null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:32:33 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-hancs/1vk9-2.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.ins Phases from ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.phi Native data from ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.hkl Listing output to ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.lst Phases output to ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.phs Poly-Ala trace output to ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 62 2 2 Allowed origin shift code: 10 9660 Reflections read from file ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.phi 9660 Reflections read from file ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.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 = 0.300, Contrast = 0.602, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.683, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.938, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 1.045, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 1.109, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 1.148, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 1.169, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 1.187, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 1.196, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 1.205, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 666 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 144 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.944 1.772 0.357 0.224 0.857 0.429 CB 0.999 B: 15 24.672 1.945 1.102 0.613 0.929 0.714 CB 1.561 C: 13 20.902 1.887 0.809 0.865 1.000 0.750 CB 1.295 D: 15 24.267 1.794 0.913 0.841 1.000 0.714 O 1.410 E: 11 10.168 1.704 0.891 0.433 0.700 0.300 CB 1.528 11 residues pruned to eliminate duplicates F: 14 17.568 1.768 0.852 0.775 0.846 0.769 O 1.379 14 residues pruned to eliminate duplicates G: 41 20.413 1.873 0.788 0.557 0.825 0.600 CB 1.105 40 residues pruned to eliminate duplicates H: 7 9.537 1.893 0.598 0.579 0.833 0.500 CB 1.432 I: 9 7.448 1.771 0.680 0.446 0.750 0.375 CB 1.247 J: 14 24.810 1.918 0.978 0.837 1.000 0.769 CB 1.356 14 residues pruned to eliminate duplicates K: 8 7.751 1.817 1.159 0.205 0.714 0.571 CB 1.482 L: 11 20.035 1.819 0.828 0.884 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates M: 11 13.723 1.641 0.821 0.857 0.900 0.500 CB 1.188 N: 9 2.767 1.525 0.287 0.229 0.625 0.250 CB 1.093 O: 15 18.446 1.794 0.837 0.827 0.857 0.643 CB 1.315 15 residues pruned to eliminate duplicates P: 8 9.698 1.781 0.969 0.560 0.714 0.571 O 1.380 9 residues pruned to eliminate duplicates Q: 6 3.165 1.764 0.195 0.359 0.600 0.400 CB 1.303 R: 11 17.159 1.835 0.774 0.842 1.000 0.700 CB 1.242 11 residues pruned to eliminate duplicates S: 13 12.101 1.870 1.129 0.355 0.750 0.667 CB 1.368 10 residues pruned to eliminate duplicates T: 12 17.860 1.787 0.810 0.894 1.000 0.909 CB 1.194 8 residues pruned to eliminate duplicates U: 9 9.557 1.797 0.472 0.405 0.875 0.625 O 1.613 7 residues pruned to eliminate duplicates V: 13 19.113 1.791 0.948 0.859 0.917 0.583 CB 1.269 12 residues pruned to eliminate duplicates W: 11 9.443 1.743 0.377 0.699 1.000 0.800 CB 1.038 X: 19 19.284 1.919 0.809 0.599 0.833 0.667 CB 1.430 19 residues pruned to eliminate duplicates Y: 9 5.404 1.590 0.600 0.391 0.750 0.250 C 1.123 Z: 12 17.640 1.723 0.943 0.831 0.909 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 7 2.292 1.328 0.392 0.337 0.667 0.500 CB 0.907 Z: 8 7.645 1.734 0.875 0.482 0.714 0.429 O 1.267 8 residues pruned to eliminate duplicates Z: 15 19.297 1.827 0.903 0.786 0.929 0.786 CB 1.242 15 residues pruned to eliminate duplicates Z: 12 10.005 1.755 0.721 0.434 0.818 0.636 N 1.307 7 residues pruned to eliminate duplicates Z: 6 6.904 1.945 0.591 0.483 0.800 0.600 CB 1.270 Z: 13 17.017 1.841 0.996 0.861 0.917 0.583 CB 1.072 13 residues pruned to eliminate duplicates Z: 14 24.922 1.979 0.995 0.733 0.923 0.769 CB 1.537 14 residues pruned to eliminate duplicates Z: 7 2.236 1.368 0.415 0.332 0.833 0.167 CB 0.680 Z: 10 3.894 1.776 0.106 0.620 0.778 0.667 CB 0.759 9 residues pruned to eliminate duplicates 7 1.729 1.639 0.657 0.083 0.333 0.167 N 1.338 ? Z: 19 15.807 1.932 0.635 0.573 0.833 0.611 CB 1.319 19 residues pruned to eliminate duplicates Z: 9 6.100 1.718 0.562 0.326 0.750 0.500 CB 1.298 9 residues pruned to eliminate duplicates Z: 15 12.404 1.815 0.744 0.421 0.786 0.714 CB 1.447 15 residues pruned to eliminate duplicates Z: 6 5.305 1.694 0.632 0.756 0.600 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 10 9.005 1.591 0.600 0.774 0.889 0.667 CB 1.041 Z: 17 19.934 1.871 1.003 0.525 0.875 0.688 CB 1.483 17 residues pruned to eliminate duplicates Z: 19 18.029 1.694 0.770 0.697 0.833 0.500 CB 1.421 15 residues pruned to eliminate duplicates Z: 7 3.681 1.553 0.280 0.641 0.833 0.333 CB 0.795 Z: 15 13.592 1.847 0.857 0.419 0.786 0.786 CB 1.467 15 residues pruned to eliminate duplicates Z: 8 10.761 1.782 0.245 0.757 1.000 0.714 CB 1.458 9 residues pruned to eliminate duplicates Z: 10 17.669 1.735 0.658 0.891 1.000 0.889 O 1.472 11 residues pruned to eliminate duplicates Z: 17 6.111 1.633 0.549 0.265 0.688 0.500 CB 1.149 Z: 11 3.222 1.597 0.326 0.251 0.700 0.600 CB 0.915 Z: 6 3.986 1.667 0.648 0.100 1.000 0.600 CB 1.082 Z: 11 15.259 1.700 0.621 0.880 0.900 0.600 CB 1.410 11 residues pruned to eliminate duplicates Z: 10 6.662 1.666 -0.079 0.589 1.000 0.556 CB 1.329 29 residues pruned to eliminate duplicates Z: 12 6.928 1.762 0.635 0.411 0.727 0.545 CB 1.095 12 residues pruned to eliminate duplicates Z: 16 13.583 1.583 0.517 0.795 1.000 0.667 CB 1.128 10 residues pruned to eliminate duplicates Z: 22 8.785 1.597 0.336 0.409 0.857 0.429 CB 1.153 22 residues pruned to eliminate duplicates 6 1.511 1.336 0.315 0.279 0.800 0.400 CB 0.617 ? Z: 6 5.631 1.550 0.646 0.731 1.000 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 10 12.418 1.714 0.517 0.841 0.889 0.889 O 1.336 9 residues pruned to eliminate duplicates Z: 10 7.704 1.646 0.206 0.523 1.000 0.444 CB 1.265 10 residues pruned to eliminate duplicates Z: 16 17.425 1.589 0.770 0.874 1.000 0.867 CB 1.164 16 residues pruned to eliminate duplicates Z: 7 5.498 1.851 0.269 0.464 0.833 0.500 CB 1.189 Z: 7 3.387 1.727 0.168 0.499 0.667 0.333 CB 1.029 Z: 16 22.601 1.792 0.755 0.843 0.933 0.800 CB 1.480 16 residues pruned to eliminate duplicates Z: 11 19.071 1.819 0.873 0.895 1.000 0.900 CB 1.269 11 residues pruned to eliminate duplicates Z: 6 2.294 1.483 0.623 0.267 0.600 0.400 CB 0.927 Z: 15 8.081 1.732 1.076 0.251 0.714 0.357 CB 1.120 15 residues pruned to eliminate duplicates Z: 16 9.571 1.519 0.437 0.767 0.933 0.667 CB 0.957 16 residues pruned to eliminate duplicates Z: 12 12.284 1.616 0.593 0.818 0.909 0.818 O 1.202 11 residues pruned to eliminate duplicates Z: 9 12.366 1.890 0.898 0.836 0.875 0.875 CB 1.042 9 residues pruned to eliminate duplicates Z: 8 4.178 1.623 0.377 0.323 0.714 0.286 N 1.201 Z: 6 2.155 1.327 0.337 0.315 0.800 0.400 CB 0.833 Z: 14 7.252 1.427 0.648 0.435 0.692 0.538 N 1.322 Z: 9 3.948 1.576 0.289 0.387 0.875 0.375 CB 0.885 125 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 34 D: 