null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:00:30 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: ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.ins Phases from ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.phi Native data from ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.hkl Listing output to ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.lst Phases output to ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.phs Poly-Ala trace output to ./1vk9-2.7-parrot-noncs/1vk9-2.7-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 62 2 2 Allowed origin shift code: 10 9660 Reflections read from file ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.phi 9660 Reflections read from file ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.hkl 9660 Unique data, highest resolution = 2.701 Angstroms Anisotropic scaling: intensities multiplied by 0.000119h^2 +0.000119k^2 -0.000541l^2 +0.000000kl +0.000000hl +0.000119hk 8 Reflections with d > 2.901 and 0 in range 2.901 > d > 2.701 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 13 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.767 = 0.274, Contrast = 0.271, Connect. = 0.614 for dens.mod. cycle 1 = 0.285, Contrast = 0.534, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.879, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 1.006, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 1.113, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 1.171, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 1.204, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 1.223, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 1.228, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 1.233, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 685 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 139 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.569 1.781 0.743 0.551 0.857 0.429 CA 1.563 B: 6 6.439 1.638 0.642 0.485 0.800 0.800 N 1.359 C: 24 21.553 1.950 0.704 0.579 0.870 0.609 CB 1.441 D: 9 5.410 1.801 0.443 0.361 0.875 0.500 CB 0.977 4 residues pruned to eliminate duplicates 6 1.194 1.766 0.115 0.296 0.600 0.400 CB 0.568 ? E: 8 3.044 1.757 0.317 0.356 0.857 0.714 CB 0.678 F: 10 9.244 1.785 0.552 0.450 0.778 0.556 N 1.505 G: 12 19.319 1.928 1.006 0.816 0.909 0.727 CB 1.258 12 residues pruned to eliminate duplicates H: 12 6.794 1.632 0.749 0.262 0.727 0.636 N 1.295 I: 8 3.656 1.865 0.419 0.382 0.571 0.286 CB 1.036 J: 22 22.948 1.864 0.897 0.664 0.857 0.619 CB 1.419 22 residues pruned to eliminate duplicates K: 13 16.622 1.784 0.838 0.870 0.917 0.833 CB 1.165 13 residues pruned to eliminate duplicates L: 13 18.996 1.896 0.509 0.830 1.000 0.750 CB 1.441 13 residues pruned to eliminate duplicates M: 7 3.117 1.729 0.641 0.451 0.667 0.333 CB 0.707 N: 10 10.652 1.728 0.815 0.504 0.778 0.667 CB 1.450 O: 43 29.580 1.911 0.864 0.609 0.905 0.690 CB 1.277 29 residues pruned to eliminate duplicates P: 6 2.271 1.389 0.461 0.422 0.800 0.400 CB 0.678 Q: 15 21.705 1.852 0.584 0.888 1.000 0.857 CB 1.424 15 residues pruned to eliminate duplicates R: 8 8.452 1.912 0.927 0.497 0.714 0.429 CB 1.218 8 residues pruned to eliminate duplicates S: 13 19.809 1.877 0.714 0.867 1.000 0.917 CB 1.300 13 residues pruned to eliminate duplicates T: 7 11.189 1.800 0.991 0.531 0.833 0.500 CB 1.483 7 residues pruned to eliminate duplicates U: 6 6.689 1.856 0.822 0.648 0.800 0.800 CB 0.964 V: 13 19.804 1.665 0.962 0.857 1.000 0.833 CB 1.290 9 residues pruned to eliminate duplicates W: 12 19.652 1.865 0.764 0.897 1.000 0.727 CB 1.289 16 residues pruned to eliminate duplicates X: 6 5.197 1.752 -0.051 0.806 1.000 0.600 CB 1.070 6 residues pruned to eliminate duplicates Y: 28 21.011 1.891 0.962 0.554 0.889 0.704 CB 1.164 28 residues pruned to eliminate duplicates 6 1.680 1.214 0.006 0.471 1.000 0.800 CB 0.634 ? Z: 11 6.203 1.628 0.656 0.326 0.900 0.400 CB 0.980 9 residues pruned to eliminate duplicates Z: 25 10.032 1.569 0.490 0.368 0.875 0.583 CB 1.153 Z: 15 9.332 1.774 0.865 0.266 0.786 0.214 CB 1.253 10 residues pruned to eliminate duplicates Z: 24 14.874 1.848 0.763 0.518 0.826 0.652 CB 1.132 24 residues pruned to eliminate duplicates Z: 24 20.335 1.890 0.916 0.614 0.870 0.739 CB 1.210 24 residues pruned to eliminate duplicates Z: 6 6.811 1.864 0.875 0.538 0.600 0.400 CB 1.400 Z: 8 5.296 1.632 0.621 0.365 0.857 0.571 CB 1.021 Z: 10 15.387 1.664 0.667 0.887 1.000 0.667 CB 1.332 Z: 6 5.735 1.748 0.461 0.419 0.800 0.400 CB 1.366 Z: 6 9.004 1.757 0.271 0.741 1.000 0.600 C 1.452 6 residues pruned to eliminate duplicates Z: 11 11.823 1.784 0.925 0.879 1.000 0.700 CB 0.789 11 residues pruned to eliminate duplicates Z: 11 4.790 1.537 0.452 0.319 0.900 0.600 CB 0.921 Z: 10 8.708 1.755 0.417 0.397 0.889 0.556 CB 1.465 11 residues pruned to eliminate duplicates Z: 17 13.446 1.872 0.636 0.552 0.875 0.625 CB 1.193 17 residues pruned to eliminate duplicates Z: 12 11.443 1.580 0.370 0.732 1.000 0.909 CB 1.293 Z: 7 4.785 1.579 0.751 0.389 1.000 0.667 CB 0.795 18 residues pruned to eliminate duplicates 6 1.767 1.708 0.565 0.100 0.600 0.200 CB 0.821 ? Z: 6 6.883 1.601 1.552 0.532 0.800 0.800 CB 0.913 Z: 10 10.709 1.625 0.474 0.831 0.889 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 13 16.300 1.736 0.744 0.770 0.833 0.750 O 1.469 13 residues pruned to eliminate duplicates Z: 15 16.004 1.717 1.057 0.822 0.929 0.786 CB 0.986 15 residues pruned to eliminate duplicates Z: 12 12.670 1.606 0.723 0.875 1.000 0.727 CB 1.004 10 residues pruned to eliminate duplicates Z: 11 10.817 1.579 0.779 0.883 1.000 0.300 CB 0.880 11 residues pruned to eliminate duplicates Z: 6 6.758 1.636 0.722 0.757 0.800 0.600 O 1.067 6 residues pruned to eliminate duplicates Z: 10 11.870 1.631 0.561 0.874 1.000 1.000 CB 1.131 10 residues pruned to eliminate duplicates Z: 6 4.338 1.760 0.305 0.487 0.800 0.600 CB 1.070 Z: 6 5.927 1.215 0.690 0.811 1.000 0.600 O 0.985 Z: 10 3.393 1.447 0.314 0.363 0.667 0.556 CB 1.033 Z: 11 10.806 1.620 0.649 0.724 0.900 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 6 3.723 1.670 -0.045 0.495 0.800 0.600 CB 1.311 6 residues pruned to eliminate duplicates Z: 29 20.366 1.853 0.971 0.562 0.893 0.679 CB 1.111 29 residues pruned to eliminate duplicates Z: 13 19.898 1.670 1.106 0.819 0.917 0.583 CB 1.350 13 residues pruned to eliminate duplicates Z: 9 4.056 1.788 0.122 0.764 1.000 0.625 CB 0.565 9 residues pruned to eliminate duplicates Z: 12 4.184 1.563 0.122 0.304 0.727 0.364 CB 1.230 12 residues pruned to eliminate duplicates Z: 14 12.458 1.604 0.535 0.867 0.923 0.769 CB 1.112 Z: 11 3.220 1.494 0.526 0.275 0.700 0.200 CB 0.824 11 residues pruned to eliminate duplicates Z: 13 20.698 1.825 0.828 0.855 0.917 0.833 O 1.442 13 residues pruned to eliminate duplicates Z: 12 17.349 1.901 0.587 0.908 1.000 0.909 CB 1.232 12 residues pruned to eliminate duplicates Z: 8 2.415 1.701 0.460 0.610 1.000 0.571 CB 0.331 8 residues pruned to eliminate duplicates Z: 10 7.339 1.527 0.428 0.554 0.889 0.667 CB 1.198 29 residues pruned to eliminate duplicates Z: 10 3.633 1.490 0.576 0.272 0.667 0.333 CB 1.002 Z: 11 9.821 1.731 0.587 0.614 0.800 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 9 4.987 1.690 0.432 0.692 0.875 0.875 CB 0.698 9 residues pruned to eliminate duplicates Z: 13 7.834 1.662 0.561 0.426 0.833 0.583 N 1.130 13 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 14 