null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:27:42 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: ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.ins Phases from ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.phi Native data from ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.hkl Listing output to ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.lst Phases output to ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.phs Poly-Ala trace output to ./2etd-2.3-parrot-noncs/2etd-2.3-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: C 2 2 2 Allowed origin shift code: 5 8224 Reflections read from file ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.phi 8224 Reflections read from file ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.hkl 8224 Unique data, highest resolution = 2.280 Angstroms Anisotropic scaling: intensities multiplied by -0.000059h^2 +0.000033k^2 +0.000184l^2 +0.000000kl +0.000000hl +0.000000hk 445 Reflections with d > 2.480 and 0 in range 2.480 > d > 2.280 added Density sharpening factor set to 0.33 Fourier grid = 128 x 128 x 36 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.783 = 0.297, Contrast = 0.138, Connect. = 0.474 for dens.mod. cycle 1 = 0.300, Contrast = 0.282, Connect. = 0.512 for dens.mod. cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.602 for dens.mod. cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.483, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.499, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.506, Connect. = 0.678 for dens.mod. cycle 7 = 0.300, Contrast = 0.516, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.520, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 822 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 22.506 1.685 0.840 0.894 0.958 0.667 CA 1.110 B: 24 21.168 1.664 0.557 0.908 1.000 0.696 CB 1.210 C: 15 18.872 1.801 0.586 0.869 1.000 0.714 CB 1.289 15 residues pruned to eliminate duplicates D: 23 20.791 1.710 0.720 0.905 1.000 0.682 CB 1.073 20 residues pruned to eliminate duplicates E: 27 19.715 1.686 0.651 0.847 0.923 0.577 CB 1.117 22 residues pruned to eliminate duplicates F: 6 2.491 1.695 -0.324 0.476 1.000 0.800 CB 0.996 G: 32 24.052 1.682 0.798 0.884 0.935 0.613 CB 1.103 33 residues pruned to eliminate duplicates H: 18 17.737 1.773 0.454 0.862 1.000 0.765 CB 1.225 18 residues pruned to eliminate duplicates I: 13 15.274 1.699 0.935 0.895 1.000 0.833 CB 0.961 J: 25 20.199 1.666 0.690 0.901 1.000 0.750 CB 1.045 K: 18 11.601 1.479 0.588 0.865 0.882 0.471 CA 0.995 14 residues pruned to eliminate duplicates L: 14 13.567 1.670 0.691 0.783 0.923 0.692 CB 1.125 13 residues pruned to eliminate duplicates M: 16 9.826 1.525 0.265 0.711 0.933 0.800 CA 1.164 16 residues pruned to eliminate duplicates N: 25 20.087 1.657 0.859 0.888 0.958 0.708 CB 1.000 24 residues pruned to eliminate duplicates O: 27 22.675 1.643 0.814 0.855 1.000 0.654 CB 1.101 29 residues pruned to eliminate duplicates P: 25 21.583 1.656 0.783 0.889 1.000 0.792 CB 1.074 26 residues pruned to eliminate duplicates Q: 15 16.635 1.771 0.604 0.856 0.929 0.786 CB 1.243 15 residues pruned to eliminate duplicates R: 23 13.102 1.702 0.444 0.857 0.955 0.727 CA 0.877 13 residues pruned to eliminate duplicates S: 9 13.050 1.681 0.934 0.833 0.875 0.625 C 1.217 9 residues pruned to eliminate duplicates T: 18 12.465 1.677 0.427 0.808 0.882 0.471 CB 1.095 18 residues pruned to eliminate duplicates U: 13 14.724 1.731 0.680 0.870 1.000 0.750 CB 1.067 13 residues pruned to eliminate duplicates V: 18 18.647 1.795 0.600 0.928 1.000 0.706 CB 1.102 18 residues pruned to eliminate duplicates W: 17 19.175 1.759 0.808 0.874 1.000 0.750 CA 1.097 17 residues pruned to eliminate duplicates X: 17 17.658 1.787 0.539 0.877 0.938 0.688 CB 1.244 17 residues pruned to eliminate duplicates Y: 24 22.057 1.741 0.813 0.874 0.913 0.565 CB 1.161 24 residues pruned to eliminate duplicates Z: 6 2.972 1.528 0.485 0.408 0.600 0.400 CB 1.075 Z: 16 14.546 1.542 0.767 0.914 1.000 0.733 CB 0.974 15 residues pruned to eliminate duplicates Z: 6 3.906 1.526 0.243 0.497 0.800 0.800 CA 1.155 Z: 17 16.754 1.723 1.055 0.909 1.000 0.625 CB 0.840 17 residues pruned to eliminate duplicates Z: 21 16.414 1.585 0.818 0.888 1.000 0.550 CA 0.918 21 residues pruned to eliminate duplicates Z: 13 15.081 1.604 1.046 0.875 0.917 0.583 CA 1.053 11 residues pruned to eliminate duplicates Z: 20 12.422 1.533 0.232 0.855 0.947 0.684 CA 1.175 19 residues pruned to eliminate duplicates Z: 10 10.061 1.594 0.639 0.690 0.889 0.667 N 1.214 10 residues pruned to eliminate duplicates Z: 14 11.305 1.679 0.533 0.857 0.923 0.923 CA 0.973 14 residues pruned to eliminate duplicates Z: 19 19.017 1.770 0.726 0.852 0.889 0.556 CB 1.221 19 residues pruned to eliminate duplicates Z: 7 4.877 1.568 0.344 0.617 1.000 0.333 CB 0.846 Z: 24 20.087 1.671 0.660 0.893 0.957 0.870 CB 1.134 24 residues pruned to eliminate duplicates Z: 10 9.647 1.640 0.883 0.864 0.778 0.556 CA 0.981 10 residues pruned to eliminate duplicates Z: 14 9.555 1.642 0.441 0.879 0.923 0.692 CB 0.880 14 residues pruned to eliminate duplicates Z: 20 17.823 1.644 0.644 0.774 1.000 0.526 CB 1.188 20 residues pruned to eliminate duplicates Z: 21 13.989 1.708 0.560 0.863 0.900 0.550 CB 0.957 21 residues pruned to eliminate duplicates Z: 9 11.455 1.556 0.540 0.889 1.000 0.875 CA 1.216 8 residues pruned to eliminate duplicates Z: 11 13.156 1.552 1.227 0.863 0.800 0.800 C 1.103 11 residues pruned to eliminate duplicates Z: 23 23.466 1.748 0.754 0.900 1.000 0.909 CA 1.166 23 residues pruned to eliminate duplicates Z: 11 5.226 1.360 0.597 0.410 0.900 0.400 CB 0.929 Z: 8 4.576 1.506 0.669 0.812 0.857 0.571 CB 0.612 8 residues pruned to eliminate duplicates Z: 16 12.841 1.590 0.511 0.847 1.000 0.800 CA 1.025 16 residues pruned to eliminate duplicates Z: 18 10.604 1.565 0.703 0.490 0.824 0.529 CB 1.183 17 residues pruned to eliminate duplicates Z: 21 15.694 1.707 0.445 0.889 0.950 0.700 CB 1.079 21 residues pruned to eliminate duplicates Z: 25 23.232 1.695 0.539 0.900 1.000 0.958 CB 1.299 25 residues pruned to eliminate duplicates Z: 35 23.065 1.673 0.750 0.899 1.000 0.618 CA 0.965 35 residues pruned to eliminate duplicates Z: 12 9.561 1.843 0.335 0.450 0.909 0.636 CB 1.357 12 residues pruned to eliminate duplicates Z: 8 5.024 1.606 0.470 0.769 1.000 0.714 CB 0.634 8 residues pruned to eliminate duplicates Z: 11 5.663 1.530 0.257 0.863 1.000 0.800 CB 0.684 11 residues pruned to eliminate duplicates Z: 6 5.345 1.560 0.500 0.810 0.800 0.600 CA 0.975 6 residues pruned to eliminate duplicates Z: 8 3.870 1.519 0.386 0.733 0.857 0.429 CB 0.657 8 residues pruned to eliminate duplicates Z: 10 8.302 1.573 0.928 0.781 1.000 0.667 CB 0.712 10 residues pruned to eliminate duplicates Z: 14 12.156 1.552 0.796 0.825 0.846 0.692 CA 1.079 14 residues pruned to eliminate duplicates Z: 21 12.895 1.614 0.598 0.611 0.850 0.650 CB 1.183 21 residues pruned to eliminate duplicates Z: 8 3.723 1.606 -0.094 0.636 0.714 0.143 CB 1.192 Z: 18 13.920 1.725 0.787 0.826 0.941 0.471 CB 0.878 18 residues pruned to eliminate duplicates Z: 13 10.180 1.446 0.555 0.835 0.917 0.667 CB 1.069 12 residues pruned to eliminate duplicates Z: 15 14.112 1.595 0.723 0.863 1.000 0.857 CB 1.006 15 residues pruned to eliminate duplicates Z: 7 2.088 1.264 -0.048 0.427 0.833 0.500 CB 0.917 Z: 11 3.458 1.401 0.831 0.282 0.700 0.500 CB 0.779 Z: 6 3.221 1.226 0.144 0.687 1.000 0.800 CB 0.865 Z: 33 20.759 1.662 0.412 0.899 0.938 0.844 CB 1.192 33 residues pruned to eliminate duplicates Z: 10 6.996 1.428 0.386 0.849 0.778 0.778 N 1.122 10 residues pruned to eliminate duplicates Z: 6 3.022 1.393 0.708 0.333 1.000 0.400 CB 0.682 Z: 24 17.495 1.649 0.458 0.925 0.957 0.696 CB 1.113 24 residues pruned to eliminate duplicates Z: 15 12.564 1.537 0.926 0.778 0.929 0.571 CB 0.956 15 residues pruned to eliminate duplicates Z: 12 14.570 1.694 0.645 0.894 1.000 0.909 CA 1.132 12 residues pruned to eliminate duplicates Z: 7 2.578 1.332 0.109 0.246 1.000 0.333 CB 0.955 6 1.597 1.142 0.261 0.457 0.600 0.400 O 0.864 ? Z: 7 2.661 1.583 0.410 0.357 0.667 0.500 CB 0.852 7 residues pruned to eliminate duplicates Z: 13 9.542 1.566 0.556 0.587 0.917 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 8 6.152 1.519 0.542 0.342 1.000 0.429 CB 1.179 6 residues pruned to eliminate duplicates Z: 13 4.971 1.457 0.915 0.249 0.667 0.167 O 1.030 13 residues pruned to eliminate duplicates Z: 6 4.082 1.371 0.105 0.605 1.000 1.000 N 1.090 Z: 27 17.794 1.606 0.615 0.882 1.000 0.808 CA 0.973 27 residues pruned to eliminate duplicates Z: 8 3.554 1.624 0.210 0.272 0.714 0.286 CB 1.239 Z: 10 3.614 1.317 0.293 0.487 0.778 0.556 N 0.922 9 residues pruned to eliminate duplicates Z: 11 4.674 1.483 0.888 0.864 1.000 0.800 CB 0.387 11 residues pruned to eliminate duplicates Z: 18 9.071 1.722 0.238 0.610 0.882 0.706 CB 1.054 18 residues pruned to eliminate duplicates 6 1.740 1.419 0.765 0.291 0.400 0.400 CA 0.982 ? Z: 6 4.242 1.459 0.562 0.383 0.800 0.600 O 1.179 Z: 21 15.603 1.605 0.628 0.890 0.950 0.900 CB 1.011 21 residues pruned to eliminate duplicates Z: 13 11.047 1.687 0.990 0.749 0.833 0.667 CB 0.913 13 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 27 B: 37 C: 35 D: 15 CC for partial structure against native data = 42.64 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.373, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.441, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 764 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 37.971 1.931 0.814 0.891 0.973 0.730 CA 1.317 B: 15 22.430 1.948 0.580 0.865 1.000 0.857 CB 1.427 C: 34 31.350 1.926 0.645 0.909 1.000 0.848 CA 1.222 34 residues pruned to eliminate duplicates D: 38 44.920 1.939 1.114 0.893 0.892 0.568 CB 1.450 39 residues pruned to eliminate duplicates E: 15 25.919 1.975 0.610 0.908 1.000 0.857 CA 1.547 13 residues pruned to eliminate duplicates F: 36 