null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:41:14 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: ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.ins Phases from ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.phi Native data from ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.hkl Listing output to ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.lst Phases output to ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.phs Poly-Ala trace output to ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 61 2 2 Allowed origin shift code: 10 8161 Reflections read from file ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.phi 8161 Reflections read from file ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.hkl 8161 Unique data, highest resolution = 2.410 Angstroms Anisotropic scaling: intensities multiplied by 0.000591h^2 +0.000591k^2 -0.000197l^2 +0.000000kl +0.000000hl +0.000591hk 36 Reflections with d > 2.610 and 0 in range 2.610 > d > 2.410 added Density sharpening factor set to 0.13 Fourier grid = 128 x 128 x 14 0.000 <= z <= 0.083 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.755 = 0.300, Contrast = 0.668, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.775, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.814, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.784 for dens.mod. cycle 5 = 0.300, Contrast = 0.839, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.843, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.844, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.845, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.844, Connect. = 0.792 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 220 unique residues taking solvent into account 117 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.739 1.892 0.449 0.598 1.000 0.700 CB 1.338 B: 26 20.758 1.847 0.906 0.456 0.880 0.600 CB 1.402 C: 13 11.182 1.905 0.486 0.533 0.833 0.417 CB 1.325 13 residues pruned to eliminate duplicates D: 9 11.368 1.794 0.785 0.603 0.750 0.625 CB 1.518 E: 17 12.412 1.782 0.681 0.474 0.938 0.500 CB 1.134 F: 21 24.059 1.874 0.894 0.677 0.950 0.650 CB 1.355 G: 26 20.645 1.886 0.730 0.631 0.880 0.720 CB 1.272 26 residues pruned to eliminate duplicates H: 10 8.943 1.667 0.859 0.505 0.778 0.667 CA 1.231 10 residues pruned to eliminate duplicates I: 10 15.988 1.797 0.595 0.907 0.889 0.778 CB 1.487 10 residues pruned to eliminate duplicates J: 18 11.747 1.830 0.668 0.417 0.706 0.353 CB 1.442 18 residues pruned to eliminate duplicates K: 18 17.004 1.893 0.705 0.490 0.941 0.824 CB 1.372 18 residues pruned to eliminate duplicates L: 11 11.723 1.750 0.958 0.482 0.800 0.600 CB 1.377 M: 11 6.862 1.752 0.786 0.417 0.800 0.500 CB 0.946 N: 10 15.577 1.837 0.793 0.881 1.000 1.000 CB 1.141 11 residues pruned to eliminate duplicates O: 22 9.351 1.709 0.254 0.353 0.857 0.524 CB 1.303 18 residues pruned to eliminate duplicates P: 9 9.618 1.796 0.421 0.764 0.875 0.625 CB 1.205 9 residues pruned to eliminate duplicates Q: 22 17.034 1.854 0.687 0.573 0.857 0.476 CB 1.292 22 residues pruned to eliminate duplicates R: 11 8.693 1.829 0.467 0.408 0.800 0.500 CB 1.411 11 residues pruned to eliminate duplicates S: 12 10.784 1.692 0.528 0.810 1.000 0.727 CB 0.960 11 residues pruned to eliminate duplicates T: 13 10.061 1.720 0.769 0.491 0.667 0.500 CB 1.444 U: 7 6.783 1.944 0.507 0.441 0.833 0.667 CB 1.204 7 residues pruned to eliminate duplicates V: 11 10.779 1.598 0.670 0.824 0.800 0.700 N 1.206 W: 25 20.419 1.773 0.968 0.586 0.917 0.792 CB 1.200 25 residues pruned to eliminate duplicates X: 9 13.835 1.836 0.549 0.838 1.000 0.875 CB 1.285 9 residues pruned to eliminate duplicates Y: 10 14.773 1.835 0.749 0.859 0.889 0.778 CB 1.270 10 residues pruned to eliminate duplicates Z: 31 22.639 1.857 0.722 0.648 0.967 0.567 CB 1.165 22 residues pruned to eliminate duplicates Z: 10 14.255 1.779 0.652 0.895 1.000 0.889 CB 1.160 10 residues pruned to eliminate duplicates Z: 18 16.354 1.893 0.729 0.460 0.882 0.588 CB 1.431 18 residues pruned to eliminate duplicates Z: 12 15.039 1.638 0.774 0.885 0.909 0.727 CB 1.240 12 residues pruned to eliminate duplicates Z: 11 12.145 1.636 0.729 0.845 0.800 0.600 N 1.263 11 residues pruned to eliminate duplicates Z: 9 10.225 1.729 0.531 0.818 1.000 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 12 11.174 1.679 0.202 0.909 1.000 0.818 CB 1.184 11 residues pruned to eliminate duplicates Z: 17 10.597 1.811 0.166 0.406 1.000 0.312 CB 1.384 17 residues pruned to eliminate duplicates Z: 37 17.353 1.828 0.697 0.503 0.889 0.639 CB 1.046 38 residues pruned to eliminate duplicates Z: 12 14.664 1.742 0.753 0.822 0.909 0.545 CB 1.205 12 residues pruned to eliminate duplicates Z: 15 13.993 1.847 0.648 0.491 0.857 0.571 CB 1.447 15 residues pruned to eliminate duplicates Z: 11 5.045 1.537 0.410 0.324 0.800 0.600 CB 1.116 10 residues pruned to eliminate duplicates Z: 34 22.383 1.784 0.807 0.423 0.939 0.606 CB 1.393 37 residues pruned to eliminate duplicates Z: 10 20.936 1.764 1.042 0.905 1.000 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 9 10.949 1.806 0.512 0.741 0.875 0.875 CB 1.305 9 residues pruned to eliminate duplicates Z: 6 5.830 1.561 1.172 0.610 0.800 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 11 12.293 1.604 0.693 0.742 0.800 0.700 N 1.441 11 residues pruned to eliminate duplicates Z: 21 15.594 1.765 0.756 0.417 0.850 0.550 CB 1.443 18 residues pruned to eliminate duplicates Z: 17 17.992 1.741 0.694 0.844 1.000 0.688 CB 1.135 13 residues pruned to eliminate duplicates Z: 11 16.296 1.749 0.876 0.790 1.000 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 9 7.410 1.772 0.586 0.615 0.875 0.625 CB 0.956 10 residues pruned to eliminate duplicates Z: 10 9.923 1.754 0.968 0.719 0.778 0.444 CB 1.010 10 residues pruned to eliminate duplicates Z: 10 11.386 1.760 0.757 0.794 0.889 0.667 CB 1.068 10 residues pruned to eliminate duplicates Z: 7 6.011 1.841 -0.116 0.768 1.000 0.500 CB 1.189 Z: 17 15.868 1.662 0.667 0.928 0.938 0.688 CB 1.070 18 residues pruned to eliminate duplicates Z: 8 11.366 1.569 0.754 0.763 0.857 0.571 CB 1.442 8 residues pruned to eliminate duplicates Z: 16 6.296 1.701 0.432 0.357 0.667 0.400 CB 1.168 10 residues pruned to eliminate duplicates Z: 17 10.901 1.746 0.444 0.370 0.875 0.688 CB 1.420 17 residues pruned to eliminate duplicates Z: 16 19.416 1.710 0.850 0.895 1.000 0.800 CB 1.136 16 residues pruned to eliminate duplicates Z: 42 21.103 1.788 0.721 0.394 0.878 0.585 CB 1.365 45 residues pruned to eliminate duplicates Z: 9 8.664 1.637 0.348 0.598 0.875 0.875 CB 1.445 9 residues pruned to eliminate duplicates Z: 16 16.789 1.698 0.853 0.861 1.000 0.600 CB 1.012 16 residues pruned to eliminate duplicates Z: 12 11.724 1.700 0.659 0.825 0.909 0.727 CB 1.040 12 residues pruned to eliminate duplicates 6 1.401 1.599 -0.055 0.337 0.400 0.400 CB 1.238 ? Z: 16 16.432 1.723 0.675 0.911 1.000 0.800 CB 1.042 16 residues pruned to eliminate duplicates Z: 23 15.462 1.733 0.712 0.660 0.909 0.591 CB 1.054 23 residues pruned to eliminate duplicates Z: 41 24.134 1.850 0.719 0.538 0.900 0.700 CB 1.284 56 residues pruned to eliminate duplicates Z: 18 20.504 1.763 0.693 0.628 1.000 0.706 N 1.476 Z: 21 12.563 1.755 0.644 0.317 0.850 0.550 CB 1.402 21 residues pruned to eliminate