++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:48:12 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.ins Phases from ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.phi Native data from ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.hkl Listing output to ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.lst Phases output to ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.phs Poly-Ala trace output to ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 4 21 2 Allowed origin shift code: 9 20015 Reflections read from file ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.phi 20015 Reflections read from file ./2a6b-2.1-parrot-hancs/2a6b-2.1-parrot-hancs.hkl 20015 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000017h^2 -0.000017k^2 +0.000334l^2 +0.000000kl +0.000000hl +0.000000hk 38 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 256 x 256 x 34 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|> = 0.670 = 0.300, Contrast = 0.677, Connect. = 0.787 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.777 for dens.mod. cycle 4 = 0.300, Contrast = 0.788, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.788, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.784, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1648 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 20.979 1.790 0.735 0.768 0.889 0.722 CA 1.412 B: 10 9.987 1.852 0.904 0.730 0.667 0.667 CA 1.152 C: 12 18.196 2.036 0.855 0.906 0.909 0.909 CB 1.137 D: 19 24.677 1.961 0.692 0.910 1.000 1.000 CB 1.243 E: 19 27.624 1.990 0.658 0.919 1.000 0.833 CB 1.390 19 residues pruned to eliminate duplicates F: 16 19.684 1.907 0.754 0.869 0.933 0.800 CB 1.189 13 residues pruned to eliminate duplicates G: 13 22.187 2.019 0.689 0.863 1.000 0.833 CB 1.378 13 residues pruned to eliminate duplicates H: 12 24.535 1.972 0.720 0.921 1.000 0.818 CA 1.535 I: 17 28.022 1.990 0.753 0.935 1.000 0.938 CB 1.400 19 residues pruned to eliminate duplicates J: 11 21.202 1.870 1.264 0.854 0.900 0.800 CA 1.300 10 residues pruned to eliminate duplicates K: 31 36.488 1.958 0.834 0.930 1.000 0.700 CB 1.298 L: 20 25.438 2.038 0.906 0.919 1.000 0.842 CB 1.059 M: 25 22.112 1.905 0.531 0.885 0.917 0.792 CA 1.219 N: 14 24.420 2.012 0.870 0.918 1.000 0.769 CB 1.269 15 residues pruned to eliminate duplicates O: 24 24.679 1.935 0.920 0.900 0.913 0.652 CB 1.083 25 residues pruned to eliminate duplicates P: 8 11.594 2.071 0.445 0.864 1.000 0.857 CB 1.073 8 residues pruned to eliminate duplicates Q: 23 33.050 1.998 0.972 0.909 0.955 0.591 CA 1.329 23 residues pruned to eliminate duplicates R: 11 13.745 1.756 0.660 0.903 0.900 0.500 CB 1.181 6 residues pruned to eliminate duplicates S: 14 24.341 2.043 0.892 0.913 1.000 0.769 CB 1.236 14 residues pruned to eliminate duplicates T: 12 16.932 1.787 0.964 0.860 0.909 0.636 CB 1.176 12 residues pruned to eliminate duplicates U: 11 13.026 1.936 0.353 0.798 0.900 0.700 CB 1.345 11 residues pruned to eliminate duplicates V: 18 30.469 2.004 0.751 0.944 1.000 0.765 CB 1.458 17 residues pruned to eliminate duplicates W: 17 24.464 1.851 0.878 0.873 1.000 0.625 CA 1.281 17 residues pruned to eliminate duplicates X: 15 18.582 1.945 0.554 0.916 1.000 0.786 CB 1.160 15 residues pruned to eliminate duplicates Y: 6 10.682 1.847 0.801 0.854 0.800 0.800 CB 1.326 6 residues pruned to eliminate duplicates Z: 13 20.922 1.979 0.812 0.869 0.833 0.583 N 1.477 13 residues pruned to eliminate duplicates Z: 20 28.276 1.962 0.810 0.939 0.947 0.895 CB 1.340 18 residues pruned to eliminate duplicates Z: 21 25.524 2.015 0.855 0.919 1.000 0.800 CB 1.076 20 residues pruned to eliminate duplicates Z: 11 20.237 1.916 0.630 0.865 1.000 0.800 CA 1.501 Z: 10 15.099 1.869 0.822 0.818 0.889 0.778 CA 1.262 10 residues pruned to eliminate duplicates Z: 16 22.914 1.904 0.467 0.900 1.000 0.800 CA 1.513 16 residues pruned to eliminate duplicates Z: 22 30.741 2.009 0.763 0.916 1.000 0.762 CA 1.338 22 residues pruned to eliminate duplicates Z: 10 23.149 1.949 1.023 0.903 1.000 0.778 CA 1.396 10 residues pruned to eliminate duplicates Z: 20 20.682 2.039 0.744 0.887 1.000 0.632 CB 0.962 20 residues pruned to eliminate duplicates Z: 23 39.195 1.999 1.164 0.920 1.000 0.591 CA 1.361 23 residues pruned to eliminate duplicates Z: 8 19.541 2.056 0.754 0.898 1.000 0.857 CA 1.464 8 residues pruned to eliminate duplicates Z: 15 17.405 1.870 0.434 0.844 0.929 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 19 22.759 1.838 0.719 0.877 0.944 0.889 CA 1.306 19 residues pruned to eliminate duplicates Z: 12 26.491 2.118 1.065 0.924 0.909 0.636 CB 1.410 17 residues pruned to eliminate duplicates Z: 11 21.974 2.019 0.917 0.921 1.000 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 19.921 1.887 1.130 0.871 0.750 0.500 CA 1.391 13 residues pruned to eliminate duplicates Z: 20 39.502 1.968 1.332 0.949 1.000 0.579 CB 1.363 20 residues pruned to eliminate duplicates Z: 26 27.940 1.860 0.901 0.834 0.960 0.640 CA 1.234 25 residues pruned to eliminate duplicates Z: 16 25.175 1.927 0.970 0.892 1.000 0.467 CA 1.230 16 residues pruned to eliminate duplicates Z: 9 10.140 1.926 0.775 0.852 0.750 0.750 CB 1.034 9 residues pruned to eliminate duplicates Z: 16 21.578 1.999 0.439 0.885 1.000 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 14 26.847 2.028 0.708 0.950 1.000 0.846 CB 1.482 14 residues pruned to eliminate duplicates Z: 15 21.243 1.930 0.920 0.923 0.857 0.429 CB 1.256 15 residues pruned to eliminate duplicates Z: 13 18.058 1.799 0.737 0.822 1.000 0.833 CB 1.262 Z: 11 15.565 1.822 0.725 0.798 1.000 0.700 CA 1.206 11 residues pruned to eliminate duplicates Z: 10 13.769 1.768 0.384 0.760 1.000 0.556 C 1.488 10 residues pruned to eliminate duplicates Z: 14 26.289 1.986 0.902 0.925 1.000 0.846 CB 1.354 14 residues pruned to eliminate duplicates Z: 23 18.415 1.766 0.603 0.809 0.909 0.682 CB 1.166 12 residues pruned to eliminate duplicates Z: 19 28.284 1.900 0.757 0.897 1.000 0.667 CA 1.430 14 residues pruned to eliminate duplicates Z: 10 11.018 1.707 0.831 0.781 1.000 0.778 CA 0.917 9 residues pruned to eliminate duplicates Z: 12 20.265 2.068 0.388 0.909 1.000 1.000 CA 1.511 14 residues pruned to eliminate duplicates Z: 21 23.227 1.919 0.735 0.735 0.900 0.650 CA 1.403 17 residues pruned to eliminate duplicates Z: 25 25.131 1.898 0.652 0.896 1.000 0.708 CA 1.172 24 residues pruned to eliminate duplicates Z: 11 18.730 1.926 0.728 0.815 0.900 0.500 CB 1.504 11 residues pruned to eliminate duplicates Z: 13 24.064 1.959 1.087 0.908 0.917 0.250 CB 1.317 13 residues pruned to eliminate duplicates Z: 14 16.709 1.849 0.680 0.864 0.846 0.538 CA 1.293 13 residues pruned to eliminate duplicates Z: 24 24.197 1.931 0.531 0.882 0.957 0.870 CA 1.290 25 residues pruned to eliminate duplicates Z: 17 26.857 1.921 1.021 0.878 0.938 0.562 CA 1.338 17 residues pruned to eliminate duplicates Z: 18 23.589 1.916 0.466 0.919 1.000 0.941 CA 1.436 17 residues pruned to eliminate duplicates Z: 18 24.444 1.903 0.806 0.887 0.882 0.529 CA 1.410 18 residues pruned to eliminate duplicates Z: 24 33.050 1.866 1.048 0.896 1.000 0.565 CA 1.291 24 residues pruned to eliminate duplicates Z: 21 23.544 1.875 0.584 0.921 0.950 0.800 CB 1.312 22 residues pruned to eliminate duplicates Z: 15 17.051 1.907 0.624 0.874 0.929 0.714 CA 1.153 15 residues pruned to eliminate duplicates Z: 17 22.552 1.998 0.519 0.910 0.938 0.812 CB 1.405 17 residues pruned to eliminate duplicates Z: 22 15.645 1.683 0.599 0.747 0.905 0.762 CB 1.124 22 residues pruned to eliminate duplicates Z: 12 20.897 1.973 1.065 0.911 0.909 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 16 18.062 1.875 0.471 0.904 0.933 0.867 CA 1.291 16 residues pruned to eliminate duplicates Z: 21 18.986 1.797 0.527 0.781 0.900 0.700 CB 1.341 21 residues pruned to eliminate duplicates Z: 18 31.720 2.001 0.912 0.939 1.000 0.765 CB 1.398 18 residues pruned to eliminate duplicates Z: 13 12.796 1.782 0.546 0.801 0.917 0.667 CB 1.125 13 residues pruned to eliminate duplicates Z: 23 19.403 1.812 0.495 0.753 1.000 0.636 CB 1.219 23 residues pruned to eliminate duplicates Z: 12 17.074 1.913 0.561 0.792 1.000 0.636 CA 1.334 12 residues pruned to eliminate duplicates Z: 12 19.722 1.852 0.723 0.852 1.000 0.909 CA 1.378 11 residues pruned to eliminate duplicates Z: 17 31.855 2.019 1.066 0.929 1.000 0.875 CA 1.336 17 residues pruned to eliminate duplicates Z: 23 17.017 1.830 0.511 0.750 0.909 0.636 CB 1.154 23 residues pruned to eliminate duplicates Z: 13 9.272 1.671 0.411 0.739 0.917 0.500 CB 1.000 13 residues pruned to eliminate duplicates Z: 19 27.574 1.857 0.843 0.894 1.000 0.778 CA 1.361 18 residues pruned to eliminate duplicates Z: 10 12.006 1.683 0.695 0.774 0.889 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 14 15.518 1.626 0.617 0.841 0.923 0.615 N 1.323 14 residues pruned to eliminate duplicates Z: 22 22.051 1.879 0.710 0.743 0.905 0.524 CA 1.332 22 residues pruned to eliminate duplicates Z: 16 21.396 1.914 0.588 0.882 0.867 0.733 CB 1.518 16 residues pruned to eliminate duplicates Z: 19 21.121 1.929 0.496 0.933 1.000 0.944 CA 1.204 19 residues pruned to eliminate duplicates Z: 22 21.754 1.860 0.675 0.818 0.952 0.619 CB 1.214 24 residues pruned to eliminate duplicates Z: 12 19.959 2.119 0.498 0.926 0.909 0.818 CA 1.462 12 residues pruned to eliminate duplicates Z: 7 13.743 1.892 0.674 0.884 1.000 0.667 CA 1.280 7 residues pruned to eliminate duplicates Z: 23 28.273 1.945 0.812 0.895 0.955 0.682 CA 1.285 23 residues pruned to eliminate duplicates Z: 25 25.431 1.846 0.690 0.890 1.000 0.833 CA 1.198 25 residues pruned to eliminate duplicates Z: 21 19.784 1.818 0.470 0.929 1.000 0.900 CA 1.158 21 residues pruned to eliminate duplicates Z: 25 30.719 1.955 0.915 0.903 1.000 0.750 CA 1.194 25 residues pruned to eliminate duplicates Z: 8 11.507 1.971 0.533 0.746 0.857 0.714 CB 1.348 8 residues pruned to eliminate duplicates Z: 19 32.748 2.016 1.108 0.931 0.944 0.778 CB 1.344 19 residues pruned to eliminate duplicates Z: 17 16.289 1.914 0.421 0.861 0.938 0.750 CA 1.173 17 residues pruned to eliminate duplicates Z: 10 15.274 1.855 0.869 0.783 0.889 0.667 CA 1.288 10 residues pruned to eliminate duplicates Z: 21 24.992 1.849 0.665 0.909 1.000 0.700 CB 1.288 21 residues pruned to eliminate duplicates Z: 21 17.335 1.837 0.424 0.749 1.000 0.600 CB 1.186 20 residues pruned to eliminate duplicates Z: 25 26.798 1.931 0.854 0.833 0.958 0.667 CB 1.196 25 residues pruned to eliminate duplicates Z: 16 30.796 1.924 1.096 0.888 1.000 0.733 CA 1.421 16 residues pruned to eliminate duplicates Z: 17 23.776 1.908 0.615 0.924 1.000 0.812 CA 1.354 17 residues pruned to eliminate duplicates Z: 10 22.643 1.928 0.841 0.885 1.000 0.778 CA 1.536 10 residues pruned to eliminate duplicates Z: 15 18.286 1.936 0.332 0.910 1.000 1.000 CA 1.344 15 residues pruned to eliminate duplicates Z: 19 20.862 1.947 0.394 0.948 1.000 1.000 CA 1.251 19 residues pruned to eliminate duplicates Z: 6 5.928 1.598 0.312 0.800 1.000 1.000 CA 0.972 5 residues pruned to eliminate duplicates Z: 6 6.689 1.348 1.050 0.710 1.000 0.600 CB 0.894 6 residues pruned to eliminate duplicates Z: 6 6.688 1.965 0.582 0.845 1.000 0.800 CB 0.715 6 residues pruned to eliminate duplicates Z: 23 21.741 1.829 0.693 0.798 1.000 0.773 CB 1.154 23 residues pruned to eliminate duplicates Z: 13 19.374 1.853 0.617 0.860 1.000 0.750 CA 1.372 13 residues pruned to eliminate duplicates Z: 12 19.124 2.049 0.519 0.907 0.909 0.818 CA 1.449 12 residues pruned to eliminate duplicates Z: 21 23.528 1.919 0.703 0.760 0.950 0.700 CA 1.344 21 residues pruned to eliminate duplicates Z: 24 26.452 1.927 0.758 0.891 0.957 0.826 CA 1.224 24 residues pruned to eliminate duplicates Z: 13 17.138 1.883 0.819 0.828 0.833 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 17 27.461 2.053 0.855 0.931 1.000 0.875 CB 1.259 17 residues pruned to eliminate duplicates Z: 18 23.710 1.933 0.403 0.864 1.000 0.647 CA 1.554 18 residues pruned to eliminate duplicates Z: 14 23.538 2.014 0.914 0.923 0.923 0.538 CA 1.289 14 residues pruned to eliminate duplicates Z: 19 23.174 1.906 0.639 0.934 0.889 0.833 CA 1.372 19 residues pruned to eliminate duplicates Z: 21 24.445 1.932 0.755 0.881 0.950 0.750 CA 1.229 21 residues pruned to eliminate duplicates Z: 12 15.561 1.900 0.988 0.609 0.818 0.636 CA 1.369 9 residues pruned to eliminate duplicates Z: 11 15.654 1.740 0.820 0.905 1.000 0.400 CA 1.112 11 residues pruned to eliminate duplicates Z: 12 19.680 1.891 0.477 0.914 1.000 0.909 CA 1.503 12 residues pruned to eliminate duplicates Z: 9 8.413 1.797 0.256 0.785 0.750 0.375 CA 1.368 9 residues pruned to eliminate duplicates Z: 17 19.781 1.856 0.555 0.902 0.938 0.750 CA 1.304 17 residues pruned to eliminate duplicates Z: 18 38.651 2.019 1.355 0.954 1.000 0.706 CB 1.356 18 residues pruned to eliminate duplicates Z: 9 13.432 1.822 0.674 0.884 0.875 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 19 30.121 2.033 1.014 0.907 1.000 0.556 CB 1.232 21 residues pruned to eliminate duplicates Z: 6 2.180 1.665 -0.162 0.772 0.800 0.800 CB 0.687 Z: 15 13.442 1.675 0.763 0.756 0.786 0.643 CA 1.232 15 residues pruned to eliminate duplicates Z: 18 34.892 2.026 1.301 0.928 1.000 0.412 CB 1.271 18 residues pruned to eliminate duplicates Z: 21 26.348 1.989 0.924 0.897 1.000 0.650 CB 1.102 20 residues pruned to eliminate duplicates Z: 12 15.481 2.009 0.680 0.909 0.909 0.455 CB 1.080 12 residues pruned to eliminate duplicates Z: 18 27.355 1.949 0.567 0.929 1.000 0.647 CA 1.521 18 residues pruned to eliminate duplicates Z: 21 12.996 1.772 0.354 0.788 0.950 0.600 CB 0.990 21 residues pruned to eliminate duplicates Z: 19 27.092 1.933 0.957 0.893 0.944 0.389 CB 1.283 19 residues pruned to eliminate duplicates Z: 18 23.536 1.923 0.742 0.933 0.882 0.588 CA 1.348 18 residues pruned to eliminate duplicates Z: 10 16.401 1.807 0.664 0.805 1.000 0.444 CA 1.394 10 residues pruned to eliminate duplicates Z: 10 4.551 1.750 0.235 0.269 1.000 0.556 CA 0.913 8 residues pruned to eliminate duplicates 6 1.529 1.245 0.018 0.406 1.000 0.600 CB 0.596 ? Z: 19 24.347 1.882 0.682 0.909 1.000 0.611 CA 1.287 19 residues pruned to eliminate duplicates Z: 6 3.761 1.297 0.419 0.598 1.000 0.800 N 0.832 6 1.283 1.564 -0.194 0.360 0.600 0.600 N 0.882 ? Z: 25 28.081 1.905 0.855 0.838 0.958 0.625 CA 1.265 25 residues pruned to eliminate duplicates Z: 6 5.714 1.727 0.617 0.733 0.800 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 28 26.999 1.964 0.763 0.667 0.926 0.630 CA 1.388 30 residues pruned to eliminate duplicates Z: 6 2.388 1.462 0.211 0.300 0.800 0.800 CA 0.942 Z: 16 19.648 1.871 0.879 0.896 0.867 0.600 CB 1.192 16 residues pruned to eliminate duplicates Z: 42 33.671 1.883 0.992 0.719 0.927 0.561 CB 1.241 35 residues pruned to eliminate duplicates Z: 6 6.287 1.662 0.507 0.437 1.000 0.800 CB 1.198 Z: 10 18.827 1.875 1.051 0.871 0.889 0.667 CA 1.339 10 residues pruned to eliminate duplicates Z: 7 3.786 1.577 0.298 0.272 0.833 0.500 CB 1.173 5 residues pruned to eliminate duplicates Z: 21 23.565 2.004 0.893 0.901 1.000 0.600 CB 0.991 21 residues pruned to eliminate duplicates Z: 12 20.458 1.983 0.816 0.913 1.000 1.000 CB 1.212 12 residues pruned to eliminate duplicates Z: 19 23.063 1.935 0.714 0.930 1.000 0.667 CB 1.146 19 residues pruned to eliminate duplicates Z: 7 3.538 1.794 0.774 0.311 0.500 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 19 26.101 1.937 0.903 0.914 1.000 0.944 CB 1.180 19 residues pruned to eliminate duplicates Z: 19 23.841 1.990 0.578 0.944 1.000 1.000 CB 1.239 19 residues pruned to eliminate duplicates Z: 30 18.841 1.808 0.606 0.594 0.862 0.621 CA 1.278 30 residues pruned to eliminate duplicates Z: 7 10.068 2.009 0.109 0.666 1.000 0.833 CA 1.583 7 residues pruned to eliminate duplicates Z: 8 2.008 1.522 0.316 0.071 0.714 0.286 C 0.928 Z: 20 22.416 1.793 0.618 0.912 1.000 0.632 CA 1.256 20 residues pruned to eliminate duplicates Z: 20 20.058 1.850 0.896 0.605 0.895 0.526 CB 1.327 16 residues pruned to eliminate duplicates Z: 22 12.708 1.762 0.521 0.792 0.857 0.571 CB 0.934 22 residues pruned to eliminate duplicates Z: 15 17.261 1.831 0.705 0.653 0.929 0.429 CA 1.381 13 residues pruned to eliminate duplicates Z: 12 20.978 1.847 0.983 0.860 1.000 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 21 29.171 2.028 0.884 0.834 1.000 0.900 CB 1.280 21 residues pruned to eliminate duplicates Z: 25 30.833 1.941 0.855 0.889 1.000 0.833 CA 1.258 25 residues pruned to eliminate duplicates Z: 23 25.905 1.888 0.993 0.897 0.955 0.545 CB 1.101 23 residues pruned to eliminate duplicates Z: 24 17.569 1.778 0.627 0.666 0.826 0.565 CB 1.315 24 residues pruned to eliminate duplicates Z: 11 16.551 1.838 0.782 0.834 1.000 0.400 CA 1.198 11 residues pruned to eliminate duplicates Z: 22 25.388 1.978 0.805 0.905 0.952 0.857 CB 1.159 22 residues pruned to eliminate duplicates Z: 14 23.439 2.066 0.523 0.859 1.000 0.846 CB 1.520 14 residues pruned to eliminate duplicates Z: 30 32.361 1.985 0.881 0.751 0.966 0.586 CB 1.333 30 residues pruned to eliminate duplicates Z: 12 16.334 1.704 0.771 0.854 0.909 0.727 CA 1.326 12 residues pruned to eliminate duplicates Z: 30 18.402 1.838 0.684 0.640 0.793 0.586 CB 1.220 29 residues pruned to eliminate duplicates Z: 39 31.693 1.929 0.686 0.681 0.974 0.684 CB 1.375 42 residues pruned to eliminate duplicates Z: 9 11.548 1.819 0.485 0.851 1.000 0.875 CB 1.118 11 residues pruned to eliminate duplicates Z: 19 16.797 1.878 0.408 0.772 1.000 0.722 CB 1.178 19 residues pruned to eliminate duplicates Z: 8 5.757 1.623 0.623 0.326 0.857 0.571 CB 1.167 7 residues pruned to eliminate duplicates Z: 41 24.301 1.893 0.669 0.674 0.850 0.450 CB 1.219 41 residues pruned to eliminate duplicates Z: 8 7.236 1.624 0.587 0.602 0.857 0.571 CA 1.123 8 residues pruned to eliminate