null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:02:00 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: ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.ins Phases from ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.phi Native data from ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.hkl Listing output to ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.lst Phases output to ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.phs Poly-Ala trace output to ./1vku-1.9-parrot-hancs/1vku-1.9-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 32 2 1 Allowed origin shift code: 10 6577 Reflections read from file ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.phi 6577 Reflections read from file ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.hkl 6577 Unique data, highest resolution = 1.940 Angstroms Anisotropic scaling: intensities multiplied by 0.000045h^2 +0.000045k^2 +0.000014l^2 +0.000000kl +0.000000hl +0.000045hk 39 Reflections with d > 2.140 and 0 in range 2.140 > d > 1.940 added Density sharpening factor set to 0.84 Fourier grid = 128 x 128 x 20 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.300, Contrast = 0.307, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.395, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.499, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 429 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 99 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 23.958 2.019 0.797 0.897 1.000 0.667 CB 1.221 B: 17 25.495 2.078 0.694 0.916 1.000 0.938 CA 1.279 16 residues pruned to eliminate duplicates C: 17 29.728 2.076 0.957 0.853 1.000 0.875 CB 1.352 17 residues pruned to eliminate duplicates D: 17 32.797 2.102 0.888 0.929 1.000 0.812 CB 1.446 E: 18 24.762 1.904 0.794 0.819 0.941 0.588 CB 1.417 18 residues pruned to eliminate duplicates F: 16 32.245 2.192 0.858 0.923 1.000 0.800 CB 1.438 17 residues pruned to eliminate duplicates G: 16 30.300 2.163 0.826 0.927 1.000 0.933 CB 1.388 16 residues pruned to eliminate duplicates H: 17 28.594 2.030 0.751 0.919 1.000 0.938 CB 1.418 17 residues pruned to eliminate duplicates I: 17 29.522 2.161 0.681 0.909 1.000 0.875 CB 1.441 16 residues pruned to eliminate duplicates J: 17 33.392 2.115 0.781 0.937 1.000 0.875 CA 1.541 17 residues pruned to eliminate duplicates K: 18 19.085 2.016 0.396 0.864 0.941 0.941 CA 1.282 18 residues pruned to eliminate duplicates L: 16 26.817 1.870 1.016 0.875 1.000 0.933 CA 1.337 M: 17 36.015 2.118 1.045 0.943 1.000 0.688 CB 1.441 17 residues pruned to eliminate duplicates N: 19 19.543 1.692 0.739 0.869 0.944 0.667 CB 1.211 17 residues pruned to eliminate duplicates O: 16 27.838 2.080 0.664 0.936 1.000 1.000 CA 1.446 17 residues pruned to eliminate duplicates P: 13 22.005 2.012 1.003 0.867 0.917 0.750 CB 1.258 13 residues pruned to eliminate duplicates Q: 7 9.513 1.893 0.262 0.884 1.000 0.833 CB 1.175 R: 16 36.038 2.140 1.028 0.932 1.000 0.867 CB 1.497 16 residues pruned to eliminate duplicates S: 16 30.990 2.202 0.723 0.928 1.000 0.867 CB 1.477 16 residues pruned to eliminate duplicates T: 28 33.192 1.993 1.046 0.665 0.926 0.741 CA 1.453 16 residues pruned to eliminate duplicates U: 18 30.486 2.086 0.792 0.918 0.941 0.765 CB 1.482 18 residues pruned to eliminate duplicates V: 16 33.578 2.189 0.843 0.937 1.000 0.933 CB 1.495 16 residues pruned to eliminate duplicates W: 6 6.978 1.916 0.243 0.876 1.000 0.400 CB 0.952 6 residues pruned to eliminate duplicates X: 16 27.143 2.097 0.603 0.923 1.000 0.933 CA 1.465 16 residues pruned to eliminate duplicates Y: 18 22.600 1.806 0.952 0.793 0.882 0.824 CA 1.363 18 residues pruned to eliminate duplicates Z: 7 10.981 1.909 0.547 0.878 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 16 36.612 2.133 1.118 0.924 1.000 0.867 CA 1.469 16 residues pruned to eliminate duplicates Z: 17 24.425 1.832 0.854 0.895 1.000 0.750 CA 1.289 17 residues pruned to eliminate duplicates Z: 18 27.950 2.051 0.725 0.908 0.941 0.529 CB 1.446 17 residues pruned to eliminate duplicates Z: 11 13.200 1.700 0.667 0.584 1.000 0.800 CB 1.358 9 residues pruned to eliminate duplicates Z: 8 10.543 1.852 0.386 0.816 1.000 0.714 CA 1.180 7 residues pruned to eliminate duplicates Z: 15 24.287 1.915 0.652 0.914 1.000 0.786 CA 1.452 15 residues pruned to eliminate duplicates Z: 18 34.042 2.030 0.868 0.935 1.000 0.941 CB 1.518 18 residues pruned to eliminate duplicates Z: 16 41.226 2.168 1.316 0.915 1.000 0.533 CA 1.499 16 residues pruned to eliminate duplicates Z: 17 24.422 1.816 0.852 0.924 0.938 0.875 CA 1.360 17 residues pruned to eliminate duplicates Z: 16 23.545 1.836 0.777 0.934 1.000 0.867 CA 1.299 16 residues pruned to eliminate duplicates Z: 17 32.278 2.010 1.079 0.876 0.938 0.438 CB 1.498 18 residues pruned to eliminate duplicates Z: 17 33.733 2.003 1.341 0.913 1.000 0.250 CB 1.273 17 residues pruned to eliminate duplicates Z: 17 22.405 1.803 0.758 0.877 1.000 0.688 CB 1.283 17 residues pruned to eliminate duplicates Z: 32 38.153 2.018 0.983 0.689 1.000 0.677 CB 1.441 26 residues pruned to eliminate duplicates Z: 7 10.109 1.846 0.458 0.888 1.000 0.500 CB 1.105 7 residues pruned to eliminate duplicates Z: 16 36.584 2.155 1.374 0.875 0.933 0.533 CB 1.439 16 residues pruned to eliminate duplicates Z: 55 37.058 1.851 0.952 0.628 0.926 0.630 CB 1.337 61 residues pruned to eliminate duplicates Z: 16 24.043 1.878 0.815 0.915 0.933 0.467 CA 1.379 16 residues pruned to eliminate duplicates Z: 9 6.783 1.669 0.719 0.423 0.750 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 34 33.146 1.964 1.007 0.637 0.939 0.545 CB 1.370 36 residues pruned to eliminate duplicates Z: 17 24.660 2.058 0.443 0.919 1.000 0.875 CB 1.463 17 residues pruned to eliminate duplicates Z: 17 23.270 2.040 0.496 0.928 1.000 0.688 CB 1.335 17 residues pruned to eliminate duplicates Z: 16 27.283 1.872 0.974 0.885 1.000 0.667 CA 1.376 16 residues pruned to eliminate duplicates Z: 17 28.787 2.034 1.127 0.812 1.000 0.625 CB 1.268 17 residues pruned to eliminate duplicates Z: 16 23.933 1.878 0.901 0.869 0.933 0.400 CB 1.355 16 residues pruned to eliminate duplicates Z: 35 35.062 1.960 1.008 0.689 0.941 0.647 CA 1.365 35 residues pruned to eliminate duplicates Z: 15 15.537 1.828 0.751 0.596 0.857 0.500 CA 1.380 15 residues pruned to eliminate duplicates Z: 9 8.952 1.665 0.686 0.506 0.875 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 16 29.820 