null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:05:23 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.ins Phases from ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.phi Native data from ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.hkl Listing output to ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.lst Phases output to ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.phs Poly-Ala trace output to ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 14517 Reflections read from file ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.phi 14517 Reflections read from file ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.hkl 14517 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000228h^2 +0.000247k^2 -0.000019l^2 +0.000000kl +0.000472hl +0.000000hk 484 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 128 x 128 x 52 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.710 = 0.300, Contrast = 0.535, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.668, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.716, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 896 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 39.130 1.983 1.199 0.936 1.000 0.684 CB 1.433 B: 22 49.942 2.064 1.281 0.933 0.952 0.810 CB 1.696 C: 23 43.016 2.062 1.148 0.884 0.955 0.818 CB 1.568 D: 23 39.103 2.000 1.152 0.864 0.909 0.818 CB 1.563 22 residues pruned to eliminate duplicates E: 27 39.447 1.965 1.065 0.867 0.923 0.769 CB 1.510 31 residues pruned to eliminate duplicates F: 23 43.324 1.996 1.329 0.891 0.955 0.818 CB 1.496 23 residues pruned to eliminate duplicates G: 14 26.448 1.945 1.111 0.909 1.000 0.615 CB 1.267 H: 24 31.337 1.958 1.110 0.849 0.913 0.826 CB 1.285 24 residues pruned to eliminate duplicates I: 28 32.401 1.903 0.984 0.817 0.926 0.667 CB 1.355 28 residues pruned to eliminate duplicates J: 22 34.528 1.983 1.174 0.892 0.905 0.714 CB 1.388 20 residues pruned to eliminate duplicates K: 24 42.115 1.932 1.295 0.913 1.000 0.696 CB 1.402 22 residues pruned to eliminate duplicates L: 23 37.866 2.036 0.866 0.870 0.955 0.773 CB 1.625 23 residues pruned to eliminate duplicates M: 26 43.523 2.015 1.034 0.906 1.000 0.640 CB 1.511 24 residues pruned to eliminate duplicates N: 23 35.394 1.981 1.200 0.881 1.000 0.591 CB 1.254 23 residues pruned to eliminate duplicates O: 21 38.902 2.024 1.158 0.883 0.900 0.850 CB 1.601 21 residues pruned to eliminate duplicates P: 21 47.451 2.123 1.452 0.909 0.950 0.800 CB 1.523 23 residues pruned to eliminate duplicates Q: 22 35.914 1.964 1.181 0.873 0.952 0.524 CB 1.400 22 residues pruned to eliminate duplicates R: 23 42.046 1.988 1.157 0.885 0.909 0.773 CB 1.660 23 residues pruned to eliminate duplicates S: 40 46.152 1.968 0.884 0.884 0.974 0.769 CB 1.478 40 residues pruned to eliminate duplicates T: 23 41.046 2.003 1.331 0.838 0.955 0.818 CB 1.468 21 residues pruned to eliminate duplicates U: 14 26.001 1.928 1.167 0.923 0.923 0.692 CB 1.315 14 residues pruned to eliminate duplicates V: 23 49.506 2.085 1.230 0.918 1.000 0.955 CB 1.600 21 residues pruned to eliminate duplicates W: 24 36.237 1.983 1.195 0.923 0.957 0.609 CB 1.274 24 residues pruned to eliminate duplicates X: 14 20.395 1.852 0.747 0.806 0.923 0.769 CB 1.451 Y: 22 37.279 1.969 1.282 0.895 1.000 0.857 CB 1.298 22 residues pruned to eliminate duplicates Z: 15 25.860 1.913 0.827 0.845 1.000 0.714 CB 1.470 Z: 40 51.291 2.017 1.030 0.875 0.923 0.692 CB 1.580 40 residues pruned to eliminate duplicates Z: 15 19.330 1.905 0.580 0.781 0.929 0.786 CB 1.443 15 residues pruned to eliminate duplicates Z: 8 13.625 1.741 1.274 0.837 0.857 0.714 O 1.135 8 residues pruned to eliminate duplicates Z: 23 33.691 1.975 0.928 0.874 0.955 0.864 CB 1.438 23 residues pruned to eliminate duplicates Z: 14 20.396 1.905 0.335 0.902 1.000 0.769 CB 1.586 15 residues pruned to eliminate duplicates Z: 22 40.097 2.032 1.022 0.886 0.952 0.857 CB 1.614 22 residues pruned to eliminate duplicates Z: 22 33.835 2.069 0.597 0.928 1.000 0.952 CB 1.564 22 residues pruned to eliminate duplicates Z: 22 35.331 2.077 0.654 0.917 1.000 1.000 CB 1.584 22 residues pruned to eliminate duplicates Z: 22 34.360 2.013 0.987 0.896 0.952 0.857 CB 1.410 22 residues pruned to eliminate duplicates Z: 25 38.960 1.992 1.031 0.940 1.000 0.792 CB 1.365 25 residues pruned to eliminate duplicates Z: 22 42.011 2.079 1.140 0.907 1.000 0.857 CB 1.465 22 residues pruned to eliminate duplicates Z: 23 33.450 1.975 1.113 0.877 0.909 0.773 CB 1.364 23 residues pruned to eliminate duplicates Z: 15 16.758 1.842 0.546 0.744 0.857 0.786 CB 1.475 15 residues pruned to eliminate duplicates Z: 18 17.647 1.728 0.565 0.829 0.941 0.471 CB 1.265 Z: 23 35.232 1.996 1.040 0.912 0.955 0.864 CB 1.369 23 residues pruned to eliminate duplicates Z: 20 24.620 1.818 1.139 0.784 0.895 0.474 CB 1.264 20 residues pruned to eliminate duplicates Z: 13 19.085 1.921 0.475 0.883 1.000 0.833 CB 1.406 Z: 12 18.439 1.877 0.730 0.848 0.909 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 25 41.323 2.005 0.972 0.914 1.000 0.625 CB 1.508 25 residues pruned to eliminate duplicates Z: 13 11.325 1.784 0.147 0.850 0.917 0.667 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 20.427 1.837 1.009 0.937 1.000 0.917 CB 1.112 13 residues pruned to eliminate duplicates Z: 12 26.970 2.055 1.151 0.891 0.727 0.364 CB 1.819 12 residues pruned to eliminate duplicates Z: 26 34.968 1.964 1.067 0.851 0.920 0.640 CB 1.385 26 residues pruned to eliminate duplicates Z: 16 20.346 1.808 0.670 0.887 1.000 0.800 CB 1.254 16 residues pruned to eliminate duplicates Z: 13 14.565 1.872 0.332 0.876 1.000 0.833 CB 1.225 13 residues pruned to eliminate duplicates Z: 14 13.427 1.719 0.674 0.468 0.923 0.538 N 1.448 Z: 18 21.328 1.716 0.919 0.932 1.000 0.706 CB 1.097 17 residues pruned to eliminate duplicates Z: 40 38.954 1.835 0.882 0.892 0.974 0.769 CB 1.332 43 residues pruned to eliminate duplicates Z: 20 27.510 1.897 1.007 0.896 1.000 0.474 CB 1.187 20 residues pruned to eliminate duplicates Z: 24 42.888 1.987 0.923 0.938 1.000 0.783 CB 1.628 24 residues pruned to eliminate duplicates Z: 16 21.996 1.895 1.089 0.823 0.933 0.467 CB 1.162 16 residues pruned to eliminate duplicates Z: 13 18.133 1.886 0.412 0.891 1.000 0.917 CB 1.412 13 residues pruned to eliminate duplicates Z: 6 7.586 1.623 0.163 0.859 1.000 0.600 CB 1.322 Z: 53 59.909 2.069 1.113 0.818 0.962 0.769 CB 1.500 93 residues pruned to eliminate duplicates Z: 13 19.907 1.911 0.911 0.891 0.917 0.500 CB 1.234 13 residues pruned to eliminate duplicates Z: 14 20.618 1.823 0.636 0.892 1.000 0.846 CB 1.377 13 residues pruned to eliminate duplicates Z: 18 16.122 1.709 0.715 0.867 0.824 0.647 CB 1.185 Z: 24 38.707 1.995 1.217 0.918 0.913 0.652 CB 1.409 24 residues pruned to eliminate duplicates Z: 52 58.739 2.004 1.172 0.806 0.941 0.765 CB 1.538 66 residues pruned to eliminate duplicates Z: 14 26.448 1.902 1.012 0.927 1.000 0.923 CB 1.344 14 residues pruned to eliminate duplicates Z: 15 15.563 1.890 0.367 0.853 0.929 0.714 CB 1.281 15 residues pruned to eliminate duplicates Z: 14 19.222 2.025 0.543 0.863 0.923 0.846 CB 1.357 14 residues pruned to eliminate duplicates Z: 13 14.990 1.690 0.624 0.898 0.917 0.917 CB 1.230 Z: 7 10.856 1.726 0.488 0.817 1.000 0.833 O 1.311 Z: 14 19.765 1.856 0.658 0.860 0.923 0.769 CB 1.419 14 residues pruned to eliminate duplicates Z: 15 18.832 1.722 0.544 0.899 1.000 0.714 CB 1.352 13 residues pruned to eliminate duplicates Z: 12 21.077 1.902 0.592 0.913 1.000 0.909 O 1.484 12 residues pruned to eliminate duplicates Z: 26 42.540 1.945 1.151 0.916 1.000 0.600 CB 1.436 26 residues pruned to eliminate duplicates Z: 14 19.782 1.860 0.469 0.892 0.923 0.846 CB 1.563 14 residues pruned to eliminate duplicates Z: 13 14.801 1.923 0.217 0.908 1.000 1.000 CB 1.297 13 residues pruned to eliminate duplicates Z: 20 25.809 1.864 0.962 0.749 0.947 0.789 CB 1.369 14 residues pruned to eliminate duplicates Z: 16 21.037 1.879 0.538 0.870 0.933 0.800 CB 1.470 16 residues pruned to eliminate duplicates Z: 22 32.204 2.061 0.716 0.918 0.905 0.905 CB 1.549 22 residues pruned to eliminate duplicates Z: 14 25.771 1.943 1.089 0.918 1.000 0.462 CB 1.241 14 residues pruned to eliminate duplicates Z: 13 19.114 1.814 0.398 0.927 1.000 0.750 CB 1.525 14 residues pruned to eliminate duplicates Z: 15 12.650 1.739 0.657 0.787 0.786 0.643 CB 1.160 15 residues pruned to eliminate duplicates Z: 14 19.395 1.884 0.430 0.889 1.000 0.923 CB 1.438 14 residues pruned to eliminate duplicates Z: 14 16.032 1.967 0.511 0.781 0.846 0.769 CB 1.380 14 residues pruned to eliminate duplicates Z: 7 7.725 1.662 0.443 0.596 1.000 0.833 CA 1.199 Z: 12 18.610 1.857 0.649 0.893 0.909 0.909 CB 1.447 12 residues pruned to eliminate duplicates Z: 13 17.869 1.966 0.978 0.904 0.917 0.583 CB 1.031 13 residues pruned to eliminate duplicates Z: 8 5.140 1.697 0.498 0.352 0.714 0.571 CB 1.256 Z: 16 22.442 1.838 0.761 0.830 1.000 0.600 CB 1.346 22 residues pruned to eliminate duplicates Z: 21 12.035 1.763 0.562 0.543 0.900 0.400 CB 1.041 16 residues pruned to eliminate duplicates Z: 27 42.537 1.983 1.063 0.907 0.923 0.769 CB 1.570 12 residues pruned to eliminate duplicates Z: 14 12.940 1.688 0.304 0.909 0.923 0.846 CB 1.254 14 residues pruned to eliminate duplicates Z: 9 10.301 1.632 0.353 0.784 1.000 0.625 CB 1.284 7 residues pruned to eliminate duplicates Z: 14 21.853 2.028 0.711 0.865 0.846 0.769 CB 1.512 13 residues pruned to eliminate duplicates Z: 20 15.589 1.647 0.708 0.812 0.895 0.737 CB 1.082 19 residues pruned to eliminate duplicates Z: 8 2.872 1.614 0.077 0.593 0.714 0.714 CB 0.799 Z: 13 18.890 1.960 0.738 0.862 0.833 0.833 CB 1.410 13 residues pruned to eliminate duplicates Z: 18 18.222 1.830 0.817 0.659 0.941 0.529 CB 1.219 13 residues pruned to eliminate duplicates Z: 12 15.002 1.907 0.092 0.897 1.000 1.000 CB 1.555 12 residues pruned to eliminate duplicates Z: 13 21.525 1.961 0.677 0.920 0.917 0.917 CB 1.451 13 residues pruned to eliminate duplicates Z: 14 24.757 1.877 0.959 0.909 1.000 0.846 CB 1.325 14 residues pruned to eliminate duplicates Z: 27 38.038 1.912 1.095 0.901 1.000 0.885 CB 1.329 27 residues pruned to eliminate duplicates Z: 10 8.370 1.509 0.617 0.748 0.778 0.778 CB 1.178 Z: 20 44.766 2.106 1.362 0.928 0.947 0.842 CB 1.527 20 residues pruned to eliminate duplicates Z: 13 16.006 1.774 0.558 0.847 0.917 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 14 18.020 1.773 0.618 0.899 1.000 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 15 18.084 1.775 0.558 0.904 1.000 0.929 CB 1.245 15 residues pruned to eliminate duplicates Z: 8 7.421 1.602 0.840 0.628 0.714 0.429 CB 1.181 8 residues pruned to eliminate duplicates Z: 14 18.375 1.846 0.822 0.861 0.846 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 7 4.017 1.647 0.756 0.319 0.500 0.333 O 1.384 Z: 7 7.987 1.534 0.979 0.837 0.833 0.833 CB 0.964 Z: 14 24.807 1.949 0.773 0.844 1.000 0.846 CB 1.482 14 residues pruned to eliminate duplicates Z: 14 16.466 1.613 0.856 0.922 0.846 0.846 CB 1.268 14 residues pruned to eliminate duplicates Z: 8 9.922 1.680 0.731 0.811 0.857 0.571 CB 1.148 9 residues pruned to eliminate duplicates Z: 14 23.298 1.880 0.845 0.920 1.000 0.615 CB 1.312 14 residues pruned to eliminate duplicates Z: 16 13.506 1.772 0.661 0.543 0.867 0.667 CB 1.310 16 residues pruned to eliminate duplicates Z: 15 5.694 1.527 0.484 0.339 0.643 0.429 CB 1.245 Z: 13 16.326 1.857 0.783 0.865 0.917 0.917 CB 1.138 13 residues pruned to eliminate duplicates Z: 13 6.343 1.765 0.677 0.613 0.833 0.500 CB 0.667 Z: 23 47.820 2.090 1.296 0.940 0.955 0.909 CB 1.546 23 residues pruned to eliminate duplicates Z: 14 20.300 1.837 0.869 0.880 0.923 0.385 CB 1.287 14 residues pruned to eliminate duplicates Z: 27 31.831 1.964 0.734 0.883 0.962 0.962 CB 1.378 26 residues pruned to eliminate duplicates Z: 13 13.562 1.905 0.398 0.911 0.917 0.917 CB 1.137 13 residues pruned to eliminate duplicates Z: 9 3.485 1.688 0.019 0.448 0.750 0.625 CB 1.007 7 residues pruned to eliminate duplicates Z: 23 11.848 1.622 0.602 0.416 0.864 0.545 CB 1.229 6 residues pruned to eliminate duplicates Z: 21 14.582 1.683 0.407 0.778 0.900 0.850 CB 1.197 21 residues pruned to eliminate duplicates Z: 7 4.417 1.773 0.380 0.524 0.833 0.500 CB 0.864 Z: 14 17.706 1.891 0.456 0.873 0.923 0.692 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 10.727 1.650 0.761 0.403 0.769 0.462 CA 1.475 12 residues pruned to eliminate duplicates Z: 6 2.041 1.454 0.451 0.475 0.800 0.400 N 0.554 5 residues pruned to eliminate duplicates Z: 14 20.684 1.745 1.014 0.823 0.923 0.615 CB 1.337 14 residues pruned to eliminate duplicates Z: 12 5.630 1.575 0.170 0.459 0.727 0.545 CB 1.321 12 residues pruned to eliminate duplicates Z: 14 16.641 1.875 0.534 0.894 0.923 0.846 CB 1.247 14 residues pruned to eliminate duplicates Z: 13 13.051 1.515 0.742 0.801 0.917 0.750 CB 1.197 25 residues pruned to eliminate duplicates Z: 13 19.281 1.944 0.504 0.844 1.000 0.833 CB 1.416 13 residues pruned to eliminate duplicates Z: 20 22.472 1.672 0.680 0.874 0.947 0.632 CA 1.410 21 residues pruned to eliminate duplicates Z: 14 20.421 1.723 0.595 0.896 1.000 0.846 N 1.476 14 residues pruned to eliminate duplicates Z: 7 2.986 1.474 1.150 0.627 0.667 0.500 CB 0.512 Z: 14 16.717 1.847 0.831 0.795 0.846 0.769 CB 1.252 14 residues pruned to eliminate duplicates Z: 10 4.975 1.552 0.009 0.639 0.778 0.556 N 1.196 Z: 9 2.952 1.464 0.533 0.327 0.625 0.375 N 0.900 Z: 26 37.184 1.979 1.229 0.856 0.920 0.600 CB 1.351 26 residues pruned to eliminate duplicates Z: 39 48.510 2.001 1.240 0.835 1.000 0.553 CB 1.315 39 residues pruned to eliminate duplicates Z: 7 3.735 1.492 0.192 0.827 0.833 0.667 CB 0.775 7 residues pruned to eliminate duplicates Z: 28 36.544 1.872 0.846 0.880 1.000 0.741 CB 1.475 28 residues pruned to eliminate duplicates Z: 10 12.747 1.686 0.653 0.844 1.000 0.889 CB 1.134 11 residues pruned to eliminate duplicates Z: 14 16.535 1.823 0.771 0.840 1.000 0.615 CB 1.061 14 residues pruned to eliminate duplicates Z: 23 38.856 2.021 1.391 0.891 0.909 0.727 CB 1.355 23 residues pruned to eliminate duplicates Z: 12 14.273 1.663 0.854 0.894 0.909 0.818 CB 1.101 12 residues pruned to eliminate duplicates Z: 10 5.699 1.728 0.505 0.489 0.889 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 10 12.485 1.601 0.752 0.893 1.000 0.889 CB 1.065 10 residues pruned to eliminate duplicates Z: 13 16.989 1.719 0.597 0.896 1.000 0.833 CB 1.279 13 residues pruned to eliminate duplicates Z: 19 18.190 1.689 0.875 0.831 0.944 0.556 CB 1.077 19 residues pruned to eliminate duplicates Z: 25 38.460 1.972 0.835 0.909 1.000 0.708 CB 1.540 25 residues pruned to eliminate duplicates Z: 14 17.419 1.745 0.430 0.874 1.000 0.615 CB 1.408 14 residues pruned to eliminate duplicates Z: 18 17.345 1.760 0.707 0.680 0.882 0.765 CB 1.345 20 residues pruned to eliminate duplicates Z: 6 2.011 1.424 0.113 0.480 0.800 0.400 CB 0.724 Z: 9 3.436 1.532 0.985 0.422 0.625 0.375 CB 0.693 Z: 9 13.611 1.847 0.533 0.795 1.000 0.875 CA 1.312 9 residues pruned to eliminate duplicates Z: 13 17.443 1.836 0.514 0.814 1.000 0.750 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 11.752 1.777 0.936 0.858 0.727 0.455 CB 1.043 19 residues pruned to eliminate duplicates Z: 19 16.120 1.842 0.566 0.579 0.944 0.500 CB 1.292 19 residues pruned to eliminate duplicates Z: 18 25.607 1.912 0.833 0.892 0.941 0.412 CB 1.352 18 residues pruned to eliminate duplicates Z: 21 6.106 1.635 0.291 0.355 0.800 0.500 CB 0.946 20 residues pruned to eliminate