null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:55:19 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: ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.ins Phases from ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.phi Native data from ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.hkl Listing output to ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.lst Phases output to ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.phs Poly-Ala trace output to ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 32 2 1 Allowed origin shift code: 10 37256 Reflections read from file ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.phi 37256 Reflections read from file ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.hkl 37256 Unique data, highest resolution = 1.570 Angstroms Anisotropic scaling: intensities multiplied by 0.000019h^2 +0.000019k^2 +0.000002l^2 +0.000000kl +0.000000hl +0.000019hk 20 Reflections with d > 1.770 and 0 in range 1.770 > d > 1.570 added Density sharpening factor set to 1.39 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.644 ** -f missing ?? ** = 0.277, Contrast = 0.118, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.349, Connect. = 0.641 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.752 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.790, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.824, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.846, Connect. = 0.819 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.822 for dens.mod. cycle 8 = 0.300, Contrast = 0.866, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.870, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1127 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 47.846 2.242 0.631 0.950 1.000 0.897 CB 1.676 B: 30 54.423 2.268 0.884 0.962 1.000 0.897 CB 1.618 C: 13 36.932 2.339 0.831 0.925 1.000 0.917 CA 1.747 13 residues pruned to eliminate duplicates D: 30 49.617 2.258 0.642 0.961 1.000 0.897 CB 1.701 30 residues pruned to eliminate duplicates E: 30 47.487 2.251 0.723 0.936 0.966 0.862 CB 1.640 30 residues pruned to eliminate duplicates F: 29 46.647 2.272 0.526 0.959 1.000 0.929 CB 1.743 29 residues pruned to eliminate duplicates G: 28 62.089 2.364 1.103 0.954 0.963 0.741 CB 1.717 30 residues pruned to eliminate duplicates H: 17 40.432 2.462 1.206 0.884 0.938 0.875 CB 1.433 I: 29 46.321 2.317 0.629 0.945 0.964 0.929 CB 1.665 29 residues pruned to eliminate duplicates J: 28 61.726 2.297 1.126 0.954 1.000 0.778 CB 1.672 29 residues pruned to eliminate duplicates K: 29 55.003 2.285 0.898 0.962 1.000 0.893 CB 1.639 27 residues pruned to eliminate duplicates L: 25 40.194 2.316 0.481 0.892 0.958 0.750 CB 1.793 M: 23 51.661 2.370 0.747 0.920 1.000 0.864 CB 1.873 25 residues pruned to eliminate duplicates N: 29 57.518 2.291 0.888 0.954 1.000 0.821 CB 1.728 30 residues pruned to eliminate duplicates O: 16 37.696 2.386 0.663 0.918 0.933 0.733 CB 1.853 16 residues pruned to eliminate duplicates P: 25 37.730 2.223 0.559 0.885 0.958 0.667 CB 1.674 Q: 24 42.426 2.257 0.624 0.905 1.000 0.783 CB 1.718 25 residues pruned to eliminate duplicates R: 24 46.852 2.393 0.746 0.909 0.957 0.826 CB 1.735 24 residues pruned to eliminate duplicates S: 17 31.313 2.481 0.741 0.888 0.938 0.875 CB 1.393 17 residues pruned to eliminate duplicates T: 30 43.329 2.220 0.540 0.925 1.000 0.897 CB 1.651 30 residues pruned to eliminate duplicates U: 22 36.036 2.255 0.892 0.814 0.952 0.857 CB 1.473 V: 23 45.720 2.449 0.697 0.940 0.909 0.773 CB 1.792 23 residues pruned to eliminate duplicates W: 24 33.999 2.256 0.506 0.878 1.000 0.696 CB 1.514 24 residues pruned to eliminate duplicates X: 21 42.512 2.322 0.677 0.909 0.950 0.850 CB 1.824 21 residues pruned to eliminate duplicates Y: 30 52.998 2.258 0.734 0.930 1.000 0.828 CB 1.758 30 residues pruned to eliminate duplicates Z: 17 41.160 2.349 0.916 0.882 0.938 0.750 CB 1.765 17 residues pruned to eliminate duplicates Z: 30 55.218 2.240 0.908 0.952 1.000 0.897 CB 1.652 30 residues pruned to eliminate duplicates Z: 30 53.770 2.225 0.970 0.907 0.966 0.793 CB 1.677 30 residues pruned to eliminate duplicates Z: 17 35.906 2.451 0.867 0.889 1.000 0.875 CB 1.412 17 residues pruned to eliminate duplicates Z: 30 56.697 2.261 0.969 0.955 0.966 0.862 CB 1.683 30 residues pruned to eliminate duplicates Z: 24 46.739 2.432 0.745 0.909 0.913 0.739 CB 1.785 24 residues pruned to eliminate duplicates Z: 33 54.812 2.145 1.121 0.919 0.969 0.656 CB 1.549 33 residues pruned to eliminate duplicates Z: 30 49.059 2.206 0.749 0.938 1.000 0.862 CB 1.642 30 residues pruned to eliminate duplicates Z: 18 38.536 2.462 0.946 0.895 0.941 0.882 CB 1.485 22 residues pruned to eliminate duplicates Z: 23 45.446 2.377 0.702 0.884 1.000 0.682 CB 1.731 24 residues pruned to eliminate duplicates Z: 21 46.659 2.411 0.711 0.951 0.950 0.850 CB 1.835 21 residues pruned to eliminate duplicates Z: 21 47.715 2.438 0.729 0.906 0.950 0.750 CB 1.894 21 residues pruned to eliminate duplicates Z: 23 44.695 2.411 0.710 0.874 0.955 0.818 CB 1.761 23 residues pruned to eliminate duplicates Z: 30 43.297 2.227 0.483 0.952 1.000 0.931 CB 1.676 30 residues pruned to eliminate duplicates Z: 19 40.159 2.355 0.903 0.905 1.000 0.944 CB 1.503 19 residues pruned to eliminate duplicates Z: 19 32.348 2.319 0.786 0.907 1.000 0.944 CB 1.309 19 residues pruned to eliminate duplicates Z: 13 29.045 2.188 0.739 0.929 1.000 0.917 CB 1.542 Z: 25 40.523 2.383 0.446 0.892 0.958 0.750 CB 1.800 25 residues pruned to eliminate duplicates Z: 18 35.244 2.262 0.728 0.897 0.941 0.941 CB 1.662 17 residues pruned to eliminate duplicates Z: 19 40.759 2.344 0.870 0.879 1.000 0.778 CB 1.590 19 residues pruned to eliminate duplicates Z: 19 42.346 2.444 1.022 0.881 0.944 0.889 CB 1.548 18 residues pruned to eliminate duplicates Z: 17 47.961 2.516 1.339 0.917 1.000 0.875 CB 1.437 17 residues pruned to eliminate duplicates Z: 14 38.889 2.271 0.985 0.933 1.000 0.923 CB 1.670 Z: 21 45.616 2.445 0.639 0.916 0.950 0.900 CB 1.893 21 residues pruned to eliminate duplicates Z: 19 42.071 2.386 1.057 0.877 1.000 0.778 CB 1.467 19 residues pruned to eliminate duplicates Z: 17 35.621 2.491 0.782 0.914 1.000 0.875 CB 1.418 17 residues pruned to eliminate duplicates Z: 24 43.665 2.334 0.715 0.857 0.957 0.783 CB 1.752 24 residues pruned to eliminate duplicates Z: 18 46.608 2.428 1.261 0.913 0.941 0.824 CB 1.548 19 residues pruned to eliminate duplicates Z: 20 35.726 2.271 1.025 0.863 0.895 0.737 CB 1.462 20 residues pruned to eliminate duplicates Z: 18 39.943 2.489 0.844 0.900 1.000 0.941 CB 1.507 18 residues pruned to eliminate duplicates Z: 24 38.762 2.289 0.589 0.819 1.000 0.783 CB 1.686 24 residues pruned to eliminate duplicates Z: 29 52.834 2.322 0.878 0.941 0.964 0.821 CB 1.647 29 residues pruned to eliminate duplicates Z: 14 40.633 2.334 1.115 0.912 1.000 0.769 CB 1.617 14 residues pruned to eliminate duplicates Z: 30 53.414 2.226 0.897 0.962 1.000 0.931 CB 1.606 29 residues pruned to eliminate duplicates Z: 18 39.253 2.497 0.942 0.909 1.000 0.941 CB 1.394 18 residues pruned to eliminate duplicates Z: 23 41.095 2.398 0.578 0.880 0.955 0.773 CB 1.758 23 residues pruned to eliminate duplicates Z: 30 49.879 2.257 0.639 0.959 1.000 0.897 CB 1.716 30 residues pruned to eliminate duplicates Z: 15 40.851 2.160 1.504 0.862 1.000 0.571 CB 1.482 14 residues pruned to eliminate duplicates Z: 29 57.824 2.291 0.799 0.963 1.000 0.964 CB 1.812 29 residues pruned to eliminate duplicates Z: 24 44.070 2.334 0.827 0.891 0.913 0.783 CB 1.697 24 residues pruned to eliminate duplicates Z: 13 37.695 2.396 1.095 0.908 1.000 0.750 CB 1.540 13 residues pruned to eliminate duplicates Z: 23 40.635 2.328 0.552 0.884 1.000 0.773 CB 1.733 23 residues pruned to eliminate duplicates Z: 18 34.461 2.430 0.816 0.897 1.000 0.882 CB 1.356 18 residues pruned to eliminate duplicates Z: 15 37.676 2.177 1.321 0.914 1.000 0.929 CB 1.410 15 residues pruned to eliminate duplicates Z: 17 34.868 2.466 0.775 0.913 1.000 0.938 CB 1.409 17 residues pruned to eliminate duplicates Z: 30 58.731 2.264 0.934 0.950 1.000 0.828 CB 1.718 30 residues pruned to eliminate duplicates Z: 17 35.114 2.467 0.881 0.895 1.000 0.812 CB 1.356 17 residues pruned to eliminate duplicates Z: 29 60.277 2.276 0.971 0.953 1.000 0.893 CB 1.748 29 residues pruned to eliminate duplicates Z: 23 33.061 2.367 0.348 0.860 0.955 0.727 CB 1.702 23 residues pruned to eliminate duplicates Z: 25 54.342 2.345 0.960 0.929 0.958 0.708 CB 1.763 23 residues pruned to eliminate duplicates Z: 23 39.412 2.323 0.511 0.895 1.000 0.727 CB 1.715 23 residues pruned to eliminate duplicates Z: 23 50.407 2.450 0.834 0.930 0.955 0.864 CB 1.751 23 residues pruned to eliminate duplicates Z: 24 32.608 2.286 0.437 0.844 0.913 0.783 CB 1.686 24 residues pruned to eliminate duplicates Z: 29 54.620 2.251 0.867 0.938 1.000 0.786 CB 1.708 29 residues pruned to eliminate duplicates Z: 17 30.451 2.410 0.645 0.877 1.000 0.875 CB 1.394 17 residues pruned to eliminate duplicates Z: 15 36.782 2.179 1.268 0.868 0.929 0.500 CB 1.566 16 residues pruned to eliminate duplicates Z: 21 40.794 2.419 0.498 0.915 1.000 0.850 CB 1.779 21 residues pruned to eliminate duplicates Z: 17 29.336 2.449 0.480 0.897 1.000 0.875 CB 1.449 17 residues pruned to eliminate duplicates Z: 17 39.151 2.462 1.113 0.898 1.000 0.875 CB 1.346 17 residues pruned to eliminate duplicates Z: 24 44.748 2.398 0.525 0.922 0.957 0.783 CB 1.877 24 residues pruned to eliminate duplicates Z: 6 14.268 2.067 0.531 0.871 1.000 1.000 CA 1.471 Z: 30 40.948 2.207 0.464 0.950 1.000 0.966 CB 1.624 30 residues pruned to eliminate duplicates Z: 18 36.996 2.460 0.887 0.882 0.941 0.882 CB 1.486 18 residues pruned to eliminate duplicates Z: 28 60.949 2.321 1.019 0.960 1.000 0.926 CB 1.714 30 residues pruned to eliminate duplicates Z: 13 27.141 2.144 0.618 0.940 1.000 1.000 CB 1.568 13 residues pruned to eliminate duplicates Z: 30 43.728 2.246 0.446 0.952 1.000 1.000 CB 1.723 30 residues pruned to eliminate duplicates Z: 20 38.397 2.404 0.492 0.910 1.000 0.789 CB 1.742 20 residues pruned to eliminate duplicates Z: 25 32.719 2.290 0.351 0.861 0.917 0.750 CB 1.730 25 residues pruned to eliminate duplicates Z: 30 44.770 2.210 0.625 0.947 1.000 0.966 CB 1.600 30 residues pruned to eliminate duplicates Z: 17 38.453 2.434 0.918 0.889 1.000 0.750 CB 1.483 17 residues pruned to eliminate duplicates Z: 14 35.935 2.149 1.038 0.924 1.000 0.846 CB 1.598 13 residues pruned to eliminate duplicates Z: 29 52.595 2.276 0.869 0.957 1.000 0.893 CB 1.604 28 residues pruned to eliminate duplicates Z: 6 6.367 1.565 0.496 0.709 1.000 0.400 CA 1.006 Z: 21 54.067 2.433 1.038 0.955 0.950 0.800 CB 1.764 21 residues pruned to eliminate duplicates Z: 14 38.172 2.147 1.174 0.931 1.000 0.923 CB 1.585 14 residues pruned to eliminate duplicates Z: 21 30.697 2.262 1.059 0.629 0.900 0.550 CB 1.451 21 residues pruned to eliminate duplicates Z: 24 43.493 2.363 0.661 0.925 0.957 0.826 CB 1.696 24 residues pruned to eliminate duplicates Z: 20 54.245 2.467 1.059 0.928 0.947 0.579 CB 1.811 20 residues pruned to eliminate duplicates Z: 24 48.597 2.435 0.881 0.920 0.870 0.826 CB 1.791 24 residues pruned to eliminate duplicates Z: 14 45.377 2.254 1.463 0.940 1.000 0.692 CB 1.574 14 residues pruned to eliminate duplicates Z: 17 35.149 2.488 0.908 0.899 0.938 0.812 CB 1.411 17 residues pruned to eliminate duplicates Z: 29 61.658 2.270 1.132 0.956 1.000 0.786 CB 1.654 29 residues pruned to eliminate duplicates Z: 14 34.280 2.116 1.129 0.936 1.000 0.846 CB 1.469 14 residues pruned to eliminate duplicates Z: 18 33.917 2.430 0.926 0.862 0.882 0.824 CB 1.462 18 residues pruned to eliminate duplicates Z: 24 55.854 2.462 0.988 0.906 0.913 0.870 CB 1.853 25 residues pruned to eliminate duplicates Z: 24 36.955 2.259 0.433 0.899 0.957 0.826 CB 1.779 24 residues pruned to eliminate duplicates Z: 31 42.143 2.145 0.582 0.934 0.967 0.900 CB 1.635 31 residues pruned to eliminate duplicates Z: 24 25.958 2.124 0.303 0.850 0.957 0.696 CB 1.514 24 residues pruned to eliminate duplicates Z: 24 57.975 2.485 1.012 0.908 0.913 0.783 CB 1.882 24 residues pruned to eliminate duplicates Z: 30 59.158 2.213 1.056 0.943 0.966 0.724 CB 1.732 30 residues pruned to eliminate duplicates Z: 17 39.320 2.493 1.032 0.912 1.000 0.938 CB 1.374 17 residues pruned to eliminate duplicates Z: 23 33.117 2.339 0.358 0.882 0.955 0.909 CB 1.684 23 residues pruned to eliminate duplicates Z: 14 38.620 2.097 1.302 0.937 1.000 0.846 CB 1.545 14 residues pruned to eliminate duplicates Z: 31 51.180 2.188 1.002 0.928 0.967 0.800 CB 1.545 31 residues pruned to eliminate duplicates Z: 13 35.034 2.202 1.189 0.932 1.000 1.000 CB 1.465 13 residues pruned to eliminate duplicates Z: 14 37.096 2.140 1.161 0.932 1.000 1.000 CB 1.553 14 residues pruned to eliminate duplicates Z: 30 58.131 2.252 1.042 0.933 0.966 0.793 CB 1.696 30 residues pruned to eliminate duplicates Z: 28 62.099 2.317 1.009 0.953 1.000 1.000 CB 1.767 28 residues pruned to eliminate duplicates Z: 90 75.310 2.331 0.715 0.800 0.966 0.820 CB 1.590 85 residues pruned to eliminate duplicates Z: 25 39.551 2.375 0.450 0.862 0.958 0.833 CB 1.796 25 residues pruned to eliminate duplicates Z: 25 37.195 2.235 0.540 0.926 0.917 0.792 CB 1.688 25 residues pruned to eliminate duplicates Z: 29 64.808 2.277 1.214 0.951 1.000 0.821 CB 1.674 29 residues pruned to eliminate duplicates Z: 14 31.466 2.125 0.745 0.931 1.000 1.000 CB 1.644 14 residues pruned to eliminate duplicates Z: 21 14.819 2.153 0.222 0.524 0.900 0.600 CB 1.367 21 residues pruned to eliminate duplicates Z: 7 3.784 1.555 0.844 0.276 0.667 0.333 CA 1.042 Z: 14 30.630 2.122 0.953 0.915 0.923 0.923 CB 1.570 14 residues pruned to eliminate duplicates Z: 21 56.720 2.455 1.227 0.926 0.900 0.700 CB 1.807 21 residues pruned to eliminate duplicates Z: 13 34.057 2.169 1.224 0.929 1.000 0.750 CB 1.426 13 residues pruned to eliminate duplicates Z: 14 31.926 2.112 1.091 0.919 1.000 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 30 63.269 2.252 1.070 0.954 1.000 0.931 CB 1.734 29 residues pruned to eliminate duplicates Z: 21 49.941 2.370 1.151 0.934 0.900 0.500 CB 1.697 21 residues pruned to eliminate duplicates Z: 23 29.682 2.316 0.266 0.888 0.955 0.818 CB 1.629 23 residues pruned to eliminate duplicates Z: 23 45.869 2.408 0.822 0.897 0.955 0.818 CB 1.672 23 residues pruned to eliminate duplicates Z: 30 56.181 2.217 0.999 0.919 1.000 0.655 CB 1.658 30 residues pruned to eliminate duplicates Z: 22 39.807 2.362 0.476 0.924 1.000 0.952 CB 1.751 22 residues pruned to eliminate duplicates Z: 16 34.438 2.361 0.713 0.937 1.000 1.000 CB 1.530 16 residues pruned to eliminate duplicates Z: 29 65.102 2.283 1.220 0.943 1.000 0.500 CB 1.682 29 residues pruned to eliminate duplicates Z: 46 55.941 2.284 0.814 0.844 0.933 0.756 CB 1.605 46 residues pruned to eliminate duplicates Z: 21 48.260 2.356 0.950 0.952 0.950 0.500 CB 1.704 21 residues pruned to eliminate duplicates Z: 15 28.890 2.217 0.914 0.813 0.929 0.643 CB 1.493 15 residues pruned to eliminate duplicates Z: 18 34.489 2.349 0.940 0.885 0.941 0.824 CB 1.407 18 residues pruned to eliminate duplicates Z: 24 38.629 2.327 0.549 0.849 0.957 0.739 CB 1.732 24 residues pruned to eliminate duplicates Z: 23 38.347 2.312 0.522 0.907 0.955 0.818 CB 1.729 23 residues pruned to eliminate duplicates Z: 13 20.610 1.866 0.536 0.883 1.000 0.833 CB 1.501 13 residues pruned to eliminate duplicates Z: 30 68.692 2.267 1.224 0.959 1.000 0.966 CB 1.734 30 residues pruned to eliminate duplicates Z: 30 59.430 2.266 1.210 0.945 0.966 0.724 CB 1.579 30 residues pruned to eliminate duplicates Z: 75 66.440 2.331 0.970 0.700 0.919 0.581 CB 1.525 78 residues pruned to eliminate duplicates Z: 30 47.153 2.244 0.598 0.944 1.000 1.000 CB 1.691 30 residues pruned to eliminate duplicates Z: 18 42.607 2.473 1.204 0.893 0.941 0.765 CB 1.445 18 residues pruned to eliminate duplicates Z: 15 44.417 2.445 1.220 0.903 1.000 0.857 CB 1.558 15 residues pruned to eliminate duplicates Z: 19 40.962 2.277 1.369 0.918 1.000 0.778 CB 1.262 19 residues pruned to eliminate duplicates Z: 26 61.987 2.294 1.375 0.941 0.920 0.640 CB 1.716 26 residues pruned to eliminate duplicates Z: 30 67.294 2.242 1.241 0.966 1.000 0.793 CB 1.696 30 residues pruned to eliminate duplicates Z: 9 19.191 1.659 1.124 0.843 1.000 0.875 CA 1.433 9 residues pruned to eliminate duplicates Z: 18 45.926 2.465 1.297 0.883 1.000 0.706 CB 1.422 18 residues pruned to eliminate duplicates Z: 30 59.408 2.236 1.056 0.922 1.000 0.759 CB 1.687 30 residues pruned to eliminate duplicates Z: 64 70.224 2.395 0.923 0.748 0.968 