++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:47:22 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.ins Phases from ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.phi Native data from ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.hkl Listing output to ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.lst Phases output to ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.phs Poly-Ala trace output to ./2a6b-2.1-parrot-noncs/2a6b-2.1-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 4 21 2 Allowed origin shift code: 9 20015 Reflections read from file ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.phi 20015 Reflections read from file ./2a6b-2.1-parrot-noncs/2a6b-2.1-parrot-noncs.hkl 20015 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by -0.000017h^2 -0.000017k^2 +0.000334l^2 +0.000000kl +0.000000hl +0.000000hk 38 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 256 x 256 x 34 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.670 = 0.173, Contrast = 0.106, Connect. = 0.599 for dens.mod. cycle 1 = 0.194, Contrast = 0.289, Connect. = 0.661 for dens.mod. cycle 2 = 0.252, Contrast = 0.462, Connect. = 0.730 for dens.mod. cycle 3 = 0.300, Contrast = 0.506, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.696, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.709, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1827 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.144 1.972 0.138 0.826 1.000 0.833 CA 1.391 B: 11 19.120 1.824 0.965 0.841 0.900 0.600 CB 1.398 C: 9 23.157 1.962 0.986 0.887 1.000 0.750 CB 1.515 10 residues pruned to eliminate duplicates D: 22 27.609 1.895 0.951 0.914 0.905 0.619 CB 1.273 E: 16 19.719 1.875 0.777 0.879 0.867 0.667 CA 1.279 14 residues pruned to eliminate duplicates F: 13 18.834 1.710 0.914 0.855 0.833 0.750 CA 1.471 G: 11 17.357 1.886 0.696 0.868 1.000 1.000 CA 1.254 H: 22 17.101 1.833 0.668 0.889 0.952 0.714 CB 0.923 I: 12 13.330 1.856 0.458 0.897 1.000 0.818 CB 1.063 J: 24 29.189 1.909 0.594 0.896 1.000 0.870 CA 1.433 24 residues pruned to eliminate duplicates K: 19 21.093 1.889 0.433 0.887 1.000 0.889 CA 1.325 7 residues pruned to eliminate duplicates L: 12 22.689 1.913 0.835 0.841 1.000 0.727 CB 1.453 13 residues pruned to eliminate duplicates M: 19 25.823 1.887 0.861 0.909 1.000 0.667 CB 1.230 N: 15 18.031 1.927 1.029 0.876 0.929 0.500 CB 0.964 12 residues pruned to eliminate duplicates O: 16 19.891 1.939 0.389 0.932 1.000 0.933 CB 1.331 16 residues pruned to eliminate duplicates P: 11 24.252 1.841 1.141 0.864 1.000 0.800 CB 1.427 10 residues pruned to eliminate duplicates Q: 12 16.984 2.054 0.446 0.917 1.000 0.818 CB 1.217 12 residues pruned to eliminate duplicates R: 12 7.741 1.786 0.494 0.411 0.727 0.455 CB 1.320 S: 24 22.327 1.861 0.485 0.877 1.000 0.652 CA 1.223 24 residues pruned to eliminate duplicates T: 19 24.698 2.032 0.895 0.881 1.000 0.667 CB 1.095 18 residues pruned to eliminate duplicates U: 13 18.920 1.980 0.561 0.888 1.000 0.667 CA 1.273 13 residues pruned to eliminate duplicates V: 17 27.244 1.937 0.964 0.907 1.000 0.625 CA 1.272 2 residues pruned to eliminate duplicates W: 15 28.746 1.948 1.072 0.917 1.000 0.929 CA 1.343 15 residues pruned to eliminate duplicates X: 26 28.544 1.888 0.960 0.910 0.960 0.600 CB 1.140 26 residues pruned to eliminate duplicates Y: 14 20.277 1.941 0.598 0.873 1.000 0.846 CB 1.321 12 residues pruned to eliminate duplicates Z: 16 23.264 1.923 0.618 0.932 0.933 0.800 CA 1.445 Z: 13 19.830 1.912 1.049 0.897 1.000 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 11 14.773 1.878 0.384 0.890 0.900 0.800 N 1.437 11 residues pruned to eliminate duplicates Z: 10 20.128 1.992 0.591 0.882 1.000 0.778 CB 1.531 10 residues pruned to eliminate duplicates Z: 16 21.232 1.870 0.708 0.847 0.933 0.667 CB 1.365 14 residues pruned to eliminate duplicates Z: 9 14.673 1.985 0.662 0.834 1.000 0.750 CA 1.178 9 residues pruned to eliminate duplicates Z: 12 16.337 1.960 0.490 0.850 0.909 0.727 CA 1.374 12 residues pruned to eliminate duplicates Z: 19 28.246 2.019 0.981 0.873 1.000 0.667 CB 1.212 19 residues pruned to eliminate duplicates Z: 10 22.177 1.872 0.991 0.879 1.000 0.778 CB 1.438 10 residues pruned to eliminate duplicates Z: 9 11.674 1.909 0.675 0.911 1.000 0.750 CB 0.914 9 residues pruned to eliminate duplicates Z: 6 6.550 1.688 0.148 0.796 1.000 0.800 CA 1.166 5 residues pruned to eliminate duplicates Z: 16 29.229 1.829 1.375 0.924 1.000 0.867 CB 1.221 16 residues pruned to eliminate duplicates Z: 10 23.244 1.883 1.041 0.874 1.000 0.667 CB 1.467 10 residues pruned to eliminate duplicates Z: 19 30.195 1.927 1.046 0.937 1.000 0.389 CB 1.256 19 residues pruned to eliminate duplicates Z: 19 19.932 1.809 0.580 0.879 1.000 0.778 CA 1.192 17 residues pruned to eliminate duplicates Z: 8 17.641 2.055 0.935 0.906 1.000 0.857 CA 1.193 8 residues pruned to eliminate duplicates Z: 18 27.660 2.054 0.925 0.912 1.000 0.824 CB 1.202 18 residues pruned to eliminate duplicates Z: 18 25.818 1.917 1.140 0.895 0.941 0.471 CB 1.162 18 residues pruned to eliminate duplicates Z: 20 26.819 1.905 0.938 0.912 1.000 0.737 CB 1.181 19 residues pruned to eliminate duplicates Z: 23 19.943 1.907 0.868 0.870 0.909 0.773 CB 0.958 23 residues pruned to eliminate duplicates Z: 17 15.358 1.713 0.577 0.833 0.875 0.625 CB 1.218 17 residues pruned to eliminate duplicates Z: 10 15.575 1.791 0.815 0.856 1.000 0.556 CA 1.178 10 residues pruned to eliminate duplicates Z: 15 16.732 1.816 0.498 0.841 1.000 0.857 CB 1.226 15 residues pruned to eliminate duplicates Z: 19 22.654 1.832 0.913 0.904 0.833 0.667 CA 1.302 18 residues pruned to eliminate duplicates Z: 12 23.339 2.039 0.848 0.889 0.909 0.636 CB 1.479 12 residues pruned to eliminate duplicates Z: 20 21.393 1.935 0.325 0.911 0.947 0.684 CA 1.433 19 residues pruned to eliminate duplicates Z: 18 19.926 1.912 0.658 0.888 0.941 0.882 CB 1.167 18 residues pruned to eliminate duplicates Z: 17 25.085 1.889 0.783 0.917 0.938 0.312 CB 1.402 18 residues pruned to eliminate duplicates Z: 17 24.124 1.908 1.036 0.914 1.000 0.812 CB 1.097 16 residues pruned to eliminate duplicates Z: 17 27.866 2.021 0.556 0.930 1.000 0.812 CB 1.550 18 residues pruned to eliminate duplicates Z: 18 20.009 1.916 0.467 0.892 0.882 0.824 CB 1.406 18 residues pruned to eliminate duplicates Z: 26 20.952 1.802 0.413 0.896 0.960 0.920 CA 1.228 26 residues pruned to eliminate duplicates Z: 12 17.417 1.896 0.626 0.877 1.000 0.818 CB 1.237 12 residues pruned to eliminate duplicates Z: 33 26.219 1.860 0.859 0.662 0.844 0.688 CA 1.368 32 residues pruned to eliminate duplicates Z: 18 34.495 2.018 1.086 0.925 1.000 0.412 CB 1.395 19 residues pruned to eliminate duplicates Z: 16 26.081 2.063 0.930 0.891 1.000 0.733 CB 1.215 16 residues pruned to eliminate duplicates Z: 25 30.497 1.883 0.832 0.869 0.958 0.708 CA 1.376 24 residues pruned to eliminate duplicates Z: 15 23.952 1.979 0.886 0.919 0.929 0.643 CB 1.302 15 residues pruned to eliminate duplicates Z: 17 24.971 1.982 0.745 0.926 1.000 0.750 CB 1.266 17 residues pruned to eliminate duplicates Z: 11 20.451 2.019 0.851 0.790 0.900 0.600 CB 1.491 12 residues pruned to eliminate duplicates Z: 13 16.351 1.930 0.257 0.927 1.000 0.833 CA 1.363 13 residues pruned to eliminate duplicates Z: 18 25.840 1.969 0.779 0.926 0.941 0.529 CB 1.333 18 residues pruned to eliminate duplicates Z: 11 16.569 1.931 0.537 0.902 1.000 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 18 16.860 1.964 0.420 0.913 1.000 0.941 CB 1.038 18 residues pruned to eliminate duplicates Z: 14 7.539 1.765 0.360 0.741 0.692 0.462 CB 1.014 Z: 18 20.782 1.899 0.856 0.852 0.941 0.765 CB 1.124 18 residues pruned to eliminate duplicates Z: 25 30.409 1.873 0.923 0.881 0.917 0.542 CA 1.362 25 residues pruned to eliminate duplicates Z: 11 18.710 1.844 0.768 0.888 1.000 0.800 CA 1.308 10 residues pruned to eliminate duplicates Z: 19 18.296 1.834 0.374 0.876 1.000 0.833 CB 1.243 19 residues pruned to eliminate duplicates Z: 12 17.212 1.837 0.896 0.850 1.000 0.818 CB 1.104 12 residues pruned to eliminate duplicates Z: 21 18.985 1.801 0.516 0.785 1.000 0.750 CB 1.210 14 residues pruned to eliminate duplicates Z: 18 20.259 1.848 0.379 0.897 1.000 0.941 CA 1.381 18 residues pruned to eliminate duplicates Z: 31 37.475 1.981 0.882 0.908 0.967 0.500 CB 1.348 33 residues pruned to eliminate duplicates Z: 16 18.673 1.873 0.770 0.882 1.000 0.733 CB 1.052 16 residues pruned to eliminate duplicates Z: 25 25.987 1.866 0.637 0.862 1.000 0.583 CA 1.275 25 residues pruned to eliminate duplicates Z: 17 24.961 1.930 0.973 0.894 0.938 0.812 CA 1.254 17 residues pruned to eliminate duplicates Z: 22 27.113 1.908 1.006 0.895 0.905 0.619 CB 1.225 22 residues pruned to eliminate duplicates Z: 17 28.165 1.956 0.689 0.909 1.000 0.688 CA 1.512 17 residues pruned to eliminate duplicates Z: 10 11.140 1.892 0.164 0.865 1.000 1.000 CB 1.236 10 residues pruned to eliminate duplicates Z: 18 18.838 1.779 0.848 0.800 0.882 0.529 CB 1.211 18 residues pruned to eliminate duplicates Z: 25 24.062 1.844 0.697 0.880 0.958 0.667 CA 1.187 25 residues pruned to eliminate duplicates Z: 25 28.181 1.881 0.672 0.838 0.958 0.583 CB 1.427 25 residues pruned to eliminate duplicates Z: 17 28.947 1.912 1.308 0.912 1.000 0.500 CB 1.162 17 residues pruned to eliminate duplicates Z: 12 11.732 1.743 0.908 0.841 1.000 0.818 CA 0.793 12 residues pruned to eliminate duplicates Z: 18 25.680 1.842 0.706 0.921 1.000 0.824 CB 1.395 18 residues pruned to eliminate duplicates Z: 17 15.731 1.728 0.359 0.858 1.000 0.812 CB 1.233 17 residues pruned to eliminate duplicates Z: 21 21.380 1.816 0.664 0.752 0.950 0.550 CB 1.330 21 residues pruned to eliminate duplicates Z: 22 20.184 1.902 0.390 0.900 1.000 0.905 CB 1.190 22 residues pruned to eliminate duplicates Z: 10 18.449 2.006 0.932 0.892 1.000 0.667 CA 1.140 10 residues pruned to eliminate duplicates Z: 17 19.734 1.852 0.826 0.873 1.000 0.812 CA 1.062 16 residues pruned to eliminate duplicates Z: 18 22.605 1.941 0.685 0.906 1.000 0.882 CA 1.192 18 residues pruned to eliminate duplicates Z: 12 19.558 2.028 0.631 0.900 0.909 0.545 CB 1.401 12 residues pruned to eliminate duplicates Z: 15 22.241 1.907 0.659 0.908 1.000 0.929 CA 1.334 15 residues pruned to eliminate duplicates Z: 17 22.828 1.928 0.955 0.875 0.938 0.562 CB 1.175 17 residues pruned to eliminate duplicates Z: 16 22.348 1.952 0.589 0.915 1.000 0.733 CA 1.315 16 residues pruned to eliminate duplicates Z: 14 22.646 1.925 1.002 0.897 0.923 0.692 CB 1.264 14 residues pruned to eliminate duplicates Z: 19 27.004 1.930 0.734 0.923 1.000 0.667 CB 1.337 19 residues pruned to eliminate duplicates Z: 20 28.572 1.853 1.088 0.908 1.000 0.684 CB 1.203 21 residues pruned to eliminate duplicates Z: 17 24.738 1.926 0.956 0.903 1.000 0.500 CA 1.170 18 residues pruned to eliminate duplicates Z: 16 6.095 1.728 0.520 0.256 0.667 0.467 CB 1.189 6 residues pruned to eliminate duplicates Z: 16 25.704 1.868 0.912 0.907 1.000 0.867 CB 1.321 16 residues pruned to eliminate duplicates Z: 16 8.689 1.789 0.574 0.733 0.667 0.467 CB 0.969 16 residues pruned to eliminate duplicates Z: 16 17.651 1.810 0.752 0.797 0.933 0.533 CB 1.188 16 residues pruned to eliminate duplicates Z: 10 19.877 1.870 0.805 0.906 1.000 0.889 CB 1.396 12 residues pruned to eliminate duplicates Z: 29 29.439 1.926 1.009 0.896 0.893 0.464 CB 1.153 29 residues pruned to eliminate duplicates Z: 17 22.660 2.019 0.852 0.877 1.000 0.562 CB 1.101 17 residues pruned to eliminate duplicates Z: 24 31.473 1.925 0.853 0.879 1.000 0.609 CA 1.334 24 residues pruned to eliminate duplicates Z: 25 29.621 1.873 0.821 0.870 0.958 0.583 CB 1.351 25 residues pruned to eliminate duplicates Z: 10 7.301 1.530 0.864 0.362 0.778 0.444 C 1.273 10 residues pruned to eliminate duplicates Z: 9 12.592 1.809 0.740 0.869 1.000 0.875 CB 1.033 9 residues pruned to eliminate duplicates Z: 20 20.225 1.842 0.666 0.793 0.947 0.684 CB 1.234 20 residues pruned to eliminate duplicates Z: 16 21.710 1.979 0.467 0.913 0.933 0.667 CA 1.465 16 residues pruned to eliminate duplicates Z: 17 23.642 1.976 0.732 0.847 0.812 0.750 N 1.578 17 residues pruned to eliminate duplicates Z: 15 20.361 1.885 0.859 0.891 1.000 0.786 CB 1.116 15 residues pruned to eliminate duplicates Z: 19 17.413 1.780 0.275 0.853 0.944 0.778 CA 1.415 19 residues pruned to eliminate duplicates Z: 25 28.800 1.831 1.018 0.903 0.875 0.458 CA 1.296 25 residues pruned to eliminate duplicates Z: 23 15.208 1.706 0.730 0.771 0.818 0.500 CB 1.057 23 residues pruned to eliminate duplicates Z: 7 17.154 1.808 0.879 0.846 1.000 0.833 CB 1.531 7 residues pruned to eliminate duplicates Z: 15 26.296 2.011 0.829 0.938 0.857 0.714 CA 1.550 15 residues pruned to eliminate duplicates Z: 13 13.723 1.951 0.725 0.884 0.667 0.333 CB 1.275 13 residues pruned to eliminate duplicates Z: 21 15.596 1.786 0.322 0.818 1.000 0.900 CA 1.120 21 residues pruned to eliminate duplicates Z: 7 2.762 1.773 0.472 0.197 0.667 0.333 CB 0.930 Z: 11 10.312 1.826 0.730 0.825 0.900 0.400 CB 0.865 11 residues pruned to eliminate duplicates Z: 25 25.387 1.882 0.637 0.742 1.000 0.750 CA 1.355 27 residues pruned to eliminate duplicates Z: 7 4.145 1.738 0.563 0.364 0.500 0.500 N 1.443 7 residues pruned to eliminate duplicates Z: 11 15.344 1.870 0.537 0.751 0.900 0.400 CA 1.500 11 residues pruned to eliminate duplicates Z: 8 9.202 1.760 0.848 0.825 0.714 0.429 N 1.130 8 residues pruned to eliminate duplicates Z: 21 30.769 1.903 0.998 0.881 1.000 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 31 37.073 1.968 0.866 0.908 1.000 0.633 CB 1.309 31 residues pruned to eliminate duplicates Z: 17 19.474 1.988 0.909 0.903 0.938 0.688 CB 0.976 17 residues pruned to eliminate duplicates Z: 7 10.195 1.885 0.722 0.824 1.000 0.167 CB 0.969 Z: 21 26.655 1.989 0.966 0.915 1.000 0.550 CB 1.077 23 residues pruned to eliminate duplicates Z: 17 21.399 1.935 0.832 0.884 1.000 0.750 CB 1.090 17 residues pruned to eliminate duplicates Z: 25 26.440 1.857 0.576 0.885 1.000 0.792 CA 1.332 25 residues pruned to eliminate duplicates Z: 27 32.734 1.921 0.910 0.922 1.000 0.885 CA 1.231 27 residues pruned to eliminate duplicates Z: 11 15.787 1.586 0.817 0.790 1.000 0.600 N 1.343 11 residues pruned to eliminate duplicates Z: 18 21.813 1.759 0.872 0.849 1.000 0.824 CA 1.190 18 residues pruned to eliminate duplicates Z: 20 16.766 1.762 0.687 0.561 0.895 0.474 CA 1.363 20 residues pruned to eliminate duplicates Z: 15 17.747 1.974 0.356 0.931 1.000 1.000 CB 1.239 15 residues pruned to eliminate duplicates Z: 8 15.700 2.053 0.452 0.903 1.000 0.857 CA 1.419 8 residues pruned to eliminate duplicates Z: 95 54.499 1.946 1.022 0.757 0.915 0.426 CB 1.243 116 residues pruned to eliminate duplicates 10 1.674 1.453 0.239 0.199 0.667 0.444 CB 0.666 ? Z: 17 25.192 1.931 0.794 0.896 1.000 0.750 CA 1.302 17 residues pruned to eliminate duplicates Z: 24 11.671 1.684 0.336 0.543 0.913 0.435 CB 1.135 13 residues pruned to eliminate duplicates Z: 13 8.306 1.635 0.722 0.472 0.750 0.500 N 1.168 13 residues pruned to eliminate duplicates Z: 17 27.952 1.875 0.852 0.911 1.000 0.562 CA 1.426 17 residues pruned to eliminate duplicates Z: 14 16.069 1.740 0.709 0.809 0.923 0.385 CA 1.241 14 residues pruned to eliminate duplicates Z: 11 5.106 1.594 0.571 0.390 0.600 0.400 CA 1.208 11 residues pruned to eliminate duplicates Z: 12 9.941 1.640 0.289 0.805 1.000 0.455 CB 1.087 12 residues pruned to eliminate duplicates Z: 21 13.945 1.838 0.571 0.502 0.750 0.600 N 1.437 24 residues pruned to eliminate duplicates Z: 7 14.611 1.716 0.920 0.867 1.000 1.000 CA 1.324 7 residues pruned to eliminate duplicates Z: 9 10.622 1.653 0.933 0.863 0.875 0.750 CA 0.985 Z: 8 3.866 1.563 0.499 0.400 0.714 0.286 CB 0.970 8 residues pruned to eliminate duplicates Z: 13 18.652 1.915 0.720 0.909 1.000 0.833 CB 1.160 13 residues pruned to eliminate duplicates Z: 46 38.318 1.919 0.841 0.769 0.933 0.511 CB 1.365 47 residues pruned to eliminate duplicates Z: 25 26.588 1.839 0.818 0.863 0.958 0.708 CA 1.242 25 residues pruned to eliminate duplicates Z: 7 8.542 1.772 0.533 0.686 0.833 0.333 CB 1.299 16 residues pruned to eliminate duplicates Z: 20 14.424 1.776 0.709 0.657 0.842 0.526 CB 1.119 23 residues pruned to eliminate duplicates Z: 19 24.967 1.858 0.842 0.940 1.000 0.722 CB 1.194 19 residues pruned to eliminate duplicates Z: 13 24.174 1.816 1.136 0.891 1.000 0.500 CA 1.293 13 residues pruned to eliminate duplicates Z: 15 22.415 1.891 0.776 0.864 1.000 1.000 CB 1.308 15 residues pruned to eliminate duplicates Z: 8 14.579 1.897 0.934 0.824 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 7 20.805 1.969 0.989 0.848 1.000 1.000 CB 1.609 7 residues pruned to eliminate duplicates Z: 12 15.892 1.782 0.685 0.840 1.000 0.818 CA 1.191 12 residues pruned to eliminate duplicates Z: 16 17.427 1.793 0.870 0.686 0.867 0.667 CA 1.306 16 residues pruned to