null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:43:37 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: ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.ins Phases from ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.phi Native data from ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.hkl Listing output to ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.lst Phases output to ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.phs Poly-Ala trace output to ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 11460 Reflections read from file ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.phi 11460 Reflections read from file ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.hkl 11460 Unique data, highest resolution = 1.950 Angstroms Anisotropic scaling: intensities multiplied by 0.000088h^2 +0.000088k^2 -0.000054l^2 +0.000000kl +0.000000hl +0.000000hk 5 Reflections with d > 2.150 and 0 in range 2.150 > d > 1.950 added Density sharpening factor set to 0.82 Fourier grid = 128 x 128 x 16 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.744 = 0.294, Contrast = 0.135, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.332, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.766 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.707, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 501 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 128 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 46.164 2.200 1.016 0.948 1.000 0.696 CB 1.498 B: 23 50.866 2.216 1.168 0.955 0.955 0.818 CB 1.626 C: 25 41.933 2.104 0.834 0.954 1.000 0.875 CA 1.525 25 residues pruned to eliminate duplicates D: 23 48.564 2.215 1.118 0.925 0.955 0.500 CB 1.623 23 residues pruned to eliminate duplicates E: 21 48.522 2.342 0.937 0.940 1.000 0.950 CB 1.661 22 residues pruned to eliminate duplicates F: 23 49.410 2.216 1.058 0.944 1.000 0.682 CB 1.599 23 residues pruned to eliminate duplicates G: 23 39.698 2.195 0.745 0.931 0.955 0.864 CB 1.618 23 residues pruned to eliminate duplicates H: 25 45.898 2.109 1.008 0.959 1.000 0.917 CB 1.516 24 residues pruned to eliminate duplicates I: 23 48.331 2.222 1.020 0.948 0.955 0.636 CA 1.660 22 residues pruned to eliminate duplicates J: 23 45.439 2.230 1.004 0.944 1.000 0.818 CB 1.500 23 residues pruned to eliminate duplicates K: 24 39.151 2.148 0.817 0.953 1.000 0.913 CB 1.440 24 residues pruned to eliminate duplicates L: 24 41.950 2.123 0.922 0.943 1.000 0.957 CB 1.486 M: 24 38.069 2.122 0.730 0.961 1.000 1.000 CA 1.481 24 residues pruned to eliminate duplicates N: 24 43.766 2.149 0.968 0.951 1.000 0.870 CB 1.487 25 residues pruned to eliminate duplicates O: 21 47.164 2.120 1.265 0.917 1.000 0.650 CB 1.550 P: 23 49.237 2.225 0.981 0.940 1.000 0.909 CB 1.654 23 residues pruned to eliminate duplicates Q: 21 39.369 2.101 0.922 0.909 1.000 0.700 CB 1.547 21 residues pruned to eliminate duplicates R: 24 40.774 2.119 0.887 0.937 1.000 0.870 CB 1.479 24 residues pruned to eliminate duplicates S: 23 46.264 2.233 0.944 0.960 1.000 0.909 CB 1.556 23 residues pruned to eliminate duplicates T: 20 40.768 2.149 1.093 0.941 0.947 0.684 CB 1.523 20 residues pruned to eliminate duplicates U: 24 50.115 2.137 1.272 0.945 1.000 0.522 CB 1.490 24 residues pruned to eliminate duplicates V: 23 39.599 2.202 0.699 0.942 1.000 0.773 CB 1.566 23 residues pruned to eliminate duplicates W: 21 41.797 2.099 1.045 0.917 1.000 0.900 CB 1.537 21 residues pruned to eliminate duplicates X: 23 57.856 2.213 1.481 0.947 0.955 0.455 CB 1.626 23 residues pruned to eliminate duplicates Y: 24 38.646 2.114 0.740 0.942 1.000 0.739 CB 1.520 23 residues pruned to eliminate duplicates Z: 24 46.321 2.178 1.051 0.947 1.000 0.522 CB 1.494 24 residues pruned to eliminate duplicates Z: 25 48.485 2.115 1.268 0.937 0.958 0.583 CB 1.499 25 residues pruned to eliminate duplicates Z: 22 44.375 2.232 0.943 0.943 0.952 0.857 CB 1.625 23 residues pruned to eliminate duplicates Z: 21 38.518 2.090 0.859 0.917 1.000 0.900 CB 1.564 21 residues pruned to eliminate duplicates Z: 19 48.369 2.193 1.349 0.954 1.000 0.944 CB 1.522 20 residues pruned to eliminate duplicates Z: 12 18.913 1.803 0.636 0.918 1.000 0.818 CB 1.363 Z: 25 45.545 2.070 1.202 0.933 1.000 0.750 CB 1.424 24 residues pruned to eliminate duplicates Z: 24 47.562 2.141 1.268 0.931 1.000 0.478 CB 1.427 24 residues pruned to eliminate duplicates Z: 21 37.448 2.101 0.818 0.921 1.000 0.900 CA 1.543 21 residues pruned to eliminate duplicates Z: 20 48.503 2.149 1.416 0.940 1.000 0.737 CB 1.488 19 residues pruned to eliminate duplicates Z: 20 39.856 2.134 0.886 0.930 1.000 0.789 CB 1.589 20 residues pruned to eliminate duplicates Z: 22 48.967 2.297 0.996 0.959 0.952 0.952 CB 1.678 22 residues pruned to eliminate duplicates Z: 25 49.234 2.126 1.156 0.944 1.000 0.917 CB 1.518 25 residues pruned to eliminate duplicates Z: 23 41.756 2.179 0.840 0.954 1.000 1.000 CA 1.527 24 residues pruned to eliminate duplicates Z: 24 47.319 2.135 1.295 0.938 1.000 0.826 CB 1.401 24 residues pruned to eliminate duplicates Z: 23 40.536 2.183 0.754 0.957 1.000 0.773 CB 1.550 23 residues pruned to eliminate duplicates Z: 24 45.450 2.145 1.124 0.939 1.000 0.826 CB 1.446 24 residues pruned to eliminate duplicates Z: 24 42.047 2.175 0.954 0.948 0.957 0.957 CA 1.489 24 residues pruned to eliminate duplicates Z: 23 44.399 2.194 0.891 0.951 1.000 0.864 CB 1.573 23 residues pruned to eliminate duplicates Z: 22 55.286 2.302 1.265 0.940 0.952 0.619 CB 1.687 22 residues pruned to eliminate duplicates Z: 21 35.042 2.077 0.775 0.902 1.000 0.850 CA 1.516 21 residues pruned to eliminate duplicates Z: 25 38.354 2.104 0.749 0.944 1.000 0.875 CA 1.474 25 residues pruned to eliminate duplicates Z: 22 54.023 2.267 1.353 0.933 0.952 0.476 CB 1.619 22 residues pruned to eliminate duplicates Z: 24 43.861 2.142 1.114 0.931 1.000 0.652 CB 1.411 24 residues pruned to eliminate duplicates Z: 21 46.352 2.119 1.226 0.933 1.000 0.800 CB 1.533 21 residues pruned to eliminate duplicates Z: 20 39.767 2.136 1.101 0.907 0.947 0.579 CB 1.526 20 residues pruned to eliminate duplicates Z: 21 33.232 2.092 0.702 0.897 0.950 0.800 CA 1.573 21 residues pruned to eliminate duplicates Z: 24 55.177 2.157 1.311 0.943 1.000 0.435 CB 1.599 24 residues pruned to eliminate duplicates Z: 24 43.182 2.118 1.116 0.928 1.000 0.652 CB 1.407 24 residues pruned to eliminate duplicates Z: 24 41.650 2.126 0.985 0.928 0.957 0.652 CB 1.507 24 residues pruned to eliminate duplicates Z: 16 22.264 1.853 0.724 0.860 1.000 0.867 CB 1.323 12 residues pruned to eliminate duplicates Z: 64 36.830 1.944 0.625 0.695 0.921 0.762 CB 1.335 58 residues pruned to eliminate duplicates Z: 24 50.118 2.212 1.171 0.954 1.000 0.652 CB 1.496 25 residues pruned to eliminate duplicates Z: 12 13.519 1.980 0.071 0.929 1.000 1.000 CB 1.345 12 residues pruned to eliminate duplicates Z: 23 44.409 2.171 1.003 0.954 1.000 0.818 CB 1.497 23 residues pruned to eliminate duplicates Z: 23 41.014 2.159 0.952 0.918 1.000 0.727 CB 1.463 23 residues pruned to eliminate duplicates Z: 22 46.951 2.252 0.966 0.942 0.952 0.857 CB 1.686 22 residues pruned to eliminate duplicates Z: 24 40.187 2.154 0.768 0.942 1.000 0.913 CA 1.526 24 residues pruned to eliminate duplicates Z: 24 43.219 2.113 1.081 0.937 1.000 0.348 CB 1.425 24 residues pruned to eliminate duplicates Z: 24 42.329 2.127 1.148 0.943 0.957 0.565 CB 1.399 24 residues pruned to eliminate duplicates Z: 21 43.881 2.087 1.088 0.923 1.000 0.800 CB 1.583 21 residues pruned to eliminate duplicates Z: 17 25.970 1.866 0.889 0.880 1.000 0.812 CB 1.334 16 residues pruned to eliminate duplicates Z: 17 24.085 1.813 0.918 0.830 0.938 0.938 CB 1.389 17 residues pruned to eliminate duplicates Z: 22 42.075 2.272 0.686 0.943 1.000 0.952 CA 1.661 22 residues pruned to eliminate duplicates Z: 25 42.301 2.070 1.126 0.932 1.000 0.583 CB 1.371 25 residues pruned to eliminate duplicates Z: 21 36.043 1.983 1.034 0.913 0.950 0.700 CB 1.489 21 residues pruned to eliminate duplicates Z: 23 46.540 2.190 1.010 0.932 1.000 0.864 CA 1.574 23 residues pruned to eliminate duplicates Z: 23 55.784 2.215 1.335 0.948 1.000 0.545 CB 1.588 23 residues pruned to eliminate duplicates Z: 25 34.170 2.076 0.637 0.942 1.000 0.875 CA 1.423 25 residues pruned to eliminate duplicates Z: 24 43.456 2.104 1.113 0.930 1.000 0.652 CB 1.425 24 residues pruned to eliminate duplicates Z: 23 42.859 2.155 0.995 0.922 1.000 0.545 CB 1.495 23 residues pruned to eliminate duplicates Z: 24 48.039 2.124 1.396 0.950 0.957 0.565 CB 1.419 24 residues pruned to eliminate duplicates Z: 22 39.792 2.268 0.778 0.936 0.952 0.810 CB 1.575 22 residues pruned to eliminate duplicates Z: 24 41.284 2.110 0.935 0.942 1.000 0.565 CB 1.462 24 residues pruned to eliminate duplicates Z: 21 39.213 2.073 1.004 0.922 1.000 0.650 CB 1.484 21 residues pruned to eliminate duplicates Z: 23 46.181 2.182 1.027 0.954 0.955 0.818 CB 1.604 23 residues pruned to eliminate duplicates Z: 25 38.433 2.073 0.762 0.938 1.000 0.917 CB 1.493 25 residues pruned to eliminate duplicates Z: 17 25.116 1.858 1.040 0.855 0.938 0.812 CB 1.304 17 residues pruned to eliminate duplicates Z: 20 43.324 2.109 1.188 0.924 1.000 0.789 CB 1.513 20 residues pruned to eliminate duplicates Z: 20 44.075 2.135 1.132 0.940 1.000 0.579 CB 1.542 20 residues pruned to eliminate duplicates Z: 24 39.186 2.181 0.685 0.946 1.000 0.957 CA 1.537 24 residues pruned to eliminate duplicates Z: 24 47.003 2.153 1.226 0.942 0.957 0.652 CB 1.482 24 residues pruned to eliminate duplicates Z: 16 26.954 1.880 1.193 0.856 1.000 0.600 CB 1.244 17 residues pruned to eliminate duplicates Z: 11 19.123 1.917 0.929 0.896 0.800 0.500 CB 1.465 10 residues pruned to eliminate duplicates Z: 17 21.053 1.816 