null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:45:04 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: ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.ins Phases from ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.phi Native data from ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.hkl Listing output to ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.lst Phases output to ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.phs Poly-Ala trace output to ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 12845 Reflections read from file ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.phi 12845 Reflections read from file ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.hkl 12845 Unique data, highest resolution = 1.950 Angstroms Anisotropic scaling: intensities multiplied by 0.000044h^2 +0.000225k^2 -0.000028l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.150 and 0 in range 2.150 > d > 1.950 added Density sharpening factor set to 0.82 Fourier grid = 64 x 128 x 39 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|> = 0.737 = 0.300, Contrast = 0.221, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.436, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.670, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.758, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.768, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.774, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.777, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.777, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.777, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 599 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 144 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 42.019 2.166 1.004 0.912 0.909 0.682 CB 1.608 B: 23 46.459 2.175 1.315 0.952 1.000 0.636 CB 1.355 C: 23 36.028 2.132 0.775 0.907 0.909 0.773 CB 1.586 23 residues pruned to eliminate duplicates D: 22 36.360 2.244 0.799 0.933 1.000 0.952 CB 1.371 22 residues pruned to eliminate duplicates E: 21 38.939 2.218 0.853 0.896 0.950 0.800 CA 1.597 21 residues pruned to eliminate duplicates F: 23 34.847 2.089 0.773 0.891 0.955 0.773 CB 1.510 24 residues pruned to eliminate duplicates G: 22 38.711 2.201 0.933 0.928 0.905 0.857 CB 1.537 22 residues pruned to eliminate duplicates H: 29 43.036 2.149 0.877 0.914 0.964 0.571 CB 1.479 I: 22 46.025 2.248 1.317 0.945 1.000 0.667 CB 1.335 22 residues pruned to eliminate duplicates J: 28 42.856 2.170 0.806 0.929 1.000 0.630 CB 1.473 28 residues pruned to eliminate duplicates K: 23 35.922 2.141 0.852 0.946 1.000 1.000 CB 1.335 23 residues pruned to eliminate duplicates L: 31 42.459 2.040 0.905 0.929 0.967 0.600 CB 1.443 29 residues pruned to eliminate duplicates M: 23 43.194 2.213 1.197 0.939 1.000 0.818 CB 1.316 23 residues pruned to eliminate duplicates N: 22 42.551 2.221 0.934 0.912 0.952 0.952 CB 1.608 22 residues pruned to eliminate duplicates O: 22 35.033 2.172 0.702 0.934 0.952 0.952 CA 1.514 22 residues pruned to eliminate duplicates P: 24 40.190 2.100 1.123 0.918 1.000 0.565 CB 1.326 24 residues pruned to eliminate duplicates Q: 23 40.906 2.197 1.083 0.947 1.000 0.727 CB 1.317 23 residues pruned to eliminate duplicates R: 20 35.522 2.142 0.874 0.918 1.000 0.684 CB 1.432 20 residues pruned to eliminate duplicates S: 23 42.688 2.162 1.088 0.895 0.909 0.727 CB 1.589 23 residues pruned to eliminate duplicates T: 30 37.523 2.110 0.629 0.923 1.000 0.724 CB 1.424 30 residues pruned to eliminate duplicates U: 23 47.036 2.163 1.264 0.895 0.909 0.500 CB 1.615 23 residues pruned to eliminate duplicates V: 30 48.613 2.152 1.023 0.930 1.000 0.690 CB 1.450 31 residues pruned to eliminate duplicates W: 30 38.647 2.128 0.642 0.932 1.000 0.724 CB 1.434 30 residues pruned to eliminate duplicates X: 22 28.911 2.216 0.471 0.947 1.000 0.905 CB 1.337 22 residues pruned to eliminate duplicates Y: 12 27.460 2.242 0.769 0.914 0.909 0.727 CA 1.624 Z: 22 40.429 2.258 0.992 0.946 1.000 0.857 CB 1.356 22 residues pruned to eliminate duplicates Z: 23 39.320 2.186 1.019 0.948 1.000 0.682 CB 1.312 23 residues pruned to eliminate duplicates Z: 23 40.982 2.171 1.167 0.938 1.000 0.727 CB 1.291 23 residues pruned to eliminate duplicates Z: 14 24.417 2.037 0.694 0.892 1.000 0.769 CA 1.410 13 residues pruned to eliminate duplicates Z: 26 36.893 2.013 0.891 0.828 0.920 0.640 CB 1.586 26 residues pruned to eliminate duplicates Z: 28 48.456 2.167 1.018 0.924 1.000 0.593 CB 1.497 29 residues pruned to eliminate duplicates Z: 23 35.418 2.121 0.715 0.911 0.955 0.864 CA 1.542 22 residues pruned to eliminate duplicates Z: 23 35.419 2.155 0.733 0.953 1.000 1.000 CB 1.391 23 residues pruned to eliminate duplicates Z: 14 20.233 2.032 0.609 0.871 0.923 0.769 CA 1.357 14 residues pruned to eliminate duplicates Z: 30 35.814 2.108 0.540 0.908 1.000 0.690 CB 1.455 29 residues pruned to eliminate duplicates Z: 30 38.157 2.119 0.797 0.897 0.966 0.552 CB 1.380 30 residues pruned to eliminate duplicates Z: 29 44.293 2.166 0.803 0.935 1.000 0.821 CB 1.494 29 residues pruned to eliminate duplicates Z: 13 24.296 2.114 0.847 0.864 0.917 0.667 CA 1.436 14 residues pruned to eliminate duplicates Z: 23 42.027 2.145 1.241 0.927 0.955 0.727 CB 1.368 23 residues pruned to eliminate duplicates Z: 14 22.940 2.045 0.820 0.901 0.846 0.692 CA 1.442 13 residues pruned to eliminate duplicates Z: 30 37.821 2.126 0.659 0.907 1.000 0.724 CB 1.415 30 residues pruned to eliminate duplicates Z: 12 20.666 2.081 0.751 0.830 0.909 0.818 CA 1.415 12 residues pruned to eliminate duplicates Z: 23 48.523 2.149 1.200 0.900 0.955 0.545 CB 1.638 23 residues pruned to eliminate duplicates Z: 29 38.065 2.085 0.701 0.908 1.000 0.786 CB 1.440 29 residues pruned to eliminate duplicates Z: 30 40.706 2.085 0.771 0.945 1.000 0.759 CB 1.417 30 residues pruned to eliminate duplicates Z: 11 23.693 2.252 0.803 0.848 0.800 0.600 CA 1.710 11 residues pruned to eliminate duplicates Z: 22 51.625 2.221 1.255 0.915 0.952 0.762 CB 1.669 22 residues pruned to eliminate duplicates Z: 21 19.528 1.931 0.614 0.658 0.950 0.650 CB 1.274 Z: 31 43.214 2.085 0.856 0.897 1.000 0.567 CB 1.459 30 residues pruned to eliminate duplicates Z: 28 45.107 2.067 0.913 0.946 1.000 0.741 CB 1.518 28 residues pruned to eliminate duplicates Z: 13 27.244 2.086 0.769 0.899 1.000 0.917 CA 1.523 14 residues pruned to eliminate duplicates Z: 17 23.098 1.889 0.906 0.914 1.000 0.625 CB 1.134 Z: 17 22.536 1.867 1.019 0.870 0.938 0.875 CB 1.163 17 residues pruned to eliminate duplicates Z: 29 39.251 2.145 0.700 0.920 0.964 0.714 CB 1.487 29 residues pruned to eliminate duplicates Z: 23 42.216 2.192 1.109 0.953 1.000 0.591 CB 1.340 22 residues pruned to eliminate duplicates Z: 14 25.131 2.103 0.785 0.865 0.923 0.769 CA 1.473 14 residues pruned to eliminate duplicates Z: 23 29.684 2.104 0.633 0.917 0.955 0.955 CB 1.362 23 residues pruned to eliminate duplicates Z: 16 19.886 1.930 0.742 0.909 0.933 0.933 CB 1.161 16 residues pruned to eliminate duplicates Z: 15 21.828 1.989 0.634 0.791 0.929 0.786 CA 1.497 15 residues pruned to eliminate duplicates Z: 30 38.360 2.118 0.705 0.916 1.000 0.724 CB 1.393 30 residues pruned to eliminate duplicates Z: 21 44.496 2.262 0.896 0.920 0.950 0.950 CA 1.719 21 residues pruned to eliminate duplicates Z: 16 22.625 1.915 0.757 0.891 1.000 0.733 CB 1.248 17 residues pruned to eliminate duplicates Z: 16 22.755 1.911 0.907 0.886 1.000 0.667 CB 1.163 15 residues pruned to eliminate duplicates Z: 30 41.676 2.152 0.886 0.889 0.966 0.517 CB 1.422 30 residues pruned to eliminate duplicates Z: 23 48.957 2.139 1.370 0.934 0.909 0.818 CB 1.580 23 residues pruned to eliminate duplicates Z: 25 38.730 2.132 1.031 0.800 0.875 0.750 CB 1.606 25 residues pruned to eliminate duplicates Z: 14 24.039 2.087 0.858 0.851 0.846 0.615 CB 1.505 14 residues pruned to eliminate duplicates Z: 29 44.189 2.148 0.784 0.931 1.000 0.786 CB 1.522 29 residues pruned to eliminate duplicates Z: 29 39.091 2.136 0.691 0.920 1.000 0.607 CB 1.440 29 residues pruned to eliminate duplicates Z: 24 35.077 2.050 0.815 0.856 0.957 0.870 CB 1.515 24 residues pruned to eliminate duplicates Z: 16 23.892 1.967 0.751 0.922 1.000 0.933 CB 1.260 17 residues pruned to eliminate duplicates Z: 16 22.300 1.898 0.725 0.926 1.000 0.867 CB 1.233 16 residues pruned to eliminate duplicates Z: 6 9.242 1.546 1.080 0.654 1.000 0.800 CA 1.113 Z: 17 20.435 1.868 0.804 0.895 0.938 0.812 CB 1.159 17 residues pruned to eliminate duplicates Z: 8 15.482 1.956 0.790 0.754 1.000 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 7 6.371 1.462 0.684 0.762 0.833 0.833 CA 1.005 7 residues pruned to eliminate duplicates Z: 23 46.772 2.132 1.197 0.893 0.955 0.318 CB 1.601 23 residues pruned to eliminate duplicates Z: 24 29.423 2.039 0.723 0.950 1.000 0.826 CB 1.204 24 residues pruned to eliminate duplicates Z: 7 5.611 1.375 0.541 0.773 0.833 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 51 43.908 2.054 0.760 0.772 0.920 0.660 CB 1.468 52 residues pruned to eliminate duplicates Z: 7 10.264 2.009 0.423 0.761 1.000 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 17 18.314 1.881 0.758 0.908 0.938 0.812 CB 1.049 17 residues pruned to eliminate duplicates Z: 30 40.933 2.088 0.817 0.912 1.000 0.793 CB 1.418 30 residues pruned to eliminate duplicates Z: 47 46.138 2.094 0.798 0.907 0.913 0.696 CB 1.405 71 residues pruned to eliminate duplicates Z: 26 20.987 1.783 0.733 0.820 0.920 0.800 CB 1.119 24 residues pruned to eliminate duplicates Z: 17 18.547 1.840 0.680 0.829 1.000 0.875 CB 1.128 17 residues pruned to eliminate duplicates Z: 13 9.935 1.693 0.589 0.727 0.917 0.667 CB 0.948 13 residues pruned to eliminate duplicates Z: 9 8.599 1.692 0.325 0.794 1.000 0.750 CB 1.048 9 residues pruned to eliminate duplicates Z: 10 11.172 1.656 0.835 0.830 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 26 21.284 1.782 0.661 0.820 1.000 0.720 CB 1.090 26 residues pruned to eliminate duplicates Z: 23 29.274 2.124 0.528 0.940 1.000 0.955 CB 1.336 Z: 11 7.832 1.660 0.264 0.799 1.000 0.800 CB 0.909 11 residues pruned to eliminate duplicates Z: 27 22.340 1.740 0.775 0.840 0.962 0.692 CB 1.100 27 residues pruned to eliminate duplicates Z: 10 10.358 1.734 0.532 0.704 0.889 0.778 CA 1.215 10 residues pruned to eliminate duplicates Z: 11 7.849 1.617 0.330 0.770 0.800 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 46 48.206 2.147 0.738 0.827 0.978 0.800 CB 1.485 45 residues