13 E: 11 F: 14 G: 19 H: 6 I: 13 CC for partial structure against native data = 32.46 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.827, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.993, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 1.040, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 1.074, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 1.092, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 1.109, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 1.117, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 1.126, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 1.129, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 651 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 59 30.912 1.989 0.652 0.552 0.914 0.603 CB 1.285 B: 10 7.715 1.776 0.388 0.498 0.778 0.667 CB 1.344 10 residues pruned to eliminate duplicates C: 14 27.093 2.017 0.848 0.896 1.000 0.846 CB 1.445 14 residues pruned to eliminate duplicates D: 24 17.944 1.937 0.607 0.546 0.870 0.696 CB 1.321 24 residues pruned to eliminate duplicates E: 9 3.270 1.809 0.716 0.181 0.500 0.250 CB 1.094 F: 14 19.769 1.965 0.650 0.846 1.000 0.923 CB 1.256 14 residues pruned to eliminate duplicates G: 18 6.063 1.708 0.622 0.275 0.588 0.235 CB 1.165 H: 7 3.077 1.807 -0.226 0.241 0.833 0.500 CB 1.454 7 residues pruned to eliminate duplicates I: 14 20.374 1.945 0.822 0.790 0.846 0.692 CB 1.461 J: 10 9.456 1.785 0.424 0.802 1.000 0.556 CB 0.953 K: 12 9.951 1.851 0.495 0.326 0.818 0.364 N 1.605 11 residues pruned to eliminate duplicates L: 13 10.651 1.858 0.533 0.448 0.750 0.500 CB 1.518 13 residues pruned to eliminate duplicates M: 40 25.921 1.991 0.764 0.619 0.897 0.692 CB 1.177 40 residues pruned to eliminate duplicates N: 22 18.121 2.032 0.687 0.572 0.857 0.667 CB 1.255 22 residues pruned to eliminate duplicates O: 12 25.450 2.076 0.791 0.891 1.000 0.909 CB 1.484 12 residues pruned to eliminate duplicates P: 56 28.687 1.883 0.728 0.476 0.891 0.582 CB 1.367 53 residues pruned to eliminate duplicates Q: 8 9.008 2.017 0.484 0.496 0.857 0.714 CB 1.332 8 residues pruned to eliminate duplicates R: 13 24.640 2.062 0.675 0.897 1.000 0.917 CB 1.474 13 residues pruned to eliminate duplicates S: 15 24.816 1.957 0.690 0.897 1.000 0.929 CB 1.436 15 residues pruned to eliminate duplicates T: 13 23.433 1.895 0.892 0.877 0.917 0.750 O 1.494 13 residues pruned to eliminate duplicates U: 10 11.970 1.863 0.377 0.771 1.000 0.778 CB 1.223 10 residues pruned to eliminate duplicates 6 1.403 1.449 0.446 0.298 0.600 0.600 CB 0.625 ? V: 13 17.238 1.959 0.589 0.823 0.833 0.583 CB 1.450 13 residues pruned to eliminate duplicates W: 14 20.380 1.822 0.750 0.844 0.923 0.692 CB 1.429 14 residues pruned to eliminate duplicates X: 7 2.457 1.701 0.084 0.216 0.667 0.333 O 1.140 Y: 12 13.217 1.747 0.622 0.904 1.000 0.818 CB 1.001 12 residues pruned to eliminate duplicates Z: 6 12.465 1.675 0.807 0.778 1.000 0.800 O 1.442 9 residues pruned to eliminate duplicates Z: 11 5.839 1.919 0.783 0.334 0.600 0.600 CB 1.079 11 residues pruned to eliminate duplicates Z: 12 8.202 1.962 0.402 0.399 0.818 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 38 18.525 1.955 0.688 0.532 0.784 0.486 CB 1.141 38 residues pruned to eliminate duplicates Z: 15 18.211 1.733 0.716 0.812 0.929 0.571 CB 1.344 15 residues pruned to eliminate duplicates Z: 6 2.845 1.665 0.269 0.327 0.600 0.400 N 1.213 Z: 7 6.025 1.758 0.748 0.295 0.833 0.333 CB 1.209 7 residues pruned to eliminate duplicates Z: 13 12.100 1.629 0.403 0.829 1.000 0.833 O 1.150 Z: 10 5.253 1.793 0.248 0.223 0.889 0.556 CB 1.218 Z: 14 15.185 1.701 0.537 0.884 1.000 0.923 CB 1.163 13 residues pruned to eliminate duplicates Z: 15 25.147 1.831 0.826 0.894 1.000 0.786 CB 1.443 15 residues pruned to eliminate duplicates Z: 46 31.081 2.001 0.759 0.584 0.911 0.711 CB 1.332 46 residues pruned to eliminate duplicates Z: 13 12.229 1.699 0.338 0.888 1.000 0.917 O 1.118 13 residues pruned to eliminate duplicates Z: 15 25.356 2.047 0.791 0.887 1.000 0.786 CB 1.333 15 residues pruned to eliminate duplicates Z: 6 3.749 1.346 0.531 0.551 0.800 0.600 CB 0.968 Z: 13 8.627 1.765 0.585 0.555 0.833 0.750 CB 1.013 Z: 11 6.733 1.982 0.131 0.351 0.800 0.600 CB 1.395 11 residues pruned to eliminate duplicates Z: 13 19.477 1.837 0.662 0.776 0.917 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 33 21.218 1.878 0.568 0.512 0.812 0.562 CB 1.550 33 residues pruned to eliminate duplicates Z: 9 9.697 1.762 0.559 0.798 0.875 0.750 CB 1.098 9 residues pruned to eliminate duplicates Z: 11 15.688 1.964 0.793 0.908 1.000 0.800 CB 1.000 11 residues pruned to eliminate duplicates Z: 9 9.222 1.853 0.190 0.781 0.875 0.875 CB 1.319 Z: 9 3.693 1.813 0.361 0.321 0.750 0.500 CB 0.859 9 residues pruned to eliminate duplicates Z: 13 21.552 1.827 0.964 0.800 1.000 0.750 CB 1.334 13 residues pruned to eliminate duplicates Z: 11 5.293 1.947 0.424 0.883 1.000 0.900 CB 0.437 11 residues pruned to eliminate duplicates Z: 9 3.650 1.618 0.599 0.270 0.625 0.250 CB 1.036 Z: 8 2.251 1.557 0.345 0.503 0.714 0.429 CB 0.567 Z: 15 15.761 1.719 0.440 0.896 1.000 0.786 CB 1.219 14 residues pruned to eliminate duplicates Z: 12 11.421 1.636 0.330 0.891 0.909 0.818 CB 1.252 Z: 7 8.663 1.793 0.824 0.415 0.833 0.333 N 1.417 Z: 14 17.632 1.718 0.543 0.911 1.000 0.923 CB 1.308 15 residues pruned to eliminate duplicates Z: 8 7.397 1.677 0.292 0.459 1.000 0.429 CB 1.345 Z: 13 4.468 1.710 0.272 0.307 0.667 0.500 CB 1.102 Z: 10 9.516 1.746 0.527 0.873 0.889 0.333 CB 0.975 10 residues pruned to eliminate duplicates Z: 33 21.849 2.009 0.647 0.615 0.906 0.750 CB 1.155 33 residues pruned to eliminate duplicates Z: 7 7.341 1.825 0.979 0.380 0.833 0.667 CB 1.132 Z: 13 13.019 1.962 0.676 0.594 0.833 0.500 CB 1.254 13 residues pruned to eliminate duplicates Z: 12 6.557 1.866 0.744 0.187 0.636 0.455 CB 1.389 12 residues pruned to eliminate duplicates Z: 10 6.876 1.747 0.847 0.487 0.778 0.333 CB 0.926 Z: 8 10.492 1.870 0.461 0.859 0.857 0.714 CB 1.246 25 residues pruned to eliminate duplicates Z: 7 5.912 1.883 0.320 0.406 1.000 0.667 CB 1.072 Z: 22 7.992 1.672 0.443 0.354 0.762 0.476 CB 1.111 22 residues pruned to eliminate duplicates Z: 6 3.222 1.450 -0.058 0.729 0.800 0.200 C 1.074 6 residues pruned to eliminate duplicates Z: 10 6.881 1.751 0.247 0.552 0.778 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 13 8.060 1.656 0.483 0.427 0.750 0.500 N 1.363 6 residues pruned to eliminate duplicates Z: 6 5.938 1.589 0.458 0.685 0.800 0.800 N 1.210 6 residues pruned to eliminate duplicates Z: 9 7.633 1.711 0.548 0.533 0.875 0.625 CB 1.127 Z: 33 26.304 2.001 0.762 0.538 0.938 0.688 CB 1.355 33 residues pruned to eliminate duplicates Z: 9 11.152 1.688 0.635 0.604 1.000 0.750 O 1.295 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 3.336 1.758 0.630 0.096 0.700 0.300 CB 0.883 11 residues pruned to eliminate duplicates Z: 13 5.375 1.767 0.595 0.209 0.667 0.500 CB 1.165 13 residues pruned to eliminate duplicates Z: 10 5.670 1.738 0.849 0.188 0.889 0.556 CB 0.962 10 residues pruned to eliminate duplicates Z: 7 3.581 1.889 0.565 0.219 0.667 0.333 CB 1.032 Z: 6 6.258 1.553 0.628 0.333 1.000 0.600 CA 1.329 6 residues pruned to eliminate