null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:58:24 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: ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.ins Phases from ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.phi Native data from ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.hkl Listing output to ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.lst Phases output to ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.phs Poly-Ala trace output to ./2pn2-1.9-parrot-hancs/2pn2-1.9-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: C 2 2 21 Allowed origin shift code: 5 11413 Reflections read from file ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.phi 11413 Reflections read from file ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.hkl 11413 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000192h^2 -0.000162k^2 +0.000053l^2 +0.000000kl +0.000000hl +0.000000hk 40 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 42 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.797 = 0.300, Contrast = 0.347, Connect. = 0.728 for dens.mod. cycle 1 = 0.300, Contrast = 0.426, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.557, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.600, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 821 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 157 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 45.142 2.243 1.091 0.945 1.000 0.909 CB 1.421 B: 13 27.977 2.238 0.963 0.869 0.917 0.750 CB 1.464 13 residues pruned to eliminate duplicates C: 26 37.234 2.069 0.905 0.924 0.960 0.880 CB 1.382 24 residues pruned to eliminate duplicates D: 26 43.425 2.133 1.076 0.950 0.960 0.960 CB 1.409 25 residues pruned to eliminate duplicates E: 26 46.231 2.146 1.166 0.940 0.960 0.760 CB 1.439 26 residues pruned to eliminate duplicates F: 23 43.183 2.252 0.898 0.944 1.000 0.909 CB 1.492 23 residues pruned to eliminate duplicates G: 25 50.473 2.175 1.181 0.950 1.000 0.833 CB 1.498 26 residues pruned to eliminate duplicates H: 14 16.071 1.750 1.021 0.599 0.846 0.615 CA 1.355 I: 26 50.540 2.181 1.226 0.946 1.000 0.800 CB 1.440 26 residues pruned to eliminate duplicates J: 25 46.485 2.202 1.089 0.941 0.958 0.917 CB 1.494 25 residues pruned to eliminate duplicates K: 14 14.472 1.805 1.077 0.506 0.923 0.538 CB 1.152 L: 15 26.074 1.959 0.896 0.867 0.929 0.857 CB 1.477 M: 21 13.847 1.841 0.626 0.495 0.950 0.650 CB 1.094 12 residues pruned to eliminate duplicates N: 11 18.263 1.991 1.113 0.685 0.900 0.600 CB 1.288 11 residues pruned to eliminate duplicates O: 24 49.371 2.191 1.423 0.940 0.957 0.696 CB 1.408 24 residues pruned to eliminate duplicates P: 17 24.794 1.914 0.916 0.863 0.938 0.750 CA 1.322 15 residues pruned to eliminate duplicates Q: 25 41.342 2.155 0.871 0.955 1.000 0.875 CB 1.438 25 residues pruned to eliminate duplicates R: 21 45.024 2.246 1.031 0.947 1.000 0.950 CB 1.525 21 residues pruned to eliminate duplicates S: 14 18.333 2.042 1.003 0.433 0.923 0.769 CB 1.444 T: 29 20.141 1.862 0.831 0.497 0.857 0.643 CB 1.306 14 residues pruned to eliminate duplicates U: 6 14.115 1.937 1.359 0.593 0.800 0.400 CA 1.580 V: 17 20.242 1.840 0.778 0.850 0.938 0.750 CA 1.222 17 residues pruned to eliminate duplicates W: 15 25.073 1.907 0.996 0.889 0.929 0.714 CB 1.366 15 residues pruned to eliminate duplicates X: 26 47.815 2.136 1.139 0.949 1.000 0.680 CB 1.445 26 residues pruned to eliminate duplicates Y: 21 12.731 1.714 0.598 0.400 0.750 0.300 CB 1.540 20 residues pruned to eliminate duplicates Z: 14 22.191 2.083 1.079 0.414 1.000 0.615 CB 1.556 14 residues pruned to eliminate duplicates Z: 15 30.677 1.970 1.044 0.903 1.000 0.786 CA 1.452 16 residues pruned to eliminate duplicates Z: 23 48.725 2.258 1.153 0.958 1.000 0.864 CB 1.465 23 residues pruned to eliminate duplicates Z: 28 38.137 2.039 1.171 0.895 0.926 0.778 CB 1.283 28 residues pruned to eliminate duplicates Z: 24 45.572 2.177 1.102 0.934 1.000 0.696 CB 1.448 24 residues pruned to eliminate duplicates Z: 27 42.077 2.099 1.072 0.902 0.923 0.731 CB 1.466 27 residues pruned to eliminate duplicates Z: 40 42.975 2.062 1.198 0.724 0.923 0.538 CB 1.344 37 residues pruned to eliminate duplicates Z: 9 7.249 1.816 0.625 0.553 0.750 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 7.613 1.781 0.963 0.658 0.800 0.600 CA 1.051 10 residues pruned to eliminate duplicates Z: 7 13.626 1.646 1.016 0.710 1.000 0.667 O 1.385 6 residues pruned to eliminate duplicates Z: 15 25.679 1.938 0.972 0.890 0.929 0.643 CB 1.392 15 residues pruned to eliminate duplicates Z: 12 13.244 1.902 0.941 0.622 0.818 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 37 38.263 1.990 1.013 0.639 0.917 0.750 CB 1.525 39 residues pruned to eliminate duplicates Z: 20 14.840 1.806 0.831 0.384 0.895 0.579 CB 1.302 20 residues pruned to eliminate duplicates Z: 13 14.711 1.794 0.777 0.566 0.833 0.583 CA 1.501 13 residues pruned to eliminate duplicates Z: 8 7.996 1.868 0.143 0.591 1.000 0.857 CB 1.297 8 residues pruned to eliminate duplicates Z: 14 16.412 2.011 0.882 0.407 0.923 0.538 CB 1.436 14 residues pruned to eliminate duplicates Z: 6 18.999 2.169 0.966 0.858 1.000 0.800 CB 1.467 6 residues pruned to eliminate duplicates Z: 18 26.681 1.825 0.964 0.849 1.000 0.824 CA 1.338 18 residues pruned to eliminate duplicates Z: 6 10.521 1.954 0.444 0.759 0.800 0.800 CB 1.656 Z: 15 19.827 1.978 1.190 0.349 0.929 0.500 CB 1.552 15 residues pruned to eliminate duplicates Z: 25 50.144 2.151 1.290 0.932 0.958 0.875 CB 1.514 25 residues pruned to eliminate duplicates Z: 11 16.600 1.790 1.019 0.680 0.900 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 18 13.310 1.711 0.593 0.451 0.882 0.588 CB 1.412 7 residues pruned to eliminate duplicates Z: 8 9.032 1.785 0.477 0.603 0.857 0.714 CB 1.370 7 residues pruned to eliminate duplicates Z: 27 14.929 1.775 0.736 0.347 0.846 0.500 CB 1.325 34 residues pruned to eliminate duplicates Z: 9 7.154 1.707 0.694 0.492 0.875 0.625 CB 1.008 10 residues pruned to eliminate duplicates Z: 16 22.456 1.864 0.902 0.835 0.933 0.600 CB 1.313 16 residues pruned to eliminate duplicates Z: 6 11.763 1.851 0.990 0.627 0.800 0.600 CA 1.584 6 residues pruned to eliminate duplicates Z: 6 15.958 2.145 0.753 0.817 1.000 0.600 CB 1.442 6 residues pruned to eliminate duplicates Z: 13 15.772 2.038 1.127 0.446 0.833 0.667 CB 1.332 13 residues pruned to eliminate duplicates Z: 15 27.591 1.970 0.946 0.881 1.000 0.786 CA 1.393 15 residues pruned to eliminate duplicates Z: 16 8.973 1.752 0.449 0.371 0.867 0.400 CB 1.209 16 residues pruned to eliminate duplicates Z: 6 3.340 1.482 0.693 0.439 0.800 0.400 CB 0.793 6 residues pruned to eliminate duplicates Z: 15 16.623 1.820 0.914 0.689 0.857 0.643 CA 1.252 15 residues pruned to eliminate duplicates Z: 15 25.622 1.943 0.806 0.915 1.000 0.929 CA 1.379 15 residues pruned to eliminate duplicates Z: 9 10.683 1.818 0.433 0.575 1.000 0.875 CB 1.349 9 residues pruned to eliminate duplicates Z: 11 7.873 1.646 0.476 0.537 0.700 0.500 CB 1.412 Z: 15 25.116 1.927 1.061 0.854 0.857 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 8 6.913 1.835 0.373 0.523 0.857 0.714 CB 1.183 8 residues pruned to eliminate duplicates Z: 16 24.979 1.916 0.757 0.842 1.000 0.800 CB 1.428 16 residues pruned to eliminate duplicates Z: 46 39.732 2.020 1.010 0.684 0.933 0.533 CB 1.321 54 residues pruned to eliminate duplicates Z: 7 14.065 2.126 0.652 0.841 0.833 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 50 44.933 1.989 1.093 0.626 0.939 0.714 CB 1.459 56 residues pruned to eliminate duplicates Z: 6 5.049 1.731 0.690 0.636 0.800 0.800 CB 0.849 Z: 12 10.922 1.715 0.620 0.744 0.909 0.818 CB 1.048 Z: 16 25.954 1.905 0.940 0.849 1.000 0.533 CB 1.345 16 residues pruned to eliminate duplicates Z: 9 9.236 1.754 0.799 0.528 1.000 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 14 8.364 1.938 0.481 0.306 0.769 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 17 13.435 1.747 0.630 0.459 0.875 0.688 CA 1.406 17 residues pruned to eliminate duplicates Z: 8 5.413 1.461 0.798 0.490 1.000 0.857 CB 0.787 Z: 22 42.289 2.163 0.906 0.936 1.000 0.810 CB 1.558 22 residues pruned to eliminate duplicates Z: 14 26.842 1.980 0.873 0.920 1.000 0.846 CB 1.414 14 residues pruned to eliminate duplicates Z: 15 9.767 1.641 0.792 0.672 1.000 0.786 CB 0.757 14 residues pruned to eliminate duplicates Z: 7 7.086 1.847 0.673 0.300 1.000 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 6 7.280 1.646 0.124 0.704 1.000 1.000 O 1.461 6 residues pruned to eliminate duplicates Z: 26 57.768 2.181 1.542 0.935 1.000 0.640 CB 1.452 26 residues pruned to eliminate duplicates Z: 20 