null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:25:18 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.ins Phases from ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.phi Native data from ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.hkl Listing output to ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.lst Phases output to ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.phs Poly-Ala trace output to ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 14517 Reflections read from file ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.phi 14517 Reflections read from file ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.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 = 0.540, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.717, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 897 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 32.338 1.962 1.206 0.844 0.842 0.684 CB 1.514 B: 22 43.659 2.047 1.303 0.909 0.952 0.714 CB 1.506 C: 21 42.230 2.073 1.061 0.916 0.950 0.750 CB 1.644 21 residues pruned to eliminate duplicates D: 23 40.011 2.029 1.114 0.870 1.000 0.818 CB 1.451 22 residues pruned to eliminate duplicates E: 46 40.214 1.836 0.961 0.867 0.933 0.733 CB 1.305 F: 24 36.894 1.971 1.200 0.885 0.957 0.826 CB 1.340 24 residues pruned to eliminate duplicates G: 20 33.807 2.061 1.136 0.885 0.789 0.632 CB 1.611 20 residues pruned to eliminate duplicates H: 14 20.117 1.979 0.606 0.811 0.923 0.769 CB 1.452 I: 21 34.208 2.045 1.026 0.880 0.900 0.700 CB 1.486 20 residues pruned to eliminate duplicates J: 21 36.436 1.998 0.975 0.907 1.000 0.700 CB 1.467 21 residues pruned to eliminate duplicates K: 23 33.993 1.961 1.061 0.824 0.955 0.727 CB 1.419 23 residues pruned to eliminate duplicates L: 22 35.260 2.010 1.132 0.892 0.952 0.714 CB 1.354 22 residues pruned to eliminate duplicates M: 37 39.512 1.886 0.910 0.919 0.944 0.833 CB 1.364 37 residues pruned to eliminate duplicates N: 23 35.778 1.999 1.282 0.880 0.864 0.636 CB 1.404 23 residues pruned to eliminate duplicates O: 24 39.928 1.944 1.170 0.852 1.000 0.783 CB 1.460 24 residues pruned to eliminate duplicates P: 14 27.624 1.955 1.072 0.928 1.000 0.615 CB 1.324 Q: 21 45.439 2.115 1.261 0.896 1.000 0.900 CB 1.521 22 residues pruned to eliminate duplicates R: 24 41.943 2.032 1.308 0.844 0.957 0.609 CB 1.451 24 residues pruned to eliminate duplicates S: 23 35.961 1.982 1.245 0.906 0.909 0.682 CB 1.348 23 residues pruned to eliminate duplicates T: 15 21.646 1.780 0.739 0.863 1.000 0.929 CB 1.371 U: 23 32.618 1.967 0.730 0.884 1.000 0.909 CB 1.477 23 residues pruned to eliminate duplicates V: 23 30.586 1.963 1.082 0.856 0.955 0.500 CB 1.233 23 residues pruned to eliminate duplicates W: 22 43.355 2.097 0.990 0.920 1.000 0.905 CB 1.596 22 residues pruned to eliminate duplicates X: 13 22.721 1.850 0.880 0.870 1.000 0.667 CB 1.376 13 residues pruned to eliminate duplicates Y: 24 41.990 1.988 1.139 0.916 0.957 0.609 CB 1.520 20 residues pruned to eliminate duplicates Z: 26 29.129 1.946 0.987 0.758 0.880 0.680 CB 1.361 26 residues pruned to eliminate duplicates Z: 22 44.595 2.058 1.244 0.936 1.000 0.905 CB 1.467 22 residues pruned to eliminate duplicates Z: 23 36.757 2.065 0.889 0.903 0.955 0.955 CB 1.500 23 residues pruned to eliminate duplicates Z: 23 42.961 2.032 1.138 0.921 0.955 0.591 CB 1.555 23 residues pruned to eliminate duplicates Z: 13 16.799 1.766 0.661 0.587 1.000 0.583 CB 1.521 Z: 15 24.453 1.920 0.736 0.867 0.929 0.786 CB 1.545 14 residues pruned to eliminate duplicates Z: 15 21.609 1.852 0.679 0.851 0.929 0.929 CB 1.481 15 residues pruned to eliminate duplicates Z: 36 31.104 1.928 0.699 0.812 0.886 0.714 CB 1.382 36 residues pruned to eliminate duplicates Z: 24 31.526 1.948 0.883 0.868 0.957 0.783 CB 1.369 24 residues pruned to eliminate duplicates Z: 25 37.662 2.016 0.939 0.893 0.958 0.750 CB 1.473 25 residues pruned to eliminate duplicates Z: 25 33.831 1.932 0.698 0.920 1.000 0.958 CB 1.483 25 residues pruned to eliminate duplicates Z: 13 18.836 1.825 0.452 0.928 1.000 1.000 CB 1.437 13 residues pruned to eliminate duplicates Z: 22 39.183 2.096 0.947 0.901 1.000 0.857 CB 1.496 22 residues pruned to eliminate duplicates Z: 21 32.292 2.005 0.842 0.897 0.950 0.800 CB 1.474 21 residues pruned to eliminate duplicates Z: 36 37.135 1.885 0.987 0.898 0.943 0.629 CB 1.271 36 residues pruned to eliminate duplicates Z: 34 38.394 1.926 1.134 0.828 0.879 0.758 CB 1.394 34 residues pruned to eliminate duplicates Z: 12 25.274 2.011 0.686 0.881 1.000 0.727 CA 1.628 12 residues pruned to eliminate duplicates Z: 24 36.290 1.959 1.278 0.849 0.913 0.522 CB 1.376 24 residues pruned to eliminate duplicates Z: 20 31.001 1.938 1.006 0.916 1.000 0.737 CB 1.292 20 residues pruned to eliminate duplicates Z: 13 24.320 1.794 1.057 0.893 1.000 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 13 15.119 1.844 0.577 0.841 0.833 0.500 CB 1.343 Z: 25 40.249 1.967 1.149 0.850 0.958 0.667 CB 1.502 25 residues pruned to eliminate duplicates Z: 13 17.516 1.922 0.382 0.932 1.000 1.000 CB 1.330 Z: 23 40.750 1.990 0.952 0.892 1.000 0.864 CB 1.606 23 residues pruned to eliminate duplicates Z: 14 20.013 1.749 1.012 0.793 0.846 0.615 CB 1.441 14 residues pruned to eliminate duplicates Z: 7 8.696 1.789 0.041 0.804 1.000 0.833 CB 1.462 Z: 24 30.474 1.943 1.030 0.843 0.957 0.870 CB 1.254 24 residues pruned to eliminate duplicates Z: 14 18.815 1.851 0.799 0.828 0.923 0.615 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 17.448 1.953 0.350 0.877 1.000 0.846 CB 1.332 14 residues pruned to eliminate duplicates Z: 26 41.886 1.958 1.039 0.926 1.000 0.800 CB 1.472 26 residues pruned to eliminate duplicates Z: 16 26.358 2.045 0.868 0.795 0.800 0.667 CB 1.719 16 residues pruned to eliminate duplicates Z: 27 26.055 1.888 0.668 0.804 0.885 0.846 CB 1.407 23 residues pruned to eliminate duplicates Z: 26 29.871 1.860 0.722 0.917 1.000 0.920 CB 1.317 25 residues pruned to eliminate duplicates Z: 14 17.559 1.865 0.349 0.852 1.000 0.846 CA 1.431 14 residues pruned to eliminate duplicates Z: 14 17.379 1.845 0.684 0.761 0.846 0.692 CB 1.453 14 residues pruned to eliminate duplicates Z: 25 37.991 1.941 0.896 0.939 1.000 0.875 CB 1.464 25 residues pruned to eliminate duplicates Z: 14 22.456 1.939 0.792 0.926 1.000 0.846 CB 1.257 14 residues pruned to eliminate duplicates Z: 21 34.364 1.947 1.082 0.909 0.950 0.650 CB 1.416 27 residues pruned to eliminate duplicates Z: 14 18.977 1.844 0.410 0.896 1.000 0.846 CB 1.451 13 residues pruned to eliminate duplicates Z: 13 13.913 1.713 0.316 0.832 1.000 0.833 CB 1.338 12 residues pruned to eliminate duplicates Z: 13 18.090 1.900 0.581 0.846 0.917 0.667 CB 1.409 13 residues pruned to eliminate duplicates Z: 14 17.951 1.802 0.420 0.925 0.923 0.769 O 1.479 14 residues pruned to eliminate duplicates Z: 35 39.456 1.953 1.123 0.718 0.882 0.647 CB 1.518 60 residues pruned to eliminate duplicates Z: 13 13.615 1.763 0.606 0.874 0.750 0.583 CB 1.347 Z: 14 17.242 1.808 0.398 0.888 0.923 0.769 O 1.477 14 residues pruned to eliminate duplicates Z: 14 19.787 1.869 0.527 0.910 1.000 0.846 CB 1.364 14 residues pruned to eliminate duplicates Z: 24 33.457 2.024 0.740 0.835 1.000 0.783 CB 1.484 24 residues pruned to eliminate duplicates Z: 14 16.298 1.978 0.668 0.791 0.846 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 7 13.350 1.844 0.628 0.794 1.000 1.000 CA 1.404 7 residues pruned to eliminate duplicates Z: 25 37.386 1.980 0.775 0.899 0.958 0.875 CB 1.620 25 residues pruned to eliminate duplicates Z: 25 31.081 1.894 0.598 0.924 1.000 0.917 CB 1.472 25 residues pruned to eliminate duplicates Z: 12 11.315 1.512 0.650 0.773 0.818 0.455 CB 1.312 9 residues pruned to eliminate duplicates Z: 17 24.675 1.855 0.802 0.827 0.938 0.625 CB 1.483 15 residues pruned to eliminate duplicates Z: 23 37.129 1.989 1.069 0.919 0.955 0.727 CB 1.420 23 residues pruned to eliminate duplicates Z: 14 10.258 1.541 0.859 0.370 0.923 0.692 N 1.236 Z: 13 22.262 1.925 0.838 0.876 0.917 0.833 CB 1.440 13 residues pruned to eliminate duplicates Z: 14 17.444 1.752 0.782 0.825 0.923 0.769 CB 1.267 14 residues pruned to eliminate duplicates Z: 13 17.335 1.729 0.797 0.848 1.000 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 7 9.999 1.668 1.148 0.815 0.667 0.500 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 9.976 1.715 0.584 0.592 1.000 0.667 CA 1.374 7 residues pruned to eliminate duplicates Z: 14 18.737 1.730 0.564 0.872 1.000 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 19 34.015 1.953 1.093 0.861 0.944 0.833 CA 1.526 19 residues pruned to eliminate duplicates Z: 14 25.288 1.907 0.924 0.849 1.000 0.769 CB 1.417 14 residues pruned to eliminate duplicates Z: 7 2.701 1.616 0.258 0.321 0.500 0.500 O 1.321 Z: 25 29.703 1.886 0.868 0.826 0.917 0.792 CA 1.416 25 residues pruned to eliminate duplicates Z: 15 20.348 1.951 0.589 0.864 1.000 0.786 CB 1.286 15 residues pruned to eliminate duplicates Z: 22 29.955 1.982 1.028 0.862 0.857 0.667 CB 1.394 22 residues pruned to eliminate duplicates Z: 14 21.582 1.860 0.775 0.888 0.923 0.615 CB 1.415 14 residues pruned to eliminate duplicates Z: 15 20.603 1.687 0.773 0.854 1.000 0.786 CB 1.360 14 residues pruned to eliminate duplicates Z: 19 18.372 1.680 0.701 0.848 0.944 0.667 CB 1.190 13 residues pruned to eliminate duplicates Z: 15 19.411 1.930 0.516 0.834 0.929 0.857 CB 1.432 16 residues pruned to eliminate duplicates Z: 14 15.065 1.734 0.366 0.922 0.923 0.923 O 1.344 14 residues pruned to eliminate duplicates Z: 15 19.984 1.827 0.947 0.890 0.929 0.786 CB 1.164 15 residues pruned to eliminate duplicates Z: 14 18.000 1.757 0.656 0.921 1.000 0.846 CB 1.207 14 residues pruned to eliminate duplicates Z: 44 57.286 2.105 1.061 0.853 0.953 0.721 CB 1.560 44 residues pruned to eliminate duplicates Z: 14 20.180 1.859 0.599 0.919 1.000 0.846 CB 1.326 14 residues pruned to eliminate duplicates Z: 20 14.020 1.646 0.519 0.808 0.895 0.421 CB 1.099 19 residues pruned to eliminate duplicates Z: 15 13.659 1.836 0.781 0.847 0.786 0.643 CB 1.054 15 residues pruned to eliminate duplicates Z: 14 19.145 1.788 0.503 0.884 1.000 0.692 CB 1.428 15 residues pruned to eliminate duplicates Z: 14 24.758 1.941 0.988 0.935 1.000 0.846 CB 1.240 14 residues pruned to eliminate duplicates Z: 24 7.451 1.522 0.363 0.475 0.739 0.522 CB 1.039 7 residues pruned to eliminate duplicates Z: 24 32.418 1.917 1.030 0.836 0.870 0.696 CB 1.496 24 residues pruned to eliminate duplicates Z: 14 20.527 1.883 0.488 0.912 1.000 0.846 CB 1.439 14 residues pruned to eliminate duplicates Z: 16 24.723 1.875 0.876 0.814 0.933 0.467 CB 1.480 16 residues pruned to eliminate duplicates Z: 7 3.517 1.829 0.233 0.567 0.833 0.333 CB 0.716 Z: 14 24.999 1.954 0.930 0.838 0.923 0.769 CB 1.489 14 residues pruned to eliminate duplicates Z: 16 17.824 1.764 0.807 0.694 0.933 0.733 CB 1.296 13 residues pruned to eliminate duplicates Z: 13 15.698 1.953 0.347 0.811 1.000 0.833 CB 1.314 13 residues pruned to eliminate duplicates Z: 8 6.130 1.361 0.746 0.848 0.714 0.714 CB 1.012 Z: 9 10.911 1.647 0.607 0.802 0.875 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 5.248 1.389 0.453 0.748 0.800 0.600 CA 1.166 6 residues pruned to eliminate duplicates Z: 14 15.144 1.875 0.796 0.883 0.846 0.615 CB 1.067 14 residues pruned to eliminate duplicates Z: 13 12.724 1.514 0.653 0.809 1.000 0.667 CB 1.121 24 residues pruned to eliminate duplicates Z: 13 19.081 1.782 0.723 0.912 1.000 0.750 CB 1.271 13 residues pruned to eliminate duplicates Z: 33 21.151 1.664 0.759 0.664 0.875 0.688 CB 1.254 36 residues pruned to eliminate duplicates Z: 12 17.124 1.841 0.564 0.881 0.909 0.636 CB 1.428 12 residues pruned to eliminate duplicates Z: 14 7.750 1.618 0.627 0.530 1.000 0.615 CB 0.793 Z: 15 16.880 1.631 0.744 0.880 0.929 0.786 CB 1.238 15 residues pruned to eliminate duplicates Z: 14 17.711 1.804 0.836 0.885 0.846 0.462 CB 1.265 14 residues pruned to eliminate duplicates Z: 21 20.008 1.803 0.767 0.724 0.950 0.700 CB 1.208 15 residues pruned to eliminate duplicates Z: 13 22.184 1.861 0.874 0.843 1.000 0.833 CB 1.367 13 residues pruned to eliminate duplicates Z: 7 7.815 1.651 0.433 0.687 1.000 0.500 O 1.136 7 residues pruned to eliminate duplicates Z: 18 31.155 1.907 0.921 0.890 1.000 0.706 CB 1.483 18 residues pruned to eliminate duplicates Z: 14 17.901 1.879 0.368 0.839 1.000 0.923 CB 1.441 14 residues pruned to eliminate duplicates Z: 18 9.576 1.731 0.614 0.334 0.824 0.647 CB 1.211 13 residues pruned to eliminate duplicates Z: 8 5.340 1.611 0.521 0.408 1.000 0.429 CB 0.908 6 1.260 1.196 0.431 0.299 0.600 0.600 CB 0.687 ? 6 1.208 1.418 0.902 0.299 0.400 0.400 CB 0.627 ? Z: 13 22.295 2.031 0.864 0.838 0.917 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 21 7.996 1.703 0.330 0.313 0.800 0.550 CB 1.213 21 residues pruned to eliminate duplicates Z: 8 8.264 1.613 0.365 0.783 0.857 0.429 N 1.289 8 residues pruned to eliminate duplicates Z: 8 13.820 1.692 0.496 0.885 1.000 1.000 O 1.490 16 residues pruned to eliminate duplicates Z: 14 20.368 1.914 0.629 0.888 0.923 0.769 CB 1.415 14 residues pruned to eliminate duplicates Z: 40 22.395 1.800 0.766 0.528 0.897 0.513 CB 1.223 41 residues pruned to eliminate duplicates Z: 28 32.899 1.902 0.998 0.716 0.926 0.815 CB 1.480 28 residues pruned to eliminate duplicates Z: 23 41.803 2.019 1.291 0.908 1.000 0.682 CB 1.368 23 residues pruned to eliminate duplicates Z: 16 8.738 1.663 0.572 0.633 0.733 0.400 CB 1.039 16 residues pruned to eliminate duplicates Z: 34 40.671 1.933 0.835 0.868 0.939 0.727 CB 1.553 34 residues pruned to eliminate duplicates Z: 10 17.955 1.890 0.539 0.862 1.000 0.889 CB 1.510 10 residues pruned to eliminate duplicates Z: 8 2.964 1.425 0.412 0.268 0.714 0.429 CB 1.015 Z: 7 8.227 1.679 0.587 0.593 1.000 0.500 N 1.154 Z: 22 23.555 1.856 0.782 0.619 0.905 0.714 CB 1.535 35 residues pruned to eliminate duplicates Z: 13 23.752 2.005 0.654 0.902 1.000 0.917 CB 1.475 13 residues pruned to eliminate duplicates Z: 9 11.251 1.570 0.449 0.878 1.000 0.750 CB 1.269 9 residues pruned to eliminate duplicates Z: 33 40.576 1.911 1.200 0.908 0.938 0.562 CB 1.292 33 residues pruned to eliminate duplicates Z: 11 13.060 1.638 0.988 0.701 0.900 0.300 CB 1.174 10 residues pruned to eliminate duplicates Z: 11 3.391 1.416 0.666 0.218 0.900 0.600 CB 0.703 Z: 22 16.406 1.581 0.664 0.846 0.905 0.667 CB 1.118 22 residues pruned to eliminate duplicates Z: 11 20.352 1.887 1.157 0.746 0.900 0.700 CB 1.410 11 residues pruned to eliminate duplicates Z: 13 14.964 1.884 0.448 0.868 0.917 0.750 CB 1.263 13 residues pruned to eliminate duplicates Z: 20 31.632 1.882 0.985 0.812 0.947 0.632 CB 1.563 20 residues pruned to eliminate duplicates Z: 12 16.999 1.916 0.695 0.634 1.000 0.909 CB 1.392 12 residues pruned to eliminate duplicates Z: 13 18.797 1.687 0.636 0.908 1.000 1.000 CB 1.395 13 residues pruned to eliminate duplicates Z: 10 12.401 1.572 0.457 0.890 1.000 1.000 CA 1.298 10 residues pruned to eliminate duplicates Z: 34 22.054 1.745 0.796 0.648 0.848 0.576 CB 1.258 41 residues pruned to eliminate duplicates Z: 8 2.729 1.504 0.437 0.314 0.714 0.571 CB 0.821 Z: 35 13.827 1.757 0.503 0.437 0.824 0.618 CB 1.164 35 residues pruned to eliminate duplicates Z: 10 14.105 1.627 0.667 0.769 1.000 0.778 CB 1.366 10 residues pruned to eliminate duplicates Z: 9 6.760 1.613 0.495 0.740 0.875 0.625 CB 0.914 9 residues pruned to eliminate duplicates Z: 15 6.042 1.619 0.560 0.402 0.714 0.500 N 0.992 15 residues pruned to eliminate duplicates Z: 7 3.287 1.659 0.095 0.373 0.833 0.500 CB 1.015 Z: 6 6.983 1.708 0.255 0.646 1.000 1.000 CA 1.271 6 residues pruned to eliminate duplicates Z: 41 18.338 1.754 0.623 0.602 0.900 0.500 CB 1.027 49 residues pruned to eliminate duplicates Z: 22 14.480 1.638 0.868 0.608 0.714 0.381 CB 1.305 22 residues pruned to eliminate duplicates Z: 6 2.147 1.452 0.608 0.430 0.600 0.400 CB 0.737 Z: 43 56.495 2.078 1.318 0.837 0.905 0.595 CB 1.496 43 residues pruned to eliminate duplicates Z: 10 13.172 1.611 0.875 0.786 0.889 0.778 CB 1.272 12 residues pruned to eliminate duplicates Z: 14 20.393 1.931 0.633 0.900 1.000 0.846 CB 1.281 14 residues pruned to eliminate duplicates Z: 13 6.221 1.708 0.568 0.447 0.750 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 10 12.508 1.513 0.682 0.790 1.000 0.667 O 1.270 9 residues pruned to eliminate duplicates Z: 14 7.488 1.655 0.864 0.563 0.692 0.385 CB 0.914 14 residues pruned to eliminate