42.804 1.988 0.965 0.907 0.971 0.743 CA 1.355 36 residues pruned to eliminate duplicates G: 22 24.393 1.979 0.764 0.888 0.952 0.810 CA 1.154 22 residues pruned to eliminate duplicates H: 26 38.342 2.036 1.059 0.911 0.920 0.640 CB 1.409 26 residues pruned to eliminate duplicates I: 38 51.575 1.971 1.064 0.944 1.000 0.595 CB 1.443 37 residues pruned to eliminate duplicates J: 36 36.123 1.998 0.787 0.937 1.000 0.886 CA 1.191 36 residues pruned to eliminate duplicates K: 34 44.332 1.946 1.078 0.905 0.970 0.576 CB 1.401 35 residues pruned to eliminate duplicates L: 26 26.801 1.960 0.701 0.911 0.880 0.800 CB 1.294 M: 17 22.994 1.934 0.649 0.883 0.938 0.562 CB 1.390 17 residues pruned to eliminate duplicates N: 37 50.388 1.980 1.049 0.919 1.000 0.750 CA 1.459 37 residues pruned to eliminate duplicates O: 39 32.718 1.834 0.727 0.880 0.921 0.632 CB 1.319 39 residues pruned to eliminate duplicates P: 35 41.727 1.963 0.692 0.940 1.000 0.735 CB 1.496 Q: 15 20.808 1.984 0.652 0.885 1.000 0.786 CA 1.225 15 residues pruned to eliminate duplicates R: 32 43.052 1.998 0.923 0.928 1.000 0.839 CB 1.409 32 residues pruned to eliminate duplicates S: 26 29.514 1.973 0.731 0.887 0.960 0.800 CB 1.299 26 residues pruned to eliminate duplicates T: 37 37.465 1.910 0.620 0.911 0.972 0.778 CB 1.471 37 residues pruned to eliminate duplicates U: 36 41.336 1.942 0.849 0.911 1.000 0.714 CB 1.380 35 residues pruned to eliminate duplicates V: 36 42.827 1.924 0.886 0.952 1.000 0.743 CB 1.374 37 residues pruned to eliminate duplicates W: 34 37.993 1.899 0.773 0.894 0.970 0.879 CB 1.453 34 residues pruned to eliminate duplicates X: 33 43.025 1.957 1.182 0.919 0.938 0.531 CB 1.339 33 residues pruned to eliminate duplicates Y: 37 37.593 1.935 0.684 0.934 0.972 0.806 CB 1.379 37 residues pruned to eliminate duplicates Z: 16 22.606 1.913 1.050 0.867 0.867 0.533 CB 1.256 16 residues pruned to eliminate duplicates Z: 36 37.652 1.943 0.735 0.925 1.000 0.771 CB 1.324 36 residues pruned to eliminate duplicates Z: 17 22.032 1.799 0.557 0.904 1.000 0.750 CB 1.400 16 residues pruned to eliminate duplicates Z: 17 25.841 1.925 0.786 0.855 0.938 0.812 CB 1.479 18 residues pruned to eliminate duplicates Z: 26 29.934 1.948 0.885 0.914 0.920 0.760 CB 1.253 26 residues pruned to eliminate duplicates Z: 39 48.703 1.952 1.026 0.942 1.000 0.711 CA 1.386 38 residues pruned to eliminate duplicates Z: 25 29.467 1.947 0.905 0.895 0.958 0.667 CB 1.213 25 residues pruned to eliminate duplicates Z: 36 36.593 1.920 0.690 0.940 0.971 0.629 CB 1.363 36 residues pruned to eliminate duplicates Z: 27 29.647 1.903 0.915 0.905 0.923 0.654 CB 1.230 27 residues pruned to eliminate duplicates Z: 16 22.172 1.983 0.714 0.903 1.000 0.933 CA 1.200 17 residues pruned to eliminate duplicates Z: 22 17.094 1.769 0.834 0.837 0.857 0.333 CB 1.004 21 residues pruned to eliminate duplicates Z: 35 39.299 1.965 0.685 0.935 1.000 0.824 CB 1.419 36 residues pruned to eliminate duplicates Z: 36 38.537 1.951 0.780 0.927 0.971 0.686 CB 1.352 36 residues pruned to eliminate duplicates Z: 34 41.304 1.950 1.022 0.934 0.970 0.606 CB 1.311 33 residues pruned to eliminate duplicates Z: 30 42.227 2.002 1.143 0.924 0.931 0.517 CB 1.378 34 residues pruned to eliminate duplicates Z: 26 31.742 1.978 0.945 0.919 0.920 0.760 CB 1.264 26 residues pruned to eliminate duplicates Z: 20 22.338 1.940 0.462 0.921 1.000 0.895 CB 1.272 20 residues pruned to eliminate duplicates Z: 22 27.486 1.932 0.581 0.937 1.000 0.952 CA 1.366 22 residues pruned to eliminate duplicates Z: 25 26.461 1.937 0.633 0.907 0.917 0.917 CB 1.323 25 residues pruned to eliminate duplicates Z: 36 37.927 1.932 0.751 0.932 0.971 0.743 CB 1.362 35 residues pruned to eliminate duplicates Z: 7 9.815 1.922 0.628 0.830 1.000 0.833 CB 0.963 7 residues pruned to eliminate duplicates Z: 9 10.691 1.705 0.848 0.828 0.875 0.750 CB 1.033 9 residues pruned to eliminate duplicates Z: 37 40.137 1.937 0.758 0.911 0.972 0.806 CB 1.433 37 residues pruned to eliminate duplicates Z: 35 36.377 1.928 0.684 0.936 1.000 0.765 CB 1.338 35 residues pruned to eliminate duplicates Z: 21 29.209 2.059 0.766 0.897 0.900 0.800 CB 1.429 21 residues pruned to eliminate duplicates Z: 18 28.911 1.901 0.956 0.858 1.000 0.706 CB 1.389 18 residues pruned to eliminate duplicates Z: 25 36.187 1.991 1.128 0.933 1.000 0.792 CB 1.217 25 residues pruned to eliminate duplicates Z: 16 25.842 2.042 0.754 0.924 1.000 0.933 CA 1.309 16 residues pruned to eliminate duplicates Z: 13 16.397 1.685 0.850 0.837 0.833 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 35 40.872 1.956 0.790 0.924 1.000 0.824 CB 1.406 35 residues pruned to eliminate duplicates Z: 6 3.511 1.664 -0.113 0.827 1.000 0.800 CA 0.802 Z: 26 26.201 1.923 0.638 0.904 0.920 0.840 CB 1.288 26 residues pruned to eliminate duplicates Z: 37 35.788 1.911 0.570 0.906 0.972 0.861 CB 1.454 37 residues pruned to eliminate duplicates Z: 17 22.822 1.933 0.636 0.843 0.938 0.750 CA 1.433 17 residues pruned to eliminate duplicates Z: 35 41.111 1.931 0.891 0.934 0.971 0.824 CB 1.387 35 residues pruned to eliminate duplicates Z: 35 36.308 2.030 0.739 0.932 0.971 0.882 CA 1.270 35 residues pruned to eliminate duplicates Z: 36 38.686 1.959 0.655 0.929 1.000 0.771 CB 1.412 36 residues pruned to eliminate duplicates Z: 38 46.696 1.976 0.997 0.928 0.973 0.784 CA 1.401 38 residues pruned to eliminate duplicates Z: 35 39.783 1.969 0.719 0.921 0.971 0.676 CB 1.461 35 residues pruned to eliminate duplicates Z: 34 39.915 1.959 0.794 0.940 1.000 0.879 CB 1.373 34 residues pruned to eliminate duplicates Z: 31 48.103 2.009 1.126 0.944 1.000 0.433 CB 1.424 31 residues pruned to eliminate duplicates Z: 14 14.268 1.693 0.793 0.911 0.923 0.538 CB 1.001 14 residues pruned to eliminate duplicates Z: 28 33.313 1.966 0.674 0.866 0.963 0.704 CB 1.481 28 residues pruned to eliminate duplicates Z: 36 45.808 1.962 0.903 0.923 1.000 0.743 CB 1.458 36 residues pruned to eliminate duplicates Z: 36 33.244 1.972 0.710 0.866 0.971 0.829 CA 1.255 36 residues pruned to eliminate duplicates Z: 30 30.693 1.931 0.877 0.919 0.931 0.621 CB 1.190 30 residues pruned to eliminate duplicates Z: 18 25.077 1.890 0.702 0.838 1.000 0.765 CB 1.413 18 residues pruned to eliminate duplicates Z: 17 28.911 1.913 0.818 0.890 1.000 0.938 CB 1.495 17 residues pruned to eliminate duplicates Z: 25 27.894 1.930 1.006 0.907 1.000 0.625 CB 1.045 25 residues pruned to eliminate duplicates Z: 26 29.453 1.957 0.943 0.911 0.960 0.520 CB 1.144 26 residues pruned to eliminate duplicates Z: 35 46.008 1.929 1.033 0.926 0.971 0.559 CB 1.454 35 residues pruned to eliminate duplicates Z: 11 11.440 1.547 0.612 0.898 0.900 0.500 CB 1.153 10 residues pruned to eliminate duplicates Z: 24 25.583 1.859 0.488 0.943 1.000 0.913 CA 1.337 24 residues pruned to eliminate duplicates Z: 32 34.764 1.841 0.897 0.925 0.968 0.677 CB 1.297 32 residues pruned to eliminate duplicates Z: 16 20.946 1.904 0.569 0.934 1.000 1.000 CA 1.262 16 residues pruned to eliminate duplicates Z: 36 39.472 1.921 0.790 0.935 1.000 0.714 CB 1.352 36 residues pruned to eliminate duplicates Z: 36 39.542 1.887 0.882 0.918 0.971 0.714 CB 1.366 36 residues pruned to eliminate duplicates Z: 14 23.301 1.820 0.866 0.844 1.000 0.615 CA 1.416 12 residues pruned to eliminate duplicates Z: 26 27.296 1.909 0.770 0.916 0.920 0.880 CB 1.240 26 residues pruned to eliminate duplicates Z: 8 5.842 1.617 0.341 0.624 1.000 0.571 CA 0.906 6 residues pruned to eliminate duplicates Z: 10 10.969 1.503 0.614 0.784 0.889 0.778 C 1.320 10 residues pruned to eliminate duplicates Z: 13 13.361 1.733 0.702 0.874 0.833 0.583 CA 1.142 13 residues pruned to eliminate duplicates Z: 6 4.451 1.560 0.668 0.306 1.000 0.600 CB 0.950 Z: 7 2.777 1.163 0.838 0.240 0.833 0.333 O 0.860 Z: 16 28.089 1.915 0.938 0.894 1.000 0.667 CB 1.401 16 residues pruned to eliminate duplicates Z: 27 31.864 1.940 0.689 0.925 1.000 0.885 CA 1.338 27 residues pruned to eliminate duplicates Z: 35 41.655 1.942 1.108 0.928 0.941 0.559 CB 1.298 31 residues pruned to eliminate duplicates Z: 25 32.783 1.978 1.015 0.894 1.000 0.833 CB 1.205 25 residues pruned to eliminate duplicates Z: 7 6.233 1.601 0.511 0.501 0.833 0.500 CB 1.261 Z: 38 38.158 1.890 0.786 0.904 1.000 0.757 CB 1.324 38 residues pruned to eliminate duplicates Z: 24 32.755 1.865 1.012 0.839 0.957 0.609 CB 1.421 24 residues pruned to eliminate duplicates Z: 6 2.684 1.622 0.188 0.385 0.800 0.400 CB 0.880 Z: 22 25.532 1.931 1.076 0.935 0.905 0.524 CB 1.070 22 residues pruned to eliminate duplicates Z: 18 26.648 1.920 0.620 0.901 1.000 0.882 CB 1.483 18 residues pruned to eliminate duplicates Z: 27 28.759 1.917 0.830 0.894 0.962 0.615 CB 1.200 27 residues pruned to eliminate duplicates Z: 6 2.910 1.473 -0.264 0.663 1.000 1.000 CB 1.033 6 residues pruned to eliminate duplicates Z: 15 31.415 1.977 1.019 0.890 1.000 0.857 CB 1.513 15 residues pruned to eliminate duplicates Z: 6 3.802 1.618 0.029 0.505 1.000 0.400 CB 1.015 Z: 37 37.036 1.911 0.529 0.934 1.000 0.861 CA 1.473 38 residues pruned to eliminate duplicates Z: 37 38.292 1.931 0.705 0.936 0.972 0.722 CB 1.388 37 residues pruned to eliminate duplicates Z: 38 35.000 1.920 0.687 0.936 1.000 0.946 CA 1.237 38 residues pruned to eliminate duplicates Z: 17 31.592 1.972 1.084 0.909 1.000 0.688 CB 1.364 17 residues pruned to eliminate duplicates Z: 45 37.382 1.892 0.723 0.778 0.955 0.682 CB 1.417 42 residues pruned to eliminate duplicates Z: 29 14.299 1.740 0.546 0.644 0.857 0.571 CB 1.025 34 residues pruned to eliminate duplicates Z: 28 19.306 1.772 0.824 0.587 0.889 0.630 CB 1.189 17 residues pruned to eliminate duplicates Z: 37 35.968 1.916 0.635 0.915 0.972 0.889 CB 1.392 37 residues pruned to eliminate duplicates Z: 28 41.516 2.032 0.994 0.902 0.963 0.593 CB 1.460 28 residues pruned to eliminate duplicates Z: 36 34.928 1.940 0.449 0.933 1.000 0.886 CB 1.466 36 residues pruned to eliminate duplicates 6 1.726 1.152 0.500 0.299 