2.114 0.918 0.901 0.933 0.400 CA 1.452 16 residues pruned to eliminate duplicates Z: 16 20.861 2.053 0.308 0.929 1.000 1.000 CA 1.404 16 residues pruned to eliminate duplicates Z: 7 6.926 1.533 0.379 0.891 1.000 0.667 CB 0.961 7 residues pruned to eliminate duplicates Z: 18 25.090 1.713 1.159 0.902 1.000 0.588 CB 1.174 18 residues pruned to eliminate duplicates Z: 16 18.602 1.835 0.845 0.857 0.933 0.533 CA 1.120 16 residues pruned to eliminate duplicates Z: 17 30.293 2.063 0.789 0.924 1.000 0.562 CB 1.441 17 residues pruned to eliminate duplicates Z: 17 32.986 2.107 0.959 0.931 1.000 0.625 CB 1.397 17 residues pruned to eliminate duplicates Z: 7 9.602 1.607 0.533 0.861 1.000 1.000 CB 1.169 7 residues pruned to eliminate duplicates Z: 13 11.774 1.781 0.449 0.644 0.917 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 17 29.259 2.017 1.050 0.895 0.938 0.812 CB 1.353 17 residues pruned to eliminate duplicates Z: 17 27.586 1.861 0.874 0.924 1.000 0.875 CA 1.389 17 residues pruned to eliminate duplicates Z: 17 13.177 1.634 0.442 0.881 0.938 0.750 CB 1.080 17 residues pruned to eliminate duplicates Z: 21 21.138 1.803 0.896 0.676 0.950 0.800 CA 1.238 21 residues pruned to eliminate duplicates Z: 16 28.412 2.097 0.757 0.916 1.000 0.867 CA 1.407 16 residues pruned to eliminate duplicates Z: 33 35.595 1.967 1.112 0.651 0.938 0.656 CB 1.403 33 residues pruned to eliminate duplicates Z: 61 45.341 1.897 1.035 0.666 0.933 0.633 CB 1.394 59 residues pruned to eliminate duplicates Z: 27 18.759 1.847 0.800 0.464 0.885 0.538 CB 1.298 27 residues pruned to eliminate duplicates Z: 29 22.910 1.779 0.989 0.539 0.929 0.643 CB 1.269 22 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 15 B: 63 CC for partial structure against native data = 46.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.392, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.437, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.538, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.542, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 441 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 96 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 37.528 2.270 0.845 0.921 1.000 0.812 CB 1.576 B: 16 28.282 2.254 0.660 0.850 0.933 0.733 CA 1.549 16 residues pruned to eliminate duplicates C: 17 25.330 1.921 0.655 0.885 1.000 0.750 CA 1.438 D: 16 34.653 2.186 1.049 0.923 0.867 0.533 CB 1.619 E: 16 43.394 2.271 1.021 0.941 1.000 0.800 CA 1.694 15 residues pruned to eliminate duplicates F: 17 31.240 2.193 0.631 0.922 1.000 0.875 CA 1.536 17 residues pruned to eliminate duplicates G: 17 29.848 1.996 0.829 0.916 1.000 0.750 CA 1.443 17 residues pruned to eliminate duplicates H: 17 42.285 2.196 0.951 0.951 1.000 0.500 CB 1.700 17 residues pruned to eliminate duplicates I: 17 31.065 2.232 0.644 0.908 1.000 0.875 CA 1.503 17 residues pruned to eliminate duplicates J: 15 40.435 2.250 1.123 0.926 0.929 0.500 CB 1.708 15 residues pruned to eliminate duplicates K: 17 46.411 2.186 1.174 0.945 1.000 0.625 CB 1.690 17 residues pruned to eliminate duplicates L: 16 43.187 2.240 1.003 0.939 1.000 0.800 CB 1.727 16 residues pruned to eliminate duplicates M: 15 37.477 2.252 0.949 0.915 0.929 0.571 CB 1.737 15 residues pruned to eliminate duplicates N: 17 24.644 1.984 0.572 0.883 1.000 0.812 CB 1.428 17 residues pruned to eliminate duplicates O: 17 25.869 1.930 0.668 0.905 1.000 0.875 CA 1.429 16 residues pruned to eliminate duplicates P: 18 38.360 2.193 1.182 0.922 0.941 0.353 CB 1.453 17 residues pruned to eliminate duplicates Q: 19 27.299 2.044 0.535 0.912 0.944 0.889 CA 1.538 19 residues pruned to eliminate duplicates R: 18 37.391 2.179 1.090 0.864 0.882 0.529 CB 1.654 18 residues pruned to eliminate duplicates S: 17 31.377 1.958 0.875 0.927 0.938 0.562 CB 1.597 18 residues pruned to eliminate duplicates T: 16 26.168 2.055 0.540 0.933 0.933 0.600 CB 1.596 16 residues pruned to eliminate duplicates U: 16 34.997 2.192 0.863 0.879 1.000 0.467 CB 1.604 16 residues pruned to eliminate duplicates V: 7 11.950 1.731 0.648 0.809 1.000 0.833 N 1.306 W: 16 35.817 2.083 0.899 0.938 1.000 0.600 CB 1.626 17 residues pruned to eliminate duplicates X: 7 9.844 1.963 0.143 0.888 1.000 0.667 CB 1.290 Y: 16 44.207 2.248 1.146 0.943 1.000 0.600 CB 1.639 16 residues pruned to eliminate duplicates Z: 18 36.812 2.189 1.214 0.923 0.941 0.529 CB 1.375 18 residues pruned to eliminate duplicates Z: 9 11.367 1.835 0.445 0.764 1.000 0.750 CA 1.199 7 residues pruned to eliminate duplicates Z: 17 22.532 1.992 0.592 0.897 0.938 0.812 CB 1.356 17 residues pruned to eliminate duplicates Z: 18 35.244 2.168 1.036 0.940 1.000 0.588 CB 1.345 18 residues pruned to eliminate duplicates Z: 17 46.269 2.306 1.202 0.938 1.000 0.938 CB 1.584 17 residues pruned to eliminate duplicates Z: 18 31.351 1.930 0.791 0.924 1.000 0.824 CA 1.545 16 residues pruned to eliminate duplicates Z: 17 43.582 2.295 1.101 0.929 1.000 0.625 CB 1.581 17 residues pruned to eliminate duplicates Z: 18 22.610 1.837 0.553 0.925 1.000 0.412 CB 1.349 18 residues pruned to eliminate duplicates Z: 19 26.105 1.973 0.636 0.876 0.944 0.778 CA 1.466 19 residues pruned to eliminate duplicates Z: 17 45.244 2.284 1.158 0.933 1.000 0.500 CB 1.602 18 residues pruned to eliminate duplicates Z: 8 11.748 1.907 0.431 0.870 0.857 0.571 CA 1.385 8 residues pruned to eliminate duplicates Z: 17 27.364 1.965 0.836 0.899 0.938 0.250 CB 1.446 17 residues pruned to eliminate duplicates Z: 65 48.085 2.035 0.869 0.636 0.922 0.734 CB 1.509 51 residues pruned to eliminate duplicates Z: 18 32.975 2.087 0.737 0.914 1.000 0.882 CA 1.560 18 residues pruned to eliminate duplicates Z: 17 37.254 2.203 1.077 0.905 1.000 0.562 CB 1.449 17 residues pruned to eliminate duplicates Z: 16 36.178 2.144 1.156 0.915 0.933 0.667 CB 1.530 16 residues pruned to eliminate duplicates Z: 39 34.954 2.022 0.867 0.609 0.921 0.579 CB 1.470 43 residues pruned to eliminate duplicates Z: 37 36.355 2.052 0.852 0.638 0.917 0.556 CB 1.529 38 residues pruned to eliminate duplicates Z: 15 26.337 2.176 0.401 0.912 1.000 0.929 CA 1.636 15 residues pruned to eliminate duplicates Z: 18 31.590 1.911 0.981 0.895 1.000 0.529 CB 1.450 17 residues pruned to eliminate duplicates Z: 80 58.156 2.050 0.904 0.651 0.924 0.582 CB 1.576 80 residues pruned to eliminate duplicates Z: 17 25.606 2.143 0.493 0.901 1.000 0.875 CA 1.427 17 residues pruned to eliminate duplicates Z: 8 