++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:32:51 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: ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.ins Phases from ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.phi Native data from ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.hkl Listing output to ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.lst Phases output to ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.phs Poly-Ala trace output to ./2o7t-2.1-parrot-noncs/2o7t-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 32 2 1 Allowed origin shift code: 10 12085 Reflections read from file ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.phi 12085 Reflections read from file ./2o7t-2.1-parrot-noncs/2o7t-2.1-parrot-noncs.hkl 12085 Unique data, highest resolution = 2.101 Angstroms Anisotropic scaling: intensities multiplied by 0.000596h^2 +0.000596k^2 -0.000102l^2 +0.000000kl +0.000000hl +0.000596hk 9 Reflections with d > 2.301 and 0 in range 2.301 > d > 2.101 added Density sharpening factor set to 0.60 Fourier grid = 128 x 128 x 31 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.228, Contrast = 0.035, Connect. = 0.598 for dens.mod. cycle 1 = 0.235, Contrast = 0.128, Connect. = 0.625 for dens.mod. cycle 2 = 0.248, Contrast = 0.211, Connect. = 0.678 for dens.mod. cycle 3 = 0.263, Contrast = 0.279, Connect. = 0.705 for dens.mod. cycle 4 = 0.273, Contrast = 0.332, Connect. = 0.721 for dens.mod. cycle 5 = 0.282, Contrast = 0.369, Connect. = 0.733 for dens.mod. cycle 6 = 0.290, Contrast = 0.402, Connect. = 0.744 for dens.mod. cycle 7 = 0.295, Contrast = 0.422, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.440, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.456, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1032 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 221 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 14.392 1.741 0.555 0.729 0.905 0.619 CB 1.043 B: 24 33.462 1.938 0.682 0.930 1.000 0.826 CB 1.497 6 residues pruned to eliminate duplicates C: 22 36.276 2.023 0.868 0.897 1.000 0.810 CB 1.499 24 residues pruned to eliminate duplicates D: 24 29.291 1.923 0.741 0.896 1.000 0.913 CB 1.307 24 residues pruned to eliminate duplicates E: 23 29.532 1.837 0.907 0.915 0.955 0.727 CB 1.330 16 residues pruned to eliminate duplicates F: 11 21.880 1.942 0.900 0.870 1.000 0.800 CB 1.369 11 residues pruned to eliminate duplicates G: 11 11.767 1.770 0.759 0.842 0.900 0.800 CB 0.989 H: 28 32.794 1.951 0.769 0.913 0.963 0.741 CB 1.343 29 residues pruned to eliminate duplicates I: 14 17.680 1.814 0.463 0.847 1.000 0.846 CB 1.371 14 residues pruned to eliminate duplicates J: 24 33.837 1.975 0.953 0.929 1.000 0.826 CB 1.280 24 residues pruned to eliminate duplicates K: 18 28.070 1.917 0.893 0.929 0.941 0.765 CB 1.395 18 residues pruned to eliminate duplicates L: 12 16.318 1.865 0.828 0.789 1.000 0.636 CB 1.120 12 residues pruned to eliminate duplicates M: 15 15.286 1.884 0.773 0.699 1.000 0.643 CB 1.020 10 residues pruned to eliminate duplicates N: 11 15.537 1.819 0.865 0.888 1.000 0.900 CB 1.044 11 residues pruned to eliminate duplicates O: 26 28.490 1.921 0.551 0.910 0.960 0.840 CB 1.413 26 residues pruned to eliminate duplicates P: 14 17.602 1.739 1.120 0.807 0.923 0.615 CB 1.097 14 residues pruned to eliminate duplicates Q: 25 31.641 1.978 0.879 0.910 1.000 0.667 CB 1.232 25 residues pruned to eliminate duplicates R: 7 5.989 1.458 0.892 0.799 1.000 0.833 CB 0.682 S: 26 30.007 1.929 1.070 0.887 0.920 0.520 CB 1.179 26 residues pruned to eliminate duplicates T: 11 15.942 1.843 0.707 0.796 0.900 0.700 CB 1.374 11 residues pruned to eliminate duplicates U: 6 5.141 1.672 0.169 0.560 1.000 0.800 CA 1.110 V: 30 28.434 1.880 0.592 0.894 1.000 0.793 CB 1.265 30 residues pruned to eliminate duplicates W: 11 16.002 1.807 0.862 0.862 1.000 0.700 CB 1.104 12 residues pruned to eliminate duplicates X: 8 11.640 1.539 0.720 0.867 1.000 1.000 CB 1.216 7 residues pruned to eliminate duplicates Y: 30 29.793 1.866 0.605 0.893 1.000 0.724 CB 1.326 29 residues pruned to eliminate duplicates Z: 15 15.786 1.741 0.679 0.801 0.929 0.714 CB 1.195 15 residues pruned to eliminate duplicates Z: 11 9.562 1.646 0.567 0.858 1.000 0.900 CB 0.864 11 residues pruned to eliminate duplicates Z: 12 21.836 1.795 1.105 0.913 1.000 0.455 CB 1.233 Z: 12 14.262 1.731 0.885 0.841 1.000 0.727 CB 0.983 11 residues pruned to eliminate duplicates Z: 14 17.175 1.806 0.657 0.921 1.000 0.923 CB 1.120 14 residues pruned to eliminate duplicates Z: 25 31.401 1.964 0.909 0.901 0.958 0.708 CB 1.274 25 residues pruned to eliminate duplicates Z: 6 6.788 1.504 0.496 0.754 1.000 1.000 CB 1.075 Z: 10 18.650 1.800 0.636 0.891 1.000 1.000 O 1.518 11 residues pruned to eliminate duplicates Z: 25 33.482 1.928 0.846 0.885 0.958 0.792 CB 1.447 25 residues pruned to eliminate duplicates Z: 19 13.335 1.638 0.622 0.810 1.000 0.833 CB 0.903 Z: 21 18.882 1.797 0.715 0.935 1.000 0.900 CB 0.954 12 residues pruned to eliminate duplicates Z: 12 17.449 1.927 0.866 0.769 1.000 0.636 CB 1.153 12 residues pruned to eliminate duplicates Z: 6 2.982 1.344 0.642 0.298 1.000 0.600 CB 0.757 Z: 9 8.091 1.626 0.296 0.832 1.000 0.500 CB 1.019 6 residues pruned to eliminate duplicates Z: 20 19.146 1.784 0.623 0.925 1.000 0.842 CB 1.064 20 residues pruned to eliminate duplicates Z: 9 7.251 1.584 1.432 0.849 0.750 0.500 CB 0.658 5 residues pruned to eliminate duplicates Z: 14 18.483 1.796 0.862 0.909 1.000 0.769 CB 1.088 14 residues pruned to eliminate duplicates Z: 31 33.451 1.833 0.893 0.883 0.967 0.733 CB 1.316 31 residues pruned to eliminate duplicates Z: 10 10.120 1.733 0.314 0.895 1.000 0.667 CB 1.062 8 residues pruned to eliminate duplicates Z: 14 19.420 1.841 0.999 0.837 0.923 0.692 CB 1.186 14 residues pruned to eliminate duplicates Z: 14 16.131 1.754 0.731 0.901 1.000 0.769 CB 1.052 14 residues pruned to eliminate duplicates Z: 7 8.115 1.449 0.671 0.820 1.000 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 25 27.371 1.872 0.682 0.907 0.917 0.833 CB 1.376 25 residues pruned to eliminate duplicates Z: 20 19.276 1.583 0.875 0.911 1.000 0.737 CB 1.056 20 residues pruned to eliminate duplicates Z: 11 12.092 1.759 0.981 0.863 0.900 0.800 CB 0.895 11 residues pruned to eliminate duplicates Z: 14 9.848 1.589 0.553 0.869 1.000 0.692 CB 0.809 14 residues pruned to eliminate duplicates Z: 6 7.908 1.797 0.589 0.828 1.000 1.000 CB 0.933 5 residues pruned to eliminate duplicates Z: 10 11.914 1.719 0.484 0.910 1.000 1.000 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 7.908 1.485 0.698 0.798 1.000 0.600 CA 1.080 Z: 13 9.404 1.760 0.601 0.870 0.917 0.833 CB 0.767 13 residues pruned to eliminate duplicates Z: 13 10.989 1.778 0.768 0.873 1.000 0.750 CB 0.735 14 residues pruned to eliminate duplicates Z: 27 32.116 1.947 0.701 0.909 1.000 0.923 CB 1.350 27 residues pruned to eliminate duplicates Z: 20 21.544 1.795 0.892 0.921 1.000 0.684 CB 1.025 20 residues pruned to eliminate duplicates Z: 6 4.395 1.336 0.333 0.581 1.000 0.400 CA 1.021 Z: 7 4.380 1.520 0.533 0.630 0.833 0.667 CB 0.815 7 residues pruned to eliminate duplicates Z: 10 7.470 1.605 0.191 0.867 1.000 0.889 CB 0.953 10 residues pruned to eliminate duplicates Z: 16 29.337 1.930 1.007 0.934 1.000 0.667 CB 1.364 16 residues pruned to eliminate duplicates Z: 7 6.947 1.553 0.443 0.634 0.833 0.667 N 1.339 7 residues pruned to eliminate duplicates Z: 8 6.784 1.773 0.202 0.798 1.000 0.571 CB 0.927 8 residues pruned to eliminate duplicates Z: 7 7.270 1.701 0.249 0.872 0.833 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 5.740 1.631 0.159 0.744 0.833 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 21 17.722 1.759 0.696 0.882 1.000 0.800 CB 0.961 21 residues pruned to eliminate duplicates Z: 7 4.071 1.445 0.518 0.249 0.833 0.667 C 1.215 Z: 30 30.273 1.902 0.657 0.913 0.966 0.586 CB 1.308 30 residues pruned to eliminate duplicates Z: 7 3.424 1.421 0.212 0.785 1.000 0.833 CB 0.632 7 residues pruned to eliminate duplicates Z: 6 2.310 1.277 0.318 0.543 0.800 0.800 CA 0.736 Z: 22 20.970 1.782 1.045 0.926 1.000 0.667 CB 0.881 22 residues pruned to eliminate duplicates Z: 8 4.641 1.602 0.365 0.730 0.857 0.714 CB 0.761 3 residues pruned to eliminate duplicates 7 1.968 1.179 0.419 0.351 0.833 0.667 CB 0.677 ? Z: 8 3.127 1.451 0.077 0.380 0.857 0.571 N 1.003 Z: 11 11.927 1.681 0.494 0.783 1.000 0.600 CB 1.170 11 residues pruned to eliminate duplicates Z: 9 3.810 1.585 0.265 0.331 0.750 0.500 CB 1.078 5 residues pruned to eliminate duplicates Z: 14 15.670 1.770 0.661 0.892 1.000 0.615 CB 1.062 14 residues pruned to eliminate duplicates Z: 8 4.628 1.473 0.371 0.599 1.000 0.857 CB 0.788 8 residues pruned to eliminate duplicates 8 1.016 1.289 0.342 0.819 0.857 0.571 CB 0.196 ? Z: 7 2.973 1.665 0.063 0.492 0.833 0.500 CB 0.830 7 residues pruned to eliminate duplicates Z: 6 3.702 1.615 0.322 0.830 1.000 0.200 CB 0.583 6 residues pruned to eliminate duplicates Z: 7 5.205 1.485 0.236 0.520 0.833 0.667 O 1.362 Z: 7 2.336 1.308 0.281 0.352 0.833 0.667 CB 0.801 Z: 8 2.117 1.324 0.540 0.287 0.571 0.286 C 0.872 7 1.392 1.143 0.726 0.467 0.667 0.333 CB 0.447 ? Z: 7 2.714 1.302 0.846 0.369 0.667 0.333 CB 0.796 8 1.787 1.349 0.176 0.202 0.857 0.429 C 0.708 ? 133 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 45 D: 21 E: 14 F: 19 G: 10 CC for partial structure against native data = 37.37 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.399, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 851 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 193 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 38.739 2.142 0.570 0.907 0.966 0.759 CB 1.575 B: 30 35.048 2.166 0.686 0.890 0.897 0.724 CB 1.431 30 residues pruned to eliminate duplicates C: 31 43.815 2.196 0.772 0.914 0.967 0.767 CB 1.504 31 residues pruned to eliminate duplicates D: 31 41.629 2.164 0.654 0.904 0.967 0.767 CB 1.565 31 residues pruned to eliminate duplicates E: 29 39.696 2.183 0.790 0.896 0.857 0.679 CA 1.605 29 residues pruned to eliminate duplicates F: 15 32.495 2.032 1.049 0.923 1.000 0.929 CB 1.465 G: 16 30.850 2.032 0.855 0.902 1.000 0.933 CB 1.508 15 residues pruned to eliminate duplicates H: 31 43.993 2.158 0.707 0.897 1.000 0.833 CB 1.561 31 residues pruned to eliminate duplicates I: 13 20.386 2.027 0.596 0.888 1.000 1.000 CA 1.310 J: 25 33.562 2.009 0.854 0.936 0.958 0.792 CB 1.337 K: 29 42.486 2.239 0.511 0.934 1.000 0.679 CB 1.655 29 residues pruned to eliminate duplicates L: 13 28.053 2.055 0.846 0.903 1.000 0.917 CA 1.522 13 residues pruned to eliminate duplicates M: 22 20.110 1.820 0.395 0.873 0.952 0.857 CA 1.322 N: 32 41.957 2.134 0.927 0.886 0.903 0.613 CB 1.464 32 residues pruned to eliminate duplicates O: 29 48.412 2.245 0.787 0.931 0.964 0.536 CB 1.652 29 residues pruned to eliminate duplicates P: 16 25.872 2.017 0.816 0.910 1.000 0.733 CB 1.293 Q: 29 45.608 2.254 0.666 0.941 0.964 0.929 CB 1.652 29 residues pruned to eliminate duplicates R: 13 30.577 2.084 0.970 0.896 1.000 0.833 CB 1.540 13 residues pruned to eliminate duplicates S: 11 14.831 1.776 0.794 0.760 1.000 0.500 CA 1.168 T: 13 28.711 2.102 0.814 0.916 1.000 0.833 CB 1.536 13 residues pruned to eliminate duplicates U: 16 22.019 2.014 0.559 0.910 1.000 0.800 CB 1.284 16 residues pruned to eliminate duplicates V: 13 18.864 1.874 0.559 0.896 1.000 0.833 CB 1.335 13 residues pruned to eliminate duplicates W: 31 42.268 2.184 0.703 0.924 0.933 0.767 CB 1.561 31 residues