duplicates Z: 10 4.343 1.470 0.485 0.407 0.667 0.556 N 1.097 10 residues pruned to eliminate duplicates Z: 9 8.415 1.462 0.382 0.764 1.000 0.750 CA 1.166 9 residues pruned to eliminate duplicates 6 1.503 1.512 0.654 0.375 0.600 0.400 CB 0.512 ? Z: 17 21.618 1.681 1.123 0.903 0.938 0.812 CB 1.152 17 residues pruned to eliminate duplicates Z: 9 9.414 1.633 0.417 0.782 0.875 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 34 44.771 2.004 1.210 0.783 0.939 0.606 CB 1.460 34 residues pruned to eliminate duplicates Z: 6 2.004 1.341 0.256 0.535 0.600 0.400 CB 0.857 Z: 14 18.020 1.888 0.575 0.894 0.923 0.846 CB 1.305 14 residues pruned to eliminate duplicates Z: 14 19.821 1.861 0.993 0.869 0.923 0.692 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 7.917 1.432 1.011 0.787 0.750 0.583 CB 0.822 Z: 38 32.341 1.852 0.506 0.886 0.973 0.784 CB 1.413 38 residues pruned to eliminate duplicates Z: 34 25.114 1.837 0.623 0.677 0.909 0.727 CB 1.371 34 residues pruned to eliminate duplicates Z: 6 6.170 1.742 -0.001 0.655 1.000 1.000 CB 1.374 6 residues pruned to eliminate duplicates Z: 6 2.436 1.439 0.021 0.623 0.600 0.600 C 1.100 2 residues pruned to eliminate duplicates Z: 13 16.844 1.820 0.668 0.885 1.000 0.917 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 2.619 1.284 0.672 0.284 0.800 0.400 CB 0.870 Z: 15 9.248 1.638 0.628 0.508 0.857 0.357 CB 1.073 24 residues pruned to eliminate duplicates Z: 16 14.094 1.905 0.413 0.628 1.000 0.533 CB 1.199 16 residues pruned to eliminate duplicates Z: 27 13.604 1.658 0.583 0.477 0.923 0.500 CB 1.128 26 residues pruned to eliminate duplicates Z: 8 4.495 1.490 0.801 0.232 0.857 0.429 CB 1.009 Z: 14 4.122 1.617 0.290 0.341 0.846 0.846 CB 0.770 Z: 18 9.448 1.691 0.766 0.422 0.765 0.412 CB 1.088 18 residues pruned to eliminate duplicates Z: 9 4.249 1.475 0.155 0.619 0.625 0.625 CB 1.261 7 residues pruned to eliminate duplicates Z: 13 21.907 1.955 0.718 0.875 0.917 0.833 CB 1.494 13 residues pruned to eliminate duplicates Z: 15 15.572 1.727 0.363 0.820 1.000 0.643 CB 1.340 15 residues pruned to eliminate duplicates Z: 8 5.049 1.473 0.644 0.606 0.857 0.714 CB 0.832 8 residues pruned to eliminate duplicates Z: 9 6.999 1.725 0.738 0.694 0.875 0.625 CB 0.790 9 residues pruned to eliminate duplicates Z: 14 15.413 1.729 0.945 0.867 0.769 0.385 CB 1.209 14 residues pruned to eliminate duplicates 228 residues left after pruning, divided into chains as follows: A: 14 B: 9 C: 18 D: 11 E: 54 F: 13 G: 71 H: 18 I: 20 CC for partial structure against native data = 43.45 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.740, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.742, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.745, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.746, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.745, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 947 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 257 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 40.084 2.002 0.807 0.884 0.941 0.676 CB 1.459 B: 18 24.669 1.898 0.825 0.911 0.941 0.706 CB 1.300 C: 23 32.745 2.015 0.741 0.892 0.955 0.773 CB 1.498 D: 22 44.490 2.160 1.041 0.929 1.000 0.857 CB 1.541 22 residues pruned to eliminate duplicates E: 22 40.457 2.145 0.983 0.897 0.952 0.857 CB 1.560 22 residues pruned to eliminate duplicates F: 21 39.720 2.176 0.831 0.899 0.950 0.950 CB 1.678 21 residues pruned to eliminate duplicates G: 25 36.456 2.041 0.929 0.919 0.958 0.583 CB 1.390 H: 16 24.630 1.987 0.731 0.927 1.000 0.800 CB 1.295 16 residues pruned to eliminate duplicates I: 23 42.881 2.124 1.005 0.912 0.909 0.727 CB 1.673 24 residues pruned to eliminate duplicates J: 15 28.406 2.013 0.673 0.919 1.000 0.857 CB 1.588 K: 22 38.654 2.063 1.020 0.929 0.952 0.810 CB 1.487 23 residues pruned to eliminate duplicates L: 19 31.723 2.044 0.841 0.924 0.889 0.722 CB 1.569 20 residues pruned to eliminate duplicates M: 22 44.615 2.063 1.032 0.948 1.000 0.857 CB 1.603 22 residues pruned to eliminate duplicates N: 25 38.803 2.030 1.038 0.933 0.958 0.667 CB 1.394 24 residues pruned to eliminate duplicates O: 13 18.563 1.964 0.263 0.911 1.000 0.833 CB 1.532 P: 22 41.266 2.114 0.974 0.909 0.952 0.714 CB 1.609 22 residues pruned to eliminate duplicates Q: 10 12.589 1.728 0.714 0.875 0.778 0.667 CB 1.325 10 residues pruned to eliminate duplicates R: 15 25.886 2.103 0.952 0.916 0.857 0.571 CB 1.388 15 residues pruned to eliminate duplicates S: 23 40.578 2.116 0.802 0.940 0.955 0.909 CB 1.650 23 residues pruned to eliminate duplicates T: 45 51.978 2.077 0.853 0.911 0.932 0.659 CB 1.548 48 residues pruned to eliminate duplicates U: 23 34.876 2.004 1.016 0.885 0.909 0.727 CB 1.462 23 residues pruned to eliminate duplicates V: 12 22.117 2.059 0.606 0.892 0.909 0.818 CB 1.593 13 residues pruned to eliminate duplicates W: 25 40.384 2.005 1.181 0.921 0.917 0.542 CB 1.446 25 residues pruned to eliminate duplicates X: 15 17.875 1.954 0.484 0.871 0.929 0.714 CB 1.294 15 residues pruned to eliminate duplicates Y: 46 48.075 2.038 0.915 0.864 0.889 0.711 CB 1.514 46 residues pruned to eliminate duplicates Z: 14 26.174 2.046 0.692 0.850 1.000 0.846 CB 1.553 13 residues pruned to eliminate duplicates Z: 34 43.554 2.034 0.889 0.897 0.970 0.758 CB 1.457 35 residues pruned to eliminate duplicates Z: 45 47.148 2.057 0.891 0.901 0.909 0.636 CB 1.434 45 residues pruned to eliminate duplicates Z: 11 14.868 1.864 0.656 0.865 0.800 0.700 CB 1.396 8 residues pruned to eliminate duplicates Z: 26 43.724 2.039 1.051 0.908 1.000 0.600 CB 1.486 27 residues pruned to eliminate duplicates Z: 24 42.568 2.131 1.091 0.875 0.957 0.783 CB 1.515 24 residues pruned to eliminate duplicates Z: 27 37.486 2.015 0.884 0.825 1.000 0.769 CB 1.462 27 residues pruned to eliminate duplicates Z: 16 20.920 1.948 0.742 0.909 1.000 0.733 CB 1.130 16 residues pruned to eliminate duplicates Z: 45 55.031 2.069 0.925 0.895 0.977 0.659 CB 1.528 45 residues pruned to eliminate duplicates Z: 26 35.388 1.982 0.725 0.793 1.000 0.840 CB 1.600 26 residues pruned to eliminate duplicates Z: 24 35.009 1.968 0.710 0.892 0.957 0.739 CB 1.629 24 residues pruned to eliminate duplicates Z: 25 41.559 2.096 0.809 0.943 1.000 0.875 CB 1.550 25 residues pruned to eliminate duplicates Z: 25 42.307 2.039 1.022 0.915 0.958 0.667 CB 1.544 25 residues pruned to eliminate duplicates Z: 22 42.279 2.102 0.946 0.928 0.952 0.905 CB 1.659 22 residues pruned to eliminate duplicates Z: 18 18.807 1.913 0.512 0.657 0.941 0.824 CB 1.447 10 residues pruned to eliminate duplicates Z: 22 45.105 2.085 0.986 0.953 1.000 0.905 CB 1.636 22 residues pruned to eliminate duplicates Z: 15 24.457 2.002 0.701 0.870 1.000 0.786 CB 1.401 15 residues pruned to eliminate duplicates Z: 9 11.467 1.743 0.475 0.803 1.000 0.750 CB 1.211 Z: 34 41.413 2.001 0.812 0.911 0.970 0.879 CB 1.454 34 residues pruned to eliminate duplicates Z: 25 40.931 2.100 0.613 0.949 1.000 0.917 CB 1.701 25 residues pruned to eliminate duplicates Z: 18 15.485 1.738 0.438 0.749 0.882 0.765 CB 1.363 13 residues pruned to eliminate duplicates Z: 15 25.775 2.028 0.714 0.820 1.000 0.571 CB 1.501 17 residues pruned to eliminate duplicates Z: 26 40.315 2.034 0.812 0.896 0.960 0.840 CB 1.633 26 residues pruned to eliminate duplicates Z: 15 15.929 1.824 0.209 0.885 1.000 0.857 CB 1.394 14 residues pruned to eliminate duplicates Z: 16 19.502 2.022 0.483 0.837 0.933 0.667 CB 1.346 16 residues pruned to eliminate duplicates Z: 33 38.818 1.995 1.196 0.837 0.844 0.625 CB 1.389 33 residues pruned to eliminate duplicates Z: 13 12.095 1.782 0.726 0.838 0.750 0.667 CB 1.131 13 residues pruned to eliminate duplicates Z: 25 30.365 1.943 0.748 0.884 0.875 0.833 CB 1.507 25 residues pruned to eliminate duplicates Z: 15 27.617 2.091 0.862 0.790 1.000 0.571 CB 1.469 14 residues pruned to eliminate duplicates Z: 25 43.224 2.087 0.998 0.919 0.958 0.667 CB 1.556 25 residues pruned to eliminate duplicates Z: 20 37.445 2.020 0.970 0.915 1.000 0.895 CB 1.525 20 residues pruned to eliminate duplicates Z: 24 31.849 1.935 1.105 0.833 0.870 0.652 CB 1.407 24 residues pruned to eliminate duplicates Z: 7 9.806 1.746 0.473 0.612 1.000 0.667 CA 1.400 7 residues pruned to eliminate duplicates Z: 43 54.918 2.055 1.088 0.936 0.929 0.714 CB 1.481 43 residues pruned to eliminate duplicates Z: 13 23.005 1.971 0.790 0.903 0.917 0.833 CB 1.464 13 residues pruned to eliminate duplicates Z: 13 15.874 1.958 0.452 0.831 0.917 0.833 CB 1.322 13 residues pruned to eliminate duplicates Z: 9 15.111 1.845 1.172 0.790 0.875 0.750 CB 1.180 9 residues pruned to eliminate duplicates Z: 24 41.929 2.051 1.044 0.900 1.000 0.696 CB 1.489 24 residues pruned to eliminate duplicates Z: 20 16.015 1.677 0.737 0.740 0.789 0.526 CB 1.288 20 residues pruned to eliminate duplicates Z: 15 15.571 1.753 0.510 0.849 0.929 0.786 CB 1.256 Z: 25 33.096 2.061 0.545 0.868 1.000 0.792 CB 1.551 25 residues pruned to eliminate duplicates Z: 22 46.433 2.161 1.328 0.935 0.952 0.619 CB 1.475 23 residues pruned to eliminate duplicates Z: 22 47.084 2.063 1.105 0.945 1.000 0.810 CB 1.638 22 residues pruned to eliminate duplicates Z: 15 20.239 1.962 0.315 0.876 1.000 0.786 CB 1.523 14 residues pruned to eliminate duplicates Z: 24 36.301 2.059 0.920 0.932 0.913 0.696 CB 1.465 24 residues pruned to eliminate duplicates Z: 23 49.360 2.167 0.984 0.937 1.000 0.955 CB 1.703 22 residues pruned to eliminate duplicates Z: 26 38.096 2.037 0.991 0.928 1.000 0.640 CB 1.315 26 residues pruned to eliminate duplicates Z: 34 33.010 1.990 0.540 0.869 0.939 0.818 CB 1.458 34 residues pruned to eliminate duplicates Z: 16 19.506 1.996 0.517 0.793 0.933 0.800 CB 1.378 16 residues pruned to eliminate duplicates Z: 20 34.522 2.028 0.845 0.935 0.947 0.947 CB 1.557 20 residues pruned to eliminate duplicates Z: 15 18.325 1.936 0.304 0.891 1.000 0.857 CB 1.395 15 residues pruned to eliminate duplicates Z: 16 30.362 2.009 0.956 0.880 1.000 0.533 CB 1.445 16 residues pruned to eliminate duplicates Z: 15 25.580 2.012 0.846 0.887 1.000 0.857 CB 1.327 15 residues pruned to eliminate duplicates Z: 34 45.836 2.061 0.901 0.901 0.970 0.788 CB 1.499 34 residues pruned to eliminate duplicates Z: 14 24.579 2.037 0.667 0.899 1.000 0.846 CB 1.435 14 residues pruned to eliminate duplicates Z: 23 35.821 2.047 0.593 0.861 1.000 0.864 O 1.721 23 residues pruned to eliminate duplicates Z: 8 9.676 1.685 0.903 0.789 1.000 0.714 CB 0.884 Z: 24 35.315 2.070 0.506 0.929 0.957 0.739 CB 1.728 24 residues pruned to eliminate duplicates Z: 13 13.345 1.771 0.421 0.901 0.917 0.750 CB 1.191 13 residues pruned to eliminate duplicates Z: 13 16.559 1.817 0.663 0.918 0.917 0.917 CB 1.217 13 residues pruned to eliminate duplicates Z: 34 37.851 2.061 0.578 0.835 0.939 0.818 CB 1.616 34 residues pruned to eliminate duplicates Z: 17 12.050 1.657 0.757 0.826 0.938 0.625 CB 0.833 17 residues pruned to eliminate duplicates Z: 12 10.510 1.659 0.153 0.800 1.000 0.818 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 6.228 1.623 0.320 0.502 0.889 0.556 CB 1.088 Z: 14 13.081 1.728 0.247 0.895 1.000 0.769 CB 1.207 Z: 16 11.475 1.575 0.459 0.917 0.933 0.667 CB 0.975 Z: 23 44.624 2.000 1.284 0.928 1.000 0.636 CB 1.458 23 residues pruned to eliminate duplicates Z: 15 13.944 1.770 0.654 0.879 1.000 0.714 CB 0.923 15 residues pruned to eliminate duplicates Z: 12 11.698 1.895 0.457 0.539 0.909 0.636 CB 1.353 11 residues pruned to eliminate duplicates Z: 17 15.655 1.777 0.656 0.854 1.000 0.500 CB 0.982 20 residues pruned to eliminate duplicates Z: 17 26.998 2.009 0.629 0.910 0.938 0.875 CB 1.561 17 residues pruned to eliminate duplicates Z: 14 24.795 2.043 1.060 0.937 1.000 0.846 CB 1.137 14 residues pruned to eliminate duplicates Z: 25 37.046 2.049 0.638 0.942 1.000 0.875 CB 1.562 25 residues pruned to eliminate duplicates Z: 13 16.484 1.819 0.620 0.912 0.917 0.750 CB 1.248 14 residues pruned to eliminate duplicates Z: 40 38.562 1.974 0.979 0.721 0.949 0.538 CB 1.365 86 residues pruned to eliminate duplicates Z: 22 34.778 2.126 0.652 0.863 1.000 0.810 CB 1.585 22 residues pruned to eliminate duplicates Z: 13 13.781 1.803 0.248 0.882 1.000 0.833 CB 1.280 13 residues pruned to eliminate duplicates Z: 26 36.404 1.992 0.804 0.926 0.960 0.920 CB 1.480 26 residues pruned to eliminate duplicates Z: 56 54.138 2.060 1.026 0.794 0.927 0.764 CB 1.458 56 residues pruned to eliminate duplicates Z: 12 19.945 2.035 0.517 0.886 1.000 0.909 CB 1.404 12 residues pruned to eliminate duplicates Z: 13 18.048 1.902 0.520 0.901 1.000 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 12 13.952 1.805 0.385 0.906 1.000 0.818 CB 1.197 12 residues pruned to eliminate duplicates Z: 15 25.641 2.002 1.062 0.930 1.000 0.714 CB 1.161 18 residues pruned to eliminate duplicates Z: 14 16.449 1.940 0.458 0.879 0.923 0.769 CB 1.267 14 residues pruned to eliminate duplicates Z: 15 25.974 1.922 0.842 0.841 1.000 0.571 CB 1.462 15 residues pruned to eliminate duplicates Z: 28 10.479 1.652 0.271 0.514 0.926 0.667 CB 1.023 26 residues pruned to eliminate duplicates Z: 14 20.103 1.893 0.890 0.848 0.923 0.769 CB 1.252 Z: 20 36.306 2.187 0.832 0.933 0.947 0.895 CB 1.532 20 residues pruned to eliminate duplicates Z: 35 17.240 1.733 0.520 0.630 0.912 0.559 CB 1.090 28 residues pruned to eliminate duplicates Z: 19 17.758 1.919 0.656 0.619 0.889 0.778 CB 1.325 20 residues pruned to eliminate duplicates Z: 9 12.009 1.906 0.846 0.815 1.000 0.625 CB 0.917 Z: 13 15.395 1.632 0.547 0.795 1.000 0.667 CB 1.359 13 residues pruned to eliminate duplicates Z: 15 23.883 2.035 0.674 0.870 1.000 0.786 CB 1.367 15 residues pruned to eliminate duplicates Z: 7 3.433 1.783 0.317 0.700 1.000 0.833 CB 0.497 Z: 9 13.957 1.930 0.562 0.549 1.000 0.625 CA 1.561 9 residues pruned to eliminate duplicates Z: 12 9.053 1.599 0.329 0.894 1.000 0.727 CB 0.921 Z: 21 41.421 2.170 0.828 0.939 1.000 0.950 CB 1.623 21 residues pruned to eliminate duplicates Z: 14 9.983 1.640 0.656 0.890 0.846 0.692 CB 0.867 14 residues pruned to eliminate duplicates Z: 15 18.100 1.950 0.607 0.777 0.857 0.786 CB 1.410 15 residues pruned to eliminate duplicates Z: 7 6.049 1.781 0.346 0.458 0.833 0.333 CB 1.290 Z: 13 16.346 1.895 0.761 0.844 0.833 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 12 17.067 1.839 0.662 0.886 0.909 0.818 CB 1.336 12 residues pruned to eliminate duplicates Z: 24 39.565 2.031 1.097 0.957 0.957 0.522 CB 1.390 24 residues pruned to eliminate duplicates Z: 11 13.318 1.603 0.673 0.825 1.000 0.600 CB 1.185 9 residues pruned to eliminate duplicates Z: 11 20.201 2.006 0.756 0.862 1.000 0.900 CB 1.332 11 residues pruned to eliminate duplicates Z: 33 34.768 1.973 0.599 0.901 0.938 0.812 CB 1.483 47 residues pruned to eliminate duplicates Z: 44 46.049 1.997 0.886 0.901 0.930 0.767 CB 1.430 53 residues pruned to eliminate duplicates Z: 13 14.294 1.803 0.534 0.920 1.000 0.917 CB 1.050 13 residues pruned to eliminate duplicates Z: 45 44.892 1.973 0.920 0.898 0.909 0.568 CB 1.405 45 residues pruned to eliminate duplicates Z: 13 11.202 1.599 0.904 0.544 0.917 0.583 CB 1.109 Z: 14 13.843 1.804 0.299 0.874 1.000 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 16 11.307 1.784 0.788 0.636 0.867 0.400 CB 0.929 17 residues pruned to eliminate duplicates Z: 15 13.644 1.636 0.558 0.875 0.929 0.786 CB 1.120 12 residues pruned to eliminate duplicates Z: 7 2.381 1.290 1.030 0.252 0.500 0.333 N 0.987 Z: 16 7.684 1.648 0.592 0.574 0.667 0.467 N 1.056 16 residues pruned to eliminate duplicates Z: 7 12.294 1.839 0.407 0.686 1.000 0.667 CB 1.636 7 residues pruned to