17.862 1.871 1.051 0.468 0.895 0.579 CB 1.233 20 residues pruned to eliminate duplicates Z: 10 4.239 1.506 0.290 0.442 0.889 0.556 CB 0.869 Z: 9 6.383 1.655 0.241 0.571 0.875 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 21 59.359 2.246 1.635 0.941 1.000 0.750 CB 1.556 21 residues pruned to eliminate duplicates Z: 17 7.457 1.725 0.368 0.316 0.812 0.438 CB 1.192 17 residues pruned to eliminate duplicates Z: 6 4.288 1.782 0.265 0.271 0.800 0.400 N 1.380 6 residues pruned to eliminate duplicates Z: 27 53.463 2.114 1.523 0.955 0.962 0.538 CB 1.405 27 residues pruned to eliminate duplicates Z: 40 30.882 1.873 0.935 0.597 0.949 0.564 CB 1.311 40 residues pruned to eliminate duplicates Z: 7 2.534 1.340 0.190 0.507 0.833 0.667 CB 0.773 7 residues pruned to eliminate duplicates Z: 29 18.460 1.934 0.710 0.434 0.786 0.464 CB 1.437 29 residues pruned to eliminate duplicates Z: 27 46.526 2.086 1.471 0.911 0.923 0.423 CB 1.359 27 residues pruned to eliminate duplicates Z: 8 4.592 1.688 0.392 0.399 0.714 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 13 19.921 1.969 1.173 0.449 0.917 0.583 CB 1.545 13 residues pruned to eliminate duplicates Z: 16 30.181 1.927 1.011 0.895 1.000 0.933 CB 1.441 16 residues pruned to eliminate duplicates Z: 13 9.700 1.713 0.554 0.429 1.000 0.833 CB 1.133 13 residues pruned to eliminate duplicates 6 1.932 1.546 0.636 0.103 0.800 0.200 CB 0.708 ? Z: 6 9.468 1.629 0.892 0.871 1.000 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 13 20.305 1.876 0.809 0.680 0.917 0.750 CA 1.597 13 residues pruned to eliminate duplicates Z: 15 28.754 1.982 0.990 0.907 0.929 0.857 CA 1.491 15 residues pruned to eliminate duplicates Z: 23 54.313 2.245 1.348 0.900 1.000 0.909 CA 1.569 23 residues pruned to eliminate duplicates Z: 25 52.743 2.185 1.489 0.944 0.958 0.542 CB 1.430 25 residues pruned to eliminate duplicates Z: 17 16.459 1.774 0.711 0.686 0.875 0.500 CB 1.306 17 residues pruned to eliminate duplicates Z: 9 10.099 1.619 0.614 0.715 0.875 0.750 CB 1.285 Z: 10 21.061 1.842 0.963 0.745 1.000 0.667 CA 1.560 10 residues pruned to eliminate duplicates Z: 16 16.063 1.723 1.252 0.554 0.733 0.667 CB 1.384 16 residues pruned to eliminate duplicates Z: 24 56.996 2.212 1.512 0.947 1.000 0.652 CB 1.479 24 residues pruned to eliminate duplicates Z: 8 5.265 1.353 0.471 0.500 0.857 0.429 N 1.166 Z: 14 5.041 1.714 0.414 0.345 0.615 0.538 CB 1.109 14 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 68 B: 51 CC for partial structure against native data = 39.37 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.410, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 833 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 44.191 2.269 0.741 0.945 1.000 0.833 CB 1.580 B: 26 38.449 2.235 0.564 0.921 1.000 0.840 CA 1.547 26 residues pruned to eliminate duplicates C: 27 41.057 2.193 0.722 0.919 0.962 0.846 CB 1.564 25 residues pruned to eliminate duplicates D: 26 44.606 2.200 1.013 0.886 0.920 0.840 CB 1.580 27 residues pruned to eliminate duplicates E: 27 52.225 2.175 1.070 0.930 0.962 0.885 CA 1.654 27 residues pruned to eliminate duplicates F: 26 51.933 2.274 0.911 0.946 1.000 0.920 CA 1.653 26 residues pruned to eliminate duplicates G: 24 46.199 2.299 0.939 0.923 0.957 0.696 CB 1.588 24 residues pruned to eliminate duplicates H: 27 41.562 2.176 0.795 0.903 0.962 0.808 CA 1.547 27 residues pruned to eliminate duplicates I: 26 48.651 2.211 1.009 0.911 1.000 0.880 CB 1.552 26 residues pruned to eliminate duplicates J: 27 52.239 2.207 1.107 0.926 0.962 0.808 CA 1.607 27 residues pruned to eliminate duplicates K: 25 50.225 2.252 0.955 0.954 1.000 0.917 CB 1.601 25 residues pruned to eliminate duplicates L: 26 51.796 2.250 0.936 0.943 1.000 0.640 CB 1.648 26 residues pruned to eliminate duplicates M: 9 13.954 2.037 0.798 0.495 0.875 0.500 CB 1.546 N: 14 29.537 2.039 0.807 0.928 1.000 0.846 CB 1.557 O: 26 50.360 2.272 0.944 0.952 0.960 0.920 CB 1.636 26 residues pruned to eliminate duplicates P: 12 14.004 1.961 0.717 0.572 0.909 0.455 CB 1.287 Q: 27 48.541 2.151 1.026 0.932 0.962 0.808 CB 1.586 27 residues pruned to eliminate duplicates R: 10 17.225 2.040 1.006 0.652 0.889 0.556 CB 1.370 11 residues pruned to eliminate duplicates S: 16 25.978 1.985 0.711 0.915 0.933 0.600 CA 1.496 16 residues pruned to eliminate duplicates T: 36 35.248 2.036 0.857 0.718 0.857 0.686 CB 1.508 26 residues pruned to eliminate duplicates U: 24 57.124 2.280 1.305 0.948 0.957 0.826 CB 1.637 24 residues pruned to eliminate duplicates V: 14 30.784 2.026 0.939 0.906 1.000 0.462 CB 1.546 14 residues pruned to eliminate duplicates W: 24 53.600 2.293 1.237 0.947 0.957 0.783 CB 1.574 24 residues pruned to eliminate duplicates X: 14 16.695 2.147 0.779 0.312 0.923 0.538 CA 1.617 Y: 8 17.616 2.018 1.109 0.496 1.000 0.857 CB 1.571 Z: 8 11.211 1.873 0.942 0.504 0.857 0.857 CB 1.354 8 residues pruned to eliminate duplicates Z: 15 27.781 2.022 0.808 0.878 1.000 0.714 CA 1.474 15 residues pruned to eliminate duplicates Z: 16 27.226 1.992 0.761 0.875 0.933 0.733 CA 1.561 16 residues pruned to eliminate duplicates Z: 14 20.741 2.071 0.858 0.486 0.923 0.462 CB 1.642 14 residues pruned to eliminate duplicates Z: 32 34.181 2.122 0.502 0.794 0.968 0.742 CB 1.539 32 residues pruned to eliminate duplicates Z: 7 10.694 1.764 1.273 0.635 0.833 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 10.239 1.778 0.938 0.782 0.800 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 10 5.950 1.724 0.316 0.482 0.778 0.556 CA 1.144 Z: 49 39.156 2.058 0.747 0.584 0.958 0.667 CB 1.513 47 residues pruned to eliminate duplicates Z: 16 26.452 1.980 0.688 0.887 1.000 0.800 CA 1.474 16 residues pruned to eliminate duplicates Z: 16 24.220 1.940 0.540 0.872 1.000 0.800 CA 1.526 16 residues pruned to eliminate duplicates Z: 24 44.491 2.291 0.780 0.955 1.000 0.957 CB 1.564 24 residues pruned to eliminate duplicates Z: 6 21.460 2.290 1.140 0.831 1.000 0.800 CB 1.471 6 residues pruned to eliminate duplicates Z: 17 22.222 1.874 0.655 0.791 1.000 0.625 CB 1.387 17 residues pruned to eliminate duplicates Z: 11 8.188 1.703 0.687 0.400 0.900 0.500 CB 1.113 10 residues pruned to eliminate duplicates Z: 37 34.858 1.997 0.869 0.695 0.889 0.639 CB 1.465 37 residues pruned to eliminate duplicates Z: 14 19.439 2.140 0.807 0.433 0.923 0.769 CB 1.618 14 residues pruned to eliminate duplicates Z: 14 20.343 2.042 0.942 0.478 0.923 0.769 CB 1.575 14 residues pruned to eliminate duplicates Z: 7 9.156 1.837 0.768 0.499 0.833 0.667 CB 1.383 7 residues pruned to eliminate duplicates Z: 25 50.085 2.183 1.195 0.939 0.958 0.583 CB 1.547 27 residues pruned to eliminate duplicates Z: 11 14.442 2.032 0.798 0.698 0.800 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 12 16.965 2.180 0.739 0.424 0.909 0.545 CB 1.607 12 residues pruned to eliminate duplicates Z: 14 21.625 2.184 0.804 0.441 1.000 0.615 CB 1.617 14 residues pruned to eliminate duplicates Z: 15 17.944 1.981 0.779 0.533 0.857 0.643 CB 1.537 8 residues pruned to eliminate duplicates Z: 15 25.228 2.000 0.662 0.891 0.929 0.714 CB 1.571 15 residues pruned to eliminate duplicates Z: 19 11.404 1.847 0.413 0.412 0.889 0.722 CB 1.270 19 residues pruned to eliminate duplicates Z: 16 30.049 1.940 0.864 0.940 1.000 0.933 CB 1.491 16 residues pruned to eliminate duplicates Z: 7 3.609 1.700 -0.096 0.551 0.833 0.500 CB 1.095 7 residues pruned to eliminate duplicates Z: 37 33.543 2.060 0.780 0.622 0.861 0.639 CB 1.577 37 residues pruned to eliminate duplicates Z: 14 16.336 2.128 0.574 0.429 0.923 0.692 CB 1.578 14 residues pruned to eliminate duplicates Z: 6 6.201 1.698 0.972 0.613 0.800 0.600 CB 0.930 Z: 26 53.169 2.251 1.139 0.906 0.960 0.760 CB 1.636 26 residues pruned to eliminate duplicates Z: 15 13.925 1.853 0.843 0.480 0.714 0.643 CA 1.556 15 residues pruned to eliminate duplicates Z: 16 18.015 1.946 0.526 0.808 0.800 0.600 CA 1.496 16 residues pruned to eliminate duplicates Z: 8 13.217 1.856 0.677 0.627 1.000 0.571 CB 1.424 7 residues pruned to eliminate duplicates Z: 15 21.532 1.970 0.573 0.906 0.929 0.714 CA 1.423 15 residues pruned to eliminate duplicates Z: 10 7.703 1.739 0.390 0.467 0.889 0.667 CB 1.236 10 residues pruned to eliminate duplicates Z: 18 15.968 1.977 0.644 0.616 0.882 0.824 CB 1.210 19 residues pruned to eliminate duplicates Z: 17 24.308 1.826 0.909 0.812 0.938 0.750 CB 1.417 17 residues pruned to eliminate duplicates Z: 11 22.919 2.098 0.717 0.745 1.000 0.500 CB 1.616 10 residues pruned to eliminate duplicates Z: 6 11.575 1.898 1.120 0.557 0.800 0.600 CA 1.521 6 residues pruned to eliminate duplicates Z: 13 13.475 1.940 0.476 0.514 0.833 0.417 CB 1.608 13 residues pruned to eliminate