null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:26:28 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: ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.ins Phases from ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.phi Native data from ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.hkl Listing output to ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.lst Phases output to ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.phs Poly-Ala trace output to ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 8896 Reflections read from file ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.phi 8896 Reflections read from file ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.hkl 8896 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000629h^2 +0.000629k^2 -0.000197l^2 +0.000000kl +0.000000hl +0.000000hk 6 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 128 x 128 x 20 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|> = 0.685 = 0.268, Contrast = 0.149, Connect. = 0.620 for dens.mod. cycle 1 = 0.278, Contrast = 0.337, Connect. = 0.640 for dens.mod. cycle 2 = 0.290, Contrast = 0.539, Connect. = 0.731 for dens.mod. cycle 3 = 0.299, Contrast = 0.630, Connect. = 0.760 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.708, Connect. = 0.781 for dens.mod. cycle 6 = 0.300, Contrast = 0.725, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.740, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.743, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 490 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 135 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.841 1.912 0.760 0.857 0.750 0.750 CB 1.428 B: 35 27.700 1.800 0.769 0.719 0.941 0.647 CB 1.301 9 residues pruned to eliminate duplicates C: 31 23.653 1.831 0.716 0.676 0.900 0.700 CB 1.299 31 residues pruned to eliminate duplicates D: 26 21.118 1.761 0.825 0.658 0.920 0.640 CB 1.233 26 residues pruned to eliminate duplicates E: 8 17.774 1.785 1.187 0.849 0.857 0.714 O 1.488 8 residues pruned to eliminate duplicates F: 9 16.775 1.923 0.698 0.881 0.875 0.625 CA 1.503 9 residues pruned to eliminate duplicates G: 10 14.741 1.641 0.873 0.888 1.000 0.667 CB 1.152 10 residues pruned to eliminate duplicates H: 10 8.388 1.803 0.521 0.610 0.778 0.556 CB 1.181 10 residues pruned to eliminate duplicates I: 6 8.692 1.710 0.597 0.860 0.800 0.600 CA 1.309 J: 10 4.721 1.758 0.166 0.244 0.667 0.333 CB 1.548 K: 14 14.975 1.620 1.181 0.786 0.923 0.538 CB 0.990 L: 9 15.597 1.868 0.462 0.842 1.000 0.625 CB 1.504 9 residues pruned to eliminate duplicates M: 18 17.813 1.603 0.630 0.780 1.000 0.647 CB 1.292 13 residues pruned to eliminate duplicates N: 9 17.441 1.888 0.690 0.851 1.000 0.750 CB 1.431 9 residues pruned to eliminate duplicates O: 10 6.302 1.489 0.688 0.574 0.889 0.889 CB 0.876 P: 6 2.882 1.602 0.587 0.304 1.000 0.600 CB 0.630 Q: 13 14.373 1.694 0.752 0.827 0.917 0.917 CB 1.149 13 residues pruned to eliminate duplicates R: 37 25.190 1.775 0.722 0.707 0.917 0.722 CB 1.241 36 residues pruned to eliminate duplicates S: 35 25.388 1.783 0.749 0.740 0.971 0.588 CB 1.160 35 residues pruned to eliminate duplicates T: 19 11.964 1.790 0.347 0.478 0.944 0.500 CB 1.267 10 residues pruned to eliminate duplicates U: 11 13.372 1.626 0.765 0.677 1.000 0.600 CB 1.252 V: 23 14.298 1.829 0.450 0.397 0.909 0.500 CB 1.410 19 residues pruned to eliminate duplicates W: 8 8.845 1.476 0.612 0.807 1.000 0.714 CB 1.075 9 residues pruned to eliminate duplicates X: 6 3.293 1.550 0.530 0.416 0.600 0.400 CB 1.130 Y: 13 16.020 1.688 0.970 0.920 1.000 0.917 CB 0.980 6 residues pruned to eliminate duplicates Z: 10 17.584 1.702 0.952 0.869 0.889 0.556 CB 1.449 10 residues pruned to eliminate duplicates Z: 15 14.806 1.672 0.510 0.832 0.857 0.714 CB 1.373 15 residues pruned to eliminate duplicates Z: 9 15.704 1.689 0.995 0.855 1.000 0.750 CB 1.215 10 residues pruned to eliminate duplicates Z: 13 22.794 1.732 1.092 0.891 1.000 0.750 CB 1.305 18 residues pruned to eliminate duplicates Z: 8 3.465 1.613 0.310 0.343 0.714 0.571 CB 1.029 Z: 17 7.479 1.649 0.456 0.375 0.812 0.688 CB 1.095 Z: 8 13.672 1.924 0.589 0.741 1.000 0.571 CB 1.362 8 residues pruned to eliminate duplicates Z: 11 8.919 1.539 0.879 0.532 0.800 0.500 N 1.181 10 residues pruned to eliminate duplicates Z: 16 14.572 1.593 0.797 0.846 0.933 0.667 CB 1.047 16 residues pruned to eliminate duplicates Z: 11 4.126 1.432 0.256 0.576 0.900 0.600 CB 0.750 8 residues pruned to eliminate duplicates Z: 11 11.155 1.764 0.380 0.936 1.000 1.000 CB 1.009 11 residues pruned to eliminate duplicates Z: 19 7.418 1.678 0.424 0.329 0.833 0.611 CB 1.060 17 residues pruned to eliminate duplicates Z: 14 19.032 1.673 0.844 0.939 1.000 1.000 CB 1.189 10 residues pruned to eliminate duplicates Z: 12 8.588 1.727 0.277 0.464 1.000 0.818 CB 1.217 13 residues pruned to eliminate duplicates Z: 8 8.833 1.807 0.781 0.677 0.714 0.143 CB 1.234 8 residues pruned to eliminate duplicates Z: 20 10.226 1.703 0.720 0.434 0.737 0.684 CB 1.163 26 residues pruned to eliminate duplicates Z: 15 15.078 1.563 0.637 0.853 0.929 0.786 CB 1.253 15 residues pruned to eliminate duplicates Z: 15 11.010 1.744 0.501 0.469 0.857 0.714 CB 1.354 19 residues pruned to eliminate duplicates Z: 8 6.571 1.709 0.333 0.901 1.000 0.857 CB 0.779 8 residues pruned to eliminate duplicates Z: 16 15.212 1.559 0.994 0.813 0.867 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 34 15.096 1.619 0.707 0.563 0.879 0.485 CB 1.018 40 residues pruned to eliminate duplicates Z: 6 6.646 1.627 0.965 0.880 1.000 1.000 CB 0.674 Z: 23 8.562 1.650 0.479 0.344 0.818 0.455 CB 1.083 19 residues pruned to eliminate duplicates Z: 7 2.242 1.601 0.278 0.446 0.500 0.500 O 0.945 7 residues pruned to eliminate duplicates Z: 14 18.621 1.653 0.770 0.944 1.000 0.923 CB 1.222 17 residues pruned to eliminate duplicates Z: 13 25.356 1.711 1.294 0.930 1.000 0.583 CB 1.304 12 residues pruned to eliminate duplicates Z: 6 9.343 1.710 0.823 0.706 1.000 0.600 CB 1.111 Z: 13 15.558 1.730 0.824 0.862 1.000 0.750 CB 1.045 13 residues pruned to eliminate duplicates Z: 16 15.287 1.616 0.566 0.893 1.000 0.533 CB 1.119 16 residues pruned to eliminate duplicates Z: 12 8.704 1.743 0.286 0.501 0.909 0.727 CB 1.287 12 residues pruned to eliminate duplicates Z: 8 8.285 1.636 0.554 0.693 0.857 0.714 CB 1.204 Z: 8 4.478 1.531 0.215 0.496 0.857 0.714 CB 1.065 Z: 37 21.250 1.752 0.741 0.635 0.833 0.583 CB 1.227 51 residues pruned to eliminate duplicates Z: 7 9.658 1.696 0.426 0.808 1.000 1.000 CB 1.246 7 residues pruned to eliminate duplicates Z: 11 13.341 1.708 1.024 0.910 1.000 0.500 CB 0.866 11 residues pruned to eliminate duplicates Z: 8 6.546 1.704 0.407 0.805 1.000 0.714 CB 0.791 8 residues pruned to eliminate duplicates Z: 7 6.229 1.631 0.558 0.547 0.833 0.833 CB 1.147 Z: 8 4.178 1.769 0.834 0.394 0.571 0.571 CB 0.953 8 residues pruned to eliminate duplicates Z: 13 8.547 1.659 0.214 0.921 1.000 0.917 CB 0.862 13 residues pruned to eliminate duplicates Z: 9 5.345 1.707 -0.070 0.485 1.000 0.750 CB 1.208 10 residues pruned to eliminate duplicates Z: 18 10.570 1.714 0.388 0.411 0.882 0.529 CB 1.341 18 residues pruned to eliminate duplicates Z: 10 6.822 1.582 0.381 0.813 0.889 0.778 CB 0.892 10 residues pruned to eliminate duplicates Z: 18 9.453 1.691 0.418 0.378 0.824 0.529 CB 1.322 18 residues pruned to eliminate duplicates Z: 13 14.647 1.707 0.394 0.910 1.000 1.000 CA 1.260 13 residues pruned to eliminate duplicates Z: 7 3.076 1.785 0.478 0.239 0.500 0.333 N 1.288 Z: 6 2.395 1.634 0.428 0.416 0.600 0.400 CB 0.835 6 residues pruned to eliminate duplicates Z: 8 9.006 1.784 0.790 0.559 0.714 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 13 6.522 1.587 0.329 0.439 0.833 0.667 CB 1.141 10 residues pruned to eliminate duplicates Z: 12 10.487 1.699 0.773 0.924 1.000 1.000 CB 0.737 12 residues pruned to eliminate duplicates Z: 14 13.710 1.631 