 N 1.326 13 residues pruned to eliminate duplicates R: 11 15.425 1.778 0.915 0.916 1.000 0.800 CA 1.012 11 residues pruned to eliminate duplicates S: 20 11.281 1.732 0.180 0.830 0.895 0.842 CA 1.065 T: 18 13.971 1.837 0.252 0.904 1.000 0.941 CA 1.049 20 residues pruned to eliminate duplicates U: 10 9.156 1.708 0.523 0.652 0.889 0.556 CB 1.146 10 residues pruned to eliminate duplicates V: 17 16.489 1.743 0.420 0.885 0.938 0.812 CA 1.282 15 residues pruned to eliminate duplicates W: 9 6.116 1.656 0.711 0.235 1.000 0.250 CA 1.039 X: 8 9.158 1.815 0.689 0.729 1.000 0.714 CB 0.919 Y: 11 6.320 1.606 -0.190 0.910 1.000 1.000 CA 1.090 10 residues pruned to eliminate duplicates Z: 16 20.544 1.865 0.772 0.823 1.000 0.467 CA 1.212 16 residues pruned to eliminate duplicates Z: 11 17.671 1.710 0.977 0.882 1.000 0.700 CA 1.195 10 residues pruned to eliminate duplicates Z: 6 5.081 1.849 -0.189 0.803 0.800 0.800 CA 1.453 6 residues pruned to eliminate duplicates Z: 15 13.194 1.768 0.521 0.774 0.929 0.643 CB 1.108 Z: 15 13.948 1.754 0.630 0.824 0.929 0.714 CB 1.060 14 residues pruned to eliminate duplicates Z: 13 19.361 1.722 1.115 0.852 1.000 0.333 CB 1.135 Z: 15 14.556 1.825 0.471 0.903 0.929 0.643 CB 1.113 19 residues pruned to eliminate duplicates Z: 12 8.913 1.710 0.747 0.417 0.818 0.545 CB 1.199 8 residues pruned to eliminate duplicates Z: 18 16.423 1.851 0.526 0.910 0.941 0.765 CB 1.063 14 residues pruned to eliminate duplicates Z: 16 21.929 1.847 0.806 0.916 1.000 0.600 CA 1.199 16 residues pruned to eliminate duplicates Z: 18 17.051 1.838 0.421 0.935 1.000 0.824 CB 1.103 18 residues pruned to eliminate duplicates Z: 12 9.054 1.777 0.502 0.325 0.909 0.545 N 1.365 12 residues pruned to eliminate duplicates Z: 10 11.910 1.672 0.672 0.896 0.889 0.778 CA 1.145 Z: 17 20.802 1.805 0.866 0.917 1.000 0.875 CA 1.089 17 residues pruned to eliminate duplicates Z: 11 7.859 1.622 0.113 0.908 1.000 0.900 CA 0.978 11 residues pruned to eliminate duplicates Z: 18 18.684 1.789 0.629 0.911 1.000 0.765 CA 1.102 18 residues pruned to eliminate duplicates Z: 6 2.927 1.484 0.437 0.394 0.800 0.400 O 0.858 Z: 14 12.112 1.783 0.573 0.812 0.846 0.769 CB 1.079 14 residues pruned to eliminate duplicates Z: 17 20.362 1.845 0.682 0.836 0.938 0.562 CA 1.310 18 residues pruned to eliminate duplicates Z: 14 16.701 1.739 0.593 0.859 1.000 1.000 CB 1.231 Z: 8 7.376 1.750 0.230 0.812 1.000 0.857 CA 0.987 8 residues pruned to eliminate duplicates Z: 12 11.826 1.788 0.620 0.838 0.818 0.636 CA 1.125 Z: 17 20.202 1.790 0.662 0.869 0.938 0.750 CA 1.322 14 residues pruned to eliminate duplicates Z: 27 12.127 1.730 0.479 0.387 0.846 0.615 CB 1.238 Z: 17 17.631 1.746 0.527 0.821 0.938 0.688 CA 1.335 18 residues pruned to eliminate duplicates Z: 9 8.212 1.624 0.194 0.661 1.000 0.750 CA 1.289 Z: 19 20.870 1.840 0.680 0.932 1.000 0.778 CB 1.111 18 residues pruned to eliminate duplicates Z: 12 11.828 1.575 0.548 0.816 0.909 0.727 CA 1.223 Z: 16 12.693 1.749 0.463 0.766 0.867 0.667 CB 1.167 16 residues pruned to eliminate duplicates Z: 26 18.915 1.784 0.592 0.596 0.960 0.480 CB 1.265 18 residues pruned to eliminate duplicates Z: 18 21.440 1.781 0.838 0.863 0.941 0.588 CB 1.238 18 residues pruned to eliminate duplicates Z: 14 16.987 1.777 0.425 0.880 1.000 0.769 CB 1.349 14 residues pruned to eliminate duplicates Z: 9 8.802 1.705 0.658 0.482 0.875 0.625 N 1.281 Z: 19 16.664 1.805 0.495 0.925 1.000 0.778 CA 1.021 18 residues pruned to eliminate duplicates Z: 14 15.237 1.794 0.720 0.798 0.846 0.538 CA 1.247 14 residues pruned to eliminate duplicates Z: 13 11.457 1.686 0.675 0.889 0.917 0.833 CA 0.920 13 residues pruned to eliminate duplicates Z: 11 18.657 1.757 0.931 0.876 1.000 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 14.122 1.638 0.698 0.873 1.000 0.909 CA 1.114 12 residues pruned to eliminate duplicates Z: 17 14.293 1.824 0.641 0.553 0.938 0.625 CB 1.209 16 residues pruned to eliminate duplicates Z: 14 8.271 1.632 0.541 0.334 0.923 0.462 CA 1.186 13 residues pruned to eliminate duplicates Z: 14 17.842 1.788 0.709 0.901 1.000 0.692 CA 1.156 14 residues pruned to eliminate duplicates Z: 9 3.669 1.362 0.964 0.522 0.625 0.375 CA 0.760 9 residues pruned to eliminate duplicates Z: 9 6.540 1.485 0.530 0.818 0.875 0.625 CB 0.883 Z: 14 20.368 1.770 0.798 0.869 1.000 0.846 CB 1.296 14 residues pruned to eliminate duplicates Z: 9 15.004 1.692 0.825 0.898 1.000 1.000 CA 1.228 9 residues pruned to eliminate duplicates Z: 9 12.449 1.699 0.596 0.862 1.000 0.625 CA 1.192 9 residues pruned to eliminate duplicates Z: 11 5.515 1.596 0.597 0.573 0.700 0.500 CB 0.911 9 residues pruned to eliminate duplicates Z: 10 14.496 1.754 0.476 0.928 1.000 0.889 CA 1.307 Z: 10 8.006 1.874 0.054 0.891 0.889 0.778 CA 1.092 10 residues pruned to eliminate duplicates Z: 18 19.828 1.723 0.782 0.871 0.941 0.706 CA 1.213 18 residues pruned to eliminate duplicates Z: 60 27.554 1.773 0.629 0.599 0.915 0.610 CB 1.234 54 residues pruned to eliminate duplicates Z: 14 14.852 1.698 0.649 0.859 0.923 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 9 9.328 1.742 0.342 0.791 1.000 0.875 CA 1.093 9 residues pruned to eliminate duplicates Z: 13 9.468 1.734 -0.066 0.923 1.000 0.917 CA 1.186 13 residues pruned to eliminate duplicates Z: 16 20.354 1.826 0.859 0.897 0.933 0.733 CA 1.187 16 residues pruned to eliminate duplicates Z: 9 7.363 1.335 0.491 0.721 1.000 0.500 C 1.071 Z: 17 19.244 1.728 0.735 0.882 0.938 0.875 CA 1.239 17 residues pruned to eliminate duplicates Z: 14 10.541 1.689 0.610 0.496 0.923 0.462 N 1.169 Z: 13 10.990 1.730 0.218 0.915 1.000 0.917 CA 1.064 13 residues pruned to eliminate duplicates Z: 13 7.500 1.642 0.162 0.873 1.000 1.000 CA 0.827 12 residues pruned to eliminate duplicates Z: 9 10.699 1.757 0.399 0.899 1.000 0.875 CA 1.101 9 residues pruned to eliminate duplicates Z: 15 12.010 1.673 0.228 0.881 1.000 0.857 CA 1.131 14 residues pruned to eliminate duplicates Z: 14 10.011 1.733 0.416 0.829 1.000 0.692 CA 0.851 14 residues pruned to eliminate duplicates Z: 16 21.539 1.896 0.806 0.895 0.933 0.733 CA 1.248 16 residues pruned to eliminate duplicates Z: 12 12.895 1.623 0.583 0.787 1.000 0.727 CA 1.176 10 residues pruned to eliminate duplicates Z: 26 16.064 1.596 0.502 0.651 0.920 0.680 CA 1.265 29 residues pruned to eliminate duplicates Z: 42 19.665 1.779 0.504 0.518 0.927 0.512 CB 1.217 32 residues pruned to eliminate duplicates Z: 16 16.924 1.879 0.710 0.867 0.867 0.667 CA 1.148 16 residues pruned to eliminate duplicates Z: 14 5.798 1.678 0.097 0.363 0.923 0.462 CB 1.097 14 residues pruned to eliminate duplicates Z: 13 5.900 1.572 0.440 0.430 0.750 0.500 CB 1.079 13 residues pruned to eliminate duplicates Z: 18 12.804 1.891 0.282 0.757 0.882 0.706 CA 1.155 10 residues pruned to eliminate duplicates Z: 11 16.027 1.861 0.785 0.861 0.900 0.700 CA 1.245 11 residues pruned to eliminate duplicates Z: 7 2.736 1.482 0.233 0.864 0.667 0.500 CB 0.672 7 residues pruned to eliminate duplicates Z: 14 16.888 1.784 0.535 0.922 1.000 0.846 CB 1.203 14 residues pruned to eliminate duplicates Z: 8 6.304 1.687 0.566 0.619 1.000 0.857 CB 0.806 8 residues pruned to eliminate duplicates Z: 16 15.478 1.834 0.554 0.850 0.933 0.667 CA 1.113 16 residues pruned to eliminate duplicates Z: 6 2.760 1.500 0.502 0.497 0.800 0.600 CB 0.687 Z: 8 6.012 1.496 0.284 0.586 0.857 0.429 CB 1.271 8 residues pruned to eliminate duplicates Z: 6 6.478 1.579 1.149 0.487 0.800 0.600 O 1.081 Z: 11 18.545 1.905 0.697 0.914 1.000 0.900 CB 1.283 11 residues pruned to eliminate duplicates Z: 39 16.267 1.731 0.416 0.554 0.816 0.553 CA 1.252 39 residues pruned to eliminate duplicates Z: 19 17.748 1.776 0.800 0.929 0.944 0.722 CB 0.970 19 residues pruned to eliminate duplicates Z: 6 2.185 1.253 0.501 0.395 0.600 0.400 CA 0.967 Z: 6 8.995 1.588 0.803 0.677 1.000 0.800 CA 1.194 Z: 23 12.574 1.782 0.405 0.401 0.955 0.545 CB 1.244 25 residues pruned to eliminate duplicates Z: 18 10.209 1.732 0.525 0.526 0.765 0.647 CB 1.195 18 residues pruned to eliminate duplicates Z: 10 5.874 1.433 0.725 0.387 0.889 0.444 CA 1.005 Z: 14 16.065 1.777 0.713 0.868 0.923 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 32 23.153 1.845 0.507 0.630 0.968 0.645 CB 1.367 32 residues pruned to eliminate duplicates Z: 13 17.873 1.756 1.055 0.919 1.000 0.500 CB 1.008 13 residues pruned to eliminate duplicates Z: 15 12.794 1.759 0.482 0.833 1.000 0.786 CA 0.984 15 residues pruned to eliminate duplicates Z: 10 8.830 1.795 0.120 0.826 1.000 0.556 CA 1.104 10 residues pruned to eliminate duplicates Z: 11 12.744 1.670 0.747 0.812 0.900 0.500 CB 1.170 8 residues pruned to eliminate duplicates Z: 14 19.351 1.746 0.858 0.908 1.000 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 25 12.877 1.697 0.493 0.578 0.917 0.500 CA 1.050 20 residues pruned to eliminate duplicates Z: 14 12.127 1.768 0.128 0.881 1.000 0.846 CA 1.221 14 residues pruned to eliminate duplicates Z: 14 18.986 1.745 0.662 0.904 1.000 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 17 15.973 1.840 0.582 0.799 0.812 0.750 CA 1.301 17 residues pruned to eliminate duplicates Z: 15 11.929 1.832 0.410 0.489 0.929 0.429 CB 1.345 15 residues pruned to eliminate duplicates Z: 67 26.390 1.764 0.578 0.592 0.909 0.682 CB 1.175 68 residues pruned to eliminate duplicates Z: 11 10.614 1.651 0.739 0.874 0.900 0.600 CA 0.945 11 residues pruned to eliminate duplicates Z: 13 11.877 1.547 0.541 0.813 0.833 0.667 CA 1.314 13 residues pruned to eliminate duplicates Z: 10 8.599 1.573 0.809 0.900 1.000 0.778 CB 0.720 10 residues pruned to eliminate duplicates Z: 9 11.531 1.745 0.572 0.842 0.875 0.500 CB 1.266 9 residues pruned to eliminate duplicates Z: 13 12.812 1.852 0.511 0.915 0.917 0.667 CA 1.018 13 residues pruned to eliminate duplicates Z: 9 8.306 1.717 0.647 0.669 1.000 0.750 CB 0.889 11 residues pruned to eliminate duplicates Z: 16 15.494 1.798 0.479 0.903 0.933 0.733 CB 1.149 16 residues pruned to eliminate duplicates Z: 10 7.870 1.597 0.560 0.610 0.889 0.667 N 1.067 Z: 10 6.192 1.769 -0.026 0.818 0.778 0.667 CA 1.168 10 residues pruned to eliminate duplicates Z: 12 11.488 1.641 0.430 0.880 1.000 0.818 CB 1.070 12 residues pruned to eliminate duplicates Z: 12 9.408 1.519 0.600 0.700 1.000 0.727 CB 0.972 Z: 7 7.797 1.714 0.426 0.647 0.833 0.167 N 1.363 7 residues pruned to eliminate duplicates Z: 41 18.990 1.766 0.557 0.560 0.850 0.725 CA 1.212 35 residues pruned to eliminate duplicates Z: 12 12.103 1.754 0.348 0.879 0.909 0.909 CB 1.231 12 residues pruned to eliminate duplicates Z: 16 21.462 1.797 0.869 0.820 0.933 0.467 CB 1.340 16 residues pruned to eliminate duplicates 6 1.904 1.463 0.436 0.502 1.000 0.400 CB 0.405 ? Z: 18 18.823 1.862 0.417 0.934 1.000 0.882 CA 1.207 18 residues pruned to eliminate duplicates Z: 11 5.509 1.680 0.084 0.477 0.800 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 14 11.956 1.687 0.317 0.791 0.923 0.692 CA 1.252 14 residues pruned to eliminate duplicates 7 1.770 1.518 0.587 0.244 0.500 0.333 CB 0.806 ? Z: 13 15.020 1.756 0.478 0.883 1.000 0.750 CB 1.208 13 residues pruned to eliminate duplicates Z: 6 4.528 1.539 0.354 0.809 0.800 0.800 CB 0.928 Z: 8 9.745 1.796 0.575 0.715 1.000 0.857 CA 1.072 8 residues pruned to eliminate duplicates Z: 9 10.516 1.695 0.362 0.852 1.000 0.875 CB 1.191 9 residues pruned to eliminate duplicates Z: 7 8.077 1.792 0.575 0.653 1.000 1.000 CB 1.013 Z: 25 19.101 1.697 0.819 0.549 0.958 0.375 CB 1.256 20 residues pruned to eliminate duplicates Z: 9 3.591 1.296 0.668 0.750 0.750 0.625 CB 0.626 9 residues pruned to eliminate duplicates Z: 7 3.526 1.553 0.102 0.574 0.667 0.667 CB 1.175 Z: 10 7.668 1.568 0.261 0.825 0.889 0.667 CA 1.097 10 residues pruned to eliminate duplicates Z: 8 6.348 1.359 0.659 0.810 1.000 0.429 CB 0.812 Z: 21 18.997 1.711 0.883 0.919 0.950 0.500 CB 0.978 20 residues pruned to eliminate duplicates Z: 9 5.758 1.481 0.493 0.426 0.875 0.625 CB 1.137 Z: 26 13.680 1.719 0.402 0.573 0.880 0.560 CA 1.202 26 residues pruned to eliminate duplicates Z: 8 3.822 1.571 0.477 0.834 0.857 0.714 CB 0.544 8 residues pruned to eliminate duplicates Z: 24 11.158 1.749 0.424 0.386 0.913 0.609 CA 1.155 24 residues pruned to eliminate duplicates Z: 54 32.149 1.858 0.623 0.624 0.962 0.528 CB 1.353 61 residues pruned to eliminate duplicates Z: 17 15.980 1.835 0.478 0.902 1.000 0.875 CA 1.051 17 residues pruned to eliminate duplicates Z: 12 15.871 1.665 0.684 0.919 1.000 0.545 CA 1.203 13 residues pruned to eliminate duplicates Z: 14 14.657 1.743 0.921 0.815 1.000 0.692 CA 0.923 14 residues pruned to eliminate duplicates Z: 11 10.013 1.751 0.468 0.898 0.900 0.900 CA 0.979 11 residues pruned to eliminate duplicates Z: 13 8.283 1.552 0.511 0.556 0.833 0.500 CB 1.158 12 residues pruned to eliminate duplicates Z: 14 9.906 1.689 0.540 0.413 0.923 0.769 