0.719 0.853 1.000 0.750 CB 1.246 17 residues pruned to eliminate duplicates Z: 14 19.943 1.911 0.903 0.796 0.923 0.846 CB 1.271 14 residues pruned to eliminate duplicates Z: 30 32.119 2.011 0.579 0.831 0.966 0.793 CB 1.462 30 residues pruned to eliminate duplicates Z: 17 21.857 1.843 0.941 0.862 0.938 0.375 CB 1.196 17 residues pruned to eliminate duplicates Z: 23 44.436 2.172 1.140 0.947 0.955 0.500 CB 1.476 23 residues pruned to eliminate duplicates Z: 21 32.294 2.070 0.645 0.930 1.000 0.950 CA 1.483 21 residues pruned to eliminate duplicates Z: 25 38.641 2.061 0.857 0.945 1.000 0.917 CA 1.426 25 residues pruned to eliminate duplicates Z: 42 30.858 2.019 0.900 0.634 0.805 0.537 CB 1.376 41 residues pruned to eliminate duplicates Z: 24 37.889 2.081 0.984 0.919 1.000 0.565 CB 1.348 24 residues pruned to eliminate duplicates Z: 37 53.844 2.187 1.206 0.788 0.972 0.667 CB 1.485 37 residues pruned to eliminate duplicates Z: 22 38.440 2.247 0.747 0.955 0.952 0.952 CB 1.542 22 residues pruned to eliminate duplicates Z: 26 38.080 2.023 1.153 0.782 0.920 0.440 CB 1.483 26 residues pruned to eliminate duplicates Z: 17 47.147 2.348 1.351 0.816 0.938 0.688 CB 1.731 17 residues pruned to eliminate duplicates Z: 24 33.272 2.081 0.612 0.918 1.000 0.870 CB 1.459 24 residues pruned to eliminate duplicates Z: 59 40.288 1.907 0.839 0.718 0.966 0.638 CB 1.283 57 residues pruned to eliminate duplicates Z: 24 29.612 2.056 0.519 0.922 1.000 0.957 CA 1.391 24 residues pruned to eliminate duplicates Z: 24 40.975 2.104 1.023 0.916 1.000 0.826 CB 1.418 24 residues pruned to eliminate duplicates Z: 22 35.768 2.000 1.062 0.884 0.952 0.571 CB 1.436 22 residues pruned to eliminate duplicates Z: 45 63.519 2.231 1.356 0.792 0.955 0.659 CB 1.478 44 residues pruned to eliminate duplicates Z: 25 41.349 2.096 0.877 0.909 1.000 0.875 CB 1.522 25 residues pruned to eliminate duplicates Z: 52 44.263 1.951 1.058 0.739 0.922 0.529 CB 1.352 52 residues pruned to eliminate duplicates Z: 25 29.792 1.993 0.604 0.935 1.000 0.958 CA 1.326 25 residues pruned to eliminate duplicates Z: 23 56.147 2.206 1.431 0.959 1.000 0.500 CB 1.530 23 residues pruned to eliminate duplicates Z: 18 33.082 2.023 0.843 0.929 1.000 0.941 CA 1.507 18 residues pruned to eliminate duplicates Z: 48 39.356 1.885 0.924 0.719 0.979 0.681 CB 1.326 46 residues pruned to eliminate duplicates Z: 16 26.524 1.989 1.131 0.687 0.933 0.667 CB 1.457 16 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 49 B: 71 CC for partial structure against native data = 49.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.487, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.680, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.707, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.713, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.714, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.716, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 527 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 120 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 53.920 2.227 1.070 0.932 1.000 0.739 CB 1.702 B: 23 53.316 2.281 1.078 0.946 0.955 0.682 CB 1.737 24 residues pruned to eliminate duplicates C: 24 43.609 2.214 0.741 0.947 1.000 0.696 CA 1.630 D: 23 41.730 2.276 0.556 0.954 1.000 0.909 CA 1.728 23 residues pruned to eliminate duplicates E: 24 56.815 2.285 1.094 0.879 1.000 0.609 CB 1.795 24 residues pruned to eliminate duplicates F: 25 47.087 2.199 0.911 0.938 1.000 0.792 CB 1.591 24 residues pruned to eliminate duplicates G: 23 46.380 2.298 0.863 0.922 0.955 0.773 CB 1.702 22 residues pruned to eliminate duplicates H: 24 47.973 2.216 0.913 0.928 1.000 0.739 CA 1.653 24 residues pruned to eliminate duplicates I: 16 27.226 1.929 0.916 0.859 1.000 0.733 CB 1.399 J: 20 37.403 2.167 0.712 0.932 1.000 0.842 CA 1.615 K: 24 49.990 2.238 0.841 0.936 1.000 0.696 CA 1.761 24 residues pruned to eliminate duplicates L: 20 40.440 2.166 0.823 0.931 1.000 0.684 CA 1.641 20 residues pruned to eliminate duplicates M: 23 48.309 2.257 1.091 0.951 1.000 0.818 CB 1.504 N: 23 53.404 2.296 0.950 0.950 1.000 0.773 CA 1.754 24 residues pruned to eliminate duplicates O: 23 39.375 2.217 0.755 0.943 1.000 1.000 CB 1.496 23 residues pruned to eliminate duplicates P: 24 46.576 2.200 0.862 0.952 1.000 0.957 CA 1.633 24 residues pruned to eliminate duplicates Q: 24 44.901 2.225 0.913 0.944 0.957 0.783 CB 1.593 24 residues pruned to eliminate duplicates R: 25 39.709 2.164 0.674 0.944 1.000 0.708 CB 1.550 25 residues pruned to eliminate duplicates S: 25 45.649 2.187 0.983 0.940 0.958 0.583 CB 1.558 25 residues pruned to eliminate duplicates T: 24 43.129 2.176 1.071 0.939 1.000 0.739 CB 1.387 24 residues pruned to eliminate duplicates U: 23 46.150 2.251 0.949 0.953 1.000 0.864 CB 1.544 23 residues pruned to eliminate duplicates V: 24 43.069 2.210 0.937 0.939 1.000 0.783 CB 1.458 24 residues pruned to eliminate duplicates W: 24 38.126 2.183 0.737 0.905 1.000 0.696 CB 1.492 24 residues pruned to eliminate duplicates X: 21 41.935 2.142 0.907 0.930 1.000 0.550 CB 1.605 20 residues pruned to eliminate duplicates Y: 24 42.701 2.218 0.686 0.953 1.000 0.913 CA 1.639 24 residues pruned to eliminate duplicates Z: 21 46.712 2.146 1.141 0.923 1.000 0.500 CB 1.598 21 residues pruned to eliminate duplicates Z: 19 40.002 2.206 0.984 0.941 0.944 0.722 CB 1.583 19 residues pruned to eliminate duplicates Z: 17 23.315 1.858 0.668 0.870 1.000 0.875 CB 1.374 17 residues pruned to eliminate duplicates Z: 24 46.469 2.280 0.944 0.944 0.913 0.783 CB 1.658 24 residues pruned to eliminate duplicates Z: 25 49.599 2.201 1.115 0.914 0.958 0.458 CB 1.605 25 residues pruned to eliminate duplicates Z: 21 35.215 2.126 0.653 0.915 1.000 0.850 CA 1.584 21 residues pruned to eliminate duplicates Z: 25 42.640 2.162 0.790 0.943 1.000 0.875 CB 1.559 25 residues pruned to eliminate duplicates Z: 17 25.840 1.890 0.844 0.863 1.000 0.750 CB 1.359 16 residues pruned to eliminate duplicates Z: 23 62.223 2.306 1.383 0.959 0.955 0.591 CB 1.734 23 residues pruned to eliminate duplicates Z: 22 41.701 2.333 0.546 0.948 1.000 1.000 CA 1.742 22 residues pruned to eliminate duplicates Z: 24 31.869 2.158 0.543 0.921 1.000 0.957 CB 1.404 24 residues pruned to eliminate duplicates Z: 20 38.555 2.143 0.810 0.936 1.000 0.737 CA 1.588 20 residues pruned to eliminate duplicates Z: 24 34.295 2.166 0.541 0.933 1.000 0.957 CB 1.495 24 residues pruned to eliminate duplicates Z: 23 34.296 2.182 0.731 0.926 0.955 0.682 CB 1.422 23 residues pruned to eliminate duplicates Z: 22 50.980 2.368 0.784 0.943 1.000 0.905 CB 1.825 22 residues pruned to eliminate duplicates Z: 20 39.590 2.067 1.107 0.929 0.895 0.368 CB 1.631 20 residues pruned to eliminate duplicates Z: 24 46.409 2.210 1.042 0.956 1.000 0.957 CB 1.472 23 residues pruned to eliminate duplicates Z: 20 40.516 2.163 0.800 0.919 1.000 0.842 CB 1.682 20 residues pruned to eliminate duplicates Z: 24 46.093 2.214 1.055 0.953 1.000 0.913 CB 1.454 24 residues pruned to eliminate duplicates Z: 24 54.248 2.197 1.234 0.955 0.957 0.522 CB 1.655 24 residues pruned to eliminate duplicates Z: 23 41.283 2.248 0.785 0.951 1.000 0.955 CB 1.511 23 residues pruned to eliminate duplicates Z: 24 30.810 2.223 0.314 0.941 0.957 0.957 CA 1.596 24 residues pruned to eliminate duplicates Z: 24 57.590 2.236 1.148 0.946 1.000 0.478 CA 1.730 24 residues pruned to eliminate duplicates Z: 23 49.149 2.250 1.125 0.949 0.955 0.500 CB 1.585 24 residues pruned to eliminate duplicates Z: 25 43.942 2.183 1.002 0.934 0.958 0.500 CB 1.494 25 residues pruned to eliminate duplicates Z: 16 26.082 1.944 0.887 0.822 1.000 0.667 CB 1.389 16 residues pruned to eliminate duplicates Z: 24 44.072 2.217 1.026 0.936 1.000 0.783 CB 1.425 24 residues pruned to eliminate duplicates Z: 23 56.741 2.237 1.263 0.939 1.000 0.409 CB 1.661 23 residues pruned to eliminate duplicates Z: 20 39.377 2.122 0.821 0.923 1.000 0.842 CA 1.644 20 residues pruned to eliminate duplicates Z: 24 48.291 2.201 1.282 0.946 1.000 0.783 CB 1.387 24 residues pruned to eliminate duplicates Z: 23 47.448 2.234 0.974 0.907 1.000 0.545 CB 1.631 23 residues pruned to eliminate duplicates Z: 16 25.695 1.945 0.825 0.854 1.000 0.600 CB 1.381 16 residues pruned to eliminate duplicates Z: 24 43.890 2.226 0.780 0.949 1.000 0.913 CA 1.594 24 residues pruned to eliminate duplicates Z: 21 49.293 2.165 1.152 0.932 1.000 0.600 CB 1.653 21 residues pruned to eliminate duplicates Z: 23 45.126 2.271 0.910 0.958 1.000 0.818 CB 1.521 23 residues pruned to eliminate duplicates Z: 24 34.209 2.128 0.760 0.910 1.000 0.652 CB 1.351 24 residues pruned to eliminate duplicates Z: 25 56.044 2.196 1.205 0.942 1.000 0.583 CB 1.638 24 residues pruned to eliminate duplicates Z: 24 50.689 2.231 1.226 0.941 1.000 0.783 CB 1.476 24 residues pruned to eliminate duplicates Z: 24 58.467 2.222 1.343 0.955 0.957 0.435 CA 1.683 24 residues pruned to eliminate duplicates Z: 23 37.829 2.254 0.524 0.944 1.000 0.955 CB 1.626 23 residues pruned to eliminate duplicates Z: 24 56.698 2.209 1.177 0.953 1.000 0.609 CB 1.692 24 residues pruned to eliminate duplicates Z: 24 36.594 2.206 0.768 0.901 0.913 0.652 CB 1.529 24 residues pruned to eliminate duplicates Z: 21 37.503 2.164 0.680 0.924 1.000 0.700 CA 1.620 21 residues pruned to eliminate duplicates Z: 21 39.829 2.130 0.900 0.912 1.000 0.550 CB 1.558 21 residues pruned to eliminate duplicates Z: 20 38.964 2.132 0.829 0.948 1.000 0.737 CA 1.583 20 residues pruned to eliminate duplicates Z: 24 45.538 2.195 1.149 0.927 1.000 0.609 CB 1.410 24 residues pruned to eliminate duplicates Z: 24 49.008 2.213 1.219 0.954 1.000 0.522 CB 1.431 24 residues pruned to eliminate duplicates Z: 24 45.355 2.199 0.845 0.896 1.000 0.870 CB 1.669 24 residues