1.000 0.400 C 0.559 ? Z: 7 5.155 1.664 0.183 0.637 1.000 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 8 2.299 1.353 0.064 0.277 0.857 0.286 N 0.906 6 residues pruned to eliminate duplicates Z: 37 39.904 1.891 0.960 0.906 0.972 0.639 CB 1.313 37 residues pruned to eliminate duplicates Z: 36 39.421 1.926 0.830 0.928 0.971 0.686 CB 1.363 36 residues pruned to eliminate duplicates Z: 10 7.454 1.512 0.372 0.852 0.889 0.667 CA 0.997 10 residues pruned to eliminate duplicates Z: 37 36.767 1.892 0.815 0.921 1.000 0.750 CB 1.256 37 residues pruned to eliminate duplicates Z: 7 7.069 1.742 0.579 0.829 1.000 0.833 CB 0.790 7 residues pruned to eliminate duplicates Z: 6 2.841 1.250 0.630 0.341 0.800 0.400 CB 0.928 Z: 26 27.714 1.814 0.734 0.899 0.960 0.600 CB 1.312 26 residues pruned to eliminate duplicates Z: 31 32.988 1.969 0.543 0.904 1.000 0.967 CB 1.412 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 7.514 1.681 0.314 0.507 0.833 0.500 CA 1.170 13 residues pruned to eliminate duplicates Z: 57 35.597 1.936 0.646 0.691 0.875 0.714 CB 1.432 68 residues pruned to eliminate duplicates Z: 27 28.875 1.919 0.601 0.917 1.000 0.885 CB 1.301 27 residues pruned to eliminate duplicates Z: 33 23.814 1.889 0.441 0.699 0.938 0.625 CB 1.376 33 residues pruned to eliminate duplicates Z: 30 31.167 1.894 0.738 0.787 0.966 0.759 CB 1.414 30 residues pruned to eliminate duplicates Z: 25 20.675 1.856 0.596 0.729 0.958 0.625 CA 1.210 25 residues pruned to eliminate duplicates Z: 44 30.732 1.860 0.689 0.729 0.953 0.721 CB 1.273 44 residues pruned to eliminate duplicates Z: 25 27.042 1.879 0.896 0.720 0.917 0.708 CB 1.386 25 residues pruned to eliminate duplicates Z: 24 24.520 1.872 0.716 0.721 0.913 0.696 CB 1.428 24 residues pruned to eliminate duplicates Z: 35 23.777 1.865 0.616 0.700 0.912 0.735 CB 1.237 35 residues pruned to eliminate duplicates Z: 23 25.297 1.885 0.799 0.766 0.955 0.727 CA 1.317 23 residues pruned to eliminate duplicates Z: 33 24.534 1.865 0.526 0.681 0.969 0.625 CB 1.333 33 residues pruned to eliminate duplicates Z: 39 22.687 1.854 0.599 0.631 0.868 0.526 CB 1.264 39 residues pruned to eliminate duplicates Z: 24 24.525 1.823 0.931 0.693 0.913 0.609 CA 1.333 24 residues pruned to eliminate duplicates Z: 20 26.486 1.991 0.849 0.810 0.895 0.684 CB 1.408 20 residues pruned to eliminate duplicates Z: 22 25.575 1.871 0.883 0.763 0.952 0.810 CB 1.317 22 residues pruned to eliminate duplicates Z: 27 28.557 1.905 0.766 0.849 0.923 0.692 CB 1.337 27 residues pruned to eliminate duplicates Z: 45 33.580 1.877 0.744 0.760 0.909 0.636 CB 1.350 45 residues pruned to eliminate duplicates Z: 55 43.524 1.965 0.770 0.839 0.944 0.759 CA 1.347 55 residues pruned to eliminate duplicates Z: 81 47.511 1.898 0.673 0.809 0.913 0.738 CB 1.401 81 residues pruned to eliminate duplicates Z: 42 34.595 1.924 0.836 0.799 0.951 0.561 CB 1.238 42 residues pruned to eliminate duplicates Z: 31 28.721 1.870 1.097 0.787 0.900 0.667 CB 1.154 31 residues pruned to eliminate duplicates Z: 48 29.130 1.839 0.776 0.682 0.915 0.574 CB 1.203 48 residues pruned to eliminate duplicates Z: 67 56.361 1.951 0.894 0.870 0.970 0.848 CA 1.414 67 residues pruned to eliminate duplicates Z: 27 35.146 1.949 1.033 0.900 1.000 0.615 CB 1.243 27 residues pruned to eliminate duplicates Z: 30 30.172 1.945 0.678 0.806 0.966 0.897 CA 1.362 30 residues pruned to eliminate duplicates Z: 15 15.542 1.861 1.055 0.488 0.786 0.500 CA 1.400 15 residues pruned to eliminate duplicates Z: 44 37.180 1.923 0.942 0.757 0.953 0.698 CB 1.267 44 residues pruned to eliminate duplicates Z: 39 36.382 1.934 0.750 0.770 0.947 0.763 CA 1.449 39 residues pruned to eliminate duplicates Z: 29 36.388 2.059 0.756 0.810 0.964 0.821 CA 1.506 29 residues pruned to eliminate duplicates Z: 20 30.091 1.964 0.761 0.815 1.000 0.737 CB 1.517 20 residues pruned to eliminate duplicates Z: 58 44.383 1.945 0.903 0.760 0.930 0.649 CB 1.355 58 residues pruned to eliminate duplicates Z: 32 28.523 1.958 0.731 0.657 0.903 0.645 CB 1.446 32 residues pruned to eliminate duplicates Z: 38 29.236 1.820 0.786 0.672 0.892 0.595 CA 1.414 38 residues pruned to eliminate duplicates Z: 30 30.191 1.999 0.673 0.736 0.931 0.724 CA 1.457 30 residues pruned to eliminate duplicates Z: 36 35.179 1.898 0.774 0.706 1.000 0.571 CB 1.465 36 residues pruned to eliminate duplicates Z: 41 41.576 1.920 0.843 0.855 0.975 0.650 CA 1.406 41 residues pruned to eliminate duplicates Z: 39 36.425 1.901 0.842 0.771 0.921 0.553 CA 1.441 39 residues pruned to eliminate duplicates Z: 35 32.523 1.924 0.856 0.706 0.971 0.647 CB 1.334 35 residues pruned to eliminate duplicates Z: 39 49.730 2.001 0.968 0.871 1.000 0.658 CB 1.493 39 residues pruned to eliminate duplicates Z: 39 39.914 1.956 0.880 0.843 0.921 0.658 CA 1.424 39 residues pruned to eliminate duplicates Z: 31 34.099 1.958 0.961 0.706 0.933 0.600 CB 1.441 31 residues pruned to eliminate duplicates Z: 38 46.267 1.970 0.999 0.841 1.000 0.757 CB 1.440 38 residues pruned to eliminate duplicates Z: 54 48.027 1.952 1.042 0.833 0.943 0.585 CB 1.315 54 residues pruned to eliminate duplicates Z: 32 36.393 1.969 0.822 0.792 1.000 0.516 CB 1.409 32 residues pruned to eliminate duplicates Z: 38 45.628 2.003 1.025 0.880 0.919 0.649 CA 1.458 38 residues pruned to eliminate duplicates Z: 42 47.228 1.960 0.970 0.842 0.976 0.659 CB 1.459 42 residues pruned to eliminate duplicates Z: 40 42.116 1.957 0.941 0.812 0.949 0.590 CA 1.426 40 residues pruned to eliminate duplicates Z: 41 43.779 1.947 0.874 0.837 0.975 0.650 CB 1.455 41 residues pruned to eliminate duplicates Z: 73 50.457 1.921 0.845 0.785 0.944 0.694 CB 1.382 73 residues pruned to eliminate duplicates Z: 41 45.237 1.949 0.951 0.854 0.975 0.575 CA 1.426 41 residues pruned to eliminate duplicates Z: 39 39.862 1.976 0.898 0.839 0.895 0.632 CA 1.440 39 residues pruned to eliminate duplicates Z: 41 45.379 1.920 1.021 0.877 0.975 0.725 CB 1.378 41 residues pruned to eliminate duplicates Z: 39 49.297 1.985 1.030 0.862 0.974 0.579 CA 1.496 39 residues pruned to eliminate duplicates Z: 68 54.867 1.911 1.119 0.823 0.970 0.507 CB 1.289 68 residues pruned to eliminate duplicates Z: 39 47.648 1.992 1.164 0.866 0.974 0.553 CB 1.348 39 residues pruned to eliminate duplicates Z: 67 48.142 1.894 1.008 0.798 0.939 0.455 CB 1.278 67 residues pruned to eliminate duplicates Z: 43 43.871 1.901 1.061 0.860 0.929 0.357 CB 1.369 43 residues pruned to eliminate duplicates Z: 39 37.232 1.898 0.951 0.817 0.921 0.579 CB 1.345 39 residues pruned to eliminate duplicates Z: 38 52.338 1.966 1.271 0.927 0.973 0.459 CB 1.388 38 residues pruned to eliminate duplicates Z: 39 35.471 1.893 0.595 0.867 0.974 0.711 CA 1.431 39 residues pruned to eliminate duplicates Z: 83 44.718 1.892 0.628 0.754 0.939 0.720 CB 1.361 83 residues pruned to eliminate duplicates Z: 10 9.472 1.659 0.667 0.692 0.889 0.333 CB 1.077 10 residues pruned to eliminate duplicates Z: 13 14.342 1.787 0.631 0.747 0.833 0.750 CA 1.367 13 residues pruned to eliminate duplicates Z: 7 4.123 1.475 0.581 0.457 0.667 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 31 30.552 1.899 0.624 0.867 0.900 0.800 CB 1.469 31 residues pruned to eliminate duplicates Z: 34 33.708 1.928 0.690 0.854 0.939 0.818 CA 1.416 34 residues pruned to eliminate duplicates Z: 35 30.569 1.927 0.555 0.813 1.000 0.824 CA 1.332 35 residues pruned to eliminate duplicates Z: 47 35.057 1.834 0.791 0.754 0.957 0.696 CB 1.311 47 residues pruned to eliminate duplicates Z: 36 35.542 1.920 0.658 0.783 1.000 0.686 CB 1.471 36 residues pruned to eliminate duplicates Z: 34 35.285 1.949 0.758 0.839 0.939 0.667 CB 1.425 34 residues pruned to eliminate duplicates Z: 39 39.257 1.901 0.859 0.878 0.974 0.816 CB 1.344 39 residues pruned to eliminate duplicates Z: 27 31.852 1.986 0.877 0.868 0.923 0.654 CB 1.327 27 residues pruned to eliminate duplicates Z: 33 38.917 1.988 0.794 0.852 1.000 0.875 CB 1.426 33 residues pruned to eliminate duplicates Z: 36 34.865 1.927 0.864 0.796 0.943 0.686 CB 1.343 36 residues pruned to eliminate duplicates Z: 34 39.361 1.933 1.017 0.814 0.970 0.485 CB 1.379 34 residues pruned to eliminate duplicates Z: 66 35.873 1.854 0.655 0.724 0.923 0.615 CB 1.283 66 residues pruned to eliminate duplicates Z: 35 37.411 1.946 0.780 0.843 0.971 0.706 CB 1.421 35 residues pruned to eliminate duplicates Z: 34 42.891 1.955 1.021 0.853 1.000 0.727 CB 1.397 34 residues pruned to eliminate duplicates Z: 34 36.867 1.913 0.928 0.849 0.939 0.485 CB 1.373 34 residues pruned to eliminate duplicates Z: 37 34.937 1.921 0.795 0.812 0.944 0.639 CB 1.363 37 residues pruned to eliminate duplicates Z: 35 34.847 1.931 0.793 0.804 0.941 0.735 CB 1.405 35 residues pruned to eliminate duplicates Z: 35 35.053 1.945 0.742 0.835 0.941 0.735 CB 1.412 35 residues pruned to eliminate duplicates Z: 34 36.341 1.967 0.762 0.825 0.939 0.727 CB 1.466 34 residues pruned to eliminate duplicates Z: 35 36.760 1.965 0.685 0.829 0.971 0.824 CB 1.477 35 residues pruned to eliminate duplicates Z: 34 21.998 1.872 0.613 0.635 0.909 0.636 CB 1.230 34 residues pruned to eliminate duplicates Z: 20 12.334 1.725 0.432 0.500 0.947 0.579 CB 1.209 20 residues pruned to eliminate duplicates Z: 34 35.982 1.957 0.828 0.849 0.970 0.636 CB 1.338 34 residues pruned to eliminate duplicates Z: 35 36.964 1.916 0.757 0.857 1.000 0.824 CB 1.388 35 residues pruned to eliminate duplicates Z: 74 47.547 1.902 0.821 0.730 0.959 0.644 CB 1.362 74 residues pruned to eliminate duplicates Z: 32 31.149 1.890 0.680 0.798 0.903 0.645 CB 1.502 32 residues pruned to eliminate duplicates Z: 37 31.378 1.903 0.758 0.787 0.889 0.583 CB 1.366 37 residues pruned to eliminate duplicates Z: 33 38.460 1.975 0.827 0.874 1.000 0.750 CB 1.372 33 residues pruned to eliminate duplicates Z: 16 25.044 1.961 0.688 0.828 1.000 0.800 CA 1.470 16 residues pruned to eliminate duplicates Z: 16 24.302 1.944 0.817 0.822 0.933 0.733 CA 1.440 16 residues pruned to