duplicates Z: 12 13.325 1.966 0.514 0.601 1.000 0.727 CB 1.227 12 residues pruned to eliminate duplicates Z: 15 5.939 1.624 0.363 0.495 0.714 0.571 CB 1.009 Z: 12 8.775 1.729 0.507 0.516 0.909 0.636 CB 1.099 27 residues pruned to eliminate duplicates Z: 7 19.534 2.064 1.221 0.859 0.833 0.833 CB 1.537 7 residues pruned to eliminate duplicates Z: 25 57.459 2.281 1.124 0.957 1.000 0.708 CA 1.661 25 residues pruned to eliminate duplicates Z: 16 25.223 1.944 0.813 0.883 0.867 0.600 CA 1.541 16 residues pruned to eliminate duplicates Z: 12 4.242 1.547 0.611 0.455 0.727 0.364 CB 0.739 Z: 8 6.592 1.791 0.479 0.446 0.714 0.571 CA 1.391 8 residues pruned to eliminate duplicates Z: 29 18.297 1.972 0.838 0.376 0.857 0.607 CB 1.270 29 residues pruned to eliminate duplicates Z: 16 19.319 1.910 0.427 0.852 1.000 0.800 CA 1.355 16 residues pruned to eliminate duplicates Z: 16 10.988 1.780 0.448 0.584 0.733 0.267 CB 1.385 16 residues pruned to eliminate duplicates Z: 6 17.825 2.080 1.106 0.822 0.800 0.600 CB 1.720 6 residues pruned to eliminate duplicates Z: 7 14.884 2.165 0.727 0.834 0.833 0.667 CB 1.461 7 residues pruned to eliminate duplicates Z: 8 6.444 1.697 0.464 0.534 1.000 0.571 CB 0.948 20 residues pruned to eliminate duplicates Z: 17 23.024 1.929 0.681 0.868 0.938 0.875 CA 1.384 17 residues pruned to eliminate duplicates Z: 12 6.422 1.549 0.291 0.376 0.818 0.545 N 1.351 Z: 37 43.607 2.148 0.981 0.722 0.944 0.500 CB 1.480 31 residues pruned to eliminate duplicates Z: 17 24.607 1.876 0.823 0.918 0.875 0.500 CB 1.450 17 residues pruned to eliminate duplicates Z: 7 8.573 2.268 0.069 0.427 1.000 0.667 CB 1.558 5 residues pruned to eliminate duplicates 6 1.636 1.613 -0.172 0.463 0.600 0.600 N 0.947 ? Z: 9 6.086 1.593 0.710 0.544 0.750 0.625 CB 1.009 12 residues pruned to eliminate duplicates Z: 6 2.778 1.653 0.469 0.298 0.800 0.600 CB 0.801 Z: 15 11.018 1.777 0.594 0.433 0.714 0.429 CB 1.561 15 residues pruned to eliminate duplicates Z: 8 7.788 1.707 0.566 0.564 0.857 0.714 O 1.207 Z: 12 15.528 1.893 0.887 0.619 0.909 0.636 CB 1.289 11 residues pruned to eliminate duplicates Z: 7 6.683 1.647 0.534 0.472 1.000 0.667 O 1.110 Z: 13 13.622 2.107 0.672 0.331 0.833 0.750 CB 1.612 13 residues pruned to eliminate duplicates Z: 31 49.350 2.204 0.945 0.842 0.967 0.800 CB 1.620 31 residues pruned to eliminate duplicates Z: 27 51.274 2.195 1.229 0.914 0.923 0.538 CB 1.574 27 residues pruned to eliminate duplicates Z: 13 14.346 1.836 0.946 0.605 1.000 0.750 CB 1.049 13 residues pruned to eliminate duplicates Z: 10 13.623 1.729 0.800 0.904 0.889 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 25 55.059 2.290 1.140 0.947 0.958 0.458 CB 1.654 25 residues pruned to eliminate duplicates Z: 11 8.498 1.577 0.587 0.475 0.900 0.600 CA 1.223 Z: 6 2.156 1.329 0.210 0.217 0.800 0.200 O 1.046 Z: 6 6.093 1.516 0.851 0.513 0.800 0.400 CA 1.198 6 residues pruned to eliminate duplicates Z: 27 52.459 2.177 1.073 0.925 1.000 0.385 CB 1.599 27 residues pruned to eliminate duplicates Z: 17 10.259 1.776 0.541 0.421 0.812 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 10 9.174 1.890 0.651 0.291 0.889 0.444 CB 1.393 10 residues pruned to eliminate duplicates Z: 21 9.861 1.693 0.459 0.337 0.950 0.400 CB 1.123 28 residues pruned to eliminate duplicates Z: 10 4.557 1.502 0.276 0.604 0.778 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 11 7.847 1.905 0.269 0.402 0.800 0.500 CA 1.422 11 residues pruned to eliminate duplicates Z: 11 7.845 1.639 0.560 0.651 0.800 0.700 CB 1.054 Z: 17 12.750 1.912 0.712 0.308 0.875 0.562 CB 1.377 26 residues pruned to eliminate duplicates Z: 12 15.784 2.005 0.570 0.526 0.909 0.727 CB 1.620 12 residues pruned to eliminate duplicates 6 1.939 1.458 0.232 0.297 0.600 0.400 CA 1.010 ? Z: 10 5.709 1.641 0.139 0.464 0.889 0.444 CB 1.187 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 36.446 2.100 0.671 0.642 0.932 0.659 CB 1.471 45 residues pruned to eliminate duplicates Z: 37 34.145 2.122 0.625 0.709 0.944 0.750 CB 1.446 37 residues pruned to eliminate duplicates Z: 40 37.940 2.119 0.829 0.632 0.974 0.744 CB 1.421 38 residues pruned to eliminate duplicates Z: 25 50.504 2.268 1.067 0.953 0.958 0.875 CB 1.580 25 residues pruned to eliminate duplicates Z: 59 37.619 2.074 0.630 0.575 0.914 0.603 CB 1.488 64 residues pruned to eliminate duplicates Z: 27 47.560 2.163 0.961 0.928 0.962 0.885 CB 1.602 27 residues pruned to eliminate duplicates Z: 35 43.084 2.194 0.946 0.728 0.971 0.706 CB 1.452 35 residues pruned to eliminate duplicates Z: 45 39.010 2.116 0.770 0.641 0.932 0.568 CB 1.477 45 residues pruned to eliminate duplicates Z: 44 41.393 2.119 0.779 0.657 0.953 0.512 CB 1.517 44 residues pruned to eliminate duplicates Z: 46 41.949 2.122 0.813 0.661 0.956 0.578 CB 1.464 46 residues pruned to eliminate duplicates Z: 31 50.391 2.243 0.975 0.816 0.967 0.633 CB 1.633 33 residues pruned to eliminate duplicates Z: 24 48.059 2.316 1.011 0.937 0.913 0.783 CA 1.640 24 residues pruned to eliminate duplicates Z: 35 42.406 2.170 0.943 0.712 0.941 0.559 CB 1.513 35 residues pruned to eliminate duplicates Z: 32 45.926 2.216 0.940 0.781 0.935 0.613 CB 1.601 32 residues pruned to eliminate duplicates Z: 48 38.070 2.070 0.773 0.623 0.936 0.574 CB 1.439 48 residues pruned to eliminate duplicates Z: 47 38.947 2.091 0.773 0.619 0.913 0.543 CB 1.517 47 residues pruned to eliminate duplicates Z: 45 40.643 2.132 0.746 0.667 0.955 0.568 CB 1.478 45 residues pruned to eliminate duplicates Z: 45 39.207 2.101 0.741 0.659 0.955 0.568 CB 1.461 45 residues pruned to eliminate duplicates Z: 46 38.422 2.076 0.785 0.637 0.911 0.556 CB 1.492 46 residues pruned to eliminate duplicates Z: 32 48.893 2.222 0.973 0.779 0.968 0.419 CB 1.618 32 residues pruned to eliminate duplicates Z: 37 38.888 2.118 0.852 0.711 0.917 0.444 CB 1.489 37 residues pruned to eliminate duplicates Z: 33 47.893 2.207 1.060 0.754 0.938 0.531 CB 1.584 33 residues pruned to eliminate duplicates Z: 47 43.895 2.091 0.923 0.654 0.935 0.565 CB 1.493 47 residues pruned to eliminate duplicates Z: 45 41.163 2.085 0.973 0.650 0.909 0.477 CB 1.442 44 residues pruned to eliminate duplicates Z: 26 54.680 2.224 1.212 0.917 1.000 0.760 CB 1.569 26 residues pruned to eliminate duplicates Z: 40 43.048 2.171 0.868 0.709 0.949 0.564 CB 1.482 42 residues pruned to eliminate duplicates Z: 27 51.614 2.238 1.146 0.908 0.923 0.692 CB 1.622 27 residues pruned to eliminate duplicates Z: 18 6.320 1.775 0.338 0.318 0.706 0.294 CB 1.118 18 residues pruned to eliminate duplicates Z: 31 50.649 2.235 1.059 0.804 0.967 0.533 CB 1.595 30 residues pruned to eliminate duplicates Z: 7 3.638 1.519 0.567 0.193 0.667 0.167 CB 1.351 7 residues pruned to eliminate duplicates Z: 8 8.638 1.942 0.288 0.447 1.000 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 7 12.923 1.992 0.514 0.639 1.000 0.667 CA 1.535 7 residues pruned to eliminate duplicates Z: 9 8.994 1.799 0.597 0.440 0.875 0.625 N 1.347 9 residues pruned to eliminate duplicates Z: 8 7.473 1.802 0.672 0.455 0.714 0.714 CB 1.374 8 residues pruned to eliminate duplicates Z: 16 14.649 1.945 0.859 0.440 0.800 0.667 CB 1.391 16 residues pruned to eliminate duplicates Z: 15 16.616 1.948 0.956 0.454 0.786 0.429 CB 1.556 15 residues pruned to eliminate duplicates Z: 10 7.305 1.825 0.921 0.348 0.778 0.444 CB 1.053 Z: 8 3.026 1.553 0.479 0.307 0.714 0.429 CB 0.864 8 residues pruned to eliminate duplicates Z: 26 17.117 1.901 0.720 0.446 0.840 0.680 CB 1.318 23 residues pruned to eliminate duplicates Z: 6 7.704 1.543 0.996 0.468 1.000 1.000 CB 1.156 6 residues pruned to eliminate duplicates Z: 35 20.383 1.880 0.656 0.496 0.853 0.559 CB 1.322 70 residues pruned to eliminate duplicates Z: 15 20.334 1.982 0.920 0.527 0.857 0.643 CB 1.623 15 residues pruned to eliminate duplicates Z: 22 16.091 1.944 0.787 0.441 0.857 0.524 CB 1.252 Z: 6 3.200 1.487 0.933 0.241 0.800 0.400 CA 0.840 6 residues pruned to eliminate duplicates Z: 28 15.385 1.841 0.771 0.420 0.778 0.630 CB 1.269 50 residues pruned to eliminate duplicates Z: 12 15.685 1.979 0.933 0.598 0.909 0.636 CB 1.238 Z: 6 7.055 1.538 1.094 0.457 0.800 0.600 C 1.280 6 residues pruned to eliminate duplicates Z: 10 15.149 2.091 0.750 0.601 0.889 0.556 CB 1.409 12 residues pruned to eliminate duplicates Z: 6 3.029 1.649 0.868 0.273 0.800 0.600 CB 0.711 Z: 6 5.034 2.027 1.245 0.246 0.600 0.200 CA 1.105 12 residues pruned to eliminate duplicates Z: 59 40.362 1.964 0.831 0.602 0.914 0.690 CB 1.463 59 residues pruned to eliminate duplicates Z: 6 6.497 1.927 0.947 0.306 1.000 0.400 CA 0.961 6 residues pruned to eliminate duplicates Z: 13 22.584 2.203 0.983 0.381 1.000 0.667 CB 1.694 13 residues pruned to