eliminate duplicates Z: 13 13.687 1.593 0.367 0.878 1.000 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 13 22.306 1.925 0.996 0.845 0.917 0.750 CB 1.359 13 residues pruned to eliminate duplicates Z: 25 30.941 2.027 0.774 0.874 0.917 0.583 CB 1.394 25 residues pruned to eliminate duplicates Z: 24 29.943 2.045 0.513 0.796 0.913 0.913 CB 1.706 Z: 15 18.459 1.833 0.517 0.856 1.000 0.714 CB 1.308 15 residues pruned to eliminate duplicates Z: 12 16.269 1.961 0.909 0.907 0.909 0.545 CB 1.024 12 residues pruned to eliminate duplicates Z: 13 3.968 1.569 0.458 0.215 0.583 0.250 O 1.200 11 residues pruned to eliminate duplicates Z: 18 10.644 1.812 0.445 0.356 0.941 0.647 CB 1.223 6 residues pruned to eliminate duplicates Z: 13 13.881 1.791 0.394 0.918 1.000 0.917 CB 1.132 13 residues pruned to eliminate duplicates Z: 11 8.722 1.816 0.412 0.535 0.800 0.300 C 1.298 Z: 12 14.464 1.673 0.379 0.857 1.000 0.818 CB 1.393 12 residues pruned to eliminate duplicates Z: 30 10.469 1.592 0.661 0.526 0.759 0.586 CB 0.944 30 residues pruned to eliminate duplicates Z: 13 17.124 1.856 0.454 0.891 0.917 0.833 CB 1.436 13 residues pruned to eliminate duplicates Z: 7 2.701 1.157 0.586 0.502 0.667 0.500 CB 0.901 6 residues pruned to eliminate duplicates Z: 13 16.997 1.895 0.582 0.910 1.000 0.833 CB 1.161 14 residues pruned to eliminate duplicates Z: 11 8.503 1.778 0.432 0.643 1.000 0.400 CB 0.924 11 residues pruned to eliminate duplicates Z: 9 9.677 1.591 0.408 0.895 1.000 1.000 CB 1.094 9 residues pruned to eliminate duplicates Z: 11 8.928 1.608 0.708 0.526 1.000 0.700 CB 1.001 11 residues pruned to eliminate duplicates Z: 6 2.491 1.510 0.783 0.597 0.800 0.600 CB 0.472 Z: 28 31.338 1.960 0.773 0.790 0.926 0.556 CB 1.453 28 residues pruned to eliminate duplicates Z: 13 15.199 1.789 0.487 0.932 1.000 1.000 CB 1.152 13 residues pruned to eliminate duplicates 7 1.740 1.548 0.652 0.335 0.500 0.333 CB 0.665 ? Z: 6 4.159 1.338 0.441 0.567 1.000 0.600 CB 0.904 Z: 9 5.548 1.772 0.456 0.740 0.750 0.625 CB 0.817 9 residues pruned to eliminate duplicates Z: 6 3.098 1.489 0.407 0.730 0.800 0.600 CB 0.672 Z: 8 5.877 1.603 0.444 0.389 0.857 0.429 CB 1.259 Z: 12 13.412 1.633 0.341 0.875 1.000 0.909 CB 1.343 12 residues pruned to eliminate duplicates Z: 7 11.102 1.901 0.208 0.856 1.000 1.000 CB 1.455 7 residues pruned to eliminate duplicates Z: 6 2.858 1.297 0.573 0.812 1.000 0.800 C 0.478 Z: 11 24.588 1.891 1.090 0.838 1.000 0.500 N 1.470 13 residues pruned to eliminate duplicates Z: 14 6.017 1.625 0.352 0.410 0.769 0.308 CB 1.085 12 residues pruned to eliminate duplicates Z: 10 5.898 1.735 0.385 0.326 0.889 0.556 CB 1.114 10 residues pruned to eliminate duplicates Z: 13 17.842 1.855 0.617 0.885 0.917 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 8 8.523 1.543 0.279 0.870 1.000 0.857 CB 1.192 Z: 6 6.297 1.422 0.705 0.768 1.000 0.800 CB 0.915 Z: 9 2.988 1.546 0.139 0.425 0.625 0.375 CB 1.038 Z: 8 10.507 1.903 0.684 0.523 0.857 0.857 CB 1.413 8 residues pruned to eliminate duplicates Z: 7 2.838 0.991 0.469 0.667 1.000 0.500 N 0.682 Z: 13 12.858 1.582 0.354 0.842 1.000 0.833 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 16.322 1.699 0.656 0.879 0.917 0.917 CB 1.325 3 residues pruned to eliminate duplicates Z: 9 5.205 1.470 0.434 0.712 0.875 0.750 CB 0.823 Z: 22 27.224 1.911 0.934 0.865 0.857 0.619 CB 1.374 22 residues pruned to eliminate duplicates Z: 17 19.621 1.778 0.738 0.851 0.938 0.625 CB 1.254 15 residues pruned to eliminate duplicates Z: 6 6.139 1.429 1.004 0.484 1.000 0.600 CB 0.975 Z: 14 14.342 1.727 0.381 0.883 1.000 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 11 10.268 1.858 0.415 0.853 1.000 0.700 CB 0.913 11 residues pruned to eliminate duplicates Z: 27 39.576 2.007 1.011 0.852 0.923 0.654 CB 1.541 23 residues pruned to eliminate duplicates Z: 23 39.310 2.090 1.169 0.888 0.909 0.636 CB 1.465 23 residues pruned to eliminate duplicates Z: 12 16.230 1.864 0.325 0.917 1.000 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 15 19.588 2.017 0.354 0.909 1.000 0.786 CB 1.360 15 residues pruned to eliminate duplicates Z: 11 4.660 1.423 0.769 0.310 0.700 0.300 CB 1.032 Z: 28 15.807 1.871 0.407 0.614 0.852 0.556 CB 1.216 28 residues pruned to eliminate duplicates Z: 11 14.131 1.730 0.473 0.900 1.000 0.700 CB 1.253 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 26.841 2.096 0.795 0.915 1.000 1.000 CB 1.397 14 residues pruned to eliminate duplicates Z: 22 19.379 1.803 0.796 0.627 0.857 0.476 CB 1.351 22 residues pruned to eliminate duplicates Z: 15 27.363 2.024 1.095 0.857 1.000 0.714 CB 1.270 16 residues pruned to eliminate duplicates Z: 13 28.652 2.061 1.136 0.926 1.000 0.500 CB 1.318 13 residues pruned to eliminate duplicates Z: 16 25.074 1.961 0.990 0.796 0.933 0.533 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 26.060 1.992 0.700 0.912 1.000 0.857 CB 1.457 15 residues pruned to eliminate duplicates Z: 14 26.675 2.043 1.078 0.934 0.923 0.692 CB 1.316 15 residues pruned to eliminate duplicates Z: 16 24.925 1.928 1.016 0.939 1.000 0.867 CB 1.151 14 residues pruned to eliminate duplicates Z: 15 26.589 2.007 1.122 0.857 0.929 0.571 CB 1.324 15 residues pruned to eliminate duplicates Z: 15 24.125 1.977 1.125 0.837 0.929 0.500 CB 1.236 15 residues pruned to eliminate duplicates Z: 12 26.176 1.915 1.152 0.778 1.000 0.545 CB 1.499 14 residues pruned to eliminate duplicates Z: 13 30.385 2.151 1.224 0.902 1.000 0.500 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 9.667 1.810 0.512 0.593 0.857 0.571 CB 1.424 7 residues pruned to eliminate duplicates Z: 9 11.091 1.725 0.399 0.849 1.000 1.000 CB 1.205 11 residues pruned to eliminate duplicates Z: 10 13.315 1.696 0.416 0.795 1.000 0.667 CB 1.427 8 residues pruned to eliminate duplicates Z: 10 13.041 1.608 0.687 0.791 0.889 0.667 CA 1.397 10 residues pruned to eliminate duplicates Z: 8 8.599 1.935 0.477 0.665 0.714 0.571 CB 1.367 8 residues pruned to eliminate duplicates Z: 11 11.236 1.756 0.671 0.681 0.900 0.800 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 13.912 1.908 0.671 0.756 1.000 0.833 CB 1.418 7 residues pruned to eliminate duplicates Z: 13 13.060 1.732 0.374 0.840 0.917 0.750 CB 1.290 13 residues pruned to eliminate duplicates Z: 14 17.841 1.770 0.636 0.893 1.000 0.923 CB 1.226 14 residues pruned to eliminate duplicates Z: 11 15.336 1.759 0.468 0.900 1.000 0.800 CB 1.342 11 residues pruned to eliminate duplicates Z: 21 14.786 1.792 0.292 0.696 0.950 0.700 CB 1.258 21 residues pruned to eliminate duplicates Z: 20 17.809 1.815 0.463 0.739 1.000 0.789 CB 1.242 20 residues pruned to eliminate duplicates Z: 16 13.442 1.799 0.409 0.751 0.933 0.533 CB 1.173 16 residues pruned to eliminate duplicates Z: 18 18.777 1.881 0.703 0.671 0.882 0.294 CB 1.376 18 residues pruned to eliminate duplicates Z: 22 19.557 1.798 0.760 0.597 0.952 0.286 CB 1.291 27 residues pruned to eliminate duplicates Z: 14 16.136 1.751 0.730 0.874 0.923 0.692 CB 1.165 14 residues pruned to eliminate duplicates Z: 10 7.989 1.886 0.749 0.340 0.778 0.222 CB 1.235 10 residues pruned to eliminate duplicates Z: 11 9.656 1.904 0.605 0.399 0.900 0.300 CB 1.234 11 residues pruned to eliminate duplicates Z: 19 16.614 1.796 0.747 0.644 0.944 0.389 CB 1.155 19 residues pruned to eliminate duplicates Z: 12 11.159 1.842 0.715 0.487 0.909 0.364 N 1.187 12 residues pruned to eliminate duplicates Z: 19 14.853 1.787 0.983 0.641 0.889 0.611 CB 0.974 19 residues pruned to eliminate duplicates Z: 13 12.280 1.898 0.520 0.639 0.917 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 20 15.053 1.733 0.731 0.706 1.000 0.579 CB 0.954 20 residues pruned to eliminate duplicates Z: 15 11.379 1.738 0.371 0.695 0.929 0.714 CB 1.150 15 residues pruned to eliminate duplicates Z: 16 10.903 1.610 0.477 0.612 0.800 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 16 12.530 1.701 0.501 0.567 0.933 0.467 CB 1.272 16 residues pruned to eliminate duplicates Z: 11 11.334 1.583 0.553 0.702 1.000 0.700 CB 1.213 11 residues pruned to eliminate duplicates Z: 14 13.474 1.704 0.530 0.757 1.000 0.462 CB 1.139 14 residues pruned to eliminate duplicates Z: 31 17.640 1.777 0.509 0.642 0.933 0.733 CB 1.127 34 residues pruned to eliminate duplicates Z: 10 13.407 1.759 0.563 0.853 1.000 0.667 CB 1.202 10 residues pruned to eliminate duplicates Z: 15 14.198 1.707 0.770 0.660 0.857 0.786 CB 1.264 15 residues pruned to eliminate duplicates Z: 15 11.956 1.697 0.620 0.669 0.857 0.357 CB 1.160 15 residues pruned to eliminate duplicates Z: 10 11.854 1.936 0.615 0.504 0.778 0.667 CA 1.618 9 residues pruned to eliminate duplicates Z: 6 3.181 1.626 0.438 0.309 0.800 0.600 CA 0.940 7 residues pruned to eliminate duplicates Z: 6 4.921 1.423 0.938 0.358 1.000 0.600 CA 0.929 6 residues pruned to eliminate duplicates Z: 8 15.821 2.098 0.761 0.578 0.857 0.857 CB 1.751 8 residues pruned to eliminate duplicates Z: 10 12.465 1.998 0.625 0.549 0.889 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 7 5.740 1.782 0.300 0.504 1.000 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 18 20.902 2.015 0.646 0.621 0.882 0.824 CB 1.546 18 residues pruned to eliminate duplicates Z: 23 21.703 1.987 0.792 0.595 0.864 0.773 CB 1.375 23 residues pruned to eliminate duplicates Z: 18 26.177 1.949 0.598 0.915 1.000 0.882 CB 1.440 18 residues pruned to eliminate duplicates Z: 28 31.356 1.977 0.719 0.744 0.963 0.815 CB 1.482 28 residues pruned to eliminate duplicates Z: 21 23.846 1.976 0.645 0.701 0.950 0.650 CB 1.438 21 residues pruned to eliminate duplicates Z: 25 33.864 2.006 0.538 0.944 1.000 0.833 CB 1.551 25 residues pruned to eliminate duplicates Z: 54 61.840 2.162 0.791 0.849 1.000 0.925 CB 1.626 54 residues pruned to eliminate duplicates Z: 18 28.616 2.036 0.792 0.803 0.941 0.824 CB 1.552 18 residues pruned to eliminate duplicates Z: 54 55.986 2.118 0.770 0.819 0.981 0.811 CB 1.585 54 residues pruned to eliminate duplicates Z: 50 43.152 2.066 0.685 0.678 0.939 0.633 CB 1.601 50 residues pruned to eliminate duplicates Z: 40 60.022 2.158 1.000 0.836 1.000 0.795 CB 1.667 40 residues pruned to eliminate duplicates Z: 41 58.406 2.184 0.970 0.858 0.975 0.800 CB 1.620 41 residues pruned to eliminate duplicates Z: 55 56.255 2.103 0.750 0.811 0.981 0.722 CB 1.617 55 residues pruned to eliminate duplicates Z: 54 67.003 2.148 1.002 0.839 1.000 0.698 CB 1.598 54 residues pruned to eliminate duplicates Z: 44 65.324 2.203 1.027 0.887 0.977 0.698 CB 1.646 44 residues pruned to eliminate duplicates Z: 19 34.911 2.071 0.871 0.877 0.944 0.889 CB 1.632 19 residues pruned to eliminate duplicates Z: 42 52.318 2.171 0.799 0.869 0.951 0.756 CB 1.606 42 residues pruned to eliminate duplicates Z: 54 67.032 2.157 1.005 0.846 1.000 0.736 CB 1.582 54 residues pruned to eliminate duplicates Z: 18 37.156 2.006 1.079 0.905 1.000 0.588 CB 1.538 18 residues pruned to eliminate duplicates Z: 41 55.902 2.153 0.947 0.857 0.975 0.800 CB 1.593 41 residues pruned to eliminate duplicates Z: 54 57.582 2.142 0.842 0.832 0.981 0.717 CB 1.533 54 residues pruned to eliminate duplicates Z: 41 53.947 2.183 1.008 0.849 0.925 0.675 CB 1.559 41 residues pruned to eliminate duplicates Z: 55 50.584 2.098 0.822 0.797 0.963 0.722 CB 1.441 55 residues pruned to eliminate duplicates Z: 45 58.613 2.163 0.885 0.886 1.000 0.705 CB 1.564 45 residues pruned to eliminate duplicates Z: 46 56.152 2.147 0.878 0.873 0.978 0.711 CB 1.545 46 residues pruned to eliminate duplicates Z: 40 58.673 2.192 1.142 0.857 0.923 0.744 CB 1.597 40 residues pruned to eliminate duplicates Z: 23 32.046 2.048 0.896 0.816 0.909 0.773 CB 1.471 23 residues pruned to eliminate duplicates Z: 23 32.088 1.968 0.764 0.892 0.955 0.955 CB 1.484 23 residues pruned to eliminate duplicates Z: 55 55.478 2.108 0.856 0.787 1.000 0.778 CB 1.500 55 residues pruned to eliminate duplicates Z: 47 51.376 2.090 0.885 0.807 0.935 0.652 CB 1.574 47 residues pruned to eliminate duplicates Z: 42 49.282 2.113 0.935 0.744 0.951 0.756 CB 1.590 42 residues pruned to eliminate duplicates Z: 39 54.762 2.155 0.997 0.807 0.947 0.711 CB 1.666 39 residues pruned to eliminate duplicates Z: 56 60.210 2.080 0.955 0.802 0.982 0.745 CB 1.561 56 residues pruned to eliminate duplicates Z: 41 59.391 2.192 0.967 0.884 0.950 0.800 CB 1.657 41 residues pruned to eliminate duplicates Z: 46 61.373 2.145 0.967 0.874 1.000 0.644 CB 1.578 46 residues pruned to eliminate duplicates Z: 45 57.139 2.156 0.900 0.859 0.977 0.727 CB 1.583 45 residues pruned to eliminate duplicates Z: 40 54.564 2.161 0.954 0.830 0.949 0.692 CB 1.640 40 residues pruned to eliminate duplicates Z: 40 57.370 2.190 0.945 0.801 0.974 0.821 CB 1.701 40 residues pruned to eliminate duplicates Z: 41 57.227 2.146 0.988 0.838 0.975 0.775 CB 1.626 41 residues pruned to eliminate duplicates Z: 55 66.509 2.142 1.041 0.828 0.981 0.778 CB 1.588 55 residues pruned to eliminate duplicates Z: 54 59.666 2.127 0.913 0.823 1.000 0.679 CB 1.522 54 residues pruned to eliminate duplicates Z: 44 65.142 2.149 1.196 0.882 1.000 0.605 CB 1.523 44 residues pruned to eliminate duplicates Z: 46 62.953 2.166 1.151 0.865 0.978 0.778 CB 1.509 46 residues pruned to eliminate duplicates Z: 35 40.769 1.996 1.158 0.890 0.853 0.706 CB 1.370 62 residues pruned to eliminate duplicates Z: 24 46.858 2.109 1.302 0.904 1.000 0.826 CB 1.433 24 residues pruned to eliminate duplicates Z: 11 8.490 1.595 0.750 0.747 0.800 0.600 CB 0.964 8 residues pruned to eliminate duplicates Z: 11 8.460 1.557 0.759 0.818 0.700 0.500 CB 1.059 11 residues pruned to eliminate duplicates Z: 11 8.537 1.561 0.634 0.841 0.800 0.800 CB 0.986 10 residues pruned to eliminate duplicates Z: 14 9.456 1.485 0.777 0.868 1.000 0.846 CB 0.726 13 residues pruned to eliminate duplicates Z: 13 8.591 1.479 0.713 0.806 0.833 0.583 CB 0.899 13 residues pruned to eliminate duplicates Z: 11 7.603 1.608 0.615 0.732 0.800 0.300 CB 0.939 11 residues pruned to eliminate duplicates Z: 11 5.481 1.499 0.451 0.509 0.700 0.200 N 1.128 10 residues pruned to eliminate duplicates Z: 11 11.918 1.559 0.777 0.855 1.000 0.800 CB 1.004 10 residues pruned to eliminate duplicates Z: 15 8.616 1.538 0.510 0.663 0.857 0.500 CB 0.995 13 residues pruned to eliminate duplicates Z: 7 3.811 1.401 0.343 0.725 0.667 0.333 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 3.875 1.437 0.620 0.452 0.800 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 2.132 1.341 0.517 0.404 0.800 0.400 CB 0.648 Z: 11 6.040 1.603 0.996 0.664 0.800 0.700 CB 0.641 11 residues pruned to eliminate duplicates Z: 20 16.651 1.769 0.802 0.719 0.947 0.632 CB 1.038 20 residues pruned to eliminate duplicates Z: 35 19.007 1.731 0.669 0.644 0.941 0.471 CB 1.048 35 residues pruned to eliminate duplicates Z: 25 8.639 1.785 0.218 0.412 0.833 0.500 CB 1.067 18 residues pruned to eliminate duplicates Z: 6 7.427 1.974 0.145 0.477 1.000 0.400 CA 1.504 6 residues pruned to eliminate duplicates Z: 26 13.740 1.764 0.482 0.469 0.960 0.720 CB 1.131 23 residues pruned to eliminate duplicates Z: 10 5.224 1.564 0.559 0.666 0.778 0.556 CB 0.788 10 residues pruned to eliminate duplicates Z: 24 9.149 1.811 0.335 0.346 0.870 0.652 CB 1.073 24 residues pruned to eliminate duplicates Z: 29 14.032 1.767 0.525 0.439 0.893 0.607 CB 1.174 29 residues pruned to eliminate duplicates Z: 14 12.242 1.606 0.844 0.838 0.846 0.538 CB 1.013 8 residues pruned to eliminate duplicates Z: 11 8.396 1.578 0.446 0.914 1.000 0.900 CB 0.823 11 residues pruned to eliminate duplicates Z: 15 6.224 1.684 0.519 0.396 0.643 0.429 CB 1.129 15 residues pruned to eliminate duplicates Z: 