B: 39 C: 13 D: 12 E: 10 F: 20 G: 23 CC for partial structure against native data = 32.79 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.824, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 1.001, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 1.046, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 1.077, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 1.093, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 1.107, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 1.117, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 1.125, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 1.133, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 680 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 135 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.241 1.922 0.782 0.886 1.000 0.643 CB 1.252 B: 25 21.412 2.076 0.665 0.608 0.917 0.542 CB 1.245 15 residues pruned to eliminate duplicates C: 37 26.711 2.026 0.880 0.515 0.917 0.667 CB 1.256 25 residues pruned to eliminate duplicates D: 14 19.091 1.818 0.810 0.854 0.923 0.692 O 1.287 E: 24 23.331 2.025 0.827 0.603 0.957 0.652 CB 1.247 24 residues pruned to eliminate duplicates F: 26 17.932 1.975 0.670 0.477 0.840 0.640 CB 1.324 26 residues pruned to eliminate duplicates G: 14 20.797 1.844 0.909 0.856 0.846 0.692 O 1.428 15 residues pruned to eliminate duplicates H: 13 21.201 2.013 0.605 0.902 1.000 0.917 CB 1.352 13 residues pruned to eliminate duplicates I: 50 23.097 1.933 0.506 0.570 0.878 0.714 CB 1.207 30 residues pruned to eliminate duplicates J: 14 16.151 1.887 0.540 0.848 0.923 0.769 CB 1.238 14 residues pruned to eliminate duplicates K: 30 15.976 1.860 0.549 0.566 0.828 0.655 CB 1.167 30 residues pruned to eliminate duplicates 6 1.619 1.799 0.029 0.100 0.600 0.200 CB 1.087 ? L: 14 23.312 2.024 0.753 0.850 0.923 0.846 CB 1.462 14 residues pruned to eliminate duplicates M: 24 18.376 2.007 0.789 0.617 0.870 0.609 CB 1.099 24 residues pruned to eliminate duplicates N: 14 24.630 1.968 0.706 0.889 1.000 0.846 CB 1.464 14 residues pruned to eliminate duplicates O: 23 16.767 1.958 0.610 0.528 0.864 0.545 CB 1.277 23 residues pruned to eliminate duplicates P: 36 20.304 1.901 0.724 0.591 0.886 0.686 CB 1.084 37 residues pruned to eliminate duplicates Q: 13 16.158 1.877 0.829 0.690 0.833 0.667 CB 1.371 13 residues pruned to eliminate duplicates R: 21 8.484 1.864 0.460 0.234 0.700 0.350 CB 1.357 21 residues pruned to eliminate duplicates S: 12 16.145 1.732 0.573 0.913 1.000 1.000 CB 1.264 12 residues pruned to eliminate duplicates T: 7 6.044 1.920 0.696 0.397 0.833 0.500 CB 1.014 U: 22 21.365 2.029 0.654 0.661 0.857 0.667 CB 1.395 22 residues pruned to eliminate duplicates V: 14 22.426 1.921 0.686 0.882 1.000 0.692 CB 1.389 13 residues pruned to eliminate duplicates W: 11 22.224 1.951 0.938 0.924 1.000 1.000 CB 1.306 11 residues pruned to eliminate duplicates X: 12 7.904 1.822 0.460 0.391 0.727 0.455 CB 1.383 16 residues pruned to eliminate duplicates Y: 6 5.240 1.892 0.174 0.501 0.800 0.400 CB 1.317 Z: 15 8.336 1.805 0.499 0.324 0.714 0.286 CB 1.399 15 residues pruned to eliminate duplicates Z: 11 5.591 1.834 0.779 0.315 0.800 0.600 CB 0.831 Z: 11 10.950 1.652 0.618 0.824 0.800 0.600 CB 1.223 Z: 15 17.538 1.888 0.567 0.712 1.000 0.786 CB 1.306 15 residues pruned to eliminate duplicates Z: 11 23.121 1.940 1.087 0.917 1.000 1.000 CB 1.274 11 residues pruned to eliminate duplicates Z: 14 12.721 1.749 0.567 0.702 0.923 0.769 CB 1.159 14 residues pruned to eliminate duplicates Z: 14 18.376 1.957 0.723 0.812 0.846 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 52 26.417 1.969 0.675 0.543 0.902 0.647 CB 1.193 52 residues pruned to eliminate duplicates Z: 11 14.639 1.660 0.907 0.876 0.900 0.500 CB 1.181 Z: 13 18.593 1.871 0.679 0.787 0.917 0.500 CB 1.448 13 residues pruned to eliminate duplicates Z: 10 9.216 1.658 0.403 0.654 0.889 0.444 CB 1.288 Z: 12 12.786 1.895 0.697 0.845 1.000 0.909 CB 0.891 12 residues pruned to eliminate duplicates Z: 15 20.336 1.985 0.438 0.892 1.000 0.857 CB 1.367 15 residues pruned to eliminate duplicates Z: 14 20.790 1.793 0.804 0.826 0.846 0.692 O 1.588 14 residues pruned to eliminate duplicates Z: 15 26.153 2.063 1.212 0.663 1.000 0.857 CB 1.317 15 residues pruned to eliminate duplicates Z: 37 22.866 1.886 0.745 0.467 0.917 0.528 CB 1.306 37 residues pruned to eliminate duplicates Z: 15 10.487 1.523 0.596 0.839 0.929 0.500 CB 0.928 Z: 14 13.288 1.634 0.810 0.850 1.000 1.000 CB 0.923 14 residues pruned to eliminate duplicates Z: 8 3.360 1.659 0.759 0.191 0.571 0.429 CB 1.102 Z: 7 6.281 1.531 0.661 0.851 0.833 0.833 CB 0.895 Z: 13 12.952 1.678 0.635 0.830 0.917 0.750 CB 1.117 14 residues pruned to eliminate duplicates Z: 10 5.825 1.965 0.290 0.369 0.778 0.444 CB 1.133 10 residues pruned to eliminate duplicates Z: 15 20.048 1.841 0.638 0.717 1.000 0.857 O 1.460 15 residues pruned to eliminate duplicates Z: 19 8.897 1.737 0.245 0.401 0.889 0.500 CB 1.211 21 residues pruned to eliminate duplicates Z: 11 20.795 1.957 0.731 0.888 1.000 1.000 CB 1.399 11 residues pruned to eliminate duplicates Z: 16 12.537 1.695 0.599 0.597 0.800 0.667 O 1.362 16 residues pruned to eliminate duplicates Z: 8 12.162 1.840 0.521 0.881 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 9 6.837 1.805 0.048 0.877 1.000 1.000 CB 0.928 9 residues pruned to eliminate duplicates Z: 13 26.838 2.009 0.880 0.884 1.000 0.917 CB 1.482 13 residues pruned to eliminate duplicates Z: 9 5.835 1.924 -0.095 0.402 0.875 0.375 CB 1.501 9 residues pruned to eliminate duplicates Z: 10 7.524 1.768 0.643 0.503 0.778 0.556 CB 1.107 Z: 8 8.519 2.028 0.446 0.416 0.857 0.714 CB 1.398 8 residues pruned to eliminate duplicates Z: 16 13.923 1.591 0.772 0.772 0.867 0.600 CB 1.157 15 residues pruned to eliminate duplicates Z: 7 7.274 1.956 0.314 0.758 0.833 0.667 CB 1.101 Z: 6 5.757 1.269 1.071 0.625 0.800 0.800 O 1.088 Z: 37 27.869 2.055 0.827 0.616 0.917 0.806 CB 1.210 37 residues pruned to eliminate duplicates Z: 10 11.227 1.744 0.620 0.481 1.000 0.667 CB 1.350 10 residues pruned to eliminate duplicates Z: 15 7.878 1.460 0.576 0.854 0.857 0.571 CB 0.789 Z: 11 13.816 1.712 0.433 0.849 1.000 0.700 CB 1.321 26 residues pruned to eliminate duplicates Z: 6 4.378 1.557 0.461 0.452 1.000 0.400 CB 0.904 Z: 6 3.027 1.665 0.659 0.551 0.600 0.400 CB 0.777 Z: 7 6.473 1.797 0.290 0.559 1.000 0.833 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 6.763 1.595 0.472 0.891 0.857 0.714 CB 0.913 Z: 7 5.512 1.626 0.560 0.704 0.667 0.667 CB 1.105 7 residues pruned to eliminate duplicates Z: 12 12.958 1.845 0.700 0.830 1.000 0.909 CB 0.937 12 residues pruned to eliminate duplicates Z: 10 10.332 1.692 0.382 0.803 0.778 0.444 N 1.454 18 residues pruned to eliminate duplicates Z: 7 2.125 1.470 0.369 0.215 0.667 0.333 CB 0.906 Z: 9 2.788 1.556 0.148 0.342 0.875 0.250 CB 0.749 Z: 7 5.502 1.603 0.363 0.804 0.833 0.667 O 0.946 7 residues pruned to eliminate duplicates Z: 6 8.949 1.800 0.243 0.668 1.000 0.800 CB 1.531 Z: 10 2.639 1.613 0.460 0.162 0.556 0.333 CB 1.016 Z: 7 5.523 1.544 0.196 0.483 1.000 0.667 CB 1.241 Z: 23 15.283 1.942 0.461 0.523 0.818 0.682 CB 1.372 34 residues pruned to eliminate duplicates Z: 8 3.892 1.720 -0.025 0.510 0.714 0.571 CB 1.217 5 residues pruned to eliminate duplicates Z: 11 7.315 1.457 0.842 0.582 0.800 0.400 N 0.995 Z: 6 5.512 1.752 0.390 0.400 1.000 0.600 CB 1.125 Z: 14 8.598 