duplicates Z: 12 9.752 1.831 0.786 0.397 0.636 0.455 CB 1.575 12 residues pruned to eliminate duplicates Z: 25 10.485 1.856 0.555 0.391 0.750 0.500 CB 1.110 25 residues pruned to eliminate duplicates Z: 9 5.563 1.744 0.187 0.361 0.750 0.375 O 1.471 9 residues pruned to eliminate duplicates Z: 13 10.789 1.723 0.605 0.722 1.000 0.750 CB 0.922 13 residues pruned to eliminate duplicates Z: 10 10.366 1.896 0.651 0.791 0.889 0.889 CB 0.963 10 residues pruned to eliminate duplicates Z: 22 13.806 1.908 0.580 0.498 0.762 0.619 CB 1.315 22 residues pruned to eliminate duplicates Z: 23 17.376 1.927 0.667 0.504 0.864 0.591 CB 1.331 23 residues pruned to eliminate duplicates Z: 20 14.431 1.925 0.649 0.427 0.789 0.316 CB 1.425 20 residues pruned to eliminate duplicates Z: 10 12.301 1.966 0.875 0.732 0.889 0.778 CB 1.016 10 residues pruned to eliminate duplicates Z: 8 15.256 2.108 0.835 0.704 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 9 11.497 2.021 0.886 0.666 0.875 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 12 13.021 1.816 0.998 0.752 0.909 0.545 CB 0.951 12 residues pruned to eliminate duplicates Z: 17 20.059 2.028 0.914 0.602 0.875 0.812 CB 1.340 17 residues pruned to eliminate duplicates Z: 26 19.720 1.989 0.597 0.507 0.880 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 20 20.972 1.962 0.710 0.612 0.947 0.737 CB 1.361 20 residues pruned to eliminate duplicates Z: 25 16.860 1.973 0.654 0.541 0.792 0.667 CB 1.280 25 residues pruned to eliminate duplicates Z: 18 21.904 1.997 0.805 0.667 1.000 0.824 CB 1.264 18 residues pruned to eliminate duplicates Z: 35 19.656 1.935 0.654 0.437 0.853 0.529 CB 1.317 35 residues pruned to eliminate duplicates Z: 13 11.021 1.967 0.548 0.333 0.917 0.500 CB 1.369 13 residues pruned to eliminate duplicates Z: 15 9.041 1.954 0.194 0.277 0.857 0.500 CB 1.554 15 residues pruned to eliminate duplicates Z: 12 9.046 1.902 0.265 0.470 0.909 0.727 CB 1.286 12 residues pruned to eliminate duplicates Z: 27 16.705 1.977 0.550 0.481 0.885 0.731 CB 1.233 27 residues pruned to eliminate duplicates Z: 12 10.539 1.942 0.404 0.481 0.909 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 13 10.169 1.999 0.250 0.383 1.000 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 37 23.432 1.976 0.490 0.538 0.972 0.667 CB 1.314 37 residues pruned to eliminate duplicates Z: 37 19.966 1.933 0.539 0.549 0.889 0.694 CB 1.199 37 residues pruned to eliminate duplicates Z: 34 24.638 1.969 0.782 0.614 0.909 0.697 CB 1.208 34 residues pruned to eliminate duplicates Z: 47 25.921 1.955 0.574 0.519 0.935 0.696 CB 1.303 47 residues pruned to eliminate duplicates Z: 24 14.469 1.915 0.649 0.507 0.783 0.478 CB 1.212 24 residues pruned to eliminate duplicates Z: 24 13.718 1.959 0.652 0.490 0.783 0.609 CB 1.140 24 residues pruned to eliminate duplicates Z: 34 27.206 2.024 0.755 0.629 0.909 0.788 CB 1.299 34 residues pruned to eliminate duplicates Z: 19 17.440 2.006 0.586 0.590 0.944 0.500 CB 1.256 19 residues pruned to eliminate duplicates Z: 41 33.548 2.094 0.780 0.557 0.925 0.750 CB 1.456 41 residues pruned to eliminate duplicates Z: 22 20.765 1.889 0.684 0.572 0.905 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 26 19.396 1.972 0.570 0.530 0.920 0.640 CB 1.323 26 residues pruned to eliminate duplicates Z: 22 12.891 1.882 0.641 0.498 0.714 0.524 CB 1.277 22 residues pruned to eliminate duplicates Z: 21 10.674 1.818 0.560 0.432 0.700 0.300 CB 1.290 21 residues pruned to eliminate duplicates Z: 15 19.569 1.979 0.664 0.755 0.857 0.571 O 1.476 15 residues pruned to eliminate duplicates Z: 15 24.057 1.870 0.785 0.795 1.000 0.786 CB 1.486 15 residues pruned to eliminate duplicates Z: 20 23.251 1.909 0.839 0.581 0.895 0.474 N 1.571 20 residues pruned to eliminate duplicates Z: 17 20.133 1.853 0.594 0.723 0.938 0.625 CB 1.486 17 residues pruned to eliminate duplicates Z: 61 29.302 1.922 0.618 0.586 0.867 0.683 CB 1.292 61 residues pruned to eliminate duplicates Z: 23 14.310 1.719 0.472 0.515 0.818 0.455 N 1.452 23 residues pruned to eliminate duplicates Z: 16 24.108 1.869 0.769 0.780 0.933 0.667 O 1.577 16 residues pruned to eliminate duplicates Z: 15 21.339 1.969 0.761 0.797 0.857 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 16 16.193 1.722 0.782 0.642 0.867 0.400 CB 1.376 16 residues pruned to eliminate duplicates Z: 10 10.568 1.852 0.412 0.709 0.889 0.444 CB 1.254 17 residues pruned to eliminate duplicates Z: 23 10.927 1.722 0.799 0.373 0.773 0.500 CB 1.114 23 residues pruned to eliminate duplicates Z: 7 10.090 1.680 0.508 0.688 1.000 0.833 O 1.369 Z: 10 12.986 1.861 0.491 0.781 1.000 0.667 CB 1.218 17 residues pruned to eliminate duplicates Z: 8 7.605 1.883 0.124 0.810 0.857 0.857 CB 1.210 Z: 13 9.060 1.704 0.432 0.704 1.000 0.583 CB 0.891 21 residues pruned to eliminate duplicates Z: 12 10.565 1.794 0.589 0.589 0.818 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 6 5.476 1.739 0.798 0.556 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 37 22.380 2.005 0.664 0.586 0.833 0.528 CB 1.235 37 residues pruned to eliminate duplicates Z: 19 22.215 2.079 0.843 0.522 0.944 0.611 CB 1.416 19 residues pruned to eliminate duplicates Z: 27 22.758 2.063 0.700 0.567 0.923 0.615 CB 1.292 27 residues pruned to eliminate duplicates Z: 31 27.339 2.070 0.877 0.544 0.867 0.833 CB 1.421 31 residues pruned to eliminate duplicates Z: 23 20.081 2.012 0.481 0.548 0.864 0.500 CB 1.587 23 residues pruned to eliminate duplicates Z: 32 23.757 1.994 0.681 0.505 0.903 0.613 CB 1.402 32 residues pruned to eliminate duplicates Z: 13 8.927 1.822 0.430 0.335 0.917 0.583 N 1.293 13 residues pruned to eliminate duplicates Z: 22 21.438 1.985 0.933 0.478 0.857 0.619 CB 1.454 22 residues pruned to eliminate duplicates Z: 48 30.222 1.989 0.627 0.583 0.957 0.787 CB 1.313 48 residues pruned to eliminate duplicates Z: 32 27.688 2.022 0.726 0.537 0.968 0.677 CB 1.419 32 residues pruned to eliminate duplicates Z: 44 34.280 2.058 0.819 0.566 0.930 0.860 CB 1.408 44 residues pruned to eliminate duplicates Z: 55 32.188 2.025 0.654 0.559 0.907 0.704 CB 1.361 55 residues pruned to eliminate duplicates Z: 13 7.951 1.785 0.611 0.278 0.750 0.500 CB 1.367 17 residues pruned to eliminate duplicates Z: 17 14.019 1.643 0.411 0.807 0.938 0.812 CB 1.233 14 residues pruned to eliminate duplicates Z: 15 14.026 1.690 0.291 0.913 1.000 1.000 CB 1.217 15 residues pruned to eliminate duplicates Z: 35 15.350 1.753 0.380 0.451 0.912 0.618 CB 1.255 40 residues pruned to eliminate duplicates Z: 15 16.712 1.707 0.498 0.907 1.000 0.929 CB 1.242 15 residues pruned to eliminate duplicates Z: 18 9.552 1.770 0.391 0.394 0.824 0.529 CB 1.278 18 residues pruned to eliminate duplicates Z: 26 10.968 1.698 0.455 0.463 0.840 0.440 CB 1.098 26 residues pruned to eliminate duplicates Z: 20 9.634 1.683 0.314 0.576 0.789 0.632 CB 1.177 20 residues pruned to eliminate duplicates Z: 25 11.791 1.670 0.409 0.565 0.833 0.542 CB 1.152 21 residues pruned to eliminate duplicates Z: 16 15.970 1.604 0.610 0.930 1.000 0.867 CB 1.117 16 residues pruned to eliminate duplicates Z: 26 16.089 1.722 0.542 0.576 0.960 0.640 CB 1.173 29 residues pruned to eliminate duplicates Z: 15 14.444 1.695 0.465 0.871 0.929 0.857 CB 1.221 15 