pruned to eliminate duplicates Z: 13 25.608 2.098 0.848 0.880 0.917 0.917 CA 1.508 13 residues pruned to eliminate duplicates Z: 9 7.059 1.726 0.656 0.662 0.625 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 30 35.253 2.077 0.512 0.941 1.000 0.759 CB 1.446 30 residues pruned to eliminate duplicates Z: 21 37.266 2.164 1.080 0.876 0.900 0.650 CB 1.495 21 residues pruned to eliminate duplicates Z: 23 35.415 2.117 1.077 0.919 0.955 0.591 CB 1.268 23 residues pruned to eliminate duplicates Z: 36 27.724 1.961 0.743 0.697 0.886 0.657 CB 1.293 46 residues pruned to eliminate duplicates Z: 30 35.769 2.113 0.538 0.907 1.000 0.862 CB 1.453 30 residues pruned to eliminate duplicates Z: 29 34.533 2.146 0.637 0.915 0.964 0.679 CB 1.361 29 residues pruned to eliminate duplicates Z: 31 35.300 2.033 0.764 0.884 0.933 0.733 CB 1.391 31 residues pruned to eliminate duplicates Z: 9 10.395 1.716 0.372 0.835 1.000 0.625 CB 1.170 9 residues pruned to eliminate duplicates Z: 42 46.102 2.145 0.644 0.888 0.976 0.878 CB 1.508 42 residues pruned to eliminate duplicates Z: 13 18.948 2.019 0.510 0.857 0.917 0.750 CB 1.442 13 residues pruned to eliminate duplicates Z: 29 33.511 2.097 0.433 0.929 1.000 0.857 CB 1.475 29 residues pruned to eliminate duplicates Z: 11 11.381 1.731 0.518 0.806 1.000 0.600 CB 1.049 11 residues pruned to eliminate duplicates Z: 17 19.280 1.860 0.551 0.892 1.000 0.938 CB 1.201 17 residues pruned to eliminate duplicates Z: 6 3.555 1.594 0.092 0.571 0.800 0.400 CB 1.066 Z: 25 17.029 1.869 0.610 0.591 0.833 0.583 CB 1.270 25 residues pruned to eliminate duplicates Z: 14 24.374 1.976 0.963 0.921 1.000 0.769 CB 1.226 14 residues pruned to eliminate duplicates Z: 13 26.891 2.029 0.858 0.918 1.000 0.917 CA 1.452 13 residues pruned to eliminate duplicates Z: 12 28.895 2.131 1.315 0.845 1.000 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 20 44.430 2.216 1.309 0.958 1.000 0.684 CB 1.366 20 residues pruned to eliminate duplicates Z: 12 22.617 1.941 1.201 0.800 0.909 0.545 CB 1.350 12 residues pruned to eliminate duplicates Z: 7 10.613 1.906 0.399 0.763 1.000 0.333 CB 1.287 7 residues pruned to eliminate duplicates Z: 8 8.280 1.521 0.662 0.731 0.857 0.286 CB 1.173 8 residues pruned to eliminate duplicates Z: 30 36.013 2.052 0.694 0.917 1.000 0.759 CB 1.358 30 residues pruned to eliminate duplicates Z: 10 10.351 1.601 0.729 0.802 0.889 0.778 CB 1.077 10 residues pruned to eliminate duplicates Z: 8 8.967 1.722 0.520 0.802 1.000 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 14 29.528 2.033 0.985 0.945 0.923 0.769 CA 1.522 14 residues pruned to eliminate duplicates Z: 39 35.811 1.942 0.802 0.765 0.974 0.632 CB 1.348 37 residues pruned to eliminate duplicates Z: 10 4.305 1.553 0.488 0.288 0.667 0.333 CB 1.183 Z: 7 4.240 1.564 -0.037 0.335 1.000 0.500 C 1.376 124 residues left after pruning, divided into chains as follows: A: 23 B: 51 C: 40 D: 10 CC for partial structure against native data = 41.60 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.728, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.740, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.743, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.746, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.746, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 644 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 140 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 47.341 2.234 1.096 0.909 0.909 0.909 CA 1.683 B: 23 43.952 2.208 1.031 0.879 0.909 0.773 CA 1.667 23 residues pruned to eliminate duplicates C: 30 43.108 2.174 0.939 0.898 0.931 0.586 CB 1.460 D: 23 38.671 2.214 0.862 0.888 0.864 0.773 CA 1.669 23 residues pruned to eliminate duplicates E: 23 38.857 2.209 0.744 0.906 0.955 0.955 CA 1.602 23 residues pruned to eliminate duplicates F: 20 41.041 2.256 1.103 0.941 1.000 0.632 CB 1.377 G: 22 40.496 2.262 0.652 0.925 0.952 0.905 CA 1.742 22 residues pruned to eliminate duplicates H: 30 42.930 2.216 0.806 0.915 0.966 0.552 CB 1.457 30 residues pruned to eliminate duplicates I: 29 51.881 2.208 1.054 0.922 1.000 0.500 CB 1.520 30 residues pruned to eliminate duplicates J: 20 39.868 2.260 1.042 0.941 1.000 0.842 CB 1.376 20 residues pruned to eliminate duplicates K: 41 58.205 2.210 0.929 0.872 0.975 0.725 CB 1.613 29 residues pruned to eliminate duplicates L: 21 51.712 2.344 1.065 0.888 0.950 0.600 CB 1.812 22 residues pruned to eliminate duplicates M: 20 37.632 2.234 1.082 0.939 0.947 0.842 CB 1.362 20 residues pruned to eliminate duplicates N: 22 44.261 2.284 1.097 0.924 0.857 0.476 CB 1.652 22 residues pruned to eliminate duplicates O: 20 36.299 2.246 1.028 0.928 0.947 0.895 CB 1.351 20 residues pruned to eliminate duplicates P: 19 38.736 2.270 1.169 0.948 0.944 0.778 CB 1.356 19 residues pruned to eliminate duplicates Q: 29 47.037 2.203 0.926 0.907 1.000 0.786 CB 1.489 29 residues pruned to eliminate duplicates R: 12 33.875 2.254 0.864 0.915 1.000 0.727 CA 1.718 13 residues pruned to eliminate duplicates S: 13 30.997 2.147 0.848 0.922 1.000 0.667 CA 1.586 12 residues pruned to eliminate duplicates T: 22 37.123 2.258 0.691 0.892 0.905 0.857 CA 1.685 21 residues pruned to eliminate duplicates U: 23 47.587 2.205 1.110 0.902 0.909 0.682 CA 1.710 23 residues pruned to eliminate duplicates V: 29 36.947 2.142 0.702 0.924 0.929 0.714 CB 1.449 29 residues pruned to eliminate duplicates W: 14 25.156 2.131 0.729 0.839 0.923 0.462 CA 1.532 14 residues pruned to eliminate duplicates X: 29 45.280 2.229 0.788 0.907 1.000 0.714 CB 1.526 29 residues pruned to eliminate duplicates Y: 22 35.542 2.135 0.952 0.946 1.000 0.905 CB 1.287 20 residues pruned to eliminate duplicates Z: 14 27.850 2.031 0.763 0.886 1.000 0.769 CB 1.556 13 residues pruned to eliminate duplicates Z: 30 38.875 2.157 0.735 0.927 0.931 0.621 CB 1.452 30 residues pruned to eliminate duplicates Z: 20 27.613 2.180 0.581 0.925 1.000 0.737 CB 1.289 20 residues pruned to eliminate duplicates Z: 20 30.689 2.249 0.728 0.918 0.947 0.895 CB 1.349 20 residues pruned to eliminate duplicates Z: 13 19.335 2.129 0.615 0.807 0.833 0.750 CA 1.490 13 residues pruned to eliminate duplicates Z: 20 56.007 2.372 1.308 0.938 0.947 0.316 CB 1.723 21 residues pruned to eliminate duplicates Z: 13 24.538 2.146 0.597 0.880 1.000 0.917 CA 1.498 13 residues pruned to eliminate duplicates Z: 28 42.615 2.243 0.653 0.912 1.000 0.778 CB 1.567 28 residues pruned to eliminate duplicates Z: 22 40.571 2.220 0.882 0.905 0.905 0.381 CB 1.667 23 residues pruned to eliminate duplicates Z: 30 35.657 2.159 0.714 0.875 0.897 0.586 CB 1.451 30 residues pruned to eliminate duplicates Z: 21 34.979 2.126 1.063 0.906 0.950 0.800 CB 1.335 21 residues pruned to eliminate duplicates Z: 39 46.407 2.135 0.905 0.783 0.921 0.684 CB 1.566 22 residues pruned to eliminate duplicates Z: 30 43.091 2.218 0.830 0.903 0.931 0.724 CB 1.510 29 residues pruned to eliminate duplicates Z: 23 44.200 2.204 0.966 0.894 0.955 0.864 CA 1.635 23 residues pruned to eliminate duplicates Z: 22 42.206 2.251 0.834 0.919 0.905 0.762 CA 1.738 22 residues pruned to eliminate duplicates Z: 22 31.709 2.141 0.728 0.924 1.000 0.905 CB 1.313 22 residues pruned to eliminate duplicates Z: 16 24.136 1.992 0.578 0.905 1.000 0.800 CB 1.411 Z: 22 33.329 2.121 0.893 0.951 1.000 0.905 CB 1.248 22 residues pruned to eliminate duplicates Z: 13 22.812 2.122 0.543 0.872 1.000 0.750 CA 1.466 13 residues pruned to eliminate duplicates Z: 24 45.239 2.123 1.083 0.872 0.913 0.435 CA 1.703 24 residues pruned to eliminate duplicates Z: 16 23.684 2.013 0.562 0.896 1.000 0.733 CB 1.392 16 residues pruned to eliminate duplicates Z: 25 18.374 1.840 0.569 0.565 0.917 0.667 CB 1.331 25 residues pruned to eliminate duplicates Z: 17 20.056 1.948 0.365 0.864 1.000 0.812 CB 1.383 17 residues pruned to eliminate duplicates Z: 18 16.794 1.882 0.335 0.814 0.941 0.706 CB 1.311 17 residues pruned to eliminate duplicates Z: 9 13.430 1.947 0.578 0.644 0.875 0.500 CB 1.544 9 residues pruned to eliminate duplicates Z: 28 41.993 2.189 0.795 0.925 1.000 0.815 CB 1.444 29 residues pruned to eliminate duplicates Z: 29 45.491 2.160 0.855 0.945 1.000 0.714 CB 1.485 29 residues pruned to eliminate duplicates Z: 30 43.975 2.213 0.974 0.914 0.897 0.586 CB 1.474 30 residues pruned to eliminate duplicates Z: 13 26.033 2.156 0.636 0.909 1.000 1.000 CA 1.512 15 residues pruned to eliminate duplicates Z: 6 6.181 1.662 0.457 0.502 0.800 0.600 O 1.424 Z: 18 20.857 1.891 0.605 0.855 0.941 0.529 CB 1.307 18 residues pruned to eliminate duplicates Z: 28 41.369 2.209 0.847 0.895 0.926 0.444 CB 1.511 28 residues pruned to eliminate duplicates Z: 14 23.316 2.079 0.848 0.859 0.846 0.615 CA 1.463 14 residues pruned to eliminate duplicates Z: 6 8.625 1.709 0.698 0.675 0.800 0.200 CB 1.415 6 residues pruned to eliminate duplicates Z: 29 43.790 2.182 0.811 0.910 1.000 0.607 CB 1.485 29 residues pruned to eliminate duplicates Z: 17 19.192 1.935 0.460 0.831 1.000 0.750 CB 1.276 17 residues pruned to eliminate duplicates Z: 16 20.544 1.989 0.430 0.862 1.000 0.800 CB 1.369 15 residues pruned to eliminate duplicates Z: 9 13.062 1.711 0.622 0.738 0.875 0.500 CA 1.536 9 residues pruned to eliminate duplicates Z: 17 19.201 1.870 0.374 0.889 1.000 0.750 CB 1.345 17 residues pruned to eliminate duplicates Z: 15 23.284 2.014 0.716 0.922 0.929 0.857 CB 1.364 15 residues pruned to eliminate duplicates Z: 23 42.217 2.215 0.926 0.868 0.909 0.773 CA 1.696 23 residues pruned to eliminate duplicates Z: 13 22.892 2.187 0.485 0.873 0.917 0.833 CA 1.618 13 residues pruned to eliminate duplicates Z: 17 17.862 1.879 0.376 0.834 1.000 0.812 CB 1.295 17 residues pruned to eliminate duplicates Z: 34 40.757 1.975 0.930 0.925 0.939 0.697 CB 1.391 29 residues pruned to eliminate duplicates Z: 18 20.973 1.865 0.889 0.766 0.941 0.412 CB 1.212 18 residues pruned to eliminate duplicates Z: 16 25.175 2.003 0.717 0.889 1.000 0.733 CB 1.360 16 residues pruned to eliminate duplicates Z: 22 35.696 2.129 0.997 0.946 1.000 0.810 CB 1.268 22 residues pruned to eliminate duplicates Z: 19 38.806 2.233 1.032 0.952 0.944 0.778 CB 1.470 19 residues pruned to eliminate duplicates Z: 31 20.499 1.808 0.561 0.743 0.900 0.567 CB 1.185 30 residues pruned to eliminate duplicates Z: 25 42.211 2.179 0.834 0.824 0.958 0.833 CA 1.700 25 residues pruned to eliminate duplicates Z: 23 36.806 2.160 0.841 0.883 0.909 0.773 CA 1.570 23 residues pruned to eliminate duplicates Z: 16 23.013 1.959 0.655 0.876 1.000 0.800 CB 