0.546 0.827 0.923 0.923 CB 1.231 14 residues pruned to eliminate duplicates Z: 10 10.445 1.572 0.526 0.728 1.000 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 22 15.962 1.706 0.663 0.725 0.857 0.762 CB 1.169 22 residues pruned to eliminate duplicates Z: 15 17.479 1.657 0.857 0.868 0.857 0.714 CB 1.295 Z: 17 15.361 1.643 0.813 0.802 0.938 0.625 CB 1.057 17 residues pruned to eliminate duplicates Z: 7 4.368 1.527 0.591 0.351 0.833 0.333 CB 1.036 Z: 17 6.404 1.564 0.459 0.362 0.750 0.500 CB 1.086 Z: 7 2.155 1.392 0.146 0.379 0.667 0.333 CB 0.941 Z: 10 3.456 1.426 0.791 0.404 0.667 0.444 CB 0.749 Z: 6 2.216 1.353 0.337 0.389 0.800 0.400 CB 0.771 6 residues pruned to eliminate duplicates Z: 17 13.559 1.665 0.636 0.862 0.875 0.688 CB 1.045 17 residues pruned to eliminate duplicates Z: 16 13.206 1.553 0.816 0.825 1.000 0.667 CB 0.913 16 residues pruned to eliminate duplicates Z: 7 2.715 1.258 0.215 0.387 0.833 0.500 N 0.982 Z: 18 12.508 1.483 0.484 0.838 1.000 0.882 CB 1.031 18 residues pruned to eliminate duplicates Z: 13 16.503 1.727 0.951 0.890 0.917 0.833 CB 1.109 13 residues pruned to eliminate duplicates Z: 10 3.499 1.446 0.583 0.329 1.000 0.778 N 0.615 Z: 16 15.838 1.613 0.654 0.835 0.933 0.667 CB 1.229 16 residues pruned to eliminate duplicates Z: 20 9.337 1.675 0.265 0.374 0.842 0.526 CB 1.373 23 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 32 B: 8 C: 15 D: 36 E: 43 CC for partial structure against native data = 38.42 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.458, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.685, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.708, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 483 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 141 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 20.384 2.150 0.884 0.880 0.857 0.714 CB 1.607 B: 8 18.367 2.035 0.522 0.835 1.000 0.571 CB 1.678 9 residues pruned to eliminate duplicates C: 35 32.150 1.928 0.805 0.712 0.912 0.794 CB 1.434 7 residues pruned to eliminate duplicates D: 36 31.395 1.947 0.629 0.772 0.971 0.743 CB 1.354 35 residues pruned to eliminate duplicates E: 9 22.142 1.912 1.056 0.909 1.000 0.750 CB 1.414 9 residues pruned to eliminate duplicates F: 9 16.942 2.013 0.655 0.842 0.875 0.750 CA 1.532 9 residues pruned to eliminate duplicates G: 34 28.263 1.940 0.683 0.684 0.970 0.758 CB 1.312 34 residues pruned to eliminate duplicates H: 33 29.057 1.969 0.621 0.753 0.969 0.781 CB 1.326 33 residues pruned to eliminate duplicates I: 9 19.823 2.032 0.704 0.864 1.000 0.625 CA 1.485 9 residues pruned to eliminate duplicates J: 25 28.153 1.967 0.855 0.671 0.958 0.750 CB 1.404 25 residues pruned to eliminate duplicates K: 36 31.744 1.918 0.794 0.750 0.971 0.857 CB 1.284 36 residues pruned to eliminate duplicates L: 17 20.703 1.682 0.704 0.885 1.000 0.688 CB 1.303 17 residues pruned to eliminate duplicates M: 16 16.567 1.625 0.485 0.861 1.000 0.867 CB 1.302 16 residues pruned to eliminate duplicates N: 43 20.531 1.794 0.639 0.508 0.905 0.548 CB 1.182 O: 14 23.582 1.889 0.840 0.891 1.000 0.923 CB 1.353 13 residues pruned to eliminate duplicates P: 15 14.037 1.662 0.607 0.865 0.857 0.857 CB 1.201 Q: 15 21.332 1.865 0.960 0.924 0.929 0.571 CB 1.179 15 residues pruned to eliminate duplicates R: 39 27.266 1.909 0.683 0.710 0.921 0.763 CB 1.235 39 residues pruned to eliminate duplicates S: 31 13.379 1.721 0.594 0.330 0.833 0.467 CB 1.288 31 residues pruned to eliminate duplicates T: 9 8.607 1.697 1.124 0.315 0.750 0.625 CB 1.382 9 residues pruned to eliminate duplicates U: 22 31.402 2.058 0.832 0.750 1.000 0.762 CB 1.453 22 residues pruned to eliminate duplicates V: 14 14.761 1.910 0.740 0.895 0.846 0.692 CB 1.044 W: 16 19.300 1.718 0.537 0.905 1.000 0.867 CB 1.343 16 residues pruned to eliminate duplicates X: 11 14.253 1.701 0.532 0.866 0.900 0.800 CB 1.406 11 residues pruned to eliminate duplicates Y: 29 19.400 1.840 0.488 0.589 0.929 0.679 CB 1.324 28 residues pruned to eliminate duplicates Z: 13 15.804 1.924 0.521 0.900 1.000 0.917 CB 1.113 13 residues pruned to eliminate duplicates Z: 9 22.129 2.020 0.936 0.884 1.000 0.750 CA 1.445 9 residues pruned to eliminate duplicates Z: 8 5.558 1.709 0.059 0.518 0.857 0.714 N 1.331 Z: 30 31.862 2.046 0.765 0.769 0.966 0.828 CB 1.337 30 residues pruned to eliminate duplicates Z: 13 18.167 1.820 0.713 0.926 0.917 0.583 CB 1.287 14 residues pruned to eliminate duplicates Z: 15 18.197 1.802 0.520 0.879 1.000 0.857 CB 1.288 15 residues pruned to eliminate duplicates Z: 15 16.951 1.671 0.486 0.882 1.000 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 15 21.614 1.846 0.786 0.881 1.000 0.714 CB 1.269 15 residues pruned to eliminate duplicates Z: 17 19.956 1.671 0.727 0.890 1.000 0.750 CB 1.244 16 residues pruned to eliminate duplicates Z: 14 14.790 1.862 0.473 0.911 1.000 0.846 CB 1.060 14 residues pruned to eliminate duplicates Z: 13 23.607 1.986 1.055 0.940 1.000 0.917 CB 1.160 13 residues pruned to eliminate duplicates Z: 15 15.086 1.657 0.477 0.860 0.929 0.786 CB 1.305 15 residues pruned to eliminate duplicates Z: 9 8.528 1.720 0.445 0.550 0.875 0.750 CB 1.320 Z: 18 18.571 1.749 0.807 0.734 0.941 0.706 CB 1.227 18 residues pruned to eliminate duplicates Z: 11 15.086 1.770 0.439 0.895 1.000 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 17 9.892 1.795 0.487 0.406 0.875 0.562 CB 1.169 8 residues pruned to eliminate duplicates Z: 14 10.130 1.810 0.599 0.462 0.846 0.538 CB 1.192 15 residues pruned to eliminate duplicates Z: 6 8.621 1.935 1.356 0.509 0.600 0.600 N 1.397 6 residues pruned to eliminate duplicates Z: 16 20.382 1.816 0.887 0.871 0.867 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 22 7.122 1.698 0.104 0.230 0.810 0.524 CB 1.404 22 residues pruned to eliminate duplicates Z: 9 9.798 1.776 0.399 0.651 0.875 0.750 CB 1.385 Z: 10 8.142 1.700 0.305 0.838 1.000 0.667 CB 0.914 10 residues pruned to eliminate duplicates Z: 28 17.521 1.775 0.557 0.553 0.852 0.593 CB 1.360 28 residues pruned to eliminate duplicates Z: 15 19.933 1.881 0.573 0.828 1.000 0.786 CB 1.356 15 residues pruned to eliminate duplicates Z: 8 13.025 1.864 0.703 0.666 0.857 0.714 CB 1.552 8 residues pruned to eliminate duplicates Z: 17 18.543 1.655 0.626 0.853 0.938 0.625 N 1.358 17 residues pruned to eliminate duplicates Z: 6 14.502 1.908 0.516 0.849 1.000 0.600 N 1.662 7 residues pruned to eliminate duplicates Z: 8 7.150 1.808 0.167 0.405 1.000 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 20 10.859 1.783 0.277 0.396 0.842 0.579 CB 1.449 20 residues pruned to eliminate duplicates Z: 16 16.288 1.808 0.884 0.863 1.000 0.733 CB 0.906 16 residues pruned to eliminate duplicates Z: 8 7.620 1.835 0.390 0.828 1.000 0.857 CB 0.850 8 residues pruned to eliminate duplicates Z: 13 21.931 1.950 1.150 0.940 1.000 0.750 CB 1.049 13 residues pruned to eliminate duplicates Z: 8 10.272 1.861 0.640 0.563 0.857 0.714 CB 1.397 8 residues pruned to eliminate duplicates Z: 21 16.080 1.719 0.855 0.788 1.000 0.450 CB 0.875 21 residues pruned to eliminate duplicates Z: 7 2.652 1.552 0.836 0.250 0.500 0.500 CB 1.014 Z: 7 11.427 1.856 0.549 0.704 1.000 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 12 4.563 1.582 0.270 0.376 0.727 0.455 CB 1.075 Z: 18 13.362 1.712 0.561 0.630 0.765 0.706 CB 1.404 18 residues pruned to eliminate duplicates Z: 10 7.830 1.623 0.407 0.599 0.889 0.778 CB 1.171 Z: 16 21.544 1.673 0.827 0.917 1.000 0.733 CB 1.285 16 residues pruned to eliminate duplicates Z: 11 12.838 1.588 0.676 0.857 1.000 0.600 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 8.303 1.809 0.434 0.640 0.857 0.857 CB 1.239 Z: 13 15.064 1.938 0.495 0.915 1.000 0.833 CB 1.061 14 residues pruned to eliminate duplicates Z: 17 13.878 1.693 0.710 0.865 1.000 0.625 CB 0.878 17 residues pruned to eliminate duplicates Z: 13 19.350 1.945 0.610 0.923 1.000 1.000 CB 1.253 13 residues pruned to eliminate duplicates Z: 14 11.737 1.698 