null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:51:26 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.ins Phases from ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phi Native data from ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.hkl Listing output to ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.lst Phases output to ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phs Poly-Ala trace output to ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 11159 Reflections read from file ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.phi 11159 Reflections read from file ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.hkl 11159 Unique data, highest resolution = 2.049 Angstroms Anisotropic scaling: intensities multiplied by 0.000518h^2 -0.001382k^2 +0.000022l^2 +0.000000kl -0.000052hl +0.000000hk 14 Reflections with d > 2.249 and 0 in range 2.249 > d > 2.049 added Density sharpening factor set to 0.68 Fourier grid = 128 x 64 x 48 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|> = 0.750 = 0.300, Contrast = 0.291, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.359, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.430, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.479, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.486, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.492, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.497, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.501, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 975 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 41 46.378 2.000 0.698 0.927 0.975 0.775 CA 1.552 B: 41 42.388 2.011 0.563 0.937 1.000 0.750 CA 1.484 41 residues pruned to eliminate duplicates C: 16 28.480 1.973 0.869 0.895 1.000 0.933 CB 1.430 D: 41 51.313 2.009 0.924 0.933 0.950 0.575 CB 1.542 41 residues pruned to eliminate duplicates E: 16 25.580 1.854 1.118 0.885 0.933 0.600 CB 1.301 F: 43 42.539 2.030 0.588 0.942 1.000 0.905 CA 1.411 G: 41 45.351 1.999 0.781 0.935 0.975 0.700 CA 1.440 41 residues pruned to eliminate duplicates H: 41 43.504 2.008 0.696 0.939 0.975 0.800 CA 1.439 41 residues pruned to eliminate duplicates I: 41 51.648 2.012 0.853 0.941 0.975 0.575 CB 1.558 41 residues pruned to eliminate duplicates J: 41 47.113 2.077 0.659 0.961 0.975 0.725 CB 1.518 43 residues pruned to eliminate duplicates K: 42 52.398 1.950 1.044 0.925 0.951 0.293 CA 1.515 42 residues pruned to eliminate duplicates L: 39 53.694 2.044 0.967 0.963 0.947 0.447 CB 1.563 39 residues pruned to eliminate duplicates M: 15 26.080 2.040 0.646 0.927 1.000 0.643 CB 1.456 15 residues pruned to eliminate duplicates N: 40 37.321 1.985 0.485 0.929 1.000 0.795 CA 1.419 37 residues pruned to eliminate duplicates O: 41 46.034 1.998 0.748 0.926 0.975 0.650 CA 1.498 41 residues pruned to eliminate duplicates P: 21 31.133 2.000 0.765 0.922 0.950 0.500 CA 1.461 21 residues pruned to eliminate duplicates Q: 43 47.069 2.012 0.763 0.937 0.976 0.738 CA 1.459 43 residues pruned to eliminate duplicates R: 17 27.655 1.860 0.986 0.909 1.000 0.875 CA 1.329 16 residues pruned to eliminate duplicates S: 29 44.857 2.088 1.075 0.931 0.929 0.536 CB 1.473 28 residues pruned to eliminate duplicates T: 30 39.488 1.967 0.885 0.921 0.966 0.586 CB 1.441 30 residues pruned to eliminate duplicates U: 43 49.409 2.034 0.782 0.950 1.000 0.738 CB 1.451 43 residues pruned to eliminate duplicates V: 45 48.126 1.995 0.811 0.944 1.000 0.568 CB 1.391 45 residues pruned to eliminate duplicates W: 26 40.928 1.988 1.009 0.944 0.960 0.440 CB 1.478 26 residues pruned to eliminate duplicates X: 14 16.544 1.941 0.142 0.923 1.000 0.846 CA 1.455 14 residues pruned to eliminate duplicates Y: 40 43.770 2.016 0.631 0.938 1.000 0.718 CA 1.483 40 residues pruned to eliminate duplicates Z: 14 23.787 2.037 0.741 0.918 0.923 0.692 CB 1.421 15 residues pruned to eliminate duplicates Z: 16 19.870 1.854 0.516 0.883 0.933 0.933 CB 1.414 16 residues pruned to eliminate duplicates Z: 41 53.983 2.012 0.994 0.939 0.975 0.450 CB 1.517 41 residues pruned to eliminate duplicates Z: 41 53.361 2.015 0.937 0.935 0.975 0.550 CB 1.544 41 residues pruned to eliminate duplicates Z: 41 40.962 2.024 0.562 0.937 0.975 0.725 CA 1.462 41 residues pruned to eliminate duplicates Z: 16 26.028 1.921 0.907 0.931 0.933 0.733 CA 1.373 16 residues pruned to eliminate duplicates Z: 41 44.841 2.021 0.642 0.949 1.000 0.725 CA 1.475 41 residues pruned to eliminate duplicates Z: 41 51.320 2.058 1.069 0.959 0.950 0.325 CB 1.374 41 residues pruned to eliminate duplicates Z: 15 25.938 2.026 0.757 0.928 1.000 0.857 CB 1.364 15 residues pruned to eliminate duplicates Z: 33 41.672 2.032 0.808 0.937 1.000 0.719 CA 1.395 33 residues pruned to eliminate duplicates Z: 43 51.553 2.031 0.856 0.944 1.000 0.524 CB 1.462 43 residues pruned to eliminate duplicates Z: 43 54.091 2.039 0.996 0.953 0.976 0.548 CB 1.446 43 residues pruned to eliminate duplicates Z: 16 24.252 2.005 0.536 0.923 1.000 1.000 CB 1.429 16 residues pruned to eliminate duplicates Z: 41 42.766 1.980 0.700 0.935 0.975 0.825 CA 1.436 41 residues pruned to eliminate duplicates Z: 15 26.768 2.025 0.784 0.937 1.000 0.929 CB 1.379 15 residues pruned to eliminate duplicates Z: 16 27.905 1.933 0.891 0.917 1.000 0.600 CA 1.391 17 residues pruned to eliminate duplicates Z: 42 55.012 1.969 1.020 0.930 0.976 0.512 CB 1.548 41 residues pruned to eliminate duplicates Z: 44 42.952 2.009 0.621 0.941 0.977 0.628 CA 1.430 44 residues pruned to eliminate duplicates Z: 16 20.307 1.958 0.468 0.919 0.933 0.800 CB 1.377 16 residues pruned to eliminate duplicates Z: 41 37.833 1.975 0.562 0.926 0.975 0.725 CA 1.395 41 residues pruned to eliminate duplicates Z: 44 41.775 1.997 0.552 0.943 1.000 0.837 CA 1.425 44 residues pruned to eliminate duplicates Z: 42 49.283 2.063 0.840 0.945 0.951 0.585 CB 1.475 42 residues pruned to eliminate duplicates Z: 17 27.071 1.850 1.003 0.906 1.000 0.500 CA 1.299 16 residues pruned to eliminate duplicates Z: 16 25.385 1.937 0.788 0.903 1.000 0.933 CA 1.348 16 residues pruned to eliminate duplicates Z: 16 23.947 2.017 0.430 0.917 1.000 0.933 CB 1.513 16 residues pruned to eliminate duplicates Z: 41 52.534 2.008 0.934 0.946 0.950 0.400 CB 1.557 41 residues pruned to eliminate duplicates Z: 16 20.306 1.981 0.293 0.896 1.000 0.867 CB 1.466 16 residues pruned to eliminate duplicates Z: 42 43.475 1.943 0.658 0.924 1.000 0.537 CA 1.480 42 residues pruned to eliminate duplicates Z: 14 24.877 2.049 0.771 0.932 1.000 0.692 CB 1.328 14 residues pruned to eliminate duplicates Z: 40 44.242 2.014 0.627 0.931 1.000 0.769 CA 1.511 40 residues pruned to eliminate duplicates Z: 46 43.829 1.969 0.621 0.949 1.000 0.689 CB 1.412 46 residues pruned to eliminate duplicates Z: 32 27.048 1.908 0.354 0.938 1.000 0.968 CA 1.308 31 residues pruned to eliminate duplicates Z: 27 30.138 1.975 0.503 0.939 1.000 0.846 CA 1.384 27 residues pruned to eliminate duplicates Z: 38 50.687 2.036 0.989 0.944 1.000 0.405 CB 1.425 38 residues pruned to eliminate duplicates Z: 44 40.739 1.965 0.558 0.924 1.000 0.698 CA 1.425 44 residues pruned to eliminate duplicates Z: 43 37.201 2.001 0.470 0.945 1.000 0.905 CA 1.350 43 residues pruned to eliminate duplicates Z: 41 41.572 2.017 0.610 0.940 1.000 0.875 CA 1.406 41 residues pruned to eliminate duplicates Z: 16 24.536 1.946 0.645 0.926 1.000 1.000 CA 1.388 16 residues pruned to eliminate duplicates Z: 41 37.472 1.992 0.492 0.927 0.975 0.750 CA 1.432 41 residues pruned to eliminate duplicates Z: 16 26.100 1.973 0.732 0.937 1.000 0.733 CB 1.372 16 residues pruned to eliminate duplicates Z: 35 47.021 2.067 0.864 0.949 0.971 0.618 CB 1.488 35 residues pruned to eliminate duplicates Z: 16 24.562 1.987 0.548 0.906 1.000 0.867 CB 1.467 16 residues pruned to eliminate duplicates Z: 31 37.788 2.047 0.952 0.937 0.867 0.533 CB 1.387 31 residues pruned to eliminate duplicates Z: 42 37.957 1.958 0.606 0.926 1.000 0.902 CA 1.322 42 residues pruned to eliminate duplicates Z: 41 43.475 1.981 0.694 0.926 0.950 0.450 CB 1.512 41 residues pruned to eliminate duplicates Z: 42 51.272 2.023 0.972 0.961 0.976 0.293 CB 1.408 42 residues pruned to eliminate duplicates Z: 11 13.544 1.859 0.706 0.911 1.000 0.600 CB 0.957 Z: 37 54.333 2.069 0.933 0.955 0.972 0.583 CA 1.601 37 residues pruned to eliminate duplicates Z: 40 41.943 2.001 0.647 0.925 1.000 0.692 CA 1.430 40 residues pruned to eliminate duplicates Z: 26 25.923 1.960 0.417 0.943 1.000 0.920 CA 1.294 26 residues pruned to eliminate duplicates Z: 41 51.651 1.987 0.975 0.928 0.975 0.400 CB 1.494 41 residues pruned to eliminate duplicates Z: 41 44.002 2.006 0.683 0.922 0.975 0.750 CA 1.486 41 residues pruned to eliminate duplicates Z: 35 34.917 1.969 0.588 0.906 0.912 0.765 CA 1.494 35 residues pruned to eliminate duplicates Z: 15 29.733 2.068 0.807 0.924 1.000 1.000 CA 1.494 15 residues pruned to eliminate duplicates Z: 24 33.343 1.990 0.837 0.911 0.913 0.478 CB 1.477 24 residues pruned to eliminate duplicates Z: 30 41.913 2.055 0.797 0.941 1.000 0.828 CB 1.462 30 residues pruned to eliminate duplicates Z: 41 42.548 1.989 0.723 0.920 0.925 0.600 CA 1.495 41 residues pruned to eliminate duplicates Z: 37 41.334 2.013 0.684 0.931 1.000 0.750 CB 1.420 38 residues pruned to eliminate duplicates Z: 41 43.125 1.984 0.748 0.929 0.975 0.675 CA 1.412 41 residues pruned to eliminate duplicates Z: 17 27.447 1.873 0.969 0.933 0.938 0.625 CB 1.385 15 residues pruned to eliminate duplicates Z: 14 27.771 2.044 0.990 0.940 0.923 0.692 CB 1.425 14 residues pruned to eliminate duplicates Z: 14 11.778 1.815 0.596 0.844 1.000 0.846 CB 0.839 10 residues pruned to eliminate duplicates Z: 43 40.507 1.926 0.621 0.926 0.952 0.738 CA 1.473 43 residues pruned to eliminate duplicates Z: 34 45.028 2.029 0.760 0.957 0.970 0.636 CA 1.554 35 residues pruned to eliminate duplicates Z: 43 56.269 2.045 1.063 0.943 1.000 0.524 CB 1.426 43 residues pruned to eliminate duplicates Z: 43 44.938 2.082 0.519 0.940 1.000 0.952 CA 1.522 44 residues pruned to eliminate duplicates Z: 40 52.397 2.038 0.900 0.950 0.974 0.538 CB 1.533 40 residues pruned to eliminate duplicates Z: 27 30.983 1.947 0.642 0.909 0.962 0.885 CA 1.402 27 residues pruned to eliminate duplicates Z: 19 17.948 1.800 0.337 0.930 1.000 0.889 CA 1.229 Z: 44 46.269 1.994 0.663 0.937 1.000 0.791 CA 1.481 44 residues pruned to eliminate duplicates Z: 41 45.897 2.005 0.803 0.923 0.950 0.625 CB 1.484 41 residues pruned to eliminate duplicates Z: 44 47.312 1.989 0.885 0.939 0.953 0.465 CB 1.402 44 residues pruned to eliminate duplicates Z: 43 51.661 2.058 0.914 0.939 0.976 0.595 CB 1.441 43 residues pruned to eliminate duplicates Z: 15 26.259 1.921 1.072 0.916 1.000 0.714 CB 1.245 16 residues pruned to eliminate duplicates Z: 41 52.793 2.020 0.960 0.948 0.950 0.475 CB 1.532 41 residues pruned to eliminate duplicates Z: 41 39.773 1.952 0.561 0.925 0.975 0.675 CA 1.486 41 residues pruned to eliminate duplicates Z: 14 21.131 2.006 0.705 0.898 0.846 0.538 CB 1.448 14 residues pruned to eliminate duplicates Z: 41 47.289 2.005 0.816 0.918 0.975 0.625 CB 1.485 41 residues pruned to eliminate duplicates Z: 17 27.220 1.828 0.949 0.931 1.000 0.688 CA 1.334 16 residues pruned to eliminate duplicates Z: 15 22.234 1.927 0.582 0.890 1.000 0.857 CB 1.403 15 residues pruned to eliminate duplicates Z: 18 16.695 1.731 0.404 0.904 1.000 0.765 CB 1.187 18 residues pruned to eliminate duplicates Z: 31 34.868 1.993 0.699 0.893 0.967 0.733 CB 1.396 31 residues pruned to eliminate duplicates Z: 18 13.467 1.803 0.107 0.923 1.000 0.882 CA 1.151 18 residues pruned to eliminate duplicates Z: 14 14.537 1.855 0.555 0.931 1.000 0.538 CB 0.977 14 residues pruned to eliminate duplicates Z: 20 18.110 1.730 0.473 0.898 0.947 0.526 CA 1.231 19 residues pruned to eliminate duplicates Z: 40 52.097 1.903 1.141 0.936 0.974 0.256 CB 1.463 40 residues pruned to eliminate duplicates Z: 15 27.723 2.014 1.000 0.920 1.000 0.714 CB 1.295 15 residues pruned to eliminate duplicates Z: 15 18.946 1.878 0.841 0.907 0.857 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 17 16.314 1.800 0.354 0.919 1.000 0.562 CA 1.180 17 residues pruned to eliminate duplicates Z: 10 16.776 1.911 0.736 0.909 1.000 0.778 CB 1.196 11 residues pruned to eliminate duplicates Z: 27 34.062 2.026 0.660 0.932 0.962 0.692 CA 1.441 27 residues pruned to eliminate duplicates Z: 25 29.350 1.978 0.513 0.933 0.958 0.875 CA 1.458 25 residues pruned to eliminate duplicates Z: 14 11.713 1.742 0.611 0.892 1.000 0.385 CB 0.831 14 residues pruned to eliminate duplicates Z: 41 30.058 1.968 0.317 0.935 0.975 0.900 CA 1.310 41 residues pruned to eliminate duplicates Z: 16 20.656 1.927 0.448 0.900 1.000 0.867 CB 1.365 16 residues pruned to eliminate duplicates Z: 44 47.170 1.997 0.868 0.935 0.977 0.674 CB 1.375 44 residues pruned to eliminate duplicates Z: 17 24.212 1.822 0.833 0.872 1.000 0.875 CA 1.321 17 residues pruned to eliminate duplicates Z: 41 54.190 2.027 0.943 0.935 0.975 0.500 CB 1.555 41 residues pruned to eliminate duplicates Z: 16 14.200 1.757 0.429 0.924 1.000 0.800 CB 1.026 16 residues pruned to eliminate duplicates Z: 42 50.728 2.047 0.830 0.934 1.000 0.659 CB 1.474 42 residues pruned to eliminate duplicates Z: 38 49.388 1.991 0.957 0.921 1.000 0.378 CB 1.466 38 residues pruned to eliminate duplicates Z: 10 10.614 1.601 0.673 0.832 1.000 0.778 CB 0.991 10 residues pruned to eliminate duplicates Z: 16 15.921 1.853 0.532 0.863 0.933 0.733 CB 1.139 14 residues pruned to eliminate duplicates Z: 23 28.757 2.009 0.821 0.915 0.864 0.545 CB 1.371 23 residues pruned to eliminate duplicates Z: 13 14.736 1.864 0.859 0.869 0.917 