null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:23:04 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: ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.ins Phases from ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.phi Native data from ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.hkl Listing output to ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.lst Phases output to ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.phs Poly-Ala trace output to ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 9883 Reflections read from file ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.phi 9883 Reflections read from file ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.hkl 9883 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by -0.000291h^2 -0.000291k^2 +0.000783l^2 +0.000000kl +0.000000hl +0.000000hk 11 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 128 x 128 x 13 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.760 = 0.238, Contrast = 0.041, Connect. = 0.508 for dens.mod. cycle 1 = 0.252, Contrast = 0.143, Connect. = 0.570 for dens.mod. cycle 2 = 0.268, Contrast = 0.252, Connect. = 0.630 for dens.mod. cycle 3 = 0.278, Contrast = 0.333, Connect. = 0.669 for dens.mod. cycle 4 = 0.292, Contrast = 0.384, Connect. = 0.693 for dens.mod. cycle 5 = 0.298, Contrast = 0.416, Connect. = 0.702 for dens.mod. cycle 6 = 0.300, Contrast = 0.443, Connect. = 0.712 for dens.mod. cycle 7 = 0.300, Contrast = 0.467, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.487, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.500, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 756 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.799 1.689 0.535 0.915 1.000 1.000 CB 1.118 B: 13 21.292 1.930 0.829 0.793 0.917 0.833 CB 1.469 C: 15 19.544 1.854 0.668 0.907 1.000 0.929 CB 1.200 15 residues pruned to eliminate duplicates D: 17 18.122 1.806 0.500 0.892 1.000 0.812 CB 1.201 14 residues pruned to eliminate duplicates E: 18 8.455 1.594 0.486 0.385 0.824 0.471 CB 1.187 F: 9 19.262 1.835 0.816 0.916 1.000 0.750 CB 1.443 9 residues pruned to eliminate duplicates G: 13 15.682 1.831 0.736 0.866 1.000 0.333 CB 1.042 15 residues pruned to eliminate duplicates H: 14 23.744 1.711 1.082 0.889 1.000 0.769 CB 1.331 14 residues pruned to eliminate duplicates I: 17 13.086 1.640 0.359 0.871 1.000 0.688 CB 1.070 17 residues pruned to eliminate duplicates J: 15 21.360 1.842 0.571 0.931 1.000 1.000 CB 1.379 15 residues pruned to eliminate duplicates K: 16 14.543 1.744 0.469 0.823 1.000 0.667 CB 1.108 15 residues pruned to eliminate duplicates L: 13 9.763 1.559 0.446 0.853 0.833 0.750 O 1.109 6 residues pruned to eliminate duplicates M: 13 14.383 1.837 0.424 0.894 0.917 0.917 CB 1.242 12 residues pruned to eliminate duplicates N: 14 17.130 1.763 1.004 0.942 1.000 0.769 CB 0.933 13 residues pruned to eliminate duplicates O: 7 5.488 1.610 0.715 0.390 0.833 0.667 CB 1.095 P: 6 3.640 1.579 0.409 0.292 0.800 0.600 N 1.155 Q: 11 4.840 1.475 0.796 0.229 0.700 0.200 CB 1.132 R: 8 6.304 1.793 0.221 0.602 1.000 0.571 CB 0.987 S: 10 12.268 1.589 0.657 0.863 1.000 0.667 CB 1.139 T: 9 4.370 1.573 0.499 0.380 0.750 0.500 CB 0.992 7 residues pruned to eliminate duplicates U: 6 6.613 1.479 0.559 0.885 1.000 1.000 N 0.926 V: 14 6.262 1.666 0.776 0.246 0.769 0.615 CB 1.023 6 residues pruned to eliminate duplicates W: 8 3.968 1.266 0.561 0.783 1.000 0.714 N 0.592 8 1.533 1.438 0.250 0.175 0.571 0.429 CB 0.836 ? X: 8 6.448 1.578 0.738 0.852 1.000 0.571 CB 0.657 Y: 16 16.514 1.806 0.334 0.861 1.000 0.667 CB 1.300 16 residues pruned to eliminate duplicates Z: 7 6.990 1.646 0.204 0.653 1.000 0.500 CB 1.248 Z: 10 4.298 1.765 0.356 0.251 0.778 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 9 2.108 1.474 0.725 0.200 0.500 0.375 N 0.837 4 residues pruned to eliminate duplicates Z: 7 5.963 1.491 0.680 0.499 0.833 0.667 N 1.167 7 residues pruned to eliminate duplicates Z: 10 12.292 1.633 0.854 0.857 1.000 0.333 CB 0.997 10 residues pruned to eliminate duplicates Z: 15 4.398 1.553 0.457 0.304 0.786 0.286 CB 0.822 Z: 13 16.206 1.612 0.694 0.888 1.000 0.833 O 1.234 14 residues pruned to eliminate duplicates Z: 10 9.978 1.644 0.625 0.626 1.000 0.778 CB 1.106 11 residues pruned to eliminate duplicates Z: 7 5.476 1.643 0.347 0.624 0.833 0.333 CB 1.078 6 residues pruned to eliminate duplicates Z: 13 16.899 1.668 0.706 0.853 0.917 0.750 CB 1.382 13 residues pruned to eliminate duplicates Z: 6 7.830 1.729 0.903 0.876 0.800 0.800 CB 0.967 6 residues pruned to eliminate duplicates Z: 8 7.859 1.625 0.743 0.852 1.000 0.857 CB 0.776 7 residues pruned to eliminate duplicates Z: 8 8.959 1.773 0.414 0.697 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 6 10.801 1.786 0.607 0.808 1.000 1.000 CB 1.287 7 residues pruned to eliminate duplicates Z: 7 3.117 1.433 0.127 0.687 0.667 0.667 O 0.996 7 residues pruned to eliminate duplicates Z: 10 9.055 1.578 1.004 0.851 1.000 0.667 CB 0.707 9 residues pruned to eliminate duplicates Z: 8 15.782 1.661 0.980 0.877 1.000 1.000 CA 1.317 Z: 8 8.878 1.630 0.442 0.851 1.000 0.857 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 4.734 1.615 0.350 0.635 0.833 0.667 CB 0.937 7 residues pruned to eliminate duplicates 6 1.775 1.313 0.192 0.612 0.800 0.600 CB 0.571 ? Z: 7 2.262 1.308 0.363 0.749 0.833 0.833 CB 0.497 Z: 6 6.428 1.711 0.548 0.547 1.000 0.800 CB 1.037 Z: 8 3.789 1.468 0.218 0.408 0.857 0.429 CB 1.029 Z: 11 12.766 1.532 0.821 0.901 1.000 0.800 CB 1.033 10 residues pruned to eliminate duplicates 6 1.043 1.671 0.376 0.105 0.400 0.400 CB 0.839 ? Z: 12 8.254 1.601 0.490 0.570 0.909 0.727 CB 1.072 12 residues pruned to eliminate duplicates Z: 10 5.037 1.616 0.187 0.847 1.000 0.667 CB 0.650 Z: 8 6.122 1.722 0.262 0.436 0.857 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 7 2.588 1.454 0.079 0.247 0.833 0.500 CB 1.083 Z: 6 3.323 1.600 0.269 0.379 0.800 0.600 CB 1.041 Z: 10 20.307 1.903 1.139 0.880 1.000 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 6 6.167 1.429 1.150 0.543 1.000 0.600 O 0.860 Z: 11 14.167 1.586 0.921 0.920 1.000 0.800 CB 1.036 11 residues pruned to eliminate duplicates Z: 10 4.164 1.494 0.246 0.330 0.778 0.333 N 1.155 Z: 6 6.020 1.540 0.298 0.795 1.000 0.600 O 1.040 6 residues pruned to eliminate duplicates Z: 11 14.250 1.640 0.633 0.906 0.900 0.900 CA 1.330 10 residues pruned to eliminate duplicates Z: 7 6.997 1.396 0.583 0.825 1.000 0.500 CB 0.976 Z: 15 16.039 1.573 0.623 0.822 1.000 0.714 O 1.270 14 residues pruned to eliminate duplicates Z: 13 4.766 1.700 0.697 0.256 0.750 0.417 CB 0.841 13 residues pruned to eliminate duplicates Z: 10 13.871 1.546 0.761 0.904 1.000 0.889 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 6.570 1.431 0.593 0.787 1.000 0.800 CB 1.001 7 residues pruned to eliminate duplicates Z: 7 2.271 1.371 0.243 0.419 0.667 0.500 CA 0.887 7 residues pruned to eliminate duplicates Z: 14 14.482 1.784 1.026 0.673 0.846 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 24 10.118 1.624 0.482 0.437 0.783 0.522 CB 1.195 14 residues pruned to eliminate duplicates Z: 6 3.363 1.170 0.461 0.627 0.800 0.800 CA 0.977 Z: 6 2.729 1.233 0.300 0.708 0.800 0.400 CB 0.788 Z: 9 12.181 1.608 0.819 0.907 1.000 1.000 CB 1.047 10 residues pruned to eliminate duplicates Z: 13 14.462 1.622 0.692 0.873 0.917 0.833 O 1.209 13 residues pruned to eliminate duplicates Z: 17 16.809 1.769 0.659 0.882 0.938 0.875 CB 1.105 17 residues pruned to eliminate duplicates 6 0.980 1.014 -0.129 0.426 0.800 0.400 C 0.670 ? Z: 11 9.987 1.741 0.641 0.700 1.000 0.700 CB 0.921 9 residues pruned to eliminate duplicates Z: 8 2.802 1.373 0.809 0.822 0.857 0.857 CB 0.376 Z: 9 3.243 1.581 0.666 0.322 0.625 0.250 CB 0.847 8 residues pruned to eliminate duplicates 6 0.934 1.336 0.788 0.299 0.600 0.600 CB 0.365 ? Z: 9 6.396 1.469 0.895 0.810 0.875 0.375 CB 