pruned to eliminate duplicates Z: 24 33.710 2.152 0.547 0.938 1.000 1.000 CB 1.469 24 residues pruned to eliminate duplicates Z: 23 56.175 2.338 1.136 0.962 1.000 0.682 CB 1.640 23 residues pruned to eliminate duplicates Z: 18 45.940 2.345 1.218 0.938 0.882 0.588 CB 1.688 18 residues pruned to eliminate duplicates Z: 25 35.536 2.185 0.638 0.906 0.958 0.875 CA 1.504 25 residues pruned to eliminate duplicates Z: 24 46.603 2.179 0.847 0.934 1.000 0.826 CA 1.684 23 residues pruned to eliminate duplicates Z: 23 39.363 2.264 0.559 0.928 0.955 0.818 CB 1.744 23 residues pruned to eliminate duplicates Z: 24 50.285 2.269 1.047 0.953 0.957 0.522 CB 1.624 24 residues pruned to eliminate duplicates Z: 15 30.994 2.314 0.568 0.944 1.000 1.000 CA 1.581 15 residues pruned to eliminate duplicates Z: 25 36.193 2.106 0.785 0.934 1.000 0.708 CB 1.370 25 residues pruned to eliminate duplicates Z: 20 44.130 2.156 1.013 0.942 1.000 0.526 CB 1.618 20 residues pruned to eliminate duplicates Z: 24 47.636 2.205 0.875 0.936 1.000 0.826 CA 1.673 24 residues pruned to eliminate duplicates Z: 23 33.020 2.164 0.517 0.939 1.000 0.955 CB 1.490 23 residues pruned to eliminate duplicates Z: 25 45.912 2.163 1.132 0.954 1.000 0.708 CB 1.398 25 residues pruned to eliminate duplicates Z: 19 34.894 2.185 0.608 0.909 1.000 0.833 CB 1.662 19 residues pruned to eliminate duplicates Z: 71 54.751 2.078 0.727 0.759 0.971 0.757 CB 1.491 64 residues pruned to eliminate duplicates Z: 23 44.991 2.284 0.765 0.949 1.000 0.773 CA 1.642 23 residues pruned to eliminate duplicates Z: 24 62.309 2.238 1.513 0.911 0.957 0.348 CB 1.711 24 residues pruned to eliminate duplicates Z: 29 38.425 2.256 0.731 0.740 0.929 0.571 CB 1.615 30 residues pruned to eliminate duplicates Z: 56 42.527 2.055 0.645 0.747 0.964 0.709 CB 1.412 56 residues pruned to eliminate duplicates Z: 23 58.051 2.286 1.383 0.929 0.955 0.500 CB 1.666 23 residues pruned to eliminate duplicates Z: 16 25.159 1.933 0.851 0.855 1.000 0.467 CB 1.340 16 residues pruned to eliminate duplicates Z: 22 39.822 2.243 0.781 0.957 1.000 1.000 CB 1.493 22 residues pruned to eliminate duplicates Z: 16 22.771 1.857 0.971 0.856 0.933 0.600 CB 1.269 16 residues pruned to eliminate duplicates Z: 24 46.688 2.214 1.025 0.945 0.957 0.435 CB 1.571 24 residues pruned to eliminate duplicates Z: 20 26.063 2.071 0.409 0.919 1.000 0.947 CA 1.445 20 residues pruned to eliminate duplicates Z: 21 33.928 2.081 0.930 0.885 0.900 0.600 CB 1.515 21 residues pruned to eliminate duplicates Z: 14 19.497 1.931 0.794 0.801 0.923 0.385 CB 1.299 14 residues pruned to eliminate duplicates Z: 70 50.603 2.060 0.707 0.773 0.942 0.754 CB 1.445 42 residues pruned to eliminate duplicates Z: 24 42.933 2.272 0.719 0.955 0.957 0.957 CA 1.646 24 residues pruned to eliminate duplicates Z: 24 40.707 2.186 0.881 0.929 1.000 0.739 CB 1.444 24 residues pruned to eliminate duplicates Z: 15 22.712 1.933 0.873 0.899 0.929 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 24 58.955 2.174 1.314 0.944 1.000 0.391 CB 1.693 24 residues pruned to eliminate duplicates Z: 24 37.849 2.196 0.698 0.922 1.000 0.913 CB 1.489 24 residues pruned to eliminate duplicates Z: 16 24.921 1.920 0.738 0.856 1.000 0.733 CB 1.422 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 43.162 2.218 0.805 0.873 1.000 0.875 CB 1.603 25 residues pruned to eliminate duplicates Z: 48 70.490 2.335 0.988 0.834 0.979 0.766 CB 1.697 48 residues pruned to eliminate duplicates Z: 49 68.359 2.305 1.044 0.818 0.958 0.729 CB 1.657 49 residues pruned to eliminate duplicates Z: 49 71.271 2.315 1.000 0.820 1.000 0.771 CB 1.683 49 residues pruned to eliminate duplicates Z: 48 75.409 2.339 1.128 0.863 0.957 0.681 CB 1.694 48 residues pruned to eliminate duplicates Z: 49 63.735 2.301 1.027 0.817 0.917 0.708 CB 1.634 49 residues pruned to eliminate duplicates Z: 48 68.953 2.341 1.037 0.838 0.936 0.723 CB 1.684 48 residues pruned to eliminate duplicates Z: 48 74.294 2.348 1.063 0.842 0.979 0.787 CB 1.704 47 residues pruned to eliminate duplicates Z: 23 48.942 2.309 0.886 0.960 1.000 0.727 CB 1.642 23 residues pruned to eliminate duplicates Z: 49 70.446 2.310 1.091 0.844 0.938 0.625 CB 1.670 49 residues pruned to eliminate duplicates Z: 50 64.656 2.272 1.016 0.806 0.939 0.714 CB 1.644 50 residues pruned to eliminate duplicates Z: 48 75.111 2.340 1.119 0.839 0.979 0.787 CB 1.686 48 residues pruned to eliminate duplicates Z: 48 74.651 2.334 1.129 0.838 0.979 0.660 CB 1.673 48 residues pruned to eliminate duplicates Z: 48 73.397 2.336 1.089 0.840 0.979 0.660 CB 1.673 48 residues pruned to eliminate duplicates Z: 49 67.402 2.301 1.028 0.822 0.958 0.667 CB 1.646 49 residues pruned to eliminate duplicates Z: 25 50.582 2.197 1.137 0.939 1.000 0.750 CB 1.528 26 residues pruned to eliminate duplicates Z: 25 50.191 2.189 1.076 0.947 1.000 0.458 CB 1.559 25 residues pruned to eliminate duplicates Z: 24 46.901 2.208 1.125 0.937 0.913 0.304 CB 1.588 24 residues pruned to eliminate duplicates Z: 48 81.412 2.340 1.235 0.860 0.979 0.596 CB 1.705 47 residues pruned to eliminate duplicates Z: 25 51.264 2.176 1.214 0.945 1.000 0.292 CB 1.503 25 residues pruned to eliminate duplicates Z: 49 65.472 2.308 1.016 0.820 0.938 0.500 CB 1.641 49 residues pruned to eliminate duplicates Z: 26 47.842 2.265 1.199 0.833 0.960 0.240 CB 1.501 26 residues pruned to eliminate duplicates Z: 49 71.084 2.289 1.178 0.826 0.958 0.500 CB 1.620 49 residues pruned to eliminate duplicates Z: 49 72.808 2.280 1.096 0.867 0.979 0.583 CB 1.643 49 residues pruned to eliminate duplicates Z: 49 74.446 2.288 1.173 0.832 0.979 0.500 CB 1.657 49 residues pruned to eliminate duplicates Z: 48 76.593 2.341 1.180 0.843 0.979 0.596 CB 1.666 48 residues pruned to eliminate duplicates Z: 50 67.678 2.276 1.065 0.815 0.980 0.673 CB 1.598 50 residues pruned to eliminate duplicates Z: 50 64.176 2.280 1.053 0.807 0.939 0.612 CB 1.596 50 residues pruned to eliminate duplicates Z: 49 71.190 2.306 1.144 0.825 0.958 0.500 CB 1.637 49 residues pruned to eliminate duplicates Z: 50 67.596 2.259 1.116 0.810 0.959 0.510 CB 1.608 50 residues pruned to eliminate duplicates Z: 48 74.424 2.335 1.127 0.842 0.979 0.511 CB 1.664 48 residues pruned to eliminate duplicates Z: 25 46.101 2.290 1.049 0.794 0.917 0.708 CB 1.691 25 residues pruned to eliminate duplicates Z: 49 69.789 2.306 1.124 0.826 0.958 0.646 CB 1.619 49 residues pruned to eliminate duplicates Z: 50 66.442 2.249 1.234 0.786 0.918 0.469 CB 1.599 50 residues pruned to eliminate duplicates Z: 49 64.047 2.287 1.152 0.805 0.896 0.521 CB 1.607 49 residues pruned to eliminate duplicates Z: 49 71.009 2.285 1.195 0.829 0.958 0.438 CB 1.604 49 residues pruned to eliminate duplicates Z: 48 77.195 2.308 1.293 0.865 0.936 0.532 CB 1.665 48 residues pruned to eliminate duplicates Z: 25 51.833 2.272 1.265 0.800 0.917 0.708 CB 1.725 25 residues pruned to eliminate duplicates Z: 50 66.840 2.261 1.237 0.798 0.918 0.531 CB 1.583 50 residues pruned to eliminate duplicates Z: 48 65.278 2.235 1.218 0.776 0.936 0.404 CB 1.609 48 residues pruned to eliminate duplicates Z: 49 73.460 2.291 1.324 0.821 0.958 0.417 CB 1.572 49 residues pruned to eliminate duplicates Z: 49 72.680 2.301 1.265 0.821 0.958 0.583 CB 1.591 49 residues pruned to eliminate duplicates Z: 49 75.965 2.300 1.270 0.822 0.979 0.562 CB 1.622 49 residues pruned to eliminate duplicates Z: 25 49.032 2.229 1.291 0.800 0.958 0.417 CB 1.574 25 residues pruned to eliminate duplicates Z: 48 74.449 2.338 1.248 0.841 0.936 0.362 CB 1.645 48 residues pruned to eliminate duplicates Z: 50 76.191 2.279 1.284 0.845 0.959 0.449 CB 1.620 50 residues pruned to eliminate duplicates Z: 50 74.775 2.265 1.261 0.844 0.959 0.531 CB 1.618 50 residues pruned to eliminate duplicates Z: 72 56.759 2.063 0.774 0.768 1.000 0.817 CB 1.452 72 residues pruned to eliminate duplicates Z: 42 34.888 2.028 0.610 0.722 0.951 0.707 CB 1.436 42 residues pruned to eliminate duplicates Z: 72 50.882 2.057 0.693 0.761 0.944 0.789 CB 1.456 72 residues pruned to eliminate duplicates Z: 43 35.015 2.011 0.580 0.727 0.952 0.786 CB 1.455 43 residues pruned to eliminate duplicates Z: 73 51.667 2.034 0.742 0.751 0.944 0.694 CB 1.455 73 residues pruned to eliminate duplicates Z: 71 50.108 2.071 0.632 0.772 0.957 0.800 CB 1.455 71 residues pruned to eliminate duplicates Z: 42 41.305 2.058 0.693 0.743 1.000 0.732 CB 1.489 42 residues pruned to eliminate duplicates Z: 71 49.483 2.061 0.606 0.755 0.971 0.771 CB 1.466 71 residues pruned to eliminate duplicates Z: 72 53.095 2.064 0.787 0.732 0.944 0.775 CB 1.470 72 residues pruned to eliminate duplicates Z: 71 54.081 2.083 0.742 0.761 0.957 0.771 CB 1.476 71 residues pruned to eliminate duplicates Z: 73 52.714 2.037 0.737 0.743 0.958 0.736 CB 1.473 73 residues pruned to eliminate duplicates Z: 44 35.367 1.990 0.680 0.722 0.930 0.791 CB 1.419 44 residues pruned to eliminate duplicates Z: 73 53.910 2.048 0.773 0.747 0.958 0.778 CB 1.465 73 residues pruned to eliminate duplicates Z: 70 49.282 2.041 0.649 0.769 0.971 0.841 CB 1.431 57 residues pruned to eliminate duplicates Z: 17 24.506 1.856 0.787 0.841 1.000 0.875 CB 1.378 17 residues pruned to eliminate duplicates Z: 72 48.224 2.054 0.579 0.765 0.972 0.746 CB 1.435 72 residues pruned to eliminate duplicates Z: 72 53.444 2.059 0.687 0.757 0.986 0.803 CB 1.473 72 residues pruned to eliminate duplicates Z: 42 41.534 2.041 0.743 0.750 1.000 0.805 CB 1.458 42 residues pruned to eliminate duplicates Z: 70 48.351 2.053 0.712 0.726 0.942 0.667 CB 1.433 70 residues pruned to eliminate duplicates Z: 43 38.032 2.012 0.638 0.738 1.000 0.690 CB 1.439 43 residues pruned to eliminate duplicates Z: 44 37.898 2.021 0.666 0.732 0.953 0.837 CB 1.461 44 residues pruned to eliminate duplicates Z: 71 49.192 