12.607 1.893 0.387 0.859 1.000 0.857 CA 1.335 8 residues pruned to eliminate duplicates Z: 17 44.217 2.282 1.200 0.945 1.000 0.625 CB 1.524 17 residues pruned to eliminate duplicates Z: 18 24.546 1.945 0.626 0.877 0.941 0.824 CA 1.452 18 residues pruned to eliminate duplicates Z: 62 49.086 2.071 0.857 0.655 0.918 0.672 CB 1.541 62 residues pruned to eliminate duplicates Z: 19 13.003 1.820 0.583 0.455 0.889 0.667 CB 1.253 19 residues pruned to eliminate duplicates Z: 12 10.941 1.754 0.553 0.455 0.909 0.818 CB 1.395 12 residues pruned to eliminate duplicates Z: 54 53.556 2.092 0.904 0.715 0.962 0.755 CB 1.580 54 residues pruned to eliminate duplicates Z: 36 34.025 2.048 0.866 0.638 0.886 0.571 CA 1.492 36 residues pruned to eliminate duplicates Z: 25 21.986 1.944 0.543 0.710 0.917 0.625 CB 1.348 25 residues pruned to eliminate duplicates Z: 14 11.274 1.754 0.558 0.430 0.846 0.692 CA 1.454 14 residues pruned to eliminate duplicates Z: 6 2.225 1.272 0.468 0.273 0.800 0.200 CB 0.862 Z: 15 31.303 2.038 1.018 0.938 0.929 0.286 CB 1.523 15 residues pruned to eliminate duplicates Z: 36 29.744 1.888 0.893 0.590 0.914 0.514 CB 1.411 36 residues pruned to eliminate duplicates Z: 79 57.011 2.064 0.840 0.676 0.897 0.615 CB 1.610 79 residues pruned to eliminate duplicates Z: 19 19.282 1.857 0.624 0.719 0.889 0.722 CA 1.391 19 residues pruned to eliminate duplicates Z: 14 25.965 1.836 0.925 0.888 1.000 0.846 CB 1.468 14 residues pruned to eliminate duplicates Z: 17 36.442 2.233 1.042 0.922 0.938 0.625 CB 1.499 17 residues pruned to eliminate duplicates Z: 38 36.605 2.038 0.959 0.615 0.919 0.541 CB 1.472 38 residues pruned to eliminate duplicates Z: 17 40.824 2.215 0.902 0.946 1.000 0.812 CB 1.676 17 residues pruned to eliminate duplicates Z: 29 27.486 1.959 0.802 0.563 0.893 0.536 CB 1.550 29 residues pruned to eliminate duplicates Z: 7 8.367 1.499 0.757 0.850 1.000 0.833 N 0.961 7 residues pruned to eliminate duplicates Z: 38 35.171 1.993 0.898 0.651 0.973 0.649 CB 1.365 38 residues pruned to eliminate duplicates Z: 34 37.314 2.045 0.784 0.667 0.970 0.667 CB 1.574 34 residues pruned to eliminate duplicates Z: 17 40.555 2.278 1.130 0.926 1.000 0.438 CB 1.465 17 residues pruned to eliminate duplicates Z: 8 3.945 1.479 0.311 0.322 0.857 0.714 CA 1.092 8 residues pruned to eliminate duplicates Z: 7 5.254 1.670 0.185 0.701 0.833 0.500 CB 1.083 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 39.151 2.229 0.949 0.938 0.938 0.812 CA 1.671 17 residues pruned to eliminate duplicates Z: 21 33.940 2.127 0.844 0.747 0.900 0.600 CB 1.725 20 residues pruned to eliminate duplicates Z: 17 36.684 2.089 1.099 0.924 0.875 0.438 CA 1.679 17 residues pruned to eliminate duplicates Z: 18 31.568 2.213 0.661 0.816 0.941 0.588 CA 1.681 18 residues pruned to eliminate duplicates Z: 18 39.406 2.243 0.883 0.829 1.000 0.529 CA 1.703 18 residues pruned to eliminate duplicates Z: 24 26.868 1.952 0.694 0.726 0.913 0.478 CB 1.514 24 residues pruned to eliminate duplicates Z: 18 38.534 2.240 0.855 0.819 1.000 0.529 CA 1.705 18 residues pruned to eliminate duplicates Z: 20 25.872 2.055 0.779 0.780 0.895 0.474 CB 1.417 20 residues pruned to eliminate duplicates Z: 18 34.819 2.201 1.039 0.828 0.824 0.529 CA 1.720 18 residues pruned to eliminate duplicates Z: 16 33.165 2.246 1.038 0.925 0.800 0.400 CB 1.641 16 residues pruned to eliminate duplicates Z: 19 32.074 2.152 0.930 0.817 0.833 0.333 CB 1.659 19 residues pruned to eliminate duplicates Z: 21 30.044 2.104 0.887 0.756 0.850 0.350 CB 1.586 21 residues pruned to eliminate duplicates Z: 19 28.202 2.035 0.993 0.746 0.889 0.444 CB 1.480 19 residues pruned to eliminate duplicates Z: 6 3.706 1.522 0.302 0.589 0.800 0.800 CB 0.960 6 residues pruned to eliminate duplicates Z: 63 51.789 2.048 0.888 0.675 0.952 0.710 CB 1.522 63 residues pruned to eliminate duplicates Z: 7 10.740 1.712 0.608 0.688 1.000 0.833 CA 1.341 7 residues pruned to eliminate duplicates Z: 62 49.849 2.058 0.830 0.652 0.934 0.754 CB 1.574 62 residues pruned to eliminate duplicates Z: 63 48.879 2.038 0.837 0.655 0.935 0.726 CB 1.535 63 residues pruned to eliminate duplicates Z: 39 39.581 2.041 0.950 0.618 0.947 0.711 CB 1.524 39 residues pruned to eliminate duplicates Z: 62 49.867 2.049 0.830 0.650 0.951 0.689 CB 1.557 62 residues pruned to eliminate duplicates Z: 46 37.193 2.035 0.813 0.615 0.889 0.667 CB 1.517 46 residues pruned to eliminate duplicates Z: 61 51.249 2.076 0.817 0.660 0.950 0.700 CB 1.592 61 residues pruned to eliminate duplicates Z: 62 46.354 2.063 0.809 0.651 0.902 0.754 CB 1.533 62 residues pruned to eliminate duplicates Z: 62 52.799 2.056 0.912 0.663 0.951 0.656 CB 1.556 62 residues pruned to eliminate duplicates Z: 62 50.057 2.072 0.802 0.661 0.951 0.721 CB 1.555 62 residues pruned to eliminate duplicates Z: 62 48.577 2.064 0.806 0.660 0.918 0.787 CB 1.568 62 residues pruned to eliminate duplicates Z: 34 40.414 2.072 1.050 0.630 0.939 0.697 CB 1.561 34 residues pruned to eliminate duplicates Z: 62 48.645 2.063 0.847 0.660 0.918 0.721 CB 1.535 63 residues pruned to eliminate duplicates Z: 16 43.410 2.328 1.000 0.946 1.000 0.800 CA 1.664 16 residues pruned to eliminate duplicates Z: 63 48.201 2.032 0.870 0.644 0.919 0.726 CA 1.532 63 residues pruned to eliminate duplicates Z: 61 51.988 2.066 0.876 0.641 0.967 0.600 CB 1.570 61 residues pruned to eliminate duplicates Z: 16 38.050 2.299 0.919 0.909 0.933 0.467 CA 1.694 16 residues pruned to eliminate duplicates Z: 63 45.653 2.023 0.792 0.669 0.887 0.629 CB 1.542 63 residues pruned to eliminate duplicates Z: 17 44.448 2.291 1.241 0.888 1.000 0.625 CB 1.559 17 residues pruned to eliminate duplicates Z: 40 33.396 2.001 0.940 0.571 0.897 0.615 CB 1.433 40 residues pruned to eliminate duplicates Z: 64 49.664 2.042 0.837 0.665 0.937 0.683 CB 1.528 64 residues pruned to eliminate duplicates Z: 62 47.874 2.057 0.844 0.631 0.934 0.557 CB 1.529 62 residues pruned to eliminate duplicates Z: 60 48.940 2.052 0.831 0.637 0.932 0.593 CB 1.600 60 residues pruned to eliminate duplicates Z: 64 52.157 2.029 0.881 0.648 0.968 0.667 CB 1.548 64 residues pruned to eliminate duplicates Z: 62 46.489 2.029 0.766 0.667 0.918 0.672 CB 1.551 62 residues pruned to eliminate duplicates Z: 62 50.083 2.074 0.864 0.648 0.934 0.689 CB 1.547 62 residues pruned to eliminate duplicates Z: 79 57.694 2.079 0.850 0.685 0.910 0.615 CB 1.575 79 residues pruned to eliminate duplicates