duplicates Z: 9 5.013 1.586 0.522 0.539 0.750 0.375 CB 0.942 Z: 6 4.303 1.607 0.902 0.500 1.000 1.000 CB 0.629 6 residues pruned to eliminate duplicates Z: 15 8.267 1.564 0.760 0.258 0.786 0.500 CB 1.348 Z: 10 13.363 1.761 0.676 0.643 0.889 0.778 N 1.485 10 residues pruned to eliminate duplicates Z: 14 7.888 1.637 0.678 0.392 0.769 0.538 CB 1.161 14 residues pruned to eliminate duplicates Z: 15 9.251 1.713 0.791 0.555 1.000 0.714 CB 0.764 15 residues pruned to eliminate duplicates Z: 6 7.979 1.681 0.536 0.684 1.000 1.000 CB 1.168 6 residues pruned to eliminate duplicates Z: 17 18.112 1.697 0.507 0.910 1.000 0.875 CB 1.256 17 residues pruned to eliminate duplicates Z: 19 21.094 1.630 0.780 0.886 1.000 0.611 CB 1.237 19 residues pruned to eliminate duplicates Z: 9 13.433 1.702 0.541 0.821 1.000 0.625 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 4.775 1.471 0.413 0.471 0.714 0.429 CB 1.252 Z: 13 13.847 1.689 0.595 0.717 1.000 0.583 CB 1.219 13 residues pruned to eliminate duplicates Z: 10 5.704 1.737 0.722 0.286 0.667 0.333 CB 1.214 10 residues pruned to eliminate duplicates Z: 16 10.825 1.785 0.458 0.451 0.867 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 14 10.584 1.766 0.762 0.470 1.000 0.615 CB 0.973 14 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 96 B: 18 CC for partial structure against native data = 40.90 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.822, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.856, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.864, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.863, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.867, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.864, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 457 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 111 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 29 17.262 1.836 0.597 0.444 0.893 0.571 CB 1.321 B: 44 24.993 1.941 0.614 0.534 0.953 0.651 CB 1.234 29 residues pruned to eliminate duplicates C: 12 6.301 1.747 0.403 0.345 0.636 0.455 N 1.443 D: 23 14.896 1.769 0.591 0.455 0.909 0.591 CB 1.300 E: 27 22.993 1.954 0.634 0.633 0.885 0.808 CB 1.409 F: 9 4.158 1.857 0.031 0.350 0.750 0.375 CB 1.204 G: 10 14.267 1.984 0.451 0.769 1.000 0.778 CB 1.302 10 residues pruned to eliminate duplicates H: 9 11.831 1.782 1.140 0.623 0.750 0.750 CB 1.302 9 residues pruned to eliminate duplicates I: 18 24.573 2.030 0.864 0.639 0.882 0.882 CB 1.568 18 residues pruned to eliminate duplicates J: 10 13.383 1.790 0.496 0.891 1.000 0.889 CB 1.198 10 residues pruned to eliminate duplicates K: 27 23.883 1.915 0.790 0.568 0.885 0.654 CB 1.446 28 residues pruned to eliminate duplicates L: 46 26.644 1.954 0.850 0.550 0.889 0.578 CB 1.177 25 residues pruned to eliminate duplicates M: 26 28.105 1.969 0.815 0.679 0.920 0.840 CB 1.450 26 residues pruned to eliminate duplicates N: 18 25.235 2.007 0.767 0.657 1.000 0.765 CB 1.491 18 residues pruned to eliminate duplicates O: 51 29.996 1.942 0.725 0.552 0.920 0.620 CB 1.308 51 residues pruned to eliminate duplicates P: 19 22.432 1.952 0.815 0.558 1.000 0.667 CB 1.410 19 residues pruned to eliminate duplicates Q: 19 15.375 1.928 0.505 0.548 0.833 0.611 CB 1.430 23 residues pruned to eliminate duplicates R: 16 17.027 1.765 0.635 0.882 0.933 0.800 CB 1.181 12 residues pruned to eliminate duplicates S: 10 13.142 1.744 0.409 0.840 1.000 0.889 CB 1.330 10 residues pruned to eliminate duplicates T: 41 20.047 1.931 0.431 0.465 0.925 0.575 CB 1.286 41 residues pruned to eliminate duplicates U: 16 16.960 1.790 0.499 0.911 0.933 0.667 CB 1.239 16 residues pruned to eliminate duplicates V: 42 31.112 1.894 0.840 0.571 0.951 0.756 CB 1.369 40 residues pruned to eliminate duplicates W: 10 19.533 1.902 0.763 0.903 1.000 0.778 CB 1.384 12 residues pruned to eliminate duplicates X: 9 9.259 1.865 0.653 0.599 0.750 0.625 CB 1.289 9 residues pruned to eliminate duplicates Y: 12 12.141 1.759 0.608 0.800 0.727 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 10 13.597 1.847 0.439 0.701 1.000 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 8 7.505 1.756 0.711 0.343 0.857 0.714 N 1.307 8 residues pruned to eliminate duplicates Z: 31 25.043 1.928 0.722 0.711 0.933 0.733 CB 1.218 31 residues pruned to eliminate duplicates Z: 21 17.846 1.791 0.537 0.591 1.000 0.850 CB 1.329 20 residues pruned to eliminate duplicates Z: 20 16.538 1.776 0.488 0.588 1.000 0.737 CB 1.320 20 residues pruned to eliminate duplicates Z: 11 14.749 1.856 0.724 0.882 0.900 0.700 CB 1.172 11 residues pruned to eliminate duplicates Z: 21 14.028 1.813 0.632 0.544 0.800 0.600 CB 1.269 21 residues pruned to eliminate duplicates Z: 18 16.370 1.673 0.274 0.917 1.000 0.824 CB 1.314 18 residues pruned to eliminate duplicates Z: 13 10.892 1.880 0.654 0.484 0.750 0.667 CB 1.370 Z: 14 16.571 1.645 0.563 0.912 1.000 0.923 CB 1.266 14 residues pruned to eliminate duplicates Z: 11 10.810 1.885 0.407 0.773 0.700 0.600 CB 1.446 11 residues pruned to eliminate duplicates Z: 19 16.348 1.870 0.558 0.515 0.944 0.722 CB 1.380 19 residues pruned to eliminate duplicates Z: 48 23.118 1.915 0.646 0.550 0.872 0.617 CB 1.168 48 residues pruned to eliminate duplicates Z: 20 12.197 1.824 0.333 0.428 0.895 0.474 CB 1.385 20 residues pruned to eliminate duplicates Z: 10 11.273 1.744 0.448 0.838 1.000 0.667 CB 1.112 10 residues pruned to eliminate duplicates Z: 12 18.809 1.830 0.716 0.927 1.000 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 36 21.219 1.834 0.547 0.515 0.886 0.543 CB 1.406 36 residues pruned to eliminate duplicates Z: 17 17.156 1.965 0.735 0.519 0.812 0.562 CB 1.519 17 residues pruned to eliminate duplicates Z: 12 17.651 1.728 0.876 0.870 1.000 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 46 22.159 1.960 0.676 0.524 0.844 0.556 CB 1.163 46 residues pruned to eliminate duplicates Z: 13 15.255 1.740 0.497 0.912 1.000 0.833 CB 1.197 11 residues pruned to eliminate duplicates Z: 10 11.941 1.819 0.676 0.729 0.778 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 11 14.988 1.780 0.529 0.893 1.000 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 14 15.860 1.744 0.738 0.703 0.923 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 11 14.153 1.793 0.698 0.811 1.000 0.700 CB 1.121 11 residues pruned to eliminate duplicates Z: 16 17.923 1.868 0.517 0.694 1.000 0.667 CB 1.368 17 residues pruned to eliminate duplicates Z: 7 9.811 1.914 0.868 0.792 1.000 0.667 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 2.845 1.834 -0.207 0.855 1.000 0.800 CB 0.646 Z: 26 19.279 1.903 0.676 0.553 0.960 0.640 CB 1.195 26 residues pruned to eliminate duplicates Z: 11 5.132 1.701 0.419 0.356 0.700 0.400 CB 1.123 11 residues pruned to eliminate duplicates Z: 17 18.266 1.723 0.788 0.828 1.000 0.562 CB 1.116 17 residues pruned to eliminate duplicates Z: 11 11.584 1.841 0.392 0.621 0.900 0.700 CB 1.416 11 residues pruned to eliminate duplicates Z: 21 10.679 1.769 0.194 0.433 0.950 0.550 CB 1.276 21 residues pruned to eliminate duplicates Z: 16 15.435 1.998 0.644 0.590 0.867 0.733 CB 1.284 16 residues pruned to eliminate duplicates Z: 20 9.026 1.811 0.418 0.391 0.737 0.579 CB 1.227 20 residues pruned to eliminate duplicates Z: 16 14.362 1.845 0.783 0.488 0.800 0.600 N 1.425 16 residues pruned to eliminate duplicates Z: 12 13.928 