0.709 9 residues pruned to eliminate duplicates Z: 11 5.867 1.725 0.717 0.766 1.000 0.700 CB 0.495 9 residues pruned to eliminate duplicates 6 1.637 1.304 0.272 0.176 0.600 0.400 O 1.088 ? Z: 16 12.457 1.675 0.426 0.887 0.933 0.800 CB 1.040 15 residues pruned to eliminate duplicates Z: 9 15.738 1.609 0.969 0.828 1.000 0.875 O 1.322 9 residues pruned to eliminate duplicates 6 1.715 1.244 0.402 0.474 0.800 0.600 O 0.564 ? Z: 6 7.707 1.547 0.892 0.544 1.000 0.600 CA 1.128 11 residues pruned to eliminate duplicates Z: 7 3.217 1.668 -0.105 0.335 0.833 0.500 CB 1.264 144 residues left after pruning, divided into chains as follows: A: 17 B: 9 C: 6 D: 7 E: 24 F: 6 G: 11 H: 24 I: 6 J: 20 K: 14 CC for partial structure against native data = 31.56 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.398, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 741 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.633 2.123 0.546 0.916 1.000 0.933 CB 1.480 B: 18 27.234 1.983 0.685 0.893 1.000 0.824 CB 1.419 16 residues pruned to eliminate duplicates C: 18 22.145 1.912 0.606 0.849 0.941 0.588 CB 1.378 18 residues pruned to eliminate duplicates D: 16 6.405 1.802 0.743 0.283 0.800 0.400 CB 0.840 E: 15 21.977 1.929 0.589 0.924 1.000 0.786 CB 1.346 F: 18 27.053 1.968 0.604 0.873 1.000 0.882 CB 1.514 17 residues pruned to eliminate duplicates G: 17 24.081 2.006 0.479 0.916 1.000 0.875 CB 1.433 17 residues pruned to eliminate duplicates H: 18 23.452 1.878 0.576 0.907 1.000 0.882 CB 1.366 18 residues pruned to eliminate duplicates I: 34 20.939 1.747 0.712 0.571 0.909 0.667 CB 1.252 J: 15 22.815 1.932 0.807 0.810 1.000 0.714 CB 1.334 15 residues pruned to eliminate duplicates K: 14 21.673 1.985 0.809 0.889 0.923 0.769 CB 1.306 14 residues pruned to eliminate duplicates L: 14 21.789 1.965 0.738 0.907 1.000 0.923 CB 1.258 14 residues pruned to eliminate duplicates M: 16 15.432 1.729 0.453 0.887 1.000 0.867 CB 1.143 N: 16 26.383 2.100 0.618 0.886 1.000 0.933 CB 1.447 17 residues pruned to eliminate duplicates O: 16 18.158 2.015 0.200 0.886 1.000 0.800 CB 1.398 16 residues pruned to eliminate duplicates P: 9 13.412 1.951 0.672 0.855 1.000 0.875 CB 1.072 10 residues pruned to eliminate duplicates Q: 16 23.708 2.063 0.462 0.912 1.000 0.933 CB 1.437 16 residues pruned to eliminate duplicates R: 15 17.446 1.888 0.327 0.910 1.000 0.857 CB 1.320 15 residues pruned to eliminate duplicates S: 11 11.534 1.811 0.755 0.599 0.800 0.700 CB 1.305 11 residues pruned to eliminate duplicates T: 16 20.907 2.015 0.439 0.832 1.000 0.733 CB 1.397 16 residues pruned to eliminate duplicates U: 17 27.169 2.070 0.763 0.850 0.938 0.750 CB 1.471 17 residues pruned to eliminate duplicates V: 15 22.890 1.938 0.808 0.871 1.000 0.714 CB 1.274 15 residues pruned to eliminate duplicates W: 17 24.872 2.043 0.491 0.924 1.000 0.812 CB 1.433 17 residues pruned to eliminate duplicates X: 16 18.244 2.081 0.258 0.886 0.933 0.867 CB 1.391 16 residues pruned to eliminate duplicates Y: 7 6.101 1.413 0.625 0.863 0.833 0.667 O 0.955 7 residues pruned to eliminate duplicates Z: 15 16.983 1.651 0.518 0.854 1.000 0.714 CB 1.338 15 residues pruned to eliminate duplicates Z: 17 11.600 1.712 0.431 0.712 0.812 0.562 CB 1.203 Z: 15 17.926 1.684 0.570 0.846 0.929 0.643 CB 1.450 15 residues pruned to eliminate duplicates Z: 26 24.350 1.767 0.732 0.709 0.960 0.640 CB 1.371 29 residues pruned to eliminate duplicates Z: 14 11.815 1.662 0.817 0.539 0.846 0.615 CB 1.235 Z: 10 11.887 1.815 0.632 0.882 0.889 0.889 CB 1.089 10 residues pruned to eliminate duplicates Z: 11 12.251 1.886 0.791 0.688 1.000 0.600 CB 0.966 Z: 20 10.572 1.547 0.528 0.585 0.789 0.684 CB 1.197 20 residues pruned to eliminate duplicates Z: 9 9.357 1.480 0.793 0.686 1.000 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 16 18.616 1.880 0.522 0.920 1.000 1.000 CB 1.183 16 residues pruned to eliminate duplicates Z: 9 15.266 1.711 1.115 0.663 0.875 0.500 N 1.466 10 residues pruned to eliminate duplicates Z: 16 17.571 1.870 0.645 0.903 0.933 0.800 CB 1.127 15 residues pruned to eliminate duplicates Z: 9 9.266 1.888 0.331 0.846 0.875 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 6.657 1.954 0.812 0.383 0.714 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 10 13.827 1.737 0.642 0.770 1.000 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 14 4.981 1.702 0.382 0.202 0.769 0.538 CB 1.087 14 residues pruned to eliminate duplicates Z: 11 15.395 1.851 0.520 0.822 1.000 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 20 8.762 1.772 0.393 0.354 0.789 0.474 CB 1.208 20 residues pruned to eliminate duplicates Z: 12 12.463 1.742 0.484 0.809 0.818 0.636 CB 1.357 11 residues pruned to eliminate duplicates Z: 14 18.648 1.960 0.881 0.906 0.846 0.769 CB 1.179 14 residues pruned to eliminate duplicates Z: 15 14.425 1.649 0.525 0.862 1.000 0.714 CB 1.125 15 residues pruned to eliminate duplicates Z: 10 15.533 1.932 0.695 0.922 1.000 1.000 CB 1.112 10 residues pruned to eliminate duplicates Z: 12 16.956 1.723 0.589 0.917 1.000 0.909 CB 1.318 12 residues pruned to eliminate duplicates Z: 8 9.562 1.782 0.667 0.878 1.000 0.857 CB 0.882 8 residues pruned to eliminate duplicates Z: 15 22.875 2.063 0.586 0.919 1.000 0.857 CB 1.317 15 residues pruned to eliminate duplicates Z: 15 17.843 1.559 0.821 0.810 1.000 0.929 CB 1.282 15 residues pruned to eliminate duplicates Z: 25 23.778 1.805 0.686 0.728 1.000 0.750 CB 1.299 25 residues pruned to eliminate duplicates Z: 9 6.251 1.699 0.622 0.347 0.750 0.625 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 2.212 1.633 0.384 0.163 0.600 0.200 CB 1.100 Z: 16 19.569 1.853 0.458 0.907 1.000 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 14 14.010 1.696 0.606 0.890 1.000 0.846 CB 1.026 14 residues pruned to eliminate duplicates Z: 6 5.890 1.469 0.255 0.856 1.000 0.800 O 1.054 Z: 14 13.789 1.668 0.584 0.868 1.000 0.692 CB 1.058 14 residues pruned to eliminate duplicates Z: 16 20.798 2.025 0.446 0.857 1.000 0.800 CB 1.352 16 residues pruned to eliminate duplicates Z: 12 5.714 1.598 -0.116 0.863 0.909 0.545 CA 0.984 12 residues pruned to eliminate duplicates Z: 12 4.271 1.823 0.587 0.202 0.818 0.273 CB 0.775 12 residues pruned to eliminate duplicates Z: 11 8.994 1.729 0.432 0.510 0.900 0.600 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 5.865 1.494 0.365 0.472 0.875 0.375 CB 1.195 Z: 7 8.040 1.655 0.526 0.645 1.000 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 15 15.436 1.734 1.085 0.886 0.929 0.714 CB 0.887 16 residues pruned to eliminate duplicates Z: 13 18.974 1.623 0.933 0.850 1.000 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 8 4.340 1.525 0.386 0.281 1.000 0.286 CB 0.994 Z: 8 3.392 1.645 -0.069 0.822 1.000 0.714 CB 0.633 Z: 32 18.114 1.680 0.519 0.594 0.871 0.548 CB 1.338 32 residues pruned to eliminate duplicates Z: 9 5.912 1.407 0.285 0.783 1.000 0.875 CB 0.901 6 residues pruned to eliminate duplicates Z: 7 4.068 1.483 0.355 0.363 1.000 0.333 CB 0.958 Z: 12 13.811 1.788 0.834 0.904 0.909 0.909 CB 0.995 12 residues pruned to eliminate duplicates Z: 6 4.692 1.730 -0.149 0.847 1.000 0.800 CB 1.058 8 residues pruned to eliminate duplicates Z: 8 6.117 1.393 0.350 0.842 0.857 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 7 9.607 1.816 0.819 0.510 0.833 0.667 CA 1.411 7 residues pruned to eliminate duplicates Z: 12 13.656 1.729 0.919 0.829 0.909 0.455 CB 1.027 12 residues pruned to eliminate duplicates Z: 11 12.131 1.754 0.180 0.908 1.000 1.000 CA 1.317 11 residues pruned to eliminate duplicates Z: 10 13.064 1.801 0.378 0.905 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 9.337 1.682 0.478 0.709 1.000 0.667 CB 1.036 11 residues pruned to eliminate duplicates Z: 9 10.958 1.766 0.573 0.576 0.875 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 8 3.932 1.593 0.055 0.438 0.857 0.714 CB 1.099 Z: 6 5.288 1.592 0.757 0.885 