Z: 64 50.883 2.029 0.862 0.667 0.952 0.683 CB 1.527 63 residues pruned to eliminate duplicates Z: 19 41.416 2.260 1.126 0.819 1.000 0.556 CA 1.540 19 residues pruned to eliminate duplicates Z: 62 54.049 2.061 0.951 0.649 0.951 0.721 CB 1.576 62 residues pruned to eliminate duplicates Z: 62 48.833 2.058 0.851 0.662 0.934 0.623 CB 1.512 62 residues pruned to eliminate duplicates Z: 63 52.289 2.058 0.865 0.660 0.952 0.710 CB 1.566 63 residues pruned to eliminate duplicates Z: 30 33.677 2.024 0.755 0.687 0.966 0.759 CB 1.537 30 residues pruned to eliminate duplicates Z: 60 51.693 2.081 0.839 0.661 0.966 0.695 CB 1.568 60 residues pruned to eliminate duplicates Z: 64 49.701 2.025 0.791 0.664 0.952 0.714 CB 1.558 64 residues pruned to eliminate duplicates Z: 8 13.684 1.884 0.496 0.798 1.000 0.571 CA 1.413 8 residues pruned to eliminate duplicates Z: 62 50.521 2.067 0.877 0.676 0.934 0.656 CB 1.518 63 residues pruned to eliminate duplicates Z: 8 10.465 1.875 0.492 0.794 0.857 0.429 CB 1.274 8 residues pruned to eliminate duplicates Z: 60 50.532 2.064 0.821 0.675 0.966 0.661 CB 1.543 60 residues pruned to eliminate duplicates Z: 61 53.226 2.062 0.884 0.663 0.967 0.600 CB 1.573 61 residues pruned to eliminate duplicates Z: 63 49.003 2.067 0.766 0.649 0.952 0.645 CB 1.560 63 residues pruned to eliminate duplicates Z: 62 48.576 2.041 0.743 0.672 0.967 0.689 CB 1.543 62 residues pruned to eliminate duplicates Z: 61 54.124 2.071 0.873 0.675 0.967 0.717 CB 1.586 61 residues pruned to eliminate duplicates Z: 62 52.403 2.072 0.829 0.665 0.967 0.639 CB 1.571 62 residues pruned to eliminate duplicates Z: 16 31.165 2.074 0.880 0.916 0.933 0.733 CA 1.562 16 residues pruned to eliminate duplicates Z: 63 48.248 2.041 0.789 0.642 0.952 0.645 CB 1.543 63 residues pruned to eliminate duplicates Z: 62 53.277 2.076 0.857 0.667 0.967 0.705 CB 1.568 62 residues pruned to eliminate duplicates Z: 62 51.869 2.080 0.866 0.667 0.951 0.639 CB 1.542 62 residues pruned to eliminate duplicates Z: 61 51.017 2.069 0.870 0.654 0.950 0.683 CB 1.552 61 residues pruned to eliminate duplicates Z: 61 53.197 2.075 0.844 0.668 0.967 0.683 CB 1.590 61 residues pruned to eliminate duplicates Z: 63 54.791 2.047 0.959 0.668 0.968 0.710 CB 1.535 62 residues pruned to eliminate duplicates Z: 16 37.664 2.091 0.933 0.944 1.000 0.600 CA 1.666 17 residues pruned to eliminate duplicates Z: 17 29.567 1.997 0.732 0.933 0.938 0.688 CA 1.591 17 residues pruned to eliminate duplicates Z: 61 48.404 2.047 0.918 0.658 0.900 0.567 CB 1.527 61 residues pruned to eliminate duplicates Z: 62 54.139 2.072 0.947 0.647 0.951 0.590 CB 1.575 63 residues pruned to eliminate duplicates 77 residues left after pruning, divided into chains as follows: A: 77 CC for partial structure against native data = 45.07 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.396, Connect. = 0.765 for dens.mod. cycle 1 = 0.300, Contrast = 0.437, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.533, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.542, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 451 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 100 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 31.029 2.254 0.656 0.893 0.941 0.765 CB 1.538 B: 17 44.400 2.335 0.994 0.918 1.000 0.875 CB 1.681 18 residues pruned to eliminate duplicates C: 16 47.307 2.355 1.057 0.933 1.000 0.800 CA 1.759 17 residues pruned to eliminate duplicates D: 17 34.306 2.264 0.687 0.887 1.000 0.875 CA 1.619 17 residues pruned to eliminate duplicates E: 19 22.126 1.905 0.617 0.813 0.889 0.722 CB 1.450 F: 74 51.421 2.054 0.724 0.670 0.904 0.671 CB 1.606 35 residues pruned to eliminate duplicates G: 15 33.212 2.323 0.723 0.938 0.929 0.929 CA 1.660 15 residues pruned to eliminate duplicates H: 17 30.579 2.088 0.692 0.934 0.938 0.750 CA 1.610 13 residues pruned to eliminate duplicates I: 17 32.430 2.071 0.936 0.948 0.938 0.625 CB 1.489 17 residues pruned to eliminate duplicates J: 16 25.690 1.978 0.699 0.885 0.933 0.600 CB 1.527 15 residues pruned to eliminate duplicates K: 16 22.527 1.986 0.487 0.894 0.933 0.733 CB 1.513 16 residues pruned to eliminate duplicates L: 18 35.203 2.224 0.923 0.898 0.941 0.882 CB 1.518 18 residues pruned to eliminate duplicates M: 14 32.940 2.198 0.930 0.903 0.923 0.308 CB 1.664 14 residues pruned to eliminate duplicates N: 9 10.706 1.975 0.302 0.863 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates O: 17 29.551 2.091 0.673 0.910 0.875 0.688 CA 1.712 17 residues pruned to eliminate duplicates P: 17 31.508 1.971 0.754 0.935 1.000 0.562 CB 1.587 17 residues pruned to eliminate duplicates Q: 17 44.917 2.250 1.391 0.878 0.938 0.625 CB 1.615 17 residues pruned to eliminate duplicates R: 17 44.672 2.291 1.104 0.940 1.000 0.688 CB 1.609 17 residues pruned to eliminate duplicates S: 16 30.393 2.183 0.558 0.942 1.000 0.933 CA 1.600 16 residues pruned to eliminate duplicates T: 16 35.398 2.201 0.848 0.934 0.933 0.733 CB 1.678 16 residues pruned to eliminate duplicates U: 7 8.529 1.935 0.021 0.898 1.000 0.833 CB 1.261 7 residues pruned to eliminate duplicates V: 17 31.132 2.126 0.758 0.935 1.000 0.938 CA 1.451 17 residues pruned to eliminate duplicates W: 14 31.724 2.195 0.825 0.912 0.923 0.692 CB 1.685 14 residues pruned to eliminate duplicates X: 17 38.833 2.239 1.081 0.876 0.938 0.750 CA 1.615 17 residues pruned to eliminate duplicates Y: 17 37.406 2.106 0.906 0.940 1.000 0.438 CB 1.618 17 residues pruned to eliminate duplicates Z: 17 41.853 2.265 1.081 0.916 0.938 0.375 CA 1.672 17 residues pruned to eliminate duplicates Z: 17 30.922 2.113 0.802 0.916 0.875 0.438 CA 1.639 17 residues pruned to eliminate duplicates Z: 17 29.163 1.941 0.787 0.922 1.000 0.938 CA 1.479 17 residues pruned to eliminate duplicates Z: 18 25.068 1.969 0.640 0.844 0.941 0.824 CA 1.488 18 residues pruned to eliminate duplicates Z: 9 9.633 1.744 0.269 0.850 1.000 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 81 52.836 2.022 0.800 0.664 0.900 0.575 CB 1.549 81 residues pruned to eliminate duplicates Z: 18 34.571 2.203 1.212 0.862 0.882 0.471 CB 1.432 18 residues pruned to eliminate duplicates Z: 7 9.954 1.765 0.270 0.824 1.000 0.667 N 1.369 7 residues pruned to eliminate duplicates Z: 17 29.139 1.953 0.773 0.936 0.938 0.562 CB 1.563 17 residues pruned to eliminate duplicates Z: 17 22.992 1.936 0.483 0.903 1.000 0.375 CB 1.428 17 residues pruned to eliminate duplicates