eliminate duplicates Z: 9 10.674 1.892 0.408 0.874 1.000 1.000 CB 1.031 9 residues pruned to eliminate duplicates Z: 6 2.012 1.258 0.258 0.199 0.800 0.600 CA 1.017 Z: 16 21.385 1.845 0.632 0.865 0.933 0.733 CA 1.439 16 residues pruned to eliminate duplicates Z: 30 17.167 1.876 0.550 0.557 0.862 0.483 CB 1.202 30 residues pruned to eliminate duplicates Z: 13 10.781 1.720 1.024 0.646 0.917 0.667 CA 0.851 13 residues pruned to eliminate duplicates Z: 19 17.263 1.846 0.420 0.910 1.000 0.833 CB 1.100 19 residues pruned to eliminate duplicates Z: 6 5.119 1.253 0.482 0.794 1.000 0.800 CA 0.953 Z: 18 29.781 2.039 0.931 0.914 1.000 0.824 CB 1.298 18 residues pruned to eliminate duplicates Z: 18 20.849 1.885 0.609 0.903 1.000 0.706 CB 1.188 18 residues pruned to eliminate duplicates Z: 20 14.858 1.848 0.478 0.698 0.895 0.368 CB 1.164 20 residues pruned to eliminate duplicates Z: 25 21.564 1.806 0.412 0.877 1.000 0.792 CA 1.253 25 residues pruned to eliminate duplicates Z: 13 11.837 1.676 0.579 0.785 0.917 0.667 CB 1.096 13 residues pruned to eliminate duplicates Z: 8 4.963 1.730 0.451 0.799 0.857 0.857 CB 0.671 8 residues pruned to eliminate duplicates Z: 7 3.790 1.476 0.433 0.461 0.833 0.667 CB 0.914 Z: 31 22.793 1.818 0.643 0.609 0.900 0.533 CB 1.396 32 residues pruned to eliminate duplicates Z: 10 8.376 1.860 0.390 0.344 1.000 0.333 N 1.280 10 residues pruned to eliminate duplicates Z: 16 31.754 1.989 0.899 0.928 1.000 0.533 CA 1.520 16 residues pruned to eliminate duplicates Z: 11 19.611 1.825 0.659 0.841 1.000 0.800 CB 1.527 11 residues pruned to eliminate duplicates 6 1.550 1.375 -0.137 0.298 0.800 0.600 CA 0.916 ? Z: 7 4.512 1.506 0.771 0.322 0.833 0.500 CA 1.009 7 residues pruned to eliminate duplicates Z: 10 4.277 1.283 0.465 0.348 0.889 0.444 CB 1.006 Z: 11 19.271 1.867 0.527 0.901 1.000 0.700 CA 1.525 11 residues pruned to eliminate duplicates Z: 18 16.398 1.872 0.527 0.658 0.824 0.588 CB 1.458 18 residues pruned to eliminate duplicates Z: 9 5.632 1.489 0.449 0.406 0.875 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 10 14.747 2.000 0.265 0.930 1.000 1.000 CB 1.358 10 residues pruned to eliminate duplicates Z: 11 10.042 1.639 0.695 0.489 0.900 0.400 CA 1.285 11 residues pruned to eliminate duplicates 196 residues left after pruning, divided into chains as follows: A: 10 B: 25 C: 92 D: 62 E: 7 CC for partial structure against native data = 39.21 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.791, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.806, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.821, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.823, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.827, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.828, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.828, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1435 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 26.371 2.001 0.877 0.898 1.000 0.818 CB 1.514 B: 25 42.172 2.245 0.837 0.883 1.000 0.750 CA 1.509 C: 21 35.603 2.078 0.924 0.936 0.950 0.950 CA 1.460 D: 26 41.917 2.174 0.933 0.893 0.960 0.680 CA 1.492 26 residues pruned to eliminate duplicates E: 12 13.472 1.993 0.392 0.823 0.818 0.545 CA 1.354 12 residues pruned to eliminate duplicates F: 24 41.092 2.257 1.032 0.844 0.913 0.565 CA 1.523 G: 24 35.980 2.269 0.689 0.889 0.957 0.870 CA 1.474 24 residues pruned to eliminate duplicates H: 10 24.359 2.180 0.749 0.860 1.000 0.667 CA 1.565 10 residues pruned to eliminate duplicates I: 22 42.028 2.347 0.870 0.927 0.952 0.762 CA 1.538 24 residues pruned to eliminate duplicates J: 15 37.064 2.110 1.204 0.916 1.000 0.786 CB 1.504 K: 11 21.854 2.066 0.780 0.876 0.900 0.700 CA 1.517 11 residues pruned to eliminate duplicates L: 66 51.880 2.208 0.713 0.712 0.954 0.708 CA 1.472 22 residues pruned to eliminate duplicates M: 25 35.913 2.215 0.647 0.902 1.000 0.708 CA 1.434 25 residues pruned to eliminate duplicates N: 26 45.450 2.180 0.886 0.892 1.000 0.560 CA 1.588 25 residues pruned to eliminate duplicates O: 16 32.836 2.034 0.963 0.894 0.933 0.800 CA 1.631 15 residues pruned to eliminate duplicates P: 27 35.350 2.107 0.658 0.892 1.000 0.731 CA 1.426 27 residues pruned to eliminate duplicates Q: 32 56.581 2.234 1.089 0.921 1.000 0.742 CA 1.533 16 residues pruned to eliminate duplicates R: 20 43.304 2.240 0.988 0.922 1.000 0.737 CA 1.569 20 residues pruned to eliminate duplicates S: 31 51.799 2.243 1.012 0.906 0.967 0.633 CA 1.542 31 residues pruned to eliminate duplicates T: 22 27.081 2.121 0.699 0.907 0.810 0.429 CA 1.440 22 residues pruned to eliminate duplicates U: 10 20.634 2.134 0.500 0.881 1.000 0.889 CA 1.556 11 residues pruned to eliminate duplicates V: 20 24.782 2.092 0.374 0.944 1.000 0.895 CA 1.370 20 residues pruned to eliminate duplicates W: 18 42.148 2.209 1.057 0.952 1.000 0.941 CA 1.549 19 residues pruned to eliminate duplicates X: 12 24.640 2.116 0.823 0.856 0.909 0.545 CA 1.563 14 residues pruned to eliminate duplicates Y: 13 26.719 2.017 0.823 0.885 1.000 0.583 CA 1.514 13 residues pruned to eliminate duplicates Z: 20 32.264 2.061 0.774 0.913 1.000 0.684 CB 1.432 18 residues pruned to eliminate duplicates Z: 25 42.823 2.229 0.891 0.890 1.000 0.708 CA 1.492 25 residues pruned to eliminate duplicates Z: 12 16.086 2.003 0.644 0.809 0.818 0.636 CA 1.376 12 residues pruned to eliminate duplicates Z: 20 21.736 2.097 0.585 0.863 0.895 0.789 CA 1.230 20 residues pruned to eliminate duplicates Z: 12 28.778 2.124 0.942 0.852 1.000 0.818 CA 1.556 12 residues pruned to eliminate duplicates Z: 21 43.214 2.311 0.906 0.896 1.000 0.850 CA 1.572 21 residues pruned to eliminate duplicates Z: 13 31.614 2.266 0.766 0.924 1.000 0.500 CA 1.602 13 residues pruned to eliminate duplicates Z: 12 34.779 2.198 1.018 0.888 1.000 0.182 CA 1.702 12 residues pruned to eliminate duplicates Z: 16 23.904 2.021 0.854 0.829 0.933 0.600 CB 1.328 16 residues pruned to eliminate duplicates Z: 13 31.143 2.215 0.986 0.880 0.917 0.500 CA 1.616 13 residues pruned to eliminate duplicates Z: 23 46.936 2.238 1.145 0.941 1.000 0.727 CA 1.446 Z: 32 54.375 2.218 1.055 0.892 0.968 0.387 CB 1.591 32 residues pruned to eliminate duplicates Z: 22 41.495 2.364 0.889 0.899 0.905 0.524 CA 1.601 22 residues pruned to eliminate duplicates Z: 21 30.849 2.063 0.880 0.816 0.950 0.800 CA 1.422 Z: 30 50.002 2.236 1.272 0.935 0.931 0.517 CB 1.368 22 residues pruned to eliminate duplicates Z: 19 31.616 2.188 0.606 0.950 1.000 0.944 CA 1.463 20 residues pruned to eliminate duplicates Z: 20 42.049 2.146 1.117 0.905 1.000 0.737 CB 1.512 22 residues pruned to eliminate duplicates Z: 16 28.912 2.200 0.961 0.848 0.867 0.667 CA 1.481 16 residues pruned to eliminate duplicates Z: 25 50.075 2.204 1.296 0.938 0.917 0.417 CB 1.533 25 residues pruned to eliminate duplicates Z: 24 40.215 2.167 0.821 0.945 1.000 0.826 CA 1.471 24 residues pruned to eliminate duplicates Z: 19 30.315 2.182 0.565 0.935 1.000 0.778 CA 1.458 24 residues pruned to eliminate duplicates Z: 23 38.994 2.336 0.715 0.911 0.955 0.682 CA 1.541 23 residues pruned to eliminate duplicates Z: 23 33.181 2.272 0.769 0.877 0.955 0.682 CA 1.339 23 residues pruned to eliminate duplicates Z: 22 35.161 2.332 0.685 0.907 0.952 0.667 CA 1.457 22 residues pruned to eliminate duplicates Z: 21 24.793 2.070 0.532 0.896 0.900 0.900 CA 1.392 21 residues pruned to eliminate duplicates Z: 12 27.625 2.156 0.963 0.835 0.909 0.364 CA 1.622 12 residues pruned to eliminate duplicates Z: 26 45.027 2.172 0.925 0.900 1.000 0.560 CA 1.539 26 residues pruned to eliminate duplicates Z: 12 26.126 2.154 0.896 0.844 0.909 0.636 CA 1.579 12 residues pruned to eliminate duplicates Z: 25 44.181 2.223 0.957 0.914 0.958 0.708 CA 1.530 25 residues pruned to eliminate duplicates Z: 18 27.247 2.157 0.584 0.919 0.941 0.706 CA 1.448 18 residues pruned to eliminate duplicates Z: 17 33.248 2.162 0.931 0.904 0.938 0.625 CB 1.513 17 residues pruned to eliminate duplicates Z: 32 57.639 2.189 1.241 0.925 0.968 0.645 CB 1.531 31 residues pruned to eliminate duplicates Z: 20 39.732 2.164 0.960 0.920 1.000 0.632 CB 1.514 20 residues pruned to eliminate duplicates Z: 24 39.520 2.275 0.874 0.869 0.913 0.609 CA 1.546 24 residues pruned to eliminate duplicates Z: 20 34.775 2.235 0.746 0.918 1.000 0.632 CA 1.442 20 residues pruned to eliminate duplicates Z: 24 47.369 2.273 0.983 0.942 1.000 0.696 CA 1.520 26 residues pruned to eliminate duplicates Z: 25 34.555 2.130 0.861 0.919 0.917 0.750 CA 1.368 25 residues pruned to eliminate duplicates Z: 23 46.563 2.172 1.206 0.926 1.000 0.591 CB 1.454 23 residues pruned to eliminate duplicates Z: 21 30.742 2.082 0.712 0.883 0.950 0.750 CA 1.467 21 residues pruned to eliminate duplicates Z: 14 23.488 2.024 0.809 0.804 0.923 0.769 CA 1.477 14 residues pruned to eliminate duplicates Z: 21 29.085 2.092 0.655 0.810 1.000 0.650 CA 1.434 21 residues pruned to eliminate duplicates Z: 22 25.210 2.038 0.662 0.794 0.952 0.762 CA 1.318 22 residues pruned to eliminate duplicates Z: 23 39.567 2.292 0.924 0.882 0.909 0.545 CA 1.523 23 residues pruned to eliminate duplicates Z: 13 23.969 2.136 0.834 0.902 0.833 0.333 CB 1.513 13 residues pruned to eliminate duplicates Z: 22 35.234 2.189 0.836 0.937 1.000 0.810 CA 1.332 22 residues pruned to eliminate duplicates Z: 19 30.417 2.146 0.632 0.941 1.000 0.722 CA 1.421 19 residues pruned to eliminate duplicates Z: 7 9.852 1.855 0.227 0.732 1.000 0.667 CA 1.435 7 residues pruned to eliminate duplicates Z: 23 37.910 2.329 0.638 0.895 0.955 0.545 CB 1.591 23 residues pruned to eliminate duplicates Z: 31 58.581 2.237 1.146 0.938 1.000 0.467 CA 1.549 32 residues pruned to eliminate duplicates Z: 19 27.647 2.250 0.410 0.912 1.000 0.833 CA 1.454 19 residues pruned to eliminate duplicates Z: 20 38.325 2.163 1.226 0.847 0.895 0.421 CB 1.515 20 residues pruned to eliminate duplicates Z: 30 48.201 2.188 1.127 0.930 0.897 0.586 CB 1.500 30 residues pruned to eliminate duplicates Z: 14 33.239 2.195 0.909 0.902 1.000 0.846 CA 1.570 14 residues pruned to eliminate duplicates Z: 25 43.283 2.221 1.018 0.892 0.958 0.625 CA 1.478 25 residues pruned to eliminate duplicates Z: 19 36.556 2.175 0.968 0.812 1.000 0.667 CA 1.534 21 residues pruned to eliminate duplicates Z: 25 34.342 2.203 0.571 0.909 1.000 0.833 CA 1.438 25 residues pruned to eliminate duplicates Z: 17 34.689 2.238 0.807 0.926 0.938 0.500 CA 1.604 18 residues pruned to eliminate duplicates Z: 31 42.642 2.236 0.698 0.926 0.967 0.933 CA 1.488 31 residues pruned to eliminate duplicates Z: 21 46.184 2.254 1.107 0.906 1.000 0.400 CA 1.547 21 residues pruned to eliminate duplicates Z: 22 38.725 2.351 0.718 0.887 0.952 0.619 CA 1.584 22 residues pruned to eliminate duplicates Z: 12 21.878 2.067 0.677 0.833 1.000 0.455 CA 1.428 12 residues pruned to eliminate duplicates Z: 18 30.300 2.235 0.544 0.944 1.000 0.765 CA 1.475 18 residues pruned to eliminate duplicates Z: 19 44.729 2.202 1.170 0.958 1.000 0.778 CA 1.513 19 residues pruned to eliminate duplicates Z: 19 21.079 2.158 0.489 0.887 0.889 0.833 CA 1.254 19 residues pruned to eliminate duplicates Z: 31 39.226 2.112 0.879 0.898 0.900 0.400 CB 1.435 31 residues pruned to eliminate duplicates Z: 19 30.194 2.193 0.674 0.921 0.944 0.778 CA 1.445 19 residues pruned to eliminate duplicates Z: 25 28.586 2.204 0.405 0.900 1.000 0.958 CA 1.346 25 residues pruned to eliminate duplicates Z: 18 28.010 2.194 0.560 0.930 0.941 0.706 CA 1.475 18 residues pruned to eliminate duplicates Z: 32 44.296 2.183 0.927 0.881 0.968 0.516 CB 1.416 32 residues pruned to eliminate duplicates Z: 23 52.716 2.192 1.303 0.944 1.000 0.545 CB 1.542 23 residues pruned to eliminate duplicates Z: 23 48.308 2.221 1.141 0.942 1.000 0.773 CA 1.502 23 residues pruned to eliminate duplicates Z: 32 48.083 2.220 0.953 0.903 0.903 0.484 CA 1.572 32 residues pruned to eliminate duplicates Z: 13 24.292 2.109 0.868 0.938 0.917 0.500 CB 1.351 13 residues pruned to eliminate duplicates Z: 18 31.533 2.224 0.925 0.920 0.824 0.529 CA 1.527 17 residues pruned to eliminate duplicates Z: 22 40.019 2.244 0.846 0.948 0.952 0.714 CA 1.529 22 residues pruned to eliminate duplicates Z: 16 28.551 2.031 0.827 0.893 1.000 0.867 CA 1.426 16 residues pruned to eliminate duplicates Z: 26 45.827 2.150 0.897 0.928 1.000 0.720 CA 1.573 26 residues pruned to eliminate duplicates Z: 15 43.176 2.302 1.170 0.903 1.000 0.571 CA 1.646 15 residues pruned to eliminate duplicates Z: 25 36.244 2.188 0.686 0.902 1.000 0.875 CA 1.430 25 residues pruned to eliminate duplicates Z: 20 26.842 2.088 0.517 0.930 0.947 0.842 CA 1.435 20 residues pruned to eliminate duplicates Z: 25 41.994 2.234 0.808 0.904 1.000 0.750 CA 1.511 25 residues pruned to eliminate duplicates Z: 16 24.588 2.057 0.820 0.843 0.867 0.533 CA 1.457 16 residues pruned to eliminate duplicates Z: 47 55.215 2.230 0.966 0.785 0.978 0.674 CA 1.477 47 residues pruned to eliminate duplicates Z: 23 34.960 2.054 0.952 0.825 1.000 0.727 CA 1.403 21 residues pruned to eliminate duplicates Z: 29 35.671 2.117 0.719 0.925 0.964 0.821 CA 1.348 29 residues pruned to eliminate duplicates Z: 22 28.348 2.002 0.702 0.844 1.000 0.714 CA 1.351 22 residues pruned to eliminate duplicates Z: 13 15.424 1.766 0.648 0.854 0.917 0.583 CB 1.232 11 residues pruned to eliminate duplicates Z: 21 30.572 2.090 0.811 0.839 1.000 0.750 CA 1.348 21 residues pruned to eliminate duplicates Z: 26 39.904 2.080 1.038 0.906 1.000 0.640 CA 1.339 26 residues pruned to eliminate duplicates Z: 22 29.143 2.078 0.767 0.785 0.905 0.524 CA 1.490 22 residues pruned to eliminate duplicates Z: 26 39.097 2.160 0.856 0.918 0.960 0.600 CA 1.432 26 residues pruned to eliminate duplicates Z: 82 60.830 2.234 0.721 0.761 0.938 0.765 CA 1.486 82 residues pruned to eliminate duplicates Z: 16 28.265 2.066 0.996 0.874 0.933 0.533 CB 1.380 16 residues pruned to eliminate duplicates Z: 26 45.345 2.195 0.982 0.888 1.000 0.520 CA 1.501 26 residues pruned to eliminate duplicates Z: 24 35.913 2.219 0.742 0.782 1.000 0.696 CA 1.511 22 residues pruned to eliminate duplicates Z: 25 31.112 1.949 0.869 0.818 1.000 0.708 CA 1.323 25 residues pruned to eliminate duplicates Z: 14 31.374 2.119 0.903 0.911 1.000 0.615 CB 1.529 14 residues pruned to eliminate duplicates Z: 19 44.161 2.199 1.149 0.947 1.000 0.833 CB 1.523 19 residues pruned to eliminate duplicates Z: 18 20.921 2.092 0.331 0.935 1.000 0.941 CA 1.269 18 residues pruned to eliminate duplicates Z: 23 23.489 1.926 0.558 0.869 0.955 0.818 CA 1.277 23 residues pruned to eliminate duplicates Z: 32 51.459 2.223 0.950 0.926 1.000 0.774 CA 1.496 31 residues pruned to eliminate duplicates Z: 25 28.096 2.056 0.713 0.918 1.000 0.875 CA 1.148 25 residues pruned to eliminate duplicates Z: 12 12.791 1.989 0.091 0.900 0.909 0.636 CB 1.397 12 residues pruned to eliminate duplicates Z: 22 41.149 2.383 0.945 0.919 0.905 0.619 CA 1.509 22 residues pruned to eliminate duplicates Z: 21 32.443 2.106 0.996 0.853 0.950 0.600 CA 1.343 21 residues pruned to eliminate duplicates Z: 80 58.560 2.213 0.668 0.744 0.962 0.734 CA 1.490 80 residues pruned to eliminate duplicates Z: 26 46.927 2.139 1.133 0.947 0.960 0.480 CA 1.481 26 residues pruned to eliminate duplicates Z: 30 47.747 2.262 0.844 0.939 0.966 0.793 CA 1.531 30 residues pruned to eliminate duplicates Z: 19 35.029 2.173 0.886 0.944 1.000 0.944 CA 1.395 19 residues pruned to eliminate duplicates Z: 20 39.017 2.123 1.117 0.935 0.947 0.579 CA 1.465 20 residues pruned to eliminate duplicates Z: 18 29.417 2.169 0.717 0.915 0.941 0.588 CA 1.439 18 residues pruned to eliminate duplicates Z: 23 42.802 2.284 0.977 0.916 0.955 0.727 CA 1.495 23 residues pruned to eliminate duplicates Z: 18 24.884 2.076 0.598 0.856 0.941 0.882 CA 1.426 18 residues pruned to eliminate duplicates Z: 19 32.895 2.185 1.043 0.903 0.889 0.389 CA 1.393 19 residues pruned to eliminate duplicates Z: 26 43.702 2.177 0.947 0.909 0.960 0.640 CA 1.524 26 residues pruned to eliminate duplicates Z: 23 52.662 2.228 1.293 0.944 1.000 0.591 CA 1.522 23 residues pruned to eliminate duplicates Z: 16 24.682 2.031 0.619 0.882 1.000 0.933 CA 1.402 16 residues pruned to eliminate duplicates Z: 100 78.531 2.157 1.037 0.702 0.949 0.545 CB 1.573 95 residues pruned to eliminate duplicates Z: 15 22.053 2.099 0.877 0.843 0.786 0.500 CA 1.418 15 residues pruned to eliminate duplicates Z: 16 34.507 2.251 0.983 0.924 0.933 0.467 CA 1.501 16 residues pruned to eliminate duplicates Z: 22 32.467 2.138 0.822 0.812 0.952 0.619 CA 1.456 22 residues pruned to eliminate duplicates Z: 15 34.716 2.132 0.951 0.900 1.000 0.643 CA 1.593 15 residues pruned to eliminate duplicates Z: 10 19.796 2.189 0.461 0.871 1.000 0.889 CA 1.505 10 residues pruned to eliminate duplicates Z: 18 34.169 2.201 0.866 0.902 0.941 0.588 CA 1.530 18 residues pruned to eliminate duplicates Z: 88 57.825 2.161 0.857 0.731 0.897 0.632 CA 1.400 76 residues pruned to eliminate