1.000 1.000 CB 0.610 Z: 12 13.531 1.817 0.611 0.674 1.000 0.727 CB 1.187 13 residues pruned to eliminate duplicates Z: 16 9.873 1.682 0.349 0.812 0.933 0.667 CB 0.918 15 residues pruned to eliminate duplicates Z: 13 14.804 1.635 0.668 0.822 0.917 0.833 CB 1.292 13 residues pruned to eliminate duplicates Z: 6 2.125 1.453 0.388 0.284 0.600 0.400 CB 1.002 Z: 6 6.019 1.454 0.483 0.819 0.800 0.800 CA 1.182 5 residues pruned to eliminate duplicates Z: 9 4.942 1.585 0.357 0.733 0.875 0.875 CB 0.753 9 residues pruned to eliminate duplicates Z: 10 15.663 1.722 0.775 0.805 1.000 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 6 5.915 1.483 0.986 0.848 1.000 0.800 CB 0.667 6 residues pruned to eliminate duplicates Z: 10 3.423 1.639 0.614 0.343 0.556 0.556 CB 0.921 Z: 8 8.949 1.795 0.839 0.424 0.857 0.286 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 4.609 1.286 0.844 0.487 0.833 0.667 O 0.965 Z: 6 2.053 1.424 0.464 0.273 0.600 0.400 CB 0.949 Z: 7 3.034 1.506 0.343 0.325 0.667 0.500 CB 1.113 Z: 7 6.812 1.420 0.559 0.800 1.000 0.833 N 0.967 Z: 16 25.291 2.052 0.678 0.880 1.000 0.867 CB 1.374 16 residues pruned to eliminate duplicates Z: 6 2.416 1.522 0.125 0.306 0.800 0.400 CB 0.978 Z: 7 2.626 1.583 0.161 0.372 0.667 0.333 N 1.004 Z: 17 22.954 1.930 0.764 0.861 0.938 0.812 CB 1.322 17 residues pruned to eliminate duplicates Z: 8 6.861 1.392 0.501 0.821 1.000 0.857 CA 0.939 8 residues pruned to eliminate duplicates Z: 8 3.327 1.313 0.350 0.840 1.000 0.714 CB 0.530 8 residues pruned to eliminate duplicates Z: 15 9.136 1.650 0.295 0.714 0.857 0.643 CB 1.098 15 residues pruned to eliminate duplicates Z: 10 2.032 1.369 0.418 0.349 0.778 0.667 CB 0.529 Using tripeptides from previous cycle as seeds Z: 22 20.143 1.953 0.416 0.758 0.952 0.762 CB 1.327 22 residues pruned to eliminate duplicates Z: 21 16.473 1.966 0.228 0.754 0.900 0.750 CB 1.353 21 residues pruned to eliminate duplicates Z: 17 18.238 2.026 0.270 0.829 1.000 0.750 CB 1.334 17 residues pruned to eliminate duplicates Z: 17 24.214 2.052 0.541 0.871 1.000 0.688 CB 1.397 17 residues pruned to eliminate duplicates Z: 20 20.937 1.985 0.530 0.761 0.947 0.684 CB 1.324 20 residues pruned to eliminate duplicates Z: 21 20.329 1.928 0.569 0.766 0.900 0.800 CB 1.319 21 residues pruned to eliminate duplicates Z: 13 19.236 1.967 0.676 0.850 0.917 0.833 CB 1.361 13 residues pruned to eliminate duplicates Z: 17 23.552 2.011 0.743 0.804 0.938 0.750 CB 1.374 17 residues pruned to eliminate duplicates Z: 18 23.987 2.035 0.585 0.806 1.000 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 16 29.229 2.130 0.728 0.913 1.000 0.867 CB 1.451 18 residues pruned to eliminate duplicates Z: 17 26.423 2.067 0.604 0.913 1.000 0.812 CB 1.410 17 residues pruned to eliminate duplicates Z: 18 20.420 1.982 0.631 0.795 0.941 0.706 CB 1.257 18 residues pruned to eliminate duplicates Z: 17 23.493 2.071 0.594 0.834 0.938 0.812 CB 1.423 17 residues pruned to eliminate duplicates Z: 17 22.240 2.047 0.522 0.843 1.000 0.750 CB 1.329 17 residues pruned to eliminate duplicates Z: 29 23.586 1.856 0.624 0.701 0.929 0.714 CB 1.326 29 residues pruned to eliminate duplicates Z: 12 7.628 1.812 0.870 0.152 0.818 0.364 CB 1.272 12 residues pruned to eliminate duplicates Z: 6 8.323 1.781 1.088 0.274 0.800 0.600 CB 1.617 10 residues pruned to eliminate duplicates Z: 6 7.297 1.551 0.679 0.754 0.800 0.400 CB 1.250 6 residues pruned to eliminate duplicates Z: 13 7.096 1.927 0.888 0.177 0.833 0.333 CB 0.998 13 residues pruned to eliminate duplicates Z: 17 6.523 1.903 0.574 0.249 0.812 0.500 CB 0.895 24 residues pruned to eliminate duplicates Z: 6 2.820 1.618 0.731 0.294 0.600 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 17 8.032 1.803 0.733 0.266 0.812 0.438 CB 1.033 12 residues pruned to eliminate duplicates Z: 6 3.204 1.686 -0.037 0.515 0.800 0.200 CB 1.086 5 residues pruned to eliminate duplicates Z: 15 18.771 1.692 0.670 0.904 1.000 0.714 CB 1.264 15 residues pruned to eliminate duplicates Z: 20 12.052 1.611 0.772 0.581 0.842 0.526 CB 1.063 20 residues pruned to eliminate duplicates Z: 28 21.842 1.733 0.714 0.625 0.852 0.704 CB 1.476 28 residues pruned to eliminate duplicates Z: 14 18.556 1.748 0.709 0.901 0.923 0.692 CB 1.331 14 residues pruned to eliminate duplicates Z: 18 19.185 1.732 0.837 0.694 1.000 0.706 CB 1.224 18 residues pruned to eliminate duplicates Z: 23 17.281 1.687 0.802 0.620 0.909 0.727 CB 1.191 23 residues pruned to eliminate duplicates Z: 15 16.022 1.707 0.838 0.765 0.857 0.643 CB 1.259 15 residues pruned to eliminate duplicates Z: 17 18.223 1.634 0.927 0.775 0.875 0.562 N 1.298 17 residues pruned to eliminate duplicates Z: 19 14.279 1.682 0.595 0.646 0.833 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 27 17.154 1.646 0.645 0.607 0.923 0.577 CB 1.216 27 residues pruned to eliminate duplicates Z: 18 15.444 1.739 0.522 0.659 0.941 0.588 CB 1.297 18 residues pruned to eliminate duplicates Z: 24 14.629 1.771 0.578 0.632 0.783 0.478 CB 1.233 24 residues pruned to eliminate duplicates Z: 30 22.421 1.700 0.747 0.623 0.897 0.690 CB 1.392 30 residues pruned to eliminate duplicates Z: 25 22.153 1.765 0.738 0.711 0.917 0.583 CB 1.328 25 residues pruned to eliminate duplicates Z: 24 23.547 1.809 0.811 0.756 0.913 0.652 CB 1.306 24 residues pruned to eliminate duplicates Z: 27 21.484 1.739 0.793 0.693 0.923 0.692 CB 1.227 27 residues pruned to eliminate duplicates Z: 26 22.629 1.782 0.678 0.687 0.920 0.720 CB 1.387 26 residues pruned to eliminate duplicates Z: 31 15.940 1.751 0.594 0.589 0.800 0.667 CB 1.197 31 residues pruned to eliminate duplicates Z: 14 13.002 1.788 0.693 0.511 0.846 0.692 N 1.392 14 residues pruned to eliminate duplicates Z: 27 19.925 1.680 0.843 0.650 0.923 0.577 CB 1.190 27 residues pruned to eliminate duplicates Z: 11 13.325 1.824 0.612 0.615 0.900 0.900 CB 1.427 11 residues pruned to eliminate duplicates Z: 16 9.202 1.703 0.643 0.392 0.800 0.467 CB 1.191 16 residues pruned to eliminate duplicates Z: 6 3.777 1.514 0.335 0.596 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 8 5.659 1.384 0.234 0.752 1.000 0.714 O 1.001 8 residues pruned to eliminate duplicates Z: 6 7.576 1.566 0.467 0.829 1.000 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 3.288 1.368 0.306 0.712 0.800 0.000 CB 0.849 Z: 6 2.731 1.525 0.281 0.272 0.800 0.600 N 1.013 6 residues pruned to eliminate duplicates Z: 10 11.215 1.827 0.504 0.616 0.889 0.444 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 8.938 1.849 0.291 0.649 0.875 0.375 CB 1.317 9 residues pruned to eliminate duplicates Z: 8 10.588 1.922 0.503 0.660 1.000 0.714 CB 1.194 8 residues pruned to eliminate duplicates Z: 13 10.492 1.818 0.536 0.577 0.917 0.667 CB 1.098 13 residues pruned to eliminate duplicates Z: 6 3.000 1.614 0.548 0.493 0.800 0.600 CB 0.676 Z: 12 14.483 1.963 0.430 0.776 0.909 0.909 CB 1.342 12 residues pruned to eliminate duplicates Z: 18 10.973 1.820 0.137 0.583 0.941 0.765 CB 1.262 18 residues pruned to eliminate duplicates Z: 28 16.938 1.791 0.537 0.590 0.926 0.519 CB 1.174 23 residues pruned to eliminate duplicates Z: 16 23.705 1.885 0.898 0.861 1.000 0.667 CB 1.256 16 residues pruned to eliminate duplicates Z: 27 14.965 1.750 0.674 0.578 0.923 0.500 CB 1.007 63 residues pruned to eliminate duplicates Z: 27 19.202 1.813 0.746 0.622 0.885 0.615 CB 1.199 28 residues pruned to eliminate duplicates Z: 14 23.266 1.927 1.080 0.893 1.000 0.538 CB 1.156 14 residues pruned to eliminate duplicates Z: 14 19.222 1.938 0.742 0.856 0.923 0.769 CB 1.262 14 residues pruned to eliminate duplicates Z: 22 19.588 1.846 0.478 0.767 1.000 0.810 CB 1.237 22 residues pruned to eliminate duplicates Z: 28 16.476 1.836 0.555 0.638 0.815 0.704 CB 1.198 28 residues pruned to eliminate duplicates Z: 19 16.106 1.849 0.490 0.710 0.889 0.778 CB 1.281 19 residues pruned to eliminate duplicates Z: 28 19.765 1.771 