pruned to eliminate duplicates X: 12 31.730 2.119 1.043 0.916 1.000 0.909 CB 1.561 12 residues pruned to eliminate duplicates Y: 10 18.365 1.857 0.879 0.839 1.000 0.667 CA 1.310 11 residues pruned to eliminate duplicates Z: 31 46.933 2.142 0.844 0.897 1.000 0.633 CB 1.553 31 residues pruned to eliminate duplicates Z: 9 10.121 1.875 0.068 0.857 1.000 0.875 CB 1.317 Z: 21 35.009 1.945 1.010 0.915 0.950 0.600 CB 1.490 22 residues pruned to eliminate duplicates Z: 17 24.939 1.854 0.820 0.898 1.000 0.812 CB 1.321 17 residues pruned to eliminate duplicates Z: 31 51.344 2.198 1.042 0.919 0.967 0.767 CB 1.523 31 residues pruned to eliminate duplicates Z: 28 50.778 2.183 1.042 0.945 1.000 0.667 CB 1.517 28 residues pruned to eliminate duplicates Z: 24 31.987 2.009 0.732 0.945 0.957 0.826 CB 1.387 24 residues pruned to eliminate duplicates Z: 24 31.895 2.026 0.729 0.940 1.000 0.913 CB 1.320 24 residues pruned to eliminate duplicates Z: 31 52.743 2.207 1.087 0.923 0.967 0.667 CB 1.519 31 residues pruned to eliminate duplicates Z: 17 26.276 1.905 0.838 0.840 1.000 0.812 CB 1.399 17 residues pruned to eliminate duplicates Z: 17 30.037 2.062 0.698 0.943 1.000 0.938 CA 1.486 22 residues pruned to eliminate duplicates Z: 17 29.365 2.025 0.864 0.924 1.000 0.812 CA 1.367 17 residues pruned to eliminate duplicates Z: 29 39.247 2.155 0.782 0.876 0.929 0.643 CB 1.512 29 residues pruned to eliminate duplicates Z: 20 24.095 1.969 0.683 0.803 0.947 0.684 CB 1.351 20 residues pruned to eliminate duplicates Z: 16 23.232 1.890 0.932 0.868 0.933 0.867 CB 1.287 16 residues pruned to eliminate duplicates Z: 16 26.383 1.929 0.797 0.892 1.000 0.867 CB 1.411 16 residues pruned to eliminate duplicates Z: 31 50.475 2.205 1.162 0.904 0.933 0.567 CB 1.475 31 residues pruned to eliminate duplicates Z: 11 12.989 1.812 0.539 0.791 0.900 0.600 CA 1.268 11 residues pruned to eliminate duplicates Z: 11 19.377 2.039 0.390 0.925 1.000 1.000 CB 1.517 11 residues pruned to eliminate duplicates Z: 8 10.118 1.840 0.347 0.795 1.000 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 23 37.579 2.045 1.004 0.931 1.000 0.727 CB 1.366 24 residues pruned to eliminate duplicates Z: 11 17.933 1.977 0.564 0.905 1.000 0.800 CB 1.306 11 residues pruned to eliminate duplicates Z: 30 56.399 2.223 1.089 0.941 1.000 0.586 CB 1.565 30 residues pruned to eliminate duplicates Z: 16 28.215 1.944 0.753 0.915 1.000 0.933 CB 1.511 16 residues pruned to eliminate duplicates Z: 23 37.307 2.011 1.000 0.940 0.955 0.682 CB 1.439 22 residues pruned to eliminate duplicates Z: 24 36.746 2.024 1.082 0.948 1.000 0.478 CB 1.255 24 residues pruned to eliminate duplicates Z: 13 25.874 2.024 0.662 0.917 1.000 0.833 CA 1.566 13 residues pruned to eliminate duplicates Z: 18 32.301 1.990 1.005 0.942 1.000 0.824 CA 1.362 18 residues pruned to eliminate duplicates Z: 17 29.016 2.028 0.968 0.902 0.875 0.812 CA 1.482 17 residues pruned to eliminate duplicates Z: 16 26.303 1.992 0.728 0.890 1.000 0.933 CB 1.419 16 residues pruned to eliminate duplicates Z: 31 42.312 2.189 0.707 0.914 0.933 0.800 CB 1.567 31 residues pruned to eliminate duplicates Z: 31 40.796 2.170 0.622 0.896 0.933 0.767 CB 1.625 31 residues pruned to eliminate duplicates Z: 24 36.300 2.037 1.002 0.954 1.000 0.652 CB 1.276 24 residues pruned to eliminate duplicates Z: 20 32.935 2.008 1.042 0.920 1.000 0.632 CB 1.298 20 residues pruned to eliminate duplicates Z: 31 43.230 2.153 1.066 0.889 0.900 0.533 CB 1.420 31 residues pruned to eliminate duplicates Z: 24 37.440 2.028 0.964 0.932 1.000 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 12 24.407 2.101 0.629 0.932 1.000 1.000 CB 1.501 12 residues pruned to eliminate duplicates Z: 9 10.774 1.890 0.539 0.857 0.875 0.875 CB 1.103 9 residues pruned to eliminate duplicates Z: 30 45.820 2.209 0.727 0.935 0.966 0.621 CB 1.609 30 residues pruned to eliminate duplicates Z: 17 30.434 2.050 0.848 0.885 1.000 0.812 CA 1.450 17 residues pruned to eliminate duplicates Z: 13 15.420 1.671 0.722 0.893 0.917 0.583 CA 1.211 10 residues pruned to eliminate duplicates Z: 30 36.783 2.196 0.424 0.916 0.966 0.931 CA 1.598 30 residues pruned to eliminate duplicates Z: 20 22.071 1.942 0.428 0.883 1.000 0.842 CA 1.320 16 residues pruned to eliminate duplicates Z: 16 31.933 2.074 0.826 0.918 1.000 1.000 CA 1.535 16 residues pruned to eliminate duplicates Z: 13 17.936 1.908 0.456 0.904 1.000 0.750 CB 1.328 13 residues pruned to eliminate duplicates Z: 6 5.626 1.362 0.806 0.645 0.800 0.600 O 1.116 4 residues pruned to eliminate duplicates Z: 24 20.189 1.837 0.506 0.731 0.957 0.739 CB 1.291 21 residues pruned to eliminate duplicates Z: 31 45.073 2.210 0.879 0.920 0.933 0.700 CB 1.495 31 residues pruned to eliminate duplicates Z: 30 57.665 2.184 1.157 0.920 1.000 0.655 CB 1.600 31 residues pruned to eliminate duplicates Z: 12 22.615 2.050 0.647 0.897 1.000 0.909 CA 1.445 12 residues pruned to eliminate duplicates Z: 9 14.668 1.867 0.544 0.839 1.000 0.875 CB 1.344 9 residues pruned to eliminate duplicates Z: 17 32.305 2.011 0.954 0.894 1.000 0.750 CB 1.474 22 residues pruned to eliminate duplicates Z: 17 24.991 2.010 0.659 0.929 1.000 0.812 CB 1.310 15 residues pruned to eliminate duplicates Z: 31 46.420 2.112 1.143 0.878 0.900 0.433 CB 1.510 31 residues pruned to eliminate duplicates Z: 15 20.538 2.027 0.591 0.873 0.929 0.857 CB 1.334 15 residues pruned to eliminate duplicates Z: 24 33.448 2.032 0.671 0.937 1.000 0.957 CA 1.430 24 residues pruned to eliminate duplicates Z: 16 21.890 2.017 0.690 0.897 0.933 0.733 CB 1.272 16 residues pruned to eliminate duplicates Z: 24 35.291 2.018 0.794 0.957 1.000 0.739 CB 1.395 24 residues pruned to eliminate duplicates Z: 19 29.122 1.913 0.819 0.942 1.000 0.833 CA 1.368 18 residues pruned to eliminate duplicates Z: 18 23.543 1.761 0.714 0.876 0.941 0.824 CB 1.461 18 residues pruned to eliminate duplicates Z: 31 46.175 2.175 0.954 0.881 0.933 0.700 CB 1.540 31 residues pruned to eliminate duplicates Z: 13 27.106 2.138 0.960 0.814 0.917 0.667 CB 1.550 13 residues pruned to eliminate duplicates Z: 9 9.217 1.709 0.149 0.790 1.000 0.875 CB 1.287 8 residues pruned to eliminate duplicates Z: 24 38.744 2.047 1.037 0.942 1.000 0.565 CB 1.343 24 residues pruned to eliminate duplicates Z: 16 25.870 1.994 0.534 0.926 1.000 1.000 CB 1.530 16 residues pruned to eliminate duplicates Z: 24 29.169 1.951 0.714 0.904 1.000 0.826 CA 1.295 24 residues pruned to eliminate duplicates Z: 25 30.588 1.940 0.668 0.938 1.000 0.875 CA 1.342 25 residues pruned to eliminate duplicates Z: 20 29.576 1.926 0.888 0.930 1.000 0.684 CB 1.305 19 residues pruned to eliminate duplicates Z: 23 33.939 2.062 0.746 0.953 1.000 1.000 CA 1.383 23 residues pruned to eliminate duplicates Z: 31 45.934 2.158 0.787 0.905 0.967 0.667 CB 1.601 31 residues pruned to eliminate duplicates Z: 25 24.987 1.926 0.666 0.916 0.917 0.833 CB 1.225 25 residues pruned to eliminate duplicates Z: 9 9.634 1.803 0.202 0.885 0.875 0.750 CB 1.297 9 residues pruned to eliminate duplicates Z: 25 35.420 2.004 1.054 0.941 0.958 0.625 CB 1.272 25 residues pruned to eliminate duplicates Z: 14 29.640 1.947 1.121 0.904 1.000 0.769 CB 1.418 13 residues pruned to eliminate duplicates Z: 29 41.348 2.223 0.535 0.914 1.000 0.750 CA 1.620 29 residues pruned to eliminate duplicates Z: 23 22.102 1.875 0.419 0.824 0.955 0.727 CB 1.401 23 residues pruned to eliminate duplicates Z: 16 16.837 1.950 0.333 0.910 1.000 1.000 CB 1.186 16 residues pruned to eliminate duplicates Z: 15 24.864 2.031 0.795 0.943 1.000 0.786 CB 1.263 18 residues pruned to eliminate duplicates Z: 11 13.892 1.817 0.522 0.766 0.900 0.400 CA 1.395 11 residues pruned to eliminate duplicates Z: 31 48.681 2.176 1.107 0.930 0.933 0.533 CB 1.452 31 residues pruned to eliminate duplicates Z: 24 28.212 1.991 0.569 0.924 1.000 0.957 CA 1.322 24 residues pruned to eliminate duplicates Z: 24 18.950 1.824 0.622 0.704 0.870 0.609 CB 1.276 24 residues pruned to eliminate duplicates Z: 20 23.602 1.928 0.453 0.937 1.000 0.895 CA 1.345 20 residues pruned to eliminate duplicates Z: 16 25.098 1.984 0.734 0.891 1.000 0.600 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 22.772 1.898 0.825 0.887 1.000 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 30 47.087 2.150 1.094 0.921 0.931 0.483 CB 1.467 30 residues pruned to eliminate duplicates Z: 16 21.166 1.937 0.739 0.898 1.000 0.600 CB 1.161 16 residues pruned to eliminate duplicates Z: 12 26.545 2.093 0.801 0.889 1.000 0.909 CA 1.529 12 residues pruned to eliminate duplicates Z: 16 33.244 1.992 1.091 0.929 1.000 0.867 CB 1.442 16 residues pruned to eliminate duplicates Z: 22 19.442 1.883 0.598 0.748 0.905 0.667 CB 1.248 22 residues pruned to eliminate duplicates Z: 16 22.062 2.018 0.586 0.937 1.000 1.000 CB 1.238 16 residues pruned to eliminate duplicates Z: 12 26.433 2.105 0.785 0.903 1.000 1.000 CB 1.512 12 residues pruned to eliminate duplicates Z: 15 12.907 1.830 0.392 0.741 0.786 0.786 CA 1.389 15 residues pruned to eliminate duplicates Z: 16 25.086 1.973 0.464 0.879 1.000 1.000 CB 1.626 16 residues pruned to eliminate duplicates Z: 9 13.393 1.877 0.326 0.860 1.000 0.750 CB 1.399 9 residues pruned to eliminate duplicates Z: 7 5.022 1.879 0.058 0.776 0.667 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 12 17.215 1.826 0.704 0.860 0.909 0.545 CA 1.349 12 residues pruned to eliminate duplicates Z: 9 9.102 1.780 0.352 0.562 1.000 0.750 CA 1.259 7 residues pruned to eliminate duplicates Z: 34 47.712 2.084 1.234 0.814 1.000 0.364 CB 1.357 34 residues pruned to eliminate duplicates Z: 7 2.504 1.358 0.317 0.246 0.667 0.333 CA 1.149 Z: 10 2.507 1.410 0.150 0.287 0.889 0.667 CB 0.736 Z: 16 25.586 1.986 0.692 0.870 1.000 0.933 CB 1.435 16 residues pruned to eliminate duplicates Z: 16 19.862 1.952 0.394 0.884 1.000 0.800 CB 1.362 16 residues pruned to eliminate duplicates Z: 6 2.375 1.297 0.055 0.452 0.800 0.400 CB 1.020 Z: 8 4.870 1.531 0.434 0.866 1.000 0.714 CB 0.614 Z: 8 10.418 1.895 0.344 0.823 1.000 0.714 CB 1.168 8 residues pruned to eliminate duplicates Z: 25 31.506 2.010 0.698 0.940 1.000 0.792 CB 1.308 25 residues pruned to eliminate duplicates Z: 30 43.635 2.184 0.782 0.914 0.966 0.724 CB 1.525 30 residues pruned to eliminate duplicates Z: 13 29.673 2.041 1.049 0.874 1.000 0.667 CB 1.491 14 residues pruned to eliminate duplicates Z: 11 9.710 1.919 0.049 0.739 1.000 0.600 CB 1.231 11 residues pruned to eliminate duplicates Z: 11 9.442 1.753 0.400 0.614 1.000 1.000 CA 1.092 11 residues pruned to eliminate duplicates Z: 63 45.747 2.027 0.863 0.754 0.919 0.581 CB 1.335 63 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.358 1.799 0.119 0.672 0.889 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 12 7.342 1.790 0.028 0.671 0.818 0.727 CA 1.256 12 residues pruned to eliminate duplicates Z: 12 9.848 1.794 0.169 0.673 0.909 0.636 CB 1.328 12 residues pruned to eliminate duplicates Z: 11 9.152 1.833 0.111 0.671 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 13 7.822 1.721 0.061 0.596 0.917 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 11 8.822 1.788 0.302 0.660 0.900 0.700 CB 1.148 11 residues pruned to eliminate duplicates Z: 22 20.372 1.807 0.594 0.711 0.952 0.571 CB 1.339 14 residues pruned to eliminate duplicates Z: 13 21.459 1.940 0.813 0.871 0.917 0.667 CB 1.401 13 residues pruned to eliminate duplicates Z: 17 23.768 1.997 0.622 0.852 1.000 0.750 CB 1.357 21 residues pruned to eliminate duplicates Z: 10 19.929 2.051 0.445 0.907 1.000 1.000 CB 1.593 10 