duplicates Z: 62 53.526 2.261 0.707 0.746 0.967 0.738 CA 1.473 62 residues pruned to eliminate duplicates Z: 25 43.404 2.180 0.955 0.884 1.000 0.375 CA 1.502 25 residues pruned to eliminate duplicates Z: 23 30.669 1.976 0.840 0.805 1.000 0.545 CA 1.378 23 residues pruned to eliminate duplicates Z: 19 19.981 2.095 0.227 0.953 1.000 0.944 CA 1.261 19 residues pruned to eliminate duplicates Z: 15 27.649 2.102 1.002 0.884 0.857 0.429 CB 1.479 15 residues pruned to eliminate duplicates Z: 30 53.628 2.251 1.302 0.931 0.931 0.517 CB 1.442 30 residues pruned to eliminate duplicates Z: 25 30.123 2.189 0.494 0.871 0.958 0.750 CA 1.431 25 residues pruned to eliminate duplicates Z: 18 26.473 2.156 0.639 0.901 0.882 0.529 CA 1.470 18 residues pruned to eliminate duplicates Z: 25 35.883 2.229 0.696 0.880 1.000 0.750 CA 1.404 25 residues pruned to eliminate duplicates Z: 32 49.818 2.124 1.221 0.922 0.968 0.548 CB 1.378 32 residues pruned to eliminate duplicates Z: 48 54.762 2.300 0.801 0.785 0.957 0.638 CA 1.567 48 residues pruned to eliminate duplicates Z: 25 46.140 2.251 1.041 0.892 1.000 0.667 CA 1.472 25 residues pruned to eliminate duplicates 7 1.607 1.519 -0.321 0.262 1.000 0.667 CB 0.835 ? Z: 19 40.696 2.129 1.157 0.929 0.944 0.722 CA 1.548 19 residues pruned to eliminate duplicates Z: 21 45.840 2.408 0.984 0.936 0.950 0.900 CA 1.573 21 residues pruned to eliminate duplicates Z: 32 41.807 2.137 0.768 0.911 1.000 0.871 CA 1.409 32 residues pruned to eliminate duplicates Z: 24 38.602 2.217 0.777 0.891 1.000 0.783 CA 1.469 24 residues pruned to eliminate duplicates Z: 9 17.925 2.016 1.054 0.827 0.750 0.375 CB 1.537 9 residues pruned to eliminate duplicates Z: 32 40.832 2.140 0.894 0.894 0.968 0.742 CA 1.342 32 residues pruned to eliminate duplicates Z: 16 22.350 1.986 0.838 0.744 0.867 0.400 CB 1.466 16 residues pruned to eliminate duplicates Z: 62 67.425 2.297 0.935 0.813 0.934 0.689 CA 1.584 86 residues pruned to eliminate duplicates Z: 9 2.867 1.755 0.355 0.226 0.625 0.375 CB 0.940 Z: 63 59.818 2.191 1.088 0.697 0.919 0.565 CB 1.509 63 residues pruned to eliminate duplicates Z: 25 29.075 2.187 0.417 0.916 1.000 0.917 CA 1.353 Z: 25 35.374 2.206 0.663 0.871 1.000 0.750 CA 1.435 25 residues pruned to eliminate duplicates Z: 29 32.484 2.075 0.640 0.921 0.929 0.786 CA 1.367 29 residues pruned to eliminate duplicates Z: 14 28.423 2.131 0.921 0.901 1.000 0.846 CA 1.374 14 residues pruned to eliminate duplicates Z: 19 31.855 2.149 0.838 0.942 1.000 0.833 CA 1.319 19 residues pruned to eliminate duplicates Z: 17 18.647 2.067 0.791 0.619 0.938 0.812 CA 1.200 17 residues pruned to eliminate duplicates Z: 19 32.960 2.178 0.707 0.935 1.000 0.833 CA 1.456 19 residues pruned to eliminate duplicates Z: 21 33.371 2.112 0.739 0.830 1.000 0.650 CA 1.528 21 residues pruned to eliminate duplicates Z: 14 7.727 1.745 0.480 0.528 0.769 0.692 CB 1.049 14 residues pruned to eliminate duplicates Z: 8 2.541 1.263 0.496 0.300 0.714 0.429 CB 0.889 Z: 24 44.563 2.205 1.094 0.900 1.000 0.565 CA 1.437 24 residues pruned to eliminate duplicates Z: 24 41.082 2.216 0.821 0.906 0.957 0.739 CA 1.578 25 residues pruned to eliminate duplicates Z: 10 4.909 1.484 0.425 0.472 0.889 0.333 CB 0.895 Z: 23 41.149 2.309 0.949 0.929 0.955 0.636 CA 1.430 23 residues pruned to eliminate duplicates Z: 49 49.884 2.211 0.918 0.743 0.896 0.750 CA 1.525 58 residues pruned to eliminate duplicates Z: 29 43.373 2.223 1.001 0.944 0.964 0.571 CB 1.324 29 residues pruned to eliminate duplicates Z: 10 9.810 1.899 0.433 0.394 0.889 0.444 CA 1.513 10 residues pruned to eliminate duplicates Z: 19 39.219 2.150 0.874 0.913 1.000 0.444 CA 1.623 19 residues pruned to eliminate duplicates Z: 120 74.784 2.202 0.751 0.766 0.941 0.739 CA 1.492 120 residues pruned to eliminate duplicates Z: 17 19.141 2.084 0.336 0.865 1.000 0.875 CA 1.259 17 residues pruned to eliminate duplicates Z: 77 69.029 2.241 0.886 0.755 0.974 0.684 CA 1.533 80 residues pruned to eliminate duplicates Z: 6 3.840 1.905 0.321 0.287 0.600 0.400 CA 1.445 6 residues pruned to eliminate duplicates Z: 25 33.156 2.122 0.718 0.849 0.958 0.625 CA 1.436 25 residues pruned to eliminate duplicates Z: 23 38.033 2.266 0.859 0.858 0.909 0.727 CA 1.559 23 residues pruned to eliminate duplicates Z: 13 26.323 2.168 0.780 0.905 1.000 0.750 CA 1.401 13 residues pruned to eliminate duplicates Z: 11 15.088 1.889 0.621 0.875 1.000 0.800 CB 1.133 11 residues pruned to eliminate duplicates Z: 6 7.847 1.490 0.672 0.874 1.000 1.000 CA 1.025 6 residues pruned to eliminate duplicates Z: 27 26.730 2.040 0.746 0.569 0.885 0.615 CA 1.557 27 residues pruned to eliminate duplicates Z: 9 8.821 1.751 0.412 0.686 0.750 0.375 CB 1.417 9 residues pruned to eliminate duplicates Z: 29 31.319 2.099 0.743 0.758 0.929 0.821 CA 1.385 29 residues pruned to eliminate duplicates Z: 17 27.935 2.148 0.926 0.779 0.938 0.625 CA 1.408 17 residues pruned to eliminate duplicates Z: 30 17.072 1.931 0.587 0.416 0.897 0.552 CA 1.260 30 residues pruned to eliminate duplicates Z: 56 41.692 2.134 0.696 0.663 0.909 0.636 CB 1.469 56 residues pruned to eliminate duplicates Z: 6 2.761 1.121 0.478 0.789 0.800 0.600 N 0.723 Z: 7 2.832 1.513 0.289 0.373 0.667 0.500 C 1.018 Z: 120 80.765 2.211 0.854 0.747 0.908 0.462 CA 1.597 120 residues pruned to eliminate duplicates Z: 17 37.779 2.285 0.974 0.950 0.875 0.562 CA 1.651 17 residues pruned to eliminate duplicates Z: 7 2.320 1.454 0.828 0.243 0.500 0.333 CB 0.959 Z: 41 34.302 2.053 0.819 0.695 0.875 0.575 CA 1.389 41 residues pruned to eliminate duplicates Z: 50 63.751 2.263 1.139 0.792 0.918 0.429 CB 1.586 50 residues pruned to eliminate duplicates Z: 7 5.462 1.521 0.460 0.522 1.000 0.667 CA 0.983 7 residues pruned to eliminate duplicates Z: 85 65.301 2.211 0.749 0.750 0.976 0.750 CA 1.510 85 residues pruned to eliminate duplicates Z: 49 52.507 2.237 1.048 0.728 0.896 0.458 CB 1.503 49 residues pruned to eliminate duplicates Z: 25 31.522 2.167 0.530 0.896 1.000 0.958 CA 1.390 25 residues pruned to eliminate duplicates Z: 27 23.828 2.106 0.538 0.544 0.962 0.577 CA 1.437 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 36.280 2.156 0.913 0.921 0.947 0.684 CA 1.499 20 residues pruned to eliminate duplicates Z: 18 34.134 2.181 0.991 0.927 0.941 0.529 CB 1.419 18 residues pruned to eliminate duplicates Z: 47 55.504 2.133 1.003 0.858 0.978 0.717 CA 1.441 43 residues pruned to eliminate duplicates Z: 19 40.065 2.110 1.215 0.942 0.944 0.611 CB 1.484 19 residues pruned to eliminate duplicates Z: 22 33.585 2.074 1.080 0.859 0.905 0.667 CB 1.381 22 residues pruned to eliminate duplicates Z: 21 36.344 2.104 1.121 0.866 0.950 0.900 CA 1.403 21 residues pruned to eliminate duplicates Z: 80 68.596 2.228 0.874 0.767 0.949 0.671 CA 1.536 80 residues pruned to eliminate duplicates Z: 21 31.571 2.044 0.936 0.874 0.900 0.550 CB 1.442 21 residues pruned to eliminate duplicates Z: 26 37.802 2.204 0.704 0.852 1.000 0.760 CA 1.488 26 residues pruned to eliminate duplicates Z: 27 41.840 2.152 0.863 0.851 1.000 0.692 CA 1.515 27 residues pruned to eliminate duplicates Z: 25 36.481 2.236 0.734 0.868 0.917 0.708 CA 1.532 25 residues pruned to eliminate duplicates Z: 27 37.092 2.153 0.805 0.826 1.000 0.731 CA 1.411 27 residues pruned to eliminate duplicates Z: 25 41.667 2.248 0.938 0.892 0.958 0.917 CA 1.464 25 residues pruned to eliminate duplicates Z: 24 36.576 2.251 0.697 0.888 1.000 0.696 CA 1.438 24 residues pruned to eliminate duplicates Z: 25 43.641 2.257 0.976 0.886 0.958 0.750 CA 1.504 25 residues pruned to eliminate duplicates Z: 25 41.697 2.217 0.855 0.876 1.000 0.792 CA 1.504 25 residues pruned to eliminate duplicates Z: 25 40.449 2.244 0.692 0.872 1.000 0.667 CA 1.585 25 residues pruned to eliminate duplicates Z: 26 42.336 2.186 0.879 0.867 1.000 0.640 CA 1.508 26 residues pruned to eliminate duplicates Z: 25 43.427 2.252 0.868 0.878 1.000 0.708 CA 1.529 25 residues pruned to eliminate duplicates Z: 27 35.841 2.159 0.750 0.803 0.962 0.577 CA 1.484 27 residues pruned to eliminate duplicates Z: 26 44.964 2.192 0.960 0.903 1.000 0.800 CA 1.492 26 residues pruned to eliminate duplicates Z: 28 37.399 2.123 0.858 0.787 0.963 0.667 CA 1.472 28 residues pruned to eliminate duplicates Z: 26 40.499 2.160 0.992 0.832 0.960 0.480 CA 1.472 26 residues pruned to eliminate duplicates Z: 25 42.666 2.211 0.865 0.890 0.958 0.458 CA 1.586 25 residues pruned to eliminate duplicates Z: 27 42.436 2.154 0.826 0.876 1.000 0.577 CB 1.539 27 residues pruned to eliminate duplicates Z: 25 47.344 2.258 0.954 0.888 1.000 0.542 CA 1.578 25 residues pruned to eliminate duplicates Z: 27 42.421 2.141 0.903 0.839 1.000 0.346 CA 1.524 27 residues pruned to eliminate duplicates Z: 26 39.624 2.169 0.928 0.825 0.960 0.560 CA 1.490 26 residues pruned to eliminate duplicates Z: 25 42.872 2.260 0.910 0.890 0.958 0.625 CA 1.523 25 residues pruned to eliminate duplicates Z: 27 40.403 2.156 0.875 0.828 1.000 0.615 CA 1.476 27 residues pruned to eliminate duplicates Z: 25 44.201 2.204 0.998 0.883 1.000 0.542 CA 1.482 25 residues pruned to eliminate duplicates Z: 45 52.090 2.223 0.873 0.767 0.955 0.727 CA 1.560 45 residues pruned to eliminate duplicates Z: 188 98.038 2.227 0.758 0.758 0.963 0.738 CA 1.513 188 residues pruned to eliminate duplicates Z: 108 74.688 2.206 0.824 0.759 0.953 0.682 CA 1.495 108 residues pruned to eliminate duplicates Z: 83 67.493 2.242 0.784 0.786 0.963 0.732 CA 1.504 83 residues pruned to eliminate duplicates Z: 45 54.046 2.246 0.990 0.770 0.932 0.614 CA 1.540 45 residues pruned to eliminate duplicates Z: 86 64.457 2.228 0.854 0.707 0.941 0.659 CA 1.489 86 residues pruned to eliminate duplicates Z: 46 50.853 2.213 0.905 0.763 0.956 0.778 CA 1.490 46 residues pruned to eliminate duplicates Z: 50 51.754 2.248 0.899 0.751 0.980 0.633 CA 1.414 50 residues pruned to eliminate duplicates Z: 101 68.401 2.204 0.769 0.752 0.960 0.710 CA 1.460 101 residues pruned to eliminate duplicates Z: 47 49.447 2.217 0.886 0.786 0.957 0.848 CA 1.417 47 residues pruned to eliminate duplicates Z: 77 57.964 2.256 0.707 0.778 0.947 0.816 CA 1.426 77 residues pruned to eliminate duplicates Z: 76 58.650 2.263 0.721 0.774 0.947 0.773 CA 1.441 76 residues pruned to eliminate duplicates Z: 82 76.161 2.269 0.942 0.793 0.975 0.741 CA 1.523 82 residues pruned to eliminate duplicates Z: 82 66.324 2.255 0.812 0.791 0.951 0.753 CA 1.470 82 residues pruned to eliminate duplicates Z: 64 56.342 2.185 0.865 0.768 0.968 0.619 CA 1.419 66 residues pruned to eliminate duplicates Z: 23 26.225 2.045 0.710 0.831 0.955 0.727 CA 1.258 23 residues pruned to eliminate duplicates Z: 78 60.070 2.246 0.753 0.782 0.987 0.766 CA 1.374 78 residues pruned to eliminate duplicates Z: 161 87.942 2.223 0.830 0.734 0.931 0.756 CA 1.487 161 residues pruned to eliminate duplicates Z: 65 39.913 2.105 0.857 0.641 0.891 0.641 CA 1.256 65 residues pruned to eliminate duplicates Z: 54 58.375 2.235 0.986 0.790 0.962 0.698 CA 1.454 54 residues pruned to eliminate duplicates Z: 75 70.699 2.292 0.947 0.784 0.986 0.730 CA 1.454 75 residues pruned to eliminate duplicates Z: 44 55.057 2.268 0.994 0.767 0.977 0.721 CA 1.500 44 residues pruned to eliminate duplicates Z: 164 97.735 2.240 0.840 0.765 0.963 0.718 CA 1.524 164 residues pruned to eliminate duplicates Z: 52 53.278 2.218 0.924 0.706 0.961 0.667 CA 1.509 52 residues pruned to eliminate duplicates Z: 62 61.537 2.255 0.856 0.830 0.967 0.787 CA 1.463 62 residues pruned to eliminate duplicates Z: 60 52.346 2.211 0.880 0.717 0.966 0.695 CA 1.395 60 residues pruned to eliminate duplicates Z: 48 50.704 2.190 0.978 0.760 1.000 0.787 CA 1.355 48 residues pruned to eliminate duplicates Z: 61 62.869 2.246 0.889 0.822 0.983 0.767 CA 1.472 61 residues pruned to eliminate duplicates Z: 79 65.739 2.244 0.890 0.764 0.987 0.718 CA 1.406 79 residues pruned to eliminate duplicates Z: 82 59.109 2.209 0.798 0.727 0.975 0.716 CA 1.381 82 residues pruned to eliminate duplicates Z: 53 55.436 2.229 0.918 0.775 0.942 0.731 CA 1.497 53 residues pruned to eliminate duplicates Z: 82 73.482 2.280 0.937 0.791 0.951 0.741 CA 1.507 82 residues pruned to eliminate duplicates Z: 52 56.303 2.258 0.927 0.782 0.980 0.706 CA 1.442 52 residues pruned to eliminate duplicates Z: 98 72.091 2.191 0.841 0.753 0.959 0.639 CA 1.511 98 residues pruned to eliminate duplicates Z: 46 60.086 2.262 1.048 0.789 0.978 0.711 CA 1.534 46 residues pruned to eliminate duplicates Z: 179 98.465 2.236 0.757 0.765 0.978 0.753 CA 1.519 179 residues pruned to eliminate duplicates Z: 83 64.637 2.226 0.832 0.789 0.951 0.695 CA 1.427 83 residues pruned to eliminate duplicates Z: 47 55.080 2.209 0.965 0.772 0.978 0.630 CA 1.503 47 residues pruned to eliminate duplicates Z: 71 65.754 2.267 0.924 0.765 0.943 0.671 CA 1.510 71 residues pruned to eliminate duplicates Z: 101 74.536 2.223 0.821 0.774 0.950 0.670 CA 1.521 101 residues pruned to eliminate duplicates Z: 108 74.896 2.213 0.843 0.743 0.953 0.673 CA 1.499 108 residues pruned to eliminate duplicates Z: 180 93.348 2.203 0.799 0.768 0.927 0.693 CA 1.497 180 residues pruned to eliminate duplicates Z: 29 35.414 2.208 0.738 0.735 0.929 0.607 CA 1.521 29 residues pruned to eliminate duplicates Z: 48 39.596 2.152 0.704 0.699 0.936 0.745 CA 1.404 48 residues pruned to eliminate duplicates Z: 10 11.076 2.169 0.651 0.701 0.778 0.556 CA 1.105 10 residues pruned to eliminate duplicates Z: 78 71.346 2.252 0.948 0.803 0.961 0.662 CA 1.480 78 residues pruned to eliminate duplicates Z: 108 81.735 2.206 0.936 0.752 0.953 0.607 CA 1.550 108 residues pruned to eliminate duplicates Z: 130 85.773 2.212 0.858 0.758 0.946 0.651 CA 1.545 130 residues pruned to eliminate duplicates Z: 55 62.709 2.221 1.096 0.786 0.944 0.630 CA 1.509 55 residues pruned to eliminate duplicates Z: 50 50.354 2.130 1.016 0.752 0.918 0.571 CB 1.457 50 residues pruned to eliminate duplicates Z: 100 82.764 2.232 0.978 0.796 0.929 0.596 CA 1.565 100 residues pruned to eliminate duplicates Z: 77 73.496 2.250 1.053 0.761 0.974 0.592 CA 1.486 77 residues pruned to eliminate duplicates Z: 163 95.738 2.247 0.810 0.766 0.969 0.698 CA 1.507 163 residues pruned to eliminate duplicates Z: 73 64.959 2.251 0.970 0.747 0.944 0.611 CA 1.465 73 residues pruned to eliminate duplicates Z: 166 99.891 2.227 0.875 0.749 0.970 0.606 CA 1.538 166 residues pruned to eliminate duplicates Z: 79 75.007 2.235 1.050 0.779 0.936 0.538 CA 1.549 79 residues pruned to eliminate duplicates Z: 47 54.208 2.242 0.960 0.794 0.957 0.652 CA 1.469 47 residues pruned to eliminate duplicates Z: 84 67.913 2.226 0.919 0.732 0.928 0.639 CA 1.527 84 residues pruned to eliminate duplicates Z: 39 48.438 2.184 0.866 0.791 0.947 0.632 CA 1.576 39 residues pruned to eliminate duplicates Z: 57 54.546 2.192 0.922 0.750 0.911 0.589 CB 1.520 57 residues pruned to eliminate duplicates Z: 53 57.063 2.223 0.926 0.766 0.942 0.558 CB 1.549 53 residues pruned to eliminate duplicates Z: 41 45.423 2.177 1.012 0.714 0.900 0.475 CB 1.501 41 residues pruned to eliminate duplicates Z: 76 70.797 2.253 0.978 0.788 0.947 0.493 CA 1.505 76 residues pruned to eliminate duplicates Z: 118 79.934 2.226 0.840 0.737 0.940 0.598 CA 1.551 118 residues pruned to eliminate duplicates Z: 39 43.607 2.183 0.950 0.736 0.842 0.526 CB 1.597 39 residues pruned to eliminate duplicates Z: 32 42.948 2.239 1.068 0.746 0.935 0.387 CB 1.430 32 residues pruned to eliminate duplicates Z: 37 53.984 2.243 1.064 0.806 0.944 0.583 CA 1.575 37 residues pruned to eliminate duplicates Z: 117 87.140 2.246 0.864 0.757 0.974 0.638 CA 1.578 117 residues pruned to eliminate duplicates Z: 30 45.575 2.302 1.073 0.766 0.862 0.345 CB 1.625 30 residues pruned to eliminate duplicates Z: 18 24.376 2.104 0.937 0.630 0.882 0.412 CA 1.455 18 residues pruned to eliminate duplicates Z: 47 42.267 2.095 0.955 0.653 0.891 0.391 CB 1.481 47 residues pruned to eliminate duplicates Z: 101 89.722 2.226 1.071 0.780 0.960 0.550 CB 1.584 111 residues pruned to eliminate duplicates Z: 21 48.963 2.196 1.252 0.922 0.950 0.550 CB 1.639 21 residues pruned to eliminate duplicates Z: 77 61.107 2.158 1.053 0.692 0.895 0.421 CA 1.483 77 residues pruned to eliminate duplicates Z: 98 88.959 2.245 1.115 0.788 0.948 0.567 CB 1.557 98 residues pruned to eliminate duplicates Z: 100 80.513 2.181 1.096 0.754 0.929 0.485 CA 1.519 99 residues pruned to eliminate duplicates Z: 24 49.184 2.249 1.213 0.919 0.957 0.435 CB 1.518 24 residues pruned to eliminate duplicates Z: 187 100.477 2.211 0.882 0.747 0.919 0.624 CA 1.545 187 residues pruned to eliminate duplicates Z: 93 74.922 2.205 1.023 0.747 0.891 0.554 CB 1.575 93 residues pruned to eliminate duplicates Z: 101 67.175 2.168 0.759 0.715 0.950 0.680 CA 1.527 101 residues pruned to eliminate duplicates Z: 172 98.263 2.239 0.880 0.758 0.942 0.632 CA 1.508 175 residues pruned to eliminate duplicates Z: 15 30.722 2.022 0.986 0.860 1.000 0.571 CB 1.503 15 residues