CA 1.253 14 residues pruned to eliminate duplicates Z: 11 4.505 1.753 0.122 0.233 0.900 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 16 19.182 1.770 0.792 0.814 1.000 0.400 CB 1.188 16 residues pruned to eliminate duplicates Z: 9 8.044 1.766 0.377 0.570 1.000 0.500 N 1.093 10 residues pruned to eliminate duplicates Z: 16 18.403 1.816 1.029 0.808 0.800 0.467 CA 1.232 16 residues pruned to eliminate duplicates 7 1.139 1.084 0.415 0.566 0.833 0.333 N 0.341 ? Z: 25 21.425 1.826 0.558 0.667 0.958 0.792 CA 1.376 25 residues pruned to eliminate duplicates Z: 13 16.240 1.704 0.821 0.853 1.000 0.583 CB 1.116 13 residues pruned to eliminate duplicates Z: 7 6.663 1.568 0.645 0.563 1.000 0.500 CA 0.992 6 residues pruned to eliminate duplicates Z: 9 9.069 1.629 0.658 0.902 0.875 0.500 CB 0.967 9 residues pruned to eliminate duplicates Z: 10 11.069 1.712 0.452 0.819 1.000 0.667 CA 1.126 19 residues pruned to eliminate duplicates Z: 15 20.959 1.726 0.922 0.837 1.000 0.357 CB 1.263 15 residues pruned to eliminate duplicates Z: 36 9.693 1.635 0.375 0.339 0.829 0.400 CB 1.048 36 residues pruned to eliminate duplicates Z: 12 10.612 1.636 0.631 0.795 1.000 0.455 CB 0.926 12 residues pruned to eliminate duplicates Z: 53 26.401 1.812 0.484 0.619 0.923 0.577 CB 1.318 53 residues pruned to eliminate duplicates Z: 9 5.571 1.517 0.376 0.418 1.000 0.750 CA 1.028 6 residues pruned to eliminate duplicates Z: 11 6.408 1.265 1.001 0.794 0.900 0.600 CB 0.688 11 residues pruned to eliminate duplicates Z: 15 12.853 1.759 0.564 0.801 0.929 0.643 CA 1.033 15 residues pruned to eliminate duplicates Z: 23 19.186 1.769 0.600 0.694 1.000 0.818 CA 1.210 23 residues pruned to eliminate duplicates Z: 8 3.759 1.571 0.455 0.229 0.857 0.286 CB 0.995 Z: 7 3.006 1.294 0.494 0.405 0.833 0.500 CB 0.841 Z: 6 3.246 1.592 0.200 0.881 1.000 1.000 CB 0.550 Z: 11 7.120 1.463 0.552 0.673 1.000 0.700 CB 0.845 12 residues pruned to eliminate duplicates Z: 6 2.116 1.576 0.232 0.429 0.600 0.400 CA 0.874 Z: 14 7.847 1.637 0.292 0.454 0.923 0.538 N 1.169 13 residues pruned to eliminate duplicates Z: 23 13.192 1.713 0.391 0.609 0.909 0.591 CA 1.171 23 residues pruned to eliminate duplicates Z: 17 21.587 1.838 0.613 0.928 1.000 0.812 CA 1.274 17 residues pruned to eliminate duplicates Z: 15 15.016 1.719 0.745 0.835 0.929 0.429 CA 1.080 15 residues pruned to eliminate duplicates Z: 12 8.715 1.506 0.336 0.859 0.909 0.818 CA 1.057 12 residues pruned to eliminate duplicates Z: 8 9.446 1.571 0.697 0.872 1.000 0.714 CB 0.976 8 residues pruned to eliminate duplicates Z: 18 18.902 1.621 0.944 0.872 0.941 0.588 CB 1.126 17 residues pruned to eliminate duplicates Z: 26 17.113 1.791 0.525 0.632 0.920 0.440 CA 1.203 26 residues pruned to eliminate duplicates Z: 7 6.207 1.549 0.292 0.602 1.000 0.500 CA 1.150 7 residues pruned to eliminate duplicates Z: 19 15.799 1.775 0.331 0.923 1.000 0.778 CB 1.107 19 residues pruned to eliminate duplicates 7 1.282 1.115 0.439 0.281 0.500 0.500 CB 0.835 ? Z: 8 5.733 1.655 0.062 0.862 1.000 0.714 CA 0.905 8 residues pruned to eliminate duplicates Z: 25 19.990 1.824 0.810 0.675 0.833 0.542 CA 1.261 25 residues pruned to eliminate duplicates Z: 44 14.118 1.680 0.225 0.485 0.907 0.535 CB 1.171 28 residues pruned to eliminate duplicates Z: 20 18.239 1.681 0.928 0.652 0.947 0.526 CA 1.183 20 residues pruned to eliminate duplicates Z: 7 2.554 1.441 0.216 0.695 0.667 0.500 CB 0.747 7 residues pruned to eliminate duplicates Z: 6 3.255 1.517 0.344 0.472 0.800 0.400 CB 0.919 Z: 15 19.067 1.759 0.716 0.892 1.000 0.857 CA 1.213 15 residues pruned to eliminate duplicates Z: 24 18.065 1.820 0.652 0.692 0.870 0.652 CB 1.209 24 residues pruned to eliminate duplicates Z: 10 6.807 1.582 0.626 0.703 0.889 0.444 CA 0.825 10 residues pruned to eliminate duplicates Z: 9 3.896 1.466 0.184 0.452 1.000 0.500 CA 0.834 Z: 8 6.530 1.602 0.457 0.601 0.857 0.714 CB 1.121 7 residues pruned to eliminate duplicates Z: 11 12.961 1.615 0.564 0.768 1.000 1.000 CB 1.280 11 residues pruned to eliminate duplicates Z: 19 11.093 1.618 0.616 0.405 0.944 0.722 CA 1.170 19 residues pruned to eliminate duplicates Z: 8 5.392 1.556 0.912 0.428 0.714 0.571 CA 1.034 8 residues pruned to eliminate duplicates Z: 8 7.260 1.544 0.469 0.730 0.857 0.571 N 1.148 8 residues pruned to eliminate duplicates Z: 12 5.518 1.558 0.175 0.444 0.909 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 7 3.590 1.631 0.244 0.626 0.833 0.500 CB 0.770 7 residues pruned to eliminate duplicates Z: 9 14.098 1.816 0.540 0.837 1.000 0.875 CA 1.333 9 residues pruned to eliminate duplicates Z: 12 12.147 1.774 0.707 0.905 1.000 0.909 CA 0.861 12 residues pruned to eliminate duplicates Z: 12 5.262 1.543 -0.051 0.794 1.000 0.818 CA 0.837 6 residues pruned to eliminate duplicates Z: 8 6.045 1.469 0.790 0.742 0.857 0.714 CB 0.816 8 residues pruned to eliminate duplicates Z: 37 21.696 1.782 0.525 0.653 0.944 0.639 CA 1.223 37 residues pruned to eliminate duplicates Z: 15 13.616 1.813 0.392 0.901 1.000 0.929 CA 1.029 15 residues pruned to eliminate duplicates Z: 8 8.996 1.707 0.205 0.821 1.000 1.000 CA 1.252 8 residues pruned to eliminate duplicates Z: 17 14.733 1.785 0.449 0.888 0.938 0.938 CA 1.094 17 residues pruned to eliminate duplicates Z: 15 10.417 1.669 0.927 0.391 0.786 0.786 CA 1.236 15 residues pruned to eliminate duplicates Z: 11 18.943 1.825 0.885 0.898 0.900 0.700 CA 1.384 11 residues pruned to eliminate duplicates 6 1.190 1.370 0.198 0.539 1.000 0.800 CB 0.312 ? Z: 10 6.929 1.749 0.040 0.898 1.000 1.000 CA 0.908 10 residues pruned to eliminate duplicates Z: 8 8.067 1.655 0.560 0.595 1.000 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 6 3.489 1.603 0.698 0.421 0.800 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 7 4.316 1.768 0.727 0.720 1.000 0.833 CB 0.473 6 residues pruned to eliminate duplicates Z: 16 16.173 1.753 0.540 0.823 1.000 0.667 CA 1.169 16 residues pruned to eliminate duplicates Z: 6 2.716 1.428 0.738 0.100 0.800 0.600 CB 1.020 Z: 15 16.043 1.713 0.934 0.885 1.000 0.857 CA 0.934 29 residues pruned to eliminate duplicates Z: 14 10.716 1.664 0.188 0.883 1.000 0.923 CB 1.088 14 residues pruned to eliminate duplicates Z: 9 6.136 1.514 0.856 0.444 0.875 0.625 CB 0.935 6 residues pruned to eliminate duplicates Z: 9 7.304 1.537 0.392 0.854 0.875 0.500 CA 1.019 9 residues pruned to eliminate duplicates Z: 10 5.406 1.546 0.026 0.737 1.000 0.778 CA 0.919 10 residues pruned to eliminate duplicates Z: 11 10.367 1.607 0.361 0.870 0.900 0.800 CB 1.216 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.452 1.766 0.785 0.676 1.000 0.750 CB 0.997 8 residues pruned to eliminate duplicates Z: 6 2.274 1.155 0.987 0.456 0.800 0.600 CA 0.580 6 residues pruned to eliminate duplicates Z: 16 8.820 1.463 0.814 0.532 0.867 0.600 CB 0.959 13 residues pruned to eliminate duplicates Z: 13 12.452 1.680 0.375 0.822 1.000 0.750 CA 1.176 13 residues pruned to eliminate duplicates Z: 14 13.348 1.630 0.759 0.774 0.923 0.615 CA 1.098 13 residues pruned to eliminate duplicates Z: 13 12.112 1.679 0.475 0.747 0.917 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 14 13.824 1.692 0.911 0.756 0.846 0.538 CA 1.116 15 residues pruned to eliminate duplicates Z: 11 10.052 1.765 0.276 0.811 0.900 0.600 CA 1.196 11 residues pruned to eliminate duplicates Z: 15 10.280 1.550 0.532 0.646 0.929 0.643 CA 1.086 15 residues pruned to eliminate duplicates Z: 14 11.547 1.619 0.823 0.743 0.923 0.615 CB 0.946 14 residues pruned to eliminate duplicates Z: 12 12.328 1.784 0.670 0.784 0.909 0.727 CA 1.069 12 residues pruned to eliminate duplicates Z: 13 10.898 1.715 0.520 0.828 0.917 0.583 CA 0.992 12 residues pruned to eliminate duplicates Z: 12 17.291 1.810 0.759 0.838 1.000 0.545 CB 1.224 13 residues pruned to eliminate duplicates Z: 13 12.550 1.688 0.762 0.841 0.833 0.333 CB 1.090 13 residues pruned to eliminate duplicates Z: 16 13.240 1.800 0.527 0.635 1.000 0.533 CB 1.096 13 residues pruned to eliminate duplicates Z: 18 16.686 1.724 0.548 0.794 1.000 0.824 CB 1.172 18 residues pruned to eliminate duplicates Z: 19 13.724 1.728 0.549 0.518 1.000 0.611 CB 1.188 16 residues pruned to eliminate duplicates Z: 15 20.129 1.817 0.621 0.857 1.000 0.786 CA 1.346 15 residues pruned to eliminate duplicates Z: 18 10.602 1.734 0.557 0.469 0.824 0.471 CB 1.194 18 residues pruned to eliminate duplicates Z: 20 20.249 1.783 0.671 0.721 1.000 0.789 CB 1.277 23 residues pruned to eliminate duplicates Z: 15 17.915 1.780 0.523 0.863 1.000 0.786 CB 1.295 15 residues pruned to eliminate duplicates Z: 17 14.268 1.804 0.614 0.558 0.875 0.562 CB 1.323 17 residues pruned to eliminate duplicates Z: 16 10.479 1.798 0.669 0.521 0.733 0.400 CB 1.204 16 residues pruned to eliminate duplicates Z: 16 11.992 1.825 0.730 0.547 0.733 0.400 CB 1.278 16 residues pruned to eliminate duplicates Z: 19 14.135 1.682 0.697 0.615 0.889 0.556 CB 1.178 17 residues pruned to eliminate duplicates Z: 16 23.561 1.792 0.983 0.823 1.000 0.733 CA 1.294 16 residues pruned to eliminate duplicates Z: 22 15.972 1.645 0.815 0.615 0.905 0.619 CB 1.157 22 residues pruned to eliminate duplicates Z: 20 18.098 1.777 0.802 0.611 0.842 0.632 CB 1.386 20 residues pruned to eliminate duplicates Z: 20 20.583 1.754 0.869 0.687 0.947 0.737 CB 1.281 20 residues pruned to eliminate duplicates Z: 17 22.827 1.756 0.930 0.834 1.000 0.625 CB 1.262 17 residues pruned to eliminate duplicates Z: 18 19.303 1.820 0.687 0.789 1.000 0.824 CA 1.183 18 residues pruned to eliminate duplicates Z: 16 22.266 1.917 0.764 0.847 1.000 0.733 CA 1.262 16 residues pruned to eliminate duplicates Z: 17 20.581 1.903 0.758 0.823 0.938 0.875 CA 1.240 17 residues pruned to eliminate duplicates Z: 17 24.585 1.876 0.917 0.869 0.938 0.875 CA 1.332 17 residues pruned to eliminate duplicates Z: 18 19.845 1.820 0.872 0.742 0.941 0.706 CA 1.208 18 residues pruned to eliminate duplicates Z: 19 21.829 1.781 0.835 0.771 0.944 0.778 CA 1.312 20 residues pruned to eliminate duplicates Z: 12 20.662 1.863 0.868 0.899 1.000 0.818 CA 1.279 12 residues pruned to eliminate duplicates Z: 18 22.471 1.838 1.004 0.747 0.882 0.529 CA 1.344 18 residues pruned to eliminate duplicates Z: 17 25.217 1.875 0.969 0.808 0.938 0.812 CA 1.393 17 residues pruned to eliminate duplicates Z: 17 24.038 1.826 0.957 0.897 1.000 0.625 CA 1.204 17 residues pruned to eliminate duplicates Z: 16 28.675 1.920 1.025 0.918 1.000 0.867 CA 1.343 17 residues pruned to eliminate duplicates Z: 16 23.627 1.895 0.960 0.932 0.933 0.800 CA 1.229 16 residues pruned to eliminate duplicates Z: 10 16.090 1.889 0.730 0.712 0.889 0.667 CA 1.523 10 residues pruned to eliminate duplicates Z: 17 23.815 1.881 0.874 0.801 0.938 0.688 CB 1.385 17 residues pruned to eliminate duplicates Z: 17 25.271 1.890 0.965 0.881 0.938 0.750 CA 1.314 17 residues pruned to eliminate duplicates Z: 18 25.151 1.824 0.991 0.882 0.941 0.765 CA 1.291 18 residues pruned to eliminate duplicates Z: 10 7.969 1.841 0.619 0.466 0.889 0.444 CA 1.038 10 residues pruned to eliminate duplicates Z: 9 11.221 1.924 0.483 0.747 0.875 0.750 CA 1.275 9 residues pruned to eliminate duplicates Z: 9 5.716 1.782 0.695 0.441 0.875 0.875 CB 0.813 9 residues pruned to eliminate duplicates Z: 12 7.338 1.774 0.081 0.703 0.909 0.727 CA 1.054 12 residues pruned to eliminate duplicates Z: 10 9.383 1.893 0.364 0.683 0.889 0.667 CA 1.152 10 residues pruned to eliminate duplicates Z: 6 7.107 2.049 -0.144 0.887 1.000 1.000 CA 1.307 6 residues pruned to eliminate duplicates Z: 14 13.878 1.825 0.608 0.731 0.923 0.615 CA 1.154 14 residues pruned to eliminate duplicates Z: 27 16.711 1.805 0.602 0.650 0.846 0.346 CA 1.164 33 residues pruned to eliminate duplicates Z: 15 17.046 1.821 0.733 0.843 0.857 0.500 CA 1.254 15 residues pruned to eliminate duplicates Z: 13 18.040 1.906 0.690 0.795 0.917 0.667 CA 1.361 13 residues pruned to eliminate duplicates Z: 26 18.059 1.808 0.496 0.681 0.960 0.680 CA 1.178 26 residues pruned to eliminate duplicates Z: 12 17.964 1.864 0.812 0.842 0.909 0.818 CB 1.315 12 residues pruned to eliminate duplicates Z: 19 9.946 1.653 0.503 0.464 0.833 0.389 N 1.174 19 residues pruned to eliminate duplicates Z: 10 6.809 1.517 0.710 0.537 0.778 0.667 N 1.085 10 residues pruned to eliminate duplicates Z: 22 19.523 1.847 0.560 0.694 0.952 0.619 CA 1.301 22 residues pruned to eliminate duplicates Z: 20 16.292 1.779 0.872 0.601 0.842 0.421 CB 1.210 20 residues pruned to eliminate duplicates Z: 17 10.973 1.746 0.454 0.558 1.000 0.500 CA 1.021 17 residues pruned to eliminate duplicates Z: 14 6.738 1.693 0.554 0.435 0.769 0.462 CA 0.988 14 residues pruned to eliminate duplicates Z: 21 15.452 1.805 0.673 0.603 0.850 0.450 CB 1.220 21 residues pruned to eliminate duplicates Z: 30 19.094 1.787 0.525 0.661 0.966 0.724 CA 1.160 30 residues pruned to eliminate