0.606 0.651 0.963 0.741 CB 1.207 27 residues pruned to eliminate duplicates Z: 6 2.361 1.413 0.495 0.298 0.600 0.400 N 1.045 6 residues pruned to eliminate duplicates Z: 19 9.775 1.624 0.558 0.344 0.833 0.556 CB 1.295 24 residues pruned to eliminate duplicates Z: 10 8.650 1.753 -0.031 0.908 1.000 0.889 CA 1.206 Z: 11 9.473 1.756 -0.011 0.903 1.000 1.000 CA 1.230 9 residues pruned to eliminate duplicates Z: 12 10.445 1.730 -0.001 0.872 1.000 0.909 CB 1.327 12 residues pruned to eliminate duplicates Z: 11 10.676 1.766 0.039 0.875 1.000 0.800 CB 1.339 12 residues pruned to eliminate duplicates Z: 12 11.479 1.751 0.033 0.875 1.000 0.818 CA 1.392 11 residues pruned to eliminate duplicates Z: 11 15.637 1.813 0.541 0.855 1.000 0.800 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 14.826 1.742 0.709 0.895 1.000 0.700 CB 1.129 11 residues pruned to eliminate duplicates Z: 11 15.655 1.747 0.784 0.910 1.000 0.800 CB 1.126 11 residues pruned to eliminate duplicates Z: 14 9.669 1.657 0.261 0.848 1.000 0.769 CB 0.951 14 residues pruned to eliminate duplicates Z: 11 5.374 1.647 0.288 0.393 0.900 0.600 CB 0.997 Z: 8 6.369 1.627 0.472 0.795 1.000 0.857 CB 0.776 10 residues pruned to eliminate duplicates Z: 6 8.256 1.748 0.470 0.860 1.000 1.000 CB 1.056 9 residues pruned to eliminate duplicates Z: 20 10.580 1.607 0.208 0.731 0.947 0.632 CB 1.073 19 residues pruned to eliminate duplicates Z: 10 5.322 1.421 0.624 0.703 1.000 0.556 CB 0.639 10 residues pruned to eliminate duplicates Z: 8 4.361 1.573 0.263 0.658 0.714 0.429 CB 1.003 8 residues pruned to eliminate duplicates Z: 12 10.015 1.802 0.583 0.640 1.000 0.727 CB 0.928 12 residues pruned to eliminate duplicates Z: 9 15.454 1.923 0.727 0.883 1.000 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 10 10.866 1.849 0.455 0.802 1.000 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 12 6.887 1.822 0.320 0.661 0.909 0.727 CB 0.818 12 residues pruned to eliminate duplicates Z: 10 10.730 1.918 0.544 0.798 1.000 0.778 CB 0.930 10 residues pruned to eliminate duplicates Z: 10 14.996 1.968 0.529 0.807 1.000 1.000 CB 1.271 11 residues pruned to eliminate duplicates Z: 12 14.871 1.820 0.604 0.865 1.000 0.818 CB 1.125 11 residues pruned to eliminate duplicates Z: 10 13.738 1.949 0.414 0.798 1.000 0.889 CB 1.281 11 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 6 D: 16 E: 9 F: 29 G: 32 H: 18 I: 15 CC for partial structure against native data = 34.32 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.433, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.572, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.584, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 743 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 183 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 29.171 2.082 0.610 0.917 1.000 0.750 CB 1.535 B: 16 30.751 2.098 0.763 0.908 1.000 0.933 CB 1.525 17 residues pruned to eliminate duplicates C: 17 22.778 2.030 0.310 0.901 1.000 1.000 CB 1.528 16 residues pruned to eliminate duplicates D: 18 26.229 1.947 0.473 0.905 1.000 1.000 CB 1.579 18 residues pruned to eliminate duplicates E: 17 29.856 2.094 0.663 0.897 1.000 0.812 CB 1.535 17 residues pruned to eliminate duplicates F: 17 25.209 1.904 0.645 0.906 1.000 0.875 CA 1.431 G: 16 20.729 2.045 0.195 0.926 1.000 0.933 CA 1.536 16 residues pruned to eliminate duplicates H: 13 9.855 1.572 0.901 0.525 0.750 0.667 CB 1.238 I: 16 15.838 1.815 0.368 0.932 1.000 1.000 CB 1.151 J: 25 27.275 1.840 0.929 0.721 0.958 0.792 CB 1.340 K: 16 21.835 2.068 0.214 0.888 1.000 0.867 CA 1.618 16 residues pruned to eliminate duplicates L: 17 30.265 2.083 0.711 0.904 1.000 0.938 CB 1.512 17 residues pruned to eliminate duplicates M: 15 25.580 1.990 0.644 0.915 1.000 1.000 CB 1.477 16 residues pruned to eliminate duplicates N: 16 18.899 1.824 0.503 0.927 1.000 1.000 CB 1.247 16 residues pruned to eliminate duplicates O: 16 25.794 1.913 0.812 0.874 0.933 0.867 CB 1.498 15 residues pruned to eliminate duplicates P: 16 27.865 2.084 0.547 0.902 1.000 0.867 CB 1.592 16 residues pruned to eliminate duplicates Q: 33 21.757 1.831 0.634 0.612 0.906 0.781 CB 1.275 25 residues pruned to eliminate duplicates R: 16 26.374 1.983 0.751 0.886 0.933 0.867 CB 1.516 17 residues pruned to eliminate duplicates S: 17 33.430 2.071 0.846 0.915 1.000 0.812 CB 1.544 17 residues pruned to eliminate duplicates T: 15 27.294 1.995 0.863 0.893 1.000 0.857 CB 1.409 15 residues pruned to eliminate duplicates U: 16 24.825 1.939 0.783 0.864 0.933 0.867 CB 1.457 16 residues pruned to eliminate duplicates V: 9 6.275 1.848 0.357 0.388 0.875 0.500 CB 1.138 W: 20 13.086 1.621 0.677 0.690 0.895 0.737 CB 1.037 X: 17 33.139 2.033 0.954 0.913 1.000 0.938 CB 1.475 17 residues pruned to eliminate duplicates Y: 10 14.615 1.735 1.120 0.607 0.778 0.778 O 1.539 13 residues pruned to eliminate duplicates Z: 16 18.584 1.941 0.349 0.876 0.933 0.933 CA 1.427 16 residues pruned to eliminate duplicates Z: 9 8.724 1.729 1.102 0.259 0.875 0.500 CB 1.277 Z: 15 15.979 1.712 0.602 0.784 0.929 0.857 CA 1.306 15 residues pruned to eliminate duplicates Z: 12 16.591 1.623 0.826 0.822 1.000 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 15 11.324 1.608 0.557 0.828 1.000 0.714 CB 0.910 15 residues pruned to eliminate duplicates Z: 18 21.047 1.924 0.516 0.822 1.000 0.765 CB 1.324 18 residues pruned to eliminate duplicates Z: 9 9.117 1.926 0.390 0.903 1.000 0.750 CB 0.858 9 residues pruned to eliminate duplicates Z: 17 28.762 1.894 0.895 0.912 0.938 0.812 CA 1.513 17 residues pruned to eliminate duplicates Z: 34 21.476 1.749 0.536 0.634 0.970 0.727 CB 1.265 34 residues pruned to eliminate duplicates Z: 14 17.197 1.756 0.567 0.863 1.000 0.769 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 21.758 1.859 0.827 0.926 1.000 0.786 CB 1.201 15 residues pruned to eliminate duplicates Z: 9 9.327 1.901 0.138 0.913 1.000 1.000 CB 1.079 9 residues pruned to eliminate duplicates Z: 9 13.729 1.743 0.924 0.708 0.875 0.875 N 1.370 Z: 14 17.708 1.705 0.540 0.823 1.000 0.769 CB 1.414 14 residues pruned to eliminate duplicates Z: 16 17.761 1.609 0.837 0.811 0.933 0.867 CB 1.268 16 residues pruned to eliminate duplicates Z: 16 26.110 2.055 0.686 0.902 0.933 0.733 CB 1.488 16 residues pruned to eliminate duplicates Z: 14 24.631 2.024 0.567 0.875 1.000 1.000 CA 1.567 14 residues pruned to eliminate duplicates 7 1.153 1.674 0.859 0.884 1.000 0.833 CB 0.109 ? Z: 16 21.042 2.013 0.241 0.936 1.000 0.933 CA 1.514 16 residues pruned to eliminate duplicates Z: 13 7.068 1.677 0.157 0.366 1.000 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 31.320 2.114 0.944 0.911 0.923 0.923 CB 1.622 14 residues pruned to eliminate duplicates Z: 14 18.081 1.702 0.772 0.848 0.923 0.615 CA 1.336 14 residues pruned to eliminate duplicates Z: 14 18.437 1.779 0.565 0.836 1.000 0.692 CA 1.375 14 residues pruned to eliminate duplicates Z: 9 8.585 1.659 0.536 0.575 0.875 0.625 N 1.266 9 residues pruned to eliminate duplicates Z: 8 6.101 1.766 0.041 0.538 0.857 0.714 CB 1.410 8 residues pruned to eliminate duplicates Z: 7 9.180 2.005 0.214 0.614 1.000 0.667 CB 1.382 8 residues pruned to eliminate duplicates Z: 7 6.529 1.869 0.317 0.273 1.000 0.500 CB 1.401 7 residues pruned to eliminate duplicates Z: 9 7.355 1.746 0.302 0.445 0.875 0.500 CB 1.383 8 residues pruned to eliminate duplicates Z: 17 20.605 1.901 0.574 0.811 0.938 0.750 CB 1.400 17 residues pruned to eliminate duplicates Z: 13 11.569 1.604 0.560 0.853 1.000 0.833 CB 0.986 13 residues pruned to eliminate duplicates Z: 16 16.329 1.774 0.644 0.912 1.000 0.867 CB 1.024 16 residues pruned to eliminate duplicates Z: 17 17.107 1.741 0.514 0.871 1.000 0.938 CB 1.183 17 residues pruned to eliminate duplicates Z: 15 20.673 1.850 0.770 0.890 1.000 0.786 CB 1.214 16 residues pruned to eliminate duplicates Z: 6 4.897 1.442 1.036 0.721 0.600 0.400 N 