eliminate duplicates Z: 15 27.003 1.984 0.799 0.885 1.000 0.929 CB 1.460 15 residues pruned to eliminate duplicates Z: 22 20.754 1.890 0.722 0.727 0.857 0.667 CB 1.323 22 residues pruned to eliminate duplicates Z: 22 20.398 1.854 0.715 0.672 0.905 0.571 CB 1.320 22 residues pruned to eliminate duplicates Z: 31 23.385 1.837 0.673 0.685 0.933 0.567 CB 1.256 31 residues pruned to eliminate duplicates Z: 17 24.272 1.934 0.625 0.851 1.000 0.938 CB 1.430 17 residues pruned to eliminate duplicates Z: 18 24.250 1.905 0.779 0.846 0.941 0.588 CB 1.369 18 residues pruned to eliminate duplicates Z: 15 30.070 1.999 0.981 0.883 1.000 0.857 CB 1.467 15 residues pruned to eliminate duplicates Z: 27 9.329 1.626 0.482 0.389 0.846 0.462 CB 1.009 27 residues pruned to eliminate duplicates Z: 19 14.989 1.815 0.581 0.628 0.833 0.667 CB 1.309 19 residues pruned to eliminate duplicates Z: 26 19.733 1.893 0.347 0.758 0.920 0.680 CB 1.337 26 residues pruned to eliminate duplicates Z: 40 24.377 1.884 0.510 0.714 0.846 0.615 CB 1.335 40 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 8 B: 123 CC for partial structure against native data = 48.77 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.376, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.439, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 716 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 157 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 42.462 2.089 0.886 0.917 1.000 0.880 CA 1.521 B: 27 43.098 2.069 0.988 0.904 0.962 0.538 CB 1.522 26 residues pruned to eliminate duplicates C: 35 50.800 2.008 1.115 0.929 0.971 0.647 CB 1.479 27 residues pruned to eliminate duplicates D: 20 26.073 1.839 0.837 0.847 1.000 0.895 CA 1.314 E: 25 27.645 1.885 0.800 0.922 0.917 0.583 CB 1.276 F: 19 23.901 1.886 0.668 0.823 1.000 0.778 CB 1.353 19 residues pruned to eliminate duplicates G: 34 34.928 1.980 0.647 0.914 0.970 0.818 CA 1.360 34 residues pruned to eliminate duplicates H: 38 39.444 1.983 0.994 0.858 0.892 0.622 CB 1.354 38 residues pruned to eliminate duplicates I: 35 49.618 2.020 1.036 0.929 0.971 0.765 CA 1.492 35 residues pruned to eliminate duplicates J: 17 26.539 1.988 0.742 0.847 0.938 0.688 CA 1.516 17 residues pruned to eliminate duplicates K: 18 32.103 1.938 0.971 0.908 0.941 0.941 CA 1.537 20 residues pruned to eliminate duplicates L: 7 5.851 1.831 0.266 0.638 1.000 0.667 CA 0.905 M: 34 37.883 1.970 0.649 0.921 1.000 0.758 CB 1.428 25 residues pruned to eliminate duplicates N: 26 33.580 2.028 0.640 0.928 0.960 0.880 CA 1.473 26 residues pruned to eliminate duplicates O: 36 37.937 1.951 0.691 0.933 1.000 0.800 CB 1.356 34 residues pruned to eliminate duplicates P: 39 50.535 1.966 0.966 0.910 1.000 0.789 CB 1.504 36 residues pruned to eliminate duplicates Q: 33 40.600 1.963 0.844 0.940 1.000 0.688 CB 1.377 33 residues pruned to eliminate duplicates R: 26 31.476 1.881 0.836 0.945 1.000 0.680 CA 1.261 S: 35 49.946 2.005 0.990 0.938 1.000 0.735 CB 1.493 35 residues pruned to eliminate duplicates T: 28 35.136 1.863 0.839 0.946 1.000 0.741 CB 1.365 27 residues pruned to eliminate duplicates U: 34 49.186 2.029 1.055 0.937 0.970 0.788 CB 1.473 34 residues pruned to eliminate duplicates V: 34 39.911 1.988 0.799 0.959 1.000 0.636 CB 1.331 36 residues pruned to eliminate duplicates W: 37 46.921 1.953 1.145 0.934 0.889 0.556 CB 1.465 37 residues pruned to eliminate duplicates X: 35 55.717 2.036 1.187 0.942 1.000 0.559 CB 1.488 38 residues pruned to eliminate duplicates Y: 38 52.123 1.981 1.142 0.942 1.000 0.595 CB 1.401 38 residues pruned to eliminate duplicates Z: 36 48.145 2.005 0.981 0.943 0.971 0.743 CA 1.462 36 residues pruned to eliminate duplicates Z: 18 28.433 1.926 0.989 0.912 0.941 0.765 CB 1.355 18 residues pruned to eliminate duplicates Z: 38 49.707 1.980 1.165 0.946 1.000 0.568 CB 1.318 38 residues pruned to eliminate duplicates Z: 26 32.503 1.884 0.945 0.909 0.960 0.560 CB 1.312 26 residues pruned to eliminate duplicates Z: 8 5.780 1.693 0.394 0.531 1.000 0.429 CA 0.898 7 residues pruned to eliminate duplicates Z: 36 39.372 1.948 0.721 0.921 0.971 0.657 CB 1.438 36 residues pruned to eliminate duplicates Z: 26 31.982 1.967 0.869 0.893 0.960 0.720 CB 1.302 26 residues pruned to eliminate duplicates Z: 35 45.758 1.966 0.877 0.928 1.000 0.735 CB 1.489 33 residues pruned to eliminate duplicates Z: 37 41.504 1.950 0.808 0.927 0.944 0.750 CB 1.455 37 residues pruned to eliminate duplicates Z: 36 41.720 1.943 0.845 0.910 1.000 0.743 CB 1.396 36 residues pruned to eliminate duplicates Z: 7 11.674 1.954 0.872 0.840 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 28 35.232 1.867 1.011 0.921 0.963 0.667 CA 1.320 26 residues pruned to eliminate duplicates Z: 26 34.709 1.961 0.889 0.910 0.960 0.760 CB 1.384 26 residues pruned to eliminate duplicates Z: 19 28.719 1.981 0.780 0.841 0.944 0.833 CB 1.515 19 residues pruned to eliminate duplicates Z: 23 29.957 2.082 0.710 0.911 1.000 0.773 CA 1.272 23 residues pruned to eliminate duplicates Z: 26 32.780 1.955 0.833 0.932 0.960 0.800 CB 1.331 26 residues pruned to eliminate duplicates Z: 25 32.625 1.917 0.967 0.901 0.958 0.792 CB 1.315 27 residues pruned to eliminate duplicates Z: 35 37.597 1.956 0.550 0.946 1.000 0.853 CB 1.470 35 residues pruned to eliminate duplicates Z: 17 17.535 1.870 0.470 0.862 1.000 0.812 CA 1.170 17 residues pruned to eliminate duplicates Z: 18 27.813 1.962 0.928 0.847 0.941 0.706 CB 1.406 18 residues pruned to eliminate duplicates Z: 16 25.523 2.006 0.520 0.927 1.000 1.000 CA 1.514 16 residues pruned to eliminate duplicates Z: 38 54.868 2.003 1.163 0.944 1.000 0.622 CB 1.442 35 residues pruned to eliminate duplicates Z: 36 40.627 1.961 0.617 0.927 1.000 0.829 CB 1.518 36 residues pruned to eliminate duplicates Z: 19 26.906 1.871 0.927 0.862 1.000 0.833 CB 1.292 19 residues pruned to eliminate duplicates Z: 27 35.151 1.957 0.758 0.916 1.000 0.808 CA 1.415 27 residues pruned to eliminate duplicates Z: 38 58.161 2.000 1.221 0.957 1.000 0.622 CB 1.477 38 residues pruned to eliminate duplicates Z: 18 27.242 1.995 0.669 0.894 0.941 0.824 CA 1.513 18 residues pruned to eliminate duplicates Z: 36 45.485 1.986 1.026 0.898 0.971 0.457 CB 1.407 36 residues pruned to eliminate duplicates Z: 27 29.422 1.900 0.909 0.913 0.962 0.731 CB 1.171 27 residues pruned to eliminate duplicates Z: 27 29.562 1.971 0.543 0.915 0.962 0.923 CA 1.400 27 residues pruned to eliminate duplicates Z: 18 31.246 1.975 0.935 0.843 1.000 0.706 CB 1.476 17 residues pruned to eliminate duplicates Z: 21 17.696 1.899 0.586 0.914 0.900 0.850 CA 1.033 19 residues pruned to eliminate duplicates Z: 35 42.692 1.966 0.743 0.944 1.000 0.765 CB 1.479 35 residues pruned to eliminate duplicates Z: 12 8.935 1.557 0.813 0.866 0.818 0.545 CB 0.854 12 residues pruned to eliminate duplicates Z: 7 6.329 1.800 0.321 0.582 1.000 0.500 CA 1.004 7 residues pruned to eliminate duplicates Z: 37 30.083 1.912 0.526 0.900 0.972 0.861 CA 1.263 37 residues pruned to eliminate duplicates Z: 36 34.868 1.952 0.687 0.890 0.943 0.771 CB 1.366 36 residues pruned to eliminate duplicates Z: 27 42.803 2.080 0.900 0.934 0.962 0.885 CA 1.541 27 residues pruned to eliminate duplicates Z: 36 44.530 1.958 0.847 0.913 1.000 0.743 CB 1.473 36 residues pruned to eliminate duplicates Z: 38 47.125 1.965 0.852 0.927 1.000 0.811 CB 1.492 38 residues pruned to eliminate duplicates Z: 19 23.715 1.946 1.043 0.893 0.889 0.722 CB 1.136 19 residues pruned to eliminate duplicates Z: 6 9.100 1.802 0.894 0.529 0.800 0.600 CA 1.448 6 residues pruned to eliminate duplicates Z: 27 28.759 1.892 0.784 0.912 0.962 0.769 CB 1.231 27 residues pruned to eliminate duplicates Z: 35 33.027 1.966 0.386 0.936 1.000 0.882 CB 1.448 35 residues pruned to eliminate duplicates Z: 19 26.925 1.960 0.942 0.837 0.944 0.778 CB 1.320 19 residues pruned to eliminate duplicates Z: 36 38.402 1.960 0.680 0.934 1.000 0.743 CB 1.374 36 residues pruned to eliminate duplicates Z: 26 26.726 1.915 0.688 0.894 0.920 0.680 CB 1.290 26 residues pruned to eliminate duplicates Z: 38 35.208 1.959 0.632 0.887 0.973 0.757 CA 1.341 38 residues pruned to eliminate duplicates Z: 19 22.965 1.935 0.526 0.821 0.944 0.778 CA 1.469 19 residues pruned to eliminate duplicates Z: 19 24.640 1.869 0.603 0.867 1.000 0.833 CB 1.419 19 residues pruned to eliminate duplicates Z: 28 38.268 1.904 1.073 0.928 1.000 0.593 CB 1.307 28 residues pruned to eliminate duplicates Z: 33 36.651 1.956 0.674 0.934 0.969 0.688 CB 1.424 33 residues pruned to eliminate duplicates Z: 18 24.983 1.932 0.854 0.840 0.941 0.765 CB 1.342 18 residues pruned to eliminate duplicates Z: 6 3.805 1.873 0.553 0.298 0.600 0.600 CB 1.222 Z: 7 8.085 1.610 0.364 0.891 1.000 1.000 CB 1.082 7 residues pruned to eliminate duplicates Z: 36 40.108 1.957 0.641 0.949 1.000 0.914 CB 1.457 36 residues pruned to eliminate duplicates Z: 26 31.107 1.929 0.734 0.895 1.000 0.800 CA 1.333 26 residues pruned to eliminate duplicates Z: 26 35.129 1.930 1.088 0.912 0.960 0.560 CB 1.287 27 residues pruned to eliminate duplicates Z: 27 31.025 1.974 0.725 0.893 0.962 0.654 CB 1.334 27 residues pruned to eliminate duplicates Z: 37 38.066 1.914 0.647 0.919 0.972 0.806 CB 1.459 37 residues pruned to eliminate duplicates Z: 26 29.696 1.905 0.809 0.906 0.960 0.840 CA 1.277 26 residues pruned to eliminate duplicates Z: 27 29.632 1.892 0.855 0.881 0.923 0.808 CA 1.299 27 residues pruned to eliminate duplicates Z: 8 7.612 1.536 0.601 0.786 0.857 0.571 CB 1.062 8 residues pruned to eliminate duplicates Z: 35 36.872 1.954 0.648 0.921 0.971 0.765 CB 1.424 35 residues pruned to eliminate duplicates Z: 36 37.885 1.947 0.727 0.923 0.971 0.686 CB 1.377 36 residues pruned to eliminate duplicates Z: 31 33.282 1.905 0.700 0.863 1.000 0.733 CA 1.377 31 residues pruned to eliminate duplicates Z: 26 31.891 1.944 0.829 0.924 0.960 0.800 CB 1.312 26 residues pruned to eliminate duplicates Z: 36 51.335 1.989 1.171 0.933 0.971 