duplicates Z: 24 36.341 1.956 0.970 0.942 1.000 0.826 CB 1.365 25 residues pruned to eliminate duplicates Z: 18 20.772 1.779 0.991 0.878 1.000 0.588 CB 1.032 18 residues pruned to eliminate duplicates Z: 7 4.021 1.743 0.418 0.124 0.833 0.500 CB 1.278 7 residues pruned to eliminate duplicates Z: 8 3.101 1.612 0.278 0.301 0.714 0.571 CA 0.994 4 residues pruned to eliminate duplicates Z: 22 23.625 1.865 0.724 0.787 1.000 0.524 CB 1.246 22 residues pruned to eliminate duplicates Z: 6 2.961 1.319 0.253 0.468 1.000 0.600 N 0.828 Z: 9 5.769 1.544 0.360 0.430 0.875 0.625 CB 1.193 10 residues pruned to eliminate duplicates Z: 22 23.121 1.874 0.720 0.884 0.857 0.762 CA 1.320 22 residues pruned to eliminate duplicates Z: 15 14.840 1.834 0.594 0.772 0.786 0.786 CB 1.358 15 residues pruned to eliminate duplicates Z: 8 3.054 1.457 1.235 0.203 0.571 0.571 CB 0.883 Z: 19 13.053 1.857 0.171 0.876 0.944 0.667 CB 1.089 19 residues pruned to eliminate duplicates Z: 19 22.397 1.907 0.885 0.872 1.000 0.778 CB 1.070 19 residues pruned to eliminate duplicates Z: 9 5.004 1.698 0.524 0.464 0.750 0.500 CB 0.946 9 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 20 B: 31 C: 29 D: 99 E: 24 F: 6 CC for partial structure against native data = 43.66 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.796, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.813, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.829, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.831, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.835, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.836, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1397 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 17.996 2.119 0.354 0.866 0.846 0.692 CA 1.506 B: 22 41.748 2.248 1.098 0.880 1.000 0.714 CA 1.400 C: 26 44.888 2.128 0.987 0.894 1.000 0.760 CA 1.523 D: 23 29.628 2.213 0.749 0.834 0.955 0.818 CA 1.282 23 residues pruned to eliminate duplicates E: 21 28.142 2.114 0.740 0.936 0.900 0.850 CA 1.324 F: 20 25.430 2.099 0.427 0.880 1.000 0.737 CA 1.411 13 residues pruned to eliminate duplicates G: 26 40.826 2.098 0.972 0.886 0.960 0.480 CA 1.484 26 residues pruned to eliminate duplicates H: 9 25.953 2.302 0.985 0.894 0.875 0.750 CA 1.646 I: 21 34.489 2.122 0.879 0.915 0.950 0.750 CA 1.439 21 residues pruned to eliminate duplicates J: 21 43.861 2.302 1.037 0.913 1.000 0.700 CA 1.480 22 residues pruned to eliminate duplicates K: 9 23.853 2.278 1.072 0.878 1.000 0.750 CA 1.296 9 residues pruned to eliminate duplicates L: 15 26.529 1.918 1.095 0.760 0.929 0.429 CA 1.508 M: 19 31.285 2.207 0.705 0.958 1.000 0.944 CA 1.344 20 residues pruned to eliminate duplicates N: 22 38.088 2.271 0.895 0.912 0.952 0.619 CA 1.437 22 residues pruned to eliminate duplicates O: 15 32.657 2.113 0.960 0.908 1.000 0.643 CB 1.497 P: 14 22.633 2.147 0.489 0.928 0.846 0.769 CA 1.625 14 residues pruned to eliminate duplicates Q: 20 32.914 2.168 0.603 0.919 1.000 0.842 CB 1.531 20 residues pruned to eliminate duplicates R: 13 21.207 2.203 0.516 0.922 0.833 0.833 CA 1.547 13 residues pruned to eliminate duplicates S: 18 25.587 2.205 0.387 0.939 1.000 0.941 CA 1.410 T: 11 26.628 2.039 1.062 0.895 1.000 0.900 CA 1.435 9 residues pruned to eliminate duplicates U: 25 45.922 2.277 0.957 0.937 0.958 0.583 CA 1.527 V: 21 36.553 2.237 0.922 0.925 0.950 0.600 CA 1.404 21 residues pruned to eliminate duplicates W: 14 27.368 2.260 0.582 0.915 1.000 0.769 CA 1.501 14 residues pruned to eliminate duplicates X: 10 28.885 2.185 0.988 0.899 1.000 0.444 CB 1.584 11 residues pruned to eliminate duplicates Y: 32 51.767 2.213 0.975 0.927 1.000 0.774 CA 1.491 25 residues pruned to eliminate duplicates Z: 11 26.841 2.137 0.818 0.886 1.000 0.900 CA 1.577 10 residues pruned to eliminate duplicates Z: 26 47.746 2.184 1.041 0.937 1.000 0.560 CA 1.491 26 residues pruned to eliminate duplicates Z: 21 40.530 2.136 1.221 0.928 0.950 0.850 CA 1.408 21 residues pruned to eliminate duplicates Z: 23 38.600 2.257 0.997 0.891 0.955 0.727 CA 1.376 21 residues pruned to eliminate duplicates Z: 19 43.881 2.259 1.173 0.932 1.000 0.556 CA 1.471 19 residues pruned to eliminate duplicates Z: 23 54.102 2.274 1.320 0.929 0.955 0.500 CA 1.602 23 residues pruned to eliminate duplicates Z: 31 55.801 2.267 1.014 0.931 0.967 0.800 CA 1.613 35 residues pruned to eliminate duplicates Z: 18 26.349 2.173 0.452 0.917 1.000 0.941 CA 1.429 18 residues pruned to eliminate duplicates Z: 25 39.541 2.208 0.874 0.922 0.958 0.750 CA 1.432 25 residues pruned to eliminate duplicates Z: 25 41.965 2.191 0.893 0.895 1.000 0.708 CA 1.481 25 residues pruned to eliminate duplicates Z: 32 47.723 2.193 0.846 0.923 0.968 0.677 CA 1.538 32 residues pruned to eliminate duplicates Z: 26 36.220 2.130 0.853 0.888 0.960 0.640 CA 1.377 26 residues pruned to eliminate duplicates Z: 22 44.103 2.271 1.000 0.932 1.000 0.714 CA 1.480 22 residues pruned to eliminate duplicates Z: 11 26.074 2.131 0.884 0.880 1.000 0.800 CA 1.488 11 residues pruned to eliminate duplicates Z: 14 23.568 2.134 0.692 0.877 0.846 0.615 CA 1.553 14 residues pruned to eliminate duplicates Z: 25 48.359 2.217 1.163 0.929 0.958 0.583 CA 1.504 25 residues pruned to eliminate duplicates Z: 81 66.085 2.181 0.851 0.768 0.963 0.688 CA 1.499 77 residues pruned to eliminate duplicates Z: 15 23.155 2.023 0.708 0.812 1.000 0.714 CA 1.366 15 residues pruned to eliminate duplicates Z: 20 42.249 2.187 1.241 0.942 1.000 0.579 CA 1.371 20 residues pruned to eliminate duplicates Z: 32 35.665 2.168 0.592 0.910 1.000 0.742 CA 1.316 31 residues pruned to eliminate duplicates Z: 15 35.097 2.327 0.806 0.910 1.000 0.714 CA 1.583 15 residues pruned to eliminate duplicates Z: 26 39.878 2.153 1.136 0.917 0.920 0.640 CA 1.330 26 residues pruned to eliminate duplicates Z: 11 22.545 2.106 0.629 0.899 1.000 0.700 CA 1.485 11 residues pruned to eliminate duplicates Z: 20 33.642 2.217 0.783 0.929 0.947 0.737 CA 1.443 20 residues pruned to eliminate duplicates Z: 22 39.397 2.225 1.018 0.882 1.000 0.762 CA 1.386 22 residues pruned to eliminate duplicates Z: 12 24.883 2.118 1.062 0.826 0.909 0.727 CA 1.426 12 residues pruned to eliminate duplicates Z: 16 25.672 1.997 0.831 0.873 0.933 0.733 CA 1.415 15 residues pruned to eliminate duplicates Z: 25 36.484 2.143 0.836 0.913 0.875 0.625 CA 1.531 25 residues pruned to eliminate duplicates Z: 10 28.521 2.300 0.818 0.903 1.000 0.667 CA 1.621 10 residues pruned to eliminate duplicates Z: 13 24.198 2.081 0.836 0.802 0.917 0.500 CA 1.532 13 residues pruned to eliminate duplicates Z: 25 39.721 2.195 0.864 0.900 0.958 0.667 CA 1.477 25 residues pruned to eliminate duplicates Z: 25 42.708 2.181 0.862 0.895 1.000 0.583 CA 1.539 25 residues pruned to eliminate duplicates Z: 20 44.314 2.253 1.074 0.950 0.947 0.421 CA 1.584 20 residues pruned to eliminate duplicates Z: 19 32.642 2.239 0.712 0.876 0.944 0.722 CA 1.544 19 residues pruned to eliminate duplicates Z: 23 38.182 2.258 0.815 0.921 0.955 0.682 CA 1.464 23 residues pruned to eliminate duplicates Z: 13 21.837 1.980 0.702 0.845 0.917 0.667 CA 1.517 13 residues pruned to eliminate duplicates Z: 21 38.577 2.111 1.178 0.942 0.950 0.650 CA 1.370 21 residues pruned to eliminate duplicates Z: 25 37.940 2.223 0.806 0.888 0.958 0.750 CA 1.450 25 residues pruned to eliminate duplicates Z: 24 50.584 2.278 1.090 0.952 1.000 0.696 CA 1.526 24 residues pruned to eliminate duplicates Z: 24 39.444 2.226 0.763 0.931 0.957 0.696 CA 1.532 24 residues pruned to eliminate duplicates Z: 19 40.066 2.187 1.152 0.883 1.000 0.611 CA 1.451 19 residues pruned to eliminate duplicates Z: 11 24.541 2.138 0.787 0.892 1.000 0.900 CA 1.459 11 residues pruned to eliminate duplicates Z: 21 40.552 2.291 0.964 0.891 1.000 0.800 CA 1.449 21 residues pruned to eliminate duplicates Z: 26 47.962 2.258 1.030 0.944 0.960 0.720 CB 1.510 26 residues pruned to eliminate duplicates Z: 19 43.588 2.224 1.201 0.894 1.000 0.611 CA 1.505 20 residues pruned to eliminate duplicates Z: 24 26.966 1.996 0.730 0.790 0.957 0.652 CA 1.319 Z: 23 28.729 1.978 0.822 0.821 0.955 0.773 CA 1.348 22 residues pruned to eliminate duplicates Z: 22 39.606 2.247 1.110 0.909 1.000 0.714 CA 1.294 22 residues pruned to eliminate duplicates Z: 15 25.665 2.062 0.824 0.847 0.929 0.786 CA 1.458 15 residues pruned to eliminate duplicates Z: 15 34.057 2.085 1.077 0.902 1.000 0.714 CB 1.499 15 residues pruned to eliminate duplicates Z: 19 22.794 2.116 0.638 0.860 0.889 0.778 CA 1.282 19 residues pruned to eliminate duplicates Z: 21 29.959 2.097 0.881 0.953 0.950 0.850 CA 1.231 20 residues pruned to eliminate duplicates Z: 31 48.749 2.124 0.924 0.944 0.967 0.667 CB 1.560 31 residues pruned to eliminate duplicates Z: 18 31.703 2.218 0.866 0.929 0.882 0.294 CA 1.473 18 residues pruned to eliminate duplicates Z: 20 41.685 2.191 1.158 0.943 1.000 0.895 CA 1.401 20 residues pruned to eliminate duplicates Z: 15 38.761 2.228 1.226 0.932 1.000 0.643 CA 1.458 15 residues pruned to eliminate duplicates Z: 13 32.694 2.268 0.805 0.940 1.000 0.667 CA 1.600 13 residues pruned to eliminate duplicates Z: 18 28.799 2.240 0.693 0.917 0.882 0.765 CA 1.472 18 residues pruned to eliminate duplicates Z: 18 25.726 2.239 0.439 0.924 0.941 0.706 CA 1.446 18 residues pruned to eliminate duplicates Z: 23 31.584 2.200 0.801 0.874 0.955 0.773 CA 1.295 23 residues pruned to eliminate duplicates Z: 18 37.347 2.233 0.915 0.927 0.941 0.471 CA 1.578 18 residues pruned to eliminate duplicates Z: 23 26.571 1.977 0.729 0.798 1.000 0.773 CA 1.278 23 residues pruned to eliminate duplicates Z: 13 24.533 2.027 0.828 0.799 1.000 0.583 CA 1.471 13 residues pruned to eliminate duplicates Z: 21 33.165 2.251 0.768 0.882 1.000 0.750 CA 1.349 21 residues pruned to eliminate duplicates Z: 11 24.586 2.180 0.789 0.914 1.000 0.600 CA 1.410 11 residues pruned to eliminate duplicates Z: 20 31.355 2.102 0.857 0.884 0.895 0.263 CA 1.488 20 residues pruned to eliminate duplicates Z: 19 35.857 2.129 0.899 0.947 0.944 0.278 CA 1.529 19 residues pruned to eliminate duplicates Z: 19 30.520 2.156 0.704 0.913 0.889 0.333 CB 1.559 19 residues pruned to eliminate duplicates Z: 20 31.344 2.135 0.905 0.913 0.947 0.842 CA 1.321 20 residues pruned to eliminate duplicates Z: 16 27.800 2.135 0.771 0.750 1.000 0.600 CA 1.519 16 residues pruned to eliminate duplicates Z: 19 47.702 2.269 1.285 0.958 1.000 0.556 CA 1.488 19 residues pruned to eliminate duplicates Z: 23 33.639 1.993 0.868 0.844 1.000 0.682 CB 1.433 23 residues pruned to eliminate duplicates Z: 18 36.488 2.228 1.001 0.917 0.882 0.235 CB 1.588 18 residues pruned to eliminate duplicates Z: 19 48.082 2.271 1.199 0.949 1.000 0.667 CA 1.566 19 residues pruned to eliminate duplicates Z: 20 27.663 2.126 0.618 0.797 0.947 0.579 CA 1.502 20 residues pruned to eliminate duplicates Z: 16 34.210 2.009 1.085 0.931 1.000 0.533 CB 1.473 16 residues pruned to eliminate duplicates Z: 19 29.817 2.168 0.541 0.907 1.000 0.778 CA 1.495 19 residues pruned to eliminate duplicates Z: 20 27.082 2.129 0.737 0.813 0.947 0.632 CA 1.351 20 residues pruned to eliminate duplicates Z: 21 35.255 2.161 1.035 0.910 0.900 0.650 CA 1.412 21 residues pruned to eliminate duplicates Z: 48 47.241 2.206 0.686 0.770 1.000 0.766 CA 1.459 48 residues pruned to eliminate duplicates Z: 19 38.138 2.161 1.158 0.925 0.944 0.333 CB 1.432 19 residues pruned to eliminate duplicates Z: 21 33.623 2.199 0.790 0.935 1.000 0.800 CA 1.331 22 residues pruned to eliminate duplicates Z: 13 19.001 1.947 0.798 0.782 0.917 0.667 CA 1.333 13 residues pruned to eliminate duplicates Z: 11 16.512 1.951 0.397 0.873 1.000 0.800 CB 1.395 11 residues pruned to eliminate duplicates Z: 22 32.733 2.089 0.963 0.835 0.905 0.571 CA 1.442 23 residues pruned to eliminate duplicates Z: 31 51.436 2.276 0.929 0.920 1.000 0.667 CA 1.507 31 residues pruned to eliminate duplicates Z: 26 25.702 1.894 0.667 0.834 0.960 0.760 CA 1.271 26 residues pruned to eliminate duplicates Z: 22 40.166 2.257 0.904 0.927 1.000 0.905 CA 1.429 22 residues pruned to eliminate duplicates Z: 26 31.014 2.126 0.543 0.894 0.920 0.760 CA 1.474 26 residues pruned to eliminate duplicates Z: 25 32.689 2.189 0.551 0.897 1.000 0.708 CA 1.407 25 residues pruned to eliminate duplicates Z: 20 27.300 2.120 0.613 0.868 0.895 0.684 CA 1.496 20 residues pruned to eliminate duplicates Z: 18 36.217 2.192 1.103 0.949 0.941 0.471 CA 1.398 18 residues pruned to eliminate duplicates Z: 25 39.257 2.203 0.797 0.896 1.000 0.667 CA 1.451 25 residues pruned to eliminate duplicates Z: 10 18.142 2.184 0.810 0.796 0.889 0.444 CA 1.329 10 residues pruned to eliminate duplicates Z: 15 34.650 2.183 1.073 0.906 0.929 0.786 CB 1.567 16 residues pruned to eliminate duplicates Z: 22 20.509 1.979 0.535 0.818 0.857 0.476 CB 1.304 22 residues pruned to eliminate duplicates Z: 7 11.097 1.981 1.083 0.790 0.833 0.667 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 5.741 2.041 0.259 0.339 0.800 0.800 CB 1.488 Z: 63 57.662 2.237 0.770 0.734 1.000 0.694 CA 1.499 63 residues pruned to eliminate duplicates Z: 173 92.259 2.179 0.875 0.717 0.930 0.593 CA 1.521 170 residues pruned to eliminate duplicates Z: 18 33.939 2.246 0.724 0.934 1.000 0.941 CA 1.483 18 residues pruned to eliminate duplicates Z: 10 16.916 2.069 0.753 0.905 0.889 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 17 27.419 2.265 0.510 0.929 0.938 0.938 CA 1.496 17 residues pruned to eliminate duplicates Z: 13 28.013 2.205 0.775 0.921 1.000 0.417 CB 1.454 13 residues pruned to eliminate duplicates Z: 30 46.972 2.276 0.769 0.941 0.966 0.690 CA 1.558 30 residues pruned to eliminate duplicates Z: 18 28.105 2.269 0.594 0.930 0.941 0.882 CA 1.401 18 residues pruned to eliminate duplicates Z: 18 31.857 2.253 0.563 0.932 1.000 0.647 CA 1.533 18 residues pruned to eliminate duplicates Z: 32 49.921 2.203 0.921 0.926 0.935 0.645 CA 1.589 32 residues pruned to eliminate duplicates Z: 14 11.485 1.787 0.117 0.829 0.923 0.692 CA 1.301 14 residues pruned to eliminate duplicates Z: 26 40.014 2.111 0.836 0.902 1.000 0.360 CA 1.473 26 residues pruned to eliminate duplicates Z: 12 21.193 2.166 0.607 0.841 1.000 0.455 CA 1.369 12 residues pruned to eliminate duplicates Z: 23 30.479 2.081 0.841 0.818 0.955 0.682 CA 1.348 23 residues pruned to eliminate duplicates Z: 18 32.662 2.224 0.929 0.952 1.000 0.941 CA 1.272 19 residues pruned to eliminate duplicates Z: 17 32.429 2.162 0.992 0.922 1.000 0.938 CA 1.324 17 residues pruned to eliminate duplicates Z: 14 30.994 2.164 1.028 0.898 1.000 0.923 CA 1.401 14 residues pruned to eliminate duplicates Z: 18 28.839 1.985 0.986 0.895 0.882 0.588 CB 1.441 18 residues pruned to eliminate duplicates Z: 19 34.402 2.199 0.838 0.931 1.000 0.833 CA 1.401 19 residues pruned to eliminate duplicates Z: 24 39.101 2.225 0.972 0.893 0.957 0.652 CA 1.394 24 residues pruned to eliminate duplicates Z: 25 31.217 2.170 0.599 0.919 0.958 0.792 CA 1.350 24 residues pruned to eliminate duplicates Z: 8 6.315 1.781 0.201 0.793 1.000 0.571 CA 0.863 8 residues pruned to eliminate duplicates Z: 19 21.544 2.098 0.375 0.925 1.000 0.944 CA 1.235 19 residues pruned to eliminate duplicates Z: 8 7.738 1.789 0.180 0.879 0.857 0.714 CA 1.171 8 residues pruned to eliminate duplicates Z: 183 102.885 2.208 0.946 0.771 0.945 0.610 CA 1.477 183 residues pruned to eliminate duplicates Z: 18 30.538 2.170 0.673 0.936 1.000 0.529 CA 1.421 18 residues pruned to eliminate duplicates Z: 16 29.951 2.203 0.691 0.906 1.000 0.800 CA 1.477 16 residues pruned to eliminate duplicates Z: 25 28.507 2.174 0.573 0.884 0.958 0.750 CA 1.282 25 residues pruned to eliminate duplicates Z: 65 49.373 2.141 0.719 0.701 0.984 0.688 CA 1.419 65 residues pruned to eliminate duplicates Z: 25 34.732 2.173 0.740 0.928 1.000 0.792 CA 1.313 25 residues pruned to eliminate duplicates Z: 25 36.533 2.186 0.774 0.906 0.958 0.792 CA 1.427 25 residues pruned to eliminate duplicates Z: 12 10.039 1.860 0.077 0.852 0.909 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 25 34.755 2.150 0.776 0.925 1.000 0.750 CA 1.303 25 residues pruned to eliminate duplicates Z: 11 20.987 2.135 0.954 0.778 0.900 0.800 CA 1.384 11 residues pruned to eliminate duplicates Z: 25 38.686 2.154 0.908 0.931 0.958 0.542 CA 1.401 25 residues pruned to eliminate duplicates Z: 17 28.888 2.150 0.864 0.932 0.938 0.812 CA 1.342 17 residues pruned to eliminate duplicates Z: 20 28.291 2.110 0.673 0.935 1.000 0.895 CA 1.281 20 residues pruned to eliminate duplicates Z: 26 34.648 2.137 0.856 0.900 0.960 0.800 CA 1.300 26 residues pruned to eliminate duplicates Z: 19 32.051 2.212 0.725 0.955 1.000 0.944 CA 1.361 19 residues pruned to eliminate duplicates Z: 31 58.647 2.254 1.126 0.935 0.967 0.400 CB 1.611 31 residues pruned to eliminate duplicates Z: 52 50.569 2.267 0.827 0.790 0.961 0.765 CA 1.379 52 residues pruned to eliminate duplicates Z: 22 29.685 2.045 0.719 0.815 0.952 0.619 CA 1.472 22 residues pruned to eliminate duplicates Z: 15 33.746 2.186 0.991 0.915 1.000 0.571 CA 1.465 15 residues pruned to eliminate duplicates Z: 24 27.626 1.998 0.721 0.788 1.000 0.739 CA 1.301 24 residues pruned to eliminate duplicates Z: 22 37.335 2.259 1.053 0.922 0.952 0.762 CA 1.297 22 residues pruned to eliminate duplicates Z: 20 34.618 2.228 0.727 0.929 1.000 0.684 CA 1.444 20 residues pruned to eliminate duplicates Z: 23 45.123 2.269 1.070 0.949 0.955 0.591 CA 1.481 23 residues pruned to eliminate duplicates Z: 30 56.081 2.261 1.155 0.946 0.966 0.483 CB 1.531 30 residues pruned to eliminate duplicates Z: 66 52.749 2.149 0.830 0.683 0.954 0.508 CA 1.474 66 residues pruned to eliminate duplicates Z: 7 2.284 1.372 -0.109 0.354 0.833 0.500 CB 1.072 Z: 31 51.460 2.220 1.173 0.916 0.967 0.333 CB 1.423 31 residues pruned to eliminate duplicates Z: 19 22.890 2.143 0.351 0.908 0.944 0.833 CA 1.401 19 residues pruned