residues pruned to eliminate duplicates Z: 8 9.597 1.614 0.790 0.844 0.857 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 23 16.065 1.724 0.674 0.644 0.909 0.545 CB 1.141 23 residues pruned to eliminate duplicates Z: 13 16.385 1.742 0.646 0.790 1.000 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 16 8.443 1.622 0.537 0.719 0.800 0.533 CB 0.896 16 residues pruned to eliminate duplicates Z: 7 3.892 1.735 0.032 0.364 0.833 0.500 CB 1.232 Z: 6 3.368 1.620 0.255 0.459 0.600 0.600 N 1.286 5 residues pruned to eliminate duplicates Z: 11 11.168 1.641 0.424 0.906 1.000 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 12 9.423 1.742 0.457 0.580 0.909 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 11 5.560 1.763 0.150 0.349 0.800 0.500 CB 1.278 11 residues pruned to eliminate duplicates Z: 18 7.304 1.574 0.552 0.458 0.824 0.412 CB 0.919 13 residues pruned to eliminate duplicates Z: 12 11.665 1.699 0.398 0.830 1.000 0.818 CB 1.114 12 residues pruned to eliminate duplicates Z: 14 9.682 1.716 0.482 0.664 0.846 0.538 CB 1.072 14 residues pruned to eliminate duplicates Z: 16 8.505 1.680 0.348 0.557 0.867 0.667 CB 1.058 16 residues pruned to eliminate duplicates Z: 16 10.261 1.761 0.358 0.561 1.000 0.667 CB 1.045 20 residues pruned to eliminate duplicates Z: 11 12.668 1.737 0.400 0.861 1.000 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 14.424 1.830 0.564 0.916 1.000 1.000 CB 1.186 10 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 13 D: 17 E: 94 CC for partial structure against native data = 35.62 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.831, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 1.022, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 1.071, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 1.103, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 1.120, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 1.134, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 1.140, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 1.146, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 1.146, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 644 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 138 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 72 31.215 1.935 0.705 0.479 0.915 0.648 CB 1.253 B: 13 30.583 2.114 0.957 0.885 1.000 0.833 CB 1.541 13 residues pruned to eliminate duplicates C: 13 27.607 2.067 0.797 0.896 1.000 0.833 CB 1.537 13 residues pruned to eliminate duplicates D: 59 29.682 2.011 0.738 0.512 0.914 0.724 CB 1.206 59 residues pruned to eliminate duplicates E: 24 17.141 1.993 0.765 0.439 0.739 0.522 CB 1.464 24 residues pruned to eliminate duplicates F: 14 22.213 2.072 0.506 0.848 1.000 0.615 CB 1.465 14 residues pruned to eliminate duplicates G: 24 18.366 1.905 0.635 0.548 0.870 0.565 CB 1.349 20 residues pruned to eliminate duplicates H: 28 17.633 1.961 0.626 0.535 0.852 0.667 CB 1.208 28 residues pruned to eliminate duplicates I: 13 25.513 2.066 0.697 0.908 1.000 0.917 CB 1.491 13 residues pruned to eliminate duplicates J: 23 19.092 2.036 0.635 0.511 0.864 0.591 CB 1.400 23 residues pruned to eliminate duplicates K: 11 21.625 1.899 1.195 0.875 1.000 0.900 CB 1.193 11 residues pruned to eliminate duplicates L: 11 5.823 1.660 0.672 0.204 0.700 0.400 CB 1.346 M: 15 21.067 1.980 0.689 0.845 0.857 0.786 CB 1.461 15 residues pruned to eliminate duplicates N: 16 8.436 1.792 0.376 0.388 0.800 0.533 CB 1.243 16 residues pruned to eliminate duplicates O: 25 14.930 1.777 0.742 0.332 0.875 0.458 CB 1.353 25 residues pruned to eliminate duplicates P: 10 6.911 1.838 0.239 0.345 0.778 0.222 O 1.539 10 residues pruned to eliminate duplicates Q: 11 4.386 1.652 0.421 0.300 0.800 0.500 CB 0.924 R: 14 25.735 2.012 0.641 0.866 1.000 0.692 CB 1.583 14 residues pruned to eliminate duplicates S: 14 22.919 1.984 0.654 0.808 1.000 0.692 CB 1.481 14 residues pruned to eliminate duplicates T: 15 21.885 1.910 0.544 0.863 1.000 0.929 CB 1.455 U: 10 4.605 1.801 0.521 0.290 0.778 0.556 CB 0.912 V: 9 3.395 1.649 0.100 0.221 0.750 0.500 CB 1.224 W: 8 4.966 1.898 0.338 0.502 0.857 0.714 CB 0.860 X: 27 12.444 1.794 0.514 0.319 0.846 0.538 CB 1.298 27 residues pruned to eliminate duplicates Y: 14 26.001 1.948 0.803 0.842 1.000 0.769 CB 1.531 15 residues pruned to eliminate duplicates Z: 65 28.501 1.947 0.556 0.521 0.938 0.672 CB 1.229 65 residues pruned to eliminate duplicates Z: 12 8.080 1.734 0.423 0.462 0.818 0.455 CB 1.254 9 residues pruned to eliminate duplicates Z: 23 12.249 1.841 0.724 0.340 0.773 0.364 CB 1.267 23 residues pruned to eliminate duplicates Z: 30 19.041 1.912 0.649 0.535 0.862 0.690 CB 1.256 30 residues pruned to eliminate duplicates Z: 14 27.048 1.937 1.054 0.901 1.000 0.769 CB 1.346 14 residues pruned to eliminate duplicates Z: 13 13.943 1.691 0.374 0.900 1.000 1.000 CB 1.237 Z: 26 10.589 1.807 0.312 0.294 0.800 0.440 CB 1.405 26 residues pruned to eliminate duplicates Z: 9 8.548 1.829 0.595 0.561 0.875 0.750 CB 1.116 Z: 33 21.662 1.996 0.625 0.575 0.906 0.781 CB 1.212 33 residues pruned to eliminate duplicates 6 1.240 1.657 -0.116 0.410 0.400 0.400 N 1.040 ? Z: 7 5.757 1.728 0.568 0.301 0.833 0.167 CB 1.299 Z: 16 9.521 1.747 0.429 0.458 0.867 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 6 2.100 1.595 0.069 0.679 1.000 0.800 CB 0.467 Z: 9 14.530 1.667 1.017 0.830 0.875 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 6 2.258 1.585 -0.036 0.569 0.600 0.600 O 1.030 6 residues pruned to eliminate duplicates Z: 6 3.583 1.552 0.202 0.549 0.800 0.600 C 1.023 Z: 48 30.823 2.038 0.663 0.600 0.936 0.660 CB 1.288 48 residues pruned to eliminate duplicates Z: 6 2.143 1.435 0.115 0.470 0.800 0.400 CB 0.772 Z: 7 6.090 1.900 0.320 0.460 0.667 0.500 CB 1.548 7 residues pruned to eliminate duplicates Z: 16 16.171 1.674 0.501 0.886 1.000 0.867 CB 1.199 13 residues pruned to eliminate duplicates Z: 14 14.473 1.732 0.316 0.895 1.000 0.769 CB 1.262 14 residues pruned to eliminate duplicates Z: 16 12.591 1.971 0.794 0.326 0.733 0.400 CB 1.519 16 residues pruned to eliminate duplicates Z: 9 4.525 1.636 0.683 0.375 0.750 0.625 CB 0.886 Z: 13 6.766 1.714 0.125 0.566 0.750 0.583 CB 1.267 13 residues pruned to eliminate duplicates Z: 7 6.410 1.773 0.456 0.639 0.833 0.333 N 1.068 Z: 6 4.819 1.859 0.540 0.526 0.800 0.400 CB 0.917 Z: 9 5.831 1.734 0.652 0.425 0.875 0.750 CB 0.889 7 1.168 1.606 0.511 0.303 0.500 0.500 CB 0.489 ? Z: 13 10.203 1.843 0.294 0.520 1.000 0.583 CB 1.210 13 residues pruned to eliminate duplicates Z: 25 19.554 2.082 0.502 0.583 0.917 0.708 CB 1.286 25 residues pruned to eliminate duplicates Z: 12 9.428 1.685 0.530 0.815 0.909 0.636 CB 0.922 Z: 7 2.348 1.773 0.049 0.449 0.833 0.500 CB 0.652 Z: 9 6.637 1.668 0.869 0.570 0.750 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 11 7.358 1.552 0.400 0.761 0.800 0.500 O 1.061 11 residues pruned to eliminate duplicates 6 1.039 1.411 0.307 0.458 0.800 0.400 CB 0.329 ? Z: 15 24.443 1.814 0.722 0.884 0.929 0.786 N 1.627 15 residues pruned to eliminate duplicates Z: 13 9.152 1.896 0.522 0.457 0.750 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 6 4.063 1.574 0.838 0.323 0.800 0.600 N 0.954 Z: 9 7.133 1.714 0.055 0.870 