++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:43:02 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: ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.ins Phases from ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.phi Native data from ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.hkl Listing output to ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.lst Phases output to ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.phs Poly-Ala trace output to ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.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 21 21 21 Allowed origin shift code: 4 13899 Reflections read from file ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.phi 13899 Reflections read from file ./2ia7-1.7-parrot-hancs/2ia7-1.7-parrot-hancs.hkl 13899 Unique data, highest resolution = 1.651 Angstroms Anisotropic scaling: intensities multiplied by 0.001432h^2 -0.000517k^2 -0.000174l^2 +0.000000kl +0.000000hl +0.000000hk 86 Reflections with d > 1.851 and 0 in range 1.851 > d > 1.651 added Density sharpening factor set to 1.27 Fourier grid = 128 x 128 x 30 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.667 = 0.300, Contrast = 0.204, Connect. = 0.724 for dens.mod. cycle 1 = 0.300, Contrast = 0.255, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.334, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.381, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.415, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.439, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.456, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.469, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.479, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.487, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 952 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 125 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.071 1.992 0.648 0.875 1.000 0.733 CB 1.548 B: 14 27.719 2.049 0.761 0.903 1.000 0.692 CB 1.519 15 residues pruned to eliminate duplicates C: 16 27.143 1.995 0.712 0.909 0.933 0.600 CB 1.560 15 residues pruned to eliminate duplicates D: 18 22.762 1.878 0.537 0.888 1.000 0.765 CB 1.378 18 residues pruned to eliminate duplicates E: 16 29.844 1.970 0.741 0.920 1.000 0.800 CB 1.582 16 residues pruned to eliminate duplicates F: 11 21.039 2.041 0.767 0.738 1.000 0.900 CB 1.490 G: 12 13.325 1.836 0.894 0.702 0.909 0.818 CB 1.057 12 residues pruned to eliminate duplicates H: 14 30.459 2.005 0.909 0.918 1.000 0.538 CB 1.556 14 residues pruned to eliminate duplicates I: 17 23.117 1.953 0.592 0.856 0.875 0.375 CB 1.567 16 residues pruned to eliminate duplicates J: 7 7.923 1.812 0.839 0.488 0.833 0.500 N 1.179 K: 17 24.219 1.850 0.505 0.929 1.000 0.812 CA 1.522 L: 19 26.212 1.893 0.447 0.924 1.000 0.944 CB 1.584 17 residues pruned to eliminate duplicates M: 18 28.794 1.872 0.715 0.907 1.000 0.647 CB 1.546 19 residues pruned to eliminate duplicates N: 10 14.686 1.785 0.508 0.832 1.000 0.667 O 1.365 10 residues pruned to eliminate duplicates O: 27 26.417 1.975 0.890 0.578 0.962 0.615 CB 1.339 18 residues pruned to eliminate duplicates P: 26 25.073 1.990 0.895 0.568 0.920 0.760 CB 1.354 26 residues pruned to eliminate duplicates Q: 18 26.835 1.893 0.541 0.906 1.000 0.882 CA 1.587 18 residues pruned to eliminate duplicates R: 17 25.322 1.900 0.474 0.939 1.000 1.000 C 1.571 17 residues pruned to eliminate duplicates S: 16 27.845 1.914 0.704 0.895 1.000 0.800 CB 1.580 16 residues pruned to eliminate duplicates T: 14 14.525 1.756 0.973 0.568 0.846 0.615 CB 1.287 14 residues pruned to eliminate duplicates U: 13 21.626 2.048 0.673 0.658 1.000 0.417 CB 1.574 14 residues pruned to eliminate duplicates V: 20 25.369 1.811 0.617 0.870 0.947 0.737 CB 1.532 19 residues pruned to eliminate duplicates W: 17 23.960 1.922 0.355 0.886 1.000 0.875 CB 1.661 17 residues pruned to eliminate duplicates X: 8 14.761 1.977 0.686 0.786 1.000 0.857 CB 1.302 8 residues pruned to eliminate duplicates Y: 17 25.054 1.893 0.576 0.906 1.000 0.875 CB 1.494 17 residues pruned to eliminate duplicates Z: 12 7.761 1.676 0.728 0.400 0.818 0.364 N 1.097 12 residues pruned to eliminate duplicates Z: 14 25.960 2.036 0.540 0.927 1.000 0.923 CB 1.609 14 residues pruned to eliminate duplicates Z: 24 30.377 1.978 0.878 0.650 0.957 0.696 CB 1.550 26 residues pruned to eliminate duplicates Z: 17 31.559 1.970 0.797 0.912 1.000 0.500 CB 1.579 17 residues pruned to eliminate duplicates Z: 18 22.564 1.844 0.336 0.905 1.000 0.824 CA 1.581 18 residues pruned to eliminate duplicates Z: 15 24.880 2.003 0.565 0.917 1.000 0.786 CB 1.497 15 residues pruned to eliminate duplicates Z: 12 14.493 1.614 0.621 0.895 0.909 0.818 CA 1.318 12 residues pruned to eliminate duplicates Z: 16 28.290 1.883 0.752 0.928 1.000 0.667 C 1.550 16 residues pruned to eliminate duplicates Z: 23 28.063 1.897 0.746 0.742 0.955 0.409 CB 1.525 19 residues pruned to eliminate duplicates Z: 14 16.195 1.968 0.383 0.614 1.000 0.538 CB 1.481 14 residues pruned to eliminate duplicates Z: 18 19.129 1.880 0.729 0.522 0.941 0.765 N 1.484 18 residues pruned to eliminate duplicates Z: 15 23.935 1.939 0.661 0.885 1.000 0.786 CB 1.434 15 residues pruned to eliminate duplicates Z: 15 8.416 1.588 0.930 0.402 0.857 0.643 CA 0.950 Z: 11 14.120 1.972 0.611 0.520 0.900 0.600 CA 1.531 11 residues pruned to eliminate duplicates Z: 13 21.118 1.851 1.082 0.647 0.917 0.833 CB 1.505 13 residues pruned to eliminate duplicates Z: 16 16.416 1.795 0.862 0.601 0.867 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 17 23.782 1.882 0.428 0.927 1.000 1.000 CB 1.550 17 residues pruned to eliminate duplicates 6 0.543 1.139 -0.005 0.484 0.800 0.800 CB 0.272 ? Z: 13 12.844 1.835 0.685 0.583 0.917 0.750 CB 1.208 13 residues pruned to eliminate duplicates Z: 15 28.930 2.025 0.925 0.926 0.929 0.500 CB 1.497 15 residues pruned to eliminate duplicates Z: 14 13.807 1.895 0.831 0.588 0.846 0.769 CB 1.198 12 residues pruned to eliminate duplicates Z: 22 27.732 1.894 0.734 0.735 0.952 0.810 CB 1.567 19 residues pruned to eliminate duplicates Z: 15 25.309 2.014 0.630 0.891 1.000 0.643 CB 1.481 15 residues pruned to eliminate duplicates Z: 7 7.372 1.746 -0.047 0.839 1.000 0.833 CA 1.351 7 residues pruned to eliminate duplicates Z: 12 5.879 1.460 0.377 0.490 0.909 0.545 CB 0.980 Z: 19 11.311 1.638 0.773 0.472 0.889 0.722 CB 1.063 12 residues pruned to eliminate duplicates Z: 16 9.019 1.772 0.259 0.385 0.800 0.333 N 1.474 16 residues pruned to eliminate duplicates Z: 6 3.446 1.539 0.577 0.382 0.600 0.200 C 1.199 Z: 14 15.827 1.889 0.835 0.470 0.923 0.615 N 1.415 14 residues pruned to eliminate duplicates Z: 7 5.023 1.447 0.361 0.399 1.000 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 14 22.084 1.946 1.077 0.618 0.923 0.769 N 1.469 14 residues pruned to eliminate duplicates Z: 12 20.662 1.944 1.003 0.739 0.909 0.909 CB 1.420 12 residues pruned to eliminate duplicates Z: 12 18.262 1.697 1.128 0.659 0.909 0.727 N 1.447 12 residues pruned to eliminate duplicates Z: 16 20.751 1.885 0.658 0.788 0.933 0.933 CB 1.427 16 residues pruned to eliminate duplicates Z: 20 9.853 1.681 0.715 0.379 0.895 0.579 CB 0.996 20 residues pruned to eliminate duplicates 6 1.839 1.296 0.242 0.100 1.000 0.600 CA 0.852 ? Z: 18 27.976 1.927 0.839 0.816 1.000 0.588 CB 1.455 18 residues pruned to eliminate duplicates Z: 8 2.342 1.532 -0.117 0.454 0.714 0.714 CB 0.959 Z: 6 10.342 1.878 0.774 0.619 