Z: 18 39.228 2.154 0.964 0.928 1.000 0.588 CB 1.575 18 residues pruned to eliminate duplicates Z: 18 26.326 1.880 0.751 0.925 0.882 0.353 CB 1.543 18 residues pruned to eliminate duplicates Z: 17 43.274 2.320 0.975 0.937 1.000 0.625 CB 1.643 17 residues pruned to eliminate duplicates Z: 17 27.007 2.065 0.708 0.917 0.938 0.875 CA 1.441 17 residues pruned to eliminate duplicates Z: 17 27.516 2.199 0.447 0.891 1.000 1.000 CA 1.554 17 residues pruned to eliminate duplicates Z: 13 30.281 2.060 0.741 0.932 1.000 0.500 CA 1.703 13 residues pruned to eliminate duplicates Z: 8 13.722 1.891 0.358 0.861 1.000 0.857 CB 1.484 8 residues pruned to eliminate duplicates Z: 69 46.247 2.033 0.813 0.592 0.882 0.544 CB 1.580 69 residues pruned to eliminate duplicates Z: 9 12.520 1.933 0.703 0.735 0.875 0.375 CA 1.244 9 residues pruned to eliminate duplicates Z: 17 32.098 2.091 0.653 0.895 1.000 0.750 CA 1.665 17 residues pruned to eliminate duplicates Z: 22 16.448 1.842 0.470 0.445 0.905 0.667 CB 1.552 22 residues pruned to eliminate duplicates Z: 32 25.048 1.869 0.849 0.575 0.839 0.484 CB 1.445 32 residues pruned to eliminate duplicates Z: 16 26.707 2.147 0.634 0.894 0.867 0.400 CB 1.626 16 residues pruned to eliminate duplicates Z: 7 5.371 1.626 0.578 0.510 0.667 0.333 N 1.269 7 residues pruned to eliminate duplicates Z: 58 52.952 2.090 0.742 0.691 0.982 0.754 CA 1.647 58 residues pruned to eliminate duplicates Z: 9 8.493 1.634 0.242 0.789 1.000 0.625 CB 1.148 9 residues pruned to eliminate duplicates Z: 37 38.096 2.059 0.861 0.639 0.944 0.639 CB 1.541 37 residues pruned to eliminate duplicates Z: 7 9.819 1.777 0.646 0.840 0.833 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 18 26.747 1.961 0.693 0.884 0.941 0.882 CA 1.500 18 residues pruned to eliminate duplicates Z: 7 11.661 1.744 0.531 0.811 1.000 0.667 CB 1.360 7 residues pruned to eliminate duplicates Z: 8 4.240 1.486 0.810 0.403 0.857 0.429 CA 0.770 8 residues pruned to eliminate duplicates Z: 77 52.346 2.028 0.799 0.637 0.908 0.500 CB 1.595 77 residues pruned to eliminate duplicates Z: 17 26.540 2.000 0.771 0.893 0.938 0.500 CB 1.435 17 residues pruned to eliminate duplicates Z: 6 3.428 1.587 -0.135 0.633 0.800 0.800 CA 1.232 6 residues pruned to eliminate duplicates Z: 8 17.073 2.012 0.616 0.804 1.000 0.571 CB 1.523 8 residues pruned to eliminate duplicates Z: 58 38.843 1.990 0.730 0.615 0.895 0.474 CB 1.497 58 residues pruned to eliminate duplicates Z: 7 9.673 1.739 0.571 0.848 1.000 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 16 28.192 2.001 0.713 0.922 1.000 0.333 CB 1.493 16 residues pruned to eliminate duplicates Z: 37 33.020 2.029 0.759 0.658 0.889 0.611 CA 1.498 37 residues pruned to eliminate duplicates Z: 7 10.137 1.795 0.235 0.822 1.000 0.833 CA 1.413 7 residues pruned to eliminate duplicates Z: 19 10.996 1.741 0.520 0.406 0.833 0.611 CB 1.297 19 residues pruned to eliminate duplicates Z: 8 9.827 1.741 0.375 0.805 0.857 0.714 CB 1.388 8 residues pruned to eliminate duplicates Z: 78 53.535 2.071 0.708 0.660 0.948 0.662 CA 1.569 78 residues pruned to eliminate duplicates Z: 7 8.080 1.642 0.431 0.779 0.833 0.333 CB 1.317 7 residues pruned to eliminate duplicates Z: 32 31.689 1.973 0.674 0.646 0.968 0.613 CA 1.554 32 residues pruned to eliminate duplicates Z: 8 9.992 1.834 0.134 0.900 1.000 1.000 CA 1.298 8 residues pruned to eliminate duplicates Z: 7 4.296 2.011 0.004 0.773 0.500 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 18 25.011 1.963 0.818 0.812 0.882 0.176 CB 1.467 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 40.308 2.137 1.000 0.835 1.000 0.556 CB 1.666 18 residues pruned to eliminate duplicates Z: 17 30.845 2.116 0.779 0.911 0.938 0.750 CA 1.548 17 residues pruned to eliminate duplicates Z: 20 32.770 2.079 0.810 0.802 0.947 0.684 CA 1.620 20 residues pruned to eliminate duplicates Z: 18 31.750 2.183 0.598 0.805 1.000 0.588 CA 1.692 18 residues pruned to eliminate duplicates Z: 16 29.661 2.129 0.805 0.905 0.933 0.467 CA 1.521 16 residues pruned to eliminate duplicates Z: 18 36.053 2.208 0.742 0.806 1.000 0.471 CA 1.741 18 residues pruned to eliminate duplicates Z: 16 37.716 2.202 0.821 0.900 1.000 0.533 CB 1.734 16 residues pruned to eliminate duplicates Z: 20 28.332 2.042 0.766 0.785 0.947 0.368 CB 1.480 20 residues pruned to eliminate duplicates Z: 19 33.942 2.130 0.808 0.814 1.000 0.500 CB 1.582 19 residues pruned to eliminate duplicates Z: 16 40.322 2.190 0.965 0.895 1.000 0.333 CB 1.735 18 residues pruned to eliminate duplicates Z: 17 35.473 2.096 1.024 0.916 0.875 0.125 CA 1.687 17 residues pruned to eliminate duplicates Z: 19 31.046 2.081 0.984 0.772 0.833 0.333 CA 1.672 19 residues pruned to eliminate duplicates Z: 14 18.105 1.918 1.184 0.581 0.769 0.154 CA 1.441 14 residues pruned to eliminate duplicates Z: 66 49.220 2.067 0.844 0.598 0.908 0.569 CB 1.607 64 residues pruned to eliminate duplicates Z: 7 10.901 1.714 0.617 0.707 1.000 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 41 34.536 2.022 0.781 0.580 0.900 0.700 CB 1.560 41 residues pruned to eliminate duplicates Z: 58 53.500 2.091 0.819 0.671 0.982 0.772 CB 1.619 58 residues pruned to eliminate duplicates Z: 62 49.000 2.070 0.737 0.662 0.934 0.787 CB 1.607 62 residues pruned to eliminate duplicates Z: 61 51.748 2.070 0.777 0.665 0.950 0.733 CB 1.641 62 residues pruned to eliminate duplicates Z: 6 10.053 1.800 0.592 0.492 1.000 0.800 CA 1.581 6 residues pruned to eliminate duplicates Z: 80 59.267 2.043 0.809 0.685 0.949 0.646 CB 1.604 80 residues pruned to eliminate duplicates Z: 8 12.091 1.701 0.802 0.806 0.857 0.714 CB 1.331 8 residues pruned to eliminate duplicates Z: 59 51.948 2.061 0.753 0.689 0.983 0.776 CB 1.615 59 residues pruned to eliminate duplicates Z: 58 53.807 2.102 0.741 0.689 1.000 0.772 CA 1.637 58 residues pruned to eliminate duplicates Z: 61 51.919 2.055 0.820 0.654 0.967 0.667 CA 1.606 61 residues pruned to eliminate duplicates Z: 19 34.898 2.204 0.929 0.788 0.944 0.722 CA 1.590 19 residues pruned to eliminate duplicates Z: 81 51.374 1.997 0.725 0.623 0.938 0.650 CB 1.583 81 residues pruned to eliminate duplicates Z: 60 50.011 2.059 0.795 0.697 0.932 0.712 CB 1.580 60 residues pruned to eliminate duplicates Z: 38 35.729 2.028 0.875 0.614 0.919 0.595 CB 1.509 38 residues pruned to eliminate duplicates Z: 79 59.529 2.063 0.905 0.650 0.923 0.615 CB 1.616 79 residues pruned to eliminate duplicates Z: 38 