0.730 CB 1.590 64 residues pruned to eliminate duplicates Z: 8 8.915 1.668 0.332 0.844 1.000 0.714 CB 1.129 Z: 14 10.860 2.045 0.506 0.460 0.769 0.385 CB 1.324 14 residues pruned to eliminate duplicates Z: 25 53.269 2.329 1.107 0.903 0.917 0.583 CB 1.723 25 residues pruned to eliminate duplicates Z: 65 61.190 2.308 0.667 0.813 0.969 0.875 CB 1.563 65 residues pruned to eliminate duplicates Z: 17 48.105 2.477 1.471 0.898 0.938 0.750 CB 1.500 17 residues pruned to eliminate duplicates Z: 31 55.737 2.159 1.233 0.938 0.967 0.633 CB 1.519 31 residues pruned to eliminate duplicates Z: 13 23.221 2.299 0.473 0.823 1.000 0.833 CB 1.495 13 residues pruned to eliminate duplicates Z: 30 57.798 2.262 1.321 0.775 1.000 0.690 CB 1.603 30 residues pruned to eliminate duplicates Z: 64 68.738 2.408 0.969 0.719 0.952 0.714 CB 1.573 64 residues pruned to eliminate duplicates Z: 67 70.157 2.421 0.865 0.735 0.970 0.712 CB 1.597 67 residues pruned to eliminate duplicates 6 1.812 1.514 0.348 0.552 0.600 0.600 CB 0.629 ? Z: 38 54.157 2.399 0.782 0.760 0.946 0.784 CB 1.748 38 residues pruned to eliminate duplicates Z: 20 43.117 2.312 1.201 0.880 1.000 0.895 CB 1.409 20 residues pruned to eliminate duplicates Z: 33 38.424 2.172 0.429 0.859 0.969 0.938 CB 1.662 33 residues pruned to eliminate duplicates Z: 13 36.238 2.145 1.370 0.935 1.000 0.917 CB 1.433 13 residues pruned to eliminate duplicates Z: 67 67.248 2.333 0.731 0.821 0.985 0.773 CB 1.575 67 residues pruned to eliminate duplicates Z: 18 22.331 1.974 0.330 0.884 1.000 1.000 CA 1.491 18 residues pruned to eliminate duplicates Z: 30 65.249 2.227 1.221 0.944 1.000 0.828 CB 1.696 30 residues pruned to eliminate duplicates Z: 9 11.617 1.695 0.645 0.858 1.000 0.625 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 8.440 1.705 0.269 0.880 1.000 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 10.755 1.684 0.558 0.859 1.000 0.625 CB 1.066 9 residues pruned to eliminate duplicates Z: 8 10.101 1.568 0.372 0.888 1.000 1.000 CA 1.279 7 residues pruned to eliminate duplicates Z: 9 9.773 1.686 0.442 0.875 1.000 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 18 15.856 1.815 0.239 0.759 0.941 0.882 CB 1.442 18 residues pruned to eliminate duplicates Z: 19 18.417 2.005 0.397 0.773 0.889 0.778 CB 1.369 19 residues pruned to eliminate duplicates Z: 31 37.429 2.150 0.547 0.925 0.967 0.833 CB 1.492 31 residues pruned to eliminate duplicates Z: 14 41.817 2.350 1.043 0.922 1.000 1.000 CB 1.699 14 residues pruned to eliminate duplicates Z: 25 52.594 2.322 0.976 0.918 0.958 0.750 CB 1.722 25 residues pruned to eliminate duplicates Z: 27 53.301 2.452 1.356 0.723 0.962 0.615 CB 1.539 27 residues pruned to eliminate duplicates Z: 12 21.871 2.302 0.551 0.853 1.000 0.818 CB 1.364 12 residues pruned to eliminate duplicates Z: 72 73.130 2.334 1.124 0.724 0.944 0.662 CB 1.515 72 residues pruned to eliminate duplicates Z: 30 55.705 2.228 1.071 0.953 0.966 0.690 CB 1.597 30 residues pruned to eliminate duplicates Z: 30 61.833 2.245 1.174 0.958 1.000 0.828 CB 1.614 30 residues pruned to eliminate duplicates Z: 30 67.118 2.244 1.336 0.947 0.966 0.793 CB 1.702 30 residues pruned to eliminate duplicates Z: 7 11.159 1.832 0.866 0.815 1.000 0.667 CB 1.013 7 residues pruned to eliminate duplicates Z: 8 8.007 1.957 0.668 0.283 0.857 0.571 CB 1.382 5 residues pruned to eliminate duplicates Z: 8 8.887 1.731 0.435 0.846 0.857 0.857 CB 1.171 8 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 90 B: 10 C: 91 CC for partial structure against native data = 41.18 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.817, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.834, Connect. = 0.824 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.825 for dens.mod. cycle 5 = 0.300, Contrast = 0.856, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.863, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.867, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.870, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.872, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1145 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 52.715 2.436 0.674 0.949 0.926 0.889 CB 1.853 B: 29 58.413 2.358 0.681 0.963 1.000 0.964 CB 1.904 C: 30 54.920 2.333 0.687 0.920 1.000 0.759 CB 1.824 30 residues pruned to eliminate duplicates D: 31 56.652 2.273 0.858 0.939 0.967 0.867 CB 1.760 28 residues pruned to eliminate duplicates E: 30 57.101 2.342 0.712 0.944 1.000 0.897 CB 1.832 29 residues pruned to eliminate duplicates F: 18 42.418 2.539 0.876 0.875 0.941 0.882 CB 1.669 G: 24 40.025 2.413 0.475 0.826 0.957 0.783 CB 1.848 H: 21 51.992 2.507 0.691 0.943 1.000 0.850 CB 1.900 I: 30 48.973 2.276 0.552 0.929 1.000 0.828 CB 1.802 30 residues pruned to eliminate duplicates J: 21 47.850 2.391 0.814 0.891 0.950 0.750 CB 1.867 21 residues pruned to eliminate duplicates K: 29 47.812 2.357 0.402 0.958 1.000 0.964 CB 1.875 29 residues pruned to eliminate duplicates L: 21 46.019 2.502 0.566 0.921 1.000 0.850 CB 1.848 24 residues pruned to eliminate duplicates M: 29 45.619 2.355 0.423 0.939 1.000 0.821 CB 1.787 29 residues pruned to eliminate duplicates N: 29 67.989 2.370 0.975 0.944 1.000 0.893 CB 1.901 30 residues pruned to eliminate duplicates O: 17 49.804 2.563 1.289 0.920 1.000 0.750 CB 1.494 P: 24 49.120 2.461 0.662 0.851 1.000 0.739 CB 1.854 21 residues pruned to eliminate duplicates Q: 29 48.940 2.349 0.501 0.920 1.000 0.893 CB 1.848 29 residues pruned to eliminate duplicates R: 30 57.856 2.333 0.755 0.965 1.000 0.931 CB 1.791 30 residues pruned to eliminate duplicates S: 12 41.527 2.622 0.562 0.929 1.000 0.818 CB 2.140 12 residues pruned to eliminate duplicates T: 21 49.338 2.545 0.651 0.926 0.950 0.900 CB 1.939 21 residues pruned to eliminate duplicates U: 21 55.970 2.539 0.783 0.938 1.000 0.850 CB 1.923 21 residues pruned to eliminate duplicates V: 25 40.168 2.417 0.445 0.913 0.958 0.792 CB 1.734 25 residues pruned to eliminate duplicates W: 22 42.279 2.496 0.472 0.901 0.952 0.810 CB 1.882 22 residues pruned to eliminate duplicates X: 30 51.523 2.312 0.680 0.922 1.000 0.793 CB 1.733 30 residues pruned to eliminate duplicates Y: 24 42.632 2.348 0.464 0.911 1.000 0.783 CB 1.832 24 residues pruned to eliminate duplicates Z: 19 43.213 2.426 0.838 0.896 1.000 0.944 CB 1.636 18 residues pruned to eliminate duplicates Z: 25 40.520 2.406 0.560 0.906 0.917 0.708 CB 1.710 25 residues pruned to eliminate duplicates Z: 22 53.661 2.524 0.778 0.947 0.905 0.810 CB 1.993 22 residues pruned to eliminate duplicates Z: 18 32.721 2.483 0.497 0.879 0.941 0.882 CB 1.644 18 residues pruned to eliminate duplicates Z: 19 40.501 2.444 0.866 0.885 1.000 0.833 CB 1.512 19 residues pruned to eliminate duplicates Z: 30 64.289 2.288 1.017 0.934 1.000 0.828 CB 1.803 31 residues pruned to eliminate duplicates Z: 24 46.869 2.354 0.677 0.871 1.000 0.739 CB 1.805 24 residues pruned to eliminate duplicates Z: 30 51.987 2.334 0.644 0.931 0.966 0.897 CB 1.821 30 residues pruned to eliminate duplicates Z: 28 53.102 2.356 0.651 0.936 1.000 0.815 CB 1.830 28 residues pruned to eliminate duplicates Z: 21 50.883 2.529 0.706 0.939 0.950 0.800 CB 1.929 21 residues pruned to eliminate duplicates Z: 30 41.877 2.308 0.332 0.952 0.966 0.966 CB 1.805 30 residues pruned to eliminate duplicates Z: 26 50.232 2.404 0.589 0.953 0.960 0.880 CB 1.885 26 residues pruned to eliminate duplicates Z: 24 38.060 2.429 0.468 0.895 0.957 0.870 CB 1.667 24 residues pruned to eliminate duplicates Z: 17 32.499 2.565 0.517 0.879 0.938 0.875 CB 1.616 17 residues pruned to eliminate duplicates Z: 31 44.243 2.278 0.421 0.933 1.000 0.867 CB 1.742 31 residues pruned to eliminate duplicates Z: 22 55.022 2.570 0.798 0.922 0.952 0.857 CB 1.919 22 residues pruned to eliminate duplicates Z: 24 44.904 2.468 0.685 0.891 0.870 0.783 CB 1.862 24 residues pruned to eliminate duplicates Z: 30 63.157 2.343 0.847 0.952 1.000 0.931 CB 1.867 30 residues pruned to eliminate duplicates Z: 25 36.584 2.443 0.413 0.891 0.875 0.708 CB 1.778 25 residues pruned to eliminate duplicates Z: 16 43.251 2.112 1.192 0.929 1.000 0.867 CB 1.687 Z: 21 44.042 2.522 0.377 0.932 1.000 0.850 CB 1.981 21 residues pruned to eliminate duplicates Z: 22 29.552 2.404 0.278 0.913 0.905 0.810 CB 1.641 22 residues pruned to eliminate duplicates Z: 16 21.473 2.132 0.563 0.884 0.933 0.867 CB 1.287 16 residues pruned to eliminate duplicates Z: 30 60.494 2.325 0.826 0.948 1.000 0.793 CB 1.827 30 residues pruned to eliminate duplicates Z: 30 45.871 2.324 0.445 0.949 0.966 0.966 CB 1.812 30 residues pruned to eliminate duplicates Z: 23 43.222 2.494 0.497 0.863 1.000 0.682 CB 1.812 23 residues pruned to eliminate duplicates Z: 30 62.466 2.318 0.911 0.950 1.000 0.828 CB 1.806 30 residues pruned to eliminate duplicates Z: 31 37.369 2.252 0.261 0.929 0.967 0.867 CB 1.738 31 residues pruned to eliminate duplicates Z: 29 58.681 2.392 0.752 0.940 1.000 0.821 CB 1.838 29 residues pruned to eliminate duplicates Z: 19 38.764 2.432 0.870 0.859 0.944 0.889 CB 1.566 19 residues pruned to eliminate duplicates Z: 23 37.892 2.499 0.401 0.918 0.909 0.773 CB 1.791 23 residues pruned to eliminate duplicates Z: 23 43.011 2.489 0.410 0.888 1.000 0.864 CB 1.883 23 residues pruned to eliminate duplicates Z: 15 39.395 2.237 1.094 0.906 1.000 0.714 CB 1.599 16 residues pruned to eliminate duplicates Z: 24 44.091 2.417 0.437 0.918 1.000 0.913 CB 1.867 24 residues pruned to eliminate duplicates Z: 17 41.438 2.562 0.781 0.914 1.000 0.875 CB 1.606 17 residues pruned to eliminate duplicates Z: 17 41.905 2.533 0.944 0.907 1.000 0.750 CB 1.512 17 residues pruned to eliminate duplicates Z: 30 56.200 2.286 0.885 0.955 1.000 0.552 CB 1.665 30 residues pruned to eliminate duplicates Z: 25 44.386 2.473 0.529 0.931 0.917 0.750 CB 1.826 25 residues pruned to eliminate duplicates Z: 25 42.826 2.469 0.520 0.888 0.875 0.708 CB 1.919 25 residues pruned to eliminate duplicates Z: 15 34.154 2.262 0.948 0.841 0.929 0.714 CB 1.663 15 residues pruned to eliminate duplicates Z: 24 43.061 2.365 0.522 0.895 0.957 0.739 CB 1.870 24 residues pruned to eliminate duplicates Z: 17 38.223 2.372 0.762 0.911 0.938 0.812 CB 1.728 17 residues pruned to eliminate duplicates Z: 18 52.410 2.605 1.115 0.890 1.000 0.882 CB 1.660 18 residues pruned to eliminate duplicates Z: 17 39.901 2.519 0.767 0.889 1.000 0.812 CB 1.614 17 residues pruned to eliminate duplicates Z: 30 57.358 2.346 0.699 0.955 1.000 0.931 CB 1.836 30 residues pruned to eliminate duplicates Z: 18 39.442 2.486 0.799 0.894 0.941 0.706 CB 1.631 18 residues pruned to eliminate duplicates Z: 23 44.857 2.467 0.541 0.862 1.000 0.727 CB 1.847 23 residues pruned to eliminate duplicates Z: 30 62.362 2.318 0.896 0.943 1.000 0.828 CB 1.826 30 residues pruned to eliminate duplicates Z: 30 57.602 2.313 0.778 0.948 1.000 0.897 CB 1.796 30 residues pruned to eliminate duplicates Z: 23 44.740 2.511 0.618 0.910 0.909 0.864 CB 1.832 23 residues pruned to eliminate duplicates Z: 30 59.919 2.340 0.842 0.934 0.966 0.862 CB 1.865 30 residues pruned to eliminate duplicates Z: 18 39.298 2.572 0.824 0.886 0.882 0.882 CB 1.662 18 residues pruned to eliminate duplicates Z: 14 47.833 2.377 1.286 0.885 1.000 0.692 CB 1.764 14 residues pruned to eliminate duplicates Z: 19 46.178 2.394 1.216 0.917 1.000 0.833 CB 1.448 19 residues pruned to eliminate duplicates Z: 22 48.953 2.532 0.616 0.942 0.952 0.810 CB 1.901 21 residues pruned to eliminate duplicates Z: 14 25.419 2.037 0.510 0.928 1.000 1.000 CB 1.604 Z: 24 44.861 2.370 0.562 0.891 1.000 0.870 CB 1.816 24 residues pruned to eliminate duplicates Z: 15 44.414 2.272 1.264 0.882 1.000 0.571 CB 1.671 16 residues pruned to eliminate duplicates Z: 15 48.417 2.244 1.274 0.922 1.000 0.643 CB 1.783 15 residues pruned to eliminate duplicates Z: 23 38.362 2.321 0.399 0.875 1.000 0.727 CB 1.831 23 residues pruned to eliminate duplicates Z: 30 63.775 2.356 0.842 0.963 1.000 0.966 CB 1.865 30 residues pruned to eliminate duplicates Z: 22 43.242 2.387 0.910 0.889 0.857 0.429 CB 1.738 22 residues pruned to eliminate duplicates Z: 18 42.746 2.532 0.835 0.897 1.000 0.941 CB 1.597 18 residues pruned to eliminate duplicates Z: 22 41.794 2.488 0.399 0.908 1.000 0.810 CB 1.860 22 residues pruned to eliminate duplicates Z: 19 45.190 2.497 0.582 0.941 0.944 0.944 CB 1.981 19 residues pruned to eliminate duplicates Z: 17 42.671 2.543 0.942 0.912 1.000 0.938 CB 1.529 17 residues pruned to eliminate duplicates Z: 18 40.341 2.539 0.653 0.901 1.000 0.941 CB 1.664 18 residues pruned to eliminate duplicates Z: 30 51.455 2.231 0.943 0.940 0.966 0.862 CB 1.586 30 residues pruned to eliminate duplicates Z: 18 52.160 2.540 1.254 0.917 1.000 0.765 CB 1.559 18 residues pruned to eliminate duplicates Z: 17 37.084 2.490 0.681 0.904 1.000 0.938 CB 1.578 17 residues pruned to eliminate duplicates Z: 13 29.436 2.191 0.625 0.936 1.000 1.000 CB 1.662 13 residues pruned to eliminate duplicates Z: 18 41.219 2.558 0.808 0.893 0.941 0.882 CB 1.649 18 residues pruned to eliminate duplicates Z: 22 48.052 2.479 0.867 0.924 0.905 0.762 CB 1.758 22 residues pruned to eliminate duplicates Z: 23 42.086 2.459 0.368 0.904 1.000 0.818 CB 1.900 23 residues pruned to eliminate duplicates Z: 14 36.300 2.138 1.004 0.936 1.000 1.000 CB 1.637 14 residues pruned to eliminate duplicates Z: 29 45.533 2.355 0.360 0.956 1.000 1.000 CB 1.845 29 residues pruned to eliminate duplicates Z: 18 46.034 2.508 1.139 0.893 0.941 0.647 CB 1.587 18 residues pruned to eliminate duplicates Z: 30 61.497 2.297 0.931 0.923 1.000 0.759 CB 1.809 30 residues pruned to eliminate duplicates Z: 23 40.335 2.347 0.443 0.899 0.955 0.864 CB 1.902 23 residues pruned to eliminate duplicates Z: 13 51.807 2.455 1.400 0.947 1.000 0.583 CB 1.754 13 residues pruned to eliminate duplicates Z: 25 48.611 2.408 0.844 0.877 0.917 0.625 CB 1.771 22 residues pruned to eliminate duplicates Z: 24 41.113 2.315 0.490 0.886 1.000 0.696 CB 1.793 24 residues pruned to eliminate duplicates Z: 17 44.689 2.534 1.093 0.903 0.938 0.812 CB 1.602 17 residues pruned to eliminate duplicates Z: 14 34.110 2.139 0.948 0.932 1.000 0.923 CB 1.585 14 residues pruned to eliminate duplicates Z: 30 44.638 2.310 0.450 0.931 0.966 0.931 CB 1.792 30 residues pruned to eliminate duplicates Z: 23 41.061 2.438 0.376 0.893 1.000 0.818 CB 1.874 23 residues pruned to eliminate duplicates Z: 30 53.606 2.320 0.834 0.940 0.966 0.793 CB 1.682 30 residues pruned to eliminate duplicates Z: 18 44.984 2.484 0.788 0.888 0.941 0.941 CB 1.881 18 residues pruned to eliminate duplicates Z: 21 31.698 2.246 1.186 0.626 0.850 0.500 CB 1.508 21 residues pruned to eliminate duplicates Z: 19 33.496 2.411 0.654 0.860 0.944 0.833 CB 1.541 19 residues pruned to eliminate duplicates Z: 17 39.898 2.503 0.865 0.887 1.000 0.750 CB 1.541 17 residues pruned to eliminate duplicates Z: 14 24.109 2.088 0.475 0.911 1.000 0.923 CB 1.539 14 residues pruned to eliminate duplicates Z: 24 43.053 2.408 0.555 0.854 0.957 0.826 CB 1.852 24 residues pruned to eliminate duplicates Z: 19 49.004 2.497 1.021 0.887 1.000 0.833 CB 1.651 18 residues pruned to eliminate duplicates Z: 29 58.223 2.327 0.803 0.928 1.000 0.750 CB 1.837 29 residues pruned to eliminate duplicates Z: 26 40.398 2.374 0.548 0.900 0.920 0.840 CB 1.707 26 residues pruned to eliminate duplicates Z: 13 36.573 2.412 0.680 0.927 1.000 0.833 CB 1.826 13 residues pruned to eliminate duplicates Z: 24 45.921 2.493 0.558 0.856 0.957 0.826 CB 1.901 24 residues pruned to eliminate duplicates Z: 29 58.447 2.308 0.862 0.951 1.000 0.786 CB 1.771 29 residues pruned to eliminate duplicates Z: 28 51.966 2.514 0.633 0.770 0.963 0.815 CB 1.993 24 residues pruned to eliminate duplicates Z: 29 47.739 2.357 0.473 0.952 1.000 0.964 CB 1.789 29 residues pruned to eliminate duplicates Z: 22 54.490 2.485 0.889 0.935 0.952 0.667 CB 1.853 22 residues pruned to eliminate duplicates Z: 30 67.404 2.342 1.058 0.966 1.000 0.828 CB 1.772 30 residues pruned to eliminate duplicates Z: 21 74.464 2.525 1.329 0.917 1.000 0.700 CB 1.998 21 residues pruned to eliminate duplicates Z: 13 33.717 2.221 0.951 0.923 1.000 0.667 CB 1.579 13 residues pruned to eliminate duplicates Z: 24 30.781 2.372 0.308 0.821 0.913 0.783 CB 1.715 24 residues pruned to eliminate duplicates Z: 25 54.211 2.478 0.866 0.890 0.917 0.667 CB 1.878 25 residues pruned to eliminate duplicates Z: 23 47.798 2.479 0.811 0.899 0.909 0.727 CB 1.786 23 residues pruned to eliminate duplicates Z: 23 40.003 2.388 0.452 0.884 1.000 0.864 CB 1.777 23 residues pruned to eliminate duplicates Z: 6 8.644 1.717 0.356 0.789 1.000 0.800 CA 1.288 6 residues pruned to eliminate duplicates Z: 19 40.007 