residues pruned to eliminate duplicates Z: 24 22.380 1.858 0.595 0.714 0.957 0.739 CB 1.356 24 residues pruned to eliminate duplicates Z: 20 23.871 1.999 0.508 0.826 0.947 0.842 CB 1.446 20 residues pruned to eliminate duplicates Z: 22 21.672 1.919 0.523 0.699 0.952 0.571 CB 1.417 19 residues pruned to eliminate duplicates Z: 11 27.224 2.064 0.946 0.923 1.000 0.700 CB 1.507 11 residues pruned to eliminate duplicates Z: 21 19.540 1.885 0.558 0.737 0.950 0.700 CB 1.266 21 residues pruned to eliminate duplicates Z: 19 30.090 2.021 0.897 0.808 1.000 0.778 CB 1.415 23 residues pruned to eliminate duplicates Z: 14 27.226 2.085 0.816 0.776 1.000 0.769 CA 1.562 14 residues pruned to eliminate duplicates Z: 20 25.073 1.971 0.728 0.774 0.947 0.579 CB 1.399 20 residues pruned to eliminate duplicates Z: 31 33.584 2.134 0.365 0.915 0.967 0.867 CA 1.539 31 residues pruned to eliminate duplicates Z: 62 40.574 2.017 0.736 0.721 0.918 0.639 CB 1.323 62 residues pruned to eliminate duplicates Z: 36 41.491 2.128 0.839 0.809 0.914 0.743 CB 1.497 36 residues pruned to eliminate duplicates Z: 36 36.567 2.105 0.644 0.810 0.943 0.800 CB 1.446 36 residues pruned to eliminate duplicates Z: 62 46.374 2.067 0.697 0.781 0.951 0.639 CB 1.391 62 residues pruned to eliminate duplicates Z: 64 44.266 2.036 0.730 0.751 0.905 0.746 CB 1.399 64 residues pruned to eliminate duplicates Z: 35 36.604 2.129 0.546 0.788 0.971 0.794 CB 1.525 35 residues pruned to eliminate duplicates Z: 52 46.683 2.095 0.811 0.789 0.922 0.686 CB 1.450 52 residues pruned to eliminate duplicates Z: 62 48.328 2.078 0.740 0.769 0.951 0.689 CB 1.418 62 residues pruned to eliminate duplicates Z: 54 47.174 2.067 0.834 0.767 0.943 0.755 CB 1.429 54 residues pruned to eliminate duplicates Z: 52 49.010 2.099 0.841 0.810 0.922 0.686 CB 1.470 52 residues pruned to eliminate duplicates Z: 52 49.551 2.116 0.883 0.815 0.902 0.725 CB 1.468 52 residues pruned to eliminate duplicates Z: 33 25.028 1.964 0.679 0.692 0.812 0.531 CB 1.385 33 residues pruned to eliminate duplicates Z: 61 51.945 2.060 0.810 0.772 0.983 0.650 CB 1.438 61 residues pruned to eliminate duplicates Z: 29 44.786 2.208 0.716 0.940 0.964 0.643 CB 1.609 29 residues pruned to eliminate duplicates Z: 65 48.948 2.022 0.909 0.748 0.953 0.594 CB 1.333 62 residues pruned to eliminate duplicates Z: 24 40.529 2.189 0.731 0.950 1.000 0.696 CA 1.538 34 residues pruned to eliminate duplicates Z: 29 44.575 2.232 0.633 0.927 0.964 0.786 CB 1.680 29 residues pruned to eliminate duplicates Z: 53 48.490 2.088 0.813 0.794 0.942 0.673 CB 1.457 53 residues pruned to eliminate duplicates Z: 66 41.329 1.999 0.713 0.739 0.923 0.646 CB 1.309 66 residues pruned to eliminate duplicates Z: 36 38.241 2.097 0.803 0.807 0.914 0.571 CB 1.430 36 residues pruned to eliminate duplicates Z: 63 47.760 2.044 0.885 0.788 0.919 0.629 CB 1.329 65 residues pruned to eliminate duplicates Z: 30 50.907 2.213 0.980 0.906 0.966 0.517 CB 1.590 30 residues pruned to eliminate duplicates Z: 30 46.399 2.200 1.033 0.921 0.966 0.586 CB 1.404 30 residues pruned to eliminate duplicates Z: 35 47.500 2.143 1.083 0.836 0.971 0.559 CB 1.407 35 residues pruned to eliminate duplicates Z: 22 24.513 2.000 0.674 0.804 0.905 0.762 CB 1.354 22 residues pruned to eliminate duplicates Z: 29 41.811 2.141 1.048 0.868 0.893 0.357 CB 1.476 29 residues pruned to eliminate duplicates Z: 69 45.270 1.995 0.882 0.761 0.912 0.529 CB 1.271 69 residues pruned to eliminate duplicates Z: 65 44.797 2.028 0.844 0.747 0.922 0.625 CB 1.302 65 residues pruned to eliminate duplicates Z: 57 48.432 2.085 0.891 0.792 0.929 0.625 CB 1.369 52 residues pruned to eliminate duplicates Z: 47 48.260 2.100 0.885 0.849 0.891 0.609 CB 1.495 51 residues pruned to eliminate duplicates Z: 16 30.178 2.010 0.925 0.911 1.000 0.733 CB 1.428 16 residues pruned to eliminate duplicates Z: 63 50.396 2.072 0.842 0.771 0.952 0.613 CB 1.387 58 residues pruned to eliminate duplicates Z: 15 27.525 2.044 0.771 0.870 1.000 0.714 CB 1.484 15 residues pruned to eliminate duplicates Z: 53 51.376 2.088 0.978 0.795 0.962 0.596 CB 1.385 53 residues pruned to eliminate duplicates Z: 64 49.472 2.050 0.919 0.748 0.952 0.524 CB 1.333 62 residues pruned to eliminate duplicates Z: 15 29.322 2.040 0.954 0.912 1.000 0.929 CB 1.392 15 residues pruned to eliminate duplicates Z: 16 27.418 2.014 0.983 0.876 0.933 0.867 CB 1.380 16 residues pruned to eliminate duplicates Z: 27 26.591 1.979 0.814 0.759 0.962 0.769 CB 1.201 29 residues pruned to eliminate duplicates Z: 16 29.310 2.023 0.839 0.884 1.000 0.867 CB 1.470 16 residues pruned to eliminate duplicates Z: 27 26.316 1.971 0.685 0.766 0.923 0.692 CB 1.329 27 residues pruned to eliminate duplicates Z: 60 46.604 2.077 0.808 0.754 0.915 0.542 CB 1.407 60 residues pruned to eliminate duplicates Z: 21 26.229 2.004 0.785 0.727 0.900 0.700 CB 1.484 21 residues pruned to eliminate duplicates Z: 24 21.127 1.885 0.705 0.735 0.913 0.826 CB 1.216 24 residues pruned to eliminate duplicates Z: 19 29.267 2.010 0.805 0.888 1.000 0.833 CA 1.369 19 residues pruned to eliminate duplicates Z: 30 27.646 1.951 0.768 0.794 0.931 0.759 CB 1.236 30 residues pruned to eliminate duplicates Z: 31 29.696 1.932 0.830 0.771 1.000 0.667 CB 1.207 31 residues pruned to eliminate duplicates Z: 30 29.928 1.965 0.872 0.764 1.000 0.724 CB 1.195 30 residues pruned to eliminate duplicates Z: 30 28.426 1.977 0.734 0.808 0.931 0.655 CB 1.265 30 residues pruned to eliminate duplicates Z: 30 28.023 1.959 0.749 0.776 0.966 0.690 CB 1.233 30 residues pruned to eliminate duplicates Z: 83 53.915 1.990 0.857 0.784 0.915 0.585 CB 1.372 79 residues pruned to eliminate duplicates Z: 24 36.721 2.049 1.068 0.938 0.913 0.696 CB 1.376 24 residues pruned to eliminate duplicates Z: 98 54.768 1.983 0.839 0.758 0.938 0.680 CB 1.291 96 residues pruned to eliminate duplicates Z: 24 37.788 2.051 0.960 0.942 0.957 0.826 CB 1.421 24 residues pruned to eliminate duplicates Z: 24 38.129 2.019 1.024 0.941 1.000 0.565 CB 1.350 24 residues pruned to eliminate duplicates Z: 26 37.752 2.002 1.261 0.902 1.000 0.560 CB 1.190 26 residues pruned to eliminate duplicates Z: 33 28.574 1.869 1.027 0.764 0.938 0.625 CB 1.126 33 residues pruned to eliminate duplicates Z: 45 30.465 1.858 0.769 0.731 0.977 0.705 CB 1.162 45 residues pruned to eliminate duplicates Z: 30 27.609 1.948 0.957 0.773 0.966 0.552 CB 1.094 25 residues pruned to eliminate duplicates Z: 24 34.938 2.019 1.160 0.937 0.913 0.478 CB 1.273 29 residues pruned to eliminate duplicates Z: 25 39.345 2.013 1.202 0.948 1.000 0.625 CB 1.251 24 residues pruned to eliminate duplicates Z: 25 39.876 1.994 1.227 0.943 1.000 0.542 CB 1.270 25 residues pruned to eliminate duplicates Z: 16 20.040 1.983 0.327 0.890 1.000 0.867 CB 1.415 16 residues pruned to eliminate duplicates Z: 17 21.919 1.884 0.810 0.892 1.000 0.688 CB 1.154 17 residues pruned to eliminate duplicates Z: 16 21.399 1.990 0.491 0.892 1.000 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 18 17.341 1.881 0.440 0.790 0.941 0.765 CB 1.279 18 residues pruned to eliminate duplicates Z: 17 20.012 1.867 0.598 0.850 1.000 0.812 CB 1.242 17 residues pruned to eliminate duplicates Z: 17 21.196 1.937 0.708 0.789 0.938 0.688 CB 1.326 17 residues pruned to eliminate duplicates Z: 16 21.469 1.989 0.567 0.871 1.000 0.933 CB 1.297 16 residues pruned to eliminate duplicates Z: 16 20.481 2.009 0.616 0.842 0.933 0.733 CB 1.300 16 residues pruned to eliminate duplicates Z: 17 18.849 1.972 0.504 0.866 0.938 0.750 CB 1.241 17 residues pruned to eliminate duplicates Z: 17 19.397 1.930 0.635 0.808 0.938 0.875 CB 1.254 17 residues pruned to eliminate duplicates Z: 17 17.255 1.912 0.632 0.785 0.875 0.562 CB 1.230 17 residues pruned to eliminate duplicates 6 1.838 1.559 0.543 0.534 0.400 0.200 CB 0.826 ? Z: 18 20.159 1.939 0.379 0.821 1.000 0.882 CA 1.384 18 residues pruned to eliminate duplicates Z: 18 24.059 2.014 0.593 0.816 0.941 0.882 CA 1.468 18 residues pruned to eliminate duplicates Z: 14 34.216 2.138 1.021 0.921 1.000 0.846 CA 1.545 14 residues pruned to eliminate duplicates Z: 15 34.963 2.120 0.998 0.945 1.000 0.786 CA 1.527 15 residues pruned to eliminate duplicates Z: 17 30.775 2.028 0.873 0.890 1.000 0.688 CA 1.458 17 residues pruned to eliminate duplicates Z: 16 31.379 2.105 0.842 0.922 1.000 1.000 CA 1.470 16 residues pruned to eliminate duplicates Z: 14 27.776 2.072 0.826 0.923 1.000 0.769 CA 1.431 14 residues pruned to eliminate duplicates Z: 18 27.045 1.912 0.831 0.867 1.000 0.824 CA 1.371 17 residues pruned to eliminate duplicates Z: 19 27.174 1.925 0.800 0.902 0.944 0.611 CA 1.396 19 residues pruned to eliminate duplicates Z: 19 25.806 1.959 0.729 0.773 0.944 0.722 CA 1.494 19 residues pruned to eliminate duplicates Z: 18 32.824 2.011 0.931 0.929 1.000 0.706 CA 1.435 18 residues pruned to eliminate duplicates Z: 18 31.091 1.989 0.939 0.878 1.000 0.529 CA 1.419 18 residues pruned to eliminate duplicates Z: 16 30.023 2.074 0.965 0.871 0.933 0.867 CB 1.487 16 residues pruned to eliminate duplicates Z: 19 32.164 1.954 0.940 0.880 1.000 0.667 CB 1.449 24 residues pruned to eliminate duplicates Z: 21 26.150 1.833 0.798 0.896 0.950 0.650 CA 1.338 18 residues pruned to eliminate duplicates Z: 20 28.981 1.937 0.880 0.840 1.000 0.632 CA 1.363 20 residues pruned to eliminate duplicates Z: 20 24.432 1.927 0.773 0.787 0.895 0.789 CA 1.425 20 residues pruned to eliminate duplicates Z: 64 40.976 1.971 0.773 0.728 0.921 0.603 CB 1.307 64 residues pruned to eliminate duplicates Z: 54 48.690 2.067 0.903 0.817 0.925 0.585 CB 1.397 54 residues pruned to eliminate duplicates Z: 12 11.804 1.808 0.392 0.713 1.000 0.545 CB 1.165 12 residues pruned to eliminate duplicates Z: 28 23.137 1.945 0.774 0.763 0.889 0.593 CB 1.150 28 residues pruned to eliminate duplicates Z: 64 48.392 2.055 0.830 0.769 0.968 0.556 CB 1.319 64 residues pruned to eliminate duplicates Z: 62 48.914 2.025 0.916 0.737 0.967 0.689 CB 1.349 63 residues pruned to eliminate duplicates Z: 23 22.197 1.847 0.574 0.796 0.955 0.727 CB 1.315 23 residues pruned to eliminate duplicates Z: 11 8.435 1.832 0.150 0.662 0.900 0.600 CB 1.211 11 residues pruned to eliminate duplicates 159 residues left after pruning, divided into chains as follows: A: 12 B: 19 C: 19 D: 93 E: 16 CC for partial structure against native data = 44.81 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.392, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.447, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.537, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.544, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.545, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 826 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 35.430 2.174 0.383 0.940 1.000 0.828 CA 1.519 B: 12 24.606 1.977 0.849 0.913 1.000 0.636 CB 1.436 C: 14 35.267 2.130 0.910 0.942 1.000 1.000 CB 1.668 D: 30 55.187 2.215 1.008 0.927 1.000 0.655 CB 1.615 30 residues pruned to eliminate duplicates E: 30 49.339 2.206 1.021 0.892 0.931 0.414 CB 1.585 31 residues pruned to eliminate duplicates F: 30 46.122 2.206 0.780 0.928 0.966 0.759 CB 1.582 30 residues pruned to eliminate duplicates G: 27 42.863 2.249 0.792 0.942 0.923 0.577 CB 1.567 27 residues pruned to eliminate duplicates H: 14 30.025 2.134 0.945 0.890 1.000 0.692 CB 1.443 I: 31 47.597 2.190 0.859 0.913 0.933 0.767 CB 1.618 31 residues pruned to eliminate duplicates J: 47 59.196 2.134 0.978 0.885 0.978 0.630 CB 1.526 44 residues pruned to eliminate duplicates