0.188 0.894 0.923 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 6 2.731 1.616 -0.101 0.427 0.800 0.600 CB 1.133 Z: 17 19.911 1.731 0.793 0.887 0.938 0.688 CB 1.233 17 residues pruned to eliminate duplicates Z: 25 11.040 1.709 0.475 0.380 0.792 0.583 CB 1.283 25 residues pruned to eliminate duplicates Z: 14 17.328 1.738 0.685 0.924 0.923 0.769 CB 1.248 13 residues pruned to eliminate duplicates Z: 35 15.835 1.798 0.600 0.477 0.853 0.588 CB 1.133 35 residues pruned to eliminate duplicates Z: 15 23.838 1.848 0.860 0.895 1.000 0.929 CB 1.328 24 residues pruned to eliminate duplicates Z: 9 3.472 1.411 0.461 0.344 0.750 0.500 CB 0.942 8 residues pruned to eliminate duplicates Z: 9 23.544 2.056 0.937 0.887 1.000 0.750 CB 1.507 9 residues pruned to eliminate duplicates Z: 26 17.486 1.889 0.361 0.628 0.920 0.800 CB 1.311 20 residues pruned to eliminate duplicates Z: 14 10.871 1.793 0.731 0.506 0.846 0.538 CB 1.141 16 residues pruned to eliminate duplicates Z: 10 4.283 1.618 0.737 0.201 0.667 0.333 CB 1.087 8 residues pruned to eliminate duplicates Z: 14 6.034 1.769 0.153 0.336 0.769 0.385 CB 1.276 14 residues pruned to eliminate duplicates Z: 14 20.537 1.900 0.547 0.916 1.000 0.923 CB 1.369 14 residues pruned to eliminate duplicates Z: 11 6.665 1.667 0.552 0.446 0.700 0.500 CB 1.231 8 residues pruned to eliminate duplicates Z: 14 5.517 1.486 0.234 0.271 0.923 0.615 CB 1.171 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 16.352 1.911 0.498 0.819 1.000 0.846 CB 1.202 14 residues pruned to eliminate duplicates Z: 19 6.897 1.588 0.571 0.234 0.778 0.333 CB 1.141 10 residues pruned to eliminate duplicates Z: 14 17.160 1.930 0.552 0.874 1.000 0.769 CB 1.156 14 residues pruned to eliminate duplicates Z: 36 16.785 1.745 0.522 0.496 0.886 0.543 CB 1.211 36 residues pruned to eliminate duplicates Z: 18 12.610 1.808 0.630 0.650 0.824 0.588 CB 1.096 18 residues pruned to eliminate duplicates Z: 21 11.196 1.781 0.663 0.575 0.800 0.550 CB 0.983 21 residues pruned to eliminate duplicates Z: 21 11.203 1.792 0.606 0.627 0.850 0.750 CB 0.908 21 residues pruned to eliminate duplicates Z: 17 15.457 1.877 0.897 0.711 0.938 0.562 CB 0.956 17 residues pruned to eliminate duplicates Z: 38 22.571 1.845 0.748 0.581 0.919 0.622 CB 1.159 34 residues pruned to eliminate duplicates Z: 13 20.674 1.991 1.129 0.925 1.000 0.750 CB 0.988 25 residues pruned to eliminate duplicates Z: 13 19.042 1.985 1.054 0.912 1.000 0.667 CB 0.955 13 residues pruned to eliminate duplicates Z: 14 17.536 1.901 1.116 0.925 1.000 0.692 CB 0.848 14 residues pruned to eliminate duplicates Z: 17 13.333 1.892 0.562 0.554 0.875 0.562 CB 1.223 17 residues pruned to eliminate duplicates Z: 28 17.820 1.819 0.720 0.593 0.889 0.481 CB 1.129 28 residues pruned to eliminate duplicates Z: 30 20.742 1.855 0.713 0.556 0.931 0.517 CB 1.234 26 residues pruned to eliminate duplicates Z: 16 18.137 1.801 0.496 0.759 1.000 0.733 CB 1.380 16 residues pruned to eliminate duplicates Z: 25 20.174 1.837 0.720 0.645 0.958 0.708 CB 1.188 25 residues pruned to eliminate duplicates Z: 19 17.442 1.780 0.614 0.516 0.944 0.611 CB 1.492 19 residues pruned to eliminate duplicates Z: 27 15.922 1.824 0.600 0.422 0.885 0.500 CB 1.312 27 residues pruned to eliminate duplicates Z: 23 22.308 1.900 0.829 0.626 0.955 0.500 CB 1.274 23 residues pruned to eliminate duplicates Z: 23 18.274 1.848 0.728 0.663 0.818 0.364 CB 1.282 23 residues pruned to eliminate duplicates Z: 29 17.804 1.848 0.745 0.617 0.857 0.393 CB 1.090 29 residues pruned to eliminate duplicates Z: 18 17.546 1.777 0.480 0.634 1.000 0.588 CB 1.427 18 residues pruned to eliminate duplicates Z: 18 18.452 1.837 0.601 0.586 1.000 0.471 CB 1.401 18 residues pruned to eliminate duplicates Z: 20 17.097 1.843 0.615 0.534 0.947 0.526 CB 1.345 20 residues pruned to eliminate duplicates Z: 26 20.447 1.831 0.804 0.633 0.920 0.520 CB 1.187 26 residues pruned to eliminate duplicates Z: 41 22.686 1.790 0.745 0.584 0.875 0.450 CB 1.211 58 residues pruned to eliminate duplicates Z: 13 24.537 1.819 1.012 0.935 1.000 0.500 CB 1.349 18 residues pruned to eliminate duplicates Z: 16 20.254 1.864 0.729 0.799 0.933 0.733 CB 1.339 16 residues pruned to eliminate duplicates Z: 39 17.983 1.728 0.533 0.495 0.868 0.500 CB 1.275 39 residues pruned to eliminate duplicates Z: 38 22.339 1.811 0.551 0.572 0.892 0.676 CB 1.368 38 residues pruned to eliminate duplicates Z: 18 12.693 1.855 0.316 0.590 0.941 0.765 CB 1.229 18 residues pruned to eliminate duplicates Z: 17 14.068 1.837 0.424 0.608 1.000 0.688 CB 1.213 17 residues pruned to eliminate duplicates Z: 37 24.508 1.826 0.741 0.568 0.889 0.611 CB 1.353 37 residues pruned to eliminate duplicates Z: 25 20.047 1.798 0.673 0.642 0.958 0.500 CB 1.244 25 residues pruned to eliminate duplicates Z: 17 15.276 1.770 0.760 0.798 0.875 0.625 CB 1.079 17 residues pruned to eliminate duplicates Z: 25 18.969 1.815 0.732 0.625 0.917 0.583 CB 1.195 25 residues pruned to eliminate duplicates Z: 38 23.016 1.817 0.722 0.570 0.892 0.703 CB 1.268 38 residues pruned to eliminate duplicates Z: 36 26.443 1.875 0.644 0.619 0.971 0.714 CB 1.334 36 residues pruned to eliminate duplicates Z: 21 15.333 1.739 0.759 0.645 0.950 0.600 CB 1.030 21 residues pruned to eliminate duplicates Z: 15 23.801 1.874 0.805 0.933 1.000 1.000 CB 1.312 15 residues pruned to eliminate duplicates Z: 30 29.377 2.024 0.792 0.736 0.931 0.724 CB 1.307 30 residues pruned to eliminate duplicates Z: 39 29.230 1.911 0.787 0.682 0.947 0.632 CB 1.241 40 residues pruned to eliminate duplicates Z: 9 9.437 1.832 0.674 0.812 1.000 0.500 CB 0.829 9 residues pruned to eliminate duplicates Z: 11 9.340 1.726 0.746 0.758 0.800 0.700 CB 0.974 10 residues pruned to eliminate duplicates Z: 11 10.352 1.777 0.499 0.820 1.000 0.800 CB 0.931 11 residues pruned to eliminate duplicates Z: 30 32.778 2.054 0.835 0.761 0.966 0.828 CB 1.326 30 residues pruned to eliminate duplicates Z: 37 30.056 1.909 0.825 0.732 0.917 0.778 CB 1.274 37 residues pruned to eliminate duplicates Z: 32 28.364 1.988 0.775 0.734 0.871 0.677 CB 1.343 32 residues pruned to eliminate duplicates Z: 36 29.408 1.942 0.802 0.681 0.914 0.571 CB 1.315 36 residues pruned to eliminate duplicates Z: 35 32.655 1.958 0.834 0.738 0.971 0.676 CB 1.297 35 residues pruned to eliminate duplicates Z: 32 30.194 1.995 0.647 0.772 0.968 0.710 CB 1.341 32 residues pruned to eliminate duplicates Z: 34 33.560 1.963 0.743 0.760 0.970 0.788 CB 1.397 35 residues pruned to eliminate duplicates Z: 9 18.053 2.079 0.645 0.822 0.875 0.375 CA 1.613 9 residues pruned to eliminate duplicates Z: 37 29.519 1.933 0.838 0.679 0.917 0.639 CB 1.281 36 residues pruned to eliminate duplicates Z: 9 24.178 2.107 1.129 0.803 0.875 0.375 CA 1.672 9 residues pruned to eliminate duplicates Z: 61 32.156 1.868 0.651 0.620 0.917 0.667 CB 1.311 93 residues pruned to eliminate duplicates Z: 12 21.619 1.905 0.959 0.715 0.909 0.727 CB 1.581 12 residues pruned to eliminate duplicates Z: 34 34.102 1.970 0.883 0.747 0.939 0.758 CB 1.367 34 residues pruned to eliminate duplicates Z: 35 33.306 1.971 0.797 0.770 0.941 0.824 CB 1.349 35 residues pruned to eliminate duplicates Z: 31 30.342 2.012 0.718 0.738 0.967 0.767 CB 1.339 31 residues pruned to eliminate duplicates Z: 37 29.999 1.906 0.754 0.681 0.944 0.750 CB 1.341 37 residues pruned to eliminate duplicates Z: 18 18.638 1.704 0.611 0.806 0.941 0.706 CB 1.339 18 residues pruned to eliminate duplicates Z: 45 31.900 1.896 0.752 0.648 0.955 0.682 CB 1.321 45 residues pruned to eliminate duplicates Z: 31 35.433 2.007 0.758 0.766 1.000 0.867 CB 1.449 31 residues pruned to eliminate duplicates Z: 15 16.964 1.710 0.606 0.862 0.929 0.714 CB 1.306 15 residues pruned to eliminate duplicates Z: 31 34.952 2.014 0.689 0.787 1.000 0.933 CB 1.458 31 residues pruned to eliminate duplicates Z: 34 31.508 1.956 0.592 0.768 1.000 0.818 CB 1.390 34 residues pruned to eliminate duplicates Z: 36 28.236 1.939 