35.319 2.047 0.803 0.595 0.919 0.649 CB 1.563 38 residues pruned to eliminate duplicates Z: 67 49.409 2.050 0.855 0.602 0.909 0.576 CB 1.596 67 residues pruned to eliminate duplicates Z: 17 46.891 2.330 1.125 0.942 1.000 0.750 CB 1.642 17 residues pruned to eliminate duplicates Z: 58 36.928 1.992 0.685 0.564 0.930 0.614 CB 1.472 58 residues pruned to eliminate duplicates Z: 62 44.788 2.046 0.687 0.649 0.934 0.656 CB 1.548 62 residues pruned to eliminate duplicates Z: 58 49.668 2.077 0.843 0.665 0.912 0.719 CB 1.617 58 residues pruned to eliminate duplicates Z: 59 49.878 2.089 0.837 0.671 0.897 0.672 CB 1.625 59 residues pruned to eliminate duplicates Z: 58 51.869 2.091 0.831 0.666 0.965 0.667 CB 1.595 58 residues pruned to eliminate duplicates Z: 79 58.054 2.065 0.789 0.661 0.949 0.603 CB 1.616 79 residues pruned to eliminate duplicates Z: 18 37.920 2.242 1.091 0.881 0.941 0.765 CB 1.510 18 residues pruned to eliminate duplicates Z: 59 50.930 2.093 0.753 0.670 0.966 0.690 CB 1.614 59 residues pruned to eliminate duplicates Z: 62 49.152 2.059 0.798 0.639 0.934 0.672 CB 1.598 62 residues pruned to eliminate duplicates Z: 62 49.606 2.057 0.760 0.667 0.951 0.672 CB 1.580 62 residues pruned to eliminate duplicates Z: 61 47.799 2.052 0.732 0.645 0.950 0.633 CB 1.597 61 residues pruned to eliminate duplicates Z: 62 48.164 2.035 0.776 0.661 0.934 0.689 CB 1.572 62 residues pruned to eliminate duplicates Z: 63 50.206 2.036 0.831 0.671 0.935 0.726 CB 1.561 63 residues pruned to eliminate duplicates Z: 29 31.109 2.050 0.557 0.683 1.000 0.714 CA 1.556 29 residues pruned to eliminate duplicates Z: 77 57.532 2.078 0.758 0.670 0.947 0.579 CB 1.630 77 residues pruned to eliminate duplicates Z: 79 56.400 2.065 0.808 0.662 0.910 0.615 CB 1.617 79 residues pruned to eliminate duplicates Z: 36 42.184 2.110 0.809 0.703 1.000 0.657 CA 1.553 36 residues pruned to eliminate duplicates Z: 62 50.188 2.032 0.793 0.665 0.951 0.656 CB 1.593 62 residues pruned to eliminate duplicates Z: 61 52.576 2.041 0.880 0.660 0.950 0.683 CB 1.606 61 residues pruned to eliminate duplicates Z: 65 46.486 1.995 0.690 0.638 0.969 0.688 CB 1.563 65 residues pruned to eliminate duplicates Z: 79 57.329 2.065 0.841 0.657 0.923 0.615 CB 1.599 79 residues pruned to eliminate duplicates Z: 61 49.535 2.052 0.816 0.648 0.950 0.650 CB 1.573 61 residues pruned to eliminate duplicates Z: 64 45.790 2.008 0.725 0.635 0.952 0.667 CB 1.541 64 residues pruned to eliminate duplicates Z: 30 34.834 2.016 0.706 0.721 1.000 0.724 CA 1.541 29 residues pruned to eliminate duplicates Z: 18 26.854 1.934 0.745 0.880 0.941 0.765 CA 1.487 18 residues pruned to eliminate duplicates Z: 78 49.013 2.044 0.722 0.641 0.909 0.519 CB 1.530 78 residues pruned to eliminate duplicates Z: 61 50.263 2.065 0.725 0.661 0.967 0.533 CA 1.623 61 residues pruned to eliminate duplicates Z: 63 50.052 2.038 0.792 0.642 0.968 0.629 CB 1.576 63 residues pruned to eliminate duplicates Z: 62 44.502 2.029 0.746 0.649 0.885 0.557 CB 1.581 62 residues pruned to eliminate duplicates Z: 62 52.272 2.053 0.810 0.665 0.967 0.672 CB 1.598 62 residues pruned to eliminate duplicates Z: 61 51.056 2.063 0.772 0.668 0.967 0.583 CB 1.597 61 residues pruned to eliminate duplicates Z: 29 34.613 2.069 0.718 0.730 0.929 0.500 CA 1.611 29 residues pruned to eliminate duplicates Z: 29 34.408 2.045 0.769 0.692 0.964 0.571 CB 1.565 29 residues pruned to eliminate duplicates Z: 13 8.167 1.456 0.774 0.327 0.917 0.167 N 1.204 5 residues pruned to eliminate duplicates Z: 16 35.928 2.070 0.868 0.949 1.000 0.333 CB 1.656 16 residues pruned to eliminate duplicates 79 residues left after pruning, divided into chains as follows: A: 79 CC for partial structure against native data = 46.25 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.394, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.436, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.525, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 435 peaks > 0.5 sigma used to seed fragment search Space for about 97 unique residues taking solvent into account 96 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 40.295 2.295 0.826 0.948 1.000 0.875 CB 1.660 B: 16 34.144 2.251 0.765 0.929 1.000 0.800 CA 1.552 17 residues pruned to eliminate duplicates C: 17 30.495 1.949 0.860 0.878 1.000 0.688 CA 1.526 D: 16 36.185 2.342 0.628 0.933 1.000 0.867 CA 1.710 16 residues pruned to eliminate duplicates E: 17 30.119 1.987 0.841 0.904 0.938 0.625 CA 1.563 17 residues pruned to eliminate duplicates F: 16 45.628 2.348 1.043 0.926 1.000 0.733 CA 1.722 16 residues pruned to eliminate duplicates G: 17 40.997 2.229 1.136 0.906 0.938 0.875 CB 1.633 17 residues pruned to eliminate duplicates H: 13 34.676 2.315 1.177 0.867 0.917 0.833 CA 1.586 13 residues pruned to eliminate duplicates I: 79 54.784 2.079 0.797 0.647 0.910 0.615 CB 1.590 31 residues pruned to eliminate duplicates J: 17 33.296 2.092 0.740 0.921 1.000 0.562 CA 1.610 20 residues pruned to eliminate duplicates K: 17 31.689 2.005 0.959 0.870 0.938 0.562 CA 1.571 18 residues pruned to eliminate duplicates L: 8 11.057 1.928 0.125 0.873 1.000 0.714 CB 1.403 8 residues pruned to eliminate duplicates M: 16 29.538 2.086 0.580 0.930 1.000 0.800 CA 1.618 16 residues pruned to eliminate duplicates N: 16 26.394 2.146 0.432 0.908 1.000 0.667 CA 1.574 16 residues pruned to eliminate duplicates O: 20 22.767 1.811 0.728 0.804 0.947 0.737 CA 1.351 19 residues pruned to eliminate duplicates P: 17 48.348 2.266 1.328 0.942 1.000 0.562 CB 1.589 17 residues pruned to eliminate duplicates Q: 16 29.234 2.142 0.776 0.922 0.867 0.600 CB 1.610 16 residues pruned to eliminate duplicates R: 7 10.985 1.801 0.440 0.829 1.000 0.667 N 1.300 7 residues pruned to eliminate duplicates S: 18 26.083 1.927 0.454 0.888 1.000 0.765 CA 1.626 18 residues pruned to eliminate duplicates T: 17 40.688 2.289 0.918 0.933 1.000 0.812 CB 1.617 17 residues pruned to eliminate duplicates U: 16 32.824 2.152 0.781 0.924 0.933 0.800 CB 1.664 16 residues pruned to eliminate duplicates V: 13 22.383 2.038 0.853 0.790 0.917 0.583 CB 1.447 13 residues pruned to eliminate duplicates W: 8 9.287 1.907 0.051 0.863 1.000 0.571 CB 1.286 8 residues pruned to eliminate duplicates X: 18 25.934 1.991 0.496 0.916 1.000 0.882 CA 1.492 18 residues pruned to eliminate duplicates Y: 12 30.697 2.078 1.080 0.870 1.000 0.545 CA 1.562 12 residues pruned to eliminate duplicates