K: 24 27.475 1.868 0.869 0.862 0.913 0.783 CB 1.320 24 residues pruned to eliminate duplicates L: 17 32.278 1.954 0.955 0.906 0.938 0.875 CB 1.603 17 residues pruned to eliminate duplicates M: 30 41.071 2.187 0.550 0.915 1.000 0.724 CA 1.589 29 residues pruned to eliminate duplicates N: 29 47.096 2.248 0.874 0.947 0.929 0.750 CB 1.573 29 residues pruned to eliminate duplicates O: 12 17.718 1.773 0.754 0.843 0.909 0.818 CB 1.406 12 residues pruned to eliminate duplicates P: 13 22.891 2.106 0.477 0.921 1.000 0.917 CA 1.495 13 residues pruned to eliminate duplicates Q: 9 12.261 1.966 0.697 0.766 0.875 0.750 CB 1.173 R: 22 28.782 1.994 0.723 0.915 0.905 0.810 CB 1.428 S: 30 49.818 2.192 0.884 0.935 1.000 0.655 CB 1.561 30 residues pruned to eliminate duplicates T: 17 33.533 1.963 0.899 0.921 1.000 0.875 CB 1.583 17 residues pruned to eliminate duplicates U: 29 49.513 2.206 0.870 0.947 1.000 0.571 CB 1.568 29 residues pruned to eliminate duplicates V: 30 45.307 2.162 0.938 0.915 0.931 0.448 CB 1.524 30 residues pruned to eliminate duplicates W: 15 24.763 2.002 0.840 0.904 1.000 0.714 CB 1.280 15 residues pruned to eliminate duplicates X: 14 22.469 2.044 0.482 0.908 1.000 0.923 CB 1.461 14 residues pruned to eliminate duplicates Y: 16 31.001 2.026 0.837 0.914 1.000 0.867 CB 1.520 16 residues pruned to eliminate duplicates Z: 23 38.506 2.081 1.022 0.942 0.955 0.455 CB 1.418 22 residues pruned to eliminate duplicates Z: 14 28.778 2.082 0.918 0.880 1.000 0.846 CB 1.448 14 residues pruned to eliminate duplicates Z: 17 26.866 1.942 0.924 0.893 0.938 0.688 CB 1.377 12 residues pruned to eliminate duplicates Z: 16 32.918 2.043 0.885 0.915 1.000 0.867 CB 1.560 16 residues pruned to eliminate duplicates Z: 14 21.062 2.085 0.678 0.867 0.846 0.769 CB 1.442 14 residues pruned to eliminate duplicates Z: 15 26.430 2.008 0.896 0.857 1.000 0.857 CB 1.368 15 residues pruned to eliminate duplicates Z: 11 14.594 1.745 0.783 0.801 1.000 0.600 CB 1.140 9 residues pruned to eliminate duplicates Z: 20 37.736 2.047 0.952 0.943 1.000 0.579 CA 1.501 Z: 30 53.171 2.220 1.125 0.940 1.000 0.448 CB 1.454 31 residues pruned to eliminate duplicates Z: 23 22.775 1.965 0.544 0.742 0.955 0.818 CB 1.349 17 residues pruned to eliminate duplicates Z: 24 36.252 2.078 1.022 0.918 0.913 0.478 CB 1.390 24 residues pruned to eliminate duplicates Z: 30 44.335 2.166 0.748 0.919 1.000 0.793 CB 1.533 30 residues pruned to eliminate duplicates Z: 14 27.895 2.012 0.939 0.889 1.000 0.615 CB 1.428 14 residues pruned to eliminate duplicates Z: 24 35.185 2.065 0.722 0.935 1.000 0.696 CA 1.438 24 residues pruned to eliminate duplicates Z: 24 40.416 2.094 1.024 0.938 0.957 0.609 CB 1.445 23 residues pruned to eliminate duplicates Z: 20 35.354 2.111 0.885 0.948 0.947 0.789 CA 1.486 20 residues pruned to eliminate duplicates Z: 20 35.124 2.039 0.811 0.925 1.000 0.842 CA 1.531 21 residues pruned to eliminate duplicates Z: 12 17.817 1.900 0.548 0.845 0.909 0.545 CB 1.493 12 residues pruned to eliminate duplicates Z: 19 26.282 2.061 0.911 0.886 0.778 0.611 CB 1.458 19 residues pruned to eliminate duplicates Z: 21 31.806 2.013 0.789 0.897 1.000 0.750 CA 1.414 19 residues pruned to eliminate duplicates Z: 21 32.622 1.995 0.770 0.926 0.950 0.600 CB 1.524 20 residues pruned to eliminate duplicates Z: 20 36.362 2.040 0.881 0.947 1.000 0.895 CB 1.502 20 residues pruned to eliminate duplicates Z: 12 21.908 1.969 0.708 0.897 1.000 0.636 CB 1.407 11 residues pruned to eliminate duplicates Z: 13 25.969 1.926 0.835 0.929 1.000 0.917 CB 1.484 13 residues pruned to eliminate duplicates Z: 21 38.076 2.043 0.892 0.939 1.000 0.600 CB 1.532 21 residues pruned to eliminate duplicates Z: 23 35.227 2.082 0.753 0.931 0.955 0.727 CB 1.506 23 residues pruned to eliminate duplicates Z: 24 39.976 2.101 0.943 0.946 1.000 0.522 CB 1.412 24 residues pruned to eliminate duplicates Z: 25 40.104 2.062 0.882 0.952 1.000 0.750 CB 1.453 25 residues pruned to eliminate duplicates Z: 30 38.793 2.209 0.660 0.932 0.897 0.690 CB 1.530 30 residues pruned to eliminate duplicates Z: 32 50.508 2.132 1.098 0.942 1.000 0.645 CB 1.406 32 residues pruned to eliminate duplicates Z: 10 12.296 1.756 0.271 0.865 1.000 0.778 CB 1.345 Z: 20 32.504 2.047 0.676 0.949 1.000 0.737 CA 1.500 20 residues pruned to eliminate duplicates Z: 16 23.114 1.976 0.581 0.928 1.000 0.933 CB 1.337 16 residues pruned to eliminate duplicates Z: 12 29.844 2.156 0.941 0.941 1.000 0.818 CB 1.492 12 residues pruned to eliminate duplicates Z: 10 10.847 1.731 0.151 0.801 1.000 0.889 CA 1.395 10 residues pruned to eliminate duplicates Z: 31 35.071 2.107 0.411 0.887 1.000 0.833 CB 1.553 31 residues pruned to eliminate duplicates Z: 21 32.483 2.006 0.765 0.928 0.950 0.650 CB 1.512 21 residues pruned to eliminate duplicates Z: 10 10.404 1.680 0.213 0.800 1.000 0.889 CB 1.309 10 residues pruned to eliminate duplicates Z: 21 27.458 1.996 0.581 0.900 1.000 0.850 CA 1.391 21 residues pruned to eliminate duplicates Z: 11 12.353 1.717 0.517 0.829 1.000 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 29 51.892 2.252 1.038 0.944 0.964 0.500 CB 1.535 29 residues pruned to eliminate duplicates Z: 29 44.757 2.232 0.799 0.937 0.964 0.571 CB 1.520 29 residues pruned to eliminate duplicates Z: 22 27.113 1.956 0.600 0.912 0.905 0.857 CA 1.480 22 residues pruned to eliminate duplicates Z: 31 47.607 2.180 1.134 0.942 0.933 0.467 CB 1.388 31 residues pruned to eliminate duplicates Z: 25 34.958 2.053 0.766 0.946 1.000 0.875 CB 1.361 25 residues pruned to eliminate duplicates Z: 16 32.183 2.039 0.916 0.900 1.000 1.000 CB 1.520 16 residues pruned to eliminate duplicates Z: 16 35.652 2.042 0.988 0.917 1.000 0.933 CB 1.600 16 residues pruned to eliminate duplicates Z: 23 29.954 2.070 0.508 0.954 1.000 0.909 CA 1.407 23 residues pruned to eliminate duplicates Z: 14 26.995 2.108 0.690 0.881 1.000 0.846 CB 1.522 14 residues pruned to eliminate duplicates Z: 30 40.957 2.177 0.592 0.928 1.000 0.897 CA 1.537 30 residues pruned to eliminate duplicates Z: 24 34.612 2.087 0.696 0.931 1.000 0.826 CA 1.425 24 residues pruned to eliminate duplicates Z: 16 26.770 1.953 0.851 0.868 1.000 0.667 CB 1.398 17 residues pruned to eliminate duplicates Z: 12 29.994 2.123 0.939 0.928 1.000 0.727 CB 1.538 12 residues pruned to eliminate duplicates Z: 25 32.302 2.069 0.629 0.930 0.958 0.750 CB 1.427 25 residues pruned to eliminate duplicates Z: 9 11.795 1.825 0.142 0.897 1.000 0.750 CB 1.432 9 residues pruned to eliminate duplicates Z: 31 55.976 2.183 1.126 0.951 1.000 0.567 CB 1.517 30 residues pruned to eliminate duplicates Z: 15 33.750 2.086 0.974 0.915 1.000 0.857 CB 1.548 15 residues pruned to eliminate duplicates Z: 17 23.070 1.879 0.723 0.897 1.000 0.938 CB 1.275 17 residues pruned to eliminate duplicates Z: 32 45.655 2.137 0.968 0.920 0.935 0.677 CB 1.468 32 residues pruned to eliminate duplicates Z: 31 50.776 2.176 1.033 0.925 1.000 0.767 CB 1.471 31 residues pruned to eliminate duplicates Z: 16 22.210 1.832 0.656 0.924 1.000 0.867 CB 1.327 16 residues pruned to eliminate duplicates Z: 17 25.251 1.915 0.832 0.886 1.000 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 24 31.570 2.088 0.548 0.935 0.957 0.913 CA 1.483 24 residues pruned to eliminate duplicates Z: 32 29.886 2.028 0.334 0.898 0.935 0.839 CA 1.516 32 residues pruned to eliminate duplicates Z: 26 23.813 1.965 0.300 0.910 1.000 0.840 CA 1.323 26 residues pruned to eliminate duplicates Z: 15 25.767 2.014 0.728 0.885 0.929 0.929 CB 1.539 15 residues pruned to eliminate duplicates Z: 25 32.889 2.062 0.581 0.916 1.000 0.875 CB 1.454 24 residues pruned to eliminate duplicates Z: 31 43.826 2.155 1.054 0.886 0.900 0.500 CB 1.449 31 residues pruned to eliminate duplicates Z: 30 45.604 2.213 0.847 0.911 0.931 0.793 CB 1.578 30 residues pruned to eliminate duplicates Z: 45 53.751 2.141 0.909 0.898 0.932 0.705 CB 1.522 45 residues pruned to eliminate duplicates Z: 17 26.926 1.906 1.006 0.935 1.000 0.438 CB 1.227 18 residues pruned to eliminate duplicates Z: 10 11.228 1.787 0.446 0.822 0.889 0.667 CA 1.233 10 residues pruned to eliminate duplicates Z: 21 33.685 2.004 0.727 0.931 1.000 0.900 CB 1.520 22 residues pruned to eliminate duplicates Z: 30 52.049 2.195 1.022 0.926 0.966 0.517 CB 1.582 30 residues pruned to eliminate duplicates Z: 20 35.832 2.077 0.819 0.932 1.000 0.737 CA 1.519 20 residues pruned to eliminate duplicates Z: 20 28.371 2.012 0.555 0.927 1.000 0.789 CA 1.459 20 residues pruned to eliminate duplicates Z: 23 21.918 1.894 0.654 0.730 0.955 0.636 CB 1.270 21 residues pruned to eliminate duplicates Z: 25 29.148 2.051 0.405 0.945 1.000 0.875 CB 1.429 25 residues pruned to eliminate duplicates Z: 16 22.876 1.914 0.762 0.931 1.000 0.933 CB 1.224 16 residues pruned to eliminate duplicates Z: 21 33.535 1.984 0.869 0.906 0.950 0.650 CB 1.514 21 residues pruned to eliminate duplicates Z: 69 38.999 1.951 0.748 0.703 0.941 0.559 CB 1.226 57 residues pruned to eliminate duplicates Z: 24 40.184 2.110 0.865 0.944 1.000 0.565 CB 1.475 24 residues pruned to eliminate duplicates Z: 22 38.218 1.984 0.993 0.918 0.952 0.714 CB 1.562 21 residues pruned to eliminate duplicates Z: 16 28.674 1.980 0.897 0.936 1.000 0.800 CB 1.373 16 residues pruned to eliminate duplicates Z: 10 12.406 1.721 0.266 0.866 1.000 0.778 CA 1.389 10 residues pruned to eliminate duplicates Z: 14 17.067 1.735 0.646 0.900 0.923 0.692 CB 1.282 13 residues pruned to eliminate duplicates Z: 16 24.539 1.891 0.560 0.919 1.000 0.867 CA 1.514 16 residues pruned to eliminate duplicates Z: 25 36.724 2.068 0.933 0.945 1.000 0.708 CB 1.298 25 residues pruned to eliminate duplicates Z: 21 30.978 1.974 0.852 0.911 1.000 0.600 CB 1.344 21 residues pruned to eliminate duplicates Z: 12 16.799 1.881 0.682 0.875 0.909 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 99 57.977 2.064 0.763 0.753 0.949 0.612 CB 1.353 100 residues pruned to eliminate duplicates Z: 17 25.072 1.987 0.514 0.924 1.000 0.812 CB 1.463 17 residues pruned to eliminate duplicates Z: 22 28.324 1.979 0.582 0.899 1.000 0.857 CA 1.411 22 residues pruned to eliminate duplicates Z: 31 42.137 2.137 0.719 0.934 0.967 0.900 CB 1.511 31 residues pruned to eliminate duplicates Z: 17 19.753 1.868 0.761 0.904 0.938 0.500 CB 1.141 17 residues pruned to eliminate duplicates Z: 23 35.995 2.063 0.958 0.939 0.955 0.500 CB 1.383 23 residues pruned to eliminate duplicates Z: 19 28.302 2.018 0.585 0.945 1.000 0.944 CA 1.443 19 residues pruned to eliminate duplicates Z: 16 36.120 2.060 0.920 0.943 1.000 0.867 CB 1.634 16 residues pruned to eliminate duplicates Z: 46 27.021 1.833 0.589 0.608 0.933 0.644 CB 1.338 46 residues pruned to eliminate duplicates Z: 29 37.290 2.225 0.824 0.905 0.857 0.429 CB 1.441 29 residues pruned to eliminate duplicates Z: 21 30.006 1.992 0.487 0.939 1.000 0.800 CA 1.574 21 residues pruned to eliminate duplicates Z: 19 10.574 1.798 0.299 0.524 0.944 0.667 CB 1.103 19 residues pruned to eliminate duplicates Z: 12 19.912 2.106 0.526 0.868 0.909 0.909 CA 1.502 12 residues pruned to eliminate duplicates Z: 24 37.733 2.093 1.011 0.934 0.913 0.652 CB 1.427 24 residues pruned to eliminate duplicates Z: 121 60.326 2.046 0.664 0.742 0.950 0.667 CB 1.371 121 residues pruned to eliminate duplicates Z: 9 4.941 1.790 0.114 0.375 0.750 0.750 CA 1.335 6 residues pruned to eliminate duplicates Z: 13 27.399 2.119 0.742 0.903 1.000 0.833 CB 1.527 13 residues pruned to eliminate duplicates Z: 68 41.751 1.941 0.804 0.717 0.955 0.552 CB 1.254 68 residues pruned to