++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 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: ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.ins Phases from ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.phi Native data from ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.hkl Listing output to ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.lst Phases output to ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.phs Poly-Ala trace output to ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 62 2 2 Allowed origin shift code: 10 16128 Reflections read from file ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.phi 16128 Reflections read from file ./2od5-1.8-parrot-hancs/2od5-1.8-parrot-hancs.hkl 16128 Unique data, highest resolution = 1.791 Angstroms Anisotropic scaling: intensities multiplied by 0.000213h^2 +0.000213k^2 -0.000052l^2 +0.000000kl +0.000000hl +0.000213hk 8 Reflections with d > 1.991 and 0 in range 1.991 > d > 1.791 added Density sharpening factor set to 1.06 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.748 = 0.300, Contrast = 0.299, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.789, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.953, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 1.045, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 1.101, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 1.133, Connect. = 0.826 for dens.mod. cycle 7 = 0.300, Contrast = 1.153, Connect. = 0.830 for dens.mod. cycle 8 = 0.300, Contrast = 1.165, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 1.173, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 549 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 115 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 45.171 2.368 1.216 0.670 0.950 0.700 CB 1.732 B: 13 46.537 2.471 1.438 0.849 0.917 0.750 CA 1.803 C: 14 22.302 1.941 0.817 0.738 1.000 0.769 CA 1.417 14 residues pruned to eliminate duplicates D: 75 87.382 2.471 1.241 0.666 0.932 0.730 CB 1.687 23 residues pruned to eliminate duplicates E: 13 39.794 2.445 1.008 0.874 1.000 0.833 CB 1.702 13 residues pruned to eliminate duplicates F: 19 33.845 2.129 1.095 0.865 0.889 0.667 CB 1.474 19 residues pruned to eliminate duplicates G: 12 50.332 2.498 1.418 0.924 1.000 0.636 CB 1.765 12 residues pruned to eliminate duplicates H: 17 41.593 2.186 1.431 0.937 0.938 0.812 CB 1.452 17 residues pruned to eliminate duplicates I: 12 53.014 2.637 1.059 0.922 1.000 1.000 CB 2.070 12 residues pruned to eliminate duplicates J: 52 70.957 2.453 1.370 0.593 0.961 0.784 CB 1.627 52 residues pruned to eliminate duplicates K: 18 40.912 2.182 1.158 0.907 1.000 0.647 CB 1.498 18 residues pruned to eliminate duplicates L: 8 23.129 2.197 1.149 0.875 1.000 0.714 CA 1.347 8 residues pruned to eliminate duplicates M: 57 85.213 2.488 1.395 0.686 0.929 0.714 CB 1.736 57 residues pruned to eliminate duplicates N: 19 45.018 2.110 1.310 0.915 1.000 0.667 CB 1.539 19 residues pruned to eliminate duplicates O: 21 46.001 2.350 1.282 0.661 1.000 0.800 CB 1.651 21 residues pruned to eliminate duplicates P: 13 50.490 2.423 1.411 0.898 1.000 0.917 CA 1.784 13 residues pruned to eliminate duplicates Q: 13 37.896 2.421 1.053 0.911 1.000 0.833 CB 1.560 13 residues pruned to eliminate duplicates R: 21 45.440 2.293 1.502 0.682 0.950 0.700 CB 1.578 21 residues pruned to eliminate duplicates S: 11 60.577 2.716 1.337 0.908 1.000 0.900 CB 2.144 11 residues pruned to eliminate duplicates T: 13 48.819 2.425 1.258 0.885 1.000 0.750 CB 1.858 13 residues pruned to eliminate duplicates U: 18 36.301 2.155 1.142 0.905 0.941 0.706 CB 1.442 18 residues pruned to eliminate duplicates V: 12 49.780 2.634 1.436 0.926 0.909 0.727 CB 1.804 12 residues pruned to eliminate duplicates W: 60 84.185 2.413 1.378 0.674 0.949 0.661 CB 1.713 60 residues pruned to eliminate duplicates X: 11 28.920 2.115 1.377 0.820 0.900 0.800 CB 1.532 11 residues pruned to eliminate duplicates Y: 13 43.303 2.393 1.391 0.857 1.000 0.833 CB 1.610 13 residues pruned to eliminate duplicates Z: 20 47.363 2.413 1.200 0.693 1.000 0.789 CB 1.715 20 residues pruned to eliminate duplicates Z: 13 35.157 2.388 1.007 0.918 1.000 0.833 CB 1.494 13 residues pruned to eliminate duplicates Z: 50 48.008 2.309 1.057 0.559 0.918 0.571 CB 1.485 50 residues pruned to eliminate duplicates Z: 19 32.828 2.126 0.867 0.921 0.944 0.778 CB 1.453 19 residues pruned to eliminate duplicates Z: 65 94.647 2.482 1.356 0.697 0.984 0.797 CB 1.716 65 residues pruned to eliminate duplicates Z: 18 35.476 2.103 1.151 0.887 1.000 0.765 CB 1.371 18 residues pruned to eliminate duplicates Z: 53 56.466 2.409 1.161 0.538 0.885 0.577 CB 1.638 53 residues pruned to eliminate duplicates Z: 82 94.738 2.433 1.308 0.645 0.938 0.765 CB 1.745 82 residues pruned to eliminate duplicates Z: 25 41.090 2.375 1.175 0.594 0.833 0.625 CB 1.780 25 residues pruned to eliminate duplicates Z: 18 37.426 2.166 1.123 0.896 1.000 0.765 CB 1.414 18 residues pruned to eliminate duplicates Z: 19 37.878 2.135 1.042 0.923 1.000 0.833 CB 1.439 19 residues pruned to eliminate duplicates Z: 13 51.135 2.482 1.535 0.913 0.917 0.667 CB 1.810 13 residues pruned to eliminate duplicates Z: 18 34.108 2.169 0.953 0.898 1.000 0.765 CB 1.397 18 residues pruned to eliminate duplicates Z: 12 40.126 2.582 0.824 0.909 1.000 0.909 CA 1.824 12 residues pruned to eliminate duplicates Z: 14 30.157 2.111 1.099 0.646 1.000 0.615 CA 1.647 14 residues pruned to eliminate duplicates Z: 12 39.631 2.552 0.854 0.869 1.000 0.818 CA 1.845 12 residues pruned to eliminate duplicates Z: 84 85.264 2.406 1.170 0.630 0.940 0.627 CB 1.688 84 residues pruned to eliminate duplicates Z: 13 15.732 1.857 1.190 0.599 1.000 0.333 N 1.016 Z: 86 100.118 2.458 1.356 0.657 0.953 0.706 CB 1.701 85 residues pruned to eliminate duplicates Z: 19 35.382 2.093 1.020 0.878 1.000 0.778 CB 1.431 19 residues pruned to eliminate duplicates Z: 50 88.986 2.488 1.408 0.737 0.980 0.776 CB 1.751 50 residues pruned to eliminate duplicates Z: 82 85.418 2.410 1.352 0.633 0.914 0.753 CB 1.618 83 residues pruned to eliminate duplicates Z: 20 45.486 2.366 1.138 0.713 1.000 0.895 CB 1.700 20 residues pruned to eliminate duplicates Z: 10 29.738 2.195 1.383 0.743 0.889 0.556 CB 1.715 13 residues pruned to eliminate duplicates Z: 13 34.112 2.284 0.895 0.864 1.000 0.750 CB 1.667 13 residues pruned to eliminate duplicates Z: 18 36.602 2.183 0.968 0.926 1.000 0.941 CB 1.450 18 residues pruned to eliminate duplicates Z: 39 71.912 2.574 1.226 0.636 0.974 0.763 CB 1.841 39 residues pruned to eliminate duplicates Z: 35 47.343 2.360 1.081 0.584 0.971 0.735 CB 1.571 35 residues pruned to eliminate duplicates Z: 26 43.816 2.323 0.869 0.722 1.000 0.880 CB 1.652 26 residues pruned to eliminate duplicates Z: 18 38.094 2.192 0.967 0.927 1.000 0.941 CB 1.501 18 residues pruned to eliminate duplicates Z: 19 32.996 2.082 0.915 0.906 1.000 0.611 CB 1.388 18 residues pruned to eliminate duplicates Z: 7 2.481 1.515 0.675 0.190 0.500 0.000 O 1.158 7 residues pruned to eliminate duplicates Z: 18 37.095 2.184 0.932 0.914 1.000 0.941 CB 1.509 19 residues pruned to eliminate duplicates Z: 29 51.711 2.466 1.090 0.642 1.000 0.750 CB 1.661 29 