Z: 8 11.808 1.888 0.456 0.858 0.857 0.571 CA 1.394 8 residues pruned to eliminate duplicates Z: 16 28.861 2.297 0.403 0.938 1.000 0.933 CA 1.607 16 residues pruned to eliminate duplicates Z: 20 24.482 1.788 0.836 0.828 0.947 0.579 CB 1.359 20 residues pruned to eliminate duplicates Z: 17 28.632 1.946 0.596 0.924 1.000 0.938 CA 1.618 17 residues pruned to eliminate duplicates Z: 17 36.163 2.023 1.096 0.927 0.938 0.500 CB 1.593 17 residues pruned to eliminate duplicates Z: 16 24.872 2.169 0.503 0.893 0.867 0.733 CA 1.632 16 residues pruned to eliminate duplicates Z: 48 32.968 1.974 0.767 0.515 0.894 0.447 CB 1.521 48 residues pruned to eliminate duplicates Z: 16 37.910 2.283 0.883 0.938 1.000 0.600 CA 1.583 16 residues pruned to eliminate duplicates Z: 17 39.323 2.293 0.793 0.926 1.000 0.812 CB 1.677 17 residues pruned to eliminate duplicates Z: 18 30.988 1.927 0.948 0.901 1.000 0.765 CA 1.429 18 residues pruned to eliminate duplicates Z: 16 29.021 2.126 0.650 0.890 0.933 0.733 CA 1.646 16 residues pruned to eliminate duplicates Z: 16 33.770 2.268 0.677 0.919 1.000 0.933 CA 1.616 16 residues pruned to eliminate duplicates Z: 15 16.000 1.833 0.745 0.830 0.857 0.429 CB 1.173 15 residues pruned to eliminate duplicates Z: 17 38.666 2.292 0.940 0.917 0.938 0.625 CB 1.637 17 residues pruned to eliminate duplicates Z: 17 29.448 1.936 0.848 0.917 1.000 0.500 CA 1.453 17 residues pruned to eliminate duplicates Z: 15 34.429 2.216 1.023 0.903 0.857 0.643 CA 1.707 15 residues pruned to eliminate duplicates Z: 17 24.084 1.951 0.566 0.881 0.938 0.625 CA 1.522 17 residues pruned to eliminate duplicates Z: 17 33.164 2.091 0.728 0.912 1.000 0.875 CA 1.625 17 residues pruned to eliminate duplicates Z: 9 11.753 1.824 0.396 0.801 0.875 0.500 CA 1.433 9 residues pruned to eliminate duplicates Z: 17 45.208 2.328 1.249 0.942 0.938 0.625 CB 1.597 17 residues pruned to eliminate duplicates Z: 9 12.383 1.785 0.418 0.805 1.000 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 18 20.134 1.845 0.394 0.862 1.000 0.824 CA 1.394 18 residues pruned to eliminate duplicates Z: 11 8.003 1.770 0.300 0.481 0.800 0.600 CB 1.402 11 residues pruned to eliminate duplicates Z: 18 33.256 2.145 0.848 0.920 1.000 0.647 CB 1.433 18 residues pruned to eliminate duplicates Z: 17 28.938 2.003 0.887 0.899 0.875 0.312 CB 1.564 17 residues pruned to eliminate duplicates Z: 8 11.983 1.703 0.670 0.833 0.857 0.571 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 13.476 1.791 0.677 0.848 0.857 0.571 CB 1.468 8 residues pruned to eliminate duplicates Z: 7 9.501 1.598 0.301 0.869 1.000 0.833 CA 1.362 7 residues pruned to eliminate duplicates Z: 17 35.197 2.239 0.810 0.916 1.000 0.562 CB 1.533 17 residues pruned to eliminate duplicates Z: 9 8.980 1.578 0.578 0.827 0.875 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 15 35.203 2.022 1.310 0.912 0.857 0.500 CA 1.664 15 residues pruned to eliminate duplicates Z: 60 49.073 2.091 0.750 0.662 0.915 0.661 CB 1.642 60 residues pruned to eliminate duplicates Z: 59 48.803 2.093 0.765 0.654 0.931 0.603 CA 1.615 59 residues pruned to eliminate duplicates Z: 17 33.216 2.289 0.627 0.915 1.000 0.625 CB 1.576 17 residues pruned to eliminate duplicates Z: 79 51.969 2.063 0.738 0.651 0.897 0.590 CB 1.590 79 residues pruned to eliminate duplicates Z: 17 34.038 2.030 0.935 0.892 1.000 0.500 CB 1.556 18 residues pruned to eliminate duplicates Z: 34 31.548 2.043 0.722 0.591 0.939 0.485 CB 1.524 34 residues pruned to eliminate duplicates Z: 37 37.845 2.100 0.707 0.669 0.944 0.556 CA 1.594 37 residues pruned to eliminate duplicates Z: 54 50.251 2.127 0.727 0.704 0.962 0.698 CA 1.622 54 residues pruned to eliminate duplicates Z: 16 28.078 2.124 0.608 0.911 0.933 0.867 CA 1.612 16 residues pruned to eliminate duplicates Z: 16 28.336 2.073 0.731 0.883 1.000 0.667 CA 1.474 16 residues pruned to eliminate duplicates Z: 19 27.563 1.904 0.869 0.826 0.944 0.611 CA 1.457 19 residues pruned to eliminate duplicates Z: 80 58.237 2.070 0.817 0.650 0.949 0.620 CB 1.596 77 residues pruned to eliminate duplicates Z: 15 13.870 1.773 0.688 0.611 0.786 0.714 CB 1.419 15 residues pruned to eliminate duplicates Z: 7 8.925 1.697 0.384 0.831 1.000 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 45 37.784 2.016 0.819 0.693 0.909 0.614 CB 1.432 19 residues pruned to eliminate duplicates Z: 15 26.749 2.043 0.753 0.873 0.929 0.714 CB 1.565 15 residues pruned to eliminate duplicates Z: 16 26.365 2.010 1.025 0.889 0.867 0.267 CB 1.390 16 residues pruned to eliminate duplicates Z: 10 11.478 1.679 0.449 0.776 1.000 0.778 CA 1.233 10 residues pruned to eliminate duplicates Z: 8 11.025 1.612 0.534 0.876 1.000 0.571 CB 1.225 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 32.349 2.083 0.730 0.814 1.000 0.556 CB 1.611 19 residues pruned to eliminate duplicates Z: 21 25.406 2.067 0.653 0.717 0.900 0.600 CA 1.518 21 residues pruned to eliminate duplicates Z: 19 37.609 2.126 1.021 0.785 1.000 0.667 CA 1.606 19 residues pruned to eliminate duplicates Z: 44 29.894 1.951 0.680 0.581 0.837 0.558 CA 1.537 44 residues pruned to eliminate duplicates Z: 21 27.841 2.071 0.672 0.727 0.950 0.500 CB 1.543 21 residues pruned to eliminate duplicates Z: 19 26.120 2.104 0.722 0.767 0.833 0.556 CB 1.610 19 residues pruned to eliminate duplicates Z: 20 28.079 2.063 0.864 0.781 0.895 0.474 CB 1.462 20 residues pruned to eliminate duplicates Z: 19 29.495 2.093 0.704 0.767 0.944 0.500 CB 1.629 19 residues pruned to eliminate duplicates Z: 19 32.028 2.076 1.012 0.774 0.889 0.333 CB 1.596 19 residues pruned to eliminate duplicates Z: 21 24.129 2.032 0.657 0.737 0.800 0.300 CB 1.619 21 residues pruned to eliminate duplicates Z: 17 37.740 2.170 1.129 0.799 0.938 0.125 CB 1.677 17 residues pruned to eliminate duplicates Z: 19 35.379 2.065 1.049 0.780 1.000 0.167 CB 1.540 19 residues pruned to eliminate duplicates Z: 18 26.386 2.066 0.928 0.761 0.882 0.294 CB 1.444 18 residues pruned to eliminate duplicates Z: 20 26.297 2.033 0.913 0.688 0.789 0.211 CB 1.655 20 residues pruned to eliminate duplicates Z: 21 25.790 1.983 0.970 0.651 0.850 0.300 CB 1.509 21 residues pruned to eliminate duplicates Z: 77 55.565 2.074 0.818 0.643 0.908 0.566 CB 1.629 78 residues pruned to eliminate duplicates Z: 7 11.377 1.752 0.725 0.695 1.000 0.500 CA 1.285 7 residues pruned to eliminate duplicates Z: 60 49.477 2.102 0.743 0.658 0.932 0.695 CB 1.629 60 residues pruned to