1.741 0.642 0.822 1.000 0.636 CB 1.111 12 residues pruned to eliminate duplicates Z: 9 17.967 1.887 1.099 0.784 0.875 0.875 CA 1.428 9 residues pruned to eliminate duplicates Z: 21 15.484 1.811 0.428 0.539 0.950 0.650 CB 1.356 21 residues pruned to eliminate duplicates Z: 10 10.681 1.813 0.639 0.502 0.778 0.667 N 1.537 10 residues pruned to eliminate duplicates Z: 16 13.846 1.870 0.673 0.613 0.933 0.533 CB 1.101 16 residues pruned to eliminate duplicates Z: 17 24.678 1.990 0.932 0.595 0.938 0.812 CB 1.563 17 residues pruned to eliminate duplicates Z: 19 19.263 1.713 0.571 0.884 1.000 0.833 CB 1.219 18 residues pruned to eliminate duplicates Z: 12 9.919 1.531 0.500 0.600 1.000 0.727 CB 1.184 9 residues pruned to eliminate duplicates Z: 23 16.016 1.896 0.787 0.492 0.909 0.500 CB 1.117 23 residues pruned to eliminate duplicates Z: 17 20.577 1.725 0.746 0.903 1.000 0.562 CB 1.217 17 residues pruned to eliminate duplicates Z: 17 13.721 1.712 0.640 0.823 0.875 0.438 CB 1.055 17 residues pruned to eliminate duplicates Z: 45 24.288 1.939 0.618 0.595 0.886 0.659 CB 1.202 45 residues pruned to eliminate duplicates Z: 9 10.199 1.569 0.459 0.769 1.000 1.000 CA 1.241 9 residues pruned to eliminate duplicates Z: 26 15.727 1.888 0.566 0.369 0.880 0.560 CB 1.391 26 residues pruned to eliminate duplicates Z: 19 17.380 1.681 0.653 0.788 1.000 0.611 CB 1.144 19 residues pruned to eliminate duplicates Z: 17 20.362 1.707 0.811 0.861 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 9 3.659 1.687 0.124 0.345 0.625 0.375 CB 1.292 9 residues pruned to eliminate duplicates Z: 34 21.992 1.915 0.635 0.605 0.848 0.667 CB 1.303 34 residues pruned to eliminate duplicates 7 1.019 1.319 -0.230 0.311 0.667 0.333 CB 0.757 ? Z: 20 14.380 1.910 0.532 0.455 0.842 0.632 CB 1.401 20 residues pruned to eliminate duplicates Z: 11 15.694 1.718 0.850 0.894 0.900 0.800 CB 1.245 11 residues pruned to eliminate duplicates Z: 16 13.006 1.847 0.509 0.474 0.867 0.533 CB 1.428 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 75 35.640 1.935 0.738 0.546 0.946 0.581 CB 1.245 75 residues pruned to eliminate duplicates Z: 13 14.025 1.831 0.480 0.758 0.917 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 48 25.123 1.918 0.583 0.563 0.936 0.617 CB 1.213 48 residues pruned to eliminate duplicates Z: 15 13.586 1.906 0.616 0.672 0.857 0.786 CB 1.173 15 residues pruned to eliminate duplicates Z: 47 29.268 1.957 0.822 0.514 0.935 0.630 CB 1.277 49 residues pruned to eliminate duplicates Z: 11 17.961 1.863 0.757 0.888 1.000 0.800 CB 1.250 10 residues pruned to eliminate duplicates Z: 12 18.011 1.772 0.798 0.909 1.000 0.818 CB 1.210 12 residues pruned to eliminate duplicates Z: 11 16.427 1.858 0.612 0.867 0.900 0.800 CB 1.410 11 residues pruned to eliminate duplicates Z: 14 18.060 1.781 0.756 0.743 0.923 0.769 CB 1.396 14 residues pruned to eliminate duplicates Z: 43 28.959 1.959 0.729 0.641 0.952 0.786 CB 1.214 43 residues pruned to eliminate duplicates Z: 45 30.070 1.980 0.715 0.581 0.955 0.750 CB 1.294 45 residues pruned to eliminate duplicates Z: 20 20.890 1.962 0.867 0.710 0.895 0.632 CB 1.208 21 residues pruned to eliminate duplicates Z: 7 2.813 1.554 0.446 0.343 0.833 0.333 CB 0.728 7 residues pruned to eliminate duplicates Z: 44 24.454 1.964 0.685 0.558 0.860 0.651 CB 1.238 44 residues pruned to eliminate duplicates Z: 6 5.844 1.520 1.263 0.344 0.800 0.400 CA 1.125 6 residues pruned to eliminate duplicates Z: 18 13.106 1.900 0.905 0.407 0.882 0.471 CB 1.097 18 residues pruned to eliminate duplicates Z: 14 10.378 1.910 0.886 0.438 0.846 0.538 CB 1.006 14 residues pruned to eliminate duplicates Z: 18 9.709 1.881 0.717 0.435 0.765 0.471 CB 1.020 18 residues pruned to eliminate duplicates Z: 11 11.481 1.978 0.711 0.357 1.000 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 30 15.896 1.865 0.646 0.403 0.897 0.586 CB 1.187 30 residues pruned to eliminate duplicates Z: 65 29.549 1.932 0.681 0.531 0.891 0.641 CB 1.238 65 residues pruned to eliminate duplicates Z: 63 28.662 1.929 0.667 0.520 0.903 0.677 CB 1.230 63 residues pruned to eliminate duplicates Z: 84 31.288 1.907 0.716 0.509 0.880 0.651 CB 1.183 84 residues pruned to eliminate duplicates Z: 40 19.637 1.944 0.583 0.421 0.872 0.590 CB 1.273 40 residues pruned to eliminate duplicates Z: 32 18.649 1.923 0.684 0.479 0.871 0.613 CB 1.213 32 residues pruned to eliminate duplicates Z: 19 21.756 1.963 0.709 0.681 0.944 0.611 CB 1.370 19 residues pruned to eliminate duplicates Z: 18 18.313 1.925 0.635 0.619 0.941 0.647 CB 1.339 18 residues pruned to eliminate duplicates Z: 19 20.864 1.986 0.727 0.569 0.944 0.778 CB 1.420 19 residues pruned to eliminate duplicates Z: 19 20.822 1.960 0.755 0.620 0.889 0.722 CB 1.433 19 residues pruned to eliminate duplicates Z: 39 28.234 1.909 0.896 0.497 0.921 0.711 CB 1.377 39 residues pruned to eliminate duplicates Z: 36 26.467 1.996 0.805 0.487 0.914 0.657 CB 1.377 36 residues pruned to eliminate duplicates Z: 19 22.889 1.983 0.866 0.666 0.944 0.722 CB 1.324 19 residues pruned to eliminate duplicates Z: 37 23.012 1.944 0.888 0.493 0.861 0.694 CB 1.222 37 residues pruned to eliminate duplicates Z: 20 23.894 1.958 0.914 0.583 1.000 0.737 CB 1.350 20 residues pruned to eliminate duplicates Z: 19 26.685 1.983 0.964 0.664 1.000 0.833 CB 1.388 19 residues pruned to eliminate duplicates Z: 45 32.895 1.966 0.823 0.604 0.909 0.727 CB 1.378 45 residues pruned to eliminate duplicates Z: 19 25.157 2.025 0.906 0.655 0.944 0.667 CB 1.409 19 residues pruned to eliminate duplicates Z: 19 24.295 1.983 0.820 0.658 1.000 0.833 CB 1.370 19 residues pruned to eliminate duplicates Z: 19 24.498 2.001 0.757 0.677 1.000 0.722 CB 1.395 19 residues pruned to eliminate duplicates Z: 20 23.652 1.988 0.863 0.654 0.947 0.737 CB 1.340 20 residues pruned to eliminate duplicates Z: 19 25.216 1.991 0.712 0.710 1.000 0.889 CB 1.441 19 residues pruned to eliminate duplicates Z: 21 22.436 1.959 0.668 0.663 0.950 0.750 CB 1.389 21 residues pruned to eliminate duplicates Z: 38 25.661 1.949 0.783 0.566 0.919 0.730 CB 1.240 38 residues pruned to eliminate duplicates Z: 19 15.018 1.910 0.747 0.429 0.833 0.667 CB 1.370 19 residues pruned to eliminate duplicates Z: 32 23.921 1.919 0.568 0.628 0.935 0.677 CB 1.353 32 residues pruned to eliminate duplicates Z: 40 13.662 1.862 0.384 0.276 0.846 0.385 CB 1.293 62 residues pruned to eliminate duplicates Z: 14 10.029 1.799 0.569 0.532 0.769 0.692 CB 1.242 14 residues pruned to eliminate duplicates Z: 18 13.305 1.974 0.673 0.453 0.824 0.647 CB 1.246 18 residues pruned to eliminate duplicates Z: 31 18.530 1.848 0.511 0.487 0.900 0.633 CB 1.364 31 residues pruned to eliminate duplicates Z: 19 15.207 1.906 0.719 0.434 0.833 0.722 CB 1.406 19 residues pruned to eliminate duplicates Z: 26 14.132 1.831 0.651 0.422 0.800 0.640 CB 1.268 26 residues pruned to eliminate duplicates Z: 22 12.513 1.931 0.466 0.385 0.762 0.619 CB 1.431 22 residues pruned to eliminate duplicates Z: 19 14.457 1.962 0.712 0.420 0.889 0.667 CB 1.241 19 residues pruned to eliminate duplicates Z: 27 14.972 1.785 0.685 0.448 0.846 0.615 CB 1.217 27 residues pruned to eliminate duplicates Z: 18 17.333 2.016 0.703 0.486 0.882 0.765 CB 1.408 18 residues pruned to eliminate duplicates Z: 35 22.629 1.968 0.592 0.433 0.882 0.647 CB 1.504 35 residues pruned to eliminate