residues pruned to eliminate duplicates Z: 6 2.497 1.720 0.567 0.406 0.800 0.600 CB 0.572 Z: 10 9.420 2.033 1.458 0.502 0.889 0.667 CB 0.706 11 residues pruned to eliminate duplicates Z: 12 28.055 2.357 0.573 0.880 1.000 0.818 CA 1.653 12 residues pruned to eliminate duplicates Z: 51 49.926 2.258 1.003 0.583 0.940 0.660 CB 1.533 51 residues pruned to eliminate duplicates Z: 19 28.761 2.068 0.835 0.859 1.000 0.778 CB 1.314 18 residues pruned to eliminate duplicates Z: 10 23.904 2.051 1.272 0.821 0.889 0.667 CA 1.456 10 residues pruned to eliminate duplicates Z: 45 67.334 2.348 1.183 0.687 0.955 0.750 CB 1.747 45 residues pruned to eliminate duplicates Z: 26 41.992 2.260 0.917 0.730 1.000 0.880 CB 1.576 27 residues pruned to eliminate duplicates Z: 55 88.265 2.493 1.312 0.706 0.963 0.796 CB 1.795 55 residues pruned to eliminate duplicates Z: 15 37.306 2.361 1.463 0.618 0.929 0.643 CB 1.651 15 residues pruned to eliminate duplicates Z: 30 45.174 2.343 1.226 0.593 0.931 0.690 CB 1.581 30 residues pruned to eliminate duplicates Z: 24 41.538 2.315 1.003 0.715 0.957 0.783 CB 1.608 24 residues pruned to eliminate duplicates Z: 41 72.734 2.434 1.314 0.679 0.975 0.750 CB 1.776 41 residues pruned to eliminate duplicates Z: 72 77.913 2.497 1.242 0.583 0.915 0.648 CB 1.665 72 residues pruned to eliminate duplicates Z: 19 26.222 2.052 0.471 0.895 1.000 0.944 CB 1.467 19 residues pruned to eliminate duplicates Z: 45 61.149 2.462 1.387 0.573 0.932 0.636 CB 1.569 45 residues pruned to eliminate duplicates Z: 18 34.967 2.160 0.849 0.895 1.000 0.882 CB 1.522 18 residues pruned to eliminate duplicates Z: 28 35.689 2.160 1.071 0.610 0.852 0.667 CB 1.625 28 residues pruned to eliminate duplicates Z: 17 21.469 2.166 1.133 0.565 0.812 0.625 CB 1.343 17 residues pruned to eliminate duplicates 83 residues left after pruning, divided into chains as follows: A: 83 CC for partial structure against native data = 48.56 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.909, Connect. = 0.806 for dens.mod. cycle 2 = 0.300, Contrast = 1.101, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 1.140, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 1.168, Connect. = 0.834 for dens.mod. cycle 5 = 0.300, Contrast = 1.181, Connect. = 0.835 for dens.mod. cycle 6 = 0.300, Contrast = 1.189, Connect. = 0.836 for dens.mod. cycle 7 = 0.300, Contrast = 1.193, Connect. = 0.837 for dens.mod. cycle 8 = 0.300, Contrast = 1.195, Connect. = 0.837 for dens.mod. cycle 9 = 0.300, Contrast = 1.195, Connect. = 0.838 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 542 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 112 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 58.179 2.677 1.249 0.909 1.000 0.727 CA 2.068 B: 20 40.775 2.452 1.114 0.690 0.895 0.737 CB 1.694 C: 20 40.435 2.037 1.273 0.921 1.000 0.474 CB 1.410 D: 13 43.073 2.521 1.193 0.916 1.000 0.750 CB 1.589 E: 10 29.136 2.281 0.938 0.843 1.000 0.889 CA 1.636 11 residues pruned to eliminate duplicates F: 11 44.514 2.660 1.040 0.929 1.000 0.900 CB 1.815 12 residues pruned to eliminate duplicates G: 15 39.278 2.243 1.323 0.798 0.857 0.714 CA 1.811 15 residues pruned to eliminate duplicates H: 13 42.130 2.478 0.772 0.903 1.000 0.750 CA 1.973 11 residues pruned to eliminate duplicates I: 76 86.377 2.450 1.207 0.656 0.907 0.720 CB 1.760 65 residues pruned to eliminate duplicates J: 17 36.537 2.214 1.127 0.935 0.938 0.625 CB 1.442 17 residues pruned to eliminate duplicates K: 86 103.548 2.506 1.305 0.681 0.941 0.729 CB 1.749 76 residues pruned to eliminate duplicates L: 18 33.048 2.237 0.856 0.898 0.941 0.882 CB 1.467 18 residues pruned to eliminate duplicates M: 18 37.641 2.235 1.017 0.916 1.000 0.882 CB 1.430 20 residues pruned to eliminate duplicates N: 12 47.433 2.673 1.124 0.903 0.909 0.727 CB 1.974 12 residues pruned to eliminate duplicates O: 14 32.974 2.295 1.038 0.884 0.846 0.769 CA 1.670 14 residues pruned to eliminate duplicates P: 21 41.827 2.395 1.039 0.638 0.950 0.750 CB 1.772 21 residues pruned to eliminate duplicates Q: 88 93.378 2.443 1.202 0.660 0.954 0.759 CB 1.682 87 residues pruned to eliminate duplicates R: 14 40.286 2.468 0.839 0.912 1.000 0.692 CA 1.743 14 residues pruned to eliminate duplicates S: 9 32.824 2.513 0.869 0.883 1.000 1.000 CA 1.786 11 residues pruned to eliminate duplicates T: 18 37.469 2.170 1.158 0.896 1.000 0.941 CB 1.390 18 residues pruned to eliminate duplicates U: 89 96.244 2.441 1.242 0.640 0.966 0.761 CB 1.703 89 residues pruned to eliminate duplicates V: 14 52.215 2.489 1.233 0.920 1.000 0.923 CB 1.834 14 residues pruned to eliminate duplicates W: 12 38.154 2.651 0.820 0.892 0.909 0.364 CB 1.884 12 residues pruned to eliminate duplicates X: 64 82.086 2.496 1.091 0.700 0.952 0.825 CB 1.734 64 residues pruned to eliminate duplicates Y: 15 39.962 2.264 0.917 0.908 1.000 0.857 CA 1.748 15 residues pruned to eliminate duplicates Z: 10 35.769 2.292 1.134 0.917 1.000 1.000 CA 1.720 9 residues pruned to eliminate duplicates Z: 86 97.106 2.491 1.201 0.665 0.941 0.741 CB 1.753 86 residues pruned to eliminate duplicates Z: 20 46.674 2.453 1.078 0.674 1.000 0.737 CB 1.789 18 residues pruned to eliminate duplicates Z: 13 32.574 2.366 1.116 0.853 0.917 0.667 CB 1.514 13 residues pruned to eliminate duplicates Z: 22 39.222 2.323 1.079 0.588 0.952 0.667 CB 1.710 22 residues pruned to eliminate duplicates Z: 22 41.298 2.298 1.116 0.611 1.000 0.762 CB 1.668 22 residues pruned to eliminate duplicates Z: 11 47.723 2.723 0.872 0.888 1.000 1.000 CB 2.132 11 residues pruned to eliminate duplicates Z: 13 47.729 2.490 1.376 0.929 0.917 0.667 CB 1.778 13 residues pruned to eliminate duplicates Z: 19 33.986 2.099 0.761 0.908 1.000 0.889 CB 1.539 19 residues pruned to eliminate duplicates Z: 33 52.299 2.542 1.205 0.552 0.875 0.594 CB 1.792 33 residues pruned to eliminate duplicates Z: 13 31.751 2.402 1.164 0.626 0.917 0.667 CB 1.708 13 residues pruned to eliminate duplicates Z: 18 37.532 2.214 1.071 0.889 1.000 0.824 CB 1.429 18 residues pruned to eliminate duplicates Z: 17 51.516 2.545 1.326 0.702 0.938 0.750 CB 1.932 17 residues pruned to eliminate duplicates Z: 13 53.227 2.621 1.419 0.922 0.917 0.750 CB 1.859 13 residues pruned to eliminate duplicates Z: 44 54.034 2.369 0.949 0.667 0.907 0.791 CB 1.686 44 residues pruned to eliminate duplicates Z: 11 36.379 2.554 1.110 0.918 0.900 0.500 CB 1.672 11 residues pruned to eliminate duplicates Z: 20 29.925 2.324 0.947 0.616 0.947 0.737 CB 1.436 20 residues pruned to eliminate duplicates Z: 20 40.413 2.359 0.982 0.638 0.947 0.789 CB 1.840 20 residues pruned to eliminate duplicates Z: 70 82.523 2.506 1.235 0.609 0.899 0.638 CB 1.779 70 residues pruned to eliminate duplicates Z: 18 41.719 2.545 0.948 0.702 0.941 0.706 CB 1.805 18 residues pruned to eliminate duplicates Z: 86 92.066 2.474 1.192 0.656 0.953 0.753 CB 1.671 86 residues pruned to eliminate duplicates Z: 18 30.916 2.233 0.631 0.934 1.000 0.882 CB 1.436 18 residues pruned to eliminate duplicates Z: 17 20.314 2.060 0.712 0.532 0.938 0.500 CB 1.488 17 residues pruned to eliminate duplicates Z: 18 36.500 2.222 0.972 0.918 1.000 0.882 CB 1.425 18 residues pruned to eliminate duplicates Z: 51 77.134 2.509 1.126 0.737 0.940 0.800 CB 