duplicates Z: 22 17.800 1.791 0.702 0.652 0.905 0.476 CA 1.223 22 residues pruned to eliminate duplicates Z: 28 17.395 1.833 0.569 0.602 0.889 0.519 CA 1.188 28 residues pruned to eliminate duplicates Z: 27 21.459 1.835 0.615 0.705 1.000 0.731 CA 1.178 27 residues pruned to eliminate duplicates Z: 26 18.004 1.811 0.517 0.621 0.960 0.600 CA 1.218 27 residues pruned to eliminate duplicates Z: 11 12.007 1.740 0.450 0.876 1.000 0.800 CA 1.094 11 residues pruned to eliminate duplicates Z: 27 16.031 1.754 0.526 0.624 0.885 0.731 CA 1.182 27 residues pruned to eliminate duplicates Z: 28 17.182 1.794 0.584 0.697 0.852 0.630 CA 1.141 28 residues pruned to eliminate duplicates Z: 12 14.798 1.745 0.596 0.906 1.000 0.818 CA 1.140 12 residues pruned to eliminate duplicates Z: 37 18.994 1.754 0.460 0.619 0.889 0.556 CB 1.243 37 residues pruned to eliminate duplicates Z: 27 15.717 1.675 0.557 0.552 0.885 0.577 CB 1.270 21 residues pruned to eliminate duplicates Z: 9 8.422 1.714 0.237 0.891 1.000 1.000 CA 1.009 9 residues pruned to eliminate duplicates Z: 62 27.802 1.811 0.526 0.664 0.918 0.705 CA 1.206 77 residues pruned to eliminate duplicates Z: 9 10.968 1.730 0.495 0.858 1.000 0.625 CA 1.104 9 residues pruned to eliminate duplicates Z: 21 10.723 1.687 0.368 0.391 0.950 0.600 CB 1.228 21 residues pruned to eliminate duplicates Z: 21 14.435 1.806 0.385 0.444 1.000 0.800 CA 1.367 21 residues pruned to eliminate duplicates Z: 23 12.318 1.788 0.400 0.376 0.955 0.591 CA 1.255 23 residues pruned to eliminate duplicates Z: 53 21.336 1.779 0.501 0.535 0.904 0.635 CA 1.184 53 residues pruned to eliminate duplicates Z: 17 13.764 1.819 0.462 0.456 1.000 0.562 CA 1.353 17 residues pruned to eliminate duplicates Z: 26 12.778 1.677 0.561 0.396 0.880 0.400 CA 1.237 26 residues pruned to eliminate duplicates Z: 24 13.057 1.799 0.400 0.423 0.957 0.522 CA 1.225 24 residues pruned to eliminate duplicates Z: 20 11.239 1.780 0.384 0.556 0.895 0.789 CA 1.108 20 residues pruned to eliminate duplicates Z: 24 13.175 1.768 0.423 0.455 0.913 0.565 CA 1.252 24 residues pruned to eliminate duplicates Z: 24 13.029 1.765 0.393 0.452 0.913 0.522 CB 1.271 24 residues pruned to eliminate duplicates Z: 36 19.867 1.769 0.644 0.553 0.914 0.514 CB 1.199 36 residues pruned to eliminate duplicates Z: 42 21.372 1.762 0.686 0.503 0.902 0.415 CA 1.241 42 residues pruned to eliminate duplicates Z: 24 12.112 1.744 0.399 0.425 0.913 0.609 CB 1.226 24 residues pruned to eliminate duplicates Z: 24 10.219 1.764 0.271 0.361 0.913 0.435 CB 1.208 24 residues pruned to eliminate duplicates Z: 35 19.419 1.783 0.524 0.549 0.941 0.559 CA 1.241 35 residues pruned to eliminate duplicates Z: 20 13.984 1.736 0.592 0.639 0.895 0.579 CA 1.139 20 residues pruned to eliminate duplicates Z: 18 5.576 1.631 0.081 0.365 0.824 0.412 CB 1.078 18 residues pruned to eliminate duplicates Z: 22 11.772 1.738 0.474 0.419 0.857 0.476 CA 1.273 22 residues pruned to eliminate duplicates Z: 19 10.601 1.725 0.459 0.440 0.944 0.500 CA 1.119 19 residues pruned to eliminate duplicates Z: 17 7.657 1.760 0.651 0.290 0.750 0.688 CA 1.111 17 residues pruned to eliminate duplicates Z: 38 21.922 1.780 0.737 0.564 0.919 0.649 CA 1.193 38 residues pruned to eliminate duplicates Z: 20 11.286 1.713 0.569 0.642 0.895 0.474 CA 0.943 20 residues pruned to eliminate duplicates Z: 24 20.474 1.803 0.896 0.645 0.957 0.522 CA 1.140 24 residues pruned to eliminate duplicates Z: 13 16.418 1.852 0.897 0.904 1.000 0.667 CA 0.961 13 residues pruned to eliminate duplicates Z: 35 19.410 1.783 0.589 0.538 0.941 0.559 CA 1.203 35 residues pruned to eliminate duplicates Z: 32 21.175 1.766 0.745 0.615 0.935 0.774 CA 1.183 32 residues pruned to eliminate duplicates Z: 15 12.749 1.686 0.743 0.841 0.929 0.500 CA 0.931 15 residues pruned to eliminate duplicates Z: 20 17.562 1.750 0.785 0.615 0.895 0.579 CB 1.293 20 residues pruned to eliminate duplicates Z: 12 11.494 1.771 0.878 0.737 0.909 0.455 CA 0.927 12 residues pruned to eliminate duplicates Z: 40 23.445 1.806 0.637 0.558 0.974 0.590 CA 1.232 40 residues pruned to eliminate duplicates Z: 14 14.153 1.803 0.793 0.866 1.000 0.769 CA 0.889 14 residues pruned to eliminate duplicates Z: 12 13.573 1.731 1.178 0.613 0.909 0.636 CA 1.073 12 residues pruned to eliminate duplicates Z: 71 35.560 1.811 0.788 0.594 0.971 0.571 CA 1.235 71 residues pruned to eliminate duplicates Z: 17 15.484 1.669 1.115 0.712 0.938 0.500 CA 0.965 17 residues pruned to eliminate duplicates Z: 10 9.275 1.896 0.633 0.457 0.778 0.556 CA 1.341 10 residues pruned to eliminate duplicates Z: 12 8.310 1.842 0.609 0.412 0.727 0.455 CB 1.274 12 residues pruned to eliminate duplicates Z: 11 7.754 1.837 0.788 0.430 0.700 0.500 CA 1.146 11 residues pruned to eliminate duplicates Z: 10 11.376 1.890 0.994 0.450 0.778 0.556 CA 1.362 10 residues pruned to eliminate duplicates Z: 12 10.539 1.817 0.936 0.424 0.727 0.545 CB 1.344 12 residues pruned to eliminate duplicates Z: 11 9.066 1.854 0.487 0.484 0.900 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 14 13.094 1.752 0.890 0.404 0.923 0.538 CA 1.315 13 residues pruned to eliminate duplicates Z: 6 2.392 1.439 0.486 0.518 0.800 0.200 CB 0.614 4 residues pruned to eliminate duplicates Z: 8 9.112 1.383 0.758 0.883 1.000 0.857 N 1.024 8 residues pruned to eliminate duplicates Z: 11 8.933 1.626 0.465 0.575 0.900 0.500 N 1.225 11 residues pruned to eliminate duplicates Z: 13 10.901 1.642 0.690 0.508 1.000 0.583 N 1.125 13 residues pruned to eliminate duplicates Z: 13 9.353 1.714 0.248 0.510 1.000 0.583 N 1.249 13 residues pruned to eliminate duplicates Z: 14 9.315 1.676 0.333 0.539 0.923 0.615 N 1.206 14 residues pruned to eliminate duplicates Z: 13 11.115 1.633 0.736 0.511 1.000 0.750 N 1.120 15 residues pruned to eliminate duplicates Z: 11 11.198 1.694 0.814 0.689 0.900 0.700 CA 1.077 11 residues pruned to eliminate duplicates Z: 20 16.084 1.736 0.512 0.694 0.947 0.737 CA 1.243 20 residues pruned to eliminate duplicates Z: 22 14.794 1.729 0.522 0.604 0.952 0.619 CA 1.167 22 residues pruned to eliminate duplicates Z: 16 11.966 1.719 0.668 0.531 0.867 0.667 CB 1.206 16 residues pruned to eliminate duplicates Z: 22 18.098 1.769 0.604 0.676 0.952 0.714 CB 1.243 22 residues pruned to eliminate duplicates Z: 23 15.981 1.710 0.577 0.622 1.000 0.682 CA 1.126 23 residues pruned to eliminate duplicates Z: 24 17.761 1.716 0.672 0.622 0.957 0.739 CA 1.203 24 residues pruned to eliminate duplicates Z: 26 14.499 1.664 0.533 0.567 0.920 0.640 CB 1.158 26 residues pruned to eliminate duplicates Z: 22 18.293 1.734 0.687 0.678 0.905 0.810 CA 1.281 22 residues pruned to eliminate duplicates Z: 22 14.451 1.607 0.827 0.462 0.857 0.619 CA 1.302 22 residues pruned to eliminate duplicates Z: 25 17.800 1.704 0.596 0.642 0.958 0.583 CB 1.220 22 residues pruned to eliminate duplicates Z: 12 14.248 1.656 0.769 0.847 1.000 0.727 CB 1.089 12 residues pruned to eliminate duplicates Z: 22 19.052 1.699 0.776 0.659 0.952 0.619 CB 1.248 25 residues pruned to eliminate duplicates Z: 11 15.597 1.714 0.687 0.865 1.000 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 22 15.716 1.746 0.480 0.636 0.905 0.429 CB 1.292 22 residues pruned to eliminate duplicates Z: 20 21.688 1.802 0.752 0.756 0.947 0.842 CB 1.324 21 residues pruned to eliminate duplicates Z: 9 11.537 1.671 0.767 0.807 0.875 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 11 15.499 1.706 0.679 0.826 1.000 0.700 CB 1.290 11 residues pruned to eliminate duplicates Z: 14 18.588 1.790 0.792 0.770 1.000 0.769 CA 1.266 14 residues pruned to eliminate duplicates Z: 22 12.038 1.616 0.624 0.404 0.857 0.524 CB 1.293 16 residues pruned to eliminate duplicates Z: 14 15.579 1.822 0.526 0.794 0.923 0.692 CA 1.301 14 residues pruned to eliminate duplicates Z: 25 14.382 1.661 0.596 0.532 0.917 0.458 CA 1.171 25 residues pruned to eliminate duplicates Z: 16 8.374 1.491 0.949 0.438 0.733 0.467 CB 1.082 16 residues pruned to eliminate duplicates Z: 22 18.917 1.706 0.668 0.655 0.952 0.524 CA 1.319 23 residues pruned to eliminate duplicates Z: 14 23.336 1.855 0.981 0.828 1.000 0.462 CB 1.325 21 residues pruned to eliminate duplicates Z: 12 18.510 1.801 1.077 0.806 0.909 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 18 16.303 1.784 0.896 0.642 0.882 0.412 CA 1.160 18 residues pruned to eliminate duplicates Z: 18 18.879 1.727 0.927 0.597 1.000 0.353 CA 1.254 18 residues pruned to eliminate duplicates Z: 23 18.537 1.719 0.703 0.666 0.909 0.545 N 1.274 23 residues pruned to eliminate duplicates Z: 16 21.636 1.793 1.027 0.736 0.933 0.533 CA 1.332 16 residues pruned to eliminate duplicates Z: 17 15.306 1.760 0.802 0.692 0.875 0.438 CB 1.157 17 residues pruned to eliminate duplicates Z: 23 19.656 1.720 0.947 0.598 0.909 0.500 CA 1.254 23 residues pruned to eliminate duplicates Z: 21 18.623 1.721 0.950 0.535 1.000 0.550 CA 1.199 21 residues pruned to eliminate duplicates Z: 24 16.131 1.706 0.959 0.451 0.913 0.391 CA 1.159 24 residues pruned to eliminate duplicates Z: 22 17.193 1.733 1.093 0.497 0.905 0.524 CA 1.146 22 residues pruned to eliminate duplicates Z: 24 16.948 1.725 0.838 0.578 0.870 0.522 CB 1.189 24 residues pruned to eliminate duplicates Z: 23 14.296 1.566 0.782 0.589 0.955 0.636 CB 1.051 23 residues pruned to eliminate duplicates Z: 12 14.398 1.580 0.703 0.730 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 9 6.728 1.528 0.327 0.879 1.000 0.875 CB 0.851 13 residues pruned to eliminate duplicates Z: 12 8.568 1.557 0.495 0.745 1.000 0.545 CB 0.891 11 residues pruned to eliminate duplicates Z: 10 7.700 1.616 0.282 0.814 1.000 0.778 CB 0.943 10 residues pruned to eliminate duplicates Z: 10 6.678 1.558 0.639 0.843 0.778 0.556 CB 0.835 11 residues pruned to eliminate duplicates Z: 6 6.411 1.702 0.206 0.865 1.000 0.800 CB 1.023 6 residues pruned to eliminate duplicates Z: 8 5.183 1.691 0.219 0.885 0.857 0.714 CB 0.801 8 residues pruned to eliminate duplicates Z: 29 13.696 1.742 0.414 0.486 0.893 0.571 CA 1.194 40 residues pruned to eliminate duplicates Z: 9 7.168 1.467 0.357 0.613 1.000 0.875 CA 1.143 Z: 8 6.263 1.576 0.177 0.834 1.000 0.857 CB 0.957 9 residues pruned to eliminate duplicates Z: 7 3.155 1.343 0.548 0.370 0.833 0.667 CA 0.854 6 residues pruned to eliminate duplicates Z: 6 4.538 1.495 0.530 0.410 1.000 0.800 CA 0.975 6 residues pruned to eliminate duplicates Z: 33 16.170 1.798 0.425 0.603 0.844 0.562 CA 1.200 33 residues pruned to eliminate duplicates Z: 12 15.110 1.949 0.647 0.747 0.909 0.727 CA 1.252 12 residues pruned to eliminate duplicates Z: 32 18.663 1.876 0.308 0.640 0.935 0.613 CA 1.281 32 residues pruned to eliminate duplicates Z: 39 27.401 1.804 0.771 0.675 0.947 0.737 CB 1.249 39 residues pruned to eliminate duplicates Z: 24 22.905 1.815 0.809 0.705 0.913 0.609 CB 1.323 24 residues pruned to eliminate duplicates Z: 37 21.200 1.824 0.485 0.687 0.889 0.611 CA 1.237 37 residues pruned to eliminate duplicates Z: 25 17.617 1.819 0.667 0.678 0.792 0.500 CA 1.272 25 residues pruned to eliminate duplicates Z: 33 20.627 1.882 0.470 0.699 0.875 0.656 CA 1.257 34 residues pruned to eliminate duplicates Z: 17 16.456 1.851 0.753 0.784 0.812 0.562 CA 1.216 17 residues pruned to eliminate duplicates Z: 24 20.864 1.896 0.704 0.719 0.913 0.696 CA 1.210 24 residues pruned to eliminate duplicates Z: 51 20.224 1.730 0.482 0.518 0.900 0.600 CA 1.217 48 residues pruned to eliminate duplicates Z: 16 20.323 1.930 0.639 0.851 1.000 0.600 CA 1.227 16 residues pruned to eliminate duplicates Z: 40 21.184 1.791 0.325 0.708 0.974 0.718 CA 1.215 40 residues pruned to eliminate duplicates Z: 25 15.909 1.801 0.420 0.613 0.958 0.417 CA 1.191 25 residues pruned to eliminate duplicates Z: 37 21.615 1.816 0.579 0.599 0.944 0.500 CA 1.211 37 residues pruned to eliminate duplicates Z: 27 18.827 1.736 0.678 0.683 0.923 0.462 CA 1.161 27 residues pruned to eliminate duplicates Z: 34 19.532 1.865 0.436 0.595 0.939 0.485 CA 1.233 34 residues pruned to eliminate duplicates Z: 40 22.588 1.787 0.461 0.692 0.897 0.692 CA 1.296 40 residues pruned to eliminate duplicates Z: 33 20.687 1.839 0.665 0.620 0.906 0.656 CA 1.177 35 residues pruned to eliminate duplicates Z: 6 6.643 1.625 0.498 0.494 1.000 0.800 CA 1.228 6 residues pruned to eliminate duplicates Z: 35 19.715 1.817 0.622 0.591 0.853 0.588 CA 1.233 35 residues pruned to eliminate duplicates Z: 20 11.755 1.836 0.299 0.479 0.947 0.474 CA 1.220 20 residues pruned to eliminate duplicates Z: 37 21.280 1.837 0.422 0.693 0.917 0.694 CA 1.242 37 residues pruned to eliminate duplicates Z: 42 27.408 1.826 0.513 0.709 0.976 0.780 CA 1.314 42 residues pruned to eliminate duplicates Z: 46 25.406 1.835 0.533 0.659 0.911 0.711 CB 1.275 47 residues pruned to eliminate duplicates Z: 14 11.369 1.758 0.264 0.808 0.923 0.769 CA 1.175 14 residues