to eliminate duplicates Z: 10 11.895 1.942 0.829 0.804 0.889 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 20 43.397 2.185 1.360 0.935 0.895 0.684 CA 1.503 20 residues pruned to eliminate duplicates Z: 22 39.002 2.241 0.939 0.921 1.000 0.714 CA 1.379 22 residues pruned to eliminate duplicates Z: 79 58.002 2.136 0.853 0.689 0.923 0.500 CA 1.511 79 residues pruned to eliminate duplicates Z: 31 39.253 2.078 0.894 0.934 0.900 0.600 CB 1.411 31 residues pruned to eliminate duplicates Z: 15 24.375 2.198 0.835 0.892 0.786 0.500 CB 1.477 15 residues pruned to eliminate duplicates Z: 15 21.490 2.057 0.539 0.903 0.929 0.357 CB 1.393 15 residues pruned to eliminate duplicates Z: 32 49.166 2.188 0.945 0.932 0.935 0.677 CA 1.549 32 residues pruned to eliminate duplicates Z: 32 55.177 2.179 1.165 0.915 1.000 0.516 CA 1.484 32 residues pruned to eliminate duplicates Z: 25 43.406 2.141 0.933 0.898 1.000 0.333 CA 1.532 25 residues pruned to eliminate duplicates Z: 25 41.480 2.143 1.037 0.885 0.958 0.708 CA 1.461 25 residues pruned to eliminate duplicates Z: 50 50.805 2.207 0.835 0.768 0.939 0.633 CA 1.505 50 residues pruned to eliminate duplicates Z: 36 36.654 2.165 0.826 0.664 0.943 0.686 CA 1.428 36 residues pruned to eliminate duplicates Z: 22 25.749 2.108 0.911 0.869 0.810 0.571 CB 1.259 22 residues pruned to eliminate duplicates Z: 20 41.125 2.198 1.120 0.913 1.000 0.684 CA 1.433 20 residues pruned to eliminate duplicates Z: 26 35.298 2.105 0.788 0.905 0.960 0.720 CA 1.390 26 residues pruned to eliminate duplicates Z: 11 20.710 2.104 0.760 0.833 0.800 0.300 CB 1.659 11 residues pruned to eliminate duplicates Z: 26 26.441 2.045 0.498 0.702 0.920 0.880 CA 1.562 26 residues pruned to eliminate duplicates Z: 25 42.913 2.173 0.986 0.895 1.000 0.542 CA 1.455 26 residues pruned to eliminate duplicates Z: 63 68.751 2.245 1.030 0.815 0.968 0.661 CA 1.506 64 residues pruned to eliminate duplicates Z: 19 17.297 2.104 0.486 0.663 0.833 0.611 CA 1.345 19 residues pruned to eliminate duplicates Z: 26 33.847 2.114 0.764 0.883 0.960 0.520 CA 1.367 26 residues pruned to eliminate duplicates Z: 8 7.637 1.691 1.065 0.685 0.857 0.571 CB 0.814 8 residues pruned to eliminate duplicates Z: 24 28.156 1.977 0.849 0.771 0.957 0.565 CA 1.321 24 residues pruned to eliminate duplicates Z: 58 50.695 2.228 0.708 0.743 0.965 0.754 CA 1.471 58 residues pruned to eliminate duplicates Z: 8 19.362 2.180 1.224 0.868 1.000 0.571 CB 1.103 8 residues pruned to eliminate duplicates Z: 10 23.431 2.091 0.931 0.879 1.000 0.778 CB 1.403 10 residues pruned to eliminate duplicates Z: 22 40.507 2.204 1.076 0.911 1.000 0.857 CA 1.369 22 residues pruned to eliminate duplicates Z: 12 19.259 2.110 0.600 0.863 1.000 0.909 CA 1.262 12 residues pruned to eliminate duplicates Z: 20 24.954 2.102 0.544 0.925 1.000 0.842 CA 1.237 20 residues pruned to eliminate duplicates Z: 46 48.345 2.174 0.973 0.745 0.978 0.800 CA 1.381 46 residues pruned to eliminate duplicates Z: 19 36.635 2.175 0.874 0.918 1.000 0.611 CA 1.495 19 residues pruned to eliminate duplicates Z: 25 31.254 2.178 0.625 0.892 0.958 0.875 CA 1.350 25 residues pruned to eliminate duplicates Z: 64 51.604 2.203 0.726 0.730 0.968 0.635 CA 1.436 64 residues pruned to eliminate duplicates Z: 35 52.146 2.259 0.969 0.809 0.971 0.588 CB 1.583 35 residues pruned to eliminate duplicates Z: 46 53.744 2.238 0.883 0.783 1.000 0.733 CA 1.481 46 residues pruned to eliminate duplicates Z: 19 27.788 2.159 0.854 0.852 0.944 0.833 CA 1.281 19 residues pruned to eliminate duplicates Z: 16 24.949 1.990 0.890 0.835 1.000 0.400 CB 1.283 16 residues pruned to eliminate duplicates Z: 23 27.683 2.007 0.809 0.816 0.864 0.455 CB 1.431 23 residues pruned to eliminate duplicates Z: 7 7.960 1.621 0.522 0.812 1.000 1.000 CA 1.004 7 residues pruned to eliminate duplicates Z: 31 38.804 2.144 0.986 0.725 0.900 0.667 CA 1.509 31 residues pruned to eliminate duplicates Z: 25 41.991 2.194 0.945 0.899 1.000 0.583 CA 1.436 25 residues pruned to eliminate duplicates Z: 7 2.476 1.381 0.036 0.585 0.833 0.333 CB 0.782 Z: 19 32.285 2.195 0.812 0.924 0.944 0.833 CA 1.422 19 residues pruned to eliminate duplicates Z: 31 53.877 2.228 0.989 0.940 1.000 0.500 CB 1.541 31 residues pruned to eliminate duplicates Z: 34 33.343 2.026 0.861 0.767 0.939 0.545 CA 1.293 31 residues pruned to eliminate duplicates Z: 16 31.327 2.293 0.792 0.873 1.000 0.933 CA 1.434 16 residues pruned to eliminate duplicates Z: 24 37.310 2.201 0.772 0.914 0.957 0.739 CA 1.475 24 residues pruned to eliminate duplicates Z: 32 53.521 2.176 1.290 0.913 0.935 0.548 CB 1.459 32 residues pruned to eliminate duplicates Z: 9 7.145 1.689 0.397 0.460 0.875 0.625 CB 1.275 7 residues pruned to eliminate duplicates Z: 21 17.841 2.029 0.561 0.520 0.850 0.550 CA 1.453 21 residues pruned to eliminate duplicates Z: 10 11.439 1.899 0.374 0.723 1.000 0.667 CA 1.195 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 36.580 2.111 1.018 0.917 0.950 0.700 CA 1.426 21 residues pruned to eliminate duplicates Z: 20 39.946 2.219 1.148 0.941 0.947 0.789 CA 1.408 20 residues pruned to eliminate duplicates Z: 84 64.050 2.196 0.865 0.742 0.964 0.711 CA 1.434 84 residues pruned to eliminate duplicates Z: 20 38.570 2.183 1.240 0.863 0.895 0.632 CA 1.484 20 residues pruned to eliminate duplicates Z: 81 66.696 2.186 0.870 0.766 0.950 0.538 CA 1.516 81 residues pruned to eliminate duplicates Z: 21 42.461 2.147 1.367 0.819 0.950 0.500 CA 1.490 21 residues pruned to eliminate duplicates Z: 19 46.775 2.248 1.373 0.910 0.944 0.556 CA 1.552 19 residues pruned to eliminate duplicates Z: 19 47.955 2.241 1.369 0.911 0.944 0.556 CA 1.598 19 residues pruned to eliminate duplicates Z: 21 44.920 2.192 1.410 0.850 0.900 0.600 CB 1.565 21 residues pruned to eliminate duplicates Z: 21 43.407 2.159 1.460 0.865 0.950 0.650 CB 1.409 21 residues pruned to eliminate duplicates Z: 18 54.455 2.331 1.462 0.957 1.000 0.647 CA 1.579 18 residues pruned to eliminate duplicates Z: 83 68.714 2.186 0.969 0.751 0.951 0.488 CA 1.482 83 residues pruned to eliminate duplicates Z: 21 38.071 2.163 1.235 0.851 0.900 0.600 CB 1.449 21 residues pruned to eliminate duplicates Z: 22 38.228 2.115 1.226 0.843 0.905 0.619 CA 1.458 22 residues pruned to eliminate duplicates Z: 21 35.476 2.125 1.264 0.815 0.900 0.400 CB 1.393 21 residues pruned to eliminate duplicates Z: 20 45.529 2.193 1.334 0.928 0.947 0.526 CA 1.508 20 residues pruned to eliminate duplicates Z: 81 67.744 2.188 0.944 0.752 0.950 0.550 CA 1.498 81 residues pruned to eliminate duplicates Z: 20 47.853 2.221 1.360 0.950 1.000 0.632 CA 1.445 20 residues pruned to eliminate duplicates Z: 17 31.332 2.137 0.976 0.869 1.000 0.875 CA 1.355 17 residues pruned to eliminate duplicates Z: 55 53.742 2.269 0.838 0.776 0.944 0.778 CA 1.455 55 residues pruned to eliminate duplicates Z: 19 33.041 1.999 1.189 0.738 1.000 0.611 CA 1.438 19 residues pruned to eliminate duplicates Z: 63 48.402 2.220 0.827 0.710 0.919 0.742 CA 1.362 71 residues pruned to eliminate duplicates Z: 58 57.627 2.242 0.860 0.805 0.965 0.754 CA 1.453 58 residues pruned to eliminate duplicates Z: 55 55.897 2.274 0.879 0.796 0.963 0.722 CA 1.426 55 residues pruned to eliminate duplicates Z: 21 33.227 2.245 0.862 0.912 0.950 0.800 CA 1.325 21 residues pruned to eliminate duplicates Z: 152 82.748 2.193 0.758 0.762 0.954 0.755 CA 1.451 152 residues pruned to eliminate duplicates Z: 20 32.924 2.176 0.876 0.811 0.947 0.579 CA 1.489 20 residues pruned to eliminate duplicates Z: 58 51.101 2.251 0.795 0.739 0.947 0.596 CA 1.427 58 residues pruned to eliminate duplicates Z: 159 91.060 2.207 0.845 0.734 0.956 0.722 CA 1.508 159 residues pruned to eliminate duplicates Z: 58 57.379 2.209 0.956 0.757 0.947 0.667 CA 1.477 58 residues pruned to eliminate duplicates Z: 45 60.189 2.294 1.071 0.778 0.977 0.659 CA 1.529 45 residues pruned to eliminate duplicates Z: 64 53.754 2.225 0.841 0.714 0.952 0.603 CA 1.430 64 residues pruned to eliminate duplicates Z: 57 55.152 2.264 0.842 0.758 0.946 0.714 CA 1.484 57 residues pruned to eliminate duplicates Z: 58 58.263 2.233 0.865 0.809 0.965 0.649 CA 1.467 58 residues pruned to eliminate duplicates Z: 172 89.066 2.210 0.768 0.724 0.953 0.632 CA 1.495 172 residues pruned to eliminate duplicates Z: 60 57.995 2.255 0.851 0.798 0.983 0.695 CA 1.417 60 residues pruned to eliminate duplicates Z: 29 46.908 2.275 0.894 0.877 1.000 0.750 CA 1.494 29 residues pruned to eliminate duplicates Z: 28 45.350 2.247 1.022 0.854 1.000 0.852 CA 1.419 28 residues pruned to eliminate duplicates Z: 56 61.780 2.274 1.015 0.812 0.945 0.727 CA 1.466 56 residues pruned to eliminate duplicates Z: 57 63.499 2.260 1.010 0.801 0.964 0.643 CA 1.489 57 residues pruned to eliminate duplicates Z: 27 50.924 2.219 1.363 0.842 0.923 0.615 CA 1.538 27 residues pruned to eliminate duplicates Z: 83 69.011 2.207 0.918 0.749 0.939 0.598 CA 1.534 83 residues pruned to eliminate duplicates Z: 86 67.803 2.206 0.834 0.742 0.965 0.635 CA 1.517 86 residues pruned to eliminate duplicates Z: 162 99.656 2.230 0.911 0.762 0.944 0.652 CA 1.547 162 residues pruned to eliminate duplicates Z: 27 23.007 2.114 0.400 0.658 0.885 0.769 CA 1.488 27 residues pruned to eliminate duplicates Z: 135 86.236 2.216 0.836 0.766 0.955 0.657 CA 1.514 135 residues pruned to eliminate duplicates Z: 150 86.516 2.206 0.854 0.765 0.926 0.718 CA 1.480 150 residues pruned to eliminate duplicates Z: 100 69.686 2.234 0.721 0.789 0.970 0.758 CA 1.457 100 residues pruned to eliminate duplicates Z: 59 48.600 2.161 0.897 0.698 0.879 0.552 CA 1.478 59 residues pruned to eliminate duplicates Z: 56 54.894 2.260 0.832 0.777 0.964 0.655 CA 1.452 56 residues pruned to eliminate duplicates Z: 48 50.855 2.158 0.975 0.784 0.957 0.660 CA 1.416 46 residues pruned to eliminate duplicates Z: 22 32.059 2.076 0.793 0.806 1.000 0.619 CA 1.438 22 residues pruned to eliminate duplicates Z: 36 38.192 2.200 0.733 0.669 0.914 0.657 CA 1.584 36 residues pruned to eliminate duplicates Z: 63 50.351 2.220 0.711 0.716 0.935 0.758 CA 1.479 58 residues pruned to eliminate duplicates Z: 22 26.936 2.083 0.763 0.766 0.952 0.571 CA 1.327 22 residues pruned to eliminate duplicates Z: 108 71.774 2.202 0.747 0.755 0.972 0.720 CA 1.479 108 residues pruned to eliminate duplicates Z: 20 28.959 2.100 0.827 0.789 1.000 0.737 CA 1.343 20 residues pruned to eliminate duplicates Z: 53 58.574 2.273 0.867 0.793 0.981 0.750 CA 1.509 53 residues pruned to eliminate duplicates Z: 101 72.281 2.231 0.756 0.794 0.960 0.760 CA 1.486 101 residues pruned to eliminate duplicates Z: 45 54.665 2.235 0.988 0.766 0.977 0.750 CA 1.499 45 residues pruned to eliminate duplicates Z: 41 52.522 2.249 1.078 0.767 0.975 0.700 CA 1.438 41 residues pruned to eliminate duplicates Z: 58 50.338 2.230 0.766 0.756 0.947 0.825 CA 1.423 58 residues pruned to eliminate duplicates Z: 50 50.211 2.215 0.900 0.781 0.959 0.735 CA 1.388 50 residues pruned to eliminate duplicates Z: 50 52.984 2.245 0.927 0.743 0.959 0.755 CA 1.468 50 residues pruned to eliminate duplicates Z: 53 48.976 2.128 0.932 0.732 0.942 0.635 CA 1.423 53 residues pruned to eliminate duplicates Z: 61 46.338 2.201 0.704 0.701 0.950 0.683 CA 1.398 61 residues pruned to eliminate duplicates Z: 57 47.951 2.206 0.742 0.758 0.964 0.732 CA 1.374 57 residues pruned to eliminate duplicates Z: 48 52.246 2.222 0.947 0.782 0.979 0.766 CA 1.404 48 residues pruned to eliminate duplicates Z: 52 48.572 2.223 0.863 0.689 0.941 0.745 CA 1.467 52 residues pruned to eliminate duplicates Z: 30 38.975 2.188 0.836 0.784 0.966 0.586 CA 1.454 30 residues pruned to eliminate duplicates Z: 57 50.181 2.217 0.817 0.791 0.946 0.804 CA 1.362 57 residues pruned to eliminate duplicates Z: 50 50.767 2.296 0.810 0.785 0.959 0.776 CA 1.416 50 residues pruned to eliminate duplicates Z: 57 51.003 2.265 0.755 0.759 0.964 0.804 CA 1.412 57 residues pruned to eliminate duplicates Z: 41 52.954 2.279 1.051 0.754 0.950 0.750 CA 1.503 41 residues pruned to eliminate duplicates Z: 21 28.368 2.077 0.813 0.812 1.000 0.700 CA 1.284 21 residues pruned to eliminate duplicates Z: 151 97.925 2.227 0.956 0.768 0.947 0.640 CA 1.529 151 residues pruned to eliminate duplicates Z: 82 73.548 2.222 0.957 0.796 0.975 0.679 CA 1.487 82 residues pruned to eliminate duplicates Z: 21 32.440 2.228 0.783 0.833 0.950 0.800 CA 1.442 21 residues pruned to eliminate duplicates Z: 135 92.695 2.241 0.913 0.751 0.963 0.731 CA 1.551 135 residues pruned to eliminate duplicates Z: 44 41.330 2.178 0.730 0.730 0.884 0.674 CB 1.540 44 residues pruned to eliminate duplicates Z: 129 86.507 2.221 0.881 0.759 0.938 0.617 CA 1.551 129 residues pruned to eliminate duplicates Z: 172 100.006 2.214 0.890 0.737 0.965 0.602 CA 1.531 172 residues pruned to eliminate duplicates Z: 122 89.724 2.221 1.011 0.762 0.942 0.562 CA 1.536 122 residues pruned to eliminate duplicates Z: 90 66.310 2.217 0.864 0.720 0.921 0.629 CA 1.512 90 residues pruned to eliminate duplicates Z: 41 43.534 2.204 0.714 0.742 0.925 0.675 CB 1.586 41 residues pruned to eliminate duplicates Z: 72 73.827 2.236 1.041 0.809 0.958 0.577 CB 1.531 72 residues pruned to eliminate duplicates Z: 117 80.859 2.217 0.892 0.747 0.931 0.621 CA 1.542 117 residues pruned to eliminate duplicates Z: 21 33.764 2.223 0.839 0.756 0.950 0.750 CB 1.548 21 residues pruned to eliminate duplicates Z: 19 37.284 2.321 0.788 0.879 0.944 0.444 CB 1.626 19 residues pruned to eliminate duplicates Z: 104 71.015 2.164 0.811 0.738 0.951 0.621 CA 1.516 104 residues pruned to eliminate duplicates Z: 89 61.806 2.184 0.806 0.726 0.898 0.648 CA 1.517 89 residues pruned to eliminate duplicates Z: 70 75.270 2.237 1.162 0.818 0.942 0.565 CB 1.509 70 residues pruned to eliminate duplicates Z: 145 103.311 2.245 0.998 0.789 0.972 0.639 CA 1.531 153 residues pruned to eliminate duplicates Z: 31 48.381 2.223 0.979 0.906 0.933 0.433 CB 1.530 31 residues pruned to eliminate duplicates Z: 161 100.598 2.232 0.931 0.748 0.956 0.600 CA 1.546 161 residues pruned to eliminate duplicates Z: 73 67.288 2.216 1.034 0.792 0.903 0.472 CB 1.509 73 residues pruned to eliminate duplicates Z: 103 85.889 2.224 1.051 0.769 0.951 0.520 CB 1.544 103 residues pruned to eliminate duplicates Z: 96 85.203 2.248 1.093 0.788 0.937 0.526 CA 1.539 96 residues pruned to eliminate duplicates Z: 107 84.233 2.208 1.102 0.746 0.934 0.396 CB 1.515 107 residues pruned to eliminate duplicates Z: 73 72.692 2.206 1.131 0.799 0.931 0.514 CB 1.506 73 residues pruned to eliminate duplicates Z: 100 84.088 2.233 1.047 0.795 0.919 0.535 CB 1.554 100 residues pruned to eliminate duplicates Z: 39 50.820 2.204 0.872 0.811 0.974 0.658 CB 1.566 39 residues pruned to eliminate duplicates Z: 107 77.716 2.226 0.922 0.749 0.925 0.651 CB 1.529 99 residues pruned to eliminate duplicates Z: 13 33.172 2.238 0.869 0.925 1.000 0.833 CA 1.606 13 residues pruned to eliminate duplicates Z: 39 48.806 2.163 1.005 0.794 0.947 0.605 CB 1.489 39 residues pruned to eliminate duplicates Z: 101 81.609 2.220 1.046 0.780 0.910 0.530 CB 1.542 101 residues pruned to eliminate duplicates Z: 97 84.633 2.248 1.060 0.777 0.927 0.615 CA 1.575 97 residues pruned to eliminate duplicates Z: 166 106.437 2.230 1.004 0.775 0.945 0.618 CA 1.537 166 residues pruned to eliminate duplicates Z: 85 54.816 2.155 0.780 0.705 0.893 0.655 CA 1.449 85 residues pruned to eliminate duplicates Z: 107 81.757 2.227 1.058 0.749 0.925 0.519 CB 1.501 107 residues pruned to eliminate duplicates Z: 19 21.058 2.127 0.585 0.824 0.889 0.611 CA 1.250 19 residues pruned to eliminate duplicates Z: 66 45.650 2.180 0.664 0.691 0.923 0.615 CA 1.419 66 residues pruned to eliminate duplicates Z: 165 104.016 2.221 0.979 0.750 0.951 0.622 CA 1.553 165 residues pruned to eliminate duplicates Z: 64 55.340 2.205 0.780 0.723 0.968 0.762 CA 1.500 64 residues pruned to eliminate duplicates Z: 63 53.124 2.233 0.741 0.728 0.935 0.790 CA 1.511 63 residues pruned to eliminate duplicates Z: 81 57.175 2.190 0.730 0.726 0.950 0.713 CA 1.449 81 residues pruned to eliminate duplicates Z: 82 57.052 2.183 0.810 0.722 0.926 0.765 CA 1.418 82 residues pruned to eliminate duplicates Z: 63 52.710 2.229 0.698 0.724 0.952 0.790 CA 1.518 63 residues pruned to eliminate duplicates Z: 81 66.918 2.229 0.866 0.756 0.963 0.738 CA 1.488 81 residues pruned to eliminate duplicates Z: 81 67.098 2.201 0.856 0.734 1.000 0.713 CA 1.488 81 residues pruned to eliminate duplicates Z: 20 25.235 2.157 0.711 0.796 1.000 0.895 CA 1.210 20 residues pruned to eliminate duplicates Z: 64 52.377 2.198 0.740 0.716 0.952 0.762 CA 1.489 64 residues pruned to eliminate duplicates Z: 81 64.116 2.188 0.907 0.730 0.925 0.675 CA 1.511 81 residues pruned to eliminate duplicates Z: 66 54.657 2.171 0.844 0.688 0.954 0.631 CA 1.494 66 residues pruned to eliminate duplicates Z: 79 67.322 2.188 0.920 0.724 0.974 0.667 CA 1.522 79 residues pruned to eliminate duplicates Z: 66 66.803 2.214 0.913 0.796 0.969 0.554 CA 1.557 66 residues pruned to eliminate duplicates Z: 124 81.328 2.188 0.908 0.729 0.935 0.545 CB 1.529 124 residues pruned to eliminate duplicates Z: 180 115.040 2.228 0.982 0.780 0.972 0.592 CB 1.564 180 residues pruned to eliminate duplicates Z: 66 57.090 2.177 0.937 0.696 0.938 0.646 CA 1.496 66 residues pruned to eliminate duplicates Z: 66 58.465 2.195 0.844 0.708 0.969 0.538 CA 1.530 66 residues pruned to eliminate duplicates Z: 63 59.735 2.223 0.898 0.732 0.968 0.613 CA 1.508 63 residues pruned to eliminate duplicates Z: 67 62.402 2.217 0.958 0.777 0.924 0.606 CA 1.499 67 residues pruned to eliminate duplicates Z: 64 60.637 2.196 0.880 0.732 0.968 0.571 CA 1.551 64 residues pruned to eliminate duplicates Z: 65 68.850 2.231 0.934 0.813 0.984 0.531 CA 1.543 65 residues pruned to eliminate duplicates Z: 62 65.282 2.228 0.939 0.748 1.000 0.574 CA 1.550 