eliminate duplicates Z: 9 7.441 1.486 0.390 0.901 1.000 0.750 CB 0.909 Z: 26 30.227 1.858 0.751 0.841 0.960 0.680 CA 1.444 26 residues pruned to eliminate duplicates Z: 8 5.063 1.561 0.194 0.869 1.000 0.571 CB 0.750 8 residues pruned to eliminate duplicates Z: 8 5.893 1.669 0.487 0.886 1.000 0.857 CB 0.648 8 residues pruned to eliminate duplicates Z: 23 45.099 2.193 1.174 0.933 0.864 0.455 CA 1.630 23 residues pruned to eliminate duplicates Z: 41 24.563 1.869 0.678 0.644 0.875 0.475 CB 1.237 41 residues pruned to eliminate duplicates Z: 23 36.735 2.049 1.047 0.939 0.955 0.727 CB 1.360 23 residues pruned to eliminate duplicates Z: 14 23.861 2.082 0.536 0.894 1.000 0.923 CB 1.485 14 residues pruned to eliminate duplicates Z: 37 24.427 1.965 0.496 0.684 0.944 0.639 CB 1.239 37 residues pruned to eliminate duplicates Z: 28 34.367 1.989 0.852 0.753 1.000 0.370 CB 1.433 28 residues pruned to eliminate duplicates Z: 30 28.237 2.087 0.219 0.901 1.000 0.931 CA 1.471 30 residues pruned to eliminate duplicates Z: 24 51.132 2.178 1.079 0.912 1.000 0.522 CB 1.667 24 residues pruned to eliminate duplicates Z: 14 9.918 1.810 0.004 0.632 1.000 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 19 33.938 2.072 0.934 0.925 1.000 0.778 CA 1.401 19 residues pruned to eliminate duplicates Z: 21 39.741 1.980 1.031 0.964 1.000 0.600 CB 1.510 21 residues pruned to eliminate duplicates Z: 22 38.188 1.985 1.008 0.932 0.952 0.667 CB 1.533 22 residues pruned to eliminate duplicates Z: 23 16.390 1.779 0.782 0.655 0.864 0.409 CB 1.105 23 residues pruned to eliminate duplicates Z: 6 2.118 1.491 0.545 0.293 0.600 0.400 CB 0.864 Z: 23 21.215 1.957 0.393 0.747 1.000 0.727 CB 1.330 23 residues pruned to eliminate duplicates Z: 9 13.414 1.776 0.400 0.857 1.000 0.750 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 12.636 1.874 0.642 0.776 0.667 0.333 CA 1.610 10 residues pruned to eliminate duplicates Z: 28 37.028 2.212 0.481 0.913 0.963 0.815 CA 1.599 28 residues pruned to eliminate duplicates Z: 14 27.543 1.966 1.066 0.880 1.000 0.692 CB 1.363 14 residues pruned to eliminate duplicates Z: 10 11.939 1.744 0.183 0.891 1.000 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 36 34.814 2.101 0.577 0.775 0.914 0.829 CB 1.524 36 residues pruned to eliminate duplicates Z: 7 3.002 1.359 0.851 0.284 0.667 0.500 CB 0.932 Z: 25 26.923 2.039 0.391 0.916 1.000 0.875 CA 1.368 25 residues pruned to eliminate duplicates Z: 7 2.094 1.125 0.780 0.411 0.833 0.500 CB 0.563 Z: 24 24.193 1.954 0.684 0.906 0.826 0.565 CB 1.320 24 residues pruned to eliminate duplicates Z: 10 10.256 1.691 0.332 0.822 1.000 0.778 CB 1.148 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 6.010 1.603 0.293 0.469 0.800 0.600 CA 1.183 10 residues pruned to eliminate duplicates Z: 10 8.749 1.774 0.073 0.647 1.000 0.778 CA 1.335 10 residues pruned to eliminate duplicates Z: 8 6.588 1.716 0.242 0.596 0.857 0.857 CA 1.244 8 residues pruned to eliminate duplicates Z: 13 9.599 1.806 0.206 0.577 0.917 0.667 CB 1.289 13 residues pruned to eliminate duplicates Z: 19 9.870 1.687 0.279 0.454 0.944 0.500 CB 1.196 26 residues pruned to eliminate duplicates Z: 17 9.279 1.759 0.215 0.506 0.938 0.500 CB 1.151 17 residues pruned to eliminate duplicates Z: 15 11.027 1.777 0.222 0.593 1.000 0.786 CB 1.242 15 residues pruned to eliminate duplicates Z: 14 11.872 1.871 0.342 0.633 0.923 0.615 CB 1.254 14 residues pruned to eliminate duplicates Z: 16 10.748 1.841 0.310 0.539 0.933 0.733 CB 1.186 16 residues pruned to eliminate duplicates Z: 15 10.484 1.860 0.194 0.582 1.000 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 25 21.732 1.926 0.582 0.719 0.958 0.542 CB 1.247 25 residues pruned to eliminate duplicates Z: 22 28.135 2.018 0.675 0.786 1.000 0.429 CB 1.413 22 residues pruned to eliminate duplicates Z: 13 29.580 2.146 0.813 0.883 1.000 0.833 CB 1.588 13 residues pruned to eliminate duplicates Z: 22 24.260 2.007 0.581 0.740 0.952 0.619 CB 1.412 22 residues pruned to eliminate duplicates Z: 21 23.217 2.033 0.538 0.758 0.950 0.700 CB 1.389 21 residues pruned to eliminate duplicates Z: 22 22.898 2.002 0.474 0.758 0.952 0.714 CB 1.412 22 residues pruned to eliminate duplicates Z: 22 24.641 2.009 0.546 0.777 0.952 0.571 CB 1.424 22 residues pruned to eliminate duplicates Z: 27 20.514 1.897 0.584 0.671 0.885 0.692 CB 1.293 27 residues pruned to eliminate duplicates Z: 23 23.291 1.978 0.543 0.755 0.955 0.727 CB 1.358 23 residues pruned to eliminate duplicates Z: 23 24.038 1.967 0.609 0.727 0.955 0.636 CB 1.382 23 residues pruned to eliminate duplicates Z: 22 24.170 1.974 0.596 0.752 0.952 0.667 CB 1.404 22 residues pruned to eliminate duplicates Z: 23 20.461 1.930 0.464 0.705 0.909 0.500 CB 1.410 23 residues pruned to eliminate duplicates Z: 26 19.733 1.891 0.698 0.660 0.880 0.600 CB 1.205 26 residues pruned to eliminate duplicates Z: 23 23.992 1.975 0.589 0.738 0.955 0.591 CB 1.379 23 residues pruned to eliminate duplicates Z: 22 24.357 2.015 0.396 0.767 1.000 0.667 CB 1.491 22 residues pruned to eliminate duplicates Z: 22 25.054 2.009 0.527 0.784 1.000 0.571 CB 1.388 22 residues pruned to eliminate duplicates Z: 68 40.942 1.979 0.656 0.713 0.970 0.672 CB 1.297 68 residues pruned to eliminate duplicates Z: 21 29.460 2.014 0.577 0.953 1.000 0.950 CA 1.427 21 residues pruned to eliminate duplicates Z: 21 33.939 2.030 0.680 0.945 1.000 0.850 CA 1.540 21 residues pruned to eliminate duplicates Z: 21 29.141 1.985 0.688 0.906 0.950 0.750 CA 1.456 21 residues pruned to eliminate duplicates Z: 22 32.555 2.013 0.802 0.860 0.952 0.762 CA 1.511 22 residues pruned to eliminate duplicates Z: 21 32.188 2.049 0.743 0.861 1.000 0.850 CA 1.481 21 residues pruned to eliminate duplicates Z: 21 28.794 1.960 0.815 0.842 0.950 0.700 CA 1.420 21 residues pruned to eliminate duplicates Z: 21 19.710 1.858 0.843 0.579 0.850 0.650 CA 1.404 21 residues pruned to eliminate duplicates Z: 22 31.139 1.935 0.874 0.801 0.952 0.714 CA 1.513 22 residues pruned to eliminate duplicates Z: 22 34.346 1.987 0.895 0.902 0.952 0.571 CB 1.492 22 residues pruned to eliminate duplicates Z: 21 34.592 2.012 0.872 0.856 1.000 0.600 CB 1.515 21 residues pruned to eliminate duplicates Z: 20 39.449 2.077 0.966 0.959 1.000 0.684 CB 1.519 20 residues pruned to eliminate duplicates Z: 20 21.315 1.973 0.591 0.667 0.947 0.842 CA 1.409 13 residues pruned to eliminate duplicates Z: 22 36.556 1.986 0.976 0.918 0.952 0.762 CB 1.505 9 residues pruned to eliminate duplicates Z: 20 41.366 2.079 1.010 0.954 1.000 0.789 CB 1.562 20 residues pruned to eliminate duplicates Z: 20 40.139 2.069 0.960 0.944 1.000 0.842 CA 1.572 20 residues pruned to eliminate duplicates Z: 20 38.574 2.040 1.006 0.931 1.000 0.737 CB 1.511 20 residues pruned to eliminate duplicates Z: 22 37.822 1.981 1.018 0.882 1.000 0.714 CB 1.494 22 residues pruned to eliminate duplicates Z: 6 6.370 1.706 0.478 0.878 1.000 0.800 CB 0.820 6 residues pruned to eliminate duplicates Z: 37 40.821 2.111 0.705 0.792 0.972 0.861 CB 1.504 37 residues pruned to eliminate duplicates Z: 37 41.291 2.148 0.622 0.815 1.000 0.778 CB 1.502 37 residues pruned to eliminate duplicates Z: 37 37.601 2.128 0.647 0.785 0.917 0.806 CB 1.518 37 residues pruned to eliminate duplicates Z: 52 38.906 2.031 0.601 0.740 0.961 0.667 CB 1.405 52 residues pruned to eliminate duplicates Z: 35 43.076 2.207 0.632 0.837 0.971 0.765 CB 1.581 35 residues pruned to eliminate duplicates Z: 116 60.766 2.046 0.670 0.752 0.957 0.774 CB 1.384 116 residues pruned to eliminate duplicates Z: 51 39.213 2.038 0.680 0.713 0.960 0.740 CB 1.391 51 residues pruned to eliminate duplicates Z: 99 54.796 2.049 0.651 0.740 0.959 0.714 CB 1.376 99 residues pruned to eliminate duplicates Z: 38 36.515 2.087 0.687 0.771 0.946 0.676 CB 1.418 38 residues pruned to eliminate duplicates Z: 123 59.533 2.040 0.628 0.753 0.926 0.713 CB 1.398 123 residues pruned to eliminate duplicates Z: 99 59.260 2.073 0.727 0.744 0.959 0.755 CB 1.401 99 residues pruned to eliminate duplicates Z: 32 36.952 2.128 0.675 0.817 0.935 0.613 CB 1.512 32 residues pruned to eliminate duplicates Z: 123 61.869 2.042 0.645 0.752 0.951 0.689 CB 1.401 123 residues pruned to eliminate duplicates Z: 34 45.752 2.204 0.853 0.829 0.970 0.788 CB 1.513 34 residues pruned to eliminate duplicates Z: 36 40.323 2.141 0.871 0.829 0.886 0.600 CB 1.446 36 residues pruned to eliminate duplicates Z: 126 62.930 2.020 0.703 0.745 0.968 0.640 CB 1.358 126 residues pruned to eliminate duplicates Z: 30 45.380 2.183 0.833 0.923 0.966 0.586 CB 1.532 30 residues pruned to eliminate duplicates Z: 54 49.185 2.118 0.805 0.788 0.943 0.604 CB 1.455 54 residues pruned to eliminate duplicates Z: 113 55.194 2.017 0.727 0.713 0.911 0.661 CB 1.355 113 residues pruned to eliminate duplicates Z: 65 45.774 2.086 0.740 0.757 0.875 0.609 CB 1.433 65 residues pruned to eliminate duplicates Z: 47 37.734 2.014 0.755 0.689 0.957 0.587 CB 1.384 47 residues pruned to eliminate duplicates Z: 98 56.669 2.048 0.774 0.724 0.948 0.598 CB 1.364 98 residues pruned to eliminate duplicates Z: 37 41.633 2.132 0.845 0.807 0.944 0.583 CB 1.429 37 residues pruned to eliminate duplicates Z: 73 46.407 2.041 0.745 0.731 0.889 0.653 CB 1.404 73 residues pruned to eliminate duplicates Z: 57 48.721 2.050 0.927 0.756 0.946 0.661 CB 1.387 57 residues pruned to eliminate duplicates Z: 37 42.429 2.129 0.949 0.842 0.917 0.528 CB 1.386 37 residues pruned to eliminate duplicates Z: 35 41.093 2.179 0.808 0.823 0.912 0.500 CB 1.483 35 residues pruned to eliminate duplicates Z: 96 58.252 2.061 0.775 0.774 0.947 0.653 CB 1.354 96 residues pruned to eliminate duplicates Z: 101 58.157 2.047 0.759 0.755 0.960 0.660 CB 1.341 117 residues pruned to eliminate duplicates Z: 32 47.154 2.146 1.018 0.896 1.000 0.742 CB 1.400 39 residues pruned to eliminate duplicates Z: 31 44.164 2.160 1.003 0.921 0.900 0.567 CB 1.458 31 residues pruned to eliminate duplicates Z: 58 48.664 2.047 0.949 0.757 0.930 0.579 CB 1.382 58 residues pruned to eliminate duplicates Z: 99 56.378 2.062 0.694 0.754 0.969 0.643 CB 1.341 99 residues pruned to eliminate duplicates Z: 67 53.893 2.063 0.883 0.774 0.970 0.636 CB 1.383 60 residues pruned to eliminate duplicates Z: 16 32.294 2.045 0.842 0.901 1.000 0.867 CB 1.579 16 residues pruned to eliminate duplicates Z: 53 53.952 2.125 0.916 0.805 0.962 0.635 CB 1.464 53 residues pruned to eliminate duplicates Z: 98 58.062 2.057 0.785 0.732 0.948 0.660 CB 1.374 98 residues pruned to eliminate duplicates Z: 55 48.608 2.080 0.803 0.824 0.944 0.537 CB 1.410 54 residues pruned to eliminate duplicates Z: 17 31.697 1.961 0.981 0.883 0.938 0.875 CA 1.574 17 residues pruned to eliminate duplicates Z: 54 54.436 2.121 0.949 0.817 0.943 0.547 CB 1.455 55 residues pruned to eliminate duplicates Z: 16 35.437 2.021 0.914 0.944 1.000 0.867 CB 1.638 16 residues pruned to eliminate duplicates Z: 29 29.770 2.003 0.683 0.720 0.964 0.714 CB 1.418 29 residues pruned to eliminate duplicates Z: 101 61.144 2.060 0.773 0.767 0.970 0.680 CB 1.362 101 residues pruned to eliminate duplicates Z: 58 49.625 2.078 0.819 0.801 0.947 0.632 CB 1.410 54 residues pruned to eliminate duplicates Z: 16 34.991 2.036 0.969 0.910 1.000 0.867 CB 1.598 16 residues pruned to eliminate duplicates Z: 35 27.040 1.950 0.551 0.634 0.971 0.618 CB 1.392 35 residues pruned to eliminate duplicates Z: 102 58.131 2.046 0.731 0.729 0.960 0.614 CB 1.384 102 residues pruned to eliminate duplicates Z: 98 58.526 2.066 0.706 0.754 0.979 0.680 CB 1.373 98 residues