null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:13:29 on 15 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: ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.ins Phases from ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phi Native data from ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.hkl Listing output to ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.lst Phases output to ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phs Poly-Ala trace output to ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 14517 Reflections read from file ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.phi 14517 Reflections read from file ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.hkl 14517 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000228h^2 +0.000247k^2 -0.000019l^2 +0.000000kl +0.000472hl +0.000000hk 484 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 128 x 128 x 52 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.710 = 0.300, Contrast = 0.510, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.668, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.779 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.704, Connect. = 0.783 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 937 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 269 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 38.628 2.018 1.227 0.906 0.941 0.647 CB 1.576 B: 21 40.411 2.121 1.101 0.917 0.950 0.750 CB 1.507 C: 25 39.871 2.025 1.021 0.885 0.958 0.917 CB 1.498 21 residues pruned to eliminate duplicates D: 33 38.943 1.973 1.065 0.863 0.875 0.812 CB 1.417 25 residues pruned to eliminate duplicates E: 17 36.019 2.001 1.123 0.911 0.938 0.562 CB 1.603 17 residues pruned to eliminate duplicates F: 45 45.314 1.913 1.097 0.899 0.841 0.614 CB 1.447 18 residues pruned to eliminate duplicates G: 23 34.469 2.024 1.157 0.888 0.955 0.545 CB 1.270 23 residues pruned to eliminate duplicates H: 22 39.871 1.983 1.138 0.889 1.000 0.667 CB 1.478 22 residues pruned to eliminate duplicates I: 13 28.929 2.003 1.223 0.915 1.000 0.917 CB 1.326 J: 22 40.131 2.094 0.986 0.914 1.000 0.857 CB 1.489 22 residues pruned to eliminate duplicates K: 36 37.252 1.926 0.954 0.859 0.914 0.771 CB 1.347 33 residues pruned to eliminate duplicates L: 23 40.411 1.956 1.094 0.888 1.000 0.727 CB 1.515 23 residues pruned to eliminate duplicates M: 23 35.610 2.046 0.966 0.873 0.955 0.864 CB 1.440 23 residues pruned to eliminate duplicates N: 15 29.099 1.963 1.197 0.865 1.000 0.643 CB 1.321 13 residues pruned to eliminate duplicates O: 28 31.614 1.879 0.864 0.875 0.889 0.630 CB 1.421 29 residues pruned to eliminate duplicates P: 25 35.033 1.960 1.169 0.899 0.917 0.750 CB 1.312 25 residues pruned to eliminate duplicates Q: 14 20.101 1.778 0.941 0.821 0.846 0.692 CB 1.445 R: 37 41.519 1.897 0.925 0.877 0.972 0.750 CB 1.415 36 residues pruned to eliminate duplicates S: 13 17.331 1.942 0.418 0.866 1.000 0.917 CB 1.330 13 residues pruned to eliminate duplicates T: 22 41.221 1.991 1.235 0.896 0.952 0.810 CB 1.520 22 residues pruned to eliminate duplicates U: 21 28.811 1.936 0.972 0.868 0.950 0.500 CB 1.298 21 residues pruned to eliminate duplicates V: 20 34.065 1.961 1.006 0.851 1.000 0.632 CB 1.470 20 residues pruned to eliminate duplicates W: 25 32.548 1.839 0.735 0.881 1.000 0.833 CB 1.508 25 residues pruned to eliminate duplicates X: 21 44.205 2.045 1.100 0.923 1.000 0.850 CB 1.618 21 residues pruned to eliminate duplicates Y: 22 39.671 2.033 1.359 0.920 0.952 0.524 CB 1.335 22 residues pruned to eliminate duplicates Z: 18 34.928 2.036 1.210 0.916 0.882 0.529 CB 1.507 18 residues pruned to eliminate duplicates Z: 15 17.935 1.828 0.543 0.828 1.000 0.786 CB 1.280 Z: 35 38.234 1.923 0.904 0.856 0.941 0.824 CB 1.403 35 residues pruned to eliminate duplicates Z: 25 34.489 1.926 0.906 0.916 0.958 0.875 CB 1.414 25 residues pruned to eliminate duplicates Z: 15 19.324 1.816 0.722 0.784 0.857 0.786 CB 1.501 15 residues pruned to eliminate duplicates Z: 24 42.091 2.002 1.127 0.917 0.957 0.783 CB 1.522 25 residues pruned to eliminate duplicates Z: 21 38.400 2.041 0.922 0.897 1.000 0.900 CB 1.567 21 residues pruned to eliminate duplicates Z: 36 33.085 1.906 0.552 0.900 0.943 0.771 CB 1.433 36 residues pruned to eliminate duplicates Z: 16 24.708 1.964 1.152 0.903 1.000 0.733 CB 1.076 16 residues pruned to eliminate duplicates Z: 14 21.988 1.853 0.774 0.860 0.923 0.692 CB 1.477 Z: 20 40.371 2.078 0.967 0.940 1.000 0.895 CB 1.574 20 residues pruned to eliminate duplicates Z: 22 35.846 2.068 1.098 0.897 0.952 0.810 CB 1.355 22 residues pruned to eliminate duplicates Z: 14 23.406 1.772 0.999 0.867 0.923 0.692 CB 1.453 14 residues pruned to eliminate duplicates Z: 25 31.630 1.967 1.320 0.795 0.958 0.292 CB 1.140 25 residues pruned to eliminate duplicates Z: 21 40.400 2.006 1.244 0.930 1.000 0.700 CB 1.403 21 residues pruned to eliminate duplicates Z: 20 39.005 2.027 1.195 0.914 0.947 0.737 CB 1.501 20 residues pruned to eliminate duplicates Z: 25 31.696 1.969 1.174 0.836 0.917 0.625 CB 1.234 25 residues pruned to eliminate duplicates Z: 25 28.960 1.942 0.804 0.869 0.958 0.667 CB 1.286 25 residues pruned to eliminate duplicates Z: 14 24.912 1.991 1.004 0.920 1.000 0.462 CB 1.219 14 residues pruned to eliminate duplicates Z: 21 40.406 1.992 1.058 0.917 1.000 0.600 CB 1.555 21 residues pruned to eliminate duplicates Z: 26 32.763 1.937 0.646 0.941 1.000 1.000 CB 1.426 26 residues pruned to eliminate duplicates Z: 25 30.420 1.972 1.021 0.795 0.917 0.542 CB 1.313 25 residues pruned to eliminate duplicates Z: 23 30.515 1.915 1.018 0.877 1.000 0.818 CB 1.222 23 residues pruned to eliminate duplicates Z: 11 28.040 2.063 1.129 0.908 1.000 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 14 17.868 1.758 0.490 0.875 0.923 0.769 O 1.490 14 residues pruned to eliminate duplicates Z: 6 10.022 1.660 1.129 0.861 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 14 17.623 1.803 0.751 0.891 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 22 36.543 1.948 0.932 0.860 0.952 0.857 CB 1.635 22 residues pruned to eliminate duplicates Z: 21 42.590 2.043 1.088 0.910 1.000 0.950 CB 1.584 21 residues pruned to eliminate duplicates Z: 11 11.683 1.740 0.326 0.741 0.900 0.500 N 1.434 Z: 7 7.510 1.702 0.414 0.775 0.833 0.500 N 1.199 7 residues pruned to eliminate duplicates Z: 46 57.975 2.079 1.272 0.851 0.911 0.711 CB 1.486 81 residues pruned to eliminate duplicates Z: 15 22.219 1.892 0.850 0.809 0.857 0.786 CB 1.512 15 residues pruned to eliminate duplicates Z: 14 17.825 1.853 0.674 0.843 0.846 0.769 CB 1.402 14 residues pruned to eliminate duplicates Z: 7 8.996 1.821 0.382 0.793 0.833 0.500 N 1.354 7 residues pruned to eliminate duplicates Z: 31 46.336 2.104 1.007 0.839 0.967 0.667 CB 1.547 31 residues pruned to eliminate duplicates Z: 15 19.832 1.770 0.548 0.909 1.000 0.786 CB 1.373 14 residues pruned to eliminate duplicates Z: 16 17.102 1.696 0.853 0.876 0.867 0.667 CB 1.178 Z: 12 11.518 1.582 0.570 0.764 1.000 0.636 CB 1.106 Z: 13 18.684 1.764 0.662 0.869 1.000 0.833 CB 1.343 13 residues pruned to eliminate duplicates Z: 19 36.102 2.003 1.086 0.902 0.944 0.500 CB 1.538 19 residues pruned to eliminate duplicates Z: 17 14.186 1.581 0.929 0.744 0.812 0.500 CB 1.151 17 residues pruned to eliminate duplicates Z: 23 29.766 1.968 0.943 0.923 0.909 0.636 CB 1.283 23 residues pruned to eliminate duplicates Z: 25 27.578 1.857 0.800 0.803 0.917 0.667 CB 1.410 Z: 16 22.796 1.908 0.753 0.812 0.933 0.667 CB 1.437 16 residues pruned to eliminate duplicates Z: 8 8.282 1.688 0.386 0.514 1.000 0.857 CA 1.320 Z: 21 42.614 2.061 1.455 0.889 1.000 0.750 CB 1.356 21 residues pruned to eliminate duplicates Z: 8 6.600 1.587 0.696 0.455 0.857 0.571 CA 1.132 8 residues pruned to eliminate duplicates Z: 10 11.348 1.582 0.631 0.775 0.889 0.667 CB 1.293 10 residues pruned to eliminate duplicates Z: 9 17.359 1.672 1.268 0.845 1.000 0.250 O 1.203 9 residues pruned to eliminate duplicates Z: 15 15.944 1.829 0.300 0.797 1.000 0.857 CB 1.382 14 residues pruned to eliminate duplicates Z: 21 21.925 1.809 0.762 0.752 0.850 0.650 CB 1.446 25 residues pruned to eliminate duplicates Z: 13 23.670 1.941 0.994 0.912 0.917 0.833 CB 1.364 13 residues pruned to eliminate duplicates Z: 13 25.812 2.001 0.912 0.917 1.000 0.917 CB 1.374 13 residues pruned to eliminate duplicates Z: 9 13.960 1.838 0.557 0.859 1.000 0.750 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 9.286 1.578 0.632 0.812 0.889 0.778 CB 1.031 10 residues pruned to eliminate duplicates Z: 13 17.376 1.956 0.319 0.917 1.000 0.917 CB 1.372 13 residues pruned to eliminate duplicates Z: 14 18.538 1.847 0.815 0.878 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 9 5.269 1.572 0.382 0.603 0.875 0.625 CB 0.888 Z: 10 12.576 1.884 0.558 0.832 0.778 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 17.905 1.665 1.002 0.767 1.000 0.667 CB 1.413 9 residues pruned to eliminate duplicates Z: 13 18.579 1.971 0.686 0.857 0.833 0.833 CB 1.428 13 residues pruned to eliminate duplicates Z: 21 38.061 1.946 0.964 0.895 1.000 0.750 CB 1.596 21 residues pruned to eliminate duplicates Z: 8 7.216 1.667 0.549 0.875 1.000 0.714 CB 0.768 Z: 15 14.371 1.707 0.959 0.743 0.786 0.571 CB 1.176 15 residues pruned to eliminate duplicates Z: 11 12.440 1.586 0.745 0.791 0.900 0.600 CB 1.223 8 residues pruned to eliminate duplicates Z: 19 12.557 1.693 0.763 0.354 0.889 0.722 CB 1.306 Z: 14 19.687 1.897 0.797 0.660 1.000 0.615 CB 1.381 13 residues pruned to eliminate duplicates Z: 13 17.054 1.749 0.421 0.867 1.000 0.833 CB 1.449 14 residues pruned to eliminate duplicates Z: 24 33.110 1.953 0.954 0.910 0.957 0.435 CB 1.341 24 residues pruned to eliminate duplicates Z: 24 30.573 1.888 1.267 0.833 0.913 0.652 CB 1.223 24 residues pruned to eliminate duplicates Z: 16 22.617 1.965 0.952 0.866 0.733 0.533 CB 1.520 16 residues pruned to eliminate duplicates Z: 38 43.334 1.979 1.067 0.877 0.919 0.757 CB 1.376 75 residues pruned to eliminate duplicates Z: 19 27.369 1.930 0.790 0.888 0.944 0.667 CB 1.424 19 residues pruned to eliminate duplicates Z: 14 14.609 1.703 0.814 0.885 0.769 0.462 CB 1.231 Z: 13 18.958 1.911 0.897 0.925 0.917 0.583 CB 1.156 15 residues pruned to eliminate duplicates Z: 26 16.309 1.825 0.649 0.588 0.920 0.520 CB 1.083 15 residues pruned to eliminate duplicates Z: 15 13.935 1.666 0.830 0.876 0.857 0.714 CB 1.036 14 residues pruned to eliminate duplicates Z: 13 12.551 1.528 0.546 0.798 1.000 0.750 CB 1.182 12 residues pruned to eliminate duplicates Z: 22 40.995 1.963 1.226 0.932 0.952 0.714 CB 1.501 Z: 31 10.977 1.654 0.345 0.360 0.900 0.533 CB 1.164 36 residues pruned to eliminate duplicates Z: 12 7.185 1.742 0.694 0.610 0.818 0.545 CB 0.808 Z: 15 18.895 1.765 0.897 0.848 0.929 0.786 CB 1.206 15 residues pruned to eliminate duplicates Z: 22 28.741 1.912 0.859 0.880 1.000 0.857 CB 1.279 21 residues pruned to eliminate duplicates Z: 12 23.084 1.932 0.807 0.883 0.909 0.545 CB 1.586 12 residues pruned to eliminate duplicates Z: 13 17.632 1.827 0.969 0.669 1.000 0.917 CB 1.210 13 residues pruned to eliminate duplicates Z: 18 21.013 1.727 1.198 0.831 0.765 0.353 CB 1.319 18 residues pruned to eliminate duplicates Z: 20 10.006 1.694 0.378 0.334 0.895 0.421 CB 1.318 20 residues pruned to eliminate duplicates Z: 10 9.717 1.684 0.478 0.831 0.778 0.667 CB 1.257 11 residues pruned to eliminate duplicates Z: 11 10.132 1.659 0.402 0.723 0.900 0.500 CB 1.251 11 residues pruned to eliminate duplicates Z: 20 37.069 2.062 0.792 0.897 1.000 0.895 CA 1.647 20 residues pruned to eliminate duplicates Z: 8 8.879 1.717 0.500 0.787 0.857 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 13 18.366 1.646 0.643 0.845 1.000 0.667 N 1.458 13 residues pruned to eliminate duplicates Z: 12 17.894 1.747 0.432 0.912 1.000 1.000 N 1.528 12 residues pruned to eliminate duplicates Z: 14 18.787 1.681 0.995 0.913 0.923 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 7 5.167 1.649 0.267 0.799 1.000 0.667 CB 0.777 7 residues pruned to eliminate duplicates Z: 12 17.907 1.812 0.640 0.867 1.000 0.818 CB 1.329 13 residues pruned to eliminate duplicates Z: 14 17.450 1.702 0.644 0.854 1.000 0.846 O 1.278 14 residues pruned to eliminate duplicates Z: 24 40.384 1.994 1.183 0.889 1.000 0.783 CB 1.392 24 residues pruned to eliminate duplicates Z: 14 17.930 1.865 0.710 0.899 0.923 0.615 CB 1.207 14 residues pruned to eliminate duplicates Z: 13 13.180 1.874 0.554 0.862 1.000 0.583 CB 0.959 13 residues pruned to eliminate duplicates Z: 9 5.114 1.569 0.362 0.793 1.000 0.625 CB 0.654 9 residues pruned to eliminate duplicates Z: 12 19.168 1.693 0.769 0.927 1.000 0.727 CB 1.352 13 residues pruned to eliminate duplicates Z: 11 9.953 1.559 0.675 0.732 0.900 0.500 CB 1.087 8 residues pruned to eliminate duplicates Z: 8 17.602 1.789 1.061 0.901 1.000 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 13 22.877 1.888 0.926 0.826 1.000 0.833 CB 1.369 13 residues pruned to eliminate duplicates Z: 6 8.423 1.702 0.577 0.560 1.000 0.600 CB 1.324 Z: 24 29.035 1.953 0.787 0.890 0.957 0.783 CB 1.305 24 residues pruned to eliminate duplicates Z: 12 11.288 1.735 0.504 0.421 0.909 0.727 O 1.558 7 residues pruned to eliminate duplicates Z: 18 21.428 1.659 0.857 0.827 0.941 0.588 CB 1.351 15 residues pruned to eliminate duplicates Z: 22 14.818 1.887 0.402 0.650 0.810 0.619 CB 1.313 21 residues pruned to eliminate duplicates Z: 16 8.354 1.601 0.347 0.610 0.800 0.600 CB 1.127 16 residues pruned to eliminate duplicates Z: 8 10.956 1.696 0.852 0.751 1.000 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 13 13.269 1.482 0.702 0.793 0.917 0.667 CB 1.281 13 residues pruned to eliminate duplicates Z: 34 28.653 1.974 0.887 0.668 0.818 0.636 CB 1.401 34 residues pruned to eliminate duplicates Z: 11 12.010 1.929 0.787 0.486 0.800 0.500 CB 1.397 4 residues pruned to eliminate duplicates Z: 12 21.295 1.946 0.646 0.863 1.000 0.818 CB 1.471 12 residues pruned to eliminate duplicates Z: 12 15.383 1.592 0.749 0.781 1.000 0.727 CB 1.300 13 residues pruned to eliminate duplicates Z: 12 13.495 1.535 0.594 0.805 1.000 0.727 CB 1.275 12 residues pruned to eliminate duplicates Z: 7 4.248 1.624 0.421 0.446 0.833 0.667 CB 0.953 Z: 9 11.504 1.532 0.595 0.878 0.875 0.750 CA 1.382 7 residues pruned to eliminate duplicates Z: 19 26.168 1.894 0.959 0.873 0.944 0.667 CB 1.281 19 residues pruned to eliminate duplicates Z: 9 12.113 1.697 0.435 0.808 1.000 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 7 2.935 1.473 0.753 0.245 0.833 0.333 CB 0.747 Z: 14 15.585 1.915 0.344 0.828 0.923 0.769 CB 1.370 14 residues pruned to eliminate duplicates Z: 12 13.281 1.813 0.811 0.861 0.909 0.636 CB 0.986 12 residues pruned to eliminate duplicates Z: 11 6.152 1.412 0.620 0.506 0.900 0.600 CB 0.940 Z: 11 8.224 1.650 0.579 0.410 0.800 0.600 N 1.371 10 residues pruned to eliminate duplicates Z: 10 7.005 1.563 0.168 0.558 0.889 0.667 CB 1.359 9 residues pruned to eliminate duplicates Z: 10 13.203 1.808 0.763 0.602 0.889 0.667 O 1.410 9 residues pruned to eliminate duplicates Z: 7 4.470 1.619 0.280 0.715 0.833 0.833 CB 0.870 Z: 6 2.388 1.478 0.188 0.736 0.800 0.600 CB 0.615 3 residues pruned to eliminate duplicates Z: 23 17.283 1.888 0.615 0.639 0.864 0.636 CB 1.228 23 residues pruned to eliminate duplicates Z: 11 4.526 1.458 0.544 0.468 0.600 0.200 CB 1.095 4 residues pruned to eliminate duplicates Z: 13 13.747 1.900 0.163 0.912 1.000 1.000 CB 1.272 13 residues pruned to eliminate duplicates 6 1.651 1.158 0.879 0.267 0.800 0.400 N 0.553 ? Z: 15 13.032 1.826 0.436 0.756 0.786 0.786 CB 1.346 15 residues pruned to eliminate duplicates Z: 11 11.272 1.500 0.795 0.854 0.900 0.300 CB 1.086 10 residues pruned to eliminate duplicates Z: 10 10.069 1.763 0.330 0.845 0.889 0.667 N 1.197 10 residues pruned to eliminate duplicates Z: 12 5.544 1.492 0.358 0.364 0.818 0.455 CB 1.167 Z: 13 6.696 1.468 0.609 0.863 0.833 0.667 CB 0.720 Z: 9 8.636 1.526 