2.453 0.743 0.883 1.000 0.889 CB 1.595 19 residues pruned to eliminate duplicates Z: 13 28.498 2.203 0.624 0.934 1.000 0.917 CB 1.604 13 residues pruned to eliminate duplicates Z: 24 56.116 2.464 1.096 0.906 0.913 0.739 CB 1.764 24 residues pruned to eliminate duplicates Z: 9 19.543 2.143 0.345 0.874 1.000 0.625 CA 1.745 9 residues pruned to eliminate duplicates Z: 30 62.255 2.293 0.961 0.924 1.000 0.862 CB 1.806 30 residues pruned to eliminate duplicates Z: 11 32.301 2.385 0.905 0.793 1.000 0.500 CB 1.738 11 residues pruned to eliminate duplicates Z: 14 40.011 2.408 0.723 0.914 1.000 0.923 CB 1.892 14 residues pruned to eliminate duplicates Z: 13 34.876 2.203 1.169 0.944 1.000 0.917 CB 1.459 13 residues pruned to eliminate duplicates Z: 25 41.855 2.281 0.486 0.886 1.000 0.750 CB 1.819 25 residues pruned to eliminate duplicates Z: 8 2.999 1.442 0.543 0.223 0.571 0.429 C 1.232 Z: 23 40.146 2.408 0.470 0.884 1.000 0.773 CB 1.748 23 residues pruned to eliminate duplicates Z: 24 38.623 2.329 0.375 0.887 1.000 0.870 CB 1.812 24 residues pruned to eliminate duplicates Z: 91 85.179 2.451 0.644 0.805 0.978 0.778 CB 1.747 92 residues pruned to eliminate duplicates Z: 27 69.746 2.436 1.124 0.959 1.000 0.731 CB 1.812 27 residues pruned to eliminate duplicates Z: 15 33.415 1.963 1.042 0.906 1.000 0.786 CB 1.585 15 residues pruned to eliminate duplicates Z: 10 32.142 2.286 0.961 0.905 1.000 0.444 CB 1.700 10 residues pruned to eliminate duplicates Z: 31 60.791 2.292 1.017 0.930 0.967 0.767 CB 1.736 31 residues pruned to eliminate duplicates Z: 18 38.961 2.510 0.654 0.886 1.000 0.941 CB 1.642 18 residues pruned to eliminate duplicates Z: 30 46.248 2.278 0.513 0.941 1.000 0.897 CB 1.729 30 residues pruned to eliminate duplicates Z: 17 48.661 2.568 1.128 0.903 1.000 0.875 CB 1.587 17 residues pruned to eliminate duplicates Z: 28 42.724 2.487 0.424 0.788 0.926 0.852 CB 1.947 28 residues pruned to eliminate duplicates Z: 21 63.650 2.562 1.016 0.938 1.000 0.750 CB 1.917 21 residues pruned to eliminate duplicates Z: 16 36.125 2.446 0.695 0.947 1.000 1.000 CB 1.554 16 residues pruned to eliminate duplicates Z: 31 61.449 2.218 1.134 0.956 1.000 0.967 CB 1.628 31 residues pruned to eliminate duplicates Z: 30 72.098 2.317 1.219 0.964 1.000 0.586 CB 1.779 29 residues pruned to eliminate duplicates Z: 25 44.830 2.484 0.488 0.843 0.958 0.750 CB 1.923 25 residues pruned to eliminate duplicates Z: 14 32.978 2.118 1.063 0.934 1.000 0.846 CB 1.459 14 residues pruned to eliminate duplicates Z: 18 45.446 2.484 1.074 0.898 0.941 0.765 CB 1.626 18 residues pruned to eliminate duplicates Z: 7 6.613 2.011 0.509 0.335 0.833 0.333 CA 1.279 Z: 15 35.845 2.022 1.203 0.945 1.000 0.929 CB 1.489 14 residues pruned to eliminate duplicates Z: 29 47.911 2.524 0.700 0.778 0.929 0.714 CB 1.778 29 residues pruned to eliminate duplicates Z: 30 69.483 2.327 1.213 0.946 0.966 0.655 CB 1.794 30 residues pruned to eliminate duplicates Z: 20 42.360 2.390 0.947 0.896 0.947 0.947 CB 1.579 20 residues pruned to eliminate duplicates Z: 6 2.064 1.716 -0.282 0.380 1.000 0.800 CB 0.852 Z: 25 49.132 2.467 0.976 0.886 0.833 0.500 CB 1.782 25 residues pruned to eliminate duplicates Z: 29 43.345 2.336 0.332 0.928 1.000 0.857 CB 1.843 29 residues pruned to eliminate duplicates Z: 31 42.714 2.363 0.796 0.726 0.900 0.667 CB 1.666 31 residues pruned to eliminate duplicates Z: 31 43.020 2.289 0.499 0.927 0.933 0.900 CB 1.718 31 residues pruned to eliminate duplicates Z: 21 45.104 2.513 0.445 0.904 1.000 0.800 CB 1.978 21 residues pruned to eliminate duplicates Z: 66 67.361 2.345 0.695 0.821 0.969 0.815 CB 1.642 63 residues pruned to eliminate duplicates Z: 29 44.296 2.339 0.346 0.963 1.000 1.000 CB 1.817 29 residues pruned to eliminate duplicates Z: 30 65.849 2.285 1.053 0.937 1.000 0.793 CB 1.814 30 residues pruned to eliminate duplicates Z: 17 39.834 2.507 0.848 0.882 1.000 0.750 CB 1.555 17 residues pruned to eliminate duplicates Z: 18 52.019 2.498 1.239 0.893 1.000 0.647 CB 1.619 18 residues pruned to eliminate duplicates Z: 14 34.112 2.151 0.829 0.918 1.000 0.846 CB 1.696 14 residues pruned to eliminate duplicates Z: 7 9.286 1.779 0.368 0.862 1.000 0.833 CB 1.143 Z: 9 11.264 1.742 0.516 0.849 1.000 0.750 CB 1.118 7 residues pruned to eliminate duplicates Z: 29 63.232 2.362 1.032 0.938 0.964 0.857 CB 1.796 29 residues pruned to eliminate duplicates Z: 15 34.566 2.200 0.785 0.871 1.000 0.857 CB 1.716 15 residues pruned to eliminate duplicates Z: 24 56.782 2.445 1.068 0.910 0.913 0.696 CB 1.819 25 residues pruned to eliminate duplicates Z: 14 31.635 2.074 0.971 0.944 1.000 0.692 CB 1.486 14 residues pruned to eliminate duplicates Z: 30 72.260 2.332 1.268 0.951 0.966 0.517 CB 1.811 30 residues pruned to eliminate duplicates Z: 31 48.273 2.543 0.713 0.721 0.933 0.667 CB 1.775 30 residues pruned to eliminate duplicates Z: 30 68.123 2.349 1.061 0.956 1.000 0.897 CB 1.795 30 residues pruned to eliminate duplicates Z: 19 49.526 2.448 1.129 0.896 1.000 0.778 CB 1.605 19 residues pruned to eliminate duplicates Z: 106 77.329 2.332 0.635 0.750 0.962 0.781 CB 1.645 101 residues pruned to eliminate duplicates Z: 16 40.819 2.436 0.834 0.943 1.000 0.933 CB 1.635 16 residues pruned to eliminate duplicates Z: 32 47.656 2.323 0.484 0.886 1.000 0.968 CB 1.792 32 residues pruned to eliminate duplicates Z: 29 67.978 2.307 1.238 0.943 1.000 0.571 CB 1.725 29 residues pruned to eliminate duplicates Z: 36 40.202 2.424 0.638 0.751 0.914 0.743 CB 1.496 36 residues pruned to eliminate duplicates Z: 15 36.528 1.975 1.277 0.944 1.000 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 8 10.562 1.771 0.400 0.864 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 30 74.874 2.364 1.244 0.960 1.000 0.897 CB 1.796 30 residues pruned to eliminate duplicates Z: 30 62.705 2.337 1.117 0.945 0.966 0.759 CB 1.687 30 residues pruned to eliminate duplicates Z: 30 63.071 2.328 1.072 0.935 0.966 0.759 CB 1.752 30 residues pruned to eliminate duplicates Z: 8 27.118 2.273 1.183 0.798 1.000 0.143 CB 1.591 8 residues pruned to eliminate duplicates Z: 24 50.194 2.469 0.806 0.918 0.913 0.739 CB 1.812 24 residues pruned to eliminate duplicates Z: 6 3.046 1.828 -0.284 0.869 1.000 1.000 CB 0.760 6 residues pruned to eliminate duplicates Z: 29 61.755 2.228 1.174 0.937 0.964 0.750 CB 1.738 29 residues pruned to eliminate duplicates Z: 17 36.354 2.505 0.885 0.903 0.938 0.875 CB 1.464 17 residues pruned to eliminate duplicates Z: 9 8.192 1.716 0.375 0.840 0.875 0.750 CB 1.047 9 residues pruned to eliminate duplicates Z: 15 29.663 2.425 0.403 0.911 1.000 1.000 CB 1.651 15 residues pruned to eliminate duplicates Z: 12 33.084 2.226 0.996 0.852 1.000 0.727 CB 1.661 12 residues pruned to eliminate duplicates Z: 24 29.495 2.067 0.980 0.626 0.957 0.435 CB 1.394 24 residues pruned to eliminate duplicates Z: 19 30.605 2.310 0.583 0.853 1.000 0.722 CB 1.458 19 residues pruned to eliminate duplicates Z: 38 54.013 2.514 0.522 0.763 0.973 0.892 CB 1.888 38 residues pruned to eliminate duplicates Z: 18 29.217 2.263 0.474 0.850 0.941 0.824 CB 1.671 18 residues pruned to eliminate duplicates Z: 22 32.206 2.127 0.334 0.894 1.000 0.905 CA 1.778 22 residues pruned to eliminate duplicates Z: 36 58.462 2.576 0.633 0.742 0.971 0.800 CB 1.947 50 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 34.575 2.386 0.305 0.857 1.000 0.773 CB 1.744 23 residues pruned to eliminate duplicates Z: 88 89.600 2.524 0.664 0.813 0.977 0.816 CB 1.782 90 residues pruned to eliminate duplicates Z: 23 39.920 2.493 0.403 0.864 0.955 0.727 CB 1.869 23 residues pruned to eliminate duplicates Z: 91 84.630 2.475 0.643 0.804 0.956 0.744 CB 1.761 91 residues pruned to eliminate duplicates Z: 75 80.440 2.568 0.665 0.778 0.959 0.743 CB 1.784 75 residues pruned to eliminate duplicates Z: 22 36.362 2.473 0.383 0.903 0.905 0.762 CB 1.827 22 residues pruned to eliminate duplicates Z: 124 91.325 2.457 0.662 0.759 0.943 0.715 CB 1.698 135 residues pruned to eliminate duplicates Z: 23 38.589 2.417 0.328 0.881 1.000 0.955 CB 1.856 23 residues pruned to eliminate duplicates Z: 66 73.222 2.553 0.648 0.751 0.985 0.723 CB 1.753 66 residues pruned to eliminate duplicates Z: 45 55.859 2.531 0.508 0.770 0.977 0.727 CB 1.778 45 residues pruned to eliminate duplicates Z: 91 89.561 2.461 0.736 0.802 0.967 0.811 CB 1.755 91 residues pruned to eliminate duplicates Z: 24 47.775 2.471 0.605 0.870 0.957 0.739 CB 1.916 24 residues pruned to eliminate duplicates Z: 24 44.187 2.448 0.541 0.834 1.000 0.826 CB 1.830 24 residues pruned to eliminate duplicates Z: 90 91.920 2.491 0.709 0.808 0.978 0.809 CB 1.790 90 residues pruned to eliminate duplicates Z: 23 43.393 2.483 0.467 0.887 0.955 0.909 CB 1.919 23 residues pruned to eliminate duplicates Z: 51 60.442 2.502 0.696 0.711 0.960 0.740 CB 1.734 51 residues pruned to eliminate duplicates Z: 73 85.360 2.564 0.860 0.760 0.944 0.750 CB 1.772 73 residues pruned to eliminate duplicates Z: 24 43.290 2.328 0.584 0.870 1.000 0.739 CB 1.786 24 residues pruned to eliminate duplicates Z: 23 48.021 2.485 0.768 0.872 0.909 0.682 CB 1.869 23 residues pruned to eliminate duplicates Z: 23 45.320 2.350 0.591 0.888 1.000 0.773 CB 1.860 23 residues pruned to eliminate duplicates Z: 75 82.818 2.564 0.723 0.768 0.973 0.784 CB 1.766 75 residues pruned to eliminate duplicates Z: 91 88.064 2.461 0.730 0.803 0.956 0.822 CB 1.752 91 residues pruned to eliminate duplicates Z: 91 83.878 2.471 0.645 0.798 0.956 0.789 CB 1.754 91 residues pruned to eliminate duplicates Z: 90 87.172 2.492 0.646 0.805 0.966 0.831 CB 1.787 90 residues pruned to eliminate duplicates Z: 22 35.777 2.435 0.609 0.759 0.952 0.667 CB 1.662 22 residues pruned to eliminate duplicates Z: 48 59.899 2.513 0.717 0.736 0.936 0.766 CB 1.750 48 residues pruned to eliminate duplicates Z: 47 61.761 2.519 0.734 0.755 0.935 0.783 CB 1.778 47 residues pruned to eliminate duplicates Z: 18 45.755 2.521 0.940 0.888 1.000 0.882 CB 1.634 18 residues pruned to eliminate duplicates Z: 75 81.349 2.573 0.642 0.776 0.986 0.757 CB 1.778 75 residues pruned to eliminate duplicates Z: 90 91.811 2.496 0.739 0.801 0.966 0.798 CB 1.783 90 residues pruned to eliminate duplicates Z: 68 86.671 2.538 1.009 0.755 0.955 0.776 CB 1.733 68 residues pruned to eliminate duplicates Z: 17 39.012 2.594 0.667 0.856 1.000 0.812 CB 1.663 17 residues pruned to eliminate duplicates Z: 69 72.806 2.527 0.682 0.735 0.956 0.794 CB 1.759 69 residues pruned to eliminate duplicates Z: 71 82.012 2.560 0.755 0.770 0.971 0.786 CB 1.770 71 residues pruned to eliminate duplicates Z: 92 81.500 2.440 0.622 0.798 0.956 0.802 CB 1.739 92 residues pruned to eliminate duplicates Z: 73 78.243 2.547 0.714 0.764 0.944 0.806 CB 1.770 73 residues pruned to eliminate duplicates Z: 90 90.827 2.492 0.707 0.804 0.966 0.831 CB 1.796 90 residues pruned to eliminate duplicates Z: 90 81.668 2.466 0.621 0.791 0.955 0.809 CB 1.756 90 residues pruned to eliminate duplicates Z: 45 62.419 2.569 0.675 0.790 0.955 0.750 CB 1.775 45 residues pruned to eliminate duplicates Z: 90 87.284 2.497 0.638 0.806 0.978 0.787 CB 1.772 90 residues pruned to eliminate duplicates Z: 46 63.648 2.549 0.740 0.767 0.956 0.778 CB 1.767 46 residues pruned to eliminate duplicates Z: 91 79.691 2.455 0.569 0.792 0.978 0.800 CB 1.727 91 residues pruned to eliminate duplicates Z: 91 81.534 2.462 0.589 0.796 0.967 0.844 CB 1.754 91 residues pruned to eliminate duplicates Z: 90 84.063 2.473 0.623 0.800 0.966 0.843 CB 1.767 90 residues pruned to eliminate duplicates Z: 90 87.147 2.490 0.664 0.800 0.966 0.820 CB 1.775 90 residues pruned to eliminate duplicates Z: 68 77.821 2.529 0.803 0.741 0.940 0.731 CB 1.786 68 residues pruned to eliminate duplicates Z: 68 70.013 2.448 0.667 0.764 0.970 0.791 CB 1.709 68 residues pruned to eliminate duplicates Z: 48 59.401 2.417 0.673 0.804 0.957 0.745 CB 1.716 48 residues pruned to eliminate duplicates Z: 90 91.332 2.490 0.712 0.803 0.978 0.764 CB 1.783 90 residues pruned to eliminate duplicates Z: 15 45.458 2.244 1.359 0.910 1.000 0.643 CB 1.627 15 residues pruned to eliminate duplicates Z: 91 87.452 2.466 0.661 0.807 0.978 0.811 CB 1.761 91 residues pruned to eliminate duplicates Z: 90 90.018 2.495 0.737 0.796 0.966 0.820 CB 1.758 90 residues pruned to eliminate duplicates Z: 69 79.758 2.543 0.811 0.757 0.956 0.824 CB 1.748 69 residues pruned to eliminate duplicates Z: 125 98.689 2.480 0.696 0.771 0.960 0.774 CB 1.727 125 residues pruned to eliminate duplicates Z: 70 78.350 2.531 0.796 0.741 0.957 0.725 CB 1.748 70 residues pruned to eliminate duplicates Z: 90 91.282 2.483 0.768 0.802 0.955 0.775 CB 1.773 90 residues pruned to eliminate duplicates Z: 90 87.821 2.487 0.729 0.796 0.933 0.753 CB 1.791 90 residues pruned to eliminate duplicates Z: 47 59.256 2.366 0.676 0.827 0.957 0.870 CB 1.737 47 residues pruned to eliminate duplicates Z: 92 84.533 2.426 0.760 0.766 0.945 0.725 CB 1.735 92 residues pruned to eliminate duplicates Z: 48 54.113 2.327 0.666 0.786 0.936 0.745 CB 1.691 48 residues pruned to eliminate duplicates Z: 46 58.205 2.399 0.593 0.822 0.978 0.778 CB 1.756 46 residues pruned to eliminate duplicates Z: 71 85.411 2.558 0.849 0.768 0.971 0.771 CB 1.752 71 residues pruned to eliminate duplicates Z: 66 78.946 2.501 0.814 0.749 0.969 0.723 CB 1.783 66 residues pruned to eliminate duplicates Z: 71 81.064 2.553 0.776 0.765 0.971 0.729 CB 1.738 71 residues pruned to eliminate duplicates Z: 29 53.419 2.571 0.843 0.767 0.964 0.571 CB 1.744 29 residues pruned to eliminate duplicates Z: 89 94.528 2.490 0.830 0.807 0.955 0.727 CB 1.772 89 residues pruned to eliminate duplicates Z: 168 101.997 2.386 0.640 0.778 0.958 0.820 CB 1.647 168 residues pruned to eliminate duplicates Z: 91 89.772 2.462 0.744 0.803 0.967 0.822 CB 1.750 91 residues pruned to eliminate duplicates Z: 21 37.180 2.283 0.347 0.939 1.000 0.950 CB 1.880 21 residues pruned to eliminate duplicates Z: 90 95.265 2.492 0.769 0.814 0.978 0.843 CB 1.783 90 residues pruned to eliminate duplicates Z: 91 93.516 2.462 0.831 0.800 0.967 0.744 CB 1.741 91 residues pruned to eliminate duplicates Z: 90 92.923 2.493 0.758 0.807 0.978 0.775 CB 1.759 90 residues pruned to eliminate duplicates Z: 45 71.112 2.440 0.886 0.865 0.977 0.864 CB 1.747 45 residues pruned to eliminate duplicates Z: 90 96.429 2.499 0.801 0.804 0.978 0.798 CB 1.782 90 residues pruned to eliminate duplicates Z: 88 90.569 2.464 0.805 0.796 0.954 0.828 CB 1.766 88 residues pruned to eliminate duplicates Z: 92 94.889 2.447 0.835 0.809 0.978 0.769 CB 1.730 92 residues pruned to eliminate duplicates Z: 34 55.419 2.272 0.868 0.867 0.939 0.788 CB 1.770 34 residues pruned to eliminate duplicates Z: 47 77.387 2.383 1.075 0.829 1.000 0.761 CB 1.736 47 residues pruned to eliminate duplicates Z: 91 99.396 2.472 0.914 0.804 0.978 0.789 CB 1.737 91 residues pruned to eliminate duplicates Z: 168 113.470 2.402 0.821 0.771 0.940 0.778 CB 1.680 168 residues pruned to eliminate duplicates Z: 90 91.492 2.419 0.919 0.789 0.944 0.764 CB 1.717 90 residues pruned to eliminate duplicates Z: 90 103.424 2.479 0.992 0.798 0.966 0.742 CB 1.770 90 residues pruned to eliminate duplicates Z: 90 98.926 2.410 0.963 0.793 0.989 0.708 CB 1.733 90 residues pruned to eliminate duplicates Z: 167 121.738 2.418 0.872 0.788 0.958 0.753 CB 1.691 168 residues pruned to eliminate duplicates Z: 30 60.111 2.332 1.025 0.942 0.931 0.759 CB 1.761 30 residues pruned to eliminate duplicates Z: 46 74.007 2.371 1.138 0.820 0.956 0.556 CB 1.726 46 residues pruned to eliminate duplicates Z: 91 99.217 2.455 0.948 0.807 0.967 0.811 CB 1.731 91 residues pruned to eliminate duplicates Z: 90 100.967 2.486 0.961 0.811 0.955 0.775 CB 1.754 90 residues pruned to eliminate duplicates Z: 9 12.560 1.690 0.398 0.884 1.000 0.875 CB 1.359 Z: 8 10.863 1.776 0.506 0.874 1.000 0.857 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 9.572 1.728 0.353 0.854 1.000 0.857 CB 1.143 8 residues pruned to eliminate duplicates Z: 13 10.370 1.644 0.631 0.579 0.917 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 11.479 1.717 0.689 0.867 1.000 0.750 CB 1.024 10 residues pruned to eliminate duplicates Z: 7 9.052 1.801 0.284 0.864 1.000 0.833 CB 1.172 7 residues pruned to eliminate duplicates Z: 12 11.733 1.752 0.537 0.603 1.000 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 11 13.467 1.790 0.568 0.673 1.000 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 25 40.435 2.472 0.579 0.825 0.917 0.833 CB 1.742 25 residues pruned to eliminate duplicates Z: 91 71.141 2.375 0.707 0.733 0.911 0.756 CB 1.646 91 residues pruned to eliminate duplicates Z: 25 44.363 2.384 0.507 0.932 1.000 0.875 CB 1.760 25 residues