1.000 0.800 N 1.241 6 residues pruned to eliminate duplicates Z: 10 4.147 1.414 0.333 0.357 1.000 0.667 CA 0.856 10 residues pruned to eliminate duplicates Z: 14 15.883 1.979 0.715 0.440 0.923 0.538 CB 1.497 14 residues pruned to eliminate duplicates 81 residues left after pruning, divided into chains as follows: A: 19 B: 6 C: 24 D: 32 CC for partial structure against native data = 33.80 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.434, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 793 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 45.252 2.467 0.660 0.924 1.000 0.867 CB 2.005 B: 16 53.313 2.515 0.943 0.915 1.000 0.800 CB 1.991 16 residues pruned to eliminate duplicates C: 18 45.281 2.288 0.824 0.883 1.000 0.824 CB 1.903 18 residues pruned to eliminate duplicates D: 16 50.989 2.480 0.865 0.931 1.000 0.800 CB 1.989 16 residues pruned to eliminate duplicates E: 17 51.685 2.435 0.943 0.917 1.000 0.812 CB 1.928 17 residues pruned to eliminate duplicates F: 16 59.344 2.487 1.182 0.937 1.000 0.933 CB 1.965 16 residues pruned to eliminate duplicates G: 16 54.407 2.488 0.948 0.947 1.000 1.000 CB 2.003 16 residues pruned to eliminate duplicates H: 16 58.581 2.498 1.164 0.921 1.000 0.933 CB 1.970 16 residues pruned to eliminate duplicates I: 16 46.858 2.468 0.702 0.927 1.000 1.000 CB 2.017 16 residues pruned to eliminate duplicates J: 17 49.598 2.421 0.858 0.898 1.000 0.812 CA 1.971 16 residues pruned to eliminate duplicates K: 16 57.530 2.502 1.084 0.938 1.000 0.733 CB 1.981 17 residues pruned to eliminate duplicates L: 21 39.202 2.234 0.724 0.865 0.950 0.700 CB 1.754 M: 28 37.098 2.231 0.869 0.557 0.963 0.741 CB 1.682 N: 29 35.603 2.227 0.773 0.575 0.964 0.786 CB 1.644 27 residues pruned to eliminate duplicates O: 20 40.712 2.268 0.785 0.884 0.947 0.895 CB 1.761 21 residues pruned to eliminate duplicates P: 24 41.388 2.205 0.772 0.860 0.957 0.652 CB 1.698 20 residues pruned to eliminate duplicates Q: 17 54.019 2.420 1.063 0.912 1.000 0.812 CB 1.916 16 residues pruned to eliminate duplicates R: 27 36.790 2.260 0.900 0.573 0.962 0.731 CB 1.630 27 residues pruned to eliminate duplicates S: 23 44.002 2.248 0.829 0.851 0.955 0.773 CA 1.769 23 residues pruned to eliminate duplicates T: 17 59.161 2.426 1.229 0.931 1.000 0.875 CB 1.912 17 residues pruned to eliminate duplicates U: 62 62.435 2.237 0.917 0.646 0.951 0.787 CB 1.711 56 residues pruned to eliminate duplicates V: 28 35.664 2.217 0.863 0.561 0.926 0.778 CB 1.691 28 residues pruned to eliminate duplicates W: 27 37.872 2.246 1.028 0.582 0.923 0.692 CB 1.632 26 residues pruned to eliminate duplicates X: 19 48.734 2.307 0.908 0.922 1.000 0.833 CB 1.834 19 residues pruned to eliminate duplicates Y: 12 25.807 2.282 1.062 0.696 0.818 0.727 CA 1.690 12 residues pruned to eliminate duplicates Z: 51 50.364 2.196 0.745 0.640 0.960 0.720 CB 1.699 51 residues pruned to eliminate duplicates Z: 21 32.643 2.218 0.512 0.854 0.950 0.800 CB 1.692 21 residues pruned to eliminate duplicates Z: 19 43.336 2.271 0.697 0.932 1.000 1.000 CB 1.850 19 residues pruned to eliminate duplicates Z: 16 53.954 2.505 0.922 0.942 1.000 1.000 CB 2.006 16 residues pruned to eliminate duplicates Z: 22 50.118 2.403 0.883 0.779 1.000 0.762 CB 1.889 22 residues pruned to eliminate duplicates Z: 68 53.115 2.145 0.757 0.604 0.970 0.806 CB 1.608 61 residues pruned to eliminate duplicates Z: 16 25.950 2.169 0.854 0.587 0.933 0.600 CB 1.642 16 residues pruned to eliminate duplicates Z: 15 24.627 2.164 0.981 0.623 0.786 0.500 CB 1.741 15 residues pruned to eliminate duplicates Z: 16 46.916 2.481 0.735 0.934 1.000 0.933 CB 1.962 16 residues pruned to eliminate duplicates Z: 20 40.937 2.263 0.645 0.921 1.000 0.842 CB 1.775 20 residues pruned to eliminate duplicates Z: 20 44.311 2.248 0.821 0.887 1.000 0.895 CB 1.790 27 residues pruned to eliminate duplicates Z: 29 35.975 2.172 0.785 0.619 0.929 0.750 CB 1.688 29 residues pruned to eliminate duplicates Z: 14 25.339 2.257 0.966 0.591 0.923 0.923 CB 1.573 14 residues pruned to eliminate duplicates Z: 62 50.931 2.179 0.921 0.594 0.885 0.623 CB 1.609 61 residues pruned to eliminate duplicates Z: 23 37.386 2.227 0.565 0.853 0.955 0.727 CB 1.771 23 residues pruned to eliminate duplicates Z: 44 42.146 2.202 0.807 0.516 0.953 0.721 CB 1.668 44 residues pruned to eliminate duplicates Z: 19 31.053 2.272 0.305 0.909 1.000 0.944 CB 1.753 19 residues pruned to eliminate duplicates Z: 55 55.004 2.279 0.861 0.612 0.926 0.796 CB 1.714 54 residues pruned to eliminate duplicates Z: 20 37.543 2.210 0.764 0.876 0.947 0.895 CB 1.696 20 residues pruned to eliminate duplicates Z: 13 19.230 2.166 0.716 0.536 0.917 0.583 CB 1.573 13 residues pruned to eliminate duplicates Z: 31 31.371 2.141 0.785 0.527 0.900 0.667 CB 1.622 31 residues pruned to eliminate duplicates Z: 26 44.353 2.283 0.945 0.625 0.960 0.800 CA 1.851 26 residues pruned to eliminate duplicates Z: 27 40.078 2.315 0.929 0.627 0.923 0.692 CB 1.692 27 residues pruned to eliminate duplicates Z: 24 39.734 2.253 0.905 0.716 0.913 0.783 CB 1.738 24 residues pruned to eliminate duplicates Z: 20 35.400 2.227 0.492 0.894 1.000 0.895 CB 1.753 20 residues pruned to eliminate duplicates Z: 17 55.328 2.374 1.000 0.939 1.000 0.812 CA 2.023 17 residues pruned to eliminate duplicates Z: 36 40.738 2.178 1.070 0.497 0.914 0.686 CB 1.675 36 residues pruned to eliminate duplicates Z: 44 40.545 1.994 0.864 0.622 0.930 0.698 CB 1.594 36 residues pruned to eliminate duplicates Z: 20 36.661 2.240 0.677 0.868 0.947 0.895 CA 1.728 20 residues pruned to eliminate duplicates Z: 37 37.662 2.135 0.707 0.635 0.944 0.694 CB 1.607 37 residues pruned to eliminate duplicates Z: 14 24.137 2.142 1.041 0.660 0.923 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 9 10.715 1.946 0.740 0.433 0.750 0.750 CB 1.599 9 residues pruned to eliminate duplicates Z: 64 50.914 2.204 0.721 0.597 0.937 0.667 CB 1.646 64 residues pruned to eliminate duplicates Z: 19 45.748 2.249 1.014 0.944 1.000 0.722 CB 1.648 19 residues pruned to eliminate duplicates Z: 18 15.769 2.002 0.518 0.465 0.882 0.588 CB 1.477 18 residues pruned to eliminate duplicates Z: 20 40.110 2.252 0.597 0.919 1.000 0.947 CA 1.803 20 residues pruned to eliminate duplicates Z: 27 40.076 2.247 0.680 0.764 0.962 0.769 CB 1.714 27 residues pruned to eliminate duplicates Z: 20 41.891 2.181 0.806 0.921 1.000 0.842 CB 1.717 29 residues pruned to eliminate duplicates Z: 63 51.952 2.182 0.773 0.619 0.919 0.774 CB 1.658 63 residues pruned to eliminate duplicates Z: 37 39.613 2.142 0.667 0.653 0.972 0.694 CB 1.649 37 residues pruned to eliminate duplicates Z: 34 37.214 2.097 0.719 0.666 0.939 0.727 CB 1.641 34 residues pruned to eliminate duplicates Z: 24 33.427 2.153 0.517 0.896 0.913 0.913 CA 1.674 24 residues pruned to eliminate duplicates Z: 49 39.383 2.046 0.781 0.590 0.896 0.708 CB 1.597 49 residues pruned to eliminate duplicates Z: 47 60.321 2.338 0.862 0.669 0.957 0.761 CB 1.827 45 residues pruned to eliminate duplicates Z: 28 36.147 2.160 0.690 0.767 0.926 0.778 CB 1.624 28 residues pruned to eliminate duplicates Z: 16 57.405 2.464 1.156 0.935 1.000 0.800 CB 1.945 16 residues pruned to eliminate duplicates Z: 37 44.313 2.183 0.856 0.669 0.944 0.778 CB 1.651 37 residues pruned to eliminate duplicates Z: 22 45.610 2.365 0.660 0.786 1.000 0.810 CB 1.972 22 residues pruned to eliminate duplicates Z: 27 18.780 1.974 0.514 0.482 0.846 0.462 CB 1.484 27 residues pruned to eliminate duplicates Z: 