62 residues pruned to eliminate duplicates Z: 62 58.226 2.213 0.864 0.736 0.967 0.607 CA 1.513 62 residues pruned to eliminate duplicates Z: 64 57.628 2.205 0.846 0.720 0.952 0.635 CA 1.535 64 residues pruned to eliminate duplicates Z: 65 58.559 2.195 0.900 0.706 0.953 0.609 CA 1.527 65 residues pruned to eliminate duplicates Z: 64 66.252 2.214 0.971 0.723 1.000 0.619 CA 1.564 64 residues pruned to eliminate duplicates Z: 46 55.297 2.236 0.991 0.772 0.956 0.689 CA 1.524 46 residues pruned to eliminate duplicates Z: 47 52.342 2.211 0.903 0.751 0.957 0.565 CA 1.532 47 residues pruned to eliminate duplicates Z: 67 58.415 2.153 0.948 0.695 0.939 0.530 CA 1.527 67 residues pruned to eliminate duplicates Z: 80 64.656 2.205 0.919 0.734 0.937 0.582 CA 1.487 80 residues pruned to eliminate duplicates Z: 63 58.505 2.217 0.854 0.730 0.952 0.516 CA 1.544 63 residues pruned to eliminate duplicates Z: 63 59.310 2.228 0.952 0.723 0.935 0.565 CA 1.514 63 residues pruned to eliminate duplicates Z: 47 53.094 2.233 0.920 0.774 0.957 0.543 CA 1.498 47 residues pruned to eliminate duplicates Z: 28 27.402 2.169 0.668 0.594 0.889 0.519 CA 1.499 28 residues pruned to eliminate duplicates Z: 180 108.880 2.221 0.963 0.779 0.966 0.609 CA 1.510 180 residues pruned to eliminate duplicates Z: 81 61.871 2.181 0.902 0.729 0.913 0.637 CA 1.487 81 residues pruned to eliminate duplicates Z: 80 62.107 2.197 0.855 0.742 0.924 0.608 CA 1.494 80 residues pruned to eliminate duplicates Z: 63 53.363 2.215 0.791 0.721 0.952 0.532 CA 1.470 63 residues pruned to eliminate duplicates Z: 65 53.551 2.190 0.747 0.712 0.969 0.594 CA 1.490 65 residues pruned to eliminate duplicates Z: 132 91.270 2.198 0.993 0.757 0.962 0.504 CA 1.506 132 residues pruned to eliminate duplicates Z: 63 56.809 2.197 0.947 0.731 0.935 0.581 CA 1.464 63 residues pruned to eliminate duplicates Z: 64 54.743 2.194 0.839 0.715 0.937 0.619 CA 1.502 64 residues pruned to eliminate duplicates Z: 81 65.130 2.186 0.911 0.729 0.950 0.750 CA 1.493 81 residues pruned to eliminate duplicates Z: 57 51.815 2.189 0.805 0.710 0.964 0.625 CA 1.503 57 residues pruned to eliminate duplicates Z: 81 64.563 2.193 0.884 0.742 0.963 0.550 CA 1.461 81 residues pruned to eliminate duplicates Z: 63 59.155 2.225 0.858 0.735 0.968 0.452 CA 1.521 63 residues pruned to eliminate duplicates Z: 23 17.041 1.946 0.606 0.472 0.864 0.409 CA 1.385 23 residues pruned to eliminate duplicates Z: 63 54.147 2.205 0.843 0.734 0.952 0.516 CA 1.441 63 residues pruned to eliminate duplicates Z: 80 65.804 2.208 0.937 0.756 0.962 0.570 CA 1.433 80 residues pruned to eliminate duplicates Z: 101 68.264 2.184 0.912 0.707 0.890 0.480 CA 1.521 101 residues pruned to eliminate duplicates Z: 71 52.675 2.109 0.902 0.680 0.914 0.529 CA 1.455 71 residues pruned to eliminate duplicates Z: 80 64.975 2.220 0.901 0.765 0.937 0.658 CA 1.462 80 residues pruned to eliminate duplicates Z: 15 20.384 2.170 0.894 0.592 0.857 0.571 CA 1.417 15 residues pruned to eliminate duplicates Z: 81 65.287 2.173 0.931 0.735 0.950 0.550 CA 1.482 81 residues pruned to eliminate duplicates Z: 27 29.382 2.062 0.760 0.856 0.962 0.846 CA 1.218 27 residues pruned to eliminate duplicates Z: 26 37.904 2.165 0.802 0.891 1.000 0.640 CA 1.397 26 residues pruned to eliminate duplicates Z: 24 42.202 2.263 0.925 0.949 0.957 0.783 CA 1.458 24 residues pruned to eliminate duplicates Z: 24 42.592 2.278 0.789 0.940 1.000 0.739 CA 1.513 24 residues pruned to eliminate duplicates Z: 25 39.108 2.183 0.990 0.923 1.000 0.667 CA 1.291 25 residues pruned to eliminate duplicates Z: 25 38.715 2.202 0.778 0.894 1.000 0.875 CA 1.448 25 residues pruned to eliminate duplicates Z: 26 39.675 2.163 0.886 0.901 1.000 0.720 CA 1.388 26 residues pruned to eliminate duplicates Z: 24 46.890 2.261 0.971 0.944 1.000 0.739 CA 1.520 25 residues pruned to eliminate duplicates Z: 25 43.109 2.182 1.078 0.920 0.958 0.583 CA 1.426 25 residues pruned to eliminate duplicates Z: 26 38.094 2.120 0.962 0.889 0.960 0.720 CA 1.374 26 residues pruned to eliminate duplicates Z: 28 39.535 2.076 1.028 0.842 0.963 0.741 CA 1.399 28 residues pruned to eliminate duplicates Z: 26 39.572 2.159 0.898 0.908 0.960 0.840 CA 1.429 26 residues pruned to eliminate duplicates Z: 28 31.277 2.061 0.848 0.811 0.889 0.481 CA 1.356 28 residues pruned to eliminate duplicates Z: 27 42.538 2.126 1.010 0.854 1.000 0.654 CA 1.442 27 residues pruned to eliminate duplicates Z: 26 43.164 2.165 0.925 0.906 1.000 0.720 CA 1.474 26 residues pruned to eliminate duplicates Z: 26 42.151 2.173 0.911 0.895 1.000 0.640 CA 1.455 26 residues pruned to eliminate duplicates Z: 24 45.482 2.249 1.007 0.889 1.000 0.739 CA 1.513 24 residues pruned to eliminate duplicates Z: 25 46.502 2.194 1.075 0.903 1.000 0.667 CA 1.487 25 residues pruned to eliminate duplicates Z: 24 51.799 2.254 1.105 0.952 1.000 0.739 CA 1.568 24 residues pruned to eliminate duplicates Z: 24 44.125 2.235 1.007 0.934 0.957 0.652 CA 1.496 24 residues pruned to eliminate duplicates Z: 28 35.022 2.060 1.041 0.795 0.889 0.667 CA 1.393 28 residues pruned to eliminate duplicates Z: 25 42.027 2.205 0.920 0.912 1.000 0.792 CA 1.435 25 residues pruned to eliminate duplicates Z: 8 4.456 1.869 0.201 0.209 0.857 0.429 CB 1.235 8 residues pruned to eliminate duplicates Z: 8 3.824 2.040 0.367 0.212 0.714 0.286 CB 1.019 8 residues pruned to eliminate duplicates Z: 53 50.543 2.194 0.801 0.710 0.962 0.654 CA 1.525 53 residues pruned to eliminate duplicates Z: 7 4.250 1.845 0.144 0.312 0.833 0.500 CB 1.214 7 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 215 CC for partial structure against native data = 46.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.804, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.819, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.836, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.835, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1402 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 42.021 2.237 0.872 0.895 0.957 0.565 CA 1.568 B: 20 37.827 2.183 0.956 0.938 1.000 0.842 CA 1.413 C: 16 35.212 2.234 1.308 0.896 0.867 0.667 CA 1.457 D: 23 40.800 2.277 1.032 0.906 1.000 0.727 CA 1.338 E: 12 18.693 2.031 0.952 0.773 0.818 0.545 CA 1.365 F: 26 41.426 2.176 0.886 0.900 0.960 0.680 CA 1.502 24 residues pruned to eliminate duplicates G: 10 21.371 2.241 0.447 0.922 1.000 0.778 CA 1.544 12 residues pruned to eliminate duplicates H: 22 43.239 2.273 1.040 0.908 1.000 0.762 CA 1.445 23 residues pruned to eliminate duplicates I: 26 38.935 2.184 0.770 0.904 0.960 0.600 CA 1.494 26 residues pruned to eliminate duplicates J: 23 29.661 2.121 0.829 0.884 0.909 0.455 CB 1.295 23 residues pruned to eliminate duplicates K: 20 36.486 2.187 0.937 0.938 1.000 1.000 CA 1.375 21 residues pruned to eliminate duplicates L: 31 40.975 2.086 1.088 0.900 0.900 0.267 CB 1.363 M: 32 50.127 2.203 0.875 0.906 0.968 0.742 CA 1.602 31 residues pruned to eliminate duplicates N: 11 26.113 2.123 0.771 0.893 1.000 0.800 CB 1.576 10 residues pruned to eliminate duplicates O: 15 33.852 2.114 1.048 0.920 0.929 0.571 CB 1.584 15 residues pruned to eliminate duplicates P: 20 42.877 2.172 1.069 0.945 1.000 0.684 CA 1.515 19 residues pruned to eliminate duplicates Q: 16 28.283 2.043 0.837 0.828 0.933 0.733 CA 1.570 16 residues pruned to eliminate duplicates R: 30 40.623 2.162 0.964 0.899 0.897 0.655 CA 1.417 21 residues pruned to eliminate duplicates S: 17 29.480 2.243 0.532 0.943 1.000 0.938 CA 1.486 17 residues pruned to eliminate duplicates T: 29 42.027 2.209 0.911 0.941 0.857 0.571 CB 1.523 29 residues pruned to eliminate duplicates U: 14 24.043 2.153 0.538 0.896 0.923 0.846 CA 1.563 14 residues pruned to eliminate duplicates V: 20 37.876 2.167 0.969 0.954 0.947 0.789 CA 1.479 20 residues pruned to eliminate duplicates W: 19 53.504 2.256 1.411 0.956 1.000 0.778 CB 1.592 19 residues pruned to eliminate duplicates X: 21 35.365 2.231 0.887 0.931 0.900 0.550 CA 1.459 12 residues pruned to eliminate duplicates Y: 32 44.014 2.164 0.740 0.897 0.968 0.645 CA 1.553 32 residues pruned to eliminate duplicates Z: 14 26.857 2.062 0.903 0.872 0.923 0.615 CA 1.499 14 residues pruned to eliminate duplicates Z: 15 18.272 1.945 0.681 0.897 0.929 0.857 CA 1.152 15 residues pruned to eliminate duplicates Z: 20 43.314 2.178 1.227 0.952 0.947 0.737 CA 1.489 20 residues pruned to eliminate duplicates Z: 11 27.511 2.173 0.985 0.875 0.900 0.800 CA 1.630 11 residues pruned to eliminate duplicates Z: 26 39.176 2.200 0.808 0.901 0.960 0.800 CA 1.464 26 residues pruned to eliminate duplicates Z: 26 39.180 2.157 0.760 0.908 0.960 0.440 CA 1.527 26 residues pruned to eliminate duplicates Z: 135 90.827 2.239 0.883 0.753 0.948 0.552 CA 1.567 92 residues pruned to eliminate duplicates Z: 22 48.213 2.296 1.237 0.920 0.952 0.714 CA 1.515 22 residues pruned to eliminate duplicates Z: 13 27.177 2.129 1.059 0.907 0.917 0.750 CB 1.388 13 residues pruned to eliminate duplicates Z: 30 47.307 2.277 0.929 0.908 0.931 0.724 CB 1.526 30 residues pruned to eliminate duplicates Z: 31 50.575 2.248 1.051 0.879 0.900 0.433 CB 1.614 31 residues pruned to eliminate duplicates Z: 25 36.099 2.234 0.827 0.923 0.958 0.833 CA 1.324 25 residues pruned to eliminate duplicates Z: 19 33.275 2.231 0.678 0.949 1.000 0.889 CA 1.446 19 residues pruned to eliminate duplicates Z: 23 35.831 2.238 0.771 0.863 0.955 0.682 CA 1.482 23 residues pruned to eliminate duplicates Z: 21 39.334 2.183 0.905 0.902 1.000 0.450 CA 1.508 21 residues pruned to eliminate duplicates Z: 15 24.868 2.022 0.732 0.840 1.000 0.714 CA 1.417 15 residues pruned to eliminate duplicates Z: 26 38.303 2.167 0.798 0.876 0.960 0.480 CA 1.489 26 residues pruned to eliminate duplicates Z: 15 32.087 2.129 0.908 0.912 1.000 0.929 CA 1.496 15 residues pruned to eliminate duplicates Z: 23 52.052 2.271 1.291 0.926 0.955 0.500 CA 1.567 23 residues pruned to eliminate duplicates Z: 30 41.762 2.130 1.085 0.899 0.897 0.414 CB 1.392 30 residues pruned to eliminate duplicates Z: 29 56.413 2.284 1.260 0.945 0.964 0.429 CB 1.483 29 residues pruned to eliminate duplicates Z: 18 23.973 2.203 0.347 0.923 1.000 0.824 CA 1.377 18 residues pruned to eliminate duplicates Z: 19 47.360 2.229 1.297 0.947 1.000 0.556 CA 1.507 19 residues pruned to eliminate duplicates Z: 18 22.882 2.189 0.282 0.927 1.000 0.941 CA 1.386 18 residues pruned to eliminate duplicates Z: 19 36.923 2.225 0.918 0.933 1.000 0.778 CA 1.423 19 residues pruned to eliminate duplicates Z: 18 30.335 2.243 0.501 0.936 1.000 0.882 CA 1.521 18 residues pruned to eliminate duplicates Z: 23 38.608 2.255 0.958 0.877 0.955 0.409 CA 1.418 23 residues pruned to eliminate duplicates Z: 26 34.685 2.174 0.649 0.896 0.960 0.720 CA 1.444 26 residues pruned to eliminate duplicates Z: 14 31.695 2.137 0.668 0.934 1.000 0.923 CA 1.719 14 residues pruned to eliminate duplicates Z: 32 51.274 2.198 0.857 0.939 0.968 0.645 CA 1.619 32 residues pruned to eliminate duplicates Z: 31 37.661 2.217 0.704 0.946 0.967 0.833 CA 1.303 31 residues pruned to eliminate duplicates Z: 23 31.861 2.269 0.832 0.874 0.909 0.727 CA 1.309 23 residues pruned to eliminate duplicates Z: 11 24.261 2.147 0.691 0.869 0.900 0.600 CA 1.716 11 residues pruned to eliminate duplicates Z: 12 24.896 2.056 0.840 0.869 1.000 0.818 CA 1.450 12 residues pruned to eliminate duplicates Z: 26 36.512 2.157 0.744 0.895 0.960 0.760 CA 1.450 26 residues pruned to eliminate duplicates Z: 24 46.477 2.208 1.106 0.950 0.913 0.652 CA 1.574 24 residues pruned to eliminate duplicates Z: 6 9.198 1.771 1.003 0.651 0.800 0.400 CA 1.259 6 residues pruned to eliminate duplicates Z: 26 37.763 2.156 0.784 0.900 0.920 0.480 CA 1.525 26 residues pruned to eliminate duplicates Z: 28 45.424 2.246 0.905 0.929 0.963 0.630 CA 1.484 28 residues pruned to eliminate duplicates Z: 24 38.414 2.209 1.061 0.899 0.913 0.870 CA 1.378 24 residues pruned to eliminate duplicates Z: 30 34.710 2.168 0.614 0.867 0.966 0.724 CA 1.395 30 residues pruned to eliminate duplicates Z: 19 31.719 2.159 0.789 0.934 0.944 0.778 CA 1.430 19 residues pruned to eliminate duplicates Z: 25 41.425 2.233 0.899 0.926 0.958 0.750 CA 1.460 28 residues pruned to eliminate duplicates Z: 26 34.208 2.152 0.706 0.875 0.920 0.680 CA 1.472 26 residues pruned to eliminate duplicates Z: 11 27.202 2.222 1.037 0.767 1.000 0.700 CA 1.500 11 residues pruned to eliminate duplicates Z: 31 42.142 2.113 0.889 0.899 0.967 0.767 CA 1.425 31 residues pruned to eliminate duplicates Z: 26 38.423 2.146 0.910 0.887 0.880 0.360 CA 1.536 26 residues pruned to eliminate duplicates Z: 19 41.287 2.249 0.974 0.938 1.000 0.889 CA 1.524 19 residues pruned to eliminate duplicates Z: 21 32.454 2.097 0.882 0.956 1.000 0.900 CA 1.263 21 residues pruned to eliminate duplicates Z: 23 43.028 2.169 1.209 0.891 0.909 0.500 CA 1.515 23 residues pruned to eliminate duplicates Z: 30 58.031 2.286 1.208 0.946 0.966 0.621 CB 1.530 30 residues pruned to eliminate duplicates Z: 19 29.386 2.027 0.792 0.802 0.944 0.556 CA 1.552 19 residues pruned to eliminate duplicates Z: 31 45.144 2.134 1.042 0.915 0.933 0.867 CA 1.432 31 residues pruned to eliminate duplicates Z: 13 36.157 2.201 1.349 0.925 1.000 0.917 CA 1.417 13 residues pruned to eliminate duplicates Z: 19 39.291 2.216 1.032 0.926 1.000 0.778 CA 1.442 19 residues pruned to eliminate duplicates Z: 18 36.331 2.210 0.972 0.919 0.941 0.765 CA 1.514 18 residues pruned to eliminate duplicates Z: 30 53.830 2.183 1.184 0.934 1.000 0.759 CA 1.462 30 residues pruned to eliminate duplicates Z: 13 24.815 2.240 0.550 0.919 1.000 0.917 CA 1.454 13 residues pruned to eliminate duplicates Z: 22 25.562 2.068 0.891 0.874 0.857 0.667 CA 1.211 22 residues pruned to eliminate duplicates Z: 31 54.626 2.244 1.026 0.932 0.967 0.667 CB 1.585 31 residues pruned to eliminate duplicates Z: 21 32.328 2.129 0.889 0.906 0.900 0.750 CA 1.420 21 residues pruned to eliminate duplicates Z: 20 22.040 2.098 0.349 0.913 1.000 0.789 CA 1.264 20 residues pruned to eliminate duplicates Z: 26 36.166 2.167 0.743 0.895 0.960 0.760 CA 1.430 26 residues pruned to eliminate duplicates Z: 20 40.401 2.194 1.060 0.944 0.947 0.684 CA 1.499 20 residues pruned to eliminate duplicates Z: 13 27.347 2.133 0.659 0.905 1.000 0.667 CA 1.588 13 residues pruned to eliminate duplicates Z: 18 33.143 2.230 0.795 0.945 0.941 0.765 CA 1.477 18 residues pruned to eliminate duplicates Z: 21 29.885 2.118 0.769 0.933 0.950 0.900 CA 1.310 21 residues pruned to eliminate duplicates Z: 10 16.735 2.127 0.605 0.891 1.000 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 18 35.578 2.193 0.820 0.938 1.000 0.529 CA 1.503 18 residues pruned to eliminate duplicates Z: 30 32.101 2.139 0.704 0.806 0.931 0.759 CA 1.344 11 residues pruned to eliminate duplicates Z: 24 31.635 2.138 0.653 0.903 1.000 0.696 CA 1.330 24 residues pruned to eliminate duplicates Z: 22 35.365 2.178 0.828 0.893 0.905 0.286 CA 1.538 22 residues pruned to eliminate duplicates Z: 22 45.221 2.300 1.113 0.909 0.952 0.524 CA 1.512 22 residues pruned to eliminate duplicates Z: 26 27.730 1.950 0.724 0.806 0.960 0.520 CA 1.316 22 residues pruned to eliminate duplicates Z: 19 48.067 2.224 1.254 0.938 1.000 0.500 CB 1.572 19 residues pruned to eliminate duplicates Z: 16 35.808 1.989 1.139 0.915 1.000 0.333 CB 1.535 16 residues pruned to eliminate duplicates Z: 11 17.312 1.913 0.488 0.869 1.000 0.900 CA 1.405 11 residues pruned to eliminate duplicates Z: 14 21.787 2.076 0.656 0.862 0.923 0.538 CA 1.399 14 residues pruned to eliminate duplicates Z: 24 49.949 2.304 1.168 0.938 0.957 0.739 CA 1.516 24 residues pruned to eliminate duplicates Z: 24 30.147 2.028 0.598 0.824 1.000 0.565 CA 1.465 26 residues pruned to eliminate duplicates Z: 24 48.486 2.286 1.257 0.925 0.957 0.783 CA 1.437 24 residues pruned to eliminate duplicates Z: 32 40.104 2.191 0.809 0.912 0.935 0.645 CA 1.375 32 residues pruned to eliminate duplicates Z: 27 34.266 2.115 0.770 0.899 0.923 0.731 CA 1.390 26 residues pruned to eliminate duplicates Z: 32 38.939 2.187 0.890 0.899 0.839 0.323 CB 1.443 32 residues pruned to eliminate duplicates Z: 18 27.981 2.161 0.620 0.907 1.000 0.882 CA 1.378 18 residues pruned to eliminate duplicates Z: 18 38.242 2.201 0.942 0.936 0.941 0.294 CA 1.607 18 residues pruned to eliminate duplicates Z: 17 29.539 2.275 0.538 0.940 1.000 0.938 CA 1.465 17 residues pruned to eliminate duplicates Z: 20 39.463 2.057 1.100 0.856 1.000 0.526 CA 1.546 20 residues pruned to eliminate duplicates Z: 18 31.735 2.202 0.811 0.880 0.941 0.529 CA 1.486 18 residues pruned to eliminate duplicates Z: 81 64.241 2.224 0.855 0.720 0.950 0.713 CA 1.502 81 residues pruned to eliminate duplicates Z: 25 27.195 1.930 0.766 0.850 0.958 0.708 CA 1.259 23 residues pruned to eliminate duplicates Z: 22 40.365 2.293 0.853 0.932 1.000 0.857 CA 1.447 22 residues pruned to eliminate duplicates Z: 19 22.878 2.070 0.539 0.905 0.944 0.833 CA 1.276 19 residues pruned to eliminate duplicates Z: 18 35.224 2.225 0.937 0.929 1.000 0.647 CA 1.387 18 residues pruned to eliminate duplicates Z: 26 42.410 2.173 0.856 0.897 1.000 0.720 CA 1.506 27 residues pruned to eliminate duplicates Z: 64 52.078 2.237 0.709 0.731 0.952 0.683 CA 1.464 64 residues pruned to eliminate duplicates Z: 153 93.639 2.229 0.877 0.776 0.941 0.625 CA 1.512 153 residues pruned to eliminate duplicates Z: 22 30.944 2.099 0.753 0.819 1.000 0.667 CA 1.392 22 residues pruned to eliminate duplicates Z: 26 25.986 1.942 0.586 0.817 1.000 0.600 CA 1.281 26 residues pruned to eliminate duplicates Z: 22 31.174 2.132 0.810 0.830 1.000 0.667 CA 1.325 22 residues pruned to eliminate duplicates Z: 26 32.061 2.166 0.525 0.894 0.960 0.680 CA 1.451 26 residues pruned to eliminate duplicates Z: 10 8.128 1.906 0.296 0.834 0.667 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 