pruned to eliminate duplicates Z: 92 79.124 2.426 0.722 0.793 0.912 0.791 CB 1.683 92 residues pruned to eliminate duplicates Z: 90 80.121 2.382 0.750 0.778 0.933 0.843 CB 1.709 90 residues pruned to eliminate duplicates Z: 92 87.750 2.430 0.826 0.792 0.945 0.725 CB 1.698 92 residues pruned to eliminate duplicates Z: 23 47.246 2.449 0.885 0.890 0.909 0.773 CB 1.727 23 residues pruned to eliminate duplicates Z: 49 64.163 2.554 0.870 0.757 0.917 0.708 CB 1.683 49 residues pruned to eliminate duplicates Z: 95 79.879 2.408 0.734 0.780 0.926 0.787 CB 1.665 95 residues pruned to eliminate duplicates Z: 92 80.639 2.393 0.814 0.762 0.923 0.769 CB 1.672 92 residues pruned to eliminate duplicates Z: 92 83.673 2.427 0.690 0.804 0.967 0.813 CB 1.696 92 residues pruned to eliminate duplicates Z: 51 59.840 2.492 0.849 0.717 0.900 0.720 CB 1.677 51 residues pruned to eliminate duplicates Z: 49 67.385 2.526 0.930 0.751 0.917 0.792 CB 1.740 49 residues pruned to eliminate duplicates Z: 95 79.832 2.391 0.787 0.765 0.904 0.745 CB 1.685 95 residues pruned to eliminate duplicates Z: 51 59.270 2.508 0.838 0.725 0.880 0.720 CB 1.687 51 residues pruned to eliminate duplicates Z: 52 57.781 2.519 0.733 0.738 0.902 0.667 CB 1.660 52 residues pruned to eliminate duplicates Z: 51 64.157 2.528 0.979 0.733 0.900 0.740 CB 1.634 51 residues pruned to eliminate duplicates Z: 48 65.814 2.456 0.982 0.769 0.936 0.660 CB 1.659 48 residues pruned to eliminate duplicates Z: 92 77.593 2.398 0.712 0.768 0.956 0.791 CB 1.634 92 residues pruned to eliminate duplicates Z: 94 86.155 2.423 0.822 0.786 0.935 0.753 CB 1.683 94 residues pruned to eliminate duplicates Z: 93 84.558 2.400 0.824 0.783 0.946 0.772 CB 1.660 93 residues pruned to eliminate duplicates Z: 92 84.302 2.439 0.718 0.795 0.956 0.736 CB 1.703 92 residues pruned to eliminate duplicates Z: 51 63.904 2.517 0.858 0.741 0.920 0.700 CB 1.693 51 residues pruned to eliminate duplicates Z: 93 79.205 2.429 0.646 0.797 0.946 0.793 CB 1.684 93 residues pruned to eliminate duplicates Z: 50 60.023 2.556 0.750 0.745 0.918 0.755 CB 1.677 50 residues pruned to eliminate duplicates Z: 94 85.161 2.430 0.803 0.781 0.935 0.774 CB 1.681 94 residues pruned to eliminate duplicates Z: 49 64.291 2.526 0.772 0.747 0.958 0.771 CB 1.734 49 residues pruned to eliminate duplicates Z: 93 83.064 2.398 0.749 0.784 0.946 0.804 CB 1.701 93 residues pruned to eliminate duplicates Z: 93 91.359 2.462 0.823 0.797 0.957 0.793 CB 1.712 94 residues pruned to eliminate duplicates Z: 17 43.199 2.581 0.905 0.902 1.000 0.812 CB 1.566 17 residues pruned to eliminate duplicates Z: 51 62.128 2.507 0.898 0.726 0.920 0.620 CB 1.637 51 residues pruned to eliminate duplicates Z: 51 66.211 2.550 0.876 0.722 0.940 0.620 CB 1.703 51 residues pruned to eliminate duplicates Z: 46 74.500 2.550 0.981 0.780 0.956 0.667 CB 1.798 46 residues pruned to eliminate duplicates Z: 48 68.936 2.548 0.946 0.767 0.957 0.681 CB 1.672 48 residues pruned to eliminate duplicates Z: 92 77.503 2.403 0.743 0.757 0.923 0.780 CB 1.672 92 residues pruned to eliminate duplicates Z: 89 81.178 2.415 0.799 0.772 0.943 0.761 CB 1.661 89 residues pruned to eliminate duplicates Z: 94 75.331 2.395 0.714 0.778 0.903 0.742 CB 1.649 94 residues pruned to eliminate duplicates Z: 93 83.226 2.397 0.797 0.781 0.935 0.739 CB 1.683 93 residues pruned to eliminate duplicates Z: 95 84.437 2.411 0.804 0.778 0.936 0.755 CB 1.674 95 residues pruned to eliminate duplicates Z: 93 82.762 2.425 0.785 0.780 0.924 0.707 CB 1.686 93 residues pruned to eliminate duplicates Z: 52 62.488 2.500 1.019 0.713 0.863 0.608 CB 1.656 52 residues pruned to eliminate duplicates Z: 46 63.723 2.562 0.916 0.743 0.911 0.600 CB 1.709 46 residues pruned to eliminate duplicates Z: 47 66.918 2.521 1.060 0.738 0.891 0.565 CB 1.722 47 residues pruned to eliminate duplicates Z: 48 54.531 2.299 0.653 0.798 0.957 0.830 CB 1.684 48 residues pruned to eliminate duplicates Z: 93 86.265 2.408 0.829 0.776 0.957 0.761 CB 1.673 93 residues pruned to eliminate duplicates Z: 48 49.156 2.231 0.567 0.807 0.957 0.851 CB 1.640 48 residues pruned to eliminate duplicates Z: 46 56.241 2.287 0.734 0.821 0.956 0.800 CB 1.675 46 residues pruned to eliminate duplicates Z: 47 52.048 2.263 0.651 0.815 0.957 0.804 CB 1.633 47 residues pruned to eliminate duplicates Z: 95 87.174 2.390 0.891 0.776 0.936 0.691 CB 1.665 95 residues pruned to eliminate duplicates Z: 94 89.273 2.420 0.860 0.784 0.957 0.796 CB 1.673 94 residues pruned to eliminate duplicates Z: 94 88.761 2.433 0.846 0.784 0.946 0.796 CB 1.687 94 residues pruned to eliminate duplicates Z: 92 78.907 2.351 0.755 0.769 0.945 0.692 CB 1.671 92 residues pruned to eliminate duplicates Z: 47 50.240 2.223 0.723 0.803 0.913 0.674 CB 1.625 47 residues pruned to eliminate duplicates Z: 59 69.403 2.490 0.910 0.740 0.931 0.655 CB 1.660 59 residues pruned to eliminate duplicates Z: 12 18.263 2.128 1.034 0.652 0.727 0.182 CB 1.519 12 residues pruned to eliminate duplicates Z: 33 44.740 2.307 0.426 0.864 1.000 0.875 CB 1.763 33 residues pruned to eliminate duplicates Z: 33 46.111 2.303 0.450 0.851 1.000 0.906 CB 1.806 32 residues pruned to eliminate duplicates 6 1.128 1.460 0.032 0.137 0.600 0.600 CB 0.876 ? Z: 32 50.418 2.349 0.523 0.884 1.000 0.903 CB 1.828 32 residues pruned to eliminate duplicates Z: 31 44.743 2.314 0.458 0.873 1.000 0.933 CB 1.764 31 residues pruned to eliminate duplicates Z: 95 87.014 2.388 0.891 0.788 0.947 0.670 CB 1.629 95 residues pruned to eliminate duplicates Z: 32 52.062 2.345 0.625 0.871 1.000 0.968 CB 1.790 32 residues pruned to eliminate duplicates Z: 32 49.089 2.316 0.519 0.886 1.000 0.871 CB 1.809 32 residues pruned to eliminate duplicates Z: 49 56.067 2.263 0.817 0.791 0.917 0.792 CB 1.663 49 residues pruned to eliminate duplicates Z: 47 59.455 2.289 0.822 0.811 0.978 0.804 CB 1.638 47 residues pruned to eliminate duplicates Z: 30 58.265 2.312 0.800 0.912 1.000 0.828 CB 1.841 30 residues pruned to eliminate duplicates Z: 30 59.045 2.337 0.802 0.960 1.000 0.931 CB 1.783 30 residues pruned to eliminate duplicates Z: 30 67.871 2.359 0.969 0.956 1.000 0.931 CB 1.863 30 residues pruned to eliminate duplicates Z: 30 63.722 2.340 0.952 0.935 1.000 0.793 CB 1.805 30 residues pruned to eliminate duplicates Z: 30 57.039 2.330 0.730 0.960 1.000 0.966 CB 1.799 30 residues pruned to eliminate duplicates Z: 46 74.521 2.317 1.174 0.832 0.978 0.844 CB 1.693 46 residues pruned to eliminate duplicates Z: 29 65.570 2.391 0.950 0.960 0.964 0.964 CB 1.888 29 residues pruned to eliminate duplicates Z: 94 96.981 2.442 0.993 0.782 0.957 0.785 CB 1.684 94 residues pruned to eliminate duplicates Z: 95 94.076 2.409 0.990 0.785 0.947 0.734 CB 1.664 95 residues pruned to eliminate duplicates Z: 32 71.220 2.353 1.166 0.885 1.000 0.871 CB 1.813 32 residues pruned to eliminate duplicates Z: 30 70.161 2.347 1.065 0.956 1.000 0.897 CB 1.847 30 residues pruned to eliminate duplicates Z: 33 68.113 2.299 1.140 0.876 1.000 0.812 CB 1.778 33 residues pruned to eliminate duplicates Z: 30 70.389 2.327 1.114 0.953 1.000 0.724 CB 1.828 30 residues pruned to eliminate duplicates Z: 46 71.776 2.295 1.155 0.833 0.956 0.622 CB 1.699 46 residues pruned to eliminate duplicates Z: 47 72.195 2.292 1.211 0.836 0.957 0.739 CB 1.644 47 residues pruned to eliminate duplicates Z: 47 75.082 2.300 1.226 0.825 0.957 0.804 CB 1.706 47 residues pruned to eliminate duplicates Z: 30 73.616 2.322 1.241 0.958 1.000 0.621 CB 1.801 30 residues pruned to eliminate duplicates Z: 92 99.131 2.436 1.051 0.793 0.956 0.802 CB 1.683 92 residues pruned to eliminate duplicates Z: 32 68.376 2.349 1.122 0.890 1.000 0.871 CB 1.773 32 residues pruned to eliminate duplicates Z: 30 66.379 2.351 1.063 0.956 0.966 0.828 CB 1.808 30 residues pruned to eliminate duplicates Z: 36 64.825 2.270 1.146 0.829 0.971 0.571 CB 1.742 36 residues pruned to eliminate duplicates Z: 30 68.428 2.343 1.146 0.950 0.966 0.655 CB 1.806 30 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 12 D: 167 CC for partial structure against native data = 40.22 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.807, Connect. = 0.820 for dens.mod. cycle 3 = 0.300, Contrast = 0.824, Connect. = 0.823 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.826 for dens.mod. cycle 5 = 0.300, Contrast = 0.848, Connect. = 0.827 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.828 for dens.mod. cycle 7 = 0.300, Contrast = 0.859, Connect. = 0.829 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 0.866, Connect. = 0.830 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1194 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 59.966 2.447 0.712 0.954 1.000 0.962 CB 1.929 B: 30 54.859 2.368 0.563 0.950 1.000 0.966 CB 1.898 29 residues pruned to eliminate duplicates C: 30 47.037 2.309 0.404 0.953 1.000 0.897 CB 1.854 30 residues pruned to eliminate duplicates D: 22 48.798 2.447 0.565 0.924 1.000 0.905 CB 1.953 E: 30 43.765 2.348 0.450 0.941 0.966 0.862 CB 1.715 30 residues pruned to eliminate duplicates F: 30 57.421 2.330 0.818 0.954 0.966 0.862 CB 1.794 G: 28 59.759 2.391 0.755 0.953 1.000 0.889 CB 1.887 28 residues pruned to eliminate duplicates H: 19 46.886 2.538 0.800 0.888 1.000 0.944 CB 1.742 I: 30 53.015 2.321 0.641 0.950 1.000 0.897 CB 1.783 30 residues pruned to eliminate duplicates J: 19 42.275 2.420 0.837 0.892 1.000 0.944 CB 1.610 K: 30 59.795 2.346 0.829 0.952 1.000 0.966 CB 1.783 30 residues pruned to eliminate duplicates L: 29 64.593 2.368 0.969 0.933 0.964 0.857 CB 1.894 28 residues pruned to eliminate duplicates M: 23 42.405 2.456 0.392 0.904 1.000 0.909 CB 1.883 23 residues pruned to eliminate duplicates N: 22 44.725 2.454 0.590 0.922 0.952 0.857 CB 1.847 22 residues pruned to eliminate duplicates O: 30 57.978 2.330 0.787 0.933 1.000 0.931 CB 1.804 30 residues pruned to eliminate duplicates P: 23 44.842 2.525 0.481 0.882 0.955 0.818 CB 1.938 23 residues pruned to eliminate duplicates Q: 30 49.301 2.311 0.621 0.941 0.966 0.897 CB 1.756 30 residues pruned to eliminate duplicates R: 17 32.646 2.555 0.416 0.877 0.938 0.875 CB 1.747 17 residues pruned to eliminate duplicates S: 30 49.152 2.388 0.525 0.942 0.966 0.931 CB 1.800 29 residues pruned to eliminate duplicates T: 30 59.503 2.323 0.813 0.942 1.000 0.724 CB 1.820 30 residues pruned to eliminate duplicates U: 29 56.642 2.355 0.684 0.959 1.000 0.857 CB 1.850 29 residues pruned to eliminate duplicates V: 27 56.895 2.421 0.713 0.952 1.000 0.846 CB 1.853 29 residues pruned to eliminate duplicates W: 19 51.082 2.493 0.905 0.904 1.000 0.611 CB 1.806 16 residues pruned to eliminate duplicates X: 24 46.247 2.381 0.566 0.895 1.000 0.783 CB 1.854 22 residues pruned to eliminate duplicates Y: 18 46.302 2.502 0.895 0.919 1.000 0.882 CB 1.669 20 residues pruned to eliminate duplicates Z: 29 50.757 2.298 0.659 0.950 1.000 0.857 CB 1.735 29 residues pruned to eliminate duplicates Z: 19 46.789 2.528 0.853 0.890 1.000 0.889 CB 1.693 19 residues pruned to eliminate duplicates Z: 17 31.401 2.567 0.388 0.915 1.000 1.000 CB 1.557 17 residues pruned to eliminate duplicates Z: 30 48.828 2.370 0.548 0.945 0.966 0.897 CB 1.770 30 residues pruned to eliminate duplicates Z: 29 44.137 2.325 0.443 0.954 0.964 0.929 CB 1.775 29 residues pruned to eliminate duplicates Z: 17 38.624 2.568 0.824 0.887 0.938 0.875 CB 1.586 17 residues pruned to eliminate duplicates Z: 18 37.443 2.580 0.691 0.878 0.941 0.706 CB 1.605 18 residues pruned to eliminate duplicates Z: 15 34.548 2.608 0.405 0.945 1.000 1.000 CB 1.743 15 residues pruned to eliminate duplicates Z: 29 58.598 2.341 0.776 0.950 1.000 0.893 CB 1.836 29 residues pruned to eliminate duplicates Z: 18 53.305 2.607 1.037 0.917 1.000 0.765 CB 1.718 17 residues pruned to eliminate duplicates Z: 23 47.329 2.520 0.534 0.888 0.955 0.818 CB 1.970 23 residues pruned to eliminate duplicates Z: 30 51.973 2.317 0.630 0.945 1.000 0.897 CB 1.768 30 residues pruned to eliminate duplicates Z: 18 39.008 2.462 0.680 0.896 1.000 0.824 CB 1.638 18 residues pruned to eliminate duplicates Z: 23 44.377 2.526 0.473 0.864 0.955 0.818 CB 1.955 23 residues pruned to eliminate duplicates Z: 29 50.383 2.334 0.603 0.955 1.000 0.964 CB 1.750 29 residues pruned to eliminate duplicates Z: 15 44.733 2.289 0.998 0.927 1.000 0.857 CB 1.832 Z: 30 50.981 2.325 0.612 0.926 1.000 0.828 CB 1.772 30 residues pruned to eliminate duplicates Z: 15 37.584 2.297 0.845 0.877 0.929 0.643 CB 1.854 15 residues pruned to eliminate duplicates Z: 30 61.594 2.317 0.919 0.944 1.000 0.724 CB 1.781 30 residues pruned to eliminate duplicates Z: 30 51.668 2.331 0.653 0.922 1.000 0.828 CB 1.751 30 residues pruned to eliminate duplicates Z: 30 35.584 2.272 0.201 0.941 0.966 0.966 CB 1.740 30 residues pruned to eliminate duplicates Z: 18 46.877 2.548 1.016 0.898 1.000 0.941 CB 1.583 18 residues pruned to eliminate duplicates Z: 30 48.084 2.297 0.511 0.954 1.000 0.828 CB 1.769 30 residues pruned to eliminate duplicates Z: 31 63.680 2.327 0.961 0.955 1.000 0.933 CB 1.752 31 residues pruned to eliminate duplicates Z: 23 43.969 2.523 0.464 0.855 0.955 0.773 CB 1.962 23 residues pruned to eliminate duplicates Z: 22 43.662 2.547 0.385 0.904 0.952 0.810 CB 2.020 23 residues pruned to eliminate duplicates Z: 15 38.428 2.225 0.981 0.897 1.000 0.714 CB 1.668 15 residues pruned to eliminate duplicates Z: 17 38.007 2.605 0.783 0.892 0.938 0.938 CB 1.567 17 residues pruned to eliminate duplicates Z: 29 45.550 2.307 0.481 0.935 1.000 0.929 CB 1.756 29 residues pruned to eliminate duplicates Z: 30 56.811 2.339 0.771 0.952 0.966 0.862 CB 1.817 30 residues pruned to eliminate duplicates Z: 23 44.137 2.531 0.436 0.898 0.955 0.818 CB 1.941 23 residues pruned to eliminate duplicates Z: 14 41.866 2.339 1.153 0.908 0.923 0.692 CB 1.774 14 residues pruned to eliminate duplicates Z: 7 9.154 1.674 0.383 0.787 1.000 1.000 CB 1.254 Z: 15 52.971 2.264 1.406 0.927 1.000 0.571 CB 1.822 15 residues pruned to eliminate duplicates Z: 25 35.706 2.312 0.436 0.899 0.917 0.792 CB 1.712 Z: 17 32.759 2.580 0.460 0.896 1.000 0.812 CB 1.557 17 residues pruned to eliminate duplicates Z: 30 62.251 2.301 0.994 0.948 0.966 0.828 CB 1.802 31 residues pruned to eliminate duplicates Z: 24 44.768 2.368 0.597 0.899 1.000 0.870 CB 1.763 24 residues pruned to eliminate duplicates Z: 15 47.365 2.248 1.260 0.922 1.000 0.643 CB 1.753 15 residues pruned to eliminate duplicates Z: 30 51.826 2.287 0.681 0.944 1.000 0.897 CB 1.734 30 residues pruned to eliminate duplicates Z: 24 46.732 2.503 0.544 0.825 0.957 0.696 CB 1.990 24 residues pruned to eliminate duplicates Z: 27 49.246 2.435 0.619 0.941 0.923 0.808 CB 1.842 27 residues pruned to eliminate duplicates Z: 19 37.962 2.430 0.811 0.883 1.000 0.889 CB 1.470 19 residues pruned to eliminate duplicates Z: 25 39.215 2.368 0.598 0.866 0.875 0.792 CB 1.770 25 residues pruned to eliminate duplicates Z: 30 43.778 2.289 0.398 0.955 1.000 0.931 CB 1.745 30 residues pruned to eliminate duplicates Z: 30 59.813 2.324 0.922 0.955 1.000 0.931 CB 1.710 30 residues pruned to eliminate duplicates Z: 24 44.732 2.418 0.657 0.913 0.913 0.652 CB 1.805 25 residues pruned to eliminate duplicates Z: 29 63.376 2.362 0.917 0.963 1.000 0.893 CB 1.807 30 residues pruned to eliminate duplicates Z: 22 40.311 2.414 0.571 0.931 0.905 0.810 CB 1.792 22 residues pruned to eliminate duplicates Z: 19 41.112 2.439 0.774 0.896 1.000 0.889 CB 1.604 18 residues pruned to eliminate duplicates Z: 17 47.305 2.589 0.989 0.890 1.000 0.938 CB 1.651 19 residues pruned to eliminate duplicates Z: 17 38.137 2.540 0.784 0.896 0.938 0.812 CB 1.608 17 residues pruned to eliminate duplicates Z: 25 28.501 2.290 0.301 0.887 0.875 0.792 CB 1.610 25 residues pruned to eliminate duplicates Z: 17 36.863 2.597 0.582 0.910 0.938 0.938 CB 1.697 17 residues pruned to eliminate duplicates Z: 25 41.313 2.337 0.854 0.913 0.833 0.417 CB 1.653 25 residues pruned to eliminate duplicates Z: 30 52.752 2.347 0.684 0.951 0.966 0.828 CB 1.770 30 residues pruned to eliminate duplicates Z: 24 39.789 2.405 0.338 0.909 0.957 0.783 CB 1.913 24 residues pruned to eliminate duplicates Z: 23 50.185 2.526 0.589 0.851 1.000 0.773 CB 1.973 22 residues pruned to eliminate duplicates Z: 22 45.864 2.509 0.468 0.898 1.000 0.810 CB 1.944 22 residues pruned to eliminate duplicates Z: 13 37.073 2.403 0.881 0.915 1.000 0.667 CB 1.673 13 residues pruned to eliminate duplicates Z: 16 28.211 1.967 0.769 0.903 1.000 0.733 CB 1.491 Z: 17 42.893 2.549 0.857 0.901 1.000 0.875 CB 1.617 17 residues pruned to eliminate duplicates Z: 33 46.431 2.239 0.557 0.904 1.000 0.812 CB 1.678 33 residues pruned to eliminate duplicates Z: 23 