1.609 0.457 0.519 0.846 0.692 CB 1.180 21 residues pruned to eliminate duplicates Z: 10 9.121 1.676 0.255 0.854 1.000 0.667 CB 1.068 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 19.541 1.925 0.683 0.751 0.923 0.769 CB 1.450 14 residues pruned to eliminate duplicates Z: 12 21.230 1.921 1.000 0.770 0.818 0.818 O 1.603 11 residues pruned to eliminate duplicates Z: 13 16.603 1.888 0.691 0.741 0.833 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 17 22.100 1.791 0.932 0.700 0.938 0.625 N 1.420 17 residues pruned to eliminate duplicates Z: 18 18.823 1.836 1.012 0.608 0.765 0.471 CB 1.459 15 residues pruned to eliminate duplicates Z: 12 24.985 1.943 0.879 0.852 1.000 0.909 CB 1.527 13 residues pruned to eliminate duplicates Z: 13 19.723 1.887 0.743 0.741 0.917 0.333 CB 1.521 13 residues pruned to eliminate duplicates Z: 13 19.265 1.858 0.811 0.706 0.917 0.750 CB 1.496 13 residues pruned to eliminate duplicates Z: 14 17.569 1.909 0.693 0.732 0.923 0.308 CB 1.327 14 residues pruned to eliminate duplicates Z: 13 22.974 1.873 0.834 0.773 1.000 0.667 CB 1.517 13 residues pruned to eliminate duplicates Z: 13 19.797 1.867 0.586 0.797 1.000 0.500 CB 1.487 13 residues pruned to eliminate duplicates Z: 12 15.433 1.906 0.903 0.840 0.636 0.273 CB 1.505 12 residues pruned to eliminate duplicates Z: 32 18.914 1.899 0.663 0.519 0.903 0.613 CB 1.169 32 residues pruned to eliminate duplicates Z: 37 16.227 1.821 0.634 0.438 0.861 0.556 CB 1.125 37 residues pruned to eliminate duplicates Z: 23 13.111 1.784 0.648 0.514 0.818 0.500 CB 1.146 23 residues pruned to eliminate duplicates Z: 19 12.360 1.957 0.453 0.551 0.833 0.778 CB 1.170 19 residues pruned to eliminate duplicates Z: 31 16.609 1.887 0.504 0.502 0.833 0.633 CB 1.280 31 residues pruned to eliminate duplicates Z: 21 15.961 1.886 0.519 0.613 0.950 0.800 CB 1.178 21 residues pruned to eliminate duplicates Z: 53 25.912 1.982 0.532 0.512 0.904 0.577 CB 1.294 53 residues pruned to eliminate duplicates Z: 30 15.230 1.823 0.745 0.453 0.862 0.552 CB 1.082 30 residues pruned to eliminate duplicates Z: 19 21.617 2.009 0.784 0.649 0.944 0.889 CB 1.310 19 residues pruned to eliminate duplicates Z: 17 16.540 2.019 0.585 0.560 0.875 0.750 CB 1.392 17 residues pruned to eliminate duplicates Z: 24 17.769 1.924 0.832 0.558 0.870 0.696 CB 1.142 24 residues pruned to eliminate duplicates Z: 20 15.929 1.938 0.612 0.594 0.895 0.684 CB 1.194 20 residues pruned to eliminate duplicates Z: 21 16.119 1.928 0.661 0.543 0.900 0.700 CB 1.199 21 residues pruned to eliminate duplicates Z: 7 9.008 1.908 0.800 0.507 0.833 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 37 17.199 1.855 0.644 0.494 0.861 0.556 CB 1.097 44 residues pruned to eliminate duplicates Z: 56 25.113 1.943 0.523 0.525 0.873 0.564 CB 1.279 56 residues pruned to eliminate duplicates Z: 22 12.700 1.873 0.509 0.413 0.857 0.524 CB 1.252 22 residues pruned to eliminate duplicates Z: 17 14.088 2.014 0.581 0.486 0.938 0.812 CB 1.197 17 residues pruned to eliminate duplicates Z: 59 27.866 1.965 0.630 0.552 0.879 0.586 CB 1.235 59 residues pruned to eliminate duplicates Z: 16 19.013 1.925 0.555 0.728 1.000 0.800 CB 1.335 16 residues pruned to eliminate duplicates Z: 31 17.520 1.872 0.618 0.480 0.867 0.700 CB 1.243 31 residues pruned to eliminate duplicates Z: 24 21.332 2.079 0.635 0.588 0.826 0.739 CB 1.456 24 residues pruned to eliminate duplicates Z: 46 27.700 1.989 0.673 0.630 0.933 0.689 CB 1.177 46 residues pruned to eliminate duplicates Z: 22 23.173 2.039 0.582 0.620 0.905 0.571 CB 1.547 22 residues pruned to eliminate duplicates Z: 22 21.307 1.940 0.785 0.588 0.857 0.524 CB 1.440 22 residues pruned to eliminate duplicates Z: 22 25.172 2.045 0.813 0.650 0.905 0.619 CB 1.424 22 residues pruned to eliminate duplicates Z: 22 25.040 2.030 0.762 0.632 0.857 0.714 CB 1.575 22 residues pruned to eliminate duplicates Z: 20 24.448 2.065 0.728 0.638 0.895 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 22 31.955 2.041 1.034 0.649 0.952 0.667 CB 1.535 22 residues pruned to eliminate duplicates Z: 23 23.764 1.996 0.816 0.597 0.909 0.545 CB 1.402 23 residues pruned to eliminate duplicates Z: 24 21.230 2.004 0.916 0.560 0.826 0.609 CB 1.316 24 residues pruned to eliminate duplicates Z: 23 24.337 2.050 0.974 0.602 0.864 0.773 CB 1.347 23 residues pruned to eliminate duplicates Z: 20 6.592 1.904 0.258 0.268 0.737 0.368 CB 1.115 20 residues pruned to eliminate duplicates Z: 27 19.077 1.954 0.904 0.569 0.808 0.538 CB 1.164 27 residues pruned to eliminate duplicates Z: 28 26.222 2.083 0.759 0.620 0.926 0.704 CB 1.328 28 residues pruned to eliminate duplicates Z: 48 27.886 1.996 0.844 0.634 0.851 0.617 CB 1.145 48 residues pruned to eliminate duplicates Z: 40 27.221 2.012 0.869 0.628 0.897 0.667 CB 1.145 40 residues pruned to eliminate duplicates Z: 12 3.256 1.696 0.478 0.058 0.545 0.182 CB 1.287 12 residues pruned to eliminate duplicates Z: 6 5.148 1.947 0.784 0.101 0.800 0.000 CB 1.380 6 residues pruned to eliminate duplicates Z: 6 3.792 1.818 1.118 0.100 0.600 0.200 N 1.224 6 residues pruned to eliminate duplicates Z: 14 9.455 1.907 0.658 0.297 0.692 0.308 CB 1.504 14 residues pruned to eliminate duplicates Z: 13 6.253 1.918 0.530 0.345 0.583 0.333 CB 1.248 13 residues pruned to eliminate duplicates Z: 17 8.541 1.827 0.745 0.309 0.688 0.500 CB 1.204 17 residues pruned to eliminate duplicates Z: 9 6.326 1.721 0.276 0.479 0.875 0.375 CB 1.189 9 residues pruned to eliminate duplicates Z: 10 7.599 1.813 0.532 0.448 0.778 0.222 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 5.420 1.780 0.337 0.376 0.625 0.250 O 1.470 9 residues pruned to eliminate duplicates Z: 13 7.334 1.754 0.466 0.291 0.667 0.333 O 1.562 13 residues pruned to eliminate duplicates Z: 15 8.082 1.854 0.331 0.253 0.786 0.214 CB 1.479 15 residues pruned to eliminate duplicates Z: 12 7.985 1.743 0.451 0.389 0.909 0.364 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 12.533 1.770 0.325 0.874 1.000 0.667 O 1.296 10 residues pruned to eliminate duplicates Z: 11 9.866 1.786 0.554 0.660 1.000 0.500 CB 0.969 11 residues pruned to eliminate duplicates Z: 25 12.706 1.805 0.388 0.408 0.833 0.625 CB 1.368 25 residues pruned to eliminate duplicates Z: 12 9.187 1.658 0.426 0.699 1.000 0.455 CB 0.977 12 residues pruned to eliminate duplicates Z: 15 9.249 1.698 0.610 0.609 0.929 0.429 CB 0.878 15 residues pruned to eliminate duplicates Z: 16 12.120 1.766 0.629 0.544 0.867 0.333 CB 1.203 16 residues pruned to eliminate duplicates Z: 12 10.649 1.825 0.424 0.615 1.000 0.455 CB 1.107 12 residues pruned to eliminate duplicates Z: 13 7.070 1.694 0.631 0.705 0.917 0.583 CB 0.669 13 residues pruned to eliminate duplicates Z: 7 4.679 1.558 0.215 0.539 0.833 0.667 CB 1.165 Z: 6 2.861 1.900 0.437 0.149 0.600 0.200 CB 1.204 5 residues pruned to eliminate duplicates Z: 18 13.858 1.594 0.620 0.704 0.882 0.765 CB 1.225 18 residues pruned to eliminate duplicates Z: 13 9.738 1.706 0.544 0.503 0.833 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 16 6.608 1.736 0.449 0.274 0.733 0.400 CB 1.194 16 residues pruned to eliminate duplicates Z: 23 7.398 1.688 0.369 0.367 0.727 0.364 CB 1.082 16 residues pruned to eliminate duplicates Z: 12 13.211 1.694 0.603 0.856 0.909 0.909 CB 1.190 12 residues pruned to eliminate duplicates Z: 17 10.867 1.652 0.452 0.488 0.875 0.625 CB 1.310 29 residues pruned to eliminate duplicates Z: 15 