duplicates Z: 16 17.211 2.050 0.722 0.459 0.933 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 28 23.072 1.953 0.692 0.598 0.889 0.741 CB 1.376 28 residues pruned to eliminate duplicates Z: 46 27.181 1.916 0.702 0.557 0.889 0.600 CB 1.323 46 residues pruned to eliminate duplicates Z: 32 25.307 1.923 0.605 0.679 0.935 0.710 CB 1.335 32 residues pruned to eliminate duplicates Z: 30 28.572 1.966 0.671 0.682 0.931 0.655 CB 1.467 30 residues pruned to eliminate duplicates Z: 30 28.899 1.972 0.704 0.699 0.966 0.793 CB 1.380 30 residues pruned to eliminate duplicates Z: 29 24.578 1.899 0.794 0.565 0.893 0.679 CB 1.434 29 residues pruned to eliminate duplicates Z: 38 23.941 1.862 0.724 0.553 0.919 0.703 CB 1.267 38 residues pruned to eliminate duplicates Z: 31 30.025 1.949 0.779 0.725 0.933 0.667 CB 1.384 31 residues pruned to eliminate duplicates Z: 28 27.783 1.946 0.928 0.623 0.889 0.593 CB 1.428 28 residues pruned to eliminate duplicates Z: 31 32.758 1.957 0.893 0.718 0.933 0.733 CB 1.420 31 residues pruned to eliminate duplicates Z: 37 28.878 1.898 0.813 0.589 0.944 0.694 CB 1.360 37 residues pruned to eliminate duplicates Z: 32 27.498 1.924 0.672 0.709 0.935 0.774 CB 1.357 32 residues pruned to eliminate duplicates Z: 34 25.131 1.870 0.594 0.660 0.970 0.697 CB 1.305 34 residues pruned to eliminate duplicates Z: 30 31.076 1.975 0.809 0.714 0.966 0.690 CB 1.378 31 residues pruned to eliminate duplicates Z: 18 20.183 1.704 0.762 0.889 1.000 0.824 CB 1.174 18 residues pruned to eliminate duplicates Z: 25 19.760 1.864 0.663 0.673 0.917 0.542 CB 1.210 25 residues pruned to eliminate duplicates Z: 19 17.081 1.918 0.493 0.577 0.944 0.667 CB 1.382 Z: 6 3.856 1.786 0.855 0.160 0.800 0.600 CA 0.985 6 residues pruned to eliminate duplicates Z: 20 17.071 1.887 0.547 0.469 1.000 0.684 CB 1.384 19 residues pruned to eliminate duplicates Z: 8 5.517 1.294 1.352 0.444 0.857 0.571 N 0.847 8 residues pruned to eliminate duplicates Z: 16 12.049 1.939 0.629 0.379 0.800 0.533 CB 1.400 16 residues pruned to eliminate duplicates Z: 22 19.732 1.803 0.813 0.579 1.000 0.762 CB 1.220 20 residues pruned to eliminate duplicates Z: 12 6.001 1.364 0.424 0.459 0.909 0.636 CB 1.069 12 residues pruned to eliminate duplicates Z: 21 17.843 1.840 0.592 0.510 1.000 0.700 CB 1.349 21 residues pruned to eliminate duplicates Z: 19 16.571 1.866 0.432 0.535 1.000 0.722 CB 1.412 19 residues pruned to eliminate duplicates Z: 29 15.781 1.804 0.473 0.489 0.929 0.750 CB 1.222 29 residues pruned to eliminate duplicates Z: 18 19.523 1.863 0.556 0.624 1.000 0.706 CB 1.453 18 residues pruned to eliminate duplicates Z: 19 18.746 1.863 0.525 0.610 1.000 0.778 CB 1.401 19 residues pruned to eliminate duplicates Z: 20 14.581 1.891 0.315 0.463 1.000 0.579 CB 1.397 20 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 4 B: 95 C: 20 CC for partial structure against native data = 42.78 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.815, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.848, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.853, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.856, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.855, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.854, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 456 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 108 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.752 1.661 0.508 0.344 0.786 0.500 CB 1.407 B: 18 12.281 1.928 0.666 0.564 0.824 0.706 CB 1.058 9 residues pruned to eliminate duplicates C: 20 23.239 1.986 0.862 0.604 0.947 0.737 CB 1.378 D: 19 16.789 1.917 0.527 0.596 0.944 0.722 CB 1.306 E: 18 17.803 1.918 0.649 0.604 0.882 0.588 CB 1.402 19 residues pruned to eliminate duplicates F: 25 17.003 1.927 0.597 0.466 0.792 0.583 CB 1.474 25 residues pruned to eliminate duplicates G: 9 13.927 1.870 0.537 0.842 0.875 0.875 CB 1.459 H: 14 12.977 1.957 0.299 0.548 0.923 0.615 CB 1.463 14 residues pruned to eliminate duplicates I: 19 20.448 2.022 0.776 0.543 0.889 0.778 CB 1.448 20 residues pruned to eliminate duplicates J: 17 21.921 1.724 0.729 0.885 1.000 0.688 CB 1.328 5 residues pruned to eliminate duplicates K: 21 24.428 1.865 1.064 0.680 0.900 0.650 CB 1.337 9 residues pruned to eliminate duplicates L: 9 12.761 1.857 0.653 0.762 1.000 0.750 CB 1.165 9 residues pruned to eliminate duplicates M: 9 15.848 1.883 0.755 0.873 0.875 0.875 CB 1.412 10 residues pruned to eliminate duplicates N: 28 14.409 1.780 0.717 0.460 0.815 0.556 CB 1.160 28 residues pruned to eliminate duplicates O: 22 20.169 1.955 0.851 0.407 1.000 0.667 CB 1.340 15 residues pruned to eliminate duplicates P: 11 11.633 1.917 0.962 0.426 0.800 0.700 CB 1.320 Q: 46 15.767 1.857 0.500 0.384 0.867 0.533 CB 1.102 45 residues pruned to eliminate duplicates R: 20 19.910 1.935 0.808 0.506 0.895 0.789 CB 1.450 20 residues pruned to eliminate duplicates S: 10 13.080 1.741 0.546 0.871 1.000 0.889 CB 1.182 10 residues pruned to eliminate duplicates T: 18 16.131 1.970 0.496 0.517 0.941 0.647 CB 1.387 19 residues pruned to eliminate duplicates U: 18 23.477 1.978 0.874 0.612 1.000 0.647 CB 1.381 18 residues pruned to eliminate duplicates V: 19 18.327 1.996 0.756 0.557 0.833 0.778 CB 1.399 19 residues pruned to eliminate duplicates W: 20 20.835 1.871 0.751 0.573 0.947 0.737 CB 1.435 20 residues pruned to eliminate duplicates X: 9 15.045 1.873 1.010 0.774 0.875 0.750 CB 1.267 9 residues pruned to eliminate duplicates Y: 14 16.697 1.582 1.037 0.855 0.923 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 43 24.159 1.929 0.674 0.489 0.952 0.571 CB 1.225 43 residues pruned to eliminate duplicates Z: 11 17.063 1.853 0.747 0.903 1.000 0.800 CB 1.188 Z: 11 15.189 1.847 0.786 0.919 1.000 0.800 CB 1.026 11 residues pruned to eliminate duplicates Z: 17 16.372 1.935 0.724 0.620 0.812 0.688 CB 1.348 17 residues pruned to eliminate duplicates Z: 18 19.725 2.007 0.832 0.551 0.882 0.765 CB 1.403 18 residues pruned to eliminate duplicates Z: 27 14.267 1.798 0.644 0.458 0.769 0.577 CB 1.284 20 residues pruned to eliminate duplicates Z: 20 17.104 1.896 0.419 0.588 1.000 0.684 CB 1.341 20 residues pruned to eliminate duplicates Z: 15 15.209 1.934 0.720 0.579 0.857 0.643 CB 1.321 15 residues pruned to eliminate duplicates Z: 11 9.436 1.853 0.311 0.787 0.800 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 29 23.065 1.899 0.660 0.604 0.893 0.821 CB 1.402 29 residues pruned to eliminate duplicates Z: 22 15.024 1.772 0.357 0.557 1.000 0.619 CB 1.290 22 residues pruned to eliminate duplicates Z: 9 17.633 1.930 0.621 0.910 1.000 0.875 CB 1.413 10 residues pruned to eliminate duplicates Z: 21 20.730 1.940 0.764 0.543 0.900 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 9 11.463 1.911 0.209 0.832 1.000 0.750 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 5.153 1.674 -0.022 0.492 1.000 0.400 N 1.418 Z: 10 17.115 1.913 0.791 0.919 1.000 1.000 CB 1.173 10 residues pruned to eliminate duplicates Z: 10 15.330 1.803 0.595 0.858 1.000 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 15.136 1.865 0.460 0.889 1.000 0.900 CB 1.265 11 residues pruned to eliminate duplicates Z: 17 13.200 1.913 0.319 0.456 0.938 0.500 CB 1.459 16 residues pruned to eliminate duplicates Z: 29 12.481 1.710 0.400 0.388 0.893 0.464 CB 1.243 19 residues pruned to eliminate