pruned to eliminate duplicates Z: 149 95.084 2.199 0.916 0.774 0.939 0.615 CA 1.550 149 residues pruned to eliminate duplicates Z: 63 45.199 2.060 0.940 0.682 0.855 0.435 CB 1.421 63 residues pruned to eliminate duplicates Z: 36 38.244 2.081 0.901 0.691 0.886 0.400 CB 1.549 36 residues pruned to eliminate duplicates Z: 178 100.186 2.208 0.866 0.755 0.944 0.644 CA 1.543 178 residues pruned to eliminate duplicates Z: 40 48.723 2.154 1.006 0.754 0.949 0.410 CB 1.518 40 residues pruned to eliminate duplicates Z: 105 67.169 2.160 0.743 0.753 0.952 0.740 CA 1.467 105 residues pruned to eliminate duplicates Z: 88 59.164 2.157 0.676 0.704 0.954 0.598 CA 1.527 88 residues pruned to eliminate duplicates Z: 32 47.038 2.217 0.975 0.877 0.903 0.419 CB 1.552 32 residues pruned to eliminate duplicates Z: 67 51.006 2.189 0.670 0.714 0.939 0.682 CA 1.506 67 residues pruned to eliminate duplicates Z: 74 55.078 2.193 0.752 0.741 0.945 0.616 CA 1.431 74 residues pruned to eliminate duplicates Z: 79 63.493 2.229 0.749 0.742 0.974 0.692 CA 1.524 79 residues pruned to eliminate duplicates Z: 163 105.155 2.239 0.958 0.767 0.951 0.574 CA 1.565 163 residues pruned to eliminate duplicates Z: 47 50.883 2.264 0.759 0.773 0.978 0.717 CA 1.513 47 residues pruned to eliminate duplicates Z: 62 57.810 2.260 0.757 0.741 0.967 0.721 CA 1.553 62 residues pruned to eliminate duplicates Z: 67 56.129 2.219 0.689 0.733 0.955 0.742 CA 1.567 67 residues pruned to eliminate duplicates Z: 66 55.003 2.206 0.695 0.717 0.969 0.754 CA 1.546 66 residues pruned to eliminate duplicates Z: 165 104.157 2.227 0.975 0.758 0.951 0.573 CA 1.545 165 residues pruned to eliminate duplicates Z: 162 99.670 2.222 0.877 0.750 0.963 0.578 CA 1.564 162 residues pruned to eliminate duplicates Z: 61 59.920 2.285 0.802 0.742 0.983 0.650 CA 1.538 61 residues pruned to eliminate duplicates Z: 58 49.266 2.198 0.775 0.709 0.877 0.632 CA 1.577 58 residues pruned to eliminate duplicates Z: 47 51.828 2.277 0.797 0.780 0.978 0.543 CA 1.492 47 residues pruned to eliminate duplicates Z: 122 84.110 2.207 0.878 0.735 0.950 0.554 CA 1.572 122 residues pruned to eliminate duplicates Z: 63 62.970 2.268 0.820 0.734 0.984 0.677 CA 1.596 63 residues pruned to eliminate duplicates Z: 63 58.982 2.256 0.778 0.737 0.935 0.694 CA 1.613 63 residues pruned to eliminate duplicates Z: 64 58.547 2.234 0.764 0.747 0.968 0.619 CA 1.550 64 residues pruned to eliminate duplicates Z: 63 62.575 2.260 0.822 0.722 1.000 0.613 CA 1.579 63 residues pruned to eliminate duplicates Z: 105 63.089 2.147 0.694 0.701 0.952 0.587 CA 1.488 105 residues pruned to eliminate duplicates Z: 104 70.199 2.188 0.799 0.734 0.951 0.621 CA 1.497 104 residues pruned to eliminate duplicates Z: 103 72.683 2.185 0.846 0.739 0.951 0.686 CA 1.514 103 residues pruned to eliminate duplicates Z: 45 52.249 2.310 0.894 0.792 0.909 0.773 CA 1.533 45 residues pruned to eliminate duplicates Z: 63 57.356 2.252 0.792 0.730 0.968 0.694 CA 1.516 63 residues pruned to eliminate duplicates Z: 81 59.876 2.209 0.709 0.731 0.950 0.713 CA 1.516 81 residues pruned to eliminate duplicates Z: 81 68.595 2.249 0.811 0.767 0.963 0.663 CA 1.543 81 residues pruned to eliminate duplicates Z: 65 55.428 2.210 0.790 0.718 0.938 0.531 CA 1.534 65 residues pruned to eliminate duplicates Z: 80 65.371 2.244 0.823 0.772 0.937 0.696 CA 1.510 80 residues pruned to eliminate duplicates Z: 183 106.701 2.203 0.953 0.770 0.945 0.560 CA 1.531 183 residues pruned to eliminate duplicates Z: 63 58.413 2.228 0.850 0.723 0.968 0.597 CA 1.521 63 residues pruned to eliminate duplicates Z: 93 61.620 2.152 0.843 0.674 0.913 0.554 CA 1.511 93 residues pruned to eliminate duplicates Z: 65 54.806 2.211 0.688 0.726 0.953 0.578 CA 1.571 65 residues pruned to eliminate duplicates Z: 77 57.100 2.155 0.828 0.701 0.921 0.684 CA 1.504 77 residues pruned to eliminate duplicates Z: 62 64.806 2.252 0.906 0.755 0.967 0.541 CA 1.593 62 residues pruned to eliminate duplicates Z: 64 64.431 2.235 0.947 0.737 0.952 0.556 CA 1.584 64 residues pruned to eliminate duplicates Z: 62 64.900 2.259 0.919 0.743 0.967 0.672 CA 1.594 62 residues pruned to eliminate duplicates Z: 77 66.153 2.251 0.796 0.759 0.974 0.737 CA 1.532 77 residues pruned to eliminate duplicates Z: 64 57.102 2.232 0.793 0.725 0.937 0.524 CA 1.567 64 residues pruned to eliminate duplicates Z: 154 92.936 2.244 0.837 0.751 0.974 0.673 CA 1.496 106 residues pruned to eliminate duplicates Z: 22 42.691 2.350 0.973 0.860 1.000 0.524 CA 1.478 22 residues pruned to eliminate duplicates Z: 65 55.410 2.204 0.793 0.703 0.938 0.578 CA 1.554 65 residues pruned to eliminate duplicates Z: 149 98.524 2.230 0.947 0.764 0.959 0.500 CA 1.538 149 residues pruned to eliminate duplicates Z: 104 72.300 2.191 0.815 0.753 0.951 0.718 CA 1.503 104 residues pruned to eliminate duplicates Z: 82 65.136 2.225 0.745 0.761 0.963 0.741 CA 1.535 82 residues pruned to eliminate duplicates Z: 182 110.625 2.237 0.928 0.778 0.950 0.597 CA 1.570 182 residues pruned to eliminate duplicates Z: 63 57.653 2.246 0.809 0.732 0.935 0.581 CA 1.564 63 residues pruned to eliminate duplicates Z: 120 83.942 2.208 0.937 0.721 0.941 0.487 CA 1.566 120 residues pruned to eliminate duplicates Z: 137 93.283 2.211 0.962 0.740 0.941 0.544 CA 1.580 137 residues pruned to eliminate duplicates Z: 81 67.615 2.213 0.870 0.738 0.938 0.625 CA 1.575 81 residues pruned to eliminate duplicates Z: 63 58.362 2.230 0.777 0.734 0.968 0.694 CA 1.566 63 residues pruned to eliminate duplicates Z: 63 58.113 2.247 0.859 0.726 0.935 0.629 CA 1.540 63 residues pruned to eliminate duplicates Z: 22 17.897 1.976 0.554 0.527 0.905 0.571 CA 1.369 22 residues pruned to eliminate duplicates Z: 179 107.362 2.227 0.936 0.767 0.949 0.629 CA 1.551 179 residues pruned to eliminate duplicates Z: 63 53.456 2.216 0.743 0.714 0.935 0.597 CA 1.548 63 residues pruned to eliminate duplicates Z: 64 55.077 2.223 0.788 0.727 0.937 0.587 CA 1.519 64 residues pruned to eliminate duplicates Z: 135 91.282 2.233 0.932 0.761 0.933 0.530 CA 1.554 135 residues pruned to eliminate duplicates Z: 64 55.838 2.212 0.798 0.714 0.968 0.571 CA 1.505 64 residues pruned to eliminate duplicates Z: 81 64.908 2.202 0.819 0.743 0.950 0.637 CA 1.535 81 residues pruned to eliminate duplicates Z: 64 57.958 2.213 0.832 0.719 0.984 0.730 CA 1.502 64 residues pruned to eliminate duplicates Z: 64 60.652 2.213 0.834 0.740 0.968 0.571 CA 1.568 64 residues pruned to eliminate duplicates Z: 63 58.277 2.243 0.750 0.757 0.968 0.645 CA 1.551 63 residues pruned to eliminate duplicates Z: 6 6.953 2.057 0.311 0.311 1.000 0.600 CB 1.422 Z: 7 4.140 1.560 0.313 0.521 0.833 0.667 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 3.461 1.816 -0.117 0.273 1.000 0.200 CB 1.249 6 residues pruned to eliminate duplicates 185 residues left after pruning, divided into chains as follows: A: 178 B: 7 CC for partial structure against native data = 39.75 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.808, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.819, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.786 for dens.mod. cycle 6 = 0.300, Contrast = 0.836, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.834, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1392 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.911 2.222 1.046 0.954 1.000 0.667 CB 1.495 B: 23 36.386 2.328 0.706 0.888 0.955 0.818 CA 1.474 C: 19 29.782 2.212 0.442 0.931 1.000 0.889 CA 1.538 D: 13 32.947 2.273 0.783 0.910 1.000 0.833 CA 1.665 E: 16 36.982 2.192 0.921 0.839 1.000 0.667 CA 1.693 13 residues pruned to eliminate duplicates F: 12 24.541 2.038 1.129 0.886 0.909 0.727 CA 1.354 G: 11 15.126 2.051 0.519 0.810 0.900 0.800 CA 1.302 H: 23 44.331 2.341 0.850 0.908 1.000 0.545 CA 1.550 23 residues pruned to eliminate duplicates I: 11 24.816 2.126 0.881 0.851 0.900 0.600 CB 1.614 11 residues pruned to eliminate duplicates J: 14 23.216 2.149 0.755 0.882 0.923 0.692 CA 1.339 14 residues pruned to eliminate duplicates K: 32 56.398 2.261 1.058 0.927 0.935 0.774 CA 1.631 35 residues pruned to eliminate duplicates L: 19 42.272 2.255 1.133 0.956 1.000 0.833 CA 1.422 19 residues pruned to eliminate duplicates M: 12 20.413 2.058 0.617 0.867 0.909 0.545 CA 1.488 12 residues pruned to eliminate duplicates N: 24 34.529 2.257 0.603 0.871 0.913 0.652 CA 1.591 24 residues pruned to eliminate duplicates O: 15 30.871 2.118 0.966 0.895 0.929 0.643 CB 1.529 15 residues pruned to eliminate duplicates P: 23 45.705 2.242 1.078 0.928 0.955 0.682 CA 1.534 Q: 19 41.527 2.261 1.116 0.953 1.000 0.889 CA 1.407 19 residues pruned to eliminate duplicates R: 19 33.085 2.222 0.660 0.899 0.944 0.722 CA 1.601 19 residues pruned to eliminate duplicates S: 12 22.395 2.178 0.941 0.771 0.909 0.364 CA 1.383 11 residues pruned to eliminate duplicates T: 22 52.356 2.358 1.248 0.890 0.952 0.762 CA 1.628 23 residues pruned to eliminate duplicates U: 19 29.042 2.152 0.747 0.885 0.944 0.722 CA 1.392 19 residues pruned to eliminate duplicates V: 23 45.101 2.313 0.957 0.915 0.955 0.591 CA 1.573 22 residues pruned to eliminate duplicates W: 19 35.043 2.215 0.923 0.943 1.000 0.944 CA 1.344 19 residues pruned to eliminate duplicates X: 17 17.042 2.146 0.243 0.943 1.000 1.000 CA 1.107 Y: 22 39.968 2.013 1.306 0.946 0.952 0.571 CB 1.365 20 residues pruned to eliminate duplicates Z: 22 49.690 2.342 1.083 0.905 0.952 0.619 CB 1.661 22 residues pruned to eliminate duplicates Z: 15 39.122 2.196 0.992 0.918 1.000 0.929 CA 1.685 15 residues pruned to eliminate duplicates Z: 17 28.867 2.011 0.732 0.886 1.000 0.688 CB 1.495 17 residues pruned to eliminate duplicates Z: 17 33.306 2.131 1.029 0.882 0.812 0.750 CB 1.715 17 residues pruned to eliminate duplicates Z: 11 31.050 2.158 0.834 0.900 1.000 0.600 CB 1.772 11 residues pruned to eliminate duplicates Z: 10 16.958 2.169 0.709 0.791 0.778 0.667 CA 1.518 10 residues pruned to eliminate duplicates Z: 24 37.817 2.260 0.814 0.875 0.957 0.696 CA 1.463 24 residues pruned to eliminate duplicates Z: 19 43.917 2.235 1.128 0.957 1.000 0.611 CA 1.494 19 residues pruned to eliminate duplicates Z: 22 49.908 2.382 1.118 0.893 0.952 0.476 CA 1.627 22 residues pruned to eliminate duplicates Z: 11 26.506 2.162 0.753 0.903 1.000 1.000 CA 1.576 11 residues pruned to eliminate duplicates Z: 61 57.203 2.287 0.771 0.746 0.933 0.683 CA 1.567 54 residues pruned to eliminate duplicates Z: 11 21.030 2.220 0.948 0.805 0.900 0.500 CA 1.310 11 residues pruned to eliminate duplicates Z: 23 45.297 2.271 1.015 0.935 1.000 0.818 CA 1.471 23 residues pruned to eliminate duplicates Z: 23 38.326 2.319 0.779 0.913 0.955 0.773 CA 1.469 23 residues pruned to eliminate duplicates Z: 16 33.763 2.071 1.040 0.893 1.000 0.533 CA 1.481 16 residues pruned to eliminate duplicates Z: 31 47.460 2.185 1.115 0.934 0.933 0.700 CA 1.401 22 residues pruned to eliminate duplicates Z: 24 41.416 2.189 0.951 0.910 1.000 0.870 CA 1.435 23 residues pruned to eliminate duplicates Z: 22 48.284 2.361 0.981 0.908 0.952 0.667 CA 1.680 22 residues pruned to eliminate duplicates Z: 17 29.316 2.312 0.557 0.927 0.938 0.688 CA 1.522 19 residues pruned to eliminate duplicates Z: 23 43.618 2.260 0.936 0.930 0.955 0.500 CA 1.557 23 residues pruned to eliminate duplicates Z: 29 50.556 2.229 1.031 0.885 1.000 0.643 CA 1.524 31 residues pruned to eliminate duplicates Z: 13 32.598 2.243 0.984 0.921 0.917 0.750 CA 1.624 13 residues pruned to eliminate duplicates Z: 32 57.064 2.249 0.969 0.928 1.000 0.742 CA 1.620 32 residues pruned to eliminate duplicates Z: 11 23.737 2.084 1.232 0.828 0.900 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 18 22.818 1.851 0.588 0.900 1.000 0.765 CB 1.344 18 residues pruned to eliminate duplicates Z: 14 21.633 2.002 0.660 0.810 0.923 0.462 CA 1.493 14 residues pruned to eliminate duplicates Z: 14 30.358 2.225 0.661 0.920 1.000 0.615 CA 1.604 14 residues pruned to eliminate duplicates Z: 24 44.426 2.181 1.091 0.913 0.957 0.652 CA 1.503 24 residues pruned to eliminate duplicates Z: 27 34.177 1.903 0.884 0.910 1.000 0.808 CA 1.325 Z: 20 36.594 2.188 0.993 0.940 0.947 0.789 CA 1.411 20 residues pruned to eliminate duplicates Z: 24 25.886 2.072 0.560 0.815 0.957 0.478 CA 1.328 Z: 19 28.024 2.197 0.485 0.944 1.000 0.944 CA 1.403 19 residues pruned to eliminate duplicates Z: 20 40.633 2.173 1.202 0.944 0.947 0.632 CA 1.424 20 residues pruned to eliminate duplicates Z: 30 45.199 2.261 0.897 0.936 0.966 0.724 CA 1.412 30 residues pruned to eliminate duplicates Z: 31 52.670 2.206 1.274 0.932 0.933 0.533 CB 1.434 31 residues pruned to eliminate duplicates Z: 24 41.490 2.222 0.962 0.885 0.957 0.696 CA 1.498 24 residues pruned to eliminate duplicates Z: 32 54.875 2.268 0.951 0.893 0.968 0.419 CB 1.652 32 residues pruned to eliminate duplicates Z: 32 52.110 2.213 0.923 0.930 1.000 0.516 CB 1.537 32 residues pruned to eliminate duplicates Z: 32 49.975 2.184 1.063 0.910 0.968 0.645 CB 1.460 32 residues pruned to eliminate duplicates Z: 19 38.536 2.220 1.028 0.902 0.944 0.444 CA 1.524 19 residues pruned to eliminate duplicates Z: 14 31.381 2.306 0.941 0.939 0.923 0.692 CA 1.464 14 residues pruned to eliminate duplicates Z: 31 55.452 2.293 0.914 0.917 0.967 0.633 CA 1.685 31 residues pruned to eliminate duplicates Z: 13 35.797 2.277 0.933 0.903 1.000 0.583 CA 1.674 13 residues pruned to eliminate duplicates Z: 25 33.707 1.963 0.843 0.904 1.000 0.708 CB 1.356 25 residues pruned to eliminate duplicates Z: 20 29.782 2.157 0.748 0.935 0.947 0.895 CA 1.333 20 residues pruned to eliminate duplicates Z: 15 21.077 2.175 0.801 0.903 0.857 0.500 CB 1.196 15 residues pruned to eliminate duplicates Z: 17 28.796 2.251 0.638 0.918 0.938 0.625 CA 1.469 17 residues pruned to eliminate duplicates Z: 30 39.972 2.171 0.625 0.939 0.897 0.621 CB 1.630 30 residues pruned to eliminate duplicates Z: 23 50.595 2.351 1.092 0.912 0.955 0.455 CA 1.627 23 residues pruned to eliminate duplicates Z: 21 28.276 2.173 0.658 0.833 0.900 0.650 CA 1.462 21 residues pruned to eliminate duplicates Z: 135 92.927 2.270 0.906 0.766 0.940 0.493 CA 1.559 124 residues pruned to eliminate duplicates Z: 15 33.473 2.179 0.973 0.905 1.000 0.786 CA 1.481 15 residues pruned to eliminate duplicates Z: 20 24.973 2.121 0.732 0.886 0.842 0.526 CA 1.336 20 residues pruned to eliminate duplicates Z: 21 38.213 2.076 1.150 0.943 0.950 0.650 CB 1.397 21 residues pruned to eliminate duplicates Z: 19 36.805 2.248 1.039 0.921 0.944 0.611 CA 1.410 19 residues pruned to eliminate duplicates Z: 16 28.053 2.168 0.741 0.907 0.867 0.733 CA 1.574 16 residues pruned to eliminate duplicates Z: 23 28.424 2.076 0.694 0.805 1.000 0.545 CA 1.320 22 residues pruned to eliminate duplicates Z: 19 24.618 2.177 0.450 0.927 0.944 0.833 CA 1.363 19 residues pruned to eliminate duplicates Z: 17 31.987 2.270 0.780 0.914 0.938 0.688 CA 1.493 17 residues pruned to eliminate duplicates Z: 21 32.343 2.099 0.726 0.953 1.000 0.850 CA 1.374 21 residues pruned to eliminate duplicates Z: 12 17.131 1.954 0.502 0.889 0.909 0.727 CB 1.393 12 residues pruned to eliminate duplicates Z: 31 56.746 2.280 1.052 0.932 0.933 0.533 CA 1.657 31 residues pruned to eliminate duplicates Z: 32 46.946 2.178 0.972 0.916 0.968 0.516 CA 1.433 32 residues pruned to eliminate duplicates Z: 29 50.248 2.243 0.975 0.942 1.000 0.821 CA 1.486 29 residues pruned to eliminate duplicates Z: 94 53.459 2.171 0.651 0.667 0.935 0.677 CA 1.417 94 residues pruned to eliminate duplicates Z: 10 18.748 2.194 0.704 0.840 1.000 0.778 CA 1.247 10 residues pruned to eliminate duplicates Z: 18 26.489 2.207 0.512 0.949 1.000 0.941 CA 1.329 18 residues pruned to eliminate duplicates Z: 16 32.580 2.218 1.074 0.897 0.867 0.600 CA 1.511 16 residues pruned to eliminate duplicates Z: 26 32.019 1.941 0.794 0.885 1.000 0.680 CA 1.328 26 residues pruned to eliminate duplicates Z: 8 6.149 1.645 0.080 0.627 1.000 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 19 48.821 2.230 1.358 0.943 1.000 0.778 CB 1.517 21 residues pruned to eliminate duplicates Z: 17 41.034 2.241 1.202 0.950 0.938 0.562 CA 1.529 17 residues pruned to eliminate duplicates Z: 52 50.334 2.254 0.722 0.809 1.000 0.784 CA 1.388 56 residues pruned to eliminate duplicates Z: 32 56.640 2.257 0.940 0.927 1.000 0.710 CA 1.627 32 residues pruned to eliminate duplicates Z: 22 48.832 2.360 1.055 0.891 0.952 0.524 CA 1.659 22 residues pruned to eliminate duplicates Z: 22 40.832 2.318 0.826 0.899 0.952 0.810 CA 1.581 22 residues pruned to eliminate duplicates Z: 26 26.158 1.903 0.727 0.810 1.000 0.720 CA 1.215 26 residues pruned to eliminate duplicates Z: 18 41.186 2.250 1.052 0.936 1.000 0.471 CA 1.507 18 residues pruned to eliminate duplicates Z: 22 29.846 2.084 0.678 0.859 0.952 0.524 CA 1.438 22 residues pruned to eliminate duplicates Z: 23 28.318 2.022 0.774 0.790 1.000 0.727 CA 1.305 23 residues pruned to eliminate duplicates Z: 18 22.823 2.191 0.354 0.920 