duplicates Z: 12 4.288 1.566 0.367 0.402 0.727 0.455 CB 0.920 Z: 15 20.228 1.907 0.860 0.837 0.929 0.714 CB 1.227 15 residues pruned to eliminate duplicates Z: 22 44.027 2.088 1.034 0.899 1.000 0.810 CB 1.616 22 residues pruned to eliminate duplicates Z: 23 31.269 1.905 0.822 0.904 1.000 0.864 CB 1.367 23 residues pruned to eliminate duplicates Z: 24 19.374 1.940 0.662 0.623 0.913 0.565 CB 1.223 21 residues pruned to eliminate duplicates Z: 9 4.440 1.359 0.233 0.540 0.875 0.625 CB 1.030 Z: 23 16.801 1.799 0.655 0.707 0.909 0.818 CB 1.097 16 residues pruned to eliminate duplicates Z: 24 6.368 1.568 0.275 0.240 0.739 0.348 CB 1.214 31 residues pruned to eliminate duplicates Z: 11 16.559 1.835 0.643 0.780 1.000 0.600 CB 1.356 9 residues pruned to eliminate duplicates Z: 8 5.061 1.401 0.478 0.670 0.857 0.857 CB 0.921 Z: 17 12.913 1.599 0.557 0.554 0.938 0.750 CA 1.312 19 residues pruned to eliminate duplicates Z: 14 10.791 1.649 0.601 0.912 0.923 0.846 CB 0.870 13 residues pruned to eliminate duplicates Z: 25 17.156 1.834 0.583 0.535 0.958 0.583 CB 1.216 32 residues pruned to eliminate duplicates Z: 8 4.230 1.686 0.163 0.372 0.857 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 15 19.703 1.762 0.638 0.786 1.000 0.786 CB 1.419 15 residues pruned to eliminate duplicates Z: 14 13.542 1.764 0.837 0.584 0.923 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 7 3.222 1.379 0.708 0.777 0.667 0.500 CB 0.656 Z: 14 6.862 1.439 0.928 0.832 0.846 0.692 CB 0.609 7 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 11 D: 19 E: 13 F: 92 G: 61 H: 14 CC for partial structure against native data = 42.48 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.511, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.720, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.732, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.739, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.741, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 928 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 38.279 2.133 0.823 0.838 0.957 0.870 CB 1.604 B: 22 38.549 2.094 0.801 0.921 1.000 0.810 CB 1.570 23 residues pruned to eliminate duplicates C: 23 42.139 2.047 1.100 0.892 1.000 0.864 CB 1.501 D: 23 41.444 2.130 0.926 0.909 0.909 0.682 CB 1.682 23 residues pruned to eliminate duplicates E: 23 50.474 2.119 1.329 0.935 0.955 0.727 CB 1.592 23 residues pruned to eliminate duplicates F: 25 33.696 1.898 1.243 0.928 1.000 0.333 CB 1.132 G: 14 23.257 2.021 0.514 0.829 1.000 0.769 CB 1.587 H: 24 45.048 2.027 1.092 0.877 1.000 0.870 CB 1.609 23 residues pruned to eliminate duplicates I: 25 34.570 2.010 0.680 0.905 1.000 0.917 CB 1.487 24 residues pruned to eliminate duplicates J: 21 50.090 2.117 1.153 0.912 1.000 0.850 CB 1.741 21 residues pruned to eliminate duplicates K: 12 20.037 2.083 0.610 0.847 0.909 0.818 CB 1.471 L: 16 19.036 1.900 0.654 0.764 0.800 0.533 N 1.546 15 residues pruned to eliminate duplicates M: 13 22.246 2.026 1.154 0.884 0.917 0.667 CB 1.160 12 residues pruned to eliminate duplicates N: 17 36.970 2.043 1.221 0.904 0.875 0.625 CA 1.659 17 residues pruned to eliminate duplicates O: 8 14.519 1.931 0.884 0.807 0.857 0.857 CB 1.346 7 residues pruned to eliminate duplicates P: 23 34.740 1.995 0.735 0.890 0.955 0.773 CB 1.613 23 residues pruned to eliminate duplicates Q: 22 30.952 2.058 1.082 0.881 0.810 0.333 CB 1.410 22 residues pruned to eliminate duplicates R: 13 16.729 2.013 0.201 0.877 1.000 0.833 CB 1.451 S: 23 36.855 2.054 1.088 0.936 0.955 0.545 CB 1.336 23 residues pruned to eliminate duplicates T: 14 31.423 1.974 1.105 0.904 1.000 0.692 CB 1.493 14 residues pruned to eliminate duplicates U: 15 20.346 1.929 0.727 0.931 1.000 0.857 CB 1.141 13 residues pruned to eliminate duplicates V: 23 42.991 2.113 1.268 0.868 0.909 0.727 CB 1.539 23 residues pruned to eliminate duplicates W: 35 42.637 2.037 0.954 0.929 0.912 0.853 CB 1.410 22 residues pruned to eliminate duplicates X: 23 45.205 1.993 1.069 0.921 0.955 0.773 CA 1.723 23 residues pruned to eliminate duplicates Y: 26 40.970 1.966 1.091 0.922 1.000 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 23 43.451 2.137 0.835 0.917 1.000 0.864 CB 1.667 23 residues pruned to eliminate duplicates Z: 14 21.104 1.888 0.770 0.846 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 22 45.063 2.092 0.890 0.902 1.000 0.905 CB 1.775 22 residues pruned to eliminate duplicates Z: 23 39.343 2.044 1.070 0.891 0.955 0.955 CB 1.494 23 residues pruned to eliminate duplicates Z: 15 20.071 2.044 0.471 0.808 0.929 0.714 CB 1.469 16 residues pruned to eliminate duplicates Z: 25 39.694 2.049 1.091 0.916 0.958 0.667 CB 1.394 25 residues pruned to eliminate duplicates Z: 23 46.674 2.133 1.234 0.927 1.000 0.818 CB 1.463 23 residues pruned to eliminate duplicates Z: 22 41.321 2.092 1.098 0.876 1.000 0.810 CB 1.493 22 residues pruned to eliminate duplicates Z: 22 39.652 2.174 0.873 0.924 0.952 0.905 CB 1.568 22 residues pruned to eliminate duplicates Z: 26 32.731 1.998 0.550 0.910 1.000 0.960 CB 1.499 26 residues pruned to eliminate duplicates Z: 23 40.400 2.122 0.997 0.895 0.955 0.727 CB 1.526 23 residues pruned to eliminate duplicates Z: 23 37.126 2.030 1.098 0.842 0.909 0.773 CB 1.524 23 residues pruned to eliminate duplicates Z: 13 19.213 2.019 0.328 0.888 1.000 0.917 CB 1.491 13 residues pruned to eliminate duplicates Z: 16 27.729 2.035 0.786 0.814 0.867 0.667 CB 1.729 15 residues pruned to eliminate duplicates Z: 24 39.023 2.017 1.061 0.936 1.000 0.739 CB 1.363 24 residues pruned to eliminate duplicates Z: 24 29.350 1.994 0.704 0.845 0.957 0.783 CB 1.401 24 residues pruned to eliminate duplicates Z: 25 35.867 2.002 0.662 0.909 1.000 0.875 CB 1.562 25 residues pruned to eliminate duplicates Z: 14 17.787 2.167 0.434 0.775 0.769 0.692 CB 1.619 14 residues pruned to eliminate duplicates Z: 26 38.377 2.003 0.991 0.904 0.960 0.840 CB 1.428 26 residues pruned to eliminate duplicates Z: 11 25.038 2.147 0.585 0.888 1.000 1.000 CB 1.676 12 residues pruned to eliminate duplicates Z: 13 13.775 1.888 0.301 0.841 1.000 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 23 41.852 2.032 1.045 0.873 1.000 0.955 CB 1.564 23 residues pruned to eliminate duplicates Z: 14 20.540 1.938 0.697 0.847 1.000 0.923 CB 1.286 12 residues pruned to eliminate duplicates Z: 14 18.850 1.922 0.682 0.817 0.923 0.769 CB 1.330 14 residues pruned to eliminate duplicates Z: 22 42.437 2.139 0.974 0.937 1.000 1.000 CB 1.526 22 residues pruned to eliminate duplicates Z: 15 23.208 2.020 0.608 0.832 0.929 0.786 CB 1.544 14 residues pruned to eliminate duplicates Z: 47 49.404 2.067 0.933 0.804 0.957 0.696 CB 1.462 63 residues pruned to eliminate duplicates Z: 12 19.129 2.089 0.194 0.907 1.000 0.909 CB 1.644 13 residues pruned to eliminate duplicates Z: 10 17.708 1.820 0.734 0.858 1.000 0.667 CB 1.377 10 residues pruned to eliminate duplicates Z: 15 21.511 1.845 0.457 0.912 1.000 0.786 CB 1.515 Z: 12 20.213 2.047 0.548 0.908 1.000 0.909 CB 1.366 12 residues pruned to eliminate duplicates Z: 45 38.425 1.883 0.945 0.903 0.841 0.523 CB 1.340 45 residues pruned to eliminate duplicates Z: 23 37.709 2.122 0.790 0.899 1.000 0.909 CB 1.513 23 residues pruned to eliminate duplicates Z: 24 31.353 1.913 0.562 0.934 1.000 0.957 CA 1.525 24 residues pruned to eliminate duplicates Z: 12 19.079 1.937 0.778 0.874 0.909 0.636 CB 1.338 12 residues pruned to eliminate duplicates Z: 13 20.460 1.935 0.602 0.879 1.000 0.750 CB 1.382 Z: 14 22.241 1.906 0.627 0.905 1.000 0.923 CB 1.416 15 residues pruned to eliminate duplicates Z: 23 33.642 1.928 0.926 0.863 0.955 0.545 CB 1.485 23 residues pruned to eliminate duplicates Z: 16 10.436 1.737 0.454 0.656 0.733 0.467 CB 1.258 Z: 52 23.805 1.861 0.530 0.513 0.961 0.510 CB 1.202 14 residues pruned to eliminate duplicates Z: 25 33.885 1.997 0.793 0.860 0.958 0.833 CB 1.482 25 residues pruned to eliminate duplicates Z: 24 41.299 2.030 0.949 0.928 1.000 0.652 CB 1.525 24 residues pruned to eliminate duplicates Z: 26 34.519 1.959 1.023 0.880 1.000 0.560 CB 1.263 26 residues pruned to eliminate duplicates Z: 13 15.392 1.932 0.466 0.841 1.000 0.833 CB 1.170 13 residues pruned to eliminate duplicates Z: 12 18.363 1.786 0.630 0.878 0.909 0.818 CB 1.518 12 residues pruned to eliminate duplicates Z: 15 21.170 1.809 0.652 0.897 0.929 0.929 CB 1.460 15 residues pruned to eliminate duplicates Z: 45 56.240 2.052 0.907 0.900 0.977 0.818 CB 1.583 45 residues pruned to eliminate duplicates Z: 15 19.360 1.960 0.469 0.865 0.929 0.786 CB 1.418 15 residues pruned to eliminate duplicates Z: 12 24.254 2.081 0.814 0.878 0.909 0.909 CB 1.546 12 residues pruned to eliminate duplicates Z: 32 40.843 2.046 0.760 0.897 0.968 0.839 CB 1.507 48 residues pruned to eliminate duplicates Z: 21 51.500 2.064 1.332 0.922 1.000 0.700 CB 1.682 21 residues pruned to eliminate duplicates Z: 35 38.100 2.007 0.867 0.882 0.912 0.706 CB 1.385 35 residues pruned to eliminate duplicates Z: 13 19.047 1.854 0.823 0.916 1.000 1.000 CB 1.150 13 residues pruned to eliminate duplicates Z: 26 40.278 2.020 1.076 0.871 0.960 0.680 CB 1.460 26 residues pruned to eliminate duplicates Z: 19 15.058 1.749 0.529 0.802 0.778 0.667 CB 1.310 Z: 14 26.146 1.979 0.882 0.888 0.923 0.615 CB 1.520 14 residues pruned to eliminate duplicates Z: 14 21.948 1.913 0.374 0.929 1.000 0.769 CB 1.621 14 residues pruned to eliminate duplicates Z: 14 14.403 1.758 0.425 0.853 0.923 0.692 CB 1.276 14 residues pruned to eliminate duplicates Z: 22 21.806 1.933 1.064 0.884 0.714 0.286 CB 1.207 22 residues pruned to eliminate duplicates Z: 8 10.795 1.643 0.588 0.812 0.857 0.857 O 1.391 Z: 15 18.044 2.124 0.098 0.851 0.929 0.714 CB 1.649 15 residues pruned to eliminate duplicates Z: 9 14.504 1.770 0.515 0.826 1.000 0.625 CB 1.442 9 residues pruned to eliminate duplicates Z: 23 38.031 2.025 0.804 0.862 1.000 0.864 CB 1.630 23 residues pruned to eliminate duplicates Z: 15 13.079 1.762 0.371 0.826 0.929 0.429 CB 1.175 15 residues pruned to eliminate duplicates Z: 27 31.537 2.014 1.138 0.810 0.885 0.538 CB 1.240 27 residues pruned to eliminate duplicates Z: 11 13.033 1.764 0.590 0.794 0.900 0.700 CB 1.261 8 residues pruned to eliminate duplicates Z: 25 40.407 1.948 1.150 0.914 1.000 0.750 CB 1.393 25 residues pruned to eliminate duplicates Z: 14 18.690 1.903 0.471 0.896 0.846 0.769 CB 1.567 14 residues pruned to eliminate duplicates Z: 25 42.023 1.894 1.124 0.891 0.958 0.750 CB 1.600 25 residues pruned to eliminate duplicates Z: 14 16.868 1.827 0.636 0.870 1.000 0.846 CB 1.142 14 residues pruned to eliminate duplicates Z: 15 19.147 1.941 0.594 0.785 0.857 0.786 CB 1.501 15 residues pruned to eliminate duplicates Z: 14 20.951 1.938 0.574 0.861 0.923 0.692 CB 1.517 14 residues pruned to eliminate duplicates Z: 31 25.557 1.749 0.808 0.803 0.900 0.567 CB 1.259 27 residues pruned to eliminate duplicates Z: 14 10.714 1.886 0.616 0.546 0.769 0.462 CB 1.211 14 residues pruned to eliminate duplicates Z: 41 33.118 1.962 0.980 0.678 0.900 0.600 CB 1.272 41 residues pruned to eliminate duplicates Z: 22 46.803 2.168 1.312 0.948 0.905 0.810 CB 1.556 22 residues pruned to eliminate duplicates Z: 14 23.331 2.057 0.571 0.790 0.923 0.615 CB 1.682 14 residues pruned to eliminate duplicates Z: 17 22.500 1.835 0.391 0.907 1.000 0.875 CB 1.565 17 residues pruned to eliminate duplicates Z: 24 46.489 2.038 1.313 0.880 0.957 0.696 CB 1.559 24 residues pruned to eliminate duplicates Z: 12 18.894 1.944 0.521 0.885 1.000 0.909 CB 1.391 12 residues pruned to eliminate duplicates Z: 15 27.309 1.988 0.712 0.818 0.929 0.714 CB 1.753 15 residues pruned to eliminate duplicates Z: 37 34.891 1.976 0.657 0.882 0.917 0.778 CB 1.402 37 residues pruned to eliminate duplicates Z: 11 15.923 1.743 0.764 0.870 0.900 0.600 CB 1.328 13 residues pruned to eliminate duplicates Z: 14 22.323 1.962 0.855 0.908 1.000 0.923 CB 1.208 16 residues pruned to eliminate duplicates Z: 11 11.215 1.692 0.503 0.783 0.900 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 13 19.814 2.019 0.636 0.881 0.917 0.750 CB 1.367 13 residues pruned to eliminate duplicates Z: 35 44.840 2.048 0.980 0.882 0.941 0.618 CB 1.458 35 residues pruned to eliminate duplicates Z: 13 15.756 1.839 0.356 0.902 1.000 1.000 CB 1.301 13 residues pruned to eliminate duplicates Z: 26 41.317 1.954 1.046 0.930 1.000 0.760 CB 1.446 30 residues pruned to eliminate duplicates Z: 8 10.469 1.694 0.592 0.865 0.857 0.714 CB 1.253 10 residues pruned to eliminate duplicates Z: 13 16.170 1.963 0.663 0.854 0.833 0.417 CB 1.267 13 residues pruned to eliminate duplicates Z: 14 26.480 2.035 0.842 0.921 1.000 0.923 CB 1.378 14 residues pruned to eliminate duplicates Z: 18 21.029 1.834 0.468 0.885 0.941 0.882 CA 1.453 18 residues pruned to eliminate duplicates Z: 6 3.171 1.354 0.657 0.327 0.800 0.400 CB 0.956 Z: 12 16.102 1.652 0.591 0.841 1.000 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 36 46.379 2.034 1.007 0.896 0.943 0.829 CB 1.459 36 residues pruned to eliminate duplicates Z: 13 23.771 2.064 0.986 0.928 0.917 0.917 CB 1.280 12 residues pruned to eliminate duplicates Z: 25 40.836 2.032 0.922 0.921 1.000 0.792 CB 1.502 25 residues pruned to eliminate duplicates Z: 14 22.976 2.051 0.725 0.867 0.923 0.769 CB 1.426 13 residues pruned to eliminate duplicates Z: 28 26.642 1.793 0.753 0.843 0.889 0.667 CB 1.367 28 residues pruned to eliminate duplicates Z: 15 20.092 1.788 0.831 0.888 0.929 0.643 CB 1.273 15 residues pruned to eliminate duplicates Z: 13 20.209 1.863 0.733 0.884 0.917 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 13 20.918 1.899 0.702 0.874 1.000 0.333 CB 1.361 13 residues pruned to eliminate duplicates Z: 11 20.063 2.055 0.416 0.838 1.000 0.800 CB 1.629 11 residues pruned to eliminate duplicates Z: 14 17.522 1.916 0.840 0.895 0.846 0.462 CB 1.168 14 residues pruned to eliminate duplicates Z: 14 21.474 2.068 0.782 0.802 0.923 0.692 CB 1.345 14 residues pruned to eliminate duplicates Z: 14 9.919 1.599 0.680 0.512 0.769 0.462 O 1.315 14 residues pruned to eliminate duplicates Z: 44 46.693 1.993 0.719 0.900 0.977 0.721 CB 1.520 44 residues pruned to eliminate duplicates Z: 13 10.276 1.606 0.348 0.707 1.000 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 51 17.053 1.804 0.452 0.436 0.820 0.500 CB 1.200 51 residues pruned to eliminate duplicates Z: 14 7.646 1.597 0.171 0.485 0.923 0.462 CB 1.247 14 residues pruned to eliminate duplicates Z: 46 61.698 2.131 1.127 0.873 0.978 0.689 CB 1.512 46 residues pruned to eliminate duplicates Z: 9 12.451 1.807 0.832 0.599 0.875 0.875 CB 1.383 9 residues pruned to eliminate duplicates Z: 35 30.313 1.908 0.863 0.652 1.000 0.529 CB 1.270 35 residues pruned to eliminate duplicates Z: 22 36.658 2.050 0.814 0.838 0.952 0.714 CB 1.688 22 residues pruned to eliminate duplicates Z: 13 10.760 1.760 0.397 0.818 0.917 0.583 CB 1.046 13 residues pruned to eliminate duplicates Z: 15 20.350 1.965 0.990 0.611 0.857 0.643 CB 1.460 15 residues pruned to eliminate duplicates Z: 18 18.722 1.727 0.835 0.842 0.941 0.765 CB 1.134 19 residues pruned to eliminate duplicates Z: 13 15.383 1.802 0.319 0.907 1.000 0.917 CB 1.328 13 residues pruned to eliminate duplicates Z: 7 6.574 1.698 0.700 0.415 0.833 0.500 N 1.219 Z: 16 24.071 2.002 0.567 0.870 1.000 0.733 CB 1.446 16 residues pruned to eliminate duplicates Z: 29 27.534 1.829 0.468 0.822 0.929 0.714 CB 1.578 25 residues pruned to eliminate duplicates Z: 14 9.099 1.667 0.739 0.395 0.769 0.385 CB 1.264 7 residues pruned to eliminate duplicates Z: 6 2.736 1.357 0.112 0.592 0.800 0.400 CB 0.928 Z: 9 12.812 1.832 0.281 0.859 1.000 1.000 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 9.979 1.750 0.516 0.664 1.000 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 9.748 1.827 0.523 0.765 0.857 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 13 19.842 1.913 0.574 0.903 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates Z: 7 6.102 1.483 0.825 0.610 0.833 0.500 CB 0.995 Z: 19 16.348 1.741 0.619 0.797 0.889 0.611 CB 1.186 19 residues pruned to eliminate duplicates Z: 9 4.954 1.384 0.516 0.801 0.875 0.625 CB 0.733 Z: 25 28.160 1.986 0.599 0.891 0.917 0.750 CB 1.419 25 residues pruned to eliminate duplicates Z: 15 15.774 1.717 0.424 0.891 0.929 0.643 CB 1.334 15 residues pruned to eliminate duplicates Z: 6 4.430 1.932 0.848 0.834 1.000 1.000 CB 0.416 Z: 12 4.841 1.586 -0.018 0.460 0.727 0.545 CB 1.341 6 residues pruned to eliminate duplicates Z: 16 15.689 1.784 0.639 0.838 0.867 