0.579 0.705 0.943 0.800 CB 1.372 36 residues pruned to eliminate duplicates Z: 35 30.010 1.935 0.672 0.749 0.941 0.853 CB 1.353 35 residues pruned to eliminate duplicates Z: 16 20.457 1.738 0.741 0.903 0.933 0.800 CB 1.333 16 residues pruned to eliminate duplicates Z: 54 33.684 1.928 0.638 0.723 0.962 0.774 CB 1.244 54 residues pruned to eliminate duplicates Z: 37 30.005 1.944 0.703 0.713 0.944 0.806 CB 1.318 37 residues pruned to eliminate duplicates Z: 34 31.161 1.980 0.702 0.795 0.970 0.848 CB 1.282 34 residues pruned to eliminate duplicates Z: 34 34.978 1.983 0.800 0.792 1.000 0.727 CB 1.321 34 residues pruned to eliminate duplicates Z: 23 13.045 1.787 0.473 0.418 0.818 0.500 CB 1.406 Z: 8 8.847 1.469 0.834 0.613 1.000 0.714 N 1.115 6 residues pruned to eliminate duplicates Z: 6 5.806 1.495 0.596 0.448 1.000 0.800 O 1.148 6 residues pruned to eliminate duplicates Z: 27 15.188 1.812 0.485 0.376 0.885 0.423 CB 1.428 25 residues pruned to eliminate duplicates Z: 7 4.161 1.608 0.278 0.402 1.000 0.500 CA 0.917 7 residues pruned to eliminate duplicates Z: 35 19.178 1.803 0.461 0.611 0.824 0.647 CB 1.364 20 residues pruned to eliminate duplicates Z: 6 6.624 1.647 0.432 0.394 1.000 0.400 CB 1.406 6 residues pruned to eliminate duplicates Z: 9 5.177 1.742 0.206 0.327 0.875 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 20 15.493 1.885 0.535 0.457 0.842 0.526 CB 1.524 20 residues pruned to eliminate duplicates Z: 22 13.035 1.746 0.434 0.367 0.905 0.619 N 1.448 22 residues pruned to eliminate duplicates Z: 22 13.800 1.745 0.496 0.404 0.905 0.667 N 1.410 22 residues pruned to eliminate duplicates Z: 23 11.492 1.737 0.477 0.374 0.818 0.500 CB 1.337 23 residues pruned to eliminate duplicates Z: 6 9.221 1.993 1.202 0.512 0.600 0.600 N 1.548 6 residues pruned to eliminate duplicates Z: 8 3.270 1.248 0.507 0.494 0.714 0.429 O 0.926 8 residues pruned to eliminate duplicates Z: 8 3.511 1.209 0.509 0.470 1.000 0.714 O 0.750 Z: 6 2.816 1.541 0.249 0.252 0.800 0.800 CB 1.087 6 residues pruned to eliminate duplicates Z: 18 10.934 1.751 0.573 0.331 0.882 0.529 CB 1.313 18 residues pruned to eliminate duplicates Z: 8 9.914 1.610 0.572 0.618 1.000 0.857 CA 1.324 9 residues pruned to eliminate duplicates Z: 8 8.551 1.521 0.962 0.635 0.857 0.143 CB 1.113 8 residues pruned to eliminate duplicates Z: 10 4.468 1.689 0.279 0.347 0.889 0.444 CB 0.915 3 residues pruned to eliminate duplicates 6 1.921 1.232 0.583 0.292 1.000 0.400 CB 0.556 ? 135 residues left after pruning, divided into chains as follows: A: 10 B: 68 C: 42 D: 15 CC for partial structure against native data = 36.30 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.633, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.671, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.682, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.685, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 508 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 144 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 21.884 2.180 0.642 0.872 1.000 1.000 CB 1.685 B: 25 29.841 2.103 0.736 0.636 0.958 0.667 CB 1.532 8 residues pruned to eliminate duplicates C: 8 18.444 2.095 0.480 0.830 1.000 0.857 CA 1.691 8 residues pruned to eliminate duplicates D: 46 27.927 1.906 0.508 0.652 0.911 0.667 CB 1.379 25 residues pruned to eliminate duplicates E: 53 28.966 1.926 0.499 0.664 0.885 0.769 CB 1.350 46 residues pruned to eliminate duplicates F: 20 27.426 2.100 0.605 0.693 0.947 0.895 CB 1.651 20 residues pruned to eliminate duplicates G: 39 26.711 1.934 0.747 0.642 0.868 0.711 CB 1.294 39 residues pruned to eliminate duplicates H: 9 14.410 1.942 0.476 0.872 1.000 0.625 CB 1.295 9 residues pruned to eliminate duplicates I: 21 25.810 2.095 0.555 0.668 0.950 0.850 CB 1.596 21 residues pruned to eliminate duplicates J: 17 15.441 1.664 0.598 0.846 0.875 0.688 CB 1.233 17 residues pruned to eliminate duplicates K: 22 21.110 1.987 0.482 0.629 0.952 0.762 CB 1.454 22 residues pruned to eliminate duplicates L: 26 11.228 1.779 0.453 0.301 0.800 0.440 CB 1.356 M: 11 16.049 1.884 0.410 0.903 1.000 0.800 CB 1.362 N: 11 10.433 1.575 0.847 0.789 0.900 0.400 CB 0.978 11 residues pruned to eliminate duplicates O: 19 16.275 1.677 0.462 0.853 0.944 0.778 CB 1.225 19 residues pruned to eliminate duplicates P: 15 23.425 1.863 0.936 0.826 1.000 0.571 CB 1.310 Q: 15 16.919 1.848 0.621 0.901 0.929 0.786 CB 1.161 15 residues pruned to eliminate duplicates R: 46 30.884 1.897 0.715 0.660 0.933 0.733 CB 1.306 46 residues pruned to eliminate duplicates S: 20 13.224 1.810 0.326 0.467 0.895 0.632 CB 1.461 20 residues pruned to eliminate duplicates T: 12 14.098 1.960 0.286 0.918 1.000 1.000 CB 1.190 12 residues pruned to eliminate duplicates U: 7 8.018 1.777 0.278 0.820 0.833 0.667 CB 1.310 7 residues pruned to eliminate duplicates V: 19 11.759 1.837 0.245 0.453 0.833 0.556 CB 1.525 19 residues pruned to eliminate duplicates W: 11 5.401 1.762 0.498 0.576 0.800 0.600 CB 0.751 X: 15 23.132 1.851 1.017 0.911 1.000 0.857 CB 1.174 16 residues pruned to eliminate duplicates Y: 10 10.520 1.907 0.298 0.706 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 10 15.291 1.930 0.405 0.855 1.000 0.556 CB 1.388 10 residues pruned to eliminate duplicates Z: 24 18.477 1.856 0.699 0.660 0.783 0.609 CB 1.345 24 residues pruned to eliminate duplicates Z: 17 13.061 1.806 0.546 0.382 1.000 0.562 CB 1.327 Z: 8 5.952 1.863 0.402 0.378 0.714 0.571 CB 1.374 Z: 11 6.617 1.755 0.796 0.206 0.700 0.500 CB 1.343 17 residues pruned to eliminate duplicates Z: 13 13.452 1.852 0.196 0.906 1.000 0.833 CB 1.247 12 residues pruned to eliminate duplicates Z: 13 14.960 1.788 0.324 0.928 1.000 0.833 CB 1.277 12 residues pruned to eliminate duplicates Z: 7 10.298 1.766 0.423 0.774 1.000 0.833 CA 1.313 7 residues pruned to eliminate duplicates Z: 13 21.370 1.998 0.913 0.924 1.000 1.000 CB 1.134 12 residues pruned to eliminate duplicates Z: 8 9.122 1.761 0.476 0.729 1.000 0.857 CB 1.079 11 residues pruned to eliminate duplicates Z: 8 25.041 2.106 0.939 0.883 1.000 1.000 CB 1.675 8 residues pruned to eliminate duplicates Z: 18 20.134 1.713 1.027 0.796 0.941 0.647 CB 1.153 15 residues pruned to eliminate duplicates Z: 7 3.444 1.686 0.051 0.288 0.833 0.500 CB 1.208 Z: 16 14.587 1.730 0.402 0.884 0.933 0.733 CB 1.202 16 residues pruned to eliminate duplicates Z: 6 6.876 1.646 0.895 0.794 1.000 0.600 N 0.762 6 residues pruned to eliminate duplicates Z: 6 6.878 1.872 0.244 0.854 1.000 1.000 CB 0.975 6 residues pruned to eliminate duplicates Z: 9 3.636 1.644 0.141 0.414 0.625 0.500 CB 1.200 Z: 10 8.841 1.820 0.507 0.492 0.889 0.556 CB 1.219 Z: 36 19.367 1.823 0.415 0.545 0.886 0.657 CB 1.371 35 residues pruned to eliminate duplicates Z: 7 11.180 2.000 0.950 0.864 1.000 0.833 CB 0.858 7 residues pruned to eliminate duplicates Z: 11 15.586 1.850 0.540 0.905 1.000 1.000 CB 1.231 11 residues pruned to eliminate duplicates Z: 13 15.660 1.958 0.455 0.931 1.000 1.000 CB 1.109 13 residues pruned to eliminate duplicates Z: 16 17.814 1.724 0.578 0.820 0.933 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 16 15.762 1.711 0.567 0.839 0.933 0.800 CB 1.215 16 residues pruned to eliminate duplicates Z: 9 8.474 1.797 0.420 0.852 1.000 0.875 CB 0.868 9 residues pruned to eliminate duplicates Z: 22 10.605 1.770 0.745 0.603 0.857 0.619 CB 0.792 17 residues pruned to eliminate duplicates Z: 19 9.202 1.764 0.372 0.339 0.889 0.444 CB 1.202 19 residues pruned to eliminate duplicates Z: 9 4.120 1.541 0.068 0.510 0.875 0.500 CB 1.001 Z: 14 6.896 1.700 0.267 0.304 0.846 0.462 CB 1.304 14 residues pruned to eliminate duplicates Z: 10 6.572 1.676 0.564 0.359 0.778 0.667 N 1.251 10 residues pruned to eliminate duplicates Z: 9 8.764 1.561 0.452 0.819 1.000 0.875 CB 1.036 9 residues pruned to eliminate duplicates Z: 25 13.566 1.767 0.423 0.414 0.917 0.583 CB 1.315 25 residues pruned to eliminate duplicates Z: 21 9.622 1.679 0.444 0.473 