1.759 51 residues pruned to eliminate duplicates Z: 19 35.182 2.064 1.108 0.907 0.944 0.889 CB 1.434 19 residues pruned to eliminate duplicates Z: 20 33.953 2.054 0.938 0.869 0.947 0.895 CB 1.509 19 residues pruned to eliminate duplicates Z: 10 38.887 2.235 1.525 0.860 1.000 0.778 CB 1.689 10 residues pruned to eliminate duplicates Z: 50 67.257 2.501 1.130 0.618 0.918 0.714 CB 1.757 50 residues pruned to eliminate duplicates Z: 38 53.633 2.430 1.011 0.595 0.919 0.703 CB 1.793 38 residues pruned to eliminate duplicates Z: 12 42.580 2.439 1.310 0.902 1.000 1.000 CB 1.625 12 residues pruned to eliminate duplicates Z: 14 31.031 2.334 0.931 0.907 0.923 0.769 CB 1.471 14 residues pruned to eliminate duplicates Z: 7 9.192 2.056 0.418 0.609 1.000 0.667 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 5.756 1.899 0.505 0.477 0.600 0.400 CB 1.536 6 residues pruned to eliminate duplicates Z: 7 24.592 2.467 0.738 0.873 1.000 1.000 CB 1.705 7 residues pruned to eliminate duplicates Z: 48 66.254 2.444 1.255 0.668 0.915 0.723 CB 1.641 48 residues pruned to eliminate duplicates Z: 19 29.336 2.171 0.608 0.914 1.000 0.778 CB 1.401 19 residues pruned to eliminate duplicates Z: 12 6.180 1.829 0.744 0.384 0.909 0.727 CB 0.726 Z: 51 49.676 2.365 0.907 0.561 0.920 0.600 CB 1.596 51 residues pruned to eliminate duplicates Z: 50 71.648 2.487 1.137 0.644 0.959 0.653 CB 1.755 50 residues pruned to eliminate duplicates Z: 27 41.344 2.250 0.912 0.738 1.000 0.808 CB 1.523 27 residues pruned to eliminate duplicates Z: 87 87.696 2.443 1.088 0.649 0.953 0.709 CB 1.693 87 residues pruned to eliminate duplicates Z: 12 44.086 2.535 1.151 0.868 1.000 0.636 CB 1.783 12 residues pruned to eliminate duplicates Z: 6 16.038 2.203 1.253 0.683 0.800 0.800 CB 1.527 12 residues pruned to eliminate duplicates Z: 26 42.418 2.347 0.775 0.706 1.000 0.760 CB 1.688 26 residues pruned to eliminate duplicates Z: 12 36.744 2.451 0.920 0.877 1.000 0.818 CB 1.710 12 residues pruned to eliminate duplicates Z: 53 76.372 2.596 1.134 0.601 0.942 0.654 CB 1.842 53 residues pruned to eliminate duplicates Z: 77 97.314 2.537 1.258 0.675 0.961 0.763 CB 1.727 77 residues pruned to eliminate duplicates Z: 7 3.094 1.833 0.365 0.166 0.667 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 10 30.430 2.268 1.117 0.784 1.000 0.667 CA 1.645 10 residues pruned to eliminate duplicates Z: 20 36.398 2.318 0.957 0.686 0.947 0.789 CB 1.638 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 29.629 2.185 0.744 0.910 0.941 0.941 CB 1.421 18 residues pruned to eliminate duplicates Z: 84 102.234 2.536 1.234 0.676 0.952 0.759 CB 1.769 84 residues pruned to eliminate duplicates Z: 89 89.347 2.427 1.058 0.652 0.977 0.670 CB 1.693 89 residues pruned to eliminate duplicates Z: 18 35.156 2.227 0.912 0.893 1.000 0.882 CB 1.438 18 residues pruned to eliminate duplicates Z: 85 91.846 2.503 1.153 0.643 0.952 0.726 CB 1.708 85 residues pruned to eliminate duplicates Z: 58 86.035 2.522 1.245 0.695 0.947 0.667 CB 1.779 58 residues pruned to eliminate duplicates Z: 43 57.525 2.414 1.262 0.658 0.881 0.690 CB 1.594 43 residues pruned to eliminate duplicates Z: 37 63.868 2.442 1.089 0.726 0.972 0.778 CB 1.750 37 residues pruned to eliminate duplicates Z: 87 90.379 2.503 1.070 0.645 0.953 0.767 CB 1.724 87 residues pruned to eliminate duplicates Z: 65 95.323 2.551 1.265 0.696 0.969 0.797 CB 1.780 66 residues pruned to eliminate duplicates Z: 18 37.837 2.245 0.985 0.917 1.000 0.882 CB 1.453 18 residues pruned to eliminate duplicates Z: 18 36.570 2.180 0.960 0.911 1.000 0.882 CB 1.471 18 residues pruned to eliminate duplicates Z: 85 83.633 2.474 1.082 0.652 0.929 0.726 CB 1.656 85 residues pruned to eliminate duplicates Z: 86 93.213 2.498 1.113 0.648 0.953 0.718 CB 1.751 86 residues pruned to eliminate duplicates Z: 66 95.832 2.546 1.287 0.688 0.969 0.769 CB 1.772 66 residues pruned to eliminate duplicates Z: 85 101.530 2.521 1.196 0.673 0.976 0.750 CB 1.748 85 residues pruned to eliminate duplicates Z: 64 79.940 2.442 1.221 0.648 0.937 0.794 CB 1.727 64 residues pruned to eliminate duplicates Z: 85 95.657 2.508 1.118 0.659 0.964 0.667 CB 1.759 85 residues pruned to eliminate duplicates Z: 37 61.420 2.336 1.141 0.756 0.972 0.861 CB 1.676 37 residues pruned to eliminate duplicates Z: 65 85.266 2.535 1.082 0.674 0.969 0.719 CB 1.774 65 residues pruned to eliminate duplicates Z: 88 94.901 2.471 1.137 0.639 0.977 0.747 CB 1.732 88 residues pruned to eliminate duplicates Z: 38 65.293 2.434 1.094 0.720 0.973 0.784 CB 1.775 38 residues pruned to eliminate duplicates Z: 65 85.052 2.524 1.053 0.680 0.984 0.734 CB 1.766 65 residues pruned to eliminate duplicates Z: 85 98.334 2.517 1.145 0.663 0.964 0.750 CB 1.772 85 residues pruned to eliminate duplicates Z: 86 93.086 2.504 1.097 0.651 0.965 0.671 CB 1.732 86 residues pruned to eliminate duplicates Z: 64 89.413 2.565 1.093 0.686 0.984 0.683 CB 1.797 64 residues pruned to eliminate duplicates Z: 39 59.662 2.432 1.105 0.678 0.921 0.711 CB 1.742 39 residues pruned to eliminate duplicates Z: 58 84.514 2.486 1.267 0.692 0.947 0.789 CB 1.759 58 residues pruned to eliminate duplicates Z: 58 85.480 2.513 1.147 0.698 0.982 0.737 CB 1.783 58 residues pruned to eliminate duplicates Z: 67 86.030 2.499 1.105 0.678 0.955 0.727 CB 1.791 67 residues pruned to eliminate duplicates Z: 37 65.129 2.462 1.125 0.713 0.972 0.778 CB 1.759 37 residues pruned to eliminate duplicates Z: 16 52.802 2.511 1.334 0.733 1.000 0.800 CB 1.887 16 residues pruned to eliminate duplicates Z: 85 99.455 2.514 1.219 0.655 0.952 0.702 CB 1.769 85 residues pruned to eliminate duplicates Z: 88 94.185 2.469 1.103 0.660 0.966 0.747 CB 1.736 88 residues pruned to eliminate duplicates Z: 87 95.721 2.487 1.129 0.663 0.953 0.709 CB 1.758 87 residues pruned to eliminate duplicates Z: 14 57.633 2.622 1.427 0.848 1.000 0.615 CB 1.862 14 residues pruned to eliminate duplicates Z: 53 64.266 2.447 1.088 0.556 0.962 0.577 CB 1.718 53 residues pruned to eliminate duplicates Z: 58 75.366 2.497 1.129 0.660 0.947 0.667 CB 1.709 58 residues pruned to eliminate duplicates Z: 85 98.204 2.503 1.213 0.658 0.940 0.702 CB 1.776 85 residues pruned to eliminate duplicates Z: 87 91.356 2.482 1.088 0.655 0.953 0.721 CB 1.727 87 residues pruned to eliminate duplicates Z: 66 95.793 2.524 1.265 0.695 0.985 0.785 CB 1.767 66 residues pruned to eliminate duplicates Z: 85 94.492 2.513 1.114 0.666 0.952 0.714 CB 1.748 85 residues pruned to eliminate duplicates Z: 85 102.715 2.520 1.210 0.687 0.964 0.821 CB 1.758 85 residues pruned to eliminate duplicates Z: 86 96.982 2.483 1.144 0.657 0.965 0.694 CB 1.770 86 residues pruned to eliminate duplicates Z: 85 90.800 2.490 1.108 0.653 0.964 0.726 CB 1.697 85 residues pruned to eliminate duplicates Z: 66 82.456 2.496 1.128 0.686 0.969 0.692 CB 1.676 66 residues pruned to eliminate duplicates Z: 84 88.359 2.502 1.134 0.656 0.916 0.711 CB 1.716 84 residues pruned to eliminate duplicates Z: 67 87.670 2.511 1.159 0.679 0.970 0.758 CB 1.742 67 residues pruned to eliminate duplicates Z: 53 73.266 2.500 1.278 0.574 0.942 0.615 CB 1.762 53 residues pruned to eliminate duplicates Z: 65 78.766 2.497 1.055 0.682 0.938 0.766 CB 1.731 65 residues pruned to eliminate