1.000 0.824 CA 1.314 18 residues pruned to eliminate duplicates Z: 31 47.669 2.286 0.718 0.921 1.000 0.800 CA 1.560 31 residues pruned to eliminate duplicates Z: 24 28.131 1.922 0.829 0.834 0.957 0.478 CB 1.307 24 residues pruned to eliminate duplicates Z: 22 23.113 2.010 0.448 0.840 0.905 0.571 CB 1.430 22 residues pruned to eliminate duplicates Z: 19 28.172 2.180 0.896 0.884 0.833 0.278 CA 1.393 19 residues pruned to eliminate duplicates Z: 23 27.216 2.112 0.652 0.832 0.909 0.364 CA 1.373 23 residues pruned to eliminate duplicates Z: 12 27.297 2.161 0.971 0.894 1.000 0.818 CA 1.386 12 residues pruned to eliminate duplicates Z: 12 23.311 2.102 0.860 0.809 0.909 0.636 CA 1.511 12 residues pruned to eliminate duplicates Z: 17 28.705 2.234 0.693 0.938 0.938 0.750 CA 1.407 17 residues pruned to eliminate duplicates Z: 24 26.013 2.052 0.547 0.812 1.000 0.696 CA 1.302 24 residues pruned to eliminate duplicates Z: 28 47.923 2.187 1.057 0.885 0.963 0.556 CA 1.537 28 residues pruned to eliminate duplicates Z: 67 50.598 2.217 0.624 0.725 0.939 0.667 CA 1.504 67 residues pruned to eliminate duplicates Z: 23 32.558 2.021 0.850 0.942 1.000 0.773 CA 1.287 23 residues pruned to eliminate duplicates Z: 20 30.734 2.149 0.855 0.898 0.947 0.895 CA 1.336 20 residues pruned to eliminate duplicates Z: 22 27.447 2.085 0.774 0.808 0.952 0.667 CA 1.299 22 residues pruned to eliminate duplicates Z: 13 21.505 2.048 0.881 0.815 0.833 0.417 CA 1.470 13 residues pruned to eliminate duplicates Z: 21 21.390 2.099 0.579 0.523 0.900 0.500 CB 1.568 21 residues pruned to eliminate duplicates Z: 32 45.463 2.227 0.784 0.908 0.903 0.774 CA 1.616 32 residues pruned to eliminate duplicates Z: 33 43.495 2.110 0.894 0.909 0.969 0.625 CA 1.409 33 residues pruned to eliminate duplicates Z: 19 33.467 2.180 0.916 0.893 0.944 0.333 CA 1.435 19 residues pruned to eliminate duplicates Z: 15 26.966 2.029 1.026 0.878 0.929 0.857 CA 1.370 15 residues pruned to eliminate duplicates Z: 19 34.333 2.216 0.751 0.854 1.000 0.722 CA 1.541 19 residues pruned to eliminate duplicates Z: 47 40.492 2.162 0.787 0.750 0.891 0.826 CA 1.387 47 residues pruned to eliminate duplicates Z: 6 3.098 1.551 0.054 0.297 1.000 0.600 N 1.063 Z: 11 27.763 2.254 0.892 0.872 1.000 0.900 CA 1.500 11 residues pruned to eliminate duplicates Z: 30 51.559 2.240 1.224 0.929 0.931 0.586 CA 1.444 30 residues pruned to eliminate duplicates Z: 24 39.882 2.258 0.849 0.933 1.000 0.739 CA 1.390 24 residues pruned to eliminate duplicates Z: 20 27.157 2.108 0.527 0.943 1.000 1.000 CA 1.341 20 residues pruned to eliminate duplicates Z: 19 46.076 2.229 1.286 0.954 1.000 0.833 CA 1.465 19 residues pruned to eliminate duplicates Z: 20 42.703 2.132 1.532 0.908 0.895 0.684 CA 1.441 20 residues pruned to eliminate duplicates Z: 27 49.782 2.216 1.433 0.916 0.962 0.385 CB 1.330 27 residues pruned to eliminate duplicates Z: 19 32.900 2.245 1.062 0.945 1.000 0.389 CB 1.159 19 residues pruned to eliminate duplicates Z: 17 32.421 2.293 0.673 0.934 0.938 0.750 CA 1.571 17 residues pruned to eliminate duplicates Z: 26 30.406 1.902 0.790 0.907 1.000 0.840 CA 1.269 26 residues pruned to eliminate duplicates Z: 26 32.569 1.948 0.831 0.906 0.960 0.760 CA 1.353 26 residues pruned to eliminate duplicates Z: 26 32.001 1.926 0.834 0.904 0.960 0.760 CB 1.345 26 residues pruned to eliminate duplicates Z: 9 10.986 2.007 0.156 0.868 0.875 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 24 34.721 2.266 0.758 0.916 1.000 0.652 CA 1.283 24 residues pruned to eliminate duplicates Z: 14 32.314 2.144 1.032 0.937 0.923 0.615 CB 1.551 14 residues pruned to eliminate duplicates Z: 25 45.340 2.176 1.179 0.928 0.917 0.625 CA 1.491 25 residues pruned to eliminate duplicates Z: 27 29.178 1.905 0.712 0.888 1.000 0.731 CA 1.264 27 residues pruned to eliminate duplicates Z: 17 46.534 2.287 1.158 0.942 1.000 0.250 CB 1.635 17 residues pruned to eliminate duplicates Z: 15 29.605 2.040 1.043 0.889 1.000 0.857 CA 1.366 15 residues pruned to eliminate duplicates Z: 7 3.237 1.795 0.355 0.246 0.667 0.333 CB 1.092 Z: 22 28.559 2.058 0.736 0.811 0.857 0.667 CB 1.552 22 residues pruned to eliminate duplicates Z: 19 24.911 2.149 0.645 0.907 0.889 0.556 CA 1.328 19 residues pruned to eliminate duplicates Z: 23 21.977 1.881 0.596 0.830 0.909 0.409 CB 1.291 23 residues pruned to eliminate duplicates Z: 25 36.163 1.970 0.959 0.946 1.000 0.750 CA 1.323 26 residues pruned to eliminate duplicates Z: 21 20.461 1.968 0.639 0.917 1.000 0.950 CA 1.001 21 residues pruned to eliminate duplicates Z: 19 28.342 2.134 0.663 0.878 0.944 0.722 CA 1.447 19 residues pruned to eliminate duplicates Z: 25 29.379 1.958 0.710 0.889 1.000 0.958 CA 1.290 24 residues pruned to eliminate duplicates Z: 35 31.992 2.126 0.753 0.717 0.882 0.676 CA 1.371 35 residues pruned to eliminate duplicates Z: 27 28.117 1.915 0.676 0.895 1.000 0.846 CA 1.232 27 residues pruned to eliminate duplicates Z: 19 30.138 2.109 0.914 0.821 0.944 0.611 CA 1.411 19 residues pruned to eliminate duplicates Z: 27 33.290 1.913 0.851 0.890 1.000 0.731 CA 1.327 26 residues pruned to eliminate duplicates Z: 135 95.742 2.284 0.920 0.760 0.963 0.619 CA 1.555 135 residues pruned to eliminate duplicates Z: 26 27.917 1.884 0.762 0.872 0.960 0.520 CA 1.277 26 residues pruned to eliminate duplicates Z: 24 33.501 1.986 0.919 0.901 0.957 0.652 CA 1.367 24 residues pruned to eliminate duplicates Z: 25 39.878 2.145 1.082 0.913 0.958 0.625 CB 1.346 25 residues pruned to eliminate duplicates Z: 24 17.135 2.045 0.586 0.464 0.870 0.478 CA 1.315 24 residues pruned to eliminate duplicates Z: 53 65.947 2.265 1.079 0.800 0.962 0.404 CB 1.554 53 residues pruned to eliminate duplicates Z: 8 8.662 1.987 0.218 0.430 1.000 0.571 CA 1.454 8 residues pruned to eliminate duplicates Z: 25 29.169 2.005 0.648 0.885 1.000 0.792 CA 1.301 25 residues pruned to eliminate duplicates Z: 13 17.006 2.130 0.414 0.903 0.917 0.917 CA 1.267 13 residues pruned to eliminate duplicates Z: 67 64.671 2.248 0.842 0.759 0.985 0.576 CA 1.550 67 residues pruned to eliminate duplicates Z: 18 35.423 2.175 0.875 0.913 1.000 0.294 CA 1.490 18 residues pruned to eliminate duplicates Z: 19 32.050 2.199 0.720 0.936 1.000 0.889 CA 1.390 19 residues pruned to eliminate duplicates Z: 11 14.355 2.022 0.398 0.808 0.900 0.900 CB 1.364 11 residues pruned to eliminate duplicates Z: 13 30.713 2.237 0.954 0.847 1.000 0.500 CA 1.506 13 residues pruned to eliminate duplicates Z: 29 47.031 2.225 1.155 0.849 1.000 0.500 CB 1.375 29 residues pruned to eliminate duplicates Z: 17 30.949 2.182 0.748 0.935 0.938 0.625 CA 1.509 17 residues pruned to eliminate duplicates Z: 32 54.196 2.244 0.871 0.926 1.000 0.645 CA 1.626 32 residues pruned to eliminate duplicates Z: 24 28.533 2.120 0.764 0.707 1.000 0.609 CA 1.318 24 residues pruned to eliminate duplicates Z: 26 31.577 1.929 0.895 0.880 1.000 0.840 CA 1.252 26 residues pruned to eliminate duplicates Z: 53 54.341 2.268 0.812 0.821 0.981 0.885 CA 1.415 53 residues pruned to eliminate duplicates Z: 26 31.168 1.944 0.720 0.902 1.000 0.640 CA 1.330 26 residues pruned to eliminate duplicates Z: 26 29.981 1.949 0.707 0.908 1.000 0.800 CA 1.281 26 residues pruned to eliminate duplicates Z: 54 48.848 2.162 0.865 0.708 0.925 0.604 CA 1.490 55 residues pruned to eliminate duplicates Z: 20 18.605 2.038 0.643 0.523 0.842 0.579 CA 1.480 20 residues pruned to eliminate duplicates Z: 14 25.883 2.204 0.686 0.890 0.923 0.385 CB 1.505 14 residues pruned to eliminate duplicates Z: 31 53.853 2.174 1.353 0.919 0.933 0.367 CB 1.451 31 residues pruned to eliminate duplicates Z: 166 103.440 2.253 0.913 0.757 0.970 0.594 CA 1.533 174 residues pruned to eliminate duplicates Z: 27 25.696 1.826 0.544 0.880 1.000 0.846 CA 1.295 27 residues pruned to eliminate duplicates Z: 73 51.642 2.196 0.650 0.722 0.931 0.611 CA 1.477 73 residues pruned to eliminate duplicates Z: 67 55.039 2.207 0.785 0.739 0.970 0.667 CA 1.431 58 residues pruned to eliminate duplicates Z: 9 2.797 1.259 0.651 0.211 0.875 0.375 CB 0.765 Z: 32 41.479 2.164 0.888 0.913 0.935 0.613 CA 1.379 32 residues pruned to eliminate duplicates Z: 14 18.494 2.080 0.584 0.700 0.923 0.692 CA 1.407 14 residues pruned to eliminate duplicates Z: 46 45.771 2.192 0.949 0.746 0.978 0.667 CA 1.311 46 residues pruned to eliminate duplicates Z: 10 5.331 1.585 0.245 0.384 0.889 0.556 CB 1.147 10 residues pruned to eliminate duplicates Z: 27 20.081 1.866 0.302 0.868 1.000 0.885 CA 1.185 27 residues pruned to eliminate duplicates Z: 22 33.415 2.069 0.796 0.920 1.000 0.857 CA 1.383 24 residues pruned to eliminate duplicates Z: 22 47.943 2.342 1.119 0.920 0.905 0.524 CB 1.640 22 residues pruned to eliminate duplicates Z: 14 33.430 2.242 0.802 0.904 1.000 0.846 CA 1.635 14 residues pruned to eliminate duplicates Z: 38 35.458 2.177 0.602 0.698 0.919 0.514 CA 1.518 38 residues pruned to eliminate duplicates Z: 19 36.660 2.217 0.952 0.937 1.000 0.889 CA 1.389 19 residues pruned to eliminate duplicates Z: 23 47.519 2.341 1.078 0.866 0.955 0.591 CA 1.597 23 residues pruned to eliminate duplicates Z: 22 27.417 1.998 0.673 0.915 1.000 0.905 CA 1.265 21 residues pruned to eliminate duplicates Z: 38 42.788 2.270 0.787 0.819 0.946 0.865 CA 1.389 38 residues pruned to eliminate duplicates Z: 103 68.659 2.250 0.704 0.733 0.951 0.735 CA 1.513 103 residues pruned to eliminate duplicates Z: 18 26.658 2.037 1.196 0.720 0.882 0.706 CA 1.343 18 residues pruned to eliminate duplicates Z: 31 50.922 2.215 1.137 0.936 0.967 0.600 CB 1.415 31 residues pruned to eliminate duplicates Z: 26 28.390 1.951 0.631 0.884 1.000 0.680 CA 1.289 26 residues pruned to eliminate duplicates Z: 48 41.818 2.137 0.761 0.666 0.936 0.681 CA 1.485 48 residues pruned to eliminate duplicates Z: 97 63.392 2.203 0.727 0.711 0.938 0.635 CA 1.498 97 residues pruned to eliminate duplicates Z: 25 33.442 2.220 0.841 0.917 0.917 0.583 CB 1.286 25 residues pruned to eliminate duplicates Z: 23 25.192 2.043 0.593 0.824 0.955 0.591 CA 1.306 23 residues pruned to eliminate duplicates Z: 22 17.992 2.088 0.495 0.505 0.905 0.476 CA 1.384 22 residues pruned to eliminate duplicates Z: 19 27.616 2.046 0.729 0.849 1.000 0.833 CA 1.364 19 residues pruned to eliminate duplicates Z: 74 47.773 2.110 0.805 0.649 0.932 0.616 CA 1.372 74 residues pruned to eliminate duplicates Z: 36 36.127 2.174 0.877 0.713 0.943 0.629 CA 1.308 36 residues pruned to eliminate duplicates Z: 22 26.245 2.114 0.645 0.788 1.000 0.571 CA 1.278 22 residues pruned to eliminate duplicates Z: 17 44.984 2.280 1.311 0.937 0.938 0.562 CB 1.584 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 66 64.662 2.266 0.779 0.800 1.000 0.708 CA 1.530 66 residues pruned to eliminate duplicates Z: 29 34.522 2.187 0.876 0.771 0.893 0.679 CA 1.402 29 residues pruned to eliminate duplicates Z: 83 70.606 2.269 0.848 0.789 0.976 0.695 CA 1.479 83 residues pruned to eliminate duplicates Z: 139 85.847 2.268 0.749 0.745 0.949 0.616 CA 1.560 139 residues pruned to eliminate duplicates Z: 56 54.231 2.193 1.000 0.792 0.945 0.655 CA 1.365 56 residues pruned to eliminate duplicates Z: 55 59.975 2.283 0.990 0.798 0.963 0.667 CA 1.437 55 residues pruned to eliminate duplicates Z: 175 93.529 2.273 0.783 0.759 0.948 0.690 CA 1.465 175 residues pruned to eliminate duplicates Z: 88 68.739 2.273 0.828 0.745 0.943 0.644 CA 1.511 88 residues pruned to eliminate duplicates Z: 109 81.753 2.293 0.796 0.811 0.963 0.657 CA 1.513 109 residues pruned to eliminate duplicates Z: 30 40.023 2.194 1.122 0.823 0.897 0.448 CB 1.346 30 residues pruned to eliminate duplicates Z: 182 101.803 2.265 0.800 0.780 0.950 0.691 CA 1.526 182 residues pruned to eliminate duplicates Z: 150 94.387 2.260 0.845 0.768 0.940 0.624 CA 1.556 150 residues pruned to eliminate duplicates Z: 177 94.907 2.253 0.830 0.730 0.955 0.767 CA 1.477 130 residues pruned to eliminate duplicates Z: 25 47.951 2.151 1.472 0.909 0.917 0.542 CB 1.425 25 residues pruned to eliminate duplicates Z: 49 55.729 2.261 0.985 0.799 0.938 0.604 CB 1.472 49 residues pruned to eliminate duplicates Z: 138 92.911 2.254 0.882 0.752 0.964 0.606 CA 1.551 138 residues pruned to eliminate duplicates Z: 136 92.272 2.273 0.853 0.762 0.963 0.659 CA 1.551 136 residues pruned to eliminate duplicates Z: 149 92.929 2.273 0.801 0.777 0.980 0.615 CA 1.491 149 residues pruned to eliminate duplicates Z: 127 81.235 2.249 0.824 0.765 0.929 0.595 CA 1.502 127 residues pruned to eliminate duplicates Z: 83 73.474 2.267 0.985 0.782 0.951 0.585 CA 1.478 83 residues pruned to eliminate duplicates Z: 82 78.644 2.279 0.967 0.797 0.988 0.630 CA 1.522 82 residues pruned to eliminate duplicates Z: 48 63.748 2.261 1.050 0.829 0.979 0.553 CA 1.542 48 residues pruned to eliminate duplicates Z: 146 89.596 2.245 0.806 0.750 0.952 0.614 CA 1.543 146 residues pruned to eliminate duplicates Z: 110 70.342 2.221 0.741 0.708 0.936 0.651 CA 1.541 110 residues pruned to eliminate duplicates Z: 85 74.303 2.256 0.958 0.766 0.964 0.524 CB 1.504 85 residues pruned to eliminate duplicates Z: 74 68.787 2.232 0.987 0.758 0.945 0.548 CA 1.526 74 residues pruned to eliminate duplicates Z: 47 44.765 2.197 0.941 0.735 0.870 0.522 CB 1.441 47 residues pruned to eliminate duplicates Z: 181 107.440 2.268 0.889 0.764 0.978 0.611 CA 1.512 191 residues pruned to eliminate duplicates Z: 32 52.494 2.262 0.888 0.912 0.968 0.581 CB 1.616 32 residues pruned to eliminate duplicates Z: 33 47.611 2.318 1.016 0.774 0.938 0.438 CA 1.508 33 residues pruned to eliminate duplicates Z: 138 89.161 2.271 0.814 0.758 0.942 0.620 CA 1.561 138 residues pruned to eliminate duplicates Z: 52 58.117 2.225 1.214 0.740 0.922 0.392 CB 1.445 52 residues pruned to eliminate duplicates Z: 149 92.679 2.236 0.901 0.757 0.953 0.601 CA 1.497 149 residues pruned to eliminate duplicates Z: 47 57.928 2.283 1.161 0.806 0.891 0.522 CB 1.487 47 residues pruned to eliminate duplicates Z: 188 105.639 2.228 0.893 0.753 0.957 0.594 CA 1.527 188 residues pruned to eliminate duplicates Z: 165 103.991 2.268 0.931 0.770 0.951 0.585 CA 1.535 165 residues pruned to eliminate duplicates Z: 56 64.889 2.244 1.243 0.774 0.909 0.418 CB 1.501 56 residues pruned to eliminate duplicates Z: 82 78.928 2.247 1.061 0.781 0.938 0.407 CA 1.576 82 residues pruned to eliminate duplicates Z: 175 88.921 2.226 0.788 0.713 0.937 0.632 CA 1.490 175 residues pruned to eliminate duplicates Z: 150 98.996 2.267 0.868 0.765 0.966 0.591 CA 1.566 150 residues pruned to eliminate duplicates Z: 180 102.561 2.277 0.862 0.760 0.950 0.587 CA 1.511 180 residues pruned to eliminate duplicates Z: 145 91.454 2.230 0.870 0.755 0.938 0.562 CA 1.553 145 residues pruned to eliminate duplicates Z: 129 91.901 2.270 0.844 0.765 0.969 0.609 CA 1.583 129 residues pruned to eliminate duplicates Z: 103 70.353 2.246 0.743 0.743 0.941 0.765 CA 1.521 103 residues pruned to eliminate duplicates Z: 138 92.379 2.260 0.833 0.762 0.964 0.577 CA 1.567 138 residues pruned to eliminate duplicates Z: 88 65.564 2.247 0.745 0.731 0.977 0.667 CA 1.491 88 residues pruned to eliminate duplicates Z: 133 89.409 2.228 0.906 0.750 0.955 0.583 CA 1.536 133 residues pruned to eliminate duplicates Z: 140 93.628 2.275 0.837 0.777 0.957 0.590 CA 1.556 140 residues pruned to eliminate duplicates Z: 167 98.670 2.264 0.871 0.757 0.940 0.645 CA 1.531 167 residues pruned to eliminate duplicates Z: 138 89.015 2.251 0.840 0.763 0.964 0.664 CA 1.509 138 residues pruned to eliminate duplicates Z: 178 98.329 2.229 0.849 0.747 0.949 0.576 CA 1.516 178 residues pruned to eliminate duplicates Z: 124 77.005 2.244 0.785 0.727 0.919 0.626 CA 1.538 124 residues pruned to eliminate duplicates Z: 168 97.450 2.240 0.852 0.746 0.958 0.593 CA 1.523 167 residues pruned to eliminate duplicates Z: 18 30.831 2.100 1.010 0.737 1.000 0.706 CA 1.432 18 residues pruned to eliminate duplicates Z: 164 101.546 2.270 0.911 0.757 0.945 0.558 CA 1.544 164 residues pruned to eliminate duplicates Z: 131 90.327 2.264 0.891 0.760 0.946 0.608 CA 1.552 131 residues pruned to eliminate duplicates Z: 147 95.633 2.268 0.881 0.772 0.945 0.562 CA 1.543 147 residues pruned to eliminate duplicates Z: 192 100.311 2.217 0.879 0.725 0.948 0.602 CA 1.501 185 residues pruned to eliminate duplicates Z: 6 5.809 1.880 0.473 0.661 0.600 0.400 CB 1.346 6 residues pruned to eliminate duplicates Z: 106 70.436 2.234 0.755 0.729 0.971 0.781 CA 1.469 106 residues pruned to eliminate duplicates Z: 133 90.013 2.265 0.851 0.776 0.955 0.561 CA 1.534 133 residues pruned to eliminate duplicates Z: 179 105.177 2.265 0.890 0.751 0.966 0.657 CA 1.524 179 residues pruned to eliminate duplicates Z: 101 73.430 2.184 0.819 0.755 0.970 0.670 CA 1.518 101 residues pruned to eliminate duplicates Z: 131 85.594 2.260 0.860 0.749 0.923 0.546 CA 1.549 131 residues pruned to eliminate duplicates Z: 61 54.746 2.284 0.707 0.759 0.983 0.700 CA 1.464 61 residues pruned to eliminate duplicates Z: 160 100.828 