null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:18:30 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: ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.ins Phases from ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.phi Native data from ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.hkl Listing output to ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.lst Phases output to ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 32 2 1 Allowed origin shift code: 10 15409 Reflections read from file ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.phi 15409 Reflections read from file ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.hkl 15409 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000084h^2 -0.000084k^2 +0.000074l^2 +0.000000kl +0.000000hl -0.000084hk 7 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 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|> = 0.746 = 0.300, Contrast = 0.406, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.724, Connect. = 0.775 for dens.mod. cycle 3 = 0.300, Contrast = 0.776, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.795, Connect. = 0.797 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.809, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.811, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 712 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.656 2.227 1.106 0.901 0.889 0.667 CA 1.681 B: 19 45.456 2.275 1.117 0.894 0.944 0.667 CA 1.690 C: 21 43.484 2.088 1.345 0.899 0.950 0.750 CA 1.494 19 residues pruned to eliminate duplicates D: 20 50.563 2.252 1.244 0.940 1.000 0.526 CB 1.594 E: 19 44.425 2.292 1.038 0.907 1.000 0.944 CA 1.594 19 residues pruned to eliminate duplicates F: 20 47.313 2.207 1.302 0.915 1.000 0.789 CA 1.510 20 residues pruned to eliminate duplicates G: 20 47.617 2.162 1.420 0.907 0.947 0.737 CA 1.566 20 residues pruned to eliminate duplicates H: 19 50.781 2.307 1.253 0.898 1.000 0.889 CA 1.646 19 residues pruned to eliminate duplicates I: 19 51.594 2.319 1.363 0.875 1.000 0.778 CA 1.614 20 residues pruned to eliminate duplicates J: 21 51.679 2.246 1.140 0.883 1.000 0.550 CA 1.739 19 residues pruned to eliminate duplicates K: 21 56.496 2.332 1.245 0.965 1.000 0.850 CB 1.647 20 residues pruned to eliminate duplicates L: 21 48.130 2.235 1.043 0.947 1.000 0.650 CB 1.629 21 residues pruned to eliminate duplicates M: 19 57.466 2.284 1.528 0.905 1.000 0.611 CA 1.670 19 residues pruned to eliminate duplicates N: 20 41.928 2.174 1.094 0.894 0.947 0.737 CA 1.601 20 residues pruned to eliminate duplicates O: 21 50.894 2.305 1.123 0.948 1.000 0.750 CB 1.605 21 residues pruned to eliminate duplicates P: 19 47.465 2.229 1.467 0.874 0.944 0.611 CB 1.568 19 residues pruned to eliminate duplicates Q: 23 45.501 2.193 1.053 0.944 1.000 0.727 CB 1.492 23 residues pruned to eliminate duplicates R: 19 40.237 2.221 1.019 0.887 1.000 0.833 CA 1.524 19 residues pruned to eliminate duplicates S: 19 51.082 2.275 1.187 0.923 1.000 0.722 CA 1.701 19 residues pruned to eliminate duplicates T: 19 47.423 2.316 1.075 0.920 1.000 0.944 CA 1.637 19 residues pruned to eliminate duplicates U: 22 43.816 2.182 1.082 0.932 0.952 0.762 CA 1.543 22 residues pruned to eliminate duplicates V: 22 40.319 2.187 0.896 0.948 1.000 0.905 CB 1.465 W: 17 39.921 2.318 1.000 0.901 1.000 0.875 CA 1.537 17 residues pruned to eliminate duplicates X: 22 37.022 2.209 0.783 0.948 1.000 0.905 CB 1.416 22 residues pruned to eliminate duplicates Y: 23 39.555 2.134 0.907 0.946 1.000 1.000 CB 1.434 23 residues pruned to eliminate duplicates Z: 21 36.974 2.171 0.673 0.949 1.000 0.800 CA 1.571 21 residues pruned to eliminate duplicates Z: 20 32.618 2.241 0.492 0.951 1.000 1.000 CA 1.543 20 residues pruned to eliminate duplicates Z: 21 32.493 2.054 0.937 0.865 0.950 0.850 CA 1.408 21 residues pruned to eliminate duplicates Z: 17 39.229 2.295 0.850 0.911 1.000 0.938 CA 1.637 17 residues pruned to eliminate duplicates Z: 19 50.631 2.322 1.237 0.962 1.000 0.722 CB 1.572 19 residues pruned to eliminate duplicates Z: 21 47.635 2.316 0.971 0.961 1.000 0.950 CB 1.597 21 residues pruned to eliminate duplicates Z: 22 36.670 2.267 0.591 0.956 1.000 0.952 CB 1.524 22 residues pruned to eliminate duplicates Z: 19 46.892 2.226 1.304 0.904 0.944 0.611 CA 1.624 19 residues pruned to eliminate duplicates Z: 44 48.606 2.165 1.032 0.762 0.930 0.744 CB 1.435 23 residues pruned to eliminate duplicates Z: 23 49.616 2.163 1.300 0.940 1.000 0.773 CB 1.476 22 residues pruned to eliminate duplicates Z: 19 31.134 2.229 0.525 0.923 1.000 0.944 CA 1.517 19 residues pruned to eliminate duplicates Z: 13 20.904 1.810 0.872 0.870 0.917 0.583 CB 1.419 13 residues pruned to eliminate duplicates Z: 20 48.828 2.269 1.162 0.907 1.000 0.842 CA 1.623 21 residues pruned to eliminate duplicates Z: 22 45.979 2.280 1.084 0.950 1.000 0.857 CB 1.457 22 residues pruned to eliminate duplicates Z: 18 46.413 2.333 1.067 0.910 1.000 0.824 CA 1.655 18 residues pruned to eliminate duplicates Z: 21 48.337 2.312 1.006 0.950 1.000 0.800 CB 1.608 21 residues pruned to eliminate duplicates Z: 20 45.263 2.268 1.034 0.906 1.000 0.789 CA 1.601 20 residues pruned to eliminate duplicates Z: 13 24.488 2.039 0.940 0.910 0.917 0.583 CA 1.383 Z: 23 45.484 2.143 1.091 0.955 1.000 0.955 CB 1.488 23 residues pruned to eliminate duplicates Z: 21 41.326 2.286 0.768 0.945 1.000 0.850 CB 1.582 21 residues pruned to eliminate duplicates Z: 20 45.606 2.270 1.197 0.889 0.895 0.789 CA 1.688 20 residues pruned to eliminate duplicates Z: 23 37.024 2.138 0.850 0.918 1.000 0.818 CB 1.407 23 residues pruned to eliminate duplicates Z: 19 51.987 2.251 1.416 0.904 0.944 0.556 CA 1.699 19 residues pruned to eliminate duplicates Z: 14 25.969 1.977 0.861 0.928 1.000 0.923 CA 1.371 14 residues pruned to eliminate duplicates Z: 18 51.114 2.368 1.298 0.911 0.941 0.941 CA 1.715 18 residues pruned to eliminate duplicates Z: 22 41.888 2.225 1.081 0.949 1.000 0.857 CB 1.363 22 residues pruned to eliminate duplicates Z: 21 36.019 2.253 0.536 0.944 1.000 0.950 CB 1.612 21 residues pruned to eliminate duplicates Z: 8 15.684 1.792 1.302 0.733 0.857 0.714 CB 1.360 Z: 24 39.841 2.059 1.016 0.901 1.000 0.696 CB 1.429 24 residues pruned to eliminate duplicates Z: 10 15.205 1.880 0.302 0.908 1.000 1.000 CB 1.470 10 residues pruned to eliminate duplicates Z: 24 30.205 2.084 0.615 0.952 0.913 0.609 CB 1.411 24 residues pruned to eliminate duplicates Z: 23 46.480 2.130 1.314 0.957 1.000 0.500 CB 1.380 23 residues pruned to eliminate duplicates Z: 8 12.187 1.936 0.337 0.827 1.000 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 63 66.066 2.210 1.146 0.756 0.952 0.629 CB 1.480 52 residues pruned to eliminate duplicates Z: 24 41.878 2.061 1.351 0.896 0.957 0.565 CB 1.349 24 residues pruned to eliminate duplicates Z: 22 41.921 2.212 1.024 0.950 1.000 0.952 CB 1.409 22 residues pruned to eliminate duplicates Z: 11 17.032 1.858 0.669 0.865 0.900 0.900 CA 1.413 11 residues pruned to eliminate duplicates Z: 13 19.690 2.067 0.420 0.927 1.000 0.917 CA 1.358 13 residues pruned to eliminate duplicates Z: 21 29.490 2.272 0.265 0.960 1.000 1.000 CA 1.572 21 residues pruned to eliminate duplicates Z: 20 38.590 2.166 0.965 0.861 1.000 0.579 CA 1.529 20 residues pruned to eliminate duplicates Z: 14 25.054 1.915 1.023 0.910 1.000 0.769 CA 1.272 13 residues pruned to eliminate duplicates Z: 18 52.775 2.309 1.396 0.906 0.941 0.529 CA 1.749 18 residues pruned to eliminate duplicates Z: 8 10.371 1.875 0.610 0.768 0.857 0.857 CA 1.195 8 residues pruned to eliminate duplicates Z: 23 47.253 2.135 1.279 0.947 1.000 0.818 CB 1.431 23 residues pruned to eliminate duplicates Z: 11 15.204 1.893 0.328 0.900 1.000 0.700 CA 1.367 11 residues pruned to eliminate duplicates Z: 13 18.613 2.004 0.776 0.689 0.917 0.500 CA 1.385 14 residues pruned to eliminate duplicates Z: 8 10.890 1.774 0.891 0.773 0.857 0.571 CA 1.124 8 residues pruned to eliminate duplicates Z: 10 13.016 1.889 0.537 0.902 0.889 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 13.195 1.844 0.659 0.798 1.000 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 16.524 2.081 0.812 0.775 1.000 0.667 CA 1.404 7 residues pruned to eliminate duplicates Z: 23 46.757 2.162 1.311 0.953 0.955 0.909 CB 1.439 23 residues pruned to eliminate duplicates Z: 14 18.246 1.941 0.543 0.858 0.923 0.923 CA 1.348 14 residues pruned to eliminate duplicates Z: 13 24.531 2.072 0.598 0.935 1.000 0.750 CA 1.490 13 residues pruned to eliminate duplicates Z: 19 44.784 2.241 1.298 0.899 0.944 0.722 CA 1.551 19 residues pruned to eliminate duplicates Z: 14 19.456 1.942 0.709 0.951 1.000 0.769 CB 1.120 Z: 14 22.390 1.964 0.660 0.935 1.000 0.692 CB 1.327 14 residues pruned to eliminate duplicates Z: 14 25.325 1.956 0.914 0.916 1.000 0.538 CA 1.325 14 residues pruned to eliminate duplicates Z: 21 52.316 2.292 1.204 0.957 1.000 0.600 CB 1.589 21 residues pruned to eliminate duplicates Z: 19 47.268 2.267 1.134 0.897 1.000 0.778 CA 1.648 19 residues pruned to eliminate duplicates Z: 