duplicates Z: 86 100.281 2.502 1.193 0.662 0.976 0.753 CB 1.747 86 residues pruned to eliminate duplicates Z: 87 87.720 2.453 1.060 0.658 0.965 0.779 CB 1.675 87 residues pruned to eliminate duplicates Z: 86 89.808 2.468 1.157 0.664 0.929 0.729 CB 1.692 86 residues pruned to eliminate duplicates Z: 65 85.746 2.526 1.127 0.675 0.953 0.734 CB 1.781 65 residues pruned to eliminate duplicates Z: 58 73.561 2.465 1.375 0.535 0.912 0.667 CB 1.762 58 residues pruned to eliminate duplicates Z: 85 99.442 2.517 1.234 0.654 0.940 0.750 CB 1.777 85 residues pruned to eliminate duplicates Z: 59 57.304 2.383 1.163 0.497 0.897 0.552 CB 1.633 59 residues pruned to eliminate duplicates Z: 33 53.297 2.518 1.277 0.550 0.906 0.594 CB 1.727 33 residues pruned to eliminate duplicates Z: 35 55.821 2.486 1.417 0.536 0.882 0.559 CB 1.742 35 residues pruned to eliminate duplicates Z: 54 63.730 2.422 1.187 0.561 0.943 0.698 CB 1.650 54 residues pruned to eliminate duplicates Z: 87 88.137 2.461 1.141 0.638 0.930 0.733 CB 1.703 87 residues pruned to eliminate duplicates Z: 86 102.788 2.500 1.298 0.676 0.953 0.788 CB 1.732 84 residues pruned to eliminate duplicates Z: 6 5.872 1.290 1.151 0.679 0.800 0.400 C 1.003 6 residues pruned to eliminate duplicates Z: 86 85.463 2.455 1.074 0.639 0.941 0.635 CB 1.698 86 residues pruned to eliminate duplicates Z: 19 42.576 2.461 1.123 0.670 0.944 0.778 CB 1.739 19 residues pruned to eliminate duplicates Z: 82 79.436 2.468 1.114 0.622 0.914 0.790 CB 1.650 82 residues pruned to eliminate duplicates Z: 22 35.905 2.349 1.135 0.625 0.857 0.714 CB 1.620 22 residues pruned to eliminate duplicates Z: 23 37.477 2.339 0.954 0.561 0.955 0.591 CB 1.726 23 residues pruned to eliminate duplicates Z: 20 44.634 2.407 1.234 0.646 0.947 0.684 CB 1.755 20 residues pruned to eliminate duplicates Z: 21 39.266 2.400 1.221 0.569 0.950 0.500 CB 1.623 21 residues pruned to eliminate duplicates Z: 86 95.538 2.476 1.182 0.674 0.953 0.729 CB 1.714 87 residues pruned to eliminate duplicates Z: 12 38.057 2.227 1.329 0.707 1.000 0.727 CA 1.833 12 residues pruned to eliminate duplicates Z: 87 96.335 2.493 1.186 0.650 0.965 0.779 CB 1.717 87 residues pruned to eliminate duplicates Z: 81 104.982 2.537 1.271 0.678 0.950 0.788 CB 1.820 81 residues pruned to eliminate duplicates Z: 17 48.451 2.541 1.162 0.674 1.000 0.688 CB 1.879 17 residues pruned to eliminate duplicates Z: 83 90.660 2.452 1.136 0.653 0.939 0.695 CB 1.765 83 residues pruned to eliminate duplicates Z: 20 42.174 2.374 1.282 0.611 0.947 0.579 CB 1.696 20 residues pruned to eliminate duplicates Z: 53 70.325 2.474 1.314 0.571 0.923 0.692 CB 1.724 53 residues pruned to eliminate duplicates Z: 19 52.735 2.472 1.413 0.688 1.000 0.778 CB 1.754 19 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 87 CC for partial structure against native data = 49.44 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.777, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.899, Connect. = 0.807 for dens.mod. cycle 2 = 0.300, Contrast = 1.089, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 1.130, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 1.161, Connect. = 0.834 for dens.mod. cycle 5 = 0.300, Contrast = 1.174, Connect. = 0.836 for dens.mod. cycle 6 = 0.300, Contrast = 1.182, Connect. = 0.837 for dens.mod. cycle 7 = 0.300, Contrast = 1.187, Connect. = 0.838 for dens.mod. cycle 8 = 0.300, Contrast = 1.189, Connect. = 0.838 for dens.mod. cycle 9 = 0.300, Contrast = 1.190, Connect. = 0.838 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 534 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 109 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 43.682 2.540 1.321 0.821 0.909 0.636 CB 1.861 B: 19 33.555 2.045 1.170 0.891 0.944 0.500 CB 1.357 C: 12 49.214 2.527 1.398 0.886 1.000 0.818 CB 1.767 D: 20 40.774 2.414 1.019 0.624 0.895 0.684 CB 1.908 E: 11 25.492 2.159 1.082 0.714 0.900 0.800 CA 1.641 11 residues pruned to eliminate duplicates F: 87 85.980 2.457 1.127 0.648 0.930 0.721 CB 1.661 63 residues pruned to eliminate duplicates G: 14 47.960 2.396 1.345 0.910 0.923 0.692 CB 1.820 14 residues pruned to eliminate duplicates H: 11 50.533 2.693 1.229 0.887 0.900 0.900 CA 2.132 11 residues pruned to eliminate duplicates I: 87 102.985 2.504 1.238 0.668 0.965 0.756 CB 1.759 87 residues pruned to eliminate duplicates J: 12 36.164 2.555 0.943 0.879 0.909 0.818 CB 1.752 12 residues pruned to eliminate duplicates K: 10 65.353 2.749 1.561 0.935 1.000 1.000 CB 2.157 10 residues pruned to eliminate duplicates L: 85 104.399 2.515 1.261 0.663 0.964 0.750 CB 1.785 86 residues pruned to eliminate duplicates M: 56 60.289 2.343 1.139 0.595 0.909 0.636 CB 1.630 56 residues pruned to eliminate duplicates N: 57 76.355 2.531 1.313 0.589 0.929 0.696 CB 1.724 57 residues pruned to eliminate duplicates O: 10 26.748 2.038 0.871 0.849 1.000 0.667 CB 1.733 10 residues pruned to eliminate duplicates P: 15 48.279 2.298 1.147 0.888 1.000 0.786 CB 1.884 15 residues pruned to eliminate duplicates Q: 18 37.466 2.118 1.180 0.897 1.000 0.647 CB 1.409 18 residues pruned to eliminate duplicates R: 14 26.261 2.317 1.081 0.504 0.923 0.692 CB 1.630 14 residues pruned to eliminate duplicates S: 13 30.069 2.412 1.090 0.916 0.917 0.833 CB 1.326 13 residues pruned to eliminate duplicates T: 12 59.974 2.672 1.506 0.933 1.000 0.545 CB 1.884 12 residues pruned to eliminate duplicates U: 18 34.824 2.165 0.999 0.929 1.000 0.941 CB 1.366 18 residues pruned to eliminate duplicates V: 18 38.630 2.216 1.103 0.911 1.000 0.882 CB 1.425 18 residues pruned to eliminate duplicates W: 13 45.782 2.476 1.452 0.902 0.917 0.833 CB 1.694 13 residues pruned to eliminate duplicates X: 14 32.150 2.282 1.009 0.834 1.000 0.692 CB 1.458 14 residues pruned to eliminate duplicates Y: 53 67.143 2.497 1.185 0.582 0.923 0.654 CB 1.707 53 residues pruned to eliminate duplicates Z: 13 47.696 2.594 1.191 0.930 0.917 0.833 CB 1.848 13 residues pruned to eliminate duplicates Z: 19 32.835 2.132 0.859 0.925 1.000 0.889 CB 1.371 19 residues pruned to eliminate duplicates Z: 18 34.769 2.214 0.958 0.923 1.000 0.824 CB 1.368 18 residues pruned to eliminate duplicates Z: 11 22.967 2.217 0.971 0.771 0.800 0.600 CB 1.634 11 residues pruned to eliminate duplicates Z: 19 36.587 2.440 0.958 0.584 0.889 0.667 CB 1.874 19 residues pruned to eliminate duplicates Z: 89 94.641 2.442 1.243 0.670 0.943 0.795 CB 1.669 89 residues pruned to eliminate duplicates Z: 22 40.288 2.331 1.131 0.566 0.952 0.714 CB 1.744 20 residues pruned to eliminate duplicates Z: 19 31.806 2.127 0.797 0.903 1.000 0.778 CB 1.398 19 residues pruned to eliminate duplicates Z: 66 89.449 2.499 1.163 0.696 0.985 0.723 CB 1.744 66 residues pruned to eliminate duplicates Z: 84 82.561 2.463 1.145 0.627 0.928 0.699 CB 1.641 84 residues pruned to eliminate duplicates Z: 18 36.083 2.229 0.912 0.910 1.000 1.000 CB 1.456 18 residues pruned to eliminate duplicates Z: 14 29.246 2.267 0.872 0.858 0.923 0.846 CB 1.525 14 residues pruned to eliminate duplicates Z: 35 57.763 2.318 1.010 0.789 1.000 0.853 CB 1.651 35 residues pruned to eliminate duplicates Z: 20 43.822 2.439 1.243 0.661 0.947 0.684 CB 1.671 21 residues pruned to eliminate duplicates Z: 13 54.047 2.535 1.424 