0.750 0.650 CB 1.216 22 residues pruned to eliminate duplicates Z: 17 13.417 1.729 0.559 0.791 0.875 0.688 CB 1.102 15 residues pruned to eliminate duplicates Z: 9 16.477 1.941 0.476 0.820 1.000 0.875 CB 1.540 9 residues pruned to eliminate duplicates Z: 27 20.022 1.860 0.568 0.575 0.962 0.654 CB 1.302 27 residues pruned to eliminate duplicates Z: 8 2.361 1.627 0.377 0.315 0.571 0.429 CB 0.856 8 residues pruned to eliminate duplicates Z: 18 9.155 1.793 0.270 0.357 0.882 0.412 CB 1.290 18 residues pruned to eliminate duplicates Z: 8 11.740 1.657 0.457 0.897 0.857 0.857 O 1.535 8 residues pruned to eliminate duplicates Z: 16 19.006 1.769 0.735 0.826 1.000 0.800 CB 1.206 16 residues pruned to eliminate duplicates Z: 7 4.256 1.526 0.690 0.520 0.667 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 12 2.413 1.522 0.033 0.233 0.636 0.273 CB 0.992 12 residues pruned to eliminate duplicates Z: 11 7.844 1.724 0.479 0.779 0.900 0.700 CB 0.845 11 residues pruned to eliminate duplicates Z: 15 18.502 1.814 0.908 0.910 1.000 0.857 CB 1.014 15 residues pruned to eliminate duplicates Z: 19 17.354 1.655 0.491 0.898 0.944 0.778 CB 1.255 19 residues pruned to eliminate duplicates Z: 8 3.228 1.202 0.304 0.591 0.714 0.571 CB 0.999 Z: 12 12.386 1.703 0.844 0.849 1.000 0.818 CB 0.881 12 residues pruned to eliminate duplicates Z: 13 15.136 1.814 0.755 0.805 1.000 0.833 CB 1.051 14 residues pruned to eliminate duplicates Z: 19 8.281 1.725 0.288 0.355 0.778 0.333 N 1.321 19 residues pruned to eliminate duplicates Z: 17 17.358 1.829 0.775 0.834 0.812 0.812 CB 1.233 17 residues pruned to eliminate duplicates Z: 6 3.433 1.501 0.250 0.674 0.600 0.600 N 1.162 Z: 20 19.036 1.671 0.732 0.778 0.895 0.579 CB 1.320 20 residues pruned to eliminate duplicates Z: 8 8.050 1.564 0.602 0.605 0.857 0.714 N 1.282 Z: 6 3.887 1.629 0.115 0.596 1.000 0.800 CB 0.874 Z: 14 21.790 1.942 0.890 0.937 1.000 0.846 CB 1.146 14 residues pruned to eliminate duplicates Z: 8 4.705 1.688 0.558 0.262 0.714 0.143 CB 1.242 Z: 16 10.659 1.628 0.461 0.599 0.933 0.667 CB 1.128 16 residues pruned to eliminate duplicates Z: 7 2.810 1.360 0.129 0.390 1.000 0.500 N 0.839 Z: 7 12.964 1.752 0.714 0.839 1.000 0.833 O 1.316 7 residues pruned to eliminate duplicates Z: 10 7.681 1.689 0.391 0.495 0.889 0.556 N 1.232 10 residues pruned to eliminate duplicates Z: 14 13.106 1.665 0.586 0.858 0.846 0.769 CB 1.198 14 residues pruned to eliminate duplicates Z: 17 10.846 1.770 0.548 0.405 0.875 0.562 CB 1.249 17 residues pruned to eliminate duplicates Z: 7 6.397 1.602 0.690 0.490 0.833 0.667 N 1.169 7 residues pruned to eliminate duplicates Z: 15 9.874 1.716 0.384 0.518 0.857 0.643 CB 1.273 21 residues pruned to eliminate duplicates Z: 8 4.159 1.633 0.222 0.531 0.714 0.571 CB 1.069 Using tripeptides from previous cycle as seeds Z: 6 4.344 1.365 0.467 0.559 0.800 0.400 O 1.145 8 residues pruned to eliminate duplicates Z: 9 9.994 1.843 0.516 0.860 1.000 0.750 CB 0.930 9 residues pruned to eliminate duplicates Z: 46 29.808 1.920 0.640 0.684 0.889 0.622 CB 1.342 46 residues pruned to eliminate duplicates Z: 8 7.500 1.909 0.218 0.815 1.000 0.714 CB 0.927 8 residues pruned to eliminate duplicates Z: 36 34.020 1.979 0.842 0.723 0.971 0.743 CB 1.328 38 residues pruned to eliminate duplicates Z: 11 11.210 1.760 0.402 0.837 1.000 0.700 CB 1.074 9 residues pruned to eliminate duplicates Z: 9 9.784 1.871 0.443 0.817 1.000 0.625 CB 0.973 9 residues pruned to eliminate duplicates Z: 36 29.075 1.965 0.736 0.644 0.914 0.771 CB 1.378 36 residues pruned to eliminate duplicates Z: 31 35.889 2.036 0.907 0.736 0.967 0.767 CB 1.413 31 residues pruned to eliminate duplicates Z: 38 29.981 1.967 0.669 0.711 0.919 0.730 CB 1.349 38 residues pruned to eliminate duplicates Z: 37 29.904 1.973 0.681 0.723 0.917 0.778 CB 1.340 37 residues pruned to eliminate duplicates Z: 35 30.151 2.002 0.570 0.735 0.941 0.676 CB 1.415 35 residues pruned to eliminate duplicates Z: 61 33.439 1.943 0.565 0.661 0.950 0.750 CB 1.287 61 residues pruned to eliminate duplicates Z: 47 28.353 1.918 0.574 0.661 0.891 0.717 CB 1.339 47 residues pruned to eliminate duplicates Z: 36 29.183 1.975 0.770 0.736 0.886 0.686 CB 1.289 36 residues pruned to eliminate duplicates Z: 49 28.317 1.880 0.660 0.605 0.896 0.688 CB 1.322 49 residues pruned to eliminate duplicates Z: 30 32.063 2.068 0.618 0.791 1.000 0.897 CB 1.378 30 residues pruned to eliminate duplicates Z: 37 30.007 1.957 0.609 0.705 0.917 0.778 CB 1.437 37 residues pruned to eliminate duplicates Z: 36 30.242 1.983 0.580 0.778 0.943 0.829 CB 1.354 36 residues pruned to eliminate duplicates Z: 30 25.744 2.005 0.517 0.709 0.931 0.862 CB 1.397 30 residues pruned to eliminate duplicates Z: 38 29.846 1.945 0.583 0.729 0.946 0.784 CB 1.371 38 residues pruned to eliminate duplicates Z: 16 18.848 1.808 0.738 0.836 1.000 0.733 CB 1.159 16 residues pruned to eliminate duplicates Z: 33 25.301 1.935 0.611 0.625 0.938 0.781 CB 1.361 33 residues pruned to eliminate duplicates Z: 37 32.643 1.963 0.639 0.736 0.972 0.861 CB 1.408 37 residues pruned to eliminate duplicates Z: 34 31.299 2.023 0.650 0.754 0.939 0.879 CB 1.386 34 residues pruned to eliminate duplicates Z: 46 32.045 1.915 0.600 0.697 0.933 0.800 CB 1.395 46 residues pruned to eliminate duplicates Z: 17 17.222 1.723 0.580 0.790 0.938 0.625 CB 1.308 17 residues pruned to eliminate duplicates Z: 35 32.800 2.017 0.619 0.788 0.971 0.853 CB 1.378 35 residues pruned to eliminate duplicates Z: 46 31.280 1.913 0.599 0.656 0.978 0.733 CB 1.349 46 residues pruned to eliminate duplicates Z: 31 32.593 2.046 0.690 0.728 0.967 0.833 CB 1.450 31 residues pruned to eliminate duplicates Z: 37 31.431 1.984 0.640 0.723 0.944 0.806 CB 1.393 37 residues pruned to eliminate duplicates Z: 24 17.858 1.761 0.750 0.591 0.913 0.522 CB 1.212 24 residues pruned to eliminate duplicates Z: 13 17.045 1.809 0.946 0.865 0.917 0.833 CB 1.118 13 residues pruned to eliminate duplicates Z: 23 15.088 1.748 0.701 0.626 0.864 0.636 CB 1.112 23 residues pruned to eliminate duplicates Z: 24 14.173 1.753 0.709 0.583 0.826 0.739 CB 1.103 24 residues pruned to eliminate duplicates Z: 16 9.060 1.650 0.476 0.354 0.867 0.333 CB 1.298 16 residues pruned to eliminate duplicates Z: 34 14.426 1.784 0.410 0.417 0.848 0.545 CB 1.283 34 residues pruned to eliminate duplicates Z: 42 30.889 1.961 0.628 0.671 0.927 0.707 CB 1.392 42 residues pruned to eliminate duplicates Z: 10 5.942 1.741 0.339 0.377 0.667 0.333 N 1.452 10 residues pruned to eliminate duplicates Z: 11 8.132 1.728 0.625 0.592 0.900 0.700 CB 0.932 11 residues pruned to eliminate duplicates Z: 38 18.606 1.807 0.462 0.619 0.892 0.730 CB 1.160 40 residues pruned to eliminate duplicates Z: 15 16.590 1.888 0.757 0.843 1.000 0.643 CB 0.995 15 residues pruned to eliminate duplicates Z: 17 8.007 1.641 0.559 0.415 0.812 0.312 CB 1.052 17 residues pruned to eliminate duplicates Z: 14 7.266 1.725 0.450 0.388 0.692 0.462 CB 1.310 14 residues pruned to eliminate duplicates Z: 21 8.284 1.717 0.244 0.430 0.750 0.450 CB 1.243 21 residues pruned to eliminate duplicates Z: 51 22.886 1.894 0.504 0.587 0.800 0.660 CB 1.306 51 residues pruned to eliminate duplicates Z: 26 12.396 1.791 0.345 0.524 0.880 0.560 CB 1.142 26 residues pruned to eliminate duplicates Z: 17 16.240 1.877 0.717 0.735 0.938 0.688 CB 1.088 17 residues pruned to eliminate duplicates Z: 16 21.377 1.922 0.873 0.792 1.000 0.800 CB 1.187 16 residues pruned to eliminate duplicates Z: 18 13.991 1.827 0.902 0.672 0.882 0.588 CB 0.944 18 residues pruned to eliminate duplicates Z: 32 22.373 1.883 0.650 0.679 0.935 0.839 CB 1.172 34 residues pruned to eliminate duplicates Z: 17 17.005 1.906 0.756 0.725 0.938 0.875 CB 1.106 17 residues pruned to eliminate duplicates Z: 37 18.972 1.771 0.537 0.600 0.861 0.583 CB 1.226 34 residues pruned to eliminate duplicates Z: 13 14.180 1.891 0.290 0.842 1.000 0.833 CB 1.250 13 residues pruned to eliminate duplicates