0.583 CB 0.978 15 residues pruned to eliminate duplicates Z: 43 48.610 2.004 0.839 0.938 0.976 0.571 CB 1.450 43 residues pruned to eliminate duplicates Z: 43 39.100 1.984 0.479 0.948 1.000 0.905 CA 1.420 43 residues pruned to eliminate duplicates Z: 16 22.864 1.964 0.728 0.931 1.000 0.800 CB 1.216 16 residues pruned to eliminate duplicates Z: 43 39.440 2.041 0.533 0.898 0.976 0.905 CA 1.425 43 residues pruned to eliminate duplicates Z: 16 16.800 1.967 0.072 0.927 1.000 0.933 CB 1.442 15 residues pruned to eliminate duplicates Z: 7 6.228 1.498 0.320 0.891 0.833 0.667 O 1.109 7 residues pruned to eliminate duplicates Z: 15 22.555 2.011 0.644 0.911 0.929 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 41 39.475 1.993 0.546 0.945 1.000 0.900 CA 1.402 41 residues pruned to eliminate duplicates Z: 15 19.374 1.880 0.841 0.896 0.786 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 44 47.210 1.996 0.914 0.941 0.977 0.488 CB 1.338 44 residues pruned to eliminate duplicates Z: 9 4.912 1.505 0.464 0.783 0.875 0.625 CB 0.702 Z: 15 23.057 2.038 0.496 0.935 1.000 0.929 CB 1.408 15 residues pruned to eliminate duplicates Z: 16 15.210 1.856 0.464 0.854 0.933 0.800 CB 1.144 19 residues pruned to eliminate duplicates Z: 42 32.483 1.983 0.367 0.935 0.976 0.902 CA 1.337 42 residues pruned to eliminate duplicates Z: 16 17.154 1.838 0.476 0.916 1.000 0.533 CB 1.153 16 residues pruned to eliminate duplicates Z: 6 4.239 1.439 -0.065 0.861 1.000 0.800 CB 1.036 6 residues pruned to eliminate duplicates Z: 17 15.003 1.834 0.441 0.904 1.000 0.500 CB 1.012 17 residues pruned to eliminate duplicates Z: 17 15.532 1.796 0.453 0.890 1.000 0.500 CB 1.071 17 residues pruned to eliminate duplicates Z: 43 33.525 1.939 0.376 0.932 1.000 0.905 CA 1.354 43 residues pruned to eliminate duplicates Z: 16 29.447 1.967 1.130 0.949 1.000 0.667 CB 1.252 16 residues pruned to eliminate duplicates Z: 23 22.494 1.871 0.494 0.910 0.955 0.818 CA 1.275 23 residues pruned to eliminate duplicates Z: 15 19.767 1.847 0.902 0.929 1.000 0.714 CB 1.052 16 residues pruned to eliminate duplicates Z: 17 12.017 1.825 0.182 0.869 0.938 0.875 CB 1.085 17 residues pruned to eliminate duplicates Z: 42 50.889 2.075 0.954 0.946 0.951 0.488 CB 1.426 42 residues pruned to eliminate duplicates Z: 41 43.719 1.969 0.623 0.947 1.000 0.825 CA 1.494 40 residues pruned to eliminate duplicates Z: 19 15.756 1.756 0.641 0.649 0.833 0.556 CA 1.345 18 residues pruned to eliminate duplicates Z: 17 19.665 1.817 0.895 0.847 1.000 0.625 CB 1.060 19 residues pruned to eliminate duplicates Z: 62 41.108 1.924 0.543 0.856 0.967 0.820 CA 1.351 62 residues pruned to eliminate duplicates Z: 42 47.778 1.971 0.761 0.925 0.976 0.537 CA 1.547 42 residues pruned to eliminate duplicates Z: 7 4.002 1.511 0.317 0.747 1.000 0.833 CB 0.659 6 residues pruned to eliminate duplicates Z: 15 11.200 1.740 0.388 0.774 0.929 0.643 CB 1.048 15 residues pruned to eliminate duplicates Z: 30 33.989 1.974 0.630 0.919 1.000 0.759 CB 1.383 30 residues pruned to eliminate duplicates Z: 17 16.716 1.792 0.596 0.917 0.938 0.375 CB 1.100 17 residues pruned to eliminate duplicates Z: 16 22.649 1.928 0.574 0.927 1.000 0.867 CA 1.350 17 residues pruned to eliminate duplicates Z: 15 20.711 1.895 0.721 0.922 1.000 0.786 CB 1.194 15 residues pruned to eliminate duplicates Z: 35 25.084 1.858 0.787 0.674 0.824 0.559 CB 1.340 35 residues pruned to eliminate duplicates Z: 43 45.371 1.995 0.758 0.914 0.976 0.643 CB 1.447 43 residues pruned to eliminate duplicates Z: 31 25.508 1.889 0.540 0.757 0.933 0.767 CA 1.365 31 residues pruned to eliminate duplicates Z: 35 36.897 1.938 0.879 0.762 0.912 0.412 CB 1.510 35 residues pruned to eliminate duplicates Z: 15 11.386 1.808 0.309 0.900 0.929 0.643 CB 0.989 15 residues pruned to eliminate duplicates Z: 10 5.078 1.468 0.158 0.523 0.889 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 6 4.816 1.466 0.230 0.646 1.000 1.000 CB 1.042 Z: 30 29.607 1.994 0.489 0.870 0.931 0.690 CA 1.451 30 residues pruned to eliminate duplicates Z: 19 15.422 1.743 0.387 0.890 0.944 0.667 CA 1.146 18 residues pruned to eliminate duplicates Z: 12 9.709 1.741 0.675 0.662 0.909 0.455 CB 0.950 12 residues pruned to eliminate duplicates Z: 13 12.719 1.899 0.680 0.679 0.917 0.250 CB 1.065 13 residues pruned to eliminate duplicates Z: 17 23.960 1.856 0.716 0.901 1.000 0.938 CA 1.343 17 residues pruned to eliminate duplicates Z: 39 43.827 1.963 0.825 0.898 0.974 0.658 CA 1.458 39 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 45 B: 17 C: 41 D: 16 E: 20 F: 17 CC for partial structure against native data = 49.43 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.371, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.419, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.496, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.498, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.502, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.504, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.507, Connect. = 0.786 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 928 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 42 47.845 2.087 0.696 0.937 0.976 0.780 CA 1.505 B: 16 33.714 2.158 0.793 0.912 1.000 0.733 CB 1.594 C: 33 39.623 2.142 0.582 0.909 0.969 0.844 CA 1.515 D: 41 42.723 2.145 0.435 0.950 1.000 0.775 CA 1.514 33 residues pruned to eliminate duplicates E: 38 43.854 2.188 0.470 0.964 0.973 0.865 CA 1.574 38 residues pruned to eliminate duplicates F: 41 45.166 2.126 0.515 0.940 1.000 0.775 CA 1.539 41 residues pruned to eliminate duplicates G: 42 54.768 2.091 0.800 0.932 0.976 0.659 CA 1.626 43 residues pruned to eliminate duplicates H: 42 57.372 2.078 1.032 0.931 0.951 0.317 CB 1.559 41 residues pruned to eliminate duplicates I: 42 50.616 2.164 0.639 0.946 0.976 0.683 CA 1.579 40 residues pruned to eliminate duplicates J: 43 49.501 2.155 0.586 0.930 1.000 0.738 CA 1.563 44 residues pruned to eliminate duplicates K: 41 55.637 2.133 0.808 0.948 0.975 0.650 CA 1.615 41 residues pruned to eliminate duplicates L: 44 63.642 2.100 1.073 0.950 0.977 0.512 CB 1.575 42 residues pruned to eliminate duplicates M: 41 52.106 2.172 0.693 0.955 0.975 0.625 CA 1.580 43 residues pruned to eliminate duplicates N: 41 61.221 2.127 1.064 0.946 0.950 0.375 CB 1.605 42 residues pruned to eliminate duplicates O: 41 57.920 2.120 0.881 0.951 0.975 0.475 CA 1.624 41 residues pruned to eliminate duplicates P: 41 56.574 2.122 0.850 0.945 0.975 0.575 CA 1.617 41 residues pruned to eliminate duplicates Q: 17 32.151 2.008 0.817 0.935 1.000 0.688 CB 1.535 R: 16 34.099 2.158 0.858 0.883 1.000 0.667 CB 1.588 16 residues pruned to eliminate duplicates S: 17 28.627 1.994 0.838 0.930 0.938 0.812 CB 1.457 17 residues pruned to eliminate duplicates T: 43 62.648 2.144 1.020 0.944 0.976 0.476 CB 1.584 43 residues pruned to eliminate duplicates U: 42 70.960 2.192 1.098 0.963 1.000 0.439 CB 1.647 42 residues pruned to eliminate duplicates V: 43 60.787 2.147 0.917 0.956 0.976 0.500 CA 1.604 43 residues pruned to eliminate duplicates W: 41 46.214 2.114 0.617 0.938 0.950 0.700 CA 1.565 41 residues pruned to eliminate duplicates X: 42 37.568 2.145 0.310 0.939 1.000 0.780 CA 1.451 42 residues pruned to eliminate duplicates Y: 16 28.439 2.135 0.783 0.879 0.933 0.533 CB 1.499 16 residues pruned to eliminate duplicates Z: 42 37.057 2.136 0.374 0.931 1.000 0.902 CA 1.378 41 residues pruned to eliminate duplicates Z: 17 26.974 2.095 0.546 0.854 1.000 0.812 CB 1.538 17 residues pruned to eliminate duplicates Z: 17 27.309 1.927 0.790 0.920 0.938 0.750 CB 1.487 17 residues pruned to eliminate duplicates Z: 42 62.732 2.182 1.050 0.957 0.927 0.341 CB 1.623 42 residues pruned to eliminate duplicates Z: 19 26.648 1.859 0.717 0.905 1.000 0.778 CB 1.401 19 residues pruned to eliminate duplicates Z: 44 42.964 1.996 0.703 0.928 0.977 0.512 CA 1.382 44 residues pruned to eliminate duplicates Z: 44 39.880 2.101 0.363 0.945 1.000 0.930 CA 1.470 44 residues pruned to eliminate duplicates Z: 34 58.504 2.180 1.055 0.947 0.970 0.424 CB 1.620 34 residues pruned to eliminate duplicates Z: 36 42.552 2.058 0.738 0.915 0.971 0.743 CA 1.463 34 residues pruned to eliminate duplicates Z: 42 49.892 2.159 0.661 0.960 0.976 0.634 CA 1.526 42 residues pruned to eliminate duplicates Z: 28 33.843 2.076 0.581 0.916 0.926 0.778 CA 1.514 28 residues pruned to eliminate duplicates Z: 45 40.250 2.065 0.440 0.932 1.000 0.909 CA 1.424 45 residues pruned to eliminate duplicates Z: 39 42.890 2.094 0.615 0.942 1.000 0.868 CA 1.426 42 residues pruned to eliminate duplicates Z: 16 23.618 2.072 0.463 0.926 0.933 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 41 41.729 2.128 0.456 0.940 0.975 0.850 CA 1.516 41 residues pruned to eliminate duplicates Z: 42 45.079 2.053 0.611 0.954 0.951 0.659 CA 1.539 42 residues pruned to eliminate duplicates Z: 41 57.796 2.129 0.946 0.958 0.950 0.500 CB 1.592 41 residues pruned to eliminate duplicates Z: 42 59.349 2.198 0.849 0.956 0.976 0.683 CB 1.605 42 residues pruned to eliminate duplicates Z: 16 31.582 2.150 0.679 0.901 1.000 0.800 CB 1.613 16 residues pruned to eliminate duplicates Z: 17 26.618 1.955 0.683 0.914 1.000 0.812 CB 1.430 17 residues pruned to eliminate duplicates Z: 17 26.062 2.121 0.537 0.942 0.938 0.562 CA 1.478 17 residues pruned to eliminate duplicates Z: 43 59.459 2.138 1.010 0.930 0.952 0.548 CB 1.568 44 residues pruned to eliminate duplicates Z: 41 66.110 2.209 1.060 0.964 0.975 0.550 CB 1.609 41 residues pruned to eliminate duplicates Z: 17 22.112 1.918 0.407 0.924 1.000 0.875 CA 1.439 17 residues pruned to eliminate duplicates Z: 38 53.921 2.118 0.849 0.943 0.973 0.459 CA 1.612 38 residues pruned to eliminate duplicates Z: 16 36.848 2.147 0.989 0.901 1.000 0.800 CB 1.590 16 residues pruned to eliminate duplicates Z: 41 66.429 2.192 1.076 0.957 0.975 0.275 CB 1.624 41 residues pruned to eliminate duplicates Z: 42 45.394 2.062 0.629 0.946 0.976 0.732 CA 1.496 42 residues pruned to eliminate duplicates Z: 41 42.897 2.184 0.427 0.938 1.000 0.925 CA 1.514 41 residues pruned to eliminate duplicates Z: 43 44.063 2.038 0.586 0.951 0.976 0.905 CA 1.485 43 residues pruned to eliminate duplicates Z: 22 29.486 2.087 0.443 0.933 0.952 0.810 CA 1.566 22 residues pruned to eliminate duplicates Z: 41 53.951 2.118 0.764 0.947 0.975 0.675 CA 1.618 41 residues pruned to eliminate duplicates Z: 16 25.919 2.146 0.418 0.891 1.000 0.867 CB 1.581 16 residues pruned to eliminate duplicates Z: 43 59.862 2.141 0.839 0.948 1.000 0.524 CB 1.621 43 residues pruned to eliminate duplicates Z: 42 45.532 2.079 0.606 0.931 1.000 0.780 CA 1.489 40 residues pruned to eliminate duplicates Z: 16 22.293 2.033 0.439 0.890 0.933 0.733 CA 1.516 16 residues pruned to eliminate duplicates Z: 16 34.995 2.147 0.993 0.901 1.000 0.733 CB 1.508 16 residues pruned to eliminate duplicates Z: 16 25.543 2.122 0.375 0.902 1.000 0.933 CB 1.612 16 residues pruned to eliminate duplicates Z: 20 25.263 2.096 0.536 0.935 0.895 0.737 CA 1.402 20 residues pruned to eliminate duplicates Z: 13 25.806 2.159 0.518 0.934 1.000 0.833 CB 1.585 13 residues pruned to eliminate duplicates Z: 42 45.833 2.158 0.534 0.943 1.000 0.683 CA 1.499 42 residues pruned to eliminate duplicates Z: 33 36.554 2.114 0.472 0.920 1.000 0.875 CA 1.463 33 residues pruned to eliminate duplicates Z: 43 44.865 2.126 0.509 0.945 0.976 0.738 CA 1.529 43 residues pruned to eliminate duplicates Z: 32 37.821 2.014 0.628 0.929 0.968 0.645 CA 1.497 32 residues pruned to eliminate duplicates Z: 43 44.606 2.035 0.580 0.939 0.976 0.667 CA 1.524 43 residues pruned to eliminate duplicates Z: 15 16.848 2.013 0.252 0.934 1.000 0.786 CB 1.246 Z: 41 45.762 2.098 0.652 0.938 0.950 0.725 CA 1.529 41 residues pruned to eliminate duplicates Z: 43 51.318 2.120 0.743 0.941 0.976 0.714 CA 1.524 43 residues pruned to eliminate duplicates Z: 41 38.877 2.175 0.307 0.952 1.000 0.925 CA 1.489 41 residues pruned to eliminate duplicates Z: 17 25.878 2.064 0.629 0.880 0.938 0.562 CA 1.488 17 residues pruned to eliminate duplicates Z: 16 33.283 2.141 0.936 0.911 0.933 0.600 CA 1.574 16 residues pruned to eliminate duplicates Z: 40 65.119 2.221 0.928 0.968 1.000 0.641 CB 1.660 40 residues pruned to eliminate duplicates Z: 42 61.180 2.190 0.943 0.959 0.951 0.537 CB 1.618 42 residues pruned to eliminate duplicates Z: 41 56.134 2.190 0.734 0.953 1.000 0.575 CA 1.610 41 residues pruned to eliminate duplicates Z: 44 36.344 2.098 0.355 0.938 0.977 0.907 CA 1.388 44 residues pruned to eliminate duplicates Z: 38 50.206 2.118 0.794 0.955 0.973 0.730 CA 1.535 38 residues pruned to eliminate duplicates Z: 17 28.440 2.000 0.686 0.915 1.000 0.938 CA 1.491 17 residues pruned to eliminate duplicates Z: 42 42.152 2.071 0.540 0.937 0.951 0.634 CA 1.510 42 residues pruned to eliminate duplicates Z: 29 35.900 2.077 0.533 0.917 0.964 0.857 CA 1.559 29 residues pruned to eliminate duplicates Z: 18 17.767 1.925 0.607 0.882 0.941 0.471 CB 1.071 15 residues pruned to eliminate duplicates Z: 42 47.728 2.070 0.671 0.939 0.951 0.634 CA 1.575 42 residues pruned to eliminate duplicates Z: 41 50.695 2.190 0.650 0.964 0.950 0.625 CA 1.595 41 residues pruned to eliminate duplicates Z: 17 20.666 2.014 0.299 0.863 0.938 0.625 CA 1.545 17 residues pruned to eliminate duplicates Z: 41 40.698 2.099 0.463 0.946 0.975 0.900 CA 1.486 41 residues pruned to eliminate duplicates Z: 81 59.762 2.099 0.634 0.817 0.975 0.700 CB 1.517 80 residues pruned to eliminate duplicates Z: 41 49.717 2.098 0.741 0.926 0.950 0.725 CA 1.588 41 residues pruned to eliminate duplicates Z: 17 16.873 1.950 0.468 0.864 0.938 0.812 CB 1.153 17 residues