0.837 1.000 0.750 CA 1.899 13 residues pruned to eliminate duplicates Z: 19 47.667 2.445 1.227 0.610 0.944 0.778 CB 1.969 19 residues pruned to eliminate duplicates Z: 50 75.778 2.520 1.352 0.630 0.939 0.776 CB 1.722 52 residues pruned to eliminate duplicates Z: 20 35.762 2.430 1.028 0.642 0.895 0.684 CB 1.630 20 residues pruned to eliminate duplicates Z: 44 62.527 2.400 1.103 0.666 0.953 0.721 CB 1.699 45 residues pruned to eliminate duplicates Z: 86 97.200 2.493 1.225 0.653 0.965 0.753 CB 1.708 86 residues pruned to eliminate duplicates Z: 42 53.155 2.420 1.177 0.573 0.805 0.488 CB 1.824 42 residues pruned to eliminate duplicates Z: 45 69.327 2.513 1.276 0.604 0.932 0.705 CB 1.776 45 residues pruned to eliminate duplicates Z: 22 49.871 2.505 1.334 0.630 0.952 0.571 CB 1.729 22 residues pruned to eliminate duplicates Z: 19 24.745 2.099 0.457 0.889 1.000 0.889 CB 1.373 18 residues pruned to eliminate duplicates Z: 34 45.734 2.414 0.970 0.593 0.939 0.636 CB 1.631 34 residues pruned to eliminate duplicates Z: 53 77.686 2.466 1.161 0.727 0.942 0.712 CB 1.749 53 residues pruned to eliminate duplicates Z: 51 65.955 2.490 1.075 0.649 0.940 0.760 CB 1.672 51 residues pruned to eliminate duplicates Z: 18 36.144 2.216 0.961 0.916 1.000 0.824 CB 1.424 18 residues pruned to eliminate duplicates Z: 18 36.265 2.189 1.028 0.926 1.000 0.824 CB 1.389 18 residues pruned to eliminate duplicates Z: 19 37.642 2.095 0.999 0.902 1.000 0.889 CB 1.511 19 residues pruned to eliminate duplicates Z: 6 3.582 1.841 -0.282 0.812 1.000 1.000 CB 0.923 Z: 18 30.755 2.145 0.976 0.873 1.000 0.824 CB 1.282 18 residues pruned to eliminate duplicates Z: 12 25.198 2.109 1.191 0.710 0.909 0.545 CB 1.495 12 residues pruned to eliminate duplicates Z: 10 11.436 2.046 1.092 0.600 0.778 0.778 CB 1.041 Z: 14 28.829 2.119 1.228 0.800 0.923 0.385 CB 1.411 14 residues pruned to eliminate duplicates Z: 9 3.998 1.687 -0.184 0.809 1.000 1.000 CB 0.784 6 residues pruned to eliminate duplicates Z: 64 91.289 2.548 1.233 0.695 0.952 0.778 CB 1.776 65 residues pruned to eliminate duplicates Z: 6 6.832 1.668 1.246 0.428 1.000 0.400 CB 0.879 6 residues pruned to eliminate duplicates Z: 31 54.356 2.486 1.041 0.617 1.000 0.733 CB 1.751 31 residues pruned to eliminate duplicates Z: 14 20.619 2.234 0.872 0.890 0.769 0.462 CB 1.279 14 residues pruned to eliminate duplicates Z: 10 32.810 2.287 1.727 0.776 0.778 0.778 CB 1.767 10 residues pruned to eliminate duplicates Z: 8 5.246 1.911 -0.324 0.687 1.000 0.714 CB 1.293 Z: 17 47.600 2.520 1.305 0.698 0.875 0.750 CB 1.955 17 residues pruned to eliminate duplicates Z: 19 31.477 2.136 0.731 0.908 1.000 0.944 CB 1.425 19 residues pruned to eliminate duplicates Z: 12 41.822 2.496 0.999 0.886 1.000 0.909 CB 1.823 12 residues pruned to eliminate duplicates Z: 56 89.038 2.538 1.221 0.714 0.982 0.818 CB 1.787 55 residues pruned to eliminate duplicates Z: 28 31.479 2.196 0.656 0.706 0.963 0.815 CB 1.434 28 residues pruned to eliminate duplicates Z: 23 29.764 2.254 1.027 0.483 0.864 0.636 CB 1.636 23 residues pruned to eliminate duplicates Z: 12 24.372 2.108 1.081 0.732 0.909 0.545 CA 1.496 12 residues pruned to eliminate duplicates Z: 58 85.170 2.508 1.147 0.715 0.965 0.807 CB 1.786 58 residues pruned to eliminate duplicates Z: 8 5.603 1.888 1.084 0.251 0.714 0.429 CA 1.003 8 residues pruned to eliminate duplicates Z: 70 90.719 2.543 1.166 0.641 0.942 0.725 CB 1.845 70 residues pruned to eliminate duplicates Z: 19 43.947 2.491 1.043 0.672 1.000 0.833 CB 1.737 19 residues pruned to eliminate duplicates Z: 6 3.304 1.268 0.656 0.676 0.800 0.600 N 0.748 Z: 7 9.005 2.117 1.072 0.856 1.000 0.833 CB 0.618 7 residues pruned to eliminate duplicates Z: 73 79.073 2.547 1.019 0.588 0.931 0.639 CB 1.790 73 residues pruned to eliminate duplicates Z: 9 5.746 1.701 0.470 0.443 0.750 0.625 CB 1.149 3 residues pruned to eliminate duplicates Z: 19 28.266 2.059 0.704 0.891 1.000 0.833 CB 1.365 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 88 90.825 2.449 1.145 0.654 0.943 0.678 CB 1.704 88 residues pruned to eliminate duplicates Z: 67 85.499 2.460 1.164 0.676 0.970 0.758 CB 1.733 67 residues pruned to eliminate duplicates Z: 38 64.453 2.458 1.191 0.694 0.946 0.757 CB 1.743 38 residues pruned to eliminate duplicates Z: 64 91.703 2.563 1.201 0.694 0.968 0.683 CB 1.772 64 residues pruned to eliminate duplicates Z: 37 64.206 2.458 1.136 0.723 0.944 0.750 CB 1.765 37 residues pruned to eliminate duplicates Z: 65 90.054 2.529 1.172 0.690 0.969 0.672 CB 1.778 65 residues pruned to eliminate duplicates Z: 84 99.426 2.515 1.181 0.664 0.964 0.723 CB 1.773 84 residues pruned to eliminate duplicates Z: 85 107.988 2.518 1.314 0.670 0.976 0.679 CB 1.770 84 residues pruned to eliminate duplicates Z: 18 34.949 2.225 0.865 0.916 1.000 0.882 CB 1.442 18 residues pruned to eliminate duplicates Z: 88 93.650 2.466 1.183 0.667 0.943 0.655 CB 1.696 88 residues pruned to eliminate duplicates Z: 64 90.452 2.561 1.175 0.691 0.952 0.730 CB 1.805 64 residues pruned to eliminate duplicates Z: 37 71.792 2.489 1.297 0.724 0.972 0.750 CB 1.759 37 residues pruned to eliminate duplicates Z: 58 77.555 2.475 1.160 0.695 0.912 0.684 CB 1.761 58 residues pruned to eliminate duplicates Z: 18 36.412 2.224 0.956 0.937 1.000 0.882 CB 1.413 18 residues pruned to eliminate duplicates Z: 88 100.324 2.473 1.282 0.657 0.966 0.690 CB 1.706 88 residues pruned to eliminate duplicates Z: 39 64.448 2.415 1.151 0.713 0.947 0.737 CB 1.751 39 residues pruned to eliminate duplicates Z: 18 34.151 2.207 0.886 0.914 1.000 0.941 CB 1.407 18 residues pruned to eliminate duplicates Z: 86 102.905 2.516 1.262 0.666 0.953 0.671 CB 1.765 86 residues pruned to eliminate duplicates Z: 86 102.691 2.520 1.199 0.671 0.965 0.741 CB 1.780 86 residues pruned to eliminate duplicates Z: 87 96.728 2.487 1.066 0.679 0.977 0.733 CB 1.762 87 residues pruned to eliminate duplicates Z: 88 93.163 2.477 1.086 0.663 0.966 0.690 CB 1.722 88 residues pruned to eliminate duplicates Z: 86 95.105 2.505 1.102 0.657 0.965 0.729 CB 1.756 86 residues pruned to eliminate duplicates Z: 67 86.637 2.502 1.135 0.676 0.970 0.742 CB 1.750 67 residues pruned to eliminate duplicates Z: 38 58.569 2.406 0.898 0.712 0.973 0.838 CB 1.788 38 residues pruned to eliminate duplicates Z: 86 92.378 2.496 1.127 0.657 0.941 0.729 CB 1.734 86 residues pruned to eliminate duplicates Z: 65 92.458 2.538 1.169 0.679 0.984 0.656 CB 1.809 65 residues pruned to eliminate duplicates Z: 86 101.753 2.511 1.220 0.656 0.976 0.753 CB 1.753 86 residues pruned to eliminate duplicates Z: 85 100.105 2.522 1.171 0.664 0.976 0.750 CB 1.756 85 residues pruned to eliminate duplicates Z: 67 93.184 2.496 1.259 0.675 0.985 0.727 CB 1.758 67 residues pruned to eliminate duplicates Z: 39 62.529 2.375 1.127 0.710 0.974 0.737 CB 1.704 39 residues pruned to eliminate duplicates Z: 60 81.992 2.480 1.151 0.681 0.966 0.746 CB 1.754 60 residues pruned to eliminate duplicates Z: 65 99.059 2.558 1.263 0.694 0.984 0.719 CB 1.820 65 residues pruned to eliminate duplicates Z: 67 84.971 2.510 1.139 0.685 0.924 0.727 CB 1.779 67 residues pruned to eliminate duplicates Z: 17 31.995 2.389 0.958 0.657 0.875 0.625 CB 1.690 17 residues pruned to eliminate duplicates