2.047 0.577 0.758 0.986 0.814 CB 1.470 71 residues pruned to eliminate duplicates Z: 44 37.883 2.006 0.676 0.718 1.000 0.744 CB 1.410 44 residues pruned to eliminate duplicates Z: 71 55.645 2.087 0.764 0.767 0.971 0.714 CB 1.468 71 residues pruned to eliminate duplicates Z: 72 53.693 2.059 0.755 0.755 0.972 0.746 CB 1.447 72 residues pruned to eliminate duplicates Z: 72 51.295 2.038 0.776 0.746 0.944 0.761 CB 1.430 58 residues pruned to eliminate duplicates Z: 20 49.276 2.206 1.161 0.952 1.000 0.632 CB 1.632 20 residues pruned to eliminate duplicates Z: 69 51.341 2.047 0.688 0.747 1.000 0.676 CB 1.445 69 residues pruned to eliminate duplicates Z: 73 57.329 2.046 0.839 0.761 0.972 0.722 CB 1.464 73 residues pruned to eliminate duplicates Z: 71 54.456 2.075 0.802 0.756 0.971 0.771 CB 1.426 71 residues pruned to eliminate duplicates Z: 72 57.895 2.037 0.862 0.764 0.986 0.732 CB 1.454 72 residues pruned to eliminate duplicates Z: 42 46.189 2.038 0.952 0.758 1.000 0.780 CB 1.441 42 residues pruned to eliminate duplicates Z: 72 52.837 2.039 0.803 0.735 0.972 0.718 CB 1.421 72 residues pruned to eliminate duplicates Z: 71 54.929 2.081 0.849 0.749 0.957 0.714 CB 1.427 71 residues pruned to eliminate duplicates Z: 72 57.428 2.054 0.940 0.754 0.958 0.718 CB 1.424 72 residues pruned to eliminate duplicates Z: 54 50.631 2.109 0.825 0.779 0.981 0.698 CB 1.440 54 residues pruned to eliminate duplicates Z: 73 51.615 2.026 0.770 0.734 0.972 0.736 CB 1.414 73 residues pruned to eliminate duplicates Z: 73 53.970 2.046 0.830 0.751 0.944 0.681 CB 1.438 73 residues pruned to eliminate duplicates Z: 43 41.397 2.013 0.873 0.723 0.976 0.667 CB 1.419 43 residues pruned to eliminate duplicates Z: 70 48.915 2.011 0.819 0.756 0.942 0.710 CB 1.360 70 residues pruned to eliminate duplicates Z: 73 52.570 2.045 0.790 0.746 0.958 0.778 CB 1.418 73 residues pruned to eliminate duplicates Z: 72 54.471 2.067 0.779 0.752 0.972 0.761 CB 1.445 72 residues pruned to eliminate duplicates Z: 71 54.341 2.078 0.763 0.752 0.971 0.771 CB 1.458 71 residues pruned to eliminate duplicates Z: 73 56.252 2.052 0.839 0.748 0.958 0.722 CB 1.469 73 residues pruned to eliminate duplicates Z: 72 40.774 1.955 0.701 0.642 0.930 0.521 CB 1.370 72 residues pruned to eliminate duplicates Z: 71 51.624 2.047 0.758 0.748 0.943 0.829 CB 1.457 71 residues pruned to eliminate duplicates Z: 30 34.721 2.052 0.849 0.756 0.931 0.793 CB 1.453 30 residues pruned to eliminate duplicates Z: 73 55.162 2.048 0.791 0.762 0.986 0.764 CB 1.425 73 residues pruned to eliminate duplicates Z: 72 49.369 2.041 0.731 0.726 0.944 0.620 CB 1.433 72 residues pruned to eliminate duplicates Z: 70 48.647 1.999 0.771 0.745 0.957 0.768 CB 1.389 70 residues pruned to eliminate duplicates Z: 55 52.250 2.101 0.849 0.766 1.000 0.722 CB 1.446 55 residues pruned to eliminate duplicates Z: 72 50.233 2.048 0.692 0.769 0.944 0.676 CB 1.436 72 residues pruned to eliminate duplicates Z: 72 53.492 2.065 0.753 0.777 0.958 0.732 CB 1.433 72 residues pruned to eliminate duplicates Z: 73 56.477 2.048 0.802 0.747 1.000 0.736 CB 1.445 73 residues pruned to eliminate duplicates Z: 74 53.548 2.019 0.885 0.741 0.945 0.644 CB 1.404 74 residues pruned to eliminate duplicates Z: 70 54.130 2.035 0.807 0.769 0.971 0.667 CB 1.438 70 residues pruned to eliminate duplicates Z: 73 55.390 2.033 0.883 0.754 0.958 0.639 CB 1.418 73 residues pruned to eliminate duplicates Z: 66 42.449 2.017 0.738 0.676 0.923 0.677 CB 1.384 40 residues pruned to eliminate duplicates Z: 23 51.047 2.255 1.217 0.958 1.000 0.636 CB 1.493 23 residues pruned to eliminate duplicates Z: 72 59.573 2.060 0.917 0.757 1.000 0.606 CB 1.424 72 residues pruned to eliminate duplicates Z: 33 33.315 2.013 0.894 0.753 0.906 0.469 CB 1.361 33 residues pruned to eliminate duplicates Z: 72 50.613 2.033 0.827 0.742 0.930 0.704 CB 1.401 67 residues pruned to eliminate duplicates Z: 25 44.809 2.155 1.176 0.940 1.000 0.583 CB 1.355 25 residues pruned to eliminate duplicates Z: 67 54.484 2.045 0.896 0.766 1.000 0.591 CB 1.366 67 residues pruned to eliminate duplicates Z: 70 55.273 2.043 0.911 0.767 0.986 0.594 CB 1.366 70 residues pruned to eliminate duplicates Z: 32 36.672 2.043 0.956 0.775 0.935 0.516 CB 1.381 32 residues pruned to eliminate duplicates Z: 31 41.194 2.049 1.158 0.814 0.933 0.700 CB 1.387 31 residues pruned to eliminate duplicates Z: 71 56.968 2.072 0.880 0.767 0.957 0.714 CB 1.441 71 residues pruned to eliminate duplicates Z: 70 60.125 2.052 0.945 0.787 0.986 0.667 CB 1.430 70 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 49 B: 65 CC for partial structure against native data = 48.17 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.504, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.695, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.704, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.709, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.711, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.713, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.713, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 548 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 129 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 49.484 2.185 1.144 0.851 0.960 0.680 CB 1.629 B: 23 60.130 2.301 1.215 0.949 1.000 0.773 CA 1.736 24 residues pruned to eliminate duplicates C: 24 47.129 2.288 0.872 0.942 1.000 0.652 CB 1.590 D: 23 42.801 2.288 0.786 0.885 0.909 0.909 CA 1.773 25 residues pruned to eliminate duplicates E: 24 48.216 2.217 0.879 0.946 1.000 0.565 CB 1.669 24 residues pruned to eliminate duplicates F: 24 52.083 2.225 0.991 0.933 1.000 0.739 CB 1.711 24 residues pruned to eliminate duplicates G: 23 42.597 2.270 0.722 0.907 0.955 0.909 CA 1.729 23 residues pruned to eliminate duplicates H: 24 46.282 2.253 0.872 0.946 1.000 0.522 CB 1.582 24 residues pruned to eliminate duplicates I: 24 41.943 2.214 0.818 0.945 0.957 0.652 CB 1.571 24 residues pruned to eliminate duplicates J: 21 31.591 2.130 0.625 0.914 0.950 0.900 CB 1.519 K: 25 53.308 2.243 1.174 0.882 0.958 0.875 CB 1.684 25 residues pruned to eliminate duplicates L: 23 40.494 2.257 0.728 0.947 0.955 0.682 CB 1.603 23 residues pruned to eliminate duplicates M: 20 35.916 2.202 0.824 0.944 1.000 0.789 CB 1.421 N: 21 32.249 2.132 0.648 0.920 0.950 0.700 CB 1.521 21 residues pruned to eliminate duplicates O: 25 44.978 2.169 0.851 0.953 1.000 0.708 CB 1.574 25 residues pruned to eliminate duplicates P: 23 48.936 2.309 0.906 0.941 1.000 0.864 CB 1.645 24 residues pruned to eliminate duplicates Q: 24 42.512 2.196 0.991 0.929 1.000 0.696 CB 1.419 20 residues pruned to eliminate duplicates R: 23 39.912 2.229 0.571 0.932 1.000 1.000 CB 1.697 22 residues pruned to eliminate duplicates S: 24 45.482 2.215 1.166 0.924 1.000 0.739 CB 1.388 24 residues pruned to eliminate duplicates T: 23 53.462 2.312 0.968 0.942 1.000 0.727 CB 1.736 23 residues pruned to eliminate duplicates U: 24 47.646 2.220 1.065 0.941 1.000 0.435 CB 1.504 24 residues pruned to eliminate duplicates V: 14 31.359 2.360 0.610 0.940 1.000 0.923 CB 1.590 14 residues pruned to eliminate duplicates W: 23 45.289 2.237 1.053 0.927 1.000 0.636 CB 1.473 23 residues pruned to eliminate duplicates X: 23 52.436 2.294 1.024 0.949 0.955 0.636 CA 1.741 24 residues pruned to eliminate duplicates Y: 20 38.957 2.170 0.821 0.925 1.000 0.842 CB 1.588 21 residues pruned to eliminate duplicates Z: 24 41.070 2.260 0.636 0.952 1.000 0.913 CA 1.595 24 residues pruned to eliminate duplicates Z: 20 42.078 2.186 1.007 0.935 1.000 0.842 CB 1.533 20 residues pruned to eliminate duplicates Z: 23 43.291 2.245 0.932 0.923 0.955 0.545 CB 1.567 23 residues pruned to eliminate duplicates Z: 24 41.746 2.268 0.760 0.936 0.957 0.739 CB 1.587 24 residues pruned to eliminate duplicates Z: 24 48.136 2.270 1.026 0.959 0.957 0.478 CB 1.564 24 residues pruned to eliminate duplicates Z: 24 59.936 2.219 1.353 0.958 0.957 0.348 CB 1.716 23 residues pruned to eliminate duplicates Z: 20 42.644 2.180 1.032 0.930 1.000 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 24 38.716 2.199 0.590 0.942 1.000 1.000 CA 1.601 24 residues pruned to eliminate duplicates Z: 23 46.969 2.231 1.111 0.947 0.955 0.545 CB 1.539 23 residues pruned to eliminate duplicates Z: 20 33.958 2.150 0.594 0.912 1.000 0.842 CB 1.610 20 residues pruned to eliminate duplicates Z: 21 34.460 2.140 0.659 0.918 1.000 0.750 CB 1.530 21 residues pruned to eliminate duplicates Z: 22 43.280 2.262 0.940 0.947 1.000 0.714 CB 1.487 22 residues pruned to eliminate duplicates Z: 25 31.843 2.117 0.570 0.934 1.000 0.833 CB 1.364 25 residues pruned to eliminate duplicates Z: 24 49.226 2.251 1.068 0.943 1.000 0.478 CB 1.528 23 residues pruned to eliminate duplicates Z: 21 29.211 2.132 0.333 0.930 1.000 0.950 CB 1.607 20 residues pruned to eliminate duplicates Z: 21 37.714 2.142 0.853 0.903 1.000 0.450 CB 1.515 21 residues pruned to eliminate duplicates Z: 23 44.545 2.306 0.876 0.952 0.955 0.864 CB 1.584 23 residues pruned to eliminate duplicates Z: 17 31.215 2.166 0.642 0.916 1.000 0.750 CB 1.550 17 residues pruned to eliminate duplicates Z: 23 63.818 2.300 1.300 0.949 1.000 0.591 CB 1.775 24 residues pruned to eliminate duplicates Z: 24 55.979 2.225 1.174 0.956 1.000 0.609 CB 1.657 24 residues pruned to eliminate duplicates Z: 16 16.437 1.783 0.535 0.864 1.000 0.933 CB 1.137 Z: 22 49.410 2.365 1.007 0.901 0.905 0.571 CB 1.792 22 residues pruned to eliminate duplicates Z: 24 27.640 2.168 0.303 0.925 1.000 0.957 CB 1.431 24 residues pruned to eliminate duplicates Z: 17 17.951 1.783 0.573 0.844 1.000 0.688 CB 1.190 17 residues pruned to eliminate duplicates Z: 23 40.850 2.250 0.838 0.931 1.000 0.909 CB 1.471 23 residues pruned to eliminate duplicates Z: 20 