21 33.748 2.234 0.516 0.854 0.950 0.800 CA 1.732 21 residues pruned to eliminate duplicates Z: 6 9.360 2.078 0.186 0.667 1.000 0.400 CA 1.455 6 residues pruned to eliminate duplicates Z: 39 39.845 2.092 0.679 0.653 1.000 0.711 CB 1.595 39 residues pruned to eliminate duplicates Z: 19 46.471 2.282 0.920 0.931 1.000 0.833 CB 1.747 19 residues pruned to eliminate duplicates Z: 27 39.043 2.271 0.757 0.606 1.000 0.769 CB 1.735 27 residues pruned to eliminate duplicates Z: 15 41.303 2.370 0.697 0.869 1.000 0.857 CB 2.004 15 residues pruned to eliminate duplicates Z: 61 44.299 2.124 0.747 0.560 0.983 0.750 CB 1.479 54 residues pruned to eliminate duplicates Z: 21 13.001 1.850 0.701 0.415 0.850 0.450 CB 1.188 21 residues pruned to eliminate duplicates Z: 14 24.287 2.160 1.000 0.539 0.923 0.615 CA 1.625 14 residues pruned to eliminate duplicates Z: 14 9.039 1.706 0.334 0.396 0.846 0.615 CB 1.453 14 residues pruned to eliminate duplicates Z: 26 31.936 2.126 0.629 0.707 0.960 0.720 CB 1.591 26 residues pruned to eliminate duplicates Z: 19 37.710 2.206 0.864 0.796 1.000 0.833 CB 1.667 19 residues pruned to eliminate duplicates Z: 22 44.198 2.379 0.801 0.764 0.952 0.810 CB 1.871 22 residues pruned to eliminate duplicates Z: 13 18.719 1.866 0.731 0.698 1.000 0.667 CB 1.396 13 residues pruned to eliminate duplicates Z: 25 26.746 1.863 0.817 0.660 1.000 0.667 CB 1.390 24 residues pruned to eliminate duplicates Z: 28 36.627 2.132 0.698 0.714 1.000 0.741 CB 1.604 28 residues pruned to eliminate duplicates Z: 17 48.712 2.273 1.043 0.940 1.000 0.562 CB 1.821 17 residues pruned to eliminate duplicates Z: 10 14.844 2.102 1.081 0.526 0.889 0.778 CB 1.241 10 residues pruned to eliminate duplicates 6 1.657 1.057 0.599 0.482 0.800 0.600 CB 0.558 ? Z: 17 28.633 2.223 0.833 0.621 0.938 0.750 CA 1.672 17 residues pruned to eliminate duplicates Z: 11 12.055 1.905 0.755 0.447 0.900 0.500 CB 1.337 11 residues pruned to eliminate duplicates Z: 7 8.164 2.036 0.137 0.367 1.000 0.333 CA 1.662 7 residues pruned to eliminate duplicates Z: 8 10.116 1.698 0.450 0.631 1.000 0.571 CA 1.373 8 residues pruned to eliminate duplicates Z: 24 47.231 2.319 1.043 0.739 0.957 0.783 CB 1.753 24 residues pruned to eliminate duplicates Z: 19 36.991 2.238 0.781 0.830 0.944 0.833 CB 1.741 19 residues pruned to eliminate duplicates Z: 15 47.335 2.479 0.981 0.886 1.000 0.643 CB 1.859 15 residues pruned to eliminate duplicates Z: 32 34.805 2.007 0.678 0.699 1.000 0.871 CB 1.548 32 residues pruned to eliminate duplicates Z: 13 23.321 2.070 0.863 0.703 0.917 0.833 CA 1.583 13 residues pruned to eliminate duplicates Z: 9 19.350 2.147 1.251 0.787 0.750 0.250 CB 1.467 9 residues pruned to eliminate duplicates Z: 7 4.761 1.659 0.865 0.527 0.833 0.833 CB 0.734 Z: 15 29.313 2.227 0.835 0.554 1.000 0.500 CB 1.818 15 residues pruned to eliminate duplicates Z: 16 41.762 2.397 0.928 0.727 0.933 0.667 CA 2.038 16 residues pruned to eliminate duplicates Z: 16 35.912 2.295 0.714 0.772 1.000 0.667 CA 1.852 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 42 38.245 2.116 0.599 0.618 0.951 0.561 CB 1.661 42 residues pruned to eliminate duplicates Z: 36 36.959 2.177 0.642 0.634 0.914 0.600 CB 1.685 36 residues pruned to eliminate duplicates Z: 37 34.079 2.109 0.546 0.582 0.972 0.583 CB 1.655 37 residues pruned to eliminate duplicates Z: 22 36.203 2.184 0.775 0.790 0.952 0.762 CA 1.659 28 residues pruned to eliminate duplicates Z: 19 39.661 2.292 0.644 0.913 1.000 0.778 CB 1.755 19 residues pruned to eliminate duplicates Z: 22 36.642 2.214 0.810 0.802 0.905 0.810 CB 1.694 22 residues pruned to eliminate duplicates Z: 39 36.687 2.094 0.772 0.604 0.921 0.711 CB 1.578 39 residues pruned to eliminate duplicates Z: 20 44.190 2.199 0.931 0.878 1.000 0.789 CB 1.732 20 residues pruned to eliminate duplicates Z: 37 40.551 2.164 0.744 0.656 0.944 0.750 CB 1.640 37 residues pruned to eliminate duplicates Z: 36 41.784 2.173 0.696 0.655 0.971 0.714 CB 1.708 36 residues pruned to eliminate duplicates Z: 27 30.161 2.011 0.770 0.697 0.923 0.731 CB 1.504 22 residues pruned to eliminate duplicates Z: 20 45.533 2.239 0.858 0.928 1.000 0.947 CB 1.758 27 residues pruned to eliminate duplicates Z: 20 39.267 2.285 0.630 0.911 1.000 0.842 CB 1.715 20 residues pruned to eliminate duplicates Z: 44 36.831 2.026 0.786 0.572 0.953 0.744 CB 1.519 36 residues pruned to eliminate duplicates Z: 20 46.095 2.179 1.016 0.928 1.000 0.789 CB 1.685 20 residues pruned to eliminate duplicates Z: 38 33.867 2.126 0.704 0.578 0.919 0.595 CB 1.552 44 residues pruned to eliminate duplicates Z: 20 43.273 2.239 0.708 0.929 1.000 0.842 CB 1.817 22 residues pruned to eliminate duplicates Z: 7 9.732 1.952 0.931 0.486 0.833 0.333 CB 1.283 7 residues pruned to eliminate duplicates Z: 37 42.172 2.155 0.824 0.636 0.944 0.778 CB 1.666 37 residues pruned to eliminate duplicates Z: 33 39.138 2.162 0.690 0.670 0.969 0.688 CB 1.670 33 residues pruned to eliminate duplicates Z: 39 33.803 2.035 0.615 0.618 1.000 0.711 CB 1.492 39 residues pruned to eliminate duplicates Z: 23 43.774 2.344 0.771 0.722 0.955 0.727 CB 1.929 23 residues pruned to eliminate duplicates Z: 23 47.227 2.343 0.896 0.739 0.955 0.682 CB 1.916 23 residues pruned to eliminate duplicates Z: 23 44.003 2.350 0.768 0.742 0.955 0.818 CB 1.905 23 residues pruned to eliminate duplicates Z: 25 40.718 2.247 0.770 0.696 0.958 0.750 CB 1.823 25 residues pruned to eliminate duplicates Z: 24 42.790 2.341 0.830 0.742 0.957 0.783 CB 1.753 24 residues pruned to eliminate duplicates Z: 24 44.705 2.301 0.927 0.714 0.957 0.696 CB 1.810 24 residues pruned to eliminate duplicates Z: 24 41.877 2.311 0.865 0.719 0.913 0.609 CB 1.821 24 residues pruned to eliminate duplicates Z: 24 48.228 2.286 1.047 0.736 0.957 0.652 CB 1.819 24 residues pruned to eliminate duplicates Z: 23 45.896 2.332 1.025 0.716 0.909 0.636 CB 1.874 23 residues pruned to eliminate duplicates Z: 24 50.245 2.289 1.130 0.716 1.000 0.522 CB 1.767 24 residues pruned to eliminate duplicates Z: 25 38.283 2.238 0.924 0.679 0.917 0.792 CB 1.679 25 residues pruned to eliminate duplicates Z: 23 48.594 2.324 1.061 0.739 0.955 0.864 CB 1.829 23 residues pruned to eliminate duplicates Z: 24 48.080 2.297 0.995 0.708 1.000 0.696 CB 1.811 24 residues pruned to eliminate duplicates Z: 23 48.876 2.378 1.007 0.774 0.955 0.818 CB 1.795 23 residues pruned to eliminate duplicates Z: 23 45.377 2.364 0.836 0.767 1.000 0.818 CB 1.760 23 residues pruned to eliminate duplicates Z: 23 45.405 2.328 0.872 0.740 0.955 0.727 CB 1.876 23 residues pruned to eliminate duplicates Z: 24 42.743 2.274 0.771 0.732 0.957 0.652 CB 1.878 24 residues pruned to eliminate duplicates Z: 25 43.678 2.269 0.875 0.699 0.958 0.750 CB 1.823 25 residues pruned to eliminate duplicates Z: 23 46.282 2.367 0.870 0.771 0.955 0.773 CB 1.837 23 residues pruned to eliminate duplicates Z: 22 44.801 2.358 0.790 0.731 0.952 0.762 CB 1.975 22 residues pruned to eliminate duplicates Z: 24 45.550 2.311 0.910 0.726 0.957 0.609 CB 1.835 24 residues pruned to eliminate duplicates Z: 23 46.531 2.338 0.889 0.730 1.000 0.818 CB 1.826 23 residues pruned to eliminate duplicates Z: 8 4.410 1.818 0.597 0.346 0.857 0.429 CB 0.792 8 residues pruned to eliminate duplicates Z: 11 9.416 1.904 0.561 0.334 0.800 0.500 CA 1.502 11 residues pruned to eliminate duplicates Z: 68 53.635 2.131 0.855 0.592 0.940 0.731 CB 1.614 68 residues pruned to eliminate duplicates Z: 23 21.459 2.073 0.561 0.438 0.909 0.455 