25 27.478 1.987 0.624 0.837 1.000 0.708 CA 1.300 25 residues pruned to eliminate duplicates Z: 10 9.997 1.810 0.483 0.811 0.889 0.778 CB 1.065 10 residues pruned to eliminate duplicates Z: 21 39.000 2.348 1.011 0.902 0.900 0.800 CA 1.464 21 residues pruned to eliminate duplicates Z: 19 26.667 2.201 0.662 0.894 0.944 0.833 CA 1.305 19 residues pruned to eliminate duplicates Z: 29 49.192 2.253 0.951 0.953 0.964 0.607 CA 1.509 29 residues pruned to eliminate duplicates Z: 19 37.275 2.123 0.994 0.884 0.944 0.444 CA 1.588 19 residues pruned to eliminate duplicates Z: 32 48.423 2.140 0.987 0.876 0.935 0.419 CA 1.589 32 residues pruned to eliminate duplicates Z: 27 32.605 2.123 0.668 0.898 0.962 0.808 CA 1.344 26 residues pruned to eliminate duplicates Z: 12 21.998 2.021 0.723 0.848 1.000 0.727 CA 1.413 12 residues pruned to eliminate duplicates Z: 179 96.809 2.234 0.815 0.754 0.955 0.708 CA 1.494 184 residues pruned to eliminate duplicates Z: 30 46.585 2.165 0.738 0.949 1.000 0.483 CA 1.587 30 residues pruned to eliminate duplicates Z: 22 24.946 2.089 0.599 0.750 0.952 0.476 CA 1.369 21 residues pruned to eliminate duplicates Z: 39 30.943 2.141 0.683 0.626 0.895 0.632 CA 1.382 39 residues pruned to eliminate duplicates Z: 24 22.899 1.989 0.727 0.772 0.870 0.609 CA 1.257 24 residues pruned to eliminate duplicates Z: 24 24.088 2.008 0.559 0.818 0.913 0.609 CA 1.333 24 residues pruned to eliminate duplicates Z: 52 52.424 2.216 0.918 0.688 0.922 0.569 CA 1.577 43 residues pruned to eliminate duplicates Z: 25 37.064 2.182 0.720 0.903 0.958 0.792 CA 1.499 25 residues pruned to eliminate duplicates Z: 30 52.605 2.290 1.085 0.922 0.966 0.655 CB 1.490 30 residues pruned to eliminate duplicates Z: 21 28.085 2.217 0.745 0.773 0.900 0.700 CA 1.417 21 residues pruned to eliminate duplicates Z: 28 40.153 2.065 1.002 0.920 0.963 0.593 CB 1.367 28 residues pruned to eliminate duplicates Z: 27 34.150 2.122 0.749 0.896 1.000 0.769 CA 1.293 27 residues pruned to eliminate duplicates Z: 6 7.500 1.719 0.240 0.823 1.000 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 21 38.696 2.172 1.047 0.889 0.950 0.700 CA 1.475 21 residues pruned to eliminate duplicates Z: 12 17.055 2.035 0.536 0.868 0.909 0.545 CA 1.323 12 residues pruned to eliminate duplicates Z: 22 43.629 2.302 1.064 0.906 0.952 0.667 CA 1.496 22 residues pruned to eliminate duplicates Z: 28 24.279 2.047 0.489 0.686 0.889 0.630 CA 1.454 28 residues pruned to eliminate duplicates Z: 18 30.839 2.188 0.702 0.905 0.941 0.647 CA 1.519 18 residues pruned to eliminate duplicates Z: 20 45.049 2.172 1.367 0.943 0.947 0.737 CA 1.471 20 residues pruned to eliminate duplicates Z: 31 41.531 2.241 0.878 0.910 0.900 0.433 CA 1.420 31 residues pruned to eliminate duplicates Z: 14 33.656 2.134 1.083 0.930 1.000 0.769 CA 1.469 14 residues pruned to eliminate duplicates Z: 26 32.722 2.156 0.592 0.886 1.000 0.840 CA 1.376 26 residues pruned to eliminate duplicates Z: 24 15.634 1.888 0.285 0.798 0.913 0.565 CA 1.134 24 residues pruned to eliminate duplicates Z: 16 31.861 2.052 1.047 0.826 1.000 0.600 CB 1.477 16 residues pruned to eliminate duplicates Z: 27 33.013 2.137 0.628 0.892 0.962 0.808 CA 1.391 27 residues pruned to eliminate duplicates Z: 18 28.146 2.182 0.667 0.850 1.000 0.647 CA 1.390 18 residues pruned to eliminate duplicates Z: 12 13.988 1.954 0.390 0.768 0.909 0.636 CB 1.347 12 residues pruned to eliminate duplicates Z: 25 34.672 2.140 0.609 0.900 1.000 0.750 CA 1.467 26 residues pruned to eliminate duplicates Z: 86 71.616 2.189 0.910 0.710 0.976 0.529 CA 1.572 86 residues pruned to eliminate duplicates Z: 157 97.230 2.237 0.899 0.747 0.955 0.564 CA 1.538 157 residues pruned to eliminate duplicates Z: 26 43.551 2.179 1.025 0.913 0.960 0.840 CA 1.455 26 residues pruned to eliminate duplicates Z: 19 28.260 2.103 0.650 0.925 0.944 0.611 CA 1.427 19 residues pruned to eliminate duplicates Z: 31 55.315 2.255 0.898 0.948 1.000 0.800 CA 1.629 31 residues pruned to eliminate duplicates Z: 11 21.562 2.206 0.579 0.859 1.000 0.600 CA 1.440 11 residues pruned to eliminate duplicates Z: 27 34.916 2.033 0.950 0.823 0.923 0.654 CA 1.414 26 residues pruned to eliminate duplicates Z: 24 34.320 2.190 0.957 0.919 0.870 0.565 CA 1.353 24 residues pruned to eliminate duplicates Z: 19 31.892 2.100 1.030 0.933 0.889 0.444 CA 1.384 19 residues pruned to eliminate duplicates Z: 19 29.466 2.167 0.787 0.940 0.944 0.944 CA 1.318 19 residues pruned to eliminate duplicates Z: 26 40.971 2.115 0.910 0.922 0.960 0.400 CA 1.485 26 residues pruned to eliminate duplicates Z: 13 11.935 1.849 0.304 0.707 0.917 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 18 31.161 2.051 1.117 0.864 0.882 0.529 CA 1.446 18 residues pruned to eliminate duplicates Z: 17 27.209 2.153 0.763 0.909 1.000 0.938 CA 1.272 17 residues pruned to eliminate duplicates Z: 117 93.695 2.250 1.007 0.806 0.948 0.517 CA 1.556 117 residues pruned to eliminate duplicates Z: 21 38.312 2.246 0.976 0.916 0.950 0.500 CA 1.435 21 residues pruned to eliminate duplicates Z: 30 39.949 2.128 0.950 0.878 0.897 0.759 CA 1.447 30 residues pruned to eliminate duplicates Z: 16 30.873 2.041 0.877 0.925 1.000 0.800 CA 1.460 16 residues pruned to eliminate duplicates Z: 30 44.161 2.159 0.830 0.956 0.931 0.483 CB 1.531 30 residues pruned to eliminate duplicates Z: 8 7.849 1.749 1.114 0.687 1.000 0.714 CB 0.676 8 residues pruned to eliminate duplicates Z: 58 35.519 2.120 0.686 0.657 0.860 0.649 CA 1.323 58 residues pruned to eliminate duplicates Z: 21 41.682 2.226 0.958 0.920 1.000 0.700 CA 1.506 21 residues pruned to eliminate duplicates Z: 45 40.201 2.109 0.862 0.730 0.932 0.591 CA 1.346 45 residues pruned to eliminate duplicates Z: 22 47.386 2.279 1.127 0.932 1.000 0.905 CA 1.490 22 residues pruned to eliminate duplicates Z: 25 18.407 2.023 0.521 0.485 0.875 0.583 CA 1.417 25 residues pruned to eliminate duplicates Z: 22 35.131 2.257 0.836 0.936 0.952 0.857 CA 1.353 22 residues pruned to eliminate duplicates 7 1.844 1.409 0.421 0.363 0.500 0.500 CB 0.872 ? Z: 13 27.958 2.225 0.629 0.946 1.000 1.000 CA 1.540 13 residues pruned to eliminate duplicates Z: 27 27.235 2.077 0.432 0.884 1.000 0.692 CA 1.298 27 residues pruned to eliminate duplicates Z: 8 6.689 1.890 0.248 0.846 1.000 0.571 CA 0.797 Z: 23 28.024 2.188 0.841 0.822 0.818 0.364 CA 1.371 23 residues pruned to eliminate duplicates Z: 7 6.540 1.671 0.050 0.763 1.000 0.667 CA 1.206 7 residues pruned to eliminate duplicates Z: 23 25.744 2.185 0.549 0.920 0.955 0.773 CA 1.196 23 residues pruned to eliminate duplicates Z: 6 4.963 1.950 0.275 0.325 0.800 0.600 CA 1.352 6 residues pruned to eliminate duplicates Z: 67 70.504 2.220 1.181 0.777 0.924 0.500 CB 1.519 67 residues pruned to eliminate duplicates Z: 23 27.725 2.065 0.644 0.775 1.000 0.545 CA 1.365 23 residues pruned to eliminate duplicates Z: 13 15.683 1.993 0.608 0.841 0.917 0.583 CA 1.150 13 residues pruned to eliminate duplicates Z: 22 36.858 2.333 0.814 0.898 0.952 0.714 CA 1.428 22 residues pruned to eliminate duplicates Z: 6 4.296 1.637 0.260 0.406 1.000 0.600 CB 1.028 Z: 13 10.788 1.890 0.322 0.801 0.917 0.917 CA 1.045 13 residues pruned to eliminate duplicates Z: 83 68.345 2.202 0.925 0.737 0.951 0.646 CA 1.513 83 residues pruned to eliminate duplicates Z: 23 32.847 2.236 0.587 0.954 1.000 0.864 CA 1.357 23 residues pruned to eliminate duplicates Z: 14 33.069 2.197 0.936 0.909 1.000 0.154 CB 1.531 14 residues pruned to eliminate duplicates Z: 46 44.697 2.279 0.620 0.834 1.000 0.844 CA 1.353 46 residues pruned to eliminate duplicates Z: 15 21.299 1.876 0.900 0.838 1.000 0.714 CA 1.193 15 residues pruned to eliminate duplicates Z: 20 29.046 2.152 0.624 0.952 1.000 0.947 CA 1.314 20 residues pruned to eliminate duplicates Z: 56 53.971 2.228 0.840 0.721 0.982 0.636 CA 1.481 64 residues pruned to eliminate duplicates Z: 27 34.165 2.117 0.713 0.887 1.000 0.577 CA 1.332 27 residues pruned to eliminate duplicates Z: 13 10.234 1.820 0.441 0.603 0.917 0.500 CA 1.115 13 residues pruned to eliminate duplicates Z: 20 18.740 2.109 0.220 0.938 0.947 0.895 CA 1.227 20 residues pruned to eliminate duplicates Z: 80 51.934 2.148 0.686 0.668 0.975 0.696 CA 1.417 80 residues pruned to eliminate duplicates Z: 54 46.567 2.143 0.812 0.778 0.962 0.755 CA 1.340 53 residues pruned to eliminate duplicates Z: 60 55.018 2.209 0.881 0.743 0.949 0.729 CA 1.461 60 residues pruned to eliminate duplicates Z: 26 38.915 2.175 0.924 0.888 0.960 0.680 CA 1.397 26 residues pruned to eliminate duplicates Z: 65 59.474 2.200 0.893 0.719 0.969 0.641 CA 1.511 65 residues pruned to eliminate duplicates Z: 30 35.554 2.149 0.724 0.718 1.000 0.655 CA 1.463 30 residues pruned to eliminate duplicates Z: 10 12.957 1.984 0.444 0.855 0.778 0.556 CB 1.430 10 residues pruned to eliminate duplicates Z: 128 80.780 2.231 0.758 0.750 0.961 0.780 CA 1.523 128 residues pruned to eliminate duplicates Z: 81 49.035 2.179 0.650 0.655 0.913 0.675 CA 1.446 81 residues pruned to eliminate duplicates Z: 9 6.476 1.648 0.235 0.437 1.000 0.500 CB 1.201 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.422 1.440 0.456 0.378 0.500 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 109 66.676 2.211 0.704 0.732 0.944 0.620 CA 1.464 109 residues pruned to eliminate duplicates Z: 91 57.526 2.218 0.640 0.719 0.933 0.767 CA 1.465 91 residues pruned to eliminate duplicates Z: 7 7.085 2.044 0.264 0.252 1.000 0.167 CB 1.489 7 residues pruned to eliminate duplicates Z: 65 55.622 2.261 0.750 0.735 0.953 0.641 CA 1.492 65 residues pruned to eliminate duplicates Z: 66 56.070 2.244 0.831 0.745 0.892 0.662 CA 1.524 66 residues pruned to eliminate duplicates Z: 84 59.060 2.253 0.674 0.737 0.952 0.735 CA 1.460 84 residues pruned to eliminate duplicates Z: 49 56.022 2.268 0.932 0.800 0.979 0.708 CA 1.451 56 residues pruned to eliminate duplicates Z: 24 26.180 2.025 0.684 0.813 0.870 0.348 CB 1.402 22 residues pruned to eliminate duplicates Z: 12 14.682 2.012 0.231 0.857 1.000 0.818 CA 1.317 12 residues pruned to eliminate duplicates Z: 53 43.929 2.202 0.782 0.707 0.865 0.635 CA 1.486 53 residues pruned to eliminate duplicates Z: 76 60.947 2.282 0.724 0.787 0.987 0.720 CA 1.409 76 residues pruned to eliminate duplicates Z: 52 43.641 2.141 0.855 0.716 0.902 0.608 CA 1.403 52 residues pruned to eliminate duplicates Z: 77 62.371 2.286 0.754 0.769 0.961 0.803 CA 1.464 77 residues pruned to eliminate duplicates Z: 60 62.215 2.295 0.848 0.812 0.983 0.746 CA 1.481 62 residues pruned to eliminate duplicates Z: 21 31.501 2.109 0.966 0.805 1.000 0.650 CA 1.301 22 residues pruned to eliminate duplicates Z: 25 26.094 1.972 0.676 0.834 1.000 0.708 CA 1.208 25 residues pruned to eliminate duplicates Z: 184 95.756 2.237 0.790 0.769 0.951 0.727 CA 1.465 184 residues pruned to eliminate duplicates Z: 52 47.286 2.210 0.910 0.674 0.922 0.667 CA 1.451 44 residues pruned to eliminate duplicates Z: 22 26.824 2.129 0.674 0.783 0.952 0.619 CA 1.345 22 residues pruned to eliminate duplicates Z: 56 54.011 2.280 0.846 0.810 0.964 0.764 CA 1.370 56 residues pruned to eliminate duplicates Z: 51 52.557 2.277 0.873 0.781 0.960 0.740 CA 1.417 58 residues pruned to eliminate duplicates Z: 22 24.848 2.131 0.647 0.806 0.952 0.762 CA 1.242 21 residues pruned to eliminate duplicates Z: 26 26.321 1.940 0.705 0.824 1.000 0.840 CA 1.202 23 residues pruned to eliminate duplicates Z: 21 28.755 2.172 0.753 0.779 0.950 0.450 CA 1.390 25 residues pruned to eliminate duplicates Z: 29 40.207 2.225 0.795 0.806 1.000 0.679 CA 1.457 30 residues pruned to eliminate duplicates Z: 12 17.277 2.119 0.559 0.646 1.000 0.818 CA 1.376 12 residues pruned to eliminate duplicates Z: 172 86.884 2.221 0.733 0.732 0.953 0.708 CA 1.470 172 residues pruned to eliminate duplicates Z: 48 50.564 2.213 0.873 0.757 0.979 0.723 CA 1.446 48 residues pruned to eliminate duplicates Z: 52 54.280 2.225 0.930 0.707 0.980 0.745 CA 1.495 44 residues pruned to eliminate duplicates Z: 10 24.441 2.267 0.851 0.846 0.889 0.778 CA 1.623 10 residues pruned to eliminate duplicates Z: 53 51.736 2.284 0.837 0.771 0.962 0.731 CA 1.399 53 residues pruned to eliminate duplicates Z: 81 59.317 2.227 0.767 0.759 0.975 0.700 CA 1.373 81 residues pruned to eliminate duplicates Z: 44 57.576 2.270 1.111 0.771 0.977 0.744 CA 1.476 44 residues pruned to eliminate duplicates Z: 54 53.201 2.232 0.940 0.718 0.981 0.717 CA 1.412 54 residues pruned to eliminate duplicates Z: 14 21.089 2.163 0.902 0.723 0.846 0.615 CA 1.374 14 residues pruned to eliminate duplicates Z: 52 52.447 2.218 1.054 0.687 0.961 0.608 CA 1.414 52 residues pruned to eliminate duplicates Z: 152 85.757 2.243 0.753 0.772 0.960 0.768 CA 1.453 152 residues pruned to eliminate duplicates Z: 27 46.392 2.323 1.010 0.874 0.962 0.846 CA 1.476 27 residues pruned to eliminate duplicates Z: 45 57.647 2.273 1.061 0.771 0.977 0.568 CA 1.494 45 residues pruned to eliminate duplicates Z: 17 37.362 2.251 1.246 0.809 0.938 0.688 CA 1.505 17 residues pruned to eliminate duplicates Z: 48 51.952 2.236 1.091 0.743 0.915 0.638 CA 1.425 48 residues pruned to eliminate duplicates Z: 164 90.218 2.241 0.791 0.760 0.957 0.767 CA 1.460 164 residues pruned to eliminate duplicates Z: 73 65.018 2.238 0.764 0.799 0.972 0.708 CA 1.537 73 residues pruned to eliminate duplicates Z: 78 51.992 2.164 0.750 0.724 0.948 0.662 CA 1.348 78 residues pruned to eliminate duplicates Z: 183 101.895 2.255 0.811 0.758 0.973 0.676 CA 1.512 183 residues pruned to eliminate duplicates Z: 58 65.135 2.308 0.993 0.828 0.965 0.667 CA 1.464 58 residues pruned to eliminate duplicates Z: 135 85.514 2.249 0.747 0.769 0.985 0.754 CA 1.504 135 residues pruned to eliminate duplicates Z: 177 96.598 2.242 0.798 0.766 0.955 0.733 CA 1.495 177 residues pruned to eliminate duplicates Z: 48 50.944 2.250 0.824 0.803 0.936 0.723 CA 1.485 48 residues pruned to eliminate duplicates Z: 83 67.321 2.268 0.846 0.750 0.951 0.720 CA 1.493 83 residues pruned to eliminate duplicates Z: 52 44.395 2.174 0.908 0.694 0.843 0.510 CA 1.489 52 residues pruned to eliminate duplicates Z: 88 65.569 2.235 0.857 0.736 0.931 0.655 CA 1.472 88 residues pruned to eliminate duplicates Z: 60 68.144 2.274 1.079 0.797 0.966 0.593 CA 1.497 60 residues pruned to eliminate duplicates Z: 51 50.370 2.234 0.894 0.762 0.920 0.640 CA 1.451 51 residues pruned to eliminate duplicates Z: 161 93.132 2.201 0.837 0.761 0.963 0.675 CA 1.501 161 residues pruned to eliminate duplicates Z: 136 93.650 2.254 0.876 0.792 0.985 0.726 CA 1.497 136 residues pruned to eliminate duplicates Z: 48 53.255 2.271 0.939 0.798 0.915 0.617 CA 1.486 48 residues pruned to eliminate duplicates Z: 76 65.713 2.272 0.851 0.785 0.973 0.653 CA 1.443 76 residues pruned to eliminate duplicates Z: 95 84.929 2.270 0.997 0.794 0.968 0.670 CA 1.542 95 residues pruned to eliminate duplicates Z: 165 99.653 2.254 0.855 0.759 0.963 0.683 CA 1.535 165 residues pruned to eliminate duplicates Z: 186 100.496 2.206 0.851 0.755 0.968 0.670 CA 1.490 186 residues pruned to eliminate duplicates Z: 152 101.647 2.245 0.931 0.794 0.960 0.675 CA 1.535 152 residues pruned to eliminate duplicates Z: 76 69.207 2.240 0.945 0.789 0.960 0.667 CA 1.482 76 residues pruned to eliminate duplicates Z: 55 63.777 2.232 1.054 0.782 0.944 0.722 CA 1.563 55 residues pruned to eliminate duplicates Z: 184 109.130 2.223 0.931 0.776 0.973 0.585 CA 1.514 184 residues pruned to eliminate duplicates Z: 49 60.955 2.248 1.031 0.801 0.958 0.542 CA 1.546 49 residues pruned to eliminate duplicates Z: 84 65.847 2.245 0.908 0.754 0.928 0.518 CA 1.450 84 residues pruned to eliminate duplicates Z: 137 90.247 2.236 0.838 0.760 0.971 0.596 CA 1.540 137 residues pruned to eliminate duplicates Z: 72 75.165 2.304 1.003 0.799 0.972 0.620 CA 1.531 72 residues pruned to eliminate duplicates Z: 103 75.825 2.237 0.803 0.741 0.980 0.755 CA 1.531 103 residues pruned to eliminate duplicates Z: 86 72.156 2.242 0.998 0.754 0.941 0.576 CA 1.480 86 residues pruned to eliminate duplicates Z: 110 78.066 2.223 0.793 0.737 0.972 0.670 CA 1.559 110 residues pruned to eliminate duplicates Z: 83 71.142 2.230 1.009 0.716 0.939 0.573 CA 1.535 83 residues pruned to eliminate duplicates Z: 47 68.490 2.299 1.194 0.830 0.957 0.609 CB 1.573 47 residues pruned to eliminate duplicates Z: 147 93.615 2.238 0.852 0.777 0.945 0.630 CA 1.549 147 residues pruned to eliminate duplicates Z: 135 96.824 2.254 0.956 0.766 0.963 0.634 CA 1.557 135 residues pruned to eliminate duplicates Z: 218 111.255 2.227 0.862 0.759 0.959 0.627 CA 1.508 218 residues pruned to eliminate duplicates Z: 13 30.506 2.135 1.258 0.890 0.917 0.333 CB 1.434 13 residues pruned to eliminate duplicates Z: 134 97.893 2.262 0.964 0.768 0.962 0.609 CA 1.565 134 residues pruned to eliminate duplicates Z: 121 80.147 2.236 0.781 0.752 0.967 0.667 CA 1.519 121 residues pruned to eliminate duplicates Z: 156 100.590 2.238 0.929 0.766 0.955 0.606 CA 1.548 156 residues pruned to eliminate duplicates Z: 147 91.271 2.250 0.869 0.779 0.938 0.664 CA 1.497 147 residues pruned to eliminate duplicates Z: 178 106.008 2.243 0.925 0.778 0.955 0.672 CA 1.513 178 residues pruned to eliminate duplicates Z: 163 101.124 2.260 0.913 0.763 0.951 0.586 CA 1.531 171 residues pruned to eliminate duplicates Z: 31 36.179 2.189 1.022 0.899 0.767 0.600 CB 1.391 31 residues pruned to eliminate duplicates Z: 166 102.603 2.249 0.899 0.747 0.970 0.612 CA 1.546 166 residues pruned to eliminate duplicates Z: 153 99.862 2.244 0.960 0.767 0.947 0.605 CA 1.535 153 residues pruned to eliminate duplicates Z: 136 95.054 2.248 0.903 0.768 0.978 0.615 CA 1.543 136 residues pruned to eliminate duplicates Z: 179 102.193 2.209 0.858 0.784 0.972 0.607 CA 1.495 179 residues pruned to eliminate duplicates Z: 79 70.600 2.244 0.875 0.791 0.962 0.538 CA 1.530 79 residues pruned to eliminate