Z: 87 99.973 2.505 1.143 0.667 0.977 0.721 CB 1.762 87 residues pruned to eliminate duplicates Z: 88 95.943 2.473 1.193 0.651 0.954 0.701 CB 1.727 88 residues pruned to eliminate duplicates Z: 87 90.947 2.460 1.069 0.647 0.965 0.663 CB 1.741 87 residues pruned to eliminate duplicates Z: 33 55.338 2.567 1.063 0.606 0.938 0.625 CB 1.781 33 residues pruned to eliminate duplicates Z: 53 70.527 2.412 1.141 0.693 0.923 0.692 CB 1.720 53 residues pruned to eliminate duplicates Z: 54 64.516 2.497 1.157 0.564 0.887 0.679 CB 1.743 54 residues pruned to eliminate duplicates Z: 65 90.626 2.531 1.159 0.688 0.984 0.797 CB 1.772 65 residues pruned to eliminate duplicates Z: 68 85.448 2.474 1.156 0.664 0.970 0.761 CB 1.732 68 residues pruned to eliminate duplicates Z: 87 92.432 2.473 1.095 0.658 0.942 0.698 CB 1.764 87 residues pruned to eliminate duplicates Z: 34 48.585 2.482 0.994 0.587 0.939 0.697 CB 1.674 34 residues pruned to eliminate duplicates Z: 65 92.986 2.545 1.189 0.700 0.969 0.734 CB 1.795 65 residues pruned to eliminate duplicates Z: 56 65.503 2.463 1.112 0.599 0.945 0.691 CB 1.634 56 residues pruned to eliminate duplicates Z: 20 51.690 2.594 1.326 0.627 0.947 0.737 CB 1.840 20 residues pruned to eliminate duplicates Z: 52 65.837 2.489 1.116 0.596 0.902 0.647 CB 1.771 52 residues pruned to eliminate duplicates Z: 57 83.491 2.514 1.247 0.687 0.929 0.804 CB 1.792 57 residues pruned to eliminate duplicates Z: 31 56.503 2.522 1.323 0.634 0.900 0.700 CB 1.725 31 residues pruned to eliminate duplicates Z: 89 91.580 2.454 1.070 0.673 0.966 0.761 CB 1.697 89 residues pruned to eliminate duplicates Z: 53 61.639 2.494 1.082 0.577 0.923 0.673 CB 1.655 53 residues pruned to eliminate duplicates Z: 87 100.637 2.503 1.153 0.680 0.965 0.756 CB 1.768 87 residues pruned to eliminate duplicates Z: 57 80.202 2.510 1.198 0.669 0.929 0.768 CB 1.790 57 residues pruned to eliminate duplicates Z: 84 100.522 2.532 1.253 0.669 0.940 0.723 CB 1.760 84 residues pruned to eliminate duplicates Z: 86 104.320 2.504 1.262 0.660 0.976 0.729 CB 1.764 86 residues pruned to eliminate duplicates Z: 86 94.130 2.511 1.142 0.651 0.953 0.753 CB 1.730 86 residues pruned to eliminate duplicates Z: 85 101.366 2.514 1.204 0.681 0.952 0.798 CB 1.774 85 residues pruned to eliminate duplicates Z: 86 100.227 2.496 1.253 0.667 0.953 0.765 CB 1.739 86 residues pruned to eliminate duplicates Z: 67 92.410 2.513 1.223 0.691 0.970 0.727 CB 1.762 67 residues pruned to eliminate duplicates Z: 87 99.726 2.498 1.210 0.678 0.953 0.744 CB 1.734 87 residues pruned to eliminate duplicates Z: 66 84.926 2.493 1.150 0.683 0.969 0.800 CB 1.713 66 residues pruned to eliminate duplicates Z: 66 83.847 2.497 1.213 0.663 0.954 0.723 CB 1.697 66 residues pruned to eliminate duplicates Z: 52 70.146 2.488 1.093 0.617 0.980 0.706 CB 1.723 52 residues pruned to eliminate duplicates Z: 55 68.688 2.478 1.229 0.552 0.963 0.630 CB 1.671 55 residues pruned to eliminate duplicates Z: 59 56.348 2.391 1.037 0.525 0.897 0.638 CB 1.653 59 residues pruned to eliminate duplicates Z: 85 95.221 2.501 1.227 0.668 0.917 0.750 CB 1.743 85 residues pruned to eliminate duplicates Z: 18 45.493 2.568 1.127 0.716 0.941 0.824 CB 1.765 18 residues pruned to eliminate duplicates Z: 20 42.738 2.458 1.157 0.650 0.947 0.789 CB 1.698 20 residues pruned to eliminate duplicates Z: 6 5.938 1.701 0.808 0.470 0.800 0.600 C 1.112 6 residues pruned to eliminate duplicates Z: 19 40.114 2.414 1.107 0.628 0.833 0.611 CA 1.978 19 residues pruned to eliminate duplicates Z: 43 35.659 2.185 0.959 0.471 0.857 0.595 CB 1.545 12 residues pruned to eliminate duplicates Z: 12 27.859 2.056 1.130 0.660 1.000 0.636 CB 1.653 12 residues pruned to eliminate duplicates Z: 23 36.003 2.264 1.000 0.586 0.955 0.591 CB 1.635 23 residues pruned to eliminate duplicates Z: 34 47.868 2.410 1.139 0.538 0.939 0.515 CB 1.657 34 residues pruned to eliminate duplicates Z: 20 40.748 2.379 1.122 0.587 0.947 0.684 CB 1.798 20 residues pruned to eliminate duplicates Z: 88 107.204 2.483 1.348 0.673 0.966 0.736 CB 1.741 88 residues pruned to eliminate duplicates Z: 25 49.229 2.403 1.327 0.630 0.875 0.625 CB 1.817 25 residues pruned to eliminate duplicates Z: 21 48.758 2.406 1.368 0.661 0.950 0.750 CB 1.735 21 residues pruned to eliminate duplicates Z: 22 43.318 2.326 1.215 0.621 0.952 0.667 CB 1.718 22 residues pruned to eliminate duplicates Z: 81 103.647 2.543 1.213 0.663 0.950 0.762 CB 1.864 81 residues pruned to eliminate duplicates Z: 19 45.663 2.492 1.141 0.651 0.944 0.778 CB 1.855 19 residues pruned to eliminate duplicates Z: 49 67.097 2.468 1.210 0.590 0.938 0.750 CB 1.737 49 residues pruned to eliminate duplicates 90 residues left after pruning, divided into chains as follows: A: 90 CC for partial structure against native data = 49.95 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.774, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.896, Connect. = 0.809 for dens.mod. cycle 2 = 0.300, Contrast = 1.084, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 1.126, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 1.157, Connect. = 0.834 for dens.mod. cycle 5 = 0.300, Contrast = 1.170, Connect. = 0.835 for dens.mod. cycle 6 = 0.300, Contrast = 1.181, Connect. = 0.837 for dens.mod. cycle 7 = 0.300, Contrast = 1.185, Connect. = 0.837 for dens.mod. cycle 8 = 0.300, Contrast = 1.189, Connect. = 0.838 for dens.mod. cycle 9 = 0.300, Contrast = 1.190, Connect. = 0.838 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 534 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 105 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 44.059 2.501 1.216 0.884 0.846 0.615 CB 1.882 B: 18 41.578 2.215 1.302 0.901 1.000 0.765 CB 1.412 C: 22 41.646 2.359 1.156 0.642 0.905 0.619 CB 1.729 D: 14 29.296 2.335 0.821 0.904 1.000 0.769 CB 1.361 E: 10 18.726 2.295 0.650 0.751 0.778 0.778 CA 1.695 10 residues pruned to eliminate duplicates F: 13 41.185 2.548 1.196 0.890 0.833 0.833 CB 1.834 14 residues pruned to eliminate duplicates G: 13 48.018 2.459 1.330 0.837 1.000 0.667 CB 1.810 14 residues pruned to eliminate duplicates H: 87 93.252 2.469 1.163 0.659 0.953 0.767 CB 1.705 64 residues pruned to eliminate duplicates I: 86 91.398 2.499 1.158 0.658 0.918 0.765 CB 1.730 86 residues pruned to eliminate duplicates J: 14 44.135 2.483 0.883 0.917 1.000 0.846 CA 1.847 14 residues pruned to eliminate duplicates K: 18 38.420 2.211 1.118 0.919 1.000 0.765 CB 1.402 20 residues pruned to eliminate duplicates L: 13 47.401 2.510 1.287 0.896 1.000 0.750 CB 1.707 13 residues pruned to eliminate duplicates M: 9 34.097 2.346 1.219 0.825 1.000 0.875 CA 1.748 13 residues pruned to eliminate duplicates N: 8 25.011 2.335 0.645 0.859 1.000 1.000 CA 1.811 8 residues pruned to eliminate duplicates O: 12 43.683 2.651 0.838 0.922 0.909 0.818 CA 2.091 12 residues pruned to eliminate duplicates P: 17 36.085 2.224 1.162 0.936 0.938 0.812 CB 1.394 17 residues pruned to eliminate duplicates Q: 65 83.585 2.463 1.280 0.675 0.938 0.781 CB 1.689 65 residues pruned to eliminate duplicates R: 85 95.782 2.510 1.114 0.676 0.964 0.786 CB 1.737 85 residues pruned to eliminate duplicates S: 18 35.443 2.186 0.942 0.907 1.000 0.765 CB 1.439 18 residues pruned