65 31.273 1.864 0.591 0.633 0.922 0.719 CB 1.262 65 residues pruned to eliminate duplicates Z: 43 27.655 1.866 0.541 0.644 0.952 0.714 CB 1.363 45 residues pruned to eliminate duplicates Z: 12 12.375 1.676 0.555 0.869 0.909 0.909 CB 1.150 12 residues pruned to eliminate duplicates Z: 23 8.356 1.587 0.745 0.491 0.773 0.455 CB 0.840 23 residues pruned to eliminate duplicates Z: 11 7.649 1.601 0.432 0.683 0.900 0.700 CB 0.991 11 residues pruned to eliminate duplicates Z: 17 9.254 1.700 0.693 0.661 0.812 0.562 CB 0.852 17 residues pruned to eliminate duplicates Z: 44 26.649 1.863 0.734 0.570 0.930 0.698 CB 1.264 44 residues pruned to eliminate duplicates Z: 10 5.123 1.459 0.527 0.660 0.667 0.444 CB 0.991 Z: 17 14.837 1.705 0.372 0.884 0.938 0.625 CB 1.222 7 residues pruned to eliminate duplicates Z: 16 15.767 1.787 0.665 0.836 0.867 0.600 CB 1.181 36 residues pruned to eliminate duplicates Z: 35 21.225 1.800 0.651 0.611 0.824 0.559 CB 1.338 35 residues pruned to eliminate duplicates Z: 37 35.741 1.990 0.603 0.777 0.944 0.750 CB 1.548 37 residues pruned to eliminate duplicates Z: 30 17.166 1.777 0.561 0.616 0.862 0.655 CB 1.194 30 residues pruned to eliminate duplicates Z: 21 17.593 1.816 0.583 0.580 0.900 0.650 CB 1.408 21 residues pruned to eliminate duplicates Z: 41 38.444 1.962 0.728 0.807 0.950 0.750 CB 1.444 41 residues pruned to eliminate duplicates Z: 15 15.770 1.878 0.726 0.548 0.786 0.643 CB 1.579 15 residues pruned to eliminate duplicates Z: 36 39.167 2.028 0.684 0.801 1.000 0.743 CB 1.490 36 residues pruned to eliminate duplicates Z: 24 13.995 1.817 0.500 0.520 0.826 0.565 CB 1.271 24 residues pruned to eliminate duplicates Z: 37 44.083 2.021 0.852 0.812 1.000 0.833 CB 1.497 37 residues pruned to eliminate duplicates Z: 93 33.814 1.828 0.627 0.582 0.870 0.620 CB 1.259 93 residues pruned to eliminate duplicates Z: 15 18.294 1.903 0.785 0.737 0.857 0.714 CB 1.358 15 residues pruned to eliminate duplicates Z: 37 38.416 2.031 0.816 0.752 0.917 0.778 CB 1.513 37 residues pruned to eliminate duplicates Z: 37 35.426 2.005 0.607 0.788 0.944 0.861 CB 1.507 37 residues pruned to eliminate duplicates Z: 38 35.924 1.997 0.567 0.768 0.973 0.811 CB 1.529 38 residues pruned to eliminate duplicates Z: 37 41.343 2.038 0.821 0.786 0.944 0.750 CB 1.528 37 residues pruned to eliminate duplicates Z: 43 56.689 2.122 0.949 0.854 0.976 0.690 CB 1.601 43 residues pruned to eliminate duplicates Z: 35 45.005 2.078 0.923 0.786 0.971 0.765 CB 1.548 35 residues pruned to eliminate duplicates Z: 39 39.742 1.989 0.868 0.773 0.947 0.737 CB 1.439 39 residues pruned to eliminate duplicates Z: 37 46.710 2.067 0.918 0.810 0.972 0.806 CB 1.542 37 residues pruned to eliminate duplicates Z: 21 28.387 1.924 1.007 0.688 0.950 0.700 CB 1.456 21 residues pruned to eliminate duplicates Z: 35 43.322 2.070 1.027 0.776 0.941 0.647 CB 1.474 35 residues pruned to eliminate duplicates Z: 36 48.355 2.058 1.054 0.822 0.971 0.743 CB 1.506 36 residues pruned to eliminate duplicates Z: 39 40.106 1.992 1.029 0.771 0.974 0.684 CB 1.301 39 residues pruned to eliminate duplicates Z: 22 39.714 2.083 1.008 0.844 1.000 0.667 CB 1.542 22 residues pruned to eliminate duplicates Z: 31 48.391 2.110 1.038 0.825 1.000 0.733 CB 1.551 31 residues pruned to eliminate duplicates Z: 13 23.814 1.886 1.089 0.845 0.917 0.583 N 1.416 13 residues pruned to eliminate duplicates Z: 40 48.179 2.028 1.133 0.926 0.923 0.564 CB 1.355 40 residues pruned to eliminate duplicates Z: 53 48.462 2.012 0.955 0.805 0.962 0.538 CB 1.361 53 residues pruned to eliminate duplicates Z: 37 42.320 2.033 0.964 0.791 0.972 0.667 CB 1.408 37 residues pruned to eliminate duplicates Z: 32 43.770 2.060 0.951 0.794 0.968 0.774 CB 1.562 32 residues pruned to eliminate duplicates Z: 37 45.850 2.033 0.955 0.809 0.944 0.806 CB 1.556 37 residues pruned to eliminate duplicates Z: 80 31.804 1.849 0.714 0.570 0.873 0.608 CB 1.208 80 residues pruned to eliminate duplicates Z: 22 21.210 1.926 0.748 0.580 0.857 0.619 CB 1.484 21 residues pruned to eliminate duplicates Z: 6 4.925 1.527 0.630 0.449 0.800 0.400 O 1.166 6 residues pruned to eliminate duplicates Z: 18 20.699 2.006 0.433 0.749 0.882 0.647 CB 1.585 18 residues pruned to eliminate duplicates Z: 16 26.890 2.099 0.797 0.853 1.000 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 16 24.843 2.139 0.634 0.767 0.933 0.733 CB 1.552 16 residues pruned to eliminate duplicates Z: 19 20.880 2.033 0.578 0.697 0.889 0.611 CB 1.442 20 residues pruned to eliminate duplicates Z: 15 23.826 2.061 0.587 0.816 0.929 0.786 CB 1.593 15 residues pruned to eliminate duplicates Z: 18 23.038 2.055 0.694 0.699 0.941 0.765 CB 1.422 18 residues pruned to eliminate duplicates Z: 20 23.020 1.982 0.568 0.686 0.947 0.684 CB 1.513 20 residues pruned to eliminate duplicates Z: 23 18.448 1.905 0.538 0.639 0.864 0.455 CB 1.364 23 residues pruned to eliminate duplicates Z: 38 27.612 1.946 0.665 0.633 0.865 0.541 CB 1.429 40 residues pruned to eliminate duplicates Z: 14 27.430 2.106 0.797 0.824 1.000 0.846 CB 1.518 14 residues pruned to eliminate duplicates Z: 19 23.563 1.951 0.617 0.701 0.944 0.833 CA 1.552 19 residues pruned to eliminate duplicates Z: 24 19.532 1.834 0.582 0.559 0.913 0.609 CB 1.451 24 residues pruned to eliminate duplicates Z: 19 27.352 2.033 0.700 0.690 1.000 0.667 CB 1.567 18 residues pruned to eliminate duplicates Z: 15 31.497 2.097 0.787 0.845 1.000 0.857 CB 1.669 15 residues pruned to eliminate duplicates Z: 9 2.737 1.576 0.219 0.426 0.875 0.250 CB 0.622 9 residues pruned to eliminate duplicates Z: 7 4.557 1.725 0.458 0.411 1.000 0.333 CB 0.812 7 residues pruned to eliminate duplicates Z: 7 4.772 1.624 0.558 0.441 0.833 0.500 CB 0.981 7 residues pruned to eliminate duplicates Z: 17 20.957 1.936 0.655 0.821 1.000 0.688 CB 1.238 17 residues pruned to eliminate duplicates Z: 17 18.244 1.898 0.599 0.753 0.938 0.625 CB 1.279 17 residues pruned to eliminate duplicates Z: 34 22.213 1.808 0.590 0.690 0.909 0.636 CB 1.243 34 residues pruned to eliminate duplicates Z: 16 19.466 1.894 0.555 0.721 1.000 0.733 CB 1.397 16 residues pruned to eliminate duplicates Z: 17 13.961 1.904 0.090 0.780 1.000 0.688 CB 1.314 17 residues pruned to eliminate duplicates Z: 15 14.936 1.960 0.146 0.767 1.000 0.643 CB 1.403 15 residues pruned to eliminate duplicates Z: 15 15.634 1.909 0.233 0.848 1.000 0.857 CB 1.316 15 residues pruned to eliminate duplicates Z: 17 14.511 1.926 0.175 0.805 1.000 0.875 CB 1.228 17 residues pruned to eliminate duplicates Z: 16 17.794 1.966 0.415 0.774 0.933 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 18 13.895 1.959 0.144 0.736 0.882 0.765 CB 1.379 18 residues pruned to eliminate duplicates Z: 19 17.971 1.949 0.365 0.735 0.944 0.722 CB 1.365 19 residues pruned to eliminate duplicates Z: 17 18.444 1.972 0.451 0.780 0.938 0.812 CB 1.343 17 residues pruned to eliminate duplicates Z: 16 18.901 1.965 0.384 0.804 1.000 0.800 CB 1.376 16 residues pruned to eliminate duplicates Z: 37 17.124 1.717 0.431 0.517 0.944 0.556 CB 1.209 37 residues pruned to eliminate duplicates Z: 19 17.532 1.923 0.478 0.787 0.944 0.722 CB 1.196 19 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 14 B: 12 C: 21 D: 17 E: 71 F: 103 CC for partial structure against native data = 44.79 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.718, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.743, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.743, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.743, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 931 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 39.350 2.150 0.952 0.899 0.950 0.800 CB 1.577 B: 14 27.712 2.003 0.841 0.897 1.000 0.692 CB 1.493 C: 21 28.096 1.959 0.845 0.895 0.950 0.450 CB 1.312 D: 15 24.022 2.064 0.697 0.825 0.929 0.786 CB 1.490 E: 25 32.634 1.961 0.692 0.809 0.917 0.792 CB 1.673 F: 23 41.968 2.122 1.102 0.907 0.909 0.864 CB 1.569 21 residues pruned to eliminate duplicates G: 14 27.074 2.026 0.730 0.893 1.000 0.769 CB 1.539 14 residues pruned to eliminate duplicates H: 21 39.647 2.105 0.755 0.934 1.000 0.850 CB 1.673 25 residues pruned to eliminate duplicates I: 25 34.173 1.986 0.863 0.918 0.958 0.458 CB 1.387 21 residues pruned to eliminate duplicates J: 20 42.705 2.204 1.054 0.943 0.947 0.947 CB 1.583 20 residues pruned to eliminate duplicates K: 15 27.120 2.026 0.721 0.822 1.000 0.714 CB 1.573 15 residues pruned to eliminate duplicates L: 24 33.885 2.045 0.573 0.844 1.000 0.870 CB 1.634 24 residues pruned to eliminate duplicates M: 26 36.221 1.978 0.730 0.862 0.920 0.880 CA 1.690 26 residues pruned to eliminate duplicates N: 16 27.419 1.993 1.075 0.880 0.933 0.667 CB 1.329 15 residues pruned to eliminate duplicates O: 21 32.205 2.122 0.494 0.923 1.000 0.900 CB 1.595 21 residues pruned to eliminate duplicates P: 28 31.495 1.932 0.793 0.810 0.889 0.704 CB 1.503 28 residues pruned to eliminate duplicates Q: 40 47.897 2.034 0.739 0.889 0.974 0.769 CB 1.602 42 residues pruned to eliminate duplicates R: 23 42.057 2.081 1.391 0.865 0.909 0.500 CB 1.453 23 residues pruned to eliminate duplicates S: 18 29.909 1.986 0.858 0.904 0.882 0.882 CB 1.588 18 residues pruned to eliminate duplicates T: 22 31.257 2.048 0.754 0.919 0.857 0.857 CB 1.561 22 residues pruned to eliminate duplicates U: 35 30.649 1.934 0.621 0.840 0.882 0.735 CB 1.418 23 residues pruned to eliminate duplicates V: 14 25.219 2.046 0.601 0.806 1.000 0.769 CB 1.634 14 residues pruned to eliminate duplicates W: 24 34.975 2.020 0.855 0.864 0.957 0.783 CB 1.492 24 residues pruned to eliminate duplicates X: 14 20.887 2.059 0.482 0.798 0.923 0.692 CB 1.584 14 residues pruned to eliminate duplicates Y: 27 32.604 1.942 0.798 0.883 1.000 0.500 CB 1.324 27 residues pruned to eliminate duplicates Z: 14 26.051 2.104 0.811 0.903 1.000 0.615 CB 1.351 14 residues pruned to eliminate duplicates Z: 21 40.901 2.104 0.757 0.867 1.000 0.750 CB 1.809 21 residues pruned to eliminate duplicates Z: 12 15.617 1.916 0.634 0.712 0.909 0.636 CB 1.366 11 residues pruned to eliminate duplicates Z: 22 39.269 2.045 1.124 0.937 0.952 0.810 CB 1.441 22 residues pruned to eliminate duplicates Z: 25 36.845 2.034 0.903 0.873 0.958 0.625 CB 1.477 25 residues pruned to eliminate duplicates Z: 25 33.189 1.996 0.648 0.896 1.000 0.875 CB 1.475 25 residues pruned to eliminate duplicates Z: 31 28.555 2.003 0.364 0.786 0.900 0.833 CB 1.649 31 residues pruned to eliminate duplicates Z: 35 38.760 1.953 0.965 0.814 0.912 0.647 CB 1.446 35 residues pruned to eliminate duplicates Z: 32 36.096 2.022 0.921 0.871 0.935 0.774 CB 1.302 34 residues pruned to eliminate duplicates Z: 24 35.750 2.042 0.802 0.922 0.913 0.870 CB 1.560 24 residues pruned to eliminate duplicates Z: 44 54.460 2.037 1.019 0.901 0.953 0.721 CB 1.511 44 residues pruned to eliminate duplicates Z: 24 26.462 1.948 0.667 0.865 0.957 0.739 CB 1.301 24 residues pruned to eliminate duplicates Z: 21 42.051 2.114 0.923 0.905 1.000 0.900 CB 1.647 21 residues pruned to eliminate duplicates Z: 15 23.975 2.055 0.771 0.798 0.929 0.571 CB 1.460 15 residues pruned to eliminate duplicates Z: 22 44.937 2.091 1.073 0.917 0.952 0.905 CB 1.677 22 residues pruned to eliminate duplicates Z: 24 35.524 2.025 0.818 0.916 1.000 0.652 CB 1.421 24 residues pruned to eliminate duplicates Z: 25 38.227 1.949 0.944 0.920 1.000 0.792 CB 1.451 25 residues pruned to eliminate duplicates Z: 26 28.527 1.986 0.836 0.898 0.880 0.360 CB 1.273 26 residues pruned to eliminate duplicates Z: 20 35.403 1.996 0.888 0.873 1.000 0.842 CB 1.569 20 residues pruned to eliminate duplicates Z: 15 19.277 1.765 0.459 0.910 1.000 0.857 CB 1.419 Z: 24 33.925 2.046 0.688 0.913 0.957 0.739 CB 1.515 23 residues pruned to eliminate duplicates Z: 15 21.323 2.050 0.575 0.781 1.000 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 23 40.996 2.080 1.010 0.865 1.000 0.773 CB 1.532 23 residues pruned to eliminate duplicates Z: 41 51.202 2.144 1.004 0.839 0.925 0.600 CB 1.521 73 residues pruned to eliminate duplicates Z: 9 17.663 1.985 1.007 0.884 1.000 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 23 41.106 2.072 0.965 0.888 0.955 0.864 CB 1.625 23 residues pruned to eliminate duplicates Z: 22 37.921 2.083 1.075 0.884 0.952 0.810 CB 1.452 22 residues pruned to eliminate duplicates Z: 22 39.181 1.978 1.102 0.909 0.905 0.667 CB 1.613 Z: 21 45.487 2.156 1.243 0.915 0.950 0.850 CB 1.565 21 residues pruned to eliminate duplicates Z: 15 13.374 1.848 0.308 0.794 0.929 0.714 CB 1.231 15 residues pruned to eliminate duplicates Z: 14 17.871 1.824 0.346 0.908 1.000 0.769 CB 1.434 14 residues pruned to eliminate duplicates Z: 20 30.139 1.996 0.599 0.912 0.947 0.947 CB 1.620 20 residues pruned to eliminate duplicates Z: 11 15.636 1.871 0.495 0.900 1.000 0.900 CB 1.263 11 residues pruned to eliminate duplicates Z: 11 16.552 1.963 0.383 0.871 1.000 0.900 CB 1.406 Z: 16 24.713 2.034 0.679 0.858 0.867 0.800 CB 1.587 16 residues pruned to eliminate duplicates Z: 11 11.671 1.661 0.517 0.842 1.000 0.800 CB 1.091 Z: 21 28.658 2.059 0.472 0.889 0.950 0.850 CB 1.602 20 residues pruned to eliminate duplicates Z: 11 18.201 1.854 0.756 0.901 1.000 0.600 CB 1.262 11 residues pruned to eliminate duplicates Z: 24 33.266 2.081 0.797 0.868 0.913 0.609 CB 1.485 24 residues pruned to eliminate duplicates Z: 43 47.974 2.055 0.932 0.885 0.929 0.714 CB 1.450 66 residues pruned to eliminate duplicates Z: 33 40.912 2.014 0.814 0.895 0.969 0.844 CB 1.465 33 residues pruned to eliminate duplicates Z: 15 22.840 1.980 0.922 0.796 0.857 0.714 CB 1.445 15 residues pruned to eliminate duplicates Z: 14 24.344 1.865 1.070 0.885 0.923 0.692 CB 1.368 15 residues pruned to eliminate duplicates Z: 9 11.483 1.791 0.305 0.841 0.875 0.750 CB 1.480 Z: 26 34.499 1.996 0.612 0.889 1.000 0.800 CB 1.544 26 residues pruned to eliminate duplicates Z: 14 20.256 1.866 0.589 0.930 0.923 0.923 CB 1.435 14 residues pruned to eliminate duplicates Z: 20 36.938 2.128 0.959 0.922 0.947 0.789 CB 1.509 20 residues pruned to eliminate duplicates Z: 13 20.604 1.941 0.464 0.925 1.000 1.000 CB 1.469 13 residues pruned to eliminate duplicates Z: 25 33.196 2.020 0.583 0.915 0.958 0.708 CB 1.563 25 residues pruned to eliminate duplicates Z: 13 18.165 1.909 0.524 0.881 1.000 0.833 CB 1.306 11 residues pruned to eliminate duplicates Z: 14 23.999 1.873 0.796 0.938 1.000 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 14.902 1.808 0.555 0.806 1.000 0.769 CB 1.126 14 residues pruned to eliminate duplicates Z: 14 19.087 1.835 0.780 0.893 0.846 0.462 CB 1.375 14 residues pruned to eliminate duplicates Z: 33 15.144 1.778 0.367 0.625 0.812 0.656 CB 1.205 15 residues pruned to eliminate duplicates Z: 8 8.123 1.780 0.585 0.626 0.857 0.571 CB 1.127 Z: 14 17.149 1.860 0.622 0.824 1.000 0.846 CB 1.191 14 residues pruned to eliminate duplicates Z: 14 6.586 1.800 0.422 0.472 0.692 0.462 CB 1.061 Z: 14 15.184 1.792 0.521 0.871 1.000 0.769 CB 1.128 Z: 22 42.893 2.105 1.233 0.914 0.905 0.810 CB 1.556 22 residues pruned to eliminate duplicates Z: 13 23.543 1.920 0.762 0.908 1.000 0.667 CB 1.426 13 residues pruned to eliminate duplicates Z: 12 10.723 1.753 0.765 0.781 0.909 0.727 CB 0.897 11 residues pruned to eliminate duplicates Z: 14 18.128 1.792 0.499 0.857 1.000 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 22 12.964 1.716 0.421 0.560 0.905 0.571 CB 1.209 24 residues pruned to eliminate duplicates Z: 13 22.192 2.061 0.513 0.849 1.000 0.917 CB 1.523 13 residues pruned to eliminate duplicates Z: 21 40.457 2.085 0.985 0.929 1.000 0.800 CB 1.530 