CB 1.658 23 residues pruned to eliminate duplicates Z: 9 4.086 1.600 0.582 0.130 0.750 0.250 N 1.207 9 residues pruned to eliminate duplicates Z: 16 22.464 2.153 0.720 0.481 0.933 0.600 CB 1.710 16 residues pruned to eliminate duplicates Z: 63 54.765 2.202 0.763 0.616 1.000 0.710 CB 1.605 63 residues pruned to eliminate duplicates Z: 57 46.940 2.076 0.848 0.591 0.982 0.714 CB 1.526 57 residues pruned to eliminate duplicates Z: 62 61.586 2.237 0.812 0.666 0.984 0.721 CB 1.696 62 residues pruned to eliminate duplicates Z: 17 26.288 2.130 0.845 0.571 0.938 0.625 CA 1.666 17 residues pruned to eliminate duplicates Z: 56 53.634 2.130 0.881 0.613 0.982 0.727 CB 1.653 49 residues pruned to eliminate duplicates Z: 6 5.619 1.955 0.304 0.298 0.800 0.400 CB 1.545 6 residues pruned to eliminate duplicates Z: 16 26.735 2.209 0.755 0.533 1.000 0.867 CB 1.724 16 residues pruned to eliminate duplicates Z: 16 17.989 2.133 0.674 0.466 0.867 0.600 CB 1.553 16 residues pruned to eliminate duplicates Z: 71 48.377 2.081 0.804 0.559 0.957 0.729 CB 1.519 71 residues pruned to eliminate duplicates Z: 7 2.643 1.641 0.168 0.137 0.667 0.167 CB 1.325 7 residues pruned to eliminate duplicates Z: 28 35.703 2.195 0.746 0.595 0.963 0.704 CB 1.700 28 residues pruned to eliminate duplicates Z: 49 50.494 2.282 0.829 0.624 0.896 0.708 CB 1.734 49 residues pruned to eliminate duplicates Z: 14 25.807 2.075 0.942 0.633 0.923 0.692 CB 1.699 14 residues pruned to eliminate duplicates Z: 62 57.413 2.207 0.839 0.642 0.984 0.787 CB 1.612 62 residues pruned to eliminate duplicates Z: 62 60.682 2.212 0.891 0.633 0.967 0.738 CB 1.696 67 residues pruned to eliminate duplicates Z: 6 7.970 1.775 1.389 0.410 0.800 0.600 CA 1.155 6 residues pruned to eliminate duplicates Z: 44 53.153 2.352 0.876 0.624 0.907 0.744 CB 1.802 44 residues pruned to eliminate duplicates Z: 27 37.879 2.312 0.811 0.580 0.962 0.731 CB 1.708 27 residues pruned to eliminate duplicates Z: 62 58.095 2.212 0.957 0.626 0.951 0.754 CB 1.606 62 residues pruned to eliminate duplicates Z: 23 38.774 2.297 0.926 0.551 0.955 0.682 CA 1.863 23 residues pruned to eliminate duplicates Z: 26 35.689 2.305 0.887 0.578 0.920 0.720 CB 1.655 26 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 39.90 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.465, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 759 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 136 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 60.668 2.549 1.022 0.914 1.000 0.933 CB 2.149 B: 16 65.248 2.538 1.107 0.931 1.000 0.800 CB 2.202 16 residues pruned to eliminate duplicates C: 16 58.955 2.558 0.891 0.920 1.000 0.867 CB 2.216 16 residues pruned to eliminate duplicates D: 17 51.368 2.467 0.801 0.908 1.000 0.875 CA 2.054 17 residues pruned to eliminate duplicates E: 16 56.711 2.529 0.939 0.892 1.000 0.867 CB 2.144 16 residues pruned to eliminate duplicates F: 16 54.496 2.537 0.767 0.934 1.000 0.933 CB 2.189 16 residues pruned to eliminate duplicates G: 16 69.860 2.567 1.249 0.938 1.000 0.933 CB 2.173 16 residues pruned to eliminate duplicates H: 17 51.291 2.396 0.807 0.915 1.000 0.938 CB 2.093 17 residues pruned to eliminate duplicates I: 15 59.932 2.548 1.024 0.933 1.000 1.000 CB 2.168 15 residues pruned to eliminate duplicates J: 17 48.991 2.424 0.820 0.929 1.000 0.875 CB 1.943 17 residues pruned to eliminate duplicates K: 16 56.521 2.520 0.894 0.933 1.000 0.933 CB 2.133 16 residues pruned to eliminate duplicates L: 17 58.012 2.474 0.998 0.931 1.000 1.000 CA 2.050 17 residues pruned to eliminate duplicates M: 6 9.880 1.678 0.665 0.817 1.000 0.800 N 1.201 N: 64 62.220 2.251 0.903 0.634 0.952 0.794 CB 1.695 6 residues pruned to eliminate duplicates O: 17 44.667 2.398 0.669 0.841 1.000 0.688 CB 2.080 17 residues pruned to eliminate duplicates P: 21 39.601 2.129 1.015 0.890 0.950 0.850 CB 1.563 21 residues pruned to eliminate duplicates Q: 27 32.644 2.273 0.792 0.533 0.885 0.654 CA 1.720 27 residues pruned to eliminate duplicates R: 69 50.459 2.108 0.797 0.588 0.941 0.647 CB 1.578 63 residues pruned to eliminate duplicates S: 20 44.203 2.250 1.123 0.878 0.947 0.789 CB 1.626 28 residues pruned to eliminate duplicates T: 19 50.826 2.250 1.170 0.929 1.000 0.722 CB 1.717 19 residues pruned to eliminate duplicates U: 20 44.552 2.194 0.979 0.897 1.000 0.789 CB 1.685 20 residues pruned to eliminate duplicates V: 17 58.833 2.403 1.107 0.903 1.000 0.750 C 2.070 16 residues pruned to eliminate duplicates W: 62 64.506 2.281 0.922 0.647 0.967 0.754 CB 1.698 63 residues pruned to eliminate duplicates X: 46 46.739 2.187 0.758 0.629 0.978 0.711 CB 1.641 46 residues pruned to eliminate duplicates Y: 62 53.691 2.267 0.837 0.555 0.885 0.639 CB 1.768 59 residues pruned to eliminate duplicates Z: 16 56.769 2.498 0.928 0.917 1.000 0.933 CB 2.148 16 residues pruned to eliminate duplicates Z: 16 66.162 2.514 1.145 0.946 1.000 0.933 CB 2.191 17 residues pruned to eliminate duplicates Z: 85 74.555 2.283 0.875 0.635 0.952 0.738 CB 1.757 85 residues pruned to eliminate duplicates Z: 17 55.336 2.362 1.065 0.926 1.000 0.812 CB 1.989 17 residues pruned to eliminate duplicates Z: 28 40.956 2.316 0.756 0.594 0.963 0.704 CA 1.841 28 residues pruned to eliminate duplicates Z: 24 42.178 2.210 0.853 0.819 0.957 0.739 CB 1.703 24 residues pruned to eliminate duplicates Z: 64 57.461 2.243 0.817 0.633 0.937 0.714 CB 1.673 64 residues pruned to eliminate duplicates Z: 21 35.209 2.068 0.818 0.894 1.000 0.750 CB 1.502 21 residues pruned to eliminate duplicates Z: 15 30.582 2.034 0.891 0.916 0.929 0.643 CB 1.616 15 residues pruned to eliminate duplicates Z: 28 40.261 2.273 0.930 0.576 0.926 0.778 CB 1.773 28 residues pruned to eliminate duplicates Z: 17 51.131 2.451 0.782 0.911 1.000 0.875 CA 2.073 17 residues pruned to eliminate duplicates Z: 22 55.946 2.436 0.953 0.809 1.000 0.810 CB 1.960 22 residues pruned to eliminate duplicates Z: 28 40.677 2.270 0.813 0.626 0.963 0.593 CA 1.755 28 residues pruned to eliminate duplicates Z: 30 33.869 2.215 0.797 0.501 0.897 0.690 CA 1.761 30 residues pruned to eliminate duplicates Z: 20 43.417 2.201 0.914 0.931 1.000 0.895 CB 1.653 20 residues pruned to eliminate duplicates Z: 20 37.785 2.182 0.740 0.905 1.000 0.684 CB 1.624 20 residues pruned to eliminate duplicates Z: 37 42.695 2.169 0.903 0.640 0.944 0.583 CB 1.600 35 residues pruned to eliminate duplicates Z: 16 63.779 2.468 1.141 0.941 1.000 0.933 CB 2.162 16 residues pruned to eliminate duplicates Z: 28 34.386 2.267 0.589 0.560 0.963 0.741 CB 1.800 28 residues pruned to eliminate duplicates Z: 63 51.651 2.236 0.785 0.547 0.919 0.677 CB 1.707 63 residues pruned to eliminate duplicates Z: 20 44.180 2.200 0.894 0.930 1.000 0.895 CB 1.702 20 residues pruned to eliminate duplicates Z: 63 55.247 2.238 0.796 0.617 0.919 0.661 CB 1.701 63 residues pruned to eliminate duplicates Z: 45 38.365 2.181 0.815 0.487 0.909 0.750 CB 1.628 45 residues pruned to eliminate duplicates Z: 45 38.496 2.173 0.842 0.511 0.886 0.659 CB 1.618 45 residues pruned to eliminate duplicates Z: 28 37.434 2.265 0.781 0.587 0.926 0.778 CB 1.774 28 residues pruned to eliminate duplicates Z: 28 46.866 2.327 0.912 0.620 0.963 0.815 CA 1.880 28 residues pruned to eliminate duplicates Z: 19 42.526 2.270 0.785 0.916 1.000 0.778 CB 1.747 19 residues pruned to eliminate duplicates Z: 24 29.844 2.110 0.449 0.857 0.957 0.783 CB 1.568 24 residues pruned to eliminate duplicates Z: 20 36.201 2.196 0.651 0.904 1.000 