eliminate duplicates Z: 50 38.583 2.063 0.889 0.556 0.878 0.592 CB 1.525 50 residues pruned to eliminate duplicates Z: 13 17.309 2.194 0.861 0.383 0.833 0.583 CB 1.663 13 residues pruned to eliminate duplicates Z: 14 18.987 2.183 0.814 0.371 0.923 0.462 CA 1.654 14 residues pruned to eliminate duplicates Z: 15 18.462 2.027 0.876 0.444 0.929 0.643 CA 1.479 15 residues pruned to eliminate duplicates Z: 42 25.273 1.907 0.672 0.524 0.878 0.634 CB 1.377 42 residues pruned to eliminate duplicates Z: 41 27.616 1.880 0.855 0.517 0.850 0.575 CB 1.449 41 residues pruned to eliminate duplicates Z: 16 16.221 1.953 0.756 0.408 0.933 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 34 35.447 2.102 0.796 0.673 0.909 0.788 CB 1.532 34 residues pruned to eliminate duplicates Z: 36 31.003 2.002 0.809 0.586 0.857 0.600 CB 1.555 36 residues pruned to eliminate duplicates Z: 41 33.951 2.008 0.863 0.527 0.950 0.700 CB 1.471 41 residues pruned to eliminate duplicates Z: 25 32.642 2.016 0.902 0.679 0.958 0.625 CB 1.538 25 residues pruned to eliminate duplicates Z: 36 38.114 2.045 0.908 0.647 0.886 0.657 CB 1.625 37 residues pruned to eliminate duplicates Z: 17 25.332 1.849 0.862 0.857 0.938 0.562 CB 1.446 17 residues pruned to eliminate duplicates Z: 34 42.799 2.098 0.879 0.716 0.970 0.758 CB 1.603 33 residues pruned to eliminate duplicates Z: 16 28.703 2.001 0.878 0.885 0.933 0.733 CA 1.525 16 residues pruned to eliminate duplicates Z: 51 43.522 2.058 0.983 0.567 0.900 0.580 CB 1.570 51 residues pruned to eliminate duplicates Z: 18 24.478 1.826 0.868 0.879 0.941 0.706 CA 1.341 18 residues pruned to eliminate duplicates Z: 40 35.473 1.975 0.827 0.599 0.949 0.641 CB 1.509 40 residues pruned to eliminate duplicates Z: 41 34.179 2.009 0.901 0.536 0.900 0.600 CB 1.518 41 residues pruned to eliminate duplicates Z: 41 35.843 2.017 0.912 0.579 0.900 0.525 CB 1.514 41 residues pruned to eliminate duplicates Z: 39 39.992 2.073 0.873 0.614 0.947 0.605 CB 1.584 39 residues pruned to eliminate duplicates Z: 23 33.742 2.060 0.912 0.740 0.909 0.636 CB 1.621 23 residues pruned to eliminate duplicates Z: 37 35.746 2.009 0.919 0.642 0.917 0.694 CB 1.476 37 residues pruned to eliminate duplicates Z: 24 34.632 2.054 1.002 0.756 0.957 0.826 CB 1.462 24 residues pruned to eliminate duplicates Z: 41 32.717 2.002 0.824 0.615 0.875 0.750 CB 1.452 41 residues pruned to eliminate duplicates Z: 38 34.080 2.033 0.963 0.594 0.838 0.568 CB 1.531 38 residues pruned to eliminate duplicates Z: 39 33.955 2.033 0.872 0.575 0.868 0.632 CB 1.550 39 residues pruned to eliminate duplicates Z: 37 38.463 2.083 0.866 0.637 0.889 0.611 CB 1.632 37 residues pruned to eliminate duplicates Z: 40 33.583 1.999 0.790 0.585 0.923 0.667 CB 1.501 40 residues pruned to eliminate duplicates Z: 42 33.623 1.968 0.801 0.648 0.902 0.634 CB 1.430 42 residues pruned to eliminate duplicates Z: 37 37.604 2.009 0.830 0.708 0.944 0.667 CB 1.494 37 residues pruned to eliminate duplicates Z: 53 36.410 1.983 0.728 0.608 0.942 0.577 CB 1.412 53 residues pruned to eliminate duplicates Z: 42 30.758 1.939 0.686 0.634 0.878 0.585 CB 1.476 39 residues pruned to eliminate duplicates Z: 14 16.589 1.930 0.945 0.680 0.846 0.308 CB 1.228 14 residues pruned to eliminate duplicates Z: 51 41.729 2.044 0.872 0.595 0.940 0.600 CB 1.498 55 residues pruned to eliminate duplicates Z: 7 9.053 2.021 1.107 0.418 0.833 0.500 CA 1.135 7 residues pruned to eliminate duplicates Z: 17 16.087 1.942 0.577 0.499 0.812 0.438 CB 1.618 17 residues pruned to eliminate duplicates Z: 40 36.473 1.991 0.759 0.653 0.923 0.615 CB 1.567 40 residues pruned to eliminate duplicates Z: 41 34.756 1.973 0.837 0.627 0.900 0.625 CB 1.494 41 residues pruned to eliminate duplicates Z: 17 15.977 2.000 0.565 0.498 0.875 0.438 CB 1.462 17 residues pruned to eliminate duplicates Z: 52 44.343 1.994 0.878 0.623 0.961 0.608 CB 1.538 52 residues pruned to eliminate duplicates Z: 36 37.611 2.037 0.806 0.701 0.943 0.743 CB 1.525 36 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 4 B: 10 C: 92 CC for partial structure against native data = 36.97 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 885 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 155 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 45.553 2.191 0.882 0.938 1.000 0.840 CA 1.536 B: 25 50.864 2.296 0.924 0.941 1.000 0.958 CA 1.632 27 residues pruned to eliminate duplicates C: 25 43.278 2.260 0.813 0.901 0.958 0.833 CA 1.606 25 residues pruned to eliminate duplicates D: 26 47.639 2.247 0.857 0.920 1.000 0.880 CA 1.608 25 residues pruned to eliminate duplicates E: 26 45.019 2.219 0.861 0.911 0.960 0.760 CA 1.609 26 residues pruned to eliminate duplicates F: 27 45.598 2.197 0.867 0.926 0.962 0.654 CA 1.590 27 residues pruned to eliminate duplicates G: 16 15.193 1.932 0.676 0.470 0.800 0.400 CB 1.561 H: 6 11.512 1.926 0.751 0.659 1.000 0.600 CB 1.317 I: 25 39.824 2.195 0.655 0.939 1.000 0.917 CA 1.554 25 residues pruned to eliminate duplicates J: 25 49.851 2.310 0.834 0.937 0.958 0.792 CA 1.744 25 residues pruned to eliminate duplicates K: 25 43.768 2.278 0.607 0.951 1.000 0.958 CA 1.681 25 residues pruned to eliminate duplicates L: 24 42.045 2.303 0.730 0.954 0.957 0.870 CA 1.582 24 residues pruned to eliminate duplicates M: 26 48.482 2.228 0.969 0.914 0.960 0.560 CA 1.629 26 residues pruned to eliminate duplicates N: 26 48.471 2.180 1.021 0.907 0.960 0.600 CA 1.629 26 residues pruned to eliminate duplicates O: 25 49.496 2.257 1.092 0.944 0.917 0.708 CA 1.617 26 residues pruned to eliminate duplicates P: 24 47.869 2.298 0.782 0.956 1.000 0.957 CA 1.674 24 residues pruned to eliminate duplicates Q: 39 32.549 2.037 0.708 0.593 0.921 0.605 CB 1.509 22 residues pruned to eliminate duplicates R: 26 45.641 2.250 0.797 0.917 0.960 0.920 CA 1.660 26 residues pruned to eliminate duplicates S: 10 11.247 1.999 0.684 0.414 0.778 0.556 CA 1.567 T: 26 44.857 2.232 0.909 0.952 0.920 0.760 CA 1.576 26 residues pruned to eliminate duplicates U: 16 28.321 1.985 0.798 0.886 1.000 0.600 CA 1.478 19 residues pruned to eliminate duplicates V: 19 36.270 2.142 0.916 0.926 0.944 0.889 CB 1.547 19 residues pruned to eliminate duplicates W: 14 29.418 2.013 0.864 0.930 1.000 0.538 CB 1.521 14 residues pruned to eliminate duplicates X: 13 14.485 1.815 0.803 0.582 0.917 0.583 CB 1.288 Y: 26 46.270 2.241 0.890 0.934 0.960 0.880 CA 1.587 26 residues pruned to eliminate duplicates Z: 14 28.071 2.017 0.788 0.907 1.000 0.615 CB 1.535 14 residues pruned to eliminate duplicates Z: 8 17.730 2.102 0.733 0.897 1.000 1.000 CA 1.317 8 residues pruned to eliminate duplicates Z: 14 16.407 2.055 0.817 0.386 0.923 0.615 CA 1.490 10 residues pruned to eliminate duplicates Z: 10 8.264 1.786 0.471 0.456 1.000 0.444 CB 1.097 Z: 45 33.817 2.103 0.583 0.624 0.909 0.659 CB 1.498 41 residues pruned to eliminate duplicates Z: 7 7.267 2.052 0.326 0.590 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 10 14.054 2.050 0.627 0.646 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 17 21.477 1.874 0.630 0.896 0.938 0.750 CA 1.342 17 residues pruned to eliminate duplicates Z: 11 25.330 2.109 0.837 0.754 1.000 0.800 CB 1.648 15 residues pruned to eliminate duplicates Z: 7 17.756 2.149 0.780 0.829 0.833 0.667 CA 1.710 7 residues pruned to eliminate duplicates Z: 14 16.130 1.829 0.890 0.659 0.769 0.462 CA 1.451 14 residues pruned to eliminate duplicates Z: 41 36.081 1.989 0.761 0.603 0.975 0.725 CB 1.515 37 residues pruned to eliminate duplicates Z: 14 18.883 2.088 0.889 0.387 1.000 0.538 CA 1.497 13 residues pruned to eliminate duplicates Z: 15 15.951 2.003 0.694 0.394 0.929 0.643 CA 1.513 15 residues pruned to eliminate duplicates Z: 11 22.842 2.108 1.062 0.658 0.900 0.600 CA 1.594 11 residues pruned to eliminate duplicates Z: 8 10.625 1.750 0.564 0.666 0.857 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 15 13.730 1.994 0.594 0.403 0.857 0.500 CA 1.490 15 residues pruned to eliminate duplicates Z: 40 30.403 1.879 0.704 0.612 0.846 0.590 CA 1.616 40 residues pruned to eliminate duplicates Z: 25 62.065 2.302 1.168 0.951 1.000 0.583 CB 1.750 28 residues pruned to eliminate duplicates Z: 13 16.851 2.135 0.906 0.358 0.917 0.667 CA 1.521 13 residues pruned to eliminate duplicates Z: 49 41.666 2.047 0.870 0.602 0.917 0.750 CB 1.555 50 residues pruned to eliminate duplicates Z: 8 6.458 1.703 0.597 0.374 1.000 0.857 CB 1.027 Z: 12 17.983 2.036 0.321 0.895 0.909 0.818 CA 1.590 12 residues pruned to eliminate duplicates Z: 44 40.788 2.143 0.757 0.647 0.930 0.419 CB 1.549 37 residues pruned to eliminate duplicates Z: 28 39.013 2.119 0.770 0.882 0.963 0.593 CA 1.505 28 residues pruned to eliminate