33.900 2.196 0.690 0.903 1.000 0.789 CB 1.494 20 residues pruned to eliminate duplicates Z: 21 33.057 2.149 0.607 0.909 1.000 0.750 CB 1.520 21 residues pruned to eliminate duplicates Z: 19 40.777 2.268 1.000 0.946 1.000 1.000 CB 1.465 19 residues pruned to eliminate duplicates Z: 24 43.265 2.230 0.804 0.946 1.000 0.870 CB 1.551 25 residues pruned to eliminate duplicates Z: 24 34.924 2.171 0.683 0.903 1.000 0.652 CB 1.421 24 residues pruned to eliminate duplicates Z: 24 38.096 2.193 0.790 0.945 1.000 0.913 CB 1.401 24 residues pruned to eliminate duplicates Z: 16 16.972 1.791 0.673 0.831 0.933 0.667 CB 1.177 16 residues pruned to eliminate duplicates Z: 23 47.202 2.284 0.808 0.937 1.000 0.773 CB 1.695 23 residues pruned to eliminate duplicates Z: 23 45.280 2.219 1.177 0.960 1.000 0.545 CB 1.369 24 residues pruned to eliminate duplicates Z: 24 55.682 2.262 1.233 0.961 1.000 0.565 CB 1.574 23 residues pruned to eliminate duplicates Z: 20 42.562 2.208 0.960 0.943 1.000 0.789 CB 1.564 20 residues pruned to eliminate duplicates Z: 24 43.991 2.168 1.152 0.951 1.000 0.696 CB 1.355 24 residues pruned to eliminate duplicates Z: 23 56.578 2.295 1.237 0.952 1.000 0.636 CB 1.618 23 residues pruned to eliminate duplicates Z: 25 33.033 2.108 0.622 0.940 1.000 0.958 CB 1.370 25 residues pruned to eliminate duplicates Z: 24 50.782 2.265 1.121 0.960 0.957 0.478 CB 1.578 24 residues pruned to eliminate duplicates Z: 21 41.891 2.145 1.061 0.914 1.000 0.400 CB 1.498 21 residues pruned to eliminate duplicates Z: 24 57.228 2.221 1.199 0.950 1.000 0.609 CB 1.686 24 residues pruned to eliminate duplicates Z: 24 60.453 2.215 1.353 0.960 1.000 0.348 CB 1.657 24 residues pruned to eliminate duplicates Z: 40 59.261 2.313 0.895 0.805 0.949 0.769 CB 1.749 40 residues pruned to eliminate duplicates Z: 22 47.076 2.236 1.323 0.947 1.000 0.619 CB 1.367 22 residues pruned to eliminate duplicates Z: 25 42.899 2.135 1.096 0.932 1.000 0.875 CB 1.366 25 residues pruned to eliminate duplicates Z: 23 51.851 2.330 1.087 0.950 0.955 0.409 CB 1.642 23 residues pruned to eliminate duplicates Z: 24 41.244 2.193 0.655 0.945 1.000 0.913 CA 1.640 24 residues pruned to eliminate duplicates Z: 23 61.597 2.283 1.477 0.959 0.955 0.455 CB 1.668 23 residues pruned to eliminate duplicates Z: 23 45.101 2.214 0.818 0.926 1.000 0.773 CB 1.676 23 residues pruned to eliminate duplicates Z: 13 33.852 2.131 1.112 0.906 0.917 0.583 CA 1.684 12 residues pruned to eliminate duplicates Z: 24 55.426 2.267 1.235 0.955 1.000 0.522 CB 1.568 24 residues pruned to eliminate duplicates Z: 17 16.693 1.785 0.549 0.849 0.938 0.750 CB 1.193 17 residues pruned to eliminate duplicates Z: 24 45.743 2.172 1.156 0.942 1.000 0.696 CB 1.413 24 residues pruned to eliminate duplicates Z: 19 38.842 2.213 0.955 0.944 0.944 0.778 CB 1.552 19 residues pruned to eliminate duplicates Z: 17 17.040 1.791 0.630 0.834 0.938 0.812 CB 1.167 17 residues pruned to eliminate duplicates Z: 24 39.101 2.263 0.564 0.948 1.000 0.957 CA 1.590 24 residues pruned to eliminate duplicates Z: 25 34.937 2.158 0.475 0.937 1.000 1.000 CA 1.559 25 residues pruned to eliminate duplicates Z: 24 66.269 2.229 1.498 0.957 1.000 0.391 CB 1.703 24 residues pruned to eliminate duplicates Z: 17 17.229 1.777 0.547 0.836 1.000 0.688 CB 1.174 16 residues pruned to eliminate duplicates Z: 41 30.592 1.995 0.524 0.758 0.950 0.775 CB 1.332 40 residues pruned to eliminate duplicates Z: 21 36.736 2.136 0.796 0.921 1.000 0.700 CB 1.507 21 residues pruned to eliminate duplicates Z: 25 34.322 2.154 0.460 0.945 1.000 0.917 CA 1.542 25 residues pruned to eliminate duplicates Z: 15 17.030 1.840 0.738 0.802 0.929 0.286 CB 1.177 15 residues pruned to eliminate duplicates Z: 23 37.055 2.270 0.544 0.956 1.000 0.955 CB 1.549 23 residues pruned to eliminate duplicates Z: 24 32.929 2.158 0.520 0.917 1.000 0.913 CB 1.477 24 residues pruned to eliminate duplicates Z: 23 48.820 2.325 0.869 0.949 1.000 0.818 CB 1.653 23 residues pruned to eliminate duplicates Z: 37 58.126 2.295 1.125 0.789 0.972 0.639 CB 1.585 36 residues pruned to eliminate duplicates Z: 19 29.762 2.172 0.544 0.946 1.000 0.833 CB 1.446 19 residues pruned to eliminate duplicates Z: 17 15.667 1.761 0.550 0.785 0.938 0.625 CB 1.191 17 residues pruned to eliminate duplicates Z: 21 38.058 2.164 0.850 0.935 1.000 0.750 CB 1.481 21 residues pruned to eliminate duplicates Z: 16 17.689 1.772 0.423 0.819 1.000 0.800 CB 1.373 16 residues pruned to eliminate duplicates Z: 28 47.828 2.237 1.154 0.815 0.963 0.593 CB 1.508 28 residues pruned to eliminate duplicates Z: 23 35.267 2.182 0.705 0.922 1.000 0.864 CB 1.421 23 residues pruned to eliminate duplicates Z: 22 35.006 2.227 0.623 0.933 1.000 1.000 CB 1.474 22 residues pruned to eliminate duplicates Z: 38 65.756 2.347 0.951 0.830 1.000 0.784 CB 1.775 38 residues pruned to eliminate duplicates Z: 16 18.892 1.793 0.862 0.808 0.933 0.867 CB 1.197 16 residues pruned to eliminate duplicates Z: 17 22.477 1.796 0.889 0.871 1.000 0.750 CB 1.208 17 residues pruned to eliminate duplicates Z: 39 24.618 1.911 0.556 0.651 0.895 0.711 CB 1.303 26 residues pruned to eliminate duplicates Z: 20 33.298 2.046 1.167 0.925 0.895 0.526 CB 1.351 20 residues pruned to eliminate duplicates Z: 24 44.856 2.284 0.681 0.911 1.000 0.957 CA 1.727 24 residues pruned to eliminate duplicates Z: 23 37.358 2.211 0.687 0.918 1.000 0.955 CB 1.506 23 residues pruned to eliminate duplicates Z: 18 33.189 2.044 1.038 0.870 1.000 0.647 CB 1.411 18 residues pruned to eliminate duplicates Z: 17 19.514 1.784 0.732 0.832 1.000 0.562 CB 1.185 17 residues pruned to eliminate duplicates Z: 16 25.699 2.081 0.911 0.730 0.867 0.600 CB 1.566 16 residues pruned to eliminate duplicates Z: 16 22.100 1.814 0.920 0.853 1.000 0.533 CB 1.211 16 residues pruned to eliminate duplicates Z: 67 44.352 2.016 0.680 0.708 0.970 0.667 CB 1.377 74 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 38.918 2.141 0.715 0.857 1.000 0.731 CB 1.532 27 residues pruned to eliminate duplicates Z: 48 70.776 2.318 0.933 0.859 1.000 0.787 CB 1.695 48 residues pruned to eliminate duplicates Z: 49 72.818 2.306 1.054 0.844 1.000 0.729 CB 1.651 49 residues pruned to eliminate duplicates Z: 23 42.030 2.292 0.653 0.955 1.000 0.818 CB 1.625 23 residues pruned to eliminate duplicates Z: 48 69.133 2.334 0.915 0.859 0.979 0.681 CB 1.696 48 residues pruned to eliminate duplicates Z: 48 68.156 2.335 0.922 0.855 0.957 0.702 CB 1.708 48 residues pruned to eliminate duplicates Z: 49 68.602 2.297 0.989 0.821 0.979 0.688 CB 1.676 49 residues pruned to eliminate duplicates Z: 49 69.032 2.304 1.016 0.850 0.979 0.646 CB 1.622 49 residues pruned to eliminate duplicates Z: 49 68.906 2.303 1.000 0.824 0.958 0.729 CB 1.701 49 residues pruned to eliminate duplicates Z: 49 69.924 2.311 0.989 0.845 0.979 0.708 CB 1.667 49 residues pruned to eliminate duplicates Z: 50 60.376 2.278 0.862 0.825 0.939 0.714 CB 1.634 50 residues pruned to eliminate duplicates Z: 49 75.365 2.299 1.144 0.864 0.979 0.729 CB 1.651 49 residues pruned to eliminate duplicates Z: 48 72.743 2.337 1.021 0.865 0.979 0.723 CB 1.682 48 residues pruned to eliminate duplicates Z: 50 66.153 2.275 1.059 0.823 0.959 0.694 CB 1.590 50 residues pruned to eliminate duplicates Z: 29 38.479 2.206 0.997 0.746 0.929 0.500 CB 1.427 29 residues pruned to eliminate duplicates Z: 50 68.313 2.276 1.069 0.827 0.959 0.571 CB 1.629 50 residues pruned to eliminate duplicates Z: 50 70.483 2.269 1.062 0.845 0.980 0.592 CB 1.633 50 residues pruned to eliminate duplicates Z: 49 74.328 2.306 1.165 0.837 0.979 0.625 CB 1.641 49 residues pruned to eliminate duplicates Z: 24 53.930 2.286 1.094 0.952 1.000 0.696 CB 1.618 24 residues pruned to eliminate duplicates Z: 48 71.549 2.341 0.999 0.846 0.979 0.723 CB 1.694 48 residues pruned to eliminate duplicates Z: 51 69.943 2.251 1.156 0.801 0.980 0.720 CB 1.598 51 residues pruned to eliminate duplicates Z: 51 65.569 2.255 1.083 0.790 0.960 0.620 CB 1.595 51 residues pruned to eliminate duplicates Z: 50 66.609 2.254 1.129 0.814 0.959 0.531 CB 1.574 50 residues pruned to eliminate duplicates Z: 49 73.064 2.305 1.111 0.847 0.979 0.688 CB 1.644 49 residues pruned to eliminate duplicates Z: 49 72.895 2.302 1.161 0.832 0.958 0.583 CB 1.656 49 residues pruned to eliminate duplicates Z: 49 69.851 2.312 1.091 0.838 0.938 0.562 CB 1.663 49 residues pruned to eliminate duplicates Z: 79 69.145 2.123 1.096 0.748 0.962 0.564 CB 1.466 118 residues pruned to eliminate duplicates Z: 24 45.913 2.217 0.916 0.949 0.957 0.783 CA 1.626 24 residues pruned to eliminate duplicates Z: 48 76.156 2.336 1.125 0.863 0.979 0.638 CB 1.677 48 residues pruned to eliminate duplicates Z: 50 73.692 2.269 1.223 0.854 0.959 0.469 CB 1.608 50 residues pruned to eliminate duplicates Z: 50 77.473 2.286 1.268 0.846 0.980 0.571 CB 1.618 50 residues pruned to eliminate duplicates Z: 48 79.280 2.331 1.286 0.841 0.957 0.553 CB 1.690 48 residues pruned to eliminate duplicates Z: 49 73.890 2.297 1.163 0.846 0.979 0.479 CB 1.629 49 residues pruned to eliminate duplicates Z: 49 74.903 2.295 1.216 0.823 0.979 0.500 CB 1.641 49 residues pruned to eliminate duplicates Z: 49 73.435 2.306 1.126 0.842 0.979 0.542 CB 1.645 49 residues pruned to eliminate duplicates Z: 50 76.278 2.278 1.279 0.826 0.980 0.653 CB 1.616 50 residues pruned to eliminate duplicates Z: 48 77.058 2.318 1.253 0.849 0.979 0.404 CB 1.630 48 residues pruned to eliminate duplicates Z: 49 78.475 2.314 1.256 0.850 0.979 0.500 CB 1.641 49 residues pruned to eliminate duplicates Z: 25 58.270 2.275 1.273 0.875 1.000 0.542 CB 1.673 25 residues pruned to eliminate duplicates Z: 49 73.889 2.291 1.190 0.853 0.979 0.604 CB 1.605 49 residues pruned to eliminate duplicates Z: 49 76.774 2.298 1.230 0.866 0.979 