pruned to eliminate duplicates Z: 42 59.032 2.082 0.956 0.941 0.976 0.463 CA 1.611 42 residues pruned to eliminate duplicates Z: 17 25.673 2.001 0.611 0.941 0.938 0.812 CB 1.473 17 residues pruned to eliminate duplicates Z: 18 17.976 1.894 0.431 0.903 1.000 0.824 CB 1.147 Z: 42 36.729 2.033 0.534 0.928 0.951 0.707 CA 1.355 42 residues pruned to eliminate duplicates Z: 18 29.837 1.907 0.763 0.928 1.000 0.882 CB 1.507 18 residues pruned to eliminate duplicates Z: 42 45.105 2.053 0.668 0.935 0.976 0.634 CA 1.469 42 residues pruned to eliminate duplicates Z: 16 18.565 2.108 0.028 0.928 1.000 0.933 CA 1.549 16 residues pruned to eliminate duplicates Z: 19 18.596 1.852 0.354 0.910 1.000 0.778 CB 1.240 18 residues pruned to eliminate duplicates Z: 18 24.491 1.869 0.712 0.883 0.941 0.824 CA 1.427 18 residues pruned to eliminate duplicates Z: 41 40.003 2.105 0.432 0.929 0.975 0.725 CA 1.507 41 residues pruned to eliminate duplicates Z: 78 64.866 2.137 0.688 0.854 0.974 0.740 CB 1.554 78 residues pruned to eliminate duplicates Z: 20 15.632 1.793 0.213 0.907 1.000 0.789 CB 1.172 18 residues pruned to eliminate duplicates Z: 25 32.977 2.197 0.377 0.954 1.000 0.875 CA 1.531 25 residues pruned to eliminate duplicates Z: 41 48.072 2.093 0.698 0.926 0.975 0.575 CA 1.538 41 residues pruned to eliminate duplicates Z: 35 27.879 1.852 0.521 0.807 0.971 0.676 CB 1.338 39 residues pruned to eliminate duplicates Z: 15 15.222 1.976 0.396 0.922 0.929 0.714 CB 1.117 15 residues pruned to eliminate duplicates Z: 41 47.838 2.174 0.590 0.949 1.000 0.800 CA 1.510 41 residues pruned to eliminate duplicates Z: 43 57.740 2.045 0.955 0.946 0.976 0.500 CA 1.579 43 residues pruned to eliminate duplicates Z: 17 21.128 2.048 0.257 0.897 1.000 0.938 CB 1.469 17 residues pruned to eliminate duplicates Z: 14 17.523 1.994 0.618 0.928 0.923 0.462 CB 1.143 14 residues pruned to eliminate duplicates Z: 41 53.051 2.128 0.733 0.945 0.975 0.625 CA 1.614 41 residues pruned to eliminate duplicates Z: 42 41.812 2.156 0.437 0.925 1.000 0.854 CA 1.479 42 residues pruned to eliminate duplicates Z: 15 16.199 1.960 0.610 0.919 0.929 0.500 CB 1.041 15 residues pruned to eliminate duplicates Z: 43 40.981 2.013 0.504 0.929 1.000 0.762 CA 1.461 43 residues pruned to eliminate duplicates Z: 42 60.529 2.079 0.985 0.950 0.976 0.366 CB 1.619 42 residues pruned to eliminate duplicates Z: 20 16.978 1.847 0.632 0.839 0.947 0.684 CB 1.019 20 residues pruned to eliminate duplicates Z: 41 47.485 2.123 0.643 0.940 0.975 0.675 CA 1.534 41 residues pruned to eliminate duplicates Z: 41 42.008 2.046 0.700 0.919 0.950 0.750 CA 1.417 42 residues pruned to eliminate duplicates Z: 18 17.110 1.889 0.305 0.909 1.000 0.706 CB 1.195 18 residues pruned to eliminate duplicates Z: 38 56.949 2.191 0.859 0.949 1.000 0.622 CA 1.586 38 residues pruned to eliminate duplicates Z: 41 35.305 2.086 0.349 0.932 0.975 0.925 CA 1.421 41 residues pruned to eliminate duplicates Z: 18 21.667 1.892 0.340 0.895 1.000 0.706 CA 1.485 17 residues pruned to eliminate duplicates Z: 18 16.770 1.898 0.359 0.899 1.000 0.824 CB 1.127 18 residues pruned to eliminate duplicates Z: 17 28.797 2.002 0.694 0.922 1.000 0.938 CA 1.493 17 residues pruned to eliminate duplicates Z: 41 61.735 2.107 1.115 0.957 0.925 0.350 CB 1.626 41 residues pruned to eliminate duplicates Z: 13 12.739 1.790 0.329 0.895 1.000 0.917 CA 1.108 13 residues pruned to eliminate duplicates Z: 41 42.527 2.090 0.505 0.932 0.975 0.825 CA 1.531 41 residues pruned to eliminate duplicates Z: 41 64.060 2.086 1.104 0.958 0.975 0.425 CA 1.624 41 residues pruned to eliminate duplicates Z: 16 23.294 1.950 0.690 0.932 1.000 0.600 CB 1.275 19 residues pruned to eliminate duplicates Z: 8 14.692 2.011 0.706 0.851 0.857 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 16 21.697 1.969 0.319 0.913 1.000 0.800 CB 1.527 16 residues pruned to eliminate duplicates Z: 14 17.078 1.955 0.558 0.866 0.923 0.385 CB 1.233 14 residues pruned to eliminate duplicates Z: 17 25.734 2.003 0.590 0.935 0.938 0.812 CB 1.502 17 residues pruned to eliminate duplicates Z: 16 26.394 2.006 0.786 0.919 1.000 0.533 CB 1.340 16 residues pruned to eliminate duplicates Z: 14 18.897 2.038 0.392 0.929 1.000 0.846 CB 1.293 14 residues pruned to eliminate duplicates Z: 17 16.335 1.911 0.205 0.905 1.000 0.812 CB 1.262 17 residues pruned to eliminate duplicates Z: 16 28.468 2.124 0.589 0.887 1.000 0.800 CB 1.570 16 residues pruned to eliminate duplicates Z: 42 35.336 2.071 0.348 0.941 1.000 0.878 CA 1.372 42 residues pruned to eliminate duplicates Z: 42 48.990 2.095 0.732 0.947 0.951 0.805 CA 1.532 42 residues pruned to eliminate duplicates Z: 18 18.908 1.911 0.373 0.902 1.000 0.824 CB 1.246 18 residues pruned to eliminate duplicates Z: 16 20.784 2.063 0.161 0.921 1.000 0.933 CB 1.576 16 residues pruned to eliminate duplicates Z: 18 20.081 1.911 0.434 0.933 0.941 0.588 CB 1.318 18 residues pruned to eliminate duplicates Z: 40 55.446 2.064 1.026 0.951 0.974 0.256 CB 1.502 40 residues pruned to eliminate duplicates Z: 15 17.931 1.955 0.466 0.885 1.000 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 15 11.780 1.937 -0.023 0.925 1.000 0.929 CB 1.168 15 residues pruned to eliminate duplicates Z: 43 42.753 2.136 0.549 0.949 0.976 0.714 CA 1.410 43 residues pruned to eliminate duplicates Z: 17 19.193 2.022 0.128 0.880 1.000 0.875 CA 1.524 17 residues pruned to eliminate duplicates Z: 6 3.369 1.192 0.648 0.435 1.000 0.800 CA 0.820 Z: 16 19.193 1.943 0.457 0.910 1.000 0.933 CB 1.242 16 residues pruned to eliminate duplicates Z: 17 22.651 1.931 0.576 0.909 1.000 0.500 CB 1.321 17 residues pruned to eliminate duplicates Z: 42 39.382 2.054 0.481 0.933 1.000 0.878 CA 1.411 42 residues pruned to eliminate duplicates Z: 28 26.102 1.920 0.431 0.929 0.963 0.741 CA 1.329 27 residues pruned to eliminate duplicates Z: 42 54.539 2.142 0.834 0.919 0.951 0.463 CB 1.607 42 residues pruned to eliminate duplicates Z: 41 49.504 2.098 0.711 0.943 1.000 0.625 CA 1.512 41 residues pruned to eliminate duplicates Z: 27 30.098 1.973 0.881 0.735 0.962 0.692 CB 1.339 27 residues pruned to eliminate duplicates Z: 11 11.364 2.007 0.017 0.935 1.000 1.000 CB 1.227 11 residues pruned to eliminate duplicates Z: 34 27.317 2.055 0.204 0.944 1.000 0.939 CA 1.330 34 residues pruned to eliminate duplicates Z: 17 35.631 2.076 1.016 0.913 1.000 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 38 52.601 2.094 0.950 0.942 0.919 0.405 CB 1.598 38 residues pruned to eliminate duplicates Z: 17 24.220 2.039 0.645 0.847 1.000 0.688 CB 1.341 17 residues pruned to eliminate duplicates Z: 34 31.260 1.987 0.831 0.736 0.909 0.606 CB 1.331 33 residues pruned to eliminate duplicates Z: 44 63.457 2.128 1.072 0.957 0.953 0.535 CB 1.580 44 residues pruned to eliminate duplicates Z: 42 38.635 2.063 0.440 0.930 1.000 0.902 CA 1.421 42 residues pruned to eliminate duplicates Z: 79 57.468 2.032 0.600 0.850 1.000 0.795 CA 1.482 77 residues pruned to eliminate duplicates Z: 24 40.281 2.002 0.985 0.907 1.000 0.522 CB 1.503 24 residues pruned to eliminate duplicates Z: 18 14.268 1.889 0.429 0.889 0.882 0.471 CB 1.046 18 residues pruned to eliminate duplicates Z: 17 39.003 2.065 1.166 0.904 1.000 0.625 CB 1.553 17 residues pruned to eliminate duplicates Z: 36 59.058 2.139 1.018 0.956 1.000 0.571 CB 1.588 36 residues pruned to eliminate duplicates Z: 43 41.107 2.094 0.519 0.951 1.000 0.857 CA 1.375 42 residues pruned to eliminate duplicates Z: 10 6.978 1.634 0.840 0.496 0.778 0.222 CB 0.998 10 residues pruned to eliminate duplicates Z: 15 29.400 2.075 0.734 0.917 1.000 0.929 CB 1.542 15 residues pruned to eliminate duplicates Z: 16 29.437 2.028 0.892 0.930 0.933 0.733 CB 1.484 16 residues pruned to eliminate duplicates Z: 37 34.478 2.013 0.459 0.912 1.000 0.861 CA 1.386 37 residues pruned to eliminate duplicates Z: 15 14.453 1.915 0.440 0.848 0.857 0.571 CB 1.212 15 residues pruned to eliminate duplicates Z: 10 11.478 1.916 0.254 0.800 1.000 0.556 CA 1.225 10 residues pruned to eliminate duplicates Z: 12 15.906 2.032 0.335 0.867 0.909 0.545 CA 1.423 12 residues pruned to eliminate duplicates Z: 17 19.966 1.920 0.548 0.878 1.000 0.875 CB 1.219 17 residues pruned to eliminate duplicates Z: 18 19.274 1.947 0.374 0.734 1.000 0.706 CA 1.416 18 residues pruned to eliminate duplicates Z: 17 29.674 2.011 0.816 0.918 1.000 0.688 CB 1.433 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 43 39.902 2.144 0.386 0.911 1.000 0.857 CA 1.468 43 residues pruned to eliminate duplicates Z: 78 64.251 2.140 0.669 0.865 0.974 0.818 CB 1.541 78 residues pruned to eliminate duplicates Z: 79 59.819 2.116 0.599 0.843 0.987 0.782 CA 1.510 79 residues pruned to eliminate duplicates Z: 66 48.326 2.047 0.604 0.816 0.969 0.785 CA 1.431 66 residues pruned to eliminate duplicates Z: 21 19.000 1.952 0.477 0.684 0.900 0.800 CB 1.383 21 residues pruned to eliminate duplicates Z: 56 46.965 2.069 0.583 0.851 0.945 0.818 CA 1.513 56 residues pruned to eliminate duplicates Z: 51 48.665 2.111 0.616 0.827 0.960 0.740 CA 1.583 121 residues pruned to eliminate duplicates Z: 42 34.919 2.166 0.321 0.935 0.927 0.756 CA 1.433 42 residues pruned to eliminate duplicates Z: 48 48.408 2.128 0.624 0.858 0.936 0.787 CA 1.607 48 residues pruned to eliminate duplicates Z: 80 61.749 2.115 0.618 0.854 0.987 0.785 CB 1.519 80 residues pruned to eliminate duplicates Z: 79 62.218 2.104 0.699 0.844 0.962 0.795 CA 1.525 79 residues pruned to eliminate duplicates Z: 76 56.485 2.084 0.647 0.833 0.947 0.680 CB 1.507 76 residues pruned to eliminate duplicates Z: 78 66.680 2.137 0.708 0.863 0.974 0.753 CB 1.568 78 residues pruned to eliminate duplicates Z: 62 55.848 2.094 0.787 0.817 0.984 0.541 CB 1.474 62 residues pruned to eliminate duplicates Z: 52 54.511 2.100 0.772 0.854 0.980 0.784 CB 1.545 53 residues pruned to eliminate duplicates Z: 43 46.907 2.138 0.552 0.950 1.000 0.810 CA 1.504 43 residues pruned to eliminate duplicates Z: 80 64.281 2.095 0.771 0.834 0.987 0.620 CB 1.479 80 residues pruned to eliminate duplicates Z: 80 59.307 2.077 0.680 0.830 0.975 0.722 CB 1.474 80 residues pruned to eliminate duplicates Z: 80 62.147 2.096 0.704 0.842 0.975 0.633 CB 1.496 80 residues pruned to eliminate duplicates Z: 51 47.751 2.106 0.699 0.825 0.920 0.660 CA 1.549 51 residues pruned to eliminate duplicates Z: 71 60.487 2.069 0.855 0.820 0.971 0.600 CB 1.469 71 residues pruned to eliminate duplicates Z: 79 71.880 2.106 0.936 0.861 0.974 0.641 CB 1.505 79 residues pruned to eliminate duplicates Z: 52 57.709 2.115 0.886 0.844 0.961 0.667 CB 1.568 52 residues pruned to eliminate duplicates Z: 78 66.241 2.102 0.758 0.857 1.000 0.662 CB 1.505 78 residues pruned to eliminate duplicates Z: 40 33.890 1.975 0.755 0.727 0.923 0.667 CA 1.382 35 residues pruned to eliminate duplicates Z: 41 57.517 2.208 0.790 0.965 0.975 0.650 CA 1.611 41 residues pruned to eliminate duplicates Z: 80 62.553 2.091 0.781 0.841 0.949 0.620 CB 1.485 80 residues pruned to eliminate duplicates Z: 81 65.873 2.105 0.744 0.855 0.988 0.725 CB 1.499 81 residues pruned to eliminate duplicates Z: 80 67.609 2.085 0.895 0.846 0.962 0.582 CB 1.487 80 residues pruned to eliminate duplicates Z: 35 58.030 2.180 1.043 0.934 1.000 0.500 CA 1.558 46 residues pruned to eliminate duplicates Z: 18 27.504 2.127 0.734 0.928 0.941 0.588 CA 1.346 18 residues pruned to eliminate duplicates Z: 79 67.681 2.096 0.893 0.851 0.962 0.551 CB 1.486 79 residues pruned to eliminate duplicates Z: 79 67.653 2.092 0.898 0.849 0.962 0.564 CB 1.487 79 residues pruned to eliminate duplicates Z: 46 63.598 2.119 1.051 0.902 1.000 0.689 CB 1.556 46 residues pruned to eliminate duplicates Z: 46 59.993 2.132 1.052 0.884 0.956 0.556 CB 1.546 46 residues pruned to eliminate duplicates Z: 79 68.787 2.108 0.912 0.854 0.962 0.603 CB 1.484 79 residues pruned to eliminate duplicates Z: 45 52.032 2.068 1.012 0.805 0.932 0.500 CB 1.550 45 residues pruned to eliminate duplicates Z: 48 42.918 1.954 1.064 0.732 0.872 0.447 CB 1.445 48 residues pruned to eliminate duplicates Z: 17 19.621 2.068 0.603 0.818 0.812 0.625 CA 1.381 17 residues pruned to eliminate duplicates Z: 78 73.978 2.139 0.961 0.861 0.987 0.584 CB 1.497 78 residues pruned to eliminate duplicates Z: 79 69.365 2.111 0.964 0.859 0.962 0.526 CB 1.449 78 residues pruned to eliminate duplicates Z: 43 66.430 2.158 1.028 0.967 0.976 0.667 CB 1.635 43 residues pruned to eliminate duplicates Z: 15 29.951 2.128 0.906 0.937 0.929 0.500 CA 1.479 16 residues pruned to eliminate duplicates Z: 16 27.464 2.073 0.559 0.902 1.000 0.733 CA 1.565 16 residues pruned to eliminate duplicates Z: 36 29.707 2.050 0.433 0.744 0.971 0.686 CB 1.415 36 residues pruned to eliminate duplicates Z: 78 51.333 2.020 0.583 0.809 0.948 0.753 CA 1.474 78 residues pruned to eliminate duplicates Z: 34 32.035 2.042 0.606 0.767 0.970 0.727 CB 1.384 34 residues pruned to eliminate duplicates Z: 78 57.597 2.130 0.604 0.828 0.948 0.779 CB 1.526 78 residues pruned to eliminate duplicates Z: 34 30.277 2.048 0.635 0.782 0.909 0.727 CB 1.350 34 residues pruned to eliminate duplicates Z: 35 32.323 2.052 0.638 0.764 0.941 0.647 CB 1.386 35 residues pruned to eliminate duplicates Z: 79 57.022 2.121 0.563 0.829 0.949 0.718 CB 1.545 79 residues pruned to eliminate duplicates Z: 79 65.775 2.145 0.733 0.832 0.974 0.744 CB 1.544 79 residues pruned to eliminate duplicates Z: 32 33.688 2.098 0.618 0.812 0.968 0.677 CB 1.404 32 residues pruned to eliminate duplicates Z: 36 30.040 2.043 0.609 0.745 0.914 0.657 CB 1.357 36 residues pruned to eliminate duplicates Z: 33 32.500 2.057 0.616 0.806 0.969 0.688 CB 1.366 33 residues pruned to eliminate duplicates Z: 36 28.469 