13.458 1.654 0.601 0.806 0.857 0.643 CB 1.213 15 residues pruned to eliminate duplicates Z: 25 12.283 1.609 0.364 0.526 0.917 0.500 CB 1.214 25 residues pruned to eliminate duplicates Z: 19 12.972 1.680 0.560 0.626 0.889 0.500 CB 1.165 19 residues pruned to eliminate duplicates Z: 18 10.239 1.626 0.554 0.589 0.824 0.294 CB 1.096 18 residues pruned to eliminate duplicates Z: 19 10.769 1.704 0.533 0.578 0.778 0.500 CB 1.159 19 residues pruned to eliminate duplicates Z: 13 7.322 1.468 0.533 0.359 0.917 0.250 CB 1.192 13 residues pruned to eliminate duplicates Z: 8 5.844 1.591 0.659 0.608 0.714 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 25 8.060 1.656 0.137 0.337 0.875 0.333 CB 1.193 25 residues pruned to eliminate duplicates Z: 30 24.542 1.990 0.735 0.550 0.897 0.690 CB 1.402 30 residues pruned to eliminate duplicates Z: 31 24.595 1.975 0.690 0.521 0.900 0.700 CB 1.464 31 residues pruned to eliminate duplicates Z: 36 23.415 2.018 0.636 0.501 0.886 0.657 CB 1.353 36 residues pruned to eliminate duplicates Z: 21 12.026 1.864 0.479 0.314 0.850 0.500 CB 1.410 21 residues pruned to eliminate duplicates Z: 12 8.227 1.935 0.425 0.254 0.818 0.727 CB 1.459 12 residues pruned to eliminate duplicates Z: 46 23.831 1.912 0.708 0.503 0.844 0.622 CB 1.285 31 residues pruned to eliminate duplicates Z: 6 7.247 1.537 1.278 0.374 1.000 0.600 N 1.060 Z: 14 15.327 1.579 0.777 0.744 1.000 0.923 CB 1.218 29 residues pruned to eliminate duplicates Z: 11 7.319 1.631 0.169 0.627 0.900 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 29 26.127 1.859 0.652 0.652 0.964 0.750 CB 1.447 34 residues pruned to eliminate duplicates Z: 10 12.147 1.762 0.453 0.823 1.000 0.889 CB 1.196 10 residues pruned to eliminate duplicates Z: 16 6.705 1.746 0.320 0.386 0.800 0.467 CB 1.059 16 residues pruned to eliminate duplicates Z: 28 18.246 1.806 0.434 0.589 0.926 0.519 CB 1.344 28 residues pruned to eliminate duplicates Z: 16 10.497 1.700 0.510 0.512 0.867 0.533 CB 1.203 16 residues pruned to eliminate duplicates Z: 15 12.892 1.786 0.608 0.603 0.929 0.714 CB 1.171 15 residues pruned to eliminate duplicates Z: 30 23.045 1.830 0.738 0.578 0.931 0.552 CB 1.341 30 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 7 B: 24 C: 100 CC for partial structure against native data = 34.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.830, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 1.008, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 1.051, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 1.082, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 1.094, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 1.107, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 1.110, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 1.117, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 1.118, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 672 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 132 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.545 1.965 0.377 0.562 0.800 0.600 CB 1.450 B: 34 15.676 1.883 0.431 0.443 0.848 0.576 CB 1.266 C: 13 23.847 2.046 0.554 0.894 1.000 0.917 CB 1.554 8 residues pruned to eliminate duplicates D: 13 23.382 1.972 0.941 0.837 0.917 0.667 CB 1.439 13 residues pruned to eliminate duplicates E: 7 10.390 2.080 0.491 0.617 1.000 1.000 CB 1.225 7 residues pruned to eliminate duplicates F: 14 20.402 1.931 0.481 0.834 0.923 0.846 CB 1.606 14 residues pruned to eliminate duplicates G: 8 7.754 1.936 0.296 0.456 0.857 0.429 CB 1.426 8 residues pruned to eliminate duplicates H: 18 10.770 2.062 0.329 0.370 0.882 0.588 CB 1.242 18 residues pruned to eliminate duplicates I: 25 23.909 2.106 0.677 0.671 0.958 0.792 CB 1.232 19 residues pruned to eliminate duplicates J: 46 18.666 1.880 0.737 0.445 0.822 0.511 CB 1.097 36 residues pruned to eliminate duplicates K: 13 23.001 1.939 1.083 0.893 0.917 0.750 CB 1.288 13 residues pruned to eliminate duplicates L: 21 18.222 1.951 0.575 0.577 0.950 0.650 CB 1.296 21 residues pruned to eliminate duplicates M: 24 22.718 2.143 0.637 0.626 0.913 0.696 CB 1.314 24 residues pruned to eliminate duplicates N: 50 21.306 2.002 0.550 0.524 0.816 0.612 CB 1.174 50 residues pruned to eliminate duplicates O: 55 31.377 2.023 0.680 0.555 0.907 0.704 CB 1.313 55 residues pruned to eliminate duplicates P: 11 15.712 1.947 0.718 0.885 1.000 0.700 CB 1.073 11 residues pruned to eliminate duplicates Q: 13 20.945 1.866 0.723 0.858 0.917 0.750 O 1.511 R: 15 17.509 1.830 0.645 0.781 0.929 0.786 CB 1.307 13 residues pruned to eliminate duplicates S: 32 22.422 2.090 0.661 0.585 0.871 0.710 CB 1.228 32 residues pruned to eliminate duplicates T: 35 23.830 2.068 0.599 0.508 0.941 0.735 CB 1.303 35 residues pruned to eliminate duplicates U: 7 3.170 1.957 0.316 0.400 0.667 0.333 CB 0.837 7 residues pruned to eliminate duplicates V: 22 21.727 2.068 0.786 0.614 0.905 0.619 CB 1.274 22 residues pruned to eliminate duplicates W: 12 9.640 1.861 0.380 0.417 0.818 0.545 CB 1.509 12 residues pruned to eliminate duplicates X: 11 17.008 1.949 0.643 0.858 1.000 0.800 CB 1.237 11 residues pruned to eliminate duplicates Y: 11 20.993 1.958 0.872 0.898 1.000 0.900 CB 1.295 11 residues pruned to eliminate duplicates Z: 29 13.055 1.769 0.503 0.446 0.893 0.464 CB 1.098 16 residues pruned to eliminate duplicates Z: 14 23.052 2.005 0.617 0.899 1.000 0.846 CB 1.409 14 residues pruned to eliminate duplicates Z: 14 20.279 1.979 0.699 0.808 0.846 0.692 CB 1.512 14 residues pruned to eliminate duplicates Z: 21 18.010 1.924 0.672 0.650 0.900 0.650 CB 1.209 21 residues pruned to eliminate duplicates Z: 47 30.564 2.045 0.730 0.646 0.913 0.848 CB 1.218 47 residues pruned to eliminate duplicates Z: 16 21.551 1.771 0.783 0.861 1.000 0.800 CB 1.295 15 residues pruned to eliminate duplicates Z: 10 6.720 1.472 0.779 0.476 0.889 0.444 N 0.985 Z: 12 19.699 1.911 0.719 0.848 0.909 0.727 CB 1.475 12 residues pruned to eliminate duplicates Z: 11 14.377 1.888 0.552 0.893 1.000 0.800 CB 1.114 11 residues pruned to eliminate duplicates Z: 7 2.566 1.983 -0.192 0.317 0.833 0.667 CB 0.960 Z: 27 29.747 2.059 0.958 0.603 0.923 0.615 CB 1.422 30 residues pruned to eliminate duplicates Z: 15 21.704 1.978 0.811 0.860 0.857 0.429 CB 1.389 15 residues pruned to eliminate duplicates Z: 12 7.673 1.761 0.507 0.404 0.727 0.455 CB 1.326 12 residues pruned to eliminate duplicates Z: 15 27.291 1.959 1.043 0.883 0.929 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 10 5.836 1.648 0.324 0.379 0.889 0.556 CB 1.142 Z: 12 19.747 1.897 0.874 0.771 0.909 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 7 7.535 1.979 0.611 0.523 0.667 0.500 CB 1.415 7 residues pruned to eliminate duplicates Z: 14 18.125 1.800 0.727 0.772 0.923 0.769 CB 1.378 14 residues pruned to eliminate duplicates Z: 10 5.236 1.568 0.291 0.272 0.889 0.333 N 1.256 Z: 14 12.700 1.639 0.414 0.897 1.000 0.846 CB 1.088 Z: 13 6.138 1.886 0.274 0.353 0.833 0.500 CB 1.037 13 residues pruned to eliminate duplicates Z: 6 3.738 1.609 0.290 0.375 0.800 0.600 CB 1.151 Z: 6 7.435 1.729 0.637 0.607 0.800 0.600 CB 1.327 Z: 13 13.883 2.021 0.593 0.753 0.917 0.750 CB 1.083 13 residues pruned to eliminate duplicates Z: 8 2.066 1.677 0.238 0.362 0.571 0.429 CB 0.764 Z: 7 2.714 1.555 0.333 0.201 0.667 0.167 CB 1.144 Z: 6 2.883 1.473 0.513 0.652 0.600 0.200 CB 0.837 Z: 7 2.589 1.404 0.274 0.418 0.667 0.333 CB 0.966 Z: 9 6.926 