Z: 31 31.238 1.974 0.669 0.670 0.900 0.733 CA 1.644 31 residues pruned to eliminate duplicates Z: 14 22.914 1.828 0.794 0.852 1.000 0.769 CB 1.433 14 residues pruned to eliminate duplicates Z: 13 16.875 1.860 0.468 0.863 0.917 0.833 CB 1.428 13 residues pruned to eliminate duplicates Z: 15 16.490 1.712 0.481 0.858 1.000 0.643 CB 1.280 14 residues pruned to eliminate duplicates Z: 21 34.122 1.983 0.839 0.893 1.000 0.800 CB 1.503 21 residues pruned to eliminate duplicates Z: 14 25.034 1.882 0.899 0.893 0.923 0.692 CB 1.511 14 residues pruned to eliminate duplicates Z: 13 17.903 1.833 0.596 0.844 1.000 0.667 CB 1.315 14 residues pruned to eliminate duplicates Z: 14 27.485 2.062 0.912 0.918 1.000 0.846 CB 1.364 14 residues pruned to eliminate duplicates Z: 13 9.823 1.736 0.580 0.725 0.917 0.500 CB 0.921 10 residues pruned to eliminate duplicates Z: 12 15.408 1.635 0.564 0.807 1.000 0.909 N 1.390 14 residues pruned to eliminate duplicates Z: 38 41.779 2.042 0.619 0.892 0.892 0.757 CB 1.673 38 residues pruned to eliminate duplicates Z: 10 13.008 1.732 0.316 0.851 1.000 1.000 CB 1.408 9 residues pruned to eliminate duplicates Z: 12 4.005 1.557 0.573 0.275 0.636 0.273 CB 1.000 Z: 10 6.918 1.743 0.363 0.482 0.889 0.667 CB 1.111 10 residues pruned to eliminate duplicates Z: 21 36.647 2.115 0.696 0.913 0.950 0.950 CB 1.702 21 residues pruned to eliminate duplicates Z: 10 10.814 1.707 0.476 0.854 1.000 0.667 CB 1.057 9 residues pruned to eliminate duplicates Z: 14 6.784 1.582 0.625 0.516 0.692 0.308 N 1.041 14 residues pruned to eliminate duplicates Z: 16 21.894 1.940 0.887 0.831 0.933 0.667 CB 1.243 16 residues pruned to eliminate duplicates Z: 26 29.942 2.009 0.742 0.844 0.840 0.560 CB 1.516 26 residues pruned to eliminate duplicates Z: 13 11.706 1.744 0.515 0.778 0.917 0.500 CB 1.091 13 residues pruned to eliminate duplicates Z: 6 2.872 1.511 0.271 0.321 0.600 0.600 O 1.358 Z: 24 32.830 1.999 0.619 0.879 0.913 0.826 CB 1.679 24 residues pruned to eliminate duplicates Z: 22 36.074 2.104 0.645 0.894 0.952 0.857 CB 1.713 22 residues pruned to eliminate duplicates Z: 12 19.456 1.884 0.622 0.871 1.000 0.909 CB 1.400 12 residues pruned to eliminate duplicates Z: 15 14.647 1.777 0.703 0.791 0.857 0.786 CB 1.168 14 residues pruned to eliminate duplicates Z: 23 19.972 1.941 0.404 0.694 0.864 0.636 CB 1.516 37 residues pruned to eliminate duplicates Z: 9 12.449 1.698 0.408 0.853 1.000 0.750 CB 1.360 Z: 34 34.056 1.959 0.718 0.848 0.939 0.788 CB 1.391 34 residues pruned to eliminate duplicates Z: 31 17.510 1.796 0.343 0.602 0.900 0.567 CB 1.336 34 residues pruned to eliminate duplicates Z: 11 10.660 1.805 0.127 0.798 1.000 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 14 13.684 1.754 0.340 0.879 1.000 0.769 CB 1.171 14 residues pruned to eliminate duplicates Z: 18 27.575 1.969 1.142 0.928 0.882 0.529 CB 1.258 18 residues pruned to eliminate duplicates Z: 9 8.649 1.847 0.152 0.710 1.000 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 9 11.536 1.906 -0.010 0.789 1.000 0.750 CB 1.676 9 residues pruned to eliminate duplicates Z: 21 36.108 2.082 0.967 0.840 0.950 0.700 CB 1.549 21 residues pruned to eliminate duplicates Z: 10 12.015 1.896 0.770 0.795 0.889 0.556 CB 1.037 12 residues pruned to eliminate duplicates Z: 10 18.442 2.033 0.723 0.920 0.889 0.778 CB 1.390 10 residues pruned to eliminate duplicates Z: 14 22.782 2.065 0.591 0.923 1.000 0.923 CB 1.351 14 residues pruned to eliminate duplicates Z: 11 4.445 1.715 0.159 0.349 0.900 0.400 CB 0.925 Z: 12 15.475 1.706 0.567 0.867 0.909 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 13 14.045 1.743 0.618 0.737 0.917 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 9 2.195 1.360 0.742 0.186 0.625 0.500 CB 0.764 Z: 14 17.724 1.844 0.384 0.875 1.000 0.769 CB 1.400 14 residues pruned to eliminate duplicates Z: 26 32.425 2.031 0.571 0.859 0.960 0.800 CB 1.559 25 residues pruned to eliminate duplicates Z: 11 7.081 1.833 0.478 0.491 0.800 0.400 CB 1.042 11 residues pruned to eliminate duplicates Z: 6 6.173 1.671 0.648 0.751 0.800 0.600 CB 1.002 Z: 14 6.609 1.586 0.519 0.455 0.846 0.462 CB 0.942 11 residues pruned to eliminate duplicates Z: 11 8.135 1.866 0.340 0.633 0.900 0.800 CB 1.009 14 residues pruned to eliminate duplicates Z: 7 12.639 1.849 0.597 0.864 1.000 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 15 22.777 1.971 0.739 0.874 0.929 0.786 CB 1.392 15 residues pruned to eliminate duplicates Z: 36 26.804 1.857 0.473 0.884 0.971 0.743 CB 1.231 36 residues pruned to eliminate duplicates Z: 8 8.565 1.834 0.478 0.674 0.857 0.714 CB 1.187 Z: 11 9.280 1.701 0.249 0.815 1.000 0.700 CB 1.050 11 residues pruned to eliminate duplicates Z: 9 8.825 1.890 0.173 0.836 0.875 0.875 CB 1.203 9 residues pruned to eliminate duplicates Z: 12 12.606 1.678 0.441 0.812 0.909 0.818 CB 1.317 12 residues pruned to eliminate duplicates Z: 16 23.207 1.844 1.241 0.835 0.800 0.467 CB 1.358 16 residues pruned to eliminate duplicates Z: 10 8.705 1.686 0.412 0.816 0.778 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 56 22.068 1.813 0.578 0.521 0.873 0.491 CB 1.167 43 residues pruned to eliminate duplicates Z: 6 3.935 1.825 0.182 0.466 0.600 0.600 CB 1.407 Z: 24 32.348 2.026 0.470 0.840 1.000 0.913 CA 1.690 21 residues pruned to eliminate duplicates Z: 63 21.116 1.729 0.531 0.561 0.871 0.452 CB 1.097 63 residues pruned to eliminate duplicates Z: 25 26.718 1.922 0.424 0.845 0.917 0.792 CB 1.616 25 residues pruned to eliminate duplicates Z: 22 32.755 1.981 0.742 0.865 0.905 0.857 CB 1.677 22 residues pruned to eliminate duplicates Z: 9 4.024 1.452 0.943 0.185 0.750 0.500 N 0.982 Z: 38 24.465 1.849 0.599 0.633 0.919 0.541 CB 1.306 38 residues pruned to eliminate duplicates Z: 6 2.764 1.569 0.101 0.401 1.000 0.600 CB 0.794 Z: 15 14.851 1.753 0.399 0.814 0.929 0.714 CB 1.327 15 residues pruned to eliminate duplicates Z: 7 7.219 1.777 0.605 0.849 0.667 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 33 30.455 1.887 0.598 0.825 0.938 0.688 CB 1.438 46 residues pruned to eliminate duplicates Z: 23 36.791 2.046 0.743 0.876 1.000 0.818 CB 1.599 23 residues pruned to eliminate duplicates Z: 16 6.426 1.812 0.169 0.344 0.800 0.600 CB 1.160 16 residues pruned to eliminate duplicates Z: 14 17.323 1.817 0.359 0.893 1.000 0.846 CB 1.397 14 residues pruned to eliminate duplicates Z: 8 6.499 1.647 0.190 0.629 1.000 0.857 CB 1.110 6 residues pruned to eliminate duplicates Z: 9 11.389 1.862 1.002 0.621 1.000 0.750 CB 0.963 9 residues pruned to eliminate duplicates Z: 24 20.237 1.853 0.696 0.792 0.739 0.522 CB 1.407 24 residues pruned to eliminate duplicates Z: 18 20.256 1.913 0.726 0.722 0.941 0.765 CB 1.294 19 residues pruned to eliminate duplicates Z: 25 35.754 2.034 0.875 0.905 0.958 0.625 CB 1.421 25 residues pruned to eliminate duplicates Z: 13 14.841 1.588 0.585 0.870 0.917 0.667 CB 1.356 13 residues pruned to eliminate duplicates Z: 15 9.508 1.571 0.565 0.801 0.929 0.714 CB 0.856 Z: 13 16.071 1.765 0.584 0.867 0.917 0.750 N 1.324 13 residues pruned to eliminate duplicates Z: 12 14.726 1.839 0.795 0.873 0.818 0.818 CB 1.198 Z: 7 6.840 1.443 0.767 0.518 0.833 0.333 C 1.291 Z: 10 5.067 1.543 0.223 0.498 0.889 0.556 CB 1.010 8 residues pruned to eliminate duplicates Z: 28 33.414 2.026 0.496 0.878 0.963 0.852 CB 1.600 40 residues pruned to eliminate duplicates Z: 14 17.467 1.704 0.817 0.894 1.000 0.692 CB 1.122 14 residues pruned to eliminate duplicates Z: 10 4.066 1.622 0.132 0.416 0.778 0.333 CB 1.037 Z: 9 9.699 1.695 0.203 0.821 1.000 0.500 O 1.273 8 residues pruned to eliminate duplicates Z: 8 7.863 1.863 0.190 0.572 0.857 0.429 CB 1.458 7 residues pruned to eliminate duplicates Z: 9 8.747 1.624 0.355 0.852 0.875 0.625 CB 1.189 9 residues pruned to eliminate duplicates Z: 7 2.865 1.222 0.476 0.395 0.833 0.833 CB 0.869 Z: 16 14.777 1.861 0.302 0.743 1.000 0.733 CB 1.267 16 residues pruned to eliminate duplicates Z: 14 19.214 1.779 0.806 0.841 1.000 0.769 CB 1.237 14 residues pruned to eliminate duplicates Z: 8 6.974 1.541 0.548 0.702 0.857 0.714 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 5.839 1.570 0.471 0.784 1.000 0.333 CB 0.804 Z: 12 9.682 1.575 0.401 0.828 0.909 0.636 CB 1.096 12 residues pruned to eliminate duplicates Z: 26 35.718 1.969 0.886 0.915 0.960 0.320 CB 1.416 26 residues pruned to eliminate duplicates Z: 12 9.653 1.729 0.652 0.597 0.909 0.636 CB 1.022 19 residues pruned to eliminate duplicates Z: 13 21.579 2.002 0.743 0.681 0.917 0.833 CA 1.649 13 residues pruned to eliminate duplicates Z: 23 19.239 1.890 0.773 0.610 0.864 0.500 CB 1.277 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 29.211 2.134 1.011 0.911 1.000 0.769 CB 1.337 14 residues pruned to eliminate duplicates Z: 16 23.055 2.002 0.859 0.720 0.933 0.600 CB 1.405 16 residues pruned to eliminate duplicates Z: 16 22.831 1.993 0.847 0.724 0.933 0.733 CB 1.402 16 residues pruned to eliminate duplicates Z: 16 22.972 1.997 0.732 0.707 1.000 0.733 CB 1.421 16 residues pruned to eliminate duplicates Z: 17 20.661 1.923 0.718 0.678 1.000 0.688 CB 1.328 17 residues pruned to eliminate duplicates Z: 11 20.631 2.022 0.914 0.712 0.900 0.600 CB 1.545 11 residues pruned to eliminate duplicates Z: 11 19.497 1.954 0.882 0.712 0.900 0.600 N 1.537 11 residues pruned to eliminate duplicates Z: 16 25.729 1.995 1.085 0.738 0.933 0.533 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 24.043 2.009 0.918 0.756 0.929 0.786 CB 1.430 15 residues pruned to eliminate duplicates Z: 11 18.619 2.056 0.976 0.724 0.800 0.500 CB 1.481 11 residues pruned to eliminate duplicates Z: 10 27.357 2.163 1.350 0.808 0.889 0.667 CB 1.543 12 residues pruned to eliminate duplicates Z: 12 30.290 2.138 1.171 0.889 1.000 0.727 CB 1.417 12 residues pruned to eliminate duplicates Z: 10 13.110 1.941 0.503 0.582 1.000 0.667 CB 1.384 8 residues pruned to eliminate duplicates Z: 11 9.330 1.668 0.156 0.795 1.000 0.600 CB 1.181 11 residues pruned to eliminate duplicates Z: 32 24.739 1.889 0.750 0.614 0.903 0.677 CB 1.337 28 residues pruned to eliminate duplicates Z: 8 9.281 1.828 0.441 0.790 0.857 0.714 CB 1.205 8 residues pruned to eliminate duplicates Z: 11 12.435 1.847 0.549 0.712 1.000 0.700 CB 1.135 12 residues pruned to eliminate duplicates Z: 8 12.623 1.858 0.361 0.843 1.000 0.857 CB 1.405 9 residues pruned to eliminate duplicates Z: 12 12.528 1.645 0.575 0.743 1.000 0.455 CB 1.174 12 residues pruned to eliminate duplicates Z: 14 12.148 1.754 0.511 0.676 0.923 0.615 CB 1.170 14 residues pruned to eliminate duplicates Z: 30 24.718 1.959 0.819 0.662 0.897 0.414 CB 1.237 30 residues pruned to eliminate duplicates Z: 13 11.787 1.776 0.584 0.730 0.917 0.583 CB 1.073 13 residues pruned to eliminate duplicates Z: 17 16.764 1.887 0.767 0.640 0.812 0.375 CB 1.357 17 residues pruned to eliminate duplicates Z: 14 18.297 1.785 0.662 0.867 1.000 0.692 CB 1.252 14 residues pruned to eliminate duplicates Z: 21 18.024 1.876 0.538 0.631 0.850 0.450 CB 1.453 21 residues pruned to eliminate duplicates Z: 14 16.857 1.793 0.602 0.892 0.923 0.538 CB 1.267 14 residues pruned to eliminate duplicates Z: 13 16.861 1.804 0.822 0.786 0.917 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 20 15.005 1.832 0.490 0.557 0.947 0.526 CB 1.260 12 residues pruned to eliminate duplicates Z: 14 19.444 1.791 0.848 0.892 0.923 0.615 CB 1.268 14 residues pruned to eliminate duplicates Z: 21 15.021 1.805 0.541 0.583 0.900 0.250 CB 1.239 21 residues pruned to eliminate duplicates Z: 19 19.977 1.876 0.636 0.653 1.000 0.333 CB 1.331 22 residues pruned to eliminate duplicates Z: 12 13.685 1.797 0.502 0.818 1.000 0.545 CB 1.160 12 residues pruned to eliminate duplicates Z: 23 17.279 1.791 0.566 0.646 0.955 0.591 CB 1.201 23 residues pruned to eliminate duplicates Z: 21 19.813 1.869 0.628 0.637 1.000 0.650 CB 1.280 20 residues pruned to eliminate duplicates Z: 14 21.134 1.982 0.892 0.735 1.000 0.769 CB 1.266 14 residues pruned to eliminate duplicates Z: 21 20.754 1.883 0.718 0.629 0.950 0.500 CB 1.338 20 residues pruned to eliminate duplicates Z: 17 11.665 1.715 0.566 0.595 0.812 0.375 CB 1.221 17 residues pruned to eliminate duplicates Z: 17 16.142 1.885 0.685 0.541 0.875 0.438 CB 1.394 17 residues pruned to eliminate duplicates Z: 21 18.428 1.845 0.720 0.638 0.900 0.600 CB 1.268 21 residues pruned to eliminate duplicates Z: 13 7.138 1.503 0.399 0.899 1.000 0.917 CB 0.701 13 residues pruned to eliminate duplicates Z: 6 4.469 1.554 0.394 0.681 1.000 0.800 CB 0.781 5 residues pruned to eliminate duplicates Z: 15 8.429 1.523 0.541 0.827 0.857 0.643 CB 0.844 15 residues pruned to eliminate duplicates Z: 13 11.204 1.587 0.740 0.736 0.917 0.667 CB 1.034 15 residues pruned to eliminate duplicates Z: 13 9.938 1.521 0.549 0.843 1.000 0.667 CB 0.907 14 residues pruned to eliminate duplicates Z: 11 11.417 1.613 0.501 0.849 1.000 0.800 CB 1.106 11 residues pruned to eliminate duplicates Z: 14 10.834 1.578 0.480 0.771 0.923 0.692 CB 1.097 14 residues pruned to eliminate duplicates Z: 9 7.887 1.447 0.817 0.766 0.875 0.500 CB 0.958 9 residues pruned to eliminate duplicates Z: 13 11.571 1.549 0.512 0.822 1.000 0.750 CB 1.079 13 residues pruned to eliminate duplicates Z: 15 8.711 1.466 0.522 0.848 1.000 0.643 CB 0.774 15 residues pruned to eliminate duplicates Z: 13 7.582 1.506 0.554 0.663 0.917 0.333 CB 0.877 8 residues pruned to eliminate duplicates Z: 12 9.486 1.566 0.656 0.779 0.818 0.182 CB 1.054 12 residues pruned to eliminate duplicates Z: 11 8.292 1.579 0.615 0.710 0.800 0.200 CB 1.062 11 residues pruned to eliminate duplicates Z: 33 16.187 1.789 0.429 0.453 0.812 0.469 CB 1.446 33 residues pruned to eliminate duplicates Z: 9 6.036 1.545 0.795 0.397 0.750 0.250 CB 1.144 9 residues pruned to eliminate duplicates Z: 18 21.558 2.055 0.446 0.735 0.941 0.588 CB 1.513 18 residues pruned to eliminate duplicates Z: 19 23.809 1.957 0.726 0.682 0.944 0.611 CB 1.488 19 residues pruned to eliminate duplicates Z: 22 23.400 1.961 0.652 0.591 0.952 0.667 CB 1.516 22 residues pruned to eliminate duplicates Z: 22 21.610 1.986 0.657 0.587 0.857 0.524 CB 1.539 22 residues pruned to eliminate duplicates Z: 20 20.376 2.007 0.381 0.697 0.947 0.737 CB 1.487 20 residues pruned to eliminate duplicates Z: 19 25.770 2.066 0.587 0.724 1.000 0.833 CB 1.513 20 residues pruned to eliminate duplicates Z: 15 24.008 2.066 0.603 0.819 0.929 0.786 CB 1.583 15 residues pruned to eliminate duplicates Z: 25 20.026 1.937 0.534 0.513 0.958 0.583 CB 1.417 25 residues pruned to eliminate duplicates Z: 15 29.100 2.009 0.863 0.806 1.000 0.714 CB 1.591 15 residues pruned to eliminate duplicates Z: 22 27.890 1.944 0.847 0.715 1.000 0.571 CB 1.395 22 residues pruned to eliminate duplicates Z: 20 24.174 2.026 0.636 0.677 0.947 0.684 CB 1.499 20 residues pruned to eliminate duplicates Z: 22 19.686 2.020 0.567 0.614 0.857 0.476 CB 1.422 22 residues pruned to eliminate duplicates Z: 22 20.996 1.955 0.503 0.653 0.905 0.476 CB 1.495 22 residues pruned to eliminate duplicates Z: 23 18.724 1.917 0.613 0.575 0.818 0.591 CB 1.469 23 residues pruned to eliminate duplicates Z: 18 21.633 1.966 0.631 0.609 0.941 0.647 CB 1.567 18 residues pruned to eliminate duplicates Z: 21 19.794 1.938 0.564 0.563 0.900 0.600 CB 1.525 21 residues pruned to eliminate duplicates Z: 25 18.203 1.964 0.599 0.507 0.750 0.542 CB 1.567 25 residues pruned to eliminate duplicates Z: 35 19.870 1.944 0.489 0.567 0.794 0.500 CB 1.390 35 residues pruned to eliminate duplicates Z: 26 17.835 1.942 0.607 0.502 0.840 0.400 CB 1.359 26 residues pruned to eliminate duplicates