1.000 1.000 CB 1.018 5 residues pruned to eliminate duplicates Z: 9 6.832 1.613 0.634 0.902 0.875 0.875 CB 0.748 9 residues pruned to eliminate duplicates Z: 15 22.977 2.041 0.679 0.811 0.857 0.714 CB 1.595 15 residues pruned to eliminate duplicates Z: 14 12.277 1.680 0.325 0.832 1.000 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 11 3.797 1.300 0.506 0.302 0.800 0.400 N 0.956 6 1.444 1.229 0.823 0.285 0.600 0.400 N 0.612 ? Z: 7 7.517 1.623 1.134 0.662 0.667 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 8 3.828 1.510 0.648 0.318 0.571 0.429 CB 1.242 Z: 8 4.514 1.727 0.715 0.276 0.714 0.571 CB 1.039 Z: 11 8.265 1.682 0.635 0.922 1.000 0.600 CB 0.669 11 residues pruned to eliminate duplicates Z: 15 14.248 1.676 0.411 0.932 1.000 0.929 CB 1.125 15 residues pruned to eliminate duplicates Z: 10 4.644 1.627 0.443 0.546 0.778 0.556 CB 0.811 Z: 10 7.496 1.677 0.385 0.866 0.889 0.667 CB 0.886 10 residues pruned to eliminate duplicates Z: 11 2.623 1.424 0.594 0.220 0.500 0.200 CB 1.015 Z: 7 4.726 1.316 0.676 0.597 0.833 0.500 N 0.957 Using tripeptides from previous cycle as seeds Z: 7 4.261 1.463 0.142 0.556 0.833 0.667 N 1.184 Z: 14 10.898 1.679 0.395 0.772 1.000 0.692 CB 1.014 12 residues pruned to eliminate duplicates Z: 13 9.323 1.688 0.371 0.691 0.833 0.583 CB 1.171 13 residues pruned to eliminate duplicates Z: 14 9.480 1.765 0.390 0.521 0.923 0.385 CB 1.138 14 residues pruned to eliminate duplicates Z: 12 10.918 1.707 0.262 0.841 1.000 0.545 CB 1.140 12 residues pruned to eliminate duplicates Z: 11 6.232 1.648 0.365 0.570 0.900 0.500 CB 0.909 11 residues pruned to eliminate duplicates Z: 11 10.577 1.758 0.339 0.876 1.000 0.900 CB 1.033 11 residues pruned to eliminate duplicates Z: 13 6.411 1.617 0.239 0.596 0.833 0.583 CB 1.011 13 residues pruned to eliminate duplicates Z: 15 10.619 1.805 0.364 0.624 1.000 0.571 CB 1.026 15 residues pruned to eliminate duplicates Z: 15 10.999 1.826 0.393 0.621 1.000 0.643 CB 1.031 15 residues pruned to eliminate duplicates Z: 17 11.979 1.856 0.255 0.552 1.000 0.625 CB 1.222 14 residues pruned to eliminate duplicates Z: 12 11.469 1.811 0.306 0.819 1.000 0.818 CB 1.109 12 residues pruned to eliminate duplicates Z: 9 5.991 1.741 0.133 0.686 0.750 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 12 8.445 1.632 0.396 0.644 0.818 0.636 O 1.194 10 residues pruned to eliminate duplicates Z: 14 12.613 1.668 0.486 0.896 0.923 0.923 CB 1.095 14 residues pruned to eliminate duplicates Z: 11 9.369 1.686 0.363 0.660 0.900 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 20 9.882 1.705 0.348 0.537 0.789 0.632 CB 1.204 16 residues pruned to eliminate duplicates Z: 14 14.328 1.698 0.321 0.925 1.000 0.923 O 1.243 14 residues pruned to eliminate duplicates Z: 19 13.906 1.712 0.440 0.716 0.944 0.722 CB 1.158 19 residues pruned to eliminate duplicates Z: 16 14.586 1.647 0.470 0.846 0.933 0.533 CB 1.238 16 residues pruned to eliminate duplicates Z: 18 15.970 1.720 0.476 0.761 0.941 0.824 CB 1.285 22 residues pruned to eliminate duplicates Z: 16 18.541 1.662 0.550 0.919 1.000 0.800 CB 1.309 16 residues pruned to eliminate duplicates Z: 14 14.292 1.666 0.388 0.878 1.000 0.846 CB 1.244 14 residues pruned to eliminate duplicates Z: 21 14.245 1.712 0.500 0.652 0.950 0.650 CB 1.133 19 residues pruned to eliminate duplicates Z: 16 16.265 1.686 0.438 0.904 1.000 0.933 CB 1.234 16 residues pruned to eliminate duplicates Z: 16 6.401 1.633 0.317 0.477 0.733 0.600 CB 1.073 16 residues pruned to eliminate duplicates Z: 7 3.124 2.004 0.125 0.133 0.667 0.500 CB 1.341 Z: 6 2.994 1.390 0.281 0.436 0.800 0.600 O 1.004 6 residues pruned to eliminate duplicates Z: 14 7.223 1.797 0.223 0.453 0.769 0.538 CB 1.243 14 residues pruned to eliminate duplicates Z: 15 9.456 1.836 0.466 0.559 0.786 0.643 CB 1.128 15 residues pruned to eliminate duplicates Z: 21 8.511 1.854 0.417 0.428 0.700 0.450 CB 1.115 21 residues pruned to eliminate duplicates Z: 16 8.903 1.822 0.181 0.406 0.867 0.400 CB 1.360 16 residues pruned to eliminate duplicates Z: 21 18.087 1.934 0.777 0.658 0.900 0.650 CB 1.129 21 residues pruned to eliminate duplicates Z: 23 18.665 1.868 0.684 0.589 0.909 0.545 CB 1.277 23 residues pruned to eliminate duplicates Z: 31 16.498 1.928 0.729 0.452 0.867 0.467 CB 1.095 31 residues pruned to eliminate duplicates Z: 22 12.816 1.878 0.514 0.538 0.810 0.381 CB 1.170 22 residues pruned to eliminate duplicates Z: 49 25.959 1.980 0.669 0.580 0.875 0.625 CB 1.200 49 residues pruned to eliminate duplicates Z: 23 17.680 1.968 0.535 0.586 0.909 0.455 CB 1.263 23 residues pruned to eliminate duplicates Z: 32 21.103 1.949 0.571 0.537 0.903 0.548 CB 1.321 36 residues pruned to eliminate duplicates Z: 12 16.002 1.900 1.118 0.780 0.909 0.727 CB 1.030 12 residues pruned to eliminate duplicates Z: 14 13.530 1.640 0.869 0.606 0.923 0.615 CB 1.200 14 residues pruned to eliminate duplicates Z: 22 17.853 1.899 0.673 0.640 0.952 0.762 CB 1.129 22 residues pruned to eliminate duplicates Z: 16 16.028 2.019 0.753 0.624 0.933 0.467 CB 1.115 16 residues pruned to eliminate duplicates Z: 34 16.117 1.918 0.753 0.494 0.758 0.545 CB 1.108 34 residues pruned to eliminate duplicates Z: 21 18.669 2.078 0.417 0.604 0.850 0.600 CB 1.511 21 residues pruned to eliminate duplicates Z: 9 6.900 2.045 0.283 0.352 0.875 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 35 18.494 1.972 0.468 0.481 0.853 0.471 CB 1.309 35 residues pruned to eliminate duplicates Z: 14 7.180 1.981 0.225 0.333 0.846 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 67 29.730 1.944 0.613 0.505 0.909 0.636 CB 1.277 67 residues pruned to eliminate duplicates Z: 51 23.543 1.998 0.625 0.457 0.840 0.600 CB 1.276 51 residues pruned to eliminate duplicates Z: 33 22.980 2.024 0.578 0.573 0.875 0.719 CB 1.355 33 residues pruned to eliminate duplicates Z: 34 23.627 2.020 0.605 0.580 0.909 0.727 CB 1.292 34 residues pruned to eliminate duplicates Z: 36 20.639 2.032 0.440 0.473 0.886 0.657 CB 1.384 36 residues pruned to eliminate duplicates Z: 54 22.973 1.877 0.610 0.521 0.943 0.566 CB 1.084 54 residues pruned to eliminate duplicates Z: 29 17.317 2.017 0.565 0.452 0.857 0.571 CB 1.271 29 residues pruned to eliminate duplicates Z: 30 29.232 2.062 0.820 0.682 0.966 0.828 CB 1.267 30 residues pruned to eliminate duplicates Z: 38 19.967 1.964 0.528 0.453 0.865 0.622 CB 1.328 38 residues pruned to eliminate duplicates Z: 43 30.700 2.026 0.716 0.607 0.952 0.714 CB 1.292 43 residues pruned to eliminate duplicates Z: 24 17.633 2.003 0.631 0.491 0.826 0.565 CB 1.374 24 residues pruned to eliminate duplicates Z: 23 17.895 2.015 0.657 0.532 0.773 0.636 CB 1.433 23 residues pruned to eliminate duplicates Z: 47 32.334 2.024 0.795 0.613 0.935 0.696 CB 1.261 47 residues pruned to eliminate duplicates Z: 33 20.663 1.957 0.651 0.499 0.812 0.656 CB 1.392 33 residues pruned to eliminate duplicates Z: 28 24.180 2.051 0.752 0.569 0.889 0.593 CB 1.363 28 residues pruned to eliminate duplicates Z: 23 17.995 2.050 0.719 0.605 0.818 0.364 CB 1.204 23 residues pruned to eliminate duplicates Z: 44 34.010 2.095 0.808 0.564 0.953 0.791 CB 1.350 44 residues pruned to eliminate duplicates Z: 44 23.610 1.985 0.662 0.451 0.860 0.628 CB 1.333 44 