pruned to eliminate duplicates Z: 28 15.527 1.829 0.328 0.592 0.852 0.704 CB 1.321 28 residues pruned to eliminate duplicates Z: 18 14.683 1.770 0.485 0.689 0.882 0.706 CB 1.291 18 residues pruned to eliminate duplicates Z: 54 26.244 1.789 0.516 0.616 0.962 0.698 CA 1.238 54 residues pruned to eliminate duplicates Z: 13 12.757 1.713 0.697 0.657 0.833 0.750 CB 1.314 13 residues pruned to eliminate duplicates Z: 54 30.323 1.796 0.651 0.631 0.981 0.660 CB 1.266 54 residues pruned to eliminate duplicates Z: 28 23.015 1.824 0.613 0.626 0.963 0.704 CB 1.389 28 residues pruned to eliminate duplicates Z: 18 19.623 1.828 0.584 0.628 1.000 0.882 CB 1.458 18 residues pruned to eliminate duplicates Z: 49 27.872 1.851 0.647 0.635 0.896 0.583 CB 1.298 49 residues pruned to eliminate duplicates Z: 23 16.537 1.794 0.517 0.631 0.909 0.591 CA 1.260 23 residues pruned to eliminate duplicates Z: 48 23.061 1.823 0.640 0.594 0.894 0.447 CB 1.151 48 residues pruned to eliminate duplicates Z: 32 18.765 1.804 0.488 0.590 0.903 0.548 CB 1.275 32 residues pruned to eliminate duplicates Z: 45 21.298 1.792 0.442 0.535 0.909 0.659 CB 1.321 45 residues pruned to eliminate duplicates Z: 49 33.967 1.879 0.724 0.671 0.958 0.688 CA 1.349 49 residues pruned to eliminate duplicates 6 1.523 1.370 0.559 0.251 0.800 0.800 CB 0.531 ? Z: 6 5.243 1.538 0.956 0.445 1.000 1.000 CA 0.825 6 residues pruned to eliminate duplicates Z: 31 19.303 1.793 0.560 0.593 0.933 0.700 CA 1.235 31 residues pruned to eliminate duplicates Z: 49 22.385 1.777 0.492 0.611 0.917 0.646 CA 1.197 49 residues pruned to eliminate duplicates Z: 21 16.745 1.756 0.673 0.596 0.900 0.550 CB 1.292 21 residues pruned to eliminate duplicates Z: 13 5.516 1.556 0.264 0.349 0.917 0.833 CB 1.040 21 residues pruned to eliminate duplicates Z: 26 10.555 1.683 0.556 0.494 0.920 0.600 CB 0.881 26 residues pruned to eliminate duplicates Z: 11 6.494 1.719 0.219 0.565 0.900 0.700 CB 1.023 11 residues pruned to eliminate duplicates Z: 23 14.195 1.794 0.388 0.633 1.000 0.773 CB 1.073 23 residues pruned to eliminate duplicates Z: 27 15.838 1.740 0.506 0.568 0.923 0.654 CB 1.202 27 residues pruned to eliminate duplicates Z: 15 15.040 1.811 0.519 0.804 0.929 0.857 CA 1.206 15 residues pruned to eliminate duplicates Z: 16 14.025 1.787 0.572 0.765 0.867 0.800 CB 1.176 25 residues pruned to eliminate duplicates Z: 9 4.507 1.646 0.566 0.387 0.750 0.375 CB 0.928 9 residues pruned to eliminate duplicates Z: 16 13.201 1.766 0.442 0.782 0.867 0.600 CA 1.205 16 residues pruned to eliminate duplicates Z: 19 11.778 1.710 0.453 0.715 0.833 0.611 CB 1.104 19 residues pruned to eliminate duplicates Z: 15 14.754 1.804 0.520 0.821 1.000 0.643 CA 1.089 15 residues pruned to eliminate duplicates Z: 17 13.241 1.827 0.331 0.755 0.875 0.688 CA 1.239 17 residues pruned to eliminate duplicates Z: 48 24.737 1.816 0.448 0.663 0.936 0.723 CB 1.260 48 residues pruned to eliminate duplicates Z: 18 14.401 1.726 0.536 0.680 0.941 0.471 CA 1.187 18 residues pruned to eliminate duplicates Z: 16 12.429 1.820 0.307 0.740 0.933 0.600 CA 1.165 16 residues pruned to eliminate duplicates Z: 22 15.682 1.750 0.468 0.731 0.952 0.429 CA 1.136 22 residues pruned to eliminate duplicates Z: 34 18.871 1.796 0.462 0.590 1.000 0.576 CA 1.147 34 residues pruned to eliminate duplicates Z: 22 16.404 1.809 0.486 0.652 0.952 0.619 CA 1.214 22 residues pruned to eliminate duplicates Z: 22 13.989 1.775 0.449 0.678 0.905 0.524 CA 1.114 22 residues pruned to eliminate duplicates Z: 17 13.084 1.839 0.401 0.716 0.875 0.750 CA 1.193 17 residues pruned to eliminate duplicates Z: 17 13.999 1.841 0.533 0.706 0.875 0.688 CA 1.175 17 residues pruned to eliminate duplicates Z: 49 27.225 1.775 0.654 0.624 0.938 0.583 CA 1.271 49 residues pruned to eliminate duplicates Z: 15 6.386 1.622 0.405 0.368 0.643 0.429 CB 1.342 15 residues pruned to eliminate duplicates Z: 20 10.984 1.697 0.645 0.403 0.789 0.526 CA 1.267 20 residues pruned to eliminate duplicates Z: 56 23.854 1.806 0.517 0.612 0.873 0.564 CA 1.210 56 residues pruned to eliminate duplicates Z: 33 20.403 1.793 0.550 0.621 0.906 0.656 CA 1.278 33 residues pruned to eliminate duplicates Z: 20 12.227 1.717 0.517 0.478 0.789 0.632 CA 1.395 20 residues pruned to eliminate duplicates Z: 40 24.098 1.794 0.584 0.590 0.949 0.462 CB 1.313 40 residues pruned to eliminate duplicates Z: 30 21.167 1.821 0.632 0.646 0.931 0.724 CA 1.240 30 residues pruned to eliminate duplicates Z: 17 7.466 1.718 0.489 0.228 0.750 0.375 N 1.338 17 residues pruned to eliminate duplicates Z: 35 16.437 1.734 0.504 0.549 0.882 0.500 CB 1.168 35 residues pruned to eliminate duplicates Z: 38 15.173 1.715 0.522 0.510 0.865 0.541 CB 1.095 38 residues pruned to eliminate duplicates Z: 30 19.855 1.849 0.723 0.567 0.897 0.552 CB 1.209 30 residues pruned to eliminate duplicates Z: 54 25.415 1.770 0.554 0.600 0.925 0.528 CB 1.248 54 residues pruned to eliminate duplicates Z: 24 13.985 1.725 0.560 0.550 0.913 0.435 CB 1.130 24 residues pruned to eliminate duplicates Z: 41 22.505 1.804 0.518 0.640 0.875 0.600 CA 1.303 41 residues pruned to eliminate duplicates Z: 34 17.999 1.796 0.489 0.585 0.848 0.576 CA 1.273 34 residues pruned to eliminate duplicates Z: 40 20.700 1.746 0.544 0.539 0.872 0.590 CB 1.358 40 residues pruned to eliminate duplicates Z: 25 17.258 1.787 0.567 0.589 0.875 0.667 CB 1.320 25 residues pruned to eliminate duplicates Z: 28 18.111 1.800 0.543 0.566 0.889 0.556 CA 1.324 28 residues pruned to eliminate duplicates Z: 35 18.257 1.786 0.506 0.525 0.912 0.559 CB 1.246 35 residues pruned to eliminate duplicates Z: 20 13.103 1.804 0.426 0.611 0.842 0.737 CA 1.248 20 residues pruned to eliminate duplicates Z: 25 14.800 1.793 0.532 0.551 0.875 0.750 CB 1.196 25 residues pruned to eliminate duplicates Z: 25 13.886 1.804 0.479 0.589 0.875 0.667 CB 1.115 25 residues pruned to eliminate duplicates Z: 71 34.177 1.822 0.660 0.621 0.929 0.614 CB 1.297 71 residues pruned to eliminate duplicates Z: 33 21.847 1.822 0.638 0.594 0.938 0.625 CA 1.261 30 residues pruned to eliminate duplicates Z: 15 21.764 1.844 0.988 0.851 0.929 0.571 CA 1.265 15 residues pruned to eliminate duplicates Z: 23 12.027 1.735 0.555 0.403 0.864 0.500 CB 1.218 23 residues pruned to eliminate duplicates Z: 39 12.109 1.689 0.566 0.370 0.842 0.447 CB 1.014 34 residues pruned to eliminate duplicates Z: 7 6.268 1.776 0.449 0.642 0.833 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 15 11.859 1.781 0.697 0.581 0.786 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 10 7.965 1.865 0.523 0.499 0.778 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 21 11.190 1.755 0.470 0.438 0.900 0.500 CB 1.149 21 residues pruned to eliminate duplicates Z: 21 12.175 1.809 0.676 0.425 0.850 0.500 CB 1.143 27 residues pruned to eliminate duplicates 6 1.857 1.242 0.357 0.275 1.000 0.600 O 0.636 ? Z: 6 3.473 1.471 0.318 0.183 1.000 0.000 CA 1.173 6 residues pruned to eliminate duplicates Z: 16 6.468 1.685 0.645 0.375 0.733 0.400 CB 0.939 16 residues pruned to eliminate duplicates Z: 10 10.814 1.913 0.705 0.521 0.889 0.778 CA 1.217 10 residues pruned to eliminate duplicates Z: 25 13.437 1.778 0.653 0.425 0.917 0.583 CB 1.100 25 residues pruned to eliminate duplicates Z: 33 12.710 1.770 0.625 0.425 0.781 0.562 CB 1.081 35 residues pruned to eliminate duplicates Z: 8 8.002 1.736 0.633 0.570 0.857 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 21 14.265 1.826 0.698 0.493 0.850 0.450 CB 1.219 21 residues pruned to eliminate duplicates Z: 9 6.202 1.706 0.510 0.460 0.750 0.250 CB 1.182 9 residues pruned to eliminate duplicates Z: 21 13.450 1.819 0.761 0.449 0.800 0.550 CB 1.237 21 residues pruned to eliminate duplicates Z: 13 8.272 1.568 0.397 0.455 0.917 0.417 CB 1.245 13 residues pruned to eliminate duplicates Z: 14 7.376 1.542 0.477 0.462 0.846 0.462 CB 1.104 14 residues pruned to eliminate duplicates Z: 15 8.622 1.684 0.598 0.364 0.857 0.429 CB 1.157 15 residues pruned to eliminate duplicates Z: 15 7.617 1.638 0.529 0.393 0.786 0.571 CB 1.158 15 residues pruned to eliminate duplicates Z: 27 17.704 1.655 0.862 0.504 0.923 0.538 CB 1.215 27 residues pruned to eliminate duplicates Z: 11 16.052 1.692 0.834 0.845 1.000 0.600 CA 1.217 11 residues pruned to eliminate duplicates Z: 10 19.072 1.778 0.901 0.864 1.000 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 19 18.168 1.739 0.782 0.632 0.889 0.611 CB 1.373 19 residues pruned to eliminate duplicates Z: 19 17.905 1.693 0.818 0.635 1.000 0.722 CA 1.208 19 residues pruned to eliminate duplicates Z: 21 14.474 1.716 0.682 0.551 0.850 0.550 CB 1.255 21 residues pruned to eliminate duplicates Z: 9 4.107 1.661 0.330 0.555 0.625 0.375 CB 0.998 9 residues pruned to eliminate duplicates Z: 16 11.976 1.763 0.719 0.408 0.867 0.400 CB 1.297 16 residues pruned to eliminate duplicates Z: 22 12.956 1.678 0.763 0.506 0.857 0.429 CB 1.108 22 residues pruned to eliminate duplicates Z: 13 6.721 1.568 0.376 0.305 1.000 0.250 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 3.676 1.413 0.275 0.556 1.000 0.333 CB 0.789 7 residues pruned to eliminate duplicates Z: 18 8.463 1.536 0.586 0.294 0.882 0.471 CB 1.203 16 residues pruned to eliminate duplicates Z: 7 4.973 1.726 0.368 0.457 0.833 0.333 CA 1.079 7 residues pruned to eliminate duplicates Z: 13 8.822 1.730 0.570 0.328 0.917 0.417 CB 1.235 14 residues pruned to eliminate duplicates Z: 17 11.693 1.735 0.256 0.857 0.875 0.688 CB 1.130 17 residues pruned to eliminate duplicates Z: 14 12.125 1.880 0.126 0.910 1.000 0.846 CA 1.127 14 residues pruned to eliminate duplicates Z: 23 15.270 1.634 0.530 0.687 0.909 0.500 CB 1.207 23 residues pruned to eliminate duplicates Z: 20 18.425 1.768 0.578 0.873 1.000 0.684 CB 1.104 20 residues pruned to eliminate duplicates Z: 12 8.650 1.570 0.474 0.797 0.909 0.273 CA 0.956 12 residues pruned to eliminate duplicates Z: 22 16.717 1.693 0.693 0.845 0.905 0.762 CA 1.045 22 residues pruned to eliminate duplicates Z: 15 8.795 1.718 0.381 0.698 0.857 0.500 CA 0.965 15 residues pruned to eliminate duplicates Z: 16 16.503 1.876 0.376 0.933 1.000 0.733 CA 1.151 16 residues pruned to eliminate duplicates Z: 13 16.913 1.967 0.515 0.905 1.000 0.667 CB 1.166 13 residues pruned to eliminate duplicates Z: 18 18.676 1.877 0.644 0.935 0.941 0.706 CB 1.087 18 residues pruned to eliminate duplicates Z: 17 17.278 1.841 0.550 0.929 1.000 0.875 CA 1.059 17 residues pruned to eliminate duplicates Z: 20 19.829 1.784 0.719 0.912 1.000 0.789 CB 1.050 20 residues pruned to eliminate duplicates Z: 19 16.090 1.822 0.492 0.901 0.944 0.944 CA 1.055 19 residues pruned to eliminate duplicates Z: 20 18.989 1.764 0.656 0.909 1.000 0.737 CB 1.058 20 residues pruned to eliminate duplicates Z: 21 18.448 1.720 0.866 0.891 0.900 0.750 CB 1.026 21 residues pruned to eliminate duplicates Z: 20 19.231 1.758 0.764 0.896 1.000 0.737 CB 1.019 20 residues pruned to eliminate duplicates Z: 20 20.642 1.788 0.716 0.914 1.000 0.789 CB 1.091 20 residues pruned to eliminate duplicates 382 residues left after pruning, divided into chains as follows: A: 7 B: 21 C: 9 D: 10 E: 13 F: 22 G: 16 H: 72 I: 12 J: 21 K: 28 L: 8 M: 128 N: 15 CC for partial structure against native data = 35.29 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.290, Contrast = 0.317, Connect. = 0.605 for dens.mod. cycle 1 = 0.288, Contrast = 0.369, Connect. = 0.634 for dens.mod. cycle 2 = 0.289, Contrast = 0.439, Connect. = 0.675 for dens.mod. cycle 3 = 0.289, Contrast = 0.449, Connect. = 0.679 for dens.mod. cycle 4 = 0.289, Contrast = 0.458, Connect. = 0.683 for dens.mod. cycle 5 = 0.289, Contrast = 0.463, Connect. = 0.687 for dens.mod. cycle 6 = 0.289, Contrast = 0.468, Connect. = 0.689 for dens.mod. cycle 7 = 0.289, Contrast = 0.471, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.473, Connect. = 0.693 for dens.mod. cycle 9 = 0.289, Contrast = 0.475, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2288 peaks > 0.5 sigma used to seed fragment search Space for about 554 unique residues taking solvent into account 419 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 22.428 1.871 0.997 0.880 0.917 0.667 CB 1.369 B: 12 15.225 1.834 0.756 0.780 0.818 0.636 CA 1.361 C: 10 12.133 1.889 0.186 0.907 0.889 0.889 CA 1.443 D: 17 20.976 1.880 0.666 0.845 0.938 0.688 CA 1.328 12 residues pruned to eliminate duplicates E: 10 18.012 1.953 0.622 0.917 1.000 0.778 CB 1.338 11 residues pruned to eliminate duplicates F: 11 16.158 1.830 0.609 0.880 1.000 0.800 CB 1.258 9 residues pruned to eliminate duplicates G: 10 10.620 1.799 0.637 0.860 1.000 0.778 CA 0.884 H: 17 21.472 1.869 0.631 0.824 0.938 0.688 CA 1.418 17 residues pruned to eliminate duplicates I: 12 19.257 1.862 0.705 0.867 1.000 0.636 CA 1.337 11 residues pruned to eliminate duplicates J: 11 14.948 1.730 