Z: 25 19.691 1.886 0.551 0.608 0.958 0.500 CB 1.295 24 residues pruned to eliminate duplicates Z: 7 6.652 1.683 0.215 0.702 0.833 0.500 CB 1.326 7 residues pruned to eliminate duplicates Z: 24 18.119 1.899 0.613 0.624 0.913 0.522 CB 1.202 24 residues pruned to eliminate duplicates Z: 24 18.200 1.868 0.655 0.634 0.870 0.391 CB 1.245 24 residues pruned to eliminate duplicates Z: 25 20.172 1.863 0.799 0.613 0.875 0.583 CB 1.262 25 residues pruned to eliminate duplicates Z: 34 20.947 1.851 0.769 0.641 0.879 0.515 CB 1.111 34 residues pruned to eliminate duplicates Z: 21 17.225 1.938 0.664 0.700 0.950 0.550 CB 1.048 21 residues pruned to eliminate duplicates Z: 36 15.890 1.781 0.538 0.527 0.829 0.571 CB 1.152 36 residues pruned to eliminate duplicates Z: 25 18.983 1.892 0.626 0.619 0.958 0.500 CB 1.174 25 residues pruned to eliminate duplicates Z: 24 20.343 1.894 0.764 0.632 0.957 0.304 CB 1.173 24 residues pruned to eliminate duplicates Z: 24 18.521 1.870 0.712 0.636 0.957 0.435 CB 1.110 24 residues pruned to eliminate duplicates Z: 22 18.694 1.870 0.783 0.707 0.905 0.429 CB 1.120 25 residues pruned to eliminate duplicates Z: 6 3.449 1.441 0.300 0.298 0.800 0.200 O 1.290 6 residues pruned to eliminate duplicates Z: 16 9.124 1.739 0.469 0.373 0.800 0.400 N 1.320 16 residues pruned to eliminate duplicates Z: 28 14.274 1.793 0.444 0.415 0.889 0.407 CB 1.305 30 residues pruned to eliminate duplicates Z: 6 3.001 1.512 0.767 0.240 0.800 0.600 CB 0.849 6 residues pruned to eliminate duplicates Z: 16 12.460 1.873 0.546 0.427 0.867 0.467 CB 1.383 23 residues pruned to eliminate duplicates Z: 6 5.950 1.474 0.751 0.356 1.000 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 8 10.798 1.933 0.517 0.527 0.857 0.714 N 1.580 8 residues pruned to eliminate duplicates Z: 23 12.116 1.768 0.568 0.360 0.818 0.409 CB 1.325 23 residues pruned to eliminate duplicates Z: 16 10.987 1.866 0.426 0.341 0.800 0.467 CB 1.584 16 residues pruned to eliminate duplicates Z: 22 9.765 1.792 0.337 0.383 0.714 0.571 CB 1.410 22 residues pruned to eliminate duplicates Z: 19 13.278 1.873 0.402 0.381 0.889 0.444 CB 1.522 19 residues pruned to eliminate duplicates Z: 19 13.104 1.881 0.356 0.374 0.944 0.500 CB 1.466 19 residues pruned to eliminate duplicates Z: 41 21.321 1.834 0.509 0.528 0.875 0.600 CB 1.354 34 residues pruned to eliminate duplicates Z: 6 4.652 1.493 0.318 0.378 1.000 0.800 CA 1.204 6 residues pruned to eliminate duplicates Z: 10 6.366 1.831 0.027 0.383 1.000 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 23 12.056 1.769 0.422 0.400 0.864 0.545 CB 1.314 23 residues pruned to eliminate duplicates Z: 27 14.377 1.793 0.546 0.387 0.808 0.500 CB 1.420 26 residues pruned to eliminate duplicates Z: 19 18.162 1.817 0.527 0.744 0.889 0.667 CB 1.395 19 residues pruned to eliminate duplicates Z: 20 16.526 1.866 0.502 0.452 0.947 0.526 CB 1.500 20 residues pruned to eliminate duplicates Z: 20 14.495 1.858 0.533 0.427 0.895 0.579 CB 1.408 20 residues pruned to eliminate duplicates Z: 35 22.940 1.853 0.537 0.623 0.882 0.647 CB 1.394 35 residues pruned to eliminate duplicates Z: 13 14.119 1.717 0.670 0.759 0.833 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 35 25.133 1.885 0.626 0.611 0.912 0.618 CB 1.388 35 residues pruned to eliminate duplicates Z: 37 21.969 1.829 0.574 0.557 0.861 0.611 CB 1.398 37 residues pruned to eliminate duplicates Z: 32 20.634 1.826 0.630 0.607 0.903 0.774 CB 1.245 35 residues pruned to eliminate duplicates Z: 16 22.748 1.828 0.881 0.851 1.000 0.867 CB 1.264 16 residues pruned to eliminate duplicates Z: 15 22.502 1.881 0.830 0.889 1.000 0.857 CB 1.258 15 residues pruned to eliminate duplicates Z: 44 21.923 1.809 0.567 0.522 0.837 0.628 CB 1.377 44 residues pruned to eliminate duplicates Z: 35 25.398 1.879 0.659 0.596 0.912 0.588 CB 1.399 35 residues pruned to eliminate duplicates Z: 43 27.069 1.824 0.711 0.545 0.929 0.619 CB 1.380 50 residues pruned to eliminate duplicates Z: 16 21.420 1.844 0.889 0.857 0.933 0.667 CB 1.254 16 residues pruned to eliminate duplicates Z: 24 19.792 1.846 0.641 0.697 0.913 0.826 CB 1.246 24 residues pruned to eliminate duplicates Z: 44 19.139 1.778 0.510 0.483 0.884 0.512 CB 1.251 44 residues pruned to eliminate duplicates Z: 10 6.787 1.762 0.283 0.461 0.889 0.667 CB 1.172 10 residues pruned to eliminate duplicates Z: 19 10.771 1.785 0.499 0.379 0.889 0.667 CB 1.215 19 residues pruned to eliminate duplicates Z: 18 11.077 1.817 0.534 0.336 0.941 0.529 CB 1.226 18 residues pruned to eliminate duplicates Z: 19 9.252 1.751 0.380 0.391 0.833 0.500 CB 1.215 19 residues pruned to eliminate duplicates Z: 12 10.152 1.824 0.371 0.453 0.909 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 28 18.725 1.827 0.799 0.570 0.926 0.593 CB 1.108 28 residues pruned to eliminate duplicates Z: 17 11.350 1.825 0.549 0.393 0.875 0.750 CB 1.284 17 residues pruned to eliminate duplicates Z: 15 11.903 1.857 0.574 0.438 0.929 0.643 CB 1.249 15 residues pruned to eliminate duplicates Z: 6 6.432 1.834 0.938 0.628 0.800 0.800 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 5.291 1.869 0.989 0.652 0.600 0.200 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 6.553 1.852 0.891 0.544 0.833 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 6 6.785 1.891 0.955 0.611 0.800 0.200 CB 0.923 6 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 6 B: 70 C: 56 CC for partial structure against native data = 38.52 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.460, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.668, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.679, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.683, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 498 peaks > 0.5 sigma used to seed fragment search Space for about 203 unique residues taking solvent into account 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 63 30.343 1.906 0.472 0.612 0.903 0.710 CB 1.368 B: 46 29.176 1.949 0.657 0.649 0.911 0.756 CB 1.286 47 residues pruned to eliminate duplicates C: 8 17.893 2.164 0.651 0.817 0.857 0.571 CB 1.677 8 residues pruned to eliminate duplicates D: 40 30.056 1.941 0.616 0.699 0.974 0.769 CB 1.313 40 residues pruned to eliminate duplicates E: 9 15.656 2.002 0.395 0.848 1.000 0.875 CA 1.471 9 residues pruned to eliminate duplicates F: 54 32.008 1.962 0.571 0.694 0.925 0.755 CB 1.292 54 residues pruned to eliminate duplicates G: 44 29.575 1.953 0.622 0.661 0.907 0.744 CB 1.352 44 residues pruned to eliminate duplicates H: 8 22.800 2.140 0.641 0.883 1.000 0.857 CB 1.774 8 residues pruned to eliminate duplicates I: 35 24.745 1.934 0.760 0.604 0.882 0.706 CB 1.280 34 residues pruned to eliminate duplicates J: 9 18.115 2.010 0.585 0.860 1.000 0.875 CA 1.478 9 residues pruned to eliminate duplicates K: 7 2.387 1.639 0.399 0.262 0.667 0.333 CB 0.837 L: 20 29.399 2.145 0.648 0.748 1.000 0.842 CB 1.529 20 residues pruned to eliminate duplicates M: 15 18.382 1.876 0.844 0.922 0.929 0.857 CB 1.075 N: 9 11.506 1.825 0.410 0.699 1.000 0.875 CB 1.319 O: 18 14.600 1.667 0.599 0.829 0.941 0.647 CB 1.062 18 residues pruned to eliminate duplicates P: 16 17.923 1.865 0.965 0.882 0.933 0.867 CB 0.979 16 residues pruned to eliminate duplicates Q: 12 13.375 1.811 1.011 0.830 0.909 0.636 CB 0.916 12 residues pruned to eliminate duplicates R: 15 12.199 1.701 0.183 0.866 0.929 0.857 CB 1.278 9 residues pruned to eliminate duplicates S: 15 12.194 1.713 0.466 0.845 0.929 0.714 CB 1.039 15 residues pruned to eliminate duplicates T: 17 19.508 1.733 0.931 0.887 0.875 0.875 CB 1.200 17 residues pruned to eliminate duplicates U: 8 18.512 2.150 0.615 0.827 0.857 0.857 CB 1.772 8 residues pruned to eliminate duplicates V: 6 12.512 1.859 0.478 0.859 1.000 0.800 CB 1.499 6 residues pruned to eliminate duplicates W: 9 23.615 2.106 0.887 0.899 0.875 0.625 CB 1.716 9 residues pruned to eliminate duplicates X: 14 26.959 1.999 1.052 0.915 1.000 