Z: 30 18.648 1.915 0.550 0.481 0.793 0.414 CB 1.499 30 residues pruned to eliminate duplicates Z: 7 5.866 1.764 0.640 0.214 0.833 0.333 N 1.391 7 residues pruned to eliminate duplicates Z: 20 9.546 1.599 0.655 0.369 0.789 0.368 CB 1.207 19 residues pruned to eliminate duplicates Z: 11 16.240 1.913 0.397 0.878 1.000 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 51 44.806 2.027 0.807 0.709 0.940 0.800 CB 1.522 51 residues pruned to eliminate duplicates Z: 22 22.630 1.928 0.700 0.690 0.905 0.810 CB 1.400 22 residues pruned to eliminate duplicates Z: 29 20.956 1.828 0.595 0.667 0.893 0.643 CB 1.303 29 residues pruned to eliminate duplicates Z: 52 54.750 2.129 0.818 0.814 0.922 0.824 CB 1.636 52 residues pruned to eliminate duplicates Z: 33 18.694 1.793 0.726 0.541 0.781 0.531 CB 1.314 32 residues pruned to eliminate duplicates Z: 25 38.024 2.056 0.717 0.915 1.000 0.750 CB 1.553 25 residues pruned to eliminate duplicates Z: 24 19.946 1.845 0.985 0.612 0.783 0.435 CB 1.305 24 residues pruned to eliminate duplicates Z: 43 54.591 2.153 0.806 0.869 0.976 0.762 CB 1.621 43 residues pruned to eliminate duplicates Z: 43 45.513 2.159 0.517 0.856 0.976 0.833 CB 1.621 43 residues pruned to eliminate duplicates Z: 45 33.304 1.965 0.666 0.704 0.909 0.682 CB 1.402 45 residues pruned to eliminate duplicates Z: 45 47.121 2.110 0.679 0.848 0.932 0.818 CB 1.597 45 residues pruned to eliminate duplicates Z: 44 58.282 2.137 0.915 0.892 1.000 0.744 CB 1.560 44 residues pruned to eliminate duplicates Z: 47 48.751 2.111 0.772 0.821 0.978 0.804 CB 1.487 47 residues pruned to eliminate duplicates Z: 48 39.089 1.971 0.894 0.648 0.957 0.617 CB 1.390 50 residues pruned to eliminate duplicates Z: 18 32.033 2.036 0.995 0.890 0.941 0.647 CB 1.462 18 residues pruned to eliminate duplicates Z: 41 35.787 1.976 0.761 0.775 0.925 0.625 CB 1.379 41 residues pruned to eliminate duplicates Z: 52 52.643 2.140 0.716 0.802 0.961 0.784 CB 1.605 52 residues pruned to eliminate duplicates Z: 41 52.068 2.148 0.839 0.855 0.975 0.775 CB 1.578 41 residues pruned to eliminate duplicates Z: 45 46.354 2.114 0.759 0.842 0.909 0.727 CB 1.540 45 residues pruned to eliminate duplicates Z: 45 58.646 2.136 0.949 0.877 1.000 0.750 CB 1.542 45 residues pruned to eliminate duplicates Z: 24 32.764 2.105 0.882 0.739 0.913 0.609 CB 1.524 24 residues pruned to eliminate duplicates Z: 41 53.927 2.181 0.987 0.845 0.950 0.700 CB 1.540 41 residues pruned to eliminate duplicates Z: 44 51.720 2.156 0.815 0.836 0.930 0.651 CB 1.622 44 residues pruned to eliminate duplicates Z: 52 58.073 2.141 0.906 0.805 0.961 0.784 CB 1.590 52 residues pruned to eliminate duplicates Z: 53 55.967 2.103 0.910 0.803 0.981 0.654 CB 1.511 53 residues pruned to eliminate duplicates Z: 37 55.074 2.181 1.024 0.851 0.972 0.694 CB 1.584 37 residues pruned to eliminate duplicates Z: 47 61.108 2.087 1.137 0.856 1.000 0.652 CB 1.489 47 residues pruned to eliminate duplicates Z: 23 37.434 2.061 1.088 0.853 0.955 0.864 CB 1.436 23 residues pruned to eliminate duplicates Z: 55 52.257 2.079 0.937 0.797 0.963 0.741 CB 1.413 55 residues pruned to eliminate duplicates Z: 53 49.981 2.096 0.866 0.779 0.923 0.654 CB 1.500 53 residues pruned to eliminate duplicates Z: 45 63.489 2.154 1.110 0.891 1.000 0.682 CB 1.513 45 residues pruned to eliminate duplicates Z: 49 53.286 2.099 0.966 0.778 0.958 0.625 CB 1.522 49 residues pruned to eliminate duplicates Z: 45 49.658 2.098 0.948 0.757 0.932 0.568 CB 1.563 45 residues pruned to eliminate duplicates Z: 51 59.751 2.135 1.032 0.814 0.940 0.660 CB 1.576 51 residues pruned to eliminate duplicates Z: 54 62.296 2.122 1.085 0.837 0.962 0.755 CB 1.503 54 residues pruned to eliminate duplicates Z: 40 60.783 2.132 1.124 0.852 1.000 0.615 CB 1.590 40 residues pruned to eliminate duplicates Z: 37 35.890 1.910 1.025 0.887 0.861 0.611 CB 1.295 37 residues pruned to eliminate duplicates Z: 24 39.585 2.088 1.215 0.858 0.913 0.652 CB 1.439 24 residues pruned to eliminate duplicates Z: 52 58.969 2.088 1.115 0.821 0.961 0.725 CB 1.473 52 residues pruned to eliminate duplicates Z: 27 38.291 2.014 1.122 0.805 0.962 0.654 CB 1.400 27 residues pruned to eliminate duplicates Z: 53 54.653 2.076 1.004 0.782 0.962 0.692 CB 1.478 53 residues pruned to eliminate duplicates Z: 21 47.782 2.164 1.285 0.928 1.000 0.700 CB 1.513 21 residues pruned to eliminate duplicates Z: 30 32.666 1.984 0.966 0.878 0.793 0.655 CB 1.423 30 residues pruned to eliminate duplicates Z: 43 52.220 2.140 1.180 0.871 0.881 0.619 CB 1.431 43 residues pruned to eliminate duplicates Z: 7 4.933 1.520 0.303 0.758 0.667 0.333 CB 1.213 6 residues pruned to eliminate duplicates Z: 19 16.563 1.736 0.652 0.785 0.944 0.389 CB 1.122 19 residues pruned to eliminate duplicates Z: 20 15.584 1.780 0.466 0.749 0.947 0.421 CB 1.159 20 residues pruned to eliminate duplicates Z: 17 14.983 1.848 0.502 0.748 0.938 0.750 CB 1.153 17 residues pruned to eliminate duplicates Z: 17 18.901 1.877 0.694 0.809 1.000 0.562 CB 1.135 17 residues pruned to eliminate duplicates Z: 16 14.934 1.851 0.783 0.784 0.867 0.667 CB 1.050 16 residues pruned to eliminate duplicates Z: 19 15.458 1.782 0.530 0.722 0.944 0.500 CB 1.158 19 residues pruned to eliminate duplicates Z: 19 15.646 1.794 0.568 0.733 0.944 0.389 CB 1.126 19 residues pruned to eliminate duplicates Z: 18 15.784 1.845 0.583 0.810 0.941 0.706 CB 1.064 18 residues pruned to eliminate duplicates Z: 14 15.842 1.901 0.492 0.744 1.000 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 15 11.829 1.880 0.432 0.693 0.857 0.286 CB 1.148 15 residues pruned to eliminate duplicates Z: 31 17.239 1.813 0.407 0.650 0.900 0.633 CB 1.192 31 residues pruned to eliminate duplicates Z: 14 11.740 1.727 0.483 0.706 0.846 0.538 CB 1.247 14 residues pruned to eliminate duplicates Z: 31 16.218 1.769 0.360 0.638 0.867 0.633 CB 1.247 31 residues pruned to eliminate duplicates Z: 16 12.812 1.740 0.441 0.642 0.867 0.733 CB 1.333 16 residues pruned to eliminate duplicates Z: 15 13.072 1.789 0.432 0.671 0.857 0.786 CB 1.358 15 residues pruned to eliminate duplicates Z: 27 17.408 1.846 0.386 0.647 0.962 0.692 CB 1.209 27 residues pruned to eliminate duplicates Z: 12 13.607 1.680 0.297 0.821 1.000 0.909 CB 1.426 12 residues pruned to eliminate duplicates Z: 16 12.743 1.714 0.385 0.593 0.867 0.600 O 1.463 16 residues pruned to eliminate duplicates Z: 27 14.226 1.742 0.288 0.565 0.885 0.808 CB 1.319 27 residues pruned to eliminate duplicates Z: 45 18.621 1.790 0.344 0.562 0.932 0.636 CB 1.179 45 residues pruned to eliminate duplicates Z: 19 10.670 1.659 0.417 0.554 0.833 0.389 CB 1.219 19 residues pruned to eliminate duplicates Z: 43 18.463 1.784 0.416 0.577 0.881 0.476 CB 1.188 42 residues pruned to eliminate duplicates Z: 11 12.777 1.728 0.492 0.861 0.900 0.600 CB 1.280 11 residues pruned to eliminate duplicates Z: 9 10.501 1.656 0.579 0.733 0.875 0.625 N 1.316 9 residues pruned to eliminate duplicates Z: 29 17.196 1.819 0.370 0.629 0.964 0.750 CB 1.197 29 residues pruned to eliminate duplicates Z: 9 9.529 1.721 0.427 0.606 0.875 0.375 N 1.418 9 residues pruned to eliminate duplicates Z: 25 16.099 1.778 0.449 0.650 0.958 0.708 CB 1.157 25 residues pruned to eliminate duplicates Z: 25 15.352 1.808 0.504 0.655 0.875 0.625 CB 1.140 25 residues pruned to eliminate duplicates Z: 45 20.927 1.814 0.509 0.599 0.864 0.477 CB 1.215 45 residues pruned to eliminate duplicates Z: 51 23.747 1.851 0.493 0.639 0.920 0.600 CB 1.160 51 residues pruned to eliminate duplicates Z: 46 23.133 1.811 0.454 0.627 0.889 0.667 CB 1.307 46 residues pruned to eliminate duplicates Z: 26 19.462 1.796 0.484 0.634 0.960 0.640 CB 1.342 26 residues pruned to eliminate duplicates Z: 38 22.682 1.815 0.654 0.589 0.946 0.649 CB 1.206 38 residues pruned to eliminate duplicates Z: 31 22.515 1.794 0.596 0.669 0.933 0.700 CB 1.316 31 residues pruned to eliminate duplicates Z: 23 15.876 1.846 0.606 0.677 0.773 0.545 CB 1.255 23 residues pruned to eliminate duplicates Z: 26 22.173 1.786 0.794 0.638 0.920 0.560 CB 1.322 26 residues pruned to eliminate duplicates Z: 44 24.643 1.820 0.631 0.596 0.884 0.581 CB 1.307 44 residues pruned to eliminate duplicates Z: 30 24.245 1.832 0.644 0.701 0.897 0.793 CB 1.388 30 residues pruned to eliminate duplicates Z: 26 18.471 1.786 0.629 0.619 0.920 0.720 CB 1.234 26 residues pruned to eliminate duplicates Z: 36 21.985 1.857 0.621 0.530 0.914 0.543 CB 1.311 36 residues pruned to eliminate duplicates Z: 50 23.561 1.813 0.671 0.522 0.878 0.571 CB 1.239 50 residues pruned to eliminate duplicates Z: 56 21.978 1.767 0.508 0.508 0.873 0.600 CB 1.264 56 residues pruned to eliminate duplicates Z: 38 19.889 1.819 0.451 0.586 0.892 0.514 CB 1.279 38 residues pruned to eliminate duplicates Z: 48 23.169 1.838 0.559 0.544 0.915 0.617 CB 1.234 48 residues pruned to eliminate duplicates Z: 8 7.739 1.924 0.128 0.561 1.000 0.714 CB 1.271 8 residues pruned to eliminate duplicates Z: 60 25.693 1.826 0.621 0.557 0.881 0.492 CB 1.213 60 residues pruned to eliminate duplicates Z: 42 22.011 1.860 0.542 0.537 0.951 0.683 CB 1.215 42 residues pruned to eliminate duplicates Z: 42 22.310 1.841 0.510 0.582 0.902 0.634 CB 1.284 42 residues pruned to eliminate duplicates Z: 61 23.174 1.806 0.505 0.526 0.917 0.567 CB 1.170 61 residues pruned to eliminate duplicates Z: 45 18.611 1.817 0.467 0.485 0.886 0.614 CB 1.205 45 residues pruned to eliminate duplicates Z: 24 10.658 1.666 0.536 0.505 0.913 0.478 CB 0.947 19 residues pruned to eliminate duplicates Z: 7 5.545 1.898 0.234 0.359 0.833 0.833 CB 1.351 7 residues pruned to eliminate duplicates Z: 59 26.630 1.859 0.558 0.564 0.914 0.552 CB 1.242 59 residues pruned to eliminate duplicates Z: 55 23.358 1.831 0.524 0.574 0.926 0.537 CB 1.146 55 residues pruned to eliminate duplicates Z: 62 25.142 1.766 0.600 0.577 0.934 0.525 CB 1.133 62 residues pruned to eliminate duplicates Z: 63 24.711 1.857 0.483 0.544 0.935 0.613 CB 1.167 63 residues pruned to eliminate duplicates Z: 50 19.411 1.774 0.449 0.577 0.878 0.653 CB 1.141 50 residues pruned to eliminate duplicates Z: 16 8.876 1.818 0.425 0.403 0.933 0.600 CB 1.050 16 residues pruned to eliminate duplicates Z: 13 6.839 1.594 0.443 0.578 0.917 0.667 CB 0.868 13 residues pruned to eliminate duplicates Z: 93 35.959 1.836 0.670 0.569 0.891 0.565 CB 1.283 172 residues pruned to eliminate duplicates Z: 50 24.094 1.822 0.647 0.575 0.939 0.490 CB 1.137 Z: 8 9.006 1.812 0.347 0.734 0.857 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 27 9.988 1.706 0.499 0.445 0.769 0.462 CB 1.054 12 residues pruned to eliminate duplicates Z: 7 7.057 1.833 0.301 0.751 0.833 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 19 10.708 1.732 0.540 0.541 0.833 0.500 CB 1.091 19 residues pruned to eliminate duplicates Z: 20 8.524 1.679 0.426 0.458 0.842 0.316 CB 1.013 20 residues pruned to eliminate duplicates Z: 63 24.291 1.829 0.559 0.526 0.919 0.597 CB 1.146 56 residues pruned to eliminate duplicates Z: 11 7.701 1.704 0.393 0.609 0.800 0.500 CB 1.156 11 residues pruned to eliminate duplicates Z: 13 7.014 1.644 0.634 0.421 0.667 0.417 CB 1.228 13 residues pruned to eliminate duplicates Z: 42 28.561 1.905 0.558 0.679 0.951 0.659 CB 1.340 50 residues pruned to eliminate duplicates Z: 7 7.530 1.643 0.619 0.857 0.833 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 27 30.603 2.033 0.446 0.729 0.962 0.846 CB 1.728 34 residues pruned to eliminate duplicates Z: 17 12.121 1.764 0.428 0.484 0.875 0.562 CB 1.397 17 residues pruned to eliminate duplicates Z: 42 32.644 1.934 0.734 0.656 0.927 0.610 CB 1.420 130 residues pruned to eliminate duplicates Z: 31 33.710 2.034 0.454 0.775 0.967 0.833 CB 1.689 Z: 22 19.270 1.904 0.851 0.674 0.857 0.619 CB 1.185 22 residues pruned to eliminate duplicates Z: 32 29.889 1.994 0.385 0.763 0.935 0.839 CA 1.646 32 residues pruned to eliminate duplicates Z: 34 29.118 1.994 0.352 0.756 0.939 0.788 CB 1.593 33 residues pruned to eliminate duplicates Z: 23 34.302 2.067 0.816 0.838 0.955 0.591 CB 1.525 23 residues pruned to eliminate duplicates Z: 33 31.082 2.038 0.593 0.730 0.906 0.594 CB 1.519 33 residues pruned to eliminate duplicates Z: 22 43.916 2.142 1.098 0.861 0.952 0.857 CB 1.645 33 residues pruned to eliminate duplicates Z: 21 42.569 2.088 0.911 0.913 0.950 0.800 CB 1.777 21 residues pruned to eliminate duplicates Z: 27 40.077 2.046 0.931 0.802 1.000 0.808 CB 1.528 22 residues pruned to eliminate duplicates Z: 23 35.939 1.968 0.889 0.896 1.000 0.727 CB 1.477 23 residues pruned to eliminate duplicates Z: 34 33.655 1.961 0.880 0.763 0.879 0.636 CB 1.432 28 residues pruned to eliminate duplicates Z: 21 44.045 2.125 0.896 0.928 1.000 0.700 CB 1.711 21 residues pruned to eliminate duplicates Z: 23 27.802 1.963 0.739 0.672 0.909 0.500 CB 1.630 23 residues pruned to eliminate duplicates Z: 30 23.635 1.900 0.637 0.571 0.931 0.517 CB 1.415 30 residues pruned to eliminate duplicates Z: 34 43.364 2.051 0.867 0.787 0.939 0.727 CB 1.631 34 residues pruned to eliminate duplicates Z: 22 40.140 2.004 0.974 0.873 1.000 0.571 CB 1.612 22 residues pruned to eliminate duplicates Z: 35 33.174 1.966 0.858 0.725 0.912 0.588 CB 1.395 35 residues pruned to eliminate duplicates Z: 20 27.706 1.990 1.112 0.619 0.947 0.737 CB 1.427 6 residues pruned to eliminate duplicates Z: 24 37.866 1.932 1.213 0.860 0.957 0.435 CB 1.420 24 residues pruned to eliminate duplicates Z: 35 39.841 2.015 0.871 0.766 0.941 0.735 CB 1.520 33 residues pruned to eliminate duplicates Z: 22 48.745 2.060 1.111 0.953 1.000 0.667 CB 1.683 22 residues pruned to eliminate duplicates Z: 41 33.484 1.954 0.865 0.689 0.875 0.525 CB 1.397 41 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 19 D: 48 E: 54 F: 35 CC for partial structure against native data = 38.50 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.629, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.731, Connect. = 0.781 for dens.mod. cycle 3 = 0.300, Contrast = 0.739, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.746, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.748, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.747, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.747, Connect. = 0.789 for dens.mod. cycle 9 = 0.300, Contrast = 0.745, Connect. = 0.790 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 950 peaks > 0.5 sigma used to seed fragment search Space for about 413 unique residues taking solvent into account 262 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 38.005 2.003 1.032 0.838 0.882 0.559 CB 1.356 B: 14 26.457 2.203 0.845 0.878 0.923 0.615 CB 1.419 C: 23 37.061 2.112 0.924 0.920 0.955 0.500 CB 1.434 D: 21 42.348 2.160 0.778 0.941 0.950 0.950 CB 1.801 E: 15 28.966 1.993 1.004 0.916 1.000 0.786 CB 1.369 F: 25 37.712 2.052 0.965 0.915 1.000 0.667 CB 1.349 23 residues pruned to eliminate duplicates G: 24 44.241 2.125 1.183 0.899 0.957 0.652 CB 1.487 24 residues pruned to eliminate duplicates H: 14 28.460 2.094 0.927 0.870 1.000 0.846 CB 1.428 15 residues pruned to eliminate duplicates I: 15 25.888 1.995 0.764 0.868 0.929 0.714 CB 1.548 15 residues pruned to eliminate duplicates J: 26 39.055 2.069 1.162 0.840 0.880 0.800 CB 1.481 26 residues pruned to eliminate duplicates K: 15 28.359 2.043 0.770 0.898 1.000 0.786 CB 1.500 15 residues pruned to eliminate duplicates L: 23 36.689 2.088 0.717 0.919 0.955 0.909 CB 1.610 23 residues pruned to eliminate duplicates M: 31 44.084 2.056 0.906 0.896 0.967 0.800 CB 1.522 35 residues pruned to eliminate duplicates N: 26 37.662 1.999 0.880 0.883 0.920 0.760 