to eliminate duplicates T: 19 35.173 2.161 1.061 0.915 1.000 0.778 CB 1.316 19 residues pruned to eliminate duplicates U: 12 30.308 2.543 0.678 0.930 1.000 0.909 CB 1.498 12 residues pruned to eliminate duplicates V: 12 47.011 2.660 1.458 0.910 0.818 0.727 CB 1.879 12 residues pruned to eliminate duplicates W: 86 84.077 2.461 1.056 0.640 0.918 0.718 CB 1.724 86 residues pruned to eliminate duplicates X: 20 45.531 2.398 1.226 0.730 0.947 0.737 CB 1.680 17 residues pruned to eliminate duplicates Y: 18 35.646 2.222 1.010 0.888 1.000 0.882 CB 1.395 18 residues pruned to eliminate duplicates Z: 10 31.943 2.252 1.170 0.844 1.000 0.889 CA 1.622 12 residues pruned to eliminate duplicates Z: 87 89.410 2.467 1.080 0.639 0.953 0.686 CB 1.729 87 residues pruned to eliminate duplicates Z: 22 39.887 2.308 0.966 0.625 1.000 0.619 CB 1.705 22 residues pruned to eliminate duplicates Z: 86 94.613 2.486 1.157 0.655 0.965 0.753 CB 1.718 86 residues pruned to eliminate duplicates Z: 25 27.282 2.302 0.762 0.580 0.750 0.542 CB 1.695 25 residues pruned to eliminate duplicates Z: 18 35.057 2.198 0.895 0.907 1.000 0.765 CB 1.451 18 residues pruned to eliminate duplicates Z: 87 91.893 2.466 1.160 0.651 0.953 0.698 CB 1.696 87 residues pruned to eliminate duplicates Z: 87 95.216 2.489 1.184 0.639 0.965 0.779 CB 1.719 87 residues pruned to eliminate duplicates Z: 14 49.094 2.517 1.167 0.917 0.923 0.846 CB 1.909 14 residues pruned to eliminate duplicates Z: 14 38.352 2.340 1.067 0.868 1.000 0.692 CA 1.607 14 residues pruned to eliminate duplicates Z: 18 28.958 2.208 0.548 0.915 1.000 0.882 CB 1.452 18 residues pruned to eliminate duplicates Z: 53 66.262 2.509 1.083 0.599 0.942 0.635 CB 1.698 53 residues pruned to eliminate duplicates Z: 14 38.912 2.211 1.239 0.720 0.923 0.538 CB 1.936 14 residues pruned to eliminate duplicates Z: 12 58.409 2.665 1.724 0.924 0.909 0.727 CB 1.873 12 residues pruned to eliminate duplicates Z: 13 32.120 2.431 0.988 0.863 0.917 0.583 CB 1.536 13 residues pruned to eliminate duplicates Z: 19 29.806 2.123 0.724 0.900 0.944 0.889 CB 1.452 19 residues pruned to eliminate duplicates Z: 14 37.261 2.256 1.500 0.862 1.000 0.615 CB 1.345 14 residues pruned to eliminate duplicates Z: 77 90.343 2.445 1.223 0.659 0.961 0.737 CB 1.712 75 residues pruned to eliminate duplicates Z: 41 60.459 2.426 1.009 0.690 0.950 0.725 CB 1.736 41 residues pruned to eliminate duplicates Z: 19 30.828 2.092 0.718 0.893 1.000 0.889 CB 1.451 19 residues pruned to eliminate duplicates Z: 10 21.922 1.985 0.746 0.829 1.000 0.889 CA 1.586 10 residues pruned to eliminate duplicates Z: 81 96.169 2.495 1.244 0.653 0.925 0.738 CB 1.801 83 residues pruned to eliminate duplicates Z: 51 69.896 2.467 1.266 0.608 0.920 0.720 CB 1.735 51 residues pruned to eliminate duplicates Z: 18 33.401 2.214 0.824 0.910 1.000 0.824 CB 1.422 18 residues pruned to eliminate duplicates Z: 51 87.376 2.523 1.272 0.731 0.980 0.740 CB 1.787 50 residues pruned to eliminate duplicates Z: 13 20.996 2.375 0.948 0.606 0.833 0.583 CB 1.421 13 residues pruned to eliminate duplicates Z: 18 31.983 2.154 0.819 0.878 1.000 0.882 CB 1.436 19 residues pruned to eliminate duplicates Z: 36 48.460 2.398 0.973 0.594 0.943 0.600 CB 1.679 36 residues pruned to eliminate duplicates Z: 11 30.767 2.065 1.552 0.797 1.000 0.700 CB 1.423 12 residues pruned to eliminate duplicates Z: 18 33.689 2.215 0.844 0.903 1.000 1.000 CB 1.425 18 residues pruned to eliminate duplicates Z: 12 21.861 2.303 0.895 0.576 0.818 0.545 CB 1.715 12 residues pruned to eliminate duplicates Z: 19 37.732 2.113 1.096 0.906 1.000 0.778 CB 1.428 19 residues pruned to eliminate duplicates Z: 49 70.880 2.544 1.104 0.617 0.979 0.708 CB 1.748 49 residues pruned to eliminate duplicates 8 1.385 1.634 0.432 0.089 0.429 0.286 CB 0.886 ? Z: 66 85.025 2.514 1.113 0.677 0.938 0.708 CB 1.797 66 residues pruned to eliminate duplicates Z: 23 38.391 2.393 1.117 0.548 0.864 0.773 CB 1.784 23 residues pruned to eliminate duplicates Z: 6 5.399 2.003 -0.178 0.530 1.000 0.600 CB 1.422 Z: 18 33.176 2.196 0.818 0.913 1.000 0.941 CB 1.426 18 residues pruned to eliminate duplicates Z: 6 3.061 1.419 0.793 0.620 0.800 0.400 N 0.600 Z: 33 73.080 2.569 1.443 0.689 0.938 0.688 CB 1.846 33 residues pruned to eliminate duplicates Z: 9 12.762 1.971 1.018 0.587 0.875 0.625 CB 1.192 Z: 12 38.001 2.470 0.894 0.893 1.000 0.818 CB 1.758 12 residues pruned to eliminate duplicates Z: 21 57.690 2.620 1.103 0.689 1.000 0.800 CB 1.969 21 residues pruned to eliminate duplicates Z: 23 49.724 2.522 1.238 0.581 0.955 0.773 CB 1.821 23 residues pruned to eliminate duplicates Z: 7 4.491 1.761 0.161 0.638 0.833 0.500 CB 0.946 Z: 17 32.830 2.150 0.771 0.931 1.000 0.938 CB 1.507 17 residues pruned to eliminate duplicates Z: 11 20.917 2.089 1.037 0.642 0.800 0.500 CA 1.702 11 residues pruned to eliminate duplicates Z: 10 29.056 2.230 1.385 0.802 0.889 0.778 CB 1.573 10 residues pruned to eliminate duplicates Z: 13 10.784 2.099 0.419 0.531 0.833 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 23 26.386 2.216 0.720 0.484 0.909 0.591 CB 1.650 23 residues pruned to eliminate duplicates Z: 13 8.689 2.100 0.423 0.277 0.750 0.417 CA 1.440 13 residues pruned to eliminate duplicates Z: 42 71.851 2.469 1.202 0.682 0.976 0.756 CB 1.790 42 residues pruned to eliminate duplicates Z: 6 2.614 1.692 -0.035 0.358 0.800 0.600 CB 1.044 Z: 18 26.321 2.094 0.802 0.911 0.941 0.588 CB 1.274 18 residues pruned to eliminate duplicates Z: 14 32.699 2.104 1.108 0.918 1.000 0.769 CB 1.442 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 32.999 2.143 0.882 0.902 1.000 0.944 CB 1.376 19 residues pruned to eliminate duplicates Z: 68 77.951 2.465 1.102 0.645 0.955 0.716 CB 1.680 68 residues pruned to eliminate duplicates Z: 87 93.446 2.475 1.140 0.657 0.953 0.721 CB 1.724 87 residues pruned to eliminate duplicates Z: 56 88.993 2.566 1.244 0.687 0.982 0.764 CB 1.789 56 residues pruned to eliminate duplicates Z: 65 85.974 2.544 1.148 0.687 0.953 0.672 CB 1.738 65 residues pruned to eliminate duplicates Z: 87 97.130 2.513 1.193 0.655 0.942 0.709 CB 1.748 87 residues pruned to eliminate duplicates Z: 40 59.451 2.372 1.075 0.688 0.974 0.718 CB 1.671 40 residues pruned to eliminate duplicates Z: 87 90.060 2.499 1.054 0.663 0.953 0.709 CB 1.706 87 residues pruned to eliminate duplicates Z: 67 88.463 2.514 1.166 0.676 0.970 0.742 CB 1.754 67 residues pruned to eliminate duplicates Z: 64 89.597 2.556 1.168 0.684 0.968 0.746 CB 1.777 64 residues pruned to eliminate duplicates Z: 18 35.264 2.229 0.876 0.911 1.000 0.882 CB 1.450 18 residues pruned to eliminate duplicates Z: 66 89.330 2.535 1.213 0.684 0.954 0.723 CB 1.749 66 residues pruned to eliminate duplicates Z: 86 92.294 2.505 1.116 0.655 0.941 0.741 CB 1.737 86 residues pruned to eliminate duplicates Z: 60 77.394 2.476 1.114 0.675 0.932 0.729 CB 1.757 60 residues pruned to eliminate duplicates Z: 86 95.714 2.496 1.104 0.676 0.965 0.753 CB 1.743 85 residues pruned to eliminate duplicates Z: 19 37.569 2.135 0.987 0.918 1.000 0.722 CB 1.472 19 residues pruned to eliminate duplicates Z: 41 50.316 2.346 0.946 0.667 0.950 0.800 CB 1.571 41 residues pruned to eliminate duplicates Z: 87 94.118 2.487 1.105 0.659 0.953 0.686 