22 44.097 2.230 1.104 0.950 1.000 0.762 CB 1.415 22 residues pruned to eliminate duplicates Z: 24 41.332 2.103 1.140 0.890 0.957 0.739 CB 1.440 24 residues pruned to eliminate duplicates Z: 17 21.428 1.992 0.714 0.799 0.812 0.375 CB 1.486 17 residues pruned to eliminate duplicates Z: 11 19.661 2.084 0.462 0.922 1.000 1.000 CA 1.434 11 residues pruned to eliminate duplicates Z: 12 19.491 1.855 0.736 0.891 1.000 0.545 CB 1.312 12 residues pruned to eliminate duplicates Z: 12 24.519 2.099 0.594 0.898 1.000 0.636 CA 1.580 12 residues pruned to eliminate duplicates Z: 13 19.684 2.003 0.482 0.892 1.000 0.917 CA 1.376 13 residues pruned to eliminate duplicates Z: 27 44.690 2.203 1.237 0.845 0.962 0.577 CB 1.375 27 residues pruned to eliminate duplicates 8 1.977 1.561 0.052 0.217 0.714 0.286 CB 0.888 ? Z: 22 30.846 2.261 0.425 0.932 1.000 0.857 CB 1.458 22 residues pruned to eliminate duplicates Z: 23 47.468 2.138 1.328 0.949 0.955 0.727 CB 1.470 23 residues pruned to eliminate duplicates Z: 7 7.074 1.810 0.574 0.831 1.000 0.333 CB 0.762 7 residues pruned to eliminate duplicates Z: 33 41.696 2.158 1.252 0.721 0.938 0.594 CB 1.325 33 residues pruned to eliminate duplicates Z: 11 13.876 1.876 0.631 0.786 0.900 0.400 CB 1.239 11 residues pruned to eliminate duplicates Z: 8 9.938 1.825 0.648 0.795 0.857 0.857 CA 1.125 8 residues pruned to eliminate duplicates Z: 23 40.769 2.105 1.065 0.913 1.000 0.818 CB 1.415 23 residues pruned to eliminate duplicates Z: 31 53.792 2.236 1.020 0.863 0.967 0.633 CA 1.650 33 residues pruned to eliminate duplicates Z: 11 10.728 1.777 0.474 0.818 0.800 0.800 CB 1.228 11 residues pruned to eliminate duplicates Z: 11 16.979 1.828 0.718 0.821 1.000 0.400 CA 1.295 11 residues pruned to eliminate duplicates Z: 13 14.723 1.935 0.303 0.917 1.000 0.917 CB 1.190 13 residues pruned to eliminate duplicates Z: 6 6.223 1.657 0.859 0.647 0.800 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 6.060 1.640 0.820 0.376 1.000 0.600 CB 1.037 Z: 20 34.257 2.092 0.929 0.892 0.947 0.842 CA 1.476 20 residues pruned to eliminate duplicates Z: 12 18.107 1.831 0.647 0.847 1.000 0.636 CA 1.344 12 residues pruned to eliminate duplicates Z: 20 50.319 2.307 1.229 0.957 1.000 0.632 CB 1.541 20 residues pruned to eliminate duplicates Z: 19 56.434 2.248 1.448 0.905 1.000 0.833 CA 1.720 19 residues pruned to eliminate duplicates Z: 23 36.161 2.136 0.760 0.913 1.000 0.909 CB 1.451 28 residues pruned to eliminate duplicates Z: 22 52.345 2.144 1.333 0.944 1.000 0.667 CB 1.581 22 residues pruned to eliminate duplicates Z: 14 22.242 1.953 0.693 0.938 1.000 0.846 CB 1.297 14 residues pruned to eliminate duplicates Z: 15 19.867 1.882 0.814 0.938 0.929 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 10 18.127 1.958 0.584 0.866 1.000 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 64 59.227 2.171 0.902 0.750 0.968 0.762 CB 1.493 64 residues pruned to eliminate duplicates Z: 14 22.416 1.960 0.656 0.939 1.000 0.615 CB 1.331 14 residues pruned to eliminate duplicates Z: 13 21.658 2.055 0.529 0.910 1.000 0.750 CA 1.411 13 residues pruned to eliminate duplicates Z: 12 13.815 1.721 0.270 0.911 1.000 0.818 CA 1.351 12 residues pruned to eliminate duplicates Z: 9 12.596 1.924 0.686 0.845 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 14 18.040 1.942 0.519 0.908 1.000 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 15 20.979 1.907 0.482 0.942 1.000 0.786 CA 1.377 15 residues pruned to eliminate duplicates Z: 31 48.706 2.155 0.984 0.787 1.000 0.733 CA 1.617 31 residues pruned to eliminate duplicates Z: 11 25.026 2.134 0.947 0.923 0.900 0.500 CB 1.487 11 residues pruned to eliminate duplicates Z: 22 42.962 2.176 0.952 0.873 1.000 0.762 CB 1.609 22 residues pruned to eliminate duplicates Z: 13 21.670 1.946 0.918 0.770 1.000 0.667 CB 1.320 13 residues pruned to eliminate duplicates Z: 14 20.188 1.871 0.713 0.761 1.000 0.615 CB 1.386 14 residues pruned to eliminate duplicates Z: 9 16.234 2.041 0.647 0.885 1.000 0.875 CA 1.233 9 residues pruned to eliminate duplicates Z: 23 47.042 2.183 1.136 0.945 1.000 0.818 CB 1.489 23 residues pruned to eliminate duplicates Z: 14 20.544 1.917 0.950 0.912 0.923 0.769 CB 1.170 14 residues pruned to eliminate duplicates Z: 22 47.030 2.218 1.260 0.955 1.000 0.857 CB 1.407 22 residues pruned to eliminate duplicates Z: 11 10.061 1.667 0.499 0.631 0.900 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 22 49.476 2.244 1.260 0.956 1.000 0.952 CB 1.463 22 residues pruned to eliminate duplicates Z: 23 34.962 2.106 0.644 0.948 1.000 0.955 CA 1.486 23 residues pruned to eliminate duplicates Z: 15 16.473 1.855 0.416 0.916 1.000 0.786 CB 1.183 15 residues pruned to eliminate duplicates Z: 15 41.884 2.235 1.294 0.895 0.929 0.714 CA 1.686 15 residues pruned to eliminate duplicates Z: 14 21.153 1.946 0.700 0.940 1.000 0.923 CB 1.231 14 residues pruned to eliminate duplicates Z: 13 23.622 2.079 0.644 0.912 1.000 0.750 CA 1.414 13 residues pruned to eliminate duplicates Z: 14 17.046 1.898 0.550 0.929 1.000 0.923 CB 1.125 14 residues pruned to eliminate duplicates Z: 43 36.360 1.924 1.074 0.634 0.905 0.476 CB 1.371 43 residues pruned to eliminate duplicates Z: 13 17.646 2.017 0.642 0.929 0.917 0.750 CB 1.174 13 residues pruned to eliminate duplicates Z: 15 18.668 1.865 0.617 0.911 0.929 0.571 CB 1.263 15 residues pruned to eliminate duplicates Z: 6 6.779 1.883 0.667 0.651 0.600 0.400 CB 1.399 6 residues pruned to eliminate duplicates Z: 14 17.824 1.949 0.514 0.937 0.923 0.923 CB 1.263 14 residues pruned to eliminate duplicates Z: 35 34.994 2.087 0.801 0.660 0.941 0.676 CB 1.462 34 residues pruned to eliminate duplicates Z: 11 11.244 1.709 0.682 0.631 0.900 0.400 CA 1.215 Z: 8 4.526 1.772 0.473 0.266 0.714 0.429 CB 1.198 Z: 16 13.828 1.737 0.659 0.636 0.800 0.600 CB 1.364 16 residues pruned to eliminate duplicates Z: 35 30.310 2.100 0.623 0.648 0.941 0.647 CB 1.412 35 residues pruned to eliminate duplicates Z: 12 15.325 1.849 0.575 0.821 1.000 0.818 CB 1.200 12 residues pruned to eliminate duplicates Z: 14 17.999 1.721 0.887 0.762 0.923 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 22 13.443 1.845 0.750 0.447 0.810 0.571 CB 1.185 22 residues pruned to eliminate duplicates Z: 43 40.594 2.116 1.161 0.634 0.905 0.714 CB 1.335 43 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 31 B: 62 C: 14 D: 44 CC for partial structure against native data = 46.30 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.743, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.776, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.781, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.788, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 745 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 45.985 2.342 1.055 0.903 0.944 0.833 CA 1.700 B: 19 45.963 2.293 1.068 0.916 0.944 0.778 CA 1.708 19 residues pruned to eliminate duplicates C: 19 37.437 2.322 0.737 0.896 0.944 0.833 CA 1.659 19 residues pruned to eliminate duplicates D: 18 41.927 2.387 0.955 0.890 0.941 0.882 CA 1.665 18 residues pruned to eliminate duplicates E: 19 54.360 2.373 1.296 0.904 1.000 0.833 CA 1.675 F: 19 48.176 2.352 1.172 0.866 0.944 0.611 CA 1.723 19 residues pruned to eliminate duplicates G: 17 43.791 2.363 1.164 0.942 0.875 0.625 CA 1.697 17 residues pruned to eliminate duplicates H: 19 48.618 2.295 1.089 0.918 1.000 0.833 CA 1.686 19 residues pruned to eliminate duplicates I: 24 40.343 2.112 0.949 0.906 1.000 0.870 CB 1.453 J: 25 30.652 2.102 0.494 0.850 1.000 0.792 CA 1.476 25 residues pruned to eliminate duplicates K: 20 41.080 2.284 0.939 0.949 0.947 0.579 CB 1.550 L: 21 48.380 2.299 1.002 0.956 1.000 0.700 CB 1.614 20 residues pruned to eliminate duplicates M: 18 43.410 2.345 0.996 0.862 0.941 0.529 CA 1.755 18 residues pruned to eliminate duplicates N: 19 40.741 2.228 1.109 0.868 0.944 0.833 CA 1.582 19 residues pruned to eliminate duplicates O: 18 52.080 2.391 1.215 0.904 0.941 0.706 CA 1.806 18 residues pruned to eliminate duplicates P: 20 49.185 2.333 1.202 0.918 0.947 0.579 CA 1.635 20 residues pruned to eliminate duplicates Q: 20 41.941 2.268 0.947 0.879 1.000 0.789 CA 1.581 20 residues pruned to eliminate duplicates R: 19 55.189 2.325 1.364 0.918 1.000 0.667 CA 1.669 19 residues pruned to eliminate duplicates S: 20 49.244 2.340 1.070 0.952 1.000 0.737 CB 1.606 21 residues pruned to eliminate duplicates T: 12 24.309 1.966 0.668 0.898 1.000 0.909 CB 1.599 U: 19 55.718 2.369 1.426 0.892 0.944 0.556 CA 1.739 19 residues pruned to eliminate duplicates V: 20 37.967 2.323 0.555 0.942 1.000 0.789 CB 1.672 20 residues pruned to eliminate duplicates W: 20 24.953 2.216 0.383 0.843 1.000 0.842 CA 1.391 20 residues pruned to eliminate duplicates X: 19 51.792 2.325 1.289 0.911 0.944 0.667 CA 1.722 19 residues pruned to eliminate duplicates Y: 13 20.876 1.920 0.696 0.855 0.917 0.750 CA 1.491 12 residues pruned to eliminate duplicates Z: 18 47.358 2.407 1.055 0.914 1.000 0.941 CA 1.643 18 residues pruned to eliminate duplicates Z: 21 44.430 2.287 0.859 0.940 1.000 0.700 CB 1.622 