0.818 0.699 0.750 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 7 4.905 1.473 1.129 0.402 1.000 0.333 CB 0.708 Z: 17 16.401 1.948 0.249 0.731 0.938 0.625 CB 1.460 17 residues pruned to eliminate duplicates Z: 8 2.757 1.474 0.467 0.392 0.571 0.286 CB 0.946 8 residues pruned to eliminate duplicates Z: 7 2.032 1.373 0.680 0.247 0.667 0.333 N 0.722 Z: 8 4.497 1.312 0.637 0.601 1.000 0.571 CB 0.718 Z: 8 7.072 1.604 0.653 0.658 0.714 0.286 CB 1.219 8 residues pruned to eliminate duplicates 6 0.962 1.485 -0.213 0.135 0.600 0.200 CB 0.967 ? Z: 9 4.777 1.389 0.612 0.311 0.875 0.250 O 1.063 9 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 14 B: 46 C: 16 D: 13 E: 18 F: 13 G: 9 H: 24 I: 43 J: 12 K: 13 CC for partial structure against native data = 40.12 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.578, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.738, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.738, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 921 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 258 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 36.743 1.984 0.783 0.880 0.906 0.812 CB 1.469 B: 14 22.151 2.131 0.730 0.863 0.846 0.692 CB 1.445 C: 21 38.574 2.110 0.955 0.919 0.900 0.900 CB 1.637 D: 13 29.827 2.114 1.163 0.827 0.917 0.667 CB 1.548 E: 22 36.211 2.125 0.662 0.943 1.000 1.000 CB 1.550 22 residues pruned to eliminate duplicates F: 14 30.292 2.074 0.940 0.902 1.000 0.615 CB 1.490 G: 28 30.021 1.905 0.903 0.825 0.926 0.407 CB 1.299 13 residues pruned to eliminate duplicates H: 15 22.732 2.041 0.576 0.842 1.000 0.643 CB 1.408 13 residues pruned to eliminate duplicates I: 23 38.291 1.994 0.998 0.909 0.955 0.864 CB 1.523 21 residues pruned to eliminate duplicates J: 23 42.489 2.111 1.150 0.880 0.955 0.818 CB 1.516 23 residues pruned to eliminate duplicates K: 22 43.908 2.140 1.174 0.909 1.000 0.857 CB 1.462 22 residues pruned to eliminate duplicates L: 18 22.338 1.947 0.918 0.865 0.882 0.471 CB 1.204 18 residues pruned to eliminate duplicates M: 25 27.325 2.010 1.041 0.862 0.792 0.417 CB 1.261 25 residues pruned to eliminate duplicates N: 21 45.560 2.096 0.994 0.918 1.000 0.950 CB 1.719 21 residues pruned to eliminate duplicates O: 20 37.627 2.046 1.044 0.892 1.000 0.789 CB 1.482 20 residues pruned to eliminate duplicates P: 20 38.788 2.155 1.009 0.939 1.000 0.895 CB 1.429 20 residues pruned to eliminate duplicates Q: 24 31.020 1.969 0.523 0.865 1.000 0.870 CA 1.580 24 residues pruned to eliminate duplicates R: 24 39.761 2.050 0.995 0.898 1.000 0.913 CB 1.450 24 residues pruned to eliminate duplicates S: 24 38.454 1.948 1.112 0.886 0.913 0.739 CB 1.540 24 residues pruned to eliminate duplicates T: 44 48.269 2.020 0.843 0.869 0.977 0.698 CB 1.479 52 residues pruned to eliminate duplicates U: 26 26.885 1.941 0.978 0.786 0.920 0.480 CB 1.184 26 residues pruned to eliminate duplicates V: 22 37.912 2.071 0.925 0.879 0.952 0.857 CB 1.580 22 residues pruned to eliminate duplicates W: 25 36.208 2.038 0.729 0.893 0.958 0.833 CB 1.571 23 residues pruned to eliminate duplicates X: 24 36.602 1.980 0.783 0.874 0.957 0.870 CB 1.646 24 residues pruned to eliminate duplicates Y: 24 32.479 1.996 1.035 0.830 0.957 0.609 CB 1.311 24 residues pruned to eliminate duplicates Z: 27 37.575 2.039 0.577 0.924 1.000 0.962 CB 1.609 26 residues pruned to eliminate duplicates Z: 20 35.428 2.014 0.938 0.865 1.000 0.842 CB 1.525 20 residues pruned to eliminate duplicates Z: 19 29.320 2.046 1.119 0.908 0.833 0.389 CB 1.358 19 residues pruned to eliminate duplicates Z: 13 27.003 2.131 0.655 0.926 1.000 0.833 CB 1.550 13 residues pruned to eliminate duplicates Z: 21 46.366 2.144 1.001 0.926 1.000 0.950 CB 1.694 21 residues pruned to eliminate duplicates Z: 19 35.626 2.072 0.968 0.819 0.944 0.722 CB 1.653 19 residues pruned to eliminate duplicates Z: 20 25.510 1.959 1.053 0.864 0.842 0.526 CB 1.267 20 residues pruned to eliminate duplicates Z: 16 26.844 2.022 0.594 0.900 1.000 0.800 CB 1.536 16 residues pruned to eliminate duplicates Z: 24 36.292 2.001 1.263 0.853 0.957 0.739 CB 1.292 24 residues pruned to eliminate duplicates Z: 16 20.105 1.956 0.812 0.768 0.867 0.733 CB 1.333 16 residues pruned to eliminate duplicates Z: 26 35.921 2.025 1.065 0.844 0.920 0.560 CB 1.390 26 residues pruned to eliminate duplicates Z: 14 22.575 1.871 0.528 0.892 1.000 0.923 CB 1.573 Z: 17 23.486 1.995 0.519 0.874 0.938 0.938 CB 1.504 17 residues pruned to eliminate duplicates Z: 20 33.869 2.128 0.730 0.877 0.895 0.895 CB 1.713 20 residues pruned to eliminate duplicates Z: 14 25.732 2.090 0.673 0.903 1.000 0.846 CB 1.455 14 residues pruned to eliminate duplicates Z: 23 44.227 2.126 1.314 0.917 0.955 0.682 CB 1.417 23 residues pruned to eliminate duplicates Z: 22 36.873 2.051 0.793 0.888 0.952 0.857 CB 1.656 22 residues pruned to eliminate duplicates Z: 25 38.471 1.979 0.891 0.910 0.958 0.750 CA 1.553 25 residues pruned to eliminate duplicates Z: 13 11.135 1.864 0.242 0.576 0.917 0.667 N 1.408 6 residues pruned to eliminate duplicates Z: 22 45.490 2.086 1.056 0.934 1.000 0.857 CB 1.614 22 residues pruned to eliminate duplicates Z: 13 21.199 1.939 0.551 0.918 1.000 0.917 CB 1.435 Z: 13 26.899 1.996 1.040 0.899 1.000 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 13 15.735 1.918 0.717 0.842 0.833 0.833 CB 1.234 Z: 15 16.303 1.783 0.601 0.886 0.857 0.714 CB 1.284 15 residues pruned to eliminate duplicates Z: 25 35.805 2.035 0.950 0.896 1.000 0.667 CB 1.320 25 residues pruned to eliminate duplicates Z: 13 15.376 1.959 0.356 0.849 0.917 0.833 CB 1.352 13 residues pruned to eliminate duplicates Z: 23 44.192 2.004 1.084 0.916 0.955 0.864 CB 1.670 23 residues pruned to eliminate duplicates Z: 13 22.917 2.100 0.883 0.938 1.000 0.917 CB 1.164 13 residues pruned to eliminate duplicates Z: 35 35.160 1.958 0.666 0.719 0.941 0.765 CB 1.611 34 residues pruned to eliminate duplicates Z: 14 18.985 1.834 0.846 0.781 1.000 0.692 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 17.567 1.994 0.213 0.844 1.000 0.846 CB 1.499 14 residues pruned to eliminate duplicates Z: 34 40.843 1.942 0.944 0.856 0.970 0.758 CB 1.432 34 residues pruned to eliminate duplicates Z: 23 36.831 2.117 0.671 0.923 1.000 0.955 CB 1.560 23 residues pruned to eliminate duplicates Z: 14 13.172 1.850 0.510 0.785 0.846 0.846 CB 1.202 14 residues pruned to eliminate duplicates Z: 10 11.489 1.678 0.520 0.772 1.000 0.778 CB 1.181 Z: 24 37.677 2.069 0.765 0.910 1.000 0.652 CB 1.526 24 residues pruned to eliminate duplicates Z: 21 46.544 2.114 1.152 0.926 0.950 0.850 CB 1.689 22 residues pruned to eliminate duplicates Z: 13 23.544 1.983 0.630 0.924 1.000 1.000 CB 1.477 13 residues pruned to eliminate duplicates Z: 18 28.444 2.056 0.755 0.862 0.941 0.706 CB 1.491 18 residues pruned to eliminate duplicates Z: 13 14.702 2.004 0.479 0.733 0.833 0.750 CB 1.393 13 residues pruned to eliminate duplicates Z: 11 13.614 1.702 0.412 0.755 1.000 0.400 CB 1.427 Z: 13 21.568 1.919 0.658 0.908 1.000 0.750 CB 1.390 13 residues pruned to eliminate duplicates Z: 13 21.107 1.957 0.633 0.861 1.000 0.750 CB 1.401 13 residues pruned to eliminate duplicates Z: 23 38.867 2.016 0.959 0.881 0.955 0.818 CB 1.592 23 residues pruned to eliminate duplicates Z: 14 22.429 2.046 0.453 0.913 1.000 0.923 CB 1.481 14 residues pruned to eliminate duplicates Z: 29 30.745 2.008 0.896 0.682 0.821 0.357 CB 1.572 29 residues pruned to eliminate duplicates Z: 14 19.071 1.877 0.503 0.882 0.923 0.846 CB 1.470 14 residues pruned to eliminate duplicates Z: 13 13.763 1.766 0.198 0.918 1.000 1.000 CB 1.324 13 residues pruned to eliminate duplicates Z: 24 39.819 2.045 1.068 0.886 0.957 0.652 CB 1.481 24 residues pruned to eliminate duplicates Z: 29 33.913 1.944 1.091 0.805 1.000 0.571 CB 1.208 29 residues pruned to eliminate duplicates Z: 14 23.055 2.111 0.475 0.804 0.923 0.769 CB 1.706 14 residues pruned to eliminate duplicates Z: 13 16.257 1.986 0.453 0.875 0.917 0.750 CB 1.290 13 residues pruned to eliminate duplicates Z: 20 26.985 2.039 1.165 0.796 0.789 0.211 CB 1.371 20 residues pruned to eliminate duplicates Z: 21 29.284 2.075 0.619 0.909 1.000 0.850 CB 1.384 21 residues pruned to eliminate duplicates Z: 24 31.305 2.023 0.871 0.887 0.957 0.652 CB 1.299 24 residues pruned to eliminate duplicates Z: 13 15.032 1.714 0.649 0.790 0.833 0.500 CB 1.428 12 residues pruned to eliminate duplicates Z: 18 22.394 1.922 0.824 0.858 0.882 0.765 CB 1.293 18 residues pruned to eliminate duplicates Z: 18 23.466 2.006 0.443 0.931 1.000 1.000 CB 1.375 18 residues pruned to eliminate duplicates Z: 8 15.781 1.863 0.768 0.874 1.000 0.571 CB 1.318 10 residues pruned to eliminate duplicates Z: 13 20.312 1.949 0.614 0.914 1.000 0.833 CB 1.318 13 residues pruned to eliminate duplicates Z: 23 38.682 2.121 0.847 0.913 1.000 0.818 CB 1.490 23 residues pruned to eliminate duplicates Z: 13 23.913 2.137 0.945 0.854 0.833 0.667 CB 1.472 14 residues pruned to eliminate duplicates Z: 15 19.913 1.897 0.912 0.822 0.786 0.500 CB 1.414 15 residues pruned to eliminate duplicates Z: 14 23.185 1.979 0.856 0.834 0.923 0.538 CB 1.422 14 residues pruned to eliminate duplicates Z: 9 5.691 1.760 0.144 0.557 0.875 0.500 CB 1.080 Z: 14 10.254 1.797 0.539 0.506 0.769 0.462 N 1.329 14 residues pruned to eliminate duplicates Z: 14 11.251 1.605 0.322 0.741 0.923 0.538 CB 1.284 10 residues pruned to eliminate duplicates Z: 15 21.310 1.946 0.375 0.917 1.000 0.857 CB 1.502 15 residues pruned to eliminate duplicates Z: 22 34.013 2.029 0.704 0.887 1.000 0.762 CB 1.548 22 residues pruned to eliminate duplicates Z: 14 16.502 1.800 0.254 0.888 1.000 1.000 CA 1.460 14 residues pruned to eliminate duplicates Z: 10 11.822 1.675 0.668 0.795 0.889 0.667 O 1.226 10 residues pruned to eliminate duplicates Z: 14 18.668 1.800 0.373 0.891 1.000 0.846 CB 1.506 14 residues pruned to eliminate duplicates Z: 23 29.748 2.037 0.619 0.867 1.000 0.864 CB 1.407 23 residues pruned to eliminate duplicates Z: 41 44.487 2.042 0.917 0.790 0.925 0.750 CB 1.506 41 residues pruned to eliminate duplicates Z: 13 19.349 1.927 0.535 0.868 1.000 0.917 CB 1.381 13 residues pruned to eliminate duplicates Z: 12 16.354 1.885 0.788 0.835 0.909 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 14 19.754 1.860 0.725 0.839 1.000 0.769 CB 1.275 14 residues pruned to eliminate duplicates Z: 10 12.040 1.648 0.414 0.793 1.000 0.889 O 1.332 10 residues pruned to eliminate duplicates Z: 53 52.151 2.111 0.891 0.817 0.942 0.769 CB 1.460 53 residues pruned to eliminate duplicates Z: 10 14.605 1.951 1.017 0.824 0.667 0.333 CB 1.402 10 residues pruned to eliminate duplicates Z: 26 18.413 1.887 0.578 0.569 0.920 0.640 CB 1.257 14 residues pruned to eliminate duplicates Z: 14 12.192 1.743 0.333 0.793 0.846 0.462 CB 1.330 14 residues pruned to eliminate duplicates Z: 11 10.262 1.597 0.675 0.832 0.900 0.600 CB 1.012 11 residues pruned to eliminate duplicates Z: 13 11.780 1.853 0.270 0.541 1.000 0.667 N 1.387 12 residues pruned to eliminate duplicates Z: 9 5.046 1.658 0.429 0.332 1.000 0.375 CB 0.905 Z: 15 18.313 1.725 0.442 0.886 1.000 0.786 CB 1.421 15 residues pruned to eliminate duplicates Z: 10 5.486 1.617 0.597 0.422 0.667 0.556 N 1.152 10 residues pruned to eliminate duplicates Z: 19 8.770 1.710 0.373 0.406 1.000 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 8 4.817 1.570 0.408 0.792 0.714 0.571 O 0.893 Z: 12 5.105 1.641 0.330 0.478 0.727 0.455 CB 0.991 12 residues pruned to eliminate duplicates Z: 17 21.286 2.007 0.791 0.730 0.875 0.688 CB 1.376 17 residues pruned to eliminate duplicates Z: 14 18.826 1.816 0.513 0.922 1.000 1.000 CB 1.336 14 residues pruned to eliminate duplicates Z: 11 9.984 1.665 0.480 0.834 0.900 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 14 18.939 1.838 0.722 0.899 0.923 0.462 CB 1.285 14 residues pruned to eliminate duplicates Z: 13 14.470 1.983 0.046 0.920 1.000 1.000 CB 1.418 13 residues pruned to eliminate duplicates Z: 12 13.322 1.689 0.287 0.902 1.000 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 12 14.778 1.683 0.470 0.851 1.000 0.727 CB 1.333 14 residues pruned to eliminate duplicates Z: 13 20.183 1.953 0.777 0.905 0.917 0.417 CB 1.303 13 residues pruned to eliminate duplicates Z: 14 9.748 1.832 0.436 0.814 0.846 0.692 CB 0.924 14 residues pruned to eliminate duplicates Z: 12 14.648 1.603 0.431 0.885 1.000 0.909 CB 1.391 12 residues pruned to eliminate duplicates Z: 28 31.345 1.915 0.910 0.797 0.926 0.704 CB 1.374 28 residues pruned to eliminate duplicates Z: 13 17.067 1.974 0.629 0.889 0.917 0.667 CB 1.203 13 residues pruned to eliminate duplicates Z: 15 13.142 1.641 0.657 0.854 0.857 0.643 CB 1.113 23 residues pruned to eliminate duplicates Z: 26 36.768 2.035 0.967 0.900 0.960 0.680 CB 1.367 26 residues pruned to eliminate duplicates Z: 11 13.030 1.758 0.499 0.804 0.900 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 13 15.956 1.663 0.865 0.867 0.917 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 26 29.055 2.021 0.784 0.876 0.920 0.720 CB 1.274 26 residues pruned to eliminate duplicates Z: 13 24.345 1.963 0.821 0.922 1.000 0.667 CB 1.383 13 residues pruned to eliminate duplicates Z: 36 41.151 1.888 0.976 0.861 1.000 0.657 CB 1.370 36 residues pruned to eliminate duplicates Z: 11 6.506 1.592 0.476 0.491 0.800 0.600 O 1.104 9 residues pruned to eliminate duplicates Z: 9 13.274 1.787 0.517 0.836 0.875 0.750 O 1.481 9 residues pruned to eliminate duplicates Z: 7 2.593 1.520 0.175 0.184 0.833 0.333 CB 1.040 Z: 13 12.327 1.791 0.370 0.474 1.000 0.667 N 1.489 13 residues pruned to eliminate duplicates Z: 17 13.724 1.790 0.619 0.482 0.875 0.625 CB 1.378 9 residues pruned to eliminate duplicates Z: 9 7.299 1.672 0.474 0.327 0.875 0.375 N 1.447 Z: 15 16.273 2.022 0.276 0.779 0.857 0.786 CB 1.538 15 residues pruned to eliminate duplicates Z: 13 7.488 1.597 0.674 0.785 0.917 0.667 CB 0.686 13 residues pruned to eliminate duplicates 12 1.950 1.699 0.540 0.324 0.455 0.364 CB 0.600 ? Z: 13 23.412 2.097 1.401 0.870 0.833 0.583 CB 1.176 13 residues pruned to eliminate duplicates Z: 14 24.781 1.904 0.769 0.928 1.000 0.923 CB 1.429 14 residues pruned to eliminate duplicates Z: 12 16.379 1.992 0.385 0.906 0.909 0.909 CB 1.400 12 residues pruned to eliminate duplicates Z: 6 4.886 1.418 0.935 0.756 0.800 0.400 CB 0.793 Z: 11 2.250 1.453 -0.034 0.259 0.800 0.400 CB 0.834 Z: 6 2.965 1.484 0.722 0.330 0.800 0.200 CB 0.781 Z: 24 38.867 2.035 1.026 0.940 1.000 0.739 CB 1.365 24 residues pruned to eliminate duplicates Z: 11 8.368 1.729 0.473 0.453 0.800 0.500 N 1.362 11 residues pruned to eliminate duplicates Z: 8 10.277 1.698 0.286 0.892 1.000 0.857 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 4.262 1.726 -0.155 0.569 1.000 0.800 CA 1.223 7 residues pruned to eliminate duplicates Z: 7 7.710 1.600 0.491 0.840 1.000 1.000 CB 0.985 7 residues pruned to eliminate duplicates Z: 19 30.306 2.010 0.834 0.908 1.000 0.778 CB 1.377 19 residues pruned to eliminate duplicates Z: 26 41.213 2.000 0.975 0.917 1.000 0.840 CB 1.473 26 residues pruned to eliminate duplicates Z: 12 12.345 1.646 0.698 0.788 0.909 0.636 CB 1.137 12 residues pruned to eliminate duplicates Z: 13 17.844 1.685 0.753 0.890 1.000 0.750 CB 1.254 13 residues pruned to eliminate duplicates Z: 9 3.297 1.509 -0.134 0.545 0.875 0.500 CB 0.976 Z: 6 6.952 1.752 0.680 0.547 1.000 0.800 CB 1.009 6 residues pruned to eliminate duplicates 6 1.958 1.363 0.448 0.289 0.600 0.400 O 0.936 ? Z: 9 5.651 1.598 0.213 0.851 0.875 0.750 CB 0.872 Z: 38 25.717 1.792 0.685 0.686 0.946 0.568 CB 1.248 32 residues pruned to eliminate duplicates Z: 18 12.178 1.634 0.478 0.600 0.941 0.412 CB 1.182 18 residues pruned to eliminate duplicates Z: 10 17.770 1.968 0.803 0.802 0.889 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 15 15.148 1.697 0.284 0.867 1.000 0.857 CB 1.359 14 residues pruned to eliminate duplicates Z: 21 34.140 2.002 1.078 0.907 0.900 0.500 CB 1.449 21 residues pruned to eliminate duplicates Z: 10 15.498 