pruned to eliminate duplicates Z: 103 61.318 2.035 0.773 0.754 0.980 0.716 CB 1.369 103 residues pruned to eliminate duplicates Z: 29 28.273 1.985 0.604 0.742 0.964 0.750 CB 1.401 29 residues pruned to eliminate duplicates Z: 98 60.375 2.072 0.704 0.747 0.979 0.680 CB 1.421 104 residues pruned to eliminate duplicates Z: 11 13.306 1.755 0.618 0.822 1.000 0.600 CB 1.121 11 residues pruned to eliminate duplicates Z: 13 9.654 1.846 0.104 0.569 1.000 0.500 CB 1.279 13 residues pruned to eliminate duplicates Z: 45 31.536 1.981 0.511 0.694 1.000 0.659 CB 1.330 45 residues pruned to eliminate duplicates Z: 104 54.463 2.025 0.753 0.712 0.913 0.631 CB 1.368 104 residues pruned to eliminate duplicates Z: 98 55.915 2.071 0.677 0.755 0.938 0.639 CB 1.388 98 residues pruned to eliminate duplicates Z: 17 13.352 1.861 0.421 0.509 1.000 0.562 CA 1.252 17 residues pruned to eliminate duplicates Z: 47 30.619 1.974 0.424 0.717 1.000 0.783 CB 1.319 47 residues pruned to eliminate duplicates Z: 100 58.875 2.037 0.695 0.762 0.970 0.626 CB 1.400 100 residues pruned to eliminate duplicates Z: 47 28.160 1.951 0.483 0.708 0.935 0.783 CB 1.271 47 residues pruned to eliminate duplicates Z: 99 55.507 2.061 0.622 0.758 0.959 0.663 CB 1.390 99 residues pruned to eliminate duplicates Z: 49 28.858 1.921 0.518 0.655 0.979 0.604 CB 1.264 49 residues pruned to eliminate duplicates Z: 43 27.539 1.952 0.499 0.677 0.952 0.762 CB 1.296 43 residues pruned to eliminate duplicates Z: 46 29.216 1.883 0.553 0.641 0.956 0.711 CB 1.366 23 residues pruned to eliminate duplicates Z: 28 29.223 2.060 0.461 0.868 1.000 0.741 CA 1.365 28 residues pruned to eliminate duplicates Z: 63 41.729 2.006 0.657 0.737 0.952 0.710 CB 1.355 50 residues pruned to eliminate duplicates Z: 26 32.409 2.009 0.698 0.905 1.000 0.800 CA 1.352 30 residues pruned to eliminate duplicates Z: 25 33.689 2.085 0.635 0.933 0.958 0.792 CB 1.469 25 residues pruned to eliminate duplicates Z: 26 31.379 2.016 0.732 0.886 0.920 0.720 CB 1.409 26 residues pruned to eliminate duplicates Z: 63 42.160 1.992 0.728 0.745 0.952 0.726 CB 1.313 58 residues pruned to eliminate duplicates Z: 23 33.870 2.093 0.567 0.943 1.000 0.727 CA 1.526 23 residues pruned to eliminate duplicates Z: 42 32.678 1.974 0.670 0.709 0.927 0.610 CB 1.382 42 residues pruned to eliminate duplicates Z: 64 43.979 1.985 0.776 0.725 0.968 0.587 CB 1.326 63 residues pruned to eliminate duplicates Z: 25 37.235 2.074 0.804 0.925 1.000 0.667 CB 1.426 25 residues pruned to eliminate duplicates Z: 99 60.944 2.067 0.779 0.754 0.969 0.571 CB 1.377 99 residues pruned to eliminate duplicates Z: 46 30.657 1.943 0.775 0.638 0.889 0.533 CB 1.310 46 residues pruned to eliminate duplicates Z: 45 32.321 1.946 0.698 0.694 0.977 0.500 CB 1.264 45 residues pruned to eliminate duplicates Z: 45 32.273 1.981 0.738 0.707 0.932 0.477 CB 1.256 45 residues pruned to eliminate duplicates Z: 47 31.297 1.944 0.650 0.724 0.957 0.652 CB 1.229 47 residues pruned to eliminate duplicates Z: 99 61.006 2.049 0.865 0.740 0.959 0.582 CB 1.356 99 residues pruned to eliminate duplicates Z: 100 61.209 2.049 0.791 0.761 0.970 0.677 CB 1.370 100 residues pruned to eliminate duplicates Z: 97 60.926 2.056 0.827 0.771 0.948 0.583 CB 1.374 97 residues pruned to eliminate duplicates Z: 43 37.489 1.996 0.768 0.744 1.000 0.548 CB 1.317 43 residues pruned to eliminate duplicates Z: 96 51.036 2.018 0.859 0.695 0.874 0.526 CB 1.336 96 residues pruned to eliminate duplicates Z: 47 33.021 1.978 0.672 0.700 0.957 0.522 CB 1.283 47 residues pruned to eliminate duplicates Z: 101 60.892 2.020 0.857 0.753 0.970 0.530 CB 1.335 98 residues pruned to eliminate duplicates Z: 24 42.734 2.073 1.083 0.939 1.000 0.435 CB 1.434 24 residues pruned to eliminate duplicates Z: 99 61.978 2.048 0.806 0.789 0.959 0.551 CB 1.370 98 residues pruned to eliminate duplicates Z: 25 36.838 2.052 0.925 0.941 1.000 0.542 CB 1.321 25 residues pruned to eliminate duplicates Z: 14 21.884 1.870 0.718 0.792 0.923 0.769 CA 1.584 14 residues pruned to eliminate duplicates Z: 14 17.128 1.886 0.773 0.695 0.923 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 13 25.580 1.991 0.935 0.924 0.917 0.750 CB 1.468 13 residues pruned to eliminate duplicates Z: 15 21.160 1.876 0.736 0.930 0.929 0.571 CB 1.308 15 residues pruned to eliminate duplicates Z: 13 16.607 1.859 0.521 0.826 0.917 0.917 CA 1.395 14 residues pruned to eliminate duplicates Z: 18 23.096 1.875 0.733 0.870 0.941 0.765 CB 1.337 17 residues pruned to eliminate duplicates Z: 17 27.337 1.961 0.897 0.917 1.000 0.875 CB 1.296 17 residues pruned to eliminate duplicates Z: 14 22.107 1.938 0.796 0.877 0.923 0.538 CB 1.386 14 residues pruned to eliminate duplicates Z: 12 24.187 2.007 0.729 0.829 1.000 0.818 CB 1.581 12 residues pruned to eliminate duplicates Z: 18 21.814 1.882 0.950 0.751 0.941 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 17 23.110 1.922 0.845 0.803 0.938 0.688 CB 1.333 17 residues pruned to eliminate duplicates Z: 16 26.052 1.948 0.881 0.858 0.933 0.467 CB 1.448 16 residues pruned to eliminate duplicates Z: 16 30.583 1.995 1.066 0.871 1.000 0.867 CB 1.398 16 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 6 B: 19 C: 116 D: 17 CC for partial structure against native data = 43.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.395, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.451, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.532, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.539, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.545, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 816 peaks > 0.5 sigma used to seed fragment search Space for about 215 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 38.332 2.119 0.578 0.906 1.000 0.700 CB 1.489 B: 29 45.279 2.215 0.891 0.953 0.929 0.750 CB 1.514 31 residues pruned to eliminate duplicates C: 29 48.995 2.216 1.009 0.947 0.929 0.643 CB 1.548 29 residues pruned to eliminate duplicates D: 12 25.249 2.008 0.899 0.927 1.000 0.909 CB 1.399 E: 32 42.044 2.119 0.659 0.908 1.000 0.871 CA 1.526 32 residues pruned to eliminate duplicates F: 15 37.173 2.094 1.034 0.926 1.000 0.857 CB 1.636 G: 15 41.049 2.122 1.161 0.922 1.000 0.857 CB 1.683 15 residues pruned to eliminate duplicates H: 15 39.703 2.076 1.143 0.929 1.000 0.929 CB 1.669 15 residues pruned to eliminate duplicates I: 11 21.997 1.971 0.780 0.920 1.000 0.700 CB 1.396 11 residues pruned to eliminate duplicates J: 12 25.515 2.001 0.797 0.914 1.000 0.545 CB 1.513 12 residues pruned to eliminate duplicates K: 24 36.023 2.117 0.765 0.927 0.957 0.913 CB 1.473 L: 13 25.126 2.124 0.715 0.902 1.000 0.917 CB 1.420 M: 16 34.366 2.077 0.829 0.912 1.000 1.000 CB 1.654 16 residues pruned to eliminate duplicates N: 13 22.549 2.107 0.843 0.874 0.917 0.667 CB 1.331 13 residues pruned to eliminate duplicates O: 12 9.494 1.662 0.497 0.833 0.909 0.727 CB 0.950 P: 15 41.054 2.099 1.204 0.931 1.000 0.857 CB 1.658 15 residues pruned to eliminate duplicates Q: 31 36.261 2.127 0.642 0.909 0.900 0.733 CB 1.495 31 residues pruned to eliminate duplicates R: 16 35.618 2.027 0.982 0.937 1.000 0.933 CB 1.593 15 residues pruned to eliminate duplicates S: 30 52.667 2.179 1.160 0.899 0.966 0.483 CB 1.539 30 residues pruned to eliminate duplicates T: 26 30.763 2.004 0.494 0.933 1.000 0.840 CA 1.434 26 residues pruned to eliminate duplicates U: 16 35.445 1.995 1.124 0.928 1.000 0.800 CB 1.513 16 residues pruned to eliminate duplicates V: 22 35.910 1.954 0.965 0.905 1.000 0.857 CA 1.453 W: 24 39.131 2.207 1.111 0.909 0.870 0.478 CB 1.430 24 residues pruned to eliminate duplicates X: 31 49.557 2.196 0.927 0.921 0.967 0.633 CB 1.557 30 residues pruned to eliminate duplicates Y: 25 39.023 2.089 1.028 0.919 0.958 0.708 CB 1.382 24 residues pruned to eliminate duplicates Z: 29 47.128 2.231 0.841 0.939 0.964 0.714 CB 1.562 29 residues pruned to eliminate duplicates Z: 31 45.946 2.153 0.918 0.931 0.933 0.467 CB 1.521 31 residues pruned to eliminate duplicates Z: 11 16.485 2.105 0.450 0.873 1.000 0.900 CB 1.244 11 residues pruned to eliminate duplicates Z: 30 46.996 2.225 0.828 0.918 0.966 0.828 CB 1.567 30 residues pruned to eliminate duplicates Z: 12 16.634 2.102 0.469 0.886 0.909 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 29 40.735 2.211 0.651 0.918 0.964 0.714 CB 1.542 29 residues pruned to eliminate duplicates Z: 31 38.155 2.109 0.557 0.908 0.967 0.867 CB 1.559 31 residues pruned to eliminate duplicates Z: 29 47.748 2.237 0.888 0.932 0.964 0.643 CB 1.547 29 residues pruned to eliminate duplicates Z: 26 32.927 2.044 0.776 0.891 0.920 0.640 CB 1.417 26 residues pruned to eliminate duplicates Z: 21 34.109 1.985 0.890 0.930 0.950 0.800 CB 1.497 21 residues pruned to eliminate duplicates Z: 15 38.299 2.103 1.046 0.944 1.000 1.000 CB 1.648 15 residues pruned to eliminate duplicates Z: 24 42.764 2.093 1.019 0.921 1.000 0.739 CA 1.486 23 residues pruned to eliminate duplicates Z: 21 32.793 1.950 1.037 0.920 0.950 0.750 CB 1.368 21 residues pruned to eliminate duplicates Z: 24 37.607 1.963 0.926 0.928 1.000 0.696 CB 1.452 24 residues pruned to eliminate duplicates Z: 21 29.111 1.959 0.677 0.912 1.000 0.850 CA 1.404 21 residues pruned to eliminate duplicates Z: 23 25.577 2.054 0.359 0.929 1.000 0.773 CA 1.366 23 residues pruned to eliminate duplicates Z: 18 21.156 1.878 0.658 0.914 1.000 0.647 CB 1.165 12 residues pruned to eliminate duplicates Z: 21 31.382 1.942 0.964 0.887 0.900 0.850 CB 1.474 21 residues pruned to eliminate duplicates Z: 26 38.137 2.050 0.779 0.933 1.000 0.760 CB 1.459 26 residues pruned to eliminate duplicates Z: 11 10.562 1.729 0.506 0.788 0.900 0.600 CB 1.107 11 residues pruned to eliminate duplicates Z: 31 50.222 2.163 0.840 0.927 1.000 0.600 CB 1.615 31 residues pruned to eliminate duplicates Z: 13 24.546 2.107 0.785 0.892 1.000 0.750 CB 1.354 13 residues pruned to eliminate duplicates Z: 16 32.141 2.042 0.804 0.911 1.000 0.733 CB 1.597 16 residues pruned to eliminate duplicates Z: 26 33.416 2.068 0.622 0.899 1.000 0.920 CA 1.424 26 residues pruned to eliminate duplicates Z: 30 37.338 2.151 0.567 0.903 0.966 0.793 CB 1.519 30 residues pruned to eliminate duplicates Z: 24 35.314 2.132 0.599 0.937 1.000 0.870 CA 1.504 24 residues pruned to eliminate duplicates Z: 19 34.349 2.083 1.209 0.889 0.889 0.333 CB 1.425 19 residues pruned to eliminate duplicates Z: 24 35.281 2.129 0.769 0.930 0.957 0.696 CB 1.428 24 residues pruned to eliminate duplicates Z: 24 35.626 2.107 0.681 0.934 1.000 0.783 CA 1.463 24 residues pruned to eliminate duplicates Z: 16 36.244 2.038 0.916 0.936 1.000 0.933 CA 1.668 16 residues pruned to eliminate duplicates Z: 8 6.954 1.823 -0.106 0.842 1.000 0.857 CA 1.201 8 residues pruned to eliminate duplicates Z: 32 45.764 2.098 0.824 0.905 1.000 0.742 CA 1.530 32 residues pruned to eliminate duplicates Z: 21 31.479 1.940 1.036 0.877 0.900 0.800 CB 1.438 21 residues pruned to eliminate duplicates Z: 29 40.336 2.209 0.624 0.902 0.929 0.857 CB 1.632 29 residues pruned to eliminate duplicates Z: 21 33.189 1.965 0.954 0.891 0.950 0.900 CB 1.462 22 residues pruned to eliminate duplicates Z: 24 31.517 2.091 0.549 0.914 0.957 0.826 CA 1.500 24 residues pruned to eliminate duplicates Z: 13 11.682 1.537 0.610 0.846 1.000 0.917 CB 1.012 12 residues pruned to eliminate duplicates Z: 14 26.644 2.036 0.911 0.910 1.000 0.769 CB 1.347 13 residues pruned to eliminate duplicates Z: 25 33.873 2.091 0.509 0.936 1.000 0.875 CB 1.526 25 residues pruned to eliminate