0.514 CB 1.444 36 residues pruned to eliminate duplicates Z: 11 4.670 1.345 0.468 0.661 0.700 0.500 CA 0.921 Z: 19 32.508 1.943 1.158 0.886 0.944 0.722 CB 1.396 19 residues pruned to eliminate duplicates Z: 37 39.466 1.923 0.786 0.952 0.972 0.639 CB 1.357 37 residues pruned to eliminate duplicates Z: 36 40.230 1.972 0.612 0.932 1.000 0.857 CB 1.493 36 residues pruned to eliminate duplicates Z: 26 35.775 1.920 1.058 0.963 0.960 0.680 CB 1.290 26 residues pruned to eliminate duplicates Z: 21 22.627 1.900 0.440 0.926 1.000 0.750 CA 1.297 21 residues pruned to eliminate duplicates Z: 36 36.909 1.943 0.665 0.917 1.000 0.800 CB 1.361 36 residues pruned to eliminate duplicates 7 1.670 1.460 0.552 0.246 0.667 0.500 CB 0.605 ? Z: 10 10.274 1.535 0.535 0.821 0.889 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 7 2.625 1.231 1.095 0.261 0.667 0.333 CA 0.819 Z: 35 30.955 1.847 0.666 0.906 0.941 0.618 CB 1.303 35 residues pruned to eliminate duplicates Z: 9 3.989 1.417 0.149 0.537 0.875 0.625 CB 0.955 Z: 26 33.306 2.028 0.654 0.912 0.960 0.920 CB 1.465 26 residues pruned to eliminate duplicates Z: 27 36.398 1.891 1.069 0.951 1.000 0.577 CB 1.258 28 residues pruned to eliminate duplicates Z: 36 40.074 1.956 0.725 0.932 1.000 0.629 CB 1.402 36 residues pruned to eliminate duplicates Z: 36 51.644 2.009 1.054 0.935 1.000 0.743 CA 1.475 36 residues pruned to eliminate duplicates Z: 36 41.609 1.939 0.945 0.940 0.971 0.571 CB 1.332 36 residues pruned to eliminate duplicates Z: 19 25.255 1.877 1.009 0.867 0.944 0.667 CB 1.223 19 residues pruned to eliminate duplicates Z: 38 37.316 1.945 0.637 0.907 1.000 0.919 CA 1.370 38 residues pruned to eliminate duplicates Z: 24 20.957 1.862 0.219 0.951 0.957 0.957 CA 1.388 24 residues pruned to eliminate duplicates Z: 35 52.394 1.998 1.103 0.939 1.000 0.588 CB 1.486 35 residues pruned to eliminate duplicates Z: 6 4.419 1.471 0.091 0.803 1.000 0.800 CA 0.946 6 residues pruned to eliminate duplicates Z: 15 18.045 1.935 0.693 0.919 1.000 0.786 CA 1.037 15 residues pruned to eliminate duplicates Z: 23 26.618 1.924 0.643 0.830 0.955 0.818 CA 1.414 23 residues pruned to eliminate duplicates Z: 26 28.476 1.919 0.624 0.925 1.000 0.880 CA 1.282 26 residues pruned to eliminate duplicates Z: 23 30.897 1.913 0.886 0.857 0.955 0.455 CB 1.410 23 residues pruned to eliminate duplicates Z: 7 2.957 1.484 0.594 0.273 0.667 0.500 CB 0.990 Z: 36 33.594 1.953 0.504 0.910 0.971 0.829 CB 1.411 36 residues pruned to eliminate duplicates Z: 27 26.620 1.877 0.744 0.906 0.962 0.615 CB 1.180 27 residues pruned to eliminate duplicates Z: 38 56.115 1.997 1.137 0.946 1.000 0.676 CB 1.495 38 residues pruned to eliminate duplicates Z: 27 35.573 1.916 0.876 0.946 1.000 0.808 CB 1.342 27 residues pruned to eliminate duplicates Z: 6 4.025 1.410 0.418 0.701 1.000 0.600 CB 0.749 Z: 15 15.763 1.868 0.522 0.901 0.929 0.786 CA 1.140 15 residues pruned to eliminate duplicates Z: 38 39.334 1.978 0.744 0.909 1.000 0.811 CA 1.330 38 residues pruned to eliminate duplicates Z: 7 6.197 1.527 0.457 0.695 1.000 0.667 CB 0.952 Z: 6 3.971 1.484 0.494 0.814 1.000 0.800 CB 0.609 6 residues pruned to eliminate duplicates Z: 19 24.598 1.876 0.718 0.810 0.944 0.722 CB 1.455 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.430 1.846 0.420 0.614 1.000 0.429 CA 0.962 8 residues pruned to eliminate duplicates Z: 37 36.660 1.945 0.491 0.914 1.000 0.750 CB 1.490 37 residues pruned to eliminate duplicates Z: 40 34.182 1.929 0.538 0.883 0.923 0.795 CB 1.445 40 residues pruned to eliminate duplicates Z: 11 9.107 1.644 0.464 0.707 0.800 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 83 52.872 1.918 0.706 0.791 0.963 0.780 CA 1.435 80 residues pruned to eliminate duplicates Z: 36 36.952 1.952 0.563 0.949 1.000 0.771 CB 1.413 36 residues pruned to eliminate duplicates Z: 54 43.748 1.955 0.656 0.803 0.962 0.679 CB 1.480 54 residues pruned to eliminate duplicates Z: 30 37.539 2.034 0.594 0.919 1.000 0.759 CA 1.515 30 residues pruned to eliminate duplicates Z: 35 31.041 1.928 0.631 0.806 0.912 0.676 CB 1.422 35 residues pruned to eliminate duplicates Z: 34 28.344 1.965 0.458 0.780 0.909 0.667 CB 1.480 34 residues pruned to eliminate duplicates Z: 48 38.821 1.964 0.616 0.803 0.915 0.723 CB 1.496 48 residues pruned to eliminate duplicates Z: 55 42.145 1.959 0.549 0.781 0.981 0.722 CA 1.504 55 residues pruned to eliminate duplicates Z: 76 45.245 1.940 0.665 0.752 0.933 0.627 CB 1.384 76 residues pruned to eliminate duplicates Z: 53 43.149 1.940 0.784 0.800 0.962 0.673 CB 1.384 53 residues pruned to eliminate duplicates Z: 31 34.404 2.009 0.715 0.886 0.900 0.733 CB 1.461 31 residues pruned to eliminate duplicates Z: 35 38.936 1.947 0.832 0.874 1.000 0.735 CB 1.363 35 residues pruned to eliminate duplicates Z: 57 45.929 1.939 0.786 0.852 0.946 0.607 CB 1.385 57 residues pruned to eliminate duplicates Z: 40 32.967 1.924 0.677 0.753 0.949 0.744 CB 1.377 40 residues pruned to eliminate duplicates Z: 32 38.055 1.975 0.759 0.898 0.968 0.581 CB 1.455 32 residues pruned to eliminate duplicates Z: 50 37.036 1.962 0.569 0.813 0.939 0.816 CB 1.394 50 residues pruned to eliminate duplicates Z: 33 36.610 1.999 0.693 0.859 0.938 0.781 CB 1.500 33 residues pruned to eliminate duplicates Z: 36 35.331 1.963 0.663 0.826 0.971 0.771 CB 1.421 36 residues pruned to eliminate duplicates Z: 31 34.247 2.009 0.612 0.872 0.933 0.733 CB 1.508 31 residues pruned to eliminate duplicates Z: 52 40.351 1.939 0.755 0.807 0.922 0.706 CB 1.379 52 residues pruned to eliminate duplicates Z: 31 35.824 2.013 0.652 0.881 0.933 0.867 CB 1.526 31 residues pruned to eliminate duplicates Z: 54 43.904 1.970 0.623 0.816 0.962 0.774 CB 1.489 54 residues pruned to eliminate duplicates Z: 52 48.129 1.974 0.796 0.866 0.961 0.667 CB 1.449 52 residues pruned to eliminate duplicates Z: 53 40.288 1.924 0.679 0.757 0.981 0.788 CB 1.403 53 residues pruned to eliminate duplicates Z: 77 53.186 1.971 0.700 0.788 0.947 0.658 CB 1.492 77 residues pruned to eliminate duplicates Z: 79 51.289 1.921 0.631 0.814 0.987 0.782 CA 1.428 81 residues pruned to eliminate duplicates Z: 36 41.375 1.971 0.738 0.935 1.000 0.714 CB 1.423 36 residues pruned to eliminate duplicates Z: 37 34.174 1.940 0.712 0.769 0.944 0.722 CB 1.432 37 residues pruned to eliminate duplicates Z: 34 37.232 1.961 0.746 0.814 0.970 0.667 CB 1.486 34 residues pruned to eliminate duplicates Z: 69 41.138 1.909 0.560 0.770 0.956 0.779 CA 1.380 69 residues pruned to eliminate duplicates Z: 39 33.147 1.908 0.679 0.755 0.974 0.684 CB 1.374 39 residues pruned to eliminate duplicates Z: 36 38.022 1.941 0.709 0.868 0.971 0.686 CB 1.457 36 residues pruned to eliminate duplicates Z: 55 45.051 1.931 0.675 0.817 0.981 0.815 CB 1.466 54 residues pruned to eliminate duplicates Z: 37 39.502 1.949 0.777 0.883 0.972 0.667 CB 1.414 37 residues pruned to eliminate duplicates Z: 41 28.905 1.887 0.562 0.714 0.900 0.675 CB 1.419 41 residues pruned to eliminate duplicates Z: 56 46.896 1.946 0.695 0.837 0.982 0.800 CA 1.461 56 residues pruned to eliminate duplicates Z: 47 43.722 1.958 0.721 0.814 0.978 0.739 CB 1.488 47 residues pruned to eliminate duplicates Z: 72 50.909 1.967 0.677 0.818 0.972 0.690 CA 1.430 72 residues pruned to eliminate duplicates Z: 21 22.535 1.902 0.600 0.736 1.000 0.650 CB 1.340 21 residues pruned to eliminate duplicates Z: 54 41.494 1.954 0.708 0.817 0.943 0.679 CB 1.375 54 residues pruned to eliminate duplicates Z: 65 39.465 1.908 0.728 0.721 0.875 0.750 CB 1.400 65 residues pruned to eliminate duplicates Z: 45 34.743 1.923 0.703 0.720 0.932 0.591 CB 1.407 45 residues pruned to eliminate duplicates Z: 75 54.917 1.979 0.727 0.802 0.973 0.730 CB 1.475 75 residues pruned to eliminate duplicates Z: 66 44.864 1.925 0.741 0.775 0.938 0.723 CB 1.389 66 residues pruned to eliminate duplicates Z: 53 45.044 1.976 0.704 0.843 0.942 0.731 CB 1.466 53 residues pruned to eliminate duplicates Z: 44 36.959 1.936 0.787 0.741 0.953 0.744 CA 1.378 44 residues pruned to eliminate duplicates Z: 53 48.680 1.987 0.791 0.830 0.981 0.712 CB 1.455 53 residues pruned to eliminate duplicates Z: 75 50.224 1.964 0.700 0.779 0.946 0.730 CA 1.445 75 residues pruned to eliminate duplicates Z: 76 53.347 1.957 0.740 0.807 0.947 0.787 CA 1.462 76 residues pruned to eliminate duplicates Z: 73 43.486 1.944 0.570 0.760 0.931 0.639 CA 1.433 73 residues pruned to eliminate duplicates Z: 13 6.594 1.793 0.410 0.475 0.750 0.667 CB 1.030 13 residues pruned to eliminate duplicates Z: 30 28.943 1.938 0.613 0.713 0.966 0.724 CA 1.468 30 residues pruned to eliminate duplicates Z: 32 27.326 1.907 0.587 0.694 0.935 0.742 CA 1.453 32 residues pruned to eliminate duplicates Z: 72 45.699 1.963 0.618 0.780 0.930 0.732 CB 1.436 72 residues pruned to eliminate duplicates Z: 34 22.506 1.853 0.471 0.654 0.909 0.606 CB 1.370 34 residues pruned to eliminate duplicates Z: 30 25.710 1.918 0.608 0.729 0.931 0.724 CB 1.353 30 residues pruned to eliminate duplicates Z: 30 24.142 1.937 0.590 0.710 0.897 0.759 CA 1.342 30 residues pruned to eliminate duplicates Z: 75 45.628 1.927 0.639 0.728 0.932 0.635 CA 1.466 75 residues pruned to eliminate duplicates Z: 33 29.314 1.902 0.643 0.718 0.938 0.750 CA 1.453 33 residues pruned to eliminate duplicates Z: 79 51.360 1.937 0.688 0.767 0.962 0.641 CB 1.460 79 residues pruned to eliminate duplicates Z: 45 34.873 1.939 0.696 0.738 0.932 0.795 CA 1.386 54 residues pruned to eliminate duplicates Z: 25 28.620 1.944 0.703 0.906 0.958 0.750 CA 1.309 25 residues pruned to eliminate duplicates Z: 25 22.128 1.926 0.521 0.726 0.917 0.750 CA 1.372 25 residues pruned to eliminate duplicates Z: 22 29.357 1.964 0.879 0.804 0.952 0.714 CB 1.398 22 residues pruned to eliminate duplicates Z: 33 21.780 1.930 0.471 0.694 0.875 0.750 CA 1.299 33 residues pruned to eliminate duplicates Z: 75 49.100 1.941 0.677 0.754 0.946 0.770 CA 1.479 75 residues pruned to eliminate duplicates Z: 24 23.102 1.940 