1.958 0.436 0.869 0.889 0.889 CB 1.510 10 residues pruned to eliminate duplicates Z: 10 12.568 1.818 0.245 0.837 1.000 0.667 CA 1.384 10 residues pruned to eliminate duplicates Z: 16 7.394 1.773 0.228 0.379 0.800 0.533 CB 1.247 16 residues pruned to eliminate duplicates Z: 10 3.276 1.642 0.408 0.108 0.778 0.444 CB 0.998 Z: 6 4.830 1.475 0.617 0.814 0.800 0.800 CB 0.861 Z: 6 7.094 1.680 0.700 0.784 1.000 0.400 CB 0.865 Z: 40 41.505 1.971 1.096 0.849 0.821 0.564 CB 1.454 40 residues pruned to eliminate duplicates Z: 13 18.842 1.966 0.582 0.877 1.000 0.917 CB 1.271 13 residues pruned to eliminate duplicates Z: 7 4.984 1.623 0.738 0.765 0.833 0.833 CB 0.684 Z: 15 15.976 1.770 0.528 0.804 0.929 0.643 CB 1.305 15 residues pruned to eliminate duplicates Z: 16 25.668 1.943 0.738 0.888 1.000 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 21 43.881 2.104 1.012 0.929 1.000 0.850 CB 1.623 21 residues pruned to eliminate duplicates Z: 14 19.082 1.839 0.829 0.932 0.923 0.538 CB 1.190 14 residues pruned to eliminate duplicates 7 1.976 1.789 0.020 0.732 0.833 0.667 CB 0.430 ? Z: 12 8.045 1.554 0.331 0.831 0.909 0.818 CB 0.970 9 residues pruned to eliminate duplicates Z: 15 12.584 1.779 0.705 0.467 0.786 0.500 N 1.460 16 residues pruned to eliminate duplicates Z: 36 26.160 1.837 0.781 0.668 0.971 0.629 CB 1.192 36 residues pruned to eliminate duplicates Z: 10 5.478 1.667 0.103 0.656 0.889 0.778 CB 0.966 10 residues pruned to eliminate duplicates Z: 11 7.077 1.787 0.098 0.443 0.800 0.600 N 1.512 11 residues pruned to eliminate duplicates Z: 13 14.625 1.665 0.394 0.766 1.000 0.750 CA 1.436 13 residues pruned to eliminate duplicates Z: 10 9.858 1.610 0.325 0.778 1.000 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 24 39.033 1.957 0.941 0.891 0.957 0.826 CB 1.611 24 residues pruned to eliminate duplicates Z: 7 3.079 1.713 0.067 0.501 0.667 0.167 CB 1.031 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 16.391 1.856 0.788 0.766 0.824 0.647 CB 1.149 18 residues pruned to eliminate duplicates Z: 15 19.756 1.801 0.597 0.886 1.000 0.786 CB 1.325 15 residues pruned to eliminate duplicates Z: 13 11.772 1.867 0.420 0.788 0.917 0.833 CB 1.085 13 residues pruned to eliminate duplicates Z: 15 16.029 1.906 0.269 0.767 1.000 0.714 CB 1.398 15 residues pruned to eliminate duplicates Z: 17 18.519 1.899 0.358 0.802 1.000 0.750 CB 1.378 17 residues pruned to eliminate duplicates Z: 15 17.177 1.889 0.563 0.796 1.000 0.786 CB 1.199 15 residues pruned to eliminate duplicates Z: 18 17.831 1.825 0.528 0.744 1.000 0.647 CB 1.247 15 residues pruned to eliminate duplicates Z: 13 20.887 1.968 0.837 0.859 0.917 0.667 CB 1.338 13 residues pruned to eliminate duplicates Z: 18 19.031 1.857 0.634 0.711 0.941 0.588 CB 1.334 18 residues pruned to eliminate duplicates Z: 13 25.222 2.001 0.897 0.939 1.000 0.917 CB 1.333 13 residues pruned to eliminate duplicates Z: 13 19.123 2.008 0.783 0.913 0.833 0.750 CB 1.310 13 residues pruned to eliminate duplicates Z: 16 21.362 1.949 0.723 0.803 1.000 0.733 CB 1.260 16 residues pruned to eliminate duplicates Z: 20 21.061 1.930 0.776 0.664 0.842 0.737 CB 1.438 20 residues pruned to eliminate duplicates Z: 53 47.734 2.079 0.773 0.722 0.923 0.750 CB 1.591 86 residues pruned to eliminate duplicates Z: 17 25.291 1.967 0.691 0.867 1.000 0.875 CB 1.390 17 residues pruned to eliminate duplicates Z: 19 22.534 2.021 0.833 0.812 0.889 0.778 CB 1.230 19 residues pruned to eliminate duplicates Z: 47 32.414 1.990 0.903 0.599 0.804 0.717 CB 1.428 47 residues pruned to eliminate duplicates Z: 26 27.955 1.998 0.783 0.726 0.880 0.760 CB 1.454 26 residues pruned to eliminate duplicates Z: 11 16.276 1.981 0.930 0.831 0.800 0.700 CB 1.265 11 residues pruned to eliminate duplicates Z: 42 43.516 2.140 0.656 0.846 0.927 0.780 CB 1.536 42 residues pruned to eliminate duplicates Z: 55 51.600 2.107 0.780 0.806 0.944 0.759 CB 1.517 55 residues pruned to eliminate duplicates Z: 60 45.697 1.990 0.780 0.711 0.932 0.678 CB 1.488 60 residues pruned to eliminate duplicates Z: 44 52.530 2.177 0.934 0.823 0.977 0.744 CB 1.473 44 residues pruned to eliminate duplicates Z: 42 57.851 2.177 1.024 0.860 1.000 0.829 CB 1.508 40 residues pruned to eliminate duplicates Z: 26 25.566 1.939 1.001 0.796 0.800 0.640 CB 1.271 26 residues pruned to eliminate duplicates Z: 39 30.123 1.917 0.950 0.632 0.895 0.474 CB 1.291 39 residues pruned to eliminate duplicates Z: 41 49.632 2.127 0.985 0.769 0.925 0.700 CB 1.583 41 residues pruned to eliminate duplicates Z: 37 39.642 1.993 0.979 0.738 0.889 0.667 CB 1.523 37 residues pruned to eliminate duplicates Z: 47 55.002 2.135 1.061 0.852 0.935 0.674 CB 1.459 48 residues pruned to eliminate duplicates Z: 24 36.149 2.026 0.984 0.884 0.957 0.696 CB 1.417 24 residues pruned to eliminate duplicates Z: 44 58.305 2.162 1.219 0.853 0.907 0.698 CB 1.511 43 residues pruned to eliminate duplicates Z: 21 31.074 2.079 0.882 0.834 1.000 0.600 CB 1.331 21 residues pruned to eliminate duplicates Z: 42 65.068 2.209 1.145 0.850 1.000 0.683 CB 1.588 43 residues pruned to eliminate duplicates Z: 26 45.205 2.087 1.264 0.908 0.960 0.600 CB 1.416 26 residues pruned to eliminate duplicates Z: 35 44.938 2.168 0.904 0.805 0.941 0.765 CB 1.520 35 residues pruned to eliminate duplicates Z: 56 48.062 2.079 0.792 0.791 0.927 0.600 CB 1.453 56 residues pruned to eliminate duplicates Z: 40 58.078 2.201 1.108 0.858 0.949 0.692 CB 1.556 40 residues pruned to eliminate duplicates Z: 36 52.885 2.207 0.924 0.861 0.971 0.800 CB 1.593 36 residues pruned to eliminate duplicates Z: 38 56.424 2.195 1.107 0.842 0.973 0.730 CB 1.536 38 residues pruned to eliminate duplicates Z: 46 41.807 2.058 0.870 0.775 0.844 0.467 CB 1.503 46 residues pruned to eliminate duplicates Z: 43 59.254 2.202 1.081 0.840 0.952 0.738 CB 1.563 43 residues pruned to eliminate duplicates Z: 45 47.956 2.062 1.065 0.824 0.932 0.636 CB 1.377 45 residues pruned to eliminate duplicates Z: 41 57.741 2.154 1.074 0.868 0.975 0.725 CB 1.532 41 residues pruned to eliminate duplicates Z: 40 55.443 2.189 1.029 0.833 0.974 0.769 CB 1.539 40 residues pruned to eliminate duplicates Z: 43 56.676 2.132 1.045 0.836 0.976 0.667 CB 1.538 43 residues pruned to eliminate duplicates Z: 43 57.337 2.130 1.082 0.846 0.976 0.667 CB 1.518 43 residues pruned to eliminate duplicates Z: 44 58.296 2.147 1.090 0.841 0.977 0.698 CB 1.514 44 residues pruned to eliminate duplicates Z: 52 53.554 2.124 0.918 0.789 0.922 0.686 CB 1.550 52 residues pruned to eliminate duplicates Z: 40 57.682 2.208 1.030 0.855 0.974 0.744 CB 1.561 40 residues pruned to eliminate duplicates Z: 53 60.275 2.133 1.026 0.800 0.962 0.788 CB 1.548 53 residues pruned to eliminate duplicates Z: 29 39.225 2.007 1.009 0.856 0.929 0.643 CB 1.460 29 residues pruned to eliminate duplicates Z: 39 57.307 2.204 1.199 0.849 0.947 0.658 CB 1.501 39 residues pruned to eliminate duplicates Z: 45 59.442 2.170 1.053 0.877 0.977 0.773 CB 1.494 45 residues pruned to eliminate duplicates Z: 40 59.863 2.212 1.085 0.864 0.974 0.769 CB 1.564 40 residues pruned to eliminate duplicates Z: 54 66.199 2.142 1.139 0.837 1.000 0.698 CB 1.484 54 residues pruned to eliminate duplicates Z: 42 60.667 2.193 1.241 0.874 0.951 0.610 CB 1.476 43 residues pruned to eliminate duplicates Z: 16 20.919 1.983 0.623 0.834 0.933 0.800 CB 1.347 15 residues pruned to eliminate duplicates Z: 13 25.323 2.116 0.612 0.942 1.000 1.000 CB 1.486 13 residues pruned to eliminate duplicates Z: 16 20.610 1.951 0.697 0.731 0.933 0.733 CB 1.399 16 residues pruned to eliminate duplicates Z: 16 24.781 1.952 1.018 0.733 0.933 0.533 CB 1.412 16 residues pruned to eliminate duplicates Z: 16 27.709 1.939 0.907 0.895 1.000 0.667 CB 1.387 17 residues pruned to eliminate duplicates Z: 15 29.411 2.019 0.844 0.913 1.000 0.786 CB 1.494 14 residues pruned to eliminate duplicates Z: 14 31.055 2.073 1.050 0.915 1.000 0.769 CB 1.432 15 residues pruned to eliminate duplicates Z: 13 33.044 2.070 1.212 0.928 1.000 0.750 CB 1.459 13 residues pruned to eliminate duplicates Z: 15 30.115 2.058 1.106 0.805 1.000 0.429 CB 1.424 15 residues pruned to eliminate duplicates Z: 15 22.948 1.978 0.832 0.885 1.000 0.571 CB 1.222 14 residues pruned to eliminate duplicates Z: 15 30.533 2.051 1.020 0.897 0.929 0.571 CB 1.518 15 residues pruned to eliminate duplicates Z: 12 23.359 1.987 1.088 0.790 0.909 0.636 CB 1.447 12 residues pruned to eliminate duplicates Z: 16 17.363 1.957 0.774 0.776 0.933 0.800 CB 1.084 16 residues pruned to eliminate duplicates Z: 16 21.395 1.959 0.953 0.806 1.000 0.667 CB 1.106 16 residues pruned to eliminate duplicates Z: 15 21.318 2.142 0.583 0.771 0.857 0.714 CB 1.543 15 residues pruned to eliminate duplicates Z: 21 14.513 1.837 0.387 0.578 0.800 0.600 CB 1.477 21 residues pruned to eliminate duplicates Z: 16 18.256 2.079 0.577 0.714 0.800 0.600 CB 1.479 16 residues pruned to eliminate duplicates Z: 19 22.787 1.996 0.618 0.703 0.889 0.556 CB 1.554 17 residues pruned to eliminate duplicates Z: 15 28.399 2.040 0.827 0.780 1.000 0.643 CB 1.590 15 residues pruned to eliminate duplicates Z: 28 19.687 1.840 0.519 0.585 0.889 0.593 CB 1.406 28 residues pruned to eliminate duplicates Z: 17 18.637 1.984 0.761 0.662 0.812 0.438 CB 1.413 17 residues pruned to eliminate duplicates Z: 19 24.271 1.980 0.589 0.732 0.944 0.611 CB 1.563 19 residues pruned to eliminate duplicates Z: 14 28.478 2.084 0.704 0.860 1.000 0.769 CB 1.635 14 residues pruned to eliminate duplicates Z: 19 23.905 1.910 0.728 0.683 0.944 0.667 CB 1.527 19 residues pruned to eliminate duplicates Z: 16 25.543 2.100 0.586 0.767 1.000 0.667 CB 1.563 16 residues pruned to eliminate duplicates Z: 22 17.096 1.769 0.428 0.631 0.952 0.619 CB 1.372 26 residues pruned to eliminate duplicates Z: 14 17.064 1.820 0.251 0.881 1.000 0.923 CA 1.505 14 residues pruned to eliminate duplicates Z: 19 18.697 1.926 0.481 0.623 1.000 0.667 CB 1.376 19 residues pruned to eliminate duplicates Z: 26 17.828 1.862 0.648 0.536 0.840 0.640 CB 1.336 27 residues pruned to eliminate duplicates Z: 13 18.361 1.863 0.470 0.878 1.000 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 20 15.565 1.857 0.553 0.585 0.895 0.579 CB 1.276 20 residues pruned to eliminate duplicates Z: 31 21.357 1.799 0.622 0.570 0.933 0.567 CB 1.338 31 residues pruned to eliminate duplicates Z: 21 18.758 1.855 0.733 0.603 0.850 0.450 CB 1.391 21 residues pruned to eliminate duplicates Z: 15 15.528 1.809 0.631 0.725 0.857 0.786 CB 1.340 15 residues pruned to eliminate duplicates Z: 14 14.809 1.841 0.794 0.654 0.846 0.462 CB 1.273 14 residues pruned to eliminate duplicates Z: 19 17.408 1.904 0.505 0.617 1.000 0.611 CB 1.282 19 residues pruned to eliminate duplicates Z: 23 17.658 1.785 0.558 0.556 0.909 0.500 CB 1.411 23 residues pruned to eliminate duplicates Z: 19 22.704 1.876 0.755 0.668 1.000 0.444 CB 1.391 19 residues pruned to eliminate duplicates Z: 8 8.686 1.861 0.555 0.623 1.000 0.714 CB 1.010 8 residues pruned to eliminate duplicates Z: 18 20.954 1.940 0.554 0.637 1.000 0.706 CB 1.482 18 residues pruned to eliminate duplicates Z: 19 20.835 1.880 0.666 0.663 0.944 0.556 CB 1.428 19 residues pruned to eliminate duplicates Z: 13 12.004 1.663 0.365 0.758 1.000 0.583 CB 1.213 13 residues pruned to eliminate duplicates Z: 16 10.516 1.708 0.453 0.522 0.933 0.600 CB 1.147 16 residues pruned to eliminate duplicates Z: 18 9.682 1.692 0.253 0.607 0.824 0.647 CB 1.215 18 residues pruned to eliminate duplicates Z: 13 12.333 1.733 0.412 0.716 0.917 0.833 CB 1.306 13 residues pruned to eliminate duplicates Z: 29 17.904 1.795 0.383 0.620 0.964 0.714 CB 1.262 34 residues pruned to eliminate duplicates Z: 12 10.473 1.711 0.277 0.850 1.000 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 16 13.945 1.745 0.416 0.653 0.933 0.733 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 14.584 1.762 0.667 0.689 0.800 0.467 CB 1.348 16 residues pruned to eliminate duplicates Z: 29 14.605 1.740 0.450 0.530 0.857 0.464 CB 1.240 29 residues pruned to eliminate duplicates Z: 16 12.617 1.745 0.378 0.641 0.933 0.467 CB 1.272 16 residues pruned to eliminate duplicates Z: 16 11.972 1.640 0.507 0.656 1.000 0.400 CB 1.082 16 residues pruned to eliminate duplicates Z: 8 11.257 1.773 0.626 0.496 1.000 0.571 N 1.482 8 residues pruned to eliminate duplicates Z: 12 10.786 1.870 0.531 0.499 0.818 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 10 9.064 1.861 0.484 0.466 0.778 0.667 CB 1.457 10 residues pruned to eliminate duplicates Z: 8 7.688 1.839 0.490 0.459 0.857 0.714 N 1.290 8 residues pruned to eliminate duplicates Z: 15 12.539 1.779 0.603 0.429 0.857 0.500 N 1.476 15 residues pruned to eliminate duplicates Z: 18 19.987 1.977 0.451 0.681 0.941 0.824 CB 1.520 18 residues pruned to eliminate duplicates Z: 13 10.168 1.795 0.565 0.393 0.833 0.500 N 1.405 13 residues pruned to eliminate duplicates Z: 23 35.704 2.117 0.544 0.821 1.000 0.909 CA 1.763 Z: 31 33.394 1.993 0.614 0.786 0.900 0.767 CB 1.638 23 residues pruned to eliminate duplicates Z: 21 28.789 2.097 0.245 0.901 1.000 0.950 O 1.760 21 residues pruned to eliminate duplicates Z: 32 38.086 2.015 0.707 0.753 0.968 0.871 CB 1.640 31 residues pruned to eliminate duplicates Z: 24 33.798 2.005 0.547 0.856 1.000 0.870 CB 1.675 24 residues pruned to eliminate duplicates Z: 47 26.310 1.853 0.644 0.591 0.826 0.587 CB 1.412 32 residues pruned to eliminate duplicates Z: 23 32.345 1.986 0.561 0.876 1.000 0.864 CB 1.617 23 residues pruned to eliminate duplicates Z: 33 46.267 2.013 0.991 0.801 0.969 0.750 CB 1.619 47 residues pruned to eliminate duplicates Z: 23 30.694 1.986 0.857 0.864 0.909 0.727 CB 1.431 23 residues pruned to eliminate duplicates Z: 35 35.508 1.966 0.847 0.735 0.912 0.647 CB 1.489 35 residues pruned to eliminate duplicates Z: 33 37.395 2.002 0.819 0.735 0.938 0.781 CB 1.569 33 residues pruned to eliminate duplicates Z: 36 33.968 1.928 0.886 0.683 0.943 0.714 CB 1.415 36 residues pruned to eliminate duplicates Z: 19 34.984 2.027 1.127 0.750 0.944 0.611 CB 1.620 19 residues pruned to eliminate duplicates Z: 33 46.771 2.013 1.052 0.738 1.000 0.844 CB 1.617 32 residues pruned to eliminate duplicates Z: 22 44.851 2.043 1.248 0.936 0.952 0.762 CB 1.559 22 residues pruned to eliminate duplicates Z: 32 47.614 2.065 0.978 0.777 1.000 0.806 CB 1.640 33 residues pruned to eliminate duplicates Z: 23 39.822 2.003 1.180 0.875 0.955 0.864 CB 1.482 23 residues pruned to eliminate duplicates Z: 32 40.898 2.022 0.961 0.767 0.935 0.774 CB 1.563 32 residues pruned to eliminate duplicates Z: 20 22.680 1.961 0.993 0.579 0.947 0.789 CB 1.303 7 residues pruned to eliminate duplicates Z: 22 44.720 2.075 1.217 0.922 0.905 0.810 CB 1.648 22 residues pruned to eliminate duplicates Z: 35 41.644 1.977 0.970 0.722 0.941 0.765 CB 1.596 35 residues pruned to eliminate duplicates Z: 33 40.293 1.993 0.867 0.786 0.938 0.875 CB 1.588 33 residues pruned to eliminate duplicates Z: 17 15.276 1.771 0.520 0.696 0.938 0.812 CB 1.265 17 residues pruned to eliminate duplicates Z: 28 21.479 1.787 0.627 0.665 0.963 0.778 CB 1.267 28 residues pruned to eliminate duplicates Z: 14 15.931 1.794 0.493 0.783 0.923 0.846 CB 1.393 14 residues pruned to eliminate duplicates Z: 23 16.466 1.767 0.478 0.659 0.909 0.591 CB 1.275 23 residues pruned to eliminate duplicates Z: 29 21.882 1.758 0.714 0.646 0.964 0.643 CB 1.242 29 residues pruned to eliminate duplicates Z: 37 20.313 1.802 0.626 0.615 0.889 0.500 CB 1.166 37 residues pruned to eliminate duplicates Z: 29 23.663 1.797 0.716 0.718 0.964 0.500 CB 1.235 29 residues pruned to eliminate duplicates Z: 29 21.211 1.833 0.649 0.683 0.929 0.571 CB 1.207 29 residues pruned to eliminate duplicates Z: 31 20.477 1.788 0.593 0.652 0.967 0.533 CB 1.179 31 residues pruned to eliminate duplicates Z: 36 20.354 1.792 0.559 0.638 0.943 0.543 CB 1.148 36 residues pruned to eliminate duplicates Z: 38 20.423 1.798 0.596 0.626 0.919 0.459 CB 1.131 38 residues pruned to eliminate duplicates Z: 38 24.563 