0.769 CB 1.288 14 residues pruned to eliminate duplicates Y: 14 15.813 1.812 0.432 0.920 1.000 0.923 CB 1.190 14 residues pruned to eliminate duplicates Z: 9 12.605 1.901 0.573 0.506 0.875 0.500 CB 1.693 Z: 8 5.875 1.897 0.517 0.467 0.571 0.429 CB 1.395 8 residues pruned to eliminate duplicates Z: 7 10.112 1.800 0.431 0.821 0.833 0.833 CB 1.455 7 residues pruned to eliminate duplicates Z: 11 13.696 2.062 0.418 0.893 1.000 0.900 CB 1.063 11 residues pruned to eliminate duplicates Z: 18 8.593 1.764 0.311 0.307 0.824 0.412 CB 1.355 Z: 17 20.836 1.760 0.805 0.906 1.000 0.688 CB 1.166 17 residues pruned to eliminate duplicates Z: 15 19.998 1.904 0.999 0.928 1.000 0.929 CB 0.983 15 residues pruned to eliminate duplicates Z: 19 15.442 1.849 0.603 0.457 0.889 0.611 CB 1.444 9 residues pruned to eliminate duplicates Z: 12 14.038 1.856 1.029 0.857 0.909 0.909 CB 0.911 12 residues pruned to eliminate duplicates Z: 9 19.572 2.104 0.486 0.827 1.000 0.750 CB 1.668 9 residues pruned to eliminate duplicates Z: 14 23.800 1.977 0.835 0.906 1.000 0.846 CB 1.294 14 residues pruned to eliminate duplicates Z: 22 15.922 1.817 0.674 0.608 0.857 0.571 CB 1.203 22 residues pruned to eliminate duplicates Z: 12 20.632 1.877 0.699 0.886 1.000 0.818 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 23.378 1.852 1.134 0.921 1.000 0.846 CB 1.155 15 residues pruned to eliminate duplicates Z: 14 7.424 1.649 0.689 0.336 0.846 0.385 CB 1.045 14 residues pruned to eliminate duplicates Z: 10 5.690 1.701 0.414 0.894 1.000 0.778 CB 0.566 11 residues pruned to eliminate duplicates Z: 13 21.317 2.021 0.859 0.921 1.000 0.833 CB 1.152 13 residues pruned to eliminate duplicates Z: 15 15.847 1.742 0.421 0.862 1.000 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 6 4.015 1.697 0.376 0.680 0.800 0.600 CB 0.814 Z: 12 8.851 1.776 0.284 0.842 1.000 0.818 CB 0.872 11 residues pruned to eliminate duplicates Z: 16 15.925 1.733 0.553 0.880 1.000 0.733 CB 1.107 13 residues pruned to eliminate duplicates Z: 13 17.174 1.940 0.513 0.895 1.000 0.750 CB 1.211 13 residues pruned to eliminate duplicates Z: 10 9.148 1.755 0.502 0.549 0.889 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 23 10.861 1.773 0.303 0.361 0.818 0.500 CB 1.423 23 residues pruned to eliminate duplicates Z: 11 9.809 1.726 0.354 0.819 0.900 0.800 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 15.499 1.928 0.711 0.808 0.778 0.556 N 1.540 10 residues pruned to eliminate duplicates Z: 17 19.401 1.720 0.776 0.825 1.000 0.812 CB 1.198 17 residues pruned to eliminate duplicates Z: 13 16.341 2.017 0.428 0.925 1.000 1.000 CB 1.150 13 residues pruned to eliminate duplicates Z: 7 3.597 1.703 -0.117 0.622 0.833 0.667 CB 1.044 Z: 17 14.002 1.721 1.015 0.783 0.812 0.500 CB 0.969 17 residues pruned to eliminate duplicates Z: 15 12.876 1.651 0.360 0.817 0.929 0.786 CB 1.254 15 residues pruned to eliminate duplicates Z: 14 16.398 1.659 0.596 0.938 1.000 0.923 CB 1.195 14 residues pruned to eliminate duplicates Z: 17 11.472 1.813 0.450 0.441 0.875 0.688 CB 1.324 18 residues pruned to eliminate duplicates Z: 14 8.923 1.826 0.277 0.330 0.923 0.615 CB 1.385 12 residues pruned to eliminate duplicates Z: 17 19.736 1.841 0.795 0.790 0.938 0.812 CB 1.234 17 residues pruned to eliminate duplicates Z: 8 6.143 1.711 0.212 0.458 1.000 0.714 N 1.168 8 residues pruned to eliminate duplicates Z: 62 26.670 1.883 0.365 0.624 0.885 0.689 CB 1.334 62 residues pruned to eliminate duplicates Z: 13 16.265 1.841 0.405 0.849 1.000 0.917 CB 1.345 13 residues pruned to eliminate duplicates Z: 19 14.950 1.640 0.447 0.802 0.944 0.667 CB 1.208 19 residues pruned to eliminate duplicates Z: 12 4.524 1.491 0.418 0.327 0.727 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 4.653 1.632 0.342 0.287 0.833 0.667 O 1.322 Z: 12 10.707 1.641 0.565 0.817 0.909 0.727 CB 1.050 12 residues pruned to eliminate duplicates Z: 15 16.846 1.899 0.794 0.896 1.000 0.714 CB 0.947 15 residues pruned to eliminate duplicates Z: 8 2.437 1.634 -0.104 0.360 0.571 0.143 CB 1.280 8 residues pruned to eliminate duplicates Z: 10 16.015 1.742 1.089 0.866 1.000 0.778 CB 1.073 10 residues pruned to eliminate duplicates Z: 19 8.319 1.740 0.449 0.334 0.833 0.611 CB 1.120 19 residues pruned to eliminate duplicates Z: 15 16.957 1.730 0.563 0.881 0.929 0.857 CB 1.307 15 residues pruned to eliminate duplicates Z: 20 17.403 1.661 0.730 0.785 0.947 0.579 CB 1.141 20 residues pruned to eliminate duplicates Z: 19 13.990 1.667 0.331 0.838 0.944 0.722 CB 1.176 19 residues pruned to eliminate duplicates Z: 12 8.579 1.692 0.613 0.315 0.909 0.636 CB 1.279 12 residues pruned to eliminate duplicates Z: 17 22.690 1.802 0.947 0.817 0.875 0.812 CB 1.404 17 residues pruned to eliminate duplicates Z: 11 7.827 1.658 0.746 0.795 1.000 0.500 CB 0.660 11 residues pruned to eliminate duplicates Z: 6 2.316 1.521 0.264 0.275 0.600 0.600 CB 1.158 Z: 7 2.227 1.533 0.135 0.219 0.667 0.500 N 1.090 7 residues pruned to eliminate duplicates Z: 9 19.243 2.059 0.951 0.792 0.875 0.500 CB 1.497 9 residues pruned to eliminate duplicates Z: 21 18.814 1.901 0.652 0.640 0.900 0.700 CB 1.305 21 residues pruned to eliminate duplicates Z: 32 23.480 1.882 0.518 0.705 0.968 0.710 CB 1.266 35 residues pruned to eliminate duplicates Z: 13 7.191 1.623 0.226 0.351 0.917 0.417 N 1.336 Using tripeptides from previous cycle as seeds Z: 71 34.020 1.895 0.608 0.669 0.929 0.743 CB 1.229 68 residues pruned to eliminate duplicates Z: 11 10.909 1.730 0.517 0.859 1.000 0.700 CB 0.967 11 residues pruned to eliminate duplicates Z: 10 11.099 1.847 0.364 0.884 1.000 0.778 CB 1.062 10 residues pruned to eliminate duplicates Z: 37 33.898 1.960 0.715 0.750 0.972 0.750 CB 1.383 37 residues pruned to eliminate duplicates Z: 46 30.930 1.959 0.722 0.621 0.911 0.733 CB 1.338 46 residues pruned to eliminate duplicates Z: 37 33.959 2.003 0.873 0.704 0.944 0.694 CB 1.327 37 residues pruned to eliminate duplicates Z: 46 29.187 1.944 0.554 0.664 0.933 0.778 CB 1.326 46 residues pruned to eliminate duplicates Z: 37 32.525 1.991 0.717 0.752 0.944 0.750 CB 1.341 37 residues pruned to eliminate duplicates Z: 45 29.078 1.945 0.657 0.652 0.864 0.705 CB 1.367 45 residues pruned to eliminate duplicates Z: 34 32.878 2.008 0.803 0.711 0.970 0.758 CB 1.347 34 residues pruned to eliminate duplicates Z: 35 31.969 2.005 0.697 0.703 0.971 0.588 CB 1.380 35 residues pruned to eliminate duplicates Z: 46 29.752 1.954 0.647 0.638 0.933 0.622 CB 1.298 46 residues pruned to eliminate duplicates Z: 26 23.132 1.968 0.697 0.626 0.920 0.680 CB 1.337 26 residues pruned to eliminate duplicates Z: 46 32.021 1.937 0.753 0.632 0.933 0.689 CB 1.330 48 residues pruned to eliminate duplicates Z: 9 20.086 2.133 0.783 0.794 0.875 0.625 CA 1.648 9 residues pruned to eliminate duplicates Z: 38 28.984 1.977 0.662 0.704 0.946 0.757 CB 1.273 38 residues pruned to eliminate duplicates Z: 45 27.126 1.894 0.583 0.662 0.886 0.636 CB 1.324 44 residues pruned to eliminate duplicates Z: 18 12.474 1.698 0.567 0.757 0.941 0.471 CB 0.961 18 residues pruned to eliminate duplicates Z: 45 31.997 1.944 0.624 0.696 0.955 0.773 CB 1.339 45 residues pruned to eliminate duplicates Z: 46 30.007 1.931 0.629 0.652 0.933 0.778 CB 1.323 46 residues pruned to eliminate duplicates Z: 38 33.348 1.974 0.774 0.733 0.946 0.838 CB 1.343 38 residues pruned to eliminate duplicates Z: 38 31.410 1.971 0.635 0.739 0.946 0.730 CB 1.367 38 residues pruned to eliminate duplicates Z: 49 30.249 1.937 0.545 0.662 0.979 0.771 CB 1.282 49 residues pruned to eliminate duplicates Z: 18 10.289 1.644 0.703 0.623 0.882 0.588 CB 0.900 18 residues pruned to eliminate duplicates Z: 16 11.069 1.760 0.629 0.645 0.800 0.533 CB 1.089 16 residues pruned to eliminate duplicates Z: 37 32.595 1.991 0.767 0.719 0.944 0.611 CB 1.341 37 residues pruned to eliminate duplicates Z: 48 31.870 1.925 0.564 0.674 0.979 0.702 CB 1.344 47 residues pruned to eliminate duplicates Z: 18 14.328 