2.232 0.951 0.745 0.950 0.604 CA 1.554 160 residues pruned to eliminate duplicates Z: 87 65.225 2.190 0.793 0.701 0.953 0.535 CA 1.564 87 residues pruned to eliminate duplicates Z: 62 57.065 2.291 0.695 0.750 0.951 0.639 CA 1.583 62 residues pruned to eliminate duplicates Z: 89 59.461 2.206 0.672 0.691 0.966 0.568 CA 1.495 89 residues pruned to eliminate duplicates Z: 121 87.159 2.248 0.893 0.759 0.933 0.633 CA 1.591 121 residues pruned to eliminate duplicates Z: 136 91.707 2.234 0.939 0.732 0.941 0.526 CA 1.572 136 residues pruned to eliminate duplicates Z: 182 112.855 2.264 0.925 0.777 0.972 0.613 CA 1.550 182 residues pruned to eliminate duplicates Z: 178 103.318 2.258 0.914 0.753 0.927 0.554 CA 1.548 178 residues pruned to eliminate duplicates Z: 146 93.324 2.252 0.899 0.758 0.938 0.628 CA 1.537 146 residues pruned to eliminate duplicates Z: 164 104.762 2.266 0.928 0.765 0.945 0.528 CA 1.572 172 residues pruned to eliminate duplicates Z: 17 33.837 2.255 0.872 0.941 1.000 0.625 CA 1.391 17 residues pruned to eliminate duplicates Z: 135 97.674 2.265 0.973 0.759 0.955 0.522 CA 1.570 135 residues pruned to eliminate duplicates Z: 80 72.033 2.258 0.842 0.781 0.987 0.633 CA 1.541 80 residues pruned to eliminate duplicates Z: 82 61.117 2.252 0.756 0.737 0.938 0.617 CA 1.480 82 residues pruned to eliminate duplicates Z: 81 65.423 2.249 0.774 0.770 0.963 0.637 CA 1.500 81 residues pruned to eliminate duplicates Z: 164 104.302 2.265 0.952 0.754 0.945 0.436 CA 1.559 164 residues pruned to eliminate duplicates Z: 187 109.253 2.249 0.902 0.759 0.957 0.554 CA 1.554 187 residues pruned to eliminate duplicates Z: 75 68.704 2.267 0.922 0.773 0.959 0.743 CA 1.502 75 residues pruned to eliminate duplicates Z: 62 62.773 2.274 0.853 0.737 0.967 0.590 CA 1.594 62 residues pruned to eliminate duplicates Z: 165 106.468 2.259 0.948 0.784 0.945 0.604 CA 1.557 165 residues pruned to eliminate duplicates Z: 22 42.709 2.352 0.897 0.910 0.952 0.857 CA 1.555 22 residues pruned to eliminate duplicates Z: 80 62.766 2.260 0.730 0.726 0.962 0.570 CA 1.532 80 residues pruned to eliminate duplicates Z: 136 95.326 2.263 0.955 0.750 0.926 0.519 CA 1.602 136 residues pruned to eliminate duplicates Z: 146 103.154 2.272 0.915 0.785 0.972 0.552 CA 1.575 146 residues pruned to eliminate duplicates Z: 135 101.316 2.276 0.974 0.772 0.970 0.515 CA 1.579 135 residues pruned to eliminate duplicates Z: 133 83.791 2.246 0.862 0.722 0.939 0.652 CA 1.519 127 residues pruned to eliminate duplicates Z: 25 41.855 2.295 0.995 0.819 0.875 0.583 CA 1.617 25 residues pruned to eliminate duplicates Z: 61 64.991 2.266 0.967 0.743 0.983 0.550 CA 1.540 61 residues pruned to eliminate duplicates Z: 62 62.225 2.285 0.811 0.743 0.967 0.607 CA 1.601 62 residues pruned to eliminate duplicates Z: 72 56.839 2.224 0.793 0.683 0.944 0.507 CA 1.515 72 residues pruned to eliminate duplicates Z: 96 71.890 2.224 0.847 0.689 0.947 0.505 CA 1.594 96 residues pruned to eliminate duplicates Z: 153 100.038 2.240 0.987 0.750 0.941 0.493 CA 1.550 153 residues pruned to eliminate duplicates Z: 64 59.567 2.249 0.791 0.735 0.984 0.460 CA 1.533 64 residues pruned to eliminate duplicates Z: 80 67.697 2.232 0.837 0.763 0.962 0.557 CA 1.528 80 residues pruned to eliminate duplicates Z: 88 67.072 2.205 0.824 0.693 0.943 0.460 CA 1.591 88 residues pruned to eliminate duplicates Z: 137 93.559 2.256 0.918 0.742 0.963 0.507 CA 1.550 137 residues pruned to eliminate duplicates Z: 82 66.717 2.263 0.832 0.770 0.926 0.679 CA 1.521 82 residues pruned to eliminate duplicates Z: 72 69.042 2.260 0.930 0.776 0.972 0.577 CA 1.515 72 residues pruned to eliminate duplicates Z: 106 76.225 2.224 0.858 0.708 0.952 0.543 CA 1.565 106 residues pruned to eliminate duplicates Z: 165 108.750 2.261 0.987 0.762 0.951 0.494 CA 1.574 165 residues pruned to eliminate duplicates Z: 134 103.243 2.284 1.015 0.757 0.970 0.541 CA 1.596 134 residues pruned to eliminate duplicates Z: 188 107.659 2.239 0.944 0.739 0.947 0.561 CA 1.542 177 residues pruned to eliminate duplicates Z: 7 3.686 1.374 0.252 0.461 1.000 0.667 CA 0.911 7 residues pruned to eliminate duplicates Z: 80 62.444 2.238 0.753 0.741 0.962 0.557 CA 1.500 80 residues pruned to eliminate duplicates Z: 135 95.958 2.277 0.948 0.751 0.948 0.537 CA 1.577 135 residues pruned to eliminate duplicates Z: 21 20.351 2.046 0.686 0.522 0.900 0.550 CA 1.435 21 residues pruned to eliminate duplicates Z: 56 59.025 2.278 0.973 0.727 0.945 0.582 CA 1.527 56 residues pruned to eliminate duplicates Z: 80 70.158 2.281 0.901 0.767 0.924 0.620 CA 1.555 80 residues pruned to eliminate duplicates Z: 86 70.473 2.203 0.941 0.720 0.953 0.588 CA 1.538 86 residues pruned to eliminate duplicates Z: 102 76.742 2.232 0.858 0.713 0.960 0.554 CA 1.580 102 residues pruned to eliminate duplicates Z: 82 65.915 2.243 0.848 0.713 0.938 0.568 CA 1.552 82 residues pruned to eliminate duplicates Z: 22 21.330 2.023 0.613 0.558 0.905 0.667 CA 1.491 22 residues pruned to eliminate duplicates Z: 125 89.117 2.256 0.894 0.739 0.944 0.565 CA 1.602 125 residues pruned to eliminate duplicates Z: 81 64.684 2.229 0.853 0.713 0.938 0.562 CA 1.539 81 residues pruned to eliminate duplicates Z: 130 90.704 2.247 0.906 0.757 0.946 0.574 CA 1.569 130 residues pruned to eliminate duplicates Z: 48 42.265 2.194 0.782 0.629 0.915 0.681 CA 1.527 48 residues pruned to eliminate duplicates Z: 80 66.210 2.263 0.807 0.742 0.962 0.633 CA 1.525 80 residues pruned to eliminate duplicates Z: 150 92.656 2.242 0.923 0.742 0.919 0.517 CA 1.543 150 residues pruned to eliminate duplicates Z: 37 38.247 2.105 0.888 0.735 0.917 0.667 CA 1.417 37 residues pruned to eliminate duplicates Z: 20 29.798 2.194 0.799 0.850 0.895 0.737 CA 1.434 20 residues pruned to eliminate duplicates Z: 63 61.290 2.250 0.899 0.781 0.952 0.758 CA 1.494 63 residues pruned to eliminate duplicates Z: 121 80.457 2.206 0.876 0.720 0.925 0.483 CA 1.572 121 residues pruned to eliminate duplicates Z: 21 30.306 2.148 0.916 0.823 0.900 0.800 CA 1.383 21 residues pruned to eliminate duplicates Z: 19 33.507 2.245 0.735 0.894 0.944 0.667 CA 1.540 19 residues pruned to eliminate duplicates Z: 18 38.781 2.251 1.132 0.899 0.941 0.647 CA 1.489 18 residues pruned to eliminate duplicates Z: 92 60.337 2.184 0.784 0.749 0.945 0.725 CA 1.375 74 residues pruned to eliminate duplicates Z: 19 49.639 2.257 1.439 0.958 1.000 0.889 CA 1.458 19 residues pruned to eliminate duplicates Z: 149 108.602 2.268 1.045 0.775 0.953 0.527 CA 1.584 149 residues pruned to eliminate duplicates Z: 19 39.312 2.225 1.270 0.915 0.889 0.611 CB 1.458 19 residues pruned to eliminate duplicates Z: 19 43.636 2.226 1.343 0.915 0.944 0.556 CB 1.476 19 residues pruned to eliminate duplicates Z: 20 42.480 2.220 1.314 0.877 0.947 0.632 CB 1.455 20 residues pruned to eliminate duplicates Z: 156 105.531 2.258 1.031 0.764 0.929 0.523 CA 1.574 156 residues pruned to eliminate duplicates Z: 18 46.644 2.222 1.504 0.922 0.941 0.765 CB 1.519 18 residues pruned to eliminate duplicates Z: 25 33.268 2.055 1.154 0.721 0.875 0.500 CA 1.436 25 residues pruned to eliminate duplicates Z: 177 100.263 2.285 0.783 0.761 0.977 0.722 CA 1.505 80 residues pruned to eliminate duplicates Z: 23 27.761 2.016 0.754 0.807 0.955 0.545 CA 1.341 23 residues pruned to eliminate duplicates Z: 31 36.095 2.159 0.755 0.766 0.967 0.567 CA 1.421 31 residues pruned to eliminate duplicates Z: 60 48.016 2.178 0.693 0.701 0.932 0.678 CA 1.515 60 residues pruned to eliminate duplicates Z: 46 45.648 2.222 0.749 0.758 0.933 0.667 CA 1.491 46 residues pruned to eliminate duplicates Z: 50 43.360 2.207 0.663 0.755 0.939 0.694 CA 1.432 50 residues pruned to eliminate duplicates Z: 53 47.318 2.162 0.744 0.694 0.981 0.692 CA 1.485 53 residues pruned to eliminate duplicates Z: 54 45.689 2.163 0.831 0.673 0.906 0.642 CA 1.492 54 residues pruned to eliminate duplicates Z: 58 55.234 2.275 0.779 0.796 0.965 0.737 CA 1.446 58 residues pruned to eliminate duplicates Z: 68 49.837 2.150 0.812 0.745 0.925 0.642 CA 1.357 68 residues pruned to eliminate duplicates Z: 51 51.734 2.265 0.850 0.795 0.960 0.720 CA 1.404 51 residues pruned to eliminate duplicates Z: 53 49.361 2.210 0.915 0.764 0.962 0.769 CA 1.331 53 residues pruned to eliminate duplicates Z: 82 59.430 2.279 0.707 0.785 0.926 0.790 CA 1.426 82 residues pruned to eliminate duplicates Z: 58 56.114 2.267 0.849 0.811 0.965 0.702 CA 1.402 58 residues pruned to eliminate duplicates Z: 56 53.966 2.270 0.769 0.805 0.982 0.764 CA 1.415 56 residues pruned to eliminate duplicates Z: 61 54.111 2.277 0.745 0.811 0.967 0.783 CA 1.387 61 residues pruned to eliminate duplicates Z: 56 57.448 2.293 0.872 0.790 0.964 0.691 CA 1.452 56 residues pruned to eliminate duplicates Z: 54 51.499 2.229 0.849 0.785 0.962 0.736 CA 1.387 54 residues pruned to eliminate duplicates Z: 57 55.678 2.249 0.821 0.799 0.982 0.750 CA 1.423 57 residues pruned to eliminate duplicates Z: 55 45.846 2.233 0.820 0.748 0.944 0.704 CA 1.303 55 residues pruned to eliminate duplicates Z: 46 51.679 2.280 0.866 0.769 0.978 0.711 CA 1.460 55 residues pruned to eliminate duplicates Z: 11 20.253 2.107 0.936 0.906 1.000 0.700 CA 1.117 11 residues pruned to eliminate duplicates Z: 84 58.923 2.258 0.677 0.779 0.964 0.783 CA 1.385 84 residues pruned to eliminate duplicates Z: 181 92.408 2.255 0.726 0.760 0.956 0.728 CA 1.470 181 residues pruned to eliminate duplicates Z: 45 49.435 2.276 0.825 0.779 0.977 0.727 CA 1.435 45 residues pruned to eliminate duplicates Z: 168 87.039 2.269 0.689 0.747 0.952 0.731 CA 1.480 168 residues pruned to eliminate duplicates Z: 52 48.841 2.215 0.829 0.713 0.980 0.686 CA 1.420 52 residues pruned to eliminate duplicates Z: 61 47.625 2.185 0.760 0.705 0.950 0.667 CA 1.397 61 residues pruned to eliminate duplicates Z: 47 47.853 2.237 0.959 0.742 0.957 0.652 CA 1.356 47 residues pruned to eliminate duplicates Z: 58 51.428 2.244 0.772 0.784 0.947 0.789 CA 1.408 58 residues pruned to eliminate duplicates Z: 82 57.904 2.267 0.627 0.810 0.975 0.827 CA 1.365 82 residues pruned to eliminate duplicates Z: 46 51.574 2.242 0.915 0.753 1.000 0.667 CA 1.429 46 residues pruned to eliminate duplicates Z: 17 28.765 2.207 1.029 0.760 0.875 0.875 CA 1.457 17 residues pruned to eliminate duplicates Z: 101 74.241 2.270 0.781 0.790 0.930 0.750 CA 1.531 101 residues pruned to eliminate duplicates Z: 46 50.368 2.250 0.906 0.769 1.000 0.711 CA 1.380 46 residues pruned to eliminate duplicates Z: 91 64.861 2.238 0.783 0.716 0.944 0.589 CA 1.492 91 residues pruned to eliminate duplicates Z: 9 4.593 1.912 0.271 0.196 0.875 0.375 CB 1.098 203 residues left after pruning, divided into chains as follows: A: 27 B: 170 C: 6 CC for partial structure against native data = 43.38 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.751 for dens.mod. cycle 2 = 0.300, Contrast = 0.811, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.822, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.833, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.836, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.834, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.832, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1406 peaks > 0.5 sigma used to seed fragment search Space for about 360 unique residues taking solvent into account 263 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 45.655 2.100 1.316 0.935 1.000 0.550 CA 1.463 B: 15 36.498 2.142 0.918 0.912 1.000 0.786 CA 1.682 C: 26 43.644 2.139 0.969 0.895 0.960 0.640 CA 1.548 D: 31 47.370 2.145 1.161 0.916 0.900 0.500 CB 1.464 16 residues pruned to eliminate duplicates E: 10 17.584 2.294 0.470 0.866 0.889 0.778 CA 1.432 F: 14 22.887 2.222 0.435 0.897 0.923 0.462 CA 1.544 14 residues pruned to eliminate duplicates G: 21 34.928 2.214 0.956 0.920 0.950 0.750 CA 1.337 H: 20 40.361 2.146 1.095 0.923 1.000 0.684 CA 1.448 20 residues pruned to eliminate duplicates I: 21 31.265 2.082 0.873 0.900 0.950 0.800 CA 1.348 21 residues pruned to eliminate duplicates J: 23 46.242 2.310 1.029 0.921 0.955 0.500 CA 1.550 K: 22 43.936 2.317 0.938 0.924 0.952 0.524 CA 1.574 22 residues pruned to eliminate duplicates L: 13 18.338 2.010 0.691 0.841 0.833 0.583 CA 1.394 M: 21 40.337 2.346 0.946 0.893 0.900 0.850 CA 1.576 21 residues pruned to eliminate duplicates N: 26 41.007 2.125 0.842 0.901 0.960 0.600 CA 1.558 26 residues pruned to eliminate duplicates O: 15 32.630 2.112 0.938 0.857 1.000 0.714 CB 1.570 15 residues pruned to eliminate duplicates P: 20 45.068 2.155 1.233 0.927 1.000 0.632 CA 1.505 20 residues pruned to eliminate duplicates Q: 26 41.181 2.102 0.865 0.899 1.000 0.720 CA 1.502 26 residues pruned to eliminate duplicates R: 11 13.491 2.070 0.622 0.834 0.800 0.500 CA 1.191 11 residues pruned to eliminate duplicates S: 19 37.401 2.244 0.898 0.946 1.000 0.833 CA 1.431 19 residues pruned to eliminate duplicates T: 31 51.430 2.152 1.036 0.924 0.967 0.600 CB 1.557 31 residues pruned to eliminate duplicates U: 22 46.248 2.306 1.006 0.923 0.952 0.476 CB 1.610 23 residues pruned to eliminate duplicates V: 15 19.850 2.208 0.259 0.904 0.929 0.786 CA 1.464 15 residues pruned to eliminate duplicates W: 29 47.569 2.219 1.098 0.907 0.964 0.750 CA 1.424 32 residues pruned to eliminate duplicates X: 14 23.820 2.185 0.496 0.859 1.000 0.462 CA 1.487 14 residues pruned to eliminate duplicates Y: 13 21.200 2.003 0.912 0.803 1.000 0.583 CA 1.226 13 residues pruned to eliminate duplicates Z: 22 52.120 2.328 1.074 0.936 1.000 0.524 CA 1.640 22 residues pruned to eliminate duplicates Z: 25 31.907 2.156 0.712 0.889 0.917 0.458 CA 1.386 20 residues pruned to eliminate duplicates Z: 21 39.037 2.064 1.019 0.922 1.000 0.800 CA 1.473 21 residues pruned to eliminate duplicates Z: 32 43.271 2.206 0.718 0.919 0.968 0.774 CA 1.493 32 residues pruned to eliminate duplicates Z: 14 30.715 2.225 1.026 0.905 0.923 0.538 CB 1.457 14 residues pruned to eliminate duplicates Z: 11 28.526 2.187 0.855 0.893 1.000 0.600 CA 1.597 10 residues pruned to eliminate duplicates Z: 26 46.809 2.132 1.046 0.922 1.000 0.520 CA 1.509 26 residues pruned to eliminate duplicates Z: 11 24.611 2.306 1.002 0.770 0.900 0.400 CA 1.475 11 residues pruned to eliminate duplicates Z: 16 27.932 2.091 0.867 0.820 0.933 0.667 CA 1.499 16 residues pruned to eliminate duplicates Z: 12 35.252 2.324 1.011 0.921 1.000 0.636 CA 1.600 12 residues pruned to eliminate duplicates Z: 31 54.142 2.232 1.074 0.923 0.967 0.567 CB 1.552 31 residues pruned to eliminate duplicates Z: 27 41.993 2.102 1.045 0.908 0.962 0.769 CA 1.416 27 residues pruned to eliminate duplicates Z: 22 40.091 2.268 1.074 0.929 0.952 0.857 CA 1.367 26 residues pruned to eliminate duplicates Z: 22 43.578 2.320 0.799 0.928 1.000 0.571 CA 1.596 22 residues pruned to eliminate duplicates Z: 153 96.908 2.251 0.927 0.749 0.941 0.605 CA 1.542 104 residues pruned to eliminate duplicates Z: 10 20.829 2.339 0.692 0.918 0.889 0.444 CA 1.391 10 residues pruned to eliminate duplicates Z: 11 19.306 2.026 0.768 0.860 0.900 0.800 CA 1.392 11 residues pruned to eliminate duplicates Z: 23 45.223 2.289 0.914 0.902 0.955 0.500 CB 1.645 23 residues pruned to eliminate duplicates Z: 21 30.348 2.090 0.785 0.890 0.950 0.850 CA 1.378 21 residues pruned to eliminate duplicates Z: 30 48.457 2.176 0.990 0.919 0.897 0.448 CA 1.633 30 residues pruned to eliminate duplicates Z: 15 16.881 2.105 0.449 0.835 0.857 0.571 CA 1.293 15 residues pruned to eliminate duplicates Z: 14 23.454 2.081 0.931 0.883 0.769 0.308 CA 1.522 14 residues pruned to eliminate duplicates Z: 11 27.257 2.112 0.851 0.897 1.000 1.000 CB 1.578 11 residues pruned to eliminate duplicates Z: 21 41.950 2.103 1.197 0.941 1.000 0.800 CA 1.409 21 residues pruned to eliminate duplicates Z: 21 33.874 2.111 1.063 0.921 0.900 0.850 CA 1.360 21 residues pruned to eliminate duplicates Z: 31 39.192 2.125 0.759 0.905 0.900 0.600 CB 1.514 31 residues pruned to eliminate duplicates Z: 18 22.114 2.222 0.492 0.922 1.000 0.941 CA 1.138 18 residues pruned to eliminate duplicates Z: 32 52.754 2.243 0.889 0.921 0.968 0.742 CB 1.626 32 residues pruned to eliminate duplicates Z: 22 42.659 2.071 1.295 0.944 0.952 0.714 CA 1.424 20 residues pruned to eliminate duplicates Z: 27 38.336 2.050 0.832 0.919 1.000 0.885 CA 1.411 27 residues pruned to eliminate duplicates Z: 11 28.115 2.161 0.970 0.866 1.000 0.800 CA 1.529 11 residues pruned to eliminate duplicates Z: 12 22.191 2.040 0.924 0.810 0.909 0.727 CA 1.431 12 residues pruned to eliminate duplicates Z: 18 23.698 2.209 0.429 0.941 0.941 0.824 CA 1.342 18 residues pruned to eliminate duplicates Z: 22 46.359 2.341 1.080 0.901 0.905 0.429 CA 1.639 22 residues pruned to eliminate duplicates Z: 25 39.470 2.156 0.772 0.915 1.000 0.792 CA 1.491 25 residues pruned to eliminate duplicates Z: 13 22.243 1.982 0.901 0.843 1.000 0.583 CA 1.269 13 residues pruned to eliminate duplicates Z: 22 40.320 2.298 0.758 0.929 