0.500 CB 1.617 49 residues pruned to eliminate duplicates Z: 49 73.165 2.296 1.284 0.835 0.938 0.417 CB 1.610 49 residues pruned to eliminate duplicates Z: 50 72.570 2.272 1.293 0.805 0.980 0.306 CB 1.556 50 residues pruned to eliminate duplicates Z: 49 74.095 2.294 1.308 0.854 0.938 0.396 CB 1.591 49 residues pruned to eliminate duplicates Z: 50 70.531 2.262 1.259 0.805 0.959 0.449 CB 1.575 50 residues pruned to eliminate duplicates Z: 50 73.946 2.263 1.254 0.847 0.980 0.449 CB 1.570 50 residues pruned to eliminate duplicates Z: 51 72.967 2.232 1.309 0.836 0.960 0.480 CB 1.562 51 residues pruned to eliminate duplicates Z: 68 31.476 1.970 0.491 0.629 0.910 0.716 CB 1.274 68 residues pruned to eliminate duplicates Z: 72 41.188 2.020 0.466 0.746 0.972 0.789 CB 1.364 72 residues pruned to eliminate duplicates Z: 71 48.424 2.030 0.615 0.772 0.986 0.757 CB 1.407 71 residues pruned to eliminate duplicates Z: 67 40.297 2.024 0.613 0.688 0.939 0.667 CB 1.361 67 residues pruned to eliminate duplicates Z: 70 40.775 2.018 0.544 0.729 0.957 0.783 CB 1.340 70 residues pruned to eliminate duplicates Z: 73 40.037 1.980 0.591 0.705 0.917 0.736 CB 1.356 73 residues pruned to eliminate duplicates Z: 55 43.003 2.097 0.584 0.743 0.944 0.722 CB 1.501 55 residues pruned to eliminate duplicates Z: 70 37.784 2.005 0.594 0.690 0.913 0.667 CB 1.310 70 residues pruned to eliminate duplicates Z: 60 42.941 2.069 0.627 0.734 0.966 0.746 CB 1.393 60 residues pruned to eliminate duplicates Z: 71 43.215 2.025 0.612 0.729 0.957 0.786 CB 1.346 71 residues pruned to eliminate duplicates Z: 72 46.628 2.031 0.601 0.758 0.986 0.803 CB 1.372 72 residues pruned to eliminate duplicates Z: 60 40.497 2.090 0.598 0.722 0.932 0.763 CB 1.386 60 residues pruned to eliminate duplicates Z: 42 38.686 2.005 0.829 0.750 0.976 0.780 CB 1.351 42 residues pruned to eliminate duplicates Z: 66 37.873 2.040 0.458 0.670 0.985 0.723 CB 1.371 31 residues pruned to eliminate duplicates Z: 19 39.160 2.231 0.900 0.935 0.944 0.778 CB 1.607 19 residues pruned to eliminate duplicates Z: 64 42.418 2.034 0.743 0.685 0.937 0.698 CB 1.359 64 residues pruned to eliminate duplicates Z: 72 51.031 2.030 0.804 0.750 0.986 0.704 CB 1.342 72 residues pruned to eliminate duplicates Z: 68 37.069 1.984 0.711 0.651 0.910 0.731 CB 1.273 68 residues pruned to eliminate duplicates Z: 64 43.851 2.053 0.735 0.691 0.952 0.714 CB 1.367 64 residues pruned to eliminate duplicates Z: 59 44.834 2.082 0.740 0.750 0.931 0.793 CB 1.396 59 residues pruned to eliminate duplicates Z: 59 43.453 2.078 0.678 0.737 0.948 0.776 CB 1.395 59 residues pruned to eliminate duplicates Z: 60 40.657 2.069 0.644 0.739 0.932 0.695 CB 1.347 60 residues pruned to eliminate duplicates Z: 70 43.280 2.019 0.788 0.700 0.942 0.696 CB 1.277 70 residues pruned to eliminate duplicates Z: 44 25.233 1.915 0.692 0.592 0.930 0.488 CB 1.170 44 residues pruned to eliminate duplicates Z: 68 42.701 2.031 0.702 0.714 0.970 0.731 CB 1.282 68 residues pruned to eliminate duplicates Z: 70 48.618 2.048 0.677 0.773 0.971 0.812 CB 1.378 70 residues pruned to eliminate duplicates Z: 63 39.383 2.042 0.640 0.708 0.919 0.742 CB 1.345 63 residues pruned to eliminate duplicates Z: 32 32.605 2.067 0.606 0.799 0.968 0.806 CB 1.404 32 residues pruned to eliminate duplicates Z: 33 27.319 2.071 0.476 0.733 0.938 0.719 CB 1.366 33 residues pruned to eliminate duplicates Z: 71 46.117 2.043 0.622 0.744 0.957 0.786 CB 1.398 16 residues pruned to eliminate duplicates Z: 24 36.957 2.177 0.774 0.930 1.000 0.870 CB 1.395 22 residues pruned to eliminate duplicates Z: 25 36.088 2.145 0.762 0.932 1.000 0.875 CB 1.361 24 residues pruned to eliminate duplicates Z: 23 40.313 2.235 0.807 0.948 1.000 1.000 CB 1.470 24 residues pruned to eliminate duplicates Z: 24 35.928 2.164 0.647 0.949 1.000 0.783 CB 1.452 24 residues pruned to eliminate duplicates Z: 33 34.446 2.115 0.720 0.743 0.969 0.750 CB 1.390 33 residues pruned to eliminate duplicates Z: 71 45.734 2.031 0.661 0.758 0.957 0.786 CB 1.346 35 residues pruned to eliminate duplicates Z: 24 37.390 2.184 0.758 0.916 1.000 0.957 CB 1.433 24 residues pruned to eliminate duplicates Z: 63 44.561 2.070 0.777 0.717 0.952 0.677 CB 1.328 63 residues pruned to eliminate duplicates Z: 34 31.480 2.022 0.765 0.730 0.909 0.697 CB 1.373 34 residues pruned to eliminate duplicates Z: 31 33.755 2.062 0.822 0.802 0.933 0.700 CB 1.350 31 residues pruned to eliminate duplicates Z: 60 46.599 2.069 0.807 0.743 0.966 0.610 CB 1.352 60 residues pruned to eliminate duplicates Z: 55 46.132 2.100 0.826 0.783 0.926 0.667 CB 1.378 55 residues pruned to eliminate duplicates Z: 72 54.101 2.031 0.879 0.764 1.000 0.648 CB 1.331 62 residues pruned to eliminate duplicates Z: 23 44.289 2.253 0.940 0.949 1.000 0.773 CB 1.491 23 residues pruned to eliminate duplicates Z: 60 46.696 2.051 0.841 0.769 0.949 0.661 CB 1.337 60 residues pruned to eliminate duplicates Z: 72 52.978 2.033 0.856 0.760 0.972 0.704 CB 1.361 72 residues pruned to eliminate duplicates Z: 12 6.812 1.793 0.559 0.287 0.818 0.727 CA 1.141 12 residues pruned to eliminate duplicates Z: 61 50.558 2.052 0.966 0.746 0.950 0.617 CB 1.367 61 residues pruned to eliminate duplicates Z: 68 50.118 2.020 0.913 0.750 0.940 0.627 CB 1.348 68 residues pruned to eliminate duplicates Z: 66 38.573 2.033 0.506 0.696 0.954 0.708 CB 1.369 66 residues pruned to eliminate duplicates Z: 32 38.368 2.084 0.997 0.795 0.935 0.613 CB 1.367 32 residues pruned to eliminate duplicates Z: 31 38.900 2.053 1.014 0.785 1.000 0.700 CB 1.337 31 residues pruned to eliminate duplicates Z: 71 49.752 2.024 0.887 0.732 0.957 0.571 CB 1.321 71 residues pruned to eliminate duplicates Z: 70 49.065 2.048 0.614 0.788 0.986 0.855 CB 1.407 70 residues pruned to eliminate duplicates Z: 68 44.267 2.006 0.787 0.707 0.925 0.567 CB 1.351 68 residues pruned to eliminate duplicates 6 1.575 1.686 -0.005 0.100 0.600 0.400 CB 1.166 ? Z: 7 3.165 1.755 -0.012 0.223 0.833 0.333 CA 1.236 7 residues pruned to eliminate duplicates Z: 66 38.786 2.047 0.520 0.676 0.938 0.800 CB 1.401 66 residues pruned to eliminate duplicates Z: 67 38.248 2.037 0.541 0.692 0.924 0.758 CB 1.361 67 residues pruned to eliminate duplicates Z: 65 38.821 2.031 0.531 0.701 0.938 0.750 CB 1.386 65 residues pruned to eliminate duplicates Z: 15 6.723 1.619 0.366 0.353 0.786 0.429 CB 1.212 15 residues pruned to eliminate duplicates Z: 71 48.876 2.057 0.664 0.768 0.957 0.786 CB 1.407 71 residues pruned to eliminate duplicates Z: 70 42.378 2.021 0.558 0.758 0.942 0.826 CB 1.367 70 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 70 B: 49 CC for partial structure against native data = 49.97 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.487, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.695, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.704, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 550 peaks > 0.5 sigma used to seed fragment search Space for about 162 unique residues taking solvent into account 124 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 58.667 2.293 1.210 0.947 0.955 0.727 CA 1.786 B: 24 53.865 2.221 1.069 0.956 1.000 0.609 CA 1.678 24 residues pruned to eliminate duplicates C: 24 46.015 2.215 0.961 0.945 0.957 0.957 CA 1.599 24 residues pruned to eliminate duplicates D: 23 50.224 2.272 0.878 0.933 1.000 0.909 CB 1.752 22 residues pruned to eliminate duplicates E: 24 54.893 2.227 1.193 0.955 0.957 0.696 CA 1.684 24 residues pruned to eliminate duplicates F: 25 53.068 2.217 1.268 0.854 1.000 0.708 CB 1.592 25 residues pruned to eliminate duplicates G: 26 41.332 2.143 0.710 0.870 1.000 0.680 CA 1.646 26 residues pruned to eliminate duplicates H: 19 44.292 2.377 0.860 0.960 1.000 0.556 CB 1.617 I: 24 40.059 2.216 0.710 0.908 0.957 0.783 CA 1.637 24 residues pruned to eliminate duplicates J: 21 36.049 2.142 0.691 0.913 1.000 0.850 CB 1.574 K: 24 44.459 2.189 0.992 0.945 1.000 0.739 CB 1.472 L: 23 41.023 2.218 0.895 0.942 1.000 0.727 CB 1.444 23 residues pruned to eliminate duplicates M: 23 49.881 2.283 1.046 0.922 1.000 0.500 CB 1.602 19 residues pruned to eliminate duplicates N: 20 39.150 2.159 0.801 0.910 1.000 0.789 CB 1.638 20 residues pruned to eliminate duplicates O: 24 37.883 2.189 0.761 0.928 1.000 0.913 CB 1.435 24 residues pruned to eliminate duplicates P: 24 51.352 2.249 1.057 0.960 0.957 0.913 CA 1.657 24 residues pruned to eliminate duplicates Q: 24 43.676 2.231 0.788 0.923 1.000 0.696 CB 1.604 23 residues pruned to eliminate duplicates R: 24 50.487 2.212 0.974 0.950 1.000 0.870 CA 1.664 24 residues pruned to eliminate duplicates S: 25 44.692 2.167 0.983 0.938 1.000 0.375 CB 1.476 25 residues pruned to eliminate duplicates T: 25 47.194 2.207 0.868 0.866 1.000 0.833 CA 1.711 25 residues pruned to eliminate duplicates U: 25 40.726 2.159 0.724 0.935 1.000 0.750 CB 1.556 25 residues pruned to eliminate duplicates V: 23 43.077 2.232 0.912 0.947 1.000 0.773 CB 1.487 23 residues pruned to eliminate duplicates W: 23 47.177 2.263 0.949 0.937 1.000 0.591 CB 1.587 23 residues pruned to eliminate duplicates X: 17 19.124 1.874 0.505 0.859 1.000 0.625 CB 1.248 Y: 24 37.891 2.203 0.605 0.941 1.000 0.957 CB 1.551 24 residues pruned to eliminate duplicates Z: 20 35.976 2.158 0.648 0.913 1.000 0.895 CA 1.643 20 residues pruned to eliminate duplicates Z: 24 43.586 2.218 0.828 0.951 1.000 0.652 CB 1.545 24 residues pruned to eliminate duplicates Z: 24 62.459 2.228 1.378 0.957 1.000 0.652 CB 1.687 24 residues pruned to eliminate duplicates Z: 25 40.269 2.136 0.943 0.933 1.000 0.792 CB 1.382 24 residues pruned to eliminate duplicates Z: 25 36.538 2.144 0.797 0.920 1.000 0.917 CB 1.363 25 residues pruned to eliminate duplicates Z: 21 43.190 2.159 1.013 0.922 1.000 0.800 CB 1.563 21 