0.842 CB 1.631 20 residues pruned to eliminate duplicates Z: 35 44.993 2.280 0.783 0.660 0.941 0.676 CB 1.738 35 residues pruned to eliminate duplicates Z: 20 36.225 2.193 0.585 0.898 1.000 0.947 CB 1.710 20 residues pruned to eliminate duplicates Z: 36 44.913 2.261 0.795 0.645 0.971 0.686 CB 1.682 36 residues pruned to eliminate duplicates Z: 6 8.445 1.679 0.542 0.656 1.000 0.600 CA 1.262 6 residues pruned to eliminate duplicates Z: 18 39.728 2.262 0.726 0.896 1.000 0.882 CA 1.768 18 residues pruned to eliminate duplicates Z: 26 34.456 2.272 0.777 0.544 0.920 0.720 CB 1.777 26 residues pruned to eliminate duplicates Z: 63 61.672 2.275 0.870 0.614 0.935 0.710 CB 1.767 63 residues pruned to eliminate duplicates Z: 27 21.082 1.953 0.629 0.398 1.000 0.423 CB 1.447 27 residues pruned to eliminate duplicates Z: 39 38.994 2.107 0.700 0.657 0.974 0.842 CB 1.567 39 residues pruned to eliminate duplicates Z: 9 12.270 1.909 0.820 0.503 0.875 0.750 CA 1.423 9 residues pruned to eliminate duplicates Z: 24 28.231 2.102 0.563 0.842 0.913 0.696 CB 1.462 24 residues pruned to eliminate duplicates Z: 21 35.472 2.144 0.774 0.842 0.950 0.450 CB 1.636 21 residues pruned to eliminate duplicates Z: 29 40.929 2.203 0.822 0.742 0.964 0.750 CB 1.609 29 residues pruned to eliminate duplicates Z: 17 38.910 2.272 0.823 0.825 0.938 0.688 CB 1.890 17 residues pruned to eliminate duplicates Z: 20 34.228 2.220 0.721 0.872 0.947 0.895 CB 1.581 20 residues pruned to eliminate duplicates Z: 13 18.754 2.190 0.581 0.485 1.000 0.583 CB 1.588 13 residues pruned to eliminate duplicates Z: 18 41.737 2.228 1.038 0.887 0.941 0.882 CB 1.708 18 residues pruned to eliminate duplicates Z: 17 26.002 2.193 0.741 0.570 0.938 0.625 CA 1.697 17 residues pruned to eliminate duplicates Z: 15 36.132 2.284 0.762 0.889 1.000 0.857 CA 1.727 15 residues pruned to eliminate duplicates Z: 19 35.366 2.185 0.716 0.944 1.000 0.889 CB 1.540 19 residues pruned to eliminate duplicates Z: 27 48.052 2.326 0.973 0.644 1.000 0.846 CA 1.796 27 residues pruned to eliminate duplicates Z: 8 3.850 1.518 0.850 0.299 0.714 0.429 CB 0.907 Z: 42 33.882 2.054 0.838 0.552 0.878 0.683 CB 1.518 42 residues pruned to eliminate duplicates Z: 19 46.002 2.266 0.969 0.928 1.000 0.778 CB 1.702 19 residues pruned to eliminate duplicates Z: 6 5.397 1.465 0.308 0.662 1.000 0.400 CB 1.084 Z: 22 49.514 2.360 0.973 0.780 0.952 0.857 CB 1.903 22 residues pruned to eliminate duplicates Z: 29 41.880 2.164 0.814 0.758 0.964 0.750 CA 1.662 29 residues pruned to eliminate duplicates Z: 28 37.226 2.273 0.745 0.543 0.963 0.741 CB 1.799 28 residues pruned to eliminate duplicates Z: 17 54.543 2.412 0.856 0.925 1.000 1.000 CA 2.138 17 residues pruned to eliminate duplicates Z: 16 71.554 2.502 1.373 0.949 1.000 0.933 CB 2.147 16 residues pruned to eliminate duplicates Z: 6 2.099 1.569 -0.066 0.301 0.800 0.400 CB 1.000 Z: 27 39.325 2.250 0.949 0.613 0.923 0.692 CB 1.711 27 residues pruned to eliminate duplicates Z: 15 37.775 2.256 0.912 0.913 1.000 1.000 CA 1.656 15 residues pruned to eliminate duplicates Z: 6 2.110 1.726 -0.534 0.445 1.000 0.400 O 1.243 Z: 14 24.131 2.050 0.727 0.753 1.000 0.769 CA 1.509 14 residues pruned to eliminate duplicates Z: 80 79.225 2.318 0.850 0.661 0.975 0.734 CB 1.837 80 residues pruned to eliminate duplicates Z: 49 38.121 2.166 0.889 0.464 0.875 0.625 CB 1.594 49 residues pruned to eliminate duplicates Z: 12 13.217 1.915 0.523 0.487 1.000 0.636 CB 1.384 18 residues pruned to eliminate duplicates Z: 39 36.360 2.111 0.696 0.575 0.921 0.632 CB 1.664 39 residues pruned to eliminate duplicates Z: 23 47.756 2.321 0.924 0.755 0.955 0.864 CB 1.905 23 residues pruned to eliminate duplicates Z: 19 41.233 2.246 0.997 0.841 0.944 0.833 CB 1.711 19 residues pruned to eliminate duplicates Z: 18 44.739 2.301 0.861 0.757 1.000 0.706 C 2.016 18 residues pruned to eliminate duplicates Z: 34 44.492 2.229 0.716 0.711 1.000 0.788 CB 1.671 34 residues pruned to eliminate duplicates Z: 16 67.634 2.470 1.287 0.945 1.000 0.867 CB 2.139 16 residues pruned to eliminate duplicates Z: 31 38.608 2.193 0.680 0.697 0.933 0.767 CB 1.714 31 residues pruned to eliminate duplicates 7 1.175 1.576 0.414 0.520 0.833 0.667 CB 0.253 ? Z: 18 33.942 2.098 1.009 0.833 0.941 0.765 CB 1.557 18 residues pruned to eliminate duplicates Z: 6 2.654 1.201 0.670 0.456 0.800 0.600 N 0.774 Z: 31 30.864 2.068 0.786 0.522 0.900 0.633 CB 1.659 31 residues pruned to eliminate duplicates Z: 8 6.637 1.568 0.384 0.598 0.857 0.714 CB 1.228 8 residues pruned to eliminate duplicates Z: 38 43.614 2.169 0.782 0.673 0.973 0.757 CB 1.625 38 residues pruned to eliminate duplicates Z: 19 38.619 2.211 0.897 0.881 0.944 0.833 CB 1.665 19 residues pruned to eliminate duplicates Z: 37 41.798 2.240 0.751 0.629 0.917 0.639 CB 1.716 37 residues pruned to eliminate duplicates Z: 19 22.026 1.912 0.954 0.674 0.944 0.778 CB 1.253 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 38 39.894 2.199 0.656 0.628 0.946 0.649 CB 1.687 38 residues pruned to eliminate duplicates Z: 24 33.174 2.094 0.647 0.754 1.000 0.826 CB 1.599 24 residues pruned to eliminate duplicates Z: 42 34.369 2.035 0.765 0.569 0.951 0.610 CB 1.470 42 residues pruned to eliminate duplicates Z: 42 38.735 2.094 0.794 0.593 0.951 0.756 CB 1.549 42 residues pruned to eliminate duplicates Z: 36 41.838 2.237 0.800 0.630 0.914 0.657 CB 1.700 36 residues pruned to eliminate duplicates Z: 68 59.639 2.191 0.871 0.612 0.970 0.731 CB 1.647 68 residues pruned to eliminate duplicates Z: 61 58.925 2.309 0.837 0.624 0.900 0.667 CB 1.773 61 residues pruned to eliminate duplicates Z: 38 41.788 2.219 0.805 0.610 0.946 0.730 CB 1.633 38 residues pruned to eliminate duplicates Z: 38 41.038 2.177 0.787 0.623 0.946 0.676 CB 1.632 38 residues pruned to eliminate duplicates Z: 21 39.045 2.233 0.939 0.825 0.900 0.800 CA 1.691 21 residues pruned to eliminate duplicates Z: 44 38.752 2.089 0.766 0.595 0.953 0.721 CB 1.534 44 residues pruned to eliminate duplicates Z: 66 53.002 2.248 0.748 0.609 0.908 0.646 CB 1.662 66 residues pruned to eliminate duplicates Z: 65 62.960 2.267 0.843 0.621 0.984 0.656 CB 1.707 65 residues pruned to eliminate duplicates Z: 38 44.245 2.209 0.882 0.632 0.946 0.649 CB 1.634 38 residues pruned to eliminate duplicates Z: 41 41.045 2.131 0.817 0.606 0.950 0.725 CB 1.594 41 residues pruned to eliminate duplicates Z: 22 36.923 2.214 0.747 0.813 0.952 0.762 CB 1.666 22 residues pruned to eliminate duplicates Z: 37 46.843 2.244 0.835 0.614 1.000 0.583 CB 1.702 37 residues pruned to eliminate duplicates Z: 37 46.002 2.244 0.826 0.630 0.972 0.694 CB 1.703 37 residues pruned to eliminate duplicates Z: 37 45.388 2.254 0.767 0.632 0.972 0.667 CB 1.726 37 residues pruned to eliminate duplicates Z: 37 43.072 2.218 0.781 0.606 0.972 0.750 CB 1.690 37 residues pruned to eliminate duplicates Z: 37 41.353 2.237 0.649 0.630 1.000 0.722 CB 1.654 37 residues pruned to eliminate duplicates Z: 37 47.375 2.245 0.896 0.626 0.972 0.750 CB 1.695 37 residues pruned to eliminate duplicates Z: 6 5.584 2.078 0.345 0.319 0.800 0.400 CB 1.364 6 residues pruned to eliminate duplicates Z: 37 41.747 2.246 0.715 0.630 0.944 0.722 CB 1.692 37 residues pruned to eliminate duplicates Z: 43 38.242 2.081 0.758 0.597 0.976 0.786 CB 1.507 43 residues pruned to eliminate duplicates Z: 38 37.117 2.229 0.696 0.591 0.919 0.730 CB 1.610 38 residues pruned to eliminate duplicates Z: 64 56.224 2.276 0.760 0.600 0.921 0.683 CB 1.746 64 residues