duplicates Z: 103 72.742 2.222 0.802 0.753 0.961 0.706 CA 1.494 103 residues pruned to eliminate duplicates Z: 164 102.064 2.247 0.945 0.750 0.951 0.540 CA 1.539 163 residues pruned to eliminate duplicates Z: 17 34.859 2.038 1.168 0.877 0.875 0.875 CB 1.637 17 residues pruned to eliminate duplicates Z: 59 62.952 2.225 0.854 0.785 0.983 0.586 CA 1.587 59 residues pruned to eliminate duplicates Z: 104 75.364 2.221 0.822 0.724 0.971 0.612 CA 1.543 104 residues pruned to eliminate duplicates Z: 127 82.063 2.175 0.908 0.733 0.944 0.563 CA 1.513 127 residues pruned to eliminate duplicates Z: 103 73.541 2.226 0.769 0.754 0.961 0.608 CA 1.535 103 residues pruned to eliminate duplicates Z: 164 103.228 2.259 0.944 0.760 0.957 0.583 CA 1.527 164 residues pruned to eliminate duplicates Z: 18 29.054 2.115 1.083 0.771 0.941 0.529 CB 1.337 18 residues pruned to eliminate duplicates Z: 141 84.679 2.227 0.846 0.738 0.936 0.571 CA 1.502 141 residues pruned to eliminate duplicates Z: 121 85.194 2.233 0.854 0.748 0.975 0.717 CA 1.544 121 residues pruned to eliminate duplicates Z: 89 60.153 2.190 0.754 0.697 0.943 0.625 CA 1.478 89 residues pruned to eliminate duplicates Z: 134 93.168 2.250 0.926 0.757 0.962 0.624 CA 1.541 134 residues pruned to eliminate duplicates Z: 155 94.322 2.224 0.887 0.756 0.942 0.656 CA 1.531 155 residues pruned to eliminate duplicates Z: 121 74.896 2.203 0.796 0.730 0.933 0.592 CA 1.505 121 residues pruned to eliminate duplicates Z: 179 104.945 2.243 0.929 0.751 0.961 0.624 CA 1.513 179 residues pruned to eliminate duplicates Z: 63 56.626 2.249 0.851 0.741 0.952 0.694 CA 1.463 63 residues pruned to eliminate duplicates Z: 63 57.755 2.250 0.786 0.740 0.984 0.677 CA 1.496 63 residues pruned to eliminate duplicates Z: 138 96.006 2.233 0.950 0.793 0.942 0.547 CA 1.547 138 residues pruned to eliminate duplicates Z: 64 50.588 2.232 0.686 0.715 0.921 0.635 CA 1.515 64 residues pruned to eliminate duplicates Z: 83 67.116 2.237 0.821 0.765 0.963 0.683 CA 1.492 83 residues pruned to eliminate duplicates Z: 72 50.368 2.147 0.788 0.661 0.944 0.606 CA 1.421 72 residues pruned to eliminate duplicates Z: 64 50.701 2.242 0.651 0.715 0.968 0.730 CA 1.467 64 residues pruned to eliminate duplicates Z: 179 112.608 2.250 0.984 0.765 0.949 0.601 CA 1.575 180 residues pruned to eliminate duplicates Z: 18 35.701 2.250 0.841 0.930 1.000 0.765 CA 1.462 18 residues pruned to eliminate duplicates Z: 65 56.142 2.232 0.738 0.727 0.969 0.703 CA 1.522 65 residues pruned to eliminate duplicates Z: 181 104.649 2.234 0.891 0.767 0.950 0.589 CA 1.534 181 residues pruned to eliminate duplicates Z: 166 95.045 2.231 0.880 0.762 0.915 0.612 CA 1.527 166 residues pruned to eliminate duplicates Z: 66 52.377 2.215 0.816 0.702 0.923 0.692 CA 1.455 66 residues pruned to eliminate duplicates Z: 134 90.479 2.241 0.914 0.753 0.932 0.624 CA 1.566 134 residues pruned to eliminate duplicates Z: 80 66.061 2.264 0.799 0.769 0.962 0.734 CA 1.495 80 residues pruned to eliminate duplicates Z: 52 46.968 2.230 0.676 0.740 1.000 0.627 CA 1.420 52 residues pruned to eliminate duplicates Z: 73 58.934 2.163 0.867 0.752 0.972 0.750 CA 1.412 73 residues pruned to eliminate duplicates Z: 82 67.787 2.224 0.816 0.776 0.975 0.753 CA 1.498 82 residues pruned to eliminate duplicates Z: 65 57.983 2.217 0.861 0.703 0.984 0.594 CA 1.483 65 residues pruned to eliminate duplicates Z: 82 59.211 2.187 0.749 0.724 0.963 0.704 CA 1.459 82 residues pruned to eliminate duplicates Z: 82 61.219 2.206 0.764 0.729 0.951 0.679 CA 1.497 82 residues pruned to eliminate duplicates Z: 83 63.966 2.204 0.823 0.735 0.963 0.695 CA 1.477 83 residues pruned to eliminate duplicates Z: 63 59.598 2.244 0.859 0.730 0.968 0.597 CA 1.525 63 residues pruned to eliminate duplicates Z: 79 66.493 2.237 0.928 0.741 0.923 0.718 CA 1.524 79 residues pruned to eliminate duplicates Z: 81 67.788 2.174 0.964 0.735 0.938 0.562 CA 1.533 81 residues pruned to eliminate duplicates Z: 119 79.404 2.232 0.801 0.751 0.949 0.661 CA 1.532 119 residues pruned to eliminate duplicates Z: 82 70.538 2.239 0.910 0.770 0.951 0.679 CA 1.518 82 residues pruned to eliminate duplicates Z: 137 87.399 2.234 0.869 0.746 0.941 0.596 CA 1.530 137 residues pruned to eliminate duplicates Z: 82 63.972 2.214 0.827 0.736 0.951 0.630 CA 1.495 82 residues pruned to eliminate duplicates Z: 80 68.150 2.239 0.908 0.757 0.949 0.570 CA 1.504 80 residues pruned to eliminate duplicates Z: 82 66.511 2.216 0.888 0.753 0.951 0.667 CA 1.484 82 residues pruned to eliminate duplicates Z: 106 76.918 2.204 0.932 0.739 0.943 0.610 CA 1.509 106 residues pruned to eliminate duplicates Z: 85 63.490 2.168 0.926 0.709 0.952 0.583 CA 1.441 85 residues pruned to eliminate duplicates Z: 130 95.091 2.240 1.029 0.758 0.938 0.465 CB 1.561 130 residues pruned to eliminate duplicates Z: 187 106.778 2.236 0.929 0.748 0.946 0.554 CA 1.538 187 residues pruned to eliminate duplicates Z: 183 110.494 2.242 0.960 0.774 0.962 0.588 CA 1.522 183 residues pruned to eliminate duplicates Z: 65 55.739 2.221 0.813 0.705 0.938 0.562 CA 1.531 65 residues pruned to eliminate duplicates Z: 66 56.072 2.212 0.860 0.697 0.954 0.538 CA 1.480 66 residues pruned to eliminate duplicates Z: 89 69.424 2.194 0.856 0.733 0.943 0.545 CA 1.563 89 residues pruned to eliminate duplicates Z: 65 56.680 2.210 0.899 0.710 0.922 0.547 CA 1.513 65 residues pruned to eliminate duplicates Z: 65 58.532 2.211 0.911 0.703 0.953 0.562 CA 1.510 65 residues pruned to eliminate duplicates Z: 64 61.312 2.218 0.932 0.721 0.968 0.460 CA 1.525 64 residues pruned to eliminate duplicates Z: 79 75.486 2.248 0.987 0.789 0.974 0.628 CA 1.523 79 residues pruned to eliminate duplicates Z: 67 54.854 2.174 0.764 0.714 0.955 0.652 CA 1.520 67 residues pruned to eliminate duplicates Z: 153 101.068 2.228 0.995 0.766 0.941 0.645 CA 1.548 153 residues pruned to eliminate duplicates Z: 68 62.992 2.174 0.941 0.712 0.970 0.522 CA 1.552 68 residues pruned to eliminate duplicates Z: 64 56.221 2.235 0.741 0.717 0.968 0.651 CA 1.544 64 residues pruned to eliminate duplicates Z: 60 53.311 2.186 0.944 0.688 0.949 0.475 CA 1.449 60 residues pruned to eliminate duplicates Z: 154 107.298 2.237 0.981 0.788 0.961 0.562 CB 1.581 154 residues pruned to eliminate duplicates Z: 65 54.672 2.217 0.810 0.709 0.953 0.609 CA 1.478 65 residues pruned to eliminate duplicates Z: 125 83.873 2.192 0.908 0.728 0.952 0.556 CA 1.542 125 residues pruned to eliminate duplicates Z: 82 67.573 2.234 0.809 0.765 0.975 0.691 CA 1.506 82 residues pruned to eliminate duplicates Z: 123 80.515 2.214 0.856 0.734 0.943 0.615 CA 1.525 123 residues pruned to eliminate duplicates Z: 180 107.233 2.251 0.924 0.765 0.955 0.598 CA 1.531 180 residues pruned to eliminate duplicates Z: 64 58.609 2.239 0.877 0.731 0.937 0.524 CA 1.524 64 residues pruned to eliminate duplicates Z: 83 64.879 2.205 0.861 0.727 0.939 0.646 CA 1.515 83 residues pruned to eliminate duplicates Z: 18 17.804 2.063 0.565 0.578 0.882 0.294 CA 1.406 18 residues pruned to eliminate duplicates Z: 152 100.904 2.248 0.973 0.774 0.954 0.629 CA 1.524 152 residues pruned to eliminate duplicates Z: 80 67.707 2.236 0.912 0.746 0.962 0.709 CA 1.485 80 residues pruned to eliminate duplicates Z: 80 67.586 2.225 0.880 0.740 0.962 0.595 CA 1.524 80 residues pruned to eliminate duplicates Z: 67 55.201 2.181 0.840 0.711 0.955 0.652 CA 1.465 67 residues pruned to eliminate duplicates Z: 80 67.513 2.233 0.836 0.774 0.962 0.646 CA 1.512 80 residues pruned to eliminate duplicates Z: 18 34.360 2.116 1.225 0.839 0.882 0.765 CA 1.498 18 residues pruned to eliminate duplicates Z: 19 35.349 2.091 1.090 0.875 0.944 0.833 CB 1.468 19 residues pruned to eliminate duplicates Z: 18 34.991 2.181 1.100 0.853 0.882 0.647 CB 1.552 18 residues pruned to eliminate duplicates Z: 22 32.780 2.107 0.983 0.819 0.905 0.667 CA 1.434 22 residues pruned to eliminate duplicates Z: 49 39.995 2.123 0.766 0.665 0.917 0.562 CA 1.442 49 residues pruned to eliminate duplicates Z: 20 35.846 2.188 1.033 0.901 0.947 0.632 CA 1.393 20 residues pruned to eliminate duplicates Z: 20 42.242 2.213 1.193 0.943 0.947 0.789 CA 1.461 20 residues pruned to eliminate duplicates Z: 21 42.251 2.174 1.178 0.897 0.950 0.750 CA 1.503 21 residues pruned to eliminate duplicates Z: 21 36.976 2.179 1.104 0.903 0.900 0.700 CA 1.428 21 residues pruned to eliminate duplicates Z: 19 46.005 2.212 1.353 0.927 0.944 0.722 CB 1.546 19 residues pruned to eliminate duplicates Z: 20 43.564 2.198 1.244 0.903 0.947 0.737 CA 1.525 20 residues pruned to eliminate duplicates Z: 20 44.422 2.198 1.299 0.900 0.947 0.684 CA 1.521 20 residues pruned to eliminate duplicates Z: 20 43.976 2.179 1.350 0.949 0.947 0.737 CA 1.435 20 residues pruned to eliminate duplicates Z: 136 89.884 2.203 0.919 0.759 0.963 0.556 CA 1.510 136 residues pruned to eliminate duplicates Z: 86 70.511 2.200 0.945 0.755 0.953 0.588 CA 1.495 86 residues pruned to eliminate duplicates Z: 20 44.057 2.180 1.296 0.894 1.000 0.579 CA 1.448 20 residues pruned to eliminate duplicates Z: 19 50.126 2.259 1.273 0.955 1.000 0.722 CB 1.581 19 residues pruned to eliminate duplicates Z: 48 48.760 2.107 0.853 0.853 0.979 0.617 CA 1.376 48 residues pruned to eliminate duplicates Z: 208 111.698 2.208 0.934 0.773 0.947 0.604 CA 1.509 208 residues pruned to eliminate duplicates Z: 30 31.491 2.072 0.695 0.771 1.000 0.759 CA 1.309 30 residues pruned to eliminate duplicates Z: 27 37.801 2.180 0.764 0.860 1.000 0.885 CA 1.418 27 residues pruned to eliminate duplicates Z: 27 37.795 2.127 0.848 0.859 1.000 0.846 CA 1.388 27 residues pruned to eliminate duplicates Z: 26 42.812 2.189 0.888 0.910 1.000 0.840 CA 1.469 26 residues pruned to eliminate duplicates Z: 26 40.176 2.184 0.899 0.863 1.000 0.680 CA 1.420 26 residues pruned to eliminate duplicates Z: 26 40.715 2.181 0.839 0.862 1.000 0.760 CA 1.491 25 residues pruned to eliminate duplicates Z: 26 40.765 2.150 0.820 0.918 1.000 0.640 CA 1.470 26 residues pruned to eliminate duplicates Z: 25 42.395 2.224 0.950 0.900 0.958 0.625 CA 1.488 25 residues pruned to eliminate duplicates Z: 27 41.636 2.130 0.962 0.891 0.962 0.654 CA 1.461 27 residues pruned to eliminate duplicates Z: 47 61.272 2.158 1.011 0.872 0.978 0.500 CA 1.551 47 residues pruned to eliminate duplicates Z: 26 43.224 2.192 0.938 0.865 1.000 0.680 CA 1.491 26 residues pruned to eliminate duplicates Z: 47 60.678 2.177 1.098 0.874 0.957 0.674 CA 1.490 48 residues pruned to eliminate duplicates Z: 26 41.096 2.164 0.910 0.900 0.960 0.440 CA 1.480 26 residues pruned to eliminate duplicates Z: 27 37.883 2.129 0.913 0.829 0.923 0.385 CA 1.486 27 residues pruned to eliminate duplicates Z: 26 43.648 2.182 1.028 0.851 0.960 0.680 CA 1.522 26 residues pruned to eliminate duplicates Z: 27 37.709 2.162 0.926 0.840 0.923 0.577 CA 1.436 27 residues pruned to eliminate duplicates Z: 27 37.924 2.143 0.863 0.838 0.962 0.731 CA 1.449 27 residues pruned to eliminate duplicates Z: 26 43.185 2.162 1.015 0.897 0.920 0.400 CA 1.542 26 residues pruned to eliminate duplicates Z: 26 39.216 2.177 0.896 0.897 0.920 0.640 CA 1.479 26 residues pruned to eliminate duplicates Z: 26 46.733 2.188 0.973 0.902 1.000 0.680 CA 1.544 26 residues pruned to eliminate duplicates Z: 26 45.043 2.183 0.932 0.900 1.000 0.680 CA 1.525 26 residues pruned to eliminate duplicates Z: 26 42.958 2.164 1.026 0.869 1.000 0.720 CA 1.431 26 residues pruned to eliminate duplicates Z: 26 42.454 2.172 0.931 0.883 0.960 0.760 CA 1.525 26 residues pruned to eliminate duplicates Z: 27 42.296 2.154 0.908 0.876 1.000 0.731 CA 1.467 27 residues pruned to eliminate duplicates Z: 26 39.179 2.152 0.932 0.868 0.920 0.560 CA 1.497 26 residues pruned to eliminate duplicates 207 residues left after pruning, divided into chains as follows: A: 207 CC for partial structure against native data = 44.76 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.656, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.808, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.821, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.838, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.837, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1421 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 36.616 2.095 0.767 0.900 0.923 0.654 CA 1.501 B: 26 40.465 2.135 0.791 0.898 0.960 0.600 CA 1.578 27 residues pruned to eliminate duplicates C: 21 42.446 2.140 1.237 0.936 0.950 0.850 CA 1.454 D: 15 35.656 2.173 1.096 0.905 0.929 0.714 CA 1.605 E: 12 25.545 2.207 1.191 0.857 0.818 0.364 CA 1.434 2 residues pruned to eliminate duplicates F: 19 44.543 2.266 1.143 0.960 1.000 0.833 CA 1.480 19 residues pruned to eliminate duplicates G: 21 36.676 2.109 1.059 0.897 0.950 0.800 CA 1.423 21 residues pruned to eliminate duplicates H: 23 45.768 2.314 0.970 0.908 0.955 0.682 CA 1.593 I: 22 48.788 2.328 1.095 0.908 0.952 0.619 CB 1.627 23 residues pruned to eliminate duplicates J: 24 36.541 2.212 0.834 0.879 0.913 0.826 CA 1.491 24 residues pruned to eliminate duplicates K: 22 39.481 2.327 0.850 0.873 0.952 0.571 CA 1.531 22 residues pruned to eliminate duplicates L: 22 44.304 2.312 0.901 0.917 1.000 0.762 CA 1.552 22 residues pruned to eliminate duplicates M: 27 39.400 2.128 0.851 0.908 0.962 0.808 CA 1.449 27 residues pruned to eliminate duplicates N: 11 24.768 2.144 0.741 0.863 1.000 0.800 CA 1.539 O: 29 48.905 2.264 1.034 0.938 0.964 0.500 CB 1.448 24 residues pruned to eliminate duplicates P: 13 22.845 1.986 1.039 0.764 1.000 0.750 CA 1.288 Q: 31 48.421 2.243 0.802 0.912 0.967 0.800 CA 1.603 R: 108 74.194 2.233 0.706 0.794 0.953 0.729 CA 1.526 82 residues pruned to eliminate duplicates S: 31 57.719 2.274 1.005 0.937 1.000 0.600 CA 1.609 31 residues pruned to eliminate duplicates T: 26 36.283 2.161 0.765 0.907 0.960 0.760 CA 1.409 26 residues pruned to eliminate duplicates U: 12 21.272 2.008 0.615 0.895 0.909 0.727 CB 1.560 12 residues pruned to eliminate duplicates V: 19 35.377 2.178 0.861 0.908 1.000 0.556 CA 1.461 19 residues pruned to eliminate duplicates W: 29 37.896 2.172 0.669 0.898 0.893 0.679 CA 1.583 29 residues pruned to eliminate duplicates X: 21 34.263 2.119 0.917 0.920 0.950 0.800 CA 1.398 21 residues pruned to eliminate duplicates Y: 19 22.716 2.131 0.332 0.918 1.000 1.000 CA 1.331 19 residues pruned to eliminate duplicates Z: 10 21.120 2.313 0.546 0.903 1.000 0.778 CA 1.403 10 residues pruned to eliminate duplicates Z: 11 26.186 2.142 0.825 0.890 1.000 0.900 CA 1.525 11 residues pruned to eliminate duplicates Z: 26 26.977 2.052 0.859 0.873 0.880 0.640 CA 1.170 26 residues pruned to eliminate duplicates Z: 30 39.055 2.149 0.778 0.936 0.897 0.586 CB 1.474 30 residues pruned to eliminate duplicates Z: 26 39.077 2.184 0.686 0.895 1.000 0.680 CA 1.522 26 residues pruned to eliminate duplicates Z: 13 24.907 2.184 0.556 0.900 1.000 0.750 CA 1.511 13 residues pruned to eliminate duplicates Z: 15 34.340 2.102 1.002 0.940 1.000 0.786 CA 1.515 15 residues pruned to eliminate duplicates Z: 12 23.338 2.220 0.661 0.826 1.000 0.636 CA 1.440 12 residues pruned to eliminate duplicates Z: 21 43.550 2.089 1.296 0.937 1.000 0.650 CA 1.413 21 residues pruned to eliminate duplicates Z: 20 25.358 2.113 0.479 0.949 1.000 0.789 CA 1.285 20 residues pruned to eliminate duplicates Z: 13 13.712 2.148 0.367 0.856 0.833 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 27 37.164 2.104 0.800 0.892 0.923 0.462 CA 1.498 27 residues pruned to eliminate duplicates Z: 31 54.688 2.234 0.987 0.932 0.967 0.567 CB 1.624 31 residues pruned to eliminate duplicates Z: 32 43.228 2.175 0.904 0.883 0.903 0.581 CA 1.501 31 residues pruned to eliminate duplicates Z: 19 41.918 2.188 1.187 0.943 0.944 0.556 CA 1.515 19 residues pruned to eliminate duplicates Z: 15 30.865 2.059 1.132 0.900 1.000 0.429 CB 1.343 15 residues pruned to eliminate duplicates Z: 21 44.271 2.373 0.785 0.931 1.000 0.850 CA 1.634 21 residues pruned to eliminate duplicates Z: 30 47.263 2.274 0.892 0.926 0.931 0.759 CA 1.537 31 residues pruned to eliminate duplicates Z: 22 40.829 2.261 0.927 0.922 1.000 0.857 CA 1.438 22 residues pruned to eliminate duplicates Z: 31 52.964 2.262 0.936 0.933 0.933 0.567 CA 1.651 31 residues pruned to eliminate duplicates Z: 30 54.462 2.275 1.157 0.936 0.966 0.621 CB 1.487 29 residues pruned to eliminate duplicates Z: 20 41.251 2.181 0.995 0.951 1.000 0.579 CA 1.499 20 residues pruned to eliminate duplicates Z: 10 18.369 2.120 0.694 0.852 0.889 0.889 CA 1.419 10 residues pruned to eliminate duplicates Z: 17 28.940 2.265 0.518 0.931 0.938 0.875 CA 1.569 17 residues pruned to eliminate duplicates Z: 18 26.594 2.159 0.701 0.908 1.000 0.765 CA 1.248 18 residues pruned to eliminate duplicates Z: 32 47.341 2.192 0.946 0.910 0.935 0.677 CB 1.512 32 residues pruned to eliminate duplicates Z: 17 18.870 2.102 0.364 0.821 1.000 0.688 CA 1.246 17 residues pruned to eliminate duplicates Z: 27 34.237 2.110 0.712 0.900 0.923 0.692 CA 1.439 27 residues pruned to eliminate duplicates Z: 20 35.419 2.136 0.938 0.939 0.947 0.368 CB 1.439 20 residues pruned to eliminate duplicates Z: 7 8.357 1.817 0.361 0.696 0.833 0.333 CA 1.384 7 residues pruned to eliminate duplicates Z: 32 59.274 2.207 1.321 0.921 0.968 0.516 CA 1.511 32 residues pruned to eliminate duplicates Z: 11 21.268 2.121 0.823 0.911 0.900 0.500 CB 1.370 11 residues pruned to eliminate duplicates Z: 13 22.455 2.237 0.377 0.872 1.000 0.917 CA 1.534 13 residues pruned to eliminate duplicates Z: 19 43.049 2.245 1.134 0.947 1.000 0.944 CA 1.464 19 residues pruned to eliminate duplicates Z: 18 34.419 2.123 0.901 0.925 1.000 0.824 CA 1.452 18 residues pruned to eliminate duplicates Z: 24 41.368 2.200 0.978 0.901 0.957 0.696 CA 1.480 24 residues pruned to eliminate duplicates Z: 18 33.157 2.226 0.906 0.906 0.882 0.647 CA 1.527 18 residues pruned to