1.017 6 residues pruned to eliminate duplicates Z: 21 18.075 1.804 0.744 0.624 0.950 0.800 CB 1.203 21 residues pruned to eliminate duplicates Z: 15 21.188 1.876 0.674 0.927 1.000 1.000 CB 1.264 15 residues pruned to eliminate duplicates Z: 8 11.096 1.892 0.404 0.673 1.000 0.571 CB 1.345 10 residues pruned to eliminate duplicates Z: 18 25.519 1.970 0.710 0.887 1.000 0.765 CB 1.324 18 residues pruned to eliminate duplicates Z: 6 6.280 1.637 0.426 0.431 1.000 0.800 CB 1.293 Z: 9 8.155 1.900 0.309 0.531 0.875 0.625 CB 1.285 9 residues pruned to eliminate duplicates Z: 14 11.556 1.567 0.725 0.883 1.000 0.615 CB 0.857 14 residues pruned to eliminate duplicates 6 1.560 1.143 0.255 0.363 0.800 0.600 CB 0.705 ? Z: 8 5.080 1.622 0.088 0.677 1.000 0.571 CB 0.924 Z: 11 16.555 1.759 0.704 0.868 1.000 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 15 17.005 1.680 0.708 0.877 0.929 0.714 CA 1.239 15 residues pruned to eliminate duplicates Z: 16 26.775 2.046 0.700 0.903 1.000 0.800 CB 1.417 16 residues pruned to eliminate duplicates 10 1.914 1.515 0.302 0.142 0.667 0.444 CB 0.756 ? Z: 7 7.741 1.762 0.155 0.742 0.833 0.833 CB 1.500 Z: 8 5.000 1.794 -0.031 0.421 1.000 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 15 18.929 1.844 0.723 0.838 0.929 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 15 18.204 1.700 0.796 0.844 1.000 0.571 CB 1.186 15 residues pruned to eliminate duplicates Z: 16 16.246 1.795 0.753 0.919 1.000 0.867 CB 0.939 16 residues pruned to eliminate duplicates Z: 7 8.689 1.791 0.728 0.501 1.000 0.667 CB 1.145 Z: 6 6.743 1.456 0.421 0.887 1.000 0.800 CB 1.051 Z: 9 6.725 1.694 0.430 0.471 0.750 0.375 CB 1.348 Z: 15 11.559 1.705 0.352 0.611 0.929 0.643 CB 1.299 8 residues pruned to eliminate duplicates Z: 6 8.470 1.453 0.869 0.835 1.000 0.800 CA 1.045 6 residues pruned to eliminate duplicates Z: 6 3.734 1.588 -0.086 0.467 1.000 0.600 CB 1.191 6 residues pruned to eliminate duplicates Z: 13 12.143 1.668 0.486 0.845 0.917 0.750 CB 1.147 13 residues pruned to eliminate duplicates Z: 7 3.763 1.428 0.638 0.464 0.667 0.500 O 1.022 Z: 27 16.007 1.778 0.539 0.538 0.923 0.654 CB 1.198 27 residues pruned to eliminate duplicates Z: 13 5.455 1.640 0.236 0.415 0.833 0.500 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 5.218 1.479 0.837 0.256 0.857 0.143 CB 1.120 Z: 7 6.574 1.713 0.792 0.883 1.000 1.000 CB 0.632 Z: 7 7.050 1.548 0.746 0.592 0.833 0.667 CB 1.170 Z: 15 15.949 1.670 0.540 0.784 0.929 0.857 CB 1.390 15 residues pruned to eliminate duplicates Z: 12 4.204 1.435 0.448 0.320 0.818 0.364 CB 0.910 Z: 11 4.581 1.357 0.638 0.257 0.800 0.400 N 1.075 Z: 7 2.431 1.588 0.236 0.210 0.667 0.500 CB 1.068 Z: 9 4.019 1.393 0.801 0.347 0.750 0.500 CB 0.892 Z: 6 3.649 1.444 0.217 0.647 0.800 0.800 CB 1.012 Z: 6 3.112 1.618 0.116 0.560 1.000 0.800 CB 0.727 Z: 20 10.872 1.681 0.583 0.445 0.789 0.421 CB 1.257 20 residues pruned to eliminate duplicates Z: 7 3.200 1.583 0.738 0.225 0.833 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 6 4.858 1.553 0.305 0.648 0.800 0.600 CB 1.167 Using tripeptides from previous cycle as seeds Z: 9 3.838 1.249 0.947 0.535 0.875 0.250 N 0.616 Z: 6 4.910 1.487 0.658 0.359 0.800 0.600 O 1.296 Z: 6 2.753 1.499 0.468 0.291 1.000 0.600 CB 0.707 Z: 17 22.873 1.907 0.536 0.867 1.000 0.875 CB 1.428 17 residues pruned to eliminate duplicates Z: 17 22.653 2.039 0.501 0.792 0.938 0.688 CB 1.527 17 residues pruned to eliminate duplicates Z: 17 25.874 2.014 0.640 0.836 0.938 0.750 CB 1.564 17 residues pruned to eliminate duplicates Z: 16 26.499 2.110 0.518 0.897 0.933 0.733 CB 1.638 16 residues pruned to eliminate duplicates Z: 17 20.214 2.035 0.305 0.842 1.000 0.812 CB 1.419 17 residues pruned to eliminate duplicates Z: 12 27.234 2.136 0.659 0.912 1.000 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 15 27.388 2.160 0.584 0.895 0.929 0.929 CB 1.652 15 residues pruned to eliminate duplicates Z: 13 27.600 2.145 0.738 0.860 0.917 0.833 CB 1.714 13 residues pruned to eliminate duplicates Z: 15 25.839 2.099 0.523 0.863 1.000 0.857 CB 1.585 15 residues pruned to eliminate duplicates Z: 17 27.912 2.080 0.608 0.912 1.000 0.812 CB 1.478 17 residues pruned to eliminate duplicates Z: 22 20.626 1.980 0.404 0.757 0.905 0.714 CB 1.423 26 residues pruned to eliminate duplicates Z: 18 29.762 1.957 0.699 0.906 1.000 0.706 CB 1.545 18 residues pruned to eliminate duplicates Z: 17 28.036 2.102 0.726 0.845 0.938 0.750 CB 1.532 22 residues pruned to eliminate duplicates Z: 16 28.793 2.129 0.523 0.931 1.000 0.933 CB 1.603 16 residues pruned to eliminate duplicates Z: 6 4.345 1.483 0.188 0.656 0.800 0.600 O 1.193 6 residues pruned to eliminate duplicates Z: 7 4.697 1.387 0.320 0.654 0.833 0.500 O 1.089 5 residues pruned to eliminate duplicates Z: 8 7.930 1.453 0.534 0.772 0.857 0.571 CA 1.234 8 residues pruned to eliminate duplicates Z: 8 5.973 1.335 0.582 0.815 0.857 0.429 N 0.948 7 residues pruned to eliminate duplicates Z: 7 6.943 1.319 0.574 0.810 1.000 0.500 CA 1.043 7 residues pruned to eliminate duplicates Z: 8 6.579 1.443 0.557 0.689 0.857 0.286 CB 1.086 6 residues pruned to eliminate duplicates Z: 9 8.924 1.408 0.377 0.878 1.000 0.625 CB 1.181 9 residues pruned to eliminate duplicates Z: 12 6.528 1.851 0.297 0.384 0.818 0.455 CB 1.134 Z: 7 4.503 1.456 0.452 0.506 0.833 0.333 CB 1.038 5 residues pruned to eliminate duplicates Z: 9 7.380 1.672 0.396 0.505 1.000 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 6.415 1.764 0.189 0.619 1.000 1.000 CB 1.223 6 residues pruned to eliminate duplicates Z: 20 27.371 1.847 0.744 0.827 1.000 0.947 CB 1.469 21 residues pruned to eliminate duplicates Z: 18 28.876 1.986 0.790 0.815 1.000 0.941 CB 1.497 18 residues pruned to eliminate duplicates Z: 39 17.430 1.790 0.451 0.488 0.868 0.605 CB 1.269 39 residues pruned to eliminate duplicates Z: 28 20.813 1.902 0.675 0.582 0.926 0.556 CB 1.254 28 residues pruned to eliminate duplicates Z: 27 22.746 1.910 0.706 0.625 0.962 0.769 CB 1.265 27 residues pruned to eliminate duplicates Z: 22 28.052 1.986 0.791 0.739 1.000 0.810 CB 1.389 22 residues pruned to eliminate duplicates Z: 15 29.323 2.016 0.848 0.909 1.000 0.929 CB 1.493 15 residues pruned to eliminate duplicates Z: 16 26.367 1.989 0.780 0.824 1.000 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 24 27.341 1.930 0.737 0.728 0.957 0.826 CB 1.448 24 residues pruned to eliminate duplicates Z: 16 30.724 1.984 1.011 0.884 1.000 0.933 CB 1.437 16 residues pruned to eliminate duplicates Z: 15 28.058 1.995 0.895 0.890 1.000 0.929 CB 1.427 15 residues pruned to eliminate duplicates Z: 28 26.299 1.916 0.673 0.646 1.000 0.704 CB 1.377 29 residues pruned to eliminate duplicates Z: 16 32.222 1.992 1.027 0.879 1.000 0.867 CB 1.494 16 residues pruned to eliminate duplicates Z: 15 28.327 1.999 0.957 0.880 1.000 0.857 CB 1.402 15 residues pruned to eliminate duplicates Z: 32 22.058 1.879 0.673 0.558 0.903 0.613 CB 1.319 32 residues pruned to eliminate duplicates Z: 29 23.970 1.923 0.687 0.633 0.929 0.536 CB 1.327 29 residues pruned to eliminate duplicates Z: 8 6.934 1.829 0.158 0.484 0.857 0.571 CB 1.467 8 residues pruned to eliminate duplicates Z: 16 5.164 1.639 0.388 0.349 0.733 0.467 CB 0.942 25 residues pruned to eliminate duplicates Z: 8 4.686 1.779 0.055 0.495 0.857 0.571 CB 1.107 8 residues pruned to eliminate duplicates Z: 16 4.804 1.674 0.419 0.263 0.800 0.333 CB 0.855 16 residues pruned to eliminate duplicates Z: 38 20.251 1.743 0.627 0.559 0.919 0.622 CB 1.206 38 residues pruned to eliminate duplicates Z: 12 7.949 1.790 0.878 0.314 0.818 0.455 CA 1.070 13 residues pruned to eliminate duplicates Z: 15 20.845 1.725 0.860 0.841 0.929 0.786 CB 1.395 15 residues pruned to eliminate duplicates Z: 20 17.238 1.798 0.617 0.660 0.895 0.737 CB 1.311 20 residues pruned to eliminate duplicates Z: 31 22.284 1.756 0.805 0.589 0.900 0.667 CB 1.310 31 