1.744 0.353 0.704 0.875 0.500 CB 0.985 Z: 8 3.620 1.894 0.490 0.195 0.571 0.429 CB 1.221 Z: 7 4.455 1.664 0.538 0.751 1.000 0.667 CB 0.568 7 residues pruned to eliminate duplicates Z: 11 8.282 1.724 0.467 0.777 0.800 0.800 CB 1.014 Z: 7 3.630 1.689 0.726 0.720 0.667 0.667 CB 0.625 Z: 21 15.691 1.921 0.658 0.604 0.900 0.550 CB 1.109 28 residues pruned to eliminate duplicates Z: 8 5.100 1.607 0.200 0.792 0.857 0.714 CB 0.903 7 residues pruned to eliminate duplicates 6 1.324 1.332 0.451 0.285 0.600 0.400 N 0.650 ? Z: 13 10.840 1.692 0.495 0.755 0.833 0.750 CB 1.183 13 residues pruned to eliminate duplicates Z: 11 3.835 1.537 0.334 0.324 0.700 0.400 CB 1.026 Z: 6 4.939 1.511 1.096 0.351 0.800 0.200 CB 1.024 Z: 10 10.086 1.791 0.442 0.871 1.000 0.889 CB 0.950 17 residues pruned to eliminate duplicates Z: 6 2.219 1.401 0.443 0.186 0.800 0.200 N 0.894 Z: 8 14.968 2.014 0.763 0.580 0.857 0.857 CB 1.722 11 residues pruned to eliminate duplicates Z: 6 6.744 1.617 0.925 0.556 0.800 0.600 N 1.148 Z: 10 3.216 1.336 0.714 0.190 0.667 0.333 CB 1.018 Z: 9 3.727 1.474 0.595 0.668 0.625 0.375 CB 0.767 9 residues pruned to eliminate duplicates Z: 12 6.329 1.715 0.607 0.479 0.636 0.273 N 1.112 16 residues pruned to eliminate duplicates Z: 6 2.595 1.548 0.220 0.261 0.800 0.600 O 1.010 Z: 10 5.577 1.546 0.733 0.505 0.667 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 13 8.771 1.549 0.443 0.747 0.833 0.417 CB 1.089 13 residues pruned to eliminate duplicates Z: 11 3.475 1.466 0.311 0.394 0.700 0.300 CB 0.913 Z: 10 3.335 1.339 0.213 0.267 0.889 0.333 O 1.004 6 residues pruned to eliminate duplicates Z: 8 2.457 1.611 0.146 0.239 0.571 0.286 CB 1.191 Z: 11 10.847 1.782 0.650 0.620 0.900 0.700 CB 1.157 13 residues pruned to eliminate duplicates Z: 13 6.111 1.798 0.067 0.272 0.917 0.333 CB 1.299 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.187 1.689 0.207 0.599 0.833 0.667 CB 1.134 Z: 6 5.474 1.858 0.248 0.395 0.800 0.800 CB 1.475 6 residues pruned to eliminate duplicates Z: 8 15.667 2.131 0.666 0.602 1.000 0.857 CB 1.514 8 residues pruned to eliminate duplicates Z: 9 8.059 1.646 0.368 0.643 0.875 0.625 O 1.265 6 residues pruned to eliminate duplicates Z: 15 16.097 1.656 0.537 0.879 1.000 0.929 CB 1.225 19 residues pruned to eliminate duplicates Z: 13 14.390 1.693 0.448 0.912 1.000 0.917 CB 1.200 13 residues pruned to eliminate duplicates Z: 19 13.593 1.842 0.568 0.483 0.889 0.556 CB 1.270 19 residues pruned to eliminate duplicates Z: 12 12.638 1.704 0.426 0.864 1.000 0.818 CB 1.149 12 residues pruned to eliminate duplicates Z: 14 7.873 1.668 0.289 0.503 0.769 0.462 CB 1.317 14 residues pruned to eliminate duplicates Z: 18 11.173 1.655 0.400 0.589 0.941 0.647 CB 1.142 18 residues pruned to eliminate duplicates Z: 21 16.631 1.809 0.449 0.634 1.000 0.650 CB 1.252 21 residues pruned to eliminate duplicates Z: 21 13.839 1.802 0.326 0.606 0.950 0.650 CB 1.232 21 residues pruned to eliminate duplicates Z: 14 8.266 1.590 0.460 0.601 0.769 0.538 CB 1.167 14 residues pruned to eliminate duplicates Z: 8 4.323 1.538 0.443 0.419 0.714 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 10 4.894 1.553 0.469 0.520 0.667 0.444 CB 1.051 10 residues pruned to eliminate duplicates Z: 16 7.500 1.518 0.589 0.549 0.800 0.600 CB 0.957 16 residues pruned to eliminate duplicates Z: 29 9.519 1.518 0.490 0.393 0.893 0.464 CB 0.998 29 residues pruned to eliminate duplicates Z: 9 3.078 1.314 0.463 0.198 0.875 0.500 CB 0.927 6 residues pruned to eliminate duplicates Z: 11 9.537 1.665 0.450 0.800 0.900 0.800 CB 1.067 11 residues pruned to eliminate duplicates Z: 13 5.057 1.778 0.171 0.330 0.833 0.417 CB 1.013 11 residues pruned to eliminate duplicates Z: 6 4.162 1.692 0.068 0.616 1.000 0.400 CB 0.923 9 residues pruned to eliminate duplicates Z: 14 8.957 1.817 0.376 0.544 0.846 0.538 CB 1.124 14 residues pruned to eliminate duplicates Z: 12 5.854 1.727 0.126 0.670 0.818 0.636 CB 0.948 11 residues pruned to eliminate duplicates Z: 12 9.262 1.871 0.387 0.599 1.000 0.636 CB 0.979 12 residues pruned to eliminate duplicates Z: 11 9.763 1.919 0.510 0.533 1.000 0.700 CB 1.031 11 residues pruned to eliminate duplicates Z: 12 7.681 1.845 0.717 0.404 0.909 0.364 CB 0.889 12 residues pruned to eliminate duplicates Z: 10 8.259 1.833 0.494 0.563 1.000 0.333 CB 0.946 10 residues pruned to eliminate duplicates Z: 13 5.387 1.794 0.196 0.312 0.833 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 10.481 1.923 0.385 0.493 1.000 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 13 5.243 1.888 0.083 0.248 0.833 0.417 CB 1.188 13 residues pruned to eliminate duplicates Z: 12 8.165 1.927 0.508 0.394 0.909 0.364 CB 1.042 12 residues pruned to eliminate duplicates Z: 28 13.740 1.876 0.533 0.471 0.815 0.481 CB 1.161 28 residues pruned to eliminate duplicates Z: 19 9.597 1.896 0.383 0.289 0.889 0.444 CB 1.229 19 residues pruned to eliminate duplicates Z: 26 13.196 1.873 0.498 0.447 0.840 0.480 CB 1.182 26 residues pruned to eliminate duplicates Z: 16 10.932 1.825 0.609 0.488 0.867 0.600 CB 1.122 16 residues pruned to eliminate duplicates Z: 31 13.664 1.811 0.551 0.437 0.900 0.600 CB 1.054 31 residues pruned to eliminate duplicates Z: 17 13.039 1.860 0.641 0.674 0.938 0.750 CB 0.970 17 residues pruned to eliminate duplicates Z: 12 13.454 1.837 0.822 0.580 0.818 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 20 14.040 1.866 0.677 0.595 0.842 0.632 CB 1.117 20 residues pruned to eliminate duplicates Z: 16 11.280 1.894 0.680 0.577 0.800 0.600 CB 1.063 16 residues pruned to eliminate duplicates Z: 18 12.727 1.809 0.655 0.636 0.765 0.529 CB 1.186 18 residues pruned to eliminate duplicates Z: 19 16.964 1.929 0.657 0.614 0.889 0.500 CB 1.264 19 residues pruned to eliminate duplicates Z: 20 15.770 1.761 0.741 0.641 0.895 0.526 CB 1.155 20 residues pruned to eliminate duplicates Z: 17 13.200 1.905 0.815 0.644 0.875 0.625 CB 0.953 17 residues pruned to eliminate duplicates Z: 30 20.069 1.938 0.503 0.568 1.000 0.621 CB 1.198 30 residues pruned to eliminate duplicates Z: 23 16.760 1.960 0.620 0.601 0.864 0.545 CB 1.184 23 residues pruned to eliminate duplicates Z: 24 19.473 1.972 0.698 0.570 0.957 0.478 CB 1.184 24 residues pruned to eliminate duplicates Z: 47 21.206 1.926 0.489 0.500 0.870 0.543 CB 1.254 48 residues pruned to eliminate duplicates Z: 27 19.272 1.979 0.617 0.593 0.923 0.654 CB 1.170 27 residues pruned to eliminate duplicates Z: 41 20.901 1.876 0.665 0.489 0.875 0.550 CB 1.223 41 residues pruned to eliminate duplicates Z: 42 18.584 1.936 0.641 0.470 0.829 0.561 CB 1.136 42 residues pruned to eliminate duplicates Z: 29 14.997 1.950 0.551 0.480 0.893 0.571 CB 1.071 29 residues pruned to eliminate duplicates Z: 12 5.053 2.023 0.169 0.222 0.818 0.455 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 9.947 2.045 0.516 0.390 0.875 0.500 CB 1.457 9 residues pruned to eliminate duplicates Z: 61 28.075 1.977 0.622 0.530 0.917 0.617 CB 1.198 62 residues pruned to eliminate duplicates Z: 19 9.433 2.042 0.217 0.371 0.889 0.556 CB 1.156 19 residues pruned to eliminate duplicates Z: 9 11.777 2.063 0.371 0.610 1.000 0.750 CB 1.326 9 residues pruned to eliminate duplicates Z: 32 15.330 1.995 0.376 0.518 0.871 0.710 CB 1.131 32 residues pruned to eliminate duplicates Z: 17 9.590 1.994 0.494 0.399 0.812 0.500 CB 1.101 17 residues pruned to eliminate duplicates Z: 36 20.031 1.989 0.597 0.521 0.914 0.657 CB 