0.667 CB 1.196 16 residues pruned to eliminate duplicates Z: 14 5.853 1.609 0.187 0.302 0.923 0.615 CB 1.148 Z: 7 6.090 1.596 0.627 0.512 0.667 0.333 N 1.419 9 residues pruned to eliminate duplicates Z: 8 14.001 1.746 0.384 0.906 1.000 0.857 CA 1.558 8 residues pruned to eliminate duplicates Z: 12 22.855 2.114 0.509 0.899 1.000 0.909 CB 1.544 12 residues pruned to eliminate duplicates Z: 9 15.775 1.672 0.686 0.836 1.000 0.750 N 1.482 9 residues pruned to eliminate duplicates Z: 9 6.653 1.822 0.255 0.565 0.750 0.500 CB 1.288 Z: 7 3.452 1.619 0.351 0.358 0.667 0.500 CB 1.126 Z: 8 9.629 1.695 0.576 0.617 0.857 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 12 17.449 1.838 0.482 0.889 1.000 0.909 CB 1.391 12 residues pruned to eliminate duplicates Z: 24 34.962 1.968 1.111 0.904 0.957 0.435 CB 1.306 24 residues pruned to eliminate duplicates Z: 11 9.445 1.575 0.272 0.747 0.900 0.400 CB 1.329 10 residues pruned to eliminate duplicates Z: 14 25.833 1.942 0.914 0.728 1.000 0.692 CB 1.569 14 residues pruned to eliminate duplicates Z: 7 2.305 1.245 0.809 0.348 0.667 0.333 CA 0.739 Z: 10 4.188 1.584 0.276 0.405 0.778 0.556 CB 0.982 Z: 8 3.886 1.675 0.706 0.213 0.571 0.571 CB 1.261 Z: 11 4.532 1.536 0.459 0.325 0.700 0.300 CB 1.108 6 residues pruned to eliminate duplicates Z: 8 5.269 1.818 0.132 0.614 0.857 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 14 4.003 1.533 0.647 0.417 0.692 0.615 CB 0.692 7 residues pruned to eliminate duplicates Z: 10 11.385 1.666 0.623 0.859 0.889 0.222 CB 1.162 10 residues pruned to eliminate duplicates Z: 27 30.357 1.888 0.748 0.684 0.962 0.731 CB 1.584 34 residues pruned to eliminate duplicates Z: 8 2.682 1.330 0.200 0.407 0.857 0.429 CB 0.817 8 residues pruned to eliminate duplicates Z: 18 14.060 1.763 0.319 0.706 0.941 0.765 CB 1.292 18 residues pruned to eliminate duplicates Z: 14 10.373 1.784 0.303 0.630 0.846 0.615 CB 1.295 14 residues pruned to eliminate duplicates Z: 12 22.594 2.086 0.823 0.810 0.909 0.818 CB 1.504 12 residues pruned to eliminate duplicates Z: 13 23.502 2.019 0.747 0.845 0.917 0.833 CB 1.559 13 residues pruned to eliminate duplicates Z: 10 11.406 1.623 0.641 0.795 1.000 0.556 N 1.102 10 residues pruned to eliminate duplicates Z: 13 15.520 1.664 0.460 0.784 1.000 0.833 CB 1.435 13 residues pruned to eliminate duplicates Z: 23 21.377 1.890 0.880 0.607 0.864 0.773 CB 1.342 9 residues pruned to eliminate duplicates Z: 20 22.042 1.764 0.787 0.736 0.947 0.684 CB 1.370 20 residues pruned to eliminate duplicates Z: 37 17.837 1.822 0.484 0.594 0.917 0.444 CB 1.096 37 residues pruned to eliminate duplicates Z: 11 11.338 1.599 0.436 0.799 0.900 0.700 O 1.336 11 residues pruned to eliminate duplicates Z: 8 10.754 1.710 0.512 0.870 1.000 0.857 CB 1.148 8 residues pruned to eliminate duplicates Z: 6 4.004 1.493 0.718 0.422 0.800 0.400 CB 0.946 Z: 10 10.823 1.737 0.251 0.853 1.000 0.778 CB 1.228 10 residues pruned to eliminate duplicates Z: 37 38.535 1.936 0.822 0.869 0.944 0.722 CB 1.408 37 residues pruned to eliminate duplicates Z: 52 23.837 1.851 0.568 0.536 0.902 0.529 CB 1.231 52 residues pruned to eliminate duplicates Z: 47 35.450 1.924 0.710 0.706 0.913 0.717 CB 1.443 47 residues pruned to eliminate duplicates Z: 10 7.380 1.478 0.378 0.820 0.889 0.556 CB 1.030 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 28.067 2.044 0.951 0.915 1.000 1.000 CB 1.380 14 residues pruned to eliminate duplicates Z: 13 24.312 2.091 0.939 0.891 0.917 0.917 CB 1.357 13 residues pruned to eliminate duplicates Z: 16 24.130 1.968 0.860 0.839 1.000 0.733 CB 1.271 16 residues pruned to eliminate duplicates Z: 48 35.356 1.911 0.622 0.695 0.894 0.574 CB 1.558 63 residues pruned to eliminate duplicates Z: 15 27.174 2.038 0.877 0.906 0.929 0.643 CB 1.455 Z: 14 30.457 2.070 1.026 0.941 1.000 1.000 CB 1.398 15 residues pruned to eliminate duplicates Z: 13 30.493 2.082 1.070 0.938 1.000 0.917 CB 1.421 13 residues pruned to eliminate duplicates Z: 15 19.021 1.992 0.756 0.906 0.786 0.714 CB 1.316 15 residues pruned to eliminate duplicates Z: 16 23.238 1.951 0.878 0.741 1.000 0.733 CB 1.320 14 residues pruned to eliminate duplicates Z: 13 28.971 2.089 1.023 0.909 1.000 0.833 CB 1.404 15 residues pruned to eliminate duplicates Z: 13 27.996 2.047 1.157 0.909 1.000 0.917 CB 1.298 13 residues pruned to eliminate duplicates Z: 22 14.773 1.705 0.766 0.664 0.905 0.571 CB 1.016 22 residues pruned to eliminate duplicates Z: 7 3.277 1.638 0.775 0.373 0.833 0.333 CB 0.633 Z: 8 12.298 1.664 0.447 0.845 1.000 0.857 O 1.435 8 residues pruned to eliminate duplicates Z: 9 11.930 1.603 0.506 0.825 1.000 0.750 O 1.319 9 residues pruned to eliminate duplicates Z: 25 18.175 1.931 0.486 0.580 0.917 0.500 CB 1.306 33 residues pruned to eliminate duplicates Z: 7 10.025 1.731 0.213 0.838 1.000 0.667 O 1.456 Z: 10 12.372 1.762 0.597 0.695 0.889 0.778 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 10.877 1.772 0.678 0.783 1.000 0.571 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 9.833 1.657 0.547 0.748 0.900 0.100 CB 1.080 9 residues pruned to eliminate duplicates Z: 10 10.892 1.710 0.660 0.801 0.889 0.222 CB 1.106 11 residues pruned to eliminate duplicates Z: 10 12.500 1.780 0.654 0.808 0.889 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 3.827 1.645 0.409 0.245 0.800 0.400 N 1.239 6 residues pruned to eliminate duplicates Z: 19 25.041 2.009 0.602 0.787 0.944 0.722 CB 1.509 19 residues pruned to eliminate duplicates Z: 19 24.380 2.033 0.624 0.697 0.944 0.722 CB 1.540 19 residues pruned to eliminate duplicates Z: 13 17.267 1.932 0.494 0.735 1.000 0.667 CB 1.398 13 residues pruned to eliminate duplicates Z: 13 24.007 2.211 0.468 0.909 1.000 0.833 CB 1.515 13 residues pruned to eliminate duplicates Z: 19 21.838 2.055 0.521 0.669 0.889 0.722 CB 1.586 19 residues pruned to eliminate duplicates Z: 18 22.088 2.067 0.428 0.729 0.941 0.824 CB 1.569 18 residues pruned to eliminate duplicates Z: 19 22.851 2.022 0.568 0.651 0.944 0.667 CB 1.563 19 residues pruned to eliminate duplicates Z: 18 27.792 2.114 0.768 0.698 0.941 0.529 CB 1.600 18 residues pruned to eliminate duplicates Z: 14 22.135 2.118 0.691 0.830 0.846 0.538 CB 1.523 14 residues pruned to eliminate duplicates Z: 19 24.372 2.066 0.675 0.681 0.944 0.556 CB 1.488 19 residues pruned to eliminate duplicates Z: 21 22.503 1.967 0.554 0.718 0.950 0.600 CB 1.423 19 residues pruned to eliminate duplicates Z: 14 21.578 2.025 0.679 0.842 0.846 0.692 CB 1.550 14 residues pruned to eliminate duplicates Z: 19 25.538 1.993 0.758 0.773 0.944 0.778 CB 1.428 19 residues pruned to eliminate duplicates Z: 6 5.826 1.487 1.241 0.605 0.800 0.400 CB 0.884 Z: 14 17.179 1.900 0.565 0.822 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 15 17.928 1.984 0.359 0.778 1.000 0.857 CB 1.390 15 residues pruned to eliminate duplicates Z: 17 15.431 1.864 0.320 0.760 1.000 0.750 CB 1.244 13 residues pruned to eliminate duplicates Z: 14 19.927 1.950 0.615 0.788 1.000 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 19 15.182 1.937 0.427 0.674 0.833 0.667 CB 1.324 19 residues pruned to eliminate duplicates Z: 15 15.640 2.016 0.499 0.654 0.857 0.857 CB 1.399 15 residues pruned to eliminate duplicates Z: 12 21.994 2.109 0.503 0.881 1.000 0.727 CB 1.514 12 residues pruned to eliminate duplicates Z: 16 21.710 1.949 0.597 0.809 1.000 0.600 CB 1.376 16 residues pruned to eliminate duplicates Z: 16 18.329 1.972 0.491 0.787 0.933 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 16 15.442 1.902 0.503 0.726 0.867 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 17 18.209 1.937 0.527 0.757 0.938 0.688 CB 1.306 17 residues pruned to eliminate duplicates Z: 48 19.515 1.843 0.378 0.489 0.894 0.638 CB 1.268 48 residues pruned to eliminate duplicates Z: 12 10.998 1.752 0.395 0.569 0.909 0.636 CB 1.396 18 residues pruned to eliminate duplicates Z: 11 12.179 1.756 0.238 0.840 1.000 0.800 CB 1.323 11 residues pruned to eliminate duplicates Z: 14 16.729 1.864 0.469 0.754 0.923 0.692 CB 1.463 14 residues pruned to eliminate duplicates Z: 14 15.890 1.857 0.451 0.724 0.923 0.692 CB 1.447 14 residues pruned to eliminate duplicates Z: 30 20.998 1.889 0.502 0.645 0.897 0.759 CB 1.339 30 residues pruned to eliminate duplicates Z: 30 20.960 1.819 0.567 0.663 0.931 0.621 CB 1.260 30 residues pruned to eliminate duplicates Z: 15 13.294 1.774 0.671 0.667 0.786 0.714 CB 1.307 15 residues pruned to eliminate duplicates Z: 31 18.365 1.835 0.575 0.631 0.900 0.733 CB 1.139 31 residues pruned to eliminate duplicates Z: 39 22.380 1.879 0.603 0.580 0.895 0.553 CB 1.247 39 residues pruned to eliminate duplicates Z: 24 14.382 1.755 0.470 0.621 0.913 0.565 CB 1.136 24 residues pruned to eliminate duplicates Z: 21 16.684 1.872 0.540 0.581 0.900 0.650 CB 1.330 21 residues pruned to eliminate duplicates Z: 25 21.062 1.871 0.552 0.675 0.917 0.625 CB 1.374 25 residues pruned to eliminate duplicates Z: 53 20.977 1.805 0.481 0.489 0.962 0.577 CB 1.145 53 residues pruned to eliminate duplicates Z: 26 16.548 1.821 0.566 0.576 0.880 0.760 CB 1.225 26 residues pruned to eliminate duplicates Z: 22 22.204 1.884 0.693 0.708 0.905 0.571 CB 1.390 22 residues pruned to eliminate duplicates Z: 30 22.172 1.870 0.612 0.640 0.931 0.586 CB 1.287 30 residues pruned to eliminate duplicates Z: 40 22.808 1.888 0.543 0.567 0.923 0.641 CB 1.272 40 residues pruned to eliminate duplicates Z: 26 27.246 1.959 0.658 0.721 1.000 0.680 CB 1.374 26 residues pruned to eliminate duplicates Z: 30 22.833 1.866 0.657 0.692 0.897 0.621 CB 1.284 30 residues pruned to eliminate duplicates Z: 39 25.017 1.910 0.572 0.591 0.921 0.579 CB 1.345 39 residues pruned to eliminate duplicates Z: 38 23.149 1.883 0.586 0.607 0.892 0.622 CB 1.291 38 residues pruned to eliminate duplicates Z: 33 22.270 1.810 0.719 0.637 0.875 0.562 CB 1.272 33 residues pruned to eliminate duplicates Z: 37 22.315 1.922 0.550 0.622 0.889 0.472 CB 1.252 37 residues pruned to eliminate duplicates Z: 31 22.193 1.869 0.530 0.611 0.967 0.433 CB 1.320 31 residues pruned to eliminate duplicates Z: 35 27.763 1.927 0.670 0.678 0.971 0.676 CB 1.294 35 residues pruned to eliminate duplicates Z: 55 23.455 1.864 0.532 0.555 0.926 0.574 CB 1.144 55 residues pruned to eliminate duplicates Z: 37 22.881 1.886 0.617 0.641 0.917 0.528 CB 1.195 37 residues pruned to eliminate duplicates Z: 66 29.747 1.884 0.550 0.608 0.923 0.600 CB 1.236 86 residues pruned to eliminate duplicates Z: 17 15.739 1.769 0.597 0.691 0.938 0.812 CB 1.248 17 residues pruned to eliminate duplicates Z: 54 22.790 1.876 0.424 0.579 0.925 0.547 CB 1.175 54 residues pruned to eliminate duplicates Z: 21 10.195 1.865 0.291 0.338 0.950 0.550 CB 1.190 21 residues pruned to eliminate duplicates Z: 33 19.165 1.863 0.685 0.640 0.844 0.500 CB 1.122 33 residues pruned to eliminate duplicates Z: 11 6.174 1.950 0.157 0.416 0.800 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 47 21.070 1.853 0.545 0.549 0.891 0.565 CB 1.160 47 residues pruned to eliminate duplicates Z: 85 29.275 1.861 0.463 0.562 0.905 0.524 CB 1.221 89 residues pruned to eliminate duplicates Z: 7 6.312 1.937 0.120 0.343 1.000 0.500 CA 1.409 7 residues pruned to eliminate duplicates Z: 15 7.613 1.841 0.392 0.312 0.929 0.500 CB 1.053 15 residues pruned to eliminate duplicates Z: 55 26.085 1.880 0.530 0.585 0.944 0.648 CB 1.204 55 residues pruned to eliminate duplicates Z: 49 22.805 1.857 0.566 0.539 0.896 0.521 CB 1.217 49 residues pruned to eliminate duplicates Z: 23 10.378 1.804 0.335 0.452 0.909 0.682 CB 1.061 23 residues pruned to eliminate duplicates Z: 51 22.369 1.834 0.477 0.519 0.940 0.640 CB 1.219 51 residues pruned to eliminate duplicates Z: 14 5.909 1.701 0.529 0.434 0.923 0.615 CB 0.730 14 residues pruned to eliminate duplicates Z: 65 26.795 1.844 0.495 0.543 0.922 0.578 CB 1.263 65 residues pruned to eliminate duplicates Z: 63 23.077 1.845 0.498 0.534 0.919 0.516 CB 1.115 63 residues pruned to eliminate duplicates Z: 11 10.642 1.696 0.552 0.713 1.000 0.800 CB 1.054 11 residues pruned to eliminate duplicates Z: 26 12.508 1.856 0.429 0.421 0.880 0.680 CB 1.165 26 residues pruned to eliminate duplicates Z: 53 19.880 1.832 0.517 0.442 0.904 0.404 CB 1.165 53 residues pruned to eliminate duplicates Z: 24 7.751 1.759 0.341 0.310 0.826 0.652 CB 1.024 24 residues pruned to eliminate duplicates Z: 16 7.866 1.660 0.345 0.505 0.800 0.533 CB 1.131 16 residues pruned to eliminate duplicates Z: 21 8.616 1.662 0.374 0.393 0.900 0.500 CB 1.050 21 residues pruned to eliminate duplicates Z: 102 38.147 1.921 0.469 0.609 0.901 0.624 CB 1.347 102 residues pruned to eliminate duplicates Z: 40 18.340 1.839 0.500 0.475 0.846 0.462 CB 1.291 40 residues pruned to eliminate duplicates Z: 95 38.332 1.905 0.524 0.624 0.915 0.691 CB 1.325 95 residues pruned to eliminate duplicates Z: 50 19.875 1.845 0.457 0.509 0.878 0.531 CB 1.193 50 residues pruned to eliminate duplicates Z: 46 25.101 1.891 0.506 0.572 0.933 0.622 CB 1.314 46 residues pruned to eliminate duplicates Z: 38 36.101 1.980 0.714 0.769 0.919 0.811 CB 1.499 38 residues pruned to eliminate duplicates Z: 22 22.484 1.901 0.677 0.702 0.857 0.762 CB 1.494 22 residues pruned to eliminate duplicates Z: 38 21.098 1.821 0.501 0.580 0.919 0.622 CB 1.279 38 residues pruned to eliminate duplicates Z: 57 31.222 1.909 0.704 0.577 0.893 0.625 CB 1.334 57 residues pruned to eliminate duplicates Z: 24 27.641 1.992 0.647 0.721 0.870 0.652 CB 1.655 24 residues pruned to eliminate duplicates Z: 39 40.367 1.988 0.683 0.814 0.974 0.816 CB 1.530 39 residues pruned to eliminate duplicates Z: 94 40.171 1.891 0.637 0.629 0.914 0.688 CB 1.304 94 residues pruned to eliminate duplicates Z: 37 36.048 1.983 0.757 0.712 0.917 0.750 CB 1.552 37 residues pruned to eliminate duplicates Z: 18 12.026 1.825 0.834 0.555 0.706 0.412 CB 1.170 18 residues pruned to eliminate duplicates Z: 36 43.841 2.048 0.841 0.774 0.943 0.829 CB 1.635 36 residues pruned to eliminate duplicates Z: 37 37.543 2.035 0.594 0.787 0.917 0.833 CB 1.634 37 residues pruned to eliminate duplicates Z: 49 33.418 1.917 0.683 0.697 0.875 0.708 CB 1.427 49 residues pruned to eliminate duplicates Z: 23 21.749 1.876 0.485 0.680 0.909 0.773 CB 1.552 23 residues pruned to eliminate duplicates Z: 29 21.159 1.986 0.617 0.601 0.821 0.714 CB 1.377 29 residues pruned to eliminate duplicates Z: 30 38.892 2.048 1.165 0.696 0.897 0.793 CB 1.519 30 residues pruned to eliminate duplicates Z: 39 43.926 2.028 0.850 0.788 0.947 0.816 CB 1.556 39 residues pruned to eliminate duplicates Z: 38 43.165 2.025 0.929 0.734 0.919 0.730 CB 1.602 38 residues pruned to eliminate duplicates Z: 36 49.691 2.062 0.990 0.836 0.971 0.829 CB 1.577 36 residues pruned to eliminate duplicates Z: 24 23.828 1.881 0.819 0.564 0.913 0.609 CB 1.495 24 residues pruned to eliminate duplicates Z: 23 22.775 1.918 0.978 0.539 0.864 0.545 CB 1.427 23 residues pruned to eliminate duplicates Z: 86 42.746 1.943 0.723 0.624 0.929 0.659 CB 1.325 86 residues pruned to eliminate duplicates Z: 20 20.302 1.808 0.908 0.537 0.842 0.632 CB 1.546 20 residues pruned to eliminate duplicates Z: 24 44.199 2.102 1.146 0.808 0.913 0.826 CB 1.711 23 residues pruned to eliminate duplicates Z: 23 40.470 1.959 1.050 0.874 0.955 0.682 CB 1.638 23 residues pruned to eliminate duplicates Z: 37 46.741 2.037 1.047 0.796 0.944 0.889 CB 1.526 37 residues pruned to eliminate duplicates Z: 106 47.870 1.921 0.670 0.655 0.952 0.686 CB 1.324 104 residues pruned to eliminate duplicates Z: 22 40.599 2.045 1.226 0.895 0.905 0.714 CB 1.542 22 residues pruned to eliminate duplicates Z: 58 35.937 1.957 0.754 0.627 0.930 0.649 CB 1.324 58 residues pruned to eliminate duplicates Z: 21 48.114 2.115 1.154 0.891 0.950 0.900 CB 1.787 21 residues pruned to eliminate duplicates Z: 38 48.933 2.029 0.939 0.810 0.973 0.784 CB 1.604 38 residues pruned to eliminate duplicates Z: 23 20.655 1.814 0.672 0.593 0.909 0.682 CB 1.461 5 residues pruned to eliminate duplicates Z: 23 49.443 2.012 1.152 0.927 0.955 0.818 CA 1.788 23 residues pruned to eliminate duplicates Z: 13 18.237 1.876 0.719 0.753 0.917 0.500 CB 1.422 13 residues pruned to eliminate duplicates Z: 12 18.399 1.982 0.406 0.871 1.000 0.909 CB 1.453 12 residues pruned to eliminate duplicates Z: 10 16.507 1.895 0.450 0.861 1.000 1.000 CB 1.473 10 residues pruned to eliminate duplicates Z: 16 14.876 1.738 0.438 0.791 0.933 0.733 CB 1.276 16 residues pruned to eliminate duplicates Z: 22 14.874 1.786 0.339 0.647 0.952 