duplicates Z: 6 6.071 1.565 0.951 0.488 0.800 0.800 CB 1.126 Z: 6 6.192 1.760 0.265 0.605 0.800 0.600 CB 1.407 6 residues pruned to eliminate duplicates Z: 16 17.430 1.699 0.689 0.851 1.000 0.733 CB 1.161 16 residues pruned to eliminate duplicates Z: 12 14.217 1.676 0.834 0.846 1.000 0.818 CB 1.037 12 residues pruned to eliminate duplicates Z: 14 9.975 1.729 0.876 0.467 0.769 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 10 7.368 1.807 0.356 0.843 1.000 0.889 CB 0.747 10 residues pruned to eliminate duplicates Z: 16 19.956 1.772 0.694 0.903 1.000 0.800 CB 1.224 16 residues pruned to eliminate duplicates Z: 13 15.745 1.877 0.466 0.820 1.000 0.583 CB 1.252 11 residues pruned to eliminate duplicates Z: 15 10.849 1.946 0.573 0.456 0.857 0.571 CB 1.155 15 residues pruned to eliminate duplicates Z: 18 13.038 1.745 0.591 0.498 0.882 0.647 CB 1.293 18 residues pruned to eliminate duplicates Z: 23 18.039 1.906 0.820 0.448 0.909 0.591 CB 1.286 23 residues pruned to eliminate duplicates Z: 23 15.862 1.804 0.517 0.523 0.955 0.773 CB 1.265 23 residues pruned to eliminate duplicates Z: 16 22.965 1.842 0.626 0.922 1.000 0.933 CB 1.392 16 residues pruned to eliminate duplicates Z: 8 5.630 1.593 0.422 0.460 0.857 0.286 CB 1.141 8 residues pruned to eliminate duplicates 6 0.224 1.812 -0.329 0.499 1.000 0.800 CB 0.082 ? Z: 10 8.758 1.857 0.374 0.807 0.778 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 9 9.904 1.673 0.455 0.675 1.000 0.750 CB 1.224 9 residues pruned to eliminate duplicates Z: 16 17.396 1.802 0.309 0.919 1.000 0.933 CB 1.341 16 residues pruned to eliminate duplicates Z: 12 16.210 1.892 0.620 0.827 1.000 0.727 CB 1.201 12 residues pruned to eliminate duplicates Z: 23 23.112 1.934 0.775 0.616 0.909 0.727 CB 1.414 23 residues pruned to eliminate duplicates Z: 11 15.536 1.857 0.657 0.924 1.000 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 26 8.228 1.751 0.429 0.310 0.840 0.440 CB 0.967 26 residues pruned to eliminate duplicates Z: 13 13.626 1.763 0.429 0.865 0.917 0.833 CB 1.247 13 residues pruned to eliminate duplicates Z: 18 13.325 1.870 0.281 0.568 1.000 0.529 CB 1.263 18 residues pruned to eliminate duplicates Z: 15 19.263 1.763 0.741 0.890 1.000 0.429 CB 1.207 15 residues pruned to eliminate duplicates Z: 10 14.361 1.919 0.758 0.891 1.000 0.778 CB 1.020 10 residues pruned to eliminate duplicates Z: 25 14.345 1.867 0.589 0.375 0.875 0.458 CB 1.288 25 residues pruned to eliminate duplicates Z: 64 27.219 1.911 0.629 0.562 0.889 0.651 CB 1.167 64 residues pruned to eliminate duplicates Z: 21 10.903 1.700 0.586 0.464 0.850 0.500 CB 1.103 21 residues pruned to eliminate duplicates Z: 8 3.197 1.721 0.369 0.724 1.000 0.714 CB 0.419 Z: 10 16.741 1.855 0.655 0.878 1.000 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 7 3.493 1.592 0.009 0.535 0.833 0.500 CB 1.029 Z: 13 5.428 1.824 0.377 0.383 0.750 0.333 CB 0.942 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 3.232 1.678 0.632 0.267 0.778 0.222 CB 0.660 Z: 12 14.824 1.740 0.574 0.858 1.000 0.818 CB 1.201 12 residues pruned to eliminate duplicates Z: 11 14.610 1.922 0.707 0.732 0.900 0.800 CB 1.270 11 residues pruned to eliminate duplicates Z: 21 18.131 1.949 0.709 0.718 0.900 0.700 CB 1.110 21 residues pruned to eliminate duplicates Z: 10 13.740 1.844 0.650 0.686 0.889 0.444 CB 1.428 10 residues pruned to eliminate duplicates Z: 10 13.833 1.922 0.652 0.685 0.889 0.778 CB 1.378 10 residues pruned to eliminate duplicates Z: 15 15.150 1.878 0.765 0.617 0.929 0.714 CB 1.178 15 residues pruned to eliminate duplicates Z: 63 34.486 1.984 0.738 0.580 0.952 0.677 CB 1.236 62 residues pruned to eliminate duplicates Z: 13 13.055 1.783 0.608 0.729 0.833 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 22 16.798 1.907 0.677 0.647 0.952 0.714 CB 1.049 22 residues pruned to eliminate duplicates Z: 6 3.803 1.260 0.895 0.476 0.800 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 61 27.237 1.949 0.588 0.524 0.917 0.567 CB 1.210 61 residues pruned to eliminate duplicates Z: 32 18.319 1.941 0.426 0.543 0.968 0.581 CB 1.177 31 residues pruned to eliminate duplicates Z: 6 4.185 1.465 0.495 0.343 1.000 0.800 CA 1.013 6 residues pruned to eliminate duplicates Z: 43 24.731 1.960 0.669 0.512 0.905 0.619 CB 1.273 43 residues pruned to eliminate duplicates Z: 23 17.940 1.959 0.765 0.449 0.909 0.500 CB 1.282 23 residues pruned to eliminate duplicates Z: 64 24.394 1.919 0.614 0.477 0.889 0.587 CB 1.143 64 residues pruned to eliminate duplicates Z: 35 19.360 1.962 0.547 0.523 0.941 0.676 CB 1.136 35 residues pruned to eliminate duplicates Z: 44 27.716 1.945 0.790 0.544 0.884 0.744 CB 1.317 44 residues pruned to eliminate duplicates Z: 22 15.241 2.011 0.341 0.506 0.952 0.571 CB 1.288 22 residues pruned to eliminate duplicates Z: 51 24.024 1.933 0.538 0.495 0.920 0.580 CB 1.248 51 residues pruned to eliminate duplicates Z: 44 24.354 1.927 0.622 0.535 0.930 0.698 CB 1.235 44 residues pruned to eliminate duplicates Z: 35 22.193 1.964 0.662 0.482 0.971 0.618 CB 1.223 35 residues pruned to eliminate duplicates Z: 36 14.673 1.900 0.404 0.447 0.914 0.571 CB 1.074 36 residues pruned to eliminate duplicates Z: 44 24.227 1.950 0.656 0.468 0.884 0.628 CB 1.338 44 residues pruned to eliminate duplicates Z: 25 16.251 1.959 0.575 0.493 0.833 0.583 CB 1.299 25 residues pruned to eliminate duplicates Z: 44 24.491 1.963 0.718 0.563 0.930 0.512 CB 1.121 44 residues pruned to eliminate duplicates Z: 43 21.643 1.968 0.584 0.546 0.857 0.548 CB 1.195 43 residues pruned to eliminate duplicates Z: 17 8.554 1.809 0.648 0.462 0.750 0.562 CB 0.995 17 residues pruned to eliminate duplicates Z: 18 8.916 1.868 0.540 0.393 0.824 0.529 CB 1.022 18 residues pruned to eliminate duplicates Z: 43 20.537 1.899 0.539 0.485 0.952 0.595 CB 1.155 43 residues pruned to eliminate duplicates Z: 63 25.937 1.881 0.724 0.476 0.871 0.581 CB 1.195 63 residues pruned to eliminate duplicates Z: 47 23.312 1.959 0.595 0.464 0.913 0.674 CB 1.250 47 residues pruned to eliminate duplicates Z: 33 21.309 1.997 0.703 0.466 0.938 0.719 CB 1.223 33 residues pruned to eliminate duplicates Z: 73 33.371 1.969 0.696 0.483 0.944 0.667 CB 1.269 81 residues pruned to eliminate duplicates Z: 11 4.671 1.727 0.033 0.782 0.900 0.800 CB 0.718 11 residues pruned to eliminate duplicates Z: 22 14.586 1.828 0.489 0.529 0.810 0.429 CB 1.404 22 residues pruned to eliminate duplicates Z: 20 17.899 1.938 0.557 0.609 1.000 0.684 CB 1.227 20 residues pruned to eliminate duplicates Z: 17 18.397 1.972 0.582 0.648 0.938 0.812 CB 1.370 17 residues pruned to eliminate duplicates Z: 19 15.179 1.895 0.488 0.591 1.000 0.556 CB 1.163 19 residues pruned to eliminate duplicates Z: 20 21.448 1.916 0.703 0.631 0.947 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 20 17.966 1.891 0.691 0.604 0.895 0.684 CB 1.305 20 residues pruned to eliminate duplicates Z: 17 12.324 1.753 0.744 0.564 0.938 0.625 CB 1.010 17 residues pruned to eliminate duplicates Z: 19 23.482 1.957 0.861 0.663 0.944 0.833 CB 1.384 19 residues pruned to eliminate duplicates Z: 23 19.583 1.831 0.833 0.534 0.864 0.636 CB 1.393 23 residues pruned to eliminate duplicates Z: 19 25.099 1.974 0.895 0.670 1.000 0.778 CB 1.352 19 residues pruned to eliminate duplicates Z: 20 22.154 2.007 0.926 0.642 0.895 0.737 CB 1.287 20 residues pruned to