eliminate duplicates Z: 22 35.680 2.278 0.731 0.908 0.905 0.429 CB 1.550 22 residues pruned to eliminate duplicates Z: 11 21.808 2.047 0.678 0.911 1.000 0.700 CA 1.424 11 residues pruned to eliminate duplicates Z: 17 25.730 2.268 0.416 0.917 0.875 0.688 CA 1.616 17 residues pruned to eliminate duplicates Z: 31 38.920 2.160 0.988 0.854 0.867 0.633 CA 1.410 31 residues pruned to eliminate duplicates Z: 31 52.969 2.241 1.065 0.912 0.933 0.500 CB 1.585 31 residues pruned to eliminate duplicates Z: 24 31.406 2.128 0.646 0.924 0.957 0.783 CA 1.373 24 residues pruned to eliminate duplicates Z: 31 53.687 2.237 0.927 0.930 1.000 0.567 CA 1.590 31 residues pruned to eliminate duplicates Z: 19 33.390 2.156 0.650 0.924 1.000 0.722 CA 1.554 23 residues pruned to eliminate duplicates Z: 21 33.857 2.110 0.968 0.917 0.950 0.850 CA 1.354 21 residues pruned to eliminate duplicates Z: 30 48.278 2.220 1.042 0.895 0.931 0.552 CA 1.523 30 residues pruned to eliminate duplicates Z: 19 35.066 2.224 0.755 0.955 1.000 0.833 CA 1.455 19 residues pruned to eliminate duplicates Z: 14 19.684 2.036 0.620 0.823 0.923 0.615 CA 1.355 14 residues pruned to eliminate duplicates Z: 32 53.486 2.202 1.028 0.918 0.968 0.452 CA 1.568 32 residues pruned to eliminate duplicates Z: 25 24.585 1.944 0.630 0.774 0.958 0.708 CA 1.297 Z: 23 43.646 2.213 1.154 0.924 0.955 0.636 CA 1.436 23 residues pruned to eliminate duplicates Z: 17 37.802 2.233 0.814 0.908 1.000 0.562 CB 1.658 17 residues pruned to eliminate duplicates Z: 14 25.256 2.092 0.940 0.801 1.000 0.615 CA 1.326 14 residues pruned to eliminate duplicates Z: 21 43.903 2.259 0.987 0.905 1.000 0.700 CA 1.557 21 residues pruned to eliminate duplicates Z: 21 42.363 2.351 0.846 0.897 0.950 0.500 CB 1.644 21 residues pruned to eliminate duplicates Z: 25 36.877 2.172 0.743 0.908 0.958 0.792 CA 1.473 25 residues pruned to eliminate duplicates Z: 22 32.609 2.250 0.750 0.921 0.952 0.810 CA 1.335 22 residues pruned to eliminate duplicates Z: 23 34.608 2.293 0.552 0.925 1.000 0.864 CA 1.456 23 residues pruned to eliminate duplicates Z: 21 48.070 2.135 1.399 0.939 0.950 0.600 CA 1.536 21 residues pruned to eliminate duplicates Z: 26 34.329 2.133 0.621 0.900 1.000 0.880 CA 1.419 26 residues pruned to eliminate duplicates Z: 31 47.500 2.121 1.030 0.929 0.933 0.367 CB 1.510 31 residues pruned to eliminate duplicates Z: 27 30.895 2.106 0.552 0.892 0.962 0.846 CA 1.384 27 residues pruned to eliminate duplicates Z: 25 32.633 2.196 0.564 0.928 1.000 0.875 CA 1.358 25 residues pruned to eliminate duplicates Z: 12 19.283 2.043 0.558 0.882 0.909 0.545 CB 1.454 12 residues pruned to eliminate duplicates Z: 24 40.523 2.212 0.855 0.922 0.957 0.435 CA 1.513 24 residues pruned to eliminate duplicates Z: 23 30.504 2.082 0.843 0.814 0.955 0.636 CA 1.351 25 residues pruned to eliminate duplicates Z: 12 15.455 1.996 0.615 0.760 0.727 0.364 CA 1.577 12 residues pruned to eliminate duplicates Z: 30 59.233 2.303 1.220 0.940 0.966 0.690 CA 1.548 30 residues pruned to eliminate duplicates Z: 125 80.963 2.248 0.771 0.747 0.935 0.556 CA 1.565 115 residues pruned to eliminate duplicates Z: 17 35.191 2.283 0.789 0.917 0.938 0.562 CA 1.621 17 residues pruned to eliminate duplicates Z: 32 51.256 2.214 1.084 0.877 0.935 0.355 CB 1.549 32 residues pruned to eliminate duplicates Z: 26 30.985 1.959 0.834 0.808 0.920 0.680 CB 1.434 23 residues pruned to eliminate duplicates Z: 23 27.135 2.065 0.647 0.844 0.955 0.773 CA 1.326 23 residues pruned to eliminate duplicates Z: 30 51.181 2.282 0.959 0.934 0.966 0.586 CA 1.535 30 residues pruned to eliminate duplicates Z: 17 33.182 2.283 0.707 0.928 0.938 0.812 CA 1.590 17 residues pruned to eliminate duplicates Z: 19 35.142 2.074 0.854 0.948 1.000 0.444 CA 1.487 19 residues pruned to eliminate duplicates Z: 22 30.615 2.104 0.741 0.835 0.905 0.476 CB 1.510 22 residues pruned to eliminate duplicates Z: 18 22.831 2.207 0.322 0.922 0.941 0.941 CA 1.418 18 residues pruned to eliminate duplicates Z: 19 21.447 1.783 0.900 0.858 0.889 0.556 CA 1.237 19 residues pruned to eliminate duplicates Z: 23 35.749 2.249 0.782 0.909 0.909 0.727 CA 1.485 23 residues pruned to eliminate duplicates Z: 21 28.177 2.105 0.777 0.829 1.000 0.800 CA 1.268 21 residues pruned to eliminate duplicates Z: 21 32.154 2.101 0.805 0.806 1.000 0.600 CA 1.452 21 residues pruned to eliminate duplicates Z: 27 40.374 2.093 0.899 0.901 0.962 0.577 CA 1.479 26 residues pruned to eliminate duplicates Z: 171 84.033 2.226 0.657 0.738 0.947 0.671 CA 1.490 172 residues pruned to eliminate duplicates Z: 14 36.008 2.308 1.088 0.907 0.923 0.769 CA 1.595 14 residues pruned to eliminate duplicates Z: 31 37.837 2.131 0.818 0.867 0.933 0.700 CA 1.397 31 residues pruned to eliminate duplicates Z: 23 28.013 2.000 0.808 0.773 0.955 0.591 CA 1.360 23 residues pruned to eliminate duplicates Z: 11 12.485 1.924 0.472 0.724 0.900 0.900 CA 1.265 11 residues pruned to eliminate duplicates Z: 16 31.091 2.310 0.624 0.939 0.933 0.867 CA 1.593 16 residues pruned to eliminate duplicates Z: 30 51.922 2.176 1.073 0.932 0.931 0.414 CB 1.604 30 residues pruned to eliminate duplicates Z: 23 29.505 2.067 0.747 0.822 1.000 0.727 CA 1.318 23 residues pruned to eliminate duplicates Z: 31 51.550 2.195 1.270 0.885 0.933 0.400 CB 1.461 31 residues pruned to eliminate duplicates Z: 21 32.996 2.125 0.787 0.790 0.950 0.550 CA 1.585 21 residues pruned to eliminate duplicates Z: 23 41.923 2.289 0.949 0.896 0.909 0.864 CA 1.579 23 residues pruned to eliminate duplicates Z: 23 28.227 2.042 0.818 0.808 1.000 0.591 CA 1.240 23 residues pruned to eliminate duplicates Z: 78 64.781 2.256 0.794 0.748 0.961 0.740 CA 1.521 78 residues pruned to eliminate duplicates Z: 24 25.816 2.037 0.669 0.810 1.000 0.652 CA 1.209 24 residues pruned to eliminate duplicates Z: 22 41.384 2.265 0.996 0.921 0.952 0.667 CA 1.475 22 residues pruned to eliminate duplicates Z: 30 55.067 2.298 1.099 0.925 0.966 0.621 CA 1.541 30 residues pruned to eliminate duplicates Z: 25 36.965 2.158 0.774 0.918 0.958 0.875 CA 1.450 25 residues pruned to eliminate duplicates Z: 12 14.953 1.988 0.258 0.891 1.000 0.909 CB 1.296 12 residues pruned to eliminate duplicates Z: 7 6.410 2.062 0.776 0.739 0.833 0.667 CB 0.692 7 residues pruned to eliminate duplicates Z: 23 26.109 2.003 0.790 0.796 1.000 0.636 CA 1.197 23 residues pruned to eliminate duplicates Z: 20 48.461 2.184 1.297 0.954 1.000 0.526 CA 1.525 20 residues pruned to eliminate duplicates Z: 25 30.751 2.195 0.504 0.886 0.958 0.875 CA 1.431 25 residues pruned to eliminate duplicates Z: 16 37.083 2.227 1.177 0.841 0.867 0.600 CA 1.698 16 residues pruned to eliminate duplicates Z: 28 37.963 2.097 0.735 0.900 1.000 0.741 CA 1.434 28 residues pruned to eliminate duplicates Z: 26 33.192 2.150 0.576 0.890 1.000 0.720 CA 1.409 26 residues pruned to eliminate duplicates Z: 23 33.203 2.217 0.618 0.941 0.955 0.864 CA 1.435 23 residues pruned to eliminate duplicates Z: 19 30.903 2.183 0.680 0.928 1.000 0.889 CA 1.391 19 residues pruned to eliminate duplicates Z: 20 45.626 2.105 1.432 0.928 0.947 0.737 CA 1.511 20 residues pruned to eliminate duplicates Z: 26 36.722 2.123 0.860 0.893 0.880 0.440 CA 1.517 26 residues pruned to eliminate duplicates Z: 21 26.689 1.990 0.937 0.894 0.750 0.550 CB 1.481 21 residues pruned to eliminate duplicates Z: 17 29.914 2.182 0.758 0.891 1.000 0.875 CA 1.402 17 residues pruned to eliminate duplicates Z: 11 17.784 2.051 0.839 0.860 0.800 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 33 36.438 2.252 0.723 0.708 0.969 0.656 CA 1.419 33 residues pruned to eliminate duplicates Z: 31 39.207 2.198 0.752 0.907 0.967 0.800 CA 1.367 31 residues pruned to eliminate duplicates Z: 18 24.070 2.200 0.364 0.918 1.000 0.941 CA 1.371 18 residues pruned to eliminate duplicates Z: 12 28.316 2.217 0.997 0.846 1.000 0.455 CA 1.433 12 residues pruned to eliminate duplicates Z: 26 25.663 1.904 0.763 0.824 0.920 0.720 CA 1.255 26 residues pruned to eliminate duplicates Z: 27 35.966 2.130 0.677 0.909 1.000 0.808 CA 1.402 27 residues pruned to eliminate duplicates Z: 20 43.751 2.160 1.339 0.939 0.947 0.579 CA 1.458 20 residues pruned to eliminate duplicates Z: 16 25.987 2.053 0.959 0.830 0.933 0.467 CB 1.344 16 residues pruned to eliminate duplicates Z: 28 31.954 2.078 0.590 0.885 0.963 0.778 CA 1.395 28 residues pruned to eliminate duplicates Z: 30 42.978 2.128 0.953 0.921 0.931 0.759 CB 1.451 30 residues pruned to eliminate duplicates Z: 64 56.288 2.237 0.702 0.736 0.984 0.635 CA 1.531 64 residues pruned to eliminate duplicates Z: 83 62.562 2.223 0.775 0.739 0.951 0.732 CA 1.486 83 residues pruned to eliminate duplicates Z: 6 4.124 1.978 -0.191 0.800 0.800 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 31 49.575 2.211 1.174 0.899 0.967 0.533 CA 1.392 31 residues pruned to eliminate duplicates Z: 136 94.078 2.235 0.924 0.775 0.941 0.496 CA 1.570 136 residues pruned to eliminate duplicates Z: 13 32.305 2.205 1.123 0.936 0.917 0.417 CB 1.513 13 residues pruned to eliminate duplicates Z: 61 56.300 2.228 0.788 0.827 0.967 0.767 CA 1.422 63 residues pruned to eliminate duplicates Z: 31 54.673 2.206 0.996 0.925 1.000 0.633 CA 1.591 31 residues pruned to eliminate duplicates Z: 16 19.286 1.993 0.351 0.903 0.933 0.867 CA 1.413 16 residues pruned to eliminate duplicates Z: 26 41.854 2.200 0.787 0.910 1.000 0.800 CA 1.511 26 residues pruned to eliminate duplicates Z: 6 7.959 1.607 0.341 0.829 1.000 1.000 CA 1.243 6 residues pruned to eliminate duplicates Z: 31 44.877 2.121 0.861 0.919 0.967 0.533 CA 1.514 31 residues pruned to eliminate duplicates Z: 31 49.808 2.187 0.980 0.917 1.000 0.633 CA 1.483 31 residues pruned to eliminate duplicates Z: 30 45.974 2.169 0.908 0.936 0.931 0.483 CB 1.543 30 residues pruned to eliminate duplicates Z: 25 27.639 2.090 0.739 0.921 0.958 0.792 CA 1.140 25 residues pruned to eliminate duplicates Z: 27 27.253 2.062 0.589 0.869 0.962 0.808 CA 1.239 27 residues pruned to eliminate duplicates Z: 26 31.618 2.130 0.716 0.885 0.920 0.840 CA 1.359 26 residues pruned to eliminate duplicates Z: 29 29.593 2.131 0.574 0.923 0.929 0.786 CA 1.262 29 residues pruned to eliminate duplicates Z: 16 26.466 2.096 0.900 0.922 0.933 0.733 CA 1.293 16 residues pruned to eliminate duplicates Z: 17 29.108 2.195 0.872 0.921 0.938 0.688 CA 1.329 17 residues pruned to eliminate duplicates Z: 27 39.402 2.144 0.833 0.894 0.962 0.615 CA 1.467 27 residues pruned to eliminate duplicates Z: 17 29.230 2.044 0.898 0.813 1.000 0.750 CA 1.435 17 residues pruned to eliminate duplicates Z: 18 45.357 2.259 1.146 0.947 1.000 0.765 CA 1.568 18 residues pruned to eliminate duplicates Z: 30 45.369 2.194 0.899 0.886 1.000 0.759 CA 1.459 30 residues pruned to eliminate duplicates Z: 20 20.976 2.050 0.388 0.917 1.000 0.895 CA 1.193 20 residues pruned to eliminate duplicates Z: 85 76.625 2.249 0.911 0.781 0.940 0.512 CA 1.615 85 residues pruned to eliminate duplicates Z: 9 14.719 2.195 0.240 0.893 1.000 0.750 CA 1.373 9 residues pruned to eliminate duplicates Z: 48 55.843 2.295 0.767 0.793 0.979 0.617 CA 1.587 48 residues pruned to eliminate duplicates Z: 65 60.912 2.226 0.963 0.792 0.922 0.531 CA 1.463 65 residues pruned to eliminate duplicates Z: 26 31.314 2.123 0.520 0.890 1.000 0.800 CA 1.396 26 residues pruned to eliminate duplicates Z: 31 58.386 2.222 1.314 0.916 1.000 0.400 CB 1.464 31 residues pruned to eliminate duplicates Z: 14 10.558 1.862 0.398 0.617 0.923 0.692 CA 1.090 14 residues pruned to eliminate duplicates Z: 31 42.308 2.152 0.853 0.886 0.967 0.767 CA 1.446 31 residues pruned to eliminate duplicates Z: 94 58.268 2.143 0.691 0.714 0.946 0.688 CA 1.451 94 residues pruned to eliminate duplicates Z: 14 9.544 1.702 0.546 0.660 0.846 0.538 CB 1.025 14 residues pruned to eliminate duplicates Z: 112 76.078 2.232 0.805 0.741 0.946 0.730 CA 1.526 112 residues pruned to eliminate duplicates Z: 36 37.348 2.145 0.884 0.685 0.971 0.571 CA 1.357 37 residues pruned to eliminate duplicates Z: 19 22.218 2.077 0.473 0.908 0.944 0.667 CA 1.287 19 residues pruned to eliminate duplicates Z: 32 50.198 2.183 1.093 0.912 0.871 0.516 CA 1.604 32 residues pruned to eliminate duplicates Z: 6 5.943 1.681 0.023 0.775 1.000 0.800 CA 1.212 6 residues pruned to eliminate duplicates Z: 17 25.210 2.036 1.224 0.673 0.875 0.625 CA 1.356 17 residues pruned to eliminate duplicates Z: 21 46.057 2.315 1.027 0.933 0.950 0.550 CA 1.611 21 residues pruned to eliminate duplicates Z: 26 40.215 2.087 0.888 0.875 1.000 0.640 CB 1.485 26 residues pruned to eliminate duplicates Z: 83 65.106 2.219 0.744 0.748 0.939 0.646 CA 1.585 83 residues pruned to eliminate duplicates Z: 31 43.462 2.153 0.900 0.858 0.967 0.767 CA 1.478 31 residues pruned to eliminate duplicates Z: 21 39.028 2.080 1.177 0.939 0.950 0.400 CA 1.410 21 residues pruned to eliminate duplicates Z: 16 31.019 2.149 0.871 0.891 0.933 0.867 CA 1.534 16 residues pruned to eliminate duplicates Z: 20 33.022 2.090 1.193 0.729 0.895 0.474 CA 1.504 20 residues pruned to eliminate duplicates Z: 23 33.829 2.266 0.871 0.883 0.909 0.818 CA 1.353 23 residues pruned to eliminate duplicates Z: 9 11.950 2.101 0.364 0.870 0.750 0.750 CB 1.435 9 residues pruned to eliminate duplicates Z: 123 82.274 2.178 0.847 0.743 0.943 0.590 CA 1.580 123 residues pruned to eliminate duplicates Z: 109 72.364 2.197 0.754 0.733 0.954 0.620 CA 1.537 109 residues pruned to eliminate duplicates Z: 21 33.799 2.208 0.697 0.882 1.000 0.850 CA 1.459 21 residues pruned to eliminate duplicates Z: 29 39.102 2.291 0.649 0.784 0.964 0.679 CA 1.580 29 residues pruned to eliminate duplicates Z: 22 30.141 2.022 0.831 0.816 0.952 0.571 CA 1.418 22 residues pruned to eliminate duplicates Z: 62 59.379 2.198 0.906 0.782 0.967 0.656 CA 1.464 62 residues pruned to eliminate duplicates Z: 40 47.243 2.195 0.765 0.805 0.974 0.692 CA 1.536 40 residues pruned to eliminate duplicates Z: 6 6.154 1.786 0.287 0.426 1.000 1.000 CB 1.293 Z: 22 40.057 2.328 0.868 0.934 0.952 0.714 CA 1.472 22 residues pruned to eliminate duplicates Z: 8 7.123 1.660 0.282 0.492 1.000 0.714 CB 1.275 6 residues pruned to eliminate duplicates Z: 25 41.119 2.173 0.960 0.900 0.958 0.750 CA 1.468 25 residues pruned to eliminate duplicates Z: 6 4.132 1.695 0.241 0.379 0.800 0.800 CA 1.250 6 residues pruned to eliminate duplicates Z: 21 28.855 2.156 0.645 0.816 0.950 0.450 CA 1.455 21 residues pruned to eliminate duplicates Z: 33 22.783 1.958 0.490 0.536 0.969 0.406 CA 1.375 33 residues pruned to eliminate duplicates Z: 12 25.337 2.248 0.891 0.829 1.000 0.727 CA 1.352 12 residues pruned to eliminate duplicates Z: 92 86.693 2.253 1.061 0.778 0.967 0.473 CA 1.583 92 residues pruned to eliminate duplicates Z: 12 12.741 1.796 0.439 0.767 0.909 0.818 CA 1.291 12 residues pruned to eliminate duplicates Z: 28 47.555 2.200 1.202 0.914 0.926 0.593 CB 1.442 28 residues pruned to eliminate duplicates Z: 7 4.581 1.829 0.347 0.269 0.833 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 26 38.806 2.137 0.852 0.903 0.920 0.600 CB 1.519 27 residues pruned to eliminate duplicates Z: 19 25.190 1.977 1.023 0.778 0.889 0.722 CA 1.307 19 residues pruned to eliminate duplicates Z: 26 28.571 1.954 0.836 0.831 1.000 0.720 CA 1.196 23 residues pruned to eliminate duplicates Z: 46 58.227 2.252 0.953 0.801 0.956 0.533 CA 1.587 46 residues pruned to eliminate duplicates Z: 25 32.585 2.191 0.620 0.761 0.958 0.667 CA 1.550 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 179 93.990 2.243 0.749 0.764 0.955 0.697 CA 1.487 179 residues pruned to eliminate duplicates Z: 71 54.396 2.221 0.762 0.785 0.943 0.729 CA 1.371 61 residues pruned to eliminate duplicates Z: 21 27.786 2.005 0.841 0.815 0.950 0.500 CB 1.347 21 residues pruned to eliminate duplicates Z: 31 33.271 2.178 0.721 0.745 0.900 0.600 CA 1.447 31 residues pruned to eliminate duplicates Z: 100 68.378 2.247 0.735 0.783 0.929 0.717 CA 1.478 100 residues pruned to eliminate duplicates Z: 46 49.435 2.259 0.961 0.763 0.933 0.622 CA 1.411 46 residues pruned to eliminate duplicates Z: 80 57.353 2.211 0.733 0.775 0.962 0.734 CA 1.373 80 residues pruned to eliminate duplicates Z: 49 45.751 2.187 0.922 0.759 0.938 0.771 CA 1.331 49 residues pruned to eliminate duplicates Z: 181 97.783 2.257 0.781 0.762 0.967 0.722 CA 1.486 195 residues pruned to eliminate duplicates Z: 14 24.942 2.091 1.087 0.755 0.923 0.615 CA 1.368 14 residues pruned to eliminate duplicates Z: 154 86.882 2.233 0.754 0.768 0.980 0.693 CA 1.442 154 residues pruned to eliminate duplicates Z: 180 103.944 2.270 0.825 0.778 0.966 0.737 CA 1.517 180 residues pruned to eliminate duplicates Z: 46 51.400 2.275 0.913 0.769 1.000 0.733 CA 1.387 46 residues pruned to eliminate duplicates Z: 164 92.533 2.255 0.763 0.762 0.969 0.718 CA 1.491 164 residues pruned to eliminate duplicates Z: 22 32.665 2.161 0.817 0.775 0.952 0.571 CA 1.495 22 residues pruned to eliminate duplicates Z: 26 26.741 1.930 0.771 0.804 0.960 0.600 CA 1.250 26 residues pruned to eliminate duplicates Z: 52 49.918 2.204 0.919 0.757 0.961 0.706 CA 1.368 52 residues pruned to eliminate duplicates Z: 46 53.579 2.279 0.998 0.774 0.933 0.756 CA 1.474 46 residues pruned to eliminate duplicates Z: 56 59.848 2.293 0.957 0.799 0.964 0.691 CA 1.437 56 residues pruned to eliminate duplicates Z: 11 27.441 2.154 0.770 0.876 1.000 0.900 CA 1.654 11 residues pruned to eliminate duplicates Z: 44 57.125 2.278 1.100 0.772 0.977 0.698 CA 1.466 44 residues pruned to eliminate duplicates Z: 96 64.769 2.224 0.748 0.782 0.958 0.747 CA 1.392 79 residues pruned to eliminate duplicates Z: 11 27.756 2.162 0.967 0.880 0.900 0.600 CA 1.661 11 residues pruned to eliminate duplicates Z: 185 97.453 2.220 0.831 0.764 0.973 0.766 CA 1.437 185 residues pruned to eliminate duplicates Z: 84 60.338 2.220 0.742 0.774 0.964 0.759 CA 1.394 84 residues