CB 1.576 21 residues pruned to eliminate duplicates O: 23 44.459 2.154 0.852 0.911 1.000 0.955 CB 1.685 23 residues pruned to eliminate duplicates P: 26 41.685 2.068 1.088 0.839 1.000 0.640 CB 1.442 26 residues pruned to eliminate duplicates Q: 27 43.800 2.048 1.197 0.835 0.962 0.692 CB 1.487 27 residues pruned to eliminate duplicates R: 45 45.911 2.042 0.795 0.851 0.909 0.750 CB 1.538 51 residues pruned to eliminate duplicates S: 33 44.628 2.059 1.100 0.901 0.938 0.688 CB 1.389 33 residues pruned to eliminate duplicates T: 14 30.570 2.098 0.877 0.860 1.000 0.769 CB 1.583 13 residues pruned to eliminate duplicates U: 15 20.728 2.002 0.631 0.864 0.929 0.714 CB 1.340 15 residues pruned to eliminate duplicates V: 34 39.691 2.002 0.852 0.903 0.939 0.727 CB 1.414 34 residues pruned to eliminate duplicates W: 23 39.086 2.113 0.817 0.913 0.955 0.864 CB 1.609 23 residues pruned to eliminate duplicates X: 24 34.009 1.998 1.012 0.888 0.957 0.565 CB 1.329 24 residues pruned to eliminate duplicates Y: 37 37.104 2.049 0.573 0.819 0.944 0.833 CB 1.539 37 residues pruned to eliminate duplicates Z: 21 45.377 2.135 0.940 0.930 0.950 0.850 CB 1.803 21 residues pruned to eliminate duplicates Z: 23 34.479 2.085 0.585 0.895 0.955 0.818 CB 1.671 23 residues pruned to eliminate duplicates Z: 46 47.689 2.026 0.869 0.865 0.933 0.667 CB 1.474 46 residues pruned to eliminate duplicates Z: 25 31.594 2.017 0.891 0.882 0.833 0.667 CB 1.468 25 residues pruned to eliminate duplicates Z: 21 51.325 2.173 1.379 0.913 1.000 0.800 CB 1.571 21 residues pruned to eliminate duplicates Z: 32 38.579 2.019 1.113 0.860 0.903 0.677 CB 1.323 32 residues pruned to eliminate duplicates Z: 26 34.700 1.954 0.777 0.926 0.920 0.760 CB 1.523 26 residues pruned to eliminate duplicates Z: 10 12.986 1.785 0.496 0.766 0.889 0.778 CB 1.439 Z: 11 12.772 1.807 0.786 0.600 0.800 0.700 N 1.423 Z: 23 40.585 2.141 0.907 0.928 0.955 0.909 CB 1.555 23 residues pruned to eliminate duplicates Z: 26 36.279 2.055 0.975 0.891 1.000 0.680 CB 1.285 26 residues pruned to eliminate duplicates Z: 24 34.445 2.039 0.768 0.892 1.000 0.783 CB 1.431 24 residues pruned to eliminate duplicates Z: 22 31.167 2.065 0.424 0.942 0.952 0.905 O 1.685 22 residues pruned to eliminate duplicates Z: 18 20.005 1.958 0.439 0.867 0.941 0.765 CB 1.339 18 residues pruned to eliminate duplicates Z: 10 11.523 1.936 0.493 0.781 0.778 0.667 CB 1.333 Z: 25 34.869 2.054 0.885 0.929 0.917 0.542 CB 1.403 25 residues pruned to eliminate duplicates Z: 10 6.103 1.777 0.264 0.378 0.889 0.556 CB 1.160 Z: 16 23.278 2.009 0.921 0.854 0.867 0.333 CB 1.327 16 residues pruned to eliminate duplicates Z: 15 10.891 1.781 0.352 0.785 0.857 0.357 CB 1.098 21 residues pruned to eliminate duplicates Z: 13 11.391 1.913 0.209 0.829 0.917 0.667 CB 1.168 13 residues pruned to eliminate duplicates Z: 16 12.931 1.817 0.671 0.836 0.867 0.533 CB 0.949 16 residues pruned to eliminate duplicates Z: 24 40.721 2.084 0.934 0.918 0.957 0.783 CB 1.553 24 residues pruned to eliminate duplicates Z: 23 32.423 2.058 0.825 0.913 0.955 0.500 CB 1.364 23 residues pruned to eliminate duplicates Z: 16 13.104 1.753 0.719 0.762 0.867 0.600 CB 1.027 17 residues pruned to eliminate duplicates Z: 6 16.739 2.018 0.670 0.778 1.000 0.800 O 1.738 6 residues pruned to eliminate duplicates Z: 21 42.322 2.132 0.998 0.936 0.950 0.850 CB 1.629 21 residues pruned to eliminate duplicates Z: 27 30.864 1.908 0.886 0.816 0.923 0.654 CB 1.384 27 residues pruned to eliminate duplicates Z: 15 20.464 1.878 0.649 0.845 0.929 0.786 CB 1.413 15 residues pruned to eliminate duplicates Z: 14 24.890 1.976 0.725 0.835 1.000 0.692 CB 1.517 14 residues pruned to eliminate duplicates Z: 9 11.234 1.847 0.212 0.848 1.000 0.875 CB 1.317 8 residues pruned to eliminate duplicates Z: 15 19.449 1.970 0.307 0.926 1.000 0.929 CB 1.416 15 residues pruned to eliminate duplicates Z: 15 23.429 2.066 0.617 0.812 0.929 0.786 CB 1.538 15 residues pruned to eliminate duplicates Z: 28 28.637 1.962 0.890 0.838 0.815 0.667 CB 1.363 28 residues pruned to eliminate duplicates Z: 14 14.542 1.882 0.704 0.761 0.923 0.462 CB 1.081 15 residues pruned to eliminate duplicates Z: 44 52.918 2.099 0.898 0.897 0.907 0.767 CB 1.598 44 residues pruned to eliminate duplicates Z: 13 16.170 1.942 0.537 0.805 0.917 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 23 41.351 2.108 1.001 0.947 0.955 0.909 CB 1.513 23 residues pruned to eliminate duplicates Z: 24 25.661 1.953 0.472 0.850 0.913 0.783 O 1.510 24 residues pruned to eliminate duplicates Z: 19 16.107 1.873 0.820 0.577 0.889 0.500 CB 1.164 Z: 23 43.786 2.140 1.028 0.907 0.955 0.818 CB 1.601 23 residues pruned to eliminate duplicates Z: 13 19.408 1.979 0.630 0.862 0.917 0.667 CB 1.391 12 residues pruned to eliminate duplicates Z: 10 21.405 2.000 0.939 0.888 1.000 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 13 16.900 1.937 0.402 0.894 0.917 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 25 30.660 1.922 0.940 0.831 0.917 0.750 CB 1.376 25 residues pruned to eliminate duplicates Z: 8 15.264 1.938 0.444 0.863 1.000 0.714 CB 1.512 9 residues pruned to eliminate duplicates Z: 14 13.222 1.898 0.481 0.756 0.846 0.538 CB 1.228 13 residues pruned to eliminate duplicates Z: 13 33.426 2.229 1.177 0.855 1.000 0.583 CB 1.468 16 residues pruned to eliminate duplicates Z: 13 16.138 2.075 0.841 0.887 0.917 0.583 CB 0.959 13 residues pruned to eliminate duplicates Z: 39 45.425 2.160 0.697 0.884 0.974 0.711 CB 1.492 39 residues pruned to eliminate duplicates Z: 15 21.286 2.003 0.517 0.874 0.929 0.786 CB 1.467 15 residues pruned to eliminate duplicates Z: 12 17.104 1.929 0.334 0.919 1.000 1.000 CB 1.412 12 residues pruned to eliminate duplicates Z: 26 30.791 1.973 0.761 0.927 0.920 0.720 CB 1.350 26 residues pruned to eliminate duplicates Z: 15 11.467 1.837 0.569 0.650 0.786 0.500 CB 1.177 15 residues pruned to eliminate duplicates Z: 14 24.398 2.056 0.537 0.862 1.000 0.846 CB 1.572 13 residues pruned to eliminate duplicates Z: 22 30.151 2.068 0.432 0.905 1.000 0.905 CB 1.581 22 residues pruned to eliminate duplicates Z: 22 37.699 2.098 0.879 0.896 0.952 0.857 CB 1.570 22 residues pruned to eliminate duplicates Z: 24 9.101 1.666 0.481 0.379 0.826 0.478 CB 1.059 Z: 11 8.460 1.810 0.342 0.452 0.900 0.600 CB 1.286 11 residues pruned to eliminate duplicates Z: 13 25.902 2.194 0.883 0.840 0.917 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 15 19.132 1.786 0.642 0.872 1.000 0.929 CB 1.271 14 residues pruned to eliminate duplicates Z: 13 29.306 2.128 0.974 0.860 0.917 0.750 CB 1.616 13 residues pruned to eliminate duplicates Z: 9 9.484 1.794 0.220 0.845 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 21 34.497 2.076 0.878 0.913 0.950 0.550 CB 1.474 21 residues pruned to eliminate duplicates Z: 20 36.676 2.150 0.840 0.852 1.000 0.737 CB 1.573 20 residues pruned to eliminate duplicates Z: 26 34.005 2.031 0.766 0.889 0.960 0.840 CB 1.422 26 residues pruned to eliminate duplicates Z: 25 24.844 1.865 0.298 0.895 1.000 0.833 O 1.502 25 residues pruned to eliminate duplicates Z: 24 34.794 2.020 1.042 0.866 0.913 0.783 CB 1.410 24 residues pruned to eliminate duplicates Z: 14 12.938 1.625 0.363 0.867 0.923 0.846 CB 1.284 Z: 9 13.161 1.935 0.178 0.875 1.000 1.000 CB 1.484 9 residues pruned to eliminate duplicates Z: 27 26.439 2.043 0.311 0.755 0.962 0.885 CB 1.604 27 residues pruned to eliminate duplicates Z: 6 9.181 1.851 0.691 0.531 0.800 0.600 CA 1.590 7 residues pruned to eliminate duplicates Z: 14 16.768 1.648 0.588 0.891 1.000 0.923 CB 1.277 24 residues pruned to eliminate duplicates Z: 14 21.482 1.851 0.816 0.887 1.000 0.846 CB 1.278 21 residues pruned to eliminate duplicates Z: 8 7.269 1.753 0.365 0.667 0.857 0.571 CB 1.148 Z: 14 11.943 1.659 0.707 0.539 0.846 0.462 O 1.330 14 residues pruned to eliminate duplicates Z: 8 8.076 1.844 0.329 0.787 0.714 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 21 38.583 2.116 0.635 0.908 1.000 0.950 CB 1.771 21 residues pruned to eliminate duplicates Z: 14 14.450 1.888 0.227 0.842 0.923 0.769 CB 1.397 14 residues pruned to eliminate duplicates Z: 43 50.941 2.084 0.837 0.912 0.976 0.738 CB 1.490 43 residues pruned to eliminate duplicates Z: 20 19.731 1.880 0.741 0.703 1.000 0.368 CB 1.150 14 residues pruned to eliminate duplicates Z: 7 8.415 1.691 0.526 0.607 1.000 0.833 CB 1.203 Z: 13 10.022 1.683 0.583 0.865 0.833 0.583 CB 0.954 13 residues pruned to eliminate duplicates Z: 22 30.762 2.015 0.423 0.910 1.000 0.905 CB 1.660 22 residues pruned to eliminate duplicates Z: 25 44.894 2.054 1.151 0.947 1.000 0.750 CB 1.434 25 residues pruned to eliminate duplicates Z: 9 5.606 1.852 0.227 0.497 0.750 0.750 CB 1.167 Z: 11 10.922 1.725 0.199 0.884 1.000 0.800 CB 1.206 13 residues pruned to eliminate duplicates Z: 16 14.939 1.920 0.762 0.812 0.800 0.333 CB 1.087 16 residues pruned to eliminate duplicates Z: 14 8.119 1.719 0.484 0.464 0.769 0.462 CB 1.191 9 residues pruned to eliminate duplicates Z: 24 32.699 1.903 0.752 0.869 0.957 0.696 CB 1.562 24 residues pruned to eliminate duplicates Z: 13 15.439 1.870 0.319 0.918 1.000 0.833 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 15.927 1.711 0.566 0.904 0.923 0.692 CB 1.273 14 residues pruned to eliminate duplicates Z: 16 19.833 1.968 0.911 0.843 0.800 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 11 10.866 1.738 0.639 0.876 0.900 0.500 CB 0.974 11 residues pruned to eliminate duplicates Z: 7 2.295 1.801 0.196 0.083 0.667 0.333 CB 1.118 Z: 6 11.747 1.596 0.963 0.838 1.000 0.800 CB 1.254 7 residues pruned to eliminate duplicates Z: 6 2.830 1.542 0.747 0.315 0.800 0.400 CB 0.721 Z: 14 11.381 1.615 0.243 0.876 1.000 0.923 CB 1.143 14 residues pruned to eliminate duplicates Z: 6 5.652 1.849 0.375 0.483 1.000 0.400 CB 1.011 Z: 12 14.002 1.746 0.574 0.879 0.909 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 10.927 1.721 0.356 0.847 1.000 0.778 CB 1.158 10 residues pruned to eliminate duplicates Z: 21 29.498 2.052 0.954 0.855 0.900 0.350 CB 1.349 21 residues pruned to eliminate duplicates Z: 13 14.761 1.726 0.295 0.930 1.000 0.917 CB 1.333 13 residues pruned to eliminate duplicates Z: 14 15.533 1.647 0.545 0.895 0.923 0.692 CB 1.315 14 residues pruned to eliminate duplicates Z: 12 8.953 1.487 0.516 0.768 0.909 0.727 CB 1.039 Z: 9 10.269 1.673 0.517 0.816 0.875 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 24 35.037 1.991 0.900 0.916 0.957 0.565 CB 1.426 24 residues pruned to eliminate duplicates Z: 13 7.620 1.548 0.068 0.690 0.917 0.750 CB 1.220 13 residues pruned to eliminate duplicates Z: 13 13.370 1.674 0.666 0.799 0.917 0.750 CB 1.162 13 residues pruned to eliminate duplicates Z: 14 14.409 1.692 0.228 0.864 1.000 0.692 CB 1.410 14 residues pruned to eliminate duplicates Z: 10 7.709 1.703 0.366 0.595 1.000 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 15 15.676 1.768 0.567 0.862 1.000 0.857 CB 1.110 15 residues pruned to eliminate duplicates Z: 12 17.870 1.962 0.404 0.896 1.000 0.909 CB 1.400 12 residues pruned to eliminate duplicates Z: 32 29.282 1.965 0.927 0.682 0.903 0.806 CB 1.302 32 residues pruned to eliminate duplicates Z: 20 36.677 2.127 0.898 0.920 1.000 0.737 CB 1.467 20 residues pruned to eliminate duplicates Z: 7 15.240 1.997 0.595 0.834 1.000 0.500 CB 1.464 6 residues pruned to eliminate duplicates Z: 7 3.530 1.695 0.155 0.330 0.667 0.333 CB 1.330 4 residues pruned to eliminate duplicates Z: 11 8.720 1.530 0.491 0.824 1.000 0.700 CB 0.913 12 residues pruned to eliminate duplicates 7 1.301 1.222 0.296 0.318 0.500 0.333 O 0.820 ? Z: 19 29.606 1.955 0.937 0.887 0.944 0.611 CB 1.406 19 residues pruned to eliminate duplicates Z: 24 44.132 2.047 1.106 0.900 1.000 0.739 CB 1.524 24 residues pruned to eliminate duplicates Z: 13 11.544 1.711 0.441 0.818 0.917 0.833 CB 1.118 12 residues pruned to eliminate duplicates Z: 6 4.814 1.296 0.987 0.442 0.800 0.400 N 1.109 Z: 40 43.674 2.089 0.914 0.755 0.923 0.846 CB 1.510 73 residues pruned to eliminate duplicates Z: 10 18.523 1.991 0.438 0.907 1.000 1.000 CB 1.533 10 residues pruned to eliminate duplicates Z: 9 6.074 1.497 -0.027 0.860 1.000 1.000 O 1.084 9 residues pruned to eliminate duplicates Z: 13 3.995 1.484 0.481 0.331 0.667 0.333 CB 0.948 Z: 6 6.706 1.668 0.496 0.860 1.000 1.000 CB 0.884 Z: 8 8.388 1.751 0.362 0.887 1.000 1.000 CB 0.959 6 residues pruned to eliminate duplicates Z: 26 35.140 2.013 1.096 0.917 1.000 0.520 CB 1.175 26 residues pruned to eliminate duplicates Z: 11 9.060 1.534 0.774 0.879 0.900 0.900 CB 0.848 11 residues pruned to eliminate duplicates Z: 10 14.472 1.731 0.486 0.873 1.000 0.778 CB 1.366 9 residues pruned to eliminate duplicates Z: 10 9.527 1.452 0.267 0.848 1.000 0.889 CA 1.281 9 residues pruned to eliminate duplicates Z: 14 15.650 1.664 0.645 0.918 1.000 0.692 CB 1.119 15 residues pruned to eliminate duplicates Z: 15 14.622 1.778 0.532 0.841 1.000 0.714 CB 1.070 15 residues pruned to eliminate duplicates Z: 14 13.313 1.868 0.649 0.777 0.769 0.615 CB 1.220 Z: 11 6.064 1.793 0.205 0.664 0.900 0.800 CB 0.847 11 residues pruned to eliminate duplicates Z: 6 4.763 1.332 0.904 0.636 0.800 0.600 CB 0.924 Z: 11 3.713 1.520 0.079 0.324 1.000 0.700 CB 0.868 Z: 7 4.552 1.272 0.354 0.821 1.000 0.833 CB 0.817 Z: 13 25.907 2.004 1.122 0.857 0.917 0.167 CB 1.413 13 residues pruned to eliminate duplicates Z: 24 15.792 1.853 0.596 0.498 0.913 0.652 CB 1.222 12 residues pruned to eliminate duplicates Z: 6 9.707 1.973 0.335 0.686 1.000 1.000 CB 1.389 9 residues pruned to eliminate duplicates Z: 9 12.029 1.892 0.233 0.855 1.000 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 53 57.507 2.125 1.011 0.764 0.962 0.673 CB 1.535 53 residues pruned to eliminate duplicates Z: 11 8.813 1.458 0.432 0.894 1.000 0.700 CB 0.958 Z: 16 21.303 1.887 0.589 0.791 0.933 0.867 CB 1.523 16 residues pruned to eliminate duplicates Z: 24 17.263 1.810 0.955 0.838 0.696 0.435 CB 1.093 24 residues pruned to eliminate duplicates Z: 33 20.682 1.930 0.455 0.570 0.906 0.500 CB 1.343 31 residues pruned to eliminate duplicates Z: 28 21.556 1.842 0.649 0.668 0.852 0.556 CB 1.372 30 residues pruned to eliminate duplicates Z: 9 5.147 1.651 0.257 0.378 0.750 0.375 CB 1.333 9 residues pruned to eliminate duplicates Z: 7 3.674 1.563 -0.024 0.619 1.000 0.500 CB 0.879 Z: 24 41.008 2.043 1.107 0.833 0.957 0.696 CB 1.558 24 residues pruned to eliminate duplicates Z: 13 21.817 2.077 0.607 0.920 1.000 0.917 CB 1.329 13 residues pruned to eliminate duplicates Z: 17 10.961 1.679 0.503 0.742 0.875 0.688 CB 1.000 17 residues pruned to eliminate duplicates Z: 6 3.552 1.461 0.613 0.343 0.600 0.200 N 1.332 Z: 7 3.647 1.658 0.463 0.341 0.667 0.333 N 1.095 Z: 11 6.213 1.523 0.370 0.349 1.000 0.600 CB 1.109 Z: 10 5.732 1.493 0.486 0.732 0.778 0.556 CB 0.899 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 5.754 1.634 0.271 0.379 0.933 0.467 CB 0.872 16 residues pruned to eliminate duplicates Z: 9 5.014 1.862 0.038 0.622 0.875 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 15 6.226 1.738 0.020 0.506 0.929 0.571 CB 1.005 13 residues pruned to eliminate duplicates Z: 6 5.611 1.371 0.854 0.406 1.000 0.400 N 1.089 6 residues pruned to eliminate duplicates Z: 15 8.361 1.685 0.322 0.511 0.929 0.714 CB 1.069 14 residues pruned to eliminate duplicates Z: 13 26.536 2.120 0.958 0.875 0.917 0.750 CB 1.463 13 residues pruned to eliminate duplicates Z: 15 24.181 1.971 0.803 0.783 1.000 0.643 CB 1.417 15 residues pruned to eliminate duplicates Z: 15 25.276 2.010 0.813 0.767 1.000 0.786 CB 1.463 15 residues pruned to