0.733 0.720 0.870 0.696 CB 1.351 24 residues pruned to eliminate duplicates Z: 37 20.411 1.816 0.589 0.615 0.833 0.667 CB 1.269 37 residues pruned to eliminate duplicates Z: 75 46.163 1.931 0.641 0.731 0.946 0.716 CA 1.453 75 residues pruned to eliminate duplicates Z: 34 18.327 1.810 0.473 0.539 0.818 0.667 CA 1.408 34 residues pruned to eliminate duplicates Z: 29 19.564 1.828 0.696 0.609 0.893 0.607 CB 1.204 29 residues pruned to eliminate duplicates Z: 32 27.439 1.932 0.609 0.724 0.968 0.806 CB 1.339 32 residues pruned to eliminate duplicates Z: 44 26.911 1.843 0.707 0.615 0.884 0.605 CB 1.324 44 residues pruned to eliminate duplicates Z: 55 33.916 1.940 0.645 0.719 0.870 0.704 CB 1.363 55 residues pruned to eliminate duplicates Z: 59 46.352 2.010 0.788 0.807 0.948 0.828 CA 1.366 59 residues pruned to eliminate duplicates Z: 44 41.361 1.970 0.923 0.759 0.907 0.674 CA 1.457 44 residues pruned to eliminate duplicates Z: 35 23.968 1.787 0.680 0.639 0.912 0.412 CB 1.318 35 residues pruned to eliminate duplicates Z: 37 23.721 1.780 0.770 0.655 0.833 0.500 CB 1.304 37 residues pruned to eliminate duplicates Z: 29 20.033 1.860 0.592 0.569 0.857 0.607 CB 1.396 29 residues pruned to eliminate duplicates Z: 25 24.125 1.944 0.701 0.706 0.875 0.750 CB 1.411 25 residues pruned to eliminate duplicates Z: 54 37.563 1.930 0.750 0.736 0.925 0.547 CB 1.337 54 residues pruned to eliminate duplicates Z: 72 45.325 1.939 0.694 0.778 0.944 0.676 CB 1.358 72 residues pruned to eliminate duplicates Z: 54 37.516 1.939 0.753 0.761 0.887 0.736 CB 1.355 54 residues pruned to eliminate duplicates Z: 18 22.101 2.022 0.618 0.656 0.941 0.824 CB 1.506 18 residues pruned to eliminate duplicates Z: 18 21.948 1.991 0.665 0.678 0.941 0.824 CA 1.448 18 residues pruned to eliminate duplicates Z: 38 26.610 1.910 0.514 0.650 0.946 0.730 CA 1.391 38 residues pruned to eliminate duplicates Z: 31 34.964 1.957 0.866 0.779 0.967 0.833 CB 1.414 31 residues pruned to eliminate duplicates Z: 17 23.429 2.051 0.689 0.751 0.875 0.875 CB 1.544 17 residues pruned to eliminate duplicates Z: 18 26.401 2.082 0.787 0.779 0.941 0.882 CA 1.429 18 residues pruned to eliminate duplicates Z: 15 31.008 2.153 0.772 0.813 1.000 1.000 CB 1.655 15 residues pruned to eliminate duplicates Z: 92 55.434 1.931 0.786 0.765 0.956 0.703 CB 1.393 92 residues pruned to eliminate duplicates Z: 27 34.874 2.101 0.723 0.868 0.923 0.731 CA 1.495 27 residues pruned to eliminate duplicates Z: 71 56.705 1.986 0.873 0.820 0.986 0.771 CA 1.400 71 residues pruned to eliminate duplicates Z: 26 47.300 2.142 1.143 0.874 0.960 0.680 CB 1.563 26 residues pruned to eliminate duplicates Z: 20 25.438 1.963 0.959 0.724 0.895 0.368 CB 1.386 20 residues pruned to eliminate duplicates Z: 26 49.758 2.126 1.127 0.893 1.000 0.560 CB 1.580 26 residues pruned to eliminate duplicates Z: 39 43.964 1.984 0.941 0.837 1.000 0.658 CB 1.384 39 residues pruned to eliminate duplicates Z: 40 50.903 1.979 1.078 0.878 1.000 0.692 CB 1.438 40 residues pruned to eliminate duplicates Z: 31 34.068 2.003 0.988 0.695 0.933 0.567 CB 1.401 31 residues pruned to eliminate duplicates Z: 36 49.024 2.035 0.993 0.880 1.000 0.629 CB 1.480 36 residues pruned to eliminate duplicates Z: 27 48.732 2.123 1.238 0.875 1.000 0.577 CB 1.463 27 residues pruned to eliminate duplicates Z: 40 41.973 1.946 0.968 0.845 0.949 0.538 CB 1.375 40 residues pruned to eliminate duplicates Z: 32 46.602 2.103 1.008 0.852 0.968 0.742 CA 1.515 32 residues pruned to eliminate duplicates Z: 31 40.226 2.047 0.898 0.875 1.000 0.667 CA 1.375 31 residues pruned to eliminate duplicates Z: 39 49.780 2.024 1.005 0.881 0.974 0.632 CB 1.480 39 residues pruned to eliminate duplicates Z: 39 50.939 2.004 1.001 0.912 1.000 0.763 CB 1.460 39 residues pruned to eliminate duplicates Z: 48 52.880 1.960 1.067 0.834 0.979 0.489 CB 1.459 48 residues pruned to eliminate duplicates Z: 40 43.219 1.970 1.073 0.876 0.923 0.513 CB 1.334 40 residues pruned to eliminate duplicates Z: 38 55.684 2.040 1.195 0.903 1.000 0.595 CB 1.457 38 residues pruned to eliminate duplicates Z: 39 52.271 2.004 1.126 0.903 1.000 0.605 CB 1.419 39 residues pruned to eliminate duplicates Z: 41 48.802 1.975 1.153 0.848 0.975 0.425 CB 1.380 41 residues pruned to eliminate duplicates Z: 15 17.432 1.776 1.013 0.756 0.857 0.357 CB 1.210 15 residues pruned to eliminate duplicates Z: 40 46.884 1.990 1.134 0.844 0.974 0.590 CB 1.350 40 residues pruned to eliminate duplicates Z: 36 43.864 2.011 1.088 0.842 0.943 0.514 CB 1.396 36 residues pruned to eliminate duplicates Z: 23 36.349 1.943 1.211 0.923 0.955 0.500 CB 1.329 23 residues pruned to eliminate duplicates Z: 11 16.460 1.766 0.766 0.798 0.900 0.600 CB 1.428 11 residues pruned to eliminate duplicates Z: 38 53.034 1.986 1.233 0.947 0.973 0.459 CB 1.396 38 residues pruned to eliminate duplicates Z: 75 54.973 1.936 1.022 0.813 0.932 0.608 CB 1.334 75 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 8 B: 124 CC for partial structure against native data = 51.42 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.401, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.462, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 752 peaks > 0.5 sigma used to seed fragment search Space for about 199 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 42.844 2.023 0.776 0.939 1.000 0.818 CA 1.443 B: 11 23.094 1.904 0.939 0.874 1.000 0.800 CB 1.439 11 residues pruned to eliminate duplicates C: 17 23.275 2.023 0.460 0.875 1.000 1.000 CA 1.433 D: 19 29.830 1.979 0.812 0.826 0.944 0.778 CB 1.566 17 residues pruned to eliminate duplicates E: 36 39.422 1.893 0.842 0.899 0.971 0.343 CB 1.406 F: 27 38.824 2.067 0.993 0.898 0.885 0.462 CB 1.494 27 residues pruned to eliminate duplicates G: 37 37.703 1.947 0.649 0.932 0.944 0.667 CB 1.447 36 residues pruned to eliminate duplicates H: 34 45.368 2.030 0.979 0.919 0.970 0.667 CB 1.429 34 residues pruned to eliminate duplicates I: 38 47.077 1.979 1.025 0.900 0.973 0.459 CB 1.418 34 residues pruned to eliminate duplicates J: 25 39.964 2.102 0.790 0.933 1.000 0.917 CA 1.513 26 residues pruned to eliminate duplicates K: 16 25.947 2.036 0.539 0.904 1.000 0.800 CA 1.522 16 residues pruned to eliminate duplicates L: 39 47.322 1.969 1.024 0.925 0.947 0.737 CB 1.427 38 residues pruned to eliminate duplicates M: 36 42.578 1.994 0.789 0.894 1.000 0.857 CA 1.447 36 residues pruned to eliminate duplicates N: 18 26.786 2.012 0.486 0.875 1.000 0.941 CA 1.580 18 residues pruned to eliminate duplicates O: 37 40.069 1.963 0.730 0.943 0.972 0.722 CB 1.402 37 residues pruned to eliminate duplicates P: 17 24.853 1.973 0.581 0.890 1.000 0.875 CA 1.433 17 residues pruned to eliminate duplicates Q: 9 5.701 1.842 0.176 0.509 1.000 0.500 CA 0.922 R: 17 29.769 2.057 0.724 0.867 0.938 0.812 CA 1.638 17 residues pruned to eliminate duplicates S: 27 34.220 1.991 0.796 0.903 0.962 0.654 CB 1.392 27 residues pruned to eliminate duplicates T: 30 36.941 2.022 0.606 0.927 0.966 0.862 CA 1.533 30 residues pruned to eliminate duplicates U: 20 27.502 1.833 0.954 0.859 0.895 0.737 CA 1.449 20 residues pruned to eliminate duplicates V: 37 40.829 1.920 0.874 0.902 1.000 0.667 CA 1.349 36 residues pruned to eliminate duplicates W: 11 7.802 1.749 0.342 0.467 1.000 0.400 CA 1.088 9 residues pruned to eliminate duplicates X: 36 51.419 2.016 1.201 0.917 0.971 0.657 CB 1.423 40 residues pruned to eliminate duplicates Y: 34 40.698 1.985 0.914 0.921 0.909 0.606 CB 1.444 34 residues pruned to eliminate duplicates Z: 36 36.527 1.949 0.642 0.935 0.971 0.829 CB 1.384 36 residues pruned to eliminate duplicates Z: 36 40.531 1.964 0.706 0.936 1.000 0.686 CB 1.424 36 residues pruned to eliminate duplicates Z: 36 43.117 1.939 0.852 0.949 1.000 0.714 CB 1.400 36 residues pruned to eliminate duplicates Z: 37 38.937 1.938 0.669 0.923 0.944 0.667 CA 1.493 37 residues pruned to eliminate duplicates Z: 8 6.864 1.785 0.193 0.834 0.857 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 12.735 1.764 0.768 0.771 1.000 1.000 CA 1.437 Z: 39 47.956 1.962 0.911 0.935 1.000 0.526 CA 1.446 38 residues pruned to eliminate duplicates Z: 36 34.375 1.936 0.508 0.934 0.971 0.771 CB 1.428 36 residues pruned to eliminate duplicates Z: 12 15.127 1.719 0.839 0.810 1.000 0.727 CB 1.102 Z: 36 42.383 1.940 0.949 0.915 0.943 0.571 CB 1.420 36 residues pruned to eliminate duplicates Z: 35 39.931 1.976 0.725 0.923 0.971 0.706 CB 1.455 35 residues pruned to eliminate duplicates Z: 19 19.590 1.959 0.255 0.840 0.944 0.889 CA 1.484 19 residues pruned to eliminate duplicates Z: 20 28.615 1.890 0.818 0.869 1.000 0.789 CA 1.396 19 residues pruned to eliminate duplicates Z: 35 39.235 1.971 0.596 0.917 1.000 0.824 CA 1.510 35 residues pruned to eliminate duplicates Z: 36 38.387 1.932 0.685 0.917 0.943 0.743 CB 1.491 36 residues pruned to eliminate duplicates Z: 39 41.006 1.926 0.772 0.899 1.000 0.526 CB 1.394 39 residues pruned to eliminate duplicates Z: 37 40.423 1.952 0.648 0.932 1.000 0.694 CB 1.462 37 residues pruned to eliminate duplicates Z: 21 40.191 2.079 0.984 0.952 0.950 0.750 CA 1.580 21 residues pruned to eliminate duplicates Z: 20 28.793 1.865 0.931 0.872 0.947 0.789 CB 1.411 20 residues pruned to eliminate duplicates Z: 35 41.899 1.982 0.763 0.924 1.000 0.853 CB 1.444 35 residues pruned to eliminate duplicates Z: 22 28.318 1.916 0.831 0.931 1.000 0.762 CA 1.231 7 residues pruned to eliminate duplicates Z: 26 36.030 1.911 1.051 0.937 0.960 0.720 CB 1.333 26 residues pruned to eliminate duplicates Z: 36 52.888 2.021 1.104 0.934 0.971 0.514 CA 1.508 36 residues pruned to eliminate duplicates Z: 20 27.871 1.961 0.950 0.894 0.895 0.526 CA 1.340 20 residues pruned to eliminate duplicates Z: 22 23.869 1.949 0.722 0.912 1.000 0.905 CA 1.099 22 residues pruned to eliminate duplicates Z: 37 40.657 1.951 0.635 0.956 0.972 0.833 CB 1.501 37 residues pruned to eliminate duplicates Z: 35 49.096 2.045 1.120 0.939 0.941 0.471 CB 1.434 