51.038 2.395 0.691 0.892 1.000 0.682 CB 1.930 23 residues pruned to eliminate duplicates Z: 18 47.104 2.518 0.955 0.902 1.000 0.882 CB 1.656 18 residues pruned to eliminate duplicates Z: 14 28.452 2.193 0.683 0.904 0.923 0.923 CB 1.650 15 residues pruned to eliminate duplicates Z: 14 39.220 2.218 1.034 0.944 1.000 0.846 CB 1.670 15 residues pruned to eliminate duplicates Z: 23 44.747 2.356 0.855 0.909 0.909 0.636 CB 1.705 24 residues pruned to eliminate duplicates Z: 14 55.711 2.418 1.342 0.930 1.000 0.769 CB 1.907 15 residues pruned to eliminate duplicates Z: 25 42.347 2.364 0.617 0.908 0.917 0.750 CB 1.753 23 residues pruned to eliminate duplicates Z: 30 62.239 2.335 0.871 0.954 1.000 0.897 CB 1.819 30 residues pruned to eliminate duplicates Z: 22 40.275 2.446 0.532 0.925 0.952 0.857 CB 1.729 22 residues pruned to eliminate duplicates Z: 24 49.286 2.338 0.781 0.885 0.957 0.696 CB 1.862 24 residues pruned to eliminate duplicates Z: 23 41.338 2.481 0.400 0.903 0.955 0.818 CB 1.894 23 residues pruned to eliminate duplicates Z: 24 43.038 2.355 0.733 0.916 0.913 0.696 CB 1.701 24 residues pruned to eliminate duplicates Z: 19 37.653 2.488 0.628 0.913 0.944 0.889 CB 1.642 19 residues pruned to eliminate duplicates Z: 16 39.878 2.392 0.975 0.923 0.867 0.867 CB 1.768 16 residues pruned to eliminate duplicates Z: 14 44.121 2.188 1.327 0.939 1.000 0.846 CB 1.671 14 residues pruned to eliminate duplicates Z: 23 44.503 2.422 0.603 0.912 0.955 0.636 CB 1.813 23 residues pruned to eliminate duplicates Z: 25 34.613 2.317 0.457 0.882 0.917 0.792 CB 1.652 25 residues pruned to eliminate duplicates Z: 29 61.221 2.380 0.932 0.958 0.964 0.786 CB 1.790 29 residues pruned to eliminate duplicates Z: 30 63.239 2.339 0.922 0.948 1.000 0.897 CB 1.804 29 residues pruned to eliminate duplicates Z: 30 47.466 2.300 0.499 0.950 1.000 1.000 CB 1.762 30 residues pruned to eliminate duplicates Z: 15 32.114 2.171 0.795 0.905 1.000 0.571 CB 1.568 15 residues pruned to eliminate duplicates Z: 25 29.474 2.255 0.284 0.895 0.917 0.750 CB 1.625 25 residues pruned to eliminate duplicates Z: 17 40.994 2.588 0.781 0.905 0.938 0.875 CB 1.688 17 residues pruned to eliminate duplicates Z: 28 44.576 2.351 0.448 0.927 0.963 0.852 CB 1.834 28 residues pruned to eliminate duplicates Z: 19 44.225 2.480 1.067 0.692 1.000 0.778 CB 1.706 14 residues pruned to eliminate duplicates Z: 19 39.120 2.473 0.717 0.867 1.000 0.889 CB 1.588 19 residues pruned to eliminate duplicates Z: 14 32.774 2.205 0.709 0.934 1.000 1.000 CB 1.682 14 residues pruned to eliminate duplicates Z: 23 45.080 2.388 0.491 0.886 1.000 0.818 CB 1.949 23 residues pruned to eliminate duplicates Z: 24 38.780 2.448 0.281 0.857 1.000 0.739 CB 1.899 24 residues pruned to eliminate duplicates Z: 17 36.724 2.602 0.533 0.897 1.000 0.812 CB 1.648 17 residues pruned to eliminate duplicates Z: 23 31.475 2.357 0.362 0.902 0.909 0.727 CB 1.641 23 residues pruned to eliminate duplicates Z: 23 36.260 2.260 0.529 0.910 0.909 0.727 CB 1.745 23 residues pruned to eliminate duplicates Z: 28 40.671 2.276 0.451 0.806 0.963 0.778 CB 1.885 31 residues pruned to eliminate duplicates Z: 19 35.110 2.414 0.748 0.872 0.944 0.833 CB 1.513 19 residues pruned to eliminate duplicates Z: 17 45.154 2.586 1.005 0.910 0.938 0.938 CB 1.647 17 residues pruned to eliminate duplicates Z: 29 65.785 2.415 0.916 0.952 0.964 0.857 CB 1.919 29 residues pruned to eliminate duplicates Z: 30 58.642 2.309 0.887 0.943 1.000 0.897 CB 1.732 30 residues pruned to eliminate duplicates Z: 31 44.306 2.426 0.497 0.709 0.967 0.833 CB 1.906 31 residues pruned to eliminate duplicates Z: 22 26.591 2.243 0.515 0.696 0.952 0.667 CB 1.499 22 residues pruned to eliminate duplicates Z: 24 43.616 2.508 0.467 0.840 0.957 0.870 CB 1.928 24 residues pruned to eliminate duplicates Z: 25 48.431 2.356 0.799 0.883 0.958 0.708 CB 1.760 25 residues pruned to eliminate duplicates Z: 14 42.012 2.173 1.316 0.941 1.000 0.769 CB 1.606 14 residues pruned to eliminate duplicates Z: 6 9.780 1.888 0.373 0.805 1.000 0.800 C 1.293 6 residues pruned to eliminate duplicates Z: 27 66.036 2.419 1.018 0.953 1.000 0.731 CB 1.826 27 residues pruned to eliminate duplicates Z: 6 7.931 2.052 0.209 0.784 0.800 0.800 CB 1.392 Z: 21 52.202 2.422 0.838 0.951 1.000 0.850 CB 1.807 21 residues pruned to eliminate duplicates Z: 29 64.507 2.350 1.104 0.951 0.964 0.679 CB 1.762 29 residues pruned to eliminate duplicates Z: 15 30.797 2.073 0.775 0.928 1.000 0.786 CB 1.567 15 residues pruned to eliminate duplicates Z: 169 110.054 2.400 0.690 0.788 0.952 0.774 CB 1.706 183 residues pruned to eliminate duplicates Z: 30 71.806 2.329 1.241 0.953 0.966 0.690 CB 1.821 30 residues pruned to eliminate duplicates Z: 23 47.249 2.446 0.541 0.890 1.000 0.909 CB 1.923 23 residues pruned to eliminate duplicates Z: 17 35.134 2.470 0.536 0.931 1.000 0.938 CB 1.618 17 residues pruned to eliminate duplicates Z: 14 25.284 2.116 0.470 0.902 1.000 0.923 CB 1.608 14 residues pruned to eliminate duplicates Z: 18 45.223 2.477 0.918 0.904 1.000 0.824 CB 1.644 18 residues pruned to eliminate duplicates Z: 25 42.016 2.304 0.996 0.859 0.875 0.625 CB 1.568 25 residues pruned to eliminate duplicates Z: 29 60.432 2.395 0.870 0.952 0.964 0.786 CB 1.821 29 residues pruned to eliminate duplicates Z: 21 42.240 2.337 0.851 0.926 0.900 0.800 CB 1.701 21 residues pruned to eliminate duplicates Z: 14 43.212 2.195 1.347 0.937 1.000 0.769 CB 1.619 14 residues pruned to eliminate duplicates Z: 24 41.193 2.343 0.820 0.900 0.870 0.739 CB 1.655 24 residues pruned to eliminate duplicates Z: 15 31.057 2.225 0.639 0.909 1.000 1.000 CB 1.615 15 residues pruned to eliminate duplicates Z: 28 71.986 2.463 1.162 0.957 0.963 0.556 CB 1.855 28 residues pruned to eliminate duplicates Z: 18 40.056 2.500 0.629 0.912 1.000 0.824 CB 1.689 18 residues pruned to eliminate duplicates Z: 20 49.643 2.302 1.295 0.910 1.000 0.737 CB 1.528 20 residues pruned to eliminate duplicates Z: 14 31.846 2.162 0.803 0.926 1.000 0.846 CB 1.589 14 residues pruned to eliminate duplicates Z: 24 42.383 2.361 0.612 0.898 1.000 0.652 CB 1.660 24 residues pruned to eliminate duplicates Z: 15 26.031 2.019 0.539 0.932 1.000 0.929 CB 1.564 15 residues pruned to eliminate duplicates Z: 30 55.958 2.348 0.645 0.954 1.000 0.966 CB 1.851 30 residues pruned to eliminate duplicates Z: 29 46.843 2.397 0.841 0.785 0.929 0.750 CB 1.681 29 residues pruned to eliminate duplicates Z: 30 68.440 2.338 1.163 0.962 0.966 0.828 CB 1.780 30 residues pruned to eliminate duplicates Z: 14 45.017 2.223 1.248 0.898 1.000 0.462 CB 1.788 14 residues pruned to eliminate duplicates Z: 21 31.564 2.312 0.799 0.839 0.900 0.650 CB 1.408 21 residues pruned to eliminate duplicates Z: 17 26.897 2.333 0.243 0.880 1.000 0.812 CB 1.682 17 residues pruned to eliminate duplicates Z: 30 59.493 2.284 0.969 0.936 1.000 0.759 CB 1.711 30 residues pruned to eliminate duplicates Z: 17 44.631 2.512 0.765 0.936 1.000 1.000 CB 1.752 17 residues pruned to eliminate duplicates Z: 18 32.253 2.323 0.592 0.867 0.941 0.882 CB 1.644 18 residues pruned to eliminate duplicates Z: 26 37.613 2.349 0.427 0.899 0.960 0.880 CB 1.670 26 residues pruned to eliminate duplicates Z: 14 39.145 2.180 1.310 0.942 1.000 0.846 CB 1.495 14 residues pruned to eliminate duplicates Z: 25 46.831 2.493 0.534 0.828 0.958 0.833 CB 1.964 25 residues pruned to eliminate duplicates Z: 24 51.799 2.252 1.142 0.891 0.957 0.478 CB 1.682 24 residues pruned to eliminate duplicates Z: 30 70.357 2.337 1.207 0.936 1.000 0.759 CB 1.765 30 residues pruned to eliminate duplicates Z: 14 33.482 2.176 0.852 0.935 1.000 0.923 CB 1.607 14 residues pruned to eliminate duplicates Z: 9 10.855 1.757 0.456 0.879 1.000 0.750 CB 1.088 Z: 29 72.124 2.367 1.073 0.932 1.000 0.821 CB 1.939 29 residues pruned to eliminate duplicates Z: 30 50.330 2.295 0.580 0.959 1.000 1.000 CB 1.766 30 residues pruned to eliminate duplicates Z: 24 40.813 2.358 0.376 0.880 1.000 0.826 CB 1.901 24 residues pruned to eliminate duplicates Z: 30 34.843 2.277 0.217 0.927 0.966 0.897 CB 1.694 30 residues pruned to eliminate duplicates Z: 30 74.196 2.336 1.289 0.951 1.000 0.655 CB 1.776 30 residues pruned to eliminate duplicates Z: 12 8.180 1.796 0.249 0.597 0.818 0.636 CB 1.225 9 residues pruned to eliminate duplicates Z: 28 63.998 2.396 0.960 0.952 0.963 0.815 CB 1.875 28 residues pruned to eliminate duplicates Z: 66 63.052 2.351 0.671 0.811 0.923 0.815 CB 1.645 66 residues pruned to eliminate duplicates Z: 17 22.242 1.943 0.389 0.857 1.000 0.938 CB 1.518 17 residues pruned to eliminate duplicates Z: 30 63.382 2.324 0.917 0.945 1.000 0.897 CB 1.828 30 residues pruned to eliminate duplicates Z: 18 35.406 2.465 0.804 0.869 0.941 0.824 CB 1.499 18 residues pruned to eliminate duplicates Z: 29 70.418 2.404 1.142 0.957 0.964 0.679 CB 1.840 29 residues pruned to eliminate duplicates Z: 19 41.798 2.358 0.925 0.872 1.000 0.889 CB 1.581 19 residues pruned to eliminate duplicates Z: 23 48.971 2.436 0.811 0.931 0.955 0.727 CB 1.732 23 residues pruned to eliminate duplicates Z: 6 8.763 1.594 1.135 0.408 1.000 0.600 C 1.268 Z: 31 64.738 2.294 1.092 0.959 0.967 0.867 CB 1.746 31 residues pruned to eliminate duplicates Z: 9 9.991 1.727 0.418 0.871 1.000 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 18 43.479 2.522 0.836 0.878 1.000 0.824 CB 1.652 18 residues pruned to eliminate duplicates Z: 29 62.514 2.440 0.981 0.941 0.929 0.750 CB 1.826 29 residues pruned to eliminate duplicates Z: 30 70.742 2.326 1.221 0.945 1.000 0.793 CB 1.760 30 residues pruned to eliminate duplicates Z: 30 42.971 2.249 0.356 0.944 1.000 0.931 CB 1.811 30 residues pruned to eliminate duplicates Z: 20 27.479 2.269 0.783 0.805 0.895 0.789 CB 1.335 20 residues pruned to eliminate duplicates Z: 14 27.540 2.342 0.579 0.839 0.923 0.769 CB 1.672 14 residues pruned to eliminate duplicates Z: 17 27.216 2.203 1.030 0.771 0.875 0.875 CB 1.368 17 residues pruned to eliminate duplicates Z: 7 8.348 1.811 0.451 0.832 0.833 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 17 30.052 2.395 0.434 0.826 0.938 0.812 CB 1.760 17 residues pruned to eliminate duplicates Z: 30 47.006 2.266 0.391 0.949 1.000 1.000 CB 1.911 30 residues pruned to eliminate duplicates Z: 32 46.031 2.389 0.845 0.718 0.903 0.710 CB 1.705 32 residues pruned to eliminate duplicates Z: 28 65.639 2.392 0.986 0.949 1.000 0.741 CB 1.835 28 residues pruned to eliminate duplicates Z: 64 75.358 2.505 0.788 0.752 0.968 0.762 CB 1.749 64 residues pruned to eliminate duplicates Z: 30 47.191 2.344 0.496 0.923 1.000 0.966 CB 1.756 30 residues pruned to eliminate duplicates Z: 21 40.915 2.407 1.016 0.604 0.950 0.550 CB 1.797 21 residues pruned to eliminate duplicates Z: 8 7.909 1.756 0.344 0.853 0.857 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 40 64.942 2.415 1.221 0.748 0.897 0.718 CB 1.730 40 residues pruned to eliminate duplicates Z: 38 59.572 2.536 0.544 0.762 1.000 0.838 CB 1.981 38 residues pruned to eliminate duplicates Z: 8 8.828 1.715 0.293 0.857 1.000 0.857 CB 1.109 8 residues pruned to eliminate duplicates Z: 21 56.948 2.527 1.010 0.799 1.000 0.850 CB 1.930 21 residues pruned to eliminate duplicates Z: 29 36.481 2.327 0.108 0.960 1.000 0.893 CB 1.832 29 residues pruned to eliminate duplicates Z: 29 72.066 2.354 1.179 0.963 1.000 0.714 CB 1.815 29 residues pruned to eliminate duplicates Z: 24 36.407 2.343 0.936 0.677 0.957 0.652 CB 1.487 24 residues pruned to eliminate duplicates Z: 23 34.778 2.416 0.419 0.868 0.909 0.636 CB 1.740 23 residues pruned to eliminate duplicates Z: 24 38.630 2.375 0.312 0.892 0.957 0.913 CB 1.941 24 residues pruned to eliminate duplicates Z: 9 14.691 2.090 1.094 0.790 0.625 0.500 CB 1.472 9 residues pruned to eliminate duplicates Z: 32 48.009 2.468 0.558 0.696 0.968 0.806 CB 1.937 32 residues pruned to eliminate duplicates Z: 7 5.839 1.613 0.347 0.651 0.833 0.333 CB 1.143 Z: 17 40.099 2.362 0.748 0.889 0.938 0.750 CA 1.864 17 residues pruned to eliminate duplicates Z: 16 29.275 2.407 0.763 0.683 0.933 0.800 CB 1.613 Z: 31 57.425 2.212 1.062 0.930 1.000 0.567 CB 1.608 31 residues pruned to eliminate duplicates Z: 18 33.630 2.393 0.685 0.860 1.000 0.765 CB 1.487 18 residues pruned to eliminate duplicates Z: 6 4.559 1.669 0.160 0.640 1.000 0.600 CA 0.924 Z: 33 30.283 2.123 0.479 0.673 0.969 0.719 CB 1.500 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 35.639 2.323 0.587 0.838 0.917 0.792 CB 1.609 25 residues pruned to eliminate duplicates Z: 7 2.430 1.648 0.550 0.248 0.500 0.500 N 1.038 Z: 13 10.628 1.698 0.440 0.662 1.000 0.667 CB 1.080 13 residues pruned to eliminate duplicates Z: 57 55.608 2.361 0.599 0.723 0.964 0.804 CB 1.669 57 residues pruned to eliminate duplicates Z: 62 48.690 2.299 0.544 0.676 0.934 0.738 CB 1.597 62 residues pruned to eliminate duplicates Z: 114 73.240 2.325 0.502 0.748 0.965 0.743 CB 1.639 114 residues pruned to eliminate duplicates Z: 14 9.254 1.652 0.419 0.590 0.923 0.615 CB 1.088 14 residues pruned to eliminate duplicates Z: 14 10.245 1.683 0.532 0.548 0.923 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 8 11.232 1.755 0.582 0.868 1.000 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 61 54.061 2.337 0.657 0.710 0.917 0.733 CB 1.626 61 residues pruned to eliminate duplicates Z: 105 74.248 2.350 0.538 0.744 0.971 0.779 CB 1.668 105 residues pruned to eliminate duplicates Z: 12 15.866 1.864 0.666 0.696 1.000 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 23 36.241 2.513 0.203 0.875 0.955 0.773 CB 1.948 23 residues pruned to eliminate duplicates Z: 47 62.666 2.519 0.797 0.762 0.935 0.761 CB 1.730 47 residues pruned to eliminate duplicates Z: 85 73.339 2.385 0.579 0.772 0.964 0.738 CB 1.733 85 residues pruned to eliminate duplicates Z: 92 88.461 2.458 0.719 0.794 0.978 0.758 CB 1.735 92 residues pruned to eliminate duplicates Z: 44 70.829 2.575 0.824 0.804 0.953 0.767 CB 1.850 44 residues pruned to eliminate duplicates Z: 91 83.531 2.467 0.627 0.793 0.967 0.778 CB 1.756 91 residues pruned to eliminate duplicates Z: 91 90.765 2.476 0.737 0.804 0.956 0.811 CB 1.785 105 residues pruned to eliminate duplicates Z: 23 47.791 2.545 0.495 0.871 1.000 0.864 CB 1.955 23 residues pruned to eliminate duplicates Z: 46 61.714 2.551 0.615 0.770 0.978 0.778 CB 1.798 46 residues pruned to eliminate duplicates Z: 44 67.134 2.591 0.657 0.806 0.977 0.791 CB 1.869 44 residues pruned to eliminate duplicates Z: 24 46.704 2.393 0.542 0.901 1.000 0.826 CB 1.883 24 residues pruned to eliminate duplicates Z: 91 83.371 2.468 0.543 0.809 0.989 0.844 CB 1.782 91 residues pruned to eliminate duplicates Z: 45 58.810 2.558 0.552 0.787 0.977 0.818 CB 1.776 45 residues pruned to eliminate duplicates Z: 46 65.032 2.549 0.732 0.769 0.956 0.800 CB 1.810 46 residues pruned to eliminate duplicates Z: 46 67.491 2.557 0.726 0.779 0.978 0.822 CB 1.823 46 residues pruned to eliminate duplicates Z: 23 50.169 2.521 0.615 0.891 0.955 0.773 CB 1.979 23 residues pruned to eliminate duplicates Z: 91 85.403 2.472 0.645 0.791 0.967 0.789 CB 1.774 91 residues pruned to eliminate duplicates Z: 91 86.670 2.490 0.645 0.792 0.956 0.800 CB 1.807 91 residues pruned to eliminate duplicates Z: 22 48.415 2.559 0.548 0.893 0.952 0.905 CB 2.011 22 residues pruned to eliminate duplicates Z: 49 64.476 2.532 0.792 0.725 0.938 0.792 CB 1.786 49 residues pruned to eliminate duplicates Z: 89 90.779 2.515 0.680 0.802 0.977 0.773 CB 1.801 89 residues pruned to eliminate duplicates Z: 27 54.983 2.520 0.661 0.788 1.000 0.769 CB 2.000 27 residues pruned to eliminate duplicates Z: 44 70.808 2.581 0.777 0.808 0.977 0.860 CB 1.844 44 residues pruned to eliminate duplicates Z: 91 83.910 2.460 0.655 0.799 0.944 0.767 CB 1.770 91 residues pruned to eliminate duplicates Z: 85 74.684 2.471 0.544 0.767 0.940 0.833 CB 1.793 85 residues pruned to eliminate duplicates Z: 98 81.125 2.442 0.533 0.804 0.959 0.825 CB 1.759 98 residues pruned to eliminate duplicates Z: 45 62.047 2.571 0.595 0.793 0.977 0.841 CB 1.805 45 residues pruned to eliminate duplicates Z: 59 53.150 2.331 0.552 0.732 0.948 0.810 CB 1.652 44 residues pruned to eliminate duplicates Z: 19 44.550 2.528 0.782 0.895 1.000 0.944 CB 1.671 19 residues pruned to eliminate duplicates Z: 91 86.246 2.487 0.599 0.812 0.978 0.844 CB 1.782 91 residues pruned to eliminate duplicates Z: 91 88.830 2.482 0.676 0.799 0.967 0.778 CB 1.792 106 residues pruned to eliminate duplicates Z: 18 42.036 2.563 0.762 0.884 1.000 0.882 CB 1.631 18 residues pruned to eliminate duplicates Z: 89 80.262 2.448 0.619 0.785 0.955 0.784 CB 1.760 89 residues pruned to eliminate duplicates Z: 91 89.586 2.485 0.685 0.815 0.967 0.800 CB 1.775 91 