CB 1.755 87 residues pruned to eliminate duplicates Z: 86 95.571 2.503 1.177 0.655 0.953 0.694 CB 1.729 86 residues pruned to eliminate duplicates Z: 66 92.116 2.532 1.209 0.672 0.985 0.708 CB 1.770 66 residues pruned to eliminate duplicates Z: 42 76.446 2.650 1.302 0.578 0.951 0.683 CB 1.909 42 residues pruned to eliminate duplicates Z: 39 66.480 2.411 1.165 0.705 0.974 0.737 CB 1.760 39 residues pruned to eliminate duplicates Z: 37 66.506 2.471 1.166 0.718 0.944 0.750 CB 1.801 37 residues pruned to eliminate duplicates Z: 66 89.218 2.529 1.157 0.681 0.969 0.723 CB 1.773 66 residues pruned to eliminate duplicates Z: 86 95.529 2.491 1.128 0.666 0.976 0.741 CB 1.718 86 residues pruned to eliminate duplicates Z: 41 67.357 2.401 1.289 0.672 0.975 0.700 CB 1.695 41 residues pruned to eliminate duplicates Z: 86 90.978 2.464 1.122 0.633 0.976 0.682 CB 1.706 86 residues pruned to eliminate duplicates Z: 64 94.712 2.572 1.172 0.689 0.984 0.714 CB 1.826 64 residues pruned to eliminate duplicates Z: 88 80.304 2.444 0.913 0.650 0.943 0.759 CB 1.699 88 residues pruned to eliminate duplicates Z: 86 99.267 2.511 1.157 0.678 0.976 0.718 CB 1.729 86 residues pruned to eliminate duplicates Z: 37 68.491 2.476 1.150 0.720 0.972 0.833 CB 1.808 37 residues pruned to eliminate duplicates Z: 89 91.305 2.477 1.109 0.645 0.943 0.705 CB 1.726 89 residues pruned to eliminate duplicates Z: 69 81.043 2.466 1.091 0.662 0.956 0.706 CB 1.716 69 residues pruned to eliminate duplicates Z: 84 89.840 2.468 1.098 0.652 0.952 0.687 CB 1.736 84 residues pruned to eliminate duplicates Z: 66 88.883 2.529 1.067 0.700 0.985 0.723 CB 1.785 66 residues pruned to eliminate duplicates Z: 86 96.070 2.510 1.109 0.654 0.976 0.671 CB 1.747 86 residues pruned to eliminate duplicates Z: 87 103.632 2.493 1.207 0.678 0.977 0.721 CB 1.765 87 residues pruned to eliminate duplicates Z: 33 55.892 2.580 1.048 0.616 0.969 0.719 CB 1.729 33 residues pruned to eliminate duplicates Z: 65 89.338 2.542 1.155 0.671 0.984 0.688 CB 1.769 65 residues pruned to eliminate duplicates Z: 64 68.560 2.449 0.951 0.658 0.952 0.714 CB 1.639 64 residues pruned to eliminate duplicates Z: 67 90.972 2.523 1.175 0.696 0.970 0.697 CB 1.760 67 residues pruned to eliminate duplicates Z: 49 73.090 2.526 1.150 0.650 0.979 0.729 CB 1.725 49 residues pruned to eliminate duplicates Z: 72 97.232 2.541 1.263 0.658 0.944 0.775 CB 1.837 72 residues pruned to eliminate duplicates Z: 66 88.120 2.541 1.115 0.686 0.969 0.785 CB 1.769 66 residues pruned to eliminate duplicates Z: 89 85.666 2.437 1.089 0.647 0.943 0.727 CB 1.658 89 residues pruned to eliminate duplicates Z: 89 84.225 2.448 1.042 0.632 0.932 0.705 CB 1.703 89 residues pruned to eliminate duplicates Z: 52 62.361 2.545 1.035 0.570 0.902 0.608 CB 1.746 52 residues pruned to eliminate duplicates Z: 34 47.285 2.475 1.020 0.569 0.909 0.667 CB 1.694 34 residues pruned to eliminate duplicates Z: 89 84.667 2.431 1.016 0.667 0.955 0.750 CB 1.653 89 residues pruned to eliminate duplicates Z: 88 83.702 2.432 1.040 0.633 0.954 0.724 CB 1.673 88 residues pruned to eliminate duplicates Z: 87 96.623 2.485 1.160 0.664 0.977 0.698 CB 1.708 87 residues pruned to eliminate duplicates Z: 87 89.951 2.490 1.032 0.668 0.953 0.733 CB 1.722 87 residues pruned to eliminate duplicates Z: 30 61.508 2.596 1.105 0.660 1.000 0.690 CB 1.801 30 residues pruned to eliminate duplicates Z: 72 83.289 2.438 1.192 0.646 0.944 0.704 CB 1.710 72 residues pruned to eliminate duplicates Z: 53 61.426 2.508 0.992 0.591 0.904 0.673 CB 1.730 53 residues pruned to eliminate duplicates Z: 85 96.898 2.520 1.167 0.659 0.952 0.726 CB 1.754 85 residues pruned to eliminate duplicates Z: 51 70.016 2.512 1.115 0.632 0.960 0.640 CB 1.716 51 residues pruned to eliminate duplicates Z: 45 49.212 2.359 1.126 0.546 0.909 0.545 CB 1.556 45 residues pruned to eliminate duplicates Z: 66 97.622 2.535 1.291 0.699 0.969 0.815 CB 1.795 66 residues pruned to eliminate duplicates Z: 88 91.548 2.477 1.088 0.655 0.954 0.747 CB 1.723 88 residues pruned to eliminate duplicates Z: 83 102.926 2.543 1.219 0.677 0.963 0.756 CB 1.776 83 residues pruned to eliminate duplicates Z: 85 100.482 2.523 1.236 0.646 0.964 0.690 CB 1.759 85 residues pruned to eliminate duplicates Z: 34 58.692 2.533 1.359 0.570 0.909 0.636 CB 1.758 34 residues pruned to eliminate duplicates Z: 87 86.364 2.499 1.058 0.653 0.930 0.756 CB 1.689 87 residues pruned to eliminate duplicates Z: 68 91.787 2.505 1.234 0.678 0.970 0.761 CB 1.754 68 residues pruned to eliminate duplicates Z: 54 54.943 2.327 1.113 0.549 0.906 0.679 CB 1.616 54 residues pruned to eliminate duplicates Z: 85 96.092 2.518 1.160 0.668 0.940 0.762 CB 1.755 85 residues pruned to eliminate duplicates Z: 52 74.007 2.512 1.351 0.588 0.922 0.686 CB 1.750 52 residues pruned to eliminate duplicates Z: 20 33.477 2.367 1.010 0.527 0.842 0.579 CB 1.868 20 residues pruned to eliminate duplicates Z: 86 93.390 2.486 1.175 0.649 0.953 0.718 CB 1.711 86 residues pruned to eliminate duplicates Z: 54 65.968 2.488 1.221 0.565 0.906 0.623 CB 1.700 54 residues pruned to eliminate duplicates Z: 87 86.141 2.459 1.091 0.637 0.942 0.756 CB 1.687 87 residues pruned to eliminate duplicates Z: 17 19.728 2.201 1.044 0.444 0.875 0.688 CB 1.328 17 residues pruned to eliminate duplicates Z: 21 41.496 2.388 1.041 0.659 1.000 0.750 CB 1.642 21 residues pruned to eliminate duplicates Z: 19 43.344 2.480 1.069 0.663 0.944 0.667 CB 1.812 17 residues pruned to eliminate duplicates Z: 12 18.183 2.179 0.786 0.594 0.909 0.636 CB 1.417 12 residues pruned to eliminate duplicates Z: 21 44.042 2.353 1.264 0.667 0.950 0.600 CB 1.667 20 residues pruned to eliminate duplicates Z: 9 32.261 2.332 1.021 0.866 1.000 0.375 CA 1.772 9 residues pruned to eliminate duplicates Z: 80 102.119 2.545 1.256 0.679 0.924 0.759 CB 1.837 80 residues pruned to eliminate duplicates Z: 20 43.917 2.408 1.227 0.635 0.947 0.579 CB 1.747 21 residues pruned to eliminate duplicates Z: 9 34.468 2.364 1.476 0.801 0.875 0.750 CA 1.829 11 residues pruned to eliminate duplicates Z: 10 35.512 2.265 1.308 0.832 1.000 0.667 CB 1.700 10 residues pruned to eliminate duplicates Z: 22 34.912 2.322 1.072 0.600 0.857 0.619 CB 1.679 22 residues pruned to eliminate duplicates Z: 20 46.425 2.460 1.178 0.656 0.947 0.737 CB 1.815 20 residues pruned to eliminate duplicates Z: 21 45.244 2.398 1.232 0.690 0.900 0.700 CB 1.764 21 residues pruned to eliminate duplicates Z: 23 42.773 2.279 1.122 0.603 1.000 0.545 CB 1.710 23 residues pruned to eliminate duplicates Z: 52 70.447 2.467 1.378 0.590 0.941 0.667 CB 1.640 52 residues pruned to eliminate duplicates Z: 23 39.763 2.238 1.255 0.582 1.000 0.727 CB 1.552 23 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 84 CC for partial structure against native data = 50.14 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.793, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.914, Connect. = 0.808 for dens.mod. cycle 2 = 0.300, Contrast = 1.103, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 1.142, Connect. = 0.831 for dens.mod. cycle 4 = 0.300, Contrast = 1.172, Connect. = 0.833 for dens.mod. cycle 5 = 0.300, Contrast = 1.183, Connect. = 0.835 for dens.mod. cycle 6 TimeTaking 49.42