residues pruned to eliminate duplicates Z: 59 31.519 2.007 0.780 0.555 0.897 0.586 CB 1.225 59 residues pruned to eliminate duplicates Z: 43 27.155 1.932 0.717 0.506 0.929 0.595 CB 1.352 43 residues pruned to eliminate duplicates Z: 56 33.043 2.028 0.693 0.544 0.909 0.727 CB 1.367 56 residues pruned to eliminate duplicates Z: 38 22.092 1.941 0.779 0.497 0.838 0.649 CB 1.259 38 residues pruned to eliminate duplicates Z: 84 36.280 1.948 0.727 0.530 0.892 0.675 CB 1.290 101 residues pruned to eliminate duplicates Z: 17 29.038 2.057 0.694 0.785 1.000 0.938 CB 1.621 17 residues pruned to eliminate duplicates Z: 22 12.404 1.840 0.487 0.273 0.857 0.619 N 1.494 22 residues pruned to eliminate duplicates Z: 44 33.507 2.088 0.740 0.555 0.977 0.767 CB 1.366 44 residues pruned to eliminate duplicates Z: 56 32.239 2.038 0.694 0.558 0.909 0.745 CB 1.309 56 residues pruned to eliminate duplicates Z: 16 15.099 2.045 0.701 0.413 0.867 0.800 CB 1.416 16 residues pruned to eliminate duplicates Z: 46 26.598 1.983 0.736 0.473 0.956 0.689 CB 1.239 46 residues pruned to eliminate duplicates Z: 59 28.877 1.950 0.732 0.476 0.948 0.569 CB 1.213 59 residues pruned to eliminate duplicates Z: 21 12.788 1.924 0.522 0.321 0.900 0.550 CB 1.322 21 residues pruned to eliminate duplicates Z: 54 31.502 1.991 0.728 0.521 0.943 0.623 CB 1.306 54 residues pruned to eliminate duplicates Z: 46 25.957 1.956 0.662 0.451 0.933 0.622 CB 1.342 46 residues pruned to eliminate duplicates Z: 42 22.843 1.903 0.753 0.472 0.878 0.610 CB 1.253 42 residues pruned to eliminate duplicates Z: 8 5.483 1.638 0.511 0.319 0.857 0.286 CB 1.192 8 residues pruned to eliminate duplicates Z: 25 12.408 1.769 0.517 0.366 0.792 0.417 CB 1.376 25 residues pruned to eliminate duplicates Z: 46 25.214 1.930 0.626 0.439 0.933 0.644 CB 1.368 46 residues pruned to eliminate duplicates Z: 18 11.816 1.800 0.428 0.468 0.824 0.471 CB 1.398 18 residues pruned to eliminate duplicates Z: 15 8.479 1.840 0.257 0.384 0.857 0.643 CB 1.294 26 residues pruned to eliminate duplicates Z: 21 19.526 1.841 0.546 0.637 0.950 0.800 CB 1.420 21 residues pruned to eliminate duplicates Z: 21 14.247 1.867 0.553 0.522 0.900 0.600 CB 1.194 21 residues pruned to eliminate duplicates Z: 16 10.508 1.845 0.348 0.413 0.933 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 17 9.315 1.734 0.762 0.388 0.812 0.562 CB 1.056 17 residues pruned to eliminate duplicates Z: 12 10.835 1.962 0.733 0.484 0.909 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 9 12.578 1.812 0.908 0.686 0.875 0.625 N 1.239 9 residues pruned to eliminate duplicates Z: 10 9.861 1.858 0.752 0.655 0.778 0.556 N 1.125 10 residues pruned to eliminate duplicates Z: 15 18.664 1.974 0.555 0.746 0.929 0.714 CB 1.404 15 residues pruned to eliminate duplicates Z: 13 18.388 1.903 0.689 0.770 0.833 0.500 O 1.561 13 residues pruned to eliminate duplicates Z: 16 17.167 1.881 0.873 0.579 0.800 0.467 N 1.458 16 residues pruned to eliminate duplicates Z: 21 20.273 1.874 0.772 0.622 0.900 0.700 CB 1.353 21 residues pruned to eliminate duplicates Z: 25 18.944 1.827 0.675 0.767 0.708 0.625 O 1.408 25 residues pruned to eliminate duplicates Z: 14 22.770 2.046 0.673 0.860 0.923 0.846 CB 1.470 15 residues pruned to eliminate duplicates Z: 13 18.872 1.925 0.672 0.787 0.833 0.500 CB 1.578 13 residues pruned to eliminate duplicates Z: 14 21.709 1.978 0.921 0.847 0.846 0.538 CB 1.391 14 residues pruned to eliminate duplicates Z: 15 20.725 1.963 0.601 0.877 0.857 0.786 CB 1.494 14 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 20 D: 100 CC for partial structure against native data = 34.54 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.822, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.995, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 1.035, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 1.061, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 1.072, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 1.082, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 1.088, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 1.093, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 1.096, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 671 peaks > 0.5 sigma used to seed fragment search Space for about 370 unique residues taking solvent into account 130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.546 1.756 0.620 0.471 0.600 0.400 N 1.227 B: 13 28.632 2.099 1.005 0.845 0.917 0.583 CB 1.592 C: 25 14.290 1.945 0.640 0.433 0.708 0.458 CB 1.384 20 residues pruned to eliminate duplicates D: 29 23.930 1.979 0.750 0.600 0.893 0.607 CB 1.329 18 residues pruned to eliminate duplicates E: 15 26.649 1.975 0.952 0.862 0.929 0.714 CB 1.461 13 residues pruned to eliminate duplicates F: 15 23.630 2.045 0.752 0.824 0.857 0.714 CB 1.554 15 residues pruned to eliminate duplicates G: 13 24.619 2.067 0.611 0.904 1.000 0.917 CB 1.520 13 residues pruned to eliminate duplicates H: 62 25.827 1.945 0.619 0.571 0.852 0.623 CB 1.150 35 residues pruned to eliminate duplicates I: 14 16.863 2.054 0.832 0.772 0.692 0.462 CB 1.411 14 residues pruned to eliminate duplicates J: 51 29.099 1.995 0.724 0.554 0.920 0.560 CB 1.234 42 residues pruned to eliminate duplicates K: 25 13.084 1.915 0.429 0.401 0.833 0.458 CB 1.299 25 residues pruned to eliminate duplicates L: 11 3.068 1.630 0.225 0.196 0.600 0.200 N 1.163 M: 29 21.133 2.079 0.567 0.531 0.893 0.679 CB 1.332 29 residues pruned to eliminate duplicates N: 12 19.809 1.853 0.821 0.821 0.909 0.545 O 1.474 O: 11 17.025 1.855 0.939 0.880 1.000 0.600 CB 1.085 11 residues pruned to eliminate duplicates P: 9 5.263 2.125 -0.093 0.405 0.750 0.625 CB 1.423 Q: 7 7.917 1.853 0.691 0.358 0.833 0.500 CB 1.442 R: 13 18.208 1.916 0.588 0.770 0.917 0.667 CB 1.484 14 residues pruned to eliminate duplicates S: 14 23.062 1.801 0.652 0.934 1.000 0.923 O 1.499 12 residues pruned to eliminate duplicates T: 36 23.077 2.046 0.576 0.600 0.829 0.686 CB 1.328 36 residues pruned to eliminate duplicates U: 13 23.166 1.831 0.838 0.876 1.000 0.667 CB 1.444 13 residues pruned to eliminate duplicates V: 13 18.614 1.955 0.762 0.876 0.833 0.583 CB 1.361 13 residues pruned to eliminate duplicates W: 14 24.882 2.001 0.968 0.777 0.923 0.692 CB 1.487 14 residues pruned to eliminate duplicates X: 9 3.414 1.703 0.228 0.184 0.750 0.250 N 1.126 5 residues pruned to eliminate duplicates Y: 14 23.427 2.024 0.866 0.859 0.923 0.692 CB 1.372 14 residues pruned to eliminate duplicates Z: 15 19.210 2.150 1.118 0.641 0.857 0.714 CB 1.153 15 residues pruned to eliminate duplicates Z: 13 29.962 2.115 0.829 0.913 1.000 1.000 CB 1.582 13 residues pruned to eliminate duplicates Z: 35 26.854 2.092 0.575 0.623 0.912 0.765 CB 1.365 35 residues pruned to eliminate duplicates Z: 20 18.276 1.895 0.842 0.566 0.842 0.526 CB 1.338 20 residues pruned to eliminate duplicates Z: 29 24.570 2.046 0.748 0.528 0.893 0.643 CB 1.415 25 residues pruned to eliminate duplicates Z: 17 13.032 1.753 0.445 0.568 0.938 0.625 CB 1.285 17 residues pruned to eliminate duplicates Z: 10 14.738 1.966 0.864 0.848 0.889 0.667 CB 1.119 10 residues pruned to eliminate duplicates Z: 11 6.188 1.968 0.331 0.312 0.600 0.400 CB 1.534 11 residues