residues pruned to eliminate duplicates Z: 96 86.113 2.448 0.676 0.781 0.958 0.747 CB 1.755 96 residues pruned to eliminate duplicates Z: 66 70.782 2.531 0.714 0.738 0.938 0.738 CB 1.741 66 residues pruned to eliminate duplicates Z: 47 62.265 2.523 0.716 0.751 0.957 0.739 CB 1.772 47 residues pruned to eliminate duplicates Z: 46 63.693 2.558 0.712 0.777 0.933 0.844 CB 1.819 46 residues pruned to eliminate duplicates Z: 18 47.567 2.552 0.911 0.893 1.000 0.882 CB 1.698 18 residues pruned to eliminate duplicates Z: 101 77.781 2.419 0.509 0.762 0.960 0.790 CB 1.759 101 residues pruned to eliminate duplicates Z: 91 85.853 2.485 0.635 0.803 0.967 0.778 CB 1.768 91 residues pruned to eliminate duplicates Z: 90 89.381 2.505 0.676 0.803 0.966 0.809 CB 1.792 90 residues pruned to eliminate duplicates Z: 67 74.790 2.544 0.717 0.744 0.970 0.833 CB 1.747 67 residues pruned to eliminate duplicates Z: 32 46.209 2.524 0.612 0.814 0.968 0.710 CB 1.604 32 residues pruned to eliminate duplicates Z: 124 86.113 2.357 0.580 0.778 0.959 0.756 CB 1.700 124 residues pruned to eliminate duplicates Z: 31 54.046 2.587 0.711 0.755 1.000 0.700 CB 1.776 31 residues pruned to eliminate duplicates Z: 123 91.811 2.383 0.633 0.776 0.975 0.697 CB 1.716 123 residues pruned to eliminate duplicates Z: 45 63.150 2.425 0.631 0.856 1.000 0.841 CB 1.775 45 residues pruned to eliminate duplicates Z: 92 89.130 2.448 0.735 0.792 0.967 0.747 CB 1.761 92 residues pruned to eliminate duplicates Z: 48 59.275 2.326 0.758 0.815 0.957 0.830 CB 1.680 48 residues pruned to eliminate duplicates Z: 70 82.132 2.535 0.868 0.752 0.957 0.797 CB 1.743 70 residues pruned to eliminate duplicates Z: 15 49.742 2.276 1.456 0.926 1.000 0.571 CB 1.669 15 residues pruned to eliminate duplicates Z: 90 88.037 2.493 0.663 0.808 0.966 0.764 CB 1.781 90 residues pruned to eliminate duplicates Z: 88 87.376 2.496 0.634 0.795 0.954 0.770 CB 1.859 88 residues pruned to eliminate duplicates Z: 15 50.816 2.271 1.372 0.918 1.000 0.643 CB 1.778 15 residues pruned to eliminate duplicates Z: 168 111.481 2.423 0.681 0.778 0.964 0.725 CB 1.719 168 residues pruned to eliminate duplicates Z: 16 44.950 2.444 1.232 0.789 1.000 0.600 CB 1.651 16 residues pruned to eliminate duplicates Z: 91 83.903 2.460 0.624 0.801 0.978 0.800 CB 1.741 91 residues pruned to eliminate duplicates Z: 90 89.658 2.489 0.716 0.802 0.955 0.843 CB 1.790 90 residues pruned to eliminate duplicates Z: 76 83.990 2.561 0.729 0.770 0.973 0.720 CB 1.771 76 residues pruned to eliminate duplicates Z: 125 94.253 2.462 0.680 0.767 0.944 0.726 CB 1.712 125 residues pruned to eliminate duplicates Z: 47 64.406 2.377 0.752 0.832 0.978 0.739 CB 1.750 47 residues pruned to eliminate duplicates Z: 75 90.286 2.585 0.814 0.782 0.973 0.757 CB 1.796 75 residues pruned to eliminate duplicates Z: 91 90.362 2.482 0.745 0.808 0.956 0.789 CB 1.759 91 residues pruned to eliminate duplicates Z: 30 54.514 2.326 0.718 0.915 0.966 0.759 CB 1.854 30 residues pruned to eliminate duplicates Z: 91 94.607 2.479 0.787 0.807 0.967 0.811 CB 1.782 91 residues pruned to eliminate duplicates Z: 54 62.400 2.334 0.758 0.796 0.981 0.755 CB 1.642 54 residues pruned to eliminate duplicates Z: 46 76.198 2.464 0.932 0.848 0.978 0.711 CB 1.810 46 residues pruned to eliminate duplicates Z: 93 95.922 2.439 0.843 0.791 0.978 0.772 CB 1.761 93 residues pruned to eliminate duplicates Z: 104 87.729 2.405 0.777 0.765 0.932 0.757 CB 1.716 104 residues pruned to eliminate duplicates Z: 91 94.609 2.487 0.779 0.817 0.967 0.778 CB 1.770 91 residues pruned to eliminate duplicates Z: 30 62.472 2.311 0.884 0.924 1.000 0.793 CB 1.870 30 residues pruned to eliminate duplicates Z: 90 101.602 2.499 0.943 0.800 0.955 0.708 CB 1.787 90 residues pruned to eliminate duplicates Z: 30 56.225 2.299 0.889 0.927 0.931 0.690 CB 1.809 30 residues pruned to eliminate duplicates Z: 46 82.321 2.452 1.055 0.846 1.000 0.711 CB 1.809 46 residues pruned to eliminate duplicates Z: 92 94.738 2.454 0.871 0.809 0.967 0.736 CB 1.708 92 residues pruned to eliminate duplicates Z: 91 99.223 2.479 0.873 0.808 0.967 0.789 CB 1.782 91 residues pruned to eliminate duplicates Z: 30 63.093 2.304 0.998 0.926 0.966 0.759 CB 1.848 30 residues pruned to eliminate duplicates Z: 45 82.113 2.445 1.066 0.872 1.000 0.727 CB 1.786 45 residues pruned to eliminate duplicates Z: 92 102.257 2.466 0.953 0.807 0.967 0.725 CB 1.761 92 residues pruned to eliminate duplicates Z: 45 78.539 2.446 1.067 0.864 0.955 0.750 CB 1.798 45 residues pruned to eliminate duplicates Z: 91 95.837 2.465 0.818 0.813 0.978 0.700 CB 1.756 91 residues pruned to eliminate duplicates Z: 89 101.252 2.525 0.908 0.806 0.955 0.739 CB 1.798 89 residues pruned to eliminate duplicates Z: 28 63.713 2.386 0.987 0.952 0.963 0.704 CB 1.849 28 residues pruned to eliminate duplicates Z: 34 61.131 2.325 0.956 0.885 0.970 0.788 CB 1.742 34 residues pruned to eliminate duplicates Z: 47 76.876 2.387 1.094 0.841 0.978 0.630 CB 1.729 47 residues pruned to eliminate duplicates Z: 93 97.572 2.455 0.869 0.797 0.967 0.793 CB 1.767 93 residues pruned to eliminate duplicates Z: 27 64.261 2.445 1.031 0.948 0.923 0.731 CB 1.899 27 residues pruned to eliminate duplicates Z: 77 67.942 2.347 0.656 0.773 0.947 0.763 CB 1.662 77 residues pruned to eliminate duplicates Z: 122 108.157 2.468 0.948 0.769 0.926 0.628 CB 1.741 122 residues pruned to eliminate duplicates Z: 97 96.652 2.439 0.916 0.760 0.958 0.719 CB 1.748 97 residues pruned to eliminate duplicates Z: 23 44.806 2.351 0.957 0.901 0.909 0.545 CB 1.630 39 residues pruned to eliminate duplicates Z: 24 44.818 2.412 1.104 0.807 0.913 0.739 CB 1.543 24 residues pruned to eliminate duplicates Z: 48 63.967 2.501 0.911 0.775 0.936 0.702 CB 1.636 48 residues pruned to eliminate duplicates Z: 51 59.360 2.452 0.963 0.742 0.880 0.700 CB 1.595 51 residues pruned to eliminate duplicates Z: 93 81.111 2.406 0.783 0.774 0.935 0.707 CB 1.655 93 residues pruned to eliminate duplicates Z: 94 81.376 2.396 0.789 0.789 0.925 0.753 CB 1.651 94 residues pruned to eliminate duplicates Z: 94 79.415 2.398 0.743 0.786 0.925 0.763 CB 1.656 94 residues pruned to eliminate duplicates Z: 49 61.519 2.436 0.864 0.749 0.938 0.688 CB 1.670 49 residues pruned to eliminate duplicates Z: 61 65.767 2.417 0.982 0.759 0.883 0.650 CB 1.594 61 residues pruned to eliminate duplicates Z: 51 59.167 2.460 0.924 0.722 0.900 0.720 CB 1.607 51 residues pruned to eliminate duplicates Z: 50 56.710 2.481 0.770 0.742 0.898 0.755 CB 1.653 50 residues pruned to eliminate duplicates Z: 95 80.161 2.384 0.722 0.784 0.957 0.755 CB 1.639 95 residues pruned to eliminate duplicates Z: 96 82.572 2.381 0.772 0.768 0.947 0.747 CB 1.671 96 residues pruned to eliminate duplicates Z: 94 82.825 2.409 0.781 0.782 0.914 0.763 CB 1.708 94 residues pruned to eliminate duplicates Z: 95 81.722 2.387 0.793 0.771 0.936 0.723 CB 1.655 95 residues pruned to eliminate duplicates Z: 53 63.426 2.449 0.934 0.713 0.942 0.712 CB 1.625 53 residues pruned to eliminate duplicates Z: 98 75.219 2.343 0.766 0.755 0.918 0.711 CB 1.603 98 residues pruned to eliminate duplicates Z: 49 62.790 2.515 0.855 0.739 0.938 0.646 CB 1.672 49 residues pruned to eliminate duplicates Z: 53 57.231 2.464 0.895 0.690 0.865 0.635 CB 1.650 53 residues pruned to eliminate duplicates Z: 102 77.730 2.343 0.731 0.744 0.950 0.752 CB 1.613 114 residues pruned to eliminate duplicates Z: 48 62.138 2.479 0.938 0.751 0.915 0.766 CB 1.649 48 residues pruned to eliminate duplicates Z: 73 67.455 2.403 0.747 0.761 0.889 0.819 CB 1.689 73 residues pruned to eliminate duplicates Z: 95 79.991 2.391 0.801 0.768 0.904 0.787 CB 1.671 95 residues pruned to eliminate duplicates Z: 51 62.952 2.446 0.931 0.734 0.940 0.680 CB 1.625 51 residues pruned to eliminate duplicates Z: 51 56.892 2.457 0.833 0.736 0.880 0.740 CB 1.643 51 residues pruned to eliminate duplicates Z: 51 64.881 2.478 0.950 0.720 0.940 0.680 CB 1.656 51 residues pruned to eliminate duplicates Z: 51 62.005 2.486 0.918 0.728 0.900 0.660 CB 1.665 51 residues pruned to eliminate duplicates Z: 94 88.591 2.408 0.896 0.780 0.946 0.763 CB 1.661 94 residues pruned to eliminate duplicates Z: 93 81.017 2.386 0.816 0.799 0.913 0.739 CB 1.644 93 residues pruned to eliminate duplicates Z: 92 79.665 2.372 0.775 0.785 0.945 0.758 CB 1.633 92 residues pruned to eliminate duplicates Z: 74 65.279 2.361 0.686 0.756 0.918 0.808 CB 1.665 74 residues pruned to eliminate duplicates Z: 95 83.701 2.388 0.802 0.786 0.947 0.755 CB 1.647 95 residues pruned to eliminate duplicates Z: 47 50.839 2.279 0.613 0.813 0.957 0.804 CB 1.623 47 residues pruned to eliminate duplicates Z: 46 52.550 2.309 0.580 0.810 0.956 0.733 CB 1.715 46 residues pruned to eliminate duplicates Z: 18 25.803 2.158 0.809 0.640 0.941 0.882 CB 1.494 18 residues pruned to eliminate duplicates Z: 94 83.256 2.398 0.771 0.780 0.957 0.742 CB 1.659 94 residues pruned to eliminate duplicates Z: 94 86.998 2.403 0.850 0.781 0.946 0.763 CB 1.674 94 residues pruned to eliminate duplicates Z: 61 70.205 2.424 1.008 0.760 0.900 0.617 CB 1.642 61 residues pruned to eliminate duplicates Z: 48 57.196 2.247 0.810 0.798 0.936 0.809 CB 1.688 48 residues pruned to eliminate duplicates Z: 47 55.319 2.258 0.694 0.830 0.957 0.826 CB 1.676 47 residues pruned to eliminate duplicates Z: 45 53.477 2.272 0.650 0.839 0.977 0.886 CB 1.643 45 residues pruned to eliminate duplicates Z: 64 65.538 2.402 0.910 0.738 0.921 0.683 CB 1.579 64 residues pruned to eliminate duplicates Z: 88 76.109 2.339 0.746 0.773 0.931 0.747 CB 1.686 88 residues pruned to eliminate duplicates Z: 47 52.985 2.252 0.691 0.794 0.957 0.804 CB 1.657 47 residues pruned to eliminate duplicates Z: 91 84.664 2.355 0.848 0.771 0.956 0.733 CB 1.689 91 residues pruned to eliminate duplicates Z: 32 50.020 2.321 0.588 0.886 1.000 0.968 CB 1.760 32 residues pruned to eliminate duplicates Z: 32 43.040 2.306 0.433 0.858 0.968 0.903 CB 1.779 32 residues pruned to eliminate duplicates Z: 47 58.249 2.281 0.812 0.811 0.957 0.804 CB 1.657 47 residues pruned to eliminate duplicates Z: 92 88.070 2.388 0.865 0.801 0.956 0.747 CB 1.667 92 residues pruned to eliminate duplicates Z: 32 48.557 2.315 0.524 0.887 1.000 0.903 CB 1.782 32 residues pruned to eliminate duplicates Z: 34 48.325 2.224 0.818 0.813 0.939 0.848 CB 1.687 34 residues pruned to eliminate duplicates Z: 97 88.733 2.365 0.971 0.755 0.958 0.719 CB 1.616 97 residues pruned to eliminate duplicates Z: 29 51.853 2.338 0.677 0.949 0.964 0.893 CB 1.789 29 residues pruned to eliminate duplicates Z: 49 62.245 2.255 0.929 0.813 0.958 0.646 CB 1.641 49 residues pruned to eliminate duplicates Z: 30 67.306 2.328 1.070 0.960 1.000 0.862 CB 1.776 30 residues pruned to eliminate duplicates Z: 30 61.631 2.332 0.931 0.935 1.000 0.759 CB 1.771 30 residues pruned to eliminate duplicates Z: 46 72.369 2.280 1.140 0.823 0.978 0.667 CB 1.709 46 residues pruned to eliminate duplicates Z: 89 90.824 2.378 0.965 0.786 0.943 0.727 CB 1.707 89 residues pruned to eliminate duplicates Z: 93 94.538 2.404 1.056 0.790 0.924 0.750 CB 1.673 93 residues pruned to eliminate duplicates Z: 28 70.041 2.380 1.202 0.953 0.963 0.704 CB 1.838 28 residues pruned to eliminate duplicates Z: 47 74.217 2.275 1.209 0.829 0.978 0.652 CB 1.675 48 residues pruned to eliminate duplicates Z: 30 70.587 2.326 1.171 0.953 1.000 0.690 CB 1.786 29 residues pruned to eliminate duplicates Z: 30 68.090 2.283 1.270 0.962 0.966 0.552 CB 1.728 30 residues pruned to eliminate duplicates Z: 30 73.723 2.336 1.267 0.958 1.000 0.586 CB 1.773 30 residues pruned to eliminate duplicates Z: 32 71.462 2.338 1.242 0.882 1.000 0.742 CB 1.772 32 residues pruned to eliminate duplicates Z: 31 64.138 2.254 1.262 0.946 0.967 0.567 CB 1.643 31 residues pruned to eliminate duplicates Z: 94 96.710 2.392 1.067 0.781 0.946 0.634 CB 1.673 94 residues pruned to eliminate duplicates Z: 94 95.743 2.406 1.035 0.794 0.957 0.688 CB 1.637 94 residues pruned to eliminate duplicates Z: 32 68.853 2.322 1.241 0.893 1.000 0.645 CB 1.706 32 residues pruned to eliminate duplicates Z: 73 85.262 2.398 1.086 0.787 0.944 0.667 CB 1.652 73 residues pruned to eliminate duplicates Z: 31 75.722 2.354 1.351 0.917 1.000 0.733 CB 1.763 31 residues pruned to eliminate duplicates Z: 29 76.115 2.359 1.271 0.957 1.000 0.536 CB 1.843 29 residues pruned to eliminate duplicates Z: 32 68.078 2.321 1.181 0.894 1.000 0.677 CB 1.733 32 residues pruned to eliminate duplicates Z: 33 66.887 2.266 1.252 0.860 1.000 0.531 CB 1.704 33 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 7 B: 168 CC for partial structure against native data = 37.11 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.681, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.815, Connect. = 0.817 for dens.mod. cycle 3 = 0.300, Contrast = 0.828, Connect. = 0.821 for dens.mod. cycle 4 = 0.300, Contrast = 0.843, Connect. = 0.823 for dens.mod. cycle 5 = 0.300, Contrast = 0.849, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.856, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 0.860, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.864, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.829 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1195 peaks > 0.5 sigma used to seed fragment search Space for about 286 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 58.481 2.416 0.719 0.941 0.964 0.786 CB 1.914 B: 23 43.280 2.483 0.448 0.886 1.000 0.864 CB 1.852 C: 30 47.343 2.310 0.502 0.923 1.000 0.759 CB 1.780 30 residues pruned to eliminate duplicates D: 30 61.261 2.337 0.894 0.957 1.000 0.862 CB 1.764 E: 18 44.435 2.592 0.994 0.886 0.941 0.824 CB 1.598 F: 29 45.889 2.410 0.436 0.954 0.964 0.893 CB 1.787 29 residues pruned to eliminate duplicates G: 30 58.098 2.333 0.745 0.937 1.000 0.793 CB 1.844 28 residues pruned to eliminate duplicates H: 23 48.701 2.479 0.732 0.917 0.909 0.818 CB 1.877 23 residues pruned to eliminate duplicates I: 23 44.639 2.436 0.550 0.898 1.000 0.773 CB 1.803 23 residues pruned to eliminate duplicates J: 17 49.575 2.629 1.046 0.903 0.938 0.812 CB 1.751 K: 30 52.395 2.320 0.600 0.910 1.000 0.862 CB 1.858 30 residues pruned to eliminate duplicates L: 31 53.009 2.267 0.782 0.907 0.967 0.800 CB 1.762 31 residues pruned to eliminate duplicates M: 23 54.338 2.572 0.544 0.947 1.000 0.773 CB 2.016 23 residues pruned to eliminate duplicates N: 18 43.631 2.595 0.897 0.894 0.941 0.882 CB 1.639 18 residues pruned to eliminate duplicates O: 30 48.840 2.289 0.584 0.953 1.000 0.897 CB 1.722 30 residues pruned to eliminate duplicates P: 24 41.492 2.427 0.529 0.860 0.957 0.783 CB 1.792 24 residues pruned to eliminate duplicates Q: 24 43.652 2.410 0.568 0.882 0.957 0.739 CB 1.822 24 residues pruned to eliminate duplicates R: 28 65.770 2.393 0.919 0.953 1.000 0.741 CB 1.898 30 residues pruned to eliminate duplicates S: 24 41.211 2.440 0.337 0.895 1.000 0.913 CB 1.888 24 residues pruned to eliminate duplicates T: 24 52.562 2.536 0.767 0.823 0.957 0.783 CB 1.933 23 residues pruned to eliminate duplicates U: 28 52.319 2.380 0.631 0.954 1.000 0.852 CB 1.784 28 residues pruned to eliminate duplicates V: 30 53.018 2.325 0.653 0.946 1.000 0.897 CB 1.772 30 residues pruned to eliminate duplicates W: 17 34.445 2.573 0.366 0.911 1.000 0.875 CB 1.736 17 residues pruned to eliminate duplicates X: 30 52.582 2.313 0.623 0.933 1.000 0.690 CB 1.816 30 residues pruned to eliminate duplicates Y: 30 64.494 2.333 0.920 0.953 1.000 0.724 CB 1.840 30 residues pruned to eliminate duplicates Z: 17 42.006 2.618 0.653 0.908 1.000 0.938 CB 1.722 17 residues pruned to eliminate duplicates Z: 27 59.598 2.379 0.806 0.963 1.000 0.923 CB 1.859 27 residues pruned to eliminate duplicates Z: 29 52.679 2.393 0.565 0.953 1.000 0.929 CB 1.829 29 residues pruned to eliminate duplicates Z: 30 41.347 2.310 0.250 0.952 1.000 0.966 CB 1.832 30 residues pruned to eliminate duplicates Z: 19 42.569 2.546 0.783 0.889 0.944 0.833 CB 1.686 18 residues pruned to eliminate duplicates Z: 17 42.757 2.611 0.882 0.905 0.938 0.875 CB 1.651 17 residues pruned to eliminate duplicates Z: 18 41.232 2.620 0.681 0.874 1.000 0.824 CB 1.652 18 residues pruned to eliminate duplicates Z: 18 40.891 2.574 0.664 0.905 1.000 0.941 CB 1.648 17 residues pruned to eliminate duplicates Z: 31 51.044 2.299 0.750 0.955 0.900 0.633 CB 1.768 31 residues pruned to eliminate duplicates Z: 30 49.883 2.323 0.549 0.950 1.000 0.862 CB 1.775 30 residues pruned to eliminate duplicates Z: 31 60.314 2.268 1.084 0.930 0.967 0.733 CB 1.686 30 residues pruned to eliminate duplicates Z: 30 62.392 2.292 0.957 0.951 1.000 0.793 CB 1.780 31 residues pruned to eliminate duplicates