residues pruned to eliminate duplicates Z: 22 21.243 1.823 0.755 0.621 0.952 0.571 CB 1.358 22 residues pruned to eliminate duplicates Z: 14 14.941 1.711 0.410 0.825 1.000 0.769 CA 1.296 14 residues pruned to eliminate duplicates Z: 32 25.134 1.838 0.703 0.630 0.935 0.645 CB 1.364 32 residues pruned to eliminate duplicates Z: 25 26.537 1.828 0.773 0.737 1.000 0.833 CB 1.351 25 residues pruned to eliminate duplicates Z: 20 20.088 1.852 0.775 0.662 0.947 0.737 CB 1.273 20 residues pruned to eliminate duplicates Z: 23 16.679 1.827 0.651 0.645 0.909 0.727 CB 1.133 23 residues pruned to eliminate duplicates Z: 20 16.142 1.854 0.634 0.657 0.895 0.789 CB 1.181 20 residues pruned to eliminate duplicates Z: 26 15.438 1.663 0.453 0.606 0.960 0.560 CB 1.204 26 residues pruned to eliminate duplicates Z: 34 15.188 1.732 0.612 0.553 0.818 0.606 CB 1.099 34 residues pruned to eliminate duplicates Z: 30 24.430 1.864 0.708 0.586 0.966 0.586 CB 1.359 30 residues pruned to eliminate duplicates Z: 22 22.389 1.810 0.866 0.653 0.952 0.714 CB 1.316 22 residues pruned to eliminate duplicates Z: 32 19.736 1.798 0.700 0.575 0.871 0.548 CB 1.238 32 residues pruned to eliminate duplicates Z: 31 25.858 1.844 0.805 0.620 0.967 0.633 CB 1.310 31 residues pruned to eliminate duplicates Z: 6 2.196 1.475 0.560 0.296 0.600 0.400 CA 0.894 6 1.108 0.778 0.861 0.344 0.800 0.400 N 0.507 ? Z: 7 6.065 1.610 0.349 0.792 1.000 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 14 10.573 1.656 0.560 0.650 0.923 0.769 CB 1.069 14 residues pruned to eliminate duplicates Z: 13 13.252 1.663 0.660 0.761 1.000 0.833 CB 1.099 13 residues pruned to eliminate duplicates Z: 12 13.911 1.711 0.497 0.761 1.000 0.818 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 15.967 1.727 0.677 0.825 1.000 0.727 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 15.823 1.766 0.662 0.894 1.000 0.900 CB 1.223 11 residues pruned to eliminate duplicates Z: 13 11.060 1.608 0.605 0.727 0.917 0.833 CB 1.100 13 residues pruned to eliminate duplicates Z: 11 13.164 1.693 0.478 0.786 1.000 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 7 3.092 1.501 0.355 0.329 0.833 0.500 CB 0.899 7 residues pruned to eliminate duplicates Z: 18 7.330 1.573 0.575 0.448 0.824 0.588 CB 0.919 13 residues pruned to eliminate duplicates Z: 11 7.670 1.543 0.456 0.687 1.000 0.500 CB 0.909 11 residues pruned to eliminate duplicates Z: 10 5.940 1.494 0.628 0.591 1.000 0.778 CB 0.746 10 residues pruned to eliminate duplicates Z: 13 6.916 1.568 0.459 0.406 0.833 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 6.835 1.559 0.503 0.584 0.750 0.500 CB 1.268 9 residues pruned to eliminate duplicates Z: 16 8.684 1.723 0.659 0.357 0.800 0.333 CB 1.145 13 residues pruned to eliminate duplicates Z: 7 8.402 1.548 0.852 0.732 1.000 0.500 CB 0.971 7 residues pruned to eliminate duplicates Z: 11 8.333 1.850 0.462 0.746 0.900 0.900 CB 0.868 11 residues pruned to eliminate duplicates Z: 10 10.880 1.958 0.445 0.846 1.000 0.778 CB 0.952 10 residues pruned to eliminate duplicates Z: 11 6.865 1.926 0.434 0.658 0.800 0.600 CB 0.849 11 residues pruned to eliminate duplicates Z: 10 11.030 1.935 0.660 0.791 1.000 0.778 CB 0.887 10 residues pruned to eliminate duplicates Z: 18 14.807 1.728 0.691 0.686 0.882 0.647 CB 1.175 23 residues pruned to eliminate duplicates Z: 15 23.294 1.862 0.873 0.877 1.000 0.786 CB 1.297 15 residues pruned to eliminate duplicates Z: 16 18.153 1.820 0.898 0.829 0.933 0.600 CB 1.094 16 residues pruned to eliminate duplicates Z: 16 20.064 1.804 0.907 0.810 0.933 0.667 CB 1.232 16 residues pruned to eliminate duplicates Z: 16 18.228 1.786 0.796 0.881 1.000 0.667 CB 1.063 16 residues pruned to eliminate duplicates Z: 14 10.258 1.714 0.616 0.685 0.769 0.692 CB 1.127 14 residues pruned to eliminate duplicates Z: 16 18.135 1.863 0.811 0.790 0.933 0.800 CB 1.153 16 residues pruned to eliminate duplicates Z: 10 8.146 1.551 0.538 0.599 1.000 0.444 N 1.035 10 residues pruned to eliminate duplicates Z: 10 8.828 1.575 0.674 0.683 0.778 0.667 N 1.213 10 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 6 B: 20 C: 11 D: 28 E: 31 F: 29 G: 15 CC for partial structure against native data = 33.31 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.427, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.567, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 733 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 33.762 2.086 0.801 0.922 1.000 0.812 CB 1.580 B: 16 22.813 2.046 0.446 0.881 0.933 0.800 CB 1.544 16 residues pruned to eliminate duplicates C: 17 23.820 2.077 0.239 0.935 1.000 0.875 CB 1.613 17 residues pruned to eliminate duplicates D: 15 26.651 2.127 0.568 0.926 1.000 1.000 CB 1.497 15 residues pruned to eliminate duplicates E: 16 32.115 2.139 0.745 0.908 1.000 0.800 CB 1.579 16 residues pruned to eliminate duplicates F: 15 24.179 1.986 0.622 0.903 1.000 0.857 CB 1.430 G: 17 30.521 2.097 0.622 0.927 1.000 1.000 CB 1.572 17 residues pruned to eliminate duplicates H: 17 24.728 1.993 0.637 0.899 0.938 0.875 CB 1.444 17 residues pruned to eliminate duplicates I: 15 23.900 1.928 0.697 0.877 0.929 0.714 CB 1.527 15 residues pruned to eliminate duplicates J: 8 11.607 1.810 0.793 0.549 0.857 0.429 CB 1.504 K: 16 10.815 1.795 0.297 0.429 0.867 0.600 CB 1.490 L: 7 17.413 1.853 0.886 0.822 1.000 0.833 CA 1.538 M: 18 26.158 1.948 0.468 0.937 1.000 0.941 CB 1.543 18 residues pruned to eliminate duplicates N: 14 13.005 1.763 0.228 0.840 0.923 0.923 CB 1.347 5 residues pruned to eliminate duplicates O: 10 16.934 1.740 0.667 0.895 1.000 1.000 CA 1.395 8 residues pruned to eliminate duplicates P: 13 19.675 1.856 0.635 0.931 1.000 1.000 CB 1.308 Q: 16 21.280 1.896 0.716 0.665 1.000 0.800 CB 1.449 18 residues pruned to eliminate duplicates R: 16 25.146 1.939 0.704 0.865 1.000 0.867 CB 1.439 15 residues pruned to eliminate duplicates S: 10 5.821 1.790 0.687 0.206 0.889 0.444 CB 1.025 T: 14 15.281 1.754 0.437 0.907 0.923 0.923 CB 1.295 14 residues pruned to eliminate duplicates U: 16 30.669 2.129 0.603 0.946 1.000 0.933 CB 1.605 16 residues pruned to eliminate duplicates V: 16 20.230 1.861 0.560 0.877 1.000 0.800 CB 1.306 16 residues pruned to eliminate duplicates W: 12 18.675 1.883 0.778 0.740 1.000 0.727 CA 1.356 12 residues pruned to eliminate duplicates X: 10 8.571 1.415 0.724 0.635 0.889 0.778 CA 1.161 Y: 14 13.031 1.562 0.743 0.809 1.000 0.538 CB 1.014 Z: 7 2.058 1.478 0.373 0.396 0.667 0.667 CB 0.694 Z: 16 26.867 2.105 0.498 0.912 1.000 0.867 CB 1.558 16 residues pruned to eliminate duplicates Z: 17 21.966 1.961 0.368 0.927 1.000 0.938 CB 1.434 17 residues pruned to eliminate duplicates Z: 16 27.049 1.933 0.971 0.843 0.933 0.867 CB 1.463 16 residues pruned to eliminate duplicates Z: 13 14.861 1.738 0.571 0.883 1.000 0.833 CB 1.136 13 residues pruned to eliminate duplicates Z: 17 29.364 2.066 0.639 0.923 1.000 0.812 CB 1.523 17 residues pruned to eliminate duplicates Z: 16 31.665 2.136 0.675 0.939 1.000 0.933 CB 1.588 16 residues pruned to eliminate duplicates Z: 9 6.462 1.791 0.993 0.282 0.750 0.500 CB 1.091 9 residues pruned to eliminate duplicates Z: 11 15.658 1.807 0.763 0.691 0.900 0.800 CB 1.451 8 residues pruned to eliminate duplicates Z: 20 19.086 1.782 0.764 0.529 1.000 0.789 CB 1.354 19 residues pruned to eliminate duplicates Z: 16 26.419 1.907 0.936 0.886 1.000 0.867 CB 1.334 16 residues pruned to eliminate duplicates Z: 7 7.646 1.927 0.265 0.374 1.000 0.500 N 1.464 6 residues pruned to eliminate duplicates Z: 6 8.255 1.659 0.894 0.705 1.000 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 15 17.638 1.804 0.553 0.869 0.929 0.857 CB 1.324 14 residues pruned to eliminate duplicates Z: 16 14.462 1.610 0.697 0.724 0.933 0.733 CB 1.196 16 residues pruned to eliminate duplicates Z: 15 22.043 1.856 0.733 0.931 1.000 0.929 CB 1.280 14 residues pruned to eliminate duplicates