eliminate duplicates Z: 49 35.598 2.028 0.730 0.558 0.896 0.604 CB 1.544 49 residues pruned to eliminate duplicates Z: 80 56.435 2.059 0.845 0.640 0.924 0.557 CB 1.587 80 residues pruned to eliminate duplicates Z: 59 47.685 2.106 0.678 0.671 0.931 0.724 CA 1.626 59 residues pruned to eliminate duplicates Z: 60 47.151 2.092 0.697 0.655 0.915 0.729 CA 1.635 59 residues pruned to eliminate duplicates Z: 7 10.374 1.831 0.609 0.768 0.833 0.667 N 1.361 7 residues pruned to eliminate duplicates Z: 51 35.381 2.056 0.686 0.567 0.860 0.620 CB 1.574 51 residues pruned to eliminate duplicates Z: 60 51.081 2.087 0.827 0.659 0.949 0.661 CB 1.586 60 residues pruned to eliminate duplicates Z: 9 8.824 1.712 0.562 0.657 0.875 0.125 CB 1.153 9 residues pruned to eliminate duplicates Z: 60 48.967 2.096 0.723 0.651 0.932 0.627 CB 1.645 60 residues pruned to eliminate duplicates Z: 78 57.167 2.101 0.851 0.662 0.883 0.532 CB 1.633 79 residues pruned to eliminate duplicates Z: 18 29.872 2.134 0.597 0.884 1.000 0.765 CA 1.536 18 residues pruned to eliminate duplicates Z: 59 51.971 2.099 0.833 0.657 0.948 0.603 CB 1.617 58 residues pruned to eliminate duplicates Z: 18 41.769 2.218 1.109 0.922 1.000 0.647 CB 1.523 18 residues pruned to eliminate duplicates Z: 49 39.280 2.053 0.751 0.574 0.938 0.604 CB 1.567 49 residues pruned to eliminate duplicates Z: 60 41.020 2.050 0.809 0.596 0.864 0.627 CB 1.520 60 residues pruned to eliminate duplicates Z: 58 54.543 2.108 0.848 0.653 0.982 0.649 CB 1.638 58 residues pruned to eliminate duplicates Z: 57 54.525 2.119 0.843 0.673 0.982 0.625 CB 1.619 57 residues pruned to eliminate duplicates Z: 17 44.055 2.325 1.087 0.931 1.000 0.688 CB 1.587 17 residues pruned to eliminate duplicates Z: 79 58.920 2.080 0.878 0.646 0.923 0.564 CB 1.615 79 residues pruned to eliminate duplicates Z: 80 54.967 2.052 0.814 0.644 0.924 0.481 CB 1.571 80 residues pruned to eliminate duplicates Z: 77 51.052 2.033 0.797 0.630 0.908 0.579 CB 1.562 77 residues pruned to eliminate duplicates Z: 36 39.491 2.078 0.901 0.610 0.971 0.657 CB 1.568 36 residues pruned to eliminate duplicates Z: 79 56.143 2.079 0.838 0.647 0.885 0.564 CA 1.640 79 residues pruned to eliminate duplicates Z: 62 47.811 2.071 0.780 0.625 0.951 0.574 CB 1.553 62 residues pruned to eliminate duplicates Z: 59 53.331 2.108 0.904 0.657 0.931 0.621 CB 1.620 60 residues pruned to eliminate duplicates Z: 18 39.070 2.310 1.021 0.848 0.941 0.412 CB 1.599 18 residues pruned to eliminate duplicates Z: 57 57.015 2.132 0.834 0.688 0.982 0.732 CB 1.670 57 residues pruned to eliminate duplicates Z: 10 9.748 1.921 0.106 0.700 0.889 0.667 CA 1.433 10 residues pruned to eliminate duplicates Z: 61 51.346 2.086 0.797 0.649 0.950 0.600 CB 1.620 61 residues pruned to eliminate duplicates Z: 60 50.887 2.098 0.735 0.659 0.966 0.627 CB 1.625 60 residues pruned to eliminate duplicates Z: 49 40.228 2.086 0.808 0.576 0.917 0.562 CB 1.560 49 residues pruned to eliminate duplicates Z: 83 53.018 2.052 0.737 0.657 0.902 0.598 CB 1.574 83 residues pruned to eliminate duplicates Z: 79 61.016 2.076 0.899 0.654 0.949 0.603 CB 1.600 79 residues pruned to eliminate duplicates Z: 58 53.612 2.114 0.767 0.683 0.982 0.649 CB 1.635 58 residues pruned to eliminate duplicates Z: 50 38.098 2.033 0.766 0.576 0.918 0.469 CB 1.534 50 residues pruned to eliminate duplicates Z: 60 52.698 2.095 0.803 0.668 0.966 0.729 CA 1.610 60 residues pruned to eliminate duplicates Z: 60 52.922 2.093 0.839 0.651 0.966 0.644 CB 1.609 60 residues pruned to eliminate duplicates Z: 60 47.843 2.089 0.727 0.651 0.932 0.695 CB 1.609 60 residues pruned to eliminate duplicates Z: 62 49.235 2.068 0.779 0.630 0.951 0.705 CB 1.595 62 residues pruned to eliminate duplicates Z: 29 33.183 2.068 0.745 0.724 0.929 0.607 CA 1.529 29 residues pruned to eliminate duplicates Z: 63 46.759 2.060 0.794 0.623 0.935 0.661 CB 1.530 63 residues pruned to eliminate duplicates Z: 78 60.313 2.087 0.841 0.665 0.948 0.558 CB 1.620 78 residues pruned to eliminate duplicates Z: 80 59.288 2.070 0.866 0.645 0.937 0.570 CB 1.611 80 residues pruned to eliminate duplicates Z: 80 54.688 2.063 0.852 0.646 0.886 0.506 CB 1.586 80 residues pruned to eliminate duplicates Z: 29 30.950 2.068 0.637 0.679 0.929 0.500 CB 1.578 29 residues pruned to eliminate duplicates Z: 58 48.569 2.097 0.744 0.673 0.930 0.632 CA 1.613 58 residues pruned to eliminate duplicates Z: 60 53.298 2.098 0.822 0.660 0.966 0.610 CA 1.619 59 residues pruned to eliminate duplicates Z: 15 31.542 2.136 0.901 0.935 0.857 0.429 CA 1.688 15 residues pruned to eliminate duplicates Z: 17 35.469 2.008 0.999 0.906 1.000 0.375 CB 1.571 17 residues pruned to eliminate duplicates Z: 17 35.234 2.039 0.996 0.893 1.000 0.688 CA 1.554 17 residues pruned to eliminate duplicates 7 1.184 1.419 0.167 0.397 0.500 0.167 CB 0.650 ? 76 residues left after pruning, divided into chains as follows: A: 76 CC for partial structure against native data = 44.57 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.388, Connect. = 0.761 for dens.mod. cycle 1 = 0.301, Contrast = 0.433, Connect. = 0.780 for dens.mod. cycle 2 = 0.301, Contrast = 0.519, Connect. = 0.808 for dens.mod. cycle 3 = 0.301, Contrast = 0.523, Connect. = 0.808 for dens.mod. cycle 4 = 0.301, Contrast = 0.530, Connect. = 0.809 for dens.mod. cycle 5 = 0.301, Contrast = 0.534, Connect. = 0.809 for dens.mod. cycle 6 = 0.301, Contrast = 0.539, Connect. = 0.810 for dens.mod. cycle 7 = 0.301, Contrast = 0.542, Connect. = 0.810 for dens.mod. cycle 8 = 0.301, Contrast = 0.545, Connect. = 0.811 for dens.mod. cycle 9 = 0.301, Contrast = 0.547, Connect. = 0.811 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.39 - 3.45 - 3.00 - 2.71 - 2.51 - 2.36 - 2.24 - 2.13 - 2.04 - 1.95 0.728 0.677 0.605 0.612 0.667 0.641 0.565 0.572 0.533 0.500 0.860 0.833 0.760 0.742 0.795 0.761 0.670 0.688 0.673 0.612 N 662 657 660 689 659 652 658 694 611 635 Estimated mean FOM = 0.611 Pseudo-free CC = 64.20 % Best trace (cycle 1 with CC 46.39%) was saved as ./1vku-1.9-parrot-hancs/1vku-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 0.9 - FFTs and peak-searches 5.6 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 202.1 - Tripeptide search 2135.9 - Chain tracing 0.0 - NCS analysis 1.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:41:20 Total time: 2346.18 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 39.34 Used memory is bytes: 1456640