2.017 0.621 0.741 0.886 0.657 CB 1.339 36 residues pruned to eliminate duplicates Z: 35 30.889 2.060 0.637 0.776 0.941 0.618 CB 1.308 35 residues pruned to eliminate duplicates Z: 17 29.158 2.062 0.934 0.822 0.938 0.500 CB 1.475 17 residues pruned to eliminate duplicates Z: 12 18.418 1.997 0.533 0.819 1.000 0.545 CB 1.376 Z: 41 38.330 2.105 0.350 0.940 0.975 0.900 CA 1.519 10 residues pruned to eliminate duplicates Z: 12 19.455 1.918 0.642 0.854 1.000 0.545 CA 1.376 12 residues pruned to eliminate duplicates Z: 78 58.202 2.054 0.666 0.836 0.974 0.818 CA 1.490 43 residues pruned to eliminate duplicates Z: 42 45.202 2.086 0.694 0.933 0.951 0.829 CA 1.466 42 residues pruned to eliminate duplicates Z: 41 45.500 2.128 0.610 0.944 0.950 0.800 CA 1.531 41 residues pruned to eliminate duplicates Z: 42 49.906 2.129 0.710 0.919 1.000 0.659 CA 1.509 42 residues pruned to eliminate duplicates Z: 36 37.989 2.076 0.555 0.926 0.971 0.771 CA 1.435 36 residues pruned to eliminate duplicates Z: 44 46.239 2.066 0.645 0.892 1.000 0.721 CA 1.491 44 residues pruned to eliminate duplicates Z: 45 48.227 2.052 0.708 0.891 0.977 0.773 CA 1.526 45 residues pruned to eliminate duplicates Z: 75 64.020 2.072 0.803 0.850 0.973 0.649 CB 1.517 78 residues pruned to eliminate duplicates Z: 40 48.392 2.121 0.713 0.927 0.949 0.667 CA 1.575 40 residues pruned to eliminate duplicates Z: 79 59.844 2.029 0.769 0.820 0.962 0.603 CB 1.487 79 residues pruned to eliminate duplicates Z: 41 49.379 2.131 0.764 0.940 0.925 0.725 CA 1.560 41 residues pruned to eliminate duplicates Z: 79 60.243 2.022 0.722 0.827 0.987 0.705 CB 1.496 79 residues pruned to eliminate duplicates Z: 43 52.983 2.094 0.804 0.927 1.000 0.690 CA 1.516 43 residues pruned to eliminate duplicates Z: 44 50.730 2.104 0.763 0.883 0.953 0.605 CA 1.581 44 residues pruned to eliminate duplicates Z: 46 48.484 2.044 0.781 0.879 0.978 0.644 CA 1.472 46 residues pruned to eliminate duplicates Z: 79 63.655 2.082 0.740 0.870 0.974 0.821 CA 1.490 123 residues pruned to eliminate duplicates Z: 42 49.717 2.080 0.711 0.947 0.976 0.512 CA 1.545 42 residues pruned to eliminate duplicates Z: 46 48.873 2.015 0.820 0.880 0.978 0.600 CA 1.472 46 residues pruned to eliminate duplicates Z: 44 56.193 2.095 0.843 0.919 1.000 0.628 CA 1.564 44 residues pruned to eliminate duplicates Z: 78 65.107 2.041 0.835 0.859 0.987 0.688 CB 1.477 78 residues pruned to eliminate duplicates Z: 41 55.299 2.105 0.847 0.938 0.975 0.500 CB 1.605 41 residues pruned to eliminate duplicates Z: 44 56.904 2.073 0.953 0.905 0.977 0.512 CB 1.561 44 residues pruned to eliminate duplicates Z: 44 61.370 2.076 0.997 0.923 1.000 0.442 CB 1.587 44 residues pruned to eliminate duplicates Z: 42 60.334 2.117 0.942 0.930 1.000 0.439 CB 1.603 42 residues pruned to eliminate duplicates Z: 42 60.394 2.126 0.978 0.918 0.976 0.415 CB 1.622 42 residues pruned to eliminate duplicates Z: 77 65.726 2.055 0.900 0.851 0.987 0.605 CB 1.449 77 residues pruned to eliminate duplicates Z: 40 61.072 2.134 0.982 0.957 0.974 0.359 CB 1.629 40 residues pruned to eliminate duplicates Z: 45 58.462 2.059 0.986 0.895 1.000 0.477 CA 1.545 45 residues pruned to eliminate duplicates Z: 80 62.589 2.017 0.848 0.827 0.987 0.671 CB 1.442 80 residues pruned to eliminate duplicates Z: 80 64.540 2.057 0.843 0.851 0.975 0.608 CA 1.454 80 residues pruned to eliminate duplicates Z: 44 58.992 2.085 0.978 0.908 0.977 0.581 CA 1.586 44 residues pruned to eliminate duplicates Z: 35 47.826 2.049 0.988 0.853 0.941 0.441 CA 1.581 35 residues pruned to eliminate duplicates Z: 46 56.488 2.002 1.022 0.900 0.978 0.467 CB 1.521 46 residues pruned to eliminate duplicates Z: 80 73.794 2.123 0.896 0.883 0.962 0.696 CA 1.550 80 residues pruned to eliminate duplicates Z: 44 56.742 2.063 1.048 0.887 0.977 0.349 CB 1.512 44 residues pruned to eliminate duplicates Z: 43 64.019 2.107 1.095 0.928 1.000 0.286 CB 1.568 43 residues pruned to eliminate duplicates Z: 33 27.705 2.025 0.440 0.782 0.969 0.812 CB 1.352 Z: 17 15.797 1.882 0.615 0.885 0.875 0.750 CB 1.072 14 residues pruned to eliminate duplicates Z: 18 16.282 1.791 0.523 0.822 0.882 0.706 CA 1.241 18 residues pruned to eliminate duplicates Z: 84 59.067 2.079 0.702 0.823 0.952 0.723 CB 1.455 111 residues pruned to eliminate duplicates Z: 20 15.871 1.786 0.551 0.822 0.947 0.789 CB 1.050 20 residues pruned to eliminate duplicates Z: 79 61.328 2.120 0.667 0.834 0.949 0.795 CA 1.552 79 residues pruned to eliminate duplicates Z: 74 61.419 2.091 0.715 0.843 0.973 0.699 CB 1.534 74 residues pruned to eliminate duplicates Z: 36 33.882 2.003 0.743 0.749 0.943 0.686 CB 1.393 36 residues pruned to eliminate duplicates Z: 31 35.702 2.079 0.787 0.767 0.967 0.533 CB 1.432 31 residues pruned to eliminate duplicates Z: 33 37.994 2.095 0.895 0.796 0.969 0.375 CB 1.348 33 residues pruned to eliminate duplicates Z: 19 17.783 1.926 0.521 0.863 0.944 0.500 CB 1.112 19 residues pruned to eliminate duplicates Z: 37 31.829 1.976 0.776 0.735 0.944 0.472 CB 1.297 37 residues pruned to eliminate duplicates Z: 78 72.587 2.142 0.806 0.860 1.000 0.753 CB 1.573 78 residues pruned to eliminate duplicates Z: 18 21.275 1.878 0.720 0.890 1.000 0.824 CB 1.149 18 residues pruned to eliminate duplicates Z: 17 17.973 1.927 0.329 0.913 1.000 0.938 CA 1.242 Z: 18 12.226 1.859 0.001 0.884 1.000 0.882 CB 1.151 18 residues pruned to eliminate duplicates Z: 78 53.805 2.031 0.558 0.848 0.974 0.805 CA 1.476 78 residues pruned to eliminate duplicates Z: 35 38.479 1.991 0.849 0.776 1.000 0.735 CB 1.404 17 residues pruned to eliminate duplicates Z: 18 19.865 1.905 0.505 0.900 1.000 0.706 CB 1.201 18 residues pruned to eliminate duplicates Z: 36 33.609 1.942 0.826 0.756 0.971 0.600 CB 1.313 36 residues pruned to eliminate duplicates Z: 35 35.788 1.979 0.828 0.774 0.971 0.735 CB 1.372 35 residues pruned to eliminate duplicates Z: 34 35.016 1.939 0.953 0.794 0.970 0.545 CB 1.283 34 residues pruned to eliminate duplicates Z: 79 61.378 2.020 0.770 0.828 0.987 0.628 CB 1.483 114 residues pruned to eliminate duplicates Z: 34 36.921 2.008 0.924 0.786 0.970 0.576 CB 1.334 Z: 18 21.842 1.899 0.650 0.928 1.000 0.412 CB 1.185 17 residues pruned to eliminate duplicates Z: 17 19.797 1.945 0.575 0.917 0.938 0.438 CB 1.216 17 residues pruned to eliminate duplicates Z: 33 38.962 2.022 0.920 0.803 1.000 0.500 CB 1.362 33 residues pruned to eliminate duplicates Z: 34 35.742 2.002 0.865 0.784 0.939 0.545 CB 1.381 34 residues pruned to eliminate duplicates Z: 76 62.244 2.076 0.654 0.880 0.987 0.680 CB 1.537 111 residues pruned to eliminate duplicates Z: 79 55.639 2.034 0.570 0.849 0.987 0.756 CA 1.481 79 residues pruned to eliminate duplicates Z: 79 56.809 2.031 0.672 0.847 0.949 0.705 CB 1.483 79 residues pruned to eliminate duplicates Z: 80 59.845 2.069 0.650 0.849 0.962 0.785 CB 1.519 80 residues pruned to eliminate duplicates Z: 35 29.183 1.928 0.558 0.792 0.912 0.794 CB 1.414 Z: 17 22.733 1.967 0.343 0.926 1.000 1.000 CA 1.509 17 residues pruned to eliminate duplicates Z: 33 30.824 2.024 0.551 0.839 0.938 0.781 CB 1.383 35 residues pruned to eliminate duplicates Z: 18 28.092 1.910 0.862 0.901 1.000 0.647 CB 1.367 17 residues pruned to eliminate duplicates Z: 17 24.398 1.985 0.740 0.911 0.875 0.500 CB 1.431 17 residues pruned to eliminate duplicates Z: 37 28.293 1.944 0.561 0.742 0.944 0.694 CB 1.325 37 residues pruned to eliminate duplicates Z: 36 33.998 1.974 0.726 0.744 0.971 0.686 CB 1.395 34 residues pruned to eliminate duplicates Z: 16 32.076 2.081 0.899 0.924 1.000 0.733 CB 1.472 16 residues pruned to eliminate duplicates Z: 34 35.877 2.002 0.800 0.783 0.970 0.667 CB 1.394 36 residues pruned to eliminate duplicates Z: 15 29.815 2.115 0.874 0.917 0.929 0.643 CB 1.528 15 residues pruned to eliminate duplicates Z: 78 54.652 2.039 0.627 0.845 0.961 0.805 CA 1.452 112 residues pruned to eliminate duplicates Z: 28 35.582 2.053 0.829 0.793 1.000 0.667 CB 1.411 Z: 16 29.368 2.044 0.825 0.895 0.933 0.533 CB 1.562 16 residues pruned to eliminate duplicates Z: 17 28.969 1.982 0.819 0.922 1.000 0.812 CB 1.413 17 residues pruned to eliminate duplicates Z: 16 33.011 2.080 1.105 0.868 1.000 0.667 CB 1.423 16 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 86 B: 28 CC for partial structure against native data = 36.81 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.385, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.435, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.495, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.494, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.498, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.500, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.504, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.506, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.509, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.511, Connect. = 0.783 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 925 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 44 44.152 2.173 0.387 0.941 1.000 0.884 CA 1.549 B: 17 34.891 2.156 1.062 0.847 1.000 0.625 CB 1.457 C: 44 40.200 2.148 0.433 0.924 0.953 0.860 CA 1.467 44 residues pruned to eliminate duplicates D: 44 53.005 2.149 0.896 0.942 0.860 0.442 CB 1.598 43 residues pruned to eliminate duplicates E: 42 62.118 2.255 0.940 0.950 0.902 0.634 CB 1.695 45 residues pruned to eliminate duplicates F: 23 29.763 2.206 0.323 0.896 1.000 0.909 CA 1.556 22 residues pruned to eliminate duplicates G: 30 61.614 2.256 1.105 0.966 1.000 0.552 CA 1.644 31 residues pruned to eliminate duplicates H: 16 30.304 2.226 0.545 0.936 0.933 0.600 CA 1.698 16 residues pruned to eliminate duplicates I: 43 49.406 2.189 0.561 0.936 0.976 0.786 CA 1.591 43 residues pruned to eliminate duplicates J: 17 29.786 2.046 0.812 0.930 1.000 0.688 CB 1.404 K: 42 49.919 2.248 0.534 0.953 0.951 0.732 CA 1.635 42 residues pruned to eliminate duplicates L: 15 29.226 2.213 0.703 0.920 0.857 0.714 CA 1.703 15 residues pruned to eliminate duplicates M: 42 53.958 2.237 0.641 0.962 1.000 0.805 CA 1.571 43 residues pruned to eliminate duplicates N: 44 64.181 2.186 0.978 0.941 0.953 0.395 CB 1.647 43 residues pruned to eliminate duplicates O: 15 26.137 2.258 0.340 0.911 1.000 0.857 CB 1.636 15 residues pruned to eliminate duplicates P: 32 41.356 2.271 0.406 0.957 1.000 0.968 CA 1.597 32 residues pruned to eliminate duplicates Q: 22 35.100 2.145 0.692 0.937 0.905 0.667 CA 1.623 22 residues pruned to eliminate duplicates R: 45 41.448 2.121 0.446 0.927 1.000 0.886 CA 1.428 43 residues pruned to eliminate duplicates S: 42 69.084 2.261 0.944 0.959 0.976 0.634 CA 1.724 42 residues pruned to eliminate duplicates T: 44 52.114 2.175 0.670 0.928 1.000 0.767 CA 1.533 44 residues pruned to eliminate duplicates U: 44 38.805 2.153 0.350 0.925 0.977 0.907 CA 1.463 44 residues pruned to eliminate duplicates V: 17 25.001 2.119 0.527 0.825 1.000 0.688 CB 1.459 17 residues pruned to eliminate duplicates W: 43 50.918 2.231 0.587 0.943 0.976 0.905 CA 1.576 44 residues pruned to eliminate duplicates X: 18 25.668 1.974 0.721 0.885 0.941 0.824 CB 1.407 18 residues pruned to eliminate duplicates Y: 44 66.343 2.194 0.955 0.945 0.977 0.581 CA 1.671 44 residues pruned to eliminate duplicates Z: 17 26.235 2.124 0.606 0.832 0.938 0.625 CB 1.541 17 residues pruned to eliminate duplicates Z: 45 64.706 2.145 1.066 0.905 0.977 0.705 CB 1.603 45 residues pruned to eliminate duplicates Z: 40 38.754 1.920 0.723 0.948 0.949 0.487 CB 1.366 Z: 17 31.743 2.124 0.920 0.848 1.000 0.500 CB 1.444 17 residues pruned to eliminate duplicates Z: 42 69.349 2.235 1.033 0.935 0.976 0.585 CB 1.702 43 residues pruned to eliminate duplicates Z: 38 45.006 1.946 0.800 0.949 1.000 0.541 CB 1.458 40 residues pruned to eliminate duplicates Z: 17 29.925 2.024 0.884 0.912 0.938 0.500 CB 1.482 16 residues pruned to eliminate duplicates Z: 18 24.238 1.992 0.558 0.882 0.941 0.765 CB 1.457 18 residues pruned to eliminate duplicates Z: 17 20.889 1.989 0.249 0.924 1.000 0.812 CB 1.475 17 residues pruned to eliminate duplicates Z: 41 68.478 2.274 0.911 0.969 0.975 0.650 CB 1.739 41 residues pruned to eliminate duplicates Z: 44 70.992 2.204 1.037 0.943 1.000 0.605 CA 1.671 43 residues pruned to eliminate duplicates Z: 30 46.221 2.166 0.852 0.937 0.931 0.759 CB 1.599 30 residues pruned to eliminate duplicates Z: 84 63.967 2.145 0.644 0.814 0.976 0.699 CA 1.553 104 residues pruned to eliminate duplicates Z: 16 30.704 2.217 0.670 0.891 1.000 1.000 CB 1.539 16 residues pruned to eliminate duplicates Z: 17 33.064 2.174 0.833 0.866 1.000 0.562 CB 1.518 17 residues pruned to eliminate duplicates Z: 27 36.965 2.166 0.598 0.901 1.000 0.731 CA 1.494 27 residues pruned to eliminate duplicates Z: 17 25.375 2.008 0.421 0.915 1.000 0.812 CB 1.571 17 residues pruned to eliminate duplicates Z: 17 16.460 1.953 0.653 0.853 0.875 0.375 CB 1.076 17 residues pruned to eliminate duplicates Z: 19 21.641 2.070 0.225 0.924 1.000 0.889 CA 1.413 19 residues pruned to eliminate duplicates Z: 18 26.835 1.997 0.772 0.903 0.941 0.765 CB 1.393 18 residues pruned to eliminate duplicates Z: 18 24.777 1.930 0.782 0.919 1.000 0.412 CB 1.231 Z: 17 28.247 2.022 0.673 0.899 1.000 0.688 CB 1.492 17 residues pruned to eliminate duplicates Z: 29 42.236 2.202 0.626 0.956 1.000 0.786 CA 1.531 29 residues pruned to eliminate duplicates Z: 22 29.626 1.870 0.909 0.896 0.905 0.333 CB 1.434 Z: 29 25.849 1.884 0.443 0.942 0.964 0.607 CA 1.292 27 residues pruned to eliminate duplicates Z: 43 42.318 2.177 0.429 0.933 1.000 0.881 CA 1.465 43 residues pruned to eliminate duplicates Z: 41 44.815 1.948 0.851 0.945 0.975 0.425 CB 1.395 42 residues