20 residues pruned to eliminate duplicates Z: 23 44.498 2.190 1.002 0.946 1.000 0.864 CB 1.497 24 residues pruned to eliminate duplicates Z: 20 52.180 2.341 1.272 0.950 1.000 0.632 CB 1.552 20 residues pruned to eliminate duplicates Z: 32 40.805 2.277 0.923 0.822 0.903 0.387 CB 1.402 22 residues pruned to eliminate duplicates Z: 18 27.987 2.234 0.408 0.935 1.000 0.941 CA 1.504 18 residues pruned to eliminate duplicates Z: 19 49.643 2.227 1.345 0.929 1.000 0.667 CA 1.568 19 residues pruned to eliminate duplicates Z: 20 37.976 2.301 0.727 0.901 1.000 0.895 CA 1.565 20 residues pruned to eliminate duplicates Z: 23 37.405 2.147 0.758 0.917 1.000 0.818 CB 1.491 22 residues pruned to eliminate duplicates Z: 13 23.712 2.107 0.648 0.917 1.000 0.583 CA 1.391 Z: 24 33.659 2.054 0.911 0.893 0.957 0.913 CB 1.342 24 residues pruned to eliminate duplicates Z: 67 62.620 2.257 1.099 0.712 0.894 0.576 CB 1.502 47 residues pruned to eliminate duplicates Z: 8 14.086 1.947 0.385 0.844 1.000 0.857 CA 1.469 9 residues pruned to eliminate duplicates Z: 23 46.505 2.184 1.216 0.935 1.000 0.818 CB 1.427 23 residues pruned to eliminate duplicates Z: 18 57.950 2.383 1.394 0.931 0.941 0.471 CA 1.829 18 residues pruned to eliminate duplicates Z: 13 27.420 2.130 0.840 0.923 1.000 0.583 CA 1.420 13 residues pruned to eliminate duplicates Z: 14 24.150 1.991 0.687 0.942 1.000 0.923 CB 1.382 Z: 15 28.771 2.338 0.358 0.938 1.000 0.929 CB 1.684 15 residues pruned to eliminate duplicates Z: 23 41.374 2.188 0.954 0.913 1.000 0.727 CB 1.461 23 residues pruned to eliminate duplicates Z: 23 47.862 2.191 1.251 0.948 1.000 0.909 CB 1.429 23 residues pruned to eliminate duplicates Z: 22 42.866 2.236 1.020 0.949 1.000 0.857 CB 1.430 22 residues pruned to eliminate duplicates Z: 24 41.075 2.121 0.923 0.904 1.000 0.739 CB 1.495 24 residues pruned to eliminate duplicates Z: 22 38.768 2.232 0.978 0.926 0.952 0.714 CB 1.411 22 residues pruned to eliminate duplicates Z: 19 43.377 2.330 1.043 0.870 1.000 0.833 CA 1.568 19 residues pruned to eliminate duplicates Z: 18 32.010 2.354 0.450 0.897 1.000 0.941 CA 1.629 18 residues pruned to eliminate duplicates Z: 19 52.776 2.327 1.277 0.906 0.944 0.556 CA 1.769 19 residues pruned to eliminate duplicates Z: 20 46.869 2.355 1.059 0.897 1.000 0.789 CA 1.586 20 residues pruned to eliminate duplicates Z: 23 44.497 2.169 1.065 0.935 1.000 0.682 CB 1.476 23 residues pruned to eliminate duplicates Z: 8 14.016 1.934 0.622 0.834 1.000 1.000 CA 1.266 8 residues pruned to eliminate duplicates Z: 19 45.569 2.358 1.015 0.900 1.000 0.722 CA 1.614 19 residues pruned to eliminate duplicates Z: 22 35.938 2.217 0.639 0.960 1.000 1.000 CB 1.478 22 residues pruned to eliminate duplicates Z: 12 12.830 1.642 0.509 0.832 1.000 0.727 CB 1.173 12 residues pruned to eliminate duplicates Z: 20 49.630 2.302 1.172 0.917 1.000 0.842 CA 1.608 20 residues pruned to eliminate duplicates Z: 14 16.835 1.810 0.374 0.893 1.000 0.923 CA 1.347 14 residues pruned to eliminate duplicates Z: 22 28.163 2.184 0.261 0.937 1.000 0.905 CA 1.553 22 residues pruned to eliminate duplicates Z: 14 24.010 2.035 0.670 0.953 1.000 0.923 CB 1.349 14 residues pruned to eliminate duplicates Z: 24 34.831 2.072 0.715 0.916 0.957 0.826 CA 1.509 24 residues pruned to eliminate duplicates Z: 13 24.679 1.940 0.808 0.877 0.917 0.583 CB 1.610 13 residues pruned to eliminate duplicates Z: 21 53.996 2.324 1.290 0.950 1.000 0.650 CB 1.565 21 residues pruned to eliminate duplicates Z: 23 48.797 2.183 1.264 0.941 1.000 0.818 CB 1.460 23 residues pruned to eliminate duplicates Z: 11 20.009 2.253 0.364 0.917 0.900 0.800 CA 1.614 11 residues pruned to eliminate duplicates Z: 8 12.983 1.988 0.350 0.911 1.000 0.714 CB 1.296 8 residues pruned to eliminate duplicates Z: 20 42.275 2.335 0.763 0.951 1.000 0.737 CB 1.624 20 residues pruned to eliminate duplicates Z: 8 10.890 1.878 0.437 0.735 0.857 0.571 CB 1.441 8 residues pruned to eliminate duplicates Z: 12 22.616 2.162 0.428 0.921 1.000 0.818 CA 1.555 12 residues pruned to eliminate duplicates Z: 20 42.004 2.232 1.093 0.911 0.947 0.842 CA 1.543 20 residues pruned to eliminate duplicates Z: 13 22.977 2.114 0.592 0.907 1.000 0.917 CA 1.401 13 residues pruned to eliminate duplicates Z: 31 40.618 2.178 0.909 0.744 0.933 0.633 CB 1.536 31 residues pruned to eliminate duplicates Z: 12 24.374 2.147 0.532 0.925 1.000 0.636 CA 1.567 12 residues pruned to eliminate duplicates Z: 20 36.523 2.283 0.582 0.947 1.000 0.842 CB 1.603 20 residues pruned to eliminate duplicates Z: 14 17.495 1.983 0.281 0.934 1.000 0.923 CB 1.332 14 residues pruned to eliminate duplicates Z: 13 26.063 2.170 0.588 0.925 1.000 0.917 CA 1.532 13 residues pruned to eliminate duplicates Z: 14 22.213 2.057 0.448 0.943 1.000 0.923 CA 1.434 14 residues pruned to eliminate duplicates Z: 8 12.584 1.860 0.870 0.709 0.857 0.429 CA 1.320 8 residues pruned to eliminate duplicates Z: 9 8.735 1.954 0.023 0.903 0.875 0.875 CA 1.259 9 residues pruned to eliminate duplicates Z: 17 23.692 2.001 0.571 0.795 0.938 0.625 CB 1.552 15 residues pruned to eliminate duplicates Z: 7 13.760 2.052 0.823 0.749 0.833 0.500 CA 1.443 7 residues pruned to eliminate duplicates Z: 13 23.202 2.066 0.724 0.917 1.000 0.917 CA 1.327 13 residues pruned to eliminate duplicates Z: 23 35.813 2.215 0.751 0.909 0.909 0.545 CB 1.537 23 residues pruned to eliminate duplicates Z: 23 46.667 2.183 1.095 0.951 1.000 0.909 CB 1.500 23 residues pruned to eliminate duplicates Z: 13 19.801 2.124 0.344 0.930 1.000 1.000 CA 1.401 13 residues pruned to eliminate duplicates Z: 20 52.881 2.366 1.153 0.963 1.000 0.684 CB 1.629 20 residues pruned to eliminate duplicates Z: 13 21.203 2.095 0.427 0.903 1.000 0.750 CA 1.460 13 residues pruned to eliminate duplicates Z: 7 3.561 1.634 0.554 0.316 0.667 0.500 CB 1.052 Z: 7 3.496 1.742 0.471 0.243 0.667 0.333 CB 1.125 7 residues pruned to eliminate duplicates Z: 7 19.779 2.131 1.240 0.768 1.000 0.833 CA 1.334 7 residues pruned to eliminate duplicates Z: 23 46.091 2.125 1.166 0.953 1.000 0.818 CB 1.469 23 residues pruned to eliminate duplicates Z: 7 11.380 2.155 0.761 0.743 0.667 0.667 CA 1.477 7 residues pruned to eliminate duplicates Z: 22 37.636 2.195 0.742 0.912 1.000 0.667 CB 1.521 22 residues pruned to eliminate duplicates Z: 14 27.840 2.029 0.948 0.948 1.000 0.846 CB 1.349 14 residues pruned to eliminate duplicates Z: 10 22.378 2.069 0.749 0.894 1.000 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 13 23.414 2.140 0.546 0.927 1.000 0.833 CA 1.431 13 residues pruned to eliminate duplicates Z: 14 20.884 1.969 0.575 0.919 1.000 0.769 CA 1.316 14 residues pruned to eliminate duplicates Z: 19 50.286 2.275 1.274 0.891 0.944 0.389 CB 1.745 19 residues pruned to eliminate duplicates Z: 23 45.992 2.196 1.162 0.931 1.000 0.818 CB 1.443 23 residues pruned to eliminate duplicates Z: 21 39.138 2.331 0.682 0.955 1.000 0.900 CB 1.534 21 residues pruned to eliminate duplicates Z: 22 38.290 2.189 0.848 0.928 1.000 0.857 CB 1.447 22 residues pruned to eliminate duplicates Z: 14 21.894 1.846 0.799 0.836 0.923 0.692 CA 1.483 13 residues pruned to eliminate duplicates Z: 6 5.081 1.808 0.449 0.442 0.800 0.200 N 1.151 6 residues pruned to eliminate duplicates Z: 34 37.547 2.152 0.760 0.701 0.939 0.667 CA 1.529 35 residues pruned to eliminate duplicates Z: 22 28.234 2.187 0.391 0.904 1.000 0.762 CA 1.442 22 residues pruned to eliminate duplicates Z: 8 10.397 1.875 0.370 0.807 0.857 0.714 CA 1.365 8 residues pruned to eliminate duplicates Z: 21 35.398 2.314 0.572 0.951 1.000 0.950 CB 1.500 21 residues pruned to eliminate duplicates Z: 26 40.170 2.168 1.063 0.875 0.920 0.720 CB 1.420 5 residues pruned to eliminate duplicates Z: 19 31.935 2.252 0.426 0.920 1.000 0.944 CA 1.650 19 residues pruned to eliminate duplicates Z: 13 21.383 2.110 0.530 0.900 1.000 0.750 CA 1.366 13 residues pruned to eliminate duplicates Z: 13 21.983 2.034 0.607 0.903 1.000 0.667 CA 1.384 13 residues pruned to eliminate duplicates Z: 60 65.248 2.253 0.956 0.762 0.966 0.695 CB 1.582 60 residues pruned to eliminate duplicates Z: 23 51.623 2.187 1.341 0.952 1.000 0.727 CB 1.480 22 residues pruned to eliminate duplicates Z: 19 39.884 2.300 0.932 0.898 0.944 0.778 CA 1.602 19 residues pruned to eliminate duplicates Z: 14 25.308 2.002 0.987 0.911 0.923 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 15 16.421 1.852 0.506 0.878 1.000 0.643 CB 1.142 15 residues pruned to eliminate duplicates Z: 13 24.265 1.852 0.870 0.931 1.000 0.583 CA 1.413 14 residues pruned to eliminate duplicates Z: 18 26.556 2.199 0.378 0.921 1.000 0.941 CA 1.497 18 residues pruned to eliminate duplicates Z: 21 49.961 2.326 0.973 0.959 1.000 0.650 CB 1.668 21 residues pruned to eliminate duplicates Z: 14 15.946 1.995 0.233 0.933 0.923 0.923 CB 1.360 14 residues pruned to eliminate duplicates Z: 42 46.396 2.251 0.764 0.720 0.951 0.780 CA 1.573 41 residues pruned to eliminate duplicates Z: 11 13.678 1.877 0.509 0.862 0.800 0.700 CA 1.402 11 residues pruned to eliminate duplicates Z: 14 15.763 1.938 0.231 0.916 1.000 1.000 