0.667 CB 1.243 14 residues pruned to eliminate duplicates Z: 14 18.555 1.871 0.618 0.885 1.000 0.846 CB 1.227 14 residues pruned to eliminate duplicates Z: 22 15.168 1.768 0.586 0.677 0.952 0.476 CB 1.053 24 residues pruned to eliminate duplicates Z: 14 21.667 1.858 0.804 0.880 1.000 0.769 CB 1.299 14 residues pruned to eliminate duplicates Z: 12 19.729 1.906 0.637 0.883 1.000 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 14 9.497 1.754 0.624 0.384 0.846 0.462 CB 1.237 14 residues pruned to eliminate duplicates Z: 12 6.818 1.727 0.807 0.698 0.545 0.091 CB 1.008 12 residues pruned to eliminate duplicates Z: 26 15.836 1.849 0.515 0.568 0.840 0.640 CB 1.260 20 residues pruned to eliminate duplicates Z: 23 31.826 1.985 0.614 0.881 0.955 0.818 CB 1.607 23 residues pruned to eliminate duplicates Z: 51 24.356 1.784 0.710 0.529 0.860 0.400 CB 1.276 51 residues pruned to eliminate duplicates Z: 17 20.579 2.067 0.458 0.751 0.938 0.750 CB 1.455 17 residues pruned to eliminate duplicates Z: 19 17.269 1.895 0.550 0.579 0.944 0.778 CB 1.361 19 residues pruned to eliminate duplicates Z: 45 49.975 2.138 0.655 0.828 0.977 0.886 CB 1.641 53 residues pruned to eliminate duplicates Z: 24 35.111 2.005 0.983 0.888 0.957 0.783 CB 1.387 22 residues pruned to eliminate duplicates Z: 26 39.366 2.010 0.986 0.889 1.000 0.800 CB 1.420 26 residues pruned to eliminate duplicates Z: 26 36.133 2.006 0.964 0.893 0.960 0.760 CB 1.372 26 residues pruned to eliminate duplicates Z: 45 51.160 2.114 0.773 0.827 0.977 0.750 CB 1.587 45 residues pruned to eliminate duplicates Z: 29 28.012 2.015 0.998 0.623 0.964 0.464 CB 1.214 29 residues pruned to eliminate duplicates Z: 46 58.072 2.122 1.025 0.849 0.978 0.800 CB 1.527 46 residues pruned to eliminate duplicates Z: 33 42.631 2.050 1.058 0.757 0.938 0.719 CB 1.516 33 residues pruned to eliminate duplicates Z: 45 59.150 2.163 0.932 0.845 0.977 0.773 CB 1.623 46 residues pruned to eliminate duplicates Z: 27 34.363 1.939 1.009 0.899 0.923 0.846 CB 1.340 27 residues pruned to eliminate duplicates Z: 35 40.168 1.973 0.864 0.720 0.971 0.647 CB 1.582 35 residues pruned to eliminate duplicates Z: 25 37.802 1.966 1.113 0.864 0.917 0.708 CB 1.486 25 residues pruned to eliminate duplicates Z: 44 59.555 2.163 1.073 0.839 0.930 0.767 CB 1.627 44 residues pruned to eliminate duplicates Z: 43 56.387 2.157 1.050 0.871 0.952 0.833 CB 1.507 43 residues pruned to eliminate duplicates Z: 44 58.022 2.159 1.038 0.828 0.953 0.581 CB 1.588 44 residues pruned to eliminate duplicates Z: 43 54.045 2.173 0.945 0.856 0.952 0.786 CB 1.528 43 residues pruned to eliminate duplicates Z: 44 58.509 2.177 0.981 0.861 0.977 0.721 CB 1.556 44 residues pruned to eliminate duplicates Z: 42 49.297 2.078 0.881 0.776 0.976 0.780 CB 1.582 42 residues pruned to eliminate duplicates Z: 38 45.866 2.110 0.827 0.828 0.946 0.649 CB 1.558 38 residues pruned to eliminate duplicates Z: 43 51.571 2.117 0.897 0.864 0.929 0.667 CB 1.564 43 residues pruned to eliminate duplicates Z: 44 45.505 2.084 0.883 0.821 0.930 0.744 CB 1.438 44 residues pruned to eliminate duplicates Z: 46 46.734 2.079 0.813 0.793 0.933 0.644 CB 1.531 46 residues pruned to eliminate duplicates Z: 44 55.666 2.145 0.947 0.841 0.930 0.698 CB 1.629 44 residues pruned to eliminate duplicates Z: 25 22.521 1.872 0.576 0.635 0.875 0.708 CA 1.569 25 residues pruned to eliminate duplicates Z: 43 57.573 2.182 0.878 0.865 1.000 0.810 CB 1.588 44 residues pruned to eliminate duplicates Z: 24 45.077 2.109 1.285 0.861 0.957 0.609 CB 1.498 24 residues pruned to eliminate duplicates Z: 44 64.044 2.178 1.134 0.850 0.977 0.814 CB 1.593 44 residues pruned to eliminate duplicates Z: 45 68.930 2.163 1.162 0.844 1.000 0.750 CB 1.653 44 residues pruned to eliminate duplicates Z: 24 35.356 2.016 0.963 0.911 0.957 0.783 CB 1.380 24 residues pruned to eliminate duplicates Z: 38 59.672 2.187 1.088 0.858 0.973 0.811 CB 1.626 38 residues pruned to eliminate duplicates Z: 43 63.969 2.171 1.183 0.875 0.976 0.667 CB 1.551 43 residues pruned to eliminate duplicates Z: 62 50.004 2.017 0.946 0.716 0.902 0.574 CB 1.488 62 residues pruned to eliminate duplicates Z: 44 63.691 2.170 1.236 0.845 0.977 0.628 CB 1.524 44 residues pruned to eliminate duplicates Z: 56 63.978 2.073 1.120 0.818 0.982 0.691 CB 1.517 58 residues pruned to eliminate duplicates Z: 23 42.444 2.108 1.167 0.892 0.955 0.864 CB 1.491 16 residues pruned to eliminate duplicates Z: 23 45.200 2.127 1.265 0.887 0.955 0.864 CB 1.511 23 residues pruned to eliminate duplicates Z: 36 47.179 2.007 1.074 0.872 0.971 0.686 CB 1.437 36 residues pruned to eliminate duplicates Z: 44 64.657 2.142 1.177 0.852 0.977 0.721 CB 1.601 44 residues pruned to eliminate duplicates Z: 27 44.171 2.024 1.300 0.850 1.000 0.769 CB 1.379 27 residues pruned to eliminate duplicates Z: 8 8.864 1.508 0.878 0.806 1.000 0.429 CB 0.906 5 residues pruned to eliminate duplicates Z: 10 5.455 1.415 0.871 0.769 0.889 0.444 CB 0.609 10 residues pruned to eliminate duplicates Z: 9 8.211 1.461 0.767 0.629 0.875 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 7 3.247 1.476 -0.006 0.567 0.833 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 39 35.716 2.017 0.768 0.758 0.895 0.816 CB 1.443 39 residues pruned to eliminate duplicates Z: 13 7.270 1.475 0.427 0.828 0.917 0.667 CB 0.819 13 residues pruned to eliminate duplicates Z: 13 6.372 1.469 0.760 0.612 0.833 0.583 CB 0.767 13 residues pruned to eliminate duplicates Z: 11 8.091 1.488 0.570 0.775 0.900 0.600 CB 0.955 11 residues pruned to eliminate duplicates Z: 12 7.566 1.461 0.626 0.810 0.909 0.818 CB 0.806 12 residues pruned to eliminate duplicates Z: 7 3.506 1.402 0.360 0.720 0.667 0.500 CB 0.923 Z: 8 4.289 1.469 0.528 0.794 0.857 0.571 CB 0.651 13 residues pruned to eliminate duplicates Z: 10 6.367 1.520 0.780 0.795 0.667 0.444 CB 0.909 10 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 14 B: 10 C: 20 D: 107 E: 19 F: 56 G: 15 CC for partial structure against native data = 45.18 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.507, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.581, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.729, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.734, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.735, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.735, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 968 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 41.237 2.058 0.933 0.879 0.938 0.719 CB 1.417 B: 15 25.118 2.006 0.719 0.771 0.929 0.571 CB 1.650 C: 14 21.338 1.960 0.879 0.865 0.923 0.769 CB 1.275 D: 16 29.589 1.997 0.983 0.886 0.933 0.467 CB 1.491 E: 13 21.243 2.102 0.445 0.925 1.000 0.833 CB 1.416 13 residues pruned to eliminate duplicates F: 36 38.767 1.939 0.965 0.865 0.914 0.657 CB 1.379 36 residues pruned to eliminate duplicates G: 24 34.331 1.994 1.051 0.889 1.000 0.478 CB 1.260 16 residues pruned to eliminate duplicates H: 27 36.324 2.029 1.257 0.832 0.885 0.731 CB 1.320 27 residues pruned to eliminate duplicates I: 34 48.192 2.021 0.994 0.879 1.000 0.818 CB 1.509 33 residues pruned to eliminate duplicates J: 14 22.350 1.984 0.698 0.889 1.000 0.923 CB 1.325 12 residues pruned to eliminate duplicates K: 23 35.552 2.095 1.020 0.851 0.955 0.682 CB 1.389 23 residues pruned to eliminate duplicates L: 14 26.995 1.975 1.201 0.849 0.923 0.846 CB 1.384 14 residues pruned to eliminate duplicates M: 23 36.834 2.002 0.876 0.888 0.955 0.727 CB 1.577 N: 24 37.646 2.017 0.884 0.889 0.957 0.739 CB 1.554 24 residues pruned to eliminate duplicates O: 22 45.076 2.050 1.172 0.928 0.952 0.857 CB 1.625 23 residues pruned to eliminate duplicates P: 47 44.737 1.992 0.822 0.884 0.913 0.652 CB 1.439 47 residues pruned to eliminate duplicates Q: 19 26.602 1.990 0.845 0.844 0.833 0.667 CB 1.526 19 residues pruned to eliminate duplicates R: 21 40.805 2.122 1.149 0.917 1.000 0.850 CB 1.412 21 residues pruned to eliminate duplicates S: 22 42.471 2.076 1.068 0.888 0.952 0.619 CB 1.633 22 residues pruned to eliminate duplicates T: 22 37.678 2.029 0.784 0.933 0.952 0.857 CB 1.664 21 residues pruned to eliminate duplicates U: 21 38.784 2.060 0.898 0.914 0.950 0.450 CB 1.652 21 residues pruned to eliminate duplicates V: 23 36.878 1.965 1.197 0.894 0.909 0.591 CB 1.437 23 residues pruned to eliminate duplicates W: 22 38.465 2.066 0.753 0.867 1.000 0.714 CB 1.695 22 residues pruned to eliminate duplicates X: 13 25.731 2.115 0.688 0.874 0.917 0.750 CB 1.652 14 residues pruned to eliminate duplicates Y: 15 28.434 2.036 0.764 0.848 1.000 0.714 CB 1.570 14 residues pruned to eliminate duplicates Z: 34 34.058 2.036 0.465 0.873 0.939 0.848 CB 1.541 34 residues pruned to eliminate duplicates Z: 24 36.277 1.927 0.748 0.911 1.000 0.913 CB 1.592 24 residues pruned to eliminate duplicates Z: 17 17.521 1.748 0.910 0.834 0.875 0.625 CB 1.124 16 residues pruned to eliminate duplicates Z: 26 42.901 1.975 1.041 0.905 1.000 0.720 CB 1.515 27 residues pruned to eliminate duplicates Z: 24 41.988 2.048 1.145 0.908 0.957 0.783 CB 1.479 24 residues pruned to eliminate duplicates Z: 26 29.047 1.955 1.044 0.888 0.920 0.640 CB 1.139 26 residues pruned to eliminate duplicates Z: 26 31.515 1.958 1.120 0.880 0.880 0.520 CB 1.250 26 residues pruned to eliminate duplicates Z: 23 34.770 2.052 0.926 0.914 0.909 0.682 CB 1.459 23 residues pruned to eliminate duplicates Z: 13 14.708 1.921 0.294 0.893 1.000 0.917 CB 1.226 Z: 14 20.499 1.867 0.736 0.879 0.923 0.615 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 20.977 2.072 0.673 0.833 0.923 0.846 CB 1.363 14 residues pruned to eliminate duplicates Z: 25 46.637 2.047 1.082 0.927 1.000 0.708 CB 1.565 25 residues pruned to eliminate duplicates Z: 20 31.119 1.969 0.726 0.905 1.000 0.789 CB 1.496 20 residues pruned to eliminate duplicates Z: 13 22.702 2.006 0.884 0.923 1.000 0.667 CB 1.218 13 residues pruned to eliminate duplicates Z: 14 20.020 1.872 0.452 0.915 1.000 0.846 CB 1.444 Z: 37 39.398 2.025 0.541 0.815 0.944 0.806 CB 1.694 37 residues pruned to eliminate duplicates Z: 11 18.967 2.049 0.484 0.856 1.000 0.900 CB 1.454 11 residues pruned to eliminate duplicates Z: 13 16.029 1.925 0.202 0.914 1.000 0.833 CB 1.415 13 residues pruned to eliminate duplicates Z: 14 21.653 1.896 0.460 0.907 1.000 0.769 CB 1.542 14 residues pruned to eliminate duplicates Z: 24 38.945 1.952 0.956 0.922 0.957 0.826 CB 1.564 24 residues pruned to eliminate duplicates Z: 16 15.786 1.674 0.464 0.861 1.000 0.667 CB 1.222 Z: 16 25.538 1.986 0.676 0.834 1.000 0.733 CB 1.485 16 residues pruned to eliminate duplicates Z: 12 18.962 2.008 0.571 0.828 1.000 0.909 CB 1.366 13 residues pruned to eliminate duplicates Z: 13 23.896 2.037 1.129 0.911 1.000 0.667 CB 1.128 15 residues pruned to eliminate duplicates Z: 26 31.877 1.918 0.765 0.919 0.920 0.640 CB 1.442 26 residues pruned to eliminate duplicates Z: 41 31.811 1.946 0.857 0.710 0.850 0.525 CB 1.353 69 residues pruned to eliminate duplicates Z: 13 24.863 2.124 0.706 0.880 0.917 0.833 CB 1.565 14 residues pruned to eliminate duplicates Z: 33 23.627 1.946 0.550 0.643 0.906 0.625 CB 1.336 33 residues pruned to eliminate duplicates Z: 26 35.979 1.970 0.820 0.921 0.960 0.520 CB 1.471 26 residues pruned to eliminate duplicates Z: 23 34.153 2.008 0.908 0.918 0.955 0.818 CB 1.404 23 residues pruned to eliminate duplicates Z: 13 14.918 2.000 0.393 0.834 0.917 0.750 CB 1.265 13 residues pruned to eliminate duplicates Z: 14 19.173 1.822 0.434 0.884 1.000 0.923 CB 1.470 14 residues pruned to eliminate duplicates Z: 22 38.207 1.972 0.910 0.935 0.952 0.810 CB 1.619 22 residues pruned to eliminate duplicates Z: 13 12.950 1.837 0.343 0.864 0.917 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 15 27.459 1.991 0.791 0.811 1.000 0.643 CB 1.570 15 residues pruned to eliminate duplicates Z: 17 20.267 1.812 0.858 0.884 0.938 0.688 CB 1.160 17 residues pruned to eliminate duplicates Z: 13 16.543 1.857 0.338 0.849 0.917 0.833 CB 1.555 13 residues pruned to eliminate duplicates Z: 24 38.783 2.054 1.023 0.878 0.957 0.783 CB 1.477 Z: 8 5.542 1.735 0.147 0.521 0.857 0.429 CB 1.203 Z: 25 35.870 1.963 0.905 0.896 0.958 0.833 CB 1.464 25 residues pruned to eliminate duplicates Z: 45 47.202 2.014 0.912 0.889 0.886 0.545 CB 1.501 45 residues pruned to eliminate duplicates Z: 13 12.172 1.841 0.490 0.804 0.833 0.500 CB 1.179 Z: 24 46.760 1.987 1.157 0.892 0.957 0.783 CB 1.709 25 residues pruned to eliminate duplicates Z: 15 20.558 1.944 0.428 0.787 1.000 0.643 CB 1.537 15 residues pruned to eliminate duplicates Z: 34 43.188 2.041 0.840 0.866 1.000 0.788 CB 1.466 37 residues pruned to eliminate duplicates Z: 25 39.395 2.028 0.975 0.923 1.000 0.750 CB 1.411 25 residues pruned to eliminate duplicates Z: 13 17.118 1.952 0.445 0.868 0.917 0.750 CB 1.397 13 residues pruned to eliminate duplicates Z: 12 15.550 1.762 0.913 0.845 0.818 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 15 20.131 1.914 0.576 0.932 1.000 0.857 CB 1.245 15 residues pruned to eliminate duplicates Z: 22 31.966 2.057 0.492 0.887 1.000 0.857 CB 1.639 22 residues pruned to eliminate duplicates Z: 14 23.273 2.092 0.447 0.917 1.000 0.846 CB 1.505 14 residues pruned to eliminate duplicates Z: 15 21.276 1.997 0.749 0.822 0.929 0.714 CB 1.326 14 residues pruned to eliminate duplicates Z: 14 14.307 1.792 0.526 0.790 0.923 0.846 CB 1.219 13 residues pruned to eliminate duplicates Z: 14 22.827 1.890 0.540 0.919 1.000 0.846 CB 1.533 14 residues pruned to eliminate duplicates Z: 13 17.828 1.974 0.829 0.875 0.917 0.417 CB 1.131 13 residues pruned to eliminate duplicates Z: 27 36.674 1.985 1.003 0.909 0.923 0.538 CB 1.390 27 residues pruned to eliminate duplicates Z: 20 16.313 1.836 0.729 0.667 0.895 0.526 CB 1.130 16 residues pruned to eliminate duplicates Z: 15 24.409 1.818 0.836 0.909 1.000 0.786 CB 1.387 14 residues pruned to eliminate duplicates Z: 11 9.433 1.902 0.342 0.463 0.900 0.500 CB 1.349 11 residues pruned to eliminate duplicates Z: 43 50.640 1.987 0.975 0.866 0.952 0.667 CB 1.531 43 residues pruned to eliminate duplicates Z: 13 18.238 1.900 0.566 0.843 0.917 0.833 CB 1.438 13 residues pruned to eliminate duplicates Z: 22 40.691 2.062 0.925 0.894 0.952 0.714 CB 1.685 22 residues pruned to eliminate duplicates Z: 14 26.658 1.889 0.789 0.899 1.000 0.846 CB 1.564 15 residues pruned to eliminate duplicates Z: 10 17.809 1.915 0.681 0.803 0.889 0.667 O 1.593 10 residues pruned to eliminate duplicates Z: 19 22.008 1.937 0.714 0.607 0.944 0.611 CB 1.495 19 residues pruned to eliminate duplicates Z: 43 59.016 2.168 1.086 0.877 0.976 0.714 CB 1.499 76 residues pruned to eliminate duplicates Z: 13 16.516 1.967 0.381 0.861 1.000 0.667 CB 1.289 14 residues pruned to eliminate duplicates Z: 8 9.000 1.816 0.198 0.766 1.000 0.857 CB 1.235 Z: 14 22.629 1.921 0.850 0.885 0.923 0.769 CB 1.381 14 residues pruned to eliminate duplicates Z: 27 30.708 1.937 0.737 0.858 0.962 0.846 CB 1.371 27 residues pruned to eliminate duplicates Z: 25 44.930 2.078 1.233 0.876 0.958 0.833 CB 1.499 25 residues pruned to eliminate duplicates Z: 13 22.963 2.124 0.629 0.888 0.917 0.917 CB 1.506 13 residues pruned to eliminate duplicates Z: 21 40.755 2.062 1.059 0.887 0.900 0.800 CB 1.720 Z: 25 28.489 1.901 0.882 0.913 0.958 0.542 CB 1.200 25 residues pruned to eliminate duplicates Z: 7 3.207 1.453 0.529 0.385 0.833 0.333 CB 0.799 Z: 16 14.139 1.692 0.311 0.900 1.000 0.667 CB 1.176 17 residues pruned to eliminate duplicates Z: 7 3.134 1.524 0.440 0.294 0.833 0.333 CB 0.882 Z: 20 23.091 1.934 0.409 0.899 0.947 0.737 CB 1.466 20 residues pruned to eliminate duplicates Z: 11 11.936 1.753 0.549 0.472 1.000 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 15 18.105 1.781 0.480 0.912 1.000 0.929 CB 1.299 15 residues pruned to eliminate duplicates Z: 8 10.558 1.857 0.429 0.831 1.000 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 14 19.732 1.830 0.637 0.855 1.000 0.923 CB 1.347 15 residues pruned to eliminate duplicates Z: 34 40.836 2.058 0.874 0.876 0.909 0.788 CB 1.473 34 residues pruned to eliminate duplicates Z: 10 14.581 1.595 0.638 0.826 1.000 0.778 CA 1.403 Z: 12 13.386 1.664 0.379 0.850 1.000 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 15 16.116 1.716 0.703 0.877 0.929 0.500 CB 1.153 Z: 16 20.091 1.834 0.773 0.753 1.000 0.333 CB 1.273 12 residues pruned to eliminate duplicates Z: 33 43.019 2.043 0.952 0.879 0.938 0.781 CB 1.475 33 residues pruned to eliminate duplicates Z: 21 46.150 2.116 0.885 