1.142 36 residues pruned to eliminate duplicates Z: 18 10.982 2.026 0.326 0.415 0.941 0.765 CB 1.151 18 residues pruned to eliminate duplicates Z: 63 26.020 1.942 0.534 0.551 0.887 0.694 CB 1.190 63 residues pruned to eliminate duplicates Z: 23 19.766 1.999 0.526 0.597 0.864 0.773 CB 1.457 23 residues pruned to eliminate duplicates Z: 23 15.243 2.019 0.456 0.440 0.909 0.591 CB 1.294 23 residues pruned to eliminate duplicates Z: 19 20.795 2.075 0.599 0.648 0.944 0.667 CB 1.363 19 residues pruned to eliminate duplicates Z: 21 19.977 1.968 0.698 0.670 1.000 0.750 CB 1.142 21 residues pruned to eliminate duplicates Z: 25 20.394 2.007 0.803 0.543 0.833 0.625 CB 1.323 25 residues pruned to eliminate duplicates Z: 56 25.858 1.977 0.677 0.490 0.873 0.673 CB 1.217 56 residues pruned to eliminate duplicates Z: 22 23.098 2.087 0.618 0.655 0.905 0.762 CB 1.428 22 residues pruned to eliminate duplicates Z: 21 20.009 2.058 0.716 0.650 0.900 0.700 CB 1.224 21 residues pruned to eliminate duplicates Z: 36 26.212 2.060 0.817 0.618 0.886 0.629 CB 1.195 36 residues pruned to eliminate duplicates Z: 23 16.671 2.038 0.859 0.506 0.727 0.500 CB 1.282 23 residues pruned to eliminate duplicates Z: 30 20.988 2.087 0.724 0.518 0.862 0.586 CB 1.234 30 residues pruned to eliminate duplicates Z: 22 28.274 2.118 0.898 0.659 0.905 0.619 CB 1.464 22 residues pruned to eliminate duplicates Z: 30 24.504 2.103 0.678 0.551 0.931 0.828 CB 1.318 30 residues pruned to eliminate duplicates Z: 24 21.162 2.050 0.741 0.605 0.870 0.652 CB 1.287 24 residues pruned to eliminate duplicates Z: 22 22.387 2.083 0.593 0.600 0.905 0.571 CB 1.480 22 residues pruned to eliminate duplicates Z: 42 22.208 2.054 0.589 0.467 0.878 0.634 CB 1.251 42 residues pruned to eliminate duplicates Z: 42 22.403 2.021 0.613 0.498 0.902 0.610 CB 1.192 42 residues pruned to eliminate duplicates Z: 65 27.648 1.980 0.648 0.442 0.906 0.625 CB 1.240 65 residues pruned to eliminate duplicates Z: 32 24.232 2.052 0.801 0.486 0.903 0.581 CB 1.323 29 residues pruned to eliminate duplicates Z: 43 23.636 2.040 0.566 0.497 0.929 0.667 CB 1.234 43 residues pruned to eliminate duplicates Z: 16 11.024 1.991 0.431 0.316 0.867 0.467 CB 1.412 16 residues pruned to eliminate duplicates Z: 49 19.634 1.985 0.494 0.435 0.854 0.562 CB 1.197 49 residues pruned to eliminate duplicates Z: 61 30.280 2.026 0.674 0.515 0.917 0.633 CB 1.239 71 residues pruned to eliminate duplicates Z: 12 10.770 1.605 0.493 0.818 1.000 0.727 CB 1.028 12 residues pruned to eliminate duplicates Z: 17 9.190 1.658 0.435 0.427 0.812 0.438 CB 1.282 Z: 11 10.536 1.715 0.521 0.861 1.000 0.700 CB 0.939 19 residues pruned to eliminate duplicates Z: 11 10.826 1.705 0.376 0.761 1.000 0.800 CB 1.158 12 residues pruned to eliminate duplicates Z: 9 9.252 1.812 0.349 0.814 1.000 0.750 CB 1.018 9 residues pruned to eliminate duplicates Z: 10 6.569 1.802 0.138 0.686 1.000 0.556 CB 0.900 10 residues pruned to eliminate duplicates Z: 9 8.954 1.870 0.185 0.679 1.000 0.875 CB 1.212 9 residues pruned to eliminate duplicates Z: 16 9.015 1.637 0.494 0.489 0.933 0.467 CB 1.031 16 residues pruned to eliminate duplicates Z: 16 13.361 1.886 0.647 0.597 0.933 0.733 CB 1.084 20 residues pruned to eliminate duplicates Z: 11 8.072 1.805 0.476 0.677 0.900 0.800 CB 0.905 11 residues pruned to eliminate duplicates Z: 18 8.957 1.806 0.430 0.398 0.824 0.529 CB 1.138 18 residues pruned to eliminate duplicates Z: 24 16.753 1.814 0.498 0.677 0.870 0.565 CB 1.256 24 residues pruned to eliminate duplicates Z: 24 21.869 1.866 0.583 0.701 1.000 0.696 CB 1.286 24 residues pruned to eliminate duplicates Z: 15 26.578 1.870 0.787 0.872 1.000 0.786 O 1.550 15 residues pruned to eliminate duplicates Z: 13 18.880 1.850 0.680 0.857 0.917 0.667 O 1.410 13 residues pruned to eliminate duplicates Z: 14 18.195 1.881 0.535 0.777 1.000 0.692 O 1.368 14 residues pruned to eliminate duplicates Z: 13 24.461 1.902 0.787 0.865 1.000 0.833 O 1.521 13 residues pruned to eliminate duplicates Z: 13 20.225 1.879 0.676 0.891 1.000 0.917 O 1.333 13 residues pruned to eliminate duplicates Z: 16 19.597 1.820 0.692 0.785 0.933 0.733 O 1.370 16 residues pruned to eliminate duplicates Z: 25 16.154 1.827 0.620 0.481 0.833 0.583 CB 1.363 25 residues pruned to eliminate duplicates Z: 23 18.386 1.836 0.695 0.658 0.864 0.591 CB 1.260 23 residues pruned to eliminate duplicates Z: 29 16.766 1.739 0.660 0.583 0.929 0.571 CB 1.092 29 residues pruned to eliminate duplicates Z: 16 15.525 1.795 0.781 0.696 0.867 0.733 CB 1.209 16 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 7 B: 67 C: 29 D: 31 CC for partial structure against native data = 34.46 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.823, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.986, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 1.016, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 1.038, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 1.049, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 1.057, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 1.059, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 1.064, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 1.063, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 652 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 123 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.306 2.130 0.640 0.504 0.875 0.625 CB 1.533 B: 14 24.791 1.945 1.028 0.878 0.923 0.846 CB 1.370 C: 7 14.667 2.150 0.569 0.662 1.000 0.667 CB 1.527 8 residues pruned to eliminate duplicates D: 13 9.537 1.898 0.791 0.408 0.750 0.417 CB 1.189 E: 15 16.218 1.874 0.341 0.839 0.929 0.714 O 1.386 14 residues pruned to eliminate duplicates F: 9 6.490 2.054 -0.058 0.463 0.875 0.500 CB 1.407 G: 14 20.151 1.902 0.484 0.885 1.000 0.923 CB 1.430 14 residues pruned to eliminate duplicates H: 8 3.057 1.584 0.513 0.340 0.571 0.429 CB 1.005 I: 13 22.522 2.007 0.836 0.874 0.917 0.833 CB 1.401 13 residues pruned to eliminate duplicates J: 9 10.438 2.159 0.449 0.479 0.750 0.500 CB 1.606 8 residues pruned to eliminate duplicates K: 18 12.163 1.865 0.472 0.369 0.824 0.529 CB 1.502 12 residues pruned to eliminate duplicates L: 14 20.662 1.924 0.736 0.833 0.923 0.769 CB 1.394 14 residues pruned to eliminate duplicates M: 13 23.187 2.035 0.556 0.897 1.000 1.000 CB 1.514 13 residues pruned to eliminate duplicates N: 21 13.400 2.022 0.355 0.514 0.850 0.500 CB 1.268 21 residues pruned to eliminate duplicates O: 34 18.659 2.027 0.422 0.523 0.848 0.606 CB 1.299 21 residues pruned to eliminate duplicates P: 50 26.946 2.002 0.700 0.575 0.918 0.714 CB 1.146 40 residues pruned to eliminate duplicates Q: 15 10.621 1.544 0.474 0.822 0.929 0.857 CB 1.016 15 residues pruned to eliminate duplicates R: 8 6.079 1.784 0.398 0.546 0.714 0.429 CB 1.233 8 residues pruned to eliminate duplicates S: 9 15.368 1.952 0.828 0.875 0.875 0.750 CB 1.266 9 residues pruned to eliminate duplicates T: 13 17.929 1.828 0.663 0.799 0.917 0.583 CB 1.430 U: 13 19.481 1.863 0.596 0.832 0.917 0.917 CB 1.548 13 residues pruned to eliminate duplicates V: 14 12.874 1.985 0.736 0.618 0.846 0.769 CB 1.095 14 residues pruned to eliminate duplicates W: 13 8.220 2.038 0.709 0.544 0.667 0.667 CB 0.979 13 residues pruned to eliminate duplicates X: 17 20.607 2.117 0.650 0.654 1.000 0.562 CB 1.278 17 residues pruned to eliminate duplicates Y: 8 7.533 1.621 0.619 0.761 0.857 0.429 