duplicates Z: 18 23.037 1.811 0.658 0.843 1.000 0.529 CB 1.386 18 residues pruned to eliminate duplicates Z: 17 24.132 1.898 0.716 0.884 0.938 0.750 CB 1.427 17 residues pruned to eliminate duplicates Z: 11 9.426 1.660 0.685 0.475 0.800 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 25 51.951 2.257 1.121 0.960 0.958 0.583 CA 1.583 25 residues pruned to eliminate duplicates Z: 18 6.920 1.598 0.539 0.299 0.765 0.471 CB 1.117 18 residues pruned to eliminate duplicates Z: 7 12.037 2.135 0.725 0.867 0.667 0.667 CB 1.464 7 residues pruned to eliminate duplicates Z: 6 17.487 2.318 1.006 0.821 0.800 0.800 CB 1.592 6 residues pruned to eliminate duplicates Z: 6 6.210 1.764 0.619 0.662 0.800 0.600 CB 1.046 Z: 15 22.056 1.960 0.646 0.926 0.929 0.714 CB 1.380 15 residues pruned to eliminate duplicates Z: 26 47.298 2.270 0.851 0.951 0.960 0.800 CA 1.616 26 residues pruned to eliminate duplicates Z: 15 26.740 1.950 0.672 0.946 1.000 1.000 CB 1.516 15 residues pruned to eliminate duplicates Z: 14 12.011 1.769 0.617 0.567 0.846 0.385 CB 1.290 14 residues pruned to eliminate duplicates Z: 15 25.788 1.952 0.709 0.911 1.000 0.857 CA 1.465 15 residues pruned to eliminate duplicates Z: 11 10.811 1.959 0.538 0.533 0.800 0.600 CB 1.372 11 residues pruned to eliminate duplicates Z: 7 18.176 2.239 0.695 0.861 1.000 0.833 CB 1.437 7 residues pruned to eliminate duplicates Z: 16 24.023 1.951 0.669 0.907 1.000 0.867 CA 1.354 16 residues pruned to eliminate duplicates Z: 7 7.253 1.839 0.477 0.525 0.833 0.833 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 18.359 2.212 0.537 0.862 1.000 1.000 CA 1.618 7 residues pruned to eliminate duplicates Z: 41 31.246 2.005 0.757 0.574 0.900 0.600 CB 1.451 41 residues pruned to eliminate duplicates Z: 10 6.747 1.585 0.364 0.580 0.778 0.444 CB 1.239 8 residues pruned to eliminate duplicates Z: 10 16.826 2.093 0.623 0.602 1.000 0.667 CB 1.499 11 residues pruned to eliminate duplicates Z: 10 3.688 1.487 0.547 0.164 0.778 0.333 CB 1.035 Z: 13 7.341 1.696 0.757 0.304 0.750 0.333 CB 1.178 20 residues pruned to eliminate duplicates Z: 17 16.033 1.924 0.512 0.566 0.812 0.750 CB 1.589 17 residues pruned to eliminate duplicates Z: 10 5.981 1.732 0.503 0.448 0.667 0.556 CB 1.212 10 residues pruned to eliminate duplicates Z: 12 5.611 1.674 0.158 0.356 0.818 0.455 N 1.247 12 residues pruned to eliminate duplicates 7 1.786 1.472 0.418 0.385 0.500 0.500 N 0.789 ? Z: 7 6.453 1.820 0.580 0.409 1.000 0.500 CA 1.008 7 residues pruned to eliminate duplicates Z: 7 5.584 1.388 0.506 0.654 1.000 0.667 CA 0.945 10 residues pruned to eliminate duplicates Z: 13 15.620 1.919 0.984 0.603 0.833 0.667 CA 1.289 13 residues pruned to eliminate duplicates Z: 13 26.489 2.317 1.002 0.851 0.750 0.583 CB 1.628 13 residues pruned to eliminate duplicates Z: 10 14.668 2.019 0.706 0.651 0.889 0.889 CB 1.387 10 residues pruned to eliminate duplicates Z: 15 17.421 2.030 0.846 0.470 0.857 0.571 CA 1.494 15 residues pruned to eliminate duplicates Z: 26 51.694 2.286 1.032 0.886 1.000 0.880 CA 1.606 22 residues pruned to eliminate duplicates Z: 10 15.572 2.083 0.540 0.717 0.889 0.778 CB 1.496 10 residues pruned to eliminate duplicates Z: 14 25.864 1.951 0.737 0.925 1.000 0.769 CA 1.486 14 residues pruned to eliminate duplicates Z: 39 30.772 1.940 0.753 0.605 0.895 0.579 CB 1.484 39 residues pruned to eliminate duplicates Z: 15 11.312 1.915 0.523 0.299 0.857 0.500 CA 1.514 15 residues pruned to eliminate duplicates Z: 19 17.614 1.720 0.684 0.787 0.833 0.611 CB 1.337 19 residues pruned to eliminate duplicates Z: 7 6.557 1.919 0.479 0.597 0.667 0.500 N 1.290 7 residues pruned to eliminate duplicates Z: 10 11.837 1.962 0.385 0.547 0.889 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 10 4.532 1.683 0.418 0.350 0.667 0.556 CB 1.117 10 residues pruned to eliminate duplicates Z: 8 3.006 1.585 -0.021 0.585 0.857 0.714 CB 0.787 Z: 25 43.580 2.251 0.951 0.941 0.833 0.333 CB 1.686 25 residues pruned to eliminate duplicates Z: 13 13.668 2.018 0.619 0.432 0.833 0.583 CA 1.554 13 residues pruned to eliminate duplicates Z: 16 26.319 1.817 0.882 0.865 1.000 0.667 CB 1.456 16 residues pruned to eliminate duplicates Z: 26 45.097 2.202 0.977 0.927 0.960 0.640 CA 1.512 26 residues pruned to eliminate duplicates Z: 11 5.249 1.573 0.384 0.246 0.800 0.300 CB 1.278 Z: 25 58.919 2.273 1.246 0.943 0.958 0.458 CB 1.703 25 residues pruned to eliminate duplicates Z: 10 9.228 1.580 0.415 0.799 1.000 0.333 CB 1.059 10 residues pruned to eliminate duplicates Z: 12 13.926 1.939 0.651 0.577 0.909 0.545 CB 1.340 12 residues pruned to eliminate duplicates Z: 54 25.028 1.854 0.576 0.449 0.906 0.528 CB 1.369 51 residues pruned to eliminate duplicates Z: 6 6.671 2.401 -0.054 0.294 1.000 0.400 CA 1.654 6 residues pruned to eliminate duplicates Z: 6 5.037 1.195 0.985 0.710 0.800 0.600 C 0.982 Z: 24 14.074 1.610 0.741 0.421 0.913 0.696 CB 1.245 10 residues pruned to eliminate duplicates Z: 15 8.456 1.632 0.379 0.321 0.857 0.500 CA 1.427 11 residues pruned to eliminate duplicates Z: 8 6.939 1.608 0.460 0.682 1.000 1.000 CB 0.945 8 residues pruned to eliminate duplicates Z: 12 7.345 1.678 0.529 0.396 0.727 0.636 N 1.323 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 17.854 2.154 0.840 0.631 0.889 0.667 CB 1.494 10 residues pruned to eliminate duplicates Z: 11 16.157 1.993 0.770 0.651 0.900 0.600 CB 1.399 12 residues pruned to eliminate duplicates Z: 27 45.940 2.262 0.805 0.870 1.000 0.962 CA 1.610 27 residues pruned to eliminate duplicates Z: 43 42.480 2.163 0.698 0.658 0.952 0.738 CB 1.618 58 residues pruned to eliminate duplicates Z: 28 40.934 2.261 0.786 0.746 0.963 0.704 CA 1.626 28 residues pruned to eliminate duplicates Z: 42 38.632 2.141 0.608 0.669 0.951 0.634 CB 1.576 42 residues pruned to eliminate duplicates Z: 94 54.856 2.073 0.749 0.604 0.914 0.613 CB 1.555 101 residues pruned to eliminate duplicates Z: 26 44.976 2.209 0.930 0.912 0.960 0.760 CA 1.557 26 residues pruned to eliminate duplicates Z: 38 37.558 2.195 0.683 0.650 0.919 0.595 CB 1.583 38 residues pruned to eliminate duplicates Z: 52 30.275 2.003 0.591 0.529 0.902 0.529 CB 1.433 52 residues pruned to eliminate duplicates Z: 31 40.716 2.180 0.899 0.693 0.933 0.567 CB 1.612 31 residues pruned to eliminate duplicates Z: 33 41.123 2.186 0.808 0.738 0.906 0.531 CB 1.639 33 residues pruned to eliminate duplicates Z: 37 38.416 2.098 0.855 0.652 0.944 0.528 CB 1.512 37 residues pruned to eliminate duplicates Z: 36 35.806 2.142 0.748 0.683 0.914 0.486 CB 1.495 36 residues pruned to eliminate duplicates Z: 46 35.726 2.087 0.680 0.628 0.889 0.467 CB 1.515 46 residues pruned to eliminate duplicates Z: 46 40.638 2.114 0.723 0.629 0.956 0.556 CB 1.541 46 residues pruned to eliminate duplicates Z: 44 41.470 2.142 0.695 0.641 0.977 0.442 CB 1.563 44 residues pruned to eliminate duplicates Z: 46 35.591 2.083 0.580 0.620 0.933 0.511 CB 1.543 69 residues pruned to eliminate duplicates Z: 25 50.239 2.287 0.973 0.954 0.958 0.625 CA 1.632 25 residues pruned to eliminate duplicates Z: 33 44.389 2.149 0.906 0.765 0.938 0.344 CB 1.616 33 residues pruned to eliminate duplicates Z: 45 36.874 2.124 0.696 0.620 0.909 0.455 CB 1.515 45 residues pruned to eliminate duplicates Z: 45 40.260 2.127 0.720 0.637 0.932 0.545 CB 1.566 46 residues pruned to eliminate duplicates Z: 26 52.019 2.250 1.018 0.926 0.960 0.520 CB 1.674 26 residues pruned to eliminate duplicates Z: 43 44.328 2.143 0.882 0.653 0.952 0.476 CB 1.545 44 residues pruned to eliminate duplicates Z: 19 44.978 2.194 1.095 0.945 0.944 0.389 CA 1.691 19 residues pruned to eliminate duplicates Z: 32 44.414 2.192 0.957 0.760 0.903 0.419 CB 1.634 32 residues pruned to eliminate duplicates Z: 45 39.112 2.124 0.719 0.628 0.932 0.500 CB 1.537 45 residues pruned to eliminate duplicates Z: 45 41.088 2.121 0.709 0.637 0.955 0.523 CB 1.574 45 residues pruned to eliminate duplicates Z: 42 42.314 2.155 0.822 0.683 0.927 0.634 CB 1.535 42 residues pruned to eliminate duplicates Z: 67 35.771 2.006 0.606 0.518 0.879 0.530 CB 1.528 67 residues pruned to eliminate duplicates Z: 16 8.169 1.882 0.239 0.329 0.867 0.533 CB 1.260 16 residues pruned to eliminate duplicates Z: 20 7.347 1.778 0.224 0.269 0.789 0.368 CB 1.275 20 residues pruned to eliminate duplicates Z: 19 8.157 1.837 0.146 0.268 0.889 0.278 CB 1.338 19 residues pruned to eliminate duplicates Z: 48 40.519 2.068 0.788 0.613 0.936 0.404 CB 1.535 48 residues pruned to eliminate duplicates Z: 11 9.037 1.891 0.090 0.353 1.000 0.400 CA 1.624 11 residues pruned to eliminate duplicates Z: 12 10.366 1.879 0.247 0.464 0.909 0.455 CB 1.523 12 residues pruned to eliminate duplicates Z: 13 8.573 1.831 0.266 