0.917 1.000 0.850 CB 1.826 21 residues pruned to eliminate duplicates Z: 13 13.340 1.876 0.598 0.557 0.917 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 15 20.300 1.787 0.777 0.854 0.929 0.714 CB 1.359 15 residues pruned to eliminate duplicates Z: 24 25.501 1.867 1.018 0.859 0.826 0.609 CB 1.257 24 residues pruned to eliminate duplicates Z: 13 16.311 1.900 0.253 0.913 1.000 0.833 CB 1.400 13 residues pruned to eliminate duplicates Z: 27 27.700 1.903 0.791 0.858 0.923 0.577 CB 1.271 27 residues pruned to eliminate duplicates Z: 15 17.517 1.815 0.575 0.846 0.929 0.643 CB 1.310 14 residues pruned to eliminate duplicates Z: 25 43.478 1.893 0.978 0.884 1.000 0.792 CA 1.712 25 residues pruned to eliminate duplicates Z: 14 14.553 1.813 0.299 0.926 1.000 0.923 CB 1.201 14 residues pruned to eliminate duplicates Z: 13 16.897 1.902 0.409 0.883 0.917 0.833 CB 1.435 13 residues pruned to eliminate duplicates Z: 15 24.015 1.996 0.526 0.826 1.000 0.643 CB 1.589 15 residues pruned to eliminate duplicates Z: 20 13.646 1.761 0.538 0.611 0.842 0.526 CB 1.237 10 residues pruned to eliminate duplicates Z: 11 17.036 1.853 0.578 0.908 0.900 0.900 CA 1.454 11 residues pruned to eliminate duplicates Z: 9 11.127 1.873 0.044 0.878 1.000 0.875 O 1.461 Z: 10 6.129 1.800 0.758 0.864 0.889 0.889 CB 0.532 Z: 18 10.592 1.944 0.074 0.559 0.824 0.647 CB 1.412 17 residues pruned to eliminate duplicates Z: 14 13.867 1.858 0.326 0.860 0.846 0.615 CB 1.357 14 residues pruned to eliminate duplicates 6 1.190 1.686 0.659 0.853 0.600 0.600 CB 0.234 ? Z: 15 27.106 2.035 0.776 0.827 1.000 0.714 CB 1.510 15 residues pruned to eliminate duplicates Z: 10 8.570 1.838 0.013 0.684 0.889 0.667 CB 1.457 10 residues pruned to eliminate duplicates Z: 14 13.518 1.836 0.575 0.802 0.923 0.769 CB 1.079 14 residues pruned to eliminate duplicates Z: 34 22.878 1.848 0.521 0.681 0.939 0.667 CB 1.277 38 residues pruned to eliminate duplicates Z: 12 9.215 1.637 0.163 0.824 1.000 0.818 CB 1.101 12 residues pruned to eliminate duplicates Z: 7 6.805 1.800 0.543 0.738 0.667 0.500 CB 1.211 7 residues pruned to eliminate duplicates 6 1.530 1.206 1.087 0.296 0.600 0.400 N 0.569 ? Z: 11 12.992 1.785 0.323 0.911 1.000 0.900 CB 1.232 11 residues pruned to eliminate duplicates Z: 14 21.023 1.904 0.746 0.898 0.846 0.769 CB 1.483 14 residues pruned to eliminate duplicates Z: 16 14.928 1.932 0.184 0.764 0.933 0.800 CB 1.429 16 residues pruned to eliminate duplicates Z: 13 20.983 2.077 0.462 0.918 1.000 0.917 CB 1.406 14 residues pruned to eliminate duplicates Z: 10 10.783 1.613 0.590 0.857 0.889 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 13 22.246 1.861 0.800 0.886 1.000 0.750 CB 1.383 18 residues pruned to eliminate duplicates Z: 8 8.073 1.627 0.241 0.646 1.000 0.429 O 1.319 8 residues pruned to eliminate duplicates Z: 14 18.745 1.833 0.814 0.900 1.000 0.769 CB 1.117 14 residues pruned to eliminate duplicates Z: 14 15.701 1.801 0.872 0.845 0.846 0.462 CB 1.135 14 residues pruned to eliminate duplicates Z: 6 2.651 1.431 0.536 0.306 0.800 0.400 CB 0.836 Z: 17 19.750 1.927 0.287 0.820 1.000 0.812 CB 1.509 17 residues pruned to eliminate duplicates Z: 8 5.860 1.576 0.237 0.554 1.000 0.857 CB 1.078 Z: 11 11.476 1.657 0.534 0.840 0.900 0.600 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 6.760 1.613 0.828 0.589 1.000 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 10 13.568 1.799 0.274 0.808 1.000 0.889 O 1.509 8 residues pruned to eliminate duplicates Z: 15 18.929 1.776 0.557 0.908 1.000 0.929 CB 1.300 15 residues pruned to eliminate duplicates Z: 11 10.485 1.772 0.329 0.860 0.900 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 6.080 1.654 0.516 0.348 0.875 0.500 CB 1.155 Z: 10 12.013 1.811 0.338 0.845 0.889 0.889 CB 1.382 10 residues pruned to eliminate duplicates Z: 7 9.730 1.735 0.451 0.812 1.000 0.833 CB 1.203 5 residues pruned to eliminate duplicates Z: 13 17.742 1.949 0.607 0.881 0.917 0.833 CB 1.292 13 residues pruned to eliminate duplicates Z: 11 14.261 1.698 0.503 0.840 1.000 0.900 CB 1.319 11 residues pruned to eliminate duplicates Z: 7 6.461 1.879 0.961 0.576 0.833 0.500 CB 0.799 7 residues pruned to eliminate duplicates Z: 25 31.750 1.937 0.825 0.913 1.000 0.833 CB 1.298 25 residues pruned to eliminate duplicates Z: 7 13.950 1.884 0.665 0.814 1.000 0.667 CB 1.381 7 residues pruned to eliminate duplicates Z: 23 34.158 2.026 1.042 0.865 0.955 0.727 CB 1.351 23 residues pruned to eliminate duplicates Z: 7 3.531 1.771 0.049 0.386 0.833 0.833 CB 1.051 7 residues pruned to eliminate duplicates Z: 11 4.855 1.805 0.032 0.313 0.900 0.400 CB 1.126 Z: 25 24.580 1.912 0.825 0.865 0.875 0.583 CB 1.204 25 residues pruned to eliminate duplicates Z: 23 24.791 1.884 0.633 0.774 0.955 0.682 CB 1.413 39 residues pruned to eliminate duplicates Z: 6 5.629 1.599 0.642 0.365 0.800 0.600 C 1.385 Z: 8 10.880 1.827 0.475 0.864 1.000 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 3.953 1.691 0.283 0.568 0.800 0.800 CB 0.954 Z: 14 28.099 2.080 0.742 0.927 1.000 0.615 CB 1.507 13 residues pruned to eliminate duplicates Z: 6 2.045 1.222 0.539 0.603 0.800 0.800 CB 0.551 Z: 16 9.012 1.724 0.388 0.378 0.867 0.467 CB 1.277 16 residues pruned to eliminate duplicates Z: 12 18.985 1.835 0.778 0.874 1.000 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 17 27.868 2.033 0.841 0.830 0.938 0.750 CB 1.493 17 residues pruned to eliminate duplicates Z: 8 3.637 1.706 1.097 0.847 1.000 0.714 CB 0.285 Z: 16 6.789 1.573 0.240 0.480 0.800 0.400 CB 1.146 7 1.335 1.369 0.454 0.315 0.667 0.500 CB 0.503 ? Z: 18 19.668 1.700 0.822 0.740 0.882 0.588 CB 1.408 18 residues pruned to eliminate duplicates Z: 12 5.499 1.557 0.287 0.359 0.818 0.455 CB 1.177 Z: 8 5.425 1.879 -0.038 0.667 1.000 1.000 CB 0.972 9 residues pruned to eliminate duplicates Z: 26 29.749 1.894 0.566 0.935 1.000 0.640 CB 1.398 26 residues pruned to eliminate duplicates Z: 14 18.035 1.844 0.597 0.880 1.000 0.769 CB 1.231 14 residues pruned to eliminate duplicates Z: 16 11.197 1.452 0.656 0.816 1.000 0.467 CB 0.914 Z: 14 5.376 1.742 0.322 0.318 0.769 0.615 CB 1.029 9 residues pruned to eliminate duplicates Z: 6 4.329 1.725 0.017 0.479 0.800 0.400 N 1.409 6 residues pruned to eliminate duplicates Z: 7 8.074 1.613 0.837 0.879 1.000 0.667 CB 0.807 Z: 22 34.438 1.951 0.757 0.888 0.952 0.762 CB 1.658 22 residues pruned to eliminate duplicates Z: 7 9.290 1.879 0.077 0.859 1.000 0.833 O 1.380 7 residues pruned to eliminate duplicates Z: 23 38.754 2.002 0.984 0.932 0.955 0.818 CB 1.522 23 residues pruned to eliminate duplicates Z: 6 5.908 1.698 0.510 0.474 0.800 0.600 CB 1.322 Z: 11 2.081 1.398 0.577 0.483 0.800 0.200 CB 0.380 Using tripeptides from previous cycle as seeds Z: 14 24.565 2.072 0.782 0.925 1.000 0.769 CB 1.295 14 residues pruned to eliminate duplicates Z: 15 25.747 1.997 0.783 0.845 1.000 0.857 CB 1.436 15 residues pruned to eliminate duplicates Z: 15 19.193 1.992 0.673 0.800 1.000 0.786 CB 1.184 15 residues pruned to eliminate duplicates Z: 15 24.283 2.039 0.955 0.801 0.929 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 30.162 2.108 0.944 0.927 1.000 0.769 CB 1.431 14 residues pruned to eliminate duplicates Z: 16 21.757 1.945 0.856 0.851 0.933 0.733 CB 1.234 16 residues pruned to eliminate duplicates Z: 15 24.525 1.972 1.060 0.873 0.857 0.571 CB 1.371 15 residues pruned to eliminate duplicates Z: 14 29.176 2.104 1.074 0.916 1.000 0.846 CB 1.309 14 residues pruned to eliminate duplicates Z: 11 21.939 2.080 1.054 0.735 0.900 0.800 N 1.460 11 residues pruned to eliminate duplicates Z: 12 31.283 2.162 1.161 0.932 1.000 0.818 CB 1.409 12 residues pruned to eliminate duplicates Z: 15 23.455 2.056 0.851 0.850 0.929 0.786 CB 1.313 15 residues pruned to eliminate duplicates Z: 12 20.862 1.973 1.010 0.786 0.909 0.545 CB 1.357 12 residues pruned to eliminate duplicates Z: 11 14.722 1.863 0.445 0.739 1.000 0.500 CB 1.397 10 residues pruned to eliminate duplicates Z: 10 14.098 1.827 0.786 0.719 0.889 0.222 CB 1.329 10 residues pruned to eliminate duplicates Z: 28 14.068 1.872 0.341 0.535 0.926 0.407 CB 1.126 34 residues pruned to eliminate duplicates Z: 9 9.154 1.789 0.456 0.803 0.750 0.375 CB 1.271 Z: 11 11.427 1.750 0.547 0.768 0.900 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 10 11.866 1.819 0.516 0.789 0.889 0.667 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 12.247 1.840 0.563 0.798 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 11 9.991 1.749 0.399 0.686 0.900 0.400 CB 1.209 10 residues pruned to eliminate duplicates Z: 6 7.140 1.606 0.102 0.810 1.000 0.800 N 1.378 6 residues pruned to eliminate duplicates Z: 6 6.185 1.549 0.052 0.835 1.000 1.000 CA 1.272 6 residues pruned to eliminate duplicates Z: 6 6.303 1.560 0.066 0.806 1.000 0.800 CA 1.298 6 residues pruned to eliminate duplicates Z: 19 25.678 2.062 0.438 0.802 1.000 0.889 CB 1.569 19 residues pruned to eliminate duplicates Z: 24 18.509 1.878 0.526 0.661 0.826 0.609 CB 1.404 24 residues pruned to eliminate duplicates Z: 22 20.478 1.951 0.540 0.610 0.905 0.667 CB 1.482 22 residues pruned to eliminate duplicates Z: 20 20.889 2.008 0.459 0.692 0.947 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 19 26.017 2.042 0.771 0.747 0.944 0.722 CB 1.439 19 residues pruned to eliminate duplicates Z: 21 19.290 1.983 0.422 0.681 0.900 0.500 CB 1.439 21 residues pruned to eliminate duplicates Z: 18 23.176 2.033 0.691 0.675 0.941 0.765 CB 1.478 18 residues pruned to eliminate duplicates Z: 21 20.854 1.966 0.575 0.724 0.900 0.700 CB 1.368 21 residues pruned to eliminate duplicates Z: 21 21.280 1.972 0.606 0.666 0.900 0.650 CB 1.432 21 residues pruned to eliminate duplicates Z: 23 20.097 1.873 0.467 0.593 0.909 0.500 CB 1.569 23 residues pruned to eliminate duplicates Z: 19 25.566 2.047 0.522 0.730 1.000 0.500 CB 1.572 19 residues pruned to eliminate duplicates Z: 22 20.242 1.962 0.514 0.645 0.905 0.667 CB 1.436 22 residues pruned to eliminate duplicates Z: 19 23.898 2.074 0.500 0.736 0.944 0.611 CB 1.552 19 residues pruned to eliminate duplicates Z: 21 22.670 1.956 0.605 0.667 0.900 0.550 CB 1.537 21 residues pruned to eliminate duplicates Z: 23 19.592 1.924 0.488 0.647 0.909 0.500 CB 1.399 23 residues pruned to eliminate duplicates Z: 17 18.100 1.934 0.363 0.772 0.938 0.688 CB 1.439 17 residues pruned to eliminate duplicates Z: 18 18.152 1.906 0.434 0.732 0.941 0.765 CB 1.389 18 residues pruned to eliminate duplicates Z: 46 25.506 1.851 0.506 0.681 0.911 0.667 CB 1.268 54 residues pruned to eliminate duplicates Z: 13 16.371 1.956 0.424 0.844 1.000 0.917 CB 1.262 13 residues pruned to eliminate duplicates Z: 17 11.611 1.861 0.252 0.707 0.875 0.750 CB 1.180 17 residues pruned to eliminate duplicates Z: 16 12.468 1.836 0.284 0.659 0.800 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 18 16.460 1.885 0.460 0.705 0.882 0.765 CB 1.364 18 residues pruned to eliminate duplicates Z: 17 14.438 1.910 0.263 0.709 0.938 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 14 18.006 2.007 0.368 0.781 1.000 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 18 18.543 1.922 0.500 0.734 0.882 0.706 CB 1.433 18 residues pruned to eliminate duplicates Z: 17 17.685 1.928 0.528 0.732 0.875 0.750 CB 1.393 17 residues pruned to eliminate duplicates Z: 50 25.362 1.888 0.463 0.636 0.918 0.694 CB 1.256 50 residues pruned to eliminate duplicates Z: 13 12.981 1.923 0.524 0.710 0.833 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 25 19.506 1.897 0.424 0.644 0.958 0.667 CB 1.345 25 residues pruned to eliminate duplicates Z: 32 21.562 1.843 0.522 0.654 0.935 0.742 CB 1.279 32 residues pruned to eliminate duplicates Z: 38 23.095 1.865 0.580 0.642 0.919 0.622 CB 1.228 43 residues pruned to eliminate duplicates Z: 15 12.035 1.692 0.398 0.710 1.000 0.857 CB 1.124 15 residues pruned to eliminate duplicates Z: 14 14.674 1.810 0.629 0.723 0.923 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 33 18.675 1.817 0.414 0.603 0.906 0.688 CB 1.286 33 residues pruned to eliminate duplicates Z: 69 22.476 1.837 0.515 0.480 0.838 0.529 CB 1.192 68 residues pruned to eliminate duplicates Z: 11 14.915 1.663 0.725 0.850 1.000 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 31 22.256 1.874 0.537 0.657 0.933 0.767 CB 1.307 31 residues pruned to eliminate duplicates Z: 28 18.373 1.851 0.474 0.697 0.926 0.667 CB 1.169 28 residues pruned to eliminate duplicates Z: 37 18.217 1.830 0.395 0.611 0.861 0.583 CB 1.243 37 residues pruned to eliminate duplicates Z: 37 21.410 1.838 0.520 0.615 0.972 0.611 CB 1.178 37 residues pruned to eliminate duplicates Z: 19 13.203 1.781 0.507 0.568 0.889 0.611 CB 1.221 19 residues pruned to eliminate duplicates Z: 14 11.810 1.824 0.556 0.750 0.923 0.615 CB 1.000 14 residues pruned to eliminate duplicates Z: 45 19.224 1.845 0.487 0.530 0.864 0.614 CB 1.188 45 residues pruned to eliminate duplicates Z: 32 20.246 1.849 0.568 0.665 0.839 0.677 CB 1.284 32 residues pruned to eliminate duplicates Z: 30 21.786 1.845 0.557 0.687 0.897 0.621 CB 1.324 30 residues pruned to eliminate duplicates Z: 43 21.901 1.863 0.473 0.599 0.905 0.571 CB 1.238 43 residues pruned to eliminate duplicates Z: 38 18.640 1.860 0.488 0.597 0.892 0.514 CB 1.132 38 residues pruned to eliminate duplicates Z: 27 22.436 1.869 0.566 0.673 1.000 0.731 CB 1.281 27 residues pruned to eliminate duplicates Z: 28 22.211 1.876 0.640 0.707 0.926 0.519 CB 1.243 28 residues pruned to eliminate duplicates Z: 34 20.004 1.825 0.525 0.656 0.909 0.606 CB 1.191 34 residues pruned to eliminate duplicates Z: 42 19.890 1.835 0.542 0.517 0.902 0.488 CB 1.196 42 residues pruned to eliminate duplicates Z: 45 21.166 1.884 0.503 0.513 0.886 0.636 CB 1.256 45 residues pruned to eliminate duplicates Z: 29 22.870 1.900 0.544 0.719 0.929 0.714 CB 1.301 29 residues pruned to eliminate duplicates Z: 46 20.872 1.851 0.514 0.547 0.889 0.667 CB 1.194 46 residues pruned to eliminate duplicates Z: 19 20.612 1.900 0.807 0.627 0.944 0.667 CB 1.330 19 residues pruned to eliminate duplicates Z: 33 21.449 1.818 0.673 0.619 0.906 0.656 CB 1.229 33 residues pruned to eliminate duplicates Z: 53 27.307 1.864 0.539 0.605 0.962 0.442 CB 1.242 53 residues pruned to eliminate duplicates Z: 47 20.712 1.874 0.392 0.537 0.935 0.630 CB 1.208 47 residues pruned to eliminate duplicates Z: 52 23.030 1.871 0.425 0.580 0.902 0.510 CB 1.242 52 residues pruned to eliminate duplicates Z: 34 22.156 1.904 0.533 0.655 0.939 0.606 CB 1.218 34 residues pruned to eliminate duplicates Z: 67 27.066 1.861 0.508 0.572 0.939 0.621 CB 1.179 70 residues pruned to eliminate duplicates Z: 9 7.736 1.549 0.617 0.478 1.000 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 40 20.782 1.877 0.517 0.594 0.897 0.667 CB 1.190 40 residues pruned to eliminate duplicates Z: 23 9.358 1.857 0.303 0.390 0.864 0.591 CB 1.073 23 residues pruned to eliminate duplicates Z: 42 18.576 1.836 0.491 0.545 0.951 0.439 CB 1.067 42 residues pruned to eliminate duplicates Z: 15 7.440 1.940 0.181 0.316 0.929 0.643 CB 1.146 15 residues pruned to eliminate duplicates Z: 60 21.806 1.845 0.476 0.538 0.881 0.508 CB 1.139 60 residues pruned to eliminate duplicates Z: 49 22.589 1.879 0.551 0.535 0.896 0.667 CB 1.208 49 residues pruned to eliminate duplicates Z: 46 16.842 1.826 0.450 0.546 0.889 0.444 CB 1.020 46 residues pruned to eliminate duplicates Z: 44 20.219 1.874 0.508 0.577 0.930 0.535 CB 1.089 44 residues pruned to eliminate duplicates Z: 48 20.594 1.839 0.549 0.545 0.851 0.532 CB 1.186 48 residues pruned to eliminate duplicates Z: 24 9.815 1.872 0.325 0.393 0.913 0.478 CB 1.012 24 residues pruned to eliminate duplicates Z: 54 21.154 1.853 0.425 0.539 0.925 0.698 CB 1.146 54 residues pruned to eliminate duplicates Z: 64 27.820 1.888 0.516 0.539 0.921 0.587 CB 1.281 50 residues pruned to eliminate duplicates Z: 8 5.686 1.714 0.795 0.569 0.714 0.286 CB 0.915 8 residues pruned to eliminate duplicates Z: 7 4.168 1.798 0.209 0.441 1.000 0.500 CB 0.832 7 residues pruned to eliminate duplicates Z: 29 9.388 1.742 0.443 0.396 0.964 0.393 CB 0.817 29 residues pruned to eliminate duplicates Z: 13 5.760 1.798 0.416 0.473 1.000 0.417 CB 0.671 13 residues pruned to eliminate duplicates Z: 16 5.848 1.663 0.213 0.522 1.000 0.467 CB 0.732 16 residues pruned to eliminate duplicates Z: 14 4.243 1.629 0.386 0.299 0.846 0.462 CB 0.771 14 residues pruned to eliminate duplicates Z: 28 15.879 1.854 0.493 0.601 0.889 0.556 CB 1.128 28 residues pruned to eliminate duplicates Z: 29 