1.000 0.714 CA 1.525 22 residues pruned to eliminate duplicates Z: 30 39.585 2.256 0.658 0.926 0.966 0.793 CA 1.427 30 residues pruned to eliminate duplicates Z: 19 31.318 2.147 0.730 0.925 1.000 0.556 CA 1.395 19 residues pruned to eliminate duplicates Z: 10 21.822 2.300 0.561 0.913 0.889 0.778 CA 1.613 10 residues pruned to eliminate duplicates Z: 22 47.077 2.315 0.998 0.932 0.952 0.619 CA 1.629 22 residues pruned to eliminate duplicates Z: 22 36.002 2.305 0.731 0.907 0.952 0.714 CA 1.469 22 residues pruned to eliminate duplicates Z: 24 42.369 2.193 0.962 0.932 0.957 0.478 CA 1.499 28 residues pruned to eliminate duplicates Z: 25 48.629 2.201 1.096 0.951 0.917 0.583 CA 1.618 25 residues pruned to eliminate duplicates Z: 20 39.308 2.179 1.018 0.935 1.000 0.842 CA 1.429 20 residues pruned to eliminate duplicates Z: 20 37.410 2.142 1.040 0.924 1.000 0.789 CA 1.380 20 residues pruned to eliminate duplicates Z: 30 47.594 2.167 1.070 0.914 0.931 0.345 CB 1.496 30 residues pruned to eliminate duplicates Z: 24 30.504 2.211 0.601 0.925 0.913 0.826 CA 1.381 24 residues pruned to eliminate duplicates Z: 32 48.244 2.168 0.969 0.929 0.968 0.484 CA 1.468 32 residues pruned to eliminate duplicates Z: 29 39.879 2.180 0.733 0.920 0.929 0.571 CB 1.513 29 residues pruned to eliminate duplicates Z: 25 36.013 2.149 0.846 0.906 0.875 0.583 CA 1.506 25 residues pruned to eliminate duplicates Z: 14 27.748 2.234 0.876 0.880 0.846 0.538 CB 1.572 14 residues pruned to eliminate duplicates Z: 17 26.078 2.290 0.424 0.946 0.938 0.875 CA 1.475 17 residues pruned to eliminate duplicates Z: 21 38.454 2.137 1.059 0.898 0.950 0.550 CA 1.472 21 residues pruned to eliminate duplicates Z: 25 39.911 2.196 0.866 0.891 0.958 0.667 CA 1.492 25 residues pruned to eliminate duplicates Z: 12 23.856 2.196 0.877 0.840 1.000 0.818 CA 1.302 12 residues pruned to eliminate duplicates Z: 21 37.854 2.248 0.994 0.907 0.950 0.800 CA 1.413 21 residues pruned to eliminate duplicates Z: 14 32.645 2.192 1.168 0.929 1.000 0.846 CA 1.334 14 residues pruned to eliminate duplicates Z: 19 31.807 2.193 0.902 0.951 0.944 0.444 CA 1.312 19 residues pruned to eliminate duplicates Z: 29 33.962 2.180 0.486 0.927 0.964 0.857 CA 1.440 29 residues pruned to eliminate duplicates Z: 19 35.588 2.160 1.087 0.888 0.889 0.389 CB 1.508 19 residues pruned to eliminate duplicates Z: 18 30.835 2.243 0.744 0.933 0.941 0.765 CA 1.418 18 residues pruned to eliminate duplicates Z: 24 45.449 2.228 1.168 0.912 0.870 0.435 CB 1.598 24 residues pruned to eliminate duplicates Z: 22 32.686 2.260 0.777 0.930 0.952 0.810 CA 1.304 22 residues pruned to eliminate duplicates Z: 9 9.794 2.008 0.427 0.793 0.875 0.750 CB 1.068 9 residues pruned to eliminate duplicates Z: 18 27.127 2.239 0.554 0.940 0.941 0.706 CA 1.394 18 residues pruned to eliminate duplicates Z: 18 24.526 2.189 0.518 0.918 0.941 0.824 CA 1.341 18 residues pruned to eliminate duplicates Z: 12 23.369 2.220 0.848 0.844 0.818 0.636 CA 1.561 12 residues pruned to eliminate duplicates Z: 31 42.429 2.104 1.042 0.900 0.900 0.667 CA 1.430 32 residues pruned to eliminate duplicates Z: 26 40.465 2.137 0.872 0.894 0.960 0.760 CA 1.512 26 residues pruned to eliminate duplicates Z: 23 37.640 2.303 0.701 0.922 0.955 0.727 CA 1.509 23 residues pruned to eliminate duplicates Z: 30 44.203 2.082 1.023 0.893 0.966 0.517 CB 1.449 30 residues pruned to eliminate duplicates Z: 19 36.167 2.214 0.830 0.947 1.000 0.889 CA 1.454 19 residues pruned to eliminate duplicates Z: 25 35.234 2.097 0.733 0.937 1.000 0.875 CA 1.378 25 residues pruned to eliminate duplicates Z: 19 22.847 2.186 0.505 0.906 0.944 0.833 CA 1.233 19 residues pruned to eliminate duplicates Z: 24 31.484 2.172 0.843 0.772 0.957 0.783 CA 1.348 24 residues pruned to eliminate duplicates Z: 32 56.032 2.190 1.264 0.912 0.968 0.613 CA 1.486 32 residues pruned to eliminate duplicates Z: 26 39.514 2.086 0.816 0.934 1.000 0.640 CA 1.455 27 residues pruned to eliminate duplicates Z: 16 28.093 2.044 0.813 0.902 0.933 0.400 CB 1.496 16 residues pruned to eliminate duplicates Z: 64 58.584 2.287 0.743 0.824 0.921 0.794 CA 1.519 89 residues pruned to eliminate duplicates Z: 14 21.331 1.963 1.032 0.753 0.923 0.615 CA 1.282 14 residues pruned to eliminate duplicates Z: 19 26.629 2.149 0.747 0.925 1.000 0.667 CA 1.173 19 residues pruned to eliminate duplicates Z: 25 44.115 2.185 0.984 0.936 1.000 0.875 CA 1.447 Z: 19 39.578 2.193 1.036 0.912 0.944 0.278 CA 1.567 19 residues pruned to eliminate duplicates Z: 24 27.933 2.124 0.794 0.901 0.913 0.739 CA 1.196 24 residues pruned to eliminate duplicates Z: 15 13.211 1.712 0.394 0.871 1.000 0.571 CB 1.079 Z: 22 45.424 2.335 1.007 0.910 0.952 0.762 CA 1.575 22 residues pruned to eliminate duplicates Z: 26 37.864 2.158 0.760 0.890 0.960 0.760 CA 1.494 26 residues pruned to eliminate duplicates Z: 15 25.759 1.985 1.131 0.942 0.857 0.357 CB 1.317 15 residues pruned to eliminate duplicates Z: 17 35.498 2.283 0.874 0.931 0.938 0.375 CA 1.546 17 residues pruned to eliminate duplicates Z: 17 30.335 2.286 0.693 0.924 0.938 0.812 CA 1.468 17 residues pruned to eliminate duplicates Z: 30 47.093 2.288 0.774 0.931 0.966 0.759 CA 1.560 30 residues pruned to eliminate duplicates Z: 20 25.909 2.229 0.568 0.900 1.000 0.789 CA 1.216 20 residues pruned to eliminate duplicates Z: 14 37.978 2.243 1.093 0.920 1.000 0.538 CB 1.580 14 residues pruned to eliminate duplicates Z: 14 31.865 2.153 1.409 0.857 1.000 0.846 CA 1.255 14 residues pruned to eliminate duplicates Z: 26 41.156 2.153 0.899 0.916 0.960 0.680 CA 1.482 26 residues pruned to eliminate duplicates Z: 25 40.329 2.160 0.839 0.907 1.000 0.792 CA 1.473 25 residues pruned to eliminate duplicates Z: 16 29.446 2.037 1.003 0.875 0.867 0.600 CB 1.564 16 residues pruned to eliminate duplicates Z: 23 40.577 2.261 1.054 0.900 0.909 0.591 CA 1.463 23 residues pruned to eliminate duplicates Z: 25 29.551 2.144 0.545 0.886 0.917 0.792 CA 1.433 25 residues pruned to eliminate duplicates Z: 38 33.499 2.076 0.732 0.681 0.919 0.622 CA 1.412 29 residues pruned to eliminate duplicates Z: 15 39.504 2.199 1.067 0.903 1.000 0.500 CB 1.655 15 residues pruned to eliminate duplicates Z: 21 34.035 2.069 1.022 0.913 0.950 0.850 CA 1.355 21 residues pruned to eliminate duplicates Z: 18 31.545 2.180 0.952 0.888 0.824 0.529 CA 1.573 18 residues pruned to eliminate duplicates Z: 23 40.412 2.195 1.040 0.898 1.000 0.500 CB 1.377 23 residues pruned to eliminate duplicates Z: 32 46.074 2.162 1.030 0.898 0.935 0.387 CB 1.442 32 residues pruned to eliminate duplicates Z: 26 44.523 2.147 0.937 0.904 1.000 0.560 CA 1.525 25 residues pruned to eliminate duplicates Z: 20 43.739 2.113 1.453 0.935 0.947 0.368 CB 1.423 21 residues pruned to eliminate duplicates Z: 26 34.467 2.116 0.783 0.927 0.880 0.600 CB 1.456 26 residues pruned to eliminate duplicates Z: 19 29.335 2.192 0.807 0.925 1.000 0.722 CA 1.225 19 residues pruned to eliminate duplicates Z: 20 24.648 2.017 0.685 0.829 1.000 0.789 CA 1.252 20 residues pruned to eliminate duplicates Z: 16 11.185 1.641 0.428 0.852 0.867 0.800 CB 1.051 16 residues pruned to eliminate duplicates Z: 24 37.791 2.167 0.913 0.900 0.957 0.739 CA 1.419 24 residues pruned to eliminate duplicates Z: 24 37.742 2.179 0.971 0.924 0.913 0.391 CB 1.409 24 residues pruned to eliminate duplicates Z: 16 26.749 2.130 0.812 0.912 0.933 0.533 CA 1.358 16 residues pruned to eliminate duplicates Z: 19 27.350 2.216 0.585 0.875 1.000 0.944 CA 1.335 19 residues pruned to eliminate duplicates Z: 32 40.975 2.201 0.792 0.906 0.968 0.710 CA 1.371 32 residues pruned to eliminate duplicates Z: 20 31.682 2.166 0.732 0.930 1.000 1.000 CA 1.354 20 residues pruned to eliminate duplicates Z: 22 37.493 2.308 0.793 0.921 0.952 0.857 CA 1.461 22 residues pruned to eliminate duplicates Z: 57 47.951 2.129 0.856 0.786 0.946 0.714 CA 1.332 57 residues pruned to eliminate duplicates Z: 17 32.803 2.201 0.879 0.934 1.000 0.750 CA 1.382 17 residues pruned to eliminate duplicates Z: 31 44.538 2.152 1.246 0.886 0.867 0.367 CB 1.401 31 residues pruned to eliminate duplicates Z: 22 23.553 1.908 0.776 0.785 0.952 0.762 CA 1.239 22 residues pruned to eliminate duplicates Z: 32 55.823 2.222 1.114 0.939 0.968 0.548 CB 1.532 32 residues pruned to eliminate duplicates Z: 22 38.761 2.302 0.946 0.891 0.952 0.762 CA 1.425 22 residues pruned to eliminate duplicates Z: 26 35.119 2.121 0.677 0.881 0.960 0.720 CA 1.490 26 residues pruned to eliminate duplicates Z: 19 23.614 2.173 0.359 0.949 1.000 1.000 CA 1.301 19 residues pruned to eliminate duplicates Z: 6 6.977 1.582 0.405 0.731 1.000 1.000 CA 1.140 6 residues pruned to eliminate duplicates Z: 18 32.227 2.196 0.912 0.935 0.941 0.706 CA 1.379 18 residues pruned to eliminate duplicates Z: 26 34.535 2.064 0.724 0.930 1.000 0.920 CA 1.357 26 residues pruned to eliminate duplicates Z: 14 11.587 1.846 0.425 0.808 0.769 0.615 CB 1.215 14 residues pruned to eliminate duplicates Z: 26 35.894 2.130 0.737 0.899 0.960 0.880 CA 1.444 26 residues pruned to eliminate duplicates Z: 151 99.925 2.247 0.915 0.771 0.960 0.620 CA 1.554 151 residues pruned to eliminate duplicates Z: 64 60.067 2.168 0.972 0.786 0.952 0.603 CA 1.445 66 residues pruned to eliminate duplicates Z: 18 26.580 2.225 0.688 0.911 0.882 0.588 CA 1.378 18 residues pruned to eliminate duplicates Z: 26 41.653 2.159 0.922 0.915 0.960 0.840 CA 1.478 26 residues pruned to eliminate duplicates Z: 22 21.327 1.860 0.636 0.773 0.952 0.571 CA 1.261 22 residues pruned to eliminate duplicates Z: 13 18.689 1.835 1.135 0.723 0.917 0.750 CA 1.229 13 residues pruned to eliminate duplicates Z: 22 42.960 2.276 1.092 0.913 0.952 0.714 CB 1.463 22 residues pruned to eliminate duplicates Z: 7 4.810 1.387 0.406 0.653 0.833 0.667 CA 1.048 Z: 21 23.928 1.859 0.684 0.854 0.950 0.650 CA 1.329 21 residues pruned to eliminate duplicates Z: 13 15.397 2.064 0.536 0.794 0.833 0.333 CB 1.300 13 residues pruned to eliminate duplicates Z: 30 54.005 2.256 1.396 0.925 0.931 0.621 CB 1.398 30 residues pruned to eliminate duplicates Z: 23 44.661 2.179 1.329 0.914 0.864 0.636 CA 1.536 23 residues pruned to eliminate duplicates Z: 22 36.952 2.239 1.051 0.918 0.857 0.667 CB 1.445 22 residues pruned to eliminate duplicates Z: 8 4.082 1.430 -0.008 0.621 1.000 0.571 N 0.970 Z: 30 34.980 2.122 0.827 0.889 0.931 0.724 CA 1.295 30 residues pruned to eliminate duplicates Z: 21 21.056 1.987 0.479 0.819 1.000 0.750 CB 1.215 21 residues pruned to eliminate duplicates Z: 23 23.227 1.852 0.689 0.799 0.955 0.500 CA 1.276 23 residues pruned to eliminate duplicates Z: 27 32.927 2.096 0.609 0.895 1.000 0.808 CA 1.372 26 residues pruned to eliminate duplicates Z: 6 2.737 1.563 0.765 0.285 0.600 0.200 CB 0.943 6 residues pruned to eliminate duplicates Z: 26 28.870 2.083 0.643 0.915 0.960 0.920 CA 1.242 26 residues pruned to eliminate duplicates Z: 22 16.508 1.842 0.554 0.788 0.857 0.524 CB 1.140 22 residues pruned to eliminate duplicates Z: 18 33.485 2.214 0.940 0.931 1.000 0.765 CA 1.322 18 residues pruned to eliminate duplicates Z: 32 49.962 2.201 1.087 0.917 0.935 0.452 CA 1.474 32 residues pruned to eliminate duplicates Z: 11 22.013 2.068 0.737 0.924 0.900 0.700 CB 1.511 11 residues pruned to eliminate duplicates Z: 24 20.788 1.824 0.752 0.836 0.913 0.609 CB 1.112 24 residues pruned to eliminate duplicates Z: 18 28.966 2.254 0.582 0.926 1.000 0.882 CA 1.381 18 residues pruned to eliminate duplicates Z: 26 30.888 2.117 0.522 0.887 1.000 0.880 CA 1.382 26 residues pruned to eliminate duplicates Z: 44 57.194 2.320 0.881 0.817 0.977 0.581 CA 1.553 44 residues pruned to eliminate duplicates Z: 20 44.274 2.255 1.160 0.931 0.947 0.421 CB 1.538 20 residues pruned to eliminate duplicates Z: 21 22.201 1.880 0.724 0.805 0.950 0.700 CA 1.235 21 residues pruned to eliminate duplicates Z: 22 44.027 2.297 0.913 0.943 1.000 0.857 CA 1.515 22 residues pruned to eliminate duplicates Z: 26 42.566 2.131 1.019 0.905 0.960 0.640 CA 1.467 27 residues pruned to eliminate duplicates Z: 25 22.923 1.850 0.678 0.832 0.958 0.667 CA 1.180 25 residues pruned to eliminate duplicates Z: 62 57.264 2.275 0.783 0.741 0.967 0.557 CA 1.506 62 residues pruned to eliminate duplicates Z: 72 71.402 2.226 1.099 0.780 0.915 0.451 CA 1.548 72 residues pruned to eliminate duplicates Z: 11 24.605 2.194 1.063 0.839 1.000 0.700 CA 1.284 11 residues pruned to eliminate duplicates Z: 22 23.903 1.944 0.653 0.776 1.000 0.810 CB 1.273 22 residues pruned to eliminate duplicates Z: 21 19.973 1.880 0.733 0.833 0.950 0.700 CA 1.083 21 residues pruned to eliminate duplicates Z: 19 35.518 2.156 0.981 0.915 1.000 0.833 CA 1.385 19 residues pruned to eliminate duplicates Z: 7 3.642 1.742 -0.196 0.542 0.833 0.333 CB 1.223 7 residues pruned to eliminate duplicates Z: 22 45.795 2.258 1.084 0.926 0.905 0.333 CB 1.645 22 residues pruned to eliminate duplicates Z: 31 51.129 2.231 1.085 0.932 0.967 0.667 CA 1.450 31 residues pruned to eliminate duplicates Z: 23 20.889 1.882 0.670 0.817 0.864 0.682 CA 1.246 23 residues pruned to eliminate duplicates Z: 87 63.460 2.240 0.695 0.772 0.953 0.744 CA 1.486 87 residues pruned to eliminate duplicates Z: 10 3.855 1.501 0.304 0.376 0.667 0.444 CB 1.124 Z: 21 12.335 1.843 0.293 0.700 0.900 0.550 CB 1.072 25 residues pruned to eliminate duplicates Z: 80 75.026 2.200 1.087 0.792 0.987 0.620 CA 1.441 86 residues pruned to eliminate duplicates Z: 149 98.934 2.241 0.931 0.773 0.939 0.486 CA 1.572 152 residues pruned to eliminate duplicates Z: 6 7.152 2.013 0.201 0.391 1.000 0.800 CA 1.485 Z: 99 71.644 2.224 0.771 0.768 0.949 0.673 CA 1.527 99 residues pruned to eliminate duplicates Z: 13 18.556 2.020 0.703 0.752 0.917 0.500 CB 1.356 13 residues pruned to eliminate duplicates Z: 55 42.990 2.145 0.839 0.677 0.926 0.630 CA 1.360 53 residues pruned to eliminate duplicates Z: 31 48.843 2.174 1.100 0.940 0.967 0.567 CA 1.404 31 residues pruned to eliminate duplicates Z: 14 28.520 2.207 0.728 0.864 1.000 0.692 CA 1.521 14 residues pruned to eliminate duplicates Z: 13 9.029 1.755 0.363 0.736 0.917 0.667 CA 0.961 13 residues pruned to eliminate duplicates Z: 27 30.430 2.041 0.688 0.869 1.000 0.654 CA 1.265 27 residues pruned to eliminate duplicates Z: 35 51.504 2.295 0.993 0.816 0.971 0.588 CA 1.512 35 residues pruned to eliminate duplicates Z: 20 47.542 2.183 1.361 0.941 1.000 0.895 CA 1.469 20 residues pruned to eliminate duplicates Z: 37 37.372 2.241 0.666 0.763 0.972 0.806 CA 1.358 37 residues pruned to eliminate duplicates Z: 7 3.683 1.419 0.470 0.391 0.833 0.333 CB 0.971 Z: 44 55.009 2.270 0.858 0.826 0.953 0.744 CA 1.574 44 residues pruned to eliminate duplicates Z: 113 81.321 2.169 1.047 0.757 0.929 0.455 CA 1.483 104 residues pruned to eliminate duplicates Z: 28 50.962 2.237 1.173 0.937 1.000 0.519 CA 1.404 28 residues pruned to eliminate duplicates Z: 13 25.923 2.233 0.878 0.870 0.917 0.583 CA 1.421 13 residues pruned to eliminate duplicates Z: 12 8.786 1.677 0.465 0.795 0.818 0.364 CB 1.018 12 residues pruned to eliminate duplicates Z: 6 2.827 1.249 0.881 0.479 0.800 0.600 CB 0.687 Z: 26 29.806 2.146 0.899 0.686 0.960 0.760 CA 1.285 26 residues pruned to eliminate duplicates Z: 14 29.404 2.161 1.133 0.810 0.923 0.923 CA 1.463 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 28 37.479 2.064 0.886 0.854 1.000 0.704 CA 1.368 28 residues pruned to eliminate duplicates Z: 26 35.360 2.132 0.620 0.891 1.000 0.800 CA 1.472 26 residues pruned to eliminate duplicates Z: 28 34.394 2.052 0.808 0.842 0.963 0.593 CA 1.380 28 residues pruned to eliminate duplicates Z: 27 38.778 2.098 0.839 0.916 1.000 0.769 CA 1.393 27 residues pruned to eliminate duplicates Z: 27 33.057 2.096 0.606 0.905 1.000 0.923 CA 1.370 27 residues pruned to eliminate duplicates Z: 25 36.614 2.182 0.744 0.895 0.958 0.750 CA 1.470 25 residues pruned to eliminate duplicates Z: 28 36.864 2.024 0.941 0.852 0.963 0.704 CA 1.388 28 residues pruned to eliminate duplicates Z: 26 41.438 2.181 0.823 0.895 1.000 0.800 CA 1.494 26 residues pruned to eliminate duplicates Z: 28 33.407 2.049 0.819 0.819 0.963 0.741 CA 1.358 28 residues pruned to eliminate duplicates Z: 28 37.970 2.050 0.811 0.874 1.000 0.815 CA 1.432 28 residues pruned to eliminate duplicates Z: 22 40.368 2.163 1.037 0.918 0.952 0.714 CA 1.480 22 residues pruned to eliminate duplicates Z: 26 39.681 2.142 0.879 0.909 1.000 0.680 CA 1.400 26 residues pruned to eliminate duplicates Z: 26 39.402 2.126 0.958 0.900 0.960 0.640 CA 1.408 26 residues pruned to eliminate duplicates Z: 28 36.613 2.040 0.918 0.876 0.963 0.630 CA 1.359 28 residues pruned to eliminate duplicates Z: 28 38.433 2.017 0.976 0.891 0.926 0.630 CB 1.441 28 residues pruned to eliminate duplicates Z: 25 42.666 2.190 0.887 0.907 1.000 0.667 CA 1.497 25 residues pruned to eliminate duplicates Z: 26 45.020 2.156 0.941 0.898 1.000 0.760 CA 1.538 26 residues pruned to eliminate duplicates Z: 27 42.320 2.114 1.010 0.892 