0.890 0.894 1.000 0.800 CA 1.037 10 residues pruned to eliminate duplicates K: 6 10.031 1.763 0.344 0.856 1.000 1.000 CA 1.397 L: 17 23.390 1.886 0.738 0.877 1.000 0.750 CA 1.296 12 residues pruned to eliminate duplicates M: 9 14.246 1.773 0.615 0.854 1.000 0.625 CA 1.299 N: 18 25.588 1.791 0.879 0.873 1.000 0.471 CA 1.343 18 residues pruned to eliminate duplicates O: 33 25.217 1.843 0.757 0.590 0.969 0.562 CB 1.305 P: 10 11.889 1.761 0.497 0.829 0.889 0.778 CB 1.273 Q: 10 14.181 1.583 0.750 0.885 1.000 0.556 CA 1.232 R: 11 14.095 1.871 0.953 0.472 0.900 0.500 CA 1.395 S: 19 13.282 1.761 0.192 0.891 0.944 0.889 CA 1.135 T: 13 18.382 1.788 0.644 0.862 1.000 0.500 CB 1.325 13 residues pruned to eliminate duplicates U: 16 24.077 1.878 1.004 0.811 0.933 0.533 CA 1.350 17 residues pruned to eliminate duplicates V: 8 6.049 1.741 0.712 0.332 0.714 0.429 CB 1.290 W: 10 10.808 1.801 0.632 0.882 1.000 1.000 CA 0.887 10 residues pruned to eliminate duplicates X: 18 25.831 1.820 0.984 0.915 0.941 0.706 CB 1.303 18 residues pruned to eliminate duplicates Y: 17 20.083 1.807 0.878 0.779 0.938 0.500 CB 1.234 16 residues pruned to eliminate duplicates Z: 10 12.884 1.770 0.976 0.835 0.889 0.667 CA 1.035 10 residues pruned to eliminate duplicates Z: 7 6.660 1.707 0.643 0.512 1.000 0.667 CB 0.958 Z: 19 17.772 1.761 0.603 0.664 1.000 0.778 CB 1.276 Z: 30 11.418 1.713 0.537 0.400 0.724 0.483 CA 1.235 21 residues pruned to eliminate duplicates Z: 8 14.899 1.794 0.657 0.893 1.000 1.000 CA 1.359 Z: 18 17.351 1.811 0.519 0.926 1.000 0.882 CB 1.073 19 residues pruned to eliminate duplicates Z: 14 13.552 1.818 0.425 0.857 0.923 0.692 CA 1.158 14 residues pruned to eliminate duplicates Z: 16 14.274 1.679 0.397 0.922 1.000 0.867 CA 1.105 16 residues pruned to eliminate duplicates Z: 10 10.167 1.676 0.475 0.878 1.000 0.556 CA 0.995 Z: 11 9.159 1.708 0.128 0.883 1.000 1.000 CA 1.087 9 residues pruned to eliminate duplicates Z: 17 13.621 1.716 0.433 0.782 1.000 0.438 CA 1.080 Z: 17 11.120 1.819 0.103 0.919 0.875 0.688 CA 1.115 17 residues pruned to eliminate duplicates Z: 12 6.098 1.596 0.577 0.448 0.727 0.545 CA 1.061 Z: 17 19.242 1.837 0.676 0.865 0.938 0.750 CA 1.221 17 residues pruned to eliminate duplicates Z: 17 25.116 1.878 0.670 0.897 1.000 0.875 CB 1.433 17 residues pruned to eliminate duplicates Z: 8 12.657 1.808 0.778 0.834 1.000 0.429 CA 1.116 8 residues pruned to eliminate duplicates Z: 13 20.620 1.889 0.851 0.877 0.917 0.833 CA 1.349 12 residues pruned to eliminate duplicates Z: 7 14.773 1.849 0.688 0.869 1.000 1.000 CA 1.412 7 residues pruned to eliminate duplicates Z: 12 9.798 1.889 0.707 0.354 0.818 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 15 9.206 1.592 0.428 0.416 1.000 0.429 N 1.182 Z: 10 6.115 1.680 0.524 0.642 0.778 0.556 CB 0.896 7 residues pruned to eliminate duplicates Z: 11 11.242 1.843 0.622 0.499 0.800 0.500 N 1.488 11 residues pruned to eliminate duplicates Z: 14 12.597 1.792 0.488 0.782 0.923 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 7 8.110 1.722 0.431 0.636 0.833 0.500 CA 1.419 7 residues pruned to eliminate duplicates Z: 13 17.583 1.767 1.003 0.819 0.833 0.417 CB 1.305 Z: 17 7.446 1.620 0.356 0.324 0.938 0.375 CA 1.097 8 residues pruned to eliminate duplicates Z: 14 11.901 1.731 0.890 0.435 0.923 0.462 CB 1.170 11 residues pruned to eliminate duplicates Z: 12 13.746 1.769 0.571 0.831 1.000 0.455 CA 1.121 Z: 16 13.855 1.744 0.420 0.848 0.933 0.467 CB 1.148 15 residues pruned to eliminate duplicates Z: 17 18.106 1.720 0.953 0.668 0.938 0.562 CB 1.231 10 residues pruned to eliminate duplicates Z: 7 2.258 1.369 -0.006 0.443 0.833 0.500 CB 0.863 7 residues pruned to eliminate duplicates Z: 15 12.671 1.795 0.206 0.879 1.000 0.929 CA 1.135 15 residues pruned to eliminate duplicates Z: 9 7.177 1.790 0.294 0.516 0.875 0.750 CB 1.232 Z: 11 14.126 1.719 0.730 0.865 0.900 0.700 CB 1.223 12 residues pruned to eliminate duplicates Z: 9 5.789 1.751 0.401 0.599 1.000 0.750 CB 0.759 9 residues pruned to eliminate duplicates Z: 6 6.008 1.707 0.018 0.879 1.000 1.000 CB 1.120 Z: 13 16.276 1.758 0.518 0.882 1.000 0.917 CB 1.274 14 residues pruned to eliminate duplicates Z: 18 20.793 1.858 0.650 0.856 0.941 0.706 CA 1.289 18 residues pruned to eliminate duplicates Z: 7 12.606 1.759 0.778 0.877 1.000 0.833 CB 1.195 7 residues pruned to eliminate duplicates Z: 15 17.906 1.777 0.630 0.915 1.000 0.929 CA 1.168 15 residues pruned to eliminate duplicates Z: 7 3.686 1.500 1.177 0.521 0.667 0.500 N 0.677 Z: 14 14.286 1.607 0.895 0.842 0.923 0.615 CA 1.051 14 residues pruned to eliminate duplicates Z: 17 21.963 1.845 0.774 0.912 1.000 0.688 CB 1.189 17 residues pruned to eliminate duplicates Z: 18 12.589 1.715 0.486 0.543 0.941 0.529 CB 1.220 17 residues pruned to eliminate duplicates Z: 25 13.841 1.754 0.656 0.459 0.833 0.542 CB 1.217 25 residues pruned to eliminate duplicates Z: 14 14.352 1.849 0.317 0.886 0.923 0.846 CA 1.277 14 residues pruned to eliminate duplicates Z: 11 13.300 1.718 0.624 0.827 1.000 0.500 CB 1.136 11 residues pruned to eliminate duplicates Z: 11 16.638 1.803 0.677 0.918 1.000 1.000 CB 1.227 13 residues pruned to eliminate duplicates Z: 7 6.984 1.660 0.336 0.830 0.833 0.500 CB 1.160 Z: 24 13.386 1.695 0.717 0.447 0.870 0.652 CA 1.165 24 residues pruned to eliminate duplicates Z: 11 7.284 1.758 -0.046 0.907 0.900 0.800 CB 1.084 11 residues pruned to eliminate duplicates Z: 12 17.579 1.856 0.678 0.821 1.000 0.636 CB 1.288 11 residues pruned to eliminate duplicates Z: 18 15.900 1.757 0.339 0.903 1.000 0.824 CB 1.169 18 residues pruned to eliminate duplicates Z: 6 5.741 1.567 0.681 0.719 1.000 0.600 CB 0.800 6 residues pruned to eliminate duplicates Z: 7 7.487 1.642 0.307 0.603 1.000 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 13 8.273 1.696 0.421 0.417 0.917 0.500 N 1.178 13 residues pruned to eliminate duplicates Z: 6 2.605 1.373 0.283 0.447 0.800 0.400 O 0.873 Z: 8 2.928 1.624 0.318 0.856 1.000 0.857 CB 0.381 Z: 10 13.463 1.754 0.808 0.871 1.000 0.778 CA 1.032 10 residues pruned to eliminate duplicates Z: 7 7.155 1.465 0.401 0.625 1.000 0.833 CB 1.265 Z: 10 13.988 1.760 0.614 0.884 1.000 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 13 16.438 1.761 0.759 0.859 1.000 0.917 CA 1.127 13 residues pruned to eliminate duplicates Z: 22 17.896 1.699 0.510 0.719 0.952 0.619 CB 1.311 21 residues pruned to eliminate duplicates Z: 8 5.278 1.540 0.557 0.602 0.857 0.714 CB 0.881 8 residues pruned to eliminate duplicates Z: 15 19.165 1.716 0.796 0.857 1.000 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 10 17.299 1.729 0.913 0.883 1.000 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 13 12.719 1.582 0.497 0.858 1.000 0.417 CB 1.141 20 residues pruned to eliminate duplicates Z: 9 7.196 1.599 0.749 0.881 0.625 0.250 CB 1.054 9 residues pruned to eliminate duplicates Z: 15 19.481 1.751 0.645 0.837 1.000 0.643 CA 1.352 14 residues pruned to eliminate duplicates Z: 10 12.722 1.728 0.601 0.815 0.889 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 19 17.998 1.783 0.482 0.939 0.944 0.833 CA 1.182 19 residues pruned to eliminate duplicates Z: 44 19.905 1.833 0.561 0.515 0.884 0.605 CB 1.182 42 residues pruned to eliminate duplicates Z: 28 18.147 1.786 0.405 0.622 0.963 0.630 CB 1.289 28 residues pruned to eliminate duplicates Z: 14 16.261 1.710 0.652 0.888 1.000 0.538 CA 1.150 14 residues pruned to eliminate duplicates Z: 7 7.605 1.549 0.721 0.889 1.000 1.000 CB 0.838 8 residues pruned to eliminate duplicates Z: 7 5.313 1.624 0.322 0.710 0.833 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 12 12.034 1.734 0.306 0.902 1.000 1.000 CB 1.142 12 residues pruned to eliminate duplicates Z: 12 15.767 1.593 0.670 0.859 1.000 0.727 N 1.315 12 residues pruned to eliminate duplicates Z: 6 4.530 1.596 0.550 0.697 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 16 18.506 1.849 0.730 0.790 0.867 0.467 CB 1.336 16 residues pruned to eliminate duplicates Z: 9 7.002 1.676 0.111 0.835 1.000 0.750 CA 0.995 9 residues pruned to eliminate duplicates Z: 16 17.366 1.707 0.898 0.812 0.867 0.400 CB 1.217 15 residues pruned to eliminate duplicates 6 1.085 1.313 -0.170 0.298 0.600 0.400 N 0.929 ? Z: 16 21.578 1.881 0.625 0.864 0.933 0.667 CA 1.431 16 residues pruned to eliminate duplicates Z: 11 11.925 1.689 0.708 0.904 0.900 0.600 CB 1.035 11 residues pruned to eliminate duplicates Z: 9 14.011 1.817 0.512 0.848 1.000 0.875 CB 1.337 9 residues pruned to eliminate duplicates Z: 16 15.771 1.788 0.536 0.881 0.933 0.733 CA 1.150 16 residues pruned to eliminate duplicates Z: 11 7.388 1.680 -0.003 0.864 1.000 0.900 CA 1.023 11 residues pruned to eliminate duplicates Z: 10 16.993 1.890 0.452 0.877 1.000 1.000 CB 1.499 10 residues pruned to eliminate duplicates Z: 7 4.452 1.515 0.475 0.354 0.833 0.500 N 1.143 Z: 10 10.927 1.658 0.651 0.910 1.000 0.889 CB 0.943 10 residues pruned to eliminate duplicates Z: 30 18.935 1.707 0.694 0.644 0.966 0.621 CA 1.101 21 residues pruned to eliminate duplicates Z: 12 10.913 1.462 0.604 0.677 1.000 0.818 CA 1.192 Z: 7 5.197 1.749 0.207 0.629 0.833 0.833 CB 1.068 Z: 8 13.646 1.676 0.608 0.862 1.000 0.714 CA 1.405 Z: 9 11.993 1.957 0.202 0.918 1.000 1.000 CA 1.271 9 residues pruned to eliminate duplicates Z: 10 14.563 1.782 0.599 0.888 1.000 0.222 CB 1.227 10 residues pruned to eliminate duplicates Z: 7 4.218 1.466 0.276 0.585 0.833 0.667 N 1.019 6 1.828 1.732 0.091 0.822 0.600 0.600 CB 0.546 ? Z: 23 11.129 1.658 0.550 0.397 0.955 0.591 CA 1.078 39 residues pruned to eliminate duplicates Z: 14 14.365 1.715 0.618 0.811 0.923 0.769 CA 1.187 22 residues pruned to eliminate duplicates Z: 13 15.206 1.812 0.770 0.817 0.833 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 6 3.773 1.605 0.202 0.868 1.000 1.000 CB 0.639 5 residues pruned to eliminate duplicates Z: 14 12.746 1.591 0.564 0.865 1.000 0.769 CB 1.041 14 residues pruned to eliminate duplicates Z: 7 7.791 1.698 0.194 0.878 1.000 1.000 CB 1.138 7 residues pruned to eliminate duplicates Z: 14 8.750 1.803 0.604 0.526 1.000 0.615 CB 0.818 5 residues pruned to eliminate duplicates Z: 12 14.055 1.680 0.464 0.723 1.000 1.000 CA 1.409 12 residues pruned to eliminate duplicates Z: 54 29.053 1.799 0.558 0.621 0.962 0.698 CB 1.320 58 residues pruned to eliminate duplicates Z: 11 13.206 1.752 0.578 0.861 1.000 0.800 CA 1.109 11 residues pruned to eliminate duplicates Z: 18 20.864 1.808 0.766 0.857 0.941 0.706 CA 1.240 18 residues pruned to eliminate duplicates Z: 12 12.629 1.760 0.584 0.836 1.000 0.818 CA 1.022 12 residues pruned to eliminate duplicates Z: 9 6.963 1.813 0.433 0.615 0.875 0.750 CB 0.971 9 residues pruned to eliminate duplicates Z: 10 11.330 1.694 0.483 0.877 1.000 0.778 CB 1.092 10 residues pruned to eliminate duplicates Z: 22 14.551 1.766 0.411 0.681 0.952 0.714 CB 1.134 15 residues pruned to eliminate duplicates Z: 15 14.345 1.760 0.339 0.867 1.000 0.786 CB 1.190 15 residues pruned to eliminate duplicates Z: 6 5.860 1.734 0.651 0.482 0.800 0.600 O 1.166 Z: 12 12.309 1.567 0.523 0.835 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 23 12.117 1.701 0.699 0.488 0.864 0.636 CB 1.047 21 residues pruned to eliminate duplicates Z: 7 3.700 1.269 0.129 0.545 1.000 0.833 CB 1.009 Z: 7 8.493 1.675 0.721 0.617 1.000 0.500 CA 1.077 Z: 12 9.707 1.743 0.416 0.818 0.909 0.727 CA 0.990 12 residues pruned to eliminate duplicates Z: 14 13.810 1.678 0.511 0.925 1.000 0.846 CA 1.060 14 residues pruned to eliminate duplicates Z: 9 10.940 1.720 0.741 0.787 0.875 0.875 CA 1.147 9 residues pruned to eliminate duplicates Z: 8 2.843 1.442 0.308 0.346 0.714 0.429 CB 0.943 Z: 6 3.534 1.616 0.663 0.707 0.800 0.600 CB 0.609 Z: 11 14.568 1.722 0.921 0.870 0.900 0.500 CA 1.129 12 residues pruned to eliminate duplicates Z: 29 16.303 1.728 0.482 0.527 1.000 0.571 CB 1.172 29 residues pruned to eliminate duplicates Z: 16 14.585 1.791 0.573 0.818 0.867 0.400 CB 1.170 16 residues pruned to eliminate duplicates Z: 11 12.955 1.677 0.763 0.895 1.000 0.900 CA 0.993 11 residues pruned to eliminate duplicates Z: 10 6.152 1.745 -0.031 0.835 1.000 0.778 CA 0.908 10 residues pruned to eliminate duplicates Z: 16 16.211 1.830 0.429 0.866 1.000 0.733 CA 1.172 16 residues pruned to eliminate duplicates Z: 8 7.520 1.651 0.583 0.526 1.000 0.714 CA 1.060 8 residues pruned to eliminate duplicates Z: 7 3.197 1.661 -0.207 0.511 0.833 0.500 CA 1.176 7 residues pruned to eliminate duplicates Z: 12 14.164 1.795 0.293 0.899 1.000 0.727 CA 1.316 12 residues pruned to eliminate duplicates Z: 16 16.180 1.732 0.661 0.922 1.000 0.800 CB 1.021 16 residues pruned to eliminate duplicates Z: 8 9.190 1.522 0.692 0.853 1.000 0.714 CB 0.997 6 residues pruned to eliminate duplicates Z: 13 16.712 1.654 0.673 0.903 1.000 0.750 CA 1.243 13 residues pruned to eliminate duplicates Z: 8 