pruned to eliminate duplicates Z: 43 54.650 2.216 0.848 0.932 0.905 0.738 CA 1.590 43 residues pruned to eliminate duplicates Z: 17 23.645 2.103 0.515 0.864 1.000 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 41 53.409 2.257 0.573 0.966 1.000 0.825 CA 1.622 41 residues pruned to eliminate duplicates Z: 17 27.700 2.155 0.517 0.854 1.000 0.750 CB 1.565 17 residues pruned to eliminate duplicates Z: 17 35.274 2.149 0.950 0.874 1.000 0.688 CB 1.531 17 residues pruned to eliminate duplicates Z: 17 37.088 2.156 1.024 0.900 1.000 0.812 CB 1.517 17 residues pruned to eliminate duplicates Z: 44 69.739 2.188 1.169 0.941 0.953 0.326 CB 1.631 44 residues pruned to eliminate duplicates Z: 80 66.485 2.159 0.703 0.826 0.975 0.772 CA 1.574 80 residues pruned to eliminate duplicates Z: 44 50.383 2.160 0.675 0.939 0.977 0.721 CA 1.511 44 residues pruned to eliminate duplicates Z: 17 24.765 2.139 0.463 0.847 1.000 0.812 CB 1.469 17 residues pruned to eliminate duplicates Z: 43 48.535 2.157 0.636 0.940 1.000 0.929 CA 1.474 43 residues pruned to eliminate duplicates Z: 40 68.180 2.264 1.048 0.962 0.949 0.462 CB 1.698 40 residues pruned to eliminate duplicates Z: 33 32.319 1.933 0.519 0.950 1.000 0.719 CA 1.343 33 residues pruned to eliminate duplicates Z: 16 19.568 1.865 0.638 0.802 1.000 0.733 CB 1.270 Z: 17 29.616 2.104 0.695 0.868 1.000 0.688 CB 1.517 17 residues pruned to eliminate duplicates Z: 19 19.112 1.964 0.470 0.884 0.944 0.500 CB 1.194 19 residues pruned to eliminate duplicates Z: 17 13.578 1.912 0.569 0.801 0.750 0.500 CB 1.159 17 residues pruned to eliminate duplicates Z: 17 27.302 2.139 0.524 0.863 1.000 0.938 CB 1.536 17 residues pruned to eliminate duplicates Z: 44 55.815 2.186 0.724 0.935 0.977 0.605 CA 1.611 44 residues pruned to eliminate duplicates Z: 16 16.381 1.884 0.316 0.925 1.000 0.933 CA 1.197 16 residues pruned to eliminate duplicates Z: 39 38.545 2.072 0.777 0.755 0.947 0.658 CB 1.427 39 residues pruned to eliminate duplicates Z: 42 34.827 2.189 0.237 0.935 0.976 0.854 CA 1.434 42 residues pruned to eliminate duplicates Z: 19 18.781 1.883 0.551 0.838 1.000 0.722 CB 1.133 19 residues pruned to eliminate duplicates Z: 13 19.942 1.962 0.662 0.923 1.000 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 18 19.945 1.919 0.296 0.924 0.941 0.882 CB 1.451 18 residues pruned to eliminate duplicates Z: 41 43.629 1.888 0.913 0.938 0.975 0.475 CB 1.362 42 residues pruned to eliminate duplicates Z: 42 30.699 1.880 0.409 0.917 0.976 0.780 CA 1.309 41 residues pruned to eliminate duplicates Z: 41 31.345 1.911 0.445 0.940 0.925 0.725 CA 1.348 41 residues pruned to eliminate duplicates Z: 20 21.332 1.888 0.482 0.867 1.000 0.789 CA 1.279 20 residues pruned to eliminate duplicates Z: 25 25.678 1.851 0.522 0.905 1.000 0.833 CB 1.324 24 residues pruned to eliminate duplicates Z: 31 50.280 2.283 0.773 0.944 0.967 0.867 CB 1.625 31 residues pruned to eliminate duplicates Z: 15 26.611 2.016 0.988 0.906 0.929 0.571 CB 1.359 15 residues pruned to eliminate duplicates Z: 19 19.878 1.861 0.597 0.824 0.944 0.556 CB 1.261 19 residues pruned to eliminate duplicates Z: 37 26.652 1.872 0.272 0.940 0.972 0.722 CA 1.332 37 residues pruned to eliminate duplicates Z: 16 30.074 2.103 0.634 0.933 1.000 0.800 CB 1.577 17 residues pruned to eliminate duplicates Z: 18 17.576 1.896 0.528 0.870 1.000 0.412 CB 1.074 18 residues pruned to eliminate duplicates Z: 32 27.436 1.892 0.462 0.930 0.935 0.806 CA 1.332 32 residues pruned to eliminate duplicates Z: 22 27.917 1.903 0.756 0.943 0.952 0.619 CB 1.327 22 residues pruned to eliminate duplicates Z: 41 54.816 2.243 0.626 0.953 1.000 0.750 CA 1.636 41 residues pruned to eliminate duplicates Z: 39 34.532 1.909 0.558 0.925 0.947 0.737 CA 1.395 39 residues pruned to eliminate duplicates Z: 41 38.697 1.934 0.596 0.943 0.975 0.750 CA 1.409 41 residues pruned to eliminate duplicates Z: 14 22.843 1.967 0.762 0.888 0.923 0.615 CA 1.427 14 residues pruned to eliminate duplicates Z: 18 23.428 1.957 0.364 0.920 1.000 0.882 CB 1.499 18 residues pruned to eliminate duplicates Z: 37 36.619 1.928 0.629 0.943 0.972 0.722 CA 1.385 37 residues pruned to eliminate duplicates Z: 41 58.865 2.193 0.910 0.950 0.950 0.600 CB 1.613 41 residues pruned to eliminate duplicates Z: 41 36.309 1.915 0.583 0.932 0.950 0.650 CA 1.393 42 residues pruned to eliminate duplicates Z: 19 16.419 1.918 0.260 0.882 0.944 0.778 CB 1.226 19 residues pruned to eliminate duplicates Z: 41 50.828 2.277 0.487 0.955 0.975 0.850 CA 1.673 41 residues pruned to eliminate duplicates Z: 14 18.716 1.967 0.485 0.935 1.000 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 14 19.365 1.822 0.576 0.856 1.000 0.846 CB 1.379 14 residues pruned to eliminate duplicates Z: 42 55.327 2.241 0.660 0.950 0.976 0.732 CA 1.643 42 residues pruned to eliminate duplicates Z: 41 36.245 2.217 0.193 0.925 1.000 0.850 CA 1.520 41 residues pruned to eliminate duplicates Z: 13 21.899 1.955 0.910 0.916 1.000 0.667 CB 1.195 13 residues pruned to eliminate duplicates Z: 41 35.480 1.924 0.445 0.941 1.000 0.875 CA 1.400 41 residues pruned to eliminate duplicates Z: 16 22.682 2.046 0.548 0.886 1.000 0.867 CA 1.334 16 residues pruned to eliminate duplicates Z: 40 41.952 1.934 0.892 0.952 0.949 0.436 CB 1.333 40 residues pruned to eliminate duplicates Z: 40 37.441 1.940 0.612 0.946 1.000 0.615 CA 1.326 41 residues pruned to eliminate duplicates Z: 42 58.641 2.235 0.757 0.949 0.976 0.561 CA 1.650 42 residues pruned to eliminate duplicates Z: 19 18.644 1.871 0.377 0.890 0.944 0.778 CB 1.300 19 residues pruned to eliminate duplicates Z: 42 40.357 1.907 0.714 0.927 0.976 0.683 CA 1.386 42 residues pruned to eliminate duplicates Z: 17 15.075 1.877 0.540 0.884 0.875 0.500 CB 1.077 17 residues pruned to eliminate duplicates Z: 37 29.133 1.899 0.378 0.925 0.972 0.778 CA 1.339 37 residues pruned to eliminate duplicates Z: 17 20.923 2.001 0.306 0.919 0.938 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 41 68.077 2.244 0.998 0.957 0.975 0.550 CB 1.690 41 residues pruned to eliminate duplicates Z: 41 39.129 1.916 0.710 0.928 0.950 0.700 CA 1.393 40 residues pruned to eliminate duplicates Z: 18 18.233 1.953 0.530 0.851 0.941 0.706 CB 1.164 18 residues pruned to eliminate duplicates Z: 40 35.354 1.941 0.530 0.917 0.974 0.744 CA 1.382 40 residues pruned to eliminate duplicates Z: 41 33.052 1.935 0.410 0.928 0.975 0.850 CA 1.377 41 residues pruned to eliminate duplicates Z: 17 21.683 2.122 0.187 0.883 1.000 0.938 CA 1.556 17 residues pruned to eliminate duplicates Z: 43 40.802 1.853 0.877 0.921 0.952 0.524 CB 1.337 43 residues pruned to eliminate duplicates Z: 16 14.666 1.950 0.297 0.845 0.933 0.533 CB 1.193 16 residues pruned to eliminate duplicates Z: 36 23.678 1.833 0.338 0.928 0.971 0.771 CA 1.177 36 residues pruned to eliminate duplicates Z: 16 14.886 1.865 0.309 0.836 1.000 0.667 CB 1.178 16 residues pruned to eliminate duplicates Z: 17 27.590 1.996 0.655 0.894 1.000 0.688 CB 1.498 17 residues pruned to eliminate duplicates Z: 42 67.827 2.249 1.012 0.964 0.951 0.488 CB 1.681 42 residues pruned to eliminate duplicates Z: 38 44.120 1.925 0.847 0.958 0.973 0.568 CA 1.438 38 residues pruned to eliminate duplicates Z: 13 16.191 1.969 0.287 0.832 1.000 0.750 CB 1.385 13 residues pruned to eliminate duplicates Z: 31 36.017 1.941 0.827 0.928 0.933 0.367 CA 1.391 31 residues pruned to eliminate duplicates Z: 18 15.175 1.902 0.514 0.849 0.824 0.647 CB 1.150 18 residues pruned to eliminate duplicates Z: 41 41.559 1.940 0.808 0.928 0.925 0.550 CB 1.419 41 residues pruned to eliminate duplicates Z: 15 20.665 1.911 0.600 0.917 1.000 0.857 CA 1.274 16 residues pruned to eliminate duplicates Z: 41 38.424 1.923 0.638 0.932 0.975 0.625 CA 1.381 41 residues pruned to eliminate duplicates Z: 13 14.512 1.984 0.180 0.932 1.000 0.833 CB 1.249 13 residues pruned to eliminate duplicates Z: 37 37.399 1.939 0.664 0.934 0.944 0.750 CA 1.426 37 residues pruned to eliminate duplicates Z: 9 12.230 1.785 0.508 0.908 1.000 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 17 25.232 1.942 0.511 0.927 1.000 0.875 CA 1.506 17 residues pruned to eliminate duplicates Z: 42 39.223 1.898 0.669 0.911 0.976 0.585 CA 1.405 41 residues pruned to eliminate duplicates Z: 28 21.456 1.871 0.475 0.902 0.852 0.519 CB 1.253 28 residues pruned to eliminate duplicates Z: 16 21.374 1.853 0.774 0.918 0.933 0.600 CA 1.269 16 residues pruned to eliminate duplicates Z: 44 70.746 2.178 1.136 0.950 1.000 0.535 CB 1.599 44 residues pruned to eliminate duplicates Z: 28 24.211 1.910 0.279 0.949 1.000 0.852 CA 1.316 28 residues pruned to eliminate duplicates Z: 23 28.583 1.861 0.816 0.941 1.000 0.682 CB 1.252 23 residues pruned to eliminate duplicates Z: 15 21.287 2.233 0.086 0.945 1.000 1.000 CB 1.624 15 residues pruned to eliminate duplicates Z: 15 16.343 1.951 0.523 0.851 1.000 0.571 CB 1.088 15 residues pruned to eliminate duplicates Z: 6 8.052 1.661 0.297 0.783 1.000 0.400 CB 1.302 6 residues pruned to eliminate duplicates Z: 7 5.096 1.576 0.050 0.734 1.000 0.833 CB 1.020 7 residues pruned to eliminate duplicates Z: 59 47.111 2.165 0.457 0.808 0.966 0.828 CA 1.554 59 residues pruned to eliminate duplicates Z: 40 38.458 1.921 0.633 0.934 0.974 0.821 CA 1.406 40 residues pruned to eliminate duplicates Z: 31 55.242 2.202 1.024 0.939 0.967 0.433 CB 1.627 31 residues pruned to eliminate duplicates Z: 17 22.828 1.991 0.618 0.890 0.938 0.688 CB 1.359 17 residues pruned to eliminate duplicates Z: 15 15.230 1.967 0.475 0.866 0.929 0.714 CB 1.106 15 residues pruned to eliminate duplicates Z: 19 21.404 1.936 0.484 0.877 1.000 0.667 CB 1.275 19 residues pruned to eliminate duplicates Z: 18 19.155 1.928 0.232 0.884 0.941 0.824 CB 1.502 18 residues pruned to eliminate duplicates Z: 19 19.041 1.948 0.405 0.887 1.000 0.500 CB 1.183 19 residues pruned to eliminate duplicates Z: 15 17.888 1.893 0.469 0.928 1.000 0.857 CA 1.204 15 residues pruned to eliminate duplicates Z: 19 19.475 1.917 0.458 0.830 1.000 0.556 CB 1.235 19 residues pruned to eliminate duplicates Z: 41 43.779 1.931 0.896 0.932 0.975 0.525 CB 1.354 41 residues pruned to eliminate duplicates Z: 19 16.399 1.923 0.457 0.827 0.889 0.611 CB 1.170 19 residues pruned to eliminate duplicates Z: 17 21.041 1.990 0.260 0.922 1.000 0.750 CB 1.475 17 residues pruned to eliminate duplicates Z: 12 12.997 1.786 0.584 0.893 0.909 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 15 19.677 1.917 0.619 0.896 0.929 0.643 CA 1.307 15 residues pruned to eliminate duplicates Z: 12 17.728 1.945 0.507 0.927 1.000 0.818 CA 1.278 12 residues pruned to eliminate duplicates Z: 19 22.210 1.933 0.580 0.875 0.944 0.556 CB 1.320 19 residues pruned to eliminate duplicates Z: 42 30.908 1.862 0.483 0.923 0.951 0.829 CA 1.292 42 residues pruned to eliminate duplicates Z: 41 29.719 1.924 0.325 0.921 0.975 0.825 CA 1.331 41 residues pruned to eliminate duplicates Z: 43 29.140 1.813 0.491 0.913 0.929 0.714 CA 1.268 43 residues pruned to eliminate duplicates Z: 17 18.633 1.939 0.499 0.889 0.938 0.812 CB 1.230 17 residues pruned to eliminate duplicates Z: 39 42.937 1.920 0.865 0.939 0.947 0.368 CB 1.427 39 residues pruned to eliminate duplicates Z: 7 13.997 2.002 0.556 0.855 1.000 0.333 CB 1.354 7 residues pruned to eliminate duplicates Z: 18 16.352 1.928 0.310 0.860 0.941 0.824 CB 1.226 18 residues pruned to eliminate duplicates Z: 19 18.625 1.841 0.474 0.858 1.000 0.556 CB 1.191 19 residues pruned to eliminate duplicates Z: 43 41.233 2.116 0.457 0.931 1.000 0.738 CA 1.442 43 residues pruned to eliminate duplicates Z: 9 2.735 1.312 0.317 0.264 0.875 0.250 C 0.837 Z: 28 17.633 1.858 0.075 0.941 1.000 0.889 CA 1.179 28 residues pruned to eliminate duplicates Z: 31 46.289 2.221 0.752 0.879 1.000 0.833 CA 1.574 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 53 41.062 2.130 0.513 0.744 0.923 0.712 CB 1.539 53 residues pruned to eliminate duplicates Z: 84 50.886 2.124 0.431 0.795 0.940 0.795 CA 1.510 84 residues pruned to eliminate duplicates Z: 83 62.312 2.160 0.642 0.809 0.939 0.805 CA 1.578 83 residues pruned to eliminate duplicates Z: 85 61.727 2.138 0.640 0.782 0.952 0.726 CA 1.572 85 residues pruned to eliminate duplicates Z: 79 62.455 2.180 0.555 0.832 0.974 0.756 CA 1.608 79 residues pruned to eliminate duplicates Z: 86 58.723 2.128 0.549 0.793 0.953 0.765 CB 1.568 86 residues pruned to eliminate duplicates Z: 86 59.156 2.136 0.606 0.795 0.929 0.741 CA 1.554 86 residues pruned to eliminate duplicates Z: 80 62.996 2.179 0.601 0.824 0.962 0.759 CA 1.595 80 residues pruned to eliminate duplicates Z: 75 58.679 2.181 0.524 0.830 0.973 0.797 CB 1.586 75 residues pruned to eliminate duplicates Z: 80 63.233 2.181 0.591 0.832 0.962 0.671 CB 1.600 80 residues pruned to eliminate duplicates Z: 87 60.459 2.126 0.626 0.793 0.953 0.709 CA 1.530 87 residues pruned to eliminate duplicates Z: 48 41.044 2.096 0.617 0.787 0.936 0.681 CB 1.467 48 residues pruned to eliminate duplicates Z: 86 59.502 2.116 0.615 0.794 0.953 0.788 CA 1.531 86 residues pruned to eliminate duplicates Z: 86 59.996 2.148 0.600 0.805 0.929 0.776 CA 1.561 86 residues pruned to eliminate duplicates Z: 56 53.275 2.133 0.740 0.796 0.982 0.709 CB 1.520 56 residues pruned to eliminate duplicates Z: 84 60.268 2.155 0.564 0.802 0.964 0.735 CA 1.564 84 residues pruned to eliminate duplicates Z: 66 56.814 2.183 0.659 0.783 0.969 0.769 CB 1.564 66 residues pruned to eliminate duplicates Z: 65 59.459 2.198 0.686 0.800 0.969 0.781 CB 1.592 65 residues pruned to eliminate duplicates Z: 85 63.055 2.148 0.613 0.813 0.964 0.738 CA 1.569 85 residues pruned to eliminate duplicates Z: 67 61.729 2.176 0.703 0.836 0.985 