CB 1.294 14 residues pruned to eliminate duplicates Z: 15 26.121 1.936 0.933 0.922 1.000 0.857 CB 1.311 14 residues pruned to eliminate duplicates Z: 13 17.449 1.893 0.656 0.805 0.833 0.500 CB 1.477 13 residues pruned to eliminate duplicates Z: 14 23.152 2.009 0.646 0.910 1.000 0.692 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 23.470 2.008 0.723 0.937 1.000 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 13 22.961 2.037 0.666 0.876 1.000 0.667 CA 1.419 13 residues pruned to eliminate duplicates Z: 6 14.670 1.970 0.946 0.799 0.800 0.400 C 1.648 6 residues pruned to eliminate duplicates Z: 14 21.234 2.015 0.704 0.916 1.000 0.615 CB 1.211 14 residues pruned to eliminate duplicates Z: 25 42.278 2.057 1.179 0.889 0.958 0.708 CB 1.446 25 residues pruned to eliminate duplicates Z: 12 15.199 1.680 0.745 0.874 1.000 0.545 CB 1.138 12 residues pruned to eliminate duplicates Z: 20 51.565 2.279 1.369 0.860 1.000 0.632 CA 1.611 20 residues pruned to eliminate duplicates Z: 14 16.724 1.950 0.212 0.934 1.000 0.923 CB 1.369 14 residues pruned to eliminate duplicates Z: 10 14.721 1.729 0.548 0.786 1.000 0.889 N 1.425 10 residues pruned to eliminate duplicates Z: 14 18.479 1.888 0.482 0.888 1.000 0.923 CB 1.320 14 residues pruned to eliminate duplicates Z: 15 22.475 1.940 0.852 0.929 0.929 0.714 CB 1.260 15 residues pruned to eliminate duplicates Z: 20 52.676 2.215 1.433 0.917 0.947 0.632 CA 1.671 19 residues pruned to eliminate duplicates Z: 23 36.705 2.162 0.711 0.912 0.955 0.909 CB 1.569 23 residues pruned to eliminate duplicates Z: 63 70.049 2.257 0.967 0.754 0.984 0.710 CB 1.623 56 residues pruned to eliminate duplicates Z: 13 27.807 2.110 0.810 0.901 1.000 0.583 CA 1.500 17 residues pruned to eliminate duplicates Z: 24 24.872 1.880 0.663 0.799 0.913 0.696 CA 1.398 24 residues pruned to eliminate duplicates Z: 23 40.937 2.072 0.917 0.936 1.000 0.727 CB 1.530 23 residues pruned to eliminate duplicates Z: 16 14.465 1.777 0.857 0.658 0.800 0.533 CB 1.223 23 residues pruned to eliminate duplicates 6 1.721 1.346 0.284 0.377 0.800 0.600 CB 0.635 ? Z: 8 9.927 2.052 0.179 0.817 0.857 0.857 CA 1.373 8 residues pruned to eliminate duplicates Z: 12 13.945 1.782 0.515 0.840 1.000 0.727 CA 1.163 12 residues pruned to eliminate duplicates Z: 13 21.878 2.067 0.984 0.847 0.917 0.833 CB 1.247 13 residues pruned to eliminate duplicates Z: 26 21.467 1.957 0.651 0.534 0.840 0.600 CB 1.530 39 residues pruned to eliminate duplicates Z: 13 23.236 1.927 0.887 0.885 0.833 0.583 CB 1.598 Z: 12 22.178 2.142 0.387 0.908 1.000 0.818 CA 1.598 12 residues pruned to eliminate duplicates Z: 17 16.370 1.937 0.539 0.612 0.938 0.562 CA 1.317 17 residues pruned to eliminate duplicates Z: 14 26.328 1.919 0.930 0.918 1.000 0.692 CB 1.391 14 residues pruned to eliminate duplicates Z: 14 19.663 2.011 0.363 0.942 1.000 0.923 CB 1.379 14 residues pruned to eliminate duplicates Z: 17 28.872 2.100 0.931 0.713 1.000 0.750 CA 1.466 17 residues pruned to eliminate duplicates Z: 27 31.849 2.089 0.736 0.714 1.000 0.808 CB 1.419 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 47.620 2.236 0.805 0.771 0.943 0.686 CA 1.664 29 residues pruned to eliminate duplicates Z: 13 24.242 2.115 0.671 0.922 1.000 0.917 CA 1.393 13 residues pruned to eliminate duplicates Z: 33 51.610 2.251 0.869 0.842 0.969 0.750 CA 1.669 37 residues pruned to eliminate duplicates Z: 13 23.546 2.104 0.574 0.921 1.000 0.833 CA 1.445 14 residues pruned to eliminate duplicates Z: 14 22.682 2.011 0.612 0.915 1.000 0.769 CA 1.371 14 residues pruned to eliminate duplicates Z: 34 53.995 2.242 0.894 0.819 1.000 0.758 CA 1.678 34 residues pruned to eliminate duplicates Z: 34 50.230 2.229 0.913 0.824 0.939 0.606 CA 1.648 34 residues pruned to eliminate duplicates Z: 36 47.760 2.211 0.823 0.761 0.943 0.629 CA 1.686 36 residues pruned to eliminate duplicates Z: 33 46.964 2.236 0.804 0.838 0.906 0.719 CA 1.698 33 residues pruned to eliminate duplicates Z: 49 54.458 2.200 1.077 0.698 0.917 0.438 CB 1.566 49 residues pruned to eliminate duplicates Z: 32 56.940 2.267 0.968 0.881 0.968 0.516 CA 1.715 32 residues pruned to eliminate duplicates Z: 35 51.854 2.187 0.907 0.796 1.000 0.471 CA 1.645 35 residues pruned to eliminate duplicates Z: 33 51.576 2.225 0.905 0.854 0.938 0.562 CA 1.695 33 residues pruned to eliminate duplicates Z: 34 56.180 2.232 0.959 0.822 1.000 0.727 CB 1.691 34 residues pruned to eliminate duplicates Z: 32 57.497 2.274 1.033 0.870 0.968 0.742 CA 1.685 31 residues pruned to eliminate duplicates Z: 19 45.707 2.346 1.134 0.899 0.944 0.778 CA 1.628 19 residues pruned to eliminate duplicates Z: 32 55.600 2.302 0.882 0.876 0.968 0.710 CA 1.732 32 residues pruned to eliminate duplicates Z: 33 57.118 2.267 0.988 0.848 0.969 0.656 CA 1.716 33 residues pruned to eliminate duplicates Z: 36 46.641 2.129 1.003 0.748 0.943 0.514 CB 1.571 36 residues pruned to eliminate duplicates Z: 36 54.875 2.195 0.986 0.787 0.971 0.629 CB 1.701 36 residues pruned to eliminate duplicates Z: 34 51.865 2.240 1.095 0.803 0.879 0.606 CB 1.680 34 residues pruned to eliminate duplicates Z: 34 57.654 2.241 1.047 0.805 0.970 0.636 CA 1.729 34 residues pruned to eliminate duplicates Z: 32 52.891 2.294 1.021 0.866 0.871 0.516 CB 1.723 32 residues pruned to eliminate duplicates Z: 34 58.392 2.235 1.056 0.825 0.970 0.576 CA 1.722 33 residues pruned to eliminate duplicates Z: 19 49.058 2.300 1.395 0.895 0.889 0.556 CA 1.693 19 residues pruned to eliminate duplicates Z: 32 56.627 2.264 1.088 0.878 0.903 0.613 CB 1.728 32 residues pruned to eliminate duplicates Z: 35 51.858 2.169 1.037 0.804 0.971 0.618 CB 1.591 35 residues pruned to eliminate duplicates Z: 34 57.888 2.245 1.115 0.808 0.939 0.697 CA 1.727 34 residues pruned to eliminate duplicates Z: 35 57.704 2.233 0.968 0.807 1.000 0.559 CB 1.722 36 residues pruned to eliminate duplicates Z: 13 15.205 1.845 0.559 0.756 1.000 0.917 CA 1.215 13 residues pruned to eliminate duplicates Z: 12 15.274 1.836 0.706 0.725 1.000 0.727 CA 1.200 12 residues pruned to eliminate duplicates Z: 31 49.959 2.263 1.027 0.785 0.967 0.767 CA 1.601 31 residues pruned to eliminate duplicates Z: 11 14.522 1.835 0.687 0.821 0.900 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 65 67.674 2.256 1.106 0.735 0.953 0.688 CB 1.513 65 residues pruned to eliminate duplicates Z: 10 12.105 1.920 0.558 0.864 0.778 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 30 52.540 2.303 1.087 0.785 0.966 0.828 CA 1.636 31 residues pruned to eliminate duplicates Z: 11 14.215 1.840 0.805 0.848 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 63 69.321 2.243 1.019 0.757 0.984 0.774 CB 1.572 63 residues pruned to eliminate duplicates Z: 29 52.898 2.315 1.144 0.792 0.929 0.786 CA 1.679 29 residues pruned to eliminate duplicates Z: 30 53.377 2.254 1.095 0.827 0.966 0.862 CA 1.639 30 residues pruned to eliminate duplicates Z: 32 47.532 2.210 1.018 0.762 0.935 0.742 CB 1.621 32 residues pruned to eliminate duplicates Z: 31 51.702 2.189 1.003 0.810 1.000 0.733 CB 1.643 31 residues pruned to eliminate duplicates Z: 64 65.415 2.242 0.972 0.755 0.968 0.810 CB 1.535 64 residues pruned to eliminate duplicates Z: 63 70.192 2.262 1.081 0.758 0.952 0.694 CB 1.582 63 residues pruned to eliminate duplicates Z: 29 49.487 2.317 0.933 0.816 0.964 0.857 CA 1.645 29 residues pruned to eliminate duplicates Z: 52 51.079 2.093 0.946 0.692 0.961 0.647 CB 1.533 54 residues pruned to eliminate duplicates Z: 20 35.811 2.211 0.896 0.868 0.947 0.842 CA 1.512 20 residues pruned to eliminate duplicates Z: 62 68.704 2.279 0.963 0.758 0.967 0.754 CB 1.616 62 residues pruned to eliminate duplicates Z: 18 46.879 2.394 1.115 0.926 1.000 0.941 CA 1.576 18 residues pruned to eliminate duplicates Z: 64 67.581 2.239 1.048 0.758 0.952 0.730 CB 1.550 64 residues pruned to eliminate duplicates Z: 20 39.709 2.208 1.071 0.872 0.947 0.789 CA 1.533 20 residues pruned to eliminate duplicates Z: 61 70.611 2.302 1.012 0.770 0.967 0.750 CB 1.603 61 residues pruned to eliminate duplicates Z: 64 70.750 2.236 0.968 0.763 1.000 0.619 CB 1.604 64 residues pruned to eliminate duplicates Z: 62 75.255 2.296 1.058 0.773 0.984 0.754 CB 1.629 62 residues pruned to eliminate duplicates Z: 63 65.527 2.265 0.926 0.755 0.952 0.726 CB 1.597 63 residues pruned to eliminate duplicates Z: 65 63.995 2.210 0.978 0.756 0.953 0.766 CB 1.529 65 residues pruned to eliminate duplicates Z: 62 73.223 2.307 1.001 0.785 0.984 0.754 CB 1.607 62 residues pruned to eliminate duplicates Z: 94 72.832 2.239 0.823 0.761 0.957 0.710 CB 1.533 64 residues pruned to eliminate duplicates Z: 26 39.222 2.216 0.850 0.853 1.000 0.880 CB 1.414 26 residues pruned to eliminate duplicates Z: 38 42.471 2.160 1.101 0.675 0.946 0.676 CB 1.385 38 residues pruned to eliminate duplicates Z: 62 73.564 2.303 0.996 0.761 1.000 0.656 CB 1.625 62 residues pruned to eliminate duplicates Z: 63 66.871 2.242 1.107 0.733 0.968 0.532 CB 1.507 63 residues pruned to eliminate duplicates Z: 62 72.657 2.294 1.015 0.767 0.984 0.672 CB 1.616 62 residues pruned to eliminate