3.289 1.354 0.124 0.460 0.857 0.429 CB 0.993 Z: 6 2.324 1.199 1.327 0.378 0.800 0.400 CB 0.530 Z: 13 15.155 1.751 0.754 0.867 1.000 0.750 CA 1.041 12 residues pruned to eliminate duplicates Z: 11 6.848 1.694 0.193 0.379 1.000 0.500 CB 1.220 19 residues pruned to eliminate duplicates 11 1.776 1.419 0.745 0.141 0.400 0.300 CB 0.885 ? Z: 10 12.780 1.730 0.343 0.873 0.889 0.667 CA 1.502 10 residues pruned to eliminate duplicates Z: 28 12.613 1.692 0.400 0.583 0.852 0.519 CA 1.110 21 residues pruned to eliminate duplicates Z: 19 16.398 1.673 0.805 0.851 0.944 0.333 CB 1.003 19 residues pruned to eliminate duplicates Z: 7 2.438 1.422 0.237 0.243 0.667 0.333 CB 1.143 Z: 7 9.839 1.610 0.329 0.860 1.000 0.833 C 1.380 7 residues pruned to eliminate duplicates Z: 11 5.083 1.561 0.502 0.558 0.900 0.700 CB 0.720 11 residues pruned to eliminate duplicates Z: 16 9.730 1.724 0.293 0.406 0.933 0.467 CB 1.332 Z: 15 6.717 1.546 0.483 0.412 0.857 0.571 N 1.001 15 residues pruned to eliminate duplicates Z: 9 11.737 1.818 0.580 0.900 0.875 0.875 CA 1.179 9 residues pruned to eliminate duplicates Z: 17 19.542 1.882 0.550 0.932 1.000 1.000 CA 1.170 17 residues pruned to eliminate duplicates Z: 13 20.114 1.826 0.908 0.887 0.917 0.500 CA 1.311 13 residues pruned to eliminate duplicates Z: 11 6.623 1.612 0.672 0.373 0.900 0.400 CB 0.989 Z: 12 17.674 1.848 0.806 0.814 0.909 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 13 11.953 1.686 0.689 0.801 1.000 0.583 CA 0.931 13 residues pruned to eliminate duplicates Z: 37 23.245 1.822 0.479 0.698 0.917 0.611 CB 1.309 37 residues pruned to eliminate duplicates Z: 7 2.420 1.407 0.346 0.339 0.667 0.333 N 0.933 Z: 8 6.305 1.567 0.156 0.845 0.857 0.571 CA 1.142 8 residues pruned to eliminate duplicates Z: 15 15.701 1.835 0.412 0.907 0.929 0.929 CA 1.239 15 residues pruned to eliminate duplicates Z: 6 3.120 1.444 0.273 0.583 0.800 0.600 CB 0.877 Z: 19 13.107 1.756 0.234 0.931 0.944 0.833 CA 1.055 19 residues pruned to eliminate duplicates Z: 18 12.066 1.731 0.074 0.892 1.000 0.882 CA 1.130 18 residues pruned to eliminate duplicates Z: 25 18.023 1.705 0.792 0.599 0.917 0.500 CB 1.195 23 residues pruned to eliminate duplicates Z: 10 8.492 1.655 0.459 0.879 0.889 0.556 CA 0.957 10 residues pruned to eliminate duplicates Z: 13 17.668 1.857 0.486 0.944 1.000 1.000 CA 1.280 13 residues pruned to eliminate duplicates Z: 14 13.574 1.655 0.796 0.831 0.846 0.692 CA 1.125 14 residues pruned to eliminate duplicates Z: 16 19.020 1.785 0.721 0.817 1.000 0.733 CB 1.213 16 residues pruned to eliminate duplicates Z: 9 7.257 1.661 0.783 0.829 0.875 0.500 CA 0.745 9 residues pruned to eliminate duplicates Z: 12 11.621 1.689 0.304 0.859 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 11 12.166 1.705 0.459 0.795 1.000 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 10 5.392 1.611 0.543 0.473 0.778 0.556 CB 0.956 10 residues pruned to eliminate duplicates Z: 11 9.241 1.615 0.458 0.876 1.000 0.800 CB 0.902 11 residues pruned to eliminate duplicates Z: 9 7.269 1.464 0.873 0.680 0.875 0.375 CB 0.908 9 residues pruned to eliminate duplicates Z: 6 2.250 1.543 0.056 0.331 0.800 0.400 N 0.929 6 residues pruned to eliminate duplicates Z: 42 25.644 1.782 0.615 0.683 0.927 0.561 CB 1.269 42 residues pruned to eliminate duplicates Z: 7 3.954 1.556 0.734 0.252 0.833 0.333 CB 0.955 Z: 6 2.291 1.516 -0.045 0.279 0.800 0.600 CA 1.136 Z: 11 13.246 1.671 0.524 0.889 1.000 0.400 CA 1.184 11 residues pruned to eliminate duplicates Z: 10 5.797 1.568 0.481 0.421 1.000 0.778 CA 0.903 10 residues pruned to eliminate duplicates Z: 9 5.236 1.565 0.512 0.481 0.875 0.625 CB 0.911 18 residues pruned to eliminate duplicates Z: 13 13.129 1.568 0.525 0.848 0.833 0.583 CB 1.411 12 residues pruned to eliminate duplicates Z: 11 11.628 1.611 0.313 0.858 0.900 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 14 19.314 1.830 0.712 0.872 0.923 0.923 CB 1.351 14 residues pruned to eliminate duplicates 6 1.627 1.275 0.266 0.297 1.000 0.600 CB 0.566 ? Z: 8 7.711 1.598 0.254 0.893 1.000 0.857 CB 1.043 8 residues pruned to eliminate duplicates Z: 16 16.802 1.658 0.974 0.871 0.933 0.733 CB 1.036 16 residues pruned to eliminate duplicates Z: 11 12.821 1.706 0.515 0.855 1.000 0.700 CA 1.158 8 residues pruned to eliminate duplicates Z: 9 6.995 1.621 0.295 0.517 1.000 0.750 N 1.158 9 residues pruned to eliminate duplicates Z: 24 8.913 1.683 0.487 0.361 0.826 0.522 CB 1.044 24 residues pruned to eliminate duplicates Z: 6 2.812 1.128 0.549 0.831 1.000 0.800 CB 0.541 Z: 18 14.477 1.865 0.493 0.562 0.941 0.647 CB 1.261 18 residues pruned to eliminate duplicates Z: 8 6.951 1.573 0.401 0.600 1.000 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 20 21.308 1.744 0.980 0.937 0.947 0.474 CB 1.040 19 residues pruned to eliminate duplicates Z: 9 6.396 1.490 0.787 0.671 0.625 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 2.214 1.445 0.433 0.409 0.833 0.500 CB 0.576 Z: 8 5.017 1.554 0.181 0.456 1.000 0.857 CB 1.080 7 residues pruned to eliminate duplicates Z: 12 9.055 1.705 0.769 0.493 0.727 0.545 N 1.253 14 residues pruned to eliminate duplicates Z: 6 4.460 1.301 0.447 0.818 1.000 0.600 CB 0.804 Z: 10 4.193 1.397 0.379 0.356 0.778 0.556 CA 1.090 10 residues pruned to eliminate duplicates Z: 10 24.019 1.878 1.141 0.893 1.000 0.444 CA 1.429 10 residues pruned to eliminate duplicates Z: 9 4.015 1.664 0.552 0.390 1.000 0.500 CB 0.618 9 residues pruned to eliminate duplicates Z: 14 6.505 1.595 0.155 0.602 0.923 0.769 CA 0.963 14 residues pruned to eliminate duplicates Z: 10 6.525 1.614 0.426 0.498 0.778 0.111 N 1.217 10 residues pruned to eliminate duplicates Z: 8 2.643 1.386 0.189 0.208 0.857 0.286 CB 0.999 Z: 7 5.781 1.585 0.207 0.749 1.000 0.667 CA 0.987 4 residues pruned to eliminate duplicates Z: 6 8.853 1.534 0.897 0.682 1.000 0.600 N 1.151 Z: 28 14.241 1.762 0.436 0.483 0.889 0.667 CA 1.239 28 residues pruned to eliminate duplicates Z: 10 8.280 1.647 0.034 0.887 1.000 0.889 CA 1.167 10 residues pruned to eliminate duplicates Z: 6 9.691 1.577 1.160 0.834 1.000 0.800 N 0.954 7 residues pruned to eliminate duplicates Z: 19 15.791 1.760 0.290 0.940 1.000 0.889 CA 1.138 20 residues pruned to eliminate duplicates Z: 15 17.406 1.815 0.675 0.856 0.786 0.571 CA 1.435 15 residues pruned to eliminate duplicates Z: 11 10.880 1.851 0.635 0.505 0.900 0.700 CB 1.257 11 residues pruned to eliminate duplicates Z: 31 15.103 1.594 0.497 0.526 0.933 0.500 CB 1.208 47 residues pruned to eliminate duplicates Z: 15 11.691 1.700 0.566 0.752 0.857 0.500 CB 1.093 15 residues pruned to eliminate duplicates Z: 6 8.910 1.705 0.705 0.653 1.000 0.800 CA 1.189 6 residues pruned to eliminate duplicates Z: 8 11.580 1.738 0.321 0.833 1.000 0.857 CB 1.431 8 residues pruned to eliminate duplicates Z: 18 13.364 1.647 0.678 0.571 0.941 0.765 CB 1.163 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 7.779 1.821 0.646 0.431 1.000 0.667 CB 0.805 13 residues pruned to eliminate duplicates Z: 13 9.348 1.783 0.548 0.536 1.000 0.750 CB 0.943 13 residues pruned to eliminate duplicates Z: 14 6.791 1.798 0.494 0.440 1.000 0.538 CB 0.746 14 residues pruned to eliminate duplicates Z: 12 9.053 1.859 0.574 0.524 1.000 0.727 CB 0.911 12 residues pruned to eliminate duplicates Z: 10 6.890 1.819 0.651 0.463 1.000 0.444 CB 0.794 10 residues pruned to eliminate duplicates Z: 14 12.562 1.872 0.051 0.901 1.000 0.769 CB 1.265 14 residues pruned to eliminate duplicates Z: 16 15.259 1.842 0.351 0.859 1.000 0.667 CB 1.165 15 residues pruned to eliminate duplicates Z: 19 17.492 1.773 0.492 0.898 0.944 0.667 CB 1.181 19 residues pruned to eliminate duplicates Z: 18 13.593 1.743 0.484 0.860 0.882 0.647 CA 1.062 17 residues pruned to eliminate duplicates Z: 15 16.930 1.849 0.589 0.916 1.000 0.714 CB 1.088 16 residues pruned to eliminate duplicates Z: 19 18.158 1.783 0.529 0.910 1.000 0.667 CB 1.114 19 residues pruned to eliminate duplicates Z: 12 9.260 1.668 0.515 0.754 0.909 0.455 CA 0.970 12 residues pruned to eliminate duplicates Z: 18 19.052 1.817 0.725 0.926 1.000 0.529 CB 1.034 18 residues pruned to eliminate duplicates Z: 18 18.841 1.819 0.635 0.928 1.000 0.706 CA 1.076 18 residues pruned to eliminate duplicates Z: 21 19.205 1.711 0.580 0.921 1.000 0.750 CB 1.118 20 residues pruned to eliminate duplicates Z: 21 17.512 1.682 0.507 0.882 1.000 0.750 CA 1.118 21 residues pruned to eliminate duplicates Z: 21 21.880 1.719 0.882 0.899 1.000 0.600 CB 1.081 21 residues pruned to eliminate duplicates Z: 20 19.111 1.751 0.851 0.886 0.947 0.368 CB 1.030 20 residues pruned to eliminate duplicates Z: 22 15.532 1.656 0.881 0.854 0.905 0.667 CB 0.888 22 residues pruned to eliminate duplicates Z: 15 23.297 1.814 1.221 0.938 1.000 0.857 CB 1.075 15 residues pruned to eliminate duplicates Z: 16 19.234 1.675 1.212 0.879 1.000 0.800 CB 0.971 16 residues pruned to eliminate duplicates Z: 20 20.465 1.693 0.907 0.892 1.000 0.737 CB 1.045 20 residues pruned to eliminate duplicates Z: 20 18.924 1.764 0.719 0.925 1.000 0.947 CA 1.005 20 residues pruned to eliminate duplicates Z: 20 18.677 1.749 0.739 0.911 0.947 0.684 CA 1.054 20 residues pruned to eliminate duplicates Z: 11 7.609 1.696 0.282 0.538 1.000 0.600 CB 1.066 11 residues pruned to eliminate duplicates Z: 6 2.830 1.597 -0.248 0.428 1.000 0.600 CB 1.135 4 residues pruned to eliminate duplicates Z: 7 4.123 1.392 0.813 0.431 0.833 0.500 CA 0.859 7 residues pruned to eliminate duplicates Z: 9 10.540 1.876 0.566 0.666 1.000 0.625 CB 1.088 12 residues pruned to eliminate duplicates Z: 6 3.957 1.309 0.715 0.471 1.000 0.600 CA 0.812 6 residues pruned to eliminate duplicates Z: 12 11.195 1.573 0.748 0.641 1.000 0.636 CA 1.075 7 residues pruned to eliminate duplicates Z: 12 12.943 1.743 0.655 0.812 0.909 0.545 CA 1.134 12 residues pruned to eliminate duplicates Z: 7 7.874 1.781 0.619 0.707 0.833 0.667 CA 1.109 7 residues pruned to eliminate duplicates Z: 12 13.266 1.749 0.729 0.796 0.818 0.545 CA 1.248 13 residues pruned to eliminate duplicates Z: 12 12.469 1.744 0.569 0.853 0.909 0.636 CA 1.117 12 residues pruned to eliminate duplicates Z: 15 11.475 1.633 0.761 0.635 0.857 0.500 CB 1.096 15 residues pruned to eliminate duplicates Z: 15 10.826 1.609 0.738 0.664 0.857 0.286 CA 1.037 15 residues pruned to eliminate duplicates Z: 16 11.375 1.592 0.743 0.719 0.933 0.600 CA 0.931 14 residues pruned to eliminate duplicates Z: 12 14.486 1.792 0.851 0.880 0.909 0.636 CA 1.050 12 residues pruned to eliminate duplicates Z: 12 14.233 1.791 0.879 0.877 0.909 0.545 CA 1.019 14 residues pruned to eliminate duplicates Z: 12 15.100 1.773 0.803 0.853 1.000 0.545 CA 1.053 12 residues pruned to eliminate duplicates Z: 13 13.854 1.712 0.896 0.827 0.917 0.333 CA 1.013 13 residues pruned to eliminate duplicates Z: 20 20.672 1.718 0.711 0.733 1.000 0.737 CB 1.308 16 residues pruned to eliminate duplicates Z: 16 20.964 1.791 0.739 0.850 1.000 0.733 CB 1.287 16 residues pruned to eliminate duplicates Z: 16 14.719 1.807 0.665 0.600 0.867 0.400 CB 1.325 16 residues pruned to eliminate duplicates Z: 42 19.233 1.710 0.605 0.540 0.878 0.634 CB 1.198 49 residues pruned to eliminate duplicates Z: 15 18.947 1.764 0.768 0.798 0.929 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 19 11.345 1.697 0.647 0.450 0.778 0.389 CB 1.295 19 residues pruned to eliminate duplicates Z: 18 12.902 1.720 0.615 0.559 0.882 0.412 CB 1.206 18 residues pruned to eliminate duplicates Z: 18 12.652 1.683 0.629 0.521 1.000 0.471 CB 1.096 18 residues pruned to eliminate duplicates Z: 14 16.504 1.828 0.799 0.588 0.923 0.462 CA 1.386 14 residues pruned to eliminate duplicates Z: 21 17.479 1.689 0.735 0.612 1.000 0.550 CB 1.200 21 residues pruned to eliminate duplicates Z: 16 20.610 1.790 0.957 0.792 0.933 0.733 CB 1.260 16 residues pruned to eliminate duplicates Z: 8 7.070 1.565 0.962 0.554 0.714 0.571 O 1.156 8 residues pruned to eliminate duplicates Z: 17 23.544 1.726 0.902 0.837 1.000 0.688 CB 1.341 16 residues pruned to eliminate duplicates Z: 16 18.715 1.764 0.738 0.811 0.933 0.733 CB 1.288 17 residues pruned to eliminate duplicates Z: 16 19.710 1.755 0.876 0.836 0.933 0.533 CB 1.239 16 residues pruned to eliminate duplicates Z: 18 21.109 1.877 0.671 0.826 0.941 0.765 CA 1.308 18 residues pruned to eliminate duplicates Z: 16 26.525 1.966 0.904 0.862 1.000 0.800 CA 1.343 16 residues pruned to eliminate duplicates Z: 18 21.350 1.860 0.808 0.803 0.882 0.706 CA 1.340 18 residues pruned to eliminate duplicates Z: 19 21.036 1.811 0.902 0.765 0.889 0.667 CB 1.279 19 residues pruned to eliminate duplicates Z: 17 24.621 1.903 1.027 0.804 0.938 0.625 CB 1.305 17 residues pruned to eliminate duplicates Z: 17 27.379 1.886 1.018 0.841 1.000 0.625 CB 1.341 17 residues pruned to eliminate duplicates Z: 17 25.272 1.922 0.838 0.813 0.938 0.688 CB 