CB 1.003 Z: 13 18.893 1.944 0.795 0.801 0.917 0.667 CB 1.310 13 residues pruned to eliminate duplicates Z: 18 9.684 1.924 0.434 0.386 0.824 0.412 CB 1.166 9 residues pruned to eliminate duplicates Z: 12 16.324 1.901 0.632 0.791 0.818 0.636 O 1.502 12 residues pruned to eliminate duplicates Z: 29 16.965 2.038 0.433 0.510 0.857 0.679 CB 1.268 33 residues pruned to eliminate duplicates Z: 15 22.521 1.792 0.749 0.871 1.000 0.786 CB 1.401 13 residues pruned to eliminate duplicates Z: 14 16.965 1.744 0.637 0.833 0.846 0.846 CB 1.461 14 residues pruned to eliminate duplicates Z: 10 6.987 1.885 0.675 0.367 0.778 0.333 CB 1.094 9 residues pruned to eliminate duplicates Z: 25 15.174 1.942 0.521 0.535 0.833 0.500 CB 1.216 33 residues pruned to eliminate duplicates Z: 7 5.933 1.891 0.090 0.373 1.000 0.500 CB 1.347 7 residues pruned to eliminate duplicates Z: 10 9.830 2.123 0.430 0.495 0.778 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 49 26.384 1.977 0.635 0.621 0.938 0.646 CB 1.121 49 residues pruned to eliminate duplicates Z: 6 2.356 1.710 0.156 0.290 0.600 0.400 O 1.125 Z: 63 28.943 2.013 0.648 0.521 0.903 0.710 CB 1.202 60 residues pruned to eliminate duplicates Z: 12 10.697 1.929 0.947 0.395 0.818 0.455 CB 1.172 12 residues pruned to eliminate duplicates Z: 14 17.874 1.808 0.673 0.854 0.923 0.615 CB 1.311 14 residues pruned to eliminate duplicates Z: 27 20.691 1.933 0.790 0.595 0.923 0.731 CB 1.160 27 residues pruned to eliminate duplicates Z: 6 5.927 1.662 0.575 0.813 1.000 1.000 CB 0.771 Z: 6 4.756 1.485 0.796 0.521 0.600 0.400 N 1.302 6 residues pruned to eliminate duplicates Z: 10 5.823 1.814 0.582 0.387 0.667 0.444 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 9.256 1.971 0.417 0.626 1.000 0.833 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 10.300 1.844 0.606 0.404 1.000 0.625 CB 1.361 Z: 13 7.861 1.793 0.496 0.417 0.667 0.417 CB 1.383 13 residues pruned to eliminate duplicates Z: 10 9.557 1.793 0.949 0.846 0.889 0.778 CB 0.762 Z: 7 3.839 1.833 -0.063 0.404 1.000 0.333 CB 1.010 Z: 7 3.964 1.746 0.061 0.615 0.667 0.167 N 1.175 Z: 10 6.838 1.686 0.291 0.848 1.000 1.000 CB 0.777 15 residues pruned to eliminate duplicates Z: 7 2.310 1.563 -0.161 0.493 0.667 0.667 CB 1.087 Z: 11 13.039 1.844 0.552 0.861 1.000 0.900 CB 1.058 11 residues pruned to eliminate duplicates Z: 9 5.299 1.782 0.064 0.503 1.000 0.375 CB 0.985 9 residues pruned to eliminate duplicates Z: 12 9.694 1.785 0.589 0.448 0.909 0.545 CB 1.196 12 residues pruned to eliminate duplicates Z: 7 8.699 1.710 0.456 0.838 1.000 0.833 CB 1.066 6 residues pruned to eliminate duplicates Z: 8 4.598 1.518 0.924 0.233 0.714 0.571 CB 1.136 Z: 29 14.708 1.809 0.560 0.469 0.750 0.607 CB 1.356 51 residues pruned to eliminate duplicates Z: 7 4.519 2.035 0.226 0.217 1.000 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 6.075 1.811 0.606 0.755 0.800 0.400 CB 0.931 Z: 9 4.427 1.961 0.000 0.238 0.750 0.375 N 1.442 9 residues pruned to eliminate duplicates Z: 6 3.699 1.675 0.398 0.307 0.600 0.400 CB 1.459 Z: 8 2.316 1.172 0.666 0.441 0.714 0.429 N 0.666 Z: 9 4.551 1.527 0.487 0.452 0.875 0.500 CB 0.851 Z: 8 4.619 1.881 0.319 0.402 0.714 0.429 CB 1.092 Z: 12 4.445 1.681 0.320 0.301 0.818 0.636 CB 0.922 Z: 10 5.586 1.708 0.584 0.501 0.889 0.556 CB 0.773 Using tripeptides from previous cycle as seeds Z: 7 7.838 1.742 0.982 0.816 0.833 0.667 CB 0.845 7 residues pruned to eliminate duplicates Z: 10 3.703 1.823 0.444 0.328 0.667 0.111 CB 0.849 Z: 6 9.239 1.782 0.633 0.766 1.000 0.400 CB 1.122 16 residues pruned to eliminate duplicates Z: 23 11.661 1.923 0.502 0.365 0.909 0.500 CB 1.094 23 residues pruned to eliminate duplicates Z: 9 7.745 1.989 0.581 0.293 0.875 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 18 4.125 1.747 0.196 0.126 0.706 0.294 CB 1.084 18 residues pruned to eliminate duplicates Z: 12 6.719 1.809 0.609 0.425 0.909 0.818 CB 0.828 12 residues pruned to eliminate duplicates Z: 32 12.292 1.839 0.445 0.290 0.806 0.355 CB 1.304 49 residues pruned to eliminate duplicates Z: 27 12.132 1.859 0.460 0.340 0.769 0.462 CB 1.356 27 residues pruned to eliminate duplicates Z: 22 12.606 1.902 0.532 0.366 0.905 0.619 CB 1.205 22 residues pruned to eliminate duplicates Z: 19 11.825 1.970 0.301 0.382 0.944 0.667 CB 1.305 19 residues pruned to eliminate duplicates Z: 19 9.223 1.910 0.483 0.357 0.778 0.333 CB 1.150 19 residues pruned to eliminate duplicates Z: 9 15.868 1.995 0.584 0.590 1.000 0.750 CB 1.628 9 residues pruned to eliminate duplicates Z: 8 11.699 1.907 0.549 0.635 0.857 0.429 N 1.538 8 residues pruned to eliminate duplicates Z: 11 8.313 1.914 0.479 0.458 0.700 0.600 CB 1.385 11 residues pruned to eliminate duplicates Z: 18 9.554 1.800 0.572 0.414 0.882 0.529 CB 1.015 18 residues pruned to eliminate duplicates Z: 16 10.836 1.832 0.761 0.438 0.733 0.467 CB 1.261 16 residues pruned to eliminate duplicates Z: 12 10.282 1.829 0.672 0.475 0.818 0.727 CB 1.271 12 residues pruned to eliminate duplicates Z: 24 17.266 1.967 0.438 0.574 0.957 0.739 CB 1.239 24 residues pruned to eliminate duplicates Z: 29 13.673 1.899 0.509 0.421 0.857 0.464 CB 1.143 29 residues pruned to eliminate duplicates Z: 21 15.809 1.916 0.648 0.583 0.950 0.550 CB 1.088 21 residues pruned to eliminate duplicates Z: 14 12.668 1.721 0.703 0.606 1.000 0.538 CB 1.083 14 residues pruned to eliminate duplicates Z: 18 11.642 1.898 0.707 0.462 0.765 0.529 CB 1.185 18 residues pruned to eliminate duplicates Z: 15 12.362 1.750 0.825 0.658 0.786 0.429 CB 1.137 15 residues pruned to eliminate duplicates Z: 44 18.910 1.932 0.577 0.459 0.907 0.605 CB 1.089 44 residues pruned to eliminate duplicates Z: 12 16.780 1.859 1.000 0.804 0.818 0.727 CB 1.275 12 residues pruned to eliminate duplicates Z: 15 10.760 1.929 0.482 0.675 0.857 0.571 CB 0.999 15 residues pruned to eliminate duplicates Z: 14 14.751 1.986 0.686 0.624 0.846 0.692 CB 1.285 14 residues pruned to eliminate duplicates Z: 27 17.287 1.906 0.709 0.525 0.885 0.462 CB 1.148 27 residues pruned to eliminate duplicates Z: 23 16.382 1.934 0.679 0.493 0.955 0.591 CB 1.134 23 residues pruned to eliminate duplicates Z: 47 26.604 2.004 0.593 0.585 0.913 0.609 CB 1.240 47 residues pruned to eliminate duplicates Z: 13 6.145 1.878 0.157 0.237 0.917 0.417 CB 1.209 13 residues pruned to eliminate duplicates Z: 22 11.571 1.878 0.568 0.478 0.857 0.571 CB 1.023 22 residues pruned to eliminate duplicates Z: 9 5.266 1.983 0.430 0.385 1.000 0.375 CB 0.742 9 residues pruned to eliminate duplicates Z: 19 8.873 1.935 0.121 0.412 0.833 0.333 CB 1.269 19 residues pruned to eliminate duplicates Z: 20 16.188 2.065 0.247 0.582 0.947 0.632 CB 1.407 20 residues pruned to eliminate duplicates Z: 22 14.965 1.958 0.486 0.511 0.952 0.571 CB 1.165 22 residues pruned to eliminate duplicates Z: 34 21.199 2.045 0.444 0.576 0.939 0.727 CB 1.237 34 residues pruned to eliminate duplicates Z: 16 18.239 1.948 0.546 0.769 0.933 0.667 CB 1.320 16 residues pruned to eliminate duplicates Z: 14 11.187 1.977 0.454 0.506 0.846 0.692 CB 1.268 14 residues pruned to eliminate duplicates Z: 25 18.993 2.088 0.467 0.624 0.917 0.667 CB 1.228 25 residues pruned to eliminate duplicates Z: 37 28.296 2.026 0.646 0.658 0.972 0.778 CB 1.257 37 residues pruned to eliminate duplicates Z: 23 20.233 2.069 0.529 0.685 0.955 0.773 CB 1.206 23 residues pruned to eliminate duplicates Z: 42 25.614 1.991 0.703 0.617 0.927 0.610 CB 