10.954 1.830 0.288 0.482 0.893 0.607 CB 1.002 29 residues pruned to eliminate duplicates Z: 42 31.972 1.943 0.528 0.676 0.951 0.683 CB 1.503 42 residues pruned to eliminate duplicates Z: 8 3.747 1.634 0.073 0.483 0.714 0.429 CB 1.149 8 residues pruned to eliminate duplicates Z: 39 37.515 2.030 0.573 0.765 0.974 0.763 CB 1.547 39 residues pruned to eliminate duplicates Z: 25 14.548 1.894 0.359 0.516 0.833 0.583 CB 1.362 25 residues pruned to eliminate duplicates Z: 17 18.206 1.848 0.398 0.723 1.000 0.812 CB 1.440 17 residues pruned to eliminate duplicates Z: 18 14.049 1.900 0.318 0.715 0.824 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 36 38.907 2.069 0.572 0.805 0.943 0.886 CB 1.643 36 residues pruned to eliminate duplicates Z: 29 17.701 1.867 0.616 0.574 0.821 0.571 CB 1.257 29 residues pruned to eliminate duplicates Z: 17 14.338 1.853 0.571 0.585 0.812 0.500 CB 1.397 17 residues pruned to eliminate duplicates Z: 16 15.602 1.963 0.461 0.720 0.867 0.600 CB 1.328 16 residues pruned to eliminate duplicates Z: 32 35.689 2.089 0.606 0.776 0.903 0.806 CB 1.658 32 residues pruned to eliminate duplicates Z: 51 28.287 1.963 0.431 0.661 0.900 0.760 CB 1.364 51 residues pruned to eliminate duplicates Z: 38 28.506 1.976 0.591 0.671 0.946 0.595 CB 1.346 38 residues pruned to eliminate duplicates Z: 35 45.408 2.095 0.839 0.802 0.971 0.794 CB 1.599 34 residues pruned to eliminate duplicates Z: 36 42.887 2.025 0.797 0.837 0.943 0.771 CB 1.580 36 residues pruned to eliminate duplicates Z: 57 36.755 1.963 0.689 0.704 0.946 0.714 CB 1.300 57 residues pruned to eliminate duplicates Z: 37 41.365 2.062 0.763 0.797 0.944 0.889 CB 1.548 37 residues pruned to eliminate duplicates Z: 39 40.847 2.003 0.835 0.745 0.947 0.842 CB 1.528 39 residues pruned to eliminate duplicates Z: 32 37.150 2.052 0.782 0.728 0.968 0.774 CB 1.536 32 residues pruned to eliminate duplicates Z: 36 40.801 2.060 0.843 0.793 0.886 0.743 CB 1.586 36 residues pruned to eliminate duplicates Z: 25 26.658 1.827 0.901 0.592 0.958 0.750 CB 1.497 25 residues pruned to eliminate duplicates Z: 38 39.841 2.061 0.693 0.760 0.973 0.622 CB 1.531 38 residues pruned to eliminate duplicates Z: 27 18.383 1.825 0.891 0.441 0.846 0.577 CB 1.312 27 residues pruned to eliminate duplicates Z: 22 29.199 2.022 1.003 0.661 0.952 0.667 CB 1.423 22 residues pruned to eliminate duplicates Z: 50 34.385 1.981 0.790 0.692 0.918 0.653 CB 1.266 50 residues pruned to eliminate duplicates Z: 23 40.683 2.029 1.055 0.810 0.955 0.864 CB 1.664 23 residues pruned to eliminate duplicates Z: 39 41.678 2.000 0.875 0.810 0.947 0.842 CB 1.453 39 residues pruned to eliminate duplicates Z: 23 39.727 2.050 1.036 0.895 0.955 0.682 CB 1.524 23 residues pruned to eliminate duplicates Z: 21 25.321 1.905 1.066 0.545 0.900 0.650 CB 1.530 21 residues pruned to eliminate duplicates Z: 38 41.189 2.022 0.823 0.762 0.973 0.784 CB 1.496 38 residues pruned to eliminate duplicates Z: 48 38.748 1.981 0.741 0.744 0.957 0.723 CB 1.376 48 residues pruned to eliminate duplicates Z: 33 34.046 1.975 0.877 0.682 0.969 0.719 CB 1.418 33 residues pruned to eliminate duplicates Z: 37 28.878 1.989 0.736 0.689 0.861 0.694 CB 1.362 37 residues pruned to eliminate duplicates Z: 47 39.514 2.001 0.789 0.738 0.935 0.804 CB 1.406 47 residues pruned to eliminate duplicates Z: 21 27.752 2.003 0.779 0.686 0.950 0.800 CB 1.545 21 residues pruned to eliminate duplicates Z: 37 42.794 2.091 0.772 0.789 0.944 0.806 CB 1.580 37 residues pruned to eliminate duplicates Z: 21 18.923 1.857 0.581 0.592 1.000 0.500 CB 1.320 30 residues pruned to eliminate duplicates Z: 14 16.231 1.869 0.402 0.887 1.000 0.846 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 17.588 1.865 0.702 0.838 0.929 0.857 CB 1.191 15 residues pruned to eliminate duplicates Z: 21 20.049 1.901 0.584 0.638 0.950 0.650 CB 1.377 21 residues pruned to eliminate duplicates Z: 13 18.840 1.809 0.814 0.921 1.000 1.000 CB 1.167 13 residues pruned to eliminate duplicates Z: 21 20.392 1.852 0.638 0.671 1.000 0.750 CB 1.283 26 residues pruned to eliminate duplicates Z: 14 18.333 1.877 0.542 0.907 1.000 0.615 CB 1.249 14 residues pruned to eliminate duplicates Z: 15 14.963 1.793 0.738 0.822 0.929 0.571 CB 1.045 15 residues pruned to eliminate duplicates Z: 23 17.764 1.844 0.506 0.672 0.955 0.727 CB 1.219 23 residues pruned to eliminate duplicates Z: 22 14.708 1.834 0.451 0.625 0.905 0.429 CB 1.184 22 residues pruned to eliminate duplicates Z: 21 19.335 1.875 0.635 0.607 0.950 0.400 CB 1.341 21 residues pruned to eliminate duplicates Z: 22 16.948 1.827 0.662 0.603 0.952 0.619 CB 1.159 22 residues pruned to eliminate duplicates Z: 27 18.230 1.829 0.520 0.580 0.885 0.500 CB 1.346 30 residues pruned to eliminate duplicates Z: 6 5.081 1.238 1.064 0.461 1.000 0.600 C 0.926 6 residues pruned to eliminate duplicates Z: 19 20.904 1.952 0.791 0.696 0.944 0.611 CB 1.248 19 residues pruned to eliminate duplicates Z: 19 22.084 1.956 0.631 0.688 1.000 0.500 CB 1.373 19 residues pruned to eliminate duplicates Z: 19 24.509 1.980 0.728 0.684 1.000 0.722 CB 1.426 19 residues pruned to eliminate duplicates Z: 18 22.226 1.985 0.596 0.681 1.000 0.706 CB 1.440 18 residues pruned to eliminate duplicates Z: 18 23.909 1.974 0.569 0.692 1.000 0.824 CB 1.570 18 residues pruned to eliminate duplicates Z: 11 17.829 2.029 0.633 0.586 1.000 0.800 CB 1.567 11 residues pruned to eliminate duplicates Z: 52 42.030 1.978 0.906 0.673 0.922 0.686 CB 1.443 52 residues pruned to eliminate duplicates Z: 23 20.511 1.908 0.557 0.697 0.909 0.773 CB 1.352 23 residues pruned to eliminate duplicates Z: 24 24.388 1.945 0.607 0.776 0.957 0.783 CB 1.332 24 residues pruned to eliminate duplicates Z: 18 20.822 1.916 0.604 0.648 0.941 0.765 CB 1.521 18 residues pruned to eliminate duplicates Z: 19 18.770 1.950 0.639 0.612 0.833 0.722 CB 1.494 19 residues pruned to eliminate duplicates Z: 26 25.684 1.954 0.628 0.678 0.920 0.680 CB 1.490 26 residues pruned to eliminate duplicates Z: 43 35.188 1.970 0.670 0.723 0.929 0.786 CB 1.453 43 residues pruned to eliminate duplicates Z: 48 38.802 1.962 0.752 0.692 0.936 0.723 CB 1.476 48 residues pruned to eliminate duplicates Z: 20 21.785 1.955 0.754 0.725 0.947 0.789 CB 1.255 20 residues pruned to eliminate duplicates Z: 11 15.419 1.878 0.635 0.709 0.900 0.900 CB 1.459 11 residues pruned to eliminate duplicates Z: 44 49.103 2.087 0.782 0.853 0.977 0.791 CB 1.524 44 residues pruned to eliminate duplicates Z: 53 49.703 2.054 0.763 0.768 0.962 0.750 CB 1.561 53 residues pruned to eliminate duplicates Z: 18 25.304 1.980 0.924 0.702 0.941 0.647 CB 1.424 18 residues pruned to eliminate duplicates Z: 43 47.107 2.086 0.789 0.823 0.952 0.857 CB 1.546 43 residues pruned to eliminate duplicates Z: 35 35.591 1.953 0.820 0.708 0.912 0.794 CB 1.559 35 residues pruned to eliminate duplicates Z: 54 62.066 2.117 1.012 0.832 1.000 0.774 CB 1.503 54 residues pruned to eliminate duplicates Z: 25 39.055 2.052 1.017 0.935 0.917 0.542 CB 1.464 25 residues pruned to eliminate duplicates Z: 42 57.043 2.145 1.083 0.817 0.951 0.756 CB 1.592 42 residues pruned to eliminate duplicates Z: 19 33.622 2.039 0.989 0.909 0.944 0.611 CB 1.468 19 residues pruned to eliminate duplicates Z: 53 52.542 2.098 0.923 0.764 0.923 0.673 CB 1.548 53 residues pruned to eliminate duplicates Z: 51 55.247 2.106 0.981 0.797 0.960 0.660 CB 1.504 51 residues pruned to eliminate duplicates Z: 52 56.678 2.110 1.058 0.797 0.941 0.725 CB 1.498 52 residues pruned to eliminate duplicates Z: 54 53.049 2.084 0.846 0.832 0.981 0.717 CB 1.449 54 residues pruned to eliminate duplicates Z: 36 37.282 1.977 0.997 0.653 0.857 0.629 CB 1.615 36 residues pruned to eliminate duplicates Z: 51 51.072 2.094 0.773 0.778 0.960 0.740 CB 1.585 51 residues pruned to eliminate duplicates Z: 44 48.868 2.043 0.962 0.765 0.977 0.674 CB 1.505 44 residues pruned to eliminate duplicates Z: 29 24.214 1.979 0.805 0.694 0.786 0.464 CB 1.366 29 residues pruned to eliminate duplicates Z: 52 54.473 2.080 0.911 0.774 0.961 0.725 CB 1.568 52 residues pruned to eliminate duplicates Z: 33 39.502 2.098 0.946 0.773 0.938 0.594 CB 1.434 33 residues pruned to eliminate duplicates Z: 44 57.988 2.125 1.104 0.834 0.953 0.744 CB 1.555 44 residues pruned to eliminate duplicates Z: 22 33.413 2.126 0.692 0.828 1.000 0.905 CB 1.526 22 residues pruned to eliminate duplicates Z: 43 47.835 2.059 0.932 0.783 0.929 0.714 CB 1.557 43 residues pruned to eliminate duplicates Z: 38 56.725 2.167 1.183 0.852 0.946 0.784 CB 1.542 38 residues pruned to eliminate duplicates Z: 39 57.395 2.132 1.150 0.874 0.974 0.842 CB 1.519 39 residues pruned to eliminate duplicates Z: 38 39.326 2.066 1.120 0.713 0.865 0.676 CB 1.407 38 residues pruned to eliminate duplicates Z: 46 55.249 2.055 1.209 0.817 0.978 0.689 CB 1.409 46 residues pruned to eliminate duplicates Z: 33 42.930 2.046 1.080 0.888 0.938 0.719 CB 1.370 33 residues pruned to eliminate duplicates Z: 42 57.073 2.157 1.125 0.849 0.951 0.683 CB 1.515 42 residues pruned to eliminate duplicates Z: 52 57.587 2.122 1.082 0.796 0.941 0.745 CB 1.496 52 residues pruned to eliminate duplicates Z: 40 57.243 2.161 1.106 0.865 0.949 0.692 CB 1.555 40 residues pruned to eliminate duplicates Z: 34 42.090 2.037 1.064 0.836 0.909 0.667 CB 1.434 34 residues pruned to eliminate duplicates Z: 45 58.813 2.131 1.228 0.822 0.955 0.636 CB 1.480 45 residues pruned to eliminate duplicates Z: 43 61.750 2.144 1.299 0.871 0.952 0.571 CB 1.481 43 residues pruned to eliminate duplicates Z: 41 60.091 2.148 1.208 0.834 0.950 0.775 CB 1.580 41 residues pruned to eliminate duplicates Z: 44 59.008 2.136 1.176 0.852 0.953 0.674 CB 1.502 44 residues pruned to eliminate duplicates Z: 53 54.575 2.083 1.008 0.788 0.904 0.731 CB 1.554 53 residues pruned to eliminate duplicates Z: 34 41.670 2.040 0.949 0.839 0.879 0.727 CB 1.551 34 residues pruned to eliminate duplicates Z: 56 57.021 2.078 1.050 0.790 0.927 0.636 CB 1.509 56 residues pruned to eliminate duplicates Z: 51 61.885 2.106 1.189 0.816 0.960 0.640 CB 1.502 52 residues pruned to eliminate duplicates Z: 24 43.314 2.132 1.167 0.851 0.957 0.913 CB 1.512 24 residues pruned to eliminate duplicates Z: 7 3.425 1.509 0.329 0.414 0.833 0.167 CB 0.916 7 residues pruned to eliminate duplicates Z: 6 7.724 1.572 0.759 0.768 1.000 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 15 7.763 1.501 0.745 0.612 0.857 0.500 CB 0.831 15 residues pruned to eliminate duplicates Z: 13 5.261 1.374 0.536 0.535 0.833 0.500 CB 0.834 13 residues pruned to eliminate duplicates Z: 9 3.972 1.513 1.033 0.833 0.750 0.625 CB 0.457 9 residues pruned to eliminate duplicates Z: 8 6.463 1.552 0.369 0.776 1.000 0.571 CB 0.901 8 residues pruned to eliminate duplicates Z: 12 7.195 1.423 0.659 0.655 0.818 0.455 CB 0.973 12 residues pruned to eliminate duplicates Z: 9 5.922 1.556 0.772 0.724 0.625 0.375 CB 0.993 9 residues pruned to eliminate duplicates Z: 13 7.491 1.520 0.487 0.683 0.833 0.500 CB 0.970 13 residues pruned to eliminate duplicates Z: 13 4.794 1.410 0.389 0.552 0.750 0.417 CB 0.896 13 residues pruned to eliminate duplicates Z: 40 31.077 1.863 0.594 0.730 0.923 0.744 CB 1.476 56 residues pruned to eliminate duplicates Z: 10 2.639 1.280 0.419 0.424 0.778 0.444 CB 0.674 228 residues left after pruning, divided into chains as follows: A: 14 B: 10 C: 20 D: 107 E: 69 F: 8 CC for partial structure against native data = 43.72 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.739, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.739, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.738, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 977 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: 32 40.154 2.043 0.831 0.894 0.935 0.710 CB 1.478 B: 13 21.231 2.012 0.701 0.877 1.000 0.750 CB 1.300 C: 16 21.593 1.963 0.714 0.838 0.933 0.667 CB 1.327 D: 17 29.112 1.932 0.842 0.859 0.938 0.500 CB 1.606 E: 22 36.803 2.060 0.775 0.892 1.000 0.762 CB 1.579 F: 21 40.053 2.112 0.659 0.918 1.000 0.950 CB 1.803 21 residues pruned to eliminate duplicates G: 13 25.497 2.094 0.515 0.901 1.000 0.833 CB 1.656 15 residues pruned to eliminate duplicates H: 23 36.075 2.090 1.001 0.895 0.864 0.636 CB 1.527 23 residues pruned to eliminate duplicates I: 13 19.333 2.013 0.566 0.923 1.000 0.917 CB 1.244 13 residues pruned to eliminate duplicates J: 28 37.158 2.074 0.979 0.896 0.926 0.704 CB 1.348 28 residues pruned to eliminate duplicates K: 14 23.076 1.996 1.014 0.871 0.923 0.769 CB 1.259 14 residues pruned to eliminate duplicates L: 24 40.683 2.124 1.076 0.853 0.957 0.870 CB 1.487 24 residues pruned to eliminate duplicates M: 34 34.234 1.980 0.601 0.891 0.970 0.818 CB 1.394 31 residues pruned to eliminate duplicates N: 17 29.529 1.999 0.895 0.888 0.875 0.688 CB 1.605 17 residues pruned to eliminate duplicates O: 25 32.680 1.970 1.059 0.921 0.917 0.417 CB 1.263 16 residues pruned to eliminate duplicates P: 14 16.951 1.954 0.854 0.880 0.923 0.923 CB 1.018 14 residues pruned to eliminate duplicates Q: 22 45.599 2.143 1.024 0.925 1.000 1.000 CB 1.609 22 residues pruned to eliminate duplicates R: 23 42.957 2.016 0.833 0.908 1.000 0.864 CB 1.761 22 residues pruned to eliminate duplicates S: 33 39.256 1.962 1.093 0.851 0.844 0.625 CB 1.483 33 residues pruned to eliminate duplicates T: 26 41.207 2.043 1.070 0.838 0.960 0.760 CB 1.517 26 residues pruned to eliminate duplicates U: 23 40.399 2.065 0.858 0.894 0.955 0.818 CB 1.686 23 residues pruned to eliminate duplicates V: 15 15.299 2.023 0.413 0.749 0.786 0.571 CB 1.458 15 residues pruned to eliminate duplicates W: 21 36.107 2.078 0.897 0.914 0.900 0.800 CB 1.609 21 residues pruned to eliminate duplicates X: 12 21.357 2.056 0.645 0.922 1.000 0.909 CB 1.339 12 residues pruned to eliminate duplicates Y: 23 27.034 1.918 0.652 0.912 1.000 0.818 CB 1.289 23 residues pruned to eliminate duplicates Z: 46 48.542 1.996 0.827 0.904 0.956 0.711 CB 1.479 50 residues pruned to eliminate duplicates Z: 14 23.173 1.967 0.692 0.876 1.000 0.846 CB 1.403 12 residues pruned to eliminate duplicates Z: 32 32.891 1.902 0.829 0.864 0.935 0.742 CB 1.331 32 residues pruned to eliminate duplicates Z: 45 45.765 2.016 0.881 0.875 0.909 0.545 CB 1.455 45 residues pruned to eliminate duplicates Z: 26 34.410 1.912 0.909 0.826 0.960 0.840 CB 1.480 26 residues pruned to eliminate duplicates Z: 24 40.881 2.055 1.001 0.934 1.000 0.739 CB 1.446 24 residues pruned to eliminate duplicates Z: 25 29.220 1.995 0.760 0.893 0.875 0.750 CB 1.393 25 residues pruned to eliminate duplicates Z: 12 18.554 1.972 0.366 0.919 1.000 0.818 CB 1.464 Z: 12 11.179 1.743 0.657 0.790 0.818 0.455 CB 1.106 12 residues pruned to eliminate duplicates Z: 19 42.237 2.136 1.531 0.921 1.000 0.722 CB 1.296 19 residues pruned to eliminate duplicates Z: 23 41.373 2.008 0.993 0.931 0.909 0.727 CB 1.694 23 residues pruned to eliminate duplicates Z: 13 31.742 2.181 0.751 0.875 1.000 0.750 CB 1.744 16 residues pruned to eliminate duplicates Z: 24 26.539 1.933 0.576 0.911 0.913 0.739 CB 1.410 24 residues pruned to eliminate duplicates Z: 16 20.724 1.918 0.421 0.827 1.000 0.867 CB 1.478 14 residues pruned to eliminate duplicates Z: 23 34.368 2.022 0.605 0.882 1.000 0.773 CB 1.634 23 residues pruned to eliminate duplicates Z: 29 27.036 2.004 0.433 0.862 0.964 0.893 CB 1.355 29 residues pruned to eliminate duplicates Z: 14 21.854 2.032 0.771 0.786 0.846 0.769 CB 1.549 14 residues pruned to eliminate duplicates Z: 25 28.368 1.940 0.834 0.906 0.917 0.625 CB 1.263 25 residues pruned to eliminate duplicates Z: 46 39.780 1.903 0.754 0.864 0.956 0.622 CB 1.363 46 residues pruned to eliminate duplicates Z: 16 17.936 1.914 0.496 0.674 0.933 0.533 CB 1.476 16 residues pruned to eliminate duplicates Z: 13 19.739 1.898 0.809 0.915 0.833 0.500 CB 1.408 Z: 14 21.011 1.843 0.558 0.887 1.000 0.769 CB 1.463 13 residues pruned to eliminate duplicates Z: 14 29.676 2.019 0.742 0.852 1.000 0.846 CB 1.730 14 residues pruned to eliminate duplicates Z: 24 31.510 2.003 0.567 0.875 1.000 0.870 CB 1.523 24 residues pruned to eliminate duplicates Z: 14 17.028 1.862 0.259 0.896 1.000 0.846 CB 1.443 14 residues pruned to eliminate duplicates Z: 16 21.458 1.965 0.547 0.806 0.933 0.733 CB 1.497 16 residues pruned to eliminate duplicates Z: 26 28.355 1.948 0.481 0.843 0.920 0.800 CB 1.591 26 residues pruned to eliminate duplicates Z: 14 24.765 2.020 0.975 0.788 0.846 0.538 CB 1.580 14 residues pruned to eliminate duplicates Z: 14 13.151 1.742 