1.332 16 residues pruned to eliminate duplicates Z: 10 12.364 1.674 0.396 0.896 1.000 1.000 N 1.264 10 residues pruned to eliminate duplicates Z: 9 11.005 1.882 0.282 0.780 0.875 0.750 CB 1.441 9 residues pruned to eliminate duplicates Z: 16 26.976 2.138 0.866 0.751 1.000 0.933 CA 1.396 14 residues pruned to eliminate duplicates Z: 9 12.306 1.822 0.592 0.722 0.875 0.625 N 1.403 9 residues pruned to eliminate duplicates Z: 22 54.771 2.229 1.261 0.911 1.000 0.286 CA 1.681 22 residues pruned to eliminate duplicates Z: 16 21.445 1.974 0.546 0.850 1.000 0.600 CB 1.344 16 residues pruned to eliminate duplicates Z: 40 42.959 2.084 0.802 0.800 1.000 0.615 CB 1.409 35 residues pruned to eliminate duplicates Z: 11 11.561 1.651 0.457 0.862 1.000 0.800 CB 1.115 11 residues pruned to eliminate duplicates Z: 9 8.196 1.593 0.475 0.838 0.875 0.875 N 1.053 9 residues pruned to eliminate duplicates Z: 29 33.024 2.198 0.543 0.930 0.893 0.643 CB 1.441 29 residues pruned to eliminate duplicates Z: 28 43.130 2.228 0.691 0.932 1.000 0.852 CB 1.538 28 residues pruned to eliminate duplicates Z: 28 45.365 2.235 0.835 0.920 1.000 0.667 CB 1.499 28 residues pruned to eliminate duplicates Z: 15 19.282 2.001 0.323 0.918 1.000 0.857 CB 1.373 15 residues pruned to eliminate duplicates Z: 30 34.076 2.148 0.477 0.881 0.966 0.690 CB 1.495 30 residues pruned to eliminate duplicates Z: 28 44.395 2.226 0.813 0.911 1.000 0.667 CB 1.499 28 residues pruned to eliminate duplicates Z: 29 40.243 2.208 0.554 0.937 1.000 0.821 CB 1.542 29 residues pruned to eliminate duplicates Z: 30 30.870 2.117 0.356 0.897 0.931 0.897 CB 1.535 30 residues pruned to eliminate duplicates Z: 34 38.519 2.084 0.832 0.783 0.970 0.545 CB 1.412 34 residues pruned to eliminate duplicates Z: 6 7.495 1.646 0.808 0.653 0.800 0.400 O 1.221 6 residues pruned to eliminate duplicates Z: 9 7.931 1.656 0.491 0.579 0.875 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 22 39.466 2.226 1.094 0.853 1.000 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 51 47.176 2.147 0.607 0.800 0.960 0.800 CB 1.549 51 residues pruned to eliminate duplicates Z: 19 38.787 2.235 1.118 0.937 1.000 0.444 CB 1.344 19 residues pruned to eliminate duplicates Z: 21 39.226 2.261 0.751 0.900 0.900 0.700 CB 1.759 21 residues pruned to eliminate duplicates Z: 17 20.614 1.941 0.574 0.868 1.000 0.688 CB 1.233 17 residues pruned to eliminate duplicates Z: 23 25.286 2.138 0.493 0.868 0.727 0.500 CA 1.697 23 residues pruned to eliminate duplicates Z: 9 8.811 1.635 0.321 0.898 0.875 0.875 N 1.179 9 residues pruned to eliminate duplicates Z: 20 47.957 2.282 1.161 0.919 0.947 0.789 CB 1.660 20 residues pruned to eliminate duplicates Z: 22 45.474 2.267 1.007 0.928 0.857 0.476 CB 1.782 22 residues pruned to eliminate duplicates Z: 16 18.353 1.919 0.329 0.871 1.000 0.800 CB 1.355 16 residues pruned to eliminate duplicates Z: 11 4.152 1.434 0.115 0.512 0.800 0.400 CB 1.015 11 residues pruned to eliminate duplicates Z: 18 19.300 2.093 0.525 0.723 0.882 0.647 CB 1.360 16 residues pruned to eliminate duplicates Z: 6 4.705 1.567 0.516 0.488 1.000 0.800 CB 0.897 Z: 10 9.714 1.639 0.292 0.758 1.000 0.778 N 1.216 10 residues pruned to eliminate duplicates Z: 9 11.226 1.691 0.546 0.888 0.875 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 45 42.604 2.133 0.720 0.716 0.932 0.636 CB 1.545 45 residues pruned to eliminate duplicates Z: 29 36.511 2.186 0.476 0.919 1.000 0.893 CB 1.507 29 residues pruned to eliminate duplicates Z: 8 9.016 1.981 0.741 0.625 0.714 0.286 CB 1.229 8 residues pruned to eliminate duplicates Z: 49 44.384 2.065 0.765 0.722 0.979 0.688 CB 1.470 49 residues pruned to eliminate duplicates Z: 8 9.135 2.000 0.290 0.675 0.857 0.714 CB 1.329 8 residues pruned to eliminate duplicates Z: 13 29.692 2.127 0.797 0.937 1.000 0.500 CA 1.560 14 residues pruned to eliminate duplicates Z: 35 49.694 2.230 0.946 0.791 0.941 0.676 CB 1.617 35 residues pruned to eliminate duplicates Z: 27 25.468 1.936 0.529 0.759 1.000 0.769 CB 1.341 28 residues pruned to eliminate duplicates Z: 23 49.775 2.228 1.046 0.905 0.955 0.545 CA 1.736 23 residues pruned to eliminate duplicates Z: 15 15.362 1.960 0.501 0.856 0.857 0.786 CB 1.200 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 50.851 2.261 1.021 0.897 0.955 0.864 CA 1.779 23 residues pruned to eliminate duplicates Z: 28 35.633 2.047 0.826 0.713 0.963 0.667 CA 1.571 28 residues pruned to eliminate duplicates Z: 42 43.380 2.081 0.783 0.735 0.951 0.634 CB 1.555 42 residues pruned to eliminate duplicates Z: 39 53.322 2.171 0.913 0.770 1.000 0.605 CB 1.640 38 residues pruned to eliminate duplicates Z: 21 51.601 2.337 1.016 0.919 0.950 0.850 CB 1.816 21 residues pruned to eliminate duplicates Z: 39 53.102 2.156 0.951 0.789 1.000 0.632 CB 1.589 39 residues pruned to eliminate duplicates Z: 23 45.130 2.210 1.029 0.899 0.909 0.727 CA 1.686 23 residues pruned to eliminate duplicates Z: 40 47.505 2.121 0.904 0.756 0.949 0.538 CB 1.581 40 residues pruned to eliminate duplicates Z: 41 49.351 2.105 0.912 0.765 0.975 0.575 CB 1.571 41 residues pruned to eliminate duplicates Z: 39 53.764 2.166 0.980 0.781 0.974 0.605 CB 1.631 39 residues pruned to eliminate duplicates Z: 23 42.561 2.217 0.920 0.896 0.909 0.682 CA 1.680 23 residues pruned to eliminate duplicates Z: 38 52.163 2.189 0.920 0.788 1.000 0.703 CB 1.584 39 residues pruned to eliminate duplicates Z: 23 48.460 2.226 1.140 0.905 0.909 0.545 CA 1.698 23 residues pruned to eliminate duplicates Z: 81 61.706 2.084 0.966 0.744 0.963 0.575 CB 1.406 86 residues pruned to eliminate duplicates Z: 22 52.794 2.284 1.064 0.906 0.952 0.619 CB 1.824 22 residues pruned to eliminate duplicates Z: 42 47.875 2.042 0.860 0.798 1.000 0.488 CB 1.517 42 residues pruned to eliminate duplicates Z: 40 53.365 2.127 0.948 0.798 0.974 0.487 CB 1.630 40 residues pruned to eliminate duplicates Z: 31 52.188 2.262 1.042 0.763 0.967 0.500 CB 1.690 31 residues pruned to eliminate duplicates Z: 41 41.425 2.054 0.819 0.761 0.925 0.475 CB 1.503 41 residues pruned to eliminate duplicates Z: 40 53.878 2.117 0.965 0.805 1.000 0.564 CB 1.590 40 residues pruned to eliminate duplicates Z: 41 50.797 2.093 0.997 0.779 0.975 0.675 CB 1.541 41 residues pruned to eliminate duplicates Z: 52 45.828 2.106 0.630 0.751 0.980 0.706 CB 1.525 52 residues pruned to eliminate duplicates Z: 50 49.960 2.161 0.680 0.788 0.980 0.714 CB 1.558 50 residues pruned to eliminate duplicates Z: 49 44.801 2.135 0.697 0.695 0.979 0.771 CB 1.526 49 residues pruned to eliminate duplicates Z: 51 50.445 2.145 0.656 0.779 1.000 0.840 CB 1.570 50 residues pruned to eliminate duplicates Z: 8 4.888 1.514 0.161 0.499 0.857 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 49 49.751 2.165 0.674 0.783 0.979 0.771 CB 1.578 49 residues pruned to eliminate duplicates Z: 51 49.597 2.152 0.673 0.792 0.960 0.820 CB 1.570 51 residues pruned to eliminate duplicates Z: 51 49.204 2.152 0.679 0.786 0.960 0.760 CB 1.559 51 residues pruned to eliminate duplicates Z: 51 49.687 2.144 0.736 0.780 0.960 0.780 CB 1.537 51 residues pruned to eliminate duplicates Z: 51 51.817 2.154 0.714 0.779 1.000 0.700 CB 1.552 51 residues pruned to eliminate duplicates Z: 51 51.833 2.161 0.740 0.789 0.980 0.760 CB 1.543 51 residues pruned to eliminate duplicates Z: 51 53.940 2.154 0.739 0.797 1.000 0.780 CB 1.570 51 residues pruned to eliminate duplicates Z: 48 52.302 2.192 0.746 0.807 0.979 0.766 CB 1.558 48 residues pruned to eliminate duplicates Z: 51 52.650 2.153 0.720 0.783 1.000 0.760 CB 1.567 51 residues pruned to eliminate duplicates Z: 51 54.125 2.145 0.818 0.785 1.000 0.680 CB 1.527 51 residues pruned to eliminate duplicates Z: 51 55.149 2.155 0.815 0.783 1.000 0.660 CB 1.554 51 residues pruned to eliminate duplicates Z: 51 54.214 2.156 0.798 0.782 0.980 0.700 CB 1.574 51 residues pruned to eliminate duplicates Z: 46 52.648 2.198 0.797 0.805 0.978 0.778 CB 1.557 46 residues pruned to eliminate duplicates Z: 46 53.434 2.190 0.785 0.812 0.978 0.689 CB 1.588 46 residues pruned to eliminate duplicates Z: 51 52.588 2.146 0.819 0.782 0.980 0.760 CB 1.517 51 residues pruned to eliminate duplicates Z: 46 54.830 2.198 0.885 0.798 0.956 0.711 CB 1.591 46 residues pruned to eliminate duplicates Z: 51 53.645 2.153 0.758 0.792 1.000 0.740 CB 1.552 51 residues pruned to eliminate duplicates Z: 51 49.916 2.124 0.813 0.785 0.960 0.640 CB 1.486 51 residues pruned to eliminate duplicates Z: 50 54.401 2.158 0.894 0.781 0.959 0.673 CB 1.548 50 residues pruned to eliminate duplicates Z: 51 55.642 2.155 0.864 0.787 0.980 0.700 CB 1.553 51 residues pruned to eliminate duplicates Z: 30 46.104 2.178 0.967 0.914 0.966 0.655 CB 1.464 30 residues pruned to eliminate duplicates Z: 51 54.871 2.147 0.839 0.790 1.000 0.660 CB 1.523 51 residues pruned to eliminate duplicates Z: 47 53.575 2.163 0.952 0.789 0.957 0.652 CB 1.516 47 residues pruned to eliminate duplicates Z: 51 50.357 2.139 0.788 0.777 0.960 0.560 CB 1.520 51 residues pruned to eliminate duplicates Z: 51 54.546 2.137 0.856 0.794 1.000 0.600 CB 1.502 51 residues pruned to eliminate duplicates Z: 51 54.428 2.147 0.874 0.784 0.980 0.600 CB 1.521 51 residues pruned to eliminate duplicates Z: 51 55.607 2.140 0.955 0.782 0.980 0.620 CB 1.496 51 residues pruned to eliminate duplicates Z: 51 55.088 2.149 0.834 0.798 1.000 0.700 CB 1.523 51 residues pruned to eliminate duplicates Z: 29 43.438 2.224 0.951 0.921 0.929 0.643 CB 1.434 29 residues pruned to eliminate duplicates Z: 51 53.548 2.128 0.845 0.789 1.000 0.680 CB 1.496 51 residues pruned to eliminate duplicates Z: 51 55.473 2.144 0.862 0.796 1.000 0.600 CB 1.516 51 residues pruned to eliminate duplicates Z: 52 56.460 2.141 0.929 0.794 0.980 0.706 CB 1.508 51 residues pruned to eliminate duplicates Z: 40 56.385 2.255 0.834 0.889 0.974 0.692 CB 1.613 40 residues pruned to eliminate duplicates Z: 43 59.246 2.248 0.939 0.852 0.976 0.690 CB 1.589 43 residues pruned to eliminate duplicates Z: 51 53.113 2.147 0.830 0.793 0.980 0.760 CB 1.509 51 residues pruned to eliminate duplicates Z: 52 52.520 2.100 0.902 0.773 0.961 0.627 CB 1.505 52 residues pruned to eliminate duplicates Z: 48 58.417 2.179 0.970 0.813 1.000 0.723 CB 1.512 48 residues pruned to eliminate duplicates Z: 51 56.925 2.150 0.923 0.785 1.000 0.660 CB 1.516 51 residues pruned to eliminate duplicates Z: 52 53.403 2.113 0.900 0.768 0.980 0.667 CB 1.498 52 residues pruned to eliminate duplicates Z: 47 56.491 2.186 0.933 0.796 1.000 0.630 CB 