0.712 CB 1.558 67 residues pruned to eliminate duplicates Z: 75 59.006 2.175 0.595 0.816 0.959 0.784 CA 1.566 75 residues pruned to eliminate duplicates Z: 86 62.770 2.140 0.626 0.797 0.953 0.718 CB 1.583 86 residues pruned to eliminate duplicates Z: 66 56.066 2.163 0.695 0.799 0.938 0.785 CB 1.556 66 residues pruned to eliminate duplicates Z: 85 59.096 2.151 0.531 0.799 0.952 0.702 CB 1.583 85 residues pruned to eliminate duplicates Z: 88 57.032 2.111 0.534 0.784 0.931 0.701 CB 1.579 88 residues pruned to eliminate duplicates Z: 82 57.976 2.155 0.547 0.810 0.951 0.802 CA 1.552 82 residues pruned to eliminate duplicates Z: 82 56.838 2.141 0.490 0.812 0.975 0.753 CA 1.547 82 residues pruned to eliminate duplicates Z: 83 61.696 2.161 0.595 0.817 0.963 0.744 CB 1.558 83 residues pruned to eliminate duplicates Z: 77 58.756 2.178 0.605 0.794 0.934 0.750 CA 1.595 77 residues pruned to eliminate duplicates Z: 86 58.486 2.147 0.534 0.799 0.941 0.765 CA 1.575 86 residues pruned to eliminate duplicates Z: 80 62.476 2.134 0.641 0.825 0.975 0.772 CA 1.553 80 residues pruned to eliminate duplicates Z: 68 64.912 2.174 0.793 0.832 0.985 0.687 CB 1.551 68 residues pruned to eliminate duplicates Z: 85 67.091 2.163 0.684 0.821 0.964 0.762 CA 1.578 85 residues pruned to eliminate duplicates Z: 78 69.283 2.198 0.738 0.844 0.961 0.766 CA 1.600 78 residues pruned to eliminate duplicates Z: 56 55.986 2.142 0.754 0.815 0.982 0.673 CB 1.557 56 residues pruned to eliminate duplicates Z: 78 70.798 2.197 0.680 0.862 0.987 0.779 CB 1.626 78 residues pruned to eliminate duplicates Z: 47 48.319 2.149 0.764 0.797 0.978 0.630 CB 1.482 47 residues pruned to eliminate duplicates Z: 86 60.754 2.118 0.647 0.795 0.965 0.753 CA 1.511 86 residues pruned to eliminate duplicates Z: 50 45.384 2.184 0.512 0.820 0.939 0.796 CA 1.585 50 residues pruned to eliminate duplicates Z: 81 66.287 2.161 0.741 0.822 0.963 0.713 CA 1.549 81 residues pruned to eliminate duplicates Z: 85 66.965 2.157 0.701 0.817 0.964 0.774 CA 1.568 85 residues pruned to eliminate duplicates Z: 84 62.170 2.150 0.633 0.795 0.952 0.747 CA 1.577 84 residues pruned to eliminate duplicates Z: 83 61.038 2.143 0.614 0.802 0.976 0.732 CA 1.534 83 residues pruned to eliminate duplicates Z: 86 62.396 2.148 0.572 0.822 0.965 0.812 CA 1.571 86 residues pruned to eliminate duplicates Z: 86 63.680 2.143 0.640 0.807 0.953 0.741 CA 1.577 86 residues pruned to eliminate duplicates Z: 57 46.786 2.136 0.531 0.800 0.964 0.821 CA 1.525 57 residues pruned to eliminate duplicates Z: 85 62.945 2.149 0.609 0.813 0.976 0.762 CA 1.549 85 residues pruned to eliminate duplicates Z: 72 66.651 2.189 0.732 0.854 0.972 0.690 CB 1.586 72 residues pruned to eliminate duplicates Z: 67 59.311 2.150 0.729 0.791 0.985 0.682 CB 1.545 67 residues pruned to eliminate duplicates Z: 64 67.440 2.191 0.850 0.843 1.000 0.587 CB 1.561 64 residues pruned to eliminate duplicates Z: 65 64.264 2.176 0.833 0.813 0.984 0.719 CB 1.559 65 residues pruned to eliminate duplicates Z: 57 50.333 2.130 0.562 0.774 0.964 0.821 CB 1.646 69 residues pruned to eliminate duplicates Z: 42 51.625 2.264 0.547 0.959 0.976 0.902 CA 1.617 17 residues pruned to eliminate duplicates Z: 42 48.636 2.212 0.647 0.931 0.951 0.707 CA 1.532 42 residues pruned to eliminate duplicates Z: 87 64.630 2.104 0.726 0.805 0.965 0.698 CA 1.523 79 residues pruned to eliminate duplicates Z: 41 54.342 2.225 0.713 0.944 0.975 0.725 CA 1.601 41 residues pruned to eliminate duplicates Z: 83 66.256 2.124 0.809 0.796 0.939 0.610 CA 1.564 83 residues pruned to eliminate duplicates Z: 80 68.198 2.168 0.762 0.832 0.949 0.658 CB 1.589 86 residues pruned to eliminate duplicates Z: 41 61.289 2.270 0.803 0.956 0.975 0.700 CA 1.668 44 residues pruned to eliminate duplicates Z: 43 54.184 2.209 0.708 0.941 0.952 0.619 CA 1.615 43 residues pruned to eliminate duplicates Z: 47 32.111 2.045 0.575 0.693 0.913 0.674 CA 1.349 16 residues pruned to eliminate duplicates Z: 44 55.292 2.171 0.689 0.955 0.977 0.628 CA 1.619 44 residues pruned to eliminate duplicates Z: 85 69.839 2.125 0.787 0.821 0.976 0.583 CA 1.557 85 residues pruned to eliminate duplicates Z: 84 70.149 2.148 0.807 0.814 0.964 0.590 CB 1.566 84 residues pruned to eliminate duplicates Z: 44 37.307 2.039 0.772 0.667 0.930 0.535 CA 1.451 44 residues pruned to eliminate duplicates Z: 82 71.400 2.152 0.868 0.825 0.951 0.494 CB 1.567 82 residues pruned to eliminate duplicates Z: 81 70.333 2.149 0.818 0.828 0.975 0.512 CB 1.555 81 residues pruned to eliminate duplicates Z: 43 35.589 2.012 0.717 0.725 0.905 0.643 CA 1.434 42 residues pruned to eliminate duplicates Z: 44 66.437 2.176 0.942 0.949 1.000 0.535 CA 1.654 44 residues pruned to eliminate duplicates Z: 86 73.431 2.144 0.875 0.811 0.976 0.576 CB 1.547 86 residues pruned to eliminate duplicates Z: 82 71.307 2.141 0.909 0.815 0.951 0.556 CB 1.551 82 residues pruned to eliminate duplicates Z: 83 72.734 2.144 0.935 0.812 0.951 0.634 CB 1.552 83 residues pruned to eliminate duplicates Z: 79 69.593 2.138 0.885 0.795 0.962 0.603 CB 1.571 79 residues pruned to eliminate duplicates Z: 87 69.707 2.120 0.889 0.795 0.942 0.535 CB 1.539 87 residues pruned to eliminate duplicates Z: 83 75.046 2.154 0.933 0.814 0.951 0.537 CB 1.593 83 residues pruned to eliminate duplicates Z: 67 64.618 2.100 0.979 0.824 0.955 0.545 CB 1.514 67 residues pruned to eliminate duplicates Z: 86 72.906 2.126 0.880 0.812 0.965 0.612 CB 1.563 86 residues pruned to eliminate duplicates Z: 41 31.319 2.025 0.578 0.718 0.900 0.700 CA 1.414 33 residues pruned to eliminate duplicates Z: 38 48.370 1.929 1.040 0.941 1.000 0.351 CB 1.402 38 residues pruned to eliminate duplicates Z: 39 45.351 1.916 0.877 0.941 1.000 0.553 CA 1.419 39 residues pruned to eliminate duplicates Z: 35 36.785 1.839 0.904 0.857 0.971 0.441 CB 1.367 35 residues pruned to eliminate duplicates Z: 80 43.096 1.905 0.453 0.815 0.987 0.785 CA 1.349 95 residues pruned to eliminate duplicates Z: 41 28.211 1.869 0.501 0.714 0.950 0.700 CB 1.378 17 residues pruned to eliminate duplicates Z: 17 25.780 2.044 0.792 0.758 0.938 0.812 CA 1.491 17 residues pruned to eliminate duplicates Z: 31 36.031 2.088 0.596 0.829 1.000 0.767 CB 1.485 31 residues pruned to eliminate duplicates Z: 17 28.830 2.014 0.744 0.852 1.000 0.688 CB 1.518 17 residues pruned to eliminate duplicates Z: 32 35.464 2.060 0.677 0.836 0.968 0.774 CB 1.426 41 residues pruned to eliminate duplicates Z: 18 24.682 2.004 0.733 0.879 0.941 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 32 31.536 2.033 0.549 0.800 0.968 0.742 CB 1.431 32 residues pruned to eliminate duplicates Z: 31 34.068 2.052 0.661 0.801 0.967 0.767 CB 1.451 31 residues pruned to eliminate duplicates Z: 27 32.110 2.068 0.811 0.729 0.923 0.423 CB 1.482 27 residues pruned to eliminate duplicates Z: 16 32.953 2.106 0.770 0.901 1.000 0.800 CB 1.630 16 residues pruned to eliminate duplicates Z: 16 32.146 2.093 0.763 0.925 1.000 0.667 CB 1.578 16 residues pruned to eliminate duplicates Z: 32 36.412 2.019 0.728 0.799 1.000 0.645 CB 1.443 32 residues pruned to eliminate duplicates Z: 32 33.945 2.061 0.562 0.836 1.000 0.806 CB 1.417 32 residues pruned to eliminate duplicates Z: 32 35.171 2.025 0.708 0.811 1.000 0.742 CB 1.393 33 residues pruned to eliminate duplicates Z: 31 36.532 2.066 0.749 0.824 1.000 0.667 CB 1.394 31 residues pruned to eliminate duplicates Z: 31 34.519 2.066 0.721 0.807 0.967 0.633 CB 1.403 31 residues pruned to eliminate duplicates Z: 32 33.774 2.034 0.627 0.796 1.000 0.613 CB 1.415 32 residues pruned to eliminate duplicates Z: 33 33.267 2.015 0.561 0.812 1.000 0.688 CB 1.424 32 residues pruned to eliminate duplicates Z: 15 15.508 1.871 0.452 0.892 0.929 0.714 CA 1.181 15 residues pruned to eliminate duplicates Z: 66 43.452 1.944 0.513 0.813 0.985 0.677 CB 1.417 33 residues pruned to eliminate duplicates Z: 14 19.285 1.994 0.493 0.900 1.000 0.769 CB 1.283 14 residues pruned to eliminate duplicates Z: 29 35.025 2.042 0.778 0.798 1.000 0.714 CB 1.405 29 residues pruned to eliminate duplicates Z: 32 35.589 2.036 0.727 0.802 1.000 0.581 CB 1.396 32 residues pruned to eliminate duplicates Z: 29 35.682 2.051 0.809 0.785 1.000 0.536 CB 1.414 29 residues pruned to eliminate duplicates Z: 74 46.201 1.940 0.504 0.830 0.986 0.767 CA 1.413 74 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 31 B: 54 C: 65 CC for partial structure against native data = 47.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.364, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.411, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.485, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.489, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.496, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.500, Connect. = 0.783 for dens.mod. cycle 6 = 0.300, Contrast = 0.505, Connect. = 0.784 for dens.mod. cycle 7 = 0.300, Contrast = 0.507, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.512, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 917 peaks > 0.5 sigma used to seed fragment search Space for about 191 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 40 49.509 2.204 0.538 0.961 1.000 0.897 CA 1.600 B: 38 44.551 2.064 0.626 0.935 1.000 0.676 CA 1.520 C: 42 50.236 2.207 0.581 0.963 0.976 0.732 CA 1.576 41 residues pruned to eliminate duplicates D: 44 56.789 2.127 0.864 0.947 0.953 0.512 CB 1.583 44 residues pruned to eliminate duplicates E: 39 54.597 2.247 0.665 0.956 0.974 0.816 CB 1.670 39 residues pruned to eliminate duplicates F: 17 31.419 2.113 0.804 0.856 1.000 0.812 CB 1.519 G: 17 30.106 2.145 0.616 0.868 1.000 0.812 CB 1.586 17 residues pruned to eliminate duplicates H: 22 43.820 2.258 0.902 0.936 0.905 0.571 CB 1.713 22 residues pruned to eliminate duplicates I: 38 47.774 2.048 0.800 0.934 0.973 0.514 CB 1.527 38 residues pruned to eliminate duplicates J: 37 36.041 2.052 0.521 0.916 0.944 0.556 CA 1.439 37 residues pruned to eliminate duplicates K: 37 37.337 2.067 0.489 0.946 1.000 0.806 CA 1.399 37 residues pruned to eliminate duplicates L: 43 61.414 2.165 0.947 0.949 0.952 0.524 CB 1.629 41 residues pruned to eliminate duplicates M: 45 44.299 2.092 0.479 0.923 1.000 0.864 CA 1.517 45 residues pruned to eliminate duplicates N: 42 65.507 2.222 1.053 0.953 0.951 0.439 CB 1.623 42 residues pruned to eliminate duplicates O: 38 32.517 2.046 0.356 0.933 0.973 0.865 CA 1.382 38 residues pruned to eliminate duplicates P: 29 42.498 2.095 0.809 0.931 0.964 0.714 CB 1.536 28 residues pruned to eliminate duplicates Q: 38 36.802 2.055 0.494 0.935 0.973 0.865 CA 1.412 38 residues pruned to eliminate duplicates R: 41 42.928 2.031 0.702 0.926 0.950 0.675 CB 1.450 41 residues pruned to eliminate duplicates S: 34 31.344 2.019 0.469 0.868 0.970 0.848 CA 1.387 33 residues pruned to eliminate duplicates T: 17 31.631 2.155 0.809 0.864 1.000 0.688 CB 1.487 17 residues pruned to eliminate duplicates U: 27 48.121 2.229 0.818 0.958 1.000 0.692 CB 1.597 30 residues pruned to eliminate duplicates V: 11 23.233 2.230 0.627 0.931 0.900 0.900 CB 1.572 11 residues pruned to eliminate duplicates W: 42 65.787 2.193 1.077 0.942 0.976 0.585 CB 1.603 42 residues pruned to eliminate duplicates X: 36 34.322 2.045 0.382 0.941 1.000 0.829 CA 1.424 36 residues pruned to eliminate duplicates Y: 42 61.892 2.226 0.837 0.962 0.976 0.659 CB 1.658 42 residues pruned to eliminate duplicates Z: 44 44.690 2.150 0.463 0.935 1.000 0.907 CA 1.510 42 residues pruned to eliminate duplicates Z: 42 64.026 2.184 1.103 0.964 0.951 0.366 CB 1.563 42 residues pruned to eliminate duplicates Z: 17 32.676 2.041 0.824 0.924 1.000 0.875 CB 1.541 Z: 41 59.810 2.231 0.818 0.958 0.975 0.575 CB 1.640 41 residues pruned to eliminate duplicates Z: 17 28.176 2.148 0.583 0.857 1.000 0.812 CB 1.527 17 residues pruned to eliminate duplicates Z: 16 30.530 2.099 0.825 0.913 0.933 0.800 CB 1.561 16 residues pruned to eliminate duplicates Z: 32 34.627 2.061 0.471 0.937 0.968 0.710 CA 1.476 32 residues pruned to eliminate duplicates Z: 17 29.753 1.994 0.759 0.932 1.000 0.812 CB 1.481 16 residues pruned to eliminate duplicates Z: 40 52.213 2.204 0.609 0.966 1.000 0.744 CA 1.608 40 residues pruned to eliminate duplicates Z: 43 64.573 2.171 0.951 0.965 0.976 0.524 CB 1.645 45 residues pruned to eliminate duplicates Z: 39 45.748 2.028 0.750 0.946 0.974 0.526 CA 1.485 39 residues pruned to eliminate duplicates Z: 17 30.999 2.138 0.696 0.865 1.000 0.875 CB 1.566 17 residues pruned to eliminate duplicates Z: 51 53.143 2.137 0.803 0.790 1.000 0.720 CB 1.512 32 residues pruned to eliminate duplicates Z: 16 30.124 2.028 0.802 0.920 0.933 0.533 CB 1.606 16 residues pruned to eliminate duplicates Z: 17 28.031 2.002 0.631 0.902 1.000 0.812 CA 1.531 17 residues pruned to eliminate duplicates Z: 38 41.782 2.042 0.621 0.934 1.000 0.730 CA 1.447 38 residues pruned to eliminate duplicates Z: 18 26.020 1.943 0.602 0.884 1.000 0.882 CB 1.465 18 residues pruned to eliminate duplicates Z: 37 41.459 2.086 0.583 0.942 0.972 0.611 CA 1.493 37 residues pruned to eliminate duplicates Z: 17 26.264 2.125 0.447 0.861 1.000 0.750 CB 1.569 17 residues pruned to eliminate duplicates Z: 17 25.926 1.989 0.604 0.902 0.938 0.875 CB 1.545 17 residues pruned to eliminate duplicates Z: 16 26.043 2.190 0.421 0.919 1.000 1.000 CB 1.523 16 residues pruned to eliminate duplicates Z: 37 30.314 2.039 0.312 0.939 1.000 0.889 CA 1.312 37 residues pruned to eliminate duplicates Z: 18 26.555 1.943 0.679 0.926 1.000 0.882 CB 1.385 18 residues pruned to eliminate duplicates Z: 38 43.575 2.043 0.706 0.938 1.000 0.595 CA 1.429 38 residues pruned to eliminate duplicates Z: 32 31.848 2.029 0.399 0.939 