Z: 16 24.891 1.914 0.915 0.880 0.933 0.800 CB 1.361 16 residues pruned to eliminate duplicates Z: 15 19.405 1.832 0.655 0.863 1.000 0.786 CA 1.256 15 residues pruned to eliminate duplicates Z: 16 26.758 1.883 0.835 0.862 1.000 0.867 CB 1.467 16 residues pruned to eliminate duplicates Z: 6 8.777 1.647 0.992 0.723 1.000 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 9 6.443 1.513 0.386 0.571 0.875 0.500 N 1.158 Z: 14 11.908 1.558 0.438 0.882 1.000 0.769 CB 1.067 14 residues pruned to eliminate duplicates Z: 8 3.493 1.668 0.844 0.207 0.571 0.286 CB 1.062 Z: 7 7.954 1.748 0.464 0.535 1.000 0.667 CA 1.226 6 residues pruned to eliminate duplicates Z: 8 7.245 1.559 0.491 0.865 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 9 13.668 1.668 0.952 0.857 1.000 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 10 8.959 1.566 0.335 0.744 1.000 0.778 CB 1.148 Z: 15 19.594 1.819 0.877 0.900 1.000 0.714 CB 1.095 15 residues pruned to eliminate duplicates Z: 14 14.378 1.772 0.430 0.917 1.000 0.846 CB 1.111 14 residues pruned to eliminate duplicates Z: 11 10.076 1.593 0.789 0.779 0.900 0.700 CB 0.971 11 residues pruned to eliminate duplicates Z: 7 2.332 1.396 0.454 0.247 0.833 0.667 N 0.753 Z: 12 8.568 1.467 0.395 0.810 1.000 0.818 CB 0.963 11 residues pruned to eliminate duplicates Z: 23 11.164 1.610 0.311 0.494 0.955 0.455 CB 1.189 33 residues pruned to eliminate duplicates Z: 15 19.161 1.839 0.803 0.892 0.929 0.714 CB 1.194 15 residues pruned to eliminate duplicates Z: 7 2.618 1.466 0.105 0.739 0.500 0.333 N 1.064 Z: 19 16.385 1.729 0.521 0.702 1.000 0.556 CB 1.222 17 residues pruned to eliminate duplicates Z: 7 8.679 1.753 0.318 0.736 1.000 0.667 CB 1.241 7 residues pruned to eliminate duplicates Z: 16 11.371 1.628 0.236 0.872 1.000 0.800 CB 1.063 16 residues pruned to eliminate duplicates Z: 8 8.513 1.417 0.545 0.790 1.000 0.714 CA 1.139 8 residues pruned to eliminate duplicates Z: 14 14.752 1.693 0.833 0.826 0.923 0.769 CB 1.078 14 residues pruned to eliminate duplicates Z: 8 11.882 1.835 0.318 0.888 1.000 0.857 CB 1.337 8 residues pruned to eliminate duplicates Z: 16 19.778 1.853 0.873 0.860 0.867 0.533 CB 1.248 16 residues pruned to eliminate duplicates Z: 15 20.300 1.939 0.389 0.920 1.000 0.929 CA 1.419 15 residues pruned to eliminate duplicates Z: 8 5.148 1.629 0.166 0.905 1.000 1.000 CB 0.729 Z: 7 3.814 1.520 0.370 0.418 0.833 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 13 14.315 1.884 0.326 0.849 1.000 0.750 CB 1.227 13 residues pruned to eliminate duplicates Z: 18 8.721 1.635 0.370 0.469 0.882 0.412 CB 1.104 18 residues pruned to eliminate duplicates Z: 15 25.754 1.875 0.927 0.830 1.000 0.786 CB 1.433 15 residues pruned to eliminate duplicates Z: 14 5.712 1.558 0.447 0.335 0.846 0.462 CB 0.994 14 residues pruned to eliminate duplicates Z: 14 11.609 1.557 0.435 0.851 1.000 0.769 CB 1.067 14 residues pruned to eliminate duplicates Z: 13 17.918 1.836 0.541 0.875 1.000 0.833 CB 1.330 13 residues pruned to eliminate duplicates Z: 9 4.160 1.715 0.506 0.353 0.625 0.500 N 1.068 Z: 8 9.619 1.551 0.751 0.844 0.857 0.714 O 1.163 8 residues pruned to eliminate duplicates Z: 8 7.901 1.616 0.693 0.712 0.714 0.714 CA 1.261 8 residues pruned to eliminate duplicates Z: 6 3.384 1.542 0.002 0.433 1.000 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 10 2.003 1.505 0.306 0.074 0.556 0.222 CB 1.065 Z: 10 6.534 1.500 0.340 0.631 0.889 0.889 CB 1.078 6 1.794 1.031 0.492 0.505 0.800 0.600 CB 0.648 ? Z: 8 2.368 1.385 0.630 0.235 0.571 0.286 CB 0.944 Z: 10 8.484 1.687 0.642 0.754 0.889 0.556 CB 0.916 10 residues pruned to eliminate duplicates Z: 6 2.976 1.587 0.157 0.558 0.800 0.600 CB 0.856 6 residues pruned to eliminate duplicates Z: 8 2.622 1.547 0.031 0.577 1.000 0.571 CB 0.577 8 residues pruned to eliminate duplicates Z: 6 6.555 1.386 0.314 0.805 1.000 0.800 O 1.233 7 residues pruned to eliminate duplicates Z: 10 13.142 1.744 0.461 0.905 1.000 1.000 CB 1.224 11 residues pruned to eliminate duplicates Z: 8 4.326 1.560 0.224 0.413 1.000 0.571 CB 0.938 Z: 29 19.011 1.749 0.447 0.558 0.929 0.607 CB 1.446 32 residues pruned to eliminate duplicates Z: 7 3.396 1.448 0.342 0.423 0.833 0.500 CB 0.928 6 residues pruned to eliminate duplicates Z: 7 7.148 1.616 0.468 0.663 0.833 0.667 CB 1.269 10 residues pruned to eliminate duplicates Z: 16 22.593 2.110 0.225 0.919 1.000 1.000 CB 1.590 16 residues pruned to eliminate duplicates Z: 6 5.887 1.424 0.561 0.766 1.000 0.600 CB 0.936 Z: 8 3.612 1.698 0.328 0.348 0.857 0.571 CB 0.833 8 residues pruned to eliminate duplicates Z: 7 3.556 1.582 0.302 0.508 0.833 0.333 CB 0.839 Z: 7 3.750 1.544 0.159 0.229 1.000 0.333 CB 1.174 Z: 19 21.049 1.820 0.774 0.763 0.944 0.833 CB 1.288 19 residues pruned to eliminate duplicates Z: 16 17.072 1.797 0.581 0.698 0.933 0.867 CB 1.388 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.160 1.553 0.428 0.483 0.833 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 17 28.027 2.021 0.517 0.923 1.000 0.938 CB 1.606 17 residues pruned to eliminate duplicates Z: 16 27.253 2.135 0.519 0.904 1.000 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 16 30.101 2.146 0.675 0.841 1.000 0.933 CB 1.612 16 residues pruned to eliminate duplicates Z: 16 32.868 2.158 0.672 0.919 1.000 0.867 CB 1.657 16 residues pruned to eliminate duplicates Z: 16 28.515 2.152 0.493 0.920 1.000 0.933 CB 1.613 16 residues pruned to eliminate duplicates Z: 16 26.081 2.127 0.626 0.855 0.933 0.800 CB 1.540 16 residues pruned to eliminate duplicates Z: 17 29.602 2.113 0.601 0.945 1.000 0.938 CB 1.513 17 residues pruned to eliminate duplicates Z: 15 31.408 2.174 0.649 0.934 1.000 1.000 CB 1.633 15 residues pruned to eliminate duplicates Z: 15 28.015 2.112 0.693 0.929 1.000 0.857 CB 1.466 15 residues pruned to eliminate duplicates Z: 22 21.657 1.938 0.525 0.771 0.905 0.810 CB 1.391 22 residues pruned to eliminate duplicates Z: 17 23.827 2.092 0.495 0.883 1.000 0.875 CB 1.377 17 residues pruned to eliminate duplicates Z: 19 24.227 1.974 0.777 0.760 0.944 0.778 CB 1.368 19 residues pruned to eliminate duplicates Z: 18 26.768 2.033 0.767 0.850 1.000 0.706 CB 1.339 18 residues pruned to eliminate duplicates Z: 20 21.601 1.913 0.877 0.685 0.895 0.737 CB 1.302 20 residues pruned to eliminate duplicates Z: 18 28.168 2.063 0.846 0.816 1.000 0.824 CB 1.363 18 residues pruned to eliminate duplicates Z: 7 5.433 1.304 0.437 0.748 0.833 0.333 CB 1.139 7 residues pruned to eliminate duplicates Z: 10 8.861 1.430 0.520 0.752 1.000 0.556 N 1.086 6 residues pruned to eliminate duplicates Z: 9 6.779 1.463 0.348 0.713 0.875 0.500 N 1.145 9 residues pruned to eliminate duplicates Z: 8 9.621 1.505 0.528 0.770 1.000 0.429 O 1.246 8 residues pruned to eliminate duplicates Z: 8 7.120 1.478 0.365 0.780 0.857 0.429 N 1.216 8 residues pruned to eliminate duplicates Z: 8 7.849 1.527 0.512 0.735 1.000 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 9 4.570 1.758 0.544 0.136 0.750 0.125 N 1.248 Z: 7 4.879 1.726 0.686 0.294 0.833 0.167 CA 1.034 6 residues pruned to eliminate duplicates Z: 6 3.261 1.727 0.723 0.339 0.600 0.600 CB 0.974 Z: 7 6.192 1.771 0.234 0.425 1.000 0.500 CB 1.251 6 residues pruned to eliminate duplicates Z: 19 26.583 1.936 0.673 0.803 1.000 0.889 CB 1.485 18 residues pruned to eliminate duplicates Z: 19 25.235 1.946 0.611 0.808 1.000 0.833 CB 1.451 19 residues pruned to eliminate duplicates Z: 16 20.513 1.939 0.394 0.922 1.000 0.933 CA 1.378 16 residues pruned to eliminate duplicates Z: 27 19.679 1.918 0.501 0.595 0.885 0.615 CB 1.384 37 residues pruned to eliminate duplicates Z: 33 21.179 1.863 0.575 0.544 0.938 0.625 CB 1.304 24 residues pruned to eliminate duplicates Z: 16 26.021 1.887 0.751 0.877 1.000 0.867 CA 1.476 16 residues pruned to eliminate duplicates Z: 27 25.510 1.954 0.616 0.646 0.962 0.769 CB 1.438 27 residues pruned to eliminate duplicates Z: 15 