1.520 47 residues pruned to eliminate duplicates Z: 44 57.873 2.219 0.942 0.830 0.977 0.605 CB 1.577 44 residues pruned to eliminate duplicates Z: 49 53.534 2.156 0.862 0.804 0.958 0.604 CB 1.540 49 residues pruned to eliminate duplicates Z: 50 53.620 2.151 0.900 0.793 0.959 0.551 CB 1.511 50 residues pruned to eliminate duplicates Z: 51 53.754 2.077 0.930 0.818 0.960 0.500 CB 1.499 51 residues pruned to eliminate duplicates Z: 24 13.788 1.745 0.375 0.556 0.913 0.609 CB 1.242 24 residues pruned to eliminate duplicates Z: 52 39.763 1.974 0.863 0.738 0.941 0.686 CB 1.299 52 residues pruned to eliminate duplicates Z: 44 39.002 2.053 0.843 0.712 0.977 0.791 CB 1.328 44 residues pruned to eliminate duplicates Z: 27 37.145 2.160 1.180 0.771 0.962 0.577 CB 1.267 27 residues pruned to eliminate duplicates Z: 43 39.291 2.095 0.884 0.776 0.952 0.690 CB 1.264 43 residues pruned to eliminate duplicates Z: 75 49.566 2.060 0.769 0.751 0.946 0.662 CB 1.336 93 residues pruned to eliminate duplicates Z: 19 22.439 1.849 0.596 0.827 1.000 0.778 CB 1.352 19 residues pruned to eliminate duplicates Z: 63 47.518 2.019 0.774 0.743 0.935 0.677 CB 1.449 63 residues pruned to eliminate duplicates Z: 20 16.584 1.890 0.418 0.693 0.895 0.737 CB 1.329 20 residues pruned to eliminate duplicates Z: 25 17.160 1.867 0.423 0.597 0.917 0.708 CB 1.312 25 residues pruned to eliminate duplicates Z: 44 38.480 2.056 0.888 0.762 0.907 0.674 CB 1.321 44 residues pruned to eliminate duplicates Z: 43 41.388 2.106 0.880 0.773 0.929 0.690 CB 1.364 43 residues pruned to eliminate duplicates Z: 24 19.605 1.935 0.600 0.652 0.870 0.696 CB 1.319 24 residues pruned to eliminate duplicates Z: 45 41.905 2.061 0.933 0.768 0.955 0.682 CB 1.310 45 residues pruned to eliminate duplicates Z: 91 49.638 1.997 0.804 0.729 0.922 0.600 CB 1.282 91 residues pruned to eliminate duplicates Z: 45 41.443 2.055 0.965 0.734 0.955 0.659 CB 1.314 45 residues pruned to eliminate duplicates Z: 43 43.105 2.109 0.891 0.771 0.976 0.667 CB 1.344 43 residues pruned to eliminate duplicates Z: 21 18.574 1.850 0.531 0.696 0.950 0.700 CB 1.291 21 residues pruned to eliminate duplicates Z: 44 39.127 2.076 0.924 0.779 0.884 0.651 CB 1.322 44 residues pruned to eliminate duplicates Z: 43 42.342 2.111 0.851 0.780 0.976 0.738 CB 1.338 43 residues pruned to eliminate duplicates Z: 18 19.761 1.940 0.582 0.775 0.941 0.647 CB 1.301 18 residues pruned to eliminate duplicates Z: 19 22.094 1.852 0.824 0.795 1.000 0.556 CB 1.190 19 residues pruned to eliminate duplicates Z: 53 39.402 1.971 0.845 0.757 0.923 0.673 CB 1.295 53 residues pruned to eliminate duplicates Z: 34 26.008 1.851 0.597 0.749 0.939 0.667 CB 1.306 34 residues pruned to eliminate duplicates Z: 10 13.785 1.640 0.748 0.903 1.000 0.778 N 1.142 10 residues pruned to eliminate duplicates Z: 83 63.447 2.092 0.952 0.758 0.963 0.646 CB 1.416 80 residues pruned to eliminate duplicates Z: 9 15.152 1.734 0.706 0.894 1.000 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 9 11.176 1.585 0.576 0.780 1.000 0.500 CB 1.236 9 residues pruned to eliminate duplicates Z: 7 12.977 1.772 0.856 0.890 0.833 0.333 CA 1.391 7 residues pruned to eliminate duplicates Z: 42 42.944 2.079 0.743 0.741 0.951 0.683 CB 1.568 42 residues pruned to eliminate duplicates Z: 41 45.994 2.103 0.826 0.741 0.975 0.800 CB 1.565 41 residues pruned to eliminate duplicates Z: 10 13.137 1.749 0.696 0.776 1.000 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 40 51.391 2.139 0.842 0.781 1.000 0.692 CB 1.630 41 residues pruned to eliminate duplicates Z: 9 9.746 1.935 0.342 0.554 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 41 43.531 2.101 0.719 0.747 0.975 0.775 CB 1.569 41 residues pruned to eliminate duplicates Z: 40 43.753 2.138 0.766 0.725 0.949 0.718 CB 1.597 40 residues pruned to eliminate duplicates Z: 39 50.538 2.170 0.868 0.775 0.974 0.711 CB 1.630 39 residues pruned to eliminate duplicates Z: 42 44.257 2.089 0.759 0.746 0.976 0.707 CB 1.547 42 residues pruned to eliminate duplicates Z: 43 34.373 2.027 0.736 0.716 1.000 0.738 CB 1.240 43 residues pruned to eliminate duplicates Z: 25 31.092 2.210 0.784 0.801 0.917 0.833 CB 1.350 25 residues pruned to eliminate duplicates Z: 51 36.962 2.002 0.747 0.675 0.980 0.760 CB 1.299 51 residues pruned to eliminate duplicates Z: 43 38.717 2.086 0.797 0.733 0.976 0.833 CB 1.324 43 residues pruned to eliminate duplicates Z: 41 41.642 2.126 0.859 0.749 1.000 0.650 CB 1.334 41 residues pruned to eliminate duplicates Z: 44 36.971 2.045 0.792 0.733 0.953 0.791 CB 1.309 44 residues pruned to eliminate duplicates Z: 46 38.313 2.008 0.863 0.699 0.956 0.689 CB 1.333 46 residues pruned to eliminate duplicates Z: 43 41.642 2.078 0.843 0.760 1.000 0.738 CB 1.331 43 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 118 CC for partial structure against native data = 40.26 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.511, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.703, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.723, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.728, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.736, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.738, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 665 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 149 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 37.232 2.323 0.491 0.903 0.950 0.800 CA 1.803 B: 20 48.057 2.356 1.187 0.936 1.000 0.579 CB 1.490 C: 22 42.297 2.260 0.825 0.873 0.952 0.810 CA 1.712 21 residues pruned to eliminate duplicates D: 22 43.446 2.292 0.801 0.931 0.952 0.857 CA 1.685 22 residues pruned to eliminate duplicates E: 21 43.237 2.309 0.725 0.919 1.000 0.950 CA 1.711 21 residues pruned to eliminate duplicates F: 20 39.171 2.353 0.600 0.940 0.947 0.947 CA 1.750 20 residues pruned to eliminate duplicates G: 20 47.800 2.343 1.194 0.947 1.000 0.632 CB 1.474 20 residues pruned to eliminate duplicates H: 22 40.942 2.259 0.765 0.893 0.952 0.810 CA 1.689 22 residues pruned to eliminate duplicates I: 23 34.878 2.142 0.905 0.943 0.955 0.773 CB 1.323 23 residues pruned to eliminate duplicates J: 21 46.146 2.286 1.137 0.887 1.000 0.750 CB 1.523 20 residues pruned to eliminate duplicates K: 29 38.206 2.177 0.844 0.926 0.929 0.571 CB 1.358 L: 28 42.379 2.182 0.922 0.932 0.963 0.519 CB 1.410 29 residues pruned to eliminate duplicates M: 23 45.492 2.228 0.852 0.930 1.000 0.773 CA 1.644 22 residues pruned to eliminate duplicates N: 20 40.244 2.352 0.976 0.939 0.947 0.842 CB 1.457 20 residues pruned to eliminate duplicates O: 20 42.062 2.368 0.953 0.941 1.000 0.789 CB 1.448 20 residues pruned to eliminate duplicates P: 21 49.352 2.308 1.073 0.923 0.950 0.650 CB 1.705 23 residues pruned to eliminate duplicates Q: 20 48.185 2.358 1.192 0.937 1.000 0.842 CB 1.488 20 residues pruned to eliminate duplicates R: 21 38.660 2.318 0.583 0.928 0.950 0.950 CA 1.736 21 residues pruned to eliminate duplicates S: 30 37.942 2.151 0.734 0.899 0.966 0.552 CB 1.399 30 residues pruned to eliminate duplicates T: 19 35.630 2.358 0.702 0.939 1.000 0.667 CB 1.454 19 residues pruned to eliminate duplicates U: 21 31.717 2.185 0.609 0.920 1.000 0.900 CB 1.421 21 residues pruned to eliminate duplicates V: 23 48.447 2.220 1.106 0.891 0.909 0.818 CA 1.748 21 residues pruned to eliminate duplicates W: 22 43.447 2.254 0.810 0.891 0.952 0.571 CA 1.754 22 residues pruned to eliminate duplicates X: 29 40.522 2.150 0.834 0.897 0.964 0.536 CB 1.441 29 residues pruned to eliminate duplicates Y: 39 42.267 2.140 0.727 0.751 0.895 0.711 CB 1.657 23 residues pruned to eliminate duplicates Z: 20 43.396 2.355 1.046 0.951 1.000 0.947 CB 1.424 20 residues pruned to eliminate duplicates Z: 28 38.719 2.190 0.812 0.917 0.963 0.630 CB 1.377 28 residues pruned to eliminate duplicates Z: 20 41.338 2.357 0.960 0.935 1.000 0.737 CB 1.431 20 residues pruned to eliminate duplicates Z: 28 35.872 2.117 0.736 0.920 0.926 0.704 CB 1.428 28 residues pruned to eliminate duplicates Z: 20 50.435 2.360 0.947 0.935 0.947 0.632 CA 1.853 20 residues pruned to eliminate duplicates Z: 28 38.412 2.185 0.890 0.905 0.926 0.741 CB 1.376 28 residues pruned to eliminate duplicates Z: 29 43.629 2.188 0.939 0.928 0.964 0.714 CB 1.411 28 residues pruned to eliminate duplicates Z: 28 29.617 2.077 0.500 0.886 0.926 0.852 CB 1.426 28 residues pruned to eliminate duplicates Z: 28 23.200 1.777 0.607 0.835 0.963 0.667 CB 1.216 9 residues pruned to eliminate duplicates Z: 23 35.937 2.198 0.652 0.896 0.955 0.864 CA 1.583 23 residues pruned to eliminate duplicates Z: 9 12.542 1.985 0.485 0.650 0.875 0.250 CA 1.495 9 residues pruned to eliminate duplicates Z: 24 40.825 2.224 0.880 0.926 0.957 0.609 CB 1.493 24 residues pruned to eliminate duplicates Z: 20 43.850 2.327 0.837 0.927 0.947 0.842 CA 1.741 20 residues pruned to eliminate duplicates Z: 20 34.992 2.321 0.691 0.926 1.000 0.842 CB 1.435 20 residues pruned to eliminate duplicates Z: 21 39.002 2.258 0.856 0.930 1.000 0.750 CB 1.456 21 residues pruned to eliminate duplicates Z: 28 32.607 2.169 0.462 0.909 1.000 0.741 CB 1.404 28 residues pruned to eliminate duplicates Z: 22 47.860 2.276 0.990 0.897 0.952 0.619 CA 1.733 22 residues pruned to eliminate duplicates Z: 26 19.663 1.855 0.568 0.518 0.960 0.480 CB 1.383 26 residues pruned to eliminate duplicates Z: 21 55.164 2.337 1.115 0.939 0.950 0.400 CB 1.826 22 residues pruned to eliminate duplicates Z: 9 11.446 1.961 0.226 0.650 0.875 0.500 CA 1.673 9 residues pruned to eliminate duplicates Z: 30 40.952 2.147 0.811 0.905 1.000 0.724 CB 1.391 30 residues pruned to eliminate duplicates Z: 23 43.496 2.208 0.896 0.896 0.909 0.591 CA 1.745 23 residues pruned to eliminate duplicates Z: 16 24.140 1.932 0.972 0.883 1.000 0.733 CB 1.183 17 residues pruned to eliminate duplicates Z: 17 17.439 1.836 0.383 0.838 1.000 0.812 CB 1.283 16 residues pruned to eliminate duplicates Z: 28 39.871 2.173 0.853 0.933 0.963 0.593 CB 1.381 28 residues pruned to eliminate duplicates Z: 12 24.514 2.102 0.773 0.924 1.000 0.545 CA 1.393 Z: 17 22.768 1.877 0.907 0.886 1.000 0.688 CB 1.148 17 residues pruned to eliminate duplicates Z: 11 16.965 1.675 1.099 0.862 1.000 0.500 CA 1.120 10 residues pruned to eliminate duplicates Z: 20 35.018 2.216 0.756 0.943 1.000 0.789 CB 1.431 20 residues pruned to eliminate duplicates Z: 8 13.763 1.999 0.273 0.758 1.000 0.429 CB 1.625 8 residues pruned to eliminate duplicates Z: 13 23.634 2.079 0.840 0.936 0.917 0.833 CA 1.355 14 