duplicates Z: 17 26.742 2.002 0.859 0.912 1.000 0.688 CB 1.272 18 residues pruned to eliminate duplicates Z: 25 40.357 2.117 0.896 0.929 1.000 0.708 CB 1.437 25 residues pruned to eliminate duplicates Z: 31 43.629 2.147 0.811 0.905 0.967 0.800 CB 1.509 31 residues pruned to eliminate duplicates Z: 23 31.927 1.884 0.927 0.881 0.955 0.727 CB 1.423 23 residues pruned to eliminate duplicates Z: 25 39.160 2.061 0.838 0.906 1.000 0.750 CB 1.500 25 residues pruned to eliminate duplicates Z: 26 35.746 2.021 0.706 0.927 1.000 0.880 CB 1.453 26 residues pruned to eliminate duplicates Z: 16 35.548 1.966 1.279 0.931 1.000 0.733 CB 1.431 16 residues pruned to eliminate duplicates Z: 21 32.037 1.937 1.029 0.880 0.950 0.700 CB 1.390 21 residues pruned to eliminate duplicates Z: 17 24.962 1.997 0.616 0.917 1.000 0.875 CB 1.365 17 residues pruned to eliminate duplicates Z: 29 52.608 2.230 1.150 0.944 0.929 0.571 CB 1.547 29 residues pruned to eliminate duplicates Z: 24 33.791 2.108 0.594 0.912 1.000 0.783 CA 1.485 25 residues pruned to eliminate duplicates Z: 26 35.523 2.011 0.830 0.904 1.000 0.760 CB 1.375 24 residues pruned to eliminate duplicates Z: 29 50.214 2.210 1.132 0.934 0.929 0.464 CB 1.512 29 residues pruned to eliminate duplicates Z: 32 47.524 2.104 0.974 0.924 0.968 0.419 CB 1.491 32 residues pruned to eliminate duplicates Z: 24 40.610 2.190 0.980 0.921 0.957 0.522 CB 1.437 24 residues pruned to eliminate duplicates Z: 7 11.429 1.688 0.573 0.826 1.000 0.833 CB 1.325 Z: 25 20.680 1.998 0.120 0.912 1.000 0.917 CA 1.335 25 residues pruned to eliminate duplicates Z: 24 40.304 2.089 1.210 0.956 0.957 0.696 CB 1.307 25 residues pruned to eliminate duplicates Z: 13 26.233 1.994 0.763 0.926 1.000 0.833 CB 1.510 13 residues pruned to eliminate duplicates Z: 11 14.203 1.889 0.535 0.907 0.900 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 22 35.954 1.938 0.981 0.905 1.000 0.905 CA 1.455 22 residues pruned to eliminate duplicates Z: 12 19.651 1.884 0.596 0.916 1.000 0.727 CA 1.391 12 residues pruned to eliminate duplicates Z: 26 41.395 2.040 1.009 0.930 1.000 0.800 CB 1.413 26 residues pruned to eliminate duplicates Z: 12 21.378 1.967 0.601 0.917 1.000 0.909 CB 1.444 12 residues pruned to eliminate duplicates Z: 25 41.737 2.115 0.974 0.945 1.000 0.625 CB 1.412 25 residues pruned to eliminate duplicates Z: 30 47.004 2.199 0.957 0.927 0.931 0.483 CB 1.527 30 residues pruned to eliminate duplicates Z: 14 21.680 2.027 0.614 0.827 1.000 0.769 CB 1.385 14 residues pruned to eliminate duplicates Z: 16 31.258 1.997 0.880 0.912 1.000 0.800 CB 1.523 16 residues pruned to eliminate duplicates Z: 23 30.145 1.959 0.889 0.827 0.909 0.727 CB 1.440 23 residues pruned to eliminate duplicates Z: 21 32.295 1.981 0.767 0.892 1.000 0.850 CA 1.482 21 residues pruned to eliminate duplicates Z: 9 8.295 1.498 0.353 0.879 0.875 0.750 N 1.199 9 residues pruned to eliminate duplicates Z: 12 17.089 1.924 0.559 0.873 0.909 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 22 28.206 1.883 0.985 0.917 0.905 0.571 CB 1.284 22 residues pruned to eliminate duplicates Z: 25 42.881 2.118 1.113 0.938 1.000 0.417 CB 1.360 25 residues pruned to eliminate duplicates Z: 8 10.980 1.892 0.546 0.905 1.000 0.714 CB 1.010 Z: 9 9.959 1.511 0.495 0.863 1.000 0.875 N 1.143 9 residues pruned to eliminate duplicates Z: 68 38.624 1.996 0.535 0.713 0.970 0.687 CB 1.309 56 residues pruned to eliminate duplicates Z: 15 33.975 2.054 0.904 0.937 1.000 1.000 CB 1.616 15 residues pruned to eliminate duplicates Z: 47 32.509 1.997 0.562 0.663 0.978 0.609 CB 1.350 49 residues pruned to eliminate duplicates Z: 29 45.905 2.207 0.868 0.927 1.000 0.571 CB 1.475 29 residues pruned to eliminate duplicates Z: 22 14.607 1.926 0.336 0.523 0.905 0.667 CB 1.339 23 residues pruned to eliminate duplicates Z: 20 28.349 1.996 0.708 0.949 0.947 0.895 CB 1.390 20 residues pruned to eliminate duplicates Z: 22 33.959 1.932 0.921 0.888 1.000 0.810 CA 1.438 22 residues pruned to eliminate duplicates Z: 25 25.547 2.087 0.300 0.927 1.000 0.833 CA 1.347 25 residues pruned to eliminate duplicates Z: 16 35.369 1.983 0.982 0.928 1.000 0.800 CB 1.628 16 residues pruned to eliminate duplicates Z: 9 9.526 1.718 0.296 0.872 1.000 0.750 CB 1.103 8 residues pruned to eliminate duplicates Z: 9 11.102 1.760 0.596 0.891 1.000 0.500 CB 1.005 8 residues pruned to eliminate duplicates Z: 68 36.742 1.987 0.497 0.715 0.940 0.642 CB 1.321 68 residues pruned to eliminate duplicates Z: 26 16.452 1.899 0.531 0.656 0.920 0.640 CB 1.064 20 residues pruned to eliminate duplicates Z: 32 45.667 2.119 0.910 0.889 0.968 0.581 CB 1.507 32 residues pruned to eliminate duplicates Z: 15 20.496 1.939 0.903 0.897 0.857 0.643 CB 1.239 15 residues pruned to eliminate duplicates Z: 25 21.800 1.999 0.233 0.942 1.000 0.958 CA 1.253 25 residues pruned to eliminate duplicates Z: 9 8.595 1.400 0.272 0.881 1.000 0.875 O 1.236 7 residues pruned to eliminate duplicates Z: 17 13.288 1.936 0.250 0.571 1.000 0.562 CB 1.281 17 residues pruned to eliminate duplicates Z: 22 28.872 1.874 0.985 0.864 0.905 0.619 CB 1.373 21 residues pruned to eliminate duplicates Z: 15 35.516 2.062 1.057 0.887 1.000 0.571 CB 1.613 15 residues pruned to eliminate duplicates Z: 29 28.090 2.022 0.819 0.756 0.857 0.679 CB 1.340 29 residues pruned to eliminate duplicates Z: 17 21.590 1.922 0.660 0.875 1.000 0.625 CB 1.230 17 residues pruned to eliminate duplicates Z: 22 19.061 1.932 0.498 0.757 0.905 0.667 CB 1.264 22 residues pruned to eliminate duplicates Z: 21 39.043 1.925 1.212 0.954 1.000 0.400 CB 1.411 21 residues pruned to eliminate duplicates Z: 99 62.019 2.066 0.760 0.757 0.969 0.704 CB 1.414 92 residues pruned to eliminate duplicates Z: 40 30.354 1.991 0.489 0.685 1.000 0.718 CB 1.384 40 residues pruned to eliminate duplicates Z: 21 32.488 1.921 1.009 0.920 1.000 0.450 CB 1.325 21 residues pruned to eliminate duplicates Z: 9 8.209 1.718 0.160 0.869 1.000 0.625 CB 1.064 9 residues pruned to eliminate duplicates Z: 128 66.436 2.035 0.813 0.739 0.961 0.598 CB 1.343 131 residues pruned to eliminate duplicates Z: 15 28.249 2.002 0.647 0.916 1.000 1.000 CA 1.618 15 residues pruned to eliminate duplicates Z: 18 10.076 1.751 0.300 0.482 0.941 0.529 CA 1.162 18 residues pruned to eliminate duplicates Z: 21 26.480 1.916 0.766 0.878 0.900 0.900 CB 1.412 21 residues pruned to eliminate duplicates Z: 10 10.307 1.728 0.374 0.871 0.889 0.778 CB 1.188 13 residues pruned to eliminate duplicates Z: 22 32.918 1.875 1.121 0.864 0.952 0.571 CB 1.391 22 residues pruned to eliminate duplicates Z: 6 4.592 1.444 0.805 0.821 0.800 0.800 CB 0.745 5 residues pruned to eliminate duplicates Z: 13 24.743 2.084 0.717 0.912 1.000 0.750 CB 1.413 13 residues pruned to eliminate duplicates 6 1.659 1.355 0.249 0.237 0.600 0.200 N 0.992 ? Z: 7 9.707 1.854 0.380 0.867 1.000 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 24 33.919 1.933 0.936 0.870 0.913 0.696 CA 1.510 24 residues pruned to eliminate duplicates Z: 11 14.920 1.761 0.609 0.822 1.000 0.800 CA 1.260 11 residues pruned to eliminate duplicates Z: 26 39.756 2.062 0.842 0.906 1.000 0.840 CA 1.489 26 residues pruned to eliminate duplicates Z: 25 39.644 2.080 1.018 0.940 1.000 0.458 CB 1.339 25 residues pruned to eliminate duplicates Z: 40 39.460 2.055 1.053 0.760 0.897 0.359 CB 1.325 40 residues pruned to eliminate duplicates Z: 6 4.817 1.546 0.542 0.679 0.600 0.600 N 1.277 6 residues pruned to eliminate duplicates Z: 13 18.531 1.995 0.552 0.842 1.000 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 16 35.760 2.062 0.972 0.937 1.000 0.933 CB 1.580 16 residues pruned to eliminate duplicates Z: 22 45.645 2.212 1.054 0.929 0.952 0.571 CB 1.611 22 residues pruned to eliminate duplicates Z: 9 12.992 1.654 0.484 0.916 1.000 0.875 N 1.322 8 residues pruned to eliminate duplicates Z: 23 19.569 1.844 0.293 0.873 0.955 0.818 CA 1.336 23 residues pruned to eliminate duplicates Z: 28 22.567 1.990 0.419 0.739 0.963 0.815 CA 1.288 28 residues pruned to eliminate duplicates Z: 63 44.556 2.018 0.824 0.709 0.984 0.516 CB 1.292 67 residues pruned to eliminate duplicates Z: 45 40.076 2.084 0.608 0.778 0.955 0.773 CB 1.478 45 residues pruned to eliminate duplicates Z: 18 34.672 2.109 0.850 0.868 1.000 0.706 CA 1.575 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.815 1.422 0.615 0.454 0.800 0.600 CA 1.229 6 residues pruned to eliminate duplicates Z: 11 5.594 1.520 0.542 0.368 0.800 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 4.895 1.396 0.551 0.633 0.833 0.667 O 0.977 7 residues pruned to eliminate duplicates Z: 23 22.212 1.916 0.732 0.661 0.909 0.727 CA 1.352 9 residues pruned to eliminate duplicates Z: 21 37.250 1.977 1.094 0.911 1.000 0.900 CB 1.426 21 residues pruned to eliminate duplicates Z: 22 35.346 1.927 1.063 0.895 1.000 0.714 CB 1.390 22 residues pruned to eliminate duplicates Z: 20 21.881 2.015 0.531 0.683 0.947 0.737 CA 1.452 19 residues pruned to eliminate duplicates Z: 21 35.631 1.965 1.131 0.935 0.950 0.850 CB 1.396 21 residues pruned to eliminate duplicates Z: 20 17.563 1.960 0.367 0.680 0.947 0.842 CA 1.346 20 residues pruned to eliminate duplicates Z: 21 15.153 1.882 0.314 0.675 0.950 0.850 CA 1.227 21 residues pruned to eliminate duplicates Z: 20 21.416 1.956 0.467 0.801 0.947 0.789 CA 1.389 16 residues pruned to eliminate duplicates Z: 20 28.178 1.990 0.565 0.872 1.000 0.895 CA 1.513 19 residues pruned to eliminate duplicates Z: 19 22.997 1.923 0.662 0.813 0.889 0.778 CA 1.453 19 residues pruned to eliminate duplicates Z: 20 24.164 1.970 0.616 0.782 0.947 0.842 CA 1.435 20 residues pruned to eliminate duplicates Z: 21 20.630 1.938 0.435 0.727 0.900 0.800 CA 1.502 21 residues pruned to eliminate duplicates Z: 20 23.661 2.017 0.574 0.707 0.947 0.842 CA 1.495 15 residues pruned to eliminate duplicates Z: 22 25.072 1.878 0.666 0.890 0.952 0.762 CA 1.321 22 residues pruned to eliminate duplicates Z: 21 21.028 1.981 0.509 0.704 0.900 0.750 CA 1.451 18 residues pruned to eliminate duplicates Z: 20 32.238 2.003 0.882 0.917 0.947 0.737 CB 1.461 20 residues pruned to eliminate duplicates Z: 45 38.079 2.060 0.527 0.783 0.955 0.750 CB 1.490 45 residues pruned to eliminate duplicates Z: 105 62.068 2.074 0.673 0.751 0.971 0.740 CB 1.445 104 residues pruned to eliminate duplicates Z: 9 11.263 1.833 0.575 0.885 1.000 0.500 CB 0.997 9 residues pruned to eliminate duplicates Z: 27 27.712 2.024 0.609 0.711 0.962 0.769 CB 1.432 27 residues pruned to eliminate duplicates Z: 107 57.984 2.062 0.667 0.737 0.953 0.689 CB 1.390 107 residues pruned to eliminate duplicates Z: 43 42.153 2.064 0.742 0.745 0.976 0.738 CB 1.489 43 residues pruned to eliminate duplicates Z: 58 40.905 2.032 0.569 0.717 0.930 0.632 CB 1.502 58 residues pruned to eliminate duplicates Z: 107 56.490 2.051 0.627 0.725 0.953 0.679 CB 1.408 107 residues pruned to eliminate duplicates Z: 40 43.729 2.132 0.716 0.828 0.974 0.821 CB 1.480 40 residues pruned to eliminate duplicates Z: 65 49.026 2.022 0.789 0.736 0.938 0.734 CB 1.462 65 residues pruned to eliminate duplicates Z: 43 40.396 2.094 0.663 0.780 0.976 0.786 CB 1.433 43 residues pruned to eliminate duplicates Z: 39 43.435 2.151 0.697 0.845 0.947 0.763 CB 1.515 39 residues pruned to eliminate duplicates Z: 105 59.228 2.060 0.754 0.717 0.933 0.663 CB 1.417 105 residues pruned to eliminate duplicates Z: 107 58.963 2.049 0.658 0.728 0.962 0.689 CB 1.427 107 residues pruned to eliminate duplicates Z: 44 39.835 2.050 0.836 0.715 0.953 0.651 CB 1.394 44 residues pruned