0.406 1.000 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 10 10.825 1.986 0.222 0.440 1.000 0.444 CA 1.581 10 residues pruned to eliminate duplicates Z: 42 35.181 2.123 0.798 0.594 0.902 0.415 CB 1.458 42 residues pruned to eliminate duplicates Z: 19 8.511 1.802 0.247 0.284 0.833 0.444 CB 1.366 19 residues pruned to eliminate duplicates Z: 13 8.766 1.818 0.143 0.446 1.000 0.500 CB 1.287 13 residues pruned to eliminate duplicates Z: 9 9.727 1.777 0.233 0.546 1.000 0.625 CB 1.499 9 residues pruned to eliminate duplicates Z: 11 12.726 1.928 0.363 0.516 1.000 0.500 CB 1.507 11 residues pruned to eliminate duplicates Z: 27 9.756 1.803 0.440 0.267 0.731 0.385 CB 1.314 27 residues pruned to eliminate duplicates Z: 23 15.649 1.903 0.491 0.437 0.864 0.500 CB 1.453 23 residues pruned to eliminate duplicates Z: 21 15.659 1.991 0.499 0.405 0.850 0.350 CB 1.524 21 residues pruned to eliminate duplicates Z: 19 19.627 2.018 0.630 0.462 0.889 0.500 CB 1.645 19 residues pruned to eliminate duplicates Z: 14 16.520 2.118 0.724 0.385 0.923 0.462 CA 1.535 14 residues pruned to eliminate duplicates Z: 14 19.167 2.135 0.836 0.440 0.923 0.615 CA 1.563 14 residues pruned to eliminate duplicates Z: 14 18.452 2.136 0.800 0.431 0.923 0.692 CA 1.549 14 residues pruned to eliminate duplicates Z: 14 19.075 2.097 0.789 0.407 1.000 0.615 CA 1.554 14 residues pruned to eliminate duplicates Z: 12 13.563 2.088 0.631 0.400 0.909 0.545 CB 1.468 12 residues pruned to eliminate duplicates Z: 49 48.385 2.094 0.982 0.622 0.938 0.625 CB 1.600 48 residues pruned to eliminate duplicates Z: 7 3.149 1.420 0.291 0.279 0.833 0.333 CB 1.080 7 residues pruned to eliminate duplicates Z: 13 20.659 2.154 0.872 0.466 1.000 0.667 CB 1.530 13 residues pruned to eliminate duplicates Z: 42 34.187 2.018 0.637 0.609 0.927 0.634 CB 1.573 42 residues pruned to eliminate duplicates Z: 42 31.194 2.016 0.718 0.559 0.878 0.683 CB 1.513 42 residues pruned to eliminate duplicates Z: 14 16.843 2.087 0.738 0.335 1.000 0.538 CB 1.543 14 residues pruned to eliminate duplicates Z: 40 32.754 1.984 0.681 0.564 0.974 0.718 CB 1.517 40 residues pruned to eliminate duplicates Z: 40 38.826 2.077 0.791 0.653 0.897 0.667 CB 1.616 34 residues pruned to eliminate duplicates Z: 16 25.139 1.997 0.600 0.846 1.000 0.867 CB 1.510 16 residues pruned to eliminate duplicates Z: 39 34.246 2.062 0.701 0.610 0.868 0.684 CB 1.643 39 residues pruned to eliminate duplicates Z: 39 36.665 2.065 0.723 0.630 0.921 0.632 CB 1.605 39 residues pruned to eliminate duplicates Z: 41 29.310 1.958 0.821 0.544 0.775 0.500 CB 1.606 41 residues pruned to eliminate duplicates Z: 34 37.875 2.107 0.840 0.682 0.909 0.727 CB 1.582 34 residues pruned to eliminate duplicates Z: 33 29.634 1.996 0.742 0.616 0.875 0.625 CB 1.543 33 residues pruned to eliminate duplicates Z: 24 32.230 2.080 0.907 0.729 0.870 0.652 CB 1.586 24 residues pruned to eliminate duplicates Z: 38 36.457 2.079 0.730 0.599 0.892 0.595 CB 1.699 38 residues pruned to eliminate duplicates Z: 34 37.954 2.121 0.924 0.673 0.879 0.576 CB 1.571 34 residues pruned to eliminate duplicates Z: 42 34.933 1.995 0.821 0.613 0.878 0.610 CB 1.537 42 residues pruned to eliminate duplicates Z: 36 39.090 2.127 0.921 0.626 0.857 0.600 CB 1.676 36 residues pruned to eliminate duplicates Z: 33 42.547 2.150 0.942 0.676 0.906 0.562 CB 1.690 33 residues pruned to eliminate duplicates Z: 23 31.014 2.040 0.915 0.702 0.909 0.318 CB 1.548 23 residues pruned to eliminate duplicates Z: 36 39.622 2.097 0.817 0.619 0.914 0.600 CB 1.718 36 residues pruned to eliminate duplicates Z: 38 36.827 2.085 0.790 0.613 0.892 0.595 CB 1.634 38 residues pruned to eliminate duplicates Z: 37 38.082 2.096 0.876 0.632 0.889 0.611 CB 1.604 37 residues pruned to eliminate duplicates Z: 36 41.069 2.084 0.926 0.662 0.886 0.771 CB 1.681 36 residues pruned to eliminate duplicates Z: 23 33.352 2.074 0.821 0.787 0.955 0.727 CB 1.533 23 residues pruned to eliminate duplicates Z: 38 37.854 2.037 0.969 0.593 0.919 0.568 CB 1.545 38 residues pruned to eliminate duplicates Z: 36 39.725 2.137 0.845 0.628 0.886 0.571 CB 1.705 36 residues pruned to eliminate duplicates Z: 39 38.113 2.054 0.770 0.609 0.974 0.605 CB 1.575 39 residues pruned to eliminate duplicates Z: 37 38.255 2.104 0.908 0.593 0.889 0.694 CB 1.634 37 residues pruned to eliminate duplicates Z: 39 38.403 2.071 0.859 0.625 0.895 0.658 CB 1.608 39 residues pruned to eliminate duplicates Z: 14 18.109 2.050 0.708 0.521 0.846 0.615 CA 1.659 14 residues pruned to eliminate duplicates Z: 16 13.433 1.944 0.722 0.460 0.800 0.600 CB 1.350 16 residues pruned to eliminate duplicates Z: 20 13.667 1.923 0.509 0.381 0.789 0.474 CB 1.554 20 residues pruned to eliminate duplicates Z: 17 16.684 1.900 0.581 0.514 0.875 0.625 CA 1.564 17 residues pruned to eliminate duplicates Z: 12 18.730 2.139 0.763 0.526 0.818 0.455 CB 1.784 12 residues pruned to eliminate duplicates Z: 39 31.209 1.970 0.713 0.597 0.895 0.632 CB 1.528 39 residues pruned to eliminate duplicates Z: 10 25.979 2.215 1.202 0.680 0.889 0.778 CA 1.693 10 residues pruned to eliminate duplicates Z: 35 33.001 2.047 0.780 0.609 0.912 0.618 CB 1.536 35 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 90 CC for partial structure against native data = 36.54 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.793 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 935 peaks > 0.5 sigma used to seed fragment search Space for about 154 unique residues taking solvent into account 165 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 40.396 2.322 0.788 0.907 0.905 0.857 CA 1.668 B: 27 45.153 2.167 0.902 0.931 0.923 0.808 CA 1.626 24 residues pruned to eliminate duplicates C: 22 49.306 2.348 0.941 0.935 0.952 0.810 CB 1.727 22 residues pruned to eliminate duplicates D: 25 43.520 2.265 0.695 0.918 1.000 0.958 CA 1.632 25 residues pruned to eliminate duplicates E: 24 45.252 2.263 0.739 0.954 1.000 0.913 CA 1.648 24 residues pruned to eliminate duplicates F: 26 45.632 2.261 0.731 0.938 1.000 0.680 CA 1.622 26 residues pruned to eliminate duplicates G: 13 13.802 2.071 0.457 0.458 0.833 0.750 CB 1.653 H: 23 48.667 2.328 0.917 0.946 0.955 0.727 CA 1.685 23 residues pruned to eliminate duplicates I: 25 41.973 2.270 0.757 0.944 0.917 0.833 CA 1.623 25 residues pruned to eliminate duplicates J: 25 50.276 2.302 0.857 0.946 0.958 0.833 CA 1.733 25 residues pruned to eliminate duplicates K: 23 49.199 2.326 0.910 0.949 0.955 0.591 CB 1.707 23 residues pruned to eliminate duplicates L: 25 51.568 2.296 1.002 0.952 0.958 0.792 CA 1.646 26 residues pruned to eliminate duplicates M: 24 53.342 2.302 0.906 0.950 1.000 1.000 CA 1.749 24 residues pruned to eliminate duplicates N: 26 45.617 2.165 0.910 0.939 0.960 0.800 CA 1.597 26 residues pruned to eliminate duplicates O: 23 51.928 2.346 0.986 0.946 1.000 0.727 CA 1.643 23 residues pruned to eliminate duplicates P: 27 38.829 2.121 0.702 0.888 1.000 0.885 CA 1.520 26 residues pruned to eliminate duplicates Q: 23 51.255 2.296 1.111 0.942 0.955 0.864 CA 1.637 23 residues pruned to eliminate duplicates R: 13 20.185 1.974 0.446 0.888 1.000 0.833 CB 1.471 S: 14 23.268 1.990 0.566 0.925 1.000 0.846 CB 1.453 13 residues pruned to eliminate duplicates T: 18 45.684 2.308 1.084 0.865 0.941 0.647 CA 1.794 18 residues pruned to eliminate duplicates U: 25 46.561 2.217 0.935 0.950 0.958 0.792 CA 1.594 25 residues pruned to eliminate duplicates V: 7 13.195 1.916 0.962 0.651 0.833 0.500 CA 1.494 W: 25 44.410 2.222 0.895 0.909 0.958 0.667 CA 1.595 25 residues pruned to eliminate duplicates X: 6 17.085 2.272 0.783 0.845 0.800 0.800 CB 1.752 6 residues pruned to eliminate duplicates Y: 34 35.292 2.114 0.730 0.644 0.939 0.727 CB 1.563 32 residues pruned to eliminate duplicates Z: 24 54.733 2.286 1.123 0.941 0.957 0.696 CA 1.707 25 residues pruned to eliminate duplicates Z: 16 22.540 1.834 0.834 0.817 1.000 0.667 CA 1.314 16 residues pruned to eliminate duplicates Z: 25 42.048 2.239 0.667 0.907 1.000 0.708 CA 1.634 25 residues pruned to eliminate duplicates Z: 23 37.057 2.289 0.702 0.943 0.864 0.682 CA 1.628 23 residues pruned to eliminate duplicates Z: 27 44.810 2.084 0.908 0.902 1.000 0.731 CA 1.576 26 residues pruned to eliminate duplicates Z: 8 6.801 1.715 0.528 0.598 0.714 0.714 N 1.251 Z: 14 16.063 2.051 0.763 0.416 0.923 0.462 CA 1.457 Z: 48 37.613 2.095 0.720 0.597 0.872 0.660 CB 1.591 50 residues pruned to eliminate duplicates Z: 16 26.514 1.938 0.730 0.903 1.000 0.867 CB 1.455 16 residues pruned to eliminate duplicates Z: 25 40.685 2.255 0.650 0.935 0.958 0.792 CA 1.622 25 residues pruned to eliminate duplicates Z: 44 34.487 2.060 0.728 0.627 0.884 0.535 CB 1.484 