residues pruned to eliminate duplicates Z: 29 39.626 2.158 0.774 0.929 0.964 0.786 CB 1.419 29 residues pruned to eliminate duplicates Z: 13 18.573 2.041 0.535 0.916 0.917 0.833 CA 1.319 12 residues pruned to eliminate duplicates Z: 27 26.906 1.794 0.760 0.816 1.000 0.769 CB 1.270 28 residues pruned to eliminate duplicates Z: 12 26.009 2.119 0.802 0.941 1.000 0.727 CA 1.425 13 residues pruned to eliminate duplicates Z: 19 45.796 2.321 1.174 0.934 1.000 0.500 CB 1.491 19 residues pruned to eliminate duplicates Z: 18 26.589 1.799 0.955 0.898 1.000 0.588 CB 1.311 16 residues pruned to eliminate duplicates Z: 9 9.503 1.770 0.174 0.833 0.875 0.625 N 1.386 9 residues pruned to eliminate duplicates Z: 6 8.830 1.802 0.839 0.667 0.800 0.800 CB 1.276 Z: 16 24.492 1.937 0.771 0.900 1.000 0.800 CB 1.317 16 residues pruned to eliminate duplicates Z: 24 44.613 2.292 0.846 0.833 0.957 0.870 CA 1.725 24 residues pruned to eliminate duplicates Z: 17 18.114 1.903 0.354 0.851 1.000 0.688 CB 1.300 17 residues pruned to eliminate duplicates Z: 19 43.772 2.322 1.182 0.941 1.000 0.222 CB 1.413 19 residues pruned to eliminate duplicates Z: 22 31.210 2.187 0.601 0.930 1.000 0.952 CB 1.360 22 residues pruned to eliminate duplicates Z: 21 38.772 2.211 0.976 0.931 0.950 0.800 CB 1.459 21 residues pruned to eliminate duplicates Z: 13 20.028 1.973 0.869 0.869 0.917 0.917 CA 1.249 13 residues pruned to eliminate duplicates Z: 12 25.091 2.058 0.731 0.917 1.000 0.818 CA 1.499 12 residues pruned to eliminate duplicates Z: 23 33.423 2.181 0.620 0.887 0.909 0.864 CA 1.600 23 residues pruned to eliminate duplicates Z: 6 6.641 1.689 0.503 0.583 0.800 0.600 CA 1.350 6 residues pruned to eliminate duplicates Z: 30 40.451 2.157 0.858 0.903 0.966 0.724 CB 1.383 30 residues pruned to eliminate duplicates Z: 14 16.775 1.858 0.675 0.862 0.923 0.846 CA 1.189 14 residues pruned to eliminate duplicates Z: 11 13.550 1.687 0.425 0.842 1.000 0.700 N 1.328 11 residues pruned to eliminate duplicates Z: 10 12.933 1.641 0.370 0.885 1.000 1.000 CB 1.384 10 residues pruned to eliminate duplicates Z: 12 15.667 1.748 0.566 0.825 1.000 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 10 12.937 1.692 0.327 0.903 1.000 1.000 N 1.368 10 residues pruned to eliminate duplicates Z: 12 18.963 2.019 0.649 0.905 0.909 0.909 CA 1.344 12 residues pruned to eliminate duplicates Z: 23 50.145 2.205 1.072 0.899 0.955 0.591 CA 1.752 23 residues pruned to eliminate duplicates Z: 26 39.473 2.180 0.923 0.931 0.960 0.720 CB 1.372 26 residues pruned to eliminate duplicates Z: 22 41.666 2.238 0.895 0.921 0.905 0.524 CB 1.668 22 residues pruned to eliminate duplicates Z: 14 12.527 1.680 0.450 0.764 1.000 0.846 CB 1.127 14 residues pruned to eliminate duplicates Z: 6 5.346 1.654 0.535 0.701 0.600 0.400 CB 1.306 6 residues pruned to eliminate duplicates Z: 16 17.512 2.072 0.667 0.894 0.667 0.333 CB 1.408 16 residues pruned to eliminate duplicates Z: 16 20.890 1.936 0.757 0.884 0.933 0.600 CB 1.228 16 residues pruned to eliminate duplicates Z: 27 39.234 2.068 0.915 0.936 1.000 0.500 CB 1.353 27 residues pruned to eliminate duplicates Z: 18 15.849 1.842 0.377 0.827 0.941 0.706 CB 1.214 18 residues pruned to eliminate duplicates Z: 26 35.925 2.200 0.653 0.921 0.960 0.680 CB 1.449 26 residues pruned to eliminate duplicates Z: 10 11.914 1.693 0.420 0.841 0.889 0.667 N 1.386 10 residues pruned to eliminate duplicates Z: 40 29.994 1.969 0.659 0.665 0.897 0.667 CB 1.407 42 residues pruned to eliminate duplicates Z: 17 22.547 1.909 0.705 0.885 1.000 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 29 36.609 2.128 0.855 0.946 0.929 0.321 CB 1.305 29 residues pruned to eliminate duplicates Z: 16 19.400 1.912 0.451 0.893 1.000 0.867 CB 1.296 16 residues pruned to eliminate duplicates Z: 40 41.640 2.064 0.796 0.806 1.000 0.692 CB 1.377 31 residues pruned to eliminate duplicates Z: 27 22.885 1.820 0.700 0.733 1.000 0.577 CB 1.176 27 residues pruned to eliminate duplicates Z: 16 18.844 1.891 0.540 0.822 1.000 0.800 CB 1.263 16 residues pruned to eliminate duplicates Z: 28 35.130 2.079 0.672 0.938 0.963 0.778 CB 1.406 28 residues pruned to eliminate duplicates Z: 12 24.889 2.079 0.782 0.922 1.000 1.000 CA 1.425 12 residues pruned to eliminate duplicates Z: 16 20.971 1.934 0.524 0.898 1.000 0.800 CB 1.314 16 residues pruned to eliminate duplicates Z: 30 38.330 2.097 0.676 0.917 1.000 0.828 CB 1.429 30 residues pruned to eliminate duplicates Z: 25 25.730 2.051 0.853 0.558 0.958 0.625 CB 1.362 20 residues pruned to eliminate duplicates Z: 9 12.796 2.035 0.560 0.786 0.750 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 10 12.132 1.880 0.409 0.738 0.889 0.778 CB 1.387 10 residues pruned to eliminate duplicates Z: 10 12.201 1.802 0.771 0.645 0.889 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 27 42.563 2.191 0.841 0.937 1.000 0.500 CB 1.441 27 residues pruned to eliminate duplicates Z: 15 18.534 1.912 0.740 0.845 0.929 0.429 CB 1.192 15 residues pruned to eliminate duplicates Z: 28 36.949 2.125 0.784 0.769 0.963 0.815 CB 1.535 28 residues pruned to eliminate duplicates Z: 29 36.262 2.142 0.653 0.936 0.929 0.821 CB 1.451 29 residues pruned to eliminate duplicates Z: 29 37.319 2.161 0.684 0.890 0.964 0.536 CB 1.446 29 residues pruned to eliminate duplicates Z: 28 26.001 2.025 0.463 0.881 0.926 0.852 CB 1.321 28 residues pruned to eliminate duplicates Z: 45 48.047 2.110 0.767 0.824 1.000 0.795 CB 1.467 45 residues pruned to eliminate duplicates Z: 10 12.169 1.662 0.496 0.870 0.889 0.778 N 1.339 10 residues pruned to eliminate duplicates Z: 18 18.100 1.808 0.537 0.816 0.941 0.706 CB 1.275 18 residues pruned to eliminate duplicates Z: 20 27.696 2.103 0.634 0.927 1.000 0.737 CB 1.296 20 residues pruned to eliminate duplicates Z: 9 13.626 1.678 0.621 0.892 1.000 1.000 CA 1.272 9 residues pruned to eliminate duplicates Z: 29 39.040 2.120 0.984 0.898 0.929 0.750 CB 1.351 29 residues pruned to eliminate duplicates Z: 15 22.371 1.987 0.800 0.826 0.857 0.643 CA 1.470 15 residues pruned to eliminate duplicates Z: 16 19.534 1.935 0.676 0.883 0.933 0.667 CB 1.205 16 residues pruned to eliminate duplicates Z: 10 12.813 1.679 0.554 0.864 0.889 0.667 N 1.350 10 residues pruned to eliminate duplicates Z: 29 32.986 2.139 0.764 0.911 0.893 0.643 CB 1.311 29 residues pruned to eliminate duplicates Z: 25 30.599 2.058 0.652 0.638 1.000 0.625 CB 1.614 25 residues pruned to eliminate duplicates Z: 15 33.016 2.230 0.921 0.861 1.000 0.786 CB 1.514 15 residues pruned to eliminate duplicates Z: 9 14.769 1.677 0.622 0.908 1.000 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 27 32.269 2.112 0.496 0.929 1.000 0.846 CB 1.401 27 residues pruned to eliminate duplicates Z: 20 47.861 2.350 1.203 0.940 1.000 0.632 CB 1.474 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 47 43.431 2.051 0.776 0.702 1.000 0.717 CB 1.463 43 residues pruned to eliminate duplicates Z: 9 6.035 1.504 0.279 0.631 0.875 0.375 CA 1.120 9 residues pruned to eliminate duplicates Z: 52 47.308 2.064 0.720 0.786 1.000 0.804 CB 1.452 52 residues pruned to eliminate duplicates Z: 8 7.908 1.678 0.361 0.657 1.000 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 4.357 1.512 0.291 0.601 1.000 0.143 CB 0.766 8 residues pruned to eliminate duplicates Z: 52 45.371 2.061 0.667 0.783 1.000 0.765 CB 1.441 52 residues pruned to eliminate duplicates Z: 51 41.471 2.064 0.557 0.805 0.980 0.800 CB 1.427 51 residues pruned to eliminate duplicates Z: 51 40.106 2.047 0.476 0.780 1.000 0.760 CB 1.466 51 residues pruned to eliminate duplicates Z: 51 43.944 2.089 0.632 0.799 0.980 0.740 CB 1.432 51 residues pruned to eliminate duplicates Z: 51 46.292 2.087 0.700 0.805 0.980 0.740 CB 1.443 51 residues pruned to eliminate duplicates Z: 47 48.771 2.112 0.827 0.814 0.978 0.761 CB 1.450 47 residues pruned to eliminate duplicates Z: 52 45.771 2.067 0.681 0.790 0.980 0.745 CB 1.458 52 residues pruned to eliminate duplicates Z: 26 37.220 2.167 0.807 0.907 0.920 0.800 CB 1.469 26 residues pruned to eliminate duplicates Z: 52 48.173 2.061 0.770 0.791 1.000 0.784 CB 1.432 52 residues pruned to eliminate duplicates Z: 52 47.832 2.066 0.757 0.790 1.000 0.765 CB 1.430 52 residues pruned to eliminate duplicates Z: 52 46.565 2.068 0.748 0.788 0.980 0.765 CB 1.429 52 residues pruned to eliminate duplicates Z: 52 46.579 2.059 0.751 0.791 1.000 0.745 CB 1.401 52 residues pruned to eliminate duplicates Z: 51 47.128 2.083 0.744 0.812 1.000 0.740 CB 1.398 52 residues pruned to eliminate duplicates Z: 26 37.261 2.184 0.805 0.934 0.960 0.600 CB 1.373 26 residues pruned to eliminate duplicates Z: 51 46.688 2.091 0.794 0.795 0.960 0.700 CB 1.415 51 residues pruned to eliminate duplicates Z: 52 50.257 2.067 0.853 0.796 1.000 0.706 CB 1.417 52 residues pruned to eliminate duplicates Z: 30 40.217 2.131 0.904 0.910 0.966 0.655 CB 1.352 30 residues pruned to eliminate duplicates Z: 48 43.726 2.073 0.732 0.772 0.979 0.638 CB 1.426 48 residues pruned to eliminate duplicates Z: 45 51.193 2.126 0.865 0.824 1.000 0.523 CB 1.469 45 residues pruned to eliminate duplicates Z: 52 46.121 2.065 0.771 0.787 0.980 0.745 CB 1.399 52 residues pruned to eliminate duplicates Z: 52 49.466 2.070 0.842 0.789 1.000 0.725 CB 1.409 51 residues pruned to eliminate duplicates Z: 26 40.245 2.184 0.880 0.936 0.960 0.720 CB 1.421 26 residues pruned to eliminate duplicates Z: 52 50.811 2.060 0.879 0.796 1.000 0.706 CB 1.418 52 residues pruned to eliminate duplicates Z: 29 44.898 2.167 0.999 0.915 0.964 0.536 CB 1.435 29 residues pruned to eliminate duplicates Z: 52 50.448 2.068 0.905 0.791 0.980 0.706 CB 1.417 52 residues pruned to eliminate duplicates Z: 52 45.956 2.049 0.801 0.787 0.980 0.569 CB 1.382 52 residues pruned to eliminate duplicates Z: 68 47.654 2.085 0.745 0.726 0.970 0.642 CB 1.344 93 residues pruned to eliminate duplicates Z: 25 30.222 2.141 0.854 0.891 0.875 0.458 CB 1.276 25 residues pruned to eliminate duplicates Z: 68 47.136 2.084 0.764 0.720 0.970 0.657 CB 1.324 68 residues pruned to eliminate duplicates Z: 45 36.935 2.084 0.676 0.710 0.977 0.705 CB 1.349 45 residues pruned to eliminate duplicates Z: 77 51.586 2.080 0.721 0.750 0.974 0.697 CB 1.358 77 residues pruned to eliminate duplicates Z: 22 34.720 2.244 0.711 0.935 1.000 0.810 CB 1.375 22 residues pruned to eliminate duplicates Z: 23 39.484 2.334 0.959 0.810 0.955 0.773 CB 1.473 23 residues pruned to eliminate duplicates Z: 45 29.463 1.990 0.744 0.590 0.932 0.614 CB 1.260 45 residues