1.824 0.665 0.665 0.973 0.568 CB 1.173 38 residues pruned to eliminate duplicates Z: 55 24.697 1.810 0.588 0.534 0.926 0.556 CB 1.222 55 residues pruned to eliminate duplicates Z: 6 4.495 1.508 0.221 0.416 1.000 0.800 CA 1.193 Z: 7 7.236 1.774 0.353 0.487 1.000 0.833 CA 1.247 7 residues pruned to eliminate duplicates Z: 13 7.883 1.836 0.196 0.473 0.917 0.667 CB 1.162 19 residues pruned to eliminate duplicates Z: 21 9.038 1.839 0.296 0.305 0.900 0.500 CB 1.169 21 residues pruned to eliminate duplicates Z: 23 8.531 1.748 0.373 0.335 0.909 0.455 CB 0.998 23 residues pruned to eliminate duplicates Z: 54 24.000 1.801 0.575 0.548 0.925 0.604 CB 1.200 54 residues pruned to eliminate duplicates Z: 37 18.825 1.852 0.576 0.507 0.889 0.667 CB 1.200 37 residues pruned to eliminate duplicates Z: 27 7.962 1.679 0.351 0.362 0.846 0.385 CB 0.943 27 residues pruned to eliminate duplicates Z: 26 13.697 1.825 0.623 0.392 0.840 0.600 CB 1.235 25 residues pruned to eliminate duplicates Z: 6 6.569 1.851 0.466 0.655 0.800 0.400 CB 1.172 6 residues pruned to eliminate duplicates Z: 32 14.793 1.821 0.616 0.471 0.871 0.548 CB 1.067 32 residues pruned to eliminate duplicates Z: 20 10.297 1.820 0.577 0.343 0.842 0.579 CB 1.159 20 residues pruned to eliminate duplicates Z: 12 8.479 1.805 0.559 0.333 1.000 0.545 CB 1.091 12 residues pruned to eliminate duplicates Z: 23 10.094 1.847 0.417 0.298 0.864 0.500 CB 1.194 23 residues pruned to eliminate duplicates Z: 48 19.519 1.811 0.491 0.513 0.915 0.468 CB 1.138 48 residues pruned to eliminate duplicates Z: 36 15.172 1.752 0.455 0.410 0.914 0.571 CB 1.208 36 residues pruned to eliminate duplicates Z: 52 19.455 1.761 0.448 0.482 0.902 0.412 CB 1.206 52 residues pruned to eliminate duplicates Z: 15 9.283 1.627 0.265 0.736 0.857 0.286 CB 1.138 15 residues pruned to eliminate duplicates Z: 8 10.078 1.847 0.552 0.495 0.857 0.571 N 1.558 8 residues pruned to eliminate duplicates Z: 29 23.408 1.914 0.749 0.617 0.857 0.464 CB 1.381 29 residues pruned to eliminate duplicates Z: 11 12.403 1.799 0.718 0.484 0.900 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 16 13.759 1.747 0.883 0.498 0.800 0.400 CB 1.351 17 residues pruned to eliminate duplicates Z: 9 13.204 1.802 0.629 0.672 0.875 0.500 CA 1.550 9 residues pruned to eliminate duplicates Z: 13 11.524 1.793 0.660 0.672 0.833 0.500 CB 1.144 13 residues pruned to eliminate duplicates Z: 15 15.077 1.844 0.700 0.586 0.786 0.500 CB 1.507 15 residues pruned to eliminate duplicates Z: 9 11.641 1.758 0.792 0.735 0.750 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 14 9.094 1.735 0.809 0.517 0.615 0.308 CB 1.284 14 residues pruned to eliminate duplicates Z: 7 5.099 1.723 0.307 0.829 0.667 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 10 6.571 1.558 0.558 0.656 0.889 0.667 CB 0.878 10 residues pruned to eliminate duplicates Z: 10 6.829 1.586 0.629 0.806 0.889 0.667 CB 0.759 10 residues pruned to eliminate duplicates Z: 10 6.592 1.531 0.272 0.905 1.000 0.889 CB 0.803 10 residues pruned to eliminate duplicates Z: 13 10.184 1.618 0.874 0.876 0.917 0.750 CB 0.769 12 residues pruned to eliminate duplicates Z: 15 9.670 1.542 0.534 0.893 1.000 1.000 CB 0.785 13 residues pruned to eliminate duplicates Z: 12 9.604 1.525 0.754 0.876 0.909 0.818 CB 0.865 12 residues pruned to eliminate duplicates Z: 13 7.753 1.539 0.754 0.859 1.000 0.667 CB 0.610 13 residues pruned to eliminate duplicates Z: 15 8.978 1.559 0.692 0.892 1.000 0.857 CB 0.653 15 residues pruned to eliminate duplicates Z: 10 5.822 1.505 0.636 0.808 0.889 0.222 CB 0.678 10 residues pruned to eliminate duplicates Z: 11 9.613 1.624 0.883 0.812 1.000 0.600 CB 0.758 11 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 15 B: 17 C: 72 D: 11 E: 20 F: 68 G: 12 H: 15 CC for partial structure against native data = 45.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.742, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.741, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 943 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 271 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 33.684 1.955 0.730 0.866 0.939 0.697 CB 1.351 B: 24 44.698 2.081 1.041 0.904 1.000 0.826 CB 1.563 24 residues pruned to eliminate duplicates C: 45 47.515 2.003 0.954 0.872 0.909 0.705 CB 1.468 D: 26 41.669 2.017 1.061 0.875 0.960 0.840 CB 1.519 26 residues pruned to eliminate duplicates E: 26 36.923 2.024 1.156 0.877 0.920 0.400 CB 1.336 25 residues pruned to eliminate duplicates F: 23 38.048 2.059 1.134 0.919 1.000 0.545 CB 1.301 23 residues pruned to eliminate duplicates G: 12 24.041 2.047 0.880 0.871 1.000 0.727 CB 1.374 H: 16 27.370 1.876 0.886 0.833 1.000 0.733 CB 1.499 I: 14 26.973 2.001 0.904 0.916 1.000 0.615 CB 1.387 12 residues pruned to eliminate duplicates J: 24 32.191 2.025 1.092 0.852 0.957 0.652 CB 1.225 24 residues pruned to eliminate duplicates K: 21 42.369 2.145 1.154 0.956 1.000 0.950 CB 1.408 21 residues pruned to eliminate duplicates L: 15 24.590 1.946 0.725 0.913 1.000 0.857 CB 1.385 15 residues pruned to eliminate duplicates M: 36 40.858 1.990 0.816 0.876 0.914 0.629 CB 1.520 36 residues pruned to eliminate duplicates N: 12 22.316 2.121 0.464 0.916 1.000 0.909 CB 1.529 12 residues pruned to eliminate duplicates O: 25 30.774 1.971 0.750 0.844 0.875 0.750 CB 1.549 25 residues pruned to eliminate duplicates P: 27 41.636 2.007 0.991 0.914 1.000 0.615 CB 1.445 26 residues pruned to eliminate duplicates Q: 19 31.770 2.013 1.006 0.861 1.000 0.667 CB 1.362 19 residues pruned to eliminate duplicates R: 32 30.043 1.948 0.848 0.811 0.871 0.645 CB 1.313 32 residues pruned to eliminate duplicates S: 23 38.004 1.920 1.011 0.901 0.909 0.773 CB 1.647 23 residues pruned to eliminate duplicates T: 14 21.370 2.028 0.635 0.878 0.923 0.923 CB 1.406 14 residues pruned to eliminate duplicates U: 25 41.971 1.983 1.241 0.928 1.000 0.625 CB 1.350 25 residues pruned to eliminate duplicates V: 24 38.503 2.005 1.239 0.888 0.913 0.609 CB 1.411 24 residues pruned to eliminate duplicates W: 21 24.121 1.798 0.655 0.862 0.950 0.800 CB 1.402 21 residues pruned to eliminate duplicates X: 24 38.428 2.015 0.972 0.935 1.000 0.609 CB 1.405 24 residues pruned to eliminate duplicates Y: 23 35.522 1.927 0.976 0.853 0.955 0.727 CB 1.539 23 residues pruned to eliminate duplicates Z: 23 39.376 1.999 0.990 0.926 0.909 0.909 CB 1.628 23 residues pruned to eliminate duplicates Z: 26 45.452 2.022 1.045 0.923 1.000 0.840 CB 1.545 27 residues pruned to eliminate duplicates Z: 14 19.219 1.936 0.567 0.858 0.923 0.846 CB 1.402 14 residues pruned to eliminate duplicates Z: 27 38.234 2.094 0.919 0.905 0.885 0.846 CB 1.501 27 residues pruned to eliminate duplicates Z: 29 45.903 2.079 1.042 0.875 0.964 0.786 CB 1.541 33 residues pruned to eliminate duplicates Z: 24 40.282 1.932 0.864 0.857 1.000 0.870 CB 1.719 24 residues pruned to eliminate duplicates Z: 22 36.925 2.012 0.708 0.922 1.000 0.905 CA 1.649 22 residues pruned to eliminate duplicates Z: 12 14.040 1.883 0.353 0.849 0.909 0.636 CB 1.354 Z: 22 26.308 1.971 0.442 0.852 0.952 0.810 CB 1.569 22 residues pruned to eliminate duplicates Z: 25 30.901 1.974 0.588 0.924 1.000 0.917 CB 1.414 25 residues pruned to eliminate duplicates Z: 13 21.674 1.874 0.677 0.927 1.000 1.000 CB 1.395 12 residues pruned to eliminate duplicates Z: 23 44.630 2.004 0.966 0.922 1.000 0.909 CB 1.699 24 residues pruned to eliminate duplicates Z: 14 17.931 1.828 0.563 0.830 1.000 0.846 CB 1.308 Z: 15 22.423 1.986 0.514 0.886 0.929 0.643 CB 1.548 16 residues pruned to eliminate duplicates Z: 14 19.325 1.844 0.412 0.888 1.000 0.692 CB 1.484 13 residues pruned to eliminate duplicates Z: 13 26.106 2.056 0.579 0.848 1.000 0.833 CB 1.721 13 residues pruned to eliminate duplicates Z: 15 18.060 1.798 0.599 0.856 1.000 0.643 CB 1.238 Z: 13 21.976 2.123 0.754 0.871 0.750 0.750 CB 1.658 13 residues pruned to eliminate duplicates Z: 26 35.605 2.012 0.797 0.866 0.960 0.840 CB 1.502 26 residues pruned to eliminate duplicates Z: 15 13.181 1.768 0.456 0.749 0.929 0.786 CB 1.180 15 residues pruned to eliminate duplicates Z: 24 35.502 2.003 0.904 0.900 1.000 0.696 CB 1.386 24 residues pruned to eliminate duplicates Z: 20 27.035 1.988 0.983 0.897 0.895 0.579 CB 1.259 20 residues pruned to eliminate duplicates Z: 37 24.548 1.939 0.280 0.715 0.889 0.694 CB 1.526 36 residues pruned to eliminate duplicates Z: 22 30.338 2.041 0.785 0.871 0.857 0.762 CB 1.546 22 residues pruned to eliminate duplicates Z: 30 17.357 1.775 0.693 0.489 0.828 0.483 CB 1.310 17 residues pruned to eliminate duplicates Z: 14 21.450 1.825 0.685 0.889 0.923 0.846 CB 1.509 14 residues pruned to eliminate duplicates Z: 15 14.585 1.793 0.358 0.845 1.000 0.929 CB 1.190 15 residues pruned to eliminate duplicates Z: 10 13.637 1.779 0.372 0.831 1.000 0.778 CB 1.399 Z: 26 44.372 2.004 1.094 0.909 1.000 0.600 CB 1.501 26 residues pruned to eliminate duplicates Z: 34 39.117 1.913 1.013 0.903 0.939 0.758 CB 1.342 34 residues pruned to eliminate duplicates Z: 27 36.635 1.953 0.889 0.898 1.000 0.731 CB 1.393 26 residues pruned to eliminate duplicates Z: 32 33.056 1.991 0.798 0.837 0.935 0.742 CB 1.326 32 residues pruned to eliminate duplicates Z: 14 16.118 1.845 0.529 0.793 1.000 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 29 42.962 2.133 0.974 0.796 0.929 0.821 CB 1.603 58 residues pruned to eliminate duplicates Z: 26 30.546 2.017 0.660 0.868 0.920 0.800 CB 1.449 26 residues pruned to eliminate duplicates Z: 13 15.060 1.781 0.359 0.896 1.000 0.917 CB 1.286 12 residues pruned to eliminate duplicates Z: 14 24.208 2.071 0.455 0.859 1.000 0.846 CB 1.639 14 residues pruned to eliminate duplicates Z: 14 15.782 1.823 0.435 0.872 0.923 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 19 7.448 1.784 0.201 0.420 0.889 0.500 CB 1.002 Z: 25 38.050 2.021 0.767 0.919 0.958 0.792 CB 1.599 25 residues pruned to eliminate duplicates Z: 24 39.074 1.990 1.167 0.855 0.957 0.739 CB 1.458 Z: 11 7.378 1.806 0.082 0.690 0.800 0.800 CB 1.254 Z: 14 20.723 1.818 0.713 0.852 0.923 0.769 CB 1.479 14 residues pruned to eliminate duplicates Z: 23 33.993 2.013 0.818 0.889 0.864 0.818 CB 1.650 23 residues pruned to eliminate duplicates Z: 14 13.590 1.835 0.431 0.846 0.923 0.923 CB 1.155 14 residues pruned to eliminate duplicates Z: 8 10.788 1.839 0.417 0.678 1.000 0.571 CB 1.328 8 residues pruned to eliminate duplicates Z: 12 13.986 1.743 0.762 0.791 0.818 0.636 CB 1.301 11 residues pruned to eliminate duplicates Z: 23 35.460 2.069 0.682 0.916 1.000 0.955 CB 1.535 23 residues pruned to eliminate duplicates Z: 27 29.521 1.934 0.637 0.906 0.962 0.846 CB 1.353 27 residues pruned to eliminate duplicates Z: 15 19.135 1.959 0.515 0.916 1.000 0.786 CB 1.217 15 residues pruned to eliminate duplicates Z: 9 13.267 1.860 0.341 0.799 1.000 0.625 CA 1.447 12 residues pruned to eliminate duplicates Z: 12 15.582 1.628 0.882 0.730 1.000 0.545 CB 1.247 10 residues pruned to eliminate duplicates Z: 13 15.340 1.775 0.623 0.842 0.917 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 14 16.160 1.861 0.493 0.862 0.923 0.769 CB 1.283 13 residues pruned to eliminate duplicates Z: 23 18.535 1.882 1.025 0.576 0.773 0.500 CB 1.247 23 residues pruned to eliminate duplicates Z: 30 26.417 1.993 0.481 0.865 0.862 0.828 CB 1.412 30 residues pruned to eliminate duplicates Z: 12 10.814 1.668 0.341 0.832 0.909 0.545 CB 1.204 Z: 27 7.814 1.748 0.173 0.332 0.885 0.462 CB 1.016 19 residues pruned to eliminate duplicates Z: 11 18.890 2.058 0.861 0.910 0.900 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 25 39.203 2.044 0.968 0.903 1.000 0.583 CB 1.418 25 residues pruned to eliminate duplicates Z: 15 15.655 1.745 0.503 0.778 0.929 0.500 CB 1.344 15 residues pruned to eliminate duplicates Z: 6 4.281 1.527 0.586 0.591 1.000 0.800 CB 0.725 Z: 11 14.013 1.677 0.538 0.867 1.000 0.800 CB 1.257 12 residues pruned to eliminate duplicates Z: 15 19.265 1.901 0.611 0.885 1.000 0.571 CB 1.213 14 residues pruned to eliminate duplicates Z: 20 9.094 1.785 0.446 0.380 1.000 0.737 CB 0.919 21 residues pruned to eliminate duplicates Z: 12 23.860 1.971 0.856 0.922 1.000 0.818 CB 1.383 13 residues pruned to eliminate duplicates Z: 14 28.860 2.100 0.883 0.829 1.000 0.615 CB 1.523 14 residues pruned to eliminate duplicates Z: 31 34.369 2.016 0.685 0.868 0.933 0.700 CB 1.447 31 residues pruned to eliminate duplicates Z: 40 44.486 1.992 0.974 0.865 0.872 0.564 CB 1.522 64 residues pruned to eliminate duplicates Z: 10 12.116 1.696 0.305 0.781 1.000 0.778 CB 1.424 12 residues pruned to eliminate duplicates Z: 24 40.878 2.065 1.003 0.911 1.000 0.870 CB 1.461 24 residues pruned to eliminate duplicates Z: 24 32.462 2.057 0.640 0.856 0.957 0.870 CB 1.547 Z: 23 33.853 1.888 1.047 0.883 0.864 0.727 CB 1.563 25 residues pruned to eliminate duplicates Z: 19 28.432 1.984 0.572 0.907 1.000 0.833 CB 1.527 19 residues pruned to eliminate duplicates Z: 13 14.145 1.754 0.608 0.811 0.917 0.750 CB 1.204 8 residues pruned to eliminate duplicates Z: 14 24.112 1.831 0.870 0.925 1.000 0.846 CB 1.371 13 residues pruned to eliminate duplicates Z: 15 22.711 1.973 0.675 0.909 1.000 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 16 21.116 2.023 0.920 0.820 0.800 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 21 38.745 2.036 0.891 0.914 0.900 0.750 CB 1.768 22 residues pruned to eliminate duplicates Z: 12 15.129 1.779 0.945 0.811 0.909 0.636 N 1.106 11 residues pruned to eliminate duplicates Z: 13 23.967 2.011 0.855 0.771 1.000 0.667 CB 1.460 13 residues pruned to eliminate duplicates Z: 15 12.811 1.714 0.255 0.905 1.000 0.786 CB 1.133 15 residues pruned to eliminate duplicates Z: 6 9.881 1.914 0.356 0.653 1.000 0.200 O 1.477 6 residues pruned to eliminate duplicates Z: 30 41.436 2.021 1.003 0.876 1.000 0.655 CB 1.381 30 residues pruned to eliminate duplicates Z: 13 13.548 1.640 0.399 0.842 1.000 0.667 CB 1.270 11 residues pruned to eliminate duplicates Z: 6 5.466 1.828 0.249 0.509 1.000 0.800 CB 1.061 Z: 13 24.261 2.102 0.893 0.820 0.833 0.750 CB 1.600 14 residues pruned to eliminate duplicates Z: 10 10.580 1.821 0.490 0.912 0.889 0.889 CB 1.036 10 residues pruned to eliminate duplicates Z: 12 11.669 1.785 0.651 0.551 0.909 0.545 CB 1.249 9 residues pruned to eliminate duplicates Z: 9 9.755 1.684 0.549 0.757 0.875 0.625 CB 1.202 9 residues pruned to eliminate duplicates Z: 12 12.428 1.860 0.213 0.867 0.909 0.818 CB 1.337 12 residues pruned to eliminate duplicates Z: 11 11.999 1.684 0.402 0.856 0.900 0.700 CB 1.317 11 residues pruned to eliminate duplicates Z: 14 25.375 1.834 0.993 0.915 1.000 0.769 CB 1.361 14 residues pruned to eliminate duplicates Z: 16 6.636 1.595 0.771 0.212 0.733 0.333 N 1.162 16 residues pruned to eliminate duplicates Z: 14 20.600 1.985 0.310 0.883 1.000 0.846 CB 1.589 14 residues pruned to eliminate duplicates Z: 11 6.984 1.814 0.240 0.540 0.800 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 14 25.815 2.060 0.731 0.830 1.000 0.846 CB 1.510 14 residues pruned to eliminate duplicates Z: 9 8.609 1.687 0.261 0.738 0.875 0.750 N 1.320 9 residues pruned to eliminate duplicates Z: 15 19.053 1.797 0.509 0.902 1.000 0.857 CB 1.339 15 residues pruned to eliminate duplicates Z: 7 3.126 1.220 0.495 0.390 0.833 0.167 O 0.943 Z: 18 27.703 2.030 0.602 0.892 1.000 0.941 CB 1.484 18 residues pruned to eliminate duplicates Z: 9 2.387 1.680 0.241 0.481 0.625 0.500 CB 0.660 Z: 7 3.966 1.462 0.490 0.273 0.833 0.500 CB 1.155 Z: 14 16.862 1.808 0.557 0.761 1.000 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 9 5.955 1.680 0.555 0.386 0.750 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 24 34.368 1.922 1.325 0.830 0.913 0.478 CB 1.321 24 residues pruned to eliminate duplicates Z: 52 53.414 2.097 0.959 0.808 0.902 0.706 CB 1.543 80 residues pruned to eliminate duplicates Z: 23 8.257 1.786 0.380 0.449 0.682 0.455 CB 1.104 23 residues pruned to eliminate duplicates Z: 14 26.491 2.052 0.834 0.896 1.000 0.615 CB 1.399 14 residues pruned to