28.222 1.985 0.794 0.908 1.000 0.857 CB 1.505 15 residues pruned to eliminate duplicates Z: 30 25.233 1.865 0.825 0.620 0.931 0.621 CB 1.320 33 residues pruned to eliminate duplicates Z: 17 25.869 1.877 0.778 0.881 1.000 0.875 CB 1.404 17 residues pruned to eliminate duplicates Z: 16 26.442 1.946 0.852 0.867 1.000 0.800 CB 1.386 16 residues pruned to eliminate duplicates Z: 29 22.071 1.921 0.727 0.571 0.893 0.679 CB 1.315 29 residues pruned to eliminate duplicates Z: 17 22.412 1.891 0.800 0.820 0.938 0.812 CB 1.330 17 residues pruned to eliminate duplicates Z: 26 25.556 1.963 0.734 0.686 0.960 0.840 CB 1.319 26 residues pruned to eliminate duplicates Z: 28 25.565 1.930 0.756 0.672 0.963 0.741 CB 1.286 28 residues pruned to eliminate duplicates Z: 16 29.518 1.946 0.989 0.877 1.000 0.733 CB 1.429 16 residues pruned to eliminate duplicates Z: 6 2.179 1.274 0.352 0.312 1.000 0.400 N 0.697 Z: 18 13.924 1.754 0.626 0.701 0.941 0.706 CB 1.047 15 residues pruned to eliminate duplicates Z: 16 11.959 1.632 0.607 0.766 0.933 0.667 CB 0.997 16 residues pruned to eliminate duplicates Z: 19 15.411 1.834 0.614 0.674 0.889 0.444 CB 1.176 19 residues pruned to eliminate duplicates Z: 29 27.792 1.882 0.920 0.607 0.964 0.643 CB 1.361 40 residues pruned to eliminate duplicates Z: 14 15.522 1.749 0.667 0.816 0.923 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 19 14.238 1.820 0.647 0.626 0.833 0.556 CB 1.193 19 residues pruned to eliminate duplicates Z: 20 14.885 1.827 0.713 0.649 0.895 0.526 CB 1.061 20 residues pruned to eliminate duplicates Z: 19 14.838 1.848 0.585 0.683 0.889 0.556 CB 1.136 19 residues pruned to eliminate duplicates Z: 19 16.266 1.884 0.927 0.637 0.833 0.667 CB 1.115 19 residues pruned to eliminate duplicates Z: 25 17.265 1.816 0.600 0.560 0.958 0.625 CB 1.194 25 residues pruned to eliminate duplicates Z: 36 20.007 1.769 0.793 0.540 0.886 0.543 CB 1.157 51 residues pruned to eliminate duplicates Z: 15 20.696 1.694 0.862 0.837 1.000 0.714 CB 1.311 15 residues pruned to eliminate duplicates Z: 9 5.465 1.563 0.338 0.492 0.875 0.375 CB 1.064 9 residues pruned to eliminate duplicates Z: 21 9.436 1.743 0.482 0.427 0.800 0.350 CB 1.102 21 residues pruned to eliminate duplicates Z: 32 23.630 1.832 0.737 0.578 0.935 0.677 CB 1.323 32 residues pruned to eliminate duplicates Z: 26 24.416 1.810 0.933 0.694 0.920 0.680 CB 1.270 26 residues pruned to eliminate duplicates Z: 27 23.028 1.839 0.893 0.672 0.885 0.615 CB 1.252 27 residues pruned to eliminate duplicates Z: 30 23.658 1.857 0.854 0.599 0.862 0.655 CB 1.347 30 residues pruned to eliminate duplicates Z: 17 15.657 1.780 0.659 0.608 0.875 0.688 CB 1.366 17 residues pruned to eliminate duplicates Z: 16 18.869 1.907 0.636 0.620 0.933 0.733 CB 1.494 16 residues pruned to eliminate duplicates Z: 29 18.305 1.760 0.785 0.500 0.893 0.536 CB 1.234 29 residues pruned to eliminate duplicates Z: 16 23.784 1.909 0.859 0.663 1.000 0.800 CB 1.488 16 residues pruned to eliminate duplicates Z: 31 25.043 1.894 0.763 0.627 0.933 0.733 CB 1.302 31 residues pruned to eliminate duplicates Z: 31 20.893 1.874 0.654 0.584 0.933 0.567 CB 1.216 31 residues pruned to eliminate duplicates Z: 11 14.934 1.779 0.474 0.833 1.000 0.700 CB 1.350 9 residues pruned to eliminate duplicates Z: 11 14.021 1.711 0.519 0.781 1.000 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 11 16.178 1.835 0.598 0.726 1.000 0.800 CB 1.422 12 residues pruned to eliminate duplicates Z: 12 13.718 1.627 0.683 0.859 1.000 0.818 CB 1.112 12 residues pruned to eliminate duplicates Z: 12 13.733 1.770 0.420 0.755 1.000 0.727 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 11.597 1.642 0.452 0.819 1.000 0.636 CB 1.112 12 residues pruned to eliminate duplicates Z: 13 13.169 1.703 0.647 0.626 1.000 0.750 CB 1.204 12 residues pruned to eliminate duplicates Z: 10 13.351 1.763 0.522 0.882 1.000 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 16 12.489 1.660 0.670 0.588 0.867 0.533 CB 1.233 18 residues pruned to eliminate duplicates Z: 17 9.502 1.621 0.322 0.713 0.875 0.625 CB 1.044 17 residues pruned to eliminate duplicates Z: 22 12.587 1.663 0.576 0.578 0.905 0.667 CB 1.074 25 residues pruned to eliminate duplicates Z: 10 8.088 1.563 0.616 0.721 0.889 0.889 CB 0.983 10 residues pruned to eliminate duplicates Z: 21 14.291 1.644 0.808 0.598 0.850 0.650 CB 1.152 21 residues pruned to eliminate duplicates Z: 12 6.258 1.689 0.441 0.534 0.818 0.636 CB 0.916 12 residues pruned to eliminate duplicates Z: 22 16.034 1.725 0.660 0.607 0.905 0.619 CB 1.220 22 residues pruned to eliminate duplicates Z: 8 7.799 1.661 0.784 0.868 1.000 1.000 CB 0.728 8 residues pruned to eliminate duplicates Z: 9 6.002 1.564 0.415 0.635 0.875 0.375 CB 0.965 9 residues pruned to eliminate duplicates Z: 12 7.904 1.638 0.418 0.411 1.000 0.455 CB 1.127 12 residues pruned to eliminate duplicates Z: 18 10.259 1.777 0.739 0.350 0.882 0.353 CB 1.074 11 residues pruned to eliminate duplicates Z: 16 6.814 1.652 0.334 0.510 1.000 0.467 CB 0.790 16 residues pruned to eliminate duplicates Z: 15 6.444 1.693 0.490 0.281 0.857 0.357 CB 1.020 15 residues pruned to eliminate duplicates Z: 12 6.508 1.726 0.637 0.326 0.818 0.364 CB 1.028 12 residues pruned to eliminate duplicates Z: 15 7.222 1.772 0.720 0.323 0.786 0.214 CB 0.979 15 residues pruned to eliminate duplicates Z: 12 6.202 1.832 0.569 0.328 0.818 0.455 CB 0.960 12 residues pruned to eliminate duplicates Z: 6 3.937 1.807 0.624 0.426 1.000 0.400 CB 0.648 6 residues pruned to eliminate duplicates Z: 12 7.554 1.839 0.610 0.334 0.909 0.364 CB 1.015 12 residues pruned to eliminate duplicates Z: 17 9.679 1.552 0.572 0.551 0.875 0.688 CB 1.078 15 residues pruned to eliminate duplicates Z: 15 17.505 1.788 0.573 0.930 1.000 1.000 CB 1.163 15 residues pruned to eliminate duplicates Z: 10 6.793 1.787 0.627 0.800 0.889 0.444 CB 0.674 10 residues pruned to eliminate duplicates Z: 12 12.816 1.849 0.553 0.785 1.000 0.727 CB 1.047 12 residues pruned to eliminate duplicates Z: 23 13.194 1.714 0.684 0.618 0.864 0.591 CB 1.009 23 residues pruned to eliminate duplicates Z: 12 12.550 1.867 0.768 0.761 0.909 0.727 CB 1.000 11 residues pruned to eliminate duplicates Z: 15 15.394 1.778 0.829 0.832 0.929 0.429 CB 1.023 15 residues pruned to eliminate duplicates Z: 16 14.262 1.762 0.832 0.752 0.933 0.467 CB 0.977 16 residues pruned to eliminate duplicates Z: 17 13.037 1.758 0.821 0.675 0.812 0.562 CB 1.066 16 residues pruned to eliminate duplicates Z: 14 21.695 1.913 0.803 0.898 1.000 0.923 CB 1.248 17 residues pruned to eliminate duplicates Z: 8 8.407 1.527 0.503 0.798 1.000 0.571 CB 1.066 7 residues pruned to eliminate duplicates Z: 15 18.355 1.843 0.843 0.835 0.929 0.571 CB 1.165 17 residues pruned to eliminate duplicates Z: 15 14.954 1.733 0.817 0.788 0.857 0.500 CB 1.149 15 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 10 D: 30 E: 35 F: 22 G: 7 H: 15 CC for partial structure against native data = 34.78 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.440, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.750 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.35 - 4.19 - 3.64 - 3.29 - 3.05 - 2.87 - 2.72 - 2.60 - 2.49 - 2.40 0.735 0.724 0.709 0.712 0.695 0.658 0.605 0.552 0.502 0.481 0.865 0.858 0.846 0.853 0.867 0.822 0.761 0.698 0.652 0.613 N 989 998 999 1004 986 959 1007 982 1070 889 Estimated mean FOM = 0.638 Pseudo-free CC = 66.41 % Best trace (cycle 4 with CC 34.78%) was saved as ./2pg3-2.4-parrot-noncs/2pg3-2.4-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 0.9 - FFTs and peak-searches 3.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 197.8 - Tripeptide search 993.0 - Chain tracing 0.0 - NCS analysis 3.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:43:08 Total time: 1198.83 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 20.08 Used memory is bytes: 17171736