eliminate duplicates Z: 20 24.243 1.952 1.145 0.620 0.895 0.789 CB 1.326 20 residues pruned to eliminate duplicates Z: 42 23.393 1.885 0.650 0.468 0.902 0.610 CB 1.345 42 residues pruned to eliminate duplicates Z: 51 32.832 1.924 0.648 0.597 0.960 0.680 CB 1.390 51 residues pruned to eliminate duplicates Z: 19 25.761 1.967 0.913 0.677 1.000 0.833 CB 1.371 19 residues pruned to eliminate duplicates Z: 23 20.742 1.863 0.796 0.582 1.000 0.773 CB 1.221 23 residues pruned to eliminate duplicates Z: 20 17.644 1.887 0.713 0.559 0.947 0.842 CB 1.248 20 residues pruned to eliminate duplicates Z: 39 30.221 1.965 0.899 0.572 0.921 0.711 CB 1.331 39 residues pruned to eliminate duplicates Z: 19 18.951 1.969 0.937 0.516 0.889 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 10 15.512 1.952 1.195 0.470 0.778 0.556 CB 1.600 10 residues pruned to eliminate duplicates Z: 30 21.888 1.888 0.636 0.553 0.862 0.552 CB 1.450 30 residues pruned to eliminate duplicates Z: 19 24.642 2.036 0.836 0.608 0.944 0.833 CB 1.485 19 residues pruned to eliminate duplicates Z: 33 28.201 1.899 0.678 0.684 0.969 0.781 CB 1.363 33 residues pruned to eliminate duplicates Z: 26 24.811 1.927 0.809 0.620 0.960 0.680 CB 1.324 26 residues pruned to eliminate duplicates Z: 30 27.582 1.902 0.782 0.619 0.897 0.759 CB 1.506 30 residues pruned to eliminate duplicates Z: 18 21.481 1.995 0.889 0.556 0.824 0.765 CB 1.590 18 residues pruned to eliminate duplicates Z: 20 24.600 1.965 0.847 0.604 1.000 0.842 CB 1.408 20 residues pruned to eliminate duplicates Z: 26 22.610 1.925 0.553 0.568 0.920 0.760 CB 1.539 26 residues pruned to eliminate duplicates Z: 24 24.727 1.966 0.726 0.633 0.913 0.739 CB 1.469 24 residues pruned to eliminate duplicates Z: 20 16.705 1.940 0.726 0.493 0.895 0.684 CB 1.288 20 residues pruned to eliminate duplicates Z: 17 18.253 2.053 0.814 0.548 0.812 0.688 CB 1.439 17 residues pruned to eliminate duplicates Z: 18 19.014 1.964 0.712 0.480 0.941 0.588 CB 1.487 18 residues pruned to eliminate duplicates Z: 18 18.815 2.031 0.782 0.479 0.882 0.706 CB 1.460 18 residues pruned to eliminate duplicates Z: 28 29.352 1.973 0.671 0.678 0.963 0.815 CB 1.510 28 residues pruned to eliminate duplicates Z: 33 28.686 1.910 0.627 0.677 0.969 0.781 CB 1.431 33 residues pruned to eliminate duplicates Z: 32 30.468 1.943 0.770 0.665 0.968 0.710 CB 1.411 32 residues pruned to eliminate duplicates Z: 32 31.072 1.928 0.849 0.698 0.935 0.774 CB 1.397 31 residues pruned to eliminate duplicates Z: 17 19.982 1.744 0.791 0.835 0.938 0.562 CB 1.278 17 residues pruned to eliminate duplicates Z: 16 18.851 1.781 0.633 0.867 1.000 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 31 31.299 1.987 0.683 0.724 0.967 0.733 CB 1.444 31 residues pruned to eliminate duplicates Z: 30 33.928 2.008 0.855 0.707 0.966 0.655 CB 1.451 31 residues pruned to eliminate duplicates Z: 16 20.599 1.816 0.704 0.896 1.000 0.933 CB 1.232 16 residues pruned to eliminate duplicates Z: 31 27.483 1.952 0.746 0.667 0.900 0.600 CB 1.402 31 residues pruned to eliminate duplicates Z: 31 32.688 1.971 0.906 0.719 0.933 0.733 CB 1.397 31 residues pruned to eliminate duplicates Z: 18 16.286 1.749 0.705 0.705 0.941 0.588 CB 1.168 18 residues pruned to eliminate duplicates Z: 34 28.572 1.875 0.742 0.670 0.970 0.697 CB 1.343 34 residues pruned to eliminate duplicates Z: 31 32.324 1.960 0.836 0.713 0.933 0.733 CB 1.449 31 residues pruned to eliminate duplicates Z: 32 31.452 1.924 0.965 0.721 0.903 0.742 CB 1.355 32 residues pruned to eliminate duplicates Z: 22 14.598 1.800 0.548 0.542 0.857 0.524 CB 1.280 22 residues pruned to eliminate duplicates Z: 22 18.795 1.772 0.629 0.622 1.000 0.762 CB 1.266 28 residues pruned to eliminate duplicates Z: 6 4.037 1.596 0.702 0.163 0.800 0.400 CA 1.254 6 residues pruned to eliminate duplicates Z: 18 18.642 1.940 0.496 0.596 1.000 0.765 CB 1.422 18 residues pruned to eliminate duplicates Z: 21 15.537 1.815 0.575 0.511 0.950 0.550 CB 1.265 21 residues pruned to eliminate duplicates Z: 22 17.004 1.842 0.497 0.541 0.952 0.762 CB 1.356 23 residues pruned to eliminate duplicates Z: 6 5.034 1.726 0.623 0.422 0.800 0.200 CB 1.090 6 residues pruned to eliminate duplicates Z: 21 14.022 1.823 0.435 0.490 0.900 0.650 CB 1.345 21 residues pruned to eliminate duplicates Z: 19 15.673 1.890 0.449 0.567 0.944 0.667 CB 1.339 19 residues pruned to eliminate duplicates Z: 20 16.195 1.886 0.519 0.525 0.895 0.684 CB 1.413 20 residues pruned to eliminate duplicates Z: 17 19.034 1.901 0.675 0.573 0.938 0.625 CB 1.484 17 residues pruned to eliminate duplicates Z: 22 18.257 1.841 0.642 0.551 0.952 0.714 CB 1.317 22 residues pruned to eliminate duplicates Z: 23 15.390 1.778 0.521 0.524 0.909 0.727 CB 1.303 20 residues pruned to eliminate duplicates 6 1.745 1.201 0.339 0.430 0.800 0.600 CB 0.652 ? 117 residues left after pruning, divided into chains as follows: A: 96 B: 21 CC for partial structure against native data = 42.37 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.803, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.821, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.838, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.840, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.845, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.844, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.844, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.841, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 462 peaks > 0.5 sigma used to seed fragment search Space for about 220 unique residues taking solvent into account 113 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 51 25.194 1.968 0.579 0.543 0.940 0.660 CB 1.169 B: 7 9.905 2.078 0.059 0.620 1.000 0.833 CB 1.639 7 residues pruned to eliminate duplicates C: 22 15.461 1.848 0.471 0.522 0.952 0.619 CB 1.274 D: 19 18.113 1.996 0.832 0.583 0.833 0.722 CB 1.293 E: 19 14.843 1.930 0.514 0.557 0.889 0.667 CB 1.273 19 residues pruned to eliminate duplicates F: 27 29.114 1.959 0.844 0.664 0.923 0.846 CB 1.471 19 residues pruned to eliminate duplicates G: 18 12.012 1.984 0.519 0.416 0.824 0.588 CB 1.282 18 residues pruned to eliminate duplicates H: 10 12.984 1.876 0.621 0.756 1.000 0.667 CB 1.134 10 residues pruned to eliminate duplicates I: 9 10.602 1.855 0.537 0.817 0.875 0.750 CB 1.141 9 residues pruned to eliminate duplicates J: 10 14.933 1.864 0.569 0.917 1.000 0.889 CB 1.202 10 residues pruned to eliminate duplicates K: 16 22.347 1.819 0.643 0.877 1.000 0.733 CB 1.403 12 residues pruned to eliminate duplicates L: 20 22.030 2.001 0.796 0.620 0.947 0.789 CB 1.326 20 residues pruned to eliminate duplicates M: 20 17.474 1.919 0.432 0.579 1.000 0.579 CB 1.352 22 residues pruned to eliminate duplicates N: 29 21.914 1.931 0.708 0.568 0.857 0.679 CB 1.372 29 residues pruned to eliminate duplicates O: 12 16.096 1.845 0.689 0.899 1.000 0.455 CB 1.113 P: 12 14.750 1.821 0.562 0.905 1.000 0.727 CB 1.113 12 residues pruned to eliminate duplicates Q: 24 16.259 1.943 0.556 0.437 0.957 0.565 CB 1.251 24 residues pruned to eliminate duplicates R: 19 22.480 1.950 0.779 0.687 1.000 0.833 CB 1.286 19 residues pruned to eliminate duplicates S: 7 2.061 1.621 -0.236 0.352 0.667 0.500 CB 1.196 7 residues pruned to eliminate duplicates T: 7 7.952 1.837 0.733 0.386 0.833 0.333 N 1.381 U: 10 8.751 