pruned to eliminate duplicates Z: 45 35.762 2.042 0.681 0.698 0.955 0.727 CB 1.373 45 residues pruned to eliminate duplicates Z: 27 42.616 2.277 1.100 0.754 1.000 0.654 CB 1.394 27 residues pruned to eliminate duplicates Z: 32 35.637 2.180 0.836 0.695 1.000 0.710 CB 1.338 32 residues pruned to eliminate duplicates Z: 29 36.499 2.154 1.007 0.690 0.964 0.571 CB 1.391 29 residues pruned to eliminate duplicates Z: 28 41.892 2.244 1.088 0.734 1.000 0.667 CB 1.394 28 residues pruned to eliminate duplicates Z: 30 40.881 2.162 1.015 0.743 1.000 0.586 CB 1.402 30 residues pruned to eliminate duplicates Z: 43 40.656 2.093 0.822 0.741 0.976 0.786 CB 1.358 43 residues pruned to eliminate duplicates Z: 45 39.431 2.105 0.791 0.724 0.955 0.591 CB 1.350 45 residues pruned to eliminate duplicates Z: 44 42.137 2.118 0.794 0.756 0.977 0.558 CB 1.378 44 residues pruned to eliminate duplicates Z: 47 34.169 2.045 0.823 0.661 0.913 0.587 CB 1.275 47 residues pruned to eliminate duplicates Z: 28 38.667 2.202 0.981 0.703 1.000 0.444 CB 1.418 28 residues pruned to eliminate duplicates Z: 25 42.511 2.303 1.081 0.795 0.958 0.333 CB 1.460 25 residues pruned to eliminate duplicates Z: 44 40.320 2.078 0.830 0.713 0.977 0.651 CB 1.364 44 residues pruned to eliminate duplicates Z: 34 36.811 2.124 0.995 0.652 1.000 0.515 CB 1.312 34 residues pruned to eliminate duplicates Z: 29 40.390 2.188 1.070 0.727 1.000 0.571 CB 1.374 29 residues pruned to eliminate duplicates Z: 42 39.935 2.123 0.837 0.732 0.976 0.732 CB 1.331 42 residues pruned to eliminate duplicates Z: 45 40.961 2.113 0.828 0.732 0.955 0.545 CB 1.360 45 residues pruned to eliminate duplicates Z: 33 39.810 2.140 1.038 0.719 1.000 0.625 CB 1.324 33 residues pruned to eliminate duplicates Z: 32 36.793 2.201 0.871 0.742 0.968 0.484 CB 1.335 32 residues pruned to eliminate duplicates Z: 46 38.057 2.070 0.825 0.745 0.933 0.422 CB 1.292 46 residues pruned to eliminate duplicates Z: 45 40.879 2.105 0.911 0.727 0.932 0.568 CB 1.340 45 residues pruned to eliminate duplicates Z: 45 40.598 2.108 0.861 0.741 0.932 0.614 CB 1.349 45 residues pruned to eliminate duplicates Z: 45 39.135 2.100 0.799 0.736 0.955 0.591 CB 1.324 45 residues pruned to eliminate duplicates Z: 45 39.931 2.115 0.848 0.733 0.932 0.568 CB 1.340 45 residues pruned to eliminate duplicates Z: 25 17.496 1.889 0.506 0.615 0.875 0.625 CB 1.286 25 residues pruned to eliminate duplicates Z: 18 17.393 1.883 0.508 0.715 0.941 0.824 CB 1.299 18 residues pruned to eliminate duplicates Z: 45 42.701 2.110 0.943 0.745 0.932 0.682 CB 1.353 45 residues pruned to eliminate duplicates Z: 43 46.338 2.162 0.923 0.767 0.976 0.619 CB 1.391 43 residues pruned to eliminate duplicates Z: 45 43.443 2.114 0.943 0.738 0.955 0.568 CB 1.350 45 residues pruned to eliminate duplicates Z: 45 42.125 2.110 0.918 0.742 0.955 0.591 CB 1.323 45 residues pruned to eliminate duplicates Z: 45 44.423 2.115 1.063 0.739 0.932 0.523 CB 1.330 45 residues pruned to eliminate duplicates Z: 20 18.515 1.845 0.720 0.694 0.895 0.684 CB 1.253 20 residues pruned to eliminate duplicates Z: 45 39.683 2.089 0.954 0.733 0.909 0.545 CB 1.308 45 residues pruned to eliminate duplicates Z: 83 60.634 2.122 0.842 0.748 0.951 0.524 CB 1.443 83 residues pruned to eliminate duplicates Z: 79 60.252 2.144 0.828 0.739 0.962 0.654 CB 1.461 79 residues pruned to eliminate duplicates Z: 42 47.905 2.140 0.977 0.823 1.000 0.561 CB 1.337 42 residues pruned to eliminate duplicates Z: 43 44.297 2.102 1.013 0.787 0.976 0.619 CB 1.286 43 residues pruned to eliminate duplicates Z: 82 62.764 2.143 0.837 0.766 0.963 0.593 CB 1.453 81 residues pruned to eliminate duplicates Z: 10 16.595 1.704 0.671 0.905 1.000 0.889 CB 1.383 10 residues pruned to eliminate duplicates Z: 81 64.054 2.159 0.849 0.771 0.975 0.675 CB 1.448 82 residues pruned to eliminate duplicates Z: 9 15.047 1.759 0.606 0.853 1.000 0.750 CB 1.392 9 residues pruned to eliminate duplicates Z: 83 63.445 2.120 0.910 0.754 0.963 0.659 CB 1.433 83 residues pruned to eliminate duplicates Z: 81 63.685 2.144 0.877 0.778 0.975 0.575 CB 1.420 81 residues pruned to eliminate duplicates Z: 38 47.089 2.193 0.671 0.781 0.973 0.703 CB 1.695 38 residues pruned to eliminate duplicates Z: 39 45.510 2.165 0.678 0.769 0.947 0.789 CB 1.691 39 residues pruned to eliminate duplicates Z: 42 43.415 2.073 0.765 0.766 0.927 0.805 CB 1.580 42 residues pruned to eliminate duplicates Z: 82 63.512 2.144 0.891 0.766 0.951 0.593 CB 1.446 82 residues pruned to eliminate duplicates Z: 39 46.763 2.176 0.752 0.772 0.947 0.763 CB 1.651 39 residues pruned to eliminate duplicates Z: 40 45.259 2.163 0.672 0.756 0.974 0.744 CB 1.637 40 residues pruned to eliminate duplicates Z: 62 49.224 2.032 0.783 0.739 0.951 0.639 CB 1.477 62 residues pruned to eliminate duplicates Z: 83 62.042 2.132 0.876 0.755 0.951 0.659 CB 1.435 83 residues pruned to eliminate duplicates Z: 82 62.263 2.145 0.854 0.756 0.963 0.580 CB 1.438 82 residues pruned to eliminate duplicates Z: 39 46.053 2.176 0.702 0.739 0.974 0.816 CB 1.672 39 residues pruned to eliminate duplicates Z: 56 49.807 2.075 0.773 0.778 0.964 0.673 CB 1.483 56 residues pruned to eliminate duplicates Z: 42 42.466 2.131 0.726 0.728 0.927 0.683 CB 1.585 42 residues pruned to eliminate duplicates Z: 55 50.236 2.050 0.871 0.768 0.963 0.630 CB 1.460 55 residues pruned to eliminate duplicates Z: 56 47.556 2.073 0.780 0.762 0.945 0.691 CB 1.456 56 residues pruned to eliminate duplicates Z: 39 45.933 2.158 0.743 0.771 0.947 0.763 CB 1.645 38 residues pruned to eliminate duplicates Z: 20 43.874 2.336 0.731 0.917 1.000 0.895 CA 1.757 20 residues pruned to eliminate duplicates Z: 57 49.067 2.070 0.773 0.758 0.964 0.661 CB 1.473 57 residues pruned to eliminate duplicates Z: 41 43.689 2.110 0.649 0.746 0.975 0.775 CB 1.634 40 residues pruned to eliminate duplicates Z: 23 40.908 2.225 0.779 0.907 0.955 0.773 CA 1.640 23 residues pruned to eliminate duplicates Z: 61 48.203 2.061 0.753 0.732 0.933 0.667 CB 1.497 61 residues pruned to eliminate duplicates Z: 64 42.496 2.000 0.798 0.706 0.873 0.571 CB 1.414 64 residues pruned to eliminate duplicates Z: 40 46.270 2.143 0.783 0.737 0.949 0.718 CB 1.652 40 residues pruned to eliminate duplicates Z: 40 43.221 2.116 0.642 0.753 0.974 0.641 CB 1.631 40 residues pruned to eliminate duplicates Z: 82 66.100 2.144 0.965 0.763 0.951 0.593 CB 1.451 82 residues pruned to eliminate duplicates Z: 38 47.930 2.197 0.712 0.784 1.000 0.649 CB 1.632 40 residues pruned to eliminate duplicates Z: 20 50.401 2.376 0.925 0.938 0.947 0.789 CB 1.855 20 residues pruned to eliminate duplicates Z: 39 47.152 2.140 0.821 0.750 0.947 0.711 CB 1.658 39 residues pruned to eliminate duplicates Z: 38 52.194 2.208 0.836 0.769 0.973 0.703 CB 1.715 38 residues pruned to eliminate duplicates Z: 82 64.152 2.115 0.939 0.763 0.963 0.568 CB 1.430 82 residues pruned to eliminate duplicates Z: 39 48.488 2.151 0.888 0.755 0.921 0.579 CB 1.676 39 residues pruned to eliminate duplicates Z: 40 50.141 2.129 0.808 0.777 0.974 0.667 CB 1.676 40 residues pruned to eliminate duplicates Z: 41 46.539 2.087 0.831 0.754 0.950 0.650 CB 1.617 41 residues pruned to eliminate duplicates Z: 40 48.729 2.156 0.820 0.743 0.949 0.692 CB 1.686 40 residues pruned to eliminate duplicates Z: 81 66.591 2.164 0.922 0.767 0.963 0.575 CB 1.468 81 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 117 CC for partial structure against native data = 40.63 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.706, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.717, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.721, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.726, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.731, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.731, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 676 peaks > 0.5 sigma used to seed fragment search Space for about 185 unique residues taking solvent into account 146 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 41.656 2.256 1.217 0.883 0.950 0.400 CB 1.418 B: 23 33.657 2.150 0.705 0.874 0.864 0.864 CA 1.649 C: 17 48.985 2.422 1.162 0.948 1.000 0.688 CB 1.615 21 residues pruned to eliminate duplicates D: 23 34.062 2.173 0.595 0.892 0.955 0.773 CA 1.577 23 residues pruned to eliminate duplicates E: 21 46.008 2.305 0.867 0.936 0.950 0.800 CA 1.751 23 residues pruned to eliminate duplicates F: 21 31.720 2.227 0.516 0.908 0.950 0.800 CA 1.571 21 residues pruned to eliminate duplicates G: 21 36.360 2.269 0.831 0.910 0.950 0.850 CB 1.461 17 residues pruned to eliminate duplicates H: 20 44.513 2.387 0.982 0.932 1.000 0.737 CB 1.508 21 residues pruned to eliminate duplicates I: 21 40.867 2.275 1.149 0.887 0.950 0.650 CB 1.418 21 residues pruned to eliminate duplicates J: 21 42.409 2.282 1.154 0.874 0.950 0.650 CB 1.478 21 residues pruned to eliminate duplicates K: 20 36.025 2.351 0.691 0.929 1.000 0.895 CB 1.455 20 residues pruned to eliminate duplicates L: 21 29.796 2.229 0.511 0.926 1.000 0.800 CB 1.388 21 residues pruned to eliminate duplicates M: 21 46.341 2.284 0.864 0.926 0.950 0.700 CA 1.797 22 residues pruned to eliminate duplicates N: 21 42.938 2.278 0.771 0.932 0.950 0.900 CB 1.750 21 residues pruned to eliminate duplicates O: 28 40.892 2.168 0.982 0.918 0.926 0.444 CB 1.395 P: 39 40.325 2.094 0.675 0.763 0.895 0.737 CB 1.651 22 residues pruned to eliminate duplicates Q: 29 41.372 2.147 0.944 0.899 0.929 0.607 CB 1.442 29 residues pruned to eliminate duplicates R: 28 34.517 2.104 0.771 0.912 0.963 0.593 CB 1.311 28 residues pruned to eliminate duplicates S: 22 42.805 2.253 0.911 0.914 0.905 0.667 CA 1.696 22 residues pruned to eliminate duplicates T: 28 35.715 2.092 0.790 0.925 0.963 0.593 CB 1.338 28 residues pruned to eliminate duplicates U: 22 35.184 2.225 0.557 0.889 0.952 0.810 CA 1.676 22 residues pruned to eliminate duplicates V: 19 44.671 2.336 1.087 0.921 1.000 0.667 CB 1.520 19 residues pruned to eliminate duplicates W: 29 35.896 2.125 0.641 0.888 1.000 0.643 CB 1.401 29 residues pruned to eliminate duplicates X: 28 41.023 2.173 0.857 0.934 1.000 0.778 CB 1.365 28 residues pruned to eliminate duplicates Y: 21 40.982 2.264 0.864 0.926 1.000 0.650 CB 1.523 21 residues pruned to eliminate duplicates Z: 8 15.422 2.175 0.363 0.619 1.000 0.429 CB 1.757 8 residues pruned to eliminate duplicates Z: 20 40.380 2.382 0.856 0.935 1.000 0.842 CB 1.459 20 residues pruned to eliminate duplicates Z: 20 41.617 2.366 0.941 0.937 