1.453 17 residues pruned to eliminate duplicates Z: 16 28.834 1.961 0.892 0.878 1.000 0.800 CA 1.456 16 residues pruned to eliminate duplicates Z: 17 25.145 1.904 0.995 0.806 0.938 0.625 CB 1.351 17 residues pruned to eliminate duplicates Z: 17 17.321 1.729 0.983 0.672 0.875 0.562 CA 1.232 17 residues pruned to eliminate duplicates Z: 17 27.623 1.901 1.067 0.802 0.938 0.625 CB 1.440 17 residues pruned to eliminate duplicates Z: 10 14.764 1.942 0.732 0.724 0.778 0.556 CA 1.537 10 residues pruned to eliminate duplicates Z: 16 30.865 1.941 1.095 0.921 1.000 0.800 CA 1.379 18 residues pruned to eliminate duplicates Z: 17 25.418 1.897 0.867 0.872 0.938 0.750 CA 1.395 17 residues pruned to eliminate duplicates Z: 12 19.090 1.828 0.753 0.832 1.000 0.545 CB 1.349 13 residues pruned to eliminate duplicates Z: 14 15.167 1.794 0.493 0.859 0.923 0.538 CA 1.252 14 residues pruned to eliminate duplicates Z: 12 16.672 1.801 0.857 0.615 0.909 0.364 CA 1.482 12 residues pruned to eliminate duplicates Z: 9 19.435 1.933 1.067 0.892 0.875 0.625 CA 1.412 9 residues pruned to eliminate duplicates Z: 12 19.217 1.792 1.072 0.650 1.000 0.545 CA 1.356 12 residues pruned to eliminate duplicates Z: 20 18.017 1.814 0.733 0.599 0.895 0.421 CB 1.337 22 residues pruned to eliminate duplicates Z: 14 15.630 1.829 0.840 0.775 0.923 0.538 CB 1.095 14 residues pruned to eliminate duplicates Z: 10 4.957 1.642 0.686 0.349 0.889 0.222 CB 0.791 10 residues pruned to eliminate duplicates Z: 18 9.012 1.734 0.660 0.428 0.882 0.471 CA 0.927 18 residues pruned to eliminate duplicates Z: 39 10.594 1.671 0.363 0.437 0.816 0.500 CB 0.987 39 residues pruned to eliminate duplicates Z: 25 10.570 1.634 0.525 0.374 0.875 0.375 CA 1.132 25 residues pruned to eliminate duplicates Z: 15 9.222 1.740 0.645 0.521 0.857 0.643 CA 0.984 15 residues pruned to eliminate duplicates Z: 25 17.679 1.807 0.683 0.675 0.917 0.625 CA 1.102 25 residues pruned to eliminate duplicates Z: 25 17.788 1.800 0.645 0.676 0.917 0.500 CA 1.138 25 residues pruned to eliminate duplicates Z: 6 3.957 1.588 0.411 0.425 1.000 0.600 CA 0.854 6 residues pruned to eliminate duplicates Z: 36 11.266 1.650 0.478 0.399 0.800 0.371 CB 1.086 36 residues pruned to eliminate duplicates Z: 11 5.381 1.709 0.157 0.549 0.900 0.300 CA 0.911 11 residues pruned to eliminate duplicates Z: 30 14.108 1.727 0.473 0.546 0.897 0.517 CB 1.097 30 residues pruned to eliminate duplicates Z: 30 15.915 1.713 0.438 0.491 0.966 0.552 CA 1.253 30 residues pruned to eliminate duplicates Z: 37 17.646 1.770 0.441 0.597 0.917 0.389 CB 1.147 37 residues pruned to eliminate duplicates Z: 25 18.000 1.810 0.620 0.660 1.000 0.542 CB 1.081 25 residues pruned to eliminate duplicates Z: 30 19.549 1.780 0.565 0.692 0.931 0.483 CB 1.174 30 residues pruned to eliminate duplicates Z: 12 8.307 1.479 0.524 0.630 0.909 0.455 CB 1.081 12 residues pruned to eliminate duplicates Z: 16 12.205 1.670 0.621 0.659 0.800 0.333 CA 1.255 16 residues pruned to eliminate duplicates Z: 16 8.941 1.733 0.491 0.531 0.733 0.333 CB 1.182 16 residues pruned to eliminate duplicates Z: 33 14.352 1.678 0.551 0.493 0.875 0.375 CB 1.123 33 residues pruned to eliminate duplicates Z: 36 18.373 1.733 0.573 0.490 0.943 0.629 CA 1.221 36 residues pruned to eliminate duplicates Z: 10 5.733 1.802 0.184 0.340 0.889 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 15 8.045 1.656 0.383 0.469 0.857 0.429 CB 1.130 Z: 6 3.497 1.216 0.889 0.452 0.800 0.800 CA 0.894 6 residues pruned to eliminate duplicates Z: 21 14.951 1.799 0.494 0.457 1.000 0.450 CB 1.299 15 residues pruned to eliminate duplicates 6 0.921 1.095 0.448 0.321 0.800 0.600 N 0.396 ? Z: 7 6.332 1.692 0.706 0.417 0.833 0.667 CA 1.173 7 residues pruned to eliminate duplicates Z: 35 18.236 1.771 0.375 0.546 1.000 0.559 CA 1.228 30 residues pruned to eliminate duplicates Z: 6 7.867 1.534 0.957 0.603 1.000 0.400 CA 1.062 6 residues pruned to eliminate duplicates Z: 25 13.909 1.797 0.495 0.488 0.917 0.500 CB 1.167 25 residues pruned to eliminate duplicates Z: 29 10.022 1.713 0.167 0.318 0.964 0.571 CB 1.202 29 residues pruned to eliminate duplicates Z: 20 9.052 1.652 0.607 0.357 0.789 0.579 CA 1.156 20 residues pruned to eliminate duplicates Z: 14 7.715 1.814 0.436 0.358 0.846 0.615 CA 1.132 14 residues pruned to eliminate duplicates Z: 27 14.212 1.755 0.428 0.460 0.962 0.654 CB 1.204 27 residues pruned to eliminate duplicates Z: 15 7.359 1.745 0.398 0.340 0.857 0.643 CA 1.119 15 residues pruned to eliminate duplicates Z: 15 6.846 1.773 0.258 0.340 0.929 0.643 CA 1.051 15 residues pruned to eliminate duplicates Z: 26 10.272 1.682 0.430 0.500 0.840 0.640 CA 1.017 26 residues pruned to eliminate duplicates Z: 26 17.260 1.749 0.714 0.609 0.960 0.800 CA 1.081 26 residues pruned to eliminate duplicates Z: 14 16.799 1.730 1.037 0.885 1.000 0.769 CA 0.955 14 residues pruned to eliminate duplicates Z: 19 13.894 1.700 0.648 0.558 0.944 0.556 CA 1.170 20 residues pruned to eliminate duplicates Z: 9 12.743 1.743 1.217 0.870 0.875 0.750 CA 0.972 9 residues pruned to eliminate duplicates Z: 10 9.353 1.801 0.575 0.700 0.889 0.444 CA 1.030 10 residues pruned to eliminate duplicates Z: 9 12.501 1.863 1.007 0.761 0.875 0.625 CA 1.071 9 residues pruned to eliminate duplicates Z: 12 10.831 1.685 0.704 0.605 0.909 0.545 CA 1.133 12 residues pruned to eliminate duplicates Z: 10 14.356 1.780 0.890 0.666 1.000 0.444 CB 1.219 10 residues pruned to eliminate duplicates Z: 43 20.109 1.732 0.653 0.455 0.905 0.667 CB 1.255 43 residues pruned to eliminate duplicates Z: 16 14.894 1.740 0.902 0.551 1.000 0.600 CA 1.105 16 residues pruned to eliminate duplicates Z: 20 19.774 1.846 0.879 0.615 1.000 0.579 CA 1.173 23 residues pruned to eliminate duplicates Z: 13 12.034 1.727 0.826 0.716 1.000 0.667 CA 0.906 13 residues pruned to eliminate duplicates Z: 33 18.879 1.782 0.689 0.458 0.875 0.531 CA 1.322 33 residues pruned to eliminate duplicates Z: 11 5.662 1.843 0.520 0.230 0.700 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 22 18.003 1.833 0.710 0.625 0.952 0.571 CA 1.170 20 residues pruned to eliminate duplicates Z: 6 3.578 1.639 0.430 0.316 0.800 0.400 N 1.046 6 residues pruned to eliminate duplicates Z: 9 8.915 1.691 0.577 0.583 0.875 0.750 CA 1.247 9 residues pruned to eliminate duplicates Z: 11 13.195 1.846 0.798 0.469 0.900 0.600 N 1.442 11 residues pruned to eliminate duplicates Z: 11 11.420 1.904 0.903 0.443 0.800 0.500 CB 1.321 13 residues pruned to eliminate duplicates Z: 8 3.224 1.305 0.268 0.430 0.857 0.571 CB 0.924 5 residues pruned to eliminate duplicates Z: 7 3.777 1.336 0.290 0.487 1.000 0.333 CB 0.907 7 residues pruned to eliminate duplicates Z: 11 9.812 1.878 0.555 0.476 0.900 0.600 CB 1.210 11 residues pruned to eliminate duplicates Z: 13 10.824 1.662 0.577 0.448 1.000 0.667 CA 1.258 13 residues pruned to eliminate duplicates Z: 7 9.343 1.795 0.531 0.647 0.833 0.500 N 1.452 7 residues pruned to eliminate duplicates Z: 13 14.854 1.772 0.870 0.516 1.000 0.583 N 1.274 13 residues pruned to eliminate duplicates Z: 6 7.696 1.853 0.841 0.609 0.800 0.400 N 1.138 6 residues pruned to eliminate duplicates Z: 14 11.492 1.675 0.706 0.454 0.923 0.462 N 1.266 14 residues pruned to eliminate duplicates Z: 12 11.517 1.764 0.690 0.564 0.909 0.636 N 1.205 12 residues pruned to eliminate duplicates Z: 13 9.125 1.732 0.427 0.438 0.917 0.583 N 1.240 13 residues pruned to eliminate duplicates Z: 12 10.308 1.754 0.463 0.563 0.909 0.545 N 1.254 12 residues pruned to eliminate duplicates Z: 15 9.864 1.635 0.672 0.439 0.929 0.429 N 1.107 15 residues pruned to eliminate duplicates Z: 15 9.870 1.616 0.742 0.446 0.857 0.500 N 1.156 15 residues pruned to eliminate duplicates Z: 13 11.819 1.738 0.533 0.586 1.000 0.417 CA 1.179 13 residues pruned to eliminate duplicates Z: 22 19.438 1.797 0.613 0.670 0.952 0.762 CB 1.313 22 residues pruned to eliminate duplicates Z: 27 18.219 1.711 0.687 0.603 0.923 0.692 CB 1.216 33 residues pruned to eliminate duplicates Z: 22 19.252 1.773 0.652 0.674 0.952 0.762 CB 1.283 22 residues pruned to eliminate duplicates Z: 26 15.523 1.693 0.474 0.567 0.960 0.640 CB 1.214 26 residues pruned to eliminate duplicates Z: 17 10.800 1.748 0.592 0.504 0.875 0.688 CA 1.105 17 residues pruned to eliminate duplicates Z: 23 20.135 1.774 0.631 0.659 1.000 0.773 CA 1.280 23 residues pruned to eliminate duplicates Z: 24 19.471 1.748 0.692 0.669 0.957 0.609 CB 1.227 24 residues pruned to eliminate duplicates Z: 24 17.923 1.709 0.709 0.631 0.957 0.826 CB 1.182 24 residues pruned to eliminate duplicates Z: 20 17.619 1.758 0.622 0.643 1.000 0.737 CB 1.240 20 residues pruned to eliminate duplicates Z: 31 15.365 1.626 0.657 0.518 0.867 0.567 CB 1.180 31 residues pruned to eliminate duplicates Z: 23 19.230 1.775 0.611 0.678 1.000 0.682 CA 1.217 23 residues pruned to eliminate duplicates Z: 23 22.046 1.775 0.755 0.694 1.000 0.727 CB 1.264 23 residues pruned to eliminate duplicates Z: 22 20.356 1.711 0.722 0.740 1.000 0.762 CB 1.216 22 residues pruned to eliminate duplicates Z: 40 24.410 1.801 0.793 0.626 0.974 0.718 CB 1.103 90 residues pruned to eliminate duplicates Z: 24 18.107 1.699 0.772 0.619 0.957 0.696 CB 1.172 24 residues pruned to eliminate duplicates Z: 30 17.884 1.790 0.532 0.560 0.966 0.690 CB 1.184 30 residues pruned to eliminate duplicates Z: 22 20.408 1.794 0.764 0.673 0.952 0.619 CB 1.260 22 residues pruned to eliminate duplicates Z: 23 18.542 1.726 0.650 0.656 0.955 0.500 CB 1.259 23 residues pruned to eliminate duplicates Z: 18 16.607 1.696 0.911 0.633 0.941 0.647 CA 1.165 18 residues pruned to eliminate duplicates Z: 17 15.260 1.650 0.860 0.669 0.938 0.688 CA 1.134 17 residues pruned to eliminate duplicates Z: 14 19.273 1.710 1.102 0.769 1.000 0.462 CA 1.172 14 residues pruned to eliminate duplicates Z: 17 17.784 1.739 1.003 0.677 0.938 0.625 CB 1.157 17 residues pruned to eliminate duplicates Z: 18 18.057 1.776 0.839 0.668 0.941 0.412 CB 1.219 18 residues pruned to eliminate duplicates Z: 18 17.469 1.751 0.840 0.676 0.941 0.412 CA 1.188 18 residues pruned to eliminate duplicates Z: 15 18.969 1.797 1.046 0.766 0.929 0.500 CB 1.173 16 residues pruned to eliminate duplicates Z: 15 21.253 1.775 1.048 0.825 1.000 0.500 CA 1.179 15 residues pruned to eliminate duplicates Z: 15 19.187 1.759 1.057 0.840 0.857 0.643 CA 1.234 15 residues pruned to eliminate duplicates Z: 17 20.601 1.790 0.827 0.718 1.000 0.562 CA 1.293 17 residues pruned to eliminate duplicates Z: 19 12.771 1.690 0.677 0.630 0.833 0.389 CA 1.128 19 residues pruned to eliminate duplicates Z: 23 18.064 1.662 0.912 0.603 0.955 0.455 N 1.151 17 residues pruned to eliminate duplicates Z: 10 9.436 1.740 0.724 0.633 0.667 0.444 CA 1.388 10 residues pruned to eliminate duplicates Z: 20 18.253 1.708 0.879 0.587 1.000 0.526 N 1.200 20 residues pruned to eliminate duplicates Z: 29 22.381 1.729 0.778 0.618 0.964 0.607 CA 1.276 30 residues pruned to eliminate duplicates Z: 7 3.170 1.210 0.887 0.482 1.000 0.833 CA 0.577 7 residues pruned to eliminate duplicates Z: 12 9.552 1.542 0.568 0.660 0.909 0.818 CA 1.129 12 residues pruned to eliminate duplicates Z: 12 10.093 1.650 0.408 0.698 1.000 0.818 CA 1.094 12 residues pruned to eliminate duplicates Z: 8 6.552 1.660 0.251 0.893 1.000 0.714 CB 0.856 8 residues pruned to eliminate duplicates Z: 6 7.598 1.798 0.193 0.879 1.000 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 6 5.032 1.750 -0.042 0.859 1.000 1.000 CB 0.988 6 residues pruned to eliminate duplicates Z: 10 5.681 1.598 0.130 0.734 0.889 0.444 CB 0.956 10 residues pruned to eliminate duplicates Z: 10 7.140 1.575 0.359 0.835 1.000 0.556 CB 0.833 8 residues pruned to eliminate duplicates Z: 8 6.775 1.601 0.269 0.848 1.000 0.714 CB 0.935 8 residues pruned to eliminate duplicates Z: 37 19.806 1.824 0.434 0.570 0.944 0.639 CA 1.250 34 residues pruned to eliminate duplicates Z: 17 14.910 1.772 0.506 0.757 0.875 0.750 CA 1.271 17 residues pruned to eliminate duplicates Z: 19 19.411 1.869 0.826 0.701 0.889 0.778 CA 1.255 19 residues pruned to eliminate duplicates Z: 33 20.557 1.865 0.452 0.689 0.906 0.656 CA 1.246 33 residues pruned to eliminate duplicates Z: 36 23.362 1.800 0.584 0.618 0.943 0.743 CA 1.313 36 residues pruned to eliminate duplicates Z: 34 21.124 1.832 0.598 0.621 0.879 0.576 CA 1.276 34 residues pruned to eliminate duplicates Z: 21 17.050 1.851 0.621 0.681 0.850 0.600 CA 1.265 21 residues pruned to eliminate duplicates Z: 25 21.766 1.864 0.773 0.675 0.875 0.583 CA 1.307 25 residues pruned to eliminate duplicates Z: 37 21.222 1.765 0.655 0.565 0.889 0.583 CA 1.279 37 residues pruned to eliminate duplicates Z: 39 25.425 1.849 0.423 0.713 0.974 0.632 CA 1.327 39 residues pruned to eliminate duplicates Z: 34 22.144 1.844 0.636 0.577 0.909 0.545 CA 1.305 38 residues pruned to eliminate