pruned to eliminate duplicates Z: 19 14.276 1.884 0.869 0.368 0.778 0.333 CB 1.416 19 residues pruned to eliminate duplicates Z: 30 17.577 1.885 0.581 0.429 0.862 0.586 CB 1.367 40 residues pruned to eliminate duplicates Z: 45 20.114 1.941 0.465 0.388 0.886 0.523 CB 1.355 45 residues pruned to eliminate duplicates Z: 12 9.855 1.567 0.513 0.723 0.818 0.545 CB 1.253 Z: 10 3.945 1.971 0.031 0.309 0.889 0.333 CB 0.900 Z: 6 6.594 1.662 0.624 0.428 0.800 0.600 N 1.473 Z: 10 9.700 1.763 0.437 0.852 0.778 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 10.886 1.869 0.845 0.880 0.900 0.900 CB 0.804 11 residues pruned to eliminate duplicates Z: 6 2.214 1.687 0.233 0.191 0.600 0.200 N 1.148 Z: 22 18.192 2.008 0.799 0.529 0.857 0.667 CB 1.245 22 residues pruned to eliminate duplicates Z: 9 14.061 1.988 0.760 0.830 0.875 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 11 5.987 1.821 0.316 0.466 0.800 0.600 CB 1.022 11 residues pruned to eliminate duplicates Z: 14 16.314 1.663 0.753 0.887 1.000 0.923 CB 1.119 12 residues pruned to eliminate duplicates Z: 13 17.146 1.939 0.588 0.823 0.833 0.667 CB 1.458 13 residues pruned to eliminate duplicates Z: 7 3.452 1.651 0.661 0.409 0.667 0.500 CB 0.848 Z: 16 11.578 1.539 0.329 0.887 0.933 0.867 O 1.129 16 residues pruned to eliminate duplicates Z: 15 14.787 1.598 0.622 0.845 0.929 0.714 CB 1.221 15 residues pruned to eliminate duplicates Z: 13 9.116 1.726 0.735 0.285 0.833 0.583 CB 1.344 11 residues pruned to eliminate duplicates Z: 9 5.255 1.675 0.141 0.537 0.875 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 8 4.574 1.574 0.395 0.445 0.857 0.714 C 0.972 Z: 9 7.144 1.690 0.406 0.525 0.750 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 8 6.108 1.684 0.225 0.742 0.857 0.429 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 5.695 1.630 0.436 0.651 0.857 0.714 CB 0.932 5 residues pruned to eliminate duplicates Z: 6 3.805 1.585 0.159 0.514 1.000 0.600 O 0.914 Z: 8 5.640 1.682 0.449 0.201 0.857 0.571 CB 1.456 8 residues pruned to eliminate duplicates Z: 11 8.100 2.022 0.126 0.422 1.000 0.700 CB 1.219 11 residues pruned to eliminate duplicates Z: 9 7.714 1.599 0.279 0.860 1.000 0.750 O 0.981 9 residues pruned to eliminate duplicates Z: 21 10.636 1.788 0.569 0.340 0.800 0.550 CB 1.261 21 residues pruned to eliminate duplicates Z: 7 3.577 1.557 0.418 0.517 0.833 0.500 CB 0.781 Z: 11 7.900 1.676 0.278 0.815 0.800 0.400 CB 1.109 11 residues pruned to eliminate duplicates Z: 9 4.381 1.523 0.031 0.492 0.875 0.250 CB 1.136 Z: 6 2.128 1.512 0.113 0.310 0.600 0.600 CB 1.164 Z: 7 4.778 1.529 0.170 0.541 1.000 0.667 CB 1.047 Z: 7 7.244 1.770 0.658 0.505 0.833 0.667 CB 1.204 Z: 10 4.001 1.594 0.303 0.401 0.778 0.667 CB 0.916 8 residues pruned to eliminate duplicates Z: 9 7.532 1.795 0.367 0.427 0.875 0.500 CB 1.338 6 residues pruned to eliminate duplicates Z: 6 4.342 1.593 0.497 0.625 0.600 0.200 CB 1.206 Z: 14 14.610 1.680 0.571 0.884 0.923 0.615 CB 1.203 14 residues pruned to eliminate duplicates Z: 15 10.463 1.669 0.709 0.609 0.714 0.571 CB 1.238 15 residues pruned to eliminate duplicates Z: 6 2.085 1.674 0.117 0.737 0.800 0.400 CB 0.504 6 residues pruned to eliminate duplicates Z: 20 10.683 1.773 0.435 0.511 0.895 0.632 CB 1.065 30 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.419 2.005 -0.130 0.664 1.000 0.833 N 1.492 13 residues pruned to eliminate duplicates Z: 6 2.557 1.626 0.251 0.461 0.600 0.600 N 0.976 Z: 6 4.132 1.435 0.078 0.694 1.000 0.800 CB 1.000 6 residues pruned to eliminate duplicates Z: 6 3.884 1.457 0.220 0.615 0.800 0.600 O 1.095 7 residues pruned to eliminate duplicates Z: 13 9.483 1.607 0.301 0.765 0.917 0.750 CB 1.129 13 residues pruned to eliminate duplicates Z: 21 9.955 1.721 0.384 0.476 0.800 0.450 CB 1.196 20 residues pruned to eliminate duplicates Z: 14 16.617 1.706 0.657 0.922 0.923 0.923 CB 1.242 14 residues pruned to eliminate duplicates Z: 20 12.257 1.785 0.420 0.527 0.947 0.474 CB 1.140 20 residues pruned to eliminate duplicates Z: 15 7.023 1.720 0.275 0.437 0.786 0.429 CB 1.162 15 residues pruned to eliminate duplicates Z: 15 8.007 1.688 0.272 0.573 0.786 0.500 CB 1.182 15 residues pruned to eliminate duplicates Z: 14 10.676 1.682 0.523 0.690 0.846 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 14.683 1.736 0.554 0.661 0.938 0.875 CB 1.250 17 residues pruned to eliminate duplicates Z: 24 13.878 1.628 0.577 0.577 0.870 0.696 CB 1.204 24 residues pruned to eliminate duplicates Z: 18 15.840 1.683 0.504 0.800 0.941 0.882 CB 1.240 18 residues pruned to eliminate duplicates Z: 15 16.957 1.621 0.596 0.929 1.000 0.857 CB 1.226 15 residues pruned to eliminate duplicates Z: 13 10.957 1.581 0.696 0.861 0.750 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 23 12.613 1.698 0.425 0.589 0.864 0.455 CB 1.182 23 residues pruned to eliminate duplicates Z: 20 11.074 1.626 0.554 0.656 0.789 0.684 CB 1.102 20 residues pruned to eliminate duplicates Z: 15 10.687 1.552 0.677 0.756 0.714 0.429 CB 1.223 15 residues pruned to eliminate duplicates Z: 16 9.422 1.894 0.101 0.561 1.000 0.600 CB 1.099 16 residues pruned to eliminate duplicates Z: 9 6.853 1.855 0.065 0.647 1.000 0.750 CB 1.070 9 residues pruned to eliminate duplicates Z: 14 10.958 1.852 0.311 0.606 1.000 0.615 CB 1.131 14 residues pruned to eliminate duplicates Z: 16 10.323 1.842 0.222 0.587 1.000 0.667 CB 1.089 16 residues pruned to eliminate duplicates Z: 21 8.165 1.789 0.263 0.360 0.850 0.600 CB 1.106 20 residues pruned to eliminate duplicates Z: 9 7.418 1.832 0.288 0.816 0.750 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 18 10.115 1.850 0.251 0.502 0.882 0.471 CB 1.200 17 residues pruned to eliminate duplicates Z: 12 8.700 1.735 0.428 0.839 0.818 0.727 CB 0.967 12 residues pruned to eliminate duplicates Z: 14 8.321 1.751 0.215 0.624 0.923 0.769 CB 1.045 20 residues pruned to eliminate duplicates Z: 19 12.729 1.907 0.377 0.505 0.944 0.667 CB 1.203 20 residues pruned to eliminate duplicates Z: 13 9.540 1.660 0.448 0.765 0.917 0.500 CB 0.988 13 residues pruned to eliminate duplicates Z: 20 10.987 1.828 0.480 0.475 0.895 0.579 CB 1.068 20 residues pruned to eliminate duplicates Z: 12 6.851 1.759 0.477 0.687 0.909 0.636 CB 0.737 12 residues pruned to eliminate duplicates Z: 16 9.538 1.859 0.325 0.552 0.867 0.467 CB 1.097 16 residues pruned to eliminate duplicates Z: 15 6.441 1.787 0.250 0.282 0.786 0.429 CB 1.255 15 residues pruned to eliminate duplicates Z: 26 11.361 1.857 0.423 0.433 0.800 0.520 CB 1.152 26 residues pruned to eliminate duplicates Z: 44 16.418 1.899 0.391 0.400 0.837 0.488 CB 1.257 44 residues pruned to eliminate duplicates Z: 6 4.138 1.460 0.289 0.491 1.000 0.400 O 0.992 6 residues pruned to eliminate duplicates Z: 10 7.657 1.872 0.252 0.464 1.000 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 19 9.492 1.756 0.410 0.468 0.833 0.333 CB 1.120 19 residues pruned to eliminate duplicates Z: 20 15.009 1.919 0.590 0.628 0.947 0.684 CB 1.055 20 residues pruned to eliminate duplicates Z: 24 13.642 1.899 0.512 0.506 0.739 0.522 CB 1.332 24 residues pruned to eliminate duplicates Z: 43 22.698 1.953 0.531 0.489 0.929 0.548 CB 1.275 43 residues pruned to eliminate duplicates Z: 16 21.363 2.058 0.814 