pruned to eliminate duplicates Z: 36 44.928 2.272 0.795 0.661 0.943 0.657 CB 1.701 36 residues pruned to eliminate duplicates Z: 36 39.869 2.245 0.666 0.659 0.943 0.686 CB 1.649 36 residues pruned to eliminate duplicates Z: 36 41.666 2.255 0.755 0.667 0.914 0.714 CB 1.668 36 residues pruned to eliminate duplicates Z: 19 21.565 2.192 0.871 0.401 0.889 0.556 CB 1.548 19 residues pruned to eliminate duplicates Z: 9 3.758 2.041 0.439 0.180 0.500 0.375 CB 1.331 9 residues pruned to eliminate duplicates Z: 38 35.859 2.163 0.675 0.586 0.892 0.676 CB 1.679 38 residues pruned to eliminate duplicates Z: 17 20.642 2.225 0.683 0.420 0.938 0.625 CB 1.598 17 residues pruned to eliminate duplicates Z: 13 6.891 1.809 0.463 0.179 0.750 0.250 CA 1.475 13 residues pruned to eliminate duplicates Z: 64 62.322 2.223 1.044 0.617 0.905 0.730 CB 1.710 64 residues pruned to eliminate duplicates Z: 43 49.646 2.300 0.884 0.552 0.952 0.643 CB 1.765 43 residues pruned to eliminate duplicates Z: 28 39.134 2.296 0.728 0.604 0.926 0.667 CA 1.858 28 residues pruned to eliminate duplicates Z: 27 45.112 2.333 0.971 0.650 0.923 0.692 CA 1.811 27 residues pruned to eliminate duplicates Z: 63 63.698 2.268 0.891 0.652 0.952 0.774 CB 1.721 63 residues pruned to eliminate duplicates Z: 16 28.619 2.216 0.835 0.591 1.000 0.800 CA 1.666 16 residues pruned to eliminate duplicates Z: 29 38.224 2.178 0.942 0.581 0.929 0.571 CB 1.701 29 residues pruned to eliminate duplicates Z: 27 46.892 2.323 0.975 0.668 0.962 0.885 CA 1.784 27 residues pruned to eliminate duplicates Z: 16 27.982 2.230 0.878 0.583 0.933 0.800 CA 1.707 16 residues pruned to eliminate duplicates Z: 64 61.347 2.276 0.849 0.606 0.952 0.746 CB 1.744 64 residues pruned to eliminate duplicates Z: 18 28.892 2.130 0.998 0.555 0.941 0.824 CB 1.659 18 residues pruned to eliminate duplicates Z: 15 32.140 2.294 0.965 0.622 1.000 1.000 CA 1.699 15 residues pruned to eliminate duplicates Z: 51 49.954 2.243 0.867 0.573 0.960 0.720 CB 1.638 51 residues pruned to eliminate duplicates Z: 27 46.670 2.310 1.071 0.622 0.923 0.808 CB 1.847 27 residues pruned to eliminate duplicates Z: 28 46.919 2.313 0.959 0.638 0.926 0.778 CA 1.890 28 residues pruned to eliminate duplicates Z: 28 37.492 2.296 0.780 0.579 0.926 0.815 CB 1.766 28 residues pruned to eliminate duplicates Z: 62 52.578 2.235 0.864 0.563 0.918 0.623 CB 1.656 62 residues pruned to eliminate duplicates Z: 28 40.528 2.281 0.925 0.602 0.926 0.741 CB 1.741 28 residues pruned to eliminate duplicates Z: 28 42.063 2.293 0.900 0.581 0.926 0.741 CA 1.858 28 residues pruned to eliminate duplicates Z: 63 60.894 2.274 0.832 0.634 0.952 0.774 CB 1.720 63 residues pruned to eliminate duplicates Z: 28 39.369 2.292 0.870 0.508 0.963 0.667 CB 1.820 28 residues pruned to eliminate duplicates Z: 48 62.881 2.353 0.950 0.642 0.936 0.787 CB 1.869 48 residues pruned to eliminate duplicates Z: 62 59.721 2.293 0.750 0.646 0.951 0.803 CB 1.748 62 residues pruned to eliminate duplicates Z: 22 45.630 2.381 1.083 0.593 0.952 0.762 CB 1.929 22 residues pruned to eliminate duplicates Z: 64 62.006 2.289 0.860 0.622 0.937 0.730 CB 1.748 64 residues pruned to eliminate duplicates Z: 62 62.384 2.289 0.900 0.633 0.951 0.770 CB 1.705 62 residues pruned to eliminate duplicates Z: 74 66.746 2.285 0.902 0.603 0.918 0.712 CB 1.775 74 residues pruned to eliminate duplicates Z: 83 78.159 2.332 0.870 0.653 0.939 0.756 CB 1.829 83 residues pruned to eliminate duplicates Z: 24 42.296 2.310 0.831 0.730 0.957 0.826 CB 1.773 24 residues pruned to eliminate duplicates Z: 23 44.652 2.355 0.774 0.736 0.955 0.818 CB 1.930 23 residues pruned to eliminate duplicates Z: 22 49.256 2.442 0.833 0.795 0.952 0.762 CB 1.947 22 residues pruned to eliminate duplicates Z: 21 52.982 2.437 0.897 0.767 1.000 0.850 CB 2.022 21 residues pruned to eliminate duplicates Z: 23 45.378 2.309 0.907 0.689 0.955 0.818 CB 1.935 23 residues pruned to eliminate duplicates Z: 25 37.202 2.216 0.840 0.670 0.875 0.708 CB 1.819 25 residues pruned to eliminate duplicates Z: 23 51.334 2.365 0.976 0.741 0.955 0.818 CB 1.977 23 residues pruned to eliminate duplicates Z: 22 57.713 2.414 1.131 0.779 0.952 0.905 CB 2.009 22 residues pruned to eliminate duplicates Z: 24 47.151 2.301 1.019 0.706 0.957 0.783 CB 1.834 24 residues pruned to eliminate duplicates Z: 22 61.620 2.447 1.134 0.814 1.000 0.857 CB 1.959 22 residues pruned to eliminate duplicates Z: 21 64.595 2.465 1.243 0.816 1.000 0.850 CB 1.985 21 residues pruned to eliminate duplicates Z: 22 63.037 2.456 1.187 0.806 1.000 0.857 CB 1.960 22 residues pruned to eliminate duplicates Z: 25 50.451 2.281 1.126 0.696 0.958 0.708 CB 1.853 25 residues pruned to eliminate duplicates Z: 23 57.166 2.377 1.192 0.775 0.955 0.773 CB 1.922 23 residues pruned to eliminate duplicates Z: 23 54.286 2.347 1.227 0.728 0.955 0.727 CB 1.890 23 residues pruned to eliminate duplicates Z: 23 53.778 2.370 1.146 0.766 0.955 0.773 CB 1.866 23 residues pruned to eliminate duplicates Z: 22 54.384 2.423 0.894 0.776 1.000 0.952 CB 2.027 22 residues pruned to eliminate duplicates Z: 24 50.849 2.327 1.072 0.745 0.957 0.739 CB 1.846 24 residues pruned to eliminate duplicates 82 residues left after pruning, divided into chains as follows: A: 82 CC for partial structure against native data = 39.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 779 peaks > 0.5 sigma used to seed fragment search Space for about 124 unique residues taking solvent into account 137 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 55.413 2.409 0.897 0.918 1.000 0.875 CB 2.138 B: 16 62.962 2.556 0.995 0.928 1.000 0.800 CB 2.232 16 residues pruned to eliminate duplicates C: 16 65.350 2.541 1.112 0.926 1.000 0.800 CB 2.204 17 residues pruned to eliminate duplicates D: 17 49.101 2.426 0.741 0.930 1.000 1.000 CA 2.032 17 residues pruned to eliminate duplicates E: 17 60.388 2.424 1.041 0.931 1.000 0.938 CB 2.133 17 residues pruned to eliminate duplicates F: 18 50.502 2.355 0.880 0.903 1.000 0.882 CB 1.972 18 residues pruned to eliminate duplicates G: 16 72.673 2.550 1.328 0.934 1.000 0.867 CB 2.204 16 residues pruned to eliminate duplicates H: 17 55.347 2.401 0.867 0.944 1.000 0.938 CA 2.138 17 residues pruned to eliminate duplicates I: 18 63.828 2.351 1.269 0.898 1.000 0.765 C 2.076 18 residues pruned to eliminate duplicates J: 17 61.840 2.395 1.134 0.923 1.000 0.938 CB 2.126 17 residues pruned to eliminate duplicates K: 53 58.372 2.270 0.912 0.647 0.962 0.750 CB 1.691 L: 17 54.991 2.427 0.833 0.922 1.000 0.875 CB 2.174 17 residues pruned to eliminate duplicates M: 20 43.725 2.204 0.973 0.926 1.000 0.842 CB 1.617 20 residues pruned to eliminate duplicates N: 51 55.303 2.278 0.965 0.623 0.920 0.740 CB 1.692 51 residues pruned to eliminate duplicates O: 16 57.660 2.517 0.902 0.930 1.000 0.933 CA 2.174 16 residues pruned to eliminate duplicates P: 27 40.965 2.335 0.818 0.618 0.962 0.731 CB 1.761 17 residues pruned to eliminate duplicates Q: 21 43.074 2.115 0.950 0.944 1.000 0.800 CB 1.618 21 residues pruned to eliminate duplicates R: 19 47.464 2.260 1.064 0.930 1.000 0.889 CB 1.677 19 residues pruned to eliminate duplicates S: 26 24.370 2.054 0.911 0.487 0.840 0.760 CB 1.497 26 residues pruned to eliminate duplicates T: 63 63.274 2.274 0.953 0.629 0.952 0.726 CB 1.685 63 residues pruned to eliminate duplicates U: 64 66.410 2.291 0.925 0.620 0.968 0.746 CB 1.750 64 residues pruned to eliminate duplicates V: 27 34.805 2.269 0.963 0.485 0.923 0.654 