1.820 0.763 0.550 0.889 0.556 CB 0.975 V: 20 18.483 1.918 0.968 0.613 0.895 0.684 CB 1.127 19 residues pruned to eliminate duplicates W: 8 15.576 2.003 1.043 0.562 0.857 0.714 CB 1.582 8 residues pruned to eliminate duplicates X: 20 19.607 1.953 0.795 0.590 0.947 0.632 CB 1.242 20 residues pruned to eliminate duplicates Y: 11 14.981 1.877 0.554 0.871 1.000 0.600 CB 1.184 12 residues pruned to eliminate duplicates Z: 15 22.234 1.800 0.712 0.936 1.000 0.857 CB 1.343 14 residues pruned to eliminate duplicates Z: 28 14.478 1.939 0.580 0.446 0.852 0.630 CB 1.129 28 residues pruned to eliminate duplicates Z: 34 18.844 1.986 0.617 0.480 0.879 0.636 CB 1.186 33 residues pruned to eliminate duplicates Z: 12 10.410 1.723 0.578 0.719 0.909 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 20 17.845 1.925 0.764 0.653 0.947 0.684 CB 1.104 20 residues pruned to eliminate duplicates Z: 20 15.085 1.842 0.681 0.495 0.789 0.632 CB 1.424 19 residues pruned to eliminate duplicates Z: 12 6.496 1.720 0.669 0.380 0.818 0.455 CB 0.947 Z: 16 19.538 1.786 0.378 0.929 1.000 0.933 CB 1.434 16 residues pruned to eliminate duplicates Z: 14 15.295 1.781 0.567 0.838 0.923 0.692 CB 1.231 14 residues pruned to eliminate duplicates Z: 15 17.019 1.737 0.664 0.847 0.929 0.786 CB 1.258 15 residues pruned to eliminate duplicates Z: 8 11.498 1.887 0.339 0.859 1.000 1.000 CB 1.266 8 residues pruned to eliminate duplicates Z: 22 16.146 1.953 0.562 0.461 0.952 0.619 CB 1.263 22 residues pruned to eliminate duplicates Z: 9 7.838 1.652 0.654 0.752 0.750 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 12 17.900 1.861 0.657 0.922 1.000 0.909 CB 1.231 12 residues pruned to eliminate duplicates Z: 7 5.878 1.729 0.047 0.470 1.000 0.667 N 1.367 7 residues pruned to eliminate duplicates Z: 43 18.533 1.858 0.491 0.495 0.857 0.643 CB 1.211 43 residues pruned to eliminate duplicates Z: 14 12.716 1.952 0.589 0.638 0.846 0.692 CB 1.181 14 residues pruned to eliminate duplicates Z: 6 15.225 1.938 0.837 0.765 1.000 0.600 CB 1.512 Z: 10 12.118 1.664 0.730 0.904 0.889 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 13 11.958 1.694 0.397 0.672 1.000 0.583 CB 1.244 13 residues pruned to eliminate duplicates Z: 26 18.930 1.827 0.513 0.565 0.960 0.760 CB 1.339 21 residues pruned to eliminate duplicates Z: 22 19.106 1.846 0.608 0.563 1.000 0.714 CB 1.322 21 residues pruned to eliminate duplicates Z: 11 18.425 1.844 0.808 0.904 1.000 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 43 18.749 1.938 0.506 0.495 0.857 0.500 CB 1.161 43 residues pruned to eliminate duplicates Z: 16 23.256 2.082 0.821 0.616 0.933 0.733 CB 1.521 16 residues pruned to eliminate duplicates Z: 22 12.757 1.799 0.344 0.411 0.952 0.571 CB 1.327 22 residues pruned to eliminate duplicates Z: 33 19.192 1.945 0.633 0.504 0.906 0.562 CB 1.174 33 residues pruned to eliminate duplicates Z: 9 6.520 1.849 -0.070 0.764 0.875 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 29 17.341 1.875 0.559 0.604 0.929 0.679 CB 1.093 29 residues pruned to eliminate duplicates Z: 22 13.914 1.787 0.294 0.514 1.000 0.571 CB 1.294 22 residues pruned to eliminate duplicates Z: 16 20.758 1.749 0.714 0.899 1.000 0.733 CB 1.278 16 residues pruned to eliminate duplicates Z: 13 16.944 1.818 0.559 0.922 1.000 0.917 CB 1.214 13 residues pruned to eliminate duplicates Z: 8 8.416 1.571 0.310 0.810 1.000 0.429 CB 1.180 Z: 13 16.032 1.794 0.594 0.728 0.917 0.750 CB 1.438 21 residues pruned to eliminate duplicates Z: 27 21.928 1.912 0.899 0.485 0.808 0.731 CB 1.489 27 residues pruned to eliminate duplicates Z: 7 7.218 1.747 0.256 0.695 0.833 0.667 CB 1.349 Z: 10 6.756 1.787 0.535 0.809 0.889 0.667 CB 0.705 10 residues pruned to eliminate duplicates Z: 8 5.629 1.881 0.624 0.503 0.714 0.714 CB 0.972 8 residues pruned to eliminate duplicates Z: 33 20.052 1.974 0.569 0.581 0.969 0.719 CB 1.094 33 residues pruned to eliminate duplicates Z: 12 5.940 1.740 0.403 0.297 0.818 0.364 CB 1.125 12 residues pruned to eliminate duplicates Z: 54 22.351 1.857 0.593 0.487 0.962 0.623 CB 1.093 54 residues pruned to eliminate duplicates Z: 17 20.256 1.672 0.815 0.869 1.000 0.750 CB 1.220 17 residues pruned to eliminate duplicates Z: 20 15.127 1.876 0.831 0.505 0.789 0.684 CB 1.273 20 residues pruned to eliminate duplicates Z: 7 4.182 1.652 0.065 0.611 0.833 0.833 CB 1.049 Z: 6 9.042 1.756 1.081 0.884 1.000 0.800 CB 0.799 Z: 21 14.807 1.900 0.840 0.689 0.900 0.650 CB 0.885 20 residues pruned to eliminate duplicates Z: 17 19.240 1.684 0.711 0.873 0.875 0.812 CB 1.389 17 residues pruned to eliminate duplicates Z: 15 11.942 1.779 0.642 0.590 0.857 0.571 CB 1.170 15 residues pruned to eliminate duplicates Z: 10 12.634 1.802 0.444 0.867 1.000 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 14 18.241 1.767 0.730 0.855 0.923 0.385 CB 1.323 14 residues pruned to eliminate duplicates Z: 12 14.171 1.978 0.620 0.534 0.909 0.545 CB 1.419 18 residues pruned to eliminate duplicates Z: 12 8.381 1.696 0.466 0.353 0.909 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 12 10.675 1.644 0.441 0.584 1.000 0.727 CB 1.254 12 residues pruned to eliminate duplicates Z: 11 17.088 1.899 0.718 0.883 1.000 0.900 CB 1.197 11 residues pruned to eliminate duplicates Z: 12 16.253 1.819 0.680 0.844 1.000 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 9 3.704 1.651 0.102 0.344 1.000 0.375 CB 0.853 Z: 32 26.090 1.902 0.676 0.672 0.935 0.774 CB 1.341 32 residues pruned to eliminate duplicates Z: 7 6.846 1.629 0.443 0.607 1.000 0.833 CB 1.074 7 residues pruned to eliminate duplicates Z: 10 8.050 1.726 0.432 0.535 0.778 0.667 N 1.349 9 residues pruned to eliminate duplicates Z: 9 11.926 1.754 0.448 0.836 1.000 0.875 CB 1.242 9 residues pruned to eliminate duplicates Z: 35 16.627 1.912 0.480 0.595 0.794 0.529 CB 1.159 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.578 1.790 0.654 0.556 0.833 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 32 24.458 1.954 0.610 0.628 0.968 0.645 CB 1.279 32 residues pruned to eliminate duplicates Z: 12 17.959 1.881 0.536 0.904 1.000 0.636 CB 1.335 12 residues pruned to eliminate duplicates Z: 12 17.206 1.884 0.752 0.841 1.000 0.727 CB 1.172 12 residues pruned to eliminate duplicates Z: 56 22.572 1.920 0.532 0.491 0.909 0.582 CB 1.149 56 residues pruned to eliminate duplicates Z: 45 25.448 1.978 0.662 0.584 0.886 0.636 CB 1.215 45 residues pruned to eliminate duplicates Z: 11 16.579 1.917 0.586 0.904 1.000 0.900 CB 1.228 12 residues pruned to eliminate duplicates Z: 12 15.730 1.877 0.546 0.892 1.000 0.545 CB 1.174 12 residues pruned to eliminate duplicates Z: 62 30.334 1.961 0.592 0.564 0.934 0.607 CB 1.251 62 residues pruned to eliminate duplicates Z: 35 21.107 1.950 0.574 0.597 0.882 0.559 CB 1.218 35 residues pruned to eliminate duplicates Z: 32 22.421 1.953 0.718 0.635 0.903 0.581 CB 1.172 31 residues pruned to eliminate duplicates Z: 6 5.940 1.409 1.150 0.428 1.000 0.600 N 0.945 6 residues pruned to eliminate duplicates Z: 30 16.760 1.920 0.629 0.483 0.897 0.483 CB 1.129 30 residues pruned to eliminate duplicates Z: 36 23.390 1.935 0.778 0.506 0.914 0.600 CB 1.249 36 residues pruned to eliminate duplicates Z: 32 19.647 1.893 0.740 0.480 0.903 0.613 CB 1.210 32 residues pruned to eliminate duplicates Z: 45 22.641 1.961 0.715 0.555 0.864 0.636 CB 1.114 45 residues pruned