duplicates Z: 37 47.353 2.236 1.161 0.710 0.944 0.611 CB 1.429 37 residues pruned to eliminate duplicates Z: 76 72.594 2.260 1.007 0.738 0.973 0.653 CB 1.533 76 residues pruned to eliminate duplicates Z: 73 73.305 2.255 1.121 0.734 0.931 0.653 CB 1.573 73 residues pruned to eliminate duplicates Z: 64 63.041 2.210 1.068 0.743 0.937 0.540 CB 1.492 64 residues pruned to eliminate duplicates Z: 64 68.979 2.234 1.197 0.746 0.937 0.635 CB 1.517 64 residues pruned to eliminate duplicates Z: 64 64.225 2.237 1.026 0.730 0.937 0.619 CB 1.549 64 residues pruned to eliminate duplicates Z: 65 66.725 2.228 1.018 0.738 0.984 0.609 CB 1.521 65 residues pruned to eliminate duplicates Z: 37 44.857 2.232 1.028 0.690 0.972 0.611 CB 1.427 37 residues pruned to eliminate duplicates Z: 38 45.033 2.183 1.277 0.678 0.946 0.486 CB 1.337 38 residues pruned to eliminate duplicates Z: 65 66.881 2.224 1.014 0.760 0.969 0.703 CB 1.529 65 residues pruned to eliminate duplicates Z: 64 65.232 2.260 1.105 0.721 0.937 0.619 CB 1.510 64 residues pruned to eliminate duplicates Z: 64 68.396 2.246 1.100 0.754 0.952 0.635 CB 1.529 64 residues pruned to eliminate duplicates Z: 36 49.727 2.270 1.226 0.711 0.914 0.629 CB 1.503 36 residues pruned to eliminate duplicates Z: 64 70.381 2.246 1.067 0.736 0.968 0.651 CB 1.595 64 residues pruned to eliminate duplicates Z: 36 49.149 2.249 1.116 0.718 0.971 0.600 CB 1.475 36 residues pruned to eliminate duplicates Z: 36 53.248 2.288 1.144 0.742 0.971 0.600 CB 1.521 36 residues pruned to eliminate duplicates Z: 71 59.232 2.160 1.016 0.681 0.943 0.586 CB 1.460 71 residues pruned to eliminate duplicates Z: 38 43.302 2.170 1.151 0.699 0.919 0.649 CB 1.384 38 residues pruned to eliminate duplicates Z: 65 66.814 2.241 1.078 0.731 0.953 0.625 CB 1.529 65 residues pruned to eliminate duplicates Z: 71 49.721 2.176 0.804 0.703 0.914 0.586 CB 1.377 71 residues pruned to eliminate duplicates Z: 8 19.254 2.302 0.854 0.701 0.857 0.571 CA 1.656 8 residues pruned to eliminate duplicates Z: 11 9.793 2.011 0.590 0.501 0.700 0.200 CB 1.382 11 residues pruned to eliminate duplicates Z: 69 61.766 2.250 1.039 0.700 0.912 0.603 CB 1.492 69 residues pruned to eliminate duplicates Z: 37 44.119 2.222 1.085 0.722 0.944 0.472 CB 1.376 37 residues pruned to eliminate duplicates Z: 62 61.543 2.215 1.191 0.739 0.934 0.426 CB 1.403 62 residues pruned to eliminate duplicates Z: 15 18.549 1.966 0.500 0.855 1.000 0.857 CB 1.241 15 residues pruned to eliminate duplicates Z: 15 22.746 1.956 0.870 0.878 0.929 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 18 18.462 1.868 0.686 0.732 0.941 0.647 CB 1.225 18 residues pruned to eliminate duplicates Z: 14 23.243 2.035 0.660 0.935 1.000 0.692 CB 1.330 14 residues pruned to eliminate duplicates Z: 17 20.429 1.917 0.750 0.756 0.938 0.688 CB 1.293 17 residues pruned to eliminate duplicates Z: 16 17.831 1.925 0.711 0.795 0.867 0.467 CB 1.246 16 residues pruned to eliminate duplicates Z: 16 19.840 1.942 0.725 0.814 1.000 0.667 CB 1.164 16 residues pruned to eliminate duplicates Z: 49 43.999 2.099 1.054 0.691 0.896 0.625 CB 1.380 49 residues pruned to eliminate duplicates Z: 14 23.106 1.971 0.868 0.871 0.923 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 24.373 2.023 0.765 0.919 1.000 0.769 CB 1.334 14 residues pruned to eliminate duplicates Z: 19 15.932 1.736 0.796 0.694 0.944 0.556 CB 1.068 19 residues pruned to eliminate duplicates Z: 31 34.557 2.270 0.497 0.821 0.933 0.867 CB 1.506 31 residues pruned to eliminate duplicates Z: 45 43.821 2.203 0.626 0.744 0.955 0.773 CB 1.553 44 residues pruned to eliminate duplicates Z: 22 36.272 2.265 0.530 0.939 1.000 0.857 CB 1.588 22 residues pruned to eliminate duplicates Z: 44 48.390 2.225 0.681 0.770 0.977 0.721 CB 1.590 44 residues pruned to eliminate duplicates Z: 44 41.515 2.195 0.634 0.780 0.930 0.651 CB 1.483 44 residues pruned to eliminate duplicates Z: 44 44.550 2.200 0.636 0.757 0.977 0.744 CB 1.538 44 residues pruned to eliminate duplicates Z: 44 46.305 2.235 0.708 0.760 0.930 0.674 CB 1.579 44 residues pruned to eliminate duplicates Z: 32 44.079 2.283 0.889 0.796 0.935 0.548 CB 1.514 32 residues pruned to eliminate duplicates Z: 23 45.723 2.287 0.985 0.873 1.000 0.818 CB 1.564 23 residues pruned to eliminate duplicates Z: 44 46.935 2.215 0.759 0.783 0.930 0.674 CB 1.539 44 residues pruned to eliminate duplicates Z: 32 42.693 2.281 0.898 0.789 0.903 0.742 CB 1.521 32 residues pruned to eliminate duplicates Z: 44 50.758 2.222 0.884 0.772 0.930 0.744 CB 1.563 44 residues pruned to eliminate duplicates Z: 44 56.524 2.244 1.017 0.778 0.953 0.698 CB 1.563 44 residues pruned to eliminate duplicates Z: 44 45.878 2.220 0.811 0.760 0.907 0.628 CB 1.522 44 residues pruned to eliminate duplicates Z: 32 41.928 2.230 0.870 0.790 0.935 0.548 CB 1.497 32 residues pruned to eliminate duplicates Z: 43 48.872 2.221 0.917 0.739 0.905 0.714 CB 1.581 43 residues pruned to eliminate duplicates Z: 44 47.083 2.200 0.864 0.767 0.907 0.674 CB 1.524 44 residues pruned to eliminate duplicates Z: 43 49.887 2.211 0.957 0.754 0.929 0.738 CB 1.528 43 residues pruned to eliminate duplicates Z: 31 41.756 2.293 1.059 0.780 0.867 0.567 CB 1.455 31 residues pruned to eliminate duplicates Z: 30 48.954 2.305 1.061 0.849 0.966 0.586 CB 1.469 30 residues pruned to eliminate duplicates Z: 42 52.044 2.257 0.931 0.768 0.951 0.634 CB 1.546 42 residues pruned to eliminate duplicates Z: 44 52.600 2.213 0.948 0.757 0.977 0.535 CB 1.515 44 residues pruned to eliminate duplicates Z: 44 51.740 2.236 0.910 0.759 0.953 0.605 CB 1.539 44 residues pruned to eliminate duplicates Z: 43 51.494 2.227 0.931 0.772 0.952 0.690 CB 1.525 43 residues pruned to eliminate duplicates Z: 31 46.081 2.289 1.067 0.818 0.900 0.633 CB 1.499 31 residues pruned to eliminate duplicates Z: 44 47.326 2.179 0.868 0.759 0.977 0.535 CB 1.442 44 residues pruned to eliminate duplicates Z: 43 49.753 2.252 0.885 0.780 0.929 0.619 CB 1.522 43 residues pruned to eliminate duplicates Z: 44 55.024 2.241 1.023 0.769 0.953 0.651 CB 1.529 44 residues pruned to eliminate duplicates Z: 43 53.917 2.241 0.966 0.759 0.952 0.667 CB 1.574 43 residues pruned to eliminate duplicates Z: 23 25.819 2.109 0.675 0.583 0.909 0.591 CB 1.583 23 residues pruned to eliminate duplicates Z: 44 48.592 2.215 0.936 0.760 0.930 0.512 CB 1.474 44 residues pruned to eliminate duplicates Z: 44 48.824 2.231 0.787 0.753 0.977 0.605 CB 1.525 44 residues pruned to eliminate duplicates Z: 15 22.252 1.953 0.705 0.609 1.000 0.643 CB 1.610 15 residues pruned to eliminate duplicates Z: 13 25.480 2.003 0.867 0.820 1.000 0.417 CB 1.490 13 residues pruned to eliminate duplicates Z: 14 19.877 1.930 0.859 0.764 0.923 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 11 24.746 1.940 0.936 0.914 1.000 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 17 21.669 1.911 0.937 0.584 0.938 0.438 CB 1.440 17 residues pruned to eliminate duplicates Z: 17 19.982 1.884 0.923 0.602 0.875 0.312 CB 1.430 17 residues pruned to eliminate duplicates Z: 15 21.578 1.977 0.869 0.681 0.857 0.429 CB 1.542 15 residues pruned to eliminate duplicates Z: 15 25.000 1.955 0.959 0.716 0.929 0.500 CB 1.545 15 residues pruned to eliminate duplicates Z: 16 23.200 1.908 0.763 0.663 1.000 0.600 CB 1.531 16 residues pruned to eliminate duplicates Z: 16 24.694 1.899 0.979 0.663 1.000 0.533 CB 1.460 16 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 31 B: 44 C: 59 D: 15 CC for partial structure against native data = 45.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.612, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.767, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.778, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.778, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 800 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.458 2.339 0.965 0.858 0.944 0.667 CA 1.658 B: 20 38.255 2.234 0.964 0.873 0.895 0.579 CA 1.628 19 residues pruned to eliminate duplicates C: 19 44.505 2.334 1.021 0.912 0.944 0.833 CA 1.668 19 residues pruned to eliminate duplicates D: 19 45.989 2.312 1.126 0.880 0.944 0.667 CA 1.692 19 residues pruned to eliminate duplicates E: 21 48.012 2.223 1.369 0.870 0.900 0.650 CA 1.653 F: 20 40.289 2.173 1.240 0.832 0.947 0.737 CA 1.505 20 residues pruned to eliminate duplicates G: 17 42.937 2.427 1.061 0.917 0.875 0.750 CA 1.731 17 residues pruned to eliminate duplicates H: 20 41.895 2.209 1.078 0.914 1.000 0.895 CA 1.481 20 residues pruned to eliminate duplicates I: 19 50.701 2.362 1.198 0.904 1.000 0.667 CA 1.640 21 residues pruned to eliminate duplicates J: 21 43.471 2.308 0.913 0.957 1.000 0.750 CB 1.511 K: 19 53.668 2.397 1.301 0.910 1.000 0.778 CA 1.626 19 residues pruned to eliminate duplicates L: 18 35.458 2.357 0.624 0.929 0.941 0.882 CA 1.671 18 residues pruned to eliminate duplicates M: 44 48.598 2.196 0.919 0.763 0.930 0.535 CB 1.497 21 residues pruned to eliminate duplicates N: 19 42.250 2.347 0.964 0.870 0.944 0.833 CA 1.669 19 residues pruned to eliminate duplicates O: 19 32.414 2.326 0.552 