35 residues pruned to eliminate duplicates Z: 7 4.412 1.875 0.023 0.620 1.000 0.500 CA 0.838 7 residues pruned to eliminate duplicates Z: 19 25.633 1.960 0.629 0.864 0.944 0.778 CB 1.468 19 residues pruned to eliminate duplicates Z: 37 39.979 1.934 0.730 0.923 1.000 0.694 CB 1.399 37 residues pruned to eliminate duplicates Z: 27 35.636 1.925 0.929 0.893 0.962 0.577 CB 1.405 27 residues pruned to eliminate duplicates Z: 36 42.587 1.983 0.762 0.931 1.000 0.686 CB 1.439 36 residues pruned to eliminate duplicates Z: 34 31.986 2.011 0.490 0.942 1.000 0.939 CA 1.289 34 residues pruned to eliminate duplicates Z: 18 30.494 1.956 0.893 0.841 1.000 0.706 CB 1.490 20 residues pruned to eliminate duplicates Z: 38 38.912 1.900 0.742 0.906 1.000 0.568 CB 1.375 37 residues pruned to eliminate duplicates Z: 7 9.041 1.734 0.379 0.804 1.000 0.667 CA 1.184 7 residues pruned to eliminate duplicates Z: 19 23.156 2.022 0.420 0.845 0.944 0.889 CB 1.497 19 residues pruned to eliminate duplicates Z: 37 38.828 1.959 0.607 0.929 0.972 0.750 CB 1.480 37 residues pruned to eliminate duplicates Z: 26 30.356 1.875 0.891 0.917 0.960 0.480 CA 1.258 26 residues pruned to eliminate duplicates Z: 26 26.511 1.910 0.648 0.914 1.000 0.840 CA 1.191 26 residues pruned to eliminate duplicates Z: 28 39.304 2.044 0.834 0.930 0.926 0.741 CB 1.524 28 residues pruned to eliminate duplicates Z: 22 19.446 1.900 0.625 0.888 0.905 0.762 CA 1.094 22 residues pruned to eliminate duplicates Z: 28 33.021 1.860 1.044 0.868 0.926 0.778 CA 1.320 27 residues pruned to eliminate duplicates Z: 37 33.772 1.953 0.602 0.906 1.000 0.944 CA 1.280 37 residues pruned to eliminate duplicates Z: 37 39.588 1.961 0.669 0.939 0.972 0.806 CB 1.441 37 residues pruned to eliminate duplicates Z: 26 25.169 1.877 0.705 0.946 1.000 0.920 CA 1.088 26 residues pruned to eliminate duplicates Z: 26 37.536 1.907 1.072 0.953 1.000 0.760 CB 1.307 26 residues pruned to eliminate duplicates Z: 6 5.157 1.642 0.374 0.782 1.000 0.600 CB 0.797 6 residues pruned to eliminate duplicates Z: 26 38.952 2.079 0.822 0.894 1.000 0.840 CA 1.475 26 residues pruned to eliminate duplicates Z: 27 30.795 1.875 1.018 0.903 0.923 0.692 CB 1.233 27 residues pruned to eliminate duplicates Z: 36 35.638 1.950 0.518 0.919 1.000 0.800 CB 1.435 36 residues pruned to eliminate duplicates Z: 35 37.361 1.934 0.662 0.926 1.000 0.735 CB 1.397 35 residues pruned to eliminate duplicates Z: 39 31.299 1.896 0.411 0.929 1.000 0.842 CA 1.327 39 residues pruned to eliminate duplicates Z: 39 51.590 1.989 1.060 0.931 0.974 0.579 CA 1.465 39 residues pruned to eliminate duplicates Z: 8 7.685 1.514 0.532 0.690 0.857 0.571 CA 1.228 8 residues pruned to eliminate duplicates Z: 36 36.917 1.950 0.572 0.947 0.943 0.714 CA 1.492 36 residues pruned to eliminate duplicates Z: 36 44.080 2.013 0.924 0.938 0.914 0.571 CB 1.463 36 residues pruned to eliminate duplicates Z: 13 9.107 1.478 0.891 0.758 0.750 0.417 CB 0.997 13 residues pruned to eliminate duplicates Z: 26 25.523 1.901 0.603 0.903 1.000 0.880 CA 1.194 26 residues pruned to eliminate duplicates Z: 37 35.540 1.941 0.578 0.934 1.000 0.667 CB 1.349 37 residues pruned to eliminate duplicates Z: 27 23.210 1.816 0.606 0.870 0.923 0.885 CA 1.235 27 residues pruned to eliminate duplicates Z: 19 27.576 1.860 0.865 0.885 1.000 0.667 CB 1.353 19 residues pruned to eliminate duplicates Z: 38 39.681 1.974 0.682 0.933 1.000 0.973 CA 1.370 38 residues pruned to eliminate duplicates Z: 36 44.468 1.933 0.968 0.939 1.000 0.429 CB 1.373 36 residues pruned to eliminate duplicates Z: 23 20.448 1.853 0.491 0.944 1.000 0.909 CA 1.093 23 residues pruned to eliminate duplicates Z: 18 27.618 2.002 0.645 0.829 1.000 0.824 CA 1.531 18 residues pruned to eliminate duplicates Z: 37 32.532 1.892 0.419 0.930 1.000 0.861 CB 1.412 37 residues pruned to eliminate duplicates Z: 11 13.524 1.657 0.557 0.818 0.900 0.500 CA 1.398 11 residues pruned to eliminate duplicates Z: 35 55.267 2.030 1.215 0.938 1.000 0.559 CB 1.465 35 residues pruned to eliminate duplicates Z: 25 29.039 1.842 0.775 0.920 0.958 0.833 CA 1.332 25 residues pruned to eliminate duplicates Z: 37 28.918 1.881 0.349 0.888 0.972 0.806 CA 1.408 37 residues pruned to eliminate duplicates Z: 33 38.182 1.936 0.748 0.904 0.969 0.625 CA 1.466 33 residues pruned to eliminate duplicates Z: 37 41.593 1.976 0.747 0.895 0.972 0.778 CA 1.482 38 residues pruned to eliminate duplicates Z: 26 30.278 1.996 0.493 0.897 0.960 0.880 CA 1.515 26 residues pruned to eliminate duplicates Z: 21 28.904 1.929 0.938 0.857 0.900 0.450 CB 1.415 21 residues pruned to eliminate duplicates Z: 17 35.755 2.009 0.980 0.939 1.000 0.875 CA 1.563 17 residues pruned to eliminate duplicates Z: 8 4.432 1.520 0.300 0.510 0.714 0.571 N 1.175 Z: 22 25.120 1.901 0.673 0.918 1.000 0.714 CA 1.215 22 residues pruned to eliminate duplicates Z: 27 35.756 2.030 0.675 0.948 1.000 0.731 CA 1.424 27 residues pruned to eliminate duplicates Z: 37 35.286 1.914 0.819 0.935 0.944 0.556 CB 1.247 37 residues pruned to eliminate duplicates Z: 9 6.343 1.496 0.015 0.909 1.000 1.000 CA 1.048 9 residues pruned to eliminate duplicates Z: 37 33.004 1.936 0.506 0.832 0.972 0.778 CA 1.457 37 residues pruned to eliminate duplicates Z: 6 2.645 1.313 0.683 0.298 0.800 0.600 N 0.839 Z: 37 35.585 1.918 0.664 0.947 0.972 0.667 CB 1.321 37 residues pruned to eliminate duplicates Z: 10 7.137 1.760 0.251 0.567 0.889 0.333 CA 1.139 10 residues pruned to eliminate duplicates Z: 9 9.386 1.702 0.653 0.476 1.000 0.250 CA 1.208 9 residues pruned to eliminate duplicates Z: 26 34.892 2.000 0.704 0.913 0.960 0.880 CB 1.509 26 residues pruned to eliminate duplicates Z: 16 15.784 1.912 0.502 0.885 1.000 0.867 CA 1.024 16 residues pruned to eliminate duplicates Z: 36 33.723 1.951 0.406 0.928 1.000 0.914 CA 1.455 36 residues pruned to eliminate duplicates 7 1.114 1.229 0.172 0.372 0.667 0.333 CB 0.543 ? Z: 8 3.964 1.573 0.572 0.434 0.714 0.429 CB 0.909 Z: 6 4.185 1.559 0.334 0.727 1.000 0.800 CB 0.733 Z: 6 5.898 1.607 0.505 0.732 0.800 0.600 CB 1.106 6 residues pruned to eliminate duplicates Z: 16 21.159 1.789 0.596 0.878 1.000 0.733 CA 1.388 16 residues pruned to eliminate duplicates Z: 23 29.337 1.868 1.065 0.898 0.909 0.409 CB 1.275 23 residues pruned to eliminate duplicates Z: 26 33.332 1.990 0.673 0.919 0.960 0.800 CB 1.470 26 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 7.069 1.694 0.485 0.373 0.786 0.286 CA 1.095 11 residues pruned to eliminate duplicates Z: 6 4.078 1.491 1.005 0.242 1.000 0.200 CA 0.822 6 residues pruned to eliminate duplicates Z: 9 5.997 1.839 0.194 0.527 1.000 0.500 CA 0.940 9 residues pruned to eliminate duplicates Z: 38 33.556 1.925 0.497 0.896 0.973 0.865 CA 1.409 38 residues pruned to eliminate duplicates Z: 21 20.987 1.811 0.500 0.815 0.900 0.750 CA 1.460 21 residues pruned to eliminate duplicates Z: 36 36.042 1.969 0.525 0.893 0.971 0.800 CA 1.499 36 residues pruned to eliminate duplicates Z: 9 8.999 1.615 0.555 0.633 1.000 0.500 CB 1.118 9 residues pruned to eliminate duplicates Z: 36 36.055 1.930 0.618 0.875 0.971 0.771 CB 1.461 36 residues pruned to eliminate duplicates Z: 33 33.463 1.999 0.646 0.826 0.906 0.781 CB 1.496 33 residues pruned to eliminate duplicates Z: 33 33.141 1.949 0.607 0.824 0.969 0.812 CB 1.458 33 residues pruned to eliminate duplicates Z: 34 30.605 1.970 0.590 0.788 0.909 0.606 CB 1.453 34 residues pruned to eliminate duplicates Z: 33 33.234 2.007 0.605 0.816 0.906 0.719 CB 1.530 33 residues pruned to eliminate duplicates Z: 32 33.833 2.016 0.653 0.825 0.903 0.677 CB 1.524 32 residues pruned to eliminate duplicates Z: 30 39.284 2.051 0.760 0.900 0.931 0.759 CA 1.551 30 residues pruned to eliminate duplicates Z: 36 31.639 1.932 0.586 0.777 0.943 0.657 CB 1.450 36 residues pruned to eliminate duplicates Z: 33 35.898 1.997 0.705 0.874 0.938 0.781 CB 1.446 33 residues pruned to eliminate duplicates Z: 33 33.339 1.968 0.686 0.843 0.906 0.531 CB 1.459 33 residues pruned to eliminate duplicates Z: 32 38.991 2.012 0.755 0.897 0.968 0.806 CB 1.467 32 residues pruned to eliminate duplicates Z: 32 34.009 1.996 0.630 0.827 0.968 0.645 CA 1.462 32 residues pruned to eliminate duplicates Z: 38 36.399 1.926 0.796 0.738 0.946 0.703 CB 1.477 38 residues pruned to eliminate duplicates Z: 33 36.775 1.978 0.803 0.844 0.938 0.656 CB 1.446 33 residues pruned to eliminate duplicates Z: 30 39.151 2.065 0.734 0.897 0.931 0.690 CB 1.561 30 residues pruned to eliminate duplicates Z: 53 45.748 1.983 0.705 0.820 0.962 0.769 CB 1.478 51 residues pruned to eliminate duplicates Z: 32 40.852 1.998 0.658 0.920 1.000 0.742 CA 1.560 32 residues pruned to eliminate duplicates Z: 34 36.416 1.969 0.731 0.862 0.970 0.758 CB 1.408 34 residues pruned to eliminate duplicates Z: 31 34.758 2.013 0.641 0.875 0.933 0.600 CB 1.496 31 residues pruned to eliminate duplicates Z: 31 34.000 2.026 0.564 0.885 0.933 0.867 CB 1.515 31 residues pruned to eliminate duplicates Z: 31 38.167 2.014 0.739 0.906 0.967 0.767 CB 1.463 31 residues pruned to eliminate duplicates Z: 56 44.403 1.979 0.681 0.783 0.945 0.727 CB 1.484 56 residues pruned to eliminate duplicates Z: 33 36.999 1.995 0.710 0.836 0.938 0.594 CB 1.531 33 residues pruned to eliminate duplicates Z: 37 33.706 1.937 0.690 0.817 0.917 0.694 CB 1.421 37 residues pruned to eliminate duplicates Z: 34 38.433 2.000 0.820 0.838 0.939 0.697 CB 1.462 34 residues pruned to eliminate duplicates Z: 34 33.945 1.958 0.636 0.824 0.970 0.697 CB 1.437 34 residues pruned to eliminate duplicates Z: 66 48.874 2.000 0.802 0.765 0.908 0.708 CA 1.465 91 residues pruned to eliminate duplicates Z: 37 39.408 1.949 0.682 0.952 0.944 0.750 CB 1.462 37 residues pruned to eliminate duplicates Z: 36 33.555 1.945 0.643 0.807 0.914 0.686 CA 1.485 36 residues pruned to eliminate duplicates Z: 51 38.137 1.948 0.577 0.839 0.940 0.680 CB 1.395 51 residues pruned to eliminate duplicates Z: 55 36.070 1.892 0.631 0.764 0.926 0.667 