1.688 0.515 0.863 0.941 0.824 CB 1.059 18 residues pruned to eliminate duplicates Z: 36 31.223 2.011 0.640 0.752 0.971 0.771 CB 1.316 36 residues pruned to eliminate duplicates Z: 23 12.503 1.691 0.659 0.543 0.909 0.727 CB 1.002 23 residues pruned to eliminate duplicates Z: 14 15.829 1.709 1.068 0.749 1.000 0.538 CB 0.994 14 residues pruned to eliminate duplicates Z: 24 13.799 1.716 0.759 0.514 0.870 0.609 CB 1.081 24 residues pruned to eliminate duplicates Z: 10 6.689 1.710 0.315 0.382 0.778 0.444 CB 1.444 10 residues pruned to eliminate duplicates Z: 15 7.672 1.740 0.236 0.433 0.714 0.429 CB 1.430 15 residues pruned to eliminate duplicates Z: 42 26.801 1.940 0.615 0.631 0.878 0.634 CB 1.345 43 residues pruned to eliminate duplicates Z: 9 8.251 1.656 0.444 0.604 0.875 0.625 CA 1.263 9 residues pruned to eliminate duplicates Z: 9 9.967 1.769 0.366 0.637 1.000 0.875 CB 1.282 9 residues pruned to eliminate duplicates Z: 8 8.646 1.840 0.297 0.577 0.857 0.571 N 1.482 8 residues pruned to eliminate duplicates Z: 14 12.851 1.948 0.291 0.723 0.923 0.692 CB 1.256 14 residues pruned to eliminate duplicates Z: 15 14.195 1.909 0.328 0.778 0.929 0.857 CB 1.261 15 residues pruned to eliminate duplicates Z: 26 14.799 1.768 0.498 0.547 0.880 0.520 CB 1.213 26 residues pruned to eliminate duplicates Z: 15 19.861 1.924 0.608 0.832 1.000 0.929 CB 1.288 15 residues pruned to eliminate duplicates Z: 32 22.876 1.924 0.507 0.684 0.903 0.806 CB 1.324 35 residues pruned to eliminate duplicates Z: 13 20.090 2.036 0.732 0.901 1.000 0.917 CB 1.174 13 residues pruned to eliminate duplicates Z: 34 23.750 1.901 0.513 0.668 0.909 0.606 CB 1.354 31 residues pruned to eliminate duplicates Z: 14 18.845 2.003 0.607 0.902 1.000 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 34 25.412 1.921 0.559 0.671 0.939 0.667 CB 1.343 34 residues pruned to eliminate duplicates Z: 14 19.189 2.018 0.686 0.909 0.923 0.846 CB 1.203 14 residues pruned to eliminate duplicates Z: 38 22.430 1.875 0.553 0.599 0.865 0.595 CB 1.333 37 residues pruned to eliminate duplicates Z: 16 16.276 1.975 0.563 0.734 0.933 0.600 CB 1.181 16 residues pruned to eliminate duplicates Z: 34 20.369 1.827 0.614 0.571 0.909 0.545 CB 1.234 34 residues pruned to eliminate duplicates Z: 33 18.044 1.863 0.534 0.547 0.844 0.562 CB 1.264 33 residues pruned to eliminate duplicates Z: 34 22.350 1.858 0.649 0.673 0.909 0.697 CB 1.192 34 residues pruned to eliminate duplicates Z: 35 24.762 1.878 0.675 0.659 0.912 0.588 CB 1.277 35 residues pruned to eliminate duplicates Z: 17 15.178 1.832 0.476 0.658 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 41 19.474 1.783 0.542 0.615 0.875 0.450 CB 1.147 41 residues pruned to eliminate duplicates Z: 34 25.383 1.891 0.706 0.676 0.939 0.545 CB 1.239 34 residues pruned to eliminate duplicates Z: 31 23.655 1.905 0.714 0.709 0.967 0.400 CB 1.132 33 residues pruned to eliminate duplicates Z: 12 17.637 1.778 0.773 0.859 1.000 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 35 25.227 1.903 0.686 0.653 0.882 0.559 CB 1.326 31 residues pruned to eliminate duplicates Z: 14 18.546 1.733 0.867 0.906 0.923 0.692 CB 1.226 16 residues pruned to eliminate duplicates Z: 11 22.741 1.892 1.011 0.912 1.000 0.500 CB 1.339 11 residues pruned to eliminate duplicates Z: 32 24.696 1.928 0.791 0.704 0.903 0.645 CB 1.181 32 residues pruned to eliminate duplicates Z: 32 25.387 1.911 0.748 0.718 0.903 0.613 CB 1.241 33 residues pruned to eliminate duplicates Z: 6 6.437 1.622 0.758 0.266 1.000 0.600 CA 1.318 5 residues pruned to eliminate duplicates Z: 6 2.362 1.388 0.342 0.292 0.800 0.600 CB 0.895 5 residues pruned to eliminate duplicates Z: 6 6.014 1.475 0.538 0.468 1.000 0.800 O 1.225 6 residues pruned to eliminate duplicates Z: 20 13.189 1.871 0.402 0.370 0.895 0.421 CB 1.482 21 residues pruned to eliminate duplicates Z: 6 2.458 1.455 0.246 0.357 0.800 0.600 CA 0.884 6 residues pruned to eliminate duplicates Z: 14 13.072 1.925 0.501 0.358 0.923 0.538 CB 1.584 14 residues pruned to eliminate duplicates Z: 28 13.838 1.725 0.450 0.375 0.852 0.481 CB 1.428 28 residues pruned to eliminate duplicates Z: 37 21.660 1.852 0.396 0.597 0.889 0.667 CB 1.432 37 residues pruned to eliminate duplicates Z: 15 14.126 1.907 0.567 0.330 0.929 0.429 CB 1.639 15 residues pruned to eliminate duplicates Z: 18 12.568 1.782 0.553 0.347 0.882 0.412 CB 1.474 18 residues pruned to eliminate duplicates 6 1.932 1.694 0.607 0.159 0.400 0.200 O 1.204 ? Z: 10 6.562 1.824 0.174 0.373 0.889 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 8 6.906 1.829 0.326 0.440 0.857 0.857 CB 1.335 8 residues pruned to eliminate duplicates Z: 27 17.386 1.846 0.493 0.666 0.846 0.692 CB 1.254 27 residues pruned to eliminate duplicates Z: 14 8.558 1.811 0.390 0.462 0.846 0.462 CB 1.158 14 residues pruned to eliminate duplicates Z: 25 14.529 1.783 0.515 0.375 0.958 0.542 CB 1.309 25 residues pruned to eliminate duplicates Z: 24 21.060 1.888 0.549 0.690 0.913 0.826 CB 1.382 24 residues pruned to eliminate duplicates Z: 12 6.795 1.769 0.191 0.336 1.000 0.636 CB 1.164 12 residues pruned to eliminate duplicates Z: 23 18.411 1.833 0.310 0.656 1.000 0.773 CB 1.414 23 residues pruned to eliminate duplicates Z: 27 18.192 1.879 0.381 0.607 0.923 0.692 CB 1.346 27 residues pruned to eliminate duplicates Z: 37 22.332 1.846 0.469 0.524 0.944 0.583 CB 1.419 36 residues pruned to eliminate duplicates Z: 17 20.177 1.852 0.599 0.841 0.938 0.625 CB 1.355 17 residues pruned to eliminate duplicates Z: 15 19.204 1.870 0.563 0.890 0.929 0.857 CB 1.360 15 residues pruned to eliminate duplicates Z: 22 17.700 1.870 0.530 0.643 0.905 0.667 CB 1.305 22 residues pruned to eliminate duplicates Z: 14 12.239 1.797 0.696 0.714 0.769 0.692 CB 1.193 14 residues pruned to eliminate duplicates Z: 26 16.914 1.864 0.427 0.603 0.920 0.680 CB 1.253 26 residues pruned to eliminate duplicates Z: 35 23.975 1.889 0.530 0.584 0.912 0.647 CB 1.439 35 residues pruned to eliminate duplicates Z: 12 17.643 1.886 0.695 0.700 0.909 0.727 CB 1.526 12 residues pruned to eliminate duplicates Z: 26 21.671 1.883 0.674 0.635 0.920 0.720 CB 1.316 26 residues pruned to eliminate duplicates Z: 26 19.232 1.877 0.477 0.622 0.920 0.680 CB 1.345 26 residues pruned to eliminate duplicates Z: 37 22.098 1.847 0.457 0.565 0.917 0.639 CB 1.402 37 residues pruned to eliminate duplicates Z: 27 19.786 1.868 0.657 0.638 0.923 0.731 CB 1.193 27 residues pruned to eliminate duplicates Z: 36 24.910 1.888 0.571 0.577 0.943 0.571 CB 1.398 36 residues pruned to eliminate duplicates Z: 25 19.225 1.769 0.734 0.650 0.917 0.625 CB 1.214 25 residues pruned to eliminate duplicates Z: 40 22.326 1.869 0.587 0.527 0.923 0.590 CB 1.272 43 residues pruned to eliminate duplicates Z: 9 9.265 1.526 0.667 0.603 1.000 0.750 CB 1.167 Z: 6 10.348 1.911 0.607 0.779 1.000 0.800 CB 1.178 15 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 69 B: 4 C: 50 CC for partial structure against native data = 38.40 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.479, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.557, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.808 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.15 - 4.03 - 3.50 - 3.17 - 2.93 - 2.75 - 2.61 - 2.49 - 2.39 - 2.31 0.695 0.770 0.724 0.676 0.656 0.563 0.515 0.506 0.482 0.460 0.767 0.887 0.843 0.819 0.804 0.694 0.615 0.610 0.571 0.543 N 892 892 885 892 895 913 874 914 908 831 Estimated mean FOM = 0.605 Pseudo-free CC = 63.39 % Best trace (cycle 3 with CC 38.52%) was saved as ./2osd-2.3-parrot-noncs/2osd-2.3-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.0 - FFTs and peak-searches 4.4 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 131.2 - Tripeptide search 1612.3 - Chain tracing 0.0 - NCS analysis 2.5 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:55:47 Total time: 1751.73 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 29.32 Used memory is bytes: 8382592