duplicates Z: 15 24.130 1.912 1.029 0.807 0.929 0.429 CA 1.369 15 residues pruned to eliminate duplicates Z: 50 26.059 1.840 0.576 0.575 0.939 0.612 CB 1.271 50 residues pruned to eliminate duplicates Z: 35 24.777 1.837 0.639 0.617 0.941 0.647 CB 1.342 35 residues pruned to eliminate duplicates Z: 35 24.620 1.851 0.626 0.602 0.971 0.588 CB 1.311 35 residues pruned to eliminate duplicates Z: 30 19.234 1.844 0.442 0.614 0.931 0.483 CA 1.295 30 residues pruned to eliminate duplicates Z: 34 24.070 1.869 0.607 0.614 0.909 0.697 CA 1.377 34 residues pruned to eliminate duplicates Z: 28 20.301 1.861 0.560 0.646 0.889 0.407 CA 1.322 28 residues pruned to eliminate duplicates Z: 36 24.805 1.817 0.646 0.657 0.971 0.714 CA 1.246 36 residues pruned to eliminate duplicates Z: 30 22.316 1.840 0.634 0.621 0.931 0.483 CB 1.321 30 residues pruned to eliminate duplicates Z: 36 24.907 1.844 0.672 0.705 0.943 0.771 CA 1.202 36 residues pruned to eliminate duplicates Z: 35 23.788 1.825 0.699 0.591 0.912 0.618 CA 1.322 35 residues pruned to eliminate duplicates Z: 38 21.160 1.808 0.528 0.642 0.892 0.649 CA 1.237 36 residues pruned to eliminate duplicates Z: 16 13.098 1.766 0.252 0.825 1.000 0.867 CB 1.154 16 residues pruned to eliminate duplicates Z: 30 23.005 1.806 0.528 0.712 0.931 0.621 CA 1.372 30 residues pruned to eliminate duplicates Z: 55 27.908 1.810 0.560 0.637 0.944 0.685 CB 1.252 56 residues pruned to eliminate duplicates Z: 13 15.722 1.730 0.468 0.919 1.000 0.583 CA 1.259 13 residues pruned to eliminate duplicates Z: 28 17.473 1.744 0.747 0.532 0.889 0.630 CB 1.204 28 residues pruned to eliminate duplicates Z: 45 26.527 1.813 0.558 0.657 0.932 0.682 CB 1.314 45 residues pruned to eliminate duplicates Z: 42 29.714 1.802 0.697 0.659 0.976 0.512 CA 1.342 42 residues pruned to eliminate duplicates Z: 20 20.112 1.805 0.895 0.647 0.895 0.684 CB 1.314 20 residues pruned to eliminate duplicates Z: 45 25.520 1.799 0.625 0.653 0.886 0.614 CB 1.288 45 residues pruned to eliminate duplicates Z: 58 30.363 1.840 0.668 0.598 0.930 0.649 CB 1.284 58 residues pruned to eliminate duplicates Z: 26 20.543 1.814 0.686 0.630 0.920 0.680 CB 1.292 26 residues pruned to eliminate duplicates Z: 48 25.454 1.828 0.682 0.580 0.936 0.553 CB 1.195 48 residues pruned to eliminate duplicates Z: 52 30.387 1.862 0.731 0.646 0.882 0.549 CB 1.306 52 residues pruned to eliminate duplicates Z: 43 26.734 1.831 0.682 0.630 0.881 0.619 CA 1.345 43 residues pruned to eliminate duplicates Z: 47 28.627 1.831 0.684 0.579 0.913 0.435 CB 1.390 47 residues pruned to eliminate duplicates Z: 6 3.053 1.611 0.684 0.483 0.800 0.800 CB 0.640 6 residues pruned to eliminate duplicates Z: 53 29.129 1.828 0.670 0.651 0.885 0.615 CB 1.300 53 residues pruned to eliminate duplicates Z: 52 25.418 1.804 0.589 0.552 0.922 0.627 CB 1.280 52 residues pruned to eliminate duplicates Z: 25 16.325 1.767 0.585 0.553 0.917 0.542 CB 1.232 25 residues pruned to eliminate duplicates Z: 23 18.885 1.781 0.745 0.577 1.000 0.545 CB 1.202 23 residues pruned to eliminate duplicates Z: 14 13.240 1.775 0.698 0.512 0.923 0.769 CB 1.304 14 residues pruned to eliminate duplicates Z: 53 29.991 1.829 0.667 0.661 0.904 0.712 CB 1.301 53 residues pruned to eliminate duplicates Z: 57 31.257 1.814 0.686 0.646 0.911 0.607 CB 1.309 57 residues pruned to eliminate duplicates Z: 69 28.700 1.822 0.488 0.618 0.897 0.588 CB 1.280 69 residues pruned to eliminate duplicates Z: 11 7.001 1.658 0.445 0.598 0.900 0.600 CB 0.935 13 residues pruned to eliminate duplicates Z: 16 16.848 1.724 0.544 0.834 1.000 0.467 CA 1.226 21 residues pruned to eliminate duplicates Z: 15 11.517 1.806 0.272 0.816 1.000 0.714 CB 1.018 15 residues pruned to eliminate duplicates Z: 17 12.825 1.780 0.432 0.708 1.000 0.625 CA 1.041 17 residues pruned to eliminate duplicates Z: 14 12.970 1.830 0.343 0.847 1.000 0.846 CA 1.086 14 residues pruned to eliminate duplicates Z: 26 15.030 1.732 0.537 0.605 0.920 0.560 CA 1.111 20 residues pruned to eliminate duplicates Z: 10 10.521 1.832 0.365 0.880 0.889 0.778 CA 1.143 10 residues pruned to eliminate duplicates Z: 17 15.607 1.855 0.518 0.729 0.875 0.750 CA 1.288 17 residues pruned to eliminate duplicates Z: 25 12.351 1.737 0.353 0.620 0.833 0.417 CB 1.149 25 residues pruned to eliminate duplicates Z: 17 10.907 1.764 0.407 0.685 0.875 0.375 CA 1.059 17 residues pruned to eliminate duplicates Z: 27 11.254 1.643 0.351 0.617 0.808 0.731 CA 1.102 27 residues pruned to eliminate duplicates Z: 18 12.624 1.798 0.425 0.685 0.882 0.647 CA 1.144 18 residues pruned to eliminate duplicates Z: 18 13.498 1.817 0.393 0.687 0.941 0.706 CA 1.157 18 residues pruned to eliminate duplicates Z: 28 12.883 1.723 0.382 0.595 0.889 0.630 CA 1.070 27 residues pruned to eliminate duplicates Z: 13 11.017 1.808 0.271 0.771 1.000 0.667 CA 1.089 13 residues pruned to eliminate duplicates Z: 28 14.267 1.738 0.445 0.603 0.889 0.519 CA 1.116 28 residues pruned to eliminate duplicates Z: 26 13.559 1.733 0.368 0.606 0.960 0.600 CA 1.077 26 residues pruned to eliminate duplicates Z: 27 12.113 1.692 0.518 0.543 0.846 0.423 CB 1.049 27 residues pruned to eliminate duplicates Z: 56 22.192 1.771 0.545 0.528 0.909 0.564 CA 1.171 56 residues pruned to eliminate duplicates Z: 36 12.507 1.670 0.418 0.384 0.857 0.457 CB 1.179 36 residues pruned to eliminate duplicates Z: 13 10.156 1.743 0.374 0.540 0.917 0.583 CB 1.283 13 residues pruned to eliminate duplicates Z: 55 21.640 1.808 0.464 0.590 0.852 0.556 CB 1.198 84 residues pruned to eliminate duplicates Z: 40 17.777 1.699 0.493 0.502 0.897 0.641 CB 1.248 40 residues pruned to eliminate duplicates Z: 10 5.727 1.833 0.304 0.284 1.000 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 38 20.513 1.802 0.598 0.567 0.946 0.541 CB 1.160 38 residues pruned to eliminate duplicates Z: 12 3.312 1.672 0.247 0.336 0.818 0.727 CB 0.700 12 residues pruned to eliminate duplicates Z: 16 8.624 1.804 0.540 0.410 0.800 0.267 CB 1.101 16 residues pruned to eliminate duplicates Z: 31 16.951 1.755 0.548 0.546 0.900 0.400 CB 1.210 31 residues pruned to eliminate duplicates Z: 85 35.252 1.833 0.651 0.595 0.929 0.631 CB 1.251 85 residues pruned to eliminate duplicates Z: 30 20.743 1.868 0.525 0.573 1.000 0.655 CB 1.260 30 residues pruned to eliminate duplicates Z: 29 16.331 1.865 0.593 0.559 0.857 0.679 CB 1.144 36 residues pruned to eliminate duplicates Z: 24 14.096 1.774 0.652 0.539 0.870 0.435 CB 1.110 24 residues pruned to eliminate duplicates Z: 27 17.227 1.880 0.544 0.642 0.846 0.692 CB 1.205 27 residues pruned to eliminate duplicates Z: 28 18.461 1.874 0.498 0.589 0.926 0.667 CB 1.255 28 residues pruned to eliminate duplicates Z: 24 18.026 1.850 0.431 0.621 1.000 0.696 CB 1.266 24 residues pruned to eliminate duplicates Z: 31 16.590 1.826 0.473 0.526 0.900 0.600 CB 1.219 31 residues pruned to eliminate duplicates Z: 73 33.772 1.859 0.591 0.617 0.917 0.625 CB 1.314 73 residues pruned to eliminate duplicates Z: 41 20.016 1.802 0.676 0.522 0.875 0.625 CB 1.172 41 residues pruned to eliminate duplicates Z: 84 34.869 1.849 0.596 0.599 0.904 0.590 CB 1.306 84 residues pruned to eliminate duplicates Z: 46 20.803 1.728 0.606 0.524 0.889 0.511 CB 1.227 46 residues pruned to eliminate duplicates Z: 20 16.092 1.780 0.592 0.667 0.895 0.632 CA 1.248 20 residues pruned to eliminate duplicates Z: 50 23.747 1.829 0.543 0.541 0.959 0.633 CB 1.204 50 residues pruned to eliminate duplicates Z: 47 20.916 1.807 0.504 0.583 0.826 0.630 CB 1.268 47 residues pruned to eliminate duplicates Z: 31 22.920 1.845 0.688 0.569 0.933 0.600 CB 1.347 31 residues pruned to eliminate duplicates Z: 28 22.756 1.848 0.759 0.620 0.963 0.593 CB 1.250 28 residues pruned to eliminate duplicates Z: 46 20.168 1.779 0.591 0.516 0.844 0.489 CB 1.238 46 residues pruned to eliminate duplicates Z: 28 22.689 1.818 0.840 0.627 0.963 0.593 CB 1.202 28 residues pruned to eliminate duplicates Z: 30 17.234 1.854 0.631 0.560 0.897 0.586 CB 1.113 30 residues pruned to eliminate duplicates Z: 63 25.532 1.790 0.683 0.501 0.871 0.629 CB 1.234 63 residues pruned to eliminate duplicates Z: 66 27.323 1.799 0.628 0.580 0.877 0.646 CB 1.222 66 residues pruned to eliminate duplicates Z: 18 15.487 1.762 0.924 0.526 1.000 0.647 CB 1.080 18 residues pruned to eliminate duplicates Z: 19 12.565 1.783 0.765 0.472 0.833 0.611 CA 1.162 19 residues pruned to eliminate duplicates Z: 40 22.636 1.822 0.673 0.547 0.949 0.667 CB 1.198 40 residues pruned to eliminate duplicates Z: 24 12.200 1.774 0.645 0.403 0.826 0.435 CB 1.169 24 residues pruned to eliminate duplicates Z: 46 21.663 1.764 0.661 0.492 0.889 0.489 CB 1.251 46 residues pruned to eliminate duplicates Z: 22 15.830 1.777 0.974 0.458 0.905 0.524 CB 1.137 22 residues pruned to eliminate duplicates Z: 25 14.606 1.763 0.768 0.406 0.875 0.500 CB 1.206 25 residues pruned to eliminate duplicates Z: 30 13.645 1.718 0.572 0.447 0.828 0.552 CB 1.197 30 residues pruned to eliminate duplicates Z: 24 13.432 1.796 0.581 0.367 0.913 0.522 CA 1.245 24 residues pruned to eliminate duplicates Z: 39 14.778 1.764 0.524 0.412 0.789 0.500 CB 1.238 39 residues pruned to eliminate duplicates Z: 13 7.799 1.685 0.475 0.356 0.917 0.417 CB 1.154 13 residues pruned to eliminate duplicates Z: 10 7.578 1.696 0.732 0.450 0.778 0.556 CB 1.164 10 residues pruned to eliminate duplicates Z: 41 21.809 1.793 0.779 0.525 0.900 0.575 CB 1.172 41 residues pruned to eliminate duplicates Z: 16 11.335 1.554 0.713 0.380 1.000 0.467 CA 1.249 16 residues pruned to eliminate duplicates Z: 12 9.011 1.686 0.570 0.448 1.000 0.364 CA 1.082 12 residues pruned to eliminate duplicates Z: 15 7.853 1.644 0.598 0.353 0.786 0.429 CB 1.193 15 residues pruned to eliminate duplicates Z: 54 23.343 1.742 0.753 0.505 0.887 0.491 CB 1.178 54 residues pruned to eliminate duplicates Z: 10 10.088 1.748 0.623 0.850 0.889 0.778 CA 0.988 10 residues pruned to eliminate duplicates Z: 15 10.614 1.489 0.546 0.624 1.000 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 18 13.552 1.715 0.598 0.602 0.882 0.706 CA 1.233 18 residues pruned to eliminate duplicates Z: 13 10.334 1.645 0.649 0.623 0.917 0.583 CA 1.069 13 residues pruned to eliminate duplicates Z: 7 6.503 1.780 1.022 0.367 0.833 0.500 CB 1.021 7 residues pruned to eliminate duplicates Z: 8 8.665 1.481 1.194 0.446 1.000 0.429 CB 1.065 7 residues pruned to eliminate duplicates Z: 12 15.232 1.651 0.760 0.797 1.000 0.545 CA 1.218 12 residues pruned to eliminate duplicates Z: 8 6.052 1.668 0.856 0.533 0.857 0.571 CB 0.834 5 residues pruned to eliminate duplicates Z: 10 5.113 1.444 0.674 0.553 0.778 0.444 CB 0.861 10 residues pruned to eliminate duplicates Z: 6 5.252 1.476 0.569 0.811 1.000 0.400 CA 0.774 6 residues pruned to eliminate duplicates Z: 16 8.869 1.612 0.654 0.330 0.933 0.400 CA 1.109 14 residues pruned to eliminate duplicates Z: 6 4.460 1.656 0.656 0.490 1.000 0.400 CA 0.735 6 residues pruned to eliminate duplicates Z: 14 7.933 1.643 0.527 0.369 0.846 0.308 CA 1.193 14 residues pruned to eliminate duplicates Z: 14 9.879 1.704 0.623 0.313 1.000 0.308 CA 1.218 14 residues pruned to eliminate duplicates 328 residues left after pruning, divided into chains as follows: A: 9 B: 21 C: 9 D: 9 E: 12 F: 16 G: 84 H: 13 I: 29 J: 8 K: 104 L: 14 CC for partial structure against native data = 29.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.290, Contrast = 0.322, Connect. = 0.595 for dens.mod. cycle 1 = 0.289, Contrast = 0.374, Connect. = 0.625 for dens.mod. cycle 2 = 0.289, Contrast = 0.440, Connect. = 0.671 for dens.mod. cycle 3 = 0.289, Contrast = 0.451, Connect. = 0.676 for dens.mod. cycle 4 = 0.289, Contrast = 0.461, Connect. = 0.681 for dens.mod. cycle 5 = 0.289, Contrast = 0.467, Connect. = 0.686 for dens.mod. cycle 6 = 0.289, Contrast = 0.472, Connect. = 0.690 for dens.mod. cycle 7 = 0.289, Contrast = 0.475, Connect. = 0.692 for dens.mod. cycle 8 = 0.289, Contrast = 0.478, Connect. = 0.694 for dens.mod. cycle 9 = 0.289, Contrast = 0.480, Connect. = 0.696 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.98 - 3.95 - 3.45 - 3.13 - 2.91 - 2.73 - 2.60 - 2.48 - 2.39 - 2.31 0.657 0.665 0.632 0.629 0.599 0.618 0.618 0.595 0.570 0.549 0.863 0.872 0.852 0.863 0.815 0.828 0.819 0.787 0.753 0.720 N 2212 2204 2225 2253 2162 2326 2096 2345 2110 2135 Estimated mean FOM = 0.614 Pseudo-free CC = 66.17 % Best trace (cycle 1 with CC 37.28%) was saved as ./1vkh-2.3-parrot-mrncs/1vkh-2.3-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.5 - FFTs and peak-searches 5.7 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 682.0 - Tripeptide search 3770.2 - Chain tracing 0.0 - NCS analysis 11.5 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:47:19 Total time: 4471.38 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 74.91 Used memory is bytes: 28828200