residues pruned to eliminate duplicates Z: 21 32.767 2.144 0.560 0.880 1.000 0.800 CB 1.588 21 residues pruned to eliminate duplicates Z: 20 38.946 2.156 0.979 0.931 0.947 0.737 CB 1.545 21 residues pruned to eliminate duplicates Z: 21 33.514 2.135 0.606 0.887 1.000 0.800 CA 1.576 21 residues pruned to eliminate duplicates Z: 25 38.316 2.136 0.814 0.924 1.000 0.833 CB 1.417 25 residues pruned to eliminate duplicates Z: 24 40.298 2.200 0.762 0.943 1.000 1.000 CB 1.502 24 residues pruned to eliminate duplicates Z: 21 41.102 2.132 0.939 0.899 1.000 0.750 CB 1.590 21 residues pruned to eliminate duplicates Z: 17 20.115 1.865 0.604 0.836 0.938 0.750 CB 1.342 17 residues pruned to eliminate duplicates Z: 17 21.555 1.850 0.679 0.872 1.000 0.625 CB 1.264 17 residues pruned to eliminate duplicates Z: 20 42.775 2.175 0.955 0.921 1.000 0.789 CB 1.624 20 residues pruned to eliminate duplicates Z: 20 27.198 2.057 0.475 0.923 1.000 0.947 CB 1.445 20 residues pruned to eliminate duplicates Z: 16 19.605 1.870 0.557 0.825 1.000 0.800 CB 1.313 16 residues pruned to eliminate duplicates Z: 21 44.055 2.147 1.058 0.931 1.000 0.750 CB 1.558 21 residues pruned to eliminate duplicates Z: 20 34.532 2.313 0.545 0.909 1.000 0.895 CB 1.574 20 residues pruned to eliminate duplicates Z: 23 49.017 2.287 0.903 0.941 1.000 0.909 CA 1.667 23 residues pruned to eliminate duplicates Z: 24 39.464 2.196 0.847 0.938 1.000 0.913 CB 1.411 24 residues pruned to eliminate duplicates Z: 25 37.651 2.155 0.648 0.948 1.000 0.750 CB 1.495 25 residues pruned to eliminate duplicates Z: 25 55.767 2.203 1.472 0.894 0.958 0.542 CB 1.564 25 residues pruned to eliminate duplicates Z: 23 46.095 2.320 0.819 0.950 1.000 0.727 CB 1.607 24 residues pruned to eliminate duplicates Z: 21 34.175 2.141 0.587 0.924 1.000 0.550 CB 1.579 21 residues pruned to eliminate duplicates Z: 25 34.287 2.115 0.557 0.919 1.000 0.708 CB 1.499 25 residues pruned to eliminate duplicates Z: 24 38.822 2.183 0.788 0.954 1.000 1.000 CB 1.426 25 residues pruned to eliminate duplicates Z: 24 31.793 2.213 0.360 0.937 1.000 0.870 CB 1.533 23 residues pruned to eliminate duplicates Z: 23 44.914 2.220 1.042 0.939 1.000 0.273 CB 1.468 23 residues pruned to eliminate duplicates Z: 23 35.428 2.221 0.585 0.941 1.000 1.000 CA 1.489 23 residues pruned to eliminate duplicates Z: 24 59.580 2.220 1.245 0.944 1.000 0.565 CB 1.726 24 residues pruned to eliminate duplicates Z: 19 38.263 2.180 0.959 0.926 0.944 0.556 CB 1.569 19 residues pruned to eliminate duplicates Z: 23 36.542 2.283 0.444 0.939 1.000 0.909 CB 1.642 23 residues pruned to eliminate duplicates Z: 23 40.125 2.185 1.139 0.914 1.000 0.636 CB 1.294 23 residues pruned to eliminate duplicates Z: 24 37.435 2.155 0.683 0.944 1.000 0.913 CB 1.491 24 residues pruned to eliminate duplicates Z: 24 47.153 2.184 1.073 0.936 0.957 0.304 CB 1.582 24 residues pruned to eliminate duplicates Z: 23 35.723 2.218 0.663 0.944 1.000 0.909 CB 1.430 24 residues pruned to eliminate duplicates Z: 23 52.340 2.273 1.139 0.935 0.955 0.545 CB 1.675 23 residues pruned to eliminate duplicates Z: 24 41.451 2.209 0.657 0.943 1.000 0.913 CA 1.637 24 residues pruned to eliminate duplicates Z: 13 20.103 1.936 0.924 0.882 0.917 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 24 61.575 2.225 1.388 0.957 1.000 0.478 CB 1.659 24 residues pruned to eliminate duplicates Z: 21 38.998 2.156 0.907 0.907 0.950 0.850 CB 1.586 21 residues pruned to eliminate duplicates Z: 24 52.693 2.215 1.357 0.950 0.870 0.522 CB 1.669 24 residues pruned to eliminate duplicates Z: 24 32.055 2.184 0.321 0.946 1.000 1.000 CB 1.602 24 residues pruned to eliminate duplicates Z: 24 44.388 2.175 1.192 0.938 1.000 0.435 CB 1.350 23 residues pruned to eliminate duplicates Z: 23 52.912 2.310 1.215 0.959 0.955 0.273 CB 1.583 23 residues pruned to eliminate duplicates Z: 23 46.390 2.237 1.092 0.948 1.000 0.591 CB 1.460 24 residues pruned to eliminate duplicates Z: 23 53.305 2.337 1.063 0.953 1.000 0.773 CB 1.623 24 residues pruned to eliminate duplicates Z: 24 43.249 2.202 0.851 0.943 0.957 0.913 CA 1.603 24 residues pruned to eliminate duplicates Z: 24 40.914 2.155 0.980 0.917 1.000 0.783 CB 1.411 24 residues pruned to eliminate duplicates Z: 20 43.506 2.201 1.075 0.938 0.947 0.789 CB 1.604 20 residues pruned to eliminate duplicates Z: 23 50.168 2.255 1.086 0.953 1.000 0.273 CB 1.565 23 residues pruned to eliminate duplicates Z: 14 21.527 1.912 0.814 0.831 1.000 0.692 CB 1.293 14 residues pruned to eliminate duplicates Z: 15 16.525 1.904 0.642 0.820 0.857 0.357 CB 1.249 15 residues pruned to eliminate duplicates Z: 21 38.949 2.147 0.789 0.910 1.000 0.750 CB 1.608 21 residues pruned to eliminate duplicates Z: 20 35.886 2.109 0.856 0.908 1.000 0.737 CB 1.494 20 residues pruned to eliminate duplicates Z: 26 28.256 2.112 0.751 0.664 0.880 0.680 CB 1.492 26 residues pruned to eliminate duplicates Z: 22 46.954 2.267 1.192 0.944 1.000 0.619 CB 1.427 22 residues pruned to eliminate duplicates Z: 24 25.209 2.106 0.247 0.943 1.000 0.957 CA 1.387 24 residues pruned to eliminate duplicates Z: 24 39.288 2.185 0.718 0.949 1.000 1.000 CB 1.506 24 residues pruned to eliminate duplicates Z: 71 51.526 2.056 0.721 0.772 0.957 0.829 CB 1.429 63 residues pruned to eliminate duplicates Z: 22 45.717 2.247 1.204 0.960 1.000 0.667 CB 1.380 22 residues pruned to eliminate duplicates Z: 21 43.259 2.131 1.067 0.925 1.000 0.650 CB 1.541 21 residues pruned to eliminate duplicates Z: 21 36.051 2.136 0.673 0.916 1.000 0.800 CB 1.593 21 residues pruned to eliminate duplicates Z: 20 37.203 2.203 0.622 0.917 1.000 1.000 CB 1.686 20 residues pruned to eliminate duplicates Z: 24 42.265 2.144 1.114 0.933 1.000 0.565 CB 1.357 23 residues pruned to eliminate duplicates Z: 24 32.958 2.159 0.547 0.924 1.000 0.913 CB 1.446 24 residues pruned to eliminate duplicates Z: 37 57.173 2.293 1.160 0.785 0.944 0.639 CB 1.586 37 residues pruned to eliminate duplicates Z: 24 35.031 2.191 0.575 0.947 1.000 1.000 CB 1.463 24 residues pruned to eliminate duplicates Z: 24 34.684 2.186 0.533 0.935 1.000 0.913 CB 1.504 24 residues pruned to eliminate duplicates Z: 24 52.024 2.166 1.282 0.944 0.957 0.391 CB 1.589 24 residues pruned to eliminate duplicates Z: 23 43.835 2.272 0.972 0.919 0.955 0.682 CB 1.540 23 residues pruned to eliminate duplicates Z: 23 49.590 2.294 0.852 0.942 1.000 0.955 CB 1.725 23 residues pruned to eliminate duplicates Z: 20 27.443 2.068 0.628 0.828 0.895 0.474 CB 1.574 20 residues pruned to eliminate duplicates Z: 7 5.736 1.557 0.458 0.674 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 24 56.660 2.214 1.256 0.955 1.000 0.565 CB 1.625 24 residues pruned to eliminate duplicates Z: 6 3.614 1.372 0.515 0.433 0.800 0.600 CA 1.043 Z: 16 14.657 1.806 0.204 0.841 1.000 0.733 CB 1.297 16 residues pruned to eliminate duplicates Z: 13 17.245 1.941 0.645 0.588 1.000 0.750 CB 1.432 10 residues pruned to eliminate duplicates Z: 14 21.904 1.887 0.972 0.846 1.000 0.692 CB 1.213 14 residues pruned to eliminate duplicates Z: 34 34.877 2.024 0.965 0.656 0.970 0.455 CB 1.362 34 residues pruned to eliminate duplicates Z: 13 19.286 1.880 0.660 0.911 1.000 0.833 CB 1.264 13 residues pruned to eliminate duplicates Z: 70 46.790 2.058 0.586 0.768 0.957 0.841 CB 1.423 42 residues pruned to eliminate duplicates Z: 39 41.855 2.091 1.051 0.726 0.947 0.500 CB 1.363 40 residues pruned to eliminate duplicates Z: 22 34.805 2.142 0.716 0.793 0.952 0.762 CB 1.679 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 68 44.617 2.054 0.645 0.717 0.955 0.791 CB 1.388 27 residues pruned to eliminate duplicates Z: 15 19.459 1.885 0.730 0.805 0.929 0.643 CB 1.315 17 residues pruned to eliminate duplicates Z: 16 21.827 1.900 0.750 0.837 1.000 0.600 CB 1.268 16 residues pruned to eliminate duplicates Z: 24 20.958 1.921 0.692 0.631 0.913 0.652 CB 1.302 24 residues pruned to eliminate duplicates Z: 72 50.016 2.050 0.698 0.753 0.944 0.817 CB 1.442 67 residues pruned to eliminate duplicates Z: 16 23.406 1.902 0.785 0.859 1.000 0.533 CB 1.310 17 residues pruned to eliminate duplicates Z: 17 20.631 1.850 0.975 0.833 0.938 0.688 CB 1.129 17 residues pruned to eliminate duplicates Z: 17 22.901 1.862 0.907 0.853 1.000 0.562 CB 1.191 17 residues pruned to eliminate duplicates Z: 38 22.185 1.884 0.676 0.647 0.757 0.514 CB 1.330 38 residues pruned to eliminate duplicates Z: 70 45.828 2.056 0.585 0.744 0.971 0.739 CB 1.402 70 residues pruned to eliminate duplicates Z: 44 33.365 2.006 0.609 0.690 0.930 0.605 CB 1.424 44 residues pruned to eliminate duplicates Z: 71 43.339 2.055 0.580 0.732 0.900 0.714 CB 1.440 71 residues pruned to eliminate duplicates Z: 72 45.115 2.046 0.585 0.727 0.958 0.690 CB 1.405 72 residues pruned to eliminate duplicates Z: 37 29.322 1.987 0.599 0.749 0.889 0.750 CB 1.386 37 residues pruned to eliminate duplicates Z: 70 49.559 2.082 0.621 0.753 0.971 0.710 CB 1.453 70 residues pruned to eliminate duplicates Z: 42 36.496 2.039 0.601 0.749 0.976 0.732 CB 1.432 42 residues pruned to eliminate duplicates Z: 71 48.693 2.066 0.630 0.758 0.971 0.814 CB 1.414 71 residues pruned to eliminate duplicates Z: 71 54.481 2.074 0.771 0.749 1.000 0.786 CB 1.420 70 residues pruned to eliminate duplicates Z: 20 30.334 2.151 0.431 0.922 1.000 0.895 CA 1.590 20 residues pruned to eliminate duplicates Z: 71 45.235 2.061 0.592 0.753 0.929 0.786 CB 1.416 71 residues pruned to eliminate duplicates Z: 72 45.906 2.042 0.582 0.759 0.958 0.789 CB 1.399 72 residues pruned to eliminate duplicates Z: 71 49.405 2.065 0.706 0.753 0.957 0.771 CB 1.398 71 residues pruned to eliminate duplicates Z: 70 48.827 2.087 0.611 0.765 0.971 0.739 CB 1.422 70 residues pruned to eliminate duplicates Z: 42 35.602 2.031 0.598 0.749 0.976 0.854 CB 1.406 42 