eliminate duplicates Z: 9 6.263 1.714 0.120 0.819 0.875 0.750 CB 0.999 9 residues pruned to eliminate duplicates Z: 12 15.388 1.951 0.488 0.889 0.909 0.636 CB 1.266 12 residues pruned to eliminate duplicates Z: 12 9.203 1.788 0.464 0.774 0.909 0.545 CB 0.915 12 residues pruned to eliminate duplicates Z: 15 16.889 1.755 0.437 0.841 0.929 0.643 CB 1.436 6 0.964 1.559 0.645 0.100 0.400 0.200 CB 0.701 ? Z: 11 11.927 1.789 0.224 0.790 1.000 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 21 13.273 1.872 0.576 0.428 0.800 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 15 13.732 1.945 0.473 0.591 0.929 0.571 CB 1.265 13 residues pruned to eliminate duplicates Z: 21 10.241 1.824 0.494 0.366 0.900 0.650 CB 1.079 20 residues pruned to eliminate duplicates Z: 11 15.491 2.023 0.409 0.869 1.000 0.900 CB 1.255 11 residues pruned to eliminate duplicates Z: 24 24.128 1.931 0.531 0.886 1.000 0.826 CB 1.228 24 residues pruned to eliminate duplicates Z: 13 11.213 1.802 0.389 0.762 0.917 0.667 CB 1.117 13 residues pruned to eliminate duplicates Z: 13 18.590 1.848 0.678 0.898 1.000 0.917 CB 1.238 13 residues pruned to eliminate duplicates Z: 6 8.203 1.726 0.355 0.572 1.000 0.600 CB 1.463 6 residues pruned to eliminate duplicates Z: 10 13.583 1.732 0.810 0.699 1.000 0.778 CB 1.205 10 residues pruned to eliminate duplicates Z: 12 14.243 1.913 0.667 0.865 0.909 0.727 CB 1.085 12 residues pruned to eliminate duplicates Z: 41 27.491 1.940 0.652 0.599 0.875 0.600 CB 1.410 41 residues pruned to eliminate duplicates Z: 22 38.119 2.108 0.901 0.930 1.000 1.000 CB 1.452 22 residues pruned to eliminate duplicates Z: 8 3.761 1.348 0.424 0.279 1.000 0.571 N 0.951 Z: 15 12.457 1.775 0.047 0.893 1.000 0.929 CB 1.287 16 residues pruned to eliminate duplicates Z: 10 14.191 1.760 0.480 0.732 1.000 0.556 N 1.475 10 residues pruned to eliminate duplicates Z: 6 10.849 1.726 0.681 0.870 1.000 1.000 CB 1.221 Z: 15 15.692 1.744 0.289 0.856 1.000 0.714 CB 1.376 15 residues pruned to eliminate duplicates Z: 7 3.700 1.602 0.312 0.836 0.833 0.833 CB 0.645 Z: 8 7.535 1.901 0.308 0.694 1.000 0.571 CB 0.959 5 residues pruned to eliminate duplicates Z: 9 11.790 1.581 0.447 0.857 1.000 0.500 CB 1.343 9 residues pruned to eliminate duplicates Z: 11 11.992 1.649 0.357 0.850 0.900 0.800 CB 1.395 11 residues pruned to eliminate duplicates Z: 23 35.026 1.900 0.856 0.864 0.955 0.773 CB 1.627 21 residues pruned to eliminate duplicates Z: 15 17.757 1.921 0.508 0.776 1.000 0.357 CB 1.284 15 residues pruned to eliminate duplicates Z: 9 7.436 1.706 0.708 0.282 1.000 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 18 11.280 1.723 0.484 0.414 0.882 0.529 CB 1.328 18 residues pruned to eliminate duplicates Z: 31 14.253 1.612 0.633 0.548 0.800 0.500 CB 1.179 27 residues pruned to eliminate duplicates Z: 11 12.774 1.717 0.843 0.783 0.800 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 6 7.502 1.730 0.639 0.401 1.000 0.600 O 1.313 Z: 7 5.303 1.436 0.237 0.439 1.000 0.667 CA 1.297 7 residues pruned to eliminate duplicates Z: 29 17.546 1.840 0.619 0.555 0.821 0.536 CB 1.284 29 residues pruned to eliminate duplicates Z: 10 7.421 1.778 0.526 0.505 0.778 0.667 CB 1.167 Z: 23 27.247 2.021 0.447 0.927 1.000 0.955 CB 1.393 23 residues pruned to eliminate duplicates Z: 22 40.429 2.014 0.963 0.911 0.952 0.714 CB 1.660 22 residues pruned to eliminate duplicates Z: 14 23.614 2.010 0.543 0.908 0.923 0.769 CB 1.625 14 residues pruned to eliminate duplicates Z: 12 13.265 1.693 0.274 0.828 1.000 0.909 CB 1.396 15 residues pruned to eliminate duplicates Z: 16 15.218 1.769 0.620 0.659 0.933 0.800 CB 1.268 22 residues pruned to eliminate duplicates Z: 6 5.574 1.564 0.656 0.828 1.000 0.800 CB 0.725 Z: 22 35.809 1.960 0.802 0.914 1.000 0.810 CB 1.563 22 residues pruned to eliminate duplicates Z: 8 3.418 1.462 0.530 0.318 0.857 0.571 CB 0.824 Z: 9 3.492 1.497 -0.014 0.526 0.750 0.625 CB 1.087 Z: 26 23.757 1.888 0.799 0.682 0.920 0.760 CB 1.287 26 residues pruned to eliminate duplicates Z: 12 19.372 1.913 1.343 0.818 0.818 0.364 CB 1.208 12 residues pruned to eliminate duplicates Z: 11 11.823 1.645 0.471 0.765 1.000 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 10 18.302 1.956 1.017 0.849 0.778 0.667 CB 1.474 10 residues pruned to eliminate duplicates Z: 14 13.882 1.734 0.501 0.839 0.846 0.615 CB 1.306 14 residues pruned to eliminate duplicates Z: 16 13.644 1.845 0.476 0.619 0.867 0.533 CB 1.334 16 residues pruned to eliminate duplicates Z: 21 19.404 1.912 0.561 0.572 0.850 0.750 CB 1.596 24 residues pruned to eliminate duplicates Z: 38 20.848 1.840 0.559 0.659 0.892 0.568 CB 1.156 41 residues pruned to eliminate duplicates Z: 6 5.706 1.658 0.579 0.870 1.000 1.000 CB 0.712 Z: 13 21.081 1.957 0.528 0.845 0.917 0.750 CB 1.650 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 11.124 1.845 0.445 0.539 0.923 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 14 22.965 2.017 0.614 0.778 1.000 0.538 CB 1.530 13 residues pruned to eliminate duplicates Z: 16 25.073 1.939 0.685 0.895 1.000 0.800 CB 1.420 16 residues pruned to eliminate duplicates Z: 14 24.964 2.000 0.693 0.902 1.000 0.692 CB 1.458 14 residues pruned to eliminate duplicates Z: 14 24.430 2.059 0.733 0.849 1.000 0.462 CB 1.407 15 residues pruned to eliminate duplicates Z: 15 24.456 1.961 0.661 0.887 1.000 0.714 CB 1.447 15 residues pruned to eliminate duplicates Z: 30 24.168 1.849 0.666 0.678 0.966 0.621 CB 1.281 30 residues pruned to eliminate duplicates Z: 12 26.259 2.014 1.270 0.835 0.909 0.727 CB 1.427 12 residues pruned to eliminate duplicates Z: 14 23.760 2.058 0.839 0.772 0.923 0.692 CB 1.483 14 residues pruned to eliminate duplicates Z: 15 24.306 2.006 0.880 0.869 1.000 0.429 CB 1.259 15 residues pruned to eliminate duplicates Z: 18 21.172 1.847 0.826 0.730 1.000 0.471 CB 1.238 18 residues pruned to eliminate duplicates Z: 16 20.154 1.970 0.649 0.830 0.933 0.400 CB 1.290 16 residues pruned to eliminate duplicates Z: 16 12.962 1.733 0.748 0.531 0.867 0.733 CB 1.237 16 residues pruned to eliminate duplicates Z: 6 5.412 1.744 0.334 0.456 1.000 0.200 CB 1.089 Z: 8 5.660 1.417 0.335 0.566 1.000 0.429 CB 1.061 6 residues pruned to eliminate duplicates Z: 14 17.209 1.848 0.392 0.728 1.000 0.385 CB 1.510 16 residues pruned to eliminate duplicates Z: 14 25.862 2.159 0.714 0.824 1.000 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 18 26.324 2.093 0.486 0.782 1.000 0.824 CB 1.601 18 residues pruned to eliminate duplicates Z: 22 18.117 1.924 0.451 0.594 0.905 0.619 CB 1.431 22 residues pruned to eliminate duplicates Z: 22 18.423 1.846 0.403 0.691 0.905 0.667 CB 1.440 22 residues pruned to eliminate duplicates Z: 20 20.799 1.988 0.598 0.603 0.895 0.632 CB 1.522 20 residues pruned to eliminate duplicates Z: 15 18.134 1.957 0.456 0.681 1.000 0.500 CB 1.440 15 residues pruned to eliminate duplicates Z: 18 25.519 2.060 0.548 0.724 1.000 0.647 CB 1.586 18 residues pruned to eliminate duplicates Z: 22 19.468 1.869 0.551 0.668 0.905 0.714 CB 1.387 22 residues pruned to eliminate duplicates Z: 20 18.315 1.905 0.618 0.587 0.895 0.632 CB 1.401 20 residues pruned to eliminate duplicates Z: 19 26.434 2.010 0.822 0.736 0.944 0.556 CB 1.458 19 residues pruned to eliminate duplicates Z: 19 22.533 1.982 0.906 0.703 0.944 0.500 CB 1.238 19 residues pruned to eliminate duplicates Z: 14 5.213 1.567 0.546 0.145 0.769 0.231 N 1.203 3 residues pruned to eliminate duplicates Z: 15 18.969 1.777 0.724 0.885 1.000 0.857 CB 1.195 14 residues pruned to eliminate duplicates Z: 15 17.368 1.803 0.426 0.900 1.000 0.857 CB 1.290 15 residues pruned to eliminate duplicates Z: 37 25.546 1.929 0.510 0.631 0.917 0.694 CB 1.409 36 residues pruned to eliminate duplicates Z: 15 20.036 1.848 0.515 0.892 1.000 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 23 18.920 1.860 0.446 0.684 1.000 0.682 CB 1.267 23 residues pruned to eliminate duplicates Z: 18 13.632 1.739 0.530 0.732 0.882 0.824 CB 1.143 18 residues pruned to eliminate duplicates Z: 23 20.426 1.834 0.601 0.649 0.955 0.727 CB 1.352 21 residues pruned to eliminate duplicates Z: 14 20.419 1.826 0.637 0.867 1.000 0.846 CB 1.387 16 residues pruned to eliminate duplicates Z: 14 17.987 1.820 0.549 0.872 0.923 0.538 CB 1.397 14 residues pruned to eliminate duplicates Z: 18 13.192 1.695 0.572 0.713 0.882 0.529 CB 1.123 18 residues pruned to eliminate duplicates Z: 16 15.312 1.871 0.510 0.774 0.933 0.467 CB 1.177 16 residues pruned to eliminate duplicates Z: 19 14.232 1.789 0.550 0.685 0.833 0.611 CB 1.225 19 residues pruned to eliminate duplicates Z: 70 54.713 2.060 0.884 0.718 0.942 0.783 CB 1.479 71 residues pruned to eliminate duplicates Z: 16 23.456 1.979 0.657 0.775 1.000 0.667 CB 1.449 16 residues pruned to eliminate duplicates Z: 20 21.516 1.925 0.609 0.683 1.000 0.579 CB 1.347 20 residues pruned to eliminate duplicates Z: 37 29.028 1.973 0.627 0.628 0.944 0.611 CB 1.415 37 residues pruned to eliminate duplicates Z: 6 4.719 1.422 0.456 0.373 1.000 0.800 CA 1.168 6 residues pruned to eliminate duplicates Z: 13 9.926 1.772 0.682 0.433 0.917 0.417 CB 1.124 13 residues pruned to eliminate duplicates Z: 28 17.451 1.882 0.684 0.487 0.815 0.407 CB 1.318 28 residues pruned to eliminate duplicates Z: 18 14.578 1.878 0.977 0.385 0.882 0.529 CB 1.220 18 residues pruned to eliminate duplicates Z: 35 23.722 1.900 0.684 0.581 0.882 0.500 CB 1.333 35 residues pruned to eliminate duplicates Z: 28 19.988 1.826 0.772 0.565 0.926 0.556 CB 1.205 28 residues pruned to eliminate duplicates Z: 18 17.975 1.898 0.802 0.594 0.882 0.824 CB 1.320 18 residues pruned to eliminate duplicates Z: 10 16.317 1.897 0.617 0.629 1.000 0.778 CB 1.571 10 residues pruned to eliminate duplicates Z: 45 21.914 1.747 0.589 0.562 0.886 0.500 CB 1.265 45 residues pruned to eliminate duplicates Z: 33 23.763 1.861 0.650 0.641 0.969 0.656 CB 1.237 33 residues pruned to eliminate duplicates Z: 18 19.998 1.943 0.536 0.690 0.941 0.824 CB 1.450 18 residues pruned to eliminate duplicates Z: 54 56.505 2.125 0.769 0.823 0.981 0.906 CB 1.591 54 residues pruned to eliminate duplicates Z: 17 22.484 1.985 0.703 0.660 0.938 0.750 CB 1.528 17 residues pruned to eliminate duplicates Z: 25 25.201 1.917 0.602 0.727 0.958 0.833 CB 1.424 25 residues pruned to eliminate duplicates Z: 25 27.607 1.867 0.817 0.732 0.958 0.750 CB 1.407 25 residues pruned to eliminate duplicates Z: 19 24.249 1.959 0.698 0.691 1.000 0.722 CB 1.443 19 residues pruned to eliminate duplicates Z: 37 25.349 1.817 0.741 0.539 0.889 0.583 CB 1.446 37 residues pruned to eliminate duplicates Z: 55 48.508 2.049 0.697 0.748 0.963 0.796 CB 1.579 55 residues pruned to eliminate duplicates Z: 44 48.743 2.120 0.803 0.825 0.953 0.791 CB 1.539 44 residues pruned to eliminate duplicates Z: 40 53.072 2.162 0.798 0.856 1.000 0.795 CB 1.613 40 residues pruned to eliminate duplicates Z: 36 41.723 2.027 1.010 0.682 0.943 0.657 CB 1.553 36 residues pruned to eliminate duplicates Z: 53 53.183 2.107 0.883 0.781 0.962 0.731 CB 1.509 53 residues pruned to eliminate duplicates Z: 44 59.677 2.168 1.042 0.860 0.977 0.791 CB 1.548 44 residues pruned to eliminate duplicates Z: 40 52.678 2.157 0.873 0.837 0.974 0.821 CB 1.603 40 residues pruned to eliminate duplicates Z: 54 57.812 2.126 0.843 0.828 0.962 0.811 CB 1.586 54 residues pruned to eliminate duplicates Z: 40 62.196 2.190 1.208 0.847 0.974 0.795 CB 1.569 40 residues pruned to eliminate duplicates Z: 28 38.065 2.053 1.058 0.786 0.852 0.593 CB 1.583 28 residues pruned to eliminate duplicates Z: 45 40.768 2.018 0.925 0.685 0.955 0.727 CB 1.399 45 residues pruned to eliminate duplicates Z: 45 44.626 2.060 0.977 0.773 0.886 0.477 CB 1.464 45 residues pruned to eliminate duplicates Z: 51 58.027 2.125 1.143 0.796 0.920 0.680 CB 1.511 52 residues pruned to eliminate duplicates Z: 25 46.597 2.024 1.253 0.924 1.000 0.667 CB 1.465 25 residues pruned to eliminate duplicates Z: 25 45.500 2.122 1.104 0.824 1.000 0.583 CB 1.572 25 residues pruned to eliminate duplicates Z: 38 41.722 2.129 0.536 0.846 0.973 0.811 CB 1.602 38 residues pruned to eliminate duplicates Z: 40 55.445 2.171 1.016 0.839 0.974 0.744 CB 1.554 40 residues pruned to eliminate duplicates Z: 43 58.630 2.172 0.988 0.861 1.000 0.690 CB 1.540 43 residues pruned to eliminate duplicates Z: 50 49.494 2.094 0.933 0.726 0.918 0.755 CB 1.552 50 residues pruned to eliminate duplicates Z: 45 57.347 2.119 1.016 0.851 0.955 0.727 CB 1.568 45 residues pruned to eliminate duplicates Z: 45 59.965 2.148 1.067 0.866 0.977 0.727 CB 1.526 45 residues pruned to eliminate duplicates Z: 33 38.173 1.985 0.855 0.889 0.969 0.812 CB 1.362 33 residues pruned to eliminate duplicates Z: 46 61.330 2.131 1.117 0.846 0.978 0.600 CB 1.539 46 residues pruned to eliminate duplicates Z: 28 51.714 2.217 1.042 0.806 1.000 0.852 CB 1.684 28 residues pruned to eliminate duplicates Z: 46 57.834 2.085 1.062 0.858 1.000 0.733 CB 1.476 46 residues pruned to eliminate duplicates Z: 41 59.860 2.179 1.079 0.843 0.950 0.700 CB 1.637 41 residues pruned to eliminate duplicates Z: 41 48.710 2.148 1.031 0.775 0.925 0.750 CB 1.498 41 residues pruned to eliminate duplicates Z: 39 54.177 2.103 1.156 0.817 0.974 0.605 CB 1.511 39 residues pruned to eliminate duplicates Z: 53 57.399 2.073 1.052 0.773 0.942 0.654 CB 1.561 53 residues pruned to eliminate duplicates Z: 44 63.951 2.159 1.181 0.876 1.000 0.674 CB 1.506 44 residues pruned to eliminate duplicates Z: 44 55.629 2.144 1.075 0.826 0.930 0.674 CB 1.546 44 residues pruned to eliminate duplicates Z: 45 54.728 2.124 1.082 0.843 0.955 0.705 CB 1.456 45 residues pruned to eliminate duplicates Z: 44 66.339 2.167 1.158 0.866 0.977 0.674 CB 1.621 44 residues pruned to eliminate duplicates Z: 44 64.089 2.167 1.120 0.850 0.977 0.698 CB 1.614 44 residues pruned to eliminate duplicates Z: 54 68.861 2.141 1.141 0.841 1.000 0.830 CB 1.539 54 residues pruned to eliminate duplicates Z: 43 69.578 2.210 1.200 0.866 0.976 0.810 CB 1.656 43 residues pruned to eliminate duplicates Z: 40 57.563 2.172 1.117 0.839 0.974 0.795 CB 1.536 40 residues pruned to eliminate duplicates Z: 32 35.164 2.050 0.570 0.727 1.000 0.710 CB 1.599 32 residues pruned to eliminate duplicates Z: 34 27.735 1.976 0.419 0.711 0.909 0.727 CB 1.564 34 residues pruned to eliminate duplicates Z: 31 37.789 2.097 0.461 0.801 1.000 0.833 CB 1.730 31 residues pruned to eliminate duplicates Z: 33 34.308 2.050 0.528 0.741 0.969 0.781 CB 1.610 33 residues pruned to eliminate duplicates Z: 12 14.024 1.871 0.475 0.591 0.909 0.727 CB 1.545 12 residues pruned to eliminate duplicates Z: 26 20.394 1.857 0.634 0.566 0.880 0.640 CB 1.433 26 residues pruned to eliminate duplicates Z: 13 11.364 1.773 0.307 0.519 0.917 0.583 CB 1.516 13 residues pruned to eliminate duplicates Z: 91 34.963 1.866 0.609 0.569 0.911 0.589 CB 1.261 104 residues pruned to eliminate duplicates Z: 14 17.646 1.859 0.695 0.696 0.923 0.615 CB 1.406 14 residues pruned to eliminate duplicates Z: 34 44.640 2.067 0.905 0.731 0.970 0.758 CB 1.653 40 residues pruned to eliminate duplicates Z: 24 34.806 1.982 1.023 0.859 0.913 0.696 CB 1.459 24 residues pruned to eliminate duplicates Z: 21 25.729 1.997 0.870 0.602 0.900 0.800 CB 1.553 21 residues pruned to eliminate duplicates Z: 34 42.717 2.053 0.923 0.746 0.970 0.818 CB 1.558 34 residues pruned to eliminate duplicates Z: 34 44.222 2.078 0.916 0.740 0.939 0.848 CB 1.660 34 residues pruned to eliminate duplicates Z: 32 41.573 2.087 0.848 0.759 1.000 0.839 CB 1.538 32 residues pruned to eliminate duplicates Z: 43 44.404 2.026 1.114 0.710 0.905 0.762 CB 1.461 43 residues pruned to eliminate duplicates Z: 21 28.815 2.017 1.016 0.656 0.950 0.750 CB 1.443 21 residues pruned to eliminate duplicates Z: 32 43.053 2.064 0.997 0.763 0.935 0.839 CB 1.588 32 residues pruned to eliminate duplicates Z: 34 44.307 2.053 0.959 0.760 0.970 0.818 CB 1.569 35 residues pruned to eliminate duplicates Z: 24 37.232 2.022 0.986 0.831 0.957 0.739 CB 1.518 24 residues pruned to eliminate