0.896 0.944 0.833 CA 1.605 19 residues pruned to eliminate duplicates P: 18 58.513 2.363 1.455 0.920 1.000 0.176 CB 1.722 18 residues pruned to eliminate duplicates Q: 21 37.414 2.311 0.539 0.938 1.000 0.850 CB 1.636 22 residues pruned to eliminate duplicates R: 14 21.935 2.028 0.766 0.755 0.923 0.615 CB 1.466 14 residues pruned to eliminate duplicates S: 19 49.992 2.341 1.263 0.893 0.944 0.778 CA 1.690 18 residues pruned to eliminate duplicates T: 19 53.706 2.371 1.266 0.907 1.000 0.722 CA 1.674 19 residues pruned to eliminate duplicates U: 18 53.659 2.401 1.255 0.896 1.000 0.824 CA 1.721 18 residues pruned to eliminate duplicates V: 21 44.931 2.269 0.909 0.951 1.000 0.650 CB 1.598 21 residues pruned to eliminate duplicates W: 23 38.270 2.182 0.735 0.925 1.000 0.864 CB 1.512 X: 19 46.518 2.356 1.026 0.949 1.000 0.722 CB 1.585 19 residues pruned to eliminate duplicates Y: 20 31.373 2.204 0.565 0.914 1.000 0.895 CA 1.475 20 residues pruned to eliminate duplicates Z: 19 45.017 2.346 1.064 0.905 0.944 0.833 CA 1.651 19 residues pruned to eliminate duplicates Z: 19 45.662 2.337 0.959 0.954 1.000 0.611 CB 1.616 19 residues pruned to eliminate duplicates Z: 15 34.690 2.252 0.841 0.937 1.000 0.929 CB 1.557 15 residues pruned to eliminate duplicates Z: 23 47.218 2.204 1.037 0.929 1.000 0.727 CB 1.568 23 residues pruned to eliminate duplicates Z: 19 46.133 2.353 1.023 0.918 1.000 0.889 CA 1.611 19 residues pruned to eliminate duplicates Z: 22 43.337 2.274 0.905 0.956 1.000 0.667 CB 1.499 22 residues pruned to eliminate duplicates Z: 20 38.945 2.289 1.021 0.835 1.000 0.842 CA 1.447 20 residues pruned to eliminate duplicates Z: 13 22.507 1.940 0.659 0.867 0.917 0.750 CA 1.611 13 residues pruned to eliminate duplicates Z: 23 43.331 2.193 1.065 0.926 1.000 0.818 CB 1.431 23 residues pruned to eliminate duplicates Z: 19 38.636 2.225 1.122 0.905 1.000 0.833 CA 1.372 19 residues pruned to eliminate duplicates Z: 19 44.716 2.329 0.887 0.927 1.000 0.833 CA 1.681 19 residues pruned to eliminate duplicates Z: 17 54.495 2.415 1.238 0.925 0.938 0.438 CB 1.888 19 residues pruned to eliminate duplicates Z: 23 39.296 2.193 0.897 0.912 0.955 0.864 CB 1.494 23 residues pruned to eliminate duplicates Z: 13 25.315 2.134 0.691 0.912 1.000 0.583 CA 1.434 Z: 23 43.959 2.187 1.104 0.923 1.000 0.818 CB 1.431 23 residues pruned to eliminate duplicates Z: 13 24.640 2.133 0.718 0.911 1.000 0.667 CA 1.375 13 residues pruned to eliminate duplicates Z: 19 45.262 2.337 1.155 0.902 0.889 0.556 CA 1.699 19 residues pruned to eliminate duplicates Z: 8 11.447 1.834 0.651 0.771 1.000 0.429 CA 1.124 Z: 23 44.431 2.163 1.004 0.950 1.000 0.727 CB 1.507 23 residues pruned to eliminate duplicates Z: 9 13.987 1.784 0.523 0.812 1.000 0.750 CA 1.387 9 residues pruned to eliminate duplicates Z: 23 44.413 2.190 1.070 0.946 1.000 0.773 CB 1.444 23 residues pruned to eliminate duplicates Z: 22 26.543 2.117 0.402 0.889 0.952 0.905 CA 1.476 22 residues pruned to eliminate duplicates Z: 21 45.286 2.332 0.894 0.954 1.000 0.650 CB 1.577 21 residues pruned to eliminate duplicates Z: 64 68.981 2.235 1.031 0.750 0.968 0.667 CB 1.582 50 residues pruned to eliminate duplicates Z: 14 21.051 1.955 0.782 0.937 0.923 0.846 CB 1.264 Z: 18 53.970 2.377 1.245 0.928 0.941 0.824 CA 1.825 18 residues pruned to eliminate duplicates Z: 7 20.442 2.226 0.743 0.785 1.000 1.000 CA 1.674 7 residues pruned to eliminate duplicates Z: 19 40.302 2.321 0.831 0.890 1.000 0.833 CA 1.607 19 residues pruned to eliminate duplicates Z: 6 19.596 2.323 0.587 0.859 1.000 1.000 CA 1.750 6 residues pruned to eliminate duplicates Z: 14 17.132 1.930 0.576 0.914 1.000 0.769 CB 1.105 14 residues pruned to eliminate duplicates Z: 23 36.726 2.172 0.780 0.926 1.000 0.818 CB 1.421 23 residues pruned to eliminate duplicates Z: 22 42.050 2.231 1.089 0.945 0.952 0.381 CB 1.431 22 residues pruned to eliminate duplicates Z: 12 23.924 2.152 0.578 0.916 1.000 0.909 CA 1.500 12 residues pruned to eliminate duplicates Z: 12 22.650 2.010 0.698 0.867 0.909 0.636 CB 1.610 12 residues pruned to eliminate duplicates Z: 13 26.494 2.162 0.742 0.931 1.000 0.917 CA 1.419 13 residues pruned to eliminate duplicates Z: 19 43.613 2.276 1.062 0.902 0.944 0.556 CA 1.654 19 residues pruned to eliminate duplicates Z: 13 20.764 1.928 0.378 0.888 1.000 0.667 CA 1.626 13 residues pruned to eliminate duplicates Z: 23 41.439 2.164 0.872 0.950 1.000 1.000 CB 1.504 23 residues pruned to eliminate duplicates Z: 21 39.495 2.306 0.784 0.956 0.950 0.600 CB 1.552 21 residues pruned to eliminate duplicates Z: 12 24.552 2.146 0.638 0.885 1.000 0.455 CA 1.520 12 residues pruned to eliminate duplicates Z: 23 36.091 2.168 0.862 0.909 0.955 0.864 CB 1.417 23 residues pruned to eliminate duplicates Z: 21 30.755 2.228 0.367 0.955 1.000 0.950 CB 1.553 21 residues pruned to eliminate duplicates Z: 7 17.877 2.208 0.700 0.833 1.000 1.000 CA 1.458 7 residues pruned to eliminate duplicates Z: 18 31.760 2.276 0.455 0.949 1.000 0.941 CA 1.604 18 residues pruned to eliminate duplicates Z: 22 43.586 2.275 1.068 0.938 1.000 0.714 CB 1.405 22 residues pruned to eliminate duplicates Z: 10 18.676 2.284 0.256 0.923 1.000 1.000 CA 1.525 10 residues pruned to eliminate duplicates Z: 20 43.545 2.320 0.948 0.958 1.000 0.632 CB 1.516 20 residues pruned to eliminate duplicates Z: 22 44.994 2.231 1.078 0.935 1.000 0.857 CB 1.476 22 residues pruned to eliminate duplicates Z: 23 43.456 2.179 0.918 0.936 1.000 0.818 CB 1.544 23 residues pruned to eliminate duplicates Z: 10 11.080 1.856 0.667 0.881 0.889 0.778 CB 0.973 10 residues pruned to eliminate duplicates Z: 20 48.007 2.308 1.111 0.952 1.000 0.737 CB 1.557 20 residues pruned to eliminate duplicates Z: 15 15.375 1.937 0.550 0.648 0.857 0.500 CA 1.391 17 residues pruned to eliminate duplicates Z: 13 21.632 2.147 0.489 0.936 1.000 0.917 CA 1.359 13 residues pruned to eliminate duplicates Z: 8 11.300 1.857 0.865 0.773 0.857 0.714 CA 1.131 8 residues pruned to eliminate duplicates Z: 24 19.173 1.805 0.693 0.589 0.957 0.391 CB 1.255 15 residues pruned to eliminate duplicates Z: 13 10.812 1.822 0.981 0.280 0.750 0.500 CB 1.478 13 residues pruned to eliminate duplicates Z: 9 10.308 1.869 0.317 0.746 0.875 0.750 CB 1.358 9 residues pruned to eliminate duplicates Z: 14 13.806 1.997 0.573 0.620 0.846 0.538 CB 1.286 14 residues pruned to eliminate duplicates Z: 10 19.831 1.974 0.849 0.833 1.000 0.889 CA 1.359 10 residues pruned to eliminate duplicates Z: 20 36.501 2.315 0.548 0.960 1.000 0.842 CB 1.600 20 residues pruned to eliminate duplicates Z: 14 15.322 2.003 0.337 0.929 0.923 0.846 CA 1.203 14 residues pruned to eliminate duplicates Z: 14 23.230 1.926 0.751 0.924 1.000 0.769 CB 1.342 14 residues pruned to eliminate duplicates Z: 13 16.570 2.081 0.345 0.917 1.000 1.000 CA 1.207 13 residues pruned to eliminate duplicates Z: 21 34.261 2.296 0.410 0.936 1.000 0.750 CA 1.647 21 residues pruned to eliminate duplicates Z: 14 18.642 2.082 0.572 0.837 0.923 0.846 CA 1.281 14 residues pruned to eliminate duplicates Z: 8 14.755 2.067 0.620 0.898 0.857 0.857 CB 1.391 8 residues pruned to eliminate duplicates Z: 14 23.145 2.080 0.651 0.928 0.923 0.769 CA 1.418 14 residues pruned to eliminate duplicates Z: 13 24.330 2.136 0.760 0.912 1.000 0.833 CA 1.324 22 residues pruned to eliminate duplicates Z: 8 12.290 1.889 0.931 0.803 0.714 0.714 CA 1.368 7 residues pruned to eliminate duplicates Z: 20 45.832 2.298 1.093 0.963 1.000 0.368 CB 1.494 20 residues pruned to eliminate duplicates Z: 12 3.774 1.559 0.673 0.292 0.636 0.364 CB 0.866 Z: 22 46.916 2.232 1.080 0.918 0.952 0.810 CB 1.633 22 residues pruned to eliminate duplicates Z: 18 25.454 2.123 0.885 0.847 0.824 0.706 CB 1.390 18 residues pruned to eliminate duplicates Z: 12 19.524 1.975 0.426 0.877 1.000 0.818 CA 1.518 24 residues pruned to eliminate duplicates Z: 22 39.752 2.173 0.971 0.941 1.000 0.381 CB 1.406 21 residues pruned to eliminate duplicates Z: 31 47.649 2.276 0.722 0.824 0.967 0.633 CA 1.735 33 residues pruned to eliminate duplicates Z: 21 38.239 2.212 0.807 0.933 1.000 0.900 CB 1.493 21 residues pruned to eliminate duplicates Z: 8 10.053 1.770 0.813 0.684 0.857 0.857 CA 1.167 8 residues pruned to eliminate duplicates Z: 14 17.605 1.963 0.394 0.933 1.000 0.923 CB 1.245 14 residues pruned to eliminate duplicates Z: 103 72.353 2.178 1.023 0.736 0.922 0.451 CB 1.428 106 residues pruned to eliminate duplicates Z: 13 22.565 2.095 0.636 0.879 1.000 0.667 CA 1.379 13 residues pruned to eliminate duplicates Z: 19 36.246 2.243 0.834 0.885 0.944 0.778 CA 1.588 19 residues pruned to eliminate duplicates Z: 12 25.850 1.995 1.029 0.902 0.909 0.545 CB 1.511 12 residues pruned to eliminate duplicates Z: 12 22.130 1.991 0.812 0.870 0.909 0.636 CB 1.485 12 residues pruned to eliminate duplicates Z: 14 18.586 1.929 0.393 0.923 1.000 0.923 CB 1.348 14 residues pruned to eliminate duplicates Z: 14 17.522 1.931 0.389 0.902 1.000 0.923 CB 1.292 14 residues pruned to eliminate duplicates Z: 23 25.535 2.103 0.357 0.901 1.000 0.864 CB 1.362 23 residues pruned to