Z: 15 47.278 2.300 1.024 0.931 1.000 0.643 CB 1.897 Z: 17 47.349 2.601 1.151 0.908 0.938 0.750 CB 1.602 17 residues pruned to eliminate duplicates Z: 23 44.423 2.563 0.364 0.879 1.000 0.864 CB 1.964 23 residues pruned to eliminate duplicates Z: 30 51.432 2.312 0.537 0.942 1.000 0.897 CB 1.864 30 residues pruned to eliminate duplicates Z: 26 65.142 2.427 1.037 0.947 0.960 0.760 CB 1.896 26 residues pruned to eliminate duplicates Z: 30 63.687 2.341 0.961 0.956 0.966 0.724 CB 1.832 30 residues pruned to eliminate duplicates Z: 19 36.923 2.408 0.846 0.880 0.944 0.833 CB 1.502 19 residues pruned to eliminate duplicates Z: 18 41.057 2.589 0.696 0.911 0.941 0.941 CB 1.708 18 residues pruned to eliminate duplicates Z: 30 46.022 2.291 0.533 0.939 0.966 0.897 CB 1.750 30 residues pruned to eliminate duplicates Z: 30 46.534 2.324 0.427 0.934 1.000 0.862 CB 1.817 30 residues pruned to eliminate duplicates Z: 18 53.134 2.601 1.200 0.914 0.941 0.824 CB 1.693 18 residues pruned to eliminate duplicates Z: 23 40.869 2.494 0.371 0.896 0.955 0.818 CB 1.914 23 residues pruned to eliminate duplicates Z: 30 61.758 2.329 0.833 0.942 1.000 0.931 CB 1.862 30 residues pruned to eliminate duplicates Z: 23 44.543 2.520 0.482 0.881 0.955 0.818 CB 1.929 23 residues pruned to eliminate duplicates Z: 15 39.949 2.260 0.907 0.918 1.000 0.929 CB 1.748 15 residues pruned to eliminate duplicates Z: 30 56.112 2.335 0.811 0.948 0.966 0.828 CB 1.762 30 residues pruned to eliminate duplicates Z: 15 37.127 2.237 0.855 0.913 1.000 0.714 CB 1.691 15 residues pruned to eliminate duplicates Z: 24 38.176 2.422 0.383 0.858 0.957 0.870 CB 1.830 24 residues pruned to eliminate duplicates Z: 22 45.577 2.498 0.465 0.909 1.000 0.762 CB 1.929 23 residues pruned to eliminate duplicates Z: 19 37.444 2.484 0.600 0.879 0.944 0.778 CB 1.705 19 residues pruned to eliminate duplicates Z: 19 29.826 2.299 0.372 0.890 0.944 0.833 CB 1.697 19 residues pruned to eliminate duplicates Z: 30 58.036 2.373 0.835 0.948 0.966 0.759 CB 1.770 30 residues pruned to eliminate duplicates Z: 30 45.692 2.344 0.338 0.954 1.000 0.966 CB 1.861 30 residues pruned to eliminate duplicates Z: 23 49.356 2.559 0.579 0.867 1.000 0.818 CB 1.905 22 residues pruned to eliminate duplicates Z: 24 40.481 2.423 0.293 0.899 1.000 0.826 CB 1.926 24 residues pruned to eliminate duplicates Z: 18 41.950 2.573 0.767 0.890 1.000 0.882 CB 1.611 18 residues pruned to eliminate duplicates Z: 29 58.337 2.358 0.802 0.957 1.000 0.857 CB 1.781 29 residues pruned to eliminate duplicates Z: 15 46.879 2.274 1.117 0.906 1.000 0.429 CB 1.851 15 residues pruned to eliminate duplicates Z: 30 60.160 2.354 0.778 0.955 1.000 0.793 CB 1.835 30 residues pruned to eliminate duplicates Z: 23 51.131 2.447 0.711 0.890 1.000 0.864 CB 1.873 23 residues pruned to eliminate duplicates Z: 30 42.773 2.338 0.419 0.920 0.966 0.862 CB 1.746 30 residues pruned to eliminate duplicates Z: 24 40.879 2.300 0.573 0.904 0.957 0.783 CB 1.754 Z: 14 41.835 2.323 1.274 0.897 1.000 0.846 CB 1.572 14 residues pruned to eliminate duplicates Z: 15 37.391 2.313 1.015 0.846 0.929 0.714 CB 1.716 15 residues pruned to eliminate duplicates Z: 24 48.387 2.456 0.519 0.853 1.000 0.783 CB 1.999 24 residues pruned to eliminate duplicates Z: 25 31.965 2.280 0.409 0.867 0.875 0.750 CB 1.698 25 residues pruned to eliminate duplicates Z: 14 45.156 2.443 0.936 0.918 1.000 0.769 CB 1.868 14 residues pruned to eliminate duplicates Z: 15 31.693 2.216 0.581 0.934 1.000 0.929 CB 1.686 15 residues pruned to eliminate duplicates Z: 18 48.966 2.608 1.152 0.887 0.941 0.941 CB 1.621 18 residues pruned to eliminate duplicates Z: 19 45.654 2.551 0.854 0.897 0.944 0.944 CB 1.724 19 residues pruned to eliminate duplicates Z: 30 59.059 2.347 0.931 0.952 0.931 0.759 CB 1.790 30 residues pruned to eliminate duplicates Z: 17 40.309 2.559 0.816 0.895 0.938 0.938 CB 1.658 17 residues pruned to eliminate duplicates Z: 21 43.253 2.518 0.478 0.893 1.000 0.800 CB 1.865 21 residues pruned to eliminate duplicates Z: 14 30.581 2.179 0.719 0.928 1.000 1.000 CB 1.586 Z: 14 30.447 2.204 0.604 0.942 1.000 1.000 CB 1.657 14 residues pruned to eliminate duplicates Z: 29 61.013 2.356 0.866 0.945 1.000 0.857 CB 1.815 29 residues pruned to eliminate duplicates Z: 14 29.577 2.159 0.582 0.932 1.000 0.923 CB 1.678 14 residues pruned to eliminate duplicates Z: 23 45.716 2.353 0.858 0.907 0.909 0.773 CB 1.743 24 residues pruned to eliminate duplicates Z: 17 43.970 2.597 0.720 0.920 1.000 0.812 CB 1.733 17 residues pruned to eliminate duplicates Z: 21 43.978 2.355 0.731 0.941 0.950 0.800 CB 1.762 21 residues pruned to eliminate duplicates Z: 13 51.223 2.497 1.238 0.938 1.000 0.833 CB 1.840 14 residues pruned to eliminate duplicates Z: 24 36.899 2.251 0.542 0.901 0.913 0.826 CB 1.732 24 residues pruned to eliminate duplicates Z: 25 36.224 2.346 0.545 0.899 0.875 0.750 CB 1.666 25 residues pruned to eliminate duplicates Z: 19 40.936 2.469 0.763 0.902 1.000 0.778 CB 1.582 19 residues pruned to eliminate duplicates Z: 13 27.866 2.286 0.480 0.944 1.000 0.917 CB 1.646 13 residues pruned to eliminate duplicates Z: 22 35.975 2.271 0.496 0.939 0.952 0.810 CB 1.686 22 residues pruned to eliminate duplicates Z: 14 36.486 2.220 0.869 0.930 1.000 0.923 CB 1.706 14 residues pruned to eliminate duplicates Z: 24 39.580 2.462 0.332 0.823 1.000 0.826 CB 1.902 24 residues pruned to eliminate duplicates Z: 19 44.210 2.463 0.884 0.864 1.000 0.833 CB 1.646 19 residues pruned to eliminate duplicates Z: 24 44.410 2.315 0.649 0.939 0.957 0.739 CB 1.763 23 residues pruned to eliminate duplicates Z: 23 40.788 2.362 0.625 0.900 0.909 0.773 CB 1.780 24 residues pruned to eliminate duplicates Z: 29 67.621 2.371 0.991 0.959 1.000 0.857 CB 1.855 29 residues pruned to eliminate duplicates Z: 18 50.582 2.513 0.949 0.916 1.000 0.882 CB 1.768 17 residues pruned to eliminate duplicates Z: 30 56.554 2.322 0.875 0.946 0.966 0.897 CB 1.728 30 residues pruned to eliminate duplicates Z: 18 30.585 2.553 0.388 0.880 0.941 0.882 CB 1.611 18 residues pruned to eliminate duplicates Z: 25 40.029 2.265 0.851 0.861 0.875 0.792 CB 1.637 24 residues pruned to eliminate duplicates Z: 22 41.777 2.287 0.746 0.950 0.952 0.857 CB 1.653 22 residues pruned to eliminate duplicates Z: 25 33.877 2.277 0.538 0.874 0.875 0.833 CB 1.642 25 residues pruned to eliminate duplicates Z: 22 38.180 2.362 0.461 0.932 0.952 0.810 CB 1.770 22 residues pruned to eliminate duplicates Z: 26 41.208 2.418 0.430 0.819 0.960 0.720 CB 1.882 26 residues pruned to eliminate duplicates Z: 30 52.365 2.311 0.743 0.929 0.966 0.759 CB 1.749 30 residues pruned to eliminate duplicates Z: 21 41.374 2.377 0.645 0.951 0.950 0.900 CB 1.717 21 residues pruned to eliminate duplicates Z: 24 39.225 2.328 0.710 0.915 0.913 0.696 CB 1.590 24 residues pruned to eliminate duplicates Z: 23 37.810 2.394 0.405 0.926 0.955 0.818 CB 1.759 23 residues pruned to eliminate duplicates Z: 44 55.895 2.360 0.665 0.780 0.977 0.674 CB 1.735 58 residues pruned to eliminate duplicates Z: 30 47.757 2.327 0.481 0.952 1.000 1.000 CB 1.772 30 residues pruned to eliminate duplicates Z: 22 36.771 2.391 0.442 0.940 0.952 0.952 CB 1.697 22 residues pruned to eliminate duplicates Z: 22 31.727 2.461 0.069 0.912 1.000 0.905 CB 1.864 22 residues pruned to eliminate duplicates Z: 30 64.837 2.344 0.997 0.957 1.000 0.931 CB 1.765 30 residues pruned to eliminate duplicates Z: 24 42.464 2.532 0.408 0.844 0.957 0.826 CB 1.933 24 residues pruned to eliminate duplicates Z: 22 26.243 2.222 0.516 0.694 0.905 0.571 CB 1.573 22 residues pruned to eliminate duplicates Z: 68 65.680 2.515 0.590 0.750 0.910 0.761 CB 1.764 50 residues pruned to eliminate duplicates Z: 24 44.255 2.308 0.909 0.901 0.913 0.478 CB 1.638 24 residues pruned to eliminate duplicates Z: 29 64.451 2.335 0.974 0.924 1.000 0.500 CB 1.855 29 residues pruned to eliminate duplicates Z: 30 60.047 2.339 0.855 0.942 1.000 0.759 CB 1.782 30 residues pruned to eliminate duplicates Z: 20 30.739 2.363 0.566 0.821 0.947 0.684 CB 1.523 20 residues pruned to eliminate duplicates Z: 14 31.404 2.148 0.700 0.873 1.000 0.769 CB 1.738 14 residues pruned to eliminate duplicates Z: 89 76.818 2.412 0.592 0.770 0.955 0.795 CB 1.759 89 residues pruned to eliminate duplicates Z: 6 6.086 1.919 0.455 0.294 0.800 0.600 CA 1.534 Z: 15 41.243 2.096 1.198 0.945 1.000 0.929 CB 1.655 15 residues pruned to eliminate duplicates Z: 6 10.757 1.892 0.412 0.830 1.000 1.000 C 1.353 6 residues pruned to eliminate duplicates Z: 20 34.857 2.209 1.032 0.867 0.789 0.474 CB 1.651 20 residues pruned to eliminate duplicates Z: 24 42.595 2.282 0.879 0.909 0.913 0.522 CB 1.610 24 residues pruned to eliminate duplicates Z: 17 30.866 2.367 0.361 0.891 1.000 0.938 CB 1.722 17 residues pruned to eliminate duplicates Z: 24 40.861 2.298 0.802 0.889 0.957 0.826 CB 1.549 24 residues pruned to eliminate duplicates Z: 29 69.626 2.358 1.232 0.950 1.000 0.786 CB 1.723 29 residues pruned to eliminate duplicates Z: 24 34.404 2.290 0.535 0.880 0.870 0.652 CB 1.701 24 residues pruned to eliminate duplicates Z: 18 36.268 2.560 0.575 0.921 0.941 0.882 CB 1.631 18 residues pruned to eliminate duplicates Z: 33 43.775 2.328 0.324 0.867 1.000 0.875 CB 1.838 33 residues pruned to eliminate duplicates Z: 14 40.081 2.177 1.233 0.939 1.000 0.846 CB 1.589 14 residues pruned to eliminate duplicates Z: 22 41.792 2.245 0.902 0.930 0.952 0.762 CB 1.569 22 residues pruned to eliminate duplicates Z: 7 8.488 1.925 0.551 0.795 0.667 0.333 CB 1.344 Z: 29 71.337 2.383 1.081 0.920 1.000 0.571 CB 1.915 30 residues pruned to eliminate duplicates Z: 22 42.155 2.529 0.395 0.887 1.000 0.857 CB 1.879 22 residues pruned to eliminate duplicates Z: 17 24.494 2.517 0.121 0.908 0.938 0.875 CB 1.645 17 residues pruned to eliminate duplicates Z: 25 49.263 2.305 0.967 0.938 0.917 0.792 CB 1.682 24 residues pruned to eliminate duplicates Z: 24 44.542 2.222 1.008 0.910 0.870 0.652 CB 1.697 24 residues pruned to eliminate duplicates Z: 18 34.895 2.351 0.365 0.932 1.000 1.000 CB 1.841 18 residues pruned to eliminate duplicates Z: 13 39.542 2.281 1.251 0.929 1.000 0.833 CB 1.555 13 residues pruned to eliminate duplicates Z: 30 60.033 2.318 1.020 0.935 0.931 0.655 CB 1.782 29 residues pruned to eliminate duplicates Z: 21 48.499 2.369 0.853 0.949 0.950 0.950 CB 1.794 21 residues pruned to eliminate duplicates Z: 30 67.775 2.331 1.102 0.945 1.000 0.655 CB 1.777 30 residues pruned to eliminate duplicates Z: 11 17.230 2.027 0.418 0.878 0.900 0.800 CB 1.529 11 residues pruned to eliminate duplicates Z: 15 28.521 2.030 0.888 0.864 1.000 0.571 CB 1.458 15 residues pruned to eliminate duplicates Z: 24 41.209 2.491 0.353 0.827 1.000 0.696 CB 1.920 24 residues pruned to eliminate duplicates Z: 31 63.064 2.288 1.034 0.940 1.000 0.667 CB 1.718 31 residues pruned to eliminate duplicates Z: 30 66.041 2.330 1.003 0.940 1.000 0.793 CB 1.825 30 residues pruned to eliminate duplicates Z: 65 72.370 2.402 0.750 0.824 0.953 0.844 CB 1.706 63 residues pruned to eliminate duplicates Z: 28 42.371 2.380 0.830 0.792 0.889 0.741 CB 1.631 28 residues pruned to eliminate duplicates Z: 19 51.980 2.422 1.276 0.931 1.000 0.722 CB 1.554 19 residues pruned to eliminate duplicates Z: 15 43.211 2.083 1.318 0.951 1.000 0.786 CB 1.649 15 residues pruned to eliminate duplicates Z: 30 71.297 2.342 1.175 0.963 1.000 0.793 CB 1.776 30 residues pruned to eliminate duplicates Z: 19 35.712 2.481 0.820 0.859 0.889 0.889 CB 1.544 19 residues pruned to eliminate duplicates Z: 23 33.944 2.335 0.462 0.898 0.864 0.773 CB 1.757 23 residues pruned to eliminate duplicates Z: 6 7.890 1.706 0.798 0.787 0.800 0.600 CA 1.117 6 residues pruned to eliminate duplicates Z: 13 30.239 2.243 0.699 0.880 1.000 0.583 CB 1.660 13 residues pruned to eliminate duplicates Z: 23 38.228 2.526 0.294 0.858 0.955 0.818 CB 1.923 23 residues pruned to eliminate duplicates Z: 30 55.014 2.335 0.664 0.945 1.000 0.966 CB 1.819 30 residues pruned to eliminate duplicates Z: 32 45.565 2.302 0.381 0.895 1.000 0.935 CB 1.846 32 residues pruned to eliminate duplicates Z: 30 73.685 2.366 1.196 0.953 1.000 0.862 CB 1.813 30 residues pruned to eliminate duplicates Z: 31 43.628 2.226 0.523 0.931 1.000 0.933 CB 1.642 31 residues pruned to eliminate duplicates Z: 30 62.534 2.282 1.003 0.900 0.966 0.724 CB 1.880 30 residues pruned to eliminate duplicates Z: 30 42.106 2.307 0.209 0.948 1.000 0.966 CB 1.936 30 residues pruned to eliminate duplicates Z: 14 31.686 2.136 0.658 0.922 1.000 0.846 CB 1.746 14 residues pruned to eliminate duplicates Z: 25 37.467 2.245 0.856 0.914 0.875 0.667 CB 1.483 25 residues pruned to eliminate duplicates Z: 29 67.671 2.404 1.055 0.942 0.964 0.714 CB 1.862 29 residues pruned to eliminate duplicates Z: 16 40.572 2.563 0.499 0.947 1.000 1.000 CB 1.885 16 residues pruned to eliminate duplicates Z: 30 72.742 2.324 1.289 0.954 1.000 0.586 CB 1.747 30 residues pruned to eliminate duplicates Z: 24 38.736 2.274 0.733 0.905 0.913 0.826 CB 1.598 24 residues pruned to eliminate duplicates Z: 6 4.621 1.502 0.166 0.836 1.000 1.000 CA 0.883 Z: 28 71.347 2.378 1.066 0.949 1.000 0.778 CB 1.928 29 residues pruned to eliminate duplicates Z: 14 32.817 2.188 0.675 0.925 1.000 0.923 CB 1.743 14 residues pruned to eliminate duplicates Z: 28 69.062 2.373 1.079 0.952 0.963 0.778 CB 1.927 28 residues pruned to eliminate duplicates Z: 20 46.830 2.425 1.253 0.653 0.947 0.474 CB 1.799 20 residues pruned to eliminate duplicates Z: 18 41.058 2.499 0.843 0.884 1.000 0.471 CB 1.563 18 residues pruned to eliminate duplicates Z: 15 35.785 2.262 0.687 0.899 1.000 0.786 CB 1.791 15 residues pruned to eliminate duplicates Z: 17 20.807 2.020 0.177 0.863 1.000 0.938 CB 1.606 17 residues pruned to eliminate duplicates Z: 23 50.663 2.403 0.804 0.926 0.955 0.727 CB 1.829 23 residues pruned to eliminate duplicates Z: 17 33.505 2.433 0.421 0.852 1.000 0.875 CB 1.793 17 residues pruned to eliminate duplicates Z: 21 72.474 2.543 1.252 0.951 1.000 0.850 CB 1.950 21 residues pruned to eliminate duplicates Z: 12 28.781 2.480 0.649 0.836 0.909 0.727 CB 1.747 12 residues pruned to eliminate duplicates Z: 20 41.365 2.555 0.321 0.883 1.000 0.895 CB 2.033 20 residues pruned to eliminate duplicates Z: 9 24.325 2.073 1.075 0.833 1.000 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 31 45.159 2.342 0.418 0.906 1.000 0.967 CB 1.766 31 residues pruned to eliminate duplicates Z: 18 31.305 2.370 0.582 0.897 0.941 0.882 CB 1.539 18 residues pruned to eliminate duplicates Z: 37 56.200 2.612 0.512 0.750 0.972 0.778 CB 1.952 37 residues pruned to eliminate duplicates Z: 9 2.469 1.437 0.315 0.320 0.500 0.375 N 1.126 Z: 36 59.055 2.618 0.582 0.736 1.000 0.800 CB 1.951 36 residues pruned to eliminate duplicates Z: 7 13.653 1.947 0.836 0.528 1.000 0.667 C 1.517 7 residues pruned to eliminate duplicates Z: 14 32.959 2.048 1.259 0.863 1.000 0.462 CB 1.450 14 residues pruned to eliminate duplicates Z: 36 58.909 2.384 1.035 0.756 0.943 0.714 CB 1.732 36 residues pruned to eliminate duplicates Z: 21 33.450 2.277 0.435 0.817 1.000 0.950 CB 1.738 21 residues pruned to eliminate duplicates Z: 13 37.154 2.482 0.808 0.811 1.000 0.833 CB 1.824 13 residues pruned to eliminate duplicates Z: 9 7.162 1.567 0.479 0.851 0.875 0.750 CB 0.924 Z: 17 21.910 1.983 0.359 0.848 1.000 0.938 CB 1.508 17 residues pruned to eliminate duplicates Z: 13 45.902 2.249 1.406 0.943 1.000 0.667 CB 1.697 13 residues pruned to eliminate duplicates Z: 18 51.935 2.623 1.041 0.908 1.000 0.941 CB 1.671 18 residues pruned to eliminate duplicates Z: 31 44.259 2.479 0.506 0.707 0.967 0.800 CB 1.856 31 residues pruned to eliminate duplicates Z: 11 7.323 1.634 0.224 0.650 1.000 0.600 CB 1.007 8 residues pruned to eliminate duplicates Z: 20 34.639 2.284 0.358 0.893 1.000 1.000 CB 1.839 20 residues pruned to eliminate duplicates Z: 68 63.706 2.394 0.625 0.783 0.940 0.821 CB 1.658 68 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 48 60.502 2.468 0.847 0.752 0.915 0.745 CB 1.691 53 residues pruned to eliminate duplicates Z: 23 31.338 2.444 0.176 0.886 0.909 0.909 CB 1.845 23 residues pruned to eliminate duplicates Z: 24 39.119 2.497 0.342 0.815 0.957 0.783 CB 1.935 24 residues pruned to eliminate duplicates Z: 46 60.808 2.560 0.722 0.758 0.911 0.778 CB 1.794 46 residues pruned to eliminate duplicates Z: 23 42.563 2.526 0.439 0.859 0.955 0.818 CB 1.924 23 residues pruned to eliminate duplicates Z: 69 76.493 2.577 0.729 0.749 0.926 0.721 CB 1.800 69 residues pruned to eliminate duplicates Z: 13 20.631 2.105 0.622 0.824 0.917 0.917 CB 1.437 13 residues pruned to eliminate duplicates Z: 44 68.336 2.604 0.663 0.798 1.000 0.884 CB 1.855 