residues pruned to eliminate duplicates Z: 71 50.197 2.068 0.665 0.764 0.971 0.743 CB 1.418 72 residues pruned to eliminate duplicates Z: 21 40.909 2.167 0.830 0.925 1.000 0.800 CB 1.620 21 residues pruned to eliminate duplicates Z: 70 48.364 2.048 0.616 0.772 0.971 0.797 CB 1.425 70 residues pruned to eliminate duplicates Z: 72 44.769 2.039 0.626 0.729 0.958 0.775 CB 1.362 72 residues pruned to eliminate duplicates Z: 43 37.104 1.991 0.755 0.716 1.000 0.643 CB 1.348 43 residues pruned to eliminate duplicates Z: 71 49.940 2.065 0.694 0.769 0.943 0.757 CB 1.427 71 residues pruned to eliminate duplicates Z: 72 47.572 2.055 0.632 0.745 0.972 0.775 CB 1.392 71 residues pruned to eliminate duplicates Z: 20 41.792 2.162 0.883 0.920 1.000 0.684 CB 1.658 20 residues pruned to eliminate duplicates Z: 72 48.444 2.051 0.642 0.763 0.972 0.704 CB 1.390 72 residues pruned to eliminate duplicates Z: 72 48.037 2.048 0.711 0.754 0.944 0.732 CB 1.375 72 residues pruned to eliminate duplicates Z: 71 46.700 2.034 0.748 0.729 0.943 0.714 CB 1.354 71 residues pruned to eliminate duplicates Z: 72 50.154 2.059 0.676 0.758 0.986 0.676 CB 1.391 72 residues pruned to eliminate duplicates Z: 72 52.526 2.043 0.785 0.741 0.986 0.662 CB 1.397 72 residues pruned to eliminate duplicates Z: 22 38.567 2.141 1.005 0.876 0.952 0.810 CB 1.496 22 residues pruned to eliminate duplicates Z: 70 51.325 2.072 0.740 0.777 0.957 0.681 CB 1.403 70 residues pruned to eliminate duplicates Z: 71 52.874 2.068 0.729 0.756 1.000 0.686 CB 1.407 71 residues pruned to eliminate duplicates Z: 70 49.320 2.069 0.651 0.778 0.957 0.768 CB 1.422 70 residues pruned to eliminate duplicates Z: 70 49.022 2.070 0.646 0.770 0.957 0.797 CB 1.426 70 residues pruned to eliminate duplicates Z: 34 27.791 2.017 0.548 0.724 0.939 0.697 CB 1.348 34 residues pruned to eliminate duplicates Z: 34 30.756 2.077 0.650 0.690 0.939 0.758 CB 1.397 34 residues pruned to eliminate duplicates Z: 34 27.402 2.079 0.460 0.716 0.909 0.758 CB 1.422 34 residues pruned to eliminate duplicates Z: 32 28.231 2.029 0.472 0.777 0.968 0.774 CB 1.373 32 residues pruned to eliminate duplicates Z: 31 32.076 2.086 0.637 0.782 0.933 0.767 CB 1.433 31 residues pruned to eliminate duplicates Z: 30 35.056 2.095 0.789 0.817 0.966 0.828 CB 1.365 30 residues pruned to eliminate duplicates Z: 67 45.573 2.031 0.755 0.734 0.924 0.727 CB 1.379 67 residues pruned to eliminate duplicates Z: 31 29.725 2.050 0.588 0.760 0.933 0.767 CB 1.418 31 residues pruned to eliminate duplicates Z: 64 46.969 2.041 0.670 0.774 0.952 0.762 CB 1.430 64 residues pruned to eliminate duplicates Z: 71 47.653 2.069 0.615 0.778 0.957 0.700 CB 1.395 71 residues pruned to eliminate duplicates Z: 71 51.640 2.054 0.742 0.760 0.986 0.714 CB 1.388 71 residues pruned to eliminate duplicates Z: 24 34.721 2.204 0.614 0.921 1.000 0.870 CB 1.433 24 residues pruned to eliminate duplicates Z: 71 46.485 2.050 0.635 0.740 0.971 0.800 CB 1.376 71 residues pruned to eliminate duplicates Z: 72 51.687 2.049 0.829 0.769 0.944 0.662 CB 1.367 72 residues pruned to eliminate duplicates Z: 24 39.542 2.193 0.793 0.924 1.000 0.870 CB 1.472 24 residues pruned to eliminate duplicates Z: 31 33.974 2.046 0.883 0.777 0.900 0.767 CB 1.401 31 residues pruned to eliminate duplicates Z: 70 44.540 2.044 0.549 0.740 0.957 0.812 CB 1.427 70 residues pruned to eliminate duplicates Z: 32 30.793 2.064 0.715 0.758 0.903 0.710 CB 1.375 32 residues pruned to eliminate duplicates Z: 72 54.315 2.054 0.828 0.778 0.972 0.732 CB 1.383 72 residues pruned to eliminate duplicates Z: 30 37.332 2.093 0.978 0.798 0.931 0.724 CB 1.386 30 residues pruned to eliminate duplicates Z: 71 53.418 2.070 0.828 0.771 0.957 0.657 CB 1.387 71 residues pruned to eliminate duplicates Z: 72 54.911 2.054 0.880 0.783 0.958 0.718 CB 1.374 72 residues pruned to eliminate duplicates Z: 71 52.109 2.041 0.817 0.759 0.971 0.714 CB 1.373 71 residues pruned to eliminate duplicates Z: 33 36.065 2.028 0.965 0.757 0.938 0.594 CB 1.358 33 residues pruned to eliminate duplicates Z: 69 51.539 2.077 0.790 0.774 0.956 0.765 CB 1.381 69 residues pruned to eliminate duplicates Z: 70 54.882 2.061 0.936 0.780 0.957 0.681 CB 1.352 70 residues pruned to eliminate duplicates Z: 49 67.702 2.303 0.937 0.837 0.979 0.771 CB 1.673 49 residues pruned to eliminate duplicates Z: 51 64.030 2.271 0.936 0.789 0.980 0.740 CB 1.631 51 residues pruned to eliminate duplicates Z: 48 70.295 2.330 0.924 0.859 1.000 0.745 CB 1.683 48 residues pruned to eliminate duplicates Z: 50 64.928 2.280 0.999 0.808 0.959 0.735 CB 1.622 50 residues pruned to eliminate duplicates Z: 49 71.535 2.301 1.070 0.837 0.979 0.708 CB 1.655 49 residues pruned to eliminate duplicates Z: 49 69.100 2.309 0.974 0.847 0.979 0.750 CB 1.659 49 residues pruned to eliminate duplicates Z: 49 69.457 2.294 0.967 0.836 1.000 0.667 CB 1.663 49 residues pruned to eliminate duplicates Z: 49 70.882 2.311 1.050 0.827 0.979 0.708 CB 1.663 49 residues pruned to eliminate duplicates Z: 50 68.711 2.269 1.052 0.803 0.980 0.673 CB 1.652 50 residues pruned to eliminate duplicates Z: 50 72.320 2.288 1.125 0.818 0.980 0.653 CB 1.646 49 residues pruned to eliminate duplicates Z: 24 48.480 2.273 0.937 0.950 1.000 0.739 CB 1.583 26 residues pruned to eliminate duplicates Z: 25 47.319 2.166 0.935 0.949 1.000 0.833 CB 1.590 25 residues pruned to eliminate duplicates Z: 50 66.205 2.271 0.956 0.842 0.980 0.714 CB 1.619 50 residues pruned to eliminate duplicates Z: 49 65.238 2.292 0.923 0.858 0.979 0.729 CB 1.606 49 residues pruned to eliminate duplicates Z: 51 62.261 2.255 0.995 0.785 0.980 0.640 CB 1.555 51 residues pruned to eliminate duplicates Z: 49 71.131 2.306 1.103 0.860 0.958 0.625 CB 1.625 49 residues pruned to eliminate duplicates Z: 48 71.471 2.327 0.986 0.854 1.000 0.596 CB 1.666 48 residues pruned to eliminate duplicates Z: 49 69.547 2.299 1.054 0.816 0.979 0.646 CB 1.650 49 residues pruned to eliminate duplicates Z: 49 68.205 2.291 1.026 0.819 0.979 0.562 CB 1.643 49 residues pruned to eliminate duplicates Z: 50 70.482 2.302 1.118 0.810 0.959 0.633 CB 1.643 50 residues pruned to eliminate duplicates Z: 49 72.377 2.293 1.165 0.856 0.958 0.583 CB 1.620 49 residues pruned to eliminate duplicates Z: 49 76.723 2.309 1.174 0.869 0.979 0.688 CB 1.645 49 residues pruned to eliminate duplicates Z: 49 69.434 2.303 1.030 0.821 1.000 0.646 CB 1.623 48 residues pruned to eliminate duplicates Z: 24 50.739 2.322 1.221 0.901 1.000 0.478 CB 1.465 24 residues pruned to eliminate duplicates Z: 48 74.089 2.322 1.097 0.837 1.000 0.596 CB 1.660 48 residues pruned to eliminate duplicates Z: 27 47.355 2.133 1.066 0.844 1.000 0.692 CB 1.568 27 residues pruned to eliminate duplicates Z: 49 70.943 2.289 1.103 0.841 0.979 0.500 CB 1.620 49 residues pruned to eliminate duplicates Z: 48 70.811 2.334 1.032 0.846 0.979 0.638 CB 1.653 48 residues pruned to eliminate duplicates Z: 48 74.160 2.334 1.085 0.857 0.979 0.574 CB 1.674 48 residues pruned to eliminate duplicates Z: 48 70.928 2.311 1.112 0.848 0.957 0.553 CB 1.642 48 residues pruned to eliminate duplicates Z: 50 70.303 2.278 1.105 0.845 0.980 0.592 CB 1.590 50 residues pruned to eliminate duplicates Z: 49 68.995 2.307 1.172 0.821 0.938 0.625 CB 1.605 49 residues pruned to eliminate duplicates Z: 25 47.930 2.205 1.006 0.805 1.000 0.583 CB 1.695 25 residues pruned to eliminate duplicates Z: 49 69.286 2.293 1.088 0.818 0.979 0.583 CB 1.620 49 residues pruned to eliminate duplicates Z: 48 70.515 2.298 1.148 0.859 0.979 0.447 CB 1.567 48 residues pruned to eliminate duplicates Z: 24 58.073 2.349 1.294 0.873 0.957 0.696 CB 1.711 24 residues pruned to eliminate duplicates Z: 50 72.815 2.278 1.264 0.810 0.959 0.551 CB 1.604 50 residues pruned to eliminate duplicates Z: 49 73.822 2.297 1.270 0.823 0.958 0.417 CB 1.611 49 residues pruned to eliminate duplicates Z: 50 68.782 2.274 1.223 0.808 0.959 0.531 CB 1.550 50 residues pruned to eliminate duplicates Z: 50 70.054 2.267 1.249 0.843 0.939 0.469 CB 1.557 50 residues pruned to eliminate duplicates Z: 52 68.765 2.219 1.259 0.808 0.961 0.490 CB 1.528 52 residues pruned to eliminate duplicates Z: 49 75.540 2.288 1.236 0.866 0.979 0.417 CB 1.593 49 residues pruned to eliminate duplicates Z: 49 70.845 2.287 1.238 0.817 0.979 0.417 CB 1.550 49 residues pruned to eliminate duplicates Z: 48 80.093 2.328 1.332 0.846 0.979 0.553 CB 1.634 48 residues pruned to eliminate duplicates Z: 51 67.825 2.265 1.248 0.787 0.920 0.500 CB 1.591 51 residues pruned to eliminate duplicates Z: 50 75.563 2.276 1.250 0.846 0.980 0.510 CB 1.599 50 residues pruned to eliminate duplicates Z: 24 64.371 2.242 1.458 0.960 1.000 0.522 CB 1.668 24 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 70 B: 49 CC for partial structure against native data = 48.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.493, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.707, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.796 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.34 - 3.41 - 2.96 - 2.68 - 2.48 - 2.33 - 2.21 - 2.11 - 2.03 - 1.96 0.746 0.741 0.697 0.726 0.749 0.757 0.727 0.668 0.617 0.550 0.891 0.880 0.829 0.862 0.887 0.892 0.861 0.800 0.747 0.659 N 1149 1153 1154 1150 1172 1137 1163 1154 1107 1121 Estimated mean FOM = 0.699 Pseudo-free CC = 72.21 % Best trace (cycle 3 with CC 49.97%) was saved as ./2hsb-1.9-parrot-noncs/2hsb-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.2 - FFTs and peak-searches 4.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 223.3 - Tripeptide search 2514.7 - Chain tracing 0.0 - NCS analysis 3.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:29:38 Total time: 2747.33 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 46.03 Used memory is bytes: 17931192