eliminate duplicates Z: 22 30.806 2.154 0.520 0.931 0.952 0.905 CB 1.507 22 residues pruned to eliminate duplicates Z: 92 70.037 2.210 0.914 0.738 0.923 0.571 CB 1.518 92 residues pruned to eliminate duplicates Z: 20 44.088 2.241 0.989 0.943 1.000 0.789 CB 1.573 20 residues pruned to eliminate duplicates Z: 14 22.122 1.911 0.960 0.925 1.000 0.846 CB 1.149 14 residues pruned to eliminate duplicates Z: 22 41.074 2.231 0.941 0.930 0.952 0.857 CB 1.519 22 residues pruned to eliminate duplicates Z: 15 15.175 1.801 0.244 0.928 1.000 0.929 CB 1.267 14 residues pruned to eliminate duplicates Z: 13 28.422 2.134 0.787 0.917 1.000 0.667 CA 1.519 13 residues pruned to eliminate duplicates Z: 9 3.156 1.414 0.611 0.146 0.750 0.250 CB 1.011 9 residues pruned to eliminate duplicates Z: 9 7.744 1.697 0.896 0.577 0.750 0.625 CA 1.054 9 residues pruned to eliminate duplicates Z: 8 17.967 2.056 0.773 0.864 1.000 0.429 CB 1.365 8 residues pruned to eliminate duplicates Z: 11 18.381 2.078 0.437 0.927 1.000 0.800 CB 1.364 12 residues pruned to eliminate duplicates Z: 17 23.098 2.050 0.668 0.805 0.875 0.312 CB 1.479 17 residues pruned to eliminate duplicates Z: 48 48.499 2.125 0.926 0.706 0.936 0.681 CB 1.531 48 residues pruned to eliminate duplicates Z: 11 10.972 1.761 0.610 0.610 0.800 0.500 CA 1.378 11 residues pruned to eliminate duplicates Z: 24 42.127 2.131 1.061 0.926 0.957 0.696 CB 1.467 24 residues pruned to eliminate duplicates Z: 24 33.692 2.064 0.656 0.919 1.000 0.913 CB 1.448 24 residues pruned to eliminate duplicates Z: 12 26.267 2.129 0.676 0.919 1.000 0.455 CB 1.565 12 residues pruned to eliminate duplicates Z: 22 38.604 2.207 0.855 0.954 1.000 0.571 CB 1.416 22 residues pruned to eliminate duplicates Z: 10 17.122 1.792 0.813 0.912 1.000 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 30 23.746 1.938 0.784 0.634 0.793 0.517 CB 1.418 30 residues pruned to eliminate duplicates Z: 19 33.086 2.084 1.239 0.918 0.889 0.500 CB 1.326 19 residues pruned to eliminate duplicates Z: 14 16.786 1.954 0.448 0.934 1.000 0.846 CB 1.147 14 residues pruned to eliminate duplicates Z: 31 48.069 2.241 1.005 0.782 0.967 0.800 CA 1.576 31 residues pruned to eliminate duplicates Z: 12 40.317 2.454 1.043 0.873 0.909 0.818 CA 1.943 12 residues pruned to eliminate duplicates Z: 12 25.574 2.142 0.697 0.912 1.000 0.818 CA 1.503 12 residues pruned to eliminate duplicates Z: 8 15.481 1.960 0.512 0.903 1.000 0.714 CB 1.408 8 residues pruned to eliminate duplicates Z: 13 18.138 2.057 0.533 0.908 1.000 0.917 CA 1.179 13 residues pruned to eliminate duplicates Z: 17 13.946 1.890 0.624 0.549 0.812 0.562 CA 1.332 17 residues pruned to eliminate duplicates Z: 14 21.464 1.969 0.705 0.936 1.000 0.846 CB 1.234 14 residues pruned to eliminate duplicates Z: 13 23.010 1.998 1.040 0.932 1.000 0.500 CB 1.139 13 residues pruned to eliminate duplicates Z: 71 63.925 2.242 0.987 0.737 0.900 0.586 CB 1.541 71 residues pruned to eliminate duplicates Z: 8 17.650 2.088 0.665 0.781 1.000 0.857 CA 1.499 8 residues pruned to eliminate duplicates Z: 13 26.036 1.979 1.014 0.897 0.833 0.583 CB 1.620 13 residues pruned to eliminate duplicates Z: 6 2.496 1.309 0.226 0.570 0.600 0.400 O 1.084 Z: 14 20.995 1.808 0.797 0.873 1.000 0.462 CA 1.305 14 residues pruned to eliminate duplicates Z: 12 18.926 1.854 0.741 0.839 0.909 0.364 CA 1.451 12 residues pruned to eliminate duplicates Z: 21 46.176 2.312 0.984 0.949 1.000 0.650 CB 1.553 21 residues pruned to eliminate duplicates Z: 15 18.385 1.923 0.605 0.730 0.929 0.571 CB 1.395 15 residues pruned to eliminate duplicates Z: 13 16.989 1.923 0.367 0.704 1.000 0.667 CA 1.551 13 residues pruned to eliminate duplicates Z: 14 23.076 1.984 1.107 0.761 0.846 0.385 CB 1.435 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 48.395 2.281 0.708 0.855 0.967 0.800 CA 1.731 29 residues pruned to eliminate duplicates Z: 13 18.537 2.061 0.435 0.905 1.000 0.833 CA 1.288 13 residues pruned to eliminate duplicates Z: 31 45.572 2.291 0.673 0.855 0.967 0.833 CA 1.658 31 residues pruned to eliminate duplicates Z: 14 21.062 2.019 0.649 0.919 1.000 0.846 CA 1.237 14 residues pruned to eliminate duplicates Z: 33 49.012 2.277 0.862 0.830 0.938 0.594 CA 1.639 33 residues pruned to eliminate duplicates Z: 74 78.632 2.282 1.017 0.741 0.945 0.658 CB 1.705 74 residues pruned to eliminate duplicates Z: 31 51.740 2.295 0.777 0.862 1.000 0.667 CA 1.701 31 residues pruned to eliminate duplicates Z: 33 54.520 2.278 0.901 0.838 0.969 0.594 CA 1.717 33 residues pruned to eliminate duplicates Z: 13 23.302 2.128 0.675 0.917 1.000 0.750 CA 1.332 15 residues pruned to eliminate duplicates Z: 14 20.695 2.029 0.755 0.836 0.923 0.692 CA 1.306 14 residues pruned to eliminate duplicates Z: 33 53.164 2.283 0.887 0.847 0.969 0.688 CA 1.672 33 residues pruned to eliminate duplicates Z: 33 55.429 2.282 0.922 0.852 0.969 0.625 CA 1.706 33 residues pruned to eliminate duplicates Z: 33 56.542 2.292 0.965 0.835 0.969 0.688 CA 1.716 33 residues pruned to eliminate duplicates Z: 33 53.334 2.284 0.877 0.837 0.969 0.688 CA 1.698 31 residues pruned to eliminate duplicates Z: 19 45.328 2.349 1.075 0.879 0.944 0.667 CA 1.683 19 residues pruned to eliminate duplicates Z: 34 52.008 2.262 0.849 0.822 0.939 0.667 CA 1.743 34 residues pruned to eliminate duplicates Z: 32 56.274 2.304 0.861 0.857 1.000 0.581 CA 1.737 33 residues pruned to eliminate duplicates Z: 18 42.310 2.355 0.873 0.880 0.941 0.706 CA 1.792 18 residues pruned to eliminate duplicates Z: 32 56.820 2.311 0.973 0.838 0.968 0.645 CA 1.728 32 residues pruned to eliminate duplicates Z: 31 59.712 2.340 1.020 0.858 0.967 0.600 CA 1.757 31 residues pruned to eliminate duplicates Z: 33 53.471 2.260 0.952 0.827 0.938 0.562 CB 1.723 33 residues pruned to eliminate duplicates Z: 33 51.930 2.265 1.054 0.830 0.875 0.438 CA 1.695 33 residues pruned to eliminate duplicates Z: 34 57.955 2.248 1.047 0.819 0.970 0.455 CA 1.714 33 residues pruned to eliminate duplicates Z: 18 53.836 2.410 1.149 0.933 0.941 0.353 CA 1.869 18 residues pruned to eliminate duplicates Z: 34 56.155 2.251 0.990 0.822 0.939 0.515 CA 1.756 34 residues pruned to eliminate duplicates Z: 18 56.596 2.379 1.434 0.886 0.941 0.412 CA 1.817 18 residues pruned to eliminate duplicates Z: 14 46.532 2.369 1.467 0.907 0.923 0.615 CA 1.701 14 residues pruned to eliminate duplicates Z: 8 3.192 1.773 0.543 0.206 0.571 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 77 77.502 2.230 1.016 0.755 0.961 0.474 CB 1.641 109 residues pruned to eliminate duplicates Z: 15 16.771 1.925 0.750 0.781 1.000 1.000 CB 1.039 15 residues pruned to eliminate duplicates Z: 13 21.716 1.968 0.734 0.937 1.000 0.917 CB 1.279 13 residues pruned to eliminate duplicates Z: 16 13.075 1.811 0.611 0.739 0.933 0.733 CB 1.001 14 residues pruned to eliminate duplicates Z: 14 23.626 1.951 0.841 0.917 1.000 0.692 CB 1.287 14 residues pruned to eliminate duplicates Z: 14 21.116 1.976 0.582 0.936 1.000 0.769 CB 1.304 16 residues pruned to eliminate duplicates Z: 14 21.581 1.978 0.561 0.945 1.000 1.000 CB 1.342 14 residues pruned to eliminate duplicates Z: 15 18.086 1.855 0.451 0.928 1.000 0.857 CB 1.258 15 residues pruned to eliminate duplicates Z: 14 19.751 1.973 0.538 0.934 1.000 0.923 CB 1.259 14 residues pruned to eliminate duplicates Z: 14 18.542 1.938 0.851 0.848 0.923 0.538 CB 1.153 14 residues pruned to eliminate duplicates Z: 12 19.408 1.916 0.898 0.773 1.000 0.364 CB 1.265 12 residues pruned to eliminate duplicates Z: 42 49.470 2.130 0.903 0.732 1.000 0.780 CB 1.548 42 residues pruned to eliminate duplicates Z: 32 45.458 2.184 0.890 0.751 0.968 0.774 CA 1.634 32 residues pruned to eliminate duplicates Z: 65 61.641 2.200 0.985 0.730 0.922 0.688 CB 1.556 65 residues pruned to eliminate duplicates Z: 30 55.666 2.256 1.132 0.836 0.966 0.793 CA 1.665 30 residues pruned to eliminate duplicates Z: 63 73.152 2.270 1.091 0.769 0.968 0.758 CB 1.594 63 residues pruned to eliminate duplicates Z: 39 45.916 2.236 0.989 0.668 0.895 0.711 CB 1.603 39 residues pruned to eliminate duplicates Z: 62 70.714 2.275 0.988 0.764 0.984 0.738 CB 1.611 62 residues pruned to eliminate duplicates Z: 31 50.569 2.265 0.931 0.822 1.000 0.733 CA 1.597 31 residues pruned to eliminate duplicates Z: 32 44.054 2.185 0.790 0.773 0.968 0.839 CA 1.642 32 residues pruned to eliminate duplicates Z: 29 49.101 2.282 0.996 0.777 0.964 0.714 CA 1.654 29 residues pruned to eliminate duplicates Z: 32 45.896 2.168 0.946 0.751 0.935 0.839 CA 1.670 32 residues pruned to eliminate duplicates Z: 64 62.383 2.226 0.933 0.762 0.937 0.714 CB 1.546 64 residues pruned to eliminate duplicates Z: 46 48.528 2.088 0.980 0.750 0.978 0.733 CB 1.431 46 residues pruned to eliminate duplicates Z: 30 44.060 2.281 0.753 0.763 0.966 0.724 CA 1.678 30 residues pruned to eliminate duplicates Z: 62 67.022 2.292 0.956 0.758 0.951 0.672 CB 1.600 62 residues pruned to eliminate duplicates Z: 62 72.209 2.292 0.991 0.767 0.984 0.738 CB 1.626 62 residues pruned to eliminate duplicates Z: 31 46.257 2.214 0.967 0.764 0.967 0.800 CA 1.586 31 