1.000 0.684 CB 1.446 20 residues pruned to eliminate duplicates Z: 29 36.023 2.154 0.671 0.924 0.964 0.643 CB 1.378 28 residues pruned to eliminate duplicates Z: 30 28.724 2.137 0.373 0.913 0.931 0.655 CB 1.381 30 residues pruned to eliminate duplicates Z: 30 29.980 2.106 0.497 0.902 0.931 0.690 CB 1.353 30 residues pruned to eliminate duplicates Z: 30 41.043 2.136 0.912 0.901 1.000 0.483 CB 1.332 30 residues pruned to eliminate duplicates Z: 27 40.070 2.168 0.841 0.926 1.000 0.731 CB 1.381 27 residues pruned to eliminate duplicates Z: 21 40.329 2.275 0.777 0.924 0.900 0.650 CB 1.740 21 residues pruned to eliminate duplicates Z: 18 18.612 1.857 0.410 0.874 1.000 0.706 CB 1.255 Z: 21 33.726 2.220 0.787 0.908 0.950 0.750 CB 1.421 21 residues pruned to eliminate duplicates Z: 9 12.288 2.046 0.322 0.645 0.875 0.500 CA 1.602 9 residues pruned to eliminate duplicates Z: 21 39.669 2.250 0.994 0.858 1.000 0.600 CB 1.457 21 residues pruned to eliminate duplicates Z: 17 18.227 1.882 0.565 0.847 0.938 0.625 CB 1.225 18 residues pruned to eliminate duplicates Z: 21 32.419 2.250 0.701 0.893 0.950 0.800 CB 1.431 21 residues pruned to eliminate duplicates Z: 20 34.668 2.295 0.582 0.914 0.947 0.842 CA 1.636 20 residues pruned to eliminate duplicates Z: 28 32.186 2.087 0.583 0.902 0.963 0.889 CB 1.389 28 residues pruned to eliminate duplicates Z: 16 21.144 1.955 0.838 0.864 0.933 0.733 CB 1.193 15 residues pruned to eliminate duplicates Z: 22 19.220 1.908 0.424 0.646 0.905 0.476 CB 1.488 21 residues pruned to eliminate duplicates Z: 13 11.231 2.001 0.147 0.905 0.917 0.667 CB 1.097 13 residues pruned to eliminate duplicates Z: 23 45.607 2.198 0.878 0.917 0.955 0.591 CA 1.741 23 residues pruned to eliminate duplicates Z: 11 12.226 1.654 0.398 0.865 1.000 1.000 CB 1.225 11 residues pruned to eliminate duplicates Z: 21 45.105 2.298 0.862 0.939 0.950 0.600 CA 1.724 20 residues pruned to eliminate duplicates Z: 28 38.256 2.166 0.736 0.916 1.000 0.704 CB 1.383 28 residues pruned to eliminate duplicates Z: 31 26.157 1.900 0.462 0.871 0.967 0.767 CB 1.296 28 residues pruned to eliminate duplicates Z: 23 43.785 2.181 0.866 0.926 0.955 0.455 CA 1.686 22 residues pruned to eliminate duplicates Z: 16 14.601 1.904 0.288 0.844 0.867 0.600 CB 1.319 16 residues pruned to eliminate duplicates Z: 9 17.269 1.823 0.555 0.813 1.000 0.500 C 1.640 9 residues pruned to eliminate duplicates Z: 11 20.730 2.061 0.688 0.922 1.000 0.800 CA 1.325 Z: 13 23.365 2.028 0.853 0.932 0.917 0.667 CA 1.367 12 residues pruned to eliminate duplicates Z: 12 26.602 2.047 0.954 0.927 1.000 0.727 CA 1.406 12 residues pruned to eliminate duplicates Z: 7 9.034 1.573 0.756 0.661 0.833 0.667 CB 1.380 Z: 28 32.724 2.018 0.748 0.938 0.926 0.630 CB 1.342 32 residues pruned to eliminate duplicates Z: 21 41.289 2.269 1.035 0.920 1.000 0.250 CB 1.408 21 residues pruned to eliminate duplicates Z: 9 13.792 1.709 0.717 0.883 0.875 0.875 CB 1.373 10 residues pruned to eliminate duplicates Z: 17 18.516 1.920 0.517 0.834 0.938 0.812 CB 1.271 17 residues pruned to eliminate duplicates Z: 27 36.690 2.093 0.802 0.771 0.923 0.769 CA 1.627 27 residues pruned to eliminate duplicates Z: 27 29.859 2.116 0.735 0.882 0.923 0.538 CB 1.250 27 residues pruned to eliminate duplicates Z: 16 22.798 1.931 0.687 0.904 1.000 0.867 CB 1.287 17 residues pruned to eliminate duplicates Z: 13 18.764 1.979 0.628 0.903 1.000 0.917 CA 1.198 13 residues pruned to eliminate duplicates Z: 23 41.190 2.208 0.850 0.922 0.909 0.727 CA 1.663 23 residues pruned to eliminate duplicates Z: 22 38.373 2.253 0.711 0.909 0.905 0.810 CA 1.704 22 residues pruned to eliminate duplicates Z: 13 14.347 1.675 0.482 0.813 1.000 0.500 N 1.271 12 residues pruned to eliminate duplicates Z: 12 25.345 2.066 0.873 0.920 1.000 0.818 CA 1.391 12 residues pruned to eliminate duplicates Z: 12 24.334 2.043 0.818 0.919 1.000 0.909 CA 1.392 12 residues pruned to eliminate duplicates Z: 6 9.252 1.737 0.710 0.740 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 25 42.121 2.179 1.024 0.940 0.958 0.667 CB 1.413 25 residues pruned to eliminate duplicates Z: 21 43.178 2.228 1.019 0.950 1.000 0.400 CB 1.480 21 residues pruned to eliminate duplicates Z: 7 7.663 1.755 0.277 0.819 0.833 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 10 10.881 1.647 0.373 0.862 0.889 0.889 N 1.325 10 residues pruned to eliminate duplicates Z: 25 42.965 2.120 0.940 0.822 0.958 0.750 CB 1.683 25 residues pruned to eliminate duplicates Z: 14 15.755 1.872 0.734 0.857 0.923 0.846 CA 1.075 14 residues pruned to eliminate duplicates Z: 13 21.566 1.902 0.862 0.897 1.000 0.917 CA 1.258 13 residues pruned to eliminate duplicates Z: 10 11.842 1.573 0.502 0.828 1.000 0.556 N 1.258 10 residues pruned to eliminate duplicates Z: 22 47.156 2.231 0.988 0.904 0.952 0.571 CB 1.734 22 residues pruned to eliminate duplicates Z: 13 19.516 1.928 0.856 0.862 1.000 0.833 CA 1.156 13 residues pruned to eliminate duplicates Z: 28 42.591 2.109 0.912 0.929 1.000 0.630 CB 1.423 28 residues pruned to eliminate duplicates Z: 21 46.240 2.257 1.047 0.917 0.900 0.500 CB 1.754 21 residues pruned to eliminate duplicates Z: 29 33.055 2.142 0.508 0.917 0.964 0.857 CB 1.416 29 residues pruned to eliminate duplicates Z: 10 9.748 1.563 0.383 0.820 1.000 0.778 N 1.138 10 residues pruned to eliminate duplicates Z: 27 32.461 2.119 0.625 0.927 0.923 0.846 CB 1.404 27 residues pruned to eliminate duplicates Z: 10 12.271 1.673 0.314 0.880 1.000 0.667 N 1.348 10 residues pruned to eliminate duplicates Z: 18 43.544 2.337 1.095 0.923 1.000 0.529 CB 1.516 18 residues pruned to eliminate duplicates Z: 16 23.197 1.897 0.885 0.892 0.933 0.733 CB 1.289 17 residues pruned to eliminate duplicates Z: 40 36.307 2.055 0.727 0.794 0.949 0.564 CB 1.335 30 residues pruned to eliminate duplicates Z: 17 21.852 1.869 0.805 0.889 1.000 0.688 CB 1.166 17 residues pruned to eliminate duplicates Z: 14 7.427 1.649 0.273 0.536 0.769 0.462 CA 1.232 15 residues pruned to eliminate duplicates Z: 12 18.668 1.970 0.505 0.900 1.000 1.000 CA 1.356 12 residues pruned to eliminate duplicates Z: 14 14.405 1.887 0.289 0.882 1.000 0.923 CB 1.189 14 residues pruned to eliminate duplicates Z: 14 24.527 1.970 0.949 0.920 1.000 0.846 CB 1.248 14 residues pruned to eliminate duplicates Z: 13 18.190 1.865 0.772 0.854 0.917 0.667 CA 1.280 13 residues pruned to eliminate duplicates Z: 15 24.926 1.936 0.968 0.910 1.000 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 25 40.118 2.197 0.839 0.937 1.000 0.625 CB 1.410 25 residues pruned to eliminate duplicates Z: 27 32.552 2.108 0.558 0.933 0.962 0.885 CB 1.411 27 residues pruned to eliminate duplicates Z: 6 5.675 1.578 0.255 0.585 1.000 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 30 38.680 2.076 0.898 0.940 0.931 0.448 CB 1.359 30 residues pruned to eliminate duplicates Z: 28 43.255 2.158 0.986 0.925 0.963 0.704 CB 1.416 28 residues pruned to eliminate duplicates Z: 16 25.773 1.914 0.988 0.902 1.000 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 22 41.012 2.230 0.891 0.905 0.905 0.667 CB 1.670 22 residues pruned to eliminate duplicates Z: 10 5.425 1.706 0.541 0.467 0.778 0.444 CB 0.914 10 residues pruned to eliminate duplicates Z: 22 43.693 2.324 1.062 0.865 1.000 0.619 CB 1.458 22 residues pruned to eliminate duplicates Z: 26 30.082 2.140 0.601 0.945 0.920 0.600 CB 1.321 26 residues pruned to eliminate duplicates Z: 28 21.694 2.006 0.223 0.897 0.963 0.852 CB 1.265 28 residues pruned to eliminate duplicates Z: 24 26.846 2.104 0.602 0.611 0.957 0.652 CB 1.563 24 residues pruned to eliminate duplicates Z: 23 23.220 2.078 0.876 0.561 0.864 0.545 CB 1.386 23 residues pruned to eliminate duplicates Z: 10 10.757 1.667 0.410 0.838 0.889 0.778 N 1.283 10 residues pruned to eliminate duplicates Z: 39 35.305 2.069 0.649 0.737 0.947 0.579 CB 1.433 40 residues pruned to eliminate duplicates Z: 17 40.721 2.337 0.969 0.917 1.000 0.812 CB 1.561 17 residues pruned to eliminate duplicates Z: 8 9.433 1.963 -0.004 0.791 1.000 0.286 CB 1.412 8 residues pruned to eliminate duplicates Z: 17 16.513 1.882 0.425 0.892 0.938 0.812 CB 1.179 17 residues pruned to eliminate duplicates Z: 16 20.160 1.919 0.481 0.910 1.000 0.867 CB 1.299 16 residues pruned to eliminate duplicates Z: 9 9.375 1.661 0.366 0.863 0.875 0.500 N 1.225 9 residues pruned to eliminate duplicates Z: 21 45.808 2.322 0.817 0.901 1.000 0.950 CB 1.734 21 residues pruned to eliminate duplicates Z: 53 37.894 2.031 0.845 0.711 0.923 0.519 CB 1.254 55 residues pruned to eliminate duplicates Z: 9 5.429 1.491 0.149 0.700 1.000 0.500 CB 0.933 8 residues pruned to eliminate duplicates Z: 36 37.496 2.050 0.741 0.791 1.000 0.629 CB 1.375 36 residues pruned to eliminate duplicates Z: 27 33.052 2.080 0.650 0.930 0.962 0.846 CB 1.373 27 residues pruned to eliminate duplicates Z: 8 8.231 1.965 0.616 0.496 0.857 0.714 CB 1.147 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.358 1.689 0.143 0.683 1.000 0.571 CB 1.218 8 residues pruned to eliminate duplicates Z: 33 34.340 2.113 0.516 0.801 1.000 0.719 CB 1.457 33 residues pruned to eliminate duplicates Z: 50 43.751 2.073 0.658 0.801 0.980 0.878 CB 1.427 50 residues pruned to eliminate duplicates Z: 8 8.196 1.693 0.338 0.662 1.000 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 51 41.537 2.069 0.599 0.789 0.980 0.780 CB 1.406 51 residues pruned to eliminate duplicates Z: 49 33.877 2.023 0.573 0.699 0.896 0.646 CB 1.432 49 residues pruned to eliminate duplicates Z: 52 45.570 2.038 0.760 0.788 0.980 0.745 CB 1.408 52 residues pruned to eliminate duplicates Z: 37 34.337 2.055 0.582 0.835 1.000 0.694 CB 1.318 37 residues pruned to eliminate duplicates Z: 52 47.641 2.051 0.755 0.801 1.000 0.804 CB 1.424 50 residues pruned to eliminate duplicates Z: 29 37.931 2.160 0.704 0.929 1.000 0.714 CB 1.362 29 residues pruned to eliminate duplicates Z: 51 40.574 2.050 0.623 0.766 0.980 0.700 CB 1.390 51 residues pruned to eliminate duplicates Z: 27 33.711 2.101 0.633 0.921 0.962 0.769 CB 1.411 27 residues pruned to eliminate duplicates Z: 51 45.223 2.073 0.787 0.803 0.960 0.720 CB 1.380 51 residues pruned to eliminate duplicates Z: 51 45.178 2.065 0.850 0.806 0.940 0.760 CB 1.362 51 residues pruned to eliminate duplicates Z: 51 46.464 2.052 0.762 0.791 1.000 0.620 CB 1.408 51 residues pruned to eliminate duplicates Z: 52 47.045 2.035 0.848 0.779 0.980 0.784 CB 1.397 52 residues pruned to eliminate duplicates Z: 45 43.764 2.103 0.785 0.826 0.955 0.795 CB 