to eliminate duplicates Z: 103 59.477 2.060 0.729 0.736 0.941 0.686 CB 1.421 103 residues pruned to eliminate duplicates Z: 40 39.785 2.119 0.722 0.798 0.923 0.615 CB 1.457 40 residues pruned to eliminate duplicates Z: 69 51.935 2.038 0.782 0.790 0.941 0.721 CB 1.428 69 residues pruned to eliminate duplicates Z: 107 60.823 2.061 0.735 0.724 0.962 0.660 CB 1.403 107 residues pruned to eliminate duplicates Z: 41 41.529 2.110 0.941 0.770 0.900 0.625 CB 1.403 41 residues pruned to eliminate duplicates Z: 105 56.325 2.034 0.780 0.697 0.913 0.577 CB 1.395 105 residues pruned to eliminate duplicates Z: 60 51.456 2.068 0.913 0.773 0.932 0.492 CB 1.426 60 residues pruned to eliminate duplicates Z: 84 52.504 2.049 0.616 0.759 0.940 0.723 CB 1.470 84 residues pruned to eliminate duplicates Z: 105 59.331 2.070 0.637 0.756 0.962 0.673 CB 1.420 105 residues pruned to eliminate duplicates Z: 88 55.630 2.056 0.732 0.732 0.966 0.655 CB 1.409 86 residues pruned to eliminate duplicates Z: 30 49.981 2.211 0.972 0.925 0.966 0.483 CB 1.547 30 residues pruned to eliminate duplicates Z: 41 43.055 2.090 0.887 0.763 0.950 0.550 CB 1.439 41 residues pruned to eliminate duplicates Z: 42 45.482 2.116 0.869 0.800 0.976 0.561 CB 1.416 42 residues pruned to eliminate duplicates Z: 40 41.359 2.109 0.875 0.781 0.949 0.641 CB 1.377 40 residues pruned to eliminate duplicates Z: 94 63.497 2.065 0.769 0.773 0.968 0.613 CB 1.463 94 residues pruned to eliminate duplicates Z: 101 61.766 2.079 0.756 0.760 0.960 0.720 CB 1.399 105 residues pruned to eliminate duplicates Z: 28 51.379 2.251 1.013 0.944 0.963 0.519 CB 1.569 28 residues pruned to eliminate duplicates Z: 107 58.269 2.054 0.726 0.729 0.953 0.594 CB 1.363 107 residues pruned to eliminate duplicates Z: 107 62.957 2.062 0.811 0.742 0.934 0.679 CB 1.412 107 residues pruned to eliminate duplicates Z: 119 61.674 2.071 0.746 0.756 0.932 0.678 CB 1.341 119 residues pruned to eliminate duplicates Z: 69 39.250 2.029 0.653 0.651 0.882 0.647 CB 1.397 69 residues pruned to eliminate duplicates Z: 106 62.431 2.065 0.765 0.735 0.952 0.629 CB 1.422 103 residues pruned to eliminate duplicates Z: 30 50.255 2.146 1.015 0.919 0.966 0.517 CB 1.576 30 residues pruned to eliminate duplicates Z: 147 65.216 2.000 0.723 0.722 0.938 0.678 CB 1.366 163 residues pruned to eliminate duplicates Z: 47 56.353 2.120 0.917 0.880 0.957 0.696 CB 1.549 47 residues pruned to eliminate duplicates Z: 69 50.088 2.029 0.712 0.788 0.956 0.647 CB 1.419 71 residues pruned to eliminate duplicates Z: 38 56.061 2.152 1.060 0.886 0.973 0.703 CB 1.542 38 residues pruned to eliminate duplicates Z: 62 39.842 2.025 0.700 0.686 0.918 0.738 CB 1.360 62 residues pruned to eliminate duplicates Z: 17 31.560 2.050 0.858 0.876 0.938 0.750 CB 1.606 17 residues pruned to eliminate duplicates Z: 88 56.595 2.076 0.696 0.754 0.954 0.655 CB 1.440 88 residues pruned to eliminate duplicates Z: 64 45.183 2.060 0.711 0.738 0.937 0.698 CB 1.392 64 residues pruned to eliminate duplicates Z: 60 52.828 2.079 0.834 0.783 0.949 0.712 CB 1.481 60 residues pruned to eliminate duplicates Z: 116 58.504 2.019 0.676 0.746 0.957 0.643 CB 1.353 116 residues pruned to eliminate duplicates Z: 17 35.526 2.006 1.001 0.937 1.000 0.750 CA 1.540 17 residues pruned to eliminate duplicates Z: 55 41.690 2.006 0.713 0.738 0.944 0.722 CB 1.412 55 residues pruned to eliminate duplicates Z: 104 61.962 2.082 0.813 0.751 0.922 0.680 CB 1.403 104 residues pruned to eliminate duplicates Z: 129 61.536 2.027 0.684 0.738 0.945 0.586 CB 1.362 129 residues pruned to eliminate duplicates Z: 105 64.895 2.075 0.735 0.759 0.981 0.683 CB 1.432 105 residues pruned to eliminate duplicates Z: 121 65.080 2.058 0.737 0.743 0.975 0.675 CB 1.372 121 residues pruned to eliminate duplicates Z: 108 61.180 2.054 0.764 0.722 0.944 0.598 CB 1.415 108 residues pruned to eliminate duplicates Z: 104 52.067 2.027 0.673 0.693 0.942 0.583 CB 1.347 104 residues pruned to eliminate duplicates Z: 46 32.643 2.035 0.524 0.688 0.978 0.711 CB 1.351 46 residues pruned to eliminate duplicates Z: 86 53.840 2.086 0.727 0.720 0.918 0.612 CB 1.448 86 residues pruned to eliminate duplicates Z: 46 31.444 2.041 0.556 0.684 0.911 0.756 CB 1.368 46 residues pruned to eliminate duplicates Z: 47 30.122 2.014 0.471 0.680 0.935 0.739 CB 1.359 47 residues pruned to eliminate duplicates Z: 46 35.579 2.039 0.548 0.709 0.978 0.756 CB 1.421 46 residues pruned to eliminate duplicates Z: 105 60.300 2.074 0.701 0.749 0.952 0.596 CB 1.410 105 residues pruned to eliminate duplicates Z: 105 62.383 2.078 0.798 0.743 0.942 0.538 CB 1.398 105 residues pruned to eliminate duplicates Z: 96 56.805 2.054 0.647 0.747 0.968 0.632 CB 1.427 96 residues pruned to eliminate duplicates Z: 69 43.051 2.038 0.579 0.699 0.941 0.706 CB 1.438 69 residues pruned to eliminate duplicates Z: 46 31.289 2.033 0.448 0.684 0.978 0.644 CB 1.369 46 residues pruned to eliminate duplicates Z: 47 31.370 1.986 0.503 0.680 0.957 0.717 CB 1.374 47 residues pruned to eliminate duplicates Z: 46 31.706 2.027 0.508 0.695 0.933 0.733 CB 1.386 46 residues pruned to eliminate duplicates Z: 86 56.883 2.093 0.739 0.731 0.953 0.612 CB 1.445 86 residues pruned to eliminate duplicates Z: 46 34.584 2.041 0.558 0.699 1.000 0.667 CB 1.352 46 residues pruned to eliminate duplicates Z: 47 31.484 2.032 0.518 0.672 0.935 0.630 CB 1.373 47 residues pruned to eliminate duplicates Z: 107 57.639 2.055 0.704 0.739 0.934 0.632 CB 1.382 107 residues pruned to eliminate duplicates Z: 65 44.426 2.038 0.685 0.697 0.969 0.656 CB 1.395 65 residues pruned to eliminate duplicates Z: 47 33.634 2.008 0.567 0.683 1.000 0.696 CB 1.332 47 residues pruned to eliminate duplicates Z: 69 38.721 1.973 0.569 0.697 0.956 0.676 CB 1.326 69 residues pruned to eliminate duplicates Z: 68 39.197 2.000 0.621 0.708 0.925 0.597 CB 1.321 68 residues pruned to eliminate duplicates Z: 124 59.897 2.016 0.767 0.721 0.959 0.561 CB 1.295 124 residues pruned to eliminate duplicates Z: 126 66.479 2.054 0.788 0.750 0.952 0.592 CB 1.361 126 residues pruned to eliminate duplicates Z: 117 62.526 2.023 0.778 0.735 0.966 0.569 CB 1.353 116 residues pruned to eliminate duplicates Z: 25 38.478 2.121 0.761 0.931 1.000 0.708 CB 1.469 25 residues pruned to eliminate duplicates Z: 41 33.296 2.016 0.807 0.650 0.950 0.575 CB 1.322 41 residues pruned to eliminate duplicates Z: 92 47.392 2.010 0.652 0.689 0.945 0.560 CB 1.331 92 residues pruned to eliminate duplicates Z: 44 39.816 2.032 0.751 0.737 0.977 0.558 CB 1.412 44 residues pruned to eliminate duplicates Z: 45 34.528 2.047 0.692 0.693 0.932 0.523 CB 1.352 45 residues pruned to eliminate duplicates Z: 69 38.226 1.979 0.654 0.673 0.926 0.574 CB 1.303 69 residues pruned to eliminate duplicates Z: 46 36.519 2.018 0.818 0.689 0.956 0.489 CB 1.306 46 residues pruned to eliminate duplicates Z: 72 44.909 2.038 0.822 0.673 0.901 0.535 CB 1.358 72 residues pruned to eliminate duplicates Z: 46 36.268 2.017 0.773 0.686 0.978 0.556 CB 1.303 46 residues pruned to eliminate duplicates Z: 65 43.304 2.019 0.742 0.713 0.953 0.703 CB 1.331 65 residues pruned to eliminate duplicates Z: 46 35.465 2.029 0.775 0.692 0.933 0.578 CB 1.320 46 residues pruned to eliminate duplicates Z: 26 32.033 2.012 1.126 0.688 0.920 0.480 CB 1.371 26 residues pruned to eliminate duplicates Z: 47 33.827 2.019 0.734 0.675 0.935 0.565 CB 1.297 47 residues pruned to eliminate duplicates Z: 46 37.511 2.027 0.797 0.697 0.956 0.444 CB 1.342 46 residues pruned to eliminate duplicates Z: 45 38.007 2.060 0.766 0.696 0.977 0.545 CB 1.348 45 residues pruned to eliminate duplicates Z: 71 44.696 2.034 0.779 0.669 0.900 0.557 CB 1.404 71 residues pruned to eliminate duplicates Z: 69 40.863 1.968 0.681 0.713 0.971 0.588 CB 1.272 69 residues pruned to eliminate duplicates Z: 46 37.530 2.050 0.828 0.695 0.933 0.578 CB 1.338 46 residues pruned to eliminate duplicates Z: 46 35.861 2.045 0.738 0.679 0.956 0.533 CB 1.335 46 residues pruned to eliminate duplicates Z: 68 39.939 1.987 0.696 0.699 0.940 0.507 CB 1.285 68 residues pruned to eliminate duplicates Z: 32 19.853 1.864 0.600 0.630 0.968 0.548 CB 1.094 32 residues pruned to eliminate duplicates Z: 130 59.852 2.005 0.809 0.718 0.946 0.519 CB 1.262 130 residues pruned to eliminate duplicates Z: 110 60.509 2.048 0.782 0.750 0.936 0.651 CB 1.358 110 residues pruned to eliminate duplicates Z: 61 38.701 1.978 0.822 0.688 0.867 0.533 CB 1.346 61 residues pruned to eliminate duplicates Z: 69 42.574 1.981 0.766 0.690 0.985 0.529 CB 1.259 69 residues pruned to eliminate duplicates Z: 128 64.082 2.046 0.759 0.739 0.961 0.583 CB 1.327 128 residues pruned to eliminate duplicates Z: 22 20.009 1.901 0.602 0.732 0.952 0.667 CB 1.222 22 residues pruned to eliminate duplicates Z: 26 17.364 1.769 0.702 0.642 0.920 0.560 CB 1.098 26 residues pruned to eliminate duplicates Z: 17 20.835 2.029 0.725 0.733 0.938 0.625 CB 1.288 17 residues pruned to eliminate duplicates Z: 61 40.689 2.036 0.729 0.693 0.967 0.583 CB 1.294 61 residues pruned to eliminate duplicates Z: 23 17.029 1.889 0.400 0.700 0.909 0.727 CB 1.258 23 residues pruned to eliminate duplicates Z: 24 16.633 1.839 0.361 0.711 0.957 0.478 CB 1.197 24 residues pruned to eliminate duplicates Z: 22 21.552 1.922 0.572 0.784 0.952 0.571 CB 1.273 22 residues pruned to eliminate duplicates Z: 20 20.632 1.963 0.450 0.797 1.000 0.684 CB 1.282 20 residues pruned to eliminate duplicates Z: 13 15.303 1.966 0.682 0.737 0.833 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 14 19.710 1.885 0.553 0.829 1.000 0.769 CA 1.405 14 residues pruned to eliminate duplicates Z: 16 22.911 1.930 0.719 0.870 1.000 0.867 CB 1.302 16 residues pruned to eliminate duplicates Z: 15 23.009 1.874 0.822 0.794 1.000 0.643 CB 1.392 15 residues pruned to eliminate duplicates Z: 16 19.413 1.817 0.755 0.729 0.867 0.467 CB 1.475 16 residues pruned to eliminate duplicates Z: 17 15.295 1.924 0.679 0.619 0.812 0.500 CB 1.301 17 residues pruned to eliminate duplicates Z: 13 23.689 1.970 0.772 0.806 1.000 0.583 CB 1.500 13 residues pruned to eliminate duplicates Z: 15 18.527 1.841 0.733 0.709 0.929 0.429 CB 1.383 15 residues pruned to eliminate duplicates Z: 16 16.545 1.901 0.717 0.618 0.867 0.467 CB 1.350 16 residues pruned to eliminate duplicates Z: 16 20.133 1.925 0.822 0.622 0.867 0.667 CB 1.524 16 residues pruned to eliminate duplicates Z: 14 20.200 1.954 0.804 0.935 0.923 0.462 CB 1.200 14 residues pruned to eliminate duplicates Z: 17 23.424 1.966 0.796 0.800 1.000 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 20 18.634 1.844 0.887 0.695 0.842 0.474 CB 1.221 20 residues pruned to eliminate duplicates Z: 17 23.359 1.941 0.815 0.805 1.000 0.688 CB 1.270 17 residues pruned to eliminate duplicates Z: 18 23.881 1.866 0.877 0.805 1.000 0.588 CB 1.267 18 residues pruned to eliminate duplicates Z: 10 4.242 1.640 0.364 0.269 0.889 0.444 CB 0.924 10 residues pruned to eliminate duplicates 178 residues left after pruning, divided into chains as follows: A: 17 B: 161 CC for partial structure against native data = 49.24 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.388, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.443, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.524, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.535, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.539, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.541, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.796 for dens.mod. cycle 9 TimeTaking 65.1