1.000 0.871 CA 1.401 32 residues pruned to eliminate duplicates Z: 45 38.645 2.096 0.316 0.936 1.000 0.909 CA 1.471 45 residues pruned to eliminate duplicates Z: 36 36.447 2.061 0.487 0.934 0.943 0.857 CA 1.488 36 residues pruned to eliminate duplicates Z: 45 58.108 2.119 0.839 0.955 0.977 0.636 CA 1.581 45 residues pruned to eliminate duplicates Z: 40 34.534 2.034 0.406 0.938 0.949 0.744 CA 1.418 40 residues pruned to eliminate duplicates Z: 38 32.989 2.046 0.345 0.916 1.000 0.865 CA 1.392 38 residues pruned to eliminate duplicates Z: 40 32.258 2.036 0.294 0.941 0.974 0.769 CA 1.397 40 residues pruned to eliminate duplicates Z: 33 45.444 2.120 0.733 0.929 0.969 0.594 CA 1.579 33 residues pruned to eliminate duplicates Z: 42 55.079 2.175 0.791 0.956 0.951 0.610 CB 1.595 42 residues pruned to eliminate duplicates Z: 39 56.972 2.135 0.911 0.942 0.974 0.605 CA 1.613 39 residues pruned to eliminate duplicates Z: 44 64.730 2.164 1.011 0.942 0.977 0.442 CB 1.611 44 residues pruned to eliminate duplicates Z: 44 40.435 2.118 0.369 0.944 1.000 0.837 CA 1.473 44 residues pruned to eliminate duplicates Z: 37 31.558 2.037 0.306 0.927 1.000 0.806 CA 1.386 37 residues pruned to eliminate duplicates Z: 14 18.031 1.982 0.540 0.898 0.923 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 18 35.170 2.168 0.771 0.936 0.941 0.529 CB 1.644 18 residues pruned to eliminate duplicates Z: 16 35.660 2.201 0.818 0.888 1.000 0.733 CB 1.658 16 residues pruned to eliminate duplicates Z: 42 47.810 2.135 0.616 0.936 0.951 0.634 CB 1.585 42 residues pruned to eliminate duplicates Z: 52 48.963 2.085 0.755 0.758 0.980 0.667 CB 1.519 52 residues pruned to eliminate duplicates Z: 44 53.618 2.125 0.649 0.945 1.000 0.698 CA 1.615 44 residues pruned to eliminate duplicates Z: 37 37.711 2.080 0.511 0.927 0.944 0.722 CA 1.483 37 residues pruned to eliminate duplicates Z: 18 28.079 1.951 0.733 0.922 1.000 0.882 CB 1.417 18 residues pruned to eliminate duplicates Z: 18 18.793 1.838 0.623 0.881 1.000 0.706 CB 1.107 Z: 16 28.075 2.087 0.563 0.909 1.000 0.867 CB 1.577 16 residues pruned to eliminate duplicates Z: 17 24.581 1.965 0.631 0.910 1.000 0.750 CB 1.360 17 residues pruned to eliminate duplicates Z: 41 29.775 1.999 0.351 0.920 0.950 0.775 CA 1.292 38 residues pruned to eliminate duplicates Z: 17 32.248 2.164 0.861 0.888 0.938 0.750 CB 1.538 17 residues pruned to eliminate duplicates Z: 18 16.976 1.920 0.399 0.870 0.941 0.647 CB 1.189 18 residues pruned to eliminate duplicates Z: 40 32.210 2.016 0.318 0.916 0.974 0.821 CA 1.406 40 residues pruned to eliminate duplicates Z: 37 51.365 2.078 0.986 0.954 0.944 0.361 CB 1.510 38 residues pruned to eliminate duplicates Z: 45 32.976 2.072 0.224 0.928 0.977 0.932 CA 1.405 45 residues pruned to eliminate duplicates Z: 38 44.227 2.049 0.900 0.904 0.892 0.514 CB 1.491 38 residues pruned to eliminate duplicates Z: 19 17.989 1.954 0.274 0.883 1.000 0.778 CB 1.231 19 residues pruned to eliminate duplicates Z: 43 52.081 2.152 0.599 0.958 1.000 0.690 CA 1.602 43 residues pruned to eliminate duplicates Z: 18 18.856 1.849 0.575 0.852 0.941 0.588 CB 1.234 18 residues pruned to eliminate duplicates Z: 37 43.307 2.107 0.659 0.938 0.972 0.833 CA 1.477 37 residues pruned to eliminate duplicates Z: 16 18.650 1.950 0.411 0.902 1.000 0.800 CB 1.249 16 residues pruned to eliminate duplicates Z: 15 23.799 2.203 0.213 0.938 1.000 1.000 CA 1.655 15 residues pruned to eliminate duplicates Z: 16 16.916 1.987 0.307 0.907 0.933 0.867 CB 1.281 16 residues pruned to eliminate duplicates Z: 17 32.128 2.144 0.736 0.887 1.000 0.812 CB 1.556 17 residues pruned to eliminate duplicates Z: 42 34.203 1.987 0.457 0.897 0.951 0.805 CA 1.389 41 residues pruned to eliminate duplicates Z: 33 45.955 2.098 0.717 0.950 1.000 0.719 CB 1.555 37 residues pruned to eliminate duplicates Z: 35 34.969 2.062 0.395 0.952 1.000 0.853 CA 1.436 35 residues pruned to eliminate duplicates Z: 37 29.199 2.069 0.263 0.911 0.972 0.861 CA 1.357 37 residues pruned to eliminate duplicates Z: 37 52.222 2.100 1.006 0.951 0.944 0.306 CB 1.508 37 residues pruned to eliminate duplicates Z: 17 32.357 2.139 0.918 0.871 1.000 0.562 CB 1.439 17 residues pruned to eliminate duplicates Z: 17 22.355 1.962 0.481 0.864 1.000 0.875 CB 1.411 17 residues pruned to eliminate duplicates Z: 15 37.818 2.222 1.054 0.901 1.000 0.571 CB 1.580 15 residues pruned to eliminate duplicates Z: 16 28.574 2.037 0.792 0.916 1.000 0.467 CB 1.427 16 residues pruned to eliminate duplicates Z: 44 51.718 2.133 0.713 0.941 0.953 0.698 CA 1.571 44 residues pruned to eliminate duplicates Z: 43 35.531 2.116 0.222 0.949 0.976 0.905 CA 1.499 43 residues pruned to eliminate duplicates Z: 16 15.183 1.926 0.127 0.884 1.000 0.800 CA 1.306 15 residues pruned to eliminate duplicates Z: 17 32.950 2.145 0.818 0.892 1.000 0.625 CB 1.517 17 residues pruned to eliminate duplicates Z: 17 26.463 2.012 0.556 0.923 1.000 0.812 CB 1.485 17 residues pruned to eliminate duplicates Z: 39 27.239 2.015 0.158 0.930 0.974 0.921 CA 1.361 39 residues pruned to eliminate duplicates Z: 25 32.040 2.087 0.647 0.928 0.958 0.708 CB 1.390 25 residues pruned to eliminate duplicates Z: 19 18.603 1.874 0.506 0.896 0.889 0.722 CB 1.252 19 residues pruned to eliminate duplicates Z: 19 33.176 2.134 0.792 0.931 0.944 0.500 CB 1.513 19 residues pruned to eliminate duplicates Z: 31 44.822 2.127 0.762 0.953 1.000 0.600 CA 1.503 31 residues pruned to eliminate duplicates Z: 32 34.392 2.084 0.460 0.952 1.000 0.903 CA 1.398 32 residues pruned to eliminate duplicates Z: 33 49.404 2.210 0.782 0.931 0.938 0.594 CB 1.652 33 residues pruned to eliminate duplicates Z: 17 17.426 1.927 0.442 0.874 0.938 0.562 CB 1.218 17 residues pruned to eliminate duplicates Z: 42 56.071 2.197 0.808 0.942 0.951 0.537 CB 1.608 42 residues pruned to eliminate duplicates Z: 40 53.013 2.050 1.060 0.953 0.949 0.333 CB 1.458 40 residues pruned to eliminate duplicates Z: 38 33.332 2.039 0.331 0.927 1.000 0.865 CA 1.415 38 residues pruned to eliminate duplicates Z: 18 17.779 1.874 0.412 0.812 1.000 0.588 CB 1.242 18 residues pruned to eliminate duplicates Z: 18 25.555 1.964 0.703 0.845 0.941 0.647 CB 1.464 18 residues pruned to eliminate duplicates Z: 22 34.117 1.948 0.968 0.913 0.952 0.333 CB 1.443 21 residues pruned to eliminate duplicates Z: 18 18.069 1.811 0.542 0.898 1.000 0.706 CB 1.123 18 residues pruned to eliminate duplicates Z: 40 46.961 2.058 0.905 0.948 0.949 0.538 CB 1.396 40 residues pruned to eliminate duplicates Z: 33 27.373 2.056 0.207 0.939 1.000 0.906 CA 1.355 33 residues pruned to eliminate duplicates Z: 32 56.806 2.237 1.032 0.956 0.968 0.452 CB 1.593 32 residues pruned to eliminate duplicates Z: 11 15.874 2.154 -0.014 0.935 1.000 0.900 CA 1.648 11 residues pruned to eliminate duplicates Z: 16 30.108 2.213 0.508 0.866 1.000 0.933 CB 1.706 16 residues pruned to eliminate duplicates Z: 16 16.752 1.885 0.447 0.896 1.000 0.867 CB 1.136 16 residues pruned to eliminate duplicates Z: 14 17.426 2.023 0.374 0.902 1.000 0.769 CB 1.240 14 residues pruned to eliminate duplicates Z: 31 40.335 2.083 0.725 0.958 0.967 0.600 CB 1.454 31 residues pruned to eliminate duplicates Z: 38 53.866 2.051 0.950 0.941 1.000 0.378 CB 1.536 38 residues pruned to eliminate duplicates Z: 44 37.114 2.097 0.292 0.929 0.977 0.930 CA 1.496 44 residues pruned to eliminate duplicates Z: 34 41.460 2.064 0.818 0.933 0.939 0.727 CA 1.429 34 residues pruned to eliminate duplicates Z: 16 16.487 1.925 0.397 0.905 1.000 0.800 CB 1.126 16 residues pruned to eliminate duplicates Z: 16 25.749 2.076 0.529 0.889 0.933 0.800 CA 1.616 16 residues pruned to eliminate duplicates Z: 19 20.459 1.825 0.551 0.880 1.000 0.667 CB 1.234 19 residues pruned to eliminate duplicates Z: 30 45.928 2.139 0.906 0.926 0.966 0.793 CA 1.519 30 residues pruned to eliminate duplicates Z: 37 42.677 2.075 0.571 0.945 1.000 0.639 CA 1.511 37 residues pruned to eliminate duplicates Z: 37 51.500 2.078 1.002 0.948 0.972 0.389 CB 1.466 37 residues pruned to eliminate duplicates Z: 19 19.599 1.840 0.488 0.894 1.000 0.833 CB 1.211 19 residues pruned to eliminate duplicates Z: 38 42.090 2.038 0.655 0.937 0.973 0.784 CA 1.467 38 residues pruned to eliminate duplicates Z: 34 42.063 2.137 0.679 0.912 0.939 0.667 CB 1.538 34 residues pruned to eliminate duplicates Z: 6 7.357 1.915 0.246 0.807 1.000 0.600 CA 1.055 6 residues pruned to eliminate duplicates Z: 44 57.639 2.114 0.943 0.936 0.977 0.465 CB 1.525 44 residues pruned to eliminate duplicates Z: 42 60.199 2.228 0.823 0.955 0.976 0.756 CB 1.631 42 residues pruned to eliminate duplicates Z: 15 16.452 1.980 0.294 0.898 0.929 0.857 CB 1.322 15 residues pruned to eliminate duplicates Z: 17 31.043 2.076 0.756 0.877 1.000 0.750 CB 1.546 17 residues pruned to eliminate duplicates Z: 42 42.241 2.102 0.441 0.943 1.000 0.829 CA 1.509 42 residues pruned to eliminate duplicates Z: 16 18.767 1.973 0.175 0.924 1.000 0.867 CA 1.468 16 residues pruned to eliminate duplicates Z: 14 18.207 2.047 0.414 0.937 1.000 0.846 CB 1.214 14 residues pruned to eliminate duplicates Z: 9 12.342 1.961 0.824 0.877 0.750 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 21 21.598 1.940 0.470 0.877 0.900 0.700 CB 1.366 21 residues pruned to eliminate duplicates Z: 18 14.799 1.842 0.536 0.805 1.000 0.647 CB 0.972 18 residues pruned to eliminate duplicates Z: 16 24.120 2.127 0.319 0.925 1.000 0.933 CA 1.558 16 residues pruned to eliminate duplicates Z: 44 62.067 2.120 1.046 0.927 0.977 0.372 CB 1.565 44 residues pruned to eliminate duplicates Z: 41 59.551 2.228 0.776 0.951 1.000 0.675 CA 1.640 41 residues pruned to eliminate duplicates Z: 41 40.191 2.193 0.270 0.959 1.000 0.950 CA 1.563 41 residues pruned to eliminate duplicates Z: 15 18.359 1.986 0.394 0.907 0.929 0.500 CB 1.357 15 residues pruned to eliminate duplicates Z: 18 18.723 1.836 0.490 0.894 0.941 0.765 CA 1.264 18 residues pruned to eliminate duplicates Z: 27 47.332 2.213 1.016 0.932 0.923 0.538 CB 1.574 27 residues pruned to eliminate duplicates Z: 39 49.153 2.025 0.913 0.943 0.974 0.421 CB 1.465 39 residues pruned to eliminate duplicates Z: 18 16.414 1.792 0.659 0.804 0.882 0.588 CB 1.163 18 residues pruned to eliminate duplicates Z: 37 50.625 2.089 0.972 0.954 0.944 0.528 CB 1.492 37 residues pruned to eliminate duplicates Z: 18 16.742 1.845 0.415 0.899 0.941 0.765 CA 1.181 18 residues pruned to eliminate duplicates Z: 16 16.116 1.905 0.337 0.904 1.000 0.600 CB 1.163 16 residues pruned to eliminate duplicates Z: 18 25.754 1.957 0.532 0.920 1.000 0.882 CB 1.468 18 residues pruned to eliminate duplicates 6 1.617 1.594 -0.329 0.736 1.000 0.600 CB 0.547 ? Z: 9 2.647 1.457 0.163 0.209 0.750 0.500 N 1.038 Z: 18 20.766 1.868 0.787 0.884 0.882 0.647 CB 1.235 18 residues pruned to eliminate duplicates Z: 14 16.165 1.994 0.476 0.869 0.923 0.692 CA 1.206 14 residues pruned to eliminate duplicates Z: 29 36.811 2.022 0.632 0.886 1.000 0.679 CB 1.522 29 residues pruned to eliminate duplicates Z: 17 18.025 1.892 0.633 0.901 0.938 0.438 CB 1.111 17 residues pruned to eliminate duplicates Z: 17 15.473 1.873 0.428 0.777 1.000 0.562 CB 1.133 15 residues pruned to eliminate duplicates Z: 50 39.897 2.137 0.332 0.833 0.939 0.857 CA 1.600 50 residues pruned to eliminate duplicates Z: 7 4.065 1.667 0.167 0.699 0.833 0.500 CB 0.854 7 residues pruned to eliminate duplicates Z: 17 12.168 1.784 0.165 0.885 1.000 0.750 CB 1.056 17 residues pruned to eliminate duplicates Z: 37 51.088 2.093 0.938 0.945 0.972 0.361 CB 1.494 37 residues pruned to eliminate duplicates Z: 17 19.611 1.926 0.492 0.900 1.000 0.688 CB 1.218 17 residues pruned to eliminate duplicates Z: 26 27.239 2.040 0.716 0.745 0.920 0.680 CB 1.358 29 residues pruned to eliminate duplicates Z: 38 36.542 2.020 0.556 0.936 0.973 0.703 CA 1.368 38 residues pruned to eliminate duplicates Z: 17 11.858 1.828 0.058 0.889 1.000 0.750 CB 1.105 17 residues pruned to eliminate duplicates Z: 49 50.044 2.138 0.614 0.842 0.958 0.833 CA 1.628 49 residues pruned to eliminate duplicates Z: 38 43.545 2.019 0.794 0.920 0.973 0.486 CB 1.430 38 residues pruned to eliminate duplicates Z: 19 18.332 1.941 0.406 0.863 0.944 0.833 CB 1.231 19 residues pruned to eliminate duplicates Z: 17 25.677 2.039 0.702 0.853 1.000 0.750 CB 1.367 17 residues pruned to eliminate duplicates Z: 28 39.855 2.093 0.723 0.945 1.000 0.704 CA 1.472 28 residues pruned to eliminate duplicates Z: 16 32.658 2.146 1.029 0.873 0.933 0.267 CB 1.512 16 residues pruned to eliminate duplicates Z: 6 4.199 1.545 0.030 0.621 0.800 0.800 CA 1.316 Z: 16 30.063 2.038 1.020 0.920 0.933 0.333 CB 1.422 16 residues pruned to eliminate duplicates Z: 19 17.010 1.788 0.694 0.793 0.944 0.556 CB 1.084 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 31.145 2.051 0.822 0.817 1.000 0.706 CB 1.535 18 residues pruned to eliminate duplicates Z: 80 58.921 2.153 0.543 0.829 0.962 0.785 CB 1.561 80 residues pruned to eliminate duplicates Z: 78 58.769 2.154 0.544 0.855 0.961 0.831 CA 1.547 78 residues pruned to eliminate duplicates Z: 83 59.963 2.150 0.616 0.804 0.951 0.732 CA 1.536 83 residues pruned to eliminate duplicates Z: 17 27.263 2.125 0.595 0.831 1.000 0.688 CB 1.510 17 residues pruned to eliminate duplicates Z: 81 61.077 2.140 0.656 0.825 0.963 0.762 CA 1.511 81 residues pruned to eliminate duplicates Z: 75 47.306 2.094 0.482 0.783 0.892 0.716 CA 1.548 75 residues pruned to eliminate duplicates Z: 55 42.423 2.090 0.583 0.752 0.944 0.667 CB 1.476 55 residues pruned to eliminate duplicates Z: 78 61.432 2.165 0.615 0.835 0.935 0.779 CA 1.604 78 residues pruned to eliminate duplicates Z: 27 36.195 2.096 0.920 0.757 1.000 0.654 CB 1.404 27 residues pruned