1.388 45 residues pruned to eliminate duplicates Z: 52 48.566 2.047 0.846 0.795 0.980 0.627 CB 1.418 52 residues pruned to eliminate duplicates Z: 28 40.172 2.169 0.852 0.915 0.963 0.556 CB 1.412 28 residues pruned to eliminate duplicates Z: 52 47.411 2.042 0.829 0.782 0.980 0.706 CB 1.415 52 residues pruned to eliminate duplicates Z: 46 39.272 2.049 0.741 0.758 0.956 0.578 CB 1.366 46 residues pruned to eliminate duplicates Z: 51 44.245 2.059 0.723 0.812 0.980 0.680 CB 1.371 51 residues pruned to eliminate duplicates Z: 53 44.868 2.012 0.838 0.780 0.962 0.692 CB 1.367 53 residues pruned to eliminate duplicates Z: 51 46.917 2.067 0.796 0.808 0.980 0.680 CB 1.395 51 residues pruned to eliminate duplicates Z: 28 42.800 2.124 1.011 0.924 1.000 0.593 CB 1.354 28 residues pruned to eliminate duplicates Z: 50 47.944 2.074 0.759 0.820 1.000 0.592 CB 1.423 50 residues pruned to eliminate duplicates Z: 52 48.923 2.037 0.857 0.788 1.000 0.647 CB 1.406 52 residues pruned to eliminate duplicates Z: 51 48.396 2.073 0.847 0.801 0.980 0.620 CB 1.402 51 residues pruned to eliminate duplicates Z: 44 47.649 2.120 0.911 0.844 0.953 0.605 CB 1.399 44 residues pruned to eliminate duplicates Z: 50 44.769 2.062 0.854 0.796 0.939 0.592 CB 1.375 50 residues pruned to eliminate duplicates Z: 32 44.037 2.176 0.966 0.807 0.968 0.613 CB 1.462 32 residues pruned to eliminate duplicates Z: 35 35.657 2.015 0.856 0.781 0.971 0.529 CB 1.316 35 residues pruned to eliminate duplicates Z: 78 49.405 2.062 0.823 0.726 0.935 0.649 CB 1.306 94 residues pruned to eliminate duplicates Z: 21 35.832 2.275 0.730 0.886 1.000 0.800 CB 1.468 21 residues pruned to eliminate duplicates Z: 83 55.508 2.104 0.710 0.737 0.951 0.695 CB 1.449 83 residues pruned to eliminate duplicates Z: 23 39.268 2.149 0.943 0.903 1.000 0.818 CB 1.429 23 residues pruned to eliminate duplicates Z: 70 49.729 2.065 0.769 0.728 0.986 0.536 CB 1.354 69 residues pruned to eliminate duplicates Z: 21 39.737 2.269 0.852 0.897 1.000 0.750 CB 1.513 21 residues pruned to eliminate duplicates Z: 62 48.718 2.120 0.892 0.737 0.918 0.508 CB 1.369 62 residues pruned to eliminate duplicates Z: 81 49.582 2.068 0.648 0.730 0.963 0.675 CB 1.373 81 residues pruned to eliminate duplicates Z: 20 45.630 2.378 1.051 0.946 1.000 0.789 CB 1.485 20 residues pruned to eliminate duplicates Z: 45 37.573 2.107 0.739 0.737 0.932 0.636 CB 1.341 45 residues pruned to eliminate duplicates Z: 31 35.904 2.155 0.996 0.710 0.900 0.500 CB 1.400 31 residues pruned to eliminate duplicates Z: 30 34.190 2.118 0.899 0.703 0.966 0.448 CB 1.359 30 residues pruned to eliminate duplicates Z: 24 38.931 2.326 1.035 0.808 0.913 0.522 CB 1.436 24 residues pruned to eliminate duplicates Z: 44 41.345 2.104 0.828 0.759 0.977 0.581 CB 1.334 44 residues pruned to eliminate duplicates Z: 44 34.299 2.102 0.632 0.724 0.907 0.605 CB 1.374 44 residues pruned to eliminate duplicates Z: 24 39.894 2.235 1.172 0.776 0.957 0.348 CB 1.404 24 residues pruned to eliminate duplicates Z: 42 44.300 2.142 0.865 0.743 1.000 0.610 CB 1.393 42 residues pruned to eliminate duplicates Z: 29 37.212 2.148 1.016 0.735 1.000 0.500 CB 1.315 29 residues pruned to eliminate duplicates Z: 64 53.768 2.116 0.904 0.749 0.984 0.635 CB 1.368 64 residues pruned to eliminate duplicates Z: 33 39.501 2.206 0.959 0.727 0.969 0.594 CB 1.360 33 residues pruned to eliminate duplicates Z: 45 39.686 2.108 0.836 0.724 0.932 0.568 CB 1.355 45 residues pruned to eliminate duplicates Z: 43 41.230 2.094 0.796 0.726 1.000 0.762 CB 1.380 43 residues pruned to eliminate duplicates Z: 45 36.099 2.102 0.768 0.723 0.886 0.523 CB 1.351 45 residues pruned to eliminate duplicates Z: 81 52.528 2.043 0.800 0.733 0.975 0.637 CB 1.328 81 residues pruned to eliminate duplicates Z: 32 40.168 2.169 1.072 0.678 1.000 0.419 CB 1.362 32 residues pruned to eliminate duplicates Z: 28 38.542 2.222 1.094 0.736 0.926 0.481 CB 1.393 28 residues pruned to eliminate duplicates Z: 27 40.595 2.280 1.023 0.751 0.962 0.500 CB 1.434 27 residues pruned to eliminate duplicates Z: 45 37.420 2.098 0.725 0.715 0.955 0.545 CB 1.344 45 residues pruned to eliminate duplicates Z: 63 38.854 2.037 0.563 0.707 0.903 0.694 CB 1.422 63 residues pruned to eliminate duplicates Z: 42 43.630 2.165 0.859 0.793 0.976 0.634 CB 1.342 42 residues pruned to eliminate duplicates Z: 45 40.341 2.091 0.891 0.724 0.932 0.523 CB 1.349 45 residues pruned to eliminate duplicates Z: 16 20.867 1.960 0.638 0.849 1.000 0.800 CB 1.244 16 residues pruned to eliminate duplicates Z: 82 53.070 2.069 0.762 0.741 0.963 0.556 CB 1.353 82 residues pruned to eliminate duplicates Z: 43 42.518 2.145 0.856 0.756 0.952 0.524 CB 1.378 43 residues pruned to eliminate duplicates Z: 45 41.451 2.105 0.898 0.721 0.955 0.614 CB 1.342 45 residues pruned to eliminate duplicates Z: 44 44.063 2.124 0.966 0.758 0.953 0.535 CB 1.342 44 residues pruned to eliminate duplicates Z: 45 40.989 2.109 0.942 0.736 0.932 0.500 CB 1.310 45 residues pruned to eliminate duplicates Z: 63 49.920 2.042 0.866 0.721 0.935 0.581 CB 1.456 63 residues pruned to eliminate duplicates Z: 84 61.202 2.123 0.796 0.751 0.976 0.627 CB 1.443 84 residues pruned to eliminate duplicates Z: 42 45.055 2.169 0.967 0.778 0.951 0.610 CB 1.357 42 residues pruned to eliminate duplicates Z: 45 41.549 2.103 0.947 0.718 0.955 0.500 CB 1.315 45 residues pruned to eliminate duplicates Z: 76 58.104 2.095 0.961 0.782 0.973 0.480 CB 1.308 76 residues pruned to eliminate duplicates Z: 41 43.858 2.154 1.070 0.784 0.925 0.550 CB 1.309 41 residues pruned to eliminate duplicates Z: 56 45.299 2.024 0.649 0.780 0.964 0.727 CB 1.483 56 residues pruned to eliminate duplicates Z: 21 17.338 1.936 0.399 0.584 0.900 0.550 CB 1.467 21 residues pruned to eliminate duplicates Z: 57 51.436 2.056 0.802 0.794 0.964 0.786 CB 1.487 57 residues pruned to eliminate duplicates Z: 10 14.239 1.691 0.495 0.868 1.000 0.778 CB 1.373 10 residues pruned to eliminate duplicates Z: 39 47.835 2.178 0.683 0.778 1.000 0.789 CB 1.657 39 residues pruned to eliminate duplicates Z: 9 14.745 1.741 0.690 0.855 1.000 0.750 CA 1.308 9 residues pruned to eliminate duplicates Z: 39 44.900 2.128 0.724 0.758 0.947 0.737 CB 1.666 39 residues pruned to eliminate duplicates Z: 82 62.235 2.154 0.823 0.751 0.951 0.568 CB 1.480 82 residues pruned to eliminate duplicates Z: 39 42.381 2.128 0.630 0.754 0.947 0.737 CB 1.669 39 residues pruned to eliminate duplicates Z: 39 42.285 2.116 0.668 0.753 0.947 0.868 CB 1.637 39 residues pruned to eliminate duplicates Z: 40 39.646 2.097 0.512 0.779 0.974 0.821 CB 1.607 40 residues pruned to eliminate duplicates Z: 39 47.403 2.161 0.673 0.796 1.000 0.737 CB 1.641 39 residues pruned to eliminate duplicates Z: 40 44.742 2.139 0.615 0.780 1.000 0.846 CB 1.620 40 residues pruned to eliminate duplicates Z: 39 49.078 2.164 0.792 0.770 0.974 0.789 CB 1.661 39 residues pruned to eliminate duplicates Z: 39 47.820 2.130 0.770 0.779 0.974 0.789 CB 1.653 39 residues pruned to eliminate duplicates Z: 39 47.793 2.134 0.795 0.757 0.974 0.763 CB 1.654 39 residues pruned to eliminate duplicates Z: 57 47.433 2.052 0.727 0.758 0.946 0.714 CB 1.502 57 residues pruned to eliminate duplicates Z: 39 46.239 2.163 0.680 0.767 0.974 0.763 CB 1.673 39 residues pruned to eliminate duplicates Z: 40 39.848 2.111 0.601 0.724 0.949 0.692 CB 1.626 40 residues pruned to eliminate duplicates Z: 31 47.078 2.264 0.783 0.763 0.967 0.767 CB 1.743 31 residues pruned to eliminate duplicates Z: 30 52.646 2.321 0.849 0.792 1.000 0.828 CB 1.764 30 residues pruned to eliminate duplicates Z: 21 46.816 2.302 0.858 0.904 1.000 0.800 CA 1.744 21 residues pruned to eliminate duplicates Z: 32 46.093 2.192 0.890 0.743 0.935 0.742 CB 1.718 32 residues pruned to eliminate duplicates Z: 38 47.144 2.166 0.690 0.796 1.000 0.676 CB 1.634 38 residues pruned to eliminate duplicates Z: 42 41.933 2.057 0.691 0.747 0.951 0.683 CB 1.587 42 residues pruned to eliminate duplicates Z: 38 48.881 2.195 0.720 0.778 1.000 0.730 CB 1.666 38 residues pruned to eliminate duplicates Z: 31 46.483 2.224 0.809 0.763 0.967 0.567 CB 1.727 31 residues pruned to eliminate duplicates Z: 38 51.454 2.199 0.821 0.778 0.973 0.676 CB 1.699 38 residues pruned to eliminate duplicates Z: 22 47.171 2.253 1.025 0.918 0.905 0.429 CA 1.759 22 residues pruned to eliminate duplicates Z: 31 48.942 2.234 0.898 0.772 0.967 0.600 CB 1.713 31 residues pruned to eliminate duplicates Z: 82 64.098 2.104 0.976 0.776 0.951 0.617 CB 1.412 82 residues pruned to eliminate duplicates Z: 39 49.172 2.154 0.809 0.778 0.974 0.632 CB 1.644 39 residues pruned to eliminate duplicates Z: 20 49.658 2.355 0.997 0.921 0.947 0.632 CB 1.799 20 residues pruned to eliminate duplicates Z: 83 63.308 2.114 0.903 0.755 0.963 0.585 CB 1.437 83 residues pruned to eliminate duplicates Z: 38 46.663 2.143 0.811 0.765 0.946 0.676 CB 1.652 38 residues pruned to eliminate duplicates Z: 81 63.901 2.144 0.906 0.769 0.963 0.538 CB 1.431 81 residues pruned to eliminate duplicates Z: 39 48.826 2.161 0.828 0.751 0.974 0.605 CB 1.646 39 residues pruned to eliminate duplicates Z: 34 46.764 2.197 0.843 0.721 0.970 0.515 CB 1.698 34 residues pruned to eliminate duplicates Z: 55 52.665 2.082 0.856 0.777 0.963 0.611 CB 1.509 55 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 117 CC for partial structure against native data = 40.84 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.507, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.774 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.725, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.736, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.737, Connect. = 0.806 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.31 - 3.39 - 2.95 - 2.67 - 2.48 - 2.33 - 2.21 - 2.11 - 2.03 - 1.96 0.724 0.703 0.715 0.741 0.711 0.685 0.646 0.598 0.545 0.528 0.858 0.842 0.867 0.899 0.859 0.829 0.788 0.741 0.682 0.655 N 1288 1301 1292 1304 1250 1299 1286 1305 1252 1268 Estimated mean FOM = 0.660 Pseudo-free CC = 68.27 % Best trace (cycle 1 with CC 41.60%) was saved as ./2pv4-1.9-parrot-noncs/2pv4-1.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 1.1 - FFTs and peak-searches 5.0 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 267.5 - Tripeptide search 2544.5 - Chain tracing 0.0 - NCS analysis 2.8 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:32:18 Total time: 2821.17 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 47.24 Used memory is bytes: 3656176