1.139 42 residues pruned to eliminate duplicates Z: 23 19.357 2.070 0.456 0.645 0.909 0.682 CB 1.316 23 residues pruned to eliminate duplicates Z: 18 21.257 2.099 0.635 0.670 0.941 0.647 CB 1.365 18 residues pruned to eliminate duplicates Z: 25 17.934 2.016 0.580 0.604 0.917 0.667 CB 1.136 25 residues pruned to eliminate duplicates Z: 21 20.729 2.126 0.710 0.581 0.900 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 21 21.634 2.099 0.738 0.662 0.900 0.800 CB 1.268 21 residues pruned to eliminate duplicates Z: 34 23.571 2.072 0.602 0.551 0.970 0.727 CB 1.213 34 residues pruned to eliminate duplicates Z: 57 29.176 2.019 0.558 0.571 0.929 0.696 CB 1.247 57 residues pruned to eliminate duplicates Z: 22 15.032 2.011 0.550 0.518 0.857 0.619 CB 1.207 22 residues pruned to eliminate duplicates Z: 26 19.855 2.071 0.672 0.636 0.920 0.640 CB 1.097 26 residues pruned to eliminate duplicates Z: 31 24.592 2.032 0.803 0.544 0.933 0.667 CB 1.257 31 residues pruned to eliminate duplicates Z: 32 21.559 2.101 0.587 0.511 0.903 0.548 CB 1.272 32 residues pruned to eliminate duplicates Z: 34 24.788 2.047 0.621 0.569 0.939 0.667 CB 1.296 34 residues pruned to eliminate duplicates Z: 58 27.844 2.000 0.606 0.535 0.930 0.667 CB 1.193 58 residues pruned to eliminate duplicates Z: 34 20.996 2.042 0.584 0.535 0.939 0.576 CB 1.162 34 residues pruned to eliminate duplicates Z: 32 25.204 2.094 0.704 0.553 0.968 0.710 CB 1.246 32 residues pruned to eliminate duplicates Z: 57 27.796 2.012 0.692 0.544 0.911 0.643 CB 1.148 57 residues pruned to eliminate duplicates Z: 31 22.324 2.121 0.543 0.529 0.933 0.600 CB 1.296 31 residues pruned to eliminate duplicates Z: 33 21.883 2.052 0.556 0.553 0.906 0.750 CB 1.270 33 residues pruned to eliminate duplicates Z: 32 25.307 2.102 0.622 0.533 0.968 0.677 CB 1.334 32 residues pruned to eliminate duplicates Z: 16 8.192 1.631 0.193 0.391 0.933 0.600 CB 1.307 18 residues pruned to eliminate duplicates Z: 11 6.955 1.705 0.242 0.785 1.000 0.800 CB 0.808 11 residues pruned to eliminate duplicates Z: 19 6.641 1.661 0.326 0.324 0.778 0.167 CB 1.108 19 residues pruned to eliminate duplicates Z: 46 24.740 1.926 0.560 0.543 0.933 0.689 CB 1.260 47 residues pruned to eliminate duplicates Z: 7 7.078 1.668 0.337 0.779 1.000 0.667 O 1.013 7 residues pruned to eliminate duplicates Z: 9 8.357 1.747 0.258 0.660 0.875 0.625 CB 1.324 17 residues pruned to eliminate duplicates Z: 8 7.864 1.688 0.114 0.769 1.000 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 13 7.640 1.664 0.309 0.641 0.833 0.500 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 7.040 1.689 0.386 0.669 0.889 0.778 CB 0.965 8 residues pruned to eliminate duplicates Z: 9 6.429 1.761 0.292 0.737 0.875 0.625 CB 0.923 10 residues pruned to eliminate duplicates Z: 22 15.300 1.731 0.522 0.683 0.952 0.619 CB 1.124 7 residues pruned to eliminate duplicates Z: 11 7.148 1.801 0.109 0.580 1.000 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 15 8.891 1.753 0.241 0.389 0.929 0.500 O 1.323 15 residues pruned to eliminate duplicates Z: 17 9.424 1.718 0.399 0.570 0.875 0.562 CB 1.047 17 residues pruned to eliminate duplicates Z: 13 12.107 1.824 0.658 0.527 0.833 0.417 O 1.351 13 residues pruned to eliminate duplicates Z: 13 10.555 1.857 0.513 0.451 0.750 0.417 CB 1.521 13 residues pruned to eliminate duplicates Z: 11 13.175 1.891 0.545 0.639 0.900 0.500 CB 1.391 11 residues pruned to eliminate duplicates Z: 14 16.654 1.852 0.563 0.744 0.923 0.692 O 1.389 14 residues pruned to eliminate duplicates Z: 14 16.949 1.838 0.397 0.776 1.000 0.769 O 1.434 13 residues pruned to eliminate duplicates Z: 10 12.276 1.881 0.495 0.768 0.889 0.778 O 1.291 10 residues pruned to eliminate duplicates Z: 14 18.734 1.914 0.654 0.754 0.923 0.692 CB 1.418 14 residues pruned to eliminate duplicates Z: 13 20.821 1.885 0.781 0.874 0.917 0.750 O 1.421 13 residues pruned to eliminate duplicates Z: 12 20.904 1.894 0.637 0.840 1.000 0.727 CB 1.516 12 residues pruned to eliminate duplicates Z: 18 16.528 1.837 0.777 0.597 0.824 0.471 CB 1.359 18 residues pruned to eliminate duplicates Z: 29 32.714 1.944 0.989 0.660 0.929 0.571 CB 1.484 29 residues pruned to eliminate duplicates Z: 8 7.983 1.708 0.673 0.386 0.857 0.571 O 1.391 Z: 7 7.677 1.715 0.814 0.416 0.833 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 8.636 2.023 0.700 0.293 1.000 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 14 7.043 1.576 0.297 0.783 0.923 0.846 CB 0.808 7 residues pruned to eliminate duplicates Z: 6 7.704 1.715 0.511 0.857 1.000 0.800 CB 0.979 6 residues pruned to eliminate duplicates Z: 10 6.434 1.691 0.143 0.651 0.778 0.778 CB 1.240 9 residues pruned to eliminate duplicates Z: 14 9.823 1.591 0.379 0.901 1.000 0.923 CB 0.886 12 residues pruned to eliminate duplicates Z: 9 7.773 1.581 0.486 0.823 0.875 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 12 6.392 1.517 0.469 0.527 0.909 0.545 CB 0.926 12 residues pruned to eliminate duplicates Z: 10 6.148 1.646 0.577 0.558 0.889 0.667 CB 0.840 10 residues pruned to eliminate duplicates Z: 6 9.649 1.654 0.815 0.876 1.000 1.000 CB 1.044 6 residues pruned to eliminate duplicates Z: 17 9.600 1.602 0.366 0.640 0.875 0.625 CB 1.100 17 residues pruned to eliminate duplicates Z: 8 7.946 1.547 0.624 0.841 0.857 0.571 CB 1.040 9 residues pruned to eliminate duplicates Z: 15 10.612 1.549 0.549 0.796 0.857 0.500 CB 1.064 14 residues pruned to eliminate duplicates Z: 15 10.852 1.568 0.461 0.842 0.929 0.857 CB 1.016 14 residues pruned to eliminate duplicates Z: 14 10.771 1.549 0.666 0.870 1.000 0.769 CB 0.845 14 residues pruned to eliminate duplicates Z: 6 6.305 1.515 0.792 0.755 1.000 0.600 CB 0.827 6 residues pruned to eliminate duplicates Z: 14 11.968 1.608 0.644 0.848 0.923 0.692 CB 1.009 14 residues pruned to eliminate duplicates Z: 11 3.737 1.374 0.519 0.532 0.800 0.400 CB 0.686 11 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 89 B: 8 C: 18 D: 7 CC for partial structure against native data = 32.96 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.676, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.809, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.973, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 1.012, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 1.038, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 1.054, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 1.066, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 1.074, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 1.081, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 1.085, Connect. = 0.807 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.10 - 4.77 - 4.14 - 3.75 - 3.47 - 3.26 - 3.09 - 2.95 - 2.83 - 2.71 0.726 0.759 0.764 0.787 0.812 0.765 0.687 0.618 0.676 0.613 0.822 0.873 0.872 0.907 0.928 0.900 0.828 0.762 0.830 0.772 N 966 974 970 961 977 962 970 984 963 933 Estimated mean FOM = 0.721 Pseudo-free CC = 73.82 % Best trace (cycle 3 with CC 34.46%) was saved as ./1vk9-2.7-parrot-noncs/1vk9-2.7-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 1.9 - FFTs and peak-searches 6.7 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 128.3 - Tripeptide search 1181.9 - Chain tracing 0.0 - NCS analysis 4.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:22:40 Total time: 1323.92 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 22.17 Used memory is bytes: 10074976