0.312 0.867 0.846 0.615 CB 1.379 Z: 13 22.776 1.931 0.640 0.910 1.000 0.917 CB 1.473 13 residues pruned to eliminate duplicates Z: 16 24.402 1.955 0.911 0.909 0.933 0.600 CB 1.283 16 residues pruned to eliminate duplicates Z: 28 28.001 2.031 1.001 0.860 0.852 0.704 CB 1.145 28 residues pruned to eliminate duplicates Z: 14 26.164 1.923 0.744 0.935 1.000 0.846 CB 1.507 14 residues pruned to eliminate duplicates Z: 9 11.495 1.918 0.305 0.846 1.000 0.875 CB 1.206 9 residues pruned to eliminate duplicates Z: 15 16.569 1.827 0.438 0.886 0.929 0.786 CB 1.310 12 residues pruned to eliminate duplicates Z: 14 17.076 1.813 0.726 0.745 0.923 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 14 20.476 1.866 0.454 0.918 0.923 0.846 CB 1.599 14 residues pruned to eliminate duplicates Z: 23 33.221 2.037 0.434 0.884 1.000 0.864 CB 1.753 23 residues pruned to eliminate duplicates Z: 12 24.479 2.076 0.942 0.909 1.000 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 14 24.024 1.892 0.680 0.940 1.000 0.846 CB 1.455 14 residues pruned to eliminate duplicates Z: 14 15.640 1.859 0.300 0.908 1.000 0.923 CB 1.274 14 residues pruned to eliminate duplicates Z: 11 11.527 1.769 0.290 0.790 0.900 0.700 CB 1.375 Z: 12 13.938 1.979 0.302 0.860 1.000 0.818 CB 1.199 12 residues pruned to eliminate duplicates Z: 15 19.712 1.841 0.586 0.899 0.929 0.857 CB 1.389 15 residues pruned to eliminate duplicates Z: 15 24.245 2.018 0.861 0.854 0.929 0.714 CB 1.373 15 residues pruned to eliminate duplicates Z: 15 13.828 1.808 0.306 0.861 1.000 0.714 CB 1.151 15 residues pruned to eliminate duplicates Z: 21 19.092 1.911 0.633 0.628 0.900 0.700 CB 1.347 16 residues pruned to eliminate duplicates Z: 15 24.540 2.001 0.538 0.837 0.929 0.857 CB 1.717 15 residues pruned to eliminate duplicates Z: 12 24.433 2.082 1.038 0.928 1.000 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 13 23.229 1.968 0.640 0.919 1.000 0.750 CB 1.464 13 residues pruned to eliminate duplicates Z: 23 30.998 1.932 0.907 0.887 0.955 0.591 CB 1.354 21 residues pruned to eliminate duplicates Z: 40 46.026 2.102 0.779 0.865 0.974 0.769 CB 1.483 76 residues pruned to eliminate duplicates Z: 30 36.190 2.057 0.914 0.851 0.931 0.759 CB 1.357 30 residues pruned to eliminate duplicates Z: 8 6.550 1.669 0.319 0.527 0.857 0.571 N 1.277 8 residues pruned to eliminate duplicates Z: 23 35.071 2.010 0.908 0.913 0.909 0.818 CB 1.518 Z: 26 35.383 1.893 0.908 0.887 0.960 0.560 CB 1.472 26 residues pruned to eliminate duplicates Z: 11 19.402 2.058 0.436 0.933 1.000 1.000 CB 1.449 14 residues pruned to eliminate duplicates Z: 14 17.748 1.936 0.412 0.905 1.000 1.000 CB 1.282 14 residues pruned to eliminate duplicates Z: 23 41.056 2.021 0.910 0.918 0.955 0.909 CB 1.675 23 residues pruned to eliminate duplicates Z: 12 13.496 1.885 0.689 0.888 0.909 0.364 CB 1.012 12 residues pruned to eliminate duplicates Z: 14 16.127 1.885 0.667 0.813 0.846 0.846 CB 1.281 14 residues pruned to eliminate duplicates Z: 25 36.978 2.007 0.740 0.926 1.000 0.833 CB 1.516 25 residues pruned to eliminate duplicates Z: 13 25.988 1.951 0.739 0.914 1.000 0.917 CB 1.564 13 residues pruned to eliminate duplicates Z: 26 35.049 1.971 0.796 0.916 0.960 0.880 CB 1.456 26 residues pruned to eliminate duplicates Z: 22 28.345 2.002 0.540 0.867 1.000 0.714 CB 1.468 22 residues pruned to eliminate duplicates 6 0.948 1.896 0.940 0.828 1.000 0.600 CB 0.087 ? Z: 34 28.359 1.909 0.778 0.842 0.939 0.606 CB 1.153 34 residues pruned to eliminate duplicates Z: 45 50.608 2.086 0.823 0.841 0.977 0.818 CB 1.531 45 residues pruned to eliminate duplicates Z: 14 17.009 1.801 0.349 0.907 1.000 1.000 CB 1.380 15 residues pruned to eliminate duplicates Z: 22 40.427 2.039 0.786 0.925 1.000 0.905 CB 1.700 22 residues pruned to eliminate duplicates Z: 14 14.234 1.794 0.260 0.871 1.000 0.846 CB 1.274 13 residues pruned to eliminate duplicates Z: 9 10.127 1.778 0.389 0.743 0.875 0.875 CB 1.333 9 residues pruned to eliminate duplicates Z: 8 6.872 1.895 0.335 0.757 1.000 0.714 CB 0.817 Z: 14 25.759 2.023 0.653 0.846 1.000 0.846 CB 1.587 14 residues pruned to eliminate duplicates Z: 16 13.135 1.811 0.732 0.584 0.867 0.333 CB 1.150 9 residues pruned to eliminate duplicates Z: 10 5.707 1.733 0.191 0.612 0.778 0.556 CB 1.065 Z: 28 28.846 1.914 0.756 0.815 0.852 0.593 CB 1.474 28 residues pruned to eliminate duplicates Z: 12 14.431 1.675 0.469 0.846 1.000 0.818 CB 1.314 Z: 14 19.361 1.785 0.427 0.901 1.000 0.923 CA 1.505 14 residues pruned to eliminate duplicates Z: 24 34.363 1.958 1.044 0.881 0.913 0.565 CB 1.419 24 residues pruned to eliminate duplicates Z: 16 15.973 1.763 0.456 0.860 1.000 0.667 CB 1.182 16 residues pruned to eliminate duplicates Z: 44 36.249 1.967 0.935 0.875 0.791 0.442 CB 1.336 67 residues pruned to eliminate duplicates Z: 23 30.902 2.032 0.772 0.899 0.864 0.636 CB 1.515 23 residues pruned to eliminate duplicates Z: 15 13.383 1.770 0.269 0.918 1.000 1.000 CB 1.123 15 residues pruned to eliminate duplicates Z: 20 37.615 2.093 1.070 0.907 0.947 0.842 CB 1.494 Z: 16 33.435 2.025 0.853 0.905 1.000 0.800 CB 1.638 16 residues pruned to eliminate duplicates Z: 16 26.552 1.843 0.991 0.848 0.933 0.867 CB 1.484 16 residues pruned to eliminate duplicates Z: 10 13.267 1.836 0.384 0.805 1.000 0.778 CB 1.333 10 residues pruned to eliminate duplicates Z: 22 42.151 2.157 1.105 0.899 1.000 0.810 CB 1.448 22 residues pruned to eliminate duplicates Z: 14 14.646 1.816 0.473 0.821 0.923 0.846 CB 1.245 11 residues pruned to eliminate duplicates Z: 9 10.737 1.808 0.242 0.786 1.000 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 10 8.853 1.660 0.743 0.881 0.889 0.778 CB 0.831 10 residues pruned to eliminate duplicates Z: 22 39.225 2.142 1.149 0.892 0.905 0.810 CB 1.477 22 residues pruned to eliminate duplicates 6 1.009 1.787 1.133 0.717 0.600 0.600 CB 0.162 ? Z: 11 13.459 1.928 1.151 0.862 0.800 0.300 CB 0.942 11 residues pruned to eliminate duplicates Z: 13 9.604 1.791 0.369 0.873 0.833 0.667 CB 0.989 7 residues pruned to eliminate duplicates Z: 13 18.083 1.854 0.382 0.899 1.000 0.917 CB 1.457 13 residues pruned to eliminate duplicates Z: 18 17.675 1.933 0.515 0.745 0.882 0.471 CB 1.332 15 residues pruned to eliminate duplicates Z: 25 37.347 2.005 0.806 0.923 1.000 0.833 CB 1.480 25 residues pruned to eliminate duplicates Z: 16 19.960 1.865 0.869 0.916 1.000 0.867 CB 1.044 16 residues pruned to eliminate duplicates Z: 10 19.210 1.849 0.649 0.859 1.000 0.889 CA 1.546 10 residues pruned to eliminate duplicates Z: 8 11.011 1.718 0.250 0.845 1.000 1.000 CB 1.441 8 residues pruned to eliminate duplicates Z: 15 20.583 1.715 0.732 0.882 1.000 0.500 CB 1.339 15 residues pruned to eliminate duplicates Z: 23 27.496 1.888 0.841 0.822 0.864 0.636 CB 1.476 22 residues pruned to eliminate duplicates Z: 11 12.256 1.705 0.325 0.813 1.000 0.800 CB 1.306 11 residues pruned to eliminate duplicates Z: 25 23.221 1.924 0.883 0.840 0.875 0.542 CB 1.116 25 residues pruned to eliminate duplicates Z: 6 4.929 1.629 0.840 0.403 0.600 0.600 CB 1.358 Z: 74 19.855 1.802 0.386 0.498 0.836 0.479 CB 1.116 40 residues pruned to eliminate duplicates Z: 9 5.980 1.717 0.105 0.413 1.000 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 25 28.279 1.947 1.108 0.911 0.833 0.458 CB 1.196 25 residues pruned to eliminate duplicates Z: 21 31.520 1.875 0.946 0.921 1.000 0.650 CB 1.360 21 residues pruned to eliminate duplicates Z: 7 13.011 1.711 0.803 0.823 1.000 0.833 O 1.302 7 residues pruned to eliminate duplicates Z: 19 11.380 1.877 0.202 0.533 0.833 0.556 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 26.705 1.990 0.956 0.805 0.895 0.421 CB 1.348 20 residues pruned to eliminate duplicates Z: 17 13.246 1.903 0.112 0.749 0.938 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 13 20.253 2.030 0.999 0.930 0.917 0.917 CB 1.099 13 residues pruned to eliminate duplicates Z: 15 14.124 1.807 0.252 0.857 0.929 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 25 23.333 1.928 0.704 0.685 0.833 0.542 CB 1.468 24 residues pruned to eliminate duplicates Z: 15 13.574 1.778 0.263 0.870 1.000 0.786 CB 1.180 15 residues pruned to eliminate duplicates Z: 39 22.044 1.914 0.498 0.610 0.921 0.711 CB 1.220 40 residues pruned to eliminate duplicates Z: 11 7.864 1.768 0.088 0.556 1.000 0.600 O 1.224 9 residues pruned to eliminate duplicates Z: 12 8.938 1.743 0.298 0.489 1.000 0.636 CB 1.205 12 residues pruned to eliminate duplicates Z: 14 16.324 1.828 0.538 0.907 1.000 0.769 CB 1.144 14 residues pruned to eliminate duplicates Z: 25 25.650 1.972 1.004 0.692 0.917 0.792 CB 1.213 25 residues pruned to eliminate duplicates Z: 10 10.415 1.768 0.815 0.558 0.889 0.778 CB 1.151 10 residues pruned to eliminate duplicates Z: 18 11.006 1.563 0.531 0.583 0.824 0.588 CB 1.251 18 residues pruned to eliminate duplicates Z: 11 3.998 1.469 0.480 0.275 0.900 0.300 CB 0.833 Z: 20 18.261 1.967 0.507 0.565 0.895 0.684 CB 1.484 30 residues pruned to eliminate duplicates Z: 13 14.133 1.946 0.519 0.867 0.833 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 18 13.865 1.596 0.700 0.800 0.824 0.706 CB 1.158 17 residues pruned to eliminate duplicates Z: 11 8.174 1.636 0.477 0.869 0.800 0.600 CB 0.976 11 residues pruned to eliminate duplicates Z: 21 43.577 2.071 1.047 0.932 0.950 0.800 CB 1.690 20 residues pruned to eliminate duplicates Z: 13 18.473 1.973 0.684 0.906 0.917 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 44 20.304 1.782 0.551 0.549 0.884 0.558 CB 1.207 42 residues pruned to eliminate duplicates Z: 17 17.063 1.925 0.340 0.725 0.938 0.625 CB 1.440 17 residues pruned to eliminate duplicates Z: 8 3.356 1.595 0.472 0.345 0.571 0.286 CB 1.120 Z: 8 8.611 1.850 0.561 0.400 0.857 0.714 N 1.461 8 residues pruned to eliminate duplicates Z: 11 7.851 1.850 0.605 0.662 0.800 0.800 CB 0.899 11 residues pruned to eliminate duplicates Z: 7 6.236 1.491 0.563 0.828 1.000 0.833 CB 0.822 7 residues pruned to eliminate duplicates Z: 10 11.882 1.812 0.277 0.766 1.000 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 6 2.106 1.261 0.958 0.275 0.800 0.400 CB 0.615 Z: 20 14.670 1.782 0.492 0.577 0.895 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 15 7.681 1.661 0.563 0.452 0.714 0.500 CB 1.163 15 residues pruned to eliminate duplicates Z: 6 9.500 1.689 0.488 0.758 1.000 0.800 CB 1.343 Z: 6 2.961 1.376 0.115 0.359 0.800 0.600 O 1.255 Z: 9 5.362 1.709 0.215 0.396 0.750 0.500 N 1.359 9 residues pruned to eliminate duplicates Z: 38 20.442 1.836 0.451 0.636 0.892 0.486 CB 1.245 39 residues pruned to eliminate duplicates Z: 9 8.995 1.693 0.433 0.855 1.000 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 13 19.589 2.025 0.538 0.889 0.917 0.917 CB 1.426 13 residues pruned to eliminate duplicates Z: 9 6.719 1.741 0.449 0.562 0.750 0.500 N 1.181 9 residues pruned to eliminate duplicates Z: 9 9.751 1.704 0.518 0.871 0.875 0.500 CB 1.111 9 residues pruned to eliminate duplicates Z: 19 11.091 1.686 0.650 0.556 0.889 0.667 CB 1.001 17 residues pruned to eliminate duplicates Z: 13 3.897 1.384 0.521 0.220 0.667 0.250 N 1.114 Z: 15 19.452 1.795 0.546 0.897 1.000 0.643 CB 1.341 15 residues pruned to eliminate duplicates Z: 6 7.464 1.599 0.502 0.656 1.000 0.600 CA 1.202 6 residues pruned to eliminate duplicates Z: 13 8.623 1.500 0.644 0.843 0.750 0.250 CB 1.002 13 residues pruned to eliminate duplicates Z: 30 36.014 2.040 0.901 0.874 0.862 0.621 CB 1.456 30 residues pruned to eliminate duplicates Z: 6 5.815 1.666 0.453 0.421 1.000 0.400 CB 1.167 Z: 13 15.926 1.716 0.748 0.830 0.917 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 7 3.439 1.541 0.732 0.861 0.833 0.667 CB 0.464 Z: 10 10.857 1.719 0.294 0.870 1.000 1.000 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 2.815 1.422 0.768 0.417 0.600 0.400 CB 0.910 Z: 13 18.706 1.931 0.759 0.920 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 20.852 2.034 0.556 0.917 1.000 1.000 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 25.603 2.062 0.786 0.928 1.000 0.917 CB 1.405 13 residues pruned to eliminate duplicates Z: 13 23.944 2.050 1.051 0.924 1.000 0.833 CB 1.155 13 residues pruned to eliminate duplicates Z: 15 18.940 1.866 0.661 0.894 1.000 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 13 26.420 2.063 0.963 0.922 1.000 0.917 CB 1.324 13 residues pruned to eliminate duplicates Z: 14 22.126 1.995 0.637 0.917 1.000 0.846 CB 1.327 14 residues pruned to eliminate duplicates Z: 12 19.105 1.991 0.792 0.789 0.818 0.727 CB 1.531 12 residues pruned to eliminate duplicates Z: 15 24.081 2.031 0.962 0.905 0.929 0.714 CB 1.238 14 residues pruned to eliminate duplicates Z: 13 25.114 2.054 0.941 0.896 1.000 0.917 CB 1.303 13 residues pruned to eliminate duplicates Z: 14 23.836 1.943 1.038 0.850 1.000 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 16 19.767 1.925 0.780 0.781 0.933 0.667 CB 1.245 15 residues pruned to eliminate duplicates Z: 12 27.773 2.122 0.921 0.924 1.000 0.909 CB 1.442 12 residues pruned to eliminate duplicates Z: 30 18.094 1.819 0.373 0.603 0.862 0.414 CB 1.414 26 residues pruned to eliminate duplicates Z: 11 15.558 1.739 0.496 0.849 1.000 0.700 CB 1.403 11 residues pruned to eliminate duplicates Z: 10 9.771 1.733 0.370 0.638 0.889 0.556 O 1.356 10 residues pruned to eliminate duplicates Z: 26 20.521 1.814 0.598 0.590 0.880 0.600 CB 1.477 31 residues pruned to eliminate duplicates Z: 11 10.081 1.768 0.210 0.692 1.000 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 31 18.425 1.844 0.508 0.625 0.867 0.500 CB 1.241 31 residues pruned to eliminate duplicates Z: 13 13.551 1.828 0.362 0.667 1.000 0.167 CB 1.346 13 residues pruned to eliminate duplicates Z: 11 13.811 1.879 0.321 0.771 1.000 0.500 CB 1.384 12 residues pruned to eliminate duplicates Z: 6 6.116 1.558 0.026 0.814 1.000 0.800 CA 1.303 6 residues pruned to eliminate duplicates Z: 6 5.870 1.557 0.009 0.746 1.000 1.000 O 1.341 6 residues pruned to eliminate duplicates Z: 8 4.979 1.613 0.267 0.427 0.857 0.714 CB 1.158 8 residues pruned to eliminate duplicates Z: 22 20.207 1.955 0.465 0.697 0.905 0.619 CB 1.421 22 residues pruned to eliminate duplicates Z: 21 24.507 1.983 0.557 0.737 0.950 0.750 CB 1.511 21 residues pruned to eliminate duplicates Z: 19 25.375 2.062 0.636 0.713 0.944 0.611 CB 1.547 18 residues pruned to eliminate duplicates Z: 13 19.623 2.081 0.427 0.830 0.917 0.833 CB 1.564 13 residues pruned to eliminate duplicates Z: 21 22.350 1.932 0.596 0.674 0.950 0.700 CB 1.453 21 residues pruned to eliminate duplicates Z: 21 22.392 1.965 0.627 0.654 0.950 0.450 CB 1.429 21 residues pruned to eliminate duplicates Z: 23 22.227 1.886 0.527 0.694 0.955 0.727 CB 1.443 23 residues pruned to eliminate duplicates Z: 22 26.907 1.888 0.670 0.702 1.000 0.714 CB 1.549 22 residues pruned to eliminate duplicates Z: 22 22.347 1.925 0.603 0.697 0.905 0.667 CB 1.459 22 residues pruned to eliminate duplicates Z: 20 25.041 2.017 0.599 0.735 0.947 0.737 CB 1.521 20 residues pruned to eliminate duplicates Z: 22 23.006 1.984 0.525 0.699 0.905 0.667 CB 1.529 22 residues pruned to eliminate duplicates Z: 19 24.381 2.017 0.605 0.764 0.944 0.611 CB 1.487 19 residues pruned to eliminate duplicates Z: 15 25.113 2.045 0.748 0.832 0.929 0.714 CB 1.518 15 residues pruned to eliminate duplicates Z: 15 23.620 2.073 0.680 0.859 0.857 0.571 CB 1.557 15 residues pruned to eliminate duplicates Z: 7 2.548 1.291 0.155 0.306 0.833 0.333 CA 1.040 7 residues pruned to eliminate duplicates Z: 18 17.858 1.924 0.317 0.755 0.941 0.824 CB 1.447 18 residues pruned to eliminate duplicates Z: 13 13.912 1.954 0.259 0.794 1.000 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 18 16.109 1.930 0.228 0.739 0.882 0.706 CB 1.507 18 residues pruned to eliminate duplicates Z: 15 15.596 1.941 0.334 0.796 0.929 0.786 CB 1.337 15 residues pruned to eliminate duplicates Z: 17 16.389 1.969 0.225 0.767 0.938 0.875 CB 1.430 17 residues pruned to eliminate duplicates Z: 17 16.201 1.944 0.409 0.696 0.875 0.750 CB 1.413 17 residues pruned to eliminate duplicates Z: 48 27.523 1.892 0.455 0.668 0.915 0.638 CB 1.365 48 residues pruned to eliminate duplicates Z: 13 17.771 1.955 0.608 0.780 0.917 0.750 CB 1.392 13 residues pruned to eliminate duplicates Z: 17 15.060 1.919 0.350 0.677 0.875 0.438 CB 1.411 17 residues pruned to eliminate duplicates Z: 17 14.223 1.947 0.244 0.722 0.875 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 19 17.454 1.883 0.412 0.672 0.944 0.611 CB 1.398 19 residues pruned to eliminate duplicates Z: 17 20.372 