CA 1.686 27 residues pruned to eliminate duplicates W: 20 41.824 2.203 0.997 0.936 1.000 0.842 CB 1.519 20 residues pruned to eliminate duplicates X: 21 34.723 2.141 0.724 0.852 0.950 0.750 CB 1.637 21 residues pruned to eliminate duplicates Y: 20 48.800 2.181 1.204 0.939 1.000 0.895 CB 1.619 20 residues pruned to eliminate duplicates Z: 16 66.903 2.512 1.259 0.917 1.000 0.933 CB 2.147 16 residues pruned to eliminate duplicates Z: 28 46.422 2.335 1.001 0.645 0.926 0.778 CA 1.803 27 residues pruned to eliminate duplicates Z: 15 69.054 2.547 1.243 0.948 1.000 1.000 CB 2.232 15 residues pruned to eliminate duplicates Z: 20 42.001 2.206 0.907 0.942 1.000 0.842 CB 1.587 20 residues pruned to eliminate duplicates Z: 20 40.086 2.166 0.822 0.922 1.000 0.842 CB 1.638 20 residues pruned to eliminate duplicates Z: 28 39.050 2.317 0.777 0.601 0.926 0.630 CA 1.790 28 residues pruned to eliminate duplicates Z: 20 39.806 2.155 0.863 0.883 1.000 0.789 CB 1.645 20 residues pruned to eliminate duplicates Z: 38 51.217 2.222 1.007 0.644 1.000 0.676 CB 1.650 38 residues pruned to eliminate duplicates Z: 39 42.921 2.193 0.786 0.616 0.974 0.737 CB 1.636 39 residues pruned to eliminate duplicates Z: 28 38.994 2.299 0.825 0.568 0.963 0.704 CB 1.740 28 residues pruned to eliminate duplicates Z: 22 52.604 2.373 0.910 0.822 1.000 0.857 CB 1.916 22 residues pruned to eliminate duplicates Z: 31 37.161 2.258 0.756 0.542 0.900 0.767 CB 1.824 31 residues pruned to eliminate duplicates Z: 68 49.596 2.162 0.785 0.591 0.896 0.746 CB 1.608 68 residues pruned to eliminate duplicates Z: 28 34.259 2.222 0.728 0.589 0.926 0.741 CA 1.702 28 residues pruned to eliminate duplicates Z: 64 62.522 2.281 0.871 0.630 0.968 0.762 CB 1.687 64 residues pruned to eliminate duplicates Z: 34 46.817 2.216 0.985 0.668 0.939 0.758 CB 1.688 34 residues pruned to eliminate duplicates Z: 16 23.526 2.296 0.801 0.546 0.867 0.667 CB 1.621 16 residues pruned to eliminate duplicates Z: 39 43.474 2.196 0.855 0.618 0.947 0.632 CB 1.634 39 residues pruned to eliminate duplicates Z: 19 36.972 2.266 0.620 0.910 1.000 0.944 CB 1.684 19 residues pruned to eliminate duplicates Z: 38 40.230 2.203 0.755 0.625 0.946 0.730 CB 1.607 38 residues pruned to eliminate duplicates Z: 19 38.954 2.274 0.647 0.931 1.000 0.944 CB 1.713 19 residues pruned to eliminate duplicates Z: 21 30.366 2.088 0.578 0.932 1.000 0.950 CB 1.440 21 residues pruned to eliminate duplicates Z: 20 37.443 2.182 0.884 0.923 0.947 0.789 CB 1.550 20 residues pruned to eliminate duplicates Z: 17 57.854 2.391 0.999 0.939 1.000 1.000 C 2.103 17 residues pruned to eliminate duplicates Z: 28 42.511 2.335 0.910 0.604 0.926 0.704 CB 1.794 28 residues pruned to eliminate duplicates Z: 20 42.632 2.179 0.932 0.919 1.000 0.789 CB 1.637 20 residues pruned to eliminate duplicates Z: 63 64.394 2.279 0.921 0.644 0.968 0.774 CB 1.687 63 residues pruned to eliminate duplicates Z: 27 32.740 2.274 0.803 0.513 0.885 0.769 CA 1.747 27 residues pruned to eliminate duplicates Z: 35 50.641 2.240 0.990 0.689 1.000 0.735 CB 1.639 35 residues pruned to eliminate duplicates Z: 30 36.513 2.165 0.743 0.716 0.966 0.724 CB 1.530 30 residues pruned to eliminate duplicates Z: 25 38.072 2.288 0.946 0.605 0.958 0.792 CA 1.648 25 residues pruned to eliminate duplicates Z: 37 46.673 2.239 0.855 0.655 0.972 0.778 CB 1.669 37 residues pruned to eliminate duplicates Z: 27 43.531 2.348 0.837 0.629 0.962 0.808 CA 1.822 27 residues pruned to eliminate duplicates Z: 26 31.034 2.219 0.751 0.487 0.960 0.760 CB 1.686 26 residues pruned to eliminate duplicates Z: 27 45.525 2.270 0.871 0.783 0.962 0.692 CB 1.704 27 residues pruned to eliminate duplicates Z: 21 31.852 2.101 0.729 0.911 0.900 0.800 CB 1.544 21 residues pruned to eliminate duplicates Z: 17 47.246 2.380 0.707 0.905 1.000 0.875 CB 2.070 17 residues pruned to eliminate duplicates Z: 16 74.984 2.508 1.459 0.957 1.000 0.600 CB 2.155 16 residues pruned to eliminate duplicates Z: 18 35.458 2.247 0.567 0.919 1.000 0.882 CB 1.721 18 residues pruned to eliminate duplicates Z: 20 42.968 2.191 1.141 0.937 0.947 0.737 CB 1.543 20 residues pruned to eliminate duplicates Z: 27 38.235 2.295 0.862 0.532 0.962 0.731 CA 1.769 27 residues pruned to eliminate duplicates Z: 20 40.817 2.181 0.859 0.951 1.000 0.842 CB 1.592 20 residues pruned to eliminate duplicates Z: 6 3.858 1.779 0.180 0.547 0.600 0.400 CA 1.309 6 residues pruned to eliminate duplicates Z: 47 49.196 2.184 0.924 0.644 0.957 0.717 CB 1.577 47 residues pruned to eliminate duplicates Z: 17 54.061 2.414 0.830 0.912 1.000 0.938 CB 2.166 16 residues pruned to eliminate duplicates Z: 37 45.227 2.247 0.862 0.649 0.972 0.667 CB 1.613 37 residues pruned to eliminate duplicates Z: 61 58.964 2.275 0.924 0.617 0.900 0.700 CA 1.731 61 residues pruned to eliminate duplicates Z: 22 49.323 2.318 0.949 0.764 0.952 0.667 CB 1.979 18 residues pruned to eliminate duplicates Z: 20 41.495 2.241 0.970 0.810 1.000 0.842 CB 1.646 20 residues pruned to eliminate duplicates Z: 14 5.496 1.834 0.298 0.274 0.769 0.308 CB 1.076 14 residues pruned to eliminate duplicates Z: 6 4.589 1.426 0.266 0.692 1.000 0.600 CA 0.953 6 residues pruned to eliminate duplicates Z: 36 48.114 2.281 0.840 0.675 1.000 0.686 CB 1.649 36 residues pruned to eliminate duplicates Z: 12 12.268 1.853 0.606 0.487 1.000 0.636 CB 1.259 12 residues pruned to eliminate duplicates Z: 8 4.603 1.657 0.092 0.390 0.857 0.571 O 1.260 Z: 20 28.166 2.198 0.343 0.891 0.947 0.737 CB 1.660 20 residues pruned to eliminate duplicates Z: 27 35.112 2.290 0.617 0.605 0.962 0.808 CB 1.751 27 residues pruned to eliminate duplicates Z: 45 37.854 2.098 0.789 0.580 0.955 0.682 CB 1.475 45 residues pruned to eliminate duplicates Z: 10 13.699 2.154 0.384 0.583 0.889 0.667 CA 1.590 10 residues pruned to eliminate duplicates Z: 6 3.764 1.676 0.190 0.465 0.800 0.400 CB 1.093 Z: 17 43.642 2.202 1.285 0.802 0.938 0.750 CB 1.776 17 residues pruned to eliminate duplicates Z: 17 22.618 2.054 0.763 0.710 0.938 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 23 47.416 2.279 0.980 0.715 0.955 0.773 CB 1.933 23 residues pruned to eliminate duplicates Z: 28 32.069 2.165 0.719 0.481 0.963 0.556 CB 1.756 28 residues pruned to eliminate duplicates 7 1.894 1.237 0.473 0.321 0.833 0.500 CB 0.620 ? Z: 9 23.375 2.348 1.051 0.633 1.000 0.875 CB 1.514 9 residues pruned to eliminate duplicates Z: 20 28.617 2.045 0.752 0.761 1.000 0.737 CB 1.453 20 residues pruned to eliminate duplicates Z: 27 37.064 2.272 0.942 0.535 0.962 0.731 CA 1.656 27 residues pruned to eliminate duplicates Z: 21 58.524 2.393 1.054 0.834 1.000 0.950 CB 1.995 21 residues pruned to eliminate duplicates Z: 12 24.522 2.287 0.564 0.678 1.000 0.909 CA 1.754 12 residues pruned to eliminate duplicates Z: 21 29.762 2.273 0.721 0.536 0.900 0.700 CA 1.825 21 residues pruned to eliminate duplicates Z: 12 9.237 1.900 0.246 0.403 0.909 0.455 CB 1.433 12 residues pruned to eliminate duplicates Z: 28 42.325 2.259 1.006 0.602 0.963 0.778 CA 1.695 28 residues pruned to eliminate duplicates Z: 8 4.129 1.771 0.295 0.195 0.714 0.286 CB 1.371 6 residues pruned to eliminate duplicates Z: 28 41.024 2.165 0.865 0.762 0.963 0.815 CB 1.608 28 residues pruned to eliminate duplicates Z: 8 5.368 1.429 0.256 0.573 1.000 0.429 CA 1.053 8 residues pruned to eliminate duplicates Z: 8 8.118 1.545 0.703 0.612 0.857 0.714 C 1.223 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 64 61.361 2.300 0.801 0.625 0.937 0.714 