0.640 1.000 0.667 CB 1.296 16 residues pruned to eliminate duplicates Z: 9 12.601 1.959 0.964 0.834 0.750 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 15 13.647 1.993 0.647 0.542 0.857 0.500 CB 1.244 15 residues pruned to eliminate duplicates Z: 21 15.427 1.840 0.714 0.504 0.850 0.650 CB 1.282 21 residues pruned to eliminate duplicates Z: 7 12.119 2.109 0.903 0.821 0.667 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 40 23.900 1.961 0.571 0.568 0.949 0.667 CB 1.226 40 residues pruned to eliminate duplicates Z: 30 18.953 1.925 0.600 0.549 0.966 0.621 CB 1.128 30 residues pruned to eliminate duplicates Z: 18 14.552 1.932 0.488 0.514 0.882 0.471 CB 1.372 18 residues pruned to eliminate duplicates Z: 16 21.688 2.097 0.983 0.608 0.867 0.800 CB 1.402 16 residues pruned to eliminate duplicates Z: 39 22.904 1.989 0.657 0.524 0.895 0.605 CB 1.230 39 residues pruned to eliminate duplicates Z: 19 8.049 1.776 0.498 0.330 0.778 0.389 CB 1.104 19 residues pruned to eliminate duplicates Z: 15 9.989 1.950 0.458 0.314 0.929 0.786 CB 1.243 15 residues pruned to eliminate duplicates Z: 42 23.108 2.016 0.557 0.580 0.902 0.707 CB 1.180 42 residues pruned to eliminate duplicates Z: 24 12.476 2.054 0.419 0.467 0.826 0.565 CB 1.117 24 residues pruned to eliminate duplicates Z: 24 17.057 2.028 0.462 0.489 0.913 0.609 CB 1.328 24 residues pruned to eliminate duplicates Z: 29 12.475 2.033 0.332 0.422 0.857 0.571 CB 1.102 29 residues pruned to eliminate duplicates Z: 58 24.655 1.927 0.527 0.500 0.860 0.614 CB 1.292 58 residues pruned to eliminate duplicates Z: 22 17.620 1.991 0.857 0.387 0.762 0.476 N 1.539 22 residues pruned to eliminate duplicates Z: 23 20.422 2.057 0.661 0.580 0.864 0.591 CB 1.366 23 residues pruned to eliminate duplicates Z: 23 16.972 1.949 0.677 0.507 0.864 0.636 CB 1.273 23 residues pruned to eliminate duplicates Z: 14 19.060 1.960 0.991 0.610 0.846 0.538 N 1.443 14 residues pruned to eliminate duplicates Z: 59 29.128 1.996 0.632 0.507 0.897 0.603 CB 1.299 59 residues pruned to eliminate duplicates Z: 23 18.844 1.987 0.623 0.506 0.818 0.500 CB 1.513 23 residues pruned to eliminate duplicates Z: 28 19.907 2.077 0.592 0.553 0.889 0.704 CB 1.237 28 residues pruned to eliminate duplicates Z: 23 19.827 1.930 0.670 0.517 0.909 0.455 CB 1.419 18 residues pruned to eliminate duplicates Z: 13 27.395 2.094 0.918 0.862 0.917 0.750 CB 1.577 13 residues pruned to eliminate duplicates Z: 36 24.478 2.097 0.713 0.575 0.829 0.657 CB 1.293 29 residues pruned to eliminate duplicates Z: 15 21.320 2.079 1.040 0.743 0.857 0.714 CB 1.261 15 residues pruned to eliminate duplicates Z: 46 29.650 2.039 0.831 0.542 0.867 0.756 CB 1.311 46 residues pruned to eliminate duplicates Z: 61 30.951 2.012 0.736 0.524 0.900 0.733 CB 1.241 61 residues pruned to eliminate duplicates Z: 41 30.279 2.061 0.782 0.487 0.900 0.700 CB 1.467 41 residues pruned to eliminate duplicates Z: 31 23.541 1.987 0.841 0.481 0.833 0.567 CB 1.437 24 residues pruned to eliminate duplicates Z: 8 7.236 1.578 1.038 0.402 0.714 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 36 26.709 2.087 0.726 0.517 0.914 0.714 CB 1.348 36 residues pruned to eliminate duplicates Z: 31 22.871 1.979 0.859 0.488 0.833 0.600 CB 1.378 31 residues pruned to eliminate duplicates Z: 15 11.371 1.955 0.600 0.377 0.857 0.643 CB 1.293 15 residues pruned to eliminate duplicates Z: 42 28.348 2.050 0.836 0.554 0.854 0.561 CB 1.308 42 residues pruned to eliminate duplicates Z: 37 26.684 2.060 0.793 0.502 0.944 0.750 CB 1.273 37 residues pruned to eliminate duplicates Z: 37 22.226 1.928 0.810 0.442 0.833 0.472 CB 1.352 63 residues pruned to eliminate duplicates Z: 41 23.091 2.042 0.575 0.444 0.850 0.650 CB 1.415 41 residues pruned to eliminate duplicates Z: 15 17.127 1.992 0.929 0.374 0.929 0.643 CB 1.467 15 residues pruned to eliminate duplicates Z: 43 24.113 2.011 0.746 0.474 0.881 0.667 CB 1.235 42 residues pruned to eliminate duplicates Z: 9 5.966 1.586 0.278 0.746 0.875 0.250 CB 0.955 Z: 13 5.547 1.546 0.354 0.329 0.750 0.417 N 1.231 7 residues pruned to eliminate duplicates Z: 20 8.664 1.690 0.514 0.356 0.789 0.421 CB 1.150 35 residues pruned to eliminate duplicates Z: 18 7.938 1.723 0.373 0.463 0.706 0.294 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 3.769 1.596 0.232 0.763 0.667 0.167 CB 0.929 7 residues pruned to eliminate duplicates Z: 23 9.433 1.743 0.425 0.344 0.773 0.409 CB 1.242 33 residues pruned to eliminate duplicates Z: 9 4.587 1.698 0.273 0.518 0.750 0.500 CB 0.983 9 residues pruned to eliminate duplicates Z: 15 7.948 1.806 0.373 0.359 0.857 0.714 CB 1.163 15 residues pruned to eliminate duplicates Z: 17 13.308 1.866 0.560 0.444 0.875 0.750 CB 1.384 17 residues pruned to eliminate duplicates Z: 33 14.331 1.838 0.582 0.353 0.875 0.469 CB 1.168 33 residues pruned to eliminate duplicates Z: 16 12.129 1.893 0.442 0.434 0.933 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 13 20.687 1.951 0.653 0.784 1.000 0.583 CB 1.443 13 residues pruned to eliminate duplicates Z: 17 15.146 1.864 0.741 0.661 0.750 0.688 CB 1.341 17 residues pruned to eliminate duplicates Z: 26 19.318 1.922 0.731 0.544 0.760 0.400 N 1.463 26 residues pruned to eliminate duplicates Z: 15 20.471 1.855 0.767 0.789 0.857 0.786 O 1.510 15 residues pruned to eliminate duplicates Z: 15 18.820 1.909 0.590 0.788 0.857 0.786 CB 1.502 15 residues pruned to eliminate duplicates Z: 14 20.039 1.996 0.729 0.836 0.846 0.846 CB 1.425 14 residues pruned to eliminate duplicates Z: 22 16.823 1.874 0.472 0.598 0.905 0.714 CB 1.339 22 residues pruned to eliminate duplicates Z: 14 21.601 1.970 0.595 0.866 1.000 0.923 CB 1.395 14 residues pruned to eliminate duplicates Z: 14 19.332 1.963 0.593 0.877 0.923 0.846 CB 1.348 14 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 7 B: 65 C: 8 D: 23 CC for partial structure against native data = 28.04 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.696, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.818, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.965, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.997, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 1.019, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 1.029, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 1.038, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 1.045, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 1.049, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 1.053, Connect. = 0.803 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 0.679 0.776 0.764 0.776 0.782 0.742 0.674 0.569 0.629 0.572 0.769 0.893 0.878 0.902 0.907 0.883 0.808 0.701 0.782 0.726 N 966 974 970 961 977 962 970 984 963 933 Estimated mean FOM = 0.697 Pseudo-free CC = 71.34 % Best trace (cycle 2 with CC 35.62%) was saved as ./1vk9-2.7-parrot-hancs/1vk9-2.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 1.9 - FFTs and peak-searches 7.0 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 133.7 - Tripeptide search 1299.6 - Chain tracing 0.0 - NCS analysis 4.2 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:56:47 Total time: 1447.57 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 24.25 Used memory is bytes: 1230368