duplicates Z: 32 43.679 2.079 0.937 0.793 0.935 0.871 CB 1.611 32 residues pruned to eliminate duplicates Z: 35 41.083 1.955 0.823 0.721 0.971 0.794 CB 1.669 35 residues pruned to eliminate duplicates Z: 19 21.561 1.958 0.686 0.681 0.889 0.722 CB 1.466 19 residues pruned to eliminate duplicates Z: 32 28.898 1.960 0.970 0.593 0.871 0.710 CB 1.413 32 residues pruned to eliminate duplicates Z: 21 32.999 2.023 1.121 0.713 0.950 0.850 CB 1.492 21 residues pruned to eliminate duplicates Z: 26 19.573 1.865 0.951 0.600 0.840 0.520 CB 1.164 36 residues pruned to eliminate duplicates Z: 20 29.220 2.022 0.987 0.711 0.947 0.737 CB 1.454 20 residues pruned to eliminate duplicates Z: 18 18.761 1.876 0.441 0.734 1.000 0.765 CB 1.364 18 residues pruned to eliminate duplicates Z: 55 25.574 1.815 0.451 0.652 0.926 0.648 CB 1.239 57 residues pruned to eliminate duplicates Z: 15 16.499 1.950 0.430 0.807 0.929 0.786 CB 1.303 15 residues pruned to eliminate duplicates Z: 15 13.694 1.963 0.301 0.660 1.000 0.643 CB 1.235 15 residues pruned to eliminate duplicates Z: 16 16.396 1.917 0.453 0.692 0.933 0.600 CB 1.366 16 residues pruned to eliminate duplicates Z: 16 16.097 1.931 0.200 0.751 1.000 0.600 CB 1.435 16 residues pruned to eliminate duplicates Z: 15 13.503 1.958 0.346 0.667 0.929 0.714 CB 1.264 15 residues pruned to eliminate duplicates Z: 13 20.110 1.959 0.563 0.879 1.000 1.000 CB 1.376 13 residues pruned to eliminate duplicates Z: 15 14.636 1.973 0.429 0.645 0.929 0.714 CB 1.305 15 residues pruned to eliminate duplicates Z: 15 13.003 1.950 0.430 0.624 0.929 0.714 CB 1.194 15 residues pruned to eliminate duplicates Z: 14 13.749 1.981 0.431 0.661 0.923 0.692 CB 1.255 14 residues pruned to eliminate duplicates Z: 14 12.881 1.976 0.233 0.660 0.923 0.538 CB 1.369 14 residues pruned to eliminate duplicates Z: 43 24.393 1.877 0.413 0.656 0.929 0.619 CB 1.322 43 residues pruned to eliminate duplicates Z: 29 15.581 1.823 0.252 0.658 0.893 0.643 CB 1.248 29 residues pruned to eliminate duplicates Z: 16 9.336 1.747 0.210 0.604 0.800 0.600 CB 1.292 16 residues pruned to eliminate duplicates Z: 13 10.719 1.750 0.310 0.651 0.833 0.417 CB 1.408 13 residues pruned to eliminate duplicates Z: 23 9.433 1.709 0.305 0.562 0.773 0.500 CB 1.098 23 residues pruned to eliminate duplicates Z: 17 10.711 1.687 0.495 0.541 0.875 0.500 CB 1.166 17 residues pruned to eliminate duplicates Z: 67 22.437 1.820 0.424 0.494 0.894 0.636 CB 1.200 67 residues pruned to eliminate duplicates Z: 13 16.764 1.661 0.548 0.840 1.000 0.833 CB 1.404 13 residues pruned to eliminate duplicates Z: 29 21.462 1.867 0.482 0.662 0.964 0.714 CB 1.309 29 residues pruned to eliminate duplicates Z: 23 18.487 1.811 0.497 0.654 0.955 0.727 CB 1.320 23 residues pruned to eliminate duplicates Z: 44 26.739 1.872 0.483 0.653 0.953 0.674 CB 1.336 44 residues pruned to eliminate duplicates Z: 72 19.076 1.758 0.460 0.428 0.901 0.451 CB 1.055 72 residues pruned to eliminate duplicates Z: 29 20.670 1.816 0.562 0.689 0.929 0.679 CB 1.248 29 residues pruned to eliminate duplicates Z: 30 19.314 1.832 0.475 0.672 0.897 0.621 CB 1.264 30 residues pruned to eliminate duplicates Z: 30 21.537 1.845 0.501 0.647 0.966 0.586 CB 1.305 30 residues pruned to eliminate duplicates Z: 31 19.942 1.779 0.647 0.622 0.933 0.533 CB 1.187 31 residues pruned to eliminate duplicates Z: 46 25.334 1.867 0.471 0.625 0.911 0.556 CB 1.342 46 residues pruned to eliminate duplicates Z: 28 21.893 1.837 0.548 0.668 0.963 0.667 CB 1.317 28 residues pruned to eliminate duplicates Z: 29 21.573 1.841 0.589 0.685 0.929 0.500 CB 1.267 29 residues pruned to eliminate duplicates Z: 44 27.803 1.874 0.535 0.678 0.977 0.698 CB 1.281 44 residues pruned to eliminate duplicates Z: 30 20.902 1.822 0.579 0.670 0.897 0.379 CB 1.287 30 residues pruned to eliminate duplicates Z: 42 24.514 1.864 0.489 0.641 0.951 0.610 CB 1.272 42 residues pruned to eliminate duplicates Z: 29 20.872 1.853 0.505 0.699 0.964 0.607 CB 1.223 29 residues pruned to eliminate duplicates Z: 31 22.667 1.835 0.617 0.677 0.933 0.600 CB 1.270 31 residues pruned to eliminate duplicates Z: 57 18.835 1.791 0.379 0.511 0.911 0.554 CB 1.107 57 residues pruned to eliminate duplicates Z: 40 20.440 1.807 0.669 0.600 0.872 0.410 CB 1.131 40 residues pruned to eliminate duplicates Z: 30 18.963 1.817 0.503 0.669 0.966 0.517 CB 1.143 30 residues pruned to eliminate duplicates Z: 37 24.421 1.827 0.571 0.633 0.944 0.583 CB 1.325 37 residues pruned to eliminate duplicates Z: 48 23.828 1.849 0.559 0.549 0.957 0.702 CB 1.201 48 residues pruned to eliminate duplicates Z: 50 24.429 1.826 0.473 0.571 0.959 0.571 CB 1.263 50 residues pruned to eliminate duplicates Z: 42 22.645 1.840 0.546 0.574 0.927 0.585 CB 1.249 42 residues pruned to eliminate duplicates Z: 13 7.547 1.845 0.400 0.316 0.833 0.500 CB 1.241 13 residues pruned to eliminate duplicates Z: 41 17.381 1.731 0.441 0.485 0.875 0.650 CB 1.278 41 residues pruned to eliminate duplicates Z: 37 23.121 1.845 0.604 0.639 0.944 0.556 CB 1.210 37 residues pruned to eliminate duplicates Z: 52 21.003 1.820 0.367 0.570 0.882 0.627 CB 1.252 52 residues pruned to eliminate duplicates Z: 25 10.211 1.811 0.376 0.379 0.833 0.625 CB 1.142 25 residues pruned to eliminate duplicates Z: 52 22.193 1.852 0.559 0.548 0.863 0.529 CB 1.191 52 residues pruned to eliminate duplicates Z: 10 10.672 1.913 0.466 0.450 0.889 0.778 CB 1.503 10 residues pruned to eliminate duplicates Z: 69 25.064 1.836 0.510 0.524 0.912 0.397 CB 1.175 69 residues pruned to eliminate duplicates Z: 37 16.567 1.862 0.540 0.486 0.889 0.667 CB 1.099 37 residues pruned to eliminate duplicates Z: 33 10.550 1.764 0.205 0.442 0.875 0.438 CB 1.065 33 residues pruned to eliminate duplicates Z: 23 8.024 1.775 0.287 0.300 0.818 0.591 CB 1.144 23 residues pruned to eliminate duplicates Z: 20 7.543 1.806 0.248 0.317 0.947 0.632 CB 0.992 20 residues pruned to eliminate duplicates Z: 20 7.503 1.799 0.262 0.322 0.947 0.526 CB 0.974 20 residues pruned to eliminate duplicates Z: 27 8.664 1.764 0.422 0.283 0.808 0.577 CB 1.071 27 residues pruned to eliminate duplicates Z: 11 5.370 1.646 0.558 0.300 0.900 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 14 5.028 1.815 0.387 0.307 0.769 0.462 CB 0.892 14 residues pruned to eliminate duplicates Z: 26 10.733 1.746 0.324 0.379 0.960 0.680 CB 1.100 26 residues pruned to eliminate duplicates Z: 15 7.549 1.739 0.490 0.350 0.929 0.571 CB 0.986 15 residues pruned to eliminate duplicates Z: 9 6.385 1.805 0.418 0.364 0.875 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 13 5.814 1.724 0.512 0.318 0.750 0.417 CB 1.050 13 residues pruned to eliminate duplicates Z: 12 7.781 1.826 0.689 0.405 0.818 0.727 CB 1.027 12 residues pruned to eliminate duplicates Z: 9 6.077 1.846 0.592 0.404 0.750 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 12 15.376 1.961 0.431 0.644 1.000 0.364 CB 1.444 13 residues pruned to eliminate duplicates Z: 13 12.521 1.641 0.692 0.581 0.917 0.667 CB 1.314 13 residues pruned to eliminate duplicates Z: 15 9.321 1.730 0.320 0.431 0.857 0.571 CB 1.368 15 residues pruned to eliminate duplicates Z: 33 24.143 1.859 0.725 0.652 0.906 0.469 CB 1.275 44 residues pruned to eliminate duplicates Z: 11 13.862 1.782 0.553 0.742 0.900 0.600 CB 1.417 11 residues pruned to eliminate duplicates Z: 10 10.981 1.996 0.535 0.541 0.778 0.556 CB 1.476 10 residues pruned to eliminate duplicates Z: 12 13.108 1.935 0.596 0.555 0.818 0.455 CB 1.483 12 residues pruned to eliminate duplicates Z: 26 15.138 1.805 0.572 0.540 0.840 0.480 CB 1.221 26 residues pruned to eliminate duplicates Z: 14 13.831 1.833 0.586 0.605 0.846 0.385 CB 1.410 14 residues pruned to eliminate duplicates Z: 31 25.092 1.943 0.751 0.658 0.867 0.433 CB 1.341 31 residues pruned to eliminate duplicates Z: 7 9.539 1.696 0.559 0.890 1.000 1.000 CB 1.060 6 residues pruned to eliminate duplicates Z: 11 7.488 1.624 0.484 0.791 0.900 0.800 CB 0.845 7 residues pruned to eliminate duplicates Z: 7 7.036 1.678 0.501 0.859 1.000 0.667 CB 0.839 7 residues pruned to eliminate duplicates Z: 8 8.688 1.716 0.478 0.727 1.000 0.714 CB 1.055 8 residues pruned to eliminate duplicates Z: 9 7.267 1.596 0.599 0.643 0.875 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 7 5.663 1.658 0.415 0.811 0.833 0.667 CB 0.902 7 residues pruned to eliminate duplicates Z: 11 6.752 1.509 0.230 0.846 1.000 0.900 CB 0.855 10 residues pruned to eliminate duplicates Z: 14 7.553 1.541 0.572 0.877 0.923 0.769 CB 0.680 12 residues pruned to eliminate duplicates Z: 13 7.036 1.566 0.628 0.850 1.000 0.833 CB 0.590 13 residues pruned to eliminate duplicates Z: 11 5.932 1.413 0.906 0.755 0.900 0.500 CB 0.616 11 residues pruned to eliminate duplicates Z: 11 4.850 1.310 0.514 0.625 1.000 0.300 CB 0.687 6 residues pruned to eliminate duplicates Z: 6 4.229 1.506 0.622 0.809 1.000 0.800 CB 0.591 6 residues pruned to eliminate duplicates Z: 7 5.628 1.526 0.564 0.816 1.000 0.667 CB 0.731 7 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 70 B: 106 C: 32 D: 16 CC for partial structure against native data = 41.31 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.516, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.591, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.735, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.734, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 964 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 38.896 2.112 0.730 0.913 1.000 0.870 CB 1.571 B: 22 32.579 2.016 0.865 0.868 1.000 0.429 CB 1.382 C: 23 39.021 2.082 0.668 0.885 1.000 0.818 CB 1.729 D: 21 37.073 2.095 0.771 0.898 0.950 0.950 CA 1.682 21 residues pruned to eliminate duplicates E: 24 41.807 2.101 1.114 0.866 0.957 0.652 CB 1.502 24 residues pruned to eliminate duplicates F: 30 40.078 2.064 0.887 0.895 0.966 0.828 CB 1.419 24 residues pruned to eliminate duplicates G: 14 21.877 1.979 0.660 0.869 0.923 0.692 CB 1.462 H: 13 21.593 2.038 0.586 0.846 0.917 0.917 CB 1.562 13 residues pruned to eliminate duplicates I: 32 31.370 1.969 0.668 0.870 0.903 0.677 CB 1.387 32 residues pruned to eliminate duplicates J: 22 37.287 2.007 0.756 0.911 0.952 0.762 CB 1.718 22 residues pruned to eliminate duplicates K: 20 33.214 2.024 1.134 0.910 0.947 0.684 CB 1.320 19 residues pruned to eliminate duplicates L: 27 37.487 1.942 1.009 0.849 0.962 0.577 CB 1.453 27 residues pruned to eliminate duplicates M: 27 30.261 1.964 0.697 0.807 0.885 0.769 CB 1.541 27 residues pruned to eliminate duplicates N: 24 33.063 2.001 0.973 0.905 0.913 0.652 CB 1.361 24 residues pruned to eliminate duplicates O: 23 46.275 2.124 1.150 0.913 1.000 0.864 CB 1.529 23 residues pruned to eliminate duplicates P: 24 36.896 1.931 0.781 0.886 0.957 0.826 CB 1.687 24 residues pruned to eliminate duplicates Q: 25 39.161 2.051 1.089 0.906 1.000 0.625 CB 1.326 22 residues pruned to eliminate duplicates R: 22 39.258 1.977 0.985 0.859 0.952 0.524 CB 1.686 22 residues pruned to eliminate duplicates S: 22 29.727 2.034 0.372 0.914 1.000 0.905 CB 1.644 22 residues pruned to eliminate duplicates T: 15 23.066 1.940 0.681 0.898 0.857 0.643 CB 1.577 14 residues pruned to eliminate duplicates U: 29 37.932 2.042 0.977 0.879 0.964 0.786 CB 1.335 29 residues pruned to eliminate duplicates V: 26 39.901 2.013 0.966 0.903 1.000 0.800 CB 1.437 26 residues pruned to eliminate duplicates W: 18 26.570 2.083 0.701 0.894 0.882 0.706 CB 1.479 18 residues pruned to eliminate duplicates X: 22 41.020 2.114 1.169 0.906 1.000 0.810 CB 1.388 22 residues pruned to eliminate duplicates Y: 24 32.810 1.928 0.618 0.882 1.000 0.826 CB 1.587 24 residues pruned to eliminate duplicates Z: 25 42.426 2.060 1.004 0.928 1.000 0.750 CB 1.469 26 residues pruned to eliminate duplicates Z: 23 34.190 2.033 0.718 0.912 0.909 0.864 CB 1.626 23 residues pruned to eliminate duplicates Z: 11 10.276 1.725 0.168 0.681 0.900 0.700 CB 1.516 Z: 28 16.407 1.787 0.663 0.483 0.815 0.519 CB 1.327 11 residues pruned to eliminate duplicates Z: 21 34.187 2.124 1.254 0.895 0.900 0.800 CB 1.272 21 residues pruned to eliminate duplicates Z: 43 56.515 1.994 1.050 0.919 0.976 0.643 CB 1.541 46 residues pruned to eliminate duplicates Z: 19 31.334 1.920 1.077 0.923 0.889 0.500 N 1.465 19 residues pruned to eliminate duplicates Z: 25 40.952 1.970 0.999 0.939 1.000 0.667 CB 1.475 25 residues pruned to eliminate duplicates Z: 13 23.889 2.028 0.806 0.832 0.917 0.917 CB 1.543 13 residues pruned to eliminate duplicates Z: 44 54.044 2.141 0.934 0.868 1.000 0.767 CB 1.456 73 residues pruned to eliminate duplicates Z: 22 33.779 2.065 0.773 0.880 0.952 0.857 CB 1.531 Z: 26 29.279 1.989 0.533 0.803 0.920 0.680 CB 1.602 27 residues pruned to eliminate duplicates Z: 45 50.584 2.096 1.018 0.816 0.932 0.659 CB 1.470 45 residues pruned to eliminate duplicates Z: 14 20.668 1.872 0.689 0.911 0.923 0.923 CB 1.392 Z: 15 20.920 1.924 0.403 0.861 0.929 0.857 CA 1.638 14 residues pruned to eliminate duplicates Z: 15 28.176 2.052 0.598 0.907 1.000 0.929 CA 1.632 15 residues pruned to eliminate duplicates Z: 21 41.865 2.078 0.989 0.866 1.000 0.900 CB 1.658 21 residues pruned to eliminate duplicates Z: 24 33.289 2.010 0.664 0.937 1.000 0.826 CB 1.444 24 residues pruned to eliminate duplicates Z: 23 28.276 2.012 0.991 0.833 0.909 0.409 CB 1.243 23 residues pruned to eliminate duplicates Z: 13 15.023 1.972 0.126 0.880 1.000 0.917 CB 1.415 Z: 14 15.549 1.884 0.452 0.883 1.000 0.692 CB 1.140 Z: 15 19.461 1.747 0.521 0.936 1.000 1.000 CB 1.362 15 residues pruned to eliminate duplicates Z: 14 19.734 1.824 0.711 0.917 1.000 0.769 CB 1.238 Z: 28 8.240 1.780 0.265 0.280 0.852 0.556 CB 1.060 Z: 26 29.505 1.948 0.626 0.895 1.000 0.800 CB 1.335 26 residues pruned to eliminate duplicates Z: 15 21.612 1.894 0.639 0.829 0.929 0.714 CB 1.508 15 residues pruned to eliminate duplicates Z: 24 34.670 2.005 0.885 0.899 0.957 0.739 CB 1.430 24 residues pruned to eliminate duplicates Z: 10 12.646 1.704 0.717 0.828 1.000 0.889 CB 1.085 Z: 21 43.979 2.096 1.186 0.917 0.950 0.850 CB 1.595 22 residues pruned to eliminate duplicates Z: 24 34.587 2.056 0.986 0.845 0.957 0.696 CB 1.372 24 residues pruned to eliminate duplicates Z: 13 14.772 1.724 0.755 0.875 1.000 0.667 CB 1.024 10 residues pruned to eliminate duplicates Z: 15 20.294 1.833 0.557 0.832 0.929 0.857 O 1.537 15 residues pruned to eliminate duplicates Z: 14 18.922 1.973 0.411 0.828 1.000 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 30 32.152 2.041 0.617 0.880 0.931 0.759 CB 1.408 30 residues pruned to eliminate duplicates Z: 20 18.113 1.718 0.486 0.769 0.947 0.737 CB 1.355 13 residues pruned to eliminate duplicates Z: 14 20.400 1.856 0.512 0.934 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 19 14.920 1.907 0.930 0.605 0.778 0.556 CB 1.112 23 residues pruned to eliminate duplicates Z: 25 30.957 1.980 0.607 0.911 0.958 0.875 CB 1.468 25 residues pruned to eliminate duplicates Z: 30 35.262 2.037 0.832 0.869 0.897 0.862 CB 1.429 43 residues pruned to eliminate duplicates Z: 10 10.530 1.698 0.498 0.846 1.000 0.889 CB 1.025 Z: 13 16.839 1.799 0.646 0.885 0.917 0.917 CB 1.293 13 residues pruned to eliminate duplicates Z: 15 14.451 1.750 0.472 0.815 1.000 0.571 CB 1.140 15 residues pruned to eliminate duplicates Z: 13 24.355 1.935 0.825 0.925 1.000 0.833 CB 1.398 13 residues pruned to eliminate duplicates Z: 18 35.723 2.005 0.931 0.870 1.000 0.824 CB 1.633 18 residues pruned to eliminate duplicates Z: 15 17.825 1.781 0.603 0.865 1.000 0.714 CB 1.222 15 residues pruned to eliminate duplicates Z: 13 18.894 1.876 0.834 0.850 0.917 0.500 CB 1.281 13 residues pruned to eliminate duplicates Z: 15 22.788 1.963 0.834 0.908 0.857 0.429 CB 1.402 15 residues pruned to eliminate duplicates Z: 14 11.914 1.840 0.382 0.781 0.692 0.538 CB 1.465 14 residues pruned to eliminate duplicates Z: 16 14.504 1.722 0.322 0.889 0.933 0.933 CB 1.268 16 residues pruned to eliminate duplicates Z: 14 22.407 1.871 0.876 0.876 0.923 0.615 CB 1.393 14 residues pruned to