eliminate duplicates Z: 16 23.774 1.985 0.923 0.722 0.933 0.800 CB 1.410 16 residues pruned to eliminate duplicates Z: 16 21.328 1.972 0.720 0.820 0.933 0.467 CB 1.318 16 residues pruned to eliminate duplicates Z: 14 24.786 2.089 0.745 0.885 0.923 0.615 CB 1.475 14 residues pruned to eliminate duplicates Z: 15 21.513 2.054 0.862 0.773 0.857 0.786 CB 1.378 15 residues pruned to eliminate duplicates Z: 16 24.388 1.965 0.871 0.842 1.000 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 16 19.085 1.925 1.003 0.701 0.867 0.533 CB 1.228 16 residues pruned to eliminate duplicates Z: 15 25.780 2.010 0.955 0.838 1.000 0.857 CB 1.310 15 residues pruned to eliminate duplicates Z: 13 26.982 2.095 1.040 0.824 1.000 0.667 CB 1.377 12 residues pruned to eliminate duplicates Z: 14 16.952 1.884 0.407 0.823 1.000 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 18 18.711 2.019 0.589 0.660 0.882 0.412 CB 1.382 18 residues pruned to eliminate duplicates Z: 26 13.980 1.762 0.382 0.594 0.880 0.480 CB 1.193 26 residues pruned to eliminate duplicates Z: 29 25.554 1.969 0.871 0.615 0.857 0.571 CB 1.372 40 residues pruned to eliminate duplicates Z: 13 17.813 1.970 0.788 0.883 0.833 0.667 CB 1.267 13 residues pruned to eliminate duplicates Z: 20 17.275 1.908 0.643 0.689 0.842 0.421 CB 1.263 20 residues pruned to eliminate duplicates Z: 22 20.327 1.898 0.668 0.584 0.952 0.571 CB 1.357 22 residues pruned to eliminate duplicates Z: 23 19.639 1.922 0.623 0.595 0.909 0.636 CB 1.348 23 residues pruned to eliminate duplicates Z: 21 20.161 1.899 0.623 0.665 0.950 0.500 CB 1.321 21 residues pruned to eliminate duplicates Z: 21 20.134 1.941 0.697 0.617 0.900 0.450 CB 1.359 21 residues pruned to eliminate duplicates Z: 18 19.227 1.930 0.916 0.658 0.941 0.412 CB 1.157 18 residues pruned to eliminate duplicates Z: 24 18.436 1.868 0.643 0.571 0.957 0.478 CB 1.223 24 residues pruned to eliminate duplicates Z: 21 22.270 1.906 0.742 0.688 0.950 0.550 CB 1.328 21 residues pruned to eliminate duplicates Z: 20 24.302 1.945 0.740 0.661 0.947 0.526 CB 1.498 20 residues pruned to eliminate duplicates Z: 6 9.353 2.013 0.561 0.389 1.000 0.000 CB 1.497 6 residues pruned to eliminate duplicates Z: 23 22.780 1.946 0.729 0.610 0.955 0.591 CB 1.362 23 residues pruned to eliminate duplicates Z: 8 10.041 1.734 0.592 0.900 1.000 1.000 CB 0.982 8 residues pruned to eliminate duplicates Z: 14 11.488 1.565 0.491 0.860 0.923 0.846 CB 1.088 16 residues pruned to eliminate duplicates Z: 10 10.069 1.727 0.492 0.820 1.000 0.667 CB 0.987 10 residues pruned to eliminate duplicates Z: 8 8.442 1.769 0.291 0.731 1.000 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 15 10.007 1.614 0.558 0.684 0.929 0.643 CB 0.968 14 residues pruned to eliminate duplicates Z: 8 13.028 1.783 0.675 0.866 1.000 0.857 CB 1.207 8 residues pruned to eliminate duplicates Z: 11 8.897 1.611 0.681 0.716 0.800 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 13 10.923 1.609 0.709 0.728 0.917 0.583 CB 1.019 15 residues pruned to eliminate duplicates Z: 8 7.067 1.486 0.944 0.793 0.857 0.714 CB 0.835 8 residues pruned to eliminate duplicates Z: 7 7.421 1.561 0.824 0.829 1.000 0.667 CB 0.801 7 residues pruned to eliminate duplicates Z: 49 34.959 1.926 0.681 0.727 0.875 0.625 CB 1.451 97 residues pruned to eliminate duplicates Z: 8 4.153 1.571 0.083 0.596 0.857 0.143 CB 0.983 Z: 11 7.754 1.645 0.593 0.826 0.700 0.300 CB 1.008 8 residues pruned to eliminate duplicates Z: 7 5.574 1.650 0.268 0.440 0.833 0.667 CA 1.388 Z: 12 11.017 1.869 0.352 0.580 0.909 0.636 CB 1.339 7 residues pruned to eliminate duplicates Z: 16 19.717 2.053 0.488 0.751 0.933 0.733 CB 1.427 9 residues pruned to eliminate duplicates Z: 13 24.313 2.236 0.521 0.882 1.000 0.667 CB 1.494 14 residues pruned to eliminate duplicates Z: 22 14.548 1.778 0.301 0.776 0.905 0.619 CB 1.188 22 residues pruned to eliminate duplicates Z: 26 18.484 1.941 0.484 0.517 0.920 0.680 CB 1.371 19 residues pruned to eliminate duplicates Z: 17 22.714 1.863 0.823 0.832 1.000 0.688 CB 1.256 21 residues pruned to eliminate duplicates Z: 16 20.560 1.948 0.560 0.776 0.933 0.667 CB 1.467 16 residues pruned to eliminate duplicates Z: 41 17.316 1.826 0.519 0.405 0.875 0.475 CB 1.247 41 residues pruned to eliminate duplicates Z: 19 21.819 2.005 0.734 0.650 0.944 0.611 CB 1.363 19 residues pruned to eliminate duplicates Z: 29 21.622 1.926 0.619 0.569 0.929 0.571 CB 1.321 29 residues pruned to eliminate duplicates Z: 19 23.758 2.063 0.750 0.642 0.944 0.667 CB 1.438 20 residues pruned to eliminate duplicates Z: 14 27.616 2.233 0.817 0.856 0.923 0.462 CB 1.509 14 residues pruned to eliminate duplicates Z: 15 21.710 2.086 0.850 0.771 0.929 0.571 CB 1.273 15 residues pruned to eliminate duplicates Z: 39 19.356 1.937 0.501 0.505 0.868 0.500 CB 1.237 27 residues pruned to eliminate duplicates Z: 15 28.569 2.163 0.834 0.856 0.929 0.786 CB 1.529 15 residues pruned to eliminate duplicates Z: 32 23.839 2.022 0.644 0.549 0.935 0.548 CB 1.312 32 residues pruned to eliminate duplicates Z: 37 21.090 1.979 0.560 0.529 0.861 0.583 CB 1.285 37 residues pruned to eliminate duplicates Z: 13 14.867 1.728 0.490 0.646 1.000 0.667 CB 1.454 12 residues pruned to eliminate duplicates Z: 9 17.145 1.852 0.750 0.807 0.875 0.750 O 1.635 10 residues pruned to eliminate duplicates Z: 11 15.767 1.742 0.488 0.880 1.000 0.700 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 14.100 1.723 0.481 0.837 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 12.875 1.961 0.411 0.587 0.909 0.636 CB 1.419 12 residues pruned to eliminate duplicates Z: 13 13.908 1.887 0.461 0.636 0.917 0.500 CB 1.399 13 residues pruned to eliminate duplicates Z: 11 14.259 1.896 0.482 0.739 0.900 0.400 CB 1.440 11 residues pruned to eliminate duplicates Z: 11 14.282 1.932 0.480 0.671 0.900 0.600 CB 1.499 11 residues pruned to eliminate duplicates Z: 20 23.912 2.005 0.566 0.708 0.947 0.842 CB 1.527 20 residues pruned to eliminate duplicates Z: 15 14.837 1.871 0.601 0.591 0.857 0.571 CB 1.416 15 residues pruned to eliminate duplicates Z: 12 10.504 1.934 0.475 0.529 0.727 0.545 N 1.484 12 residues pruned to eliminate duplicates Z: 13 12.837 1.887 0.665 0.485 0.750 0.583 CB 1.598 13 residues pruned to eliminate duplicates Z: 13 14.865 1.916 0.547 0.511 0.917 0.583 CB 1.562 13 residues pruned to eliminate duplicates Z: 32 18.951 1.788 0.684 0.579 0.935 0.677 CB 1.120 43 residues pruned to eliminate duplicates Z: 21 22.304 1.967 0.523 0.676 0.950 0.800 CB 1.491 21 residues pruned to eliminate duplicates Z: 19 21.248 2.029 0.452 0.698 0.944 0.944 CB 1.503 19 residues pruned to eliminate duplicates Z: 19 21.416 1.989 0.663 0.711 0.944 0.778 CB 1.335 19 residues pruned to eliminate duplicates Z: 28 28.208 1.877 0.839 0.707 0.889 0.704 CB 1.466 28 residues pruned to eliminate duplicates Z: 21 20.603 1.985 0.726 0.642 0.900 0.600 CB 1.308 21 residues pruned to eliminate duplicates Z: 52 51.110 2.131 0.796 0.775 0.941 0.784 CB 1.558 52 residues pruned to eliminate duplicates Z: 26 32.000 2.050 0.814 0.760 0.920 0.600 CB 1.485 26 residues pruned to eliminate duplicates Z: 54 54.212 2.128 0.835 0.828 0.943 0.755 CB 1.522 54 residues pruned to eliminate duplicates Z: 51 45.800 2.112 0.771 0.727 0.880 0.760 CB 1.603 51 residues pruned to eliminate duplicates Z: 43 42.439 2.062 0.816 0.738 0.905 0.690 CB 1.561 43 residues pruned to eliminate duplicates Z: 54 48.403 2.109 0.656 0.790 0.943 0.792 CB 1.565 54 residues pruned to eliminate duplicates Z: 55 53.856 2.110 0.799 0.796 0.981 0.722 CB 1.518 55 residues pruned to eliminate duplicates Z: 45 39.003 1.990 0.884 0.700 0.886 0.568 CB 1.475 45 residues pruned to eliminate duplicates Z: 54 60.227 2.139 0.923 0.830 0.981 0.679 CB 1.541 54 residues pruned to eliminate duplicates Z: 43 45.742 2.086 0.733 0.767 0.976 0.786 CB 1.578 43 residues pruned to eliminate duplicates Z: 56 61.977 2.118 0.952 0.834 0.982 0.727 CB 1.544 56 residues pruned to eliminate duplicates Z: 41 47.459 2.119 0.871 0.814 0.950 0.825 CB 1.516 41 residues pruned to eliminate duplicates Z: 42 52.160 2.172 0.802 0.894 0.976 0.780 CB 1.531 42 residues pruned to eliminate duplicates Z: 42 53.344 2.185 0.839 0.874 0.976 0.780 CB 1.546 42 residues pruned to eliminate duplicates Z: 56 52.343 2.087 0.865 0.809 0.945 0.673 CB 1.465 56 residues pruned to eliminate duplicates Z: 42 54.161 2.143 0.887 0.842 0.976 0.829 CB 1.598 42 residues pruned to eliminate duplicates Z: 42 54.277 2.171 0.896 0.854 0.976 0.756 CB 1.558 42 residues pruned to eliminate duplicates Z: 48 55.296 2.149 0.902 0.790 0.957 0.660 CB 1.598 48 residues pruned to eliminate duplicates Z: 42 51.749 2.100 0.964 0.810 0.976 0.780 CB 1.534 42 residues pruned to eliminate duplicates Z: 43 50.300 2.127 0.854 0.831 0.952 0.833 CB 1.553 43 residues pruned to eliminate duplicates Z: 41 59.202 2.187 1.070 0.841 0.975 0.750 CB 1.581 41 residues pruned to eliminate duplicates Z: 22 41.210 2.181 0.917 0.858 1.000 0.810 CB 1.584 22 residues pruned to eliminate duplicates Z: 43 56.548 2.187 1.072 0.862 0.952 0.643 CB 1.485 43 residues pruned to eliminate duplicates Z: 54 61.809 2.149 0.997 0.812 1.000 0.623 CB 1.508 54 residues pruned to eliminate duplicates Z: 41 57.108 2.158 1.078 0.842 0.975 0.600 CB 1.539 41 residues pruned to eliminate duplicates Z: 43 59.037 2.184 1.138 0.862 0.976 0.667 CB 1.468 43 residues pruned to eliminate duplicates Z: 45 58.635 2.153 1.234 0.859 0.955 0.545 CB 1.416 45 residues pruned to eliminate duplicates Z: 45 60.811 2.160 1.007 0.821 1.000 0.727 CB 1.600 45 residues pruned to eliminate duplicates Z: 54 59.325 2.134 0.972 0.826 0.962 0.642 CB 1.516 54 residues pruned to eliminate duplicates Z: 31 22.084 1.840 0.913 0.500 0.900 0.567 CB 1.272 31 residues pruned to eliminate duplicates Z: 21 31.994 1.993 1.225 0.799 0.900 0.600 CB 1.380 21 residues pruned to eliminate duplicates Z: 38 46.583 2.135 1.088 0.765 0.892 0.622 CB 1.524 38 residues pruned to eliminate duplicates Z: 56 55.115 2.079 1.079 0.781 0.909 0.545 CB 1.477 56 residues pruned to eliminate duplicates Z: 40 59.330 2.181 1.265 0.854 0.923 0.641 CB 1.538 40 residues pruned to eliminate duplicates Z: 29 38.000 1.891 1.148 0.816 0.929 0.536 CB 1.446 29 residues pruned to eliminate duplicates Z: 39 55.609 2.172 1.114 0.841 0.947 0.632 CB 1.546 39 residues pruned to eliminate duplicates Z: 51 58.917 2.160 1.090 0.768 0.940 0.780 CB 1.549 51 residues pruned to eliminate duplicates Z: 47 51.700 2.119 1.130 0.846 0.913 0.652 CB 1.374 47 residues pruned to eliminate duplicates Z: 56 63.290 2.103 1.130 0.813 0.964 0.691 CB 1.506 56 residues pruned to eliminate duplicates Z: 53 54.398 2.108 1.076 0.721 0.942 0.615 CB 1.498 53 residues pruned to eliminate duplicates Z: 45 64.372 2.121 1.198 0.874 0.977 0.659 CB 1.550 44 residues pruned to eliminate duplicates Z: 9 15.151 1.920 0.607 0.732 0.875 0.625 CB 1.610 11 residues pruned to eliminate duplicates Z: 13 13.052 1.850 0.421 0.826 0.833 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 16 12.542 2.027 0.281 0.642 0.867 0.533 CB 1.261 16 residues pruned to eliminate duplicates Z: 36 38.242 2.084 0.592 0.795 0.943 0.857 CB 1.595 18 residues pruned to eliminate duplicates Z: 13 19.696 1.978 0.640 0.842 0.917 0.750 CB 1.424 13 residues pruned to eliminate duplicates Z: 32 34.915 1.978 0.577 0.895 0.968 0.903 CB 1.490 32 residues pruned to eliminate duplicates Z: 37 35.216 2.038 0.534 0.776 0.917 0.806 CB 1.605 35 residues pruned to eliminate duplicates Z: 14 20.264 1.903 0.637 0.856 1.000 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 14 13.933 1.928 0.505 0.770 0.769 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 18 13.552 1.913 0.459 0.614 0.882 0.706 CB 1.198 18 residues pruned to eliminate duplicates Z: 35 30.025 2.003 0.443 0.717 0.941 0.794 CB 1.555 35 residues pruned to eliminate duplicates Z: 35 33.374 2.098 0.422 0.780 0.912 0.706 CB 1.644 35 residues pruned to eliminate duplicates Z: 36 44.786 2.081 0.728 0.819 0.971 0.800 CB 1.643 38 residues pruned to eliminate duplicates Z: 27 26.797 1.887 0.587 0.837 0.923 0.731 CB 1.423 27 residues pruned to eliminate duplicates Z: 35 48.441 2.148 0.904 0.797 0.971 0.765 CB 1.614 35 residues pruned to eliminate duplicates Z: 45 39.457 2.012 1.027 0.890 0.841 0.477 CB 1.248 45 residues pruned to eliminate duplicates Z: 36 40.645 2.076 0.727 0.774 0.943 0.600 CB 1.595 36 residues pruned to eliminate duplicates Z: 37 38.586 2.052 0.731 0.807 0.917 0.694 CB 1.510 37 residues pruned to eliminate duplicates Z: 36 37.614 2.071 0.806 0.753 0.886 0.714 CB 1.532 36 residues pruned to eliminate duplicates Z: 36 39.513 2.101 0.742 0.770 0.914 0.829 CB 1.572 36 residues pruned to eliminate duplicates Z: 38 43.032 2.028 0.820 0.800 0.973 0.757 CB 1.516 38 residues pruned to eliminate duplicates Z: 37 44.010 2.076 0.831 0.795 0.944 0.722 CB 1.578 37 residues pruned to eliminate duplicates Z: 22 20.625 1.855 0.806 0.511 0.905 0.714 CB 1.468 22 residues pruned to eliminate duplicates Z: 35 44.113 2.128 0.788 0.778 0.971 0.853 CB 1.603 35 residues pruned to eliminate duplicates Z: 21 21.962 1.990 0.736 0.647 0.900 0.750 CB 1.377 21 residues pruned to eliminate duplicates Z: 35 45.216 2.150 0.813 0.788 0.971 0.853 CB 1.591 35 residues pruned to eliminate duplicates Z: 36 45.378 2.090 0.955 0.805 0.914 0.714 CB 1.572 36 residues pruned to eliminate duplicates Z: 35 47.014 2.130 0.930 0.802 0.941 0.765 CB 1.601 35 residues pruned to eliminate duplicates Z: 21 38.382 2.063 1.039 0.900 0.900 0.550 CB 1.619 21 residues pruned to eliminate duplicates Z: 32 30.623 2.009 0.620 0.750 0.935 0.645 CB 1.445 32 residues pruned to eliminate duplicates Z: 34 50.030 2.141 0.954 0.807 0.970 0.818 CB 1.642 34 residues pruned to eliminate duplicates Z: 25 40.222 2.028 1.068 0.821 0.958 0.625 CB 1.547 25 residues pruned to eliminate duplicates Z: 35 36.122 1.998 0.805 0.713 0.941 0.735 CB 1.505 35 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 13 B: 12 C: 13 D: 10 E: 7 F: 15 G: 43 H: 71 I: 36 CC for partial structure against native data = 43.68 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.527, Connect. = 0.737 for dens.mod. cycle 1 = 0.306, Contrast = 0.600, Connect. = 0.759 for dens.mod. cycle 2 = 0.307, Contrast = 0.733, Connect. = 0.787 for dens.mod. cycle 3 = 0.307, Contrast = 0.741, Connect. = 0.788 for dens.mod. cycle 4 = 0.307, Contrast = 0.757, Connect. = 0.789 for dens.mod. cycle 5 = 0.307, Contrast = 0.758, Connect. = 0.790 for dens.mod. cycle 6 = 0.307, Contrast = 0.764, Connect. = 0.791 for dens.mod. cycle 7 = 0.307, Contrast = 0.764, Connect. = 0.792 for dens.mod. cycle 8 = 0.307, Contrast = 0.765, Connect. = 0.792 for dens.mod. cycle 9 = 0.307, Contrast = 0.764, Connect. = 0.793 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.21 - 4.13 - 3.60 - 3.27 - 3.03 - 2.85 - 2.70 - 2.59 - 2.46 - 2.31 0.740 0.787 0.771 0.770 0.747 0.709 0.692 0.720 0.697 0.560 0.856 0.916 0.915 0.914 0.900 0.859 0.835 0.878 0.854 0.698 N 1456 1451 1470 1437 1485 1462 1529 1339 1445 1443 Estimated mean FOM = 0.719 Pseudo-free CC = 72.73 % Best trace (cycle 2 with CC 44.79%) was saved as ./2eth-2.3-parrot-mrncs/2eth-2.3-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.2 - FFTs and peak-searches 7.0 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 304.9 - Tripeptide search 2042.5 - Chain tracing 0.0 - NCS analysis 4.5 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:44:54 Total time: 2360.56 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 39.52 Used memory is bytes: 28371592