pruned to eliminate duplicates Z: 81 62.121 2.222 0.832 0.767 0.938 0.738 CA 1.436 81 residues pruned to eliminate duplicates Z: 183 102.784 2.246 0.871 0.764 0.973 0.714 CA 1.475 183 residues pruned to eliminate duplicates Z: 207 105.921 2.235 0.783 0.782 0.966 0.704 CA 1.495 207 residues pruned to eliminate duplicates Z: 179 95.577 2.248 0.787 0.759 0.955 0.691 CA 1.483 179 residues pruned to eliminate duplicates Z: 56 56.455 2.267 0.922 0.787 0.945 0.655 CA 1.437 56 residues pruned to eliminate duplicates Z: 167 91.782 2.248 0.725 0.763 0.970 0.693 CA 1.499 167 residues pruned to eliminate duplicates Z: 45 52.128 2.271 0.960 0.773 0.955 0.636 CA 1.453 45 residues pruned to eliminate duplicates Z: 32 44.765 2.270 0.919 0.837 0.935 0.742 CA 1.476 32 residues pruned to eliminate duplicates Z: 58 58.199 2.220 1.014 0.759 0.947 0.684 CA 1.446 58 residues pruned to eliminate duplicates Z: 77 62.137 2.272 0.750 0.793 0.974 0.697 CA 1.424 77 residues pruned to eliminate duplicates Z: 49 56.241 2.268 0.873 0.811 0.958 0.792 CA 1.520 49 residues pruned to eliminate duplicates Z: 181 92.509 2.224 0.811 0.734 0.933 0.694 CA 1.487 181 residues pruned to eliminate duplicates Z: 165 88.606 2.250 0.754 0.749 0.945 0.683 CA 1.485 165 residues pruned to eliminate duplicates Z: 81 68.810 2.286 0.816 0.788 0.988 0.713 CA 1.457 81 residues pruned to eliminate duplicates Z: 72 64.051 2.245 0.755 0.802 0.958 0.676 CA 1.546 72 residues pruned to eliminate duplicates Z: 59 56.576 2.234 0.891 0.793 0.948 0.586 CA 1.434 59 residues pruned to eliminate duplicates Z: 32 41.414 2.254 0.791 0.852 0.935 0.645 CA 1.457 32 residues pruned to eliminate duplicates Z: 177 102.040 2.251 0.833 0.766 0.949 0.676 CA 1.551 177 residues pruned to eliminate duplicates Z: 163 97.909 2.270 0.832 0.769 0.951 0.710 CA 1.533 163 residues pruned to eliminate duplicates Z: 179 102.008 2.251 0.837 0.793 0.955 0.674 CA 1.497 179 residues pruned to eliminate duplicates Z: 181 97.779 2.254 0.789 0.762 0.944 0.683 CA 1.516 181 residues pruned to eliminate duplicates Z: 93 71.355 2.213 0.884 0.777 0.924 0.707 CA 1.512 93 residues pruned to eliminate duplicates Z: 80 69.146 2.253 0.923 0.774 0.962 0.570 CA 1.466 80 residues pruned to eliminate duplicates Z: 76 72.782 2.291 0.912 0.792 0.960 0.600 CA 1.546 76 residues pruned to eliminate duplicates Z: 166 106.425 2.263 0.896 0.789 0.970 0.642 CA 1.546 166 residues pruned to eliminate duplicates Z: 31 41.435 2.335 0.793 0.773 0.900 0.633 CA 1.577 31 residues pruned to eliminate duplicates Z: 207 105.928 2.234 0.812 0.787 0.951 0.675 CA 1.490 207 residues pruned to eliminate duplicates Z: 52 61.333 2.269 0.996 0.800 0.961 0.549 CA 1.518 52 residues pruned to eliminate duplicates Z: 169 93.363 2.228 0.825 0.756 0.958 0.708 CA 1.471 169 residues pruned to eliminate duplicates Z: 33 42.329 2.247 0.858 0.753 0.906 0.781 CB 1.578 33 residues pruned to eliminate duplicates Z: 73 64.342 2.271 0.951 0.729 0.944 0.528 CA 1.474 73 residues pruned to eliminate duplicates Z: 47 53.506 2.269 0.897 0.788 0.957 0.609 CA 1.488 47 residues pruned to eliminate duplicates Z: 164 98.032 2.261 0.878 0.761 0.945 0.663 CA 1.518 164 residues pruned to eliminate duplicates Z: 139 88.201 2.234 0.812 0.761 0.957 0.638 CA 1.537 139 residues pruned to eliminate duplicates Z: 78 67.448 2.254 0.915 0.782 0.935 0.623 CA 1.485 78 residues pruned to eliminate duplicates Z: 178 100.083 2.216 0.851 0.770 0.944 0.605 CA 1.530 178 residues pruned to eliminate duplicates Z: 124 82.672 2.251 0.834 0.775 0.943 0.602 CA 1.502 124 residues pruned to eliminate duplicates Z: 135 95.005 2.266 0.870 0.770 0.970 0.687 CA 1.572 135 residues pruned to eliminate duplicates Z: 15 24.996 2.196 0.728 0.794 0.929 0.786 CA 1.465 15 residues pruned to eliminate duplicates Z: 77 73.980 2.281 1.064 0.783 0.908 0.553 CA 1.548 77 residues pruned to eliminate duplicates Z: 37 46.704 2.244 1.020 0.770 0.889 0.556 CB 1.521 37 residues pruned to eliminate duplicates Z: 165 97.194 2.254 0.825 0.760 0.957 0.616 CA 1.529 165 residues pruned to eliminate duplicates Z: 168 101.541 2.238 0.906 0.763 0.946 0.647 CA 1.543 168 residues pruned to eliminate duplicates Z: 33 45.826 2.300 0.968 0.785 0.906 0.594 CB 1.537 33 residues pruned to eliminate duplicates Z: 166 106.902 2.266 0.936 0.792 0.964 0.636 CA 1.524 166 residues pruned to eliminate duplicates Z: 155 92.315 2.231 0.860 0.762 0.935 0.623 CA 1.519 155 residues pruned to eliminate duplicates Z: 87 66.329 2.228 0.797 0.754 0.930 0.663 CA 1.532 87 residues pruned to eliminate duplicates Z: 166 99.134 2.249 0.865 0.758 0.964 0.582 CA 1.517 182 residues pruned to eliminate duplicates Z: 30 50.234 2.284 0.897 0.918 0.931 0.552 CB 1.630 30 residues pruned to eliminate duplicates Z: 171 97.974 2.242 0.863 0.743 0.929 0.600 CA 1.557 173 residues pruned to eliminate duplicates Z: 20 34.907 2.138 0.947 0.909 0.947 0.579 CA 1.441 20 residues pruned to eliminate duplicates Z: 191 104.103 2.219 0.894 0.741 0.947 0.558 CA 1.528 191 residues pruned to eliminate duplicates Z: 153 101.650 2.257 0.939 0.780 0.947 0.586 CA 1.554 153 residues pruned to eliminate duplicates Z: 164 106.904 2.265 0.928 0.789 0.957 0.558 CA 1.554 172 residues pruned to eliminate duplicates Z: 30 59.194 2.287 1.111 0.929 0.966 0.552 CB 1.651 30 residues pruned to eliminate duplicates Z: 124 77.504 2.219 0.823 0.726 0.927 0.634 CA 1.520 124 residues pruned to eliminate duplicates Z: 166 98.141 2.243 0.839 0.759 0.964 0.539 CA 1.527 166 residues pruned to eliminate duplicates Z: 182 108.948 2.252 0.909 0.781 0.956 0.564 CA 1.539 182 residues pruned to eliminate duplicates Z: 31 57.088 2.226 1.143 0.934 0.967 0.367 CB 1.577 31 residues pruned to eliminate duplicates Z: 122 81.688 2.239 0.812 0.740 0.934 0.612 CA 1.580 122 residues pruned to eliminate duplicates Z: 122 84.259 2.232 0.844 0.769 0.950 0.587 CA 1.544 122 residues pruned to eliminate duplicates Z: 168 99.959 2.236 0.937 0.741 0.940 0.575 CA 1.530 166 residues pruned to eliminate duplicates Z: 32 43.697 2.063 1.032 0.907 0.968 0.581 CB 1.374 32 residues pruned to eliminate duplicates Z: 153 99.544 2.237 0.929 0.771 0.928 0.566 CA 1.586 153 residues pruned to eliminate duplicates Z: 66 49.429 2.139 0.752 0.698 0.877 0.477 CA 1.557 66 residues pruned to eliminate duplicates Z: 177 104.077 2.250 0.849 0.774 0.966 0.545 CA 1.532 177 residues pruned to eliminate duplicates Z: 136 91.235 2.247 0.881 0.750 0.948 0.563 CA 1.568 136 residues pruned to eliminate duplicates Z: 84 68.133 2.237 0.737 0.730 1.000 0.639 CA 1.565 84 residues pruned to eliminate duplicates Z: 158 100.879 2.263 0.905 0.755 0.955 0.567 CA 1.558 158 residues pruned to eliminate duplicates Z: 181 108.915 2.260 0.893 0.779 0.961 0.656 CA 1.544 181 residues pruned to eliminate duplicates Z: 90 64.261 2.175 0.764 0.736 0.955 0.742 CA 1.505 90 residues pruned to eliminate duplicates Z: 184 106.298 2.230 0.947 0.755 0.945 0.656 CA 1.525 185 residues pruned to eliminate duplicates Z: 6 7.414 1.787 0.328 0.676 1.000 0.000 CB 1.188 6 residues pruned to eliminate duplicates Z: 209 111.312 2.236 0.860 0.768 0.957 0.615 CA 1.530 209 residues pruned to eliminate duplicates Z: 48 42.552 2.133 0.723 0.735 0.957 0.532 CA 1.428 48 residues pruned to eliminate duplicates Z: 164 104.690 2.268 0.925 0.760 0.957 0.595 CA 1.557 164 residues pruned to eliminate duplicates Z: 84 65.001 2.238 0.748 0.741 0.928 0.651 CA 1.584 84 residues pruned to eliminate duplicates Z: 62 57.285 2.269 0.712 0.751 0.967 0.672 CA 1.561 62 residues pruned to eliminate duplicates Z: 62 53.347 2.269 0.693 0.757 0.951 0.754 CA 1.488 62 residues pruned to eliminate duplicates Z: 65 55.294 2.258 0.651 0.706 0.953 0.656 CA 1.612 65 residues pruned to eliminate duplicates Z: 167 95.681 2.215 0.881 0.731 0.946 0.572 CA 1.531 167 residues pruned to eliminate duplicates Z: 65 53.468 2.248 0.661 0.709 0.953 0.688 CA 1.554 65 residues pruned to eliminate duplicates Z: 66 56.663 2.226 0.759 0.703 0.969 0.662 CA 1.539 66 residues pruned to eliminate duplicates Z: 63 58.177 2.268 0.697 0.734 0.984 0.694 CA 1.582 63 residues pruned to eliminate duplicates Z: 104 72.170 2.241 0.777 0.728 0.942 0.563 CA 1.544 104 residues pruned to eliminate duplicates Z: 85 62.465 2.232 0.719 0.726 0.929 0.655 CA 1.561 85 residues pruned to eliminate duplicates Z: 120 86.336 2.251 0.846 0.753 0.958 0.546 CA 1.587 120 residues pruned to eliminate duplicates Z: 62 59.572 2.282 0.686 0.746 0.984 0.705 CA 1.618 62 residues pruned to eliminate duplicates Z: 101 72.415 2.219 0.848 0.731 0.940 0.740 CA 1.526 101 residues pruned to eliminate duplicates Z: 156 92.900 2.227 0.845 0.767 0.955 0.652 CA 1.501 156 residues pruned to eliminate duplicates Z: 78 66.901 2.278 0.842 0.741 0.948 0.688 CA 1.544 78 residues pruned to eliminate duplicates Z: 79 63.711 2.250 0.817 0.731 0.923 0.628 CA 1.552 79 residues pruned to eliminate duplicates Z: 181 109.941 2.260 0.937 0.770 0.956 0.622 CA 1.542 181 residues pruned to eliminate duplicates Z: 82 66.200 2.202 0.907 0.717 0.938 0.642 CA 1.534 82 residues pruned to eliminate duplicates Z: 62 63.115 2.280 0.741 0.757 1.000 0.689 CA 1.619 62 residues pruned to eliminate duplicates Z: 80 68.330 2.236 0.889 0.738 0.949 0.582 CA 1.549 80 residues pruned to eliminate duplicates Z: 87 68.326 2.207 0.799 0.707 0.965 0.581 CA 1.592 87 residues pruned to eliminate duplicates Z: 208 114.659 2.247 0.892 0.775 0.952 0.556 CA 1.545 208 residues pruned to eliminate duplicates Z: 80 67.084 2.249 0.802 0.745 0.962 0.671 CA 1.555 80 residues pruned to eliminate duplicates Z: 81 67.697 2.201 0.902 0.725 0.950 0.663 CA 1.553 81 residues pruned to eliminate duplicates Z: 62 60.987 2.253 0.843 0.742 0.951 0.623 CA 1.592 62 residues pruned to eliminate duplicates Z: 65 65.683 2.272 0.818 0.792 0.938 0.484 CA 1.640 65 residues pruned to eliminate duplicates Z: 79 71.656 2.260 0.967 0.768 0.949 0.731 CA 1.516 79 residues pruned to eliminate duplicates Z: 56 60.852 2.280 0.933 0.746 0.945 0.618 CA 1.580 56 residues pruned to eliminate duplicates Z: 89 71.395 2.227 0.855 0.738 0.943 0.523 CA 1.577 89 residues pruned to eliminate duplicates Z: 78 74.982 2.276 0.952 0.787 0.961 0.610 CA 1.555 78 residues pruned to eliminate duplicates Z: 141 96.705 2.225 0.955 0.749 0.943 0.500 CB 1.595 141 residues pruned to eliminate duplicates Z: 62 64.150 2.280 0.845 0.743 0.984 0.607 CA 1.597 62 residues pruned to eliminate duplicates Z: 64 58.620 2.238 0.756 0.725 0.952 0.603 CA 1.611 64 residues pruned to eliminate duplicates Z: 53 54.865 2.231 0.808 0.732 0.981 0.519 CA 1.561 53 residues pruned to eliminate duplicates Z: 81 68.997 2.219 0.882 0.753 0.950 0.550 CA 1.552 81 residues pruned to eliminate duplicates Z: 63 63.724 2.261 0.836 0.733 0.968 0.565 CA 1.634 63 residues pruned to eliminate duplicates Z: 76 62.811 2.215 0.802 0.735 0.920 0.427 CA 1.599 76 residues pruned to eliminate duplicates Z: 61 60.035 2.243 0.838 0.727 0.933 0.517 CB 1.642 61 residues pruned to eliminate duplicates Z: 181 114.239 2.265 0.959 0.789 0.956 0.583 CA 1.558 181 residues pruned to eliminate duplicates Z: 66 60.635 2.221 0.869 0.694 0.954 0.631 CA 1.590 66 residues pruned to eliminate duplicates Z: 67 55.510 2.204 0.741 0.718 0.924 0.576 CA 1.582 67 residues pruned to eliminate duplicates Z: 119 89.823 2.254 0.922 0.764 0.949 0.492 CA 1.591 119 residues pruned to eliminate duplicates Z: 85 67.138 2.236 0.773 0.742 0.952 0.548 CA 1.562 85 residues pruned to eliminate duplicates Z: 182 109.517 2.243 0.937 0.784 0.945 0.519 CA 1.544 182 residues pruned to eliminate duplicates Z: 102 77.404 2.241 0.829 0.750 0.960 0.515 CA 1.565 102 residues pruned to eliminate duplicates Z: 82 64.654 2.233 0.782 0.768 0.951 0.667 CA 1.498 82 residues pruned to eliminate duplicates Z: 84 66.916 2.219 0.882 0.732 0.940 0.614 CA 1.519 84 residues pruned to eliminate duplicates Z: 72 62.701 2.242 0.859 0.738 0.944 0.620 CA 1.527 72 residues pruned to eliminate duplicates Z: 172 98.164 2.221 0.892 0.731 0.965 0.544 CA 1.505 172 residues pruned to eliminate duplicates Z: 140 91.191 2.226 0.879 0.760 0.942 0.518 CA 1.557 140 residues pruned to eliminate duplicates Z: 20 20.275 2.060 0.786 0.532 0.842 0.579 CA 1.455 20 residues pruned to eliminate duplicates Z: 165 108.764 2.248 0.974 0.762 0.988 0.549 CA 1.534 165 residues pruned to eliminate duplicates Z: 186 106.737 2.231 0.900 0.779 0.957 0.643 CA 1.514 186 residues pruned to eliminate duplicates Z: 62 61.147 2.271 0.856 0.741 0.934 0.525 CA 1.602 62 residues pruned to eliminate duplicates Z: 170 102.492 2.246 0.915 0.742 0.947 0.568 CA 1.560 163 residues pruned to eliminate duplicates Z: 14 30.715 1.982 1.139 0.838 1.000 0.615 CA 1.502 14 residues pruned to eliminate duplicates Z: 79 64.982 2.229 0.812 0.771 0.974 0.718 CA 1.471 79 residues pruned to eliminate duplicates Z: 164 102.154 2.230 0.897 0.762 0.963 0.515 CA 1.556 164 residues pruned to eliminate duplicates Z: 65 61.980 2.245 0.860 0.718 1.000 0.625 CA 1.523 65 residues pruned to eliminate duplicates Z: 79 72.118 2.262 0.950 0.780 0.949 0.641 CA 1.523 79 residues pruned to eliminate duplicates Z: 52 43.451 2.124 0.810 0.720 0.902 0.627 CA 1.438 52 residues pruned to eliminate duplicates Z: 20 24.953 1.976 1.014 0.854 0.842 0.684 CA 1.261 20 residues pruned to eliminate duplicates Z: 22 36.659 2.085 1.213 0.829 0.905 0.571 CA 1.442 22 residues pruned to eliminate duplicates Z: 22 32.605 2.107 1.007 0.843 0.905 0.619 CA 1.384 22 residues pruned to eliminate duplicates Z: 20 38.552 2.196 1.119 0.851 1.000 0.684 CA 1.406 20 residues pruned to eliminate duplicates Z: 22 41.528 2.126 1.201 0.899 0.952 0.619 CA 1.453 22 residues pruned to eliminate duplicates Z: 19 37.266 2.077 1.297 0.850 0.944 0.389 CB 1.444 19 residues pruned to eliminate duplicates Z: 19 43.995 2.214 1.259 0.938 0.944 0.500 CA 1.526 19 residues pruned to eliminate duplicates Z: 19 42.031 2.224 1.267 0.887 1.000 0.722 CA 1.417 19 residues pruned to eliminate duplicates Z: 79 68.601 2.243 0.928 0.749 0.936 0.667 CA 1.537 79 residues pruned to eliminate duplicates Z: 46 58.816 2.202 1.000 0.877 0.978 0.644 CA 1.479 46 residues pruned to eliminate duplicates Z: 40 51.254 2.206 0.934 0.852 0.949 0.641 CA 1.501 40 residues pruned to eliminate duplicates Z: 7 13.186 2.045 1.237 0.715 0.833 0.667 CA 1.162 7 residues pruned to eliminate duplicates Z: 46 57.646 2.195 1.001 0.881 0.978 0.644 CA 1.449 46 residues pruned to eliminate duplicates Z: 21 45.096 2.161 1.355 0.881 0.950 0.600 CA 1.510 21 residues pruned to eliminate duplicates Z: 47 54.367 2.176 0.916 0.886 0.957 0.696 CA 1.451 47 residues pruned to eliminate duplicates Z: 22 42.401 2.109 1.292 0.899 0.952 0.571 CB 1.436 22 residues pruned to eliminate duplicates Z: 23 39.295 2.080 1.214 0.860 0.955 0.591 CB 1.401 23 residues pruned to eliminate duplicates Z: 28 27.694 1.991 0.870 0.732 0.852 0.481 CA 1.363 28 residues pruned to eliminate duplicates Z: 46 56.759 2.208 0.964 0.879 0.978 0.756 CA 1.447 46 residues pruned to eliminate duplicates Z: 164 104.656 2.231 0.946 0.788 0.945 0.613 CA 1.552 164 residues pruned to eliminate duplicates Z: 47 51.445 2.188 0.765 0.870 0.978 0.761 CA 1.465 47 residues pruned to eliminate duplicates Z: 27 30.863 2.172 0.552 0.848 0.962 0.846 CA 1.385 27 residues pruned to eliminate duplicates Z: 26 35.303 2.204 0.635 0.905 1.000 0.840 CA 1.395 26 residues pruned to eliminate duplicates Z: 27 33.481 2.182 0.587 0.858 1.000 0.885 CA 1.396 27 residues pruned to eliminate duplicates Z: 27 33.179 2.176 0.548 0.868 1.000 0.769 CA 1.412 27 residues pruned to eliminate duplicates Z: 48 52.520 2.183 0.953 0.856 0.915 0.723 CA 1.449 48 residues pruned to eliminate duplicates Z: 25 38.376 2.234 0.749 0.900 0.958 0.750 CA 1.494 25 residues pruned to eliminate duplicates Z: 20 29.497 2.196 0.596 0.891 0.947 0.737 CA 1.466 20 residues pruned to eliminate duplicates Z: 27 38.681 2.159 0.904 0.865 0.885 0.577 CA 1.528 27 residues pruned to eliminate duplicates Z: 25 42.151 2.188 0.894 0.893 0.958 0.417 CA 1.556 25 residues pruned to eliminate duplicates Z: 26 41.836 2.170 0.917 0.884 0.960 0.680 CA 1.514 26 residues pruned to eliminate duplicates Z: 48 61.162 2.154 1.152 0.855 0.936 0.660 CA 1.517 48 residues pruned to eliminate duplicates Z: 25 44.274 2.220 0.857 0.886 1.000 0.625 CA 1.582 25 residues pruned to eliminate duplicates Z: 49 56.928 2.118 1.047 0.834 0.938 0.562 CA 1.516 49 residues pruned to eliminate duplicates Z: 26 42.784 2.185 0.948 0.880 0.960 0.560 CA 1.517 26 residues pruned to eliminate duplicates Z: 27 38.368 2.096 0.845 0.881 0.962 0.654 CA 1.465 27 residues pruned to eliminate duplicates Z: 45 49.624 2.133 0.893 0.805 0.955 0.500 CA 1.489 45 residues pruned to eliminate duplicates Z: 28 45.222 2.114 0.960 0.867 1.000 0.630 CA 1.536 28 residues pruned to eliminate duplicates Z: 25 46.429 2.199 0.996 0.900 1.000 0.417 CA 1.542 25 residues pruned to eliminate duplicates Z: 26 46.821 2.180 1.036 0.902 0.960 0.400 CB 1.567 26 residues pruned to eliminate duplicates Z: 26 41.436 2.139 0.951 0.895 0.920 0.480 CA 1.548 26 residues pruned to eliminate duplicates Z: 26 41.938 2.190 0.938 0.894 0.920 0.520 CA 1.541 26 residues pruned to eliminate duplicates Z: 30 36.239 2.035 0.908 0.799 0.931 0.552 CA 1.433 30 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 215 CC for partial structure against native data = 46.63 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.565, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.808, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.821, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.836, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.836, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.841, Connect. = 0.788 for dens.mod. cycle 7 TimeTaking 127.85