1.995 0.445 0.748 1.000 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 16 19.681 1.970 0.460 0.747 1.000 0.800 CB 1.417 16 residues pruned to eliminate duplicates Z: 17 21.738 1.971 0.558 0.790 1.000 0.625 CB 1.371 17 residues pruned to eliminate duplicates Z: 17 7.321 1.783 0.058 0.464 0.812 0.250 CB 1.239 17 residues pruned to eliminate duplicates Z: 24 6.757 1.592 0.319 0.255 0.826 0.348 CB 1.075 24 residues pruned to eliminate duplicates Z: 45 22.370 1.875 0.284 0.638 0.886 0.659 CB 1.388 45 residues pruned to eliminate duplicates Z: 53 21.927 1.883 0.359 0.554 0.904 0.635 CB 1.248 53 residues pruned to eliminate duplicates Z: 47 19.798 1.791 0.445 0.556 0.826 0.565 CB 1.293 47 residues pruned to eliminate duplicates Z: 39 23.692 1.919 0.516 0.617 0.947 0.658 CB 1.248 39 residues pruned to eliminate duplicates Z: 31 17.211 1.842 0.339 0.629 0.867 0.667 CB 1.302 31 residues pruned to eliminate duplicates Z: 38 19.482 1.839 0.515 0.602 0.892 0.622 CB 1.170 38 residues pruned to eliminate duplicates Z: 56 24.959 1.913 0.461 0.557 0.909 0.582 CB 1.253 56 residues pruned to eliminate duplicates Z: 31 21.624 1.836 0.561 0.653 0.900 0.733 CB 1.327 31 residues pruned to eliminate duplicates Z: 35 20.184 1.821 0.595 0.557 0.882 0.559 CB 1.278 35 residues pruned to eliminate duplicates Z: 44 23.855 1.890 0.327 0.662 0.930 0.651 CB 1.342 44 residues pruned to eliminate duplicates Z: 31 18.196 1.821 0.537 0.573 0.900 0.567 CB 1.229 31 residues pruned to eliminate duplicates Z: 37 22.055 1.874 0.495 0.607 0.917 0.583 CB 1.293 37 residues pruned to eliminate duplicates Z: 53 21.372 1.818 0.494 0.496 0.904 0.635 CB 1.212 53 residues pruned to eliminate duplicates Z: 31 21.091 1.843 0.556 0.652 0.900 0.733 CB 1.295 31 residues pruned to eliminate duplicates Z: 29 18.628 1.850 0.545 0.608 0.893 0.679 CB 1.245 29 residues pruned to eliminate duplicates Z: 39 18.281 1.809 0.460 0.525 0.868 0.368 CB 1.261 39 residues pruned to eliminate duplicates Z: 31 22.870 1.861 0.544 0.678 0.933 0.667 CB 1.321 31 residues pruned to eliminate duplicates Z: 30 24.269 1.917 0.600 0.704 0.931 0.586 CB 1.310 30 residues pruned to eliminate duplicates Z: 36 22.216 1.889 0.519 0.643 0.914 0.686 CB 1.251 36 residues pruned to eliminate duplicates Z: 29 21.949 1.849 0.712 0.624 0.929 0.536 CB 1.255 29 residues pruned to eliminate duplicates Z: 33 21.092 1.827 0.567 0.602 0.906 0.500 CB 1.303 33 residues pruned to eliminate duplicates Z: 32 19.668 1.841 0.600 0.631 0.871 0.484 CB 1.218 32 residues pruned to eliminate duplicates Z: 32 22.162 1.852 0.614 0.636 0.871 0.613 CB 1.346 32 residues pruned to eliminate duplicates Z: 56 21.121 1.848 0.494 0.489 0.873 0.582 CB 1.195 56 residues pruned to eliminate duplicates Z: 26 18.717 1.844 0.562 0.611 0.800 0.640 CB 1.462 26 residues pruned to eliminate duplicates Z: 43 20.832 1.872 0.499 0.523 0.881 0.548 CB 1.270 43 residues pruned to eliminate duplicates Z: 37 21.984 1.856 0.599 0.573 0.944 0.556 CB 1.218 37 residues pruned to eliminate duplicates Z: 51 24.641 1.865 0.514 0.576 0.880 0.620 CB 1.304 51 residues pruned to eliminate duplicates Z: 31 20.372 1.905 0.441 0.626 0.933 0.567 CB 1.290 31 residues pruned to eliminate duplicates Z: 68 20.479 1.834 0.365 0.484 0.851 0.493 CB 1.194 68 residues pruned to eliminate duplicates Z: 35 16.916 1.783 0.487 0.541 0.912 0.588 CB 1.153 35 residues pruned to eliminate duplicates Z: 41 10.490 1.762 0.207 0.346 0.825 0.600 CB 1.118 41 residues pruned to eliminate duplicates Z: 70 24.658 1.883 0.427 0.531 0.899 0.493 CB 1.192 70 residues pruned to eliminate duplicates Z: 48 21.956 1.886 0.556 0.547 0.915 0.660 CB 1.139 48 residues pruned to eliminate duplicates Z: 62 25.521 1.886 0.526 0.560 0.869 0.557 CB 1.233 62 residues pruned to eliminate duplicates Z: 18 8.868 1.893 0.401 0.352 0.824 0.588 CB 1.156 18 residues pruned to eliminate duplicates Z: 50 17.813 1.844 0.414 0.464 0.878 0.551 CB 1.153 50 residues pruned to eliminate duplicates Z: 53 23.389 1.892 0.477 0.557 0.942 0.500 CB 1.165 53 residues pruned to eliminate duplicates Z: 50 22.328 1.862 0.549 0.563 0.898 0.531 CB 1.159 50 residues pruned to eliminate duplicates Z: 41 11.970 1.803 0.189 0.366 0.875 0.450 CB 1.165 41 residues pruned to eliminate duplicates Z: 61 26.200 1.886 0.404 0.577 0.917 0.517 CB 1.293 61 residues pruned to eliminate duplicates Z: 40 18.707 1.796 0.495 0.484 0.923 0.513 CB 1.228 40 residues pruned to eliminate duplicates Z: 51 16.971 1.766 0.472 0.463 0.860 0.420 CB 1.115 51 residues pruned to eliminate duplicates Z: 66 22.193 1.862 0.361 0.552 0.862 0.523 CB 1.199 66 residues pruned to eliminate duplicates Z: 10 4.219 1.851 0.228 0.447 0.778 0.556 CB 0.840 10 residues pruned to eliminate duplicates Z: 27 8.872 1.819 0.270 0.370 0.846 0.462 CB 1.023 27 residues pruned to eliminate duplicates Z: 10 5.247 1.802 0.241 0.452 0.889 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 23 7.638 1.872 0.269 0.335 0.864 0.409 CB 0.951 23 residues pruned to eliminate duplicates Z: 6 4.155 1.896 0.226 0.448 0.800 0.400 CB 1.054 6 residues pruned to eliminate duplicates Z: 37 13.931 1.874 0.366 0.378 0.833 0.417 CB 1.240 37 residues pruned to eliminate duplicates Z: 33 7.663 1.734 0.263 0.292 0.750 0.406 CB 1.042 33 residues pruned to eliminate duplicates Z: 16 4.866 1.698 0.258 0.291 0.867 0.400 CB 0.858 16 residues pruned to eliminate duplicates Z: 44 26.974 1.968 0.320 0.667 0.930 0.698 CB 1.459 44 residues pruned to eliminate duplicates Z: 45 27.258 1.987 0.383 0.622 0.932 0.591 CB 1.430 45 residues pruned to eliminate duplicates Z: 38 25.780 1.980 0.413 0.659 0.892 0.595 CB 1.465 38 residues pruned to eliminate duplicates Z: 50 16.281 1.852 0.343 0.458 0.857 0.510 CB 1.138 50 residues pruned to eliminate duplicates Z: 15 5.545 1.688 0.326 0.295 0.786 0.357 CB 1.061 15 residues pruned to eliminate duplicates Z: 74 25.196 1.876 0.521 0.495 0.849 0.562 CB 1.224 74 residues pruned to eliminate duplicates Z: 46 24.857 1.963 0.358 0.637 0.911 0.711 CB 1.342 46 residues pruned to eliminate duplicates Z: 45 12.610 1.840 0.255 0.391 0.864 0.568 CB 1.070 45 residues pruned to eliminate duplicates Z: 14 15.568 1.992 0.506 0.577 0.923 0.538 CB 1.448 14 residues pruned to eliminate duplicates Z: 15 18.251 2.069 0.378 0.647 1.000 0.786 CB 1.491 15 residues pruned to eliminate duplicates Z: 34 29.521 2.050 0.394 0.722 0.909 0.758 CB 1.619 34 residues pruned to eliminate duplicates Z: 32 27.245 2.027 0.309 0.773 0.935 0.871 CB 1.549 32 residues pruned to eliminate duplicates Z: 19 21.374 2.012 0.477 0.655 0.944 0.667 CB 1.555 19 residues pruned to eliminate duplicates Z: 30 37.124 2.121 0.509 0.799 0.966 0.793 CB 1.717 30 residues pruned to eliminate duplicates Z: 33 35.292 2.077 0.590 0.740 0.938 0.781 CB 1.625 33 residues pruned to eliminate duplicates Z: 31 37.800 2.107 0.525 0.779 0.967 0.800 CB 1.737 31 residues pruned to eliminate duplicates Z: 37 33.766 2.004 0.533 0.689 0.944 0.750 CB 1.630 37 residues pruned to eliminate duplicates Z: 22 25.259 1.981 0.708 0.612 0.952 0.619 CB 1.538 22 residues pruned to eliminate duplicates Z: 32 39.086 2.077 0.730 0.762 0.968 0.742 CB 1.599 32 residues pruned to eliminate duplicates Z: 22 27.685 2.000 0.794 0.625 0.952 0.810 CB 1.571 22 residues pruned to eliminate duplicates Z: 31 40.501 2.098 0.798 0.777 0.967 0.767 CB 1.588 31 residues pruned to eliminate duplicates Z: 31 39.018 2.081 0.697 0.788 0.967 0.733 CB 1.620 31 residues pruned to eliminate duplicates Z: 27 23.409 1.882 0.705 0.551 0.923 0.692 CB 1.475 27 residues pruned to eliminate duplicates Z: 40 33.899 1.980 0.657 0.646 0.949 0.795 CB 1.522 40 residues pruned to eliminate duplicates Z: 31 23.604 1.848 0.627 0.516 0.933 0.533 CB 1.512 31 residues pruned to eliminate duplicates Z: 31 40.350 2.092 0.709 0.777 1.000 0.800 CB 1.613 31 residues pruned to eliminate duplicates Z: 22 43.616 2.111 0.938 0.861 1.000 0.857 CB 1.709 22 residues pruned to eliminate duplicates Z: 38 33.823 2.029 0.662 0.667 0.946 0.730 CB 1.493 38 residues pruned to eliminate duplicates Z: 34 39.825 2.066 0.743 0.760 0.939 0.879 CB 1.626 34 residues pruned to eliminate duplicates Z: 35 38.071 2.036 0.810 0.726 0.941 0.647 CB 1.535 34 residues pruned to eliminate duplicates Z: 22 41.645 2.065 0.884 0.929 1.000 0.762 CB 1.634 22 residues pruned to eliminate duplicates Z: 36 37.750 2.050 0.785 0.730 0.943 0.743 CB 1.503 36 residues pruned to eliminate duplicates Z: 35 39.638 2.015 0.927 0.739 0.941 0.676 CB 1.502 35 residues pruned to eliminate duplicates Z: 43 46.505 2.020 0.878 0.797 0.952 0.738 CB 1.531 43 residues pruned to eliminate duplicates Z: 31 42.173 2.091 0.810 0.823 0.933 0.800 CB 1.648 31 residues pruned to eliminate duplicates Z: 18 18.046 1.928 0.783 0.704 0.824 0.588 CB 1.285 20 residues pruned to eliminate duplicates Z: 13 15.817 1.832 0.563 0.832 0.917 0.667 CB 1.307 13 residues pruned to eliminate duplicates Z: 18 15.387 1.935 0.459 0.683 0.882 0.529 CB 1.267 18 residues pruned to eliminate duplicates Z: 10 11.857 1.679 0.767 0.899 1.000 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 16 18.769 1.821 0.576 0.789 1.000 0.800 CB 1.310 16 residues pruned to eliminate duplicates Z: 22 16.009 1.833 0.390 0.643 0.952 0.619 CB 1.259 22 residues pruned to eliminate duplicates Z: 28 18.000 1.857 0.460 0.597 0.926 0.741 CB 1.258 28 residues pruned to eliminate duplicates Z: 34 20.793 1.819 0.689 0.579 0.879 0.636 CB 1.243 41 residues pruned to eliminate duplicates Z: 16 16.126 1.800 0.498 0.869 1.000 0.667 CB 1.128 16 residues pruned to eliminate duplicates Z: 22 15.971 1.839 0.439 0.636 0.952 0.476 CB 1.216 22 residues pruned to eliminate duplicates Z: 52 37.870 1.957 0.661 0.678 0.961 0.725 CB 1.442 51 residues pruned to eliminate duplicates Z: 18 18.522 1.789 0.826 0.748 0.941 0.412 CB 1.171 18 residues pruned to eliminate duplicates Z: 28 17.599 1.880 0.578 0.581 0.889 0.593 CB 1.188 28 residues pruned to eliminate duplicates Z: 16 13.917 1.622 0.501 0.659 0.933 0.733 O 1.364 16 residues pruned to eliminate duplicates Z: 34 19.981 1.825 0.809 0.538 0.818 0.545 CB 1.241 34 residues pruned to eliminate duplicates Z: 27 19.579 1.870 0.686 0.576 0.923 0.577 CB 1.225 28 residues pruned to eliminate duplicates Z: 6 3.460 1.180 0.858 0.332 1.000 0.400 CA 0.848 6 residues pruned to eliminate duplicates Z: 10 8.152 1.782 0.296 0.461 0.889 0.667 N 1.377 10 residues pruned to eliminate duplicates Z: 14 8.247 1.777 0.391 0.348 0.846 0.692 CB 1.290 14 residues pruned to eliminate duplicates Z: 24 25.275 2.000 0.469 0.680 0.957 0.739 CB 1.589 24 residues pruned to eliminate duplicates Z: 23 17.069 1.912 0.524 0.549 0.864 0.500 CB 1.378 23 residues pruned to eliminate duplicates Z: 51 48.621 2.088 0.790 0.764 0.920 0.720 CB 1.582 51 residues pruned to eliminate duplicates Z: 25 25.541 1.835 0.622 0.791 0.958 0.625 CB 1.416 25 residues pruned to eliminate duplicates Z: 16 22.147 2.042 0.433 0.847 0.933 0.800 CB 1.554 16 residues pruned to eliminate duplicates Z: 19 23.568 1.905 0.918 0.691 0.944 0.556 CB 1.352 32 residues pruned to eliminate duplicates Z: 26 25.259 1.959 0.590 0.656 0.920 0.720 CB 1.525 26 residues pruned to eliminate duplicates Z: 44 28.115 1.834 0.829 0.637 0.884 0.512 CB 1.273 44 residues pruned to eliminate duplicates Z: 18 14.202 1.850 0.907 0.626 0.882 0.529 CB 0.982 18 residues pruned to eliminate duplicates Z: 40 47.994 2.151 0.725 0.856 1.000 0.846 CB 1.527 40 residues pruned to eliminate duplicates Z: 51 56.526 2.126 0.965 0.791 0.920 0.760 CB 1.612 51 residues pruned to eliminate duplicates Z: 44 50.335 2.114 0.791 0.843 1.000 0.791 CB 1.510 44 residues pruned to eliminate duplicates Z: 46 50.673 2.080 0.939 0.815 0.978 0.711 CB 1.457 46 residues pruned to eliminate duplicates Z: 44 57.993 2.142 1.043 0.846 0.953 0.674 CB 1.575 44 residues pruned to eliminate duplicates Z: 24 26.409 1.942 0.886 0.913 0.870 0.522 CB 1.224 24 residues pruned to eliminate duplicates Z: 24 30.563 1.959 0.999 0.741 0.913 0.522 CB 1.436 24 residues pruned to eliminate duplicates Z: 49 45.696 2.055 0.792 0.779 0.938 0.667 CB 1.493 49 residues pruned to eliminate duplicates Z: 44 54.719 2.098 1.012 0.819 0.953 0.791 CB 1.572 44 residues pruned to eliminate duplicates Z: 45 47.042 1.988 0.745 0.899 0.977 0.682 CB 1.496 45 residues pruned to eliminate duplicates Z: 51 51.858 2.100 0.821 0.765 0.940 0.680 CB 1.612 51 residues pruned to eliminate duplicates Z: 51 51.829 2.118 0.831 0.781 0.940 0.700 CB 1.570 51 residues pruned to eliminate duplicates Z: 44 53.214 2.125 0.940 0.852 0.953 0.698 CB 1.527 44 residues pruned to eliminate duplicates Z: 27 40.017 2.125 0.935 0.809 1.000 0.808 CB 1.458 27 residues pruned to eliminate duplicates Z: 44 54.834 2.101 1.046 0.830 0.977 0.791 CB 1.498 44 residues pruned to eliminate duplicates Z: 41 55.301 2.149 0.961 0.858 0.975 0.825 CB 1.567 41 residues pruned to eliminate duplicates Z: 42 56.830 2.167 1.032 0.864 0.951 0.756 CB 1.553 42 residues pruned to eliminate duplicates Z: 40 51.965 2.145 1.066 0.842 0.923 0.692 CB 1.516 40 residues pruned to eliminate duplicates Z: 22 37.157 2.148 1.008 0.923 0.905 0.810 CB 1.460 22 residues pruned to eliminate duplicates Z: 41 55.803 2.111 1.153 0.827 0.950 0.775 CB 1.539 41 residues pruned to eliminate duplicates Z: 33 41.231 2.005 1.058 0.840 0.969 0.594 CB 1.360 33 residues pruned to eliminate duplicates Z: 41 51.767 2.124 1.154 0.846 0.950 0.650 CB 1.399 41 residues pruned to eliminate duplicates Z: 28 45.341 2.109 1.152 0.789 1.000 0.852 CB 1.492 28 residues pruned to eliminate duplicates Z: 43 57.225 2.107 1.155 0.822 0.976 0.667 CB 1.507 43 residues pruned to eliminate duplicates Z: 51 50.851 2.094 0.964 0.802 0.960 0.720 CB 1.398 51 residues pruned to eliminate duplicates Z: 41 53.154 2.109 1.027 0.829 0.975 0.775 CB 1.517 41 residues pruned to eliminate duplicates Z: 53 57.702 2.071 1.029 0.790 0.981 0.615 CB 1.506 53 residues pruned to eliminate duplicates Z: 23 42.568 2.115 1.232 0.925 0.955 0.818 CB 1.414 23 residues pruned to eliminate duplicates Z: 44 56.828 2.124 1.186 0.850 0.953 0.721 CB 1.450 44 residues pruned to eliminate duplicates Z: 42 65.459 2.177 1.195 0.851 0.976 0.707 CB 1.624 44 residues pruned to eliminate duplicates Z: 23 48.721 2.108 1.262 0.889 0.955 0.818 CB 1.644 21 residues pruned to eliminate duplicates Z: 21 41.758 2.101 1.362 0.914 0.950 0.350 CB 1.401 21 residues pruned to eliminate duplicates Z: 34 45.987 2.046 1.052 0.892 0.939 0.818 CB 1.458 141 residues pruned to eliminate duplicates Z: 29 37.228 2.053 0.939 0.822 0.893 0.679 CB 1.497 29 residues pruned to eliminate duplicates Z: 8 3.164 1.496 0.293 0.243 0.857 0.143 CB 0.970 Z: 6 2.392 1.481 0.100 0.399 1.000 0.600 CB 0.730 6 residues pruned to eliminate duplicates Z: 6 2.852 1.503 0.098 0.246 1.000 0.200 CB 1.036 6 residues pruned to eliminate duplicates Z: 7 3.501 1.429 0.283 0.582 0.667 0.500 CB 1.082 141 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 6 D: 15 E: 20 F: 72 G: 7 CC for partial structure against native data = 28.94 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.535, Connect. = 0.710 for dens.mod. cycle 1 = 0.306, Contrast = 0.626, Connect. = 0.747 for dens.mod. cycle 2 = 0.307, Contrast = 0.733, Connect. = 0.779 for dens.mod. cycle 3 = 0.307, Contrast = 0.741, Connect. = 0.782 for dens.mod. cycle 4 = 0.307, Contrast = 0.753, Connect. = 0.784 for dens.mod. cycle 5 = 0.307, Contrast = 0.753, Connect. = 0.786 for dens.mod. cycle 6 = 0.307, Contrast = 0.757, Connect. = 0.788 for dens.mod. cycle 7 = 0.307, Contrast = 0.756, Connect. = 0.789 for dens.mod. cycle 8 = 0.307, Contrast = 0.757, Connect. = 0.790 for dens.mod. cycle 9 = 0.307, Contrast = 0.756, Connect. = 0.790 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 0.716 0.766 0.765 0.758 0.736 0.689 0.653 0.693 0.659 0.512 0.835 0.906 0.921 0.917 0.897 0.850 0.798 0.853 0.830 0.646 N 1456 1451 1470 1437 1485 1462 1529 1339 1445 1443 Estimated mean FOM = 0.695 Pseudo-free CC = 70.10 % Best trace (cycle 2 with CC 45.18%) was saved as ./2eth-2.3-parrot-hancs/2eth-2.3-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.6 - FFTs and peak-searches 7.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 315.2 - Tripeptide search 2846.7 - Chain tracing 0.0 - NCS analysis 4.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:18:31 Total time: 3175.76 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 53.22 Used memory is bytes: 27115824