1.000 0.577 CA 1.403 27 residues pruned to eliminate duplicates Z: 27 41.014 2.115 0.949 0.892 1.000 0.808 CA 1.402 27 residues pruned to eliminate duplicates Z: 27 35.020 2.106 0.805 0.888 0.923 0.692 CA 1.409 27 residues pruned to eliminate duplicates Z: 28 38.332 2.045 1.017 0.864 1.000 0.741 CA 1.311 28 residues pruned to eliminate duplicates Z: 27 42.792 2.107 1.026 0.909 1.000 0.769 CA 1.396 27 residues pruned to eliminate duplicates Z: 28 45.293 2.080 1.092 0.893 1.000 0.741 CA 1.438 27 residues pruned to eliminate duplicates Z: 24 46.582 2.249 0.992 0.934 1.000 0.783 CA 1.512 24 residues pruned to eliminate duplicates Z: 28 38.227 2.065 0.977 0.861 0.963 0.667 CA 1.375 28 residues pruned to eliminate duplicates Z: 102 81.510 2.208 0.970 0.787 0.960 0.535 CA 1.509 102 residues pruned to eliminate duplicates Z: 187 104.645 2.230 0.910 0.738 0.957 0.591 CA 1.520 187 residues pruned to eliminate duplicates Z: 135 98.285 2.269 0.926 0.808 0.948 0.560 CA 1.566 135 residues pruned to eliminate duplicates Z: 54 53.396 2.233 0.768 0.738 0.943 0.491 CA 1.590 54 residues pruned to eliminate duplicates Z: 122 70.966 2.226 0.744 0.727 0.917 0.579 CA 1.478 122 residues pruned to eliminate duplicates Z: 136 89.541 2.259 0.859 0.758 0.941 0.593 CA 1.551 136 residues pruned to eliminate duplicates Z: 103 80.995 2.201 0.965 0.787 0.961 0.569 CB 1.499 103 residues pruned to eliminate duplicates Z: 185 96.055 2.199 0.851 0.729 0.951 0.620 CA 1.487 185 residues pruned to eliminate duplicates Z: 91 59.332 2.196 0.723 0.690 0.956 0.611 CA 1.455 91 residues pruned to eliminate duplicates Z: 102 65.839 2.220 0.751 0.735 0.931 0.653 CA 1.467 102 residues pruned to eliminate duplicates Z: 79 67.229 2.281 0.814 0.754 0.974 0.718 CA 1.505 19 residues pruned to eliminate duplicates Z: 20 23.838 2.230 0.434 0.845 1.000 0.895 CA 1.272 20 residues pruned to eliminate duplicates Z: 65 52.297 2.233 0.754 0.719 0.938 0.719 CA 1.460 67 residues pruned to eliminate duplicates Z: 18 26.593 2.259 0.599 0.946 1.000 0.941 CA 1.235 18 residues pruned to eliminate duplicates Z: 64 58.611 2.273 0.783 0.720 0.968 0.683 CA 1.541 64 residues pruned to eliminate duplicates Z: 63 69.683 2.294 0.875 0.823 0.984 0.645 CA 1.580 63 residues pruned to eliminate duplicates Z: 18 31.374 2.233 0.830 0.930 0.941 0.529 CA 1.384 18 residues pruned to eliminate duplicates Z: 79 67.433 2.265 0.869 0.736 0.974 0.641 CA 1.498 79 residues pruned to eliminate duplicates Z: 159 88.685 2.199 0.865 0.727 0.943 0.481 CA 1.487 159 residues pruned to eliminate duplicates Z: 135 96.542 2.269 0.988 0.753 0.933 0.515 CA 1.583 135 residues pruned to eliminate duplicates Z: 180 105.940 2.240 0.887 0.762 0.961 0.564 CA 1.544 180 residues pruned to eliminate duplicates Z: 60 54.284 2.235 0.800 0.694 0.949 0.661 CA 1.551 60 residues pruned to eliminate duplicates Z: 177 99.498 2.219 0.922 0.743 0.955 0.574 CA 1.482 63 residues pruned to eliminate duplicates Z: 17 34.098 2.313 0.848 0.938 0.938 0.625 CA 1.479 17 residues pruned to eliminate duplicates Z: 141 91.556 2.232 0.898 0.743 0.950 0.507 CA 1.547 141 residues pruned to eliminate duplicates Z: 78 70.947 2.279 0.902 0.740 0.961 0.610 CA 1.566 78 residues pruned to eliminate duplicates Z: 80 67.002 2.252 0.876 0.731 0.937 0.608 CA 1.547 80 residues pruned to eliminate duplicates Z: 80 67.010 2.241 0.859 0.739 0.949 0.620 CA 1.539 80 residues pruned to eliminate duplicates Z: 145 95.154 2.219 0.911 0.777 0.958 0.569 CA 1.529 145 residues pruned to eliminate duplicates Z: 137 97.111 2.241 0.956 0.766 0.963 0.581 CA 1.558 137 residues pruned to eliminate duplicates Z: 105 74.479 2.239 0.831 0.752 0.952 0.644 CA 1.495 107 residues pruned to eliminate duplicates Z: 24 34.946 2.276 0.671 0.854 0.913 0.652 CA 1.550 24 residues pruned to eliminate duplicates Z: 166 102.849 2.227 0.898 0.777 0.964 0.564 CA 1.540 166 residues pruned to eliminate duplicates Z: 62 60.193 2.279 0.831 0.733 0.967 0.590 CA 1.549 62 residues pruned to eliminate duplicates Z: 62 65.756 2.297 0.903 0.755 0.984 0.672 CA 1.560 62 residues pruned to eliminate duplicates Z: 177 105.916 2.215 0.940 0.753 0.949 0.506 CA 1.563 177 residues pruned to eliminate duplicates Z: 81 74.224 2.261 0.957 0.767 0.950 0.625 CA 1.558 81 residues pruned to eliminate duplicates Z: 66 58.260 2.230 0.793 0.721 0.985 0.600 CA 1.504 66 residues pruned to eliminate duplicates Z: 79 67.708 2.258 0.873 0.734 0.949 0.667 CA 1.549 79 residues pruned to eliminate duplicates Z: 78 72.874 2.278 0.964 0.754 0.961 0.597 CA 1.541 78 residues pruned to eliminate duplicates Z: 78 67.334 2.273 0.863 0.748 0.961 0.688 CA 1.511 78 residues pruned to eliminate duplicates Z: 62 55.475 2.221 0.847 0.699 0.951 0.705 CA 1.519 62 residues pruned to eliminate duplicates Z: 170 97.990 2.215 0.915 0.741 0.941 0.550 CA 1.522 170 residues pruned to eliminate duplicates Z: 181 109.067 2.214 1.019 0.758 0.950 0.533 CA 1.522 181 residues pruned to eliminate duplicates Z: 78 64.141 2.252 0.832 0.743 0.974 0.623 CA 1.463 78 residues pruned to eliminate duplicates Z: 103 69.376 2.183 0.807 0.751 0.951 0.686 CA 1.464 103 residues pruned to eliminate duplicates Z: 77 73.215 2.296 0.906 0.754 0.974 0.684 CA 1.572 77 residues pruned to eliminate duplicates Z: 58 65.726 2.284 0.927 0.790 0.947 0.649 CA 1.618 58 residues pruned to eliminate duplicates Z: 127 83.003 2.238 0.869 0.741 0.944 0.579 CA 1.509 127 residues pruned to eliminate duplicates Z: 102 71.564 2.231 0.780 0.716 0.941 0.545 CA 1.568 102 residues pruned to eliminate duplicates Z: 134 93.007 2.228 0.989 0.740 0.917 0.391 CB 1.600 134 residues pruned to eliminate duplicates Z: 58 56.734 2.256 0.904 0.702 0.930 0.456 CA 1.566 58 residues pruned to eliminate duplicates Z: 46 40.776 2.208 0.774 0.613 0.933 0.689 CA 1.494 46 residues pruned to eliminate duplicates Z: 23 19.553 1.983 0.663 0.475 0.909 0.455 CA 1.427 23 residues pruned to eliminate duplicates Z: 154 99.660 2.251 0.962 0.750 0.948 0.575 CA 1.540 154 residues pruned to eliminate duplicates Z: 153 106.889 2.246 1.028 0.758 0.967 0.533 CA 1.564 153 residues pruned to eliminate duplicates Z: 165 102.494 2.239 0.949 0.766 0.957 0.579 CA 1.513 176 residues pruned to eliminate duplicates Z: 13 24.822 2.284 0.750 0.696 1.000 0.833 CA 1.499 13 residues pruned to eliminate duplicates Z: 31 31.828 2.190 0.633 0.589 0.967 0.567 CB 1.543 31 residues pruned to eliminate duplicates Z: 79 67.284 2.255 0.884 0.738 0.936 0.641 CA 1.547 79 residues pruned to eliminate duplicates Z: 46 41.056 2.186 0.832 0.660 0.911 0.689 CA 1.446 46 residues pruned to eliminate duplicates Z: 171 96.631 2.218 0.873 0.755 0.941 0.471 CA 1.511 171 residues pruned to eliminate duplicates Z: 171 96.050 2.227 0.885 0.732 0.935 0.488 CA 1.524 171 residues pruned to eliminate duplicates Z: 82 64.118 2.223 0.877 0.712 0.914 0.704 CA 1.542 82 residues pruned to eliminate duplicates Z: 79 70.421 2.269 1.014 0.742 0.923 0.603 CA 1.523 79 residues pruned to eliminate duplicates Z: 104 81.267 2.240 0.915 0.770 0.951 0.680 CA 1.545 104 residues pruned to eliminate duplicates Z: 79 67.636 2.281 0.862 0.736 0.949 0.615 CA 1.538 79 residues pruned to eliminate duplicates Z: 80 76.364 2.279 0.943 0.773 0.975 0.608 CA 1.564 80 residues pruned to eliminate duplicates Z: 79 67.473 2.269 0.857 0.738 0.987 0.551 CA 1.484 79 residues pruned to eliminate duplicates Z: 180 101.918 2.239 0.876 0.758 0.961 0.547 CA 1.500 180 residues pruned to eliminate duplicates Z: 80 61.822 2.257 0.788 0.730 0.937 0.658 CA 1.496 80 residues pruned to eliminate duplicates Z: 73 64.255 2.248 0.956 0.727 0.944 0.694 CA 1.487 73 residues pruned to eliminate duplicates Z: 16 40.381 2.257 1.407 0.870 1.000 0.933 CA 1.402 16 residues pruned to eliminate duplicates Z: 20 27.794 2.148 0.883 0.854 0.947 0.737 CA 1.229 20 residues pruned to eliminate duplicates Z: 20 31.793 2.126 0.960 0.857 0.947 0.895 CA 1.361 20 residues pruned to eliminate duplicates Z: 19 43.206 2.240 1.277 0.899 1.000 0.944 CA 1.428 19 residues pruned to eliminate duplicates Z: 20 38.602 2.198 1.148 0.850 1.000 0.789 CA 1.389 20 residues pruned to eliminate duplicates Z: 19 34.411 2.225 0.976 0.904 0.944 0.889 CA 1.392 19 residues pruned to eliminate duplicates Z: 22 36.498 2.090 1.105 0.846 0.952 0.667 CA 1.413 22 residues pruned to eliminate duplicates Z: 21 39.392 2.144 1.167 0.892 0.950 0.700 CA 1.434 21 residues pruned to eliminate duplicates Z: 20 38.660 2.178 1.085 0.932 0.947 0.737 CA 1.440 20 residues pruned to eliminate duplicates Z: 79 69.426 2.241 0.930 0.757 0.962 0.564 CA 1.504 79 residues pruned to eliminate duplicates Z: 19 41.795 2.252 1.299 0.899 0.944 0.722 CA 1.440 19 residues pruned to eliminate duplicates Z: 21 37.428 2.128 1.175 0.808 0.900 0.600 CB 1.536 21 residues pruned to eliminate duplicates Z: 138 98.078 2.250 0.955 0.769 0.949 0.547 CA 1.582 138 residues pruned to eliminate duplicates Z: 18 42.640 2.202 1.386 0.902 0.941 0.706 CB 1.492 18 residues pruned to eliminate duplicates Z: 19 44.729 2.193 1.429 0.918 0.944 0.500 CB 1.478 19 residues pruned to eliminate duplicates Z: 75 62.276 2.217 0.939 0.790 0.905 0.703 CA 1.442 59 residues pruned to eliminate duplicates Z: 16 18.559 1.940 0.873 0.672 0.867 0.667 CA 1.298 16 residues pruned to eliminate duplicates Z: 47 34.406 2.126 0.675 0.676 0.891 0.630 CA 1.359 47 residues pruned to eliminate duplicates Z: 8 3.560 1.537 0.582 0.186 0.857 0.000 CA 0.942 Z: 12 22.560 2.129 0.925 0.721 0.909 0.545 CB 1.495 Z: 10 23.378 2.334 0.720 0.787 1.000 0.778 CA 1.508 10 residues pruned to eliminate duplicates Z: 54 46.969 2.188 0.814 0.803 0.962 0.755 CA 1.296 66 residues pruned to eliminate duplicates Z: 76 59.646 2.248 0.704 0.781 0.987 0.707 CA 1.422 76 residues pruned to eliminate duplicates Z: 174 94.908 2.254 0.763 0.764 0.977 0.734 CA 1.471 174 residues pruned to eliminate duplicates Z: 56 44.217 2.174 0.769 0.784 0.927 0.727 CA 1.302 56 residues pruned to eliminate duplicates Z: 52 45.387 2.183 0.685 0.797 0.980 0.686 CA 1.358 52 residues pruned to eliminate duplicates Z: 45 47.465 2.190 0.950 0.759 0.955 0.614 CA 1.394 45 residues pruned to eliminate duplicates Z: 49 39.332 2.143 0.819 0.756 0.938 0.667 CA 1.237 49 residues pruned to eliminate duplicates Z: 55 46.069 2.181 0.795 0.763 0.963 0.685 CA 1.316 55 residues pruned to eliminate duplicates Z: 81 55.826 2.241 0.685 0.784 0.975 0.725 CA 1.320 81 residues pruned to eliminate duplicates Z: 26 36.178 2.283 0.925 0.835 0.960 0.840 CA 1.285 26 residues pruned to eliminate duplicates Z: 55 49.951 2.264 0.676 0.794 0.963 0.759 CA 1.437 55 residues pruned to eliminate duplicates Z: 171 89.806 2.230 0.745 0.738 0.965 0.700 CA 1.483 171 residues pruned to eliminate duplicates Z: 63 47.836 2.166 0.791 0.760 0.935 0.758 CA 1.329 63 residues pruned to eliminate duplicates Z: 175 86.497 2.249 0.674 0.752 0.960 0.724 CA 1.449 175 residues pruned to eliminate duplicates Z: 17 32.874 2.289 0.995 0.821 1.000 0.875 CA 1.362 17 residues pruned to eliminate duplicates Z: 54 42.751 2.089 0.925 0.704 0.925 0.679 CA 1.311 54 residues pruned to eliminate duplicates Z: 60 50.311 2.198 0.771 0.780 0.966 0.746 CA 1.361 60 residues pruned to eliminate duplicates Z: 45 40.091 2.134 0.875 0.764 0.932 0.636 CA 1.283 45 residues pruned to eliminate duplicates Z: 54 49.396 2.163 0.911 0.772 0.962 0.736 CA 1.342 54 residues pruned to eliminate duplicates Z: 46 52.538 2.206 0.996 0.768 0.978 0.689 CA 1.435 46 residues pruned to eliminate duplicates Z: 72 61.418 2.282 0.785 0.767 1.000 0.704 CA 1.412 72 residues pruned to eliminate duplicates Z: 53 49.098 2.189 0.882 0.793 0.962 0.692 CA 1.330 53 residues pruned to eliminate duplicates Z: 30 34.477 2.168 0.801 0.834 0.966 0.793 CA 1.273 30 residues pruned to eliminate duplicates Z: 59 52.840 2.214 0.859 0.774 0.966 0.707 CA 1.371 59 residues pruned to eliminate duplicates Z: 26 39.759 2.276 0.921 0.832 0.960 0.760 CA 1.423 26 residues pruned to eliminate duplicates Z: 84 62.639 2.216 0.821 0.742 0.940 0.639 CA 1.460 84 residues pruned to eliminate duplicates Z: 84 56.443 2.145 0.837 0.758 0.928 0.627 CA 1.347 84 residues pruned to eliminate duplicates Z: 23 39.626 2.283 1.064 0.859 0.955 0.636 CA 1.382 23 residues pruned to eliminate duplicates Z: 103 70.889 2.201 0.810 0.776 0.951 0.647 CA 1.452 103 residues pruned to eliminate duplicates Z: 154 88.760 2.255 0.741 0.780 0.954 0.712 CA 1.496 154 residues pruned to eliminate duplicates Z: 67 58.837 2.189 0.877 0.761 0.970 0.621 CA 1.441 67 residues pruned to eliminate duplicates Z: 28 48.374 2.272 1.037 0.866 0.963 0.630 CA 1.529 28 residues pruned to eliminate duplicates Z: 28 51.762 2.296 1.056 0.879 1.000 0.593 CA 1.531 28 residues pruned to eliminate duplicates Z: 154 89.386 2.249 0.780 0.753 0.961 0.614 CA 1.499 154 residues pruned to eliminate duplicates Z: 83 57.133 2.170 0.821 0.740 0.927 0.659 CA 1.389 83 residues pruned to eliminate duplicates Z: 100 65.337 2.156 0.822 0.744 0.949 0.657 CA 1.415 100 residues pruned to eliminate duplicates Z: 179 91.442 2.211 0.802 0.754 0.944 0.685 CA 1.453 179 residues pruned to eliminate duplicates Z: 82 63.402 2.208 0.900 0.762 0.963 0.617 CA 1.382 82 residues pruned to eliminate duplicates Z: 166 93.864 2.245 0.810 0.769 0.952 0.673 CA 1.489 166 residues pruned to eliminate duplicates Z: 56 64.053 2.247 1.021 0.777 0.982 0.709 CA 1.517 56 residues pruned to eliminate duplicates Z: 174 94.451 2.223 0.825 0.772 0.948 0.676 CA 1.468 174 residues pruned to eliminate duplicates Z: 105 65.382 2.238 0.705 0.719 0.933 0.683 CA 1.478 105 residues pruned to eliminate duplicates Z: 49 56.690 2.248 1.009 0.804 0.979 0.562 CA 1.419 49 residues pruned to eliminate duplicates Z: 183 92.701 2.221 0.815 0.761 0.934 0.670 CA 1.448 183 residues pruned to eliminate duplicates Z: 181 100.699 2.241 0.859 0.760 0.967 0.633 CA 1.479 181 residues pruned to eliminate duplicates Z: 101 75.594 2.213 0.888 0.791 0.950 0.560 CA 1.476 101 residues pruned to eliminate duplicates Z: 72 65.321 2.238 0.852 0.780 0.958 0.577 CA 1.525 72 residues pruned to eliminate duplicates Z: 76 63.569 2.191 0.964 0.775 0.947 0.547 CA 1.413 76 residues pruned to eliminate duplicates Z: 81 64.448 2.200 0.926 0.771 0.925 0.575 CA 1.446 81 residues pruned to eliminate duplicates Z: 83 64.326 2.207 0.925 0.724 0.915 0.585 CA 1.493 83 residues pruned to eliminate duplicates Z: 50 54.226 2.230 1.085 0.788 0.898 0.551 CB 1.441 50 residues pruned to eliminate duplicates Z: 84 66.873 2.186 0.973 0.714 0.940 0.542 CA 1.492 84 residues pruned to eliminate duplicates Z: 90 67.558 2.169 1.004 0.719 0.921 0.539 CA 1.467 90 residues pruned to eliminate duplicates Z: 99 76.344 2.205 0.944 0.773 0.949 0.541 CA 1.490 99 residues pruned to eliminate duplicates Z: 165 101.466 2.239 0.920 0.767 0.970 0.604 CA 1.501 165 residues pruned to eliminate duplicates Z: 76 57.344 2.193 0.896 0.707 0.920 0.480 CA 1.434 76 residues pruned to eliminate duplicates Z: 165 99.991 2.238 0.883 0.760 0.982 0.604 CA 1.499 165 residues pruned to eliminate duplicates Z: 179 102.852 2.235 0.908 0.765 0.955 0.573 CA 1.497 179 residues pruned to eliminate duplicates Z: 153 95.061 2.256 0.888 0.763 0.947 0.605 CA 1.513 153 residues pruned to eliminate duplicates Z: 86 62.519 2.226 0.724 0.721 0.953 0.624 CA 1.519 86 residues pruned to eliminate duplicates Z: 152 98.009 2.251 0.954 0.759 0.934 0.596 CA 1.543 152 residues pruned to eliminate duplicates Z: 181 101.273 2.248 0.859 0.765 0.961 0.644 CA 1.486 181 residues pruned to eliminate duplicates Z: 182 94.268 2.209 0.877 0.740 0.917 0.597 CA 1.486 182 residues pruned to eliminate duplicates Z: 125 86.290 2.245 0.874 0.759 0.944 0.548 CA 1.551 125 residues pruned to eliminate duplicates Z: 179 100.134 2.218 0.928 0.748 0.927 0.584 CA 1.517 179 residues pruned to eliminate duplicates Z: 91 77.409 2.255 0.902 0.794 0.967 0.556 CA 1.521 91 residues pruned to eliminate duplicates Z: 120 86.739 2.241 0.897 0.761 0.950 0.622 CA 1.562 120 residues pruned to eliminate duplicates Z: 37 24.392 2.047 0.704 0.543 0.861 0.444 CA 1.298 37 residues pruned to eliminate duplicates Z: 11 4.224 1.658 0.272 0.142 0.900 0.200 CB 1.096 Z: 55 40.854 2.122 0.789 0.639 0.926 0.611 CA 1.389 66 residues pruned to eliminate duplicates Z: 7 7.716 2.035 0.311 0.284 1.000 0.667 CB 1.507 209 residues left after pruning, divided into chains as follows: A: 175 B: 29 C: 5 CC for partial structure against native data = 44.26 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.558, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.752 for dens.mod. cycle 2 = 0.300, Contrast = 0.801, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.816, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.833, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.838, Connect. = 0.788 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.789 for dens.mod. cycle 8 TimeTaking 131.02