44 residues pruned to eliminate duplicates Z: 6 13.119 1.910 1.334 0.565 0.800 0.600 CB 1.545 6 residues pruned to eliminate duplicates Z: 22 14.537 1.827 0.482 0.449 0.810 0.381 CB 1.525 22 residues pruned to eliminate duplicates Z: 15 11.046 1.938 0.670 0.289 0.786 0.357 CA 1.470 15 residues pruned to eliminate duplicates Z: 13 14.743 1.965 0.780 0.582 0.750 0.500 CA 1.500 13 residues pruned to eliminate duplicates Z: 9 5.407 1.988 0.246 0.480 0.625 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 10 17.598 2.135 0.830 0.644 0.889 0.667 CB 1.477 Z: 41 39.700 2.163 0.632 0.699 0.925 0.750 CB 1.603 33 residues pruned to eliminate duplicates Z: 55 32.317 1.984 0.780 0.552 0.870 0.500 CB 1.360 55 residues pruned to eliminate duplicates Z: 46 34.538 2.084 0.825 0.519 0.867 0.600 CB 1.534 46 residues pruned to eliminate duplicates Z: 11 3.607 1.658 0.501 0.157 0.600 0.300 N 1.163 12 residues pruned to eliminate duplicates Z: 7 14.027 2.044 0.481 0.845 0.833 0.667 CA 1.687 7 residues pruned to eliminate duplicates Z: 17 19.161 1.846 0.506 0.880 0.938 0.750 CB 1.331 17 residues pruned to eliminate duplicates Z: 12 10.486 1.858 0.398 0.503 0.909 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 15 15.083 2.003 0.822 0.349 0.857 0.571 CA 1.517 15 residues pruned to eliminate duplicates Z: 16 21.088 1.891 0.493 0.898 1.000 0.733 CA 1.379 16 residues pruned to eliminate duplicates Z: 14 16.998 2.116 0.912 0.434 0.846 0.615 CA 1.474 14 residues pruned to eliminate duplicates Z: 23 55.436 2.309 1.111 0.960 1.000 0.864 CA 1.661 24 residues pruned to eliminate duplicates Z: 47 33.995 2.051 0.776 0.514 0.891 0.630 CB 1.523 47 residues pruned to eliminate duplicates Z: 14 23.309 1.982 0.631 0.922 0.923 0.846 CB 1.524 14 residues pruned to eliminate duplicates Z: 26 55.422 2.272 1.004 0.949 1.000 0.560 CA 1.681 26 residues pruned to eliminate duplicates Z: 22 26.926 1.976 0.966 0.610 0.905 0.524 CA 1.507 22 residues pruned to eliminate duplicates Z: 23 52.824 2.339 1.042 0.951 0.955 0.500 CA 1.703 23 residues pruned to eliminate duplicates Z: 6 10.107 1.860 0.663 0.711 1.000 0.600 CB 1.206 Z: 13 13.150 2.090 0.606 0.351 0.917 0.667 CA 1.449 13 residues pruned to eliminate duplicates Z: 18 13.730 1.844 0.690 0.316 0.882 0.588 CA 1.484 18 residues pruned to eliminate duplicates Z: 7 13.636 1.816 0.815 0.770 1.000 0.833 CA 1.329 7 residues pruned to eliminate duplicates Z: 12 12.438 1.868 0.671 0.513 1.000 0.636 CB 1.185 10 residues pruned to eliminate duplicates Z: 11 15.116 1.982 0.776 0.601 0.900 0.600 CB 1.370 12 residues pruned to eliminate duplicates Z: 7 18.273 2.237 0.858 0.834 0.833 0.667 CB 1.615 7 residues pruned to eliminate duplicates Z: 15 19.376 1.922 0.396 0.854 1.000 0.786 CB 1.426 15 residues pruned to eliminate duplicates Z: 12 8.634 1.803 0.223 0.375 0.909 0.455 CB 1.484 12 residues pruned to eliminate duplicates Z: 17 16.735 1.852 0.178 0.908 1.000 0.875 CB 1.362 17 residues pruned to eliminate duplicates Z: 6 7.109 1.848 0.406 0.634 0.800 0.600 CB 1.348 6 residues pruned to eliminate duplicates Z: 13 19.306 1.929 0.409 0.926 1.000 0.917 CB 1.438 13 residues pruned to eliminate duplicates Z: 14 13.346 1.814 0.615 0.498 0.923 0.385 CB 1.372 14 residues pruned to eliminate duplicates Z: 12 6.839 1.679 0.481 0.501 0.727 0.455 CB 1.140 12 residues pruned to eliminate duplicates Z: 15 12.542 1.980 0.473 0.397 0.929 0.571 CA 1.380 15 residues pruned to eliminate duplicates Z: 8 6.675 1.742 0.469 0.463 0.714 0.571 CA 1.433 Z: 24 58.241 2.304 1.198 0.951 0.957 0.609 CB 1.728 24 residues pruned to eliminate duplicates Z: 15 20.045 1.945 0.534 0.872 0.857 0.857 CB 1.527 15 residues pruned to eliminate duplicates Z: 6 5.478 1.653 0.657 0.659 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 28 32.764 2.049 0.796 0.673 1.000 0.778 CB 1.460 28 residues pruned to eliminate duplicates Z: 6 4.490 1.538 0.238 0.644 1.000 0.800 CB 0.923 Z: 27 44.663 2.157 0.956 0.889 0.923 0.577 CA 1.619 27 residues pruned to eliminate duplicates Z: 11 4.633 1.704 0.535 0.205 0.900 0.400 CB 0.883 11 residues pruned to eliminate duplicates Z: 17 22.515 1.839 0.685 0.853 0.938 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 24 36.363 2.160 0.759 0.878 0.913 0.739 CB 1.585 24 residues pruned to eliminate duplicates Z: 16 21.680 1.925 0.678 0.841 0.933 0.733 CB 1.385 16 residues pruned to eliminate duplicates Z: 11 7.998 1.670 0.547 0.474 0.800 0.500 N 1.257 11 residues pruned to eliminate duplicates Z: 6 5.509 1.378 0.567 0.636 1.000 0.800 CA 1.005 Z: 10 17.927 2.072 0.662 0.666 1.000 0.778 CA 1.488 11 residues pruned to eliminate duplicates Z: 35 38.094 2.080 0.852 0.669 0.941 0.794 CB 1.541 34 residues pruned to eliminate duplicates Z: 11 8.200 1.680 0.707 0.581 0.700 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 7 9.300 1.839 0.978 0.629 0.833 0.667 CB 1.110 Z: 6 5.200 1.647 0.240 0.494 1.000 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 8 3.393 1.555 -0.077 0.544 0.714 0.571 C 1.198 Z: 12 4.791 1.693 0.487 0.384 0.727 0.545 CB 0.893 15 residues pruned to eliminate duplicates Z: 7 15.646 2.147 0.604 0.838 1.000 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 6 5.111 1.732 0.708 0.629 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 7 11.013 2.037 0.797 0.785 0.667 0.500 CB 1.435 7 residues pruned to eliminate duplicates Z: 27 49.225 2.158 1.007 0.931 0.923 0.346 CB 1.688 27 residues pruned to eliminate duplicates Z: 9 4.264 1.678 0.282 0.409 0.750 0.750 N 1.029 Z: 17 12.378 1.835 0.661 0.462 0.688 0.562 CB 1.534 17 residues pruned to eliminate duplicates Z: 37 31.293 2.015 0.775 0.603 0.861 0.611 CB 1.535 37 residues pruned to eliminate duplicates Z: 17 17.749 1.787 0.509 0.853 0.938 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 12 7.411 1.723 0.503 0.363 0.818 0.545 CB 1.222 12 residues pruned to eliminate duplicates Z: 11 20.116 2.390 0.386 0.701 1.000 0.800 CA 1.599 8 residues pruned to eliminate duplicates Z: 43 37.805 2.128 0.544 0.674 0.952 0.690 CB 1.588 43 residues pruned to eliminate duplicates Z: 11 14.901 1.915 0.508 0.650 1.000 0.700 CB 1.419 11 residues pruned to eliminate duplicates Z: 7 3.496 1.549 0.013 0.635 0.833 0.500 CB 0.962 6 1.915 1.225 0.384 0.659 1.000 0.600 CB 0.436 ? Z: 10 5.248 1.709 0.405 0.229 0.778 0.333 CB 1.285 10 residues pruned to eliminate duplicates Z: 10 17.603 2.009 0.684 0.657 1.000 0.778 CB 1.499 10 residues pruned to eliminate duplicates Z: 8 9.312 1.781 0.362 0.609 0.857 0.429 N 1.526 8 residues pruned to eliminate duplicates Z: 19 49.884 2.198 1.448 0.909 0.944 0.556 CA 1.642 19 residues pruned to eliminate duplicates Z: 48 38.275 2.061 0.774 0.599 0.894 0.617 CB 1.555 53 residues pruned to eliminate duplicates Z: 9 2.515 1.207 0.444 0.381 0.625 0.500 CA 0.927 Z: 20 34.866 2.374 0.694 0.731 0.947 0.632 CA 1.706 20 residues pruned to eliminate duplicates Z: 15 24.914 1.910 0.681 0.933 1.000 1.000 CA 1.447 15 residues pruned to eliminate duplicates Z: 46 33.855 2.009 0.897 0.554 0.867 0.667 CB 1.450 46 residues pruned to eliminate duplicates Z: 7 7.270 1.828 0.747 0.393 1.000 0.667 CA 1.041 7 residues pruned to eliminate duplicates Z: 18 46.306 2.321 1.262 0.921 0.882 0.412 CB 1.706 18 residues pruned to eliminate duplicates Z: 10 4.883 1.563 0.095 0.427 0.889 0.667 N 1.154 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.110 1.752 0.576 0.553 0.600 0.600 CB 1.054 6 residues pruned to eliminate duplicates Z: 6 3.078 1.689 0.371 0.579 0.600 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 7 5.235 1.833 0.322 0.466 0.667 0.667 N 1.370 7 residues pruned to eliminate duplicates Z: 6 7.728 1.836 0.922 0.685 0.800 0.600 CB 1.033 6 residues pruned to eliminate duplicates Z: 11 17.259 2.051 0.888 0.572 0.900 0.600 CB 1.461 11 residues pruned to eliminate duplicates Z: 11 18.566 2.049 0.752 0.592 1.000 0.700 CB 1.498 10 residues pruned to eliminate duplicates Z: 6 4.327 1.647 0.573 0.387 1.000 0.800 CA 0.842 5 residues pruned to eliminate duplicates Z: 26 46.325 2.312 0.834 0.895 0.920 0.840 CA 1.702 26 residues pruned to eliminate duplicates Z: 45 40.440 2.117 0.664 0.660 0.932 0.682 CB 1.601 45 residues pruned to eliminate duplicates Z: 27 42.769 2.275 0.840 0.756 0.962 0.692 CA 1.659 27 residues pruned to eliminate duplicates Z: 53 34.365 2.103 0.588 0.563 0.885 0.577 CB 1.517 53 residues pruned to eliminate duplicates Z: 43 38.245 2.138 0.650 0.652 0.929 0.595 CB 1.564 43 residues pruned to eliminate duplicates Z: 46 37.398 2.108 0.663 0.625 0.911 0.533 CB 1.550 46 residues pruned to eliminate duplicates Z: 31 37.495 2.169 0.781 0.692 0.933 0.700 CA 1.592 31 residues pruned to eliminate duplicates Z: 27 44.235 