to eliminate duplicates Z: 63 52.712 2.132 0.605 0.809 0.984 0.742 CB 1.519 63 residues pruned to eliminate duplicates Z: 27 36.438 2.152 0.794 0.791 1.000 0.538 CB 1.433 27 residues pruned to eliminate duplicates Z: 55 38.807 2.085 0.545 0.733 0.944 0.667 CB 1.407 55 residues pruned to eliminate duplicates Z: 34 33.377 2.075 0.677 0.773 0.909 0.667 CB 1.443 34 residues pruned to eliminate duplicates Z: 84 51.847 2.091 0.560 0.740 0.940 0.663 CB 1.497 122 residues pruned to eliminate duplicates Z: 60 53.734 2.132 0.679 0.815 0.932 0.678 CB 1.594 60 residues pruned to eliminate duplicates Z: 47 39.478 2.114 0.512 0.805 0.935 0.717 CB 1.492 47 residues pruned to eliminate duplicates Z: 78 60.915 2.161 0.602 0.838 0.974 0.805 CA 1.538 78 residues pruned to eliminate duplicates Z: 20 17.840 1.877 0.453 0.848 0.947 0.632 CB 1.175 20 residues pruned to eliminate duplicates Z: 86 56.898 2.111 0.541 0.790 0.965 0.741 CA 1.524 86 residues pruned to eliminate duplicates Z: 83 57.509 2.147 0.500 0.828 0.951 0.756 CB 1.562 83 residues pruned to eliminate duplicates Z: 33 36.881 2.113 0.680 0.808 0.969 0.656 CB 1.450 33 residues pruned to eliminate duplicates Z: 47 46.923 2.134 0.691 0.795 0.978 0.739 CB 1.514 47 residues pruned to eliminate duplicates Z: 81 64.357 2.157 0.608 0.826 0.988 0.762 CA 1.585 81 residues pruned to eliminate duplicates Z: 83 64.189 2.135 0.685 0.817 0.951 0.720 CA 1.572 83 residues pruned to eliminate duplicates Z: 81 61.548 2.136 0.575 0.833 0.963 0.788 CB 1.594 81 residues pruned to eliminate duplicates Z: 79 61.846 2.152 0.631 0.846 0.949 0.808 CA 1.562 79 residues pruned to eliminate duplicates Z: 82 59.686 2.141 0.566 0.825 0.988 0.802 CA 1.511 82 residues pruned to eliminate duplicates Z: 84 59.763 2.122 0.616 0.802 0.964 0.747 CA 1.524 84 residues pruned to eliminate duplicates Z: 66 55.602 2.095 0.704 0.834 0.938 0.569 CB 1.543 66 residues pruned to eliminate duplicates Z: 84 71.106 2.130 0.822 0.829 0.964 0.675 CB 1.571 84 residues pruned to eliminate duplicates Z: 82 73.436 2.125 0.901 0.815 0.975 0.617 CB 1.574 82 residues pruned to eliminate duplicates Z: 56 48.275 2.108 0.603 0.753 0.964 0.691 CA 1.594 15 residues pruned to eliminate duplicates Z: 41 56.622 2.190 0.747 0.947 1.000 0.625 CB 1.616 41 residues pruned to eliminate duplicates Z: 55 45.743 2.119 0.565 0.771 0.926 0.796 CA 1.595 55 residues pruned to eliminate duplicates Z: 60 52.242 2.062 0.842 0.743 0.915 0.424 CB 1.574 60 residues pruned to eliminate duplicates Z: 79 75.393 2.150 0.971 0.845 0.962 0.590 CB 1.557 79 residues pruned to eliminate duplicates Z: 53 55.648 2.101 0.942 0.796 0.942 0.481 CB 1.549 53 residues pruned to eliminate duplicates Z: 50 32.123 2.049 0.391 0.639 0.918 0.776 CB 1.538 50 residues pruned to eliminate duplicates Z: 81 73.172 2.149 0.854 0.829 0.988 0.675 CB 1.564 81 residues pruned to eliminate duplicates Z: 54 58.024 2.126 0.889 0.833 0.943 0.604 CB 1.578 54 residues pruned to eliminate duplicates Z: 48 64.681 2.166 0.995 0.894 0.979 0.617 CB 1.600 48 residues pruned to eliminate duplicates Z: 84 68.868 2.086 0.928 0.804 0.964 0.506 CB 1.496 84 residues pruned to eliminate duplicates Z: 51 60.155 2.130 1.006 0.821 0.940 0.520 CB 1.604 51 residues pruned to eliminate duplicates Z: 83 73.482 2.131 0.930 0.839 0.988 0.598 CB 1.492 83 residues pruned to eliminate duplicates Z: 81 77.087 2.140 1.003 0.832 0.975 0.463 CB 1.549 81 residues pruned to eliminate duplicates Z: 65 64.420 2.112 0.958 0.842 0.969 0.594 CB 1.498 65 residues pruned to eliminate duplicates Z: 54 60.099 2.110 1.027 0.809 0.962 0.453 CB 1.533 54 residues pruned to eliminate duplicates Z: 54 56.357 2.099 0.905 0.800 0.962 0.415 CB 1.548 54 residues pruned to eliminate duplicates Z: 84 68.840 2.132 0.860 0.814 0.952 0.687 CB 1.524 84 residues pruned to eliminate duplicates Z: 73 62.701 2.098 0.862 0.826 0.944 0.583 CB 1.511 73 residues pruned to eliminate duplicates Z: 60 36.818 2.050 0.408 0.731 0.932 0.712 CA 1.447 40 residues pruned to eliminate duplicates Z: 39 50.164 2.046 0.967 0.935 0.947 0.368 CB 1.487 39 residues pruned to eliminate duplicates Z: 55 45.761 2.126 0.484 0.801 0.963 0.796 CA 1.576 55 residues pruned to eliminate duplicates Z: 6 9.088 1.575 0.888 0.578 1.000 0.800 CB 1.267 6 residues pruned to eliminate duplicates Z: 54 45.751 2.085 0.481 0.790 0.981 0.849 CB 1.608 57 residues pruned to eliminate duplicates Z: 8 6.876 1.405 0.531 0.710 1.000 0.571 CA 0.999 8 residues pruned to eliminate duplicates Z: 55 42.087 2.095 0.424 0.786 0.963 0.778 CA 1.551 55 residues pruned to eliminate duplicates Z: 55 49.635 2.107 0.623 0.769 0.963 0.815 CA 1.615 46 residues pruned to eliminate duplicates Z: 28 40.413 2.230 0.523 0.908 1.000 0.852 CA 1.626 28 residues pruned to eliminate duplicates Z: 51 46.656 2.151 0.504 0.818 0.960 0.800 CA 1.613 51 residues pruned to eliminate duplicates Z: 54 43.417 2.064 0.574 0.785 0.981 0.811 CA 1.457 54 residues pruned to eliminate duplicates Z: 21 25.896 2.064 0.435 0.803 1.000 0.800 CB 1.500 21 residues pruned to eliminate duplicates Z: 35 35.903 2.121 0.539 0.842 0.971 0.853 CA 1.448 35 residues pruned to eliminate duplicates Z: 21 26.246 2.111 0.588 0.736 0.950 0.800 CB 1.490 21 residues pruned to eliminate duplicates Z: 51 41.467 2.129 0.495 0.824 0.940 0.760 CA 1.482 51 residues pruned to eliminate duplicates Z: 51 44.274 2.155 0.510 0.825 0.920 0.800 CA 1.579 51 residues pruned to eliminate duplicates Z: 84 60.040 2.128 0.577 0.816 0.976 0.771 CA 1.530 84 residues pruned to eliminate duplicates Z: 34 43.976 2.160 0.729 0.805 1.000 0.576 CB 1.570 34 residues pruned to eliminate duplicates Z: 86 60.452 2.105 0.665 0.788 0.929 0.671 CB 1.563 86 residues pruned to eliminate duplicates Z: 84 61.617 2.085 0.826 0.784 0.940 0.663 CB 1.472 84 residues pruned to eliminate duplicates Z: 48 55.049 2.186 0.761 0.861 0.957 0.787 CA 1.601 48 residues pruned to eliminate duplicates Z: 56 45.632 2.090 0.700 0.762 0.891 0.600 CA 1.541 56 residues pruned to eliminate duplicates Z: 55 48.837 2.131 0.601 0.767 0.963 0.685 CA 1.597 41 residues pruned to eliminate duplicates Z: 44 48.532 2.078 0.738 0.952 0.977 0.791 CA 1.445 44 residues pruned to eliminate duplicates Z: 86 62.160 2.099 0.710 0.786 0.941 0.682 CA 1.552 86 residues pruned to eliminate duplicates Z: 59 52.130 2.096 0.713 0.772 0.914 0.603 CB 1.641 59 residues pruned to eliminate duplicates Z: 54 49.025 2.125 0.657 0.788 0.925 0.660 CB 1.606 54 residues pruned to eliminate duplicates Z: 83 69.715 2.152 0.794 0.828 0.963 0.622 CB 1.559 83 residues pruned to eliminate duplicates Z: 57 48.657 2.060 0.764 0.730 0.911 0.536 CB 1.598 57 residues pruned to eliminate duplicates Z: 33 32.813 2.036 0.560 0.822 1.000 0.875 CB 1.382 33 residues pruned to eliminate duplicates Z: 32 33.400 2.055 0.565 0.809 1.000 0.774 CB 1.425 32 residues pruned to eliminate duplicates Z: 33 32.443 2.057 0.510 0.800 1.000 0.844 CB 1.419 33 residues pruned to eliminate duplicates Z: 16 29.281 2.085 0.616 0.912 1.000 0.733 CB 1.590 17 residues pruned to eliminate duplicates Z: 17 29.917 2.024 0.936 0.909 0.938 0.688 CB 1.446 17 residues pruned to eliminate duplicates Z: 39 27.284 1.950 0.618 0.709 0.868 0.553 CB 1.336 39 residues pruned to eliminate duplicates Z: 34 31.150 2.010 0.572 0.799 0.970 0.727 CB 1.362 34 residues pruned to eliminate duplicates Z: 35 31.651 1.978 0.664 0.777 0.941 0.588 CB 1.371 35 residues pruned to eliminate duplicates Z: 18 29.676 1.937 0.913 0.890 1.000 0.765 CB 1.397 18 residues pruned to eliminate duplicates Z: 95 53.898 2.042 0.487 0.775 0.968 0.809 CB 1.484 93 residues pruned to eliminate duplicates Z: 16 33.636 2.075 0.900 0.933 1.000 0.467 CB 1.537 16 residues pruned to eliminate duplicates Z: 32 35.639 2.074 0.673 0.839 1.000 0.710 CB 1.377 32 residues pruned to eliminate duplicates Z: 34 31.083 1.987 0.587 0.799 1.000 0.667 CB 1.321 34 residues pruned to eliminate duplicates Z: 34 31.765 1.989 0.595 0.791 1.000 0.727 CB 1.350 34 residues pruned to eliminate duplicates Z: 33 34.656 2.018 0.780 0.820 0.969 0.750 CB 1.334 36 residues pruned to eliminate duplicates Z: 23 29.602 2.005 0.812 0.789 1.000 0.636 CB 1.348 23 residues pruned to eliminate duplicates Z: 32 33.180 2.046 0.691 0.807 0.968 0.548 CB 1.362 32 residues pruned to eliminate duplicates Z: 34 31.227 2.001 0.669 0.769 0.970 0.636 CB 1.324 34 residues pruned to eliminate duplicates Z: 33 32.889 2.016 0.633 0.789 1.000 0.688 CB 1.370 33 residues pruned to eliminate duplicates Z: 28 31.610 2.086 0.575 0.807 1.000 0.667 CB 1.416 28 residues pruned to eliminate duplicates Z: 36 30.490 1.938 0.755 0.773 0.914 0.657 CB 1.302 36 residues pruned to eliminate duplicates Z: 33 36.251 2.040 0.748 0.833 1.000 0.688 CB 1.348 33 residues pruned to eliminate duplicates Z: 35 33.084 1.964 0.677 0.799 0.971 0.676 CB 1.367 35 residues pruned to eliminate duplicates Z: 79 52.199 2.052 0.557 0.791 0.974 0.705 CB 1.471 79 residues pruned to eliminate duplicates Z: 32 35.476 2.076 0.667 0.816 1.000 0.710 CB 1.399 32 residues pruned to eliminate duplicates Z: 35 34.320 1.972 0.766 0.769 1.000 0.676 CB 1.331 35 residues pruned to eliminate duplicates Z: 34 35.932 1.990 0.820 0.808 0.970 0.515 CB 1.362 33 residues pruned to eliminate duplicates Z: 18 18.063 1.869 0.543 0.808 0.941 0.588 CB 1.234 18 residues pruned to eliminate duplicates Z: 43 35.853 2.034 0.662 0.760 0.952 0.667 CB 1.364 33 residues pruned to eliminate duplicates Z: 15 18.383 1.968 0.618 0.860 0.929 0.500 CB 1.222 15 residues pruned to eliminate duplicates Z: 34 35.410 2.027 0.773 0.792 0.970 0.515 CB 1.369 34 residues pruned to eliminate duplicates Z: 44 33.479 1.996 0.654 0.744 0.930 0.605 CB 1.337 44 residues pruned to eliminate duplicates Z: 72 48.906 2.033 0.556 0.815 0.972 0.662 CB 1.436 115 residues pruned to eliminate duplicates Z: 72 51.079 2.048 0.612 0.811 0.944 0.676 CB 1.484 72 residues pruned to eliminate duplicates Z: 75 53.938 2.125 0.500 0.823 0.973 0.784 CA 1.529 60 residues pruned to eliminate duplicates Z: 34 27.150 2.092 0.157 0.934 0.970 0.970 CA 1.405 Z: 21 24.334 2.129 0.189 0.920 1.000 0.800 CA 1.514 21 residues pruned to eliminate duplicates Z: 42 31.106 2.004 0.369 0.826 0.976 0.805 CA 1.370 76 residues pruned to eliminate duplicates Z: 40 32.480 2.062 0.340 0.848 0.974 0.795 CA 1.433 40 residues pruned to eliminate duplicates Z: 29 18.328 1.864 0.590 0.622 0.857 0.536 CB 1.215 Z: 37 32.662 2.043 0.351 0.929 0.972 0.833 CA 1.419 66 residues pruned to eliminate duplicates Z: 76 57.707 2.102 0.594 0.825 0.987 0.880 CA 1.521 77 residues pruned to eliminate duplicates Z: 31 32.297 2.144 0.293 0.950 1.000 0.933 CA 1.468 Z: 37 28.520 2.012 0.266 0.922 0.972 0.833 CA 1.350 36 residues pruned to eliminate duplicates Z: 38 32.531 2.033 0.381 0.925 0.973 0.784 CA 1.374 70 residues pruned to eliminate duplicates Z: 41 34.870 2.008 0.545 0.822 0.950 0.725 CA 1.416 41 residues pruned to eliminate duplicates Z: 88 62.850 2.122 0.513 0.851 0.989 0.862 CA 1.571 88 residues pruned to eliminate duplicates Z: 87 56.842 2.123 0.426 0.856 0.988 0.826 CA 1.512 74 residues pruned to eliminate duplicates Z: 38 39.072 2.056 0.581 0.935 1.000 0.811 CA 1.377 38 residues pruned to eliminate duplicates Z: 35 36.345 2.020 0.661 0.792 0.971 0.706 CA 1.482 Z: 38 39.048 2.064 0.591 0.933 0.973 0.784 CA 1.402 73 residues pruned to eliminate duplicates Z: 39 42.113 2.033 0.663 0.897 0.974 0.711 CA 1.485 39 residues pruned to eliminate duplicates Z: 40 37.130 2.025 0.627 0.857 0.923 0.615 CA 1.441 40 residues pruned to eliminate duplicates Z: 88 66.250 2.132 0.582 0.858 0.977 0.793 CA 1.587 88 residues pruned to eliminate duplicates Z: 40 44.470 2.020 0.671 0.941 1.000 0.538 CA 1.464 40 residues pruned to eliminate duplicates Z: 85 57.527 2.081 0.553 0.785 0.976 0.690 CB 1.548 85 residues pruned to eliminate duplicates Z: 69 57.744 2.151 0.595 0.889 0.956 0.721 CA 1.538 69 residues pruned to eliminate duplicates Z: 40 41.698 2.023 0.665 0.843 1.000 0.590 CA 1.476 40 residues pruned to eliminate duplicates Z: 39 44.359 2.056 0.729 0.873 0.974 0.526 CB 1.514 39 residues pruned to eliminate duplicates Z: 86 68.385 2.139 0.639 0.872 0.976 0.753 CA 1.579 86 residues pruned to eliminate duplicates Z: 38 44.906 2.049 0.698 0.933 1.000 0.541 CA 1.481 38 residues pruned to eliminate duplicates Z: 70 60.185 2.114 0.669 0.871 0.971 0.594 CA 1.543 70 residues pruned to eliminate duplicates Z: 38 45.409 2.085 0.755 0.898 0.946 0.568 CA 1.543 38 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 9 B: 30 C: 54 CC for partial structure against native data = 31.52 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.424, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.529, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.530, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.533, Connect. = 0.786 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.50 - 3.54 - 3.09 - 2.80 - 2.60 - 2.44 - 2.32 - 2.22 - 2.13 - 2.05 0.695 0.686 0.680 0.659 0.689 0.679 0.643 0.609 0.565 0.492 0.893 0.834 0.865 0.836 0.874 0.859 0.813 0.782 0.740 0.638 N 1116 1127 1117 1143 1098 1156 1075 1112 1138 1077 Estimated mean FOM = 0.640 Pseudo-free CC = 67.35 % Best trace (cycle 1 with CC 49.43%) was saved as ./2fzt-2.0-parrot-noncs/2fzt-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 0.9 - FFTs and peak-searches 6.4 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 383.6 - Tripeptide search 3219.5 - Chain tracing 0.0 - NCS analysis 1.9 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:51:57 Total time: 3612.65 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 60.53 Used memory is bytes: 21501592