to eliminate duplicates Z: 46 19.762 1.947 0.581 0.477 0.889 0.600 CB 1.102 46 residues pruned to eliminate duplicates Z: 32 18.296 1.911 0.733 0.487 0.903 0.581 CB 1.113 32 residues pruned to eliminate duplicates Z: 23 18.875 1.917 0.845 0.599 0.909 0.591 CB 1.138 23 residues pruned to eliminate duplicates Z: 22 17.317 1.932 0.718 0.531 0.952 0.667 CB 1.159 22 residues pruned to eliminate duplicates Z: 19 19.783 1.957 0.808 0.664 1.000 0.667 CB 1.132 19 residues pruned to eliminate duplicates Z: 20 20.602 1.934 0.842 0.640 0.947 0.789 CB 1.229 20 residues pruned to eliminate duplicates Z: 63 33.449 1.978 0.877 0.564 0.919 0.629 CB 1.169 63 residues pruned to eliminate duplicates Z: 19 19.999 1.918 0.772 0.612 1.000 0.722 CB 1.248 19 residues pruned to eliminate duplicates Z: 18 23.062 1.974 0.851 0.643 1.000 0.882 CB 1.340 18 residues pruned to eliminate duplicates Z: 19 18.454 1.976 0.755 0.640 0.889 0.722 CB 1.237 19 residues pruned to eliminate duplicates Z: 64 27.487 1.925 0.737 0.512 0.889 0.603 CB 1.152 64 residues pruned to eliminate duplicates Z: 20 18.768 1.884 0.790 0.636 0.947 0.684 CB 1.186 20 residues pruned to eliminate duplicates Z: 19 20.056 1.951 0.825 0.649 0.944 0.667 CB 1.224 19 residues pruned to eliminate duplicates Z: 20 22.102 1.970 0.782 0.641 0.947 0.684 CB 1.336 20 residues pruned to eliminate duplicates Z: 17 22.726 1.938 0.918 0.639 0.938 0.750 CB 1.431 17 residues pruned to eliminate duplicates Z: 19 20.437 1.954 0.807 0.641 0.944 0.722 CB 1.266 19 residues pruned to eliminate duplicates Z: 18 17.481 1.927 0.657 0.595 0.882 0.647 CB 1.375 18 residues pruned to eliminate duplicates Z: 19 18.252 1.934 0.825 0.598 0.889 0.722 CB 1.249 19 residues pruned to eliminate duplicates Z: 21 19.314 1.921 0.760 0.649 0.850 0.550 CB 1.308 21 residues pruned to eliminate duplicates Z: 41 26.047 1.939 0.773 0.562 0.850 0.650 CB 1.328 41 residues pruned to eliminate duplicates Z: 32 23.444 1.949 0.807 0.594 0.903 0.710 CB 1.210 32 residues pruned to eliminate duplicates Z: 37 25.422 1.940 0.731 0.519 0.944 0.639 CB 1.310 37 residues pruned to eliminate duplicates Z: 27 16.660 1.802 0.788 0.417 0.808 0.577 CB 1.370 27 residues pruned to eliminate duplicates Z: 22 19.332 1.860 0.672 0.539 0.905 0.571 CB 1.444 22 residues pruned to eliminate duplicates Z: 28 20.810 1.890 0.570 0.571 0.889 0.630 CB 1.417 28 residues pruned to eliminate duplicates Z: 29 21.848 1.948 0.643 0.522 0.857 0.607 CB 1.473 29 residues pruned to eliminate duplicates Z: 48 32.108 1.935 0.703 0.610 0.894 0.681 CB 1.433 76 residues pruned to eliminate duplicates Z: 31 24.891 1.933 0.536 0.660 0.967 0.767 CB 1.365 31 residues pruned to eliminate duplicates Z: 19 20.728 2.020 0.831 0.552 0.889 0.611 CB 1.413 19 residues pruned to eliminate duplicates Z: 30 24.367 1.901 0.786 0.589 0.862 0.724 CB 1.420 30 residues pruned to eliminate duplicates Z: 23 18.646 1.890 0.757 0.499 0.864 0.682 CB 1.388 23 residues pruned to eliminate duplicates Z: 31 23.603 1.873 0.634 0.598 0.867 0.767 CB 1.479 31 residues pruned to eliminate duplicates Z: 28 28.608 1.943 0.715 0.673 0.963 0.778 CB 1.463 28 residues pruned to eliminate duplicates Z: 19 21.849 2.038 0.819 0.609 0.889 0.778 CB 1.409 19 residues pruned to eliminate duplicates Z: 30 19.720 1.873 0.532 0.492 0.931 0.483 CB 1.382 30 residues pruned to eliminate duplicates Z: 22 18.303 1.898 0.820 0.508 0.857 0.619 CB 1.339 22 residues pruned to eliminate duplicates Z: 36 22.879 1.908 0.649 0.495 0.857 0.600 CB 1.441 36 residues pruned to eliminate duplicates Z: 25 21.007 1.885 0.815 0.512 0.875 0.750 CB 1.416 25 residues pruned to eliminate duplicates Z: 31 31.886 1.969 0.771 0.716 0.967 0.767 CB 1.420 31 residues pruned to eliminate duplicates Z: 28 29.955 1.946 0.942 0.663 0.926 0.704 CB 1.416 28 residues pruned to eliminate duplicates Z: 33 28.308 1.898 0.836 0.650 0.938 0.500 CB 1.332 33 residues pruned to eliminate duplicates Z: 32 27.837 1.921 0.744 0.659 0.935 0.645 CB 1.376 32 residues pruned to eliminate duplicates Z: 33 32.331 1.908 0.831 0.708 0.969 0.719 CB 1.397 33 residues pruned to eliminate duplicates Z: 33 30.113 1.886 0.894 0.651 0.938 0.562 CB 1.381 33 residues pruned to eliminate duplicates Z: 14 19.830 1.845 0.739 0.868 0.923 0.846 CB 1.357 14 residues pruned to eliminate duplicates Z: 17 16.704 1.685 0.761 0.699 0.938 0.562 CB 1.252 17 residues pruned to eliminate duplicates Z: 33 29.993 1.890 0.835 0.702 0.969 0.719 CB 1.313 33 residues pruned to eliminate duplicates Z: 16 16.996 1.790 0.791 0.750 0.867 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 31 31.189 1.956 0.867 0.692 0.900 0.667 CB 1.453 31 residues pruned to eliminate duplicates Z: 6 5.474 1.611 0.285 0.548 0.800 0.600 O 1.411 6 residues pruned to eliminate duplicates Z: 32 27.314 1.921 0.739 0.623 0.935 0.548 CB 1.398 32 residues pruned to eliminate duplicates Z: 21 15.595 1.845 0.489 0.536 1.000 0.600 CB 1.225 Z: 7 2.605 1.468 0.502 0.238 0.833 0.500 CA 0.784 7 residues pruned to eliminate duplicates Z: 21 18.498 1.888 0.553 0.568 1.000 0.600 CB 1.320 21 residues pruned to eliminate duplicates Z: 6 3.079 1.429 0.864 0.279 0.800 0.400 N 0.829 6 residues pruned to eliminate duplicates Z: 20 15.646 1.870 0.448 0.567 0.947 0.474 CB 1.311 20 residues pruned to eliminate duplicates Z: 21 13.651 1.917 0.427 0.500 0.850 0.650 CB 1.313 21 residues pruned to eliminate duplicates Z: 23 15.781 1.807 0.481 0.505 0.955 0.682 CB 1.310 22 residues pruned to eliminate duplicates Z: 6 4.883 1.684 0.676 0.282 0.800 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 22 13.524 1.855 0.374 0.484 0.857 0.714 CB 1.372 22 residues pruned to eliminate duplicates Z: 22 19.122 1.838 0.511 0.607 1.000 0.762 CB 1.356 22 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 97 B: 21 CC for partial structure against native data = 43.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.583, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.679, Connect. = 0.773 for dens.mod. cycle 2 = 0.301, Contrast = 0.812, Connect. = 0.795 for dens.mod. cycle 3 = 0.301, Contrast = 0.832, Connect. = 0.796 for dens.mod. cycle 4 = 0.301, Contrast = 0.849, Connect. = 0.797 for dens.mod. cycle 5 = 0.301, Contrast = 0.852, Connect. = 0.797 for dens.mod. cycle 6 = 0.301, Contrast = 0.857, Connect. = 0.797 for dens.mod. cycle 7 = 0.301, Contrast = 0.857, Connect. = 0.797 for dens.mod. cycle 8 = 0.301, Contrast = 0.858, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.857, Connect. = 0.798 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.42 - 4.24 - 3.67 - 3.32 - 3.07 - 2.88 - 2.73 - 2.61 - 2.51 - 2.42 0.745 0.767 0.758 0.743 0.681 0.670 0.684 0.653 0.548 0.472 0.879 0.855 0.862 0.869 0.814 0.810 0.822 0.791 0.652 0.557 N 817 821 827 823 831 829 822 797 785 809 Estimated mean FOM = 0.673 Pseudo-free CC = 69.39 % Best trace (cycle 4 with CC 43.44%) was saved as ./2hti-2.4-parrot-hancs/2hti-2.4-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 0.9 - FFTs and peak-searches 3.1 - Sphere of influence 0.0 - Rest of density modification 0.0 - Alpha-helix search 104.1 - Tripeptide search 1729.7 - Chain tracing 0.0 - NCS analysis 2.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:12:03 Total time: 1840.91 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 30.82 Used memory is bytes: 25054600