CB 1.360 55 residues pruned to eliminate duplicates Z: 98 64.091 1.986 0.744 0.798 0.979 0.835 CA 1.477 85 residues pruned to eliminate duplicates Z: 19 25.178 1.939 0.658 0.839 0.889 0.667 CA 1.550 19 residues pruned to eliminate duplicates Z: 69 46.315 1.959 0.663 0.792 0.926 0.706 CA 1.441 69 residues pruned to eliminate duplicates Z: 68 45.031 1.959 0.614 0.792 0.955 0.761 CA 1.409 68 residues pruned to eliminate duplicates Z: 55 43.469 1.958 0.609 0.800 0.963 0.778 CB 1.499 55 residues pruned to eliminate duplicates Z: 53 43.836 1.983 0.694 0.814 0.923 0.654 CB 1.492 53 residues pruned to eliminate duplicates Z: 56 43.124 1.941 0.586 0.815 1.000 0.709 CA 1.437 54 residues pruned to eliminate duplicates Z: 19 25.854 1.963 0.622 0.859 0.944 0.889 CA 1.491 19 residues pruned to eliminate duplicates Z: 21 26.438 1.986 0.737 0.771 0.900 0.650 CB 1.499 21 residues pruned to eliminate duplicates Z: 18 28.797 2.054 0.604 0.847 1.000 0.824 CB 1.574 18 residues pruned to eliminate duplicates Z: 24 22.547 1.904 0.772 0.687 0.826 0.696 CB 1.422 24 residues pruned to eliminate duplicates Z: 48 34.001 1.919 0.698 0.706 0.915 0.787 CA 1.379 48 residues pruned to eliminate duplicates Z: 38 32.196 1.954 0.679 0.758 0.946 0.811 CA 1.356 38 residues pruned to eliminate duplicates Z: 50 44.831 1.975 0.718 0.813 0.959 0.714 CA 1.500 50 residues pruned to eliminate duplicates Z: 55 48.077 1.969 0.771 0.806 0.963 0.685 CB 1.492 55 residues pruned to eliminate duplicates Z: 73 53.598 1.991 0.760 0.803 0.944 0.764 CA 1.465 73 residues pruned to eliminate duplicates Z: 18 32.962 2.048 0.807 0.892 1.000 0.941 CA 1.552 18 residues pruned to eliminate duplicates Z: 16 7.525 1.793 0.493 0.354 0.733 0.400 CB 1.159 16 residues pruned to eliminate duplicates Z: 34 27.450 1.915 0.658 0.687 0.909 0.758 CA 1.394 34 residues pruned to eliminate duplicates Z: 31 31.148 1.926 0.762 0.744 0.967 0.833 CA 1.394 31 residues pruned to eliminate duplicates Z: 70 41.282 1.913 0.729 0.706 0.913 0.638 CA 1.364 70 residues pruned to eliminate duplicates Z: 21 15.958 1.948 0.327 0.828 0.900 0.800 CA 1.155 21 residues pruned to eliminate duplicates Z: 41 30.158 1.936 0.616 0.696 0.925 0.700 CA 1.378 41 residues pruned to eliminate duplicates Z: 53 41.233 1.959 0.660 0.775 1.000 0.808 CA 1.379 53 residues pruned to eliminate duplicates Z: 25 22.456 1.891 0.634 0.720 0.958 0.792 CA 1.268 25 residues pruned to eliminate duplicates Z: 23 23.464 1.955 0.675 0.733 0.955 0.773 CA 1.298 23 residues pruned to eliminate duplicates Z: 23 16.558 1.707 0.684 0.670 0.909 0.545 CA 1.155 23 residues pruned to eliminate duplicates Z: 22 25.462 1.973 0.689 0.810 0.952 0.857 CA 1.336 22 residues pruned to eliminate duplicates Z: 25 26.822 1.921 0.775 0.734 0.917 0.750 CA 1.419 25 residues pruned to eliminate duplicates Z: 20 26.632 1.978 0.662 0.846 1.000 0.947 CA 1.380 20 residues pruned to eliminate duplicates Z: 18 18.696 1.865 0.804 0.630 0.824 0.647 CA 1.449 18 residues pruned to eliminate duplicates Z: 47 38.855 1.967 0.756 0.698 0.957 0.783 CA 1.448 47 residues pruned to eliminate duplicates Z: 22 24.148 1.944 0.640 0.804 1.000 0.857 CA 1.268 22 residues pruned to eliminate duplicates Z: 24 23.618 1.875 0.542 0.711 1.000 0.739 CA 1.407 24 residues pruned to eliminate duplicates Z: 45 38.924 1.987 0.741 0.713 0.955 0.727 CA 1.465 45 residues pruned to eliminate duplicates Z: 79 48.043 1.965 0.686 0.750 0.949 0.795 CA 1.385 79 residues pruned to eliminate duplicates Z: 32 24.289 1.892 0.717 0.653 0.871 0.548 CA 1.337 32 residues pruned to eliminate duplicates Z: 28 22.206 1.878 0.653 0.660 0.889 0.630 CA 1.336 28 residues pruned to eliminate duplicates Z: 25 24.924 1.859 0.945 0.750 0.875 0.667 CA 1.286 25 residues pruned to eliminate duplicates Z: 83 53.397 1.944 0.827 0.716 0.951 0.683 CA 1.436 83 residues pruned to eliminate duplicates Z: 54 40.458 1.977 0.727 0.761 0.962 0.755 CA 1.341 54 residues pruned to eliminate duplicates Z: 61 39.075 1.937 0.706 0.721 0.950 0.600 CA 1.316 61 residues pruned to eliminate duplicates Z: 105 59.275 1.953 0.718 0.724 0.942 0.702 CB 1.502 105 residues pruned to eliminate duplicates Z: 27 25.483 1.944 0.647 0.609 0.923 0.654 CA 1.524 27 residues pruned to eliminate duplicates Z: 52 40.458 1.954 0.787 0.721 0.941 0.686 CB 1.413 52 residues pruned to eliminate duplicates Z: 32 26.330 1.889 0.696 0.701 0.839 0.581 CB 1.466 32 residues pruned to eliminate duplicates Z: 81 50.119 1.918 0.920 0.711 0.925 0.625 CB 1.358 81 residues pruned to eliminate duplicates Z: 27 26.233 1.961 0.638 0.639 0.923 0.731 CA 1.524 27 residues pruned to eliminate duplicates Z: 25 28.063 1.982 0.662 0.690 0.958 0.708 CA 1.525 25 residues pruned to eliminate duplicates Z: 34 26.004 1.898 0.781 0.574 0.909 0.758 CA 1.372 34 residues pruned to eliminate duplicates Z: 33 27.103 1.963 0.595 0.685 1.000 0.844 CA 1.291 33 residues pruned to eliminate duplicates Z: 25 30.127 1.963 0.757 0.729 0.958 0.833 CA 1.514 25 residues pruned to eliminate duplicates Z: 19 25.944 2.005 0.827 0.678 0.944 0.667 CB 1.501 19 residues pruned to eliminate duplicates Z: 60 45.847 1.932 0.865 0.737 0.966 0.610 CB 1.386 60 residues pruned to eliminate duplicates Z: 24 24.528 1.921 0.678 0.602 0.957 0.609 CB 1.505 24 residues pruned to eliminate duplicates Z: 19 24.628 1.987 0.606 0.736 1.000 0.889 CB 1.472 19 residues pruned to eliminate duplicates Z: 33 31.495 2.008 0.635 0.743 0.938 0.750 CA 1.455 33 residues pruned to eliminate duplicates Z: 36 31.398 1.943 0.734 0.695 0.914 0.571 CB 1.441 36 residues pruned to eliminate duplicates Z: 37 38.853 1.959 0.869 0.795 0.944 0.806 CA 1.446 37 residues pruned to eliminate duplicates Z: 28 37.456 2.080 0.778 0.840 0.963 0.630 CB 1.511 28 residues pruned to eliminate duplicates Z: 39 45.906 2.021 0.862 0.870 0.974 0.737 CA 1.484 39 residues pruned to eliminate duplicates Z: 40 40.688 2.009 0.758 0.807 0.949 0.615 CB 1.488 40 residues pruned to eliminate duplicates Z: 63 50.538 1.965 0.917 0.754 0.952 0.581 CB 1.428 63 residues pruned to eliminate duplicates Z: 43 42.029 1.915 0.853 0.800 0.976 0.738 CA 1.439 35 residues pruned to eliminate duplicates Z: 37 41.511 1.938 0.769 0.910 0.972 0.639 CA 1.472 37 residues pruned to eliminate duplicates Z: 27 41.041 2.083 0.985 0.900 0.962 0.577 CB 1.447 27 residues pruned to eliminate duplicates Z: 37 44.561 2.029 0.969 0.781 0.972 0.472 CB 1.493 37 residues pruned to eliminate duplicates Z: 36 35.212 1.980 0.979 0.769 0.943 0.429 CB 1.270 36 residues pruned to eliminate duplicates Z: 59 55.827 1.991 1.006 0.835 0.966 0.621 CB 1.424 72 residues pruned to eliminate duplicates Z: 38 47.401 1.967 1.025 0.888 0.973 0.568 CB 1.449 26 residues pruned to eliminate duplicates Z: 15 13.040 1.792 0.914 0.810 0.714 0.500 CA 1.086 15 residues pruned to eliminate duplicates Z: 49 52.122 1.978 1.036 0.807 0.979 0.583 CB 1.460 49 residues pruned to eliminate duplicates Z: 14 15.776 1.863 0.823 0.762 0.769 0.462 CA 1.327 14 residues pruned to eliminate duplicates Z: 46 44.255 1.990 0.981 0.803 0.911 0.533 CB 1.410 46 residues pruned to eliminate duplicates Z: 40 46.477 1.997 1.056 0.846 0.949 0.513 CB 1.420 40 residues pruned to eliminate duplicates Z: 36 42.827 1.969 1.033 0.938 0.943 0.457 CB 1.333 36 residues pruned to eliminate duplicates Z: 51 47.082 1.951 1.022 0.760 0.960 0.480 CB 1.395 51 residues pruned to eliminate duplicates Z: 24 32.102 1.860 1.011 0.841 0.957 0.478 CB 1.395 23 residues pruned to eliminate duplicates Z: 23 31.697 1.905 0.930 0.911 1.000 0.727 CA 1.302 23 residues pruned to eliminate duplicates Z: 50 43.750 1.948 0.958 0.740 0.918 0.490 CB 1.439 50 residues pruned to eliminate duplicates Z: 40 49.599 1.995 1.154 0.848 0.974 0.641 CB 1.407 40 residues pruned to eliminate duplicates Z: 39 52.987 2.010 1.204 0.864 0.974 0.737 CB 1.461 39 residues pruned to eliminate duplicates Z: 27 31.983 1.887 1.083 0.752 1.000 0.538 CA 1.274 27 residues pruned to eliminate duplicates Z: 24 35.319 1.903 1.057 0.824 1.000 0.565 CB 1.421 24 residues pruned to eliminate duplicates Z: 13 13.312 1.628 0.653 0.692 1.000 0.667 CB 1.199 13 residues pruned to eliminate duplicates Z: 12 13.921 1.695 0.881 0.688 0.909 0.455 CB 1.219 12 residues pruned to eliminate duplicates Z: 38 47.170 1.976 1.159 0.943 0.946 0.514 CB 1.332 38 residues pruned to eliminate duplicates 136 residues left after pruning, divided into chains as follows: A: 11 B: 125 CC for partial structure against native data = 51.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.400, Connect. = 0.660 for dens.mod. cycle 1 = 0.306, Contrast = 0.463, Connect. = 0.691 for dens.mod. cycle 2 = 0.309, Contrast = 0.613, Connect. = 0.742 for dens.mod. cycle 3 = 0.308, Contrast = 0.582, Connect. = 0.737 for dens.mod. cycle 4 = 0.309, Contrast = 0.614, Connect. = 0.742 for dens.mod. cycle 5 = 0.308, Contrast = 0.600, Connect. = 0.741 for dens.mod. cycle 6 = 0.309, Contrast = 0.610, Connect. = 0.742 for dens.mod. cycle 7 = 0.309, Contrast = 0.604, Connect. = 0.742 for dens.mod. cycle 8 = 0.309, Contrast = 0.607, Connect. = 0.742 for dens.mod. cycle 9 = 0.309, Contrast = 0.603, Connect. = 0.742 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.11 - 4.03 - 3.32 - 3.05 - 2.85 - 2.69 - 2.56 - 2.46 - 2.37 - 2.29 0.643 0.755 0.823 0.664 0.612 0.669 0.678 0.668 0.678 0.666 0.762 0.895 0.971 0.819 0.759 0.847 0.849 0.834 0.852 0.876 N 827 820 838 821 819 841 844 783 819 812 Estimated mean FOM = 0.686 Pseudo-free CC = 70.12 % Best trace (cycle 3 with CC 51.42%) was saved as ./2etd-2.3-parrot-noncs/2etd-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.3 - FFTs and peak-searches 3.0 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 248.7 - Tripeptide search 2428.3 - Chain tracing 0.0 - NCS analysis 2.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:12:38 Total time: 2683.82 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 44.95 Used memory is bytes: 21334696