44 residues pruned to eliminate duplicates Z: 168 112.039 2.437 0.655 0.787 0.958 0.808 CB 1.743 180 residues pruned to eliminate duplicates Z: 23 50.350 2.439 0.640 0.869 1.000 0.818 CB 1.961 24 residues pruned to eliminate duplicates Z: 23 46.984 2.470 0.626 0.910 0.955 0.773 CB 1.854 23 residues pruned to eliminate duplicates Z: 91 87.993 2.484 0.702 0.789 0.956 0.811 CB 1.781 91 residues pruned to eliminate duplicates Z: 90 89.610 2.518 0.636 0.805 0.978 0.798 CB 1.808 90 residues pruned to eliminate duplicates Z: 90 86.962 2.507 0.590 0.809 0.966 0.809 CB 1.827 90 residues pruned to eliminate duplicates Z: 90 82.899 2.516 0.503 0.805 0.978 0.831 CB 1.822 90 residues pruned to eliminate duplicates Z: 169 94.897 2.407 0.547 0.758 0.923 0.756 CB 1.694 169 residues pruned to eliminate duplicates Z: 91 86.788 2.501 0.587 0.806 0.978 0.789 CB 1.804 91 residues pruned to eliminate duplicates Z: 91 90.009 2.496 0.655 0.804 0.967 0.767 CB 1.823 91 residues pruned to eliminate duplicates Z: 67 72.606 2.531 0.791 0.713 0.924 0.727 CB 1.759 67 residues pruned to eliminate duplicates Z: 166 108.776 2.416 0.657 0.772 0.958 0.782 CB 1.737 166 residues pruned to eliminate duplicates Z: 45 62.352 2.587 0.688 0.773 0.932 0.795 CB 1.814 45 residues pruned to eliminate duplicates Z: 48 58.486 2.499 0.708 0.732 0.936 0.745 CB 1.733 48 residues pruned to eliminate duplicates Z: 45 68.830 2.595 0.823 0.784 0.955 0.818 CB 1.789 45 residues pruned to eliminate duplicates Z: 168 109.649 2.433 0.691 0.775 0.940 0.766 CB 1.721 167 residues pruned to eliminate duplicates Z: 6 5.783 1.816 0.284 0.646 0.800 0.600 CA 1.210 6 residues pruned to eliminate duplicates Z: 45 68.845 2.601 0.808 0.788 0.955 0.886 CB 1.796 45 residues pruned to eliminate duplicates Z: 98 86.428 2.466 0.597 0.793 0.969 0.814 CB 1.779 98 residues pruned to eliminate duplicates Z: 91 84.736 2.485 0.596 0.799 0.967 0.811 CB 1.793 91 residues pruned to eliminate duplicates Z: 51 54.446 2.452 0.623 0.699 0.920 0.760 CB 1.753 51 residues pruned to eliminate duplicates Z: 69 79.452 2.567 0.758 0.762 0.956 0.824 CB 1.770 69 residues pruned to eliminate duplicates Z: 19 36.823 2.509 0.595 0.880 0.944 0.944 CB 1.664 19 residues pruned to eliminate duplicates Z: 92 84.510 2.470 0.606 0.799 0.978 0.791 CB 1.758 92 residues pruned to eliminate duplicates Z: 91 86.232 2.482 0.647 0.803 0.956 0.789 CB 1.787 91 residues pruned to eliminate duplicates Z: 45 62.503 2.594 0.711 0.779 0.932 0.864 CB 1.781 45 residues pruned to eliminate duplicates Z: 164 98.479 2.372 0.662 0.759 0.920 0.779 CB 1.688 164 residues pruned to eliminate duplicates Z: 123 82.127 2.446 0.547 0.739 0.918 0.680 CB 1.727 123 residues pruned to eliminate duplicates Z: 91 85.131 2.494 0.626 0.801 0.956 0.867 CB 1.780 91 residues pruned to eliminate duplicates Z: 45 64.281 2.560 0.705 0.788 0.955 0.818 CB 1.805 45 residues pruned to eliminate duplicates Z: 43 62.761 2.606 0.550 0.803 0.976 0.857 CB 1.885 43 residues pruned to eliminate duplicates Z: 68 72.740 2.578 0.699 0.748 0.925 0.776 CB 1.757 68 residues pruned to eliminate duplicates Z: 125 94.555 2.477 0.686 0.748 0.935 0.758 CB 1.742 125 residues pruned to eliminate duplicates Z: 90 86.588 2.518 0.579 0.812 0.966 0.831 CB 1.822 90 residues pruned to eliminate duplicates Z: 90 84.813 2.511 0.588 0.800 0.966 0.798 CB 1.795 90 residues pruned to eliminate duplicates Z: 90 88.135 2.511 0.688 0.794 0.944 0.820 CB 1.805 90 residues pruned to eliminate duplicates Z: 123 96.481 2.481 0.629 0.774 0.967 0.803 CB 1.753 123 residues pruned to eliminate duplicates Z: 91 84.944 2.488 0.581 0.802 0.978 0.822 CB 1.787 91 residues pruned to eliminate duplicates Z: 68 75.449 2.564 0.706 0.754 0.940 0.746 CB 1.787 68 residues pruned to eliminate duplicates Z: 83 87.217 2.585 0.677 0.790 0.939 0.793 CB 1.834 83 residues pruned to eliminate duplicates Z: 91 87.518 2.495 0.636 0.804 0.956 0.800 CB 1.814 91 residues pruned to eliminate duplicates Z: 50 61.136 2.358 0.728 0.783 0.980 0.714 CB 1.706 50 residues pruned to eliminate duplicates Z: 46 61.726 2.442 0.583 0.830 0.978 0.800 CB 1.831 46 residues pruned to eliminate duplicates Z: 169 107.746 2.424 0.668 0.773 0.929 0.798 CB 1.739 169 residues pruned to eliminate duplicates Z: 56 55.393 2.325 0.614 0.766 0.945 0.818 CB 1.664 56 residues pruned to eliminate duplicates Z: 47 61.570 2.417 0.577 0.826 0.978 0.826 CB 1.835 47 residues pruned to eliminate duplicates Z: 47 57.637 2.389 0.614 0.822 0.935 0.761 CB 1.783 47 residues pruned to eliminate duplicates Z: 91 87.667 2.489 0.622 0.807 0.978 0.822 CB 1.790 91 residues pruned to eliminate duplicates Z: 102 89.537 2.436 0.680 0.762 0.960 0.752 CB 1.796 102 residues pruned to eliminate duplicates Z: 16 40.406 2.426 1.225 0.781 0.933 0.600 CB 1.617 16 residues pruned to eliminate duplicates Z: 46 62.781 2.429 0.640 0.844 0.956 0.822 CB 1.830 46 residues pruned to eliminate duplicates Z: 45 63.224 2.437 0.611 0.868 0.977 0.909 CB 1.816 45 residues pruned to eliminate duplicates Z: 23 54.279 2.561 1.140 0.758 1.000 0.636 CB 1.679 23 residues pruned to eliminate duplicates Z: 90 97.341 2.524 0.762 0.804 0.978 0.820 CB 1.821 90 residues pruned to eliminate duplicates Z: 91 91.787 2.498 0.719 0.813 0.967 0.789 CB 1.775 91 residues pruned to eliminate duplicates Z: 77 82.827 2.438 0.803 0.791 0.974 0.711 CB 1.720 77 residues pruned to eliminate duplicates Z: 46 69.291 2.461 0.787 0.817 0.978 0.667 CB 1.823 46 residues pruned to eliminate duplicates Z: 47 64.288 2.422 0.690 0.806 0.978 0.739 CB 1.813 47 residues pruned to eliminate duplicates Z: 168 118.975 2.438 0.774 0.785 0.958 0.749 CB 1.729 168 residues pruned to eliminate duplicates Z: 91 101.673 2.495 0.922 0.802 0.956 0.733 CB 1.796 91 residues pruned to eliminate duplicates Z: 60 66.833 2.287 0.950 0.726 0.949 0.576 CB 1.677 60 residues pruned to eliminate duplicates Z: 90 103.203 2.521 0.899 0.811 0.966 0.764 CB 1.804 90 residues pruned to eliminate duplicates Z: 168 117.080 2.439 0.787 0.781 0.940 0.737 CB 1.726 168 residues pruned to eliminate duplicates Z: 98 98.696 2.469 0.842 0.786 0.969 0.794 CB 1.768 98 residues pruned to eliminate duplicates Z: 91 102.936 2.497 0.890 0.812 0.978 0.733 CB 1.793 91 residues pruned to eliminate duplicates Z: 83 106.980 2.598 0.932 0.793 0.976 0.671 CB 1.866 83 residues pruned to eliminate duplicates Z: 92 98.325 2.477 0.821 0.796 0.989 0.703 CB 1.782 92 residues pruned to eliminate duplicates Z: 91 102.348 2.490 0.891 0.812 0.978 0.733 CB 1.786 91 residues pruned to eliminate duplicates Z: 27 69.159 2.461 1.031 0.953 0.962 0.692 CB 1.942 27 residues pruned to eliminate duplicates Z: 90 100.768 2.529 0.822 0.809 0.978 0.753 CB 1.812 90 residues pruned to eliminate duplicates Z: 48 74.853 2.396 1.107 0.817 0.979 0.681 CB 1.678 48 residues pruned to eliminate duplicates Z: 92 99.499 2.483 0.891 0.794 0.967 0.769 CB 1.775 92 residues pruned to eliminate duplicates Z: 93 94.386 2.473 0.825 0.793 0.967 0.728 CB 1.744 93 residues pruned to eliminate duplicates Z: 48 77.361 2.396 1.120 0.806 0.957 0.745 CB 1.777 48 residues pruned to eliminate duplicates Z: 90 106.190 2.511 0.986 0.807 0.966 0.753 CB 1.787 90 residues pruned to eliminate duplicates Z: 91 103.292 2.500 0.938 0.805 0.967 0.722 CB 1.782 91 residues pruned to eliminate duplicates Z: 160 114.707 2.396 0.843 0.767 0.950 0.755 CB 1.711 160 residues pruned to eliminate duplicates Z: 92 102.395 2.471 0.944 0.807 0.967 0.725 CB 1.767 92 residues pruned to eliminate duplicates Z: 90 108.225 2.524 0.972 0.809 0.978 0.753 CB 1.802 90 residues pruned to eliminate duplicates Z: 90 100.301 2.519 0.880 0.812 0.966 0.764 CB 1.771 90 residues pruned to eliminate duplicates Z: 47 83.398 2.412 1.195 0.829 0.957 0.696 CB 1.827 47 residues pruned to eliminate duplicates Z: 99 98.688 2.436 0.886 0.784 0.959 0.776 CB 1.762 99 residues pruned to eliminate duplicates Z: 150 114.462 2.425 0.905 0.759 0.946 0.711 CB 1.704 150 residues pruned to eliminate duplicates Z: 53 73.444 2.325 1.029 0.821 0.962 0.615 CB 1.700 53 residues pruned to eliminate duplicates Z: 77 59.958 2.331 0.581 0.758 0.895 0.724 CB 1.658 77 residues pruned to eliminate duplicates Z: 95 78.951 2.355 0.844 0.752 0.915 0.660 CB 1.638 95 residues pruned to eliminate duplicates Z: 95 81.777 2.372 0.787 0.786 0.947 0.798 CB 1.635 95 residues pruned to eliminate duplicates Z: 80 66.528 2.300 0.772 0.729 0.937 0.696 CB 1.596 80 residues pruned to eliminate duplicates Z: 95 77.002 2.386 0.717 0.779 0.904 0.798 CB 1.676 95 residues pruned to eliminate duplicates Z: 92 84.728 2.407 0.811 0.787 0.956 0.802 CB 1.656 92 residues pruned to eliminate duplicates Z: 91 77.479 2.326 0.778 0.771 0.944 0.722 CB 1.644 91 residues pruned to eliminate duplicates Z: 95 81.288 2.374 0.764 0.777 0.936 0.713 CB 1.675 95 residues pruned to eliminate duplicates Z: 51 64.149 2.468 1.001 0.737 0.920 0.660 CB 1.614 51 residues pruned to eliminate duplicates Z: 51 58.903 2.454 0.868 0.727 0.900 0.660 CB 1.645 51 residues pruned to eliminate duplicates Z: 93 83.592 2.392 0.834 0.796 0.935 0.728 CB 1.641 93 residues pruned to eliminate duplicates Z: 52 52.942 2.452 0.799 0.705 0.843 0.627 CB 1.653 52 residues pruned to eliminate duplicates Z: 94 75.246 2.340 0.747 0.778 0.914 0.774 CB 1.635 94 residues pruned to eliminate duplicates Z: 74 65.321 2.376 0.678 0.750 0.918 0.685 CB 1.671 74 residues pruned to eliminate duplicates Z: 73 71.387 2.389 0.806 0.764 0.917 0.750 CB 1.683 73 residues pruned to eliminate duplicates Z: 93 84.322 2.391 0.820 0.793 0.946 0.707 CB 1.652 93 residues pruned to eliminate duplicates Z: 62 75.307 2.454 1.057 0.763 0.918 0.672 CB 1.647 62 residues pruned to eliminate duplicates Z: 92 82.190 2.399 0.770 0.786 0.934 0.769 CB 1.690 92 residues pruned to eliminate duplicates Z: 62 67.655 2.381 0.917 0.747 0.934 0.672 CB 1.628 62 residues pruned to eliminate duplicates Z: 30 37.208 2.393 0.923 0.622 0.828 0.552 CB 1.618 30 residues pruned to eliminate duplicates Z: 50 65.796 2.490 0.958 0.748 0.939 0.673 CB 1.646 50 residues pruned to eliminate duplicates Z: 95 86.986 2.395 0.831 0.784 0.936 0.777 CB 1.702 95 residues pruned to eliminate duplicates Z: 94 85.379 2.400 0.806 0.783 0.957 0.785 CB 1.663 94 residues pruned to eliminate duplicates Z: 96 86.008 2.377 0.858 0.778 0.947 0.737 CB 1.650 96 residues pruned to eliminate duplicates Z: 49 67.670 2.499 0.966 0.760 0.938 0.708 CB 1.683 49 residues pruned to eliminate duplicates Z: 61 77.040 2.447 1.021 0.785 0.950 0.683 CB 1.648 61 residues pruned to eliminate duplicates Z: 62 76.789 2.432 1.049 0.763 0.951 0.656 CB 1.643 62 residues pruned to eliminate duplicates Z: 96 83.606 2.362 0.822 0.778 0.958 0.705 CB 1.629 96 residues pruned to eliminate duplicates Z: 49 68.532 2.443 1.056 0.778 0.958 0.625 CB 1.607 49 residues pruned to eliminate duplicates Z: 96 80.477 2.358 0.844 0.740 0.937 0.684 CB 1.633 96 residues pruned to eliminate duplicates Z: 92 86.114 2.402 0.845 0.793 0.956 0.780 CB 1.648 92 residues pruned to eliminate duplicates Z: 48 49.230 2.255 0.590 0.785 0.936 0.851 CB 1.665 48 residues pruned to eliminate duplicates Z: 48 52.004 2.233 0.700 0.802 0.957 0.723 CB 1.603 48 residues pruned to eliminate duplicates Z: 93 90.972 2.392 0.905 0.790 0.967 0.696 CB 1.668 93 residues pruned to eliminate duplicates Z: 93 85.400 2.383 0.827 0.800 0.967 0.793 CB 1.627 93 residues pruned to eliminate duplicates Z: 48 55.482 2.255 0.700 0.782 0.979 0.723 CB 1.682 48 residues pruned to eliminate duplicates Z: 93 90.967 2.403 0.906 0.795 0.967 0.793 CB 1.653 93 residues pruned to eliminate duplicates Z: 94 84.147 2.384 0.928 0.762 0.914 0.753 CB 1.646 94 residues pruned to eliminate duplicates Z: 48 54.546 2.243 0.739 0.797 0.936 0.766 CB 1.681 48 residues pruned to eliminate duplicates Z: 94 89.115 2.397 0.864 0.795 0.978 0.763 CB 1.632 94 residues pruned to eliminate duplicates Z: 92 85.529 2.391 0.807 0.769 0.956 0.791 CB 1.710 92 residues pruned to eliminate duplicates Z: 75 71.139 2.357 0.810 0.746 0.932 0.689 CB 1.669 75 residues pruned to eliminate duplicates Z: 47 56.585 2.287 0.777 0.800 0.957 0.717 CB 1.651 47 residues pruned to eliminate duplicates Z: 92 84.430 2.374 0.834 0.770 0.956 0.703 CB 1.674 92 residues pruned to eliminate duplicates Z: 93 91.675 2.418 0.910 0.802 0.946 0.761 CB 1.681 93 residues pruned to eliminate duplicates Z: 47 54.743 2.295 0.664 0.815 0.957 0.826 CB 1.680 47 residues pruned to eliminate duplicates Z: 90 74.895 2.314 0.820 0.739 0.944 0.697 CB 1.612 90 residues pruned to eliminate duplicates Z: 88 74.107 2.304 0.824 0.719 0.943 0.678 CB 1.645 88 residues pruned to eliminate duplicates Z: 95 86.290 2.393 0.885 0.778 0.936 0.713 CB 1.649 95 residues pruned to eliminate duplicates Z: 33 44.369 2.273 0.544 0.849 1.000 0.906 CB 1.657 33 residues pruned to eliminate duplicates Z: 35 44.697 2.201 0.548 0.844 1.000 0.853 CB 1.674 35 residues pruned to eliminate duplicates Z: 45 65.669 2.321 0.894 0.863 0.977 0.841 CB 1.690 45 residues pruned to eliminate duplicates Z: 33 53.829 2.312 0.698 0.864 1.000 0.812 CB 1.777 33 residues pruned to eliminate duplicates Z: 48 61.253 2.267 0.887 0.798 0.957 0.766 CB 1.681 48 residues pruned to eliminate duplicates Z: 94 88.901 2.406 0.911 0.785 0.935 0.742 CB 1.669 94 residues pruned to eliminate duplicates Z: 90 86.156 2.368 0.899 0.789 0.955 0.697 CB 1.650 90 residues pruned to eliminate duplicates Z: 32 60.614 2.332 0.895 0.892 1.000 0.710 CB 1.771 32 residues pruned to eliminate duplicates Z: 48 68.647 2.287 1.052 0.814 0.957 0.574 CB 1.696 48 residues pruned to eliminate duplicates Z: 48 67.002 2.257 1.022 0.802 0.979 0.660 CB 1.681 48 residues pruned to eliminate duplicates Z: 48 64.509 2.290 1.033 0.808 0.957 0.660 CB 1.614 48 residues pruned to eliminate duplicates Z: 33 61.717 2.264 1.073 0.880 1.000 0.750 CB 1.685 33 residues pruned to eliminate duplicates Z: 32 67.056 2.313 1.172 0.894 1.000 0.710 CB 1.719 32 residues pruned to eliminate duplicates Z: 30 68.579 2.319 1.169 0.960 1.000 0.690 CB 1.734 30 residues pruned to eliminate duplicates Z: 32 69.323 2.340 1.165 0.898 1.000 0.935 CB 1.759 32 residues pruned to eliminate duplicates Z: 31 66.511 2.235 1.215 0.938 1.000 0.633 CB 1.705 31 residues pruned to eliminate duplicates Z: 32 71.085 2.336 1.282 0.884 1.000 0.903 CB 1.730 32 residues pruned to eliminate duplicates Z: 32 65.269 2.297 1.198 0.883 1.000 0.548 CB 1.679 32 residues pruned to eliminate duplicates Z: 32 69.111 2.298 1.269 0.904 1.000 0.613 CB 1.695 32 residues pruned to eliminate duplicates Z: 49 68.305 2.249 1.205 0.786 0.958 0.583 CB 1.613 49 residues pruned to eliminate duplicates Z: 95 95.185 2.395 1.067 0.776 0.936 0.617 CB 1.661 95 residues pruned to eliminate duplicates Z: 30 69.327 2.308 1.217 0.962 1.000 0.586 CB 1.721 30 residues pruned to eliminate duplicates Z: 30 74.724 2.356 1.271 0.960 1.000 0.759 CB 1.777 30 residues pruned to eliminate duplicates Z: 31 67.445 2.305 1.120 0.960 1.000 0.867 CB 1.726 31 residues pruned to eliminate duplicates Z: 32 67.018 2.330 1.268 0.875 0.968 0.613 CB 1.711 32 residues pruned to eliminate duplicates Z: 33 67.147 2.267 1.291 0.878 1.000 0.688 CB 1.659 33 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 168 CC for partial structure against native data = 38.67 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.587, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.809, Connect. = 0.819 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.822 for dens.mod. cycle 4 = 0.300, Contrast = 0.838, Connect. = 0.824 for dens.mod. cycle 5 = 0.300, Contrast = 0.845, Connect. = 0.826 for dens.mod. cycle 6 = 0.300, Contrast = 0.852, Connect. = 0.827 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 0.860, Connect. = 0.829 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.829 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.45 - 2.72 - 2.37 - 2.15 - 1.99 - 1.87 - 1.78 - 1.70 - 1.63 - 1.58 0.739 0.753 0.811 0.813 0.769 0.751 0.745 0.712 0.641 0.568 0.884 0.876 0.926 0.925 0.888 0.861 0.849 0.807 0.725 0.633 N 3746 3766 3740 3729 3832 3813 3530 3818 3986 3296 Estimated mean FOM = 0.732 Pseudo-free CC = 75.15 % Best trace (cycle 1 with CC 41.18%) was saved as ./2ooc-1.6-parrot-noncs/2ooc-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 5.7 - FFTs and peak-searches 10.7 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 711.3 - Tripeptide search 6782.9 - Chain tracing 0.0 - NCS analysis 16.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 00:01:33 Total time: 7528.08 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 126.24 Used memory is bytes: 5824528