2.278 0.875 0.769 0.962 0.577 CA 1.664 27 residues pruned to eliminate duplicates Z: 30 49.566 2.237 0.909 0.835 0.966 0.793 CB 1.672 30 residues pruned to eliminate duplicates Z: 46 36.214 2.094 0.710 0.599 0.889 0.511 CB 1.543 46 residues pruned to eliminate duplicates Z: 33 41.118 2.159 0.813 0.732 0.906 0.531 CB 1.663 33 residues pruned to eliminate duplicates Z: 31 49.932 2.233 0.958 0.801 0.967 0.467 CB 1.658 31 residues pruned to eliminate duplicates Z: 46 37.041 2.048 0.682 0.605 0.956 0.467 CB 1.518 46 residues pruned to eliminate duplicates Z: 44 40.844 2.129 0.764 0.653 0.930 0.512 CB 1.547 44 residues pruned to eliminate duplicates Z: 43 35.287 2.079 0.768 0.581 0.929 0.381 CB 1.476 43 residues pruned to eliminate duplicates Z: 33 38.498 2.114 0.826 0.744 0.906 0.625 CB 1.564 33 residues pruned to eliminate duplicates Z: 43 38.173 2.129 0.653 0.638 0.952 0.429 CB 1.544 43 residues pruned to eliminate duplicates Z: 42 40.991 2.130 0.827 0.649 0.927 0.488 CB 1.545 42 residues pruned to eliminate duplicates Z: 42 34.467 2.112 0.693 0.587 0.902 0.439 CB 1.534 42 residues pruned to eliminate duplicates Z: 32 45.717 2.195 0.835 0.762 0.968 0.452 CB 1.669 32 residues pruned to eliminate duplicates Z: 29 52.470 2.270 0.912 0.846 1.000 0.536 CB 1.696 29 residues pruned to eliminate duplicates Z: 34 44.541 2.147 0.900 0.736 0.970 0.485 CB 1.585 34 residues pruned to eliminate duplicates Z: 45 38.205 2.119 0.789 0.611 0.909 0.409 CB 1.504 45 residues pruned to eliminate duplicates Z: 46 36.093 2.079 0.663 0.607 0.933 0.356 CB 1.506 46 residues pruned to eliminate duplicates Z: 48 34.313 2.038 0.750 0.589 0.872 0.426 CB 1.476 48 residues pruned to eliminate duplicates Z: 35 43.050 2.150 0.820 0.730 0.941 0.500 CB 1.630 35 residues pruned to eliminate duplicates Z: 18 7.822 1.684 0.427 0.263 0.824 0.353 CB 1.256 18 residues pruned to eliminate duplicates Z: 24 11.576 1.850 0.531 0.277 0.826 0.304 CB 1.328 24 residues pruned to eliminate duplicates Z: 10 6.999 1.985 0.128 0.392 0.889 0.333 CB 1.314 10 residues pruned to eliminate duplicates Z: 12 6.731 1.914 0.141 0.273 0.909 0.273 CB 1.322 12 residues pruned to eliminate duplicates Z: 11 9.428 1.894 0.228 0.397 1.000 0.200 CB 1.429 11 residues pruned to eliminate duplicates Z: 16 8.044 1.836 0.242 0.305 0.867 0.400 CB 1.306 16 residues pruned to eliminate duplicates Z: 17 6.775 1.681 0.258 0.287 0.875 0.250 CB 1.164 17 residues pruned to eliminate duplicates Z: 10 9.941 1.990 0.085 0.424 1.000 0.556 CA 1.661 10 residues pruned to eliminate duplicates Z: 12 7.907 1.869 0.094 0.317 0.909 0.273 CA 1.568 12 residues pruned to eliminate duplicates Z: 10 10.359 1.972 0.298 0.350 1.000 0.444 CA 1.588 10 residues pruned to eliminate duplicates Z: 48 36.489 2.029 0.857 0.566 0.915 0.319 CB 1.449 48 residues pruned to eliminate duplicates Z: 11 10.300 1.893 0.279 0.349 1.000 0.300 CA 1.584 11 residues pruned to eliminate duplicates Z: 13 8.345 1.818 0.295 0.271 0.917 0.250 CB 1.448 13 residues pruned to eliminate duplicates Z: 61 38.200 2.031 0.689 0.538 0.900 0.567 CB 1.539 61 residues pruned to eliminate duplicates Z: 7 5.152 1.611 0.611 0.323 0.833 0.333 CA 1.181 7 residues pruned to eliminate duplicates Z: 13 11.468 2.062 0.488 0.359 0.833 0.333 CA 1.507 13 residues pruned to eliminate duplicates Z: 13 16.014 2.203 0.680 0.374 0.917 0.583 CA 1.559 13 residues pruned to eliminate duplicates Z: 39 33.274 2.001 0.774 0.594 0.947 0.632 CB 1.468 39 residues pruned to eliminate duplicates Z: 50 42.796 2.053 0.830 0.610 0.939 0.673 CB 1.562 50 residues pruned to eliminate duplicates Z: 6 7.193 1.720 1.279 0.300 0.800 0.600 CA 1.282 6 residues pruned to eliminate duplicates Z: 12 15.827 2.217 0.671 0.439 0.818 0.545 CA 1.677 12 residues pruned to eliminate duplicates Z: 15 16.373 2.045 0.756 0.383 0.929 0.643 CA 1.487 15 residues pruned to eliminate duplicates Z: 15 15.316 2.041 0.707 0.364 0.929 0.643 CA 1.464 15 residues pruned to eliminate duplicates Z: 41 25.291 1.902 0.690 0.532 0.850 0.575 CB 1.417 41 residues pruned to eliminate duplicates Z: 38 35.008 2.041 0.881 0.609 0.892 0.676 CB 1.516 38 residues pruned to eliminate duplicates Z: 38 38.056 2.071 0.777 0.629 0.946 0.595 CB 1.591 42 residues pruned to eliminate duplicates Z: 18 21.203 1.924 0.573 0.783 0.941 0.529 CB 1.406 18 residues pruned to eliminate duplicates Z: 16 21.579 1.980 0.580 0.807 0.933 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 33 42.556 2.138 0.912 0.681 0.938 0.688 CB 1.662 33 residues pruned to eliminate duplicates Z: 25 35.276 2.035 1.049 0.703 0.917 0.708 CB 1.565 25 residues pruned to eliminate duplicates Z: 24 16.967 1.802 0.633 0.609 0.783 0.522 CB 1.385 24 residues pruned to eliminate duplicates Z: 34 41.849 2.114 0.963 0.673 0.909 0.667 CB 1.647 39 residues pruned to eliminate duplicates Z: 15 23.421 1.960 0.943 0.818 0.929 0.500 CA 1.343 15 residues pruned to eliminate duplicates Z: 35 40.221 2.126 0.861 0.634 0.912 0.647 CB 1.687 35 residues pruned to eliminate duplicates Z: 40 32.895 2.027 0.753 0.615 0.846 0.692 CB 1.572 35 residues pruned to eliminate duplicates Z: 15 26.087 1.968 0.789 0.860 1.000 0.786 CA 1.456 15 residues pruned to eliminate duplicates Z: 20 18.325 1.880 0.684 0.730 0.842 0.684 CB 1.282 20 residues pruned to eliminate duplicates Z: 39 36.192 2.071 0.823 0.608 0.895 0.579 CB 1.569 39 residues pruned to eliminate duplicates Z: 42 31.922 2.012 0.782 0.600 0.829 0.561 CB 1.525 42 residues pruned to eliminate duplicates Z: 42 31.797 2.070 0.756 0.530 0.829 0.537 CB 1.599 42 residues pruned to eliminate duplicates Z: 42 32.689 2.005 0.842 0.532 0.878 0.561 CB 1.525 42 residues pruned to eliminate duplicates Z: 35 35.991 2.079 0.854 0.633 0.882 0.559 CB 1.603 35 residues pruned to eliminate duplicates Z: 37 36.429 2.100 0.717 0.607 0.917 0.639 CB 1.659 37 residues pruned to eliminate duplicates Z: 38 36.090 2.088 0.723 0.604 0.892 0.595 CB 1.675 38 residues pruned to eliminate duplicates Z: 39 31.802 2.044 0.671 0.603 0.868 0.711 CB 1.577 39 residues pruned to eliminate duplicates Z: 35 37.843 2.093 0.786 0.652 0.912 0.706 CB 1.653 35 residues pruned to eliminate duplicates Z: 40 34.528 2.057 0.721 0.596 0.923 0.615 CB 1.544 40 residues pruned to eliminate duplicates Z: 37 33.695 2.087 0.829 0.593 0.861 0.611 CB 1.563 37 residues pruned to eliminate duplicates Z: 36 37.561 2.111 0.819 0.627 0.943 0.600 CB 1.557 36 residues pruned to eliminate duplicates Z: 18 16.533 1.931 0.500 0.485 0.882 0.529 CB 1.593 18 residues pruned to eliminate duplicates Z: 14 17.267 2.045 0.717 0.527 0.769 0.462 CA 1.726 14 residues pruned to eliminate duplicates Z: 15 15.019 1.906 0.625 0.502 0.857 0.643 CB 1.509 15 residues pruned to eliminate duplicates Z: 39 32.805 2.042 0.716 0.564 0.895 0.605 CB 1.595 39 residues pruned to eliminate duplicates Z: 16 13.868 1.852 0.723 0.456 0.733 0.667 CB 1.600 16 residues pruned to eliminate duplicates Z: 11 3.789 1.618 0.438 0.193 0.600 0.400 CA 1.237 11 residues pruned to eliminate duplicates Z: 15 19.296 2.049 0.650 0.564 0.857 0.643 CA 1.673 15 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 5 B: 12 C: 89 CC for partial structure against native data = 36.83 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.432, Connect. = 0.736 for dens.mod. cycle 1 = 0.301, Contrast = 0.493, Connect. = 0.756 for dens.mod. cycle 2 = 0.301, Contrast = 0.597, Connect. = 0.797 for dens.mod. cycle 3 = 0.301, Contrast = 0.583, Connect. = 0.791 for dens.mod. cycle 4 = 0.301, Contrast = 0.596, Connect. = 0.794 for dens.mod. cycle 5 = 0.301, Contrast = 0.589, Connect. = 0.791 for dens.mod. cycle 6 = 0.301, Contrast = 0.595, Connect. = 0.793 for dens.mod. cycle 7 = 0.301, Contrast = 0.590, Connect. = 0.791 for dens.mod. cycle 8 = 0.301, Contrast = 0.597, Connect. = 0.792 for dens.mod. cycle 9 = 0.301, Contrast = 0.593, Connect. = 0.791 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.18 - 3.30 - 2.87 - 2.61 - 2.41 - 2.27 - 2.15 - 2.06 - 1.97 - 1.91 0.705 0.658 0.674 0.669 0.675 0.625 0.626 0.624 0.521 0.387 0.840 0.809 0.852 0.837 0.850 0.847 0.847 0.803 0.723 0.565 N 1149 1145 1148 1123 1193 1118 1185 1076 1283 993 Estimated mean FOM = 0.618 Pseudo-free CC = 61.31 % Best trace (cycle 1 with CC 39.37%) was saved as ./2pn2-1.9-parrot-hancs/2pn2-1.9-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.5 - FFTs and peak-searches 5.1 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 341.6 - Tripeptide search 1515.8 - Chain tracing 0.0 - NCS analysis 2.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:29:39 Total time: 1866.52 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 31.25 Used memory is bytes: 6260184