CB 1.772 64 residues pruned to eliminate duplicates Z: 37 47.574 2.260 0.868 0.633 0.972 0.750 CB 1.705 37 residues pruned to eliminate duplicates Z: 19 39.137 2.274 0.691 0.924 1.000 0.944 CB 1.685 19 residues pruned to eliminate duplicates Z: 40 40.854 2.166 0.822 0.606 0.923 0.667 CB 1.623 40 residues pruned to eliminate duplicates Z: 36 44.752 2.288 0.766 0.634 0.971 0.629 CB 1.699 36 residues pruned to eliminate duplicates Z: 37 45.716 2.246 0.931 0.647 0.917 0.750 CB 1.671 37 residues pruned to eliminate duplicates Z: 52 49.874 2.221 0.878 0.570 0.941 0.686 CB 1.663 52 residues pruned to eliminate duplicates Z: 43 39.853 2.083 0.858 0.570 0.976 0.714 CB 1.522 43 residues pruned to eliminate duplicates Z: 54 45.107 2.171 0.775 0.540 0.925 0.623 CB 1.672 37 residues pruned to eliminate duplicates Z: 18 43.618 2.261 0.873 0.934 1.000 0.706 CB 1.742 18 residues pruned to eliminate duplicates Z: 37 46.861 2.254 0.918 0.637 0.944 0.694 CB 1.682 37 residues pruned to eliminate duplicates Z: 37 42.506 2.226 0.808 0.614 0.944 0.667 CB 1.673 37 residues pruned to eliminate duplicates Z: 53 54.181 2.238 0.881 0.610 0.942 0.635 CB 1.707 53 residues pruned to eliminate duplicates Z: 50 59.344 2.260 0.975 0.628 0.980 0.673 CB 1.719 50 residues pruned to eliminate duplicates Z: 23 38.038 2.173 1.058 0.770 0.909 0.818 CB 1.571 23 residues pruned to eliminate duplicates Z: 38 45.560 2.218 0.908 0.627 0.973 0.676 CB 1.614 38 residues pruned to eliminate duplicates Z: 38 45.075 2.225 0.887 0.622 0.973 0.730 CB 1.617 38 residues pruned to eliminate duplicates Z: 37 46.491 2.247 0.871 0.619 1.000 0.556 CB 1.648 37 residues pruned to eliminate duplicates Z: 36 46.636 2.270 0.895 0.659 0.943 0.657 CB 1.677 36 residues pruned to eliminate duplicates Z: 41 43.721 2.150 0.877 0.618 1.000 0.750 CB 1.533 41 residues pruned to eliminate duplicates Z: 62 63.059 2.311 0.818 0.626 0.967 0.721 CB 1.765 62 residues pruned to eliminate duplicates Z: 37 44.296 2.263 0.825 0.634 0.972 0.778 CB 1.622 37 residues pruned to eliminate duplicates Z: 37 46.774 2.266 0.875 0.645 0.972 0.722 CB 1.648 37 residues pruned to eliminate duplicates Z: 62 62.781 2.320 0.903 0.623 0.951 0.721 CB 1.706 62 residues pruned to eliminate duplicates Z: 38 39.683 2.213 0.746 0.630 0.946 0.676 CB 1.579 38 residues pruned to eliminate duplicates Z: 37 40.597 2.241 0.747 0.628 0.972 0.556 CB 1.576 37 residues pruned to eliminate duplicates Z: 38 44.537 2.238 0.810 0.632 0.973 0.757 CB 1.641 38 residues pruned to eliminate duplicates Z: 40 41.193 2.202 0.732 0.635 0.949 0.641 CB 1.606 40 residues pruned to eliminate duplicates Z: 38 44.966 2.233 0.855 0.646 0.973 0.676 CB 1.600 38 residues pruned to eliminate duplicates Z: 38 49.037 2.241 0.897 0.658 0.973 0.757 CB 1.683 38 residues pruned to eliminate duplicates Z: 11 19.409 2.044 0.919 0.489 1.000 0.500 CB 1.582 11 residues pruned to eliminate duplicates Z: 41 41.253 2.137 0.835 0.610 0.975 0.750 CB 1.537 41 residues pruned to eliminate duplicates Z: 18 19.890 2.154 0.908 0.361 0.824 0.529 CB 1.656 18 residues pruned to eliminate duplicates Z: 61 69.995 2.335 0.926 0.676 0.967 0.767 CB 1.768 61 residues pruned to eliminate duplicates Z: 63 65.776 2.308 0.921 0.659 0.935 0.742 CB 1.737 63 residues pruned to eliminate duplicates Z: 16 24.893 2.283 0.718 0.556 0.933 0.467 CA 1.664 16 residues pruned to eliminate duplicates Z: 63 65.978 2.294 0.923 0.644 0.968 0.694 CB 1.716 63 residues pruned to eliminate duplicates Z: 63 60.257 2.231 0.812 0.635 0.968 0.758 CB 1.723 63 residues pruned to eliminate duplicates Z: 62 65.154 2.326 0.857 0.646 0.951 0.705 CB 1.772 62 residues pruned to eliminate duplicates Z: 14 33.573 2.401 0.802 0.661 1.000 0.692 CA 1.854 14 residues pruned to eliminate duplicates Z: 17 25.405 2.266 0.678 0.523 1.000 0.688 CA 1.634 17 residues pruned to eliminate duplicates Z: 27 40.080 2.294 0.833 0.638 1.000 0.808 CA 1.643 27 residues pruned to eliminate duplicates Z: 27 40.838 2.321 0.853 0.619 1.000 0.846 CA 1.665 27 residues pruned to eliminate duplicates Z: 26 38.206 2.288 0.747 0.616 1.000 0.720 CA 1.713 26 residues pruned to eliminate duplicates Z: 13 15.276 2.152 0.671 0.357 1.000 0.500 CB 1.431 13 residues pruned to eliminate duplicates Z: 27 40.208 2.324 0.834 0.621 0.962 0.808 CA 1.716 27 residues pruned to eliminate duplicates Z: 29 42.078 2.248 0.941 0.588 0.893 0.714 CA 1.876 29 residues pruned to eliminate duplicates Z: 12 13.375 1.947 0.805 0.368 0.909 0.636 CB 1.454 12 residues pruned to eliminate duplicates Z: 28 39.902 2.339 0.756 0.558 0.963 0.704 CA 1.835 28 residues pruned to eliminate duplicates Z: 63 62.689 2.272 0.931 0.630 0.935 0.742 CA 1.716 63 residues pruned to eliminate duplicates Z: 27 43.988 2.344 1.015 0.609 0.923 0.769 CB 1.783 27 residues pruned to eliminate duplicates Z: 62 64.292 2.299 0.899 0.642 0.951 0.754 CB 1.737 62 residues pruned to eliminate duplicates Z: 62 66.951 2.304 0.872 0.640 0.984 0.721 CB 1.772 62 residues pruned to eliminate duplicates Z: 28 43.455 2.333 0.886 0.547 0.963 0.667 CB 1.885 28 residues pruned to eliminate duplicates Z: 6 6.774 1.531 1.092 0.434 1.000 1.000 CB 1.012 6 residues pruned to eliminate duplicates Z: 27 40.263 2.336 0.882 0.546 0.962 0.808 CA 1.785 28 residues pruned to eliminate duplicates Z: 6 4.872 1.507 0.739 0.401 0.800 0.800 C 1.155 6 residues pruned to eliminate duplicates Z: 63 64.803 2.307 0.910 0.632 0.952 0.758 CB 1.735 63 residues pruned to eliminate duplicates Z: 48 58.453 2.344 0.800 0.634 0.957 0.723 CB 1.860 49 residues pruned to eliminate duplicates Z: 20 50.627 2.277 0.958 0.809 1.000 0.789 CA 1.990 20 residues pruned to eliminate duplicates Z: 22 47.277 2.324 0.968 0.758 0.952 0.762 CB 1.883 22 residues pruned to eliminate duplicates Z: 22 53.464 2.391 1.049 0.798 0.952 0.857 CB 1.927 22 residues pruned to eliminate duplicates Z: 22 56.049 2.360 1.081 0.782 1.000 0.905 CB 1.942 22 residues pruned to eliminate duplicates Z: 22 57.192 2.367 1.233 0.787 0.952 0.857 CB 1.926 22 residues pruned to eliminate duplicates Z: 22 53.702 2.333 1.103 0.754 0.952 0.810 CB 2.001 22 residues pruned to eliminate duplicates Z: 22 61.512 2.390 1.205 0.799 1.000 0.857 CB 1.961 22 residues pruned to eliminate duplicates Z: 23 50.032 2.270 1.193 0.722 0.955 0.773 CB 1.838 23 residues pruned to eliminate duplicates Z: 22 61.886 2.396 1.267 0.809 1.000 0.905 CB 1.899 22 residues pruned to eliminate duplicates Z: 23 49.359 2.261 1.287 0.734 0.909 0.682 CB 1.814 23 residues pruned to eliminate duplicates Z: 21 60.570 2.425 1.188 0.806 1.000 0.800 CB 1.955 21 residues pruned to eliminate duplicates Z: 22 58.942 2.349 1.240 0.771 1.000 0.905 CB 1.923 22 residues pruned to eliminate duplicates Z: 16 66.826 2.530 1.178 0.933 1.000 0.867 CB 2.185 17 residues pruned to eliminate duplicates Z: 17 68.420 2.416 1.328 0.943 1.000 0.875 C 2.109 17 residues pruned to eliminate duplicates Z: 22 55.267 2.368 1.158 0.776 0.952 0.905 CB 1.942 22 residues pruned to eliminate duplicates Z: 22 56.337 2.251 1.308 0.792 0.952 0.762 CB 1.924 22 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 40.39 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.463, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.774 for dens.mod. cycle 2 = 0.301, Contrast = 0.620, Connect. = 0.812 for dens.mod. cycle 3 = 0.301, Contrast = 0.613, Connect. = 0.812 for dens.mod. cycle 4 = 0.301, Contrast = 0.616, Connect. = 0.813 for dens.mod. cycle 5 TimeTaking 38.25