eliminate duplicates Z: 14 20.618 1.817 0.858 0.945 1.000 0.769 CB 1.172 14 residues pruned to eliminate duplicates Z: 14 13.554 1.874 0.495 0.819 0.923 0.769 CB 1.103 14 residues pruned to eliminate duplicates Z: 14 24.000 2.028 0.881 0.789 0.923 0.538 CB 1.466 15 residues pruned to eliminate duplicates Z: 12 15.678 1.841 0.338 0.910 1.000 1.000 CB 1.361 12 residues pruned to eliminate duplicates Z: 32 31.360 1.951 0.562 0.857 0.935 0.774 CB 1.456 32 residues pruned to eliminate duplicates Z: 54 23.169 1.959 0.322 0.544 0.868 0.660 CB 1.356 44 residues pruned to eliminate duplicates Z: 14 18.555 1.880 0.419 0.851 1.000 0.846 CB 1.429 14 residues pruned to eliminate duplicates 7 1.898 1.407 0.684 0.598 0.667 0.667 CB 0.447 ? Z: 14 19.896 1.881 0.593 0.900 0.923 0.846 CB 1.425 14 residues pruned to eliminate duplicates Z: 18 17.813 1.915 0.409 0.754 0.941 0.706 CB 1.357 18 residues pruned to eliminate duplicates Z: 13 18.007 1.846 0.377 0.904 1.000 0.833 CB 1.457 13 residues pruned to eliminate duplicates Z: 26 41.232 1.992 1.040 0.873 0.960 0.880 CB 1.539 25 residues pruned to eliminate duplicates Z: 6 5.344 1.633 0.267 0.436 1.000 0.600 N 1.235 Z: 22 41.454 2.116 0.927 0.904 1.000 0.905 CB 1.580 22 residues pruned to eliminate duplicates Z: 14 22.490 1.987 0.733 0.843 0.923 0.923 CB 1.461 14 residues pruned to eliminate duplicates Z: 15 16.847 1.773 0.388 0.867 0.929 0.786 CB 1.442 15 residues pruned to eliminate duplicates Z: 13 18.582 1.916 0.440 0.889 1.000 0.917 CB 1.400 13 residues pruned to eliminate duplicates Z: 18 16.452 1.897 0.252 0.724 0.941 0.824 CB 1.458 18 residues pruned to eliminate duplicates Z: 12 15.496 1.859 0.799 0.902 0.909 0.909 CB 1.096 12 residues pruned to eliminate duplicates Z: 18 15.929 1.886 0.331 0.741 0.882 0.824 CB 1.406 18 residues pruned to eliminate duplicates Z: 28 35.674 2.049 0.680 0.876 0.963 0.889 CB 1.505 28 residues pruned to eliminate duplicates Z: 25 33.745 1.974 0.704 0.909 1.000 0.833 CB 1.454 25 residues pruned to eliminate duplicates Z: 21 48.172 2.093 1.028 0.932 1.000 0.950 CB 1.772 21 residues pruned to eliminate duplicates Z: 11 10.393 1.758 0.263 0.747 0.900 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 14 17.844 1.908 0.504 0.844 0.923 0.846 CB 1.390 13 residues pruned to eliminate duplicates Z: 11 11.802 1.717 0.636 0.775 1.000 0.800 CB 1.042 11 residues pruned to eliminate duplicates Z: 14 10.233 1.756 0.519 0.786 0.769 0.462 CB 1.076 14 residues pruned to eliminate duplicates Z: 14 19.696 1.855 0.878 0.856 0.923 0.462 CB 1.253 14 residues pruned to eliminate duplicates Z: 10 14.735 1.812 0.322 0.851 1.000 0.778 CB 1.517 11 residues pruned to eliminate duplicates Z: 20 29.277 1.955 0.803 0.877 1.000 0.737 CB 1.383 20 residues pruned to eliminate duplicates Z: 25 7.446 1.850 0.130 0.338 0.917 0.542 CB 0.946 25 residues pruned to eliminate duplicates Z: 11 12.356 1.704 0.428 0.793 0.900 0.800 CB 1.380 11 residues pruned to eliminate duplicates Z: 23 29.032 2.121 0.780 0.869 0.909 0.818 CB 1.317 23 residues pruned to eliminate duplicates Z: 13 13.884 1.752 0.753 0.839 1.000 0.333 CB 0.975 13 residues pruned to eliminate duplicates Z: 28 37.429 2.098 0.956 0.759 0.889 0.815 CB 1.568 28 residues pruned to eliminate duplicates Z: 13 21.763 1.910 0.962 0.890 0.917 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 26 34.174 1.968 0.657 0.898 1.000 0.840 CB 1.499 26 residues pruned to eliminate duplicates Z: 14 21.934 1.916 0.710 0.842 0.923 0.692 CB 1.499 14 residues pruned to eliminate duplicates Z: 20 11.223 1.754 0.387 0.455 0.947 0.632 CB 1.170 20 residues pruned to eliminate duplicates Z: 9 4.680 1.714 -0.036 0.389 0.875 0.375 CB 1.287 15 residues pruned to eliminate duplicates Z: 14 17.607 1.753 0.723 0.883 1.000 0.692 CB 1.169 14 residues pruned to eliminate duplicates Z: 14 22.606 1.860 0.603 0.929 1.000 0.615 CB 1.472 14 residues pruned to eliminate duplicates Z: 12 18.467 1.932 0.690 0.861 0.909 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 19 23.950 1.949 0.544 0.911 1.000 0.889 CB 1.329 19 residues pruned to eliminate duplicates Z: 18 13.498 1.832 0.372 0.627 0.882 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 7 8.366 1.705 0.636 0.477 1.000 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 12 6.806 1.727 0.419 0.437 0.818 0.364 CB 1.092 12 residues pruned to eliminate duplicates Z: 23 34.347 1.966 0.880 0.891 0.909 0.864 CB 1.567 23 residues pruned to eliminate duplicates Z: 16 6.616 1.814 0.039 0.379 0.867 0.533 CB 1.190 16 residues pruned to eliminate duplicates Z: 11 10.731 1.881 0.320 0.775 0.900 0.900 CB 1.191 11 residues pruned to eliminate duplicates Z: 34 34.491 2.039 0.566 0.724 0.939 0.818 CB 1.635 34 residues pruned to eliminate duplicates Z: 11 13.058 1.614 0.431 0.837 1.000 0.900 N 1.338 10 residues pruned to eliminate duplicates Z: 10 7.491 1.614 0.513 0.520 0.778 0.444 N 1.289 10 residues pruned to eliminate duplicates Z: 11 12.166 1.808 0.610 0.854 0.800 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 22 32.214 2.131 0.713 0.932 0.952 0.952 CB 1.411 22 residues pruned to eliminate duplicates Z: 13 13.880 1.601 0.504 0.801 1.000 0.750 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 2.919 1.581 0.109 0.489 0.600 0.600 N 1.254 Z: 13 12.701 1.897 0.555 0.850 0.917 0.667 CB 1.004 13 residues pruned to eliminate duplicates Z: 15 14.847 1.778 0.625 0.796 0.857 0.571 CB 1.237 15 residues pruned to eliminate duplicates Z: 14 20.730 1.844 0.690 0.870 1.000 0.769 CB 1.347 15 residues pruned to eliminate duplicates Z: 24 30.428 1.928 0.857 0.921 0.957 0.652 CB 1.304 24 residues pruned to eliminate duplicates Z: 14 15.776 1.544 0.711 0.857 1.000 0.769 N 1.220 13 residues pruned to eliminate duplicates Z: 7 4.885 1.705 0.509 0.381 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 25 33.552 1.947 1.039 0.904 1.000 0.750 CB 1.228 25 residues pruned to eliminate duplicates Z: 10 17.692 1.855 0.647 0.864 1.000 0.889 N 1.415 10 residues pruned to eliminate duplicates Z: 14 20.559 1.821 0.778 0.848 1.000 0.538 CB 1.306 14 residues pruned to eliminate duplicates Z: 7 3.144 1.399 0.469 0.831 1.000 0.833 CB 0.469 Z: 6 4.024 1.698 0.067 0.477 0.800 0.400 N 1.270 Z: 14 18.570 1.835 0.510 0.884 1.000 0.769 CB 1.343 14 residues pruned to eliminate duplicates Z: 10 7.607 1.668 0.600 0.407 0.889 0.444 N 1.179 10 residues pruned to eliminate duplicates Z: 12 5.474 1.663 0.571 0.411 0.636 0.273 CB 1.089 12 residues pruned to eliminate duplicates Z: 9 8.087 1.837 0.839 0.781 0.750 0.500 CB 0.881 9 residues pruned to eliminate duplicates Z: 14 17.262 1.776 0.320 0.905 1.000 0.846 CA 1.454 14 residues pruned to eliminate duplicates Z: 57 20.973 1.835 0.416 0.510 0.875 0.625 CB 1.221 66 residues pruned to eliminate duplicates Z: 25 19.842 1.889 0.753 0.570 0.875 0.625 CB 1.306 25 residues pruned to eliminate duplicates Z: 52 42.225 1.977 1.068 0.657 0.902 0.667 CB 1.386 52 residues pruned to eliminate duplicates Z: 14 20.971 1.829 0.481 0.897 1.000 0.923 CB 1.538 14 residues pruned to eliminate duplicates Z: 21 17.864 1.807 0.509 0.606 0.950 0.700 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 3.834 1.607 0.533 0.245 0.545 0.182 CB 1.155 Z: 20 38.459 2.177 0.864 0.947 1.000 0.947 CB 1.502 20 residues pruned to eliminate duplicates Z: 14 20.712 1.870 0.647 0.888 0.923 0.615 CB 1.455 14 residues pruned to eliminate duplicates 6 1.541 1.812 0.574 0.873 1.000 1.000 CB 0.176 ? Z: 14 15.265 1.927 0.631 0.511 0.846 0.615 CB 1.575 14 residues pruned to eliminate duplicates Z: 6 4.261 1.803 -0.151 0.817 1.000 0.600 CB 0.944 Z: 35 36.548 1.929 0.792 0.798 0.971 0.618 CB 1.440 35 residues pruned to eliminate duplicates Z: 14 18.567 1.817 0.524 0.873 1.000 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 11 18.547 1.761 1.106 0.884 1.000 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 20 20.841 2.000 0.683 0.583 0.947 0.895 CB 1.384 20 residues pruned to eliminate duplicates Z: 14 18.228 1.869 0.430 0.856 1.000 0.846 CB 1.394 14 residues pruned to eliminate duplicates Z: 35 26.375 1.974 0.415 0.680 0.882 0.735 CB 1.556 35 residues pruned to eliminate duplicates Z: 11 19.390 1.869 0.821 0.904 1.000 0.800 CB 1.283 11 residues pruned to eliminate duplicates Z: 11 17.226 1.901 0.572 0.876 1.000 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 23 21.790 1.975 0.181 0.832 0.955 0.818 CB 1.566 23 residues pruned to eliminate duplicates Z: 26 23.717 1.915 0.565 0.552 0.920 0.640 CB 1.636 26 residues pruned to eliminate duplicates Z: 8 3.981 1.603 -0.047 0.451 0.714 0.429 N 1.451 Z: 14 17.843 1.909 0.442 0.932 1.000 0.923 CB 1.255 14 residues pruned to eliminate duplicates Z: 10 7.010 1.568 0.498 0.879 1.000 0.667 CB 0.722 Z: 33 19.765 1.935 0.433 0.639 0.875 0.531 CB 1.264 33 residues pruned to eliminate duplicates Z: 14 18.765 1.761 0.645 0.911 1.000 0.923 CB 1.273 14 residues pruned to eliminate duplicates Z: 17 19.184 1.914 0.418 0.759 0.938 0.750 CB 1.497 17 residues pruned to eliminate duplicates Z: 25 29.549 1.909 0.943 0.870 0.958 0.708 CB 1.238 25 residues pruned to eliminate duplicates Z: 12 11.887 1.531 0.698 0.869 0.909 0.636 CB 1.108 12 residues pruned to eliminate duplicates Z: 15 14.804 1.685 0.896 0.850 0.929 0.643 CB 0.988 15 residues pruned to eliminate duplicates Z: 48 21.571 1.834 0.370 0.608 0.936 0.638 CB 1.207 48 residues pruned to eliminate duplicates Z: 23 30.699 2.018 0.852 0.843 0.955 0.545 CB 1.366 23 residues pruned to eliminate duplicates Z: 6 4.382 1.833 -0.209 0.678 1.000 0.400 N 1.148 Z: 28 18.407 1.900 0.543 0.601 0.852 0.630 CB 1.287 28 residues pruned to eliminate duplicates Z: 14 18.291 1.825 0.583 0.884 1.000 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 23 24.076 1.957 0.340 0.848 0.955 0.818 CB 1.521 23 residues pruned to eliminate duplicates Z: 12 7.873 1.670 0.237 0.696 0.818 0.636 CB 1.174 12 residues pruned to eliminate duplicates Z: 7 2.057 1.593 0.285 0.249 0.500 0.500 CB 1.096 Z: 23 23.415 1.998 0.326 0.917 0.955 0.955 CB 1.394 23 residues pruned to eliminate duplicates Z: 13 18.060 1.905 0.544 0.845 0.917 0.750 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 11.459 1.867 0.440 0.876 0.667 0.500 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 12.601 1.817 0.302 0.869 1.000 0.833 CB 1.124 13 residues pruned to eliminate duplicates Z: 11 8.916 1.511 0.244 0.765 0.900 0.700 O 1.316 11 residues pruned to eliminate duplicates Z: 6 2.161 1.447 0.539 0.230 0.600 0.200 CB 0.990 Z: 8 2.935 1.414 0.399 0.272 0.857 0.429 CB 0.847 Z: 15 18.983 1.914 0.576 0.867 1.000 0.857 CB 1.230 15 residues pruned to eliminate duplicates Z: 13 5.493 1.711 0.296 0.463 0.833 0.583 CB 0.891 10 residues pruned to eliminate duplicates Z: 10 10.064 1.697 0.429 0.662 1.000 0.556 CB 1.190 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 42 27.321 1.868 0.604 0.635 0.927 0.659 CB 1.353 38 residues pruned to eliminate duplicates Z: 14 16.744 1.839 0.502 0.819 0.923 0.692 CB 1.381 14 residues pruned to eliminate duplicates Z: 17 17.805 1.886 0.627 0.642 0.938 0.625 CB 1.355 17 residues pruned to eliminate duplicates Z: 27 23.134 1.928 0.573 0.618 0.923 0.577 CB 1.450 27 residues pruned to eliminate duplicates Z: 17 16.392 1.942 0.568 0.630 0.938 0.438 CB 1.271 17 residues pruned to eliminate duplicates Z: 28 17.963 1.853 0.643 0.602 0.889 0.519 CB 1.159 28 residues pruned to eliminate duplicates Z: 19 18.445 1.922 0.537 0.682 1.000 0.611 CB 1.245 19 residues pruned to eliminate duplicates Z: 31 21.142 1.865 0.625 0.557 0.933 0.567 CB 1.291 31 residues pruned to eliminate duplicates Z: 22 21.009 1.849 0.772 0.704 1.000 0.762 CB 1.162 24 residues pruned to eliminate duplicates Z: 15 19.648 1.780 0.700 0.860 1.000 0.714 CB 1.276 16 residues pruned to eliminate duplicates Z: 15 13.122 1.741 0.584 0.752 0.929 0.643 CB 1.094 15 residues pruned to eliminate duplicates Z: 33 24.677 1.838 0.829 0.588 0.906 0.594 CB 1.316 31 residues pruned to eliminate duplicates Z: 17 20.960 1.910 0.782 0.731 1.000 0.688 CB 1.250 17 residues pruned to eliminate duplicates Z: 19 23.370 1.986 0.615 0.711 1.000 0.722 CB 1.418 22 residues pruned to eliminate duplicates Z: 17 18.734 1.781 0.796 0.672 0.938 0.625 CB 1.333 17 residues pruned to eliminate duplicates Z: 30 28.527 1.954 0.794 0.606 0.966 0.552 CB 1.415 30 residues pruned to eliminate duplicates Z: 6 2.398 1.447 0.371 0.238 0.800 0.400 N 0.916 6 residues pruned to eliminate duplicates Z: 26 16.921 1.872 0.513 0.542 0.880 0.560 CB 1.304 26 residues pruned to eliminate duplicates Z: 24 15.245 1.979 0.679 0.455 0.783 0.478 CB 1.280 24 residues pruned to eliminate duplicates Z: 35 28.598 1.935 0.629 0.669 0.971 0.559 CB 1.372 35 residues pruned to eliminate duplicates Z: 15 12.241 1.873 0.603 0.444 0.857 0.571 CB 1.347 15 residues pruned to eliminate duplicates Z: 9 14.778 1.918 0.704 0.587 1.000 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 16 11.029 1.633 0.559 0.368 0.933 0.533 CB 1.380 16 residues pruned to eliminate duplicates Z: 40 23.500 1.843 0.701 0.568 0.923 0.615 CB 1.217 40 residues pruned to eliminate duplicates Z: 13 17.791 1.991 0.925 0.725 0.917 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 25 23.607 1.976 0.804 0.696 0.833 0.542 CB 1.356 25 residues pruned to eliminate duplicates Z: 29 25.891 1.863 0.958 0.655 0.893 0.750 CB 1.302 29 residues pruned to eliminate duplicates Z: 16 30.109 2.067 0.802 0.854 1.000 0.667 CB 1.542 16 residues pruned to eliminate duplicates Z: 47 34.788 1.937 0.836 0.632 0.935 0.543 CB 1.363 47 residues pruned to eliminate duplicates Z: 40 42.662 2.076 0.860 0.778 0.923 0.821 CB 1.500 40 residues pruned to eliminate duplicates Z: 17 25.653 2.008 0.839 0.753 0.875 0.625 CB 1.584 17 residues pruned to eliminate duplicates Z: 56 41.112 1.960 0.672 0.705 0.964 0.709 CB 1.457 56 residues pruned to eliminate duplicates Z: 32 44.141 2.107 0.943 0.791 0.968 0.710 CB 1.550 32 residues pruned to eliminate duplicates Z: 41 54.558 2.124 0.947 0.837 1.000 0.775 CB 1.560 41 residues pruned to eliminate duplicates Z: 44 51.306 2.108 1.004 0.844 0.930 0.698 CB 1.482 44 residues pruned to eliminate duplicates Z: 49 53.971 2.115 0.888 0.778 0.958 0.688 CB 1.593 49 residues pruned to eliminate duplicates Z: 44 28.905 1.931 0.795 0.580 0.860 0.535 CB 1.369 44 residues pruned to eliminate duplicates Z: 52 49.072 2.102 0.722 0.782 0.980 0.765 CB 1.510 52 residues pruned to eliminate duplicates Z: 29 35.133 2.001 0.905 0.734 0.929 0.643 CB 1.520 29 residues pruned to eliminate duplicates Z: 41 48.809 2.139 0.889 0.816 0.950 0.650 CB 1.528 41 residues pruned to eliminate duplicates Z: 64 49.170 2.070 0.855 0.716 0.905 0.603 CB 1.467 64 residues pruned to eliminate duplicates Z: 41 51.637 2.135 0.917 0.845 0.950 0.725 CB 1.561 41 residues pruned to eliminate duplicates Z: 44 56.319 2.128 1.144 0.853 0.953 0.651 CB 1.460 44 residues pruned to eliminate duplicates Z: 60 46.168 2.029 0.942 0.728 0.932 0.661 CB 1.332 60 residues pruned to eliminate duplicates Z: 40 37.991 1.998 0.944 0.699 0.923 0.538 CB 1.416 40 residues pruned to eliminate duplicates Z: 71 55.129 2.049 0.913 0.734 0.929 0.671 CB 1.466 71 residues pruned to eliminate duplicates Z: 52 50.821 2.100 0.997 0.750 0.961 0.588 CB 1.412 52 residues pruned to eliminate duplicates Z: 41 52.102 2.112 1.086 0.784 0.950 0.625 CB 1.533 41 residues pruned to eliminate duplicates Z: 44 55.754 2.115 1.155 0.878 0.953 0.698 CB 1.420 44 residues pruned to eliminate duplicates Z: 28 42.911 2.155 1.200 0.782 0.963 0.815 CB 1.410 28 residues pruned to eliminate duplicates Z: 44 59.656 2.145 1.142 0.866 0.977 0.651 CB 1.485 44 residues pruned to eliminate duplicates Z: 23 42.306 2.136 1.017 0.937 0.955 0.864 CB 1.526 23 residues pruned to eliminate duplicates Z: 41 49.743 2.121 1.107 0.803 0.950 0.700 CB 1.422 41 residues pruned to eliminate duplicates Z: 24 38.420 2.088 0.812 0.893 1.000 0.913 CB 1.520 24 residues pruned to eliminate duplicates Z: 31 39.877 2.125 1.054 0.678 0.933 0.700 CB 1.517 31 residues pruned to eliminate duplicates Z: 38 60.788 2.176 1.105 0.844 1.000 0.676 CB 1.622 38 residues pruned to eliminate duplicates Z: 39 57.667 2.191 1.041 0.840 0.974 0.816 CB 1.604 39 residues pruned to eliminate duplicates Z: 45 58.467 2.126 1.150 0.873 0.977 0.750 CB 1.438 45 residues pruned to eliminate duplicates Z: 44 59.290 2.146 1.065 0.848 0.977 0.628 CB 1.550 44 residues pruned to eliminate duplicates Z: 28 42.022 2.171 1.045 0.766 0.963 0.815 CB 1.495 28 residues pruned to eliminate duplicates Z: 35 39.889 1.959 0.845 0.896 0.971 0.735 CB 1.397 35 residues pruned to eliminate duplicates Z: 30 40.997 2.048 0.941 0.862 0.931 0.793 CB 1.510 30 residues pruned to eliminate duplicates Z: 72 60.930 2.050 1.081 0.753 0.958 0.648 CB 1.412 72 residues pruned to eliminate duplicates Z: 18 20.555 1.943 0.533 0.743 0.941 0.588 CB 1.431 18 residues pruned to eliminate duplicates Z: 18 20.104 1.933 0.524 0.751 0.941 0.706 CB 1.406 17 residues pruned to eliminate duplicates Z: 18 18.079 1.883 0.427 0.773 0.941 0.765 CB 1.362 18 residues pruned to eliminate duplicates Z: 15 19.997 1.957 0.426 0.706 1.000 0.714 CB 1.587 15 residues pruned to eliminate duplicates Z: 18 18.183 1.942 0.315 0.742 0.941 0.765 CB 1.478 18 residues pruned to eliminate duplicates Z: 17 11.488 1.837 0.322 0.495 0.938 0.562 CB 1.268 17 residues pruned to eliminate duplicates Z: 19 18.584 1.923 0.438 0.693 0.944 0.667 CB 1.406 19 residues pruned to eliminate duplicates Z: 19 17.809 1.898 0.345 0.738 0.944 0.556 CB 1.406 19 residues pruned to eliminate duplicates Z: 18 19.309 1.941 0.492 0.747 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 31 20.269 1.893 0.430 0.655 0.900 0.600 CB 1.315 31 residues pruned to eliminate duplicates Z: 18 22.110 1.972 0.438 0.735 1.000 0.647 CB 1.531 19 residues pruned to eliminate duplicates Z: 12 18.040 2.000 0.642 0.881 0.909 0.818 CB 1.320 12 residues pruned to eliminate duplicates Z: 16 21.230 2.009 0.419 0.756 1.000 0.667 CB 1.531 16 residues pruned to eliminate duplicates Z: 18 22.121 1.928 0.570 0.743 1.000 0.765 CB 1.426 18 residues pruned to eliminate duplicates Z: 14 17.861 1.958 0.536 0.820 0.923 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 19 17.091 1.928 0.409 0.703 0.889 0.611 CB 1.387 19 residues pruned to eliminate duplicates Z: 24 15.748 1.911 0.411 0.602 0.826 0.565 CB 1.337 24 residues pruned to eliminate duplicates Z: 24 15.655 1.923 0.485 0.619 0.739 0.522 CB 1.382 24 residues pruned to eliminate duplicates Z: 20 12.890 1.875 0.148 0.551 0.895 0.632 CB 1.460 20 residues pruned to eliminate duplicates Z: 47 18.970 1.797 0.277 0.596 0.870 0.565 CB 1.279 47 residues pruned to eliminate duplicates Z: 19 8.889 1.636 0.253 0.536 0.778 0.389 CB 1.269 19 residues pruned to eliminate duplicates Z: 15 8.573 1.684 0.200 0.588 0.857 0.429 CB 1.215 15 residues pruned to eliminate duplicates Z: 16 8.646 1.622 0.514 0.513 0.733 0.400 CB 1.223 16 residues pruned to eliminate duplicates Z: 31 14.914 1.756 0.546 0.591 0.800 0.300 CB 1.149 31 residues pruned to eliminate duplicates Z: 12 9.914 1.723 0.434 0.689 0.818 0.636 CB 1.243 12 residues pruned to eliminate duplicates Z: 24 16.071 1.773 0.368 0.633 0.913 0.609 CB 1.335 24 residues pruned to eliminate duplicates Z: 19 8.947 1.660 0.457 0.447 0.778 0.611 CB 1.183 19 residues pruned to eliminate duplicates Z: 15 11.471 1.699 0.449 0.689 0.929 0.714 CB 1.128 15 residues pruned to eliminate duplicates Z: 12 10.721 1.677 0.636 0.528 0.909 0.455 CB 1.261 12 residues pruned to eliminate duplicates Z: 37 19.448 1.781 0.547 0.610 0.917 0.639 CB 1.157 37 residues pruned to eliminate duplicates Z: 58 22.120 1.852 0.386 0.563 0.895 0.579 CB 1.201 62 residues pruned to eliminate duplicates Z: 9 9.825 1.703 0.421 0.764 0.875 0.375 CB 1.298 9 residues pruned to eliminate duplicates Z: 31 16.744 1.784 0.256 0.689 0.900 0.700 CB 1.276 31 residues pruned to eliminate duplicates Z: 45 18.684 1.833 0.332 0.543 0.932 0.591 CB 1.187 50 residues pruned to eliminate duplicates Z: 13 18.725 1.926 0.445 0.909 0.917 0.667 CB 1.504 13 residues pruned to eliminate duplicates Z: 24 21.770 1.826 0.639 0.709 0.957 0.696 CB 1.312 24 residues pruned to eliminate duplicates Z: 49 28.720 1.865 0.614 0.659 0.875 0.583 CB 1.357 42 residues pruned to eliminate duplicates Z: 14 20.898 1.862 0.616 0.881 1.000 0.692 CB 1.395 14 residues pruned to eliminate duplicates Z: 32 19.317 1.803 0.566 0.638 0.871 0.581 CB 1.239 32 residues pruned to eliminate duplicates Z: 59 18.028 1.815 0.348 0.477 0.862 0.552 CB 1.149 59 residues pruned to eliminate duplicates Z: 33 21.320 1.814 0.509 0.613 0.938 0.562 CB 1.319 33 residues pruned to eliminate duplicates Z: 35 17.526 1.808 0.460 0.584 0.853 0.647 CB 1.231 35 residues pruned to eliminate duplicates Z: 30 19.487 1.856 0.443 0.674 0.931 0.655 CB 1.237 30 residues pruned to eliminate duplicates Z: 45 24.425 1.883 0.454 0.643 0.886 0.682 CB 1.328 45 residues pruned to eliminate duplicates Z: 63 20.787 1.782 0.422 0.500 0.903 0.581 CB 1.154 63 residues pruned to eliminate duplicates Z: 55 23.318 1.868 0.400 0.586 0.907 0.648 CB 1.231 55 residues pruned to eliminate duplicates Z: 17 19.530 1.846 0.865 0.790 0.875 0.562 CB 1.256 17 residues pruned to eliminate duplicates Z: 52 22.620 1.875 0.454 0.540 0.902 0.490 CB 1.239 52 residues pruned to eliminate duplicates Z: 43 18.811 1.795 0.563 0.524 0.881 0.476 CB 1.147 43 residues pruned to eliminate duplicates Z: 30 18.031 1.795 0.592 0.651 0.897 0.517 CB 1.136 30 residues pruned to eliminate duplicates Z: 44 20.328 1.831 0.480 0.569 0.884 0.535 CB 1.211 44 residues pruned to eliminate duplicates Z: 20 8.759 1.762 0.392 0.383 0.895 0.684 CB 1.037 20 residues pruned to eliminate duplicates Z: 101 29.407 1.888 0.344 0.529 0.870 0.610 CB 1.295 101 residues pruned to eliminate duplicates Z: 56 22.340 1.838 0.343 0.538 0.891 0.545 CB 1.319 57 residues pruned to eliminate duplicates 6 1.973 1.757 -0.234 0.306 0.600 0.400 CB 1.356 ? Z: 6 4.919 1.915 0.118 0.367 1.000 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 25 8.871 1.801 0.155 0.410 0.917 0.542 CB 1.044 25 residues pruned to eliminate duplicates Z: 65 23.592 1.856 0.505 0.535 0.891 0.547 CB 1.145 65 residues pruned to eliminate duplicates Z: 53 19.443 1.855 0.408 0.553 0.923 0.538 CB 1.062 53 residues pruned to eliminate duplicates Z: 25 6.332 1.771 0.205 0.365 0.833 0.625 CB 0.840 25 residues pruned to eliminate duplicates Z: 90 30.816 1.890 0.370 0.572 0.888 0.629 CB 1.326 90 residues pruned to eliminate duplicates Z: 13 5.440 1.704 0.367 0.240 0.917 0.750 CB 0.994 13 residues pruned to eliminate duplicates Z: 18 5.303 1.731 0.206 0.248 0.882 0.706 CB 0.934 18 residues pruned to eliminate duplicates Z: 14 5.035 1.697 0.304 0.299 0.846 0.308 CB 0.933 14 residues pruned to eliminate duplicates Z: 26 9.042 1.741 0.409 0.323 0.880 0.560 CB 1.018 26 residues pruned to eliminate duplicates Z: 18 4.731 1.732 0.114 0.243 0.882 0.529 CB 0.907 18 residues pruned to eliminate duplicates Z: 83 36.097 1.901 0.597 0.584 0.939 0.561 CB 1.290 83 residues pruned to eliminate duplicates Z: 17 4.783 1.716 0.180 0.276 0.750 0.312 CB 1.015 17 residues pruned to eliminate duplicates Z: 40 28.554 1.987 0.420 0.633 0.923 0.667 CB 1.550 40 residues pruned to eliminate duplicates Z: 15 5.898 1.848 0.097 0.317 0.714 0.357 CB 1.334 15 residues pruned to eliminate duplicates Z: 15 6.476 1.798 0.236 0.308 0.786 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 42 29.731 2.018 0.538 0.624 0.902 0.610 CB 1.475 42 residues pruned to eliminate duplicates Z: 60 25.721 1.945 0.368 0.531 0.915 0.729 CB 1.333 60 residues pruned to eliminate duplicates Z: 62 18.934 1.830 0.456 0.451 0.836 0.492 CB 1.145 62 residues pruned to eliminate duplicates Z: 79 21.905 1.872 0.335 0.481 0.846 0.641 CB 1.196 79 residues pruned to eliminate duplicates Z: 33 33.386 2.069 0.414 0.765 0.938 0.812 CB 1.701 33 residues pruned to eliminate duplicates Z: 33 12.674 1.852 0.447 0.334 0.844 0.406 CB 1.188 33 residues pruned to eliminate duplicates Z: 35 24.207 1.923 0.533 0.589 0.882 0.765 CB 1.465 35 residues pruned to eliminate duplicates Z: 64 25.290 1.929 0.326 0.520 0.889 0.587 CB 1.373 64 residues pruned to eliminate duplicates Z: 39 29.056 2.038 0.483 0.646 0.895 0.763 CB 1.520 39 residues pruned to eliminate duplicates Z: 88 35.334 1.914 0.510 0.583 0.920 0.621 CB 1.316 88 residues pruned to eliminate duplicates Z: 46 27.609 1.981 0.491 0.582 0.933 0.689 CB 1.380 46 residues pruned to eliminate duplicates Z: 42 31.260 2.042 0.633 0.595 0.902 0.780 CB 1.481 42 residues pruned to eliminate duplicates Z: 60 25.732 1.905 0.470 0.511 0.881 0.525 CB 1.342 60 residues pruned to eliminate duplicates Z: 33 40.068 2.076 0.681 0.761 0.969 0.750 CB 1.661 33 residues pruned to eliminate duplicates Z: 36 35.774 2.060 0.667 0.686 0.914 0.857 CB 1.624 36 residues pruned to eliminate duplicates Z: 36 33.563 2.036 0.598 0.690 0.914 0.800 CB 1.602 36 residues pruned to eliminate duplicates Z: 23 27.757 2.025 0.813 0.759 0.909 0.773 CB 1.409 23 residues pruned to eliminate duplicates Z: 25 23.121 1.950 0.824 0.619 0.833 0.583 CB 1.422 25 residues pruned to eliminate duplicates Z: 41 30.774 2.029 0.556 0.599 0.900 0.700 CB 1.558 41 residues pruned to eliminate duplicates Z: 57 30.168 1.950 0.631 0.533 0.911 0.607 CB 1.348 57 residues pruned to eliminate duplicates Z: 89 33.280 1.928 0.595 0.559 0.852 0.580 CB 1.278 89 residues pruned to eliminate duplicates Z: 28 35.027 2.084 0.930 0.695 0.889 0.741 CB 1.578 28 residues pruned to eliminate duplicates Z: 37 38.826 2.023 0.827 0.694 0.972 0.750 CB 1.508 37 residues pruned to eliminate duplicates Z: 38 32.782 1.979 0.814 0.653 0.919 0.676 CB 1.417 38 residues pruned to eliminate duplicates Z: 85 34.940 1.911 0.635 0.549 0.917 0.500 CB 1.269 85 residues pruned to eliminate duplicates Z: 44 35.133 2.023 0.798 0.603 0.930 0.767 CB 1.436 43 residues pruned to eliminate duplicates Z: 23 40.154 2.023 1.014 0.932 0.955 0.773 CB 1.537 23 residues pruned to eliminate duplicates Z: 47 31.855 1.999 0.794 0.545 0.935 0.674 CB 1.340 47 residues pruned to eliminate duplicates Z: 23 37.728 1.994 1.138 0.858 0.909 0.818 CB 1.528 23 residues pruned to eliminate duplicates Z: 29 39.752 2.041 1.107 0.714 0.964 0.786 CB 1.492 29 residues pruned to eliminate duplicates Z: 34 46.539 2.066 1.019 0.763 0.970 0.879 CB 1.585 34 residues pruned to eliminate duplicates Z: 22 19.314 1.912 0.493 0.697 0.952 0.571 CB 1.295 22 residues pruned to eliminate duplicates Z: 20 21.896 1.953 0.430 0.739 1.000 0.579 CB 1.452 20 residues pruned to eliminate duplicates Z: 19 24.373 1.987 0.558 0.786 1.000 0.833 CB 1.443 22 residues pruned to eliminate duplicates Z: 7 7.988 1.597 0.436 0.681 1.000 0.500 O 1.205 7 residues pruned to eliminate duplicates Z: 19 25.379 2.019 0.481 0.807 1.000 0.778 CB 1.531 19 residues pruned to eliminate duplicates Z: 20 19.939 1.948 0.462 0.754 0.895 0.474 CB 1.431 20 residues pruned to eliminate duplicates Z: 21 21.656 1.965 0.432 0.729 1.000 0.650 CB 1.400 21 residues pruned to eliminate duplicates Z: 19 21.721 1.978 0.441 0.752 0.944 0.611 CB 1.518 19 residues pruned to eliminate duplicates Z: 36 21.964 1.814 0.593 0.558 0.886 0.600 CB 1.371 36 residues pruned to eliminate duplicates Z: 27 17.572 1.843 0.620 0.523 0.885 0.538 CB 1.275 27 residues pruned to eliminate duplicates Z: 18 25.962 2.029 0.671 0.745 1.000 0.647 CB 1.491 18 residues pruned to eliminate duplicates Z: 21 19.720 1.964 0.468 0.700 0.950 0.700 CB 1.342 21 residues pruned to eliminate duplicates Z: 23 22.396 1.852 0.865 0.702 0.864 0.455 CB 1.332 23 residues pruned to eliminate duplicates Z: 21 22.102 1.972 0.604 0.746 0.950 0.600 CB 1.321 21 residues pruned to eliminate duplicates Z: 21 19.852 1.917 0.716 0.658 0.900 0.350 CB 1.294 21 residues pruned to eliminate duplicates Z: 21 20.795 1.904 0.606 0.653 1.000 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 19 18.825 1.947 0.713 0.680 0.944 0.444 CB 1.194 19 residues pruned to eliminate duplicates Z: 25 13.951 1.818 0.470 0.469 0.917 0.458 CB 1.199 25 residues pruned to eliminate duplicates Z: 14 9.930 1.891 0.696 0.488 0.692 0.308 CB 1.255 10 residues pruned to eliminate duplicates Z: 12 13.380 1.807 0.447 0.608 1.000 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 11 10.127 1.973 0.524 0.399 0.800 0.400 CB 1.481 12 residues pruned to eliminate duplicates Z: 8 12.582 1.826 0.509 0.799 1.000 0.714 CB 1.328 8 residues pruned to eliminate duplicates Z: 13 11.976 1.887 0.485 0.580 0.833 0.417 CB 1.371 14 residues pruned to eliminate duplicates Z: 10 13.131 1.798 0.634 0.806 0.889 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 33 24.360 1.921 0.667 0.709 0.875 0.531 CB 1.271 32 residues pruned to eliminate duplicates Z: 9 16.738 1.787 0.583 0.837 1.000 0.625 CB 1.564 10 residues pruned to eliminate duplicates Z: 9 17.239 1.936 0.563 0.843 1.000 0.750 CB 1.499 8 residues pruned to eliminate duplicates Z: 11 11.978 1.728 0.469 0.749 0.900 0.700 CB 1.327 11 residues pruned to eliminate duplicates Z: 13 8.824 1.586 0.301 0.891 1.000 0.833 CB 0.887 9 residues pruned to eliminate duplicates Z: 18 10.248 1.519 0.538 0.872 0.941 0.588 CB 0.824 14 residues pruned to eliminate duplicates Z: 13 13.196 1.566 0.791 0.863 1.000 0.583 CB 0.996 18 residues pruned to eliminate duplicates Z: 8 6.124 1.695 0.095 0.837 1.000 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 9 7.331 1.661 0.344 0.662 1.000 0.750 CB 0.999 9 residues pruned to eliminate duplicates Z: 8 7.903 1.732 0.288 0.899 1.000 1.000 CB 0.957 8 residues pruned to eliminate duplicates Z: 11 6.257 1.601 0.518 0.875 0.900 0.900 CB 0.658 11 residues pruned to eliminate duplicates Z: 8 5.796 1.600 0.637 0.773 0.857 0.429 CB 0.767 8 residues pruned to eliminate duplicates Z: 13 8.165 1.611 0.612 0.828 0.833 0.667 CB 0.820 13 residues pruned to eliminate duplicates Z: 12 11.469 1.659 0.638 0.871 0.909 0.727 CB 1.022 12 residues pruned to eliminate duplicates Z: 15 11.448 1.581 0.851 0.889 1.000 0.786 CB 0.753 15 residues pruned to eliminate duplicates Z: 15 10.216 1.585 0.813 0.856 1.000 0.786 CB 0.701 15 residues pruned to eliminate duplicates Z: 32 14.764 1.640 0.736 0.659 0.839 0.516 CB 0.958 45 residues pruned to eliminate duplicates Z: 15 10.495 1.568 0.514 0.860 0.929 0.714 CB 0.936 240 residues left after pruning, divided into chains as follows: A: 14 B: 72 C: 106 D: 33 E: 15 CC for partial structure against native data = 46.29 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.535, Connect. = 0.742 for dens.mod. cycle 1 = 0.306, Contrast = 0.607, Connect. = 0.765 for dens.mod. cycle 2 = 0.307, Contrast = 0.734, Connect. = 0.789 for dens.mod. cycle 3 = 0.307, Contrast = 0.740, Connect. = 0.790 for dens.mod. cycle 4 = 0.307, Contrast = 0.754, Connect. = 0.790 for dens.mod. cycle 5 = 0.307, Contrast = 0.753, Connect. = 0.791 for dens.mod. cycle 6 = 0.307, Contrast = 0.757, Connect. = 0.791 for dens.mod. cycle 7 = 0.307, Contrast = 0.756, Connect. = 0.791 for dens.mod. cycle 8 = 0.307, Contrast = 0.757, Connect. = 0.792 for dens.mod. cycle 9 = 0.307, Contrast = 0.756, Connect. = 0.792 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.21 - 4.13 - 3.60 - 3.27 - 3.03 - 2.85 - 2.70 - 2.59 - 2.46 - 2.31 0.698 0.753 0.743 0.738 0.723 0.704 0.713 0.738 0.703 0.559 0.806 0.880 0.881 0.869 0.865 0.854 0.863 0.894 0.863 0.695 N 1456 1451 1470 1437 1485 1462 1529 1339 1445 1443 Estimated mean FOM = 0.707 Pseudo-free CC = 71.25 % Best trace (cycle 4 with CC 46.29%) was saved as ./2eth-2.3-parrot-noncs/2eth-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.5 - FFTs and peak-searches 7.5 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 322.0 - Tripeptide search 2668.1 - Chain tracing 0.0 - NCS analysis 4.9 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:03:48 Total time: 3004.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 50.32 Used memory is bytes: 6014144