residues pruned to eliminate duplicates Z: 30 48.014 2.300 0.976 0.790 0.931 0.828 CA 1.633 30 residues pruned to eliminate duplicates Z: 32 49.011 2.200 1.062 0.757 0.935 0.742 CA 1.650 32 residues pruned to eliminate duplicates Z: 30 45.922 2.247 1.011 0.751 0.931 0.759 CA 1.620 30 residues pruned to eliminate duplicates Z: 33 46.398 2.170 1.032 0.712 0.969 0.688 CA 1.583 33 residues pruned to eliminate duplicates Z: 63 68.636 2.252 1.021 0.768 0.952 0.774 CB 1.587 63 residues pruned to eliminate duplicates Z: 76 67.239 2.193 1.030 0.737 0.947 0.747 CB 1.489 76 residues pruned to eliminate duplicates Z: 19 42.876 2.337 1.030 0.907 1.000 0.722 CA 1.513 19 residues pruned to eliminate duplicates Z: 31 46.346 2.189 1.085 0.733 0.933 0.733 CA 1.611 31 residues pruned to eliminate duplicates Z: 32 47.040 2.182 0.992 0.746 1.000 0.806 CA 1.560 32 residues pruned to eliminate duplicates Z: 62 70.449 2.287 1.025 0.762 0.951 0.721 CB 1.624 62 residues pruned to eliminate duplicates Z: 77 63.697 2.176 1.001 0.721 0.947 0.658 CB 1.451 77 residues pruned to eliminate duplicates Z: 63 67.317 2.269 1.006 0.743 0.968 0.774 CB 1.561 63 residues pruned to eliminate duplicates Z: 86 62.385 2.188 0.952 0.662 0.906 0.659 CB 1.505 86 residues pruned to eliminate duplicates Z: 37 47.235 2.238 1.037 0.708 0.972 0.667 CB 1.471 37 residues pruned to eliminate duplicates Z: 41 51.794 2.219 1.039 0.721 0.950 0.750 CB 1.560 41 residues pruned to eliminate duplicates Z: 39 40.609 2.186 1.003 0.674 0.974 0.632 CB 1.316 39 residues pruned to eliminate duplicates Z: 77 72.174 2.168 1.131 0.729 0.987 0.618 CB 1.477 77 residues pruned to eliminate duplicates Z: 63 73.275 2.263 1.124 0.740 0.984 0.565 CB 1.586 63 residues pruned to eliminate duplicates Z: 76 62.078 2.167 0.908 0.744 0.920 0.573 CB 1.515 76 residues pruned to eliminate duplicates Z: 63 71.660 2.264 1.049 0.755 0.984 0.565 CB 1.589 63 residues pruned to eliminate duplicates Z: 66 69.127 2.213 1.081 0.729 0.985 0.631 CB 1.539 66 residues pruned to eliminate duplicates Z: 43 37.579 2.194 1.018 0.624 0.833 0.381 CB 1.398 43 residues pruned to eliminate duplicates Z: 62 73.320 2.295 1.057 0.760 0.984 0.639 CB 1.605 62 residues pruned to eliminate duplicates Z: 76 59.669 2.166 0.946 0.731 0.933 0.533 CB 1.422 76 residues pruned to eliminate duplicates Z: 65 66.641 2.219 1.157 0.738 0.938 0.609 CB 1.500 65 residues pruned to eliminate duplicates Z: 62 72.754 2.275 1.074 0.781 0.984 0.607 CB 1.567 62 residues pruned to eliminate duplicates Z: 64 61.428 2.236 0.974 0.745 0.937 0.619 CB 1.504 64 residues pruned to eliminate duplicates Z: 38 40.448 2.184 1.168 0.665 0.865 0.243 CB 1.394 38 residues pruned to eliminate duplicates Z: 41 41.307 2.192 1.057 0.665 0.925 0.375 CB 1.345 41 residues pruned to eliminate duplicates Z: 63 67.993 2.268 1.119 0.739 0.935 0.629 CB 1.551 63 residues pruned to eliminate duplicates Z: 7 5.082 1.836 0.426 0.444 1.000 0.500 CA 0.840 Z: 21 28.946 2.226 0.331 0.946 1.000 1.000 CA 1.511 28 residues pruned to eliminate duplicates Z: 44 35.115 2.190 0.428 0.756 0.907 0.837 CB 1.503 44 residues pruned to eliminate duplicates Z: 29 42.684 2.334 0.694 0.849 0.964 0.714 CB 1.568 29 residues pruned to eliminate duplicates Z: 33 41.340 2.227 0.861 0.768 0.938 0.625 CB 1.484 33 residues pruned to eliminate duplicates Z: 33 36.473 2.201 0.802 0.758 0.906 0.594 CB 1.426 33 residues pruned to eliminate duplicates Z: 93 74.906 2.239 0.975 0.749 0.924 0.620 CB 1.530 93 residues pruned to eliminate duplicates Z: 31 41.971 2.271 0.951 0.810 0.900 0.600 CB 1.467 31 residues pruned to eliminate duplicates Z: 31 42.119 2.279 0.788 0.817 0.967 0.667 CB 1.483 31 residues pruned to eliminate duplicates Z: 44 47.476 2.215 0.823 0.760 0.930 0.674 CB 1.529 44 residues pruned to eliminate duplicates Z: 43 48.652 2.216 0.838 0.774 0.929 0.595 CB 1.558 43 residues pruned to eliminate duplicates Z: 45 48.663 2.177 0.956 0.750 0.932 0.545 CB 1.479 45 residues pruned to eliminate duplicates Z: 105 85.138 2.255 1.057 0.739 0.942 0.615 CB 1.541 105 residues pruned to eliminate duplicates Z: 21 39.303 2.226 0.885 0.944 1.000 0.400 CB 1.450 21 residues pruned to eliminate duplicates Z: 43 41.603 2.198 0.717 0.761 0.905 0.429 CB 1.491 43 residues pruned to eliminate duplicates Z: 103 83.659 2.215 1.015 0.739 0.961 0.500 CB 1.560 103 residues pruned to eliminate duplicates Z: 43 47.156 2.195 0.840 0.750 0.929 0.548 CB 1.552 43 residues pruned to eliminate duplicates Z: 32 37.929 2.255 0.932 0.769 0.871 0.516 CB 1.415 32 residues pruned to eliminate duplicates Z: 42 38.792 2.143 0.815 0.710 0.902 0.415 CB 1.427 42 residues pruned to eliminate duplicates Z: 31 40.090 2.266 0.930 0.818 0.900 0.400 CB 1.411 31 residues pruned to eliminate duplicates Z: 42 47.451 2.243 0.890 0.759 0.902 0.561 CB 1.538 42 residues pruned to eliminate duplicates Z: 42 49.266 2.217 0.933 0.775 0.927 0.610 CB 1.519 42 residues pruned to eliminate duplicates Z: 9 20.173 2.158 0.735 0.614 1.000 0.625 CB 1.711 9 residues pruned to eliminate duplicates Z: 43 47.412 2.209 0.844 0.749 0.929 0.500 CB 1.548 43 residues pruned to eliminate duplicates Z: 105 84.210 2.239 1.007 0.749 0.942 0.481 CB 1.562 105 residues pruned to eliminate duplicates Z: 43 49.289 2.213 0.811 0.778 0.952 0.619 CB 1.559 43 residues pruned to eliminate duplicates Z: 47 41.624 2.156 0.930 0.720 0.848 0.609 CB 1.425 47 residues pruned to eliminate duplicates Z: 34 36.626 2.158 0.849 0.770 0.939 0.818 CB 1.339 34 residues pruned to eliminate duplicates Z: 59 58.165 2.231 0.962 0.818 0.931 0.569 CB 1.422 59 residues pruned to eliminate duplicates Z: 32 41.044 2.219 0.900 0.754 0.968 0.806 CB 1.441 32 residues pruned to eliminate duplicates Z: 45 36.909 2.141 0.987 0.628 0.841 0.591 CB 1.379 45 residues pruned to eliminate duplicates Z: 64 66.265 2.249 1.031 0.751 0.952 0.698 CB 1.535 64 residues pruned to eliminate duplicates Z: 37 40.788 2.212 0.942 0.703 0.917 0.667 CB 1.434 37 residues pruned to eliminate duplicates Z: 94 73.236 2.243 0.848 0.757 0.957 0.742 CB 1.523 94 residues pruned to eliminate duplicates Z: 36 49.216 2.273 1.025 0.736 0.971 0.714 CB 1.505 36 residues pruned to eliminate duplicates Z: 64 68.376 2.238 1.020 0.765 0.968 0.762 CB 1.556 64 residues pruned to eliminate duplicates Z: 65 64.288 2.223 1.027 0.734 0.938 0.703 CB 1.541 65 residues pruned to eliminate duplicates Z: 64 69.701 2.236 1.011 0.760 1.000 0.778 CB 1.550 64 residues pruned to eliminate duplicates Z: 63 71.773 2.273 1.048 0.768 0.968 0.742 CB 1.596 63 residues pruned to eliminate duplicates Z: 65 66.525 2.219 0.999 0.729 0.969 0.703 CB 1.575 65 residues pruned to eliminate duplicates Z: 64 68.078 2.260 1.041 0.753 0.952 0.746 CB 1.558 64 residues pruned to eliminate duplicates Z: 62 69.050 2.286 0.976 0.769 0.967 0.705 CB 1.595 62 residues pruned to eliminate duplicates Z: 43 43.152 2.204 0.745 0.774 0.929 0.405 CB 1.464 43 residues pruned to eliminate duplicates Z: 44 50.256 2.212 0.905 0.761 0.953 0.674 CB 1.513 44 residues pruned to eliminate duplicates Z: 106 83.119 2.232 1.004 0.753 0.943 0.571 CB 1.535 106 residues pruned to eliminate duplicates Z: 105 84.592 2.245 1.058 0.744 0.933 0.529 CB 1.547 105 residues pruned to eliminate duplicates Z: 107 81.963 2.223 0.987 0.729 0.953 0.604 CB 1.540 107 residues pruned to eliminate duplicates Z: 16 21.533 1.970 0.659 0.600 0.933 0.800 CA 1.657 16 residues pruned to eliminate duplicates Z: 16 20.997 1.926 0.530 0.582 1.000 0.600 CA 1.700 16 residues pruned to eliminate duplicates Z: 17 21.926 1.929 0.636 0.599 1.000 0.500 CA 1.581 17 residues pruned to eliminate duplicates Z: 15 24.554 2.012 0.946 0.626 0.929 0.500 CB 1.604 15 residues pruned to eliminate duplicates Z: 45 49.177 2.191 0.968 0.766 0.932 0.568 CB 1.458 45 residues pruned to eliminate duplicates Z: 13 25.996 1.965 1.024 0.871 0.833 0.500 CA 1.652 13 residues pruned to eliminate duplicates Z: 16 22.188 2.002 0.828 0.647 0.867 0.600 CB 1.575 16 residues pruned to eliminate duplicates Z: 17 26.266 1.924 0.881 0.664 1.000 0.688 CB 1.558 17 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 118 CC for partial structure against native data = 35.16 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.512, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.722, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.757, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.764, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.772, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.777, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.778, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 804 peaks > 0.5 sigma used to seed fragment search Space for about 241 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 48.211 2.307 1.323 0.909 0.944 0.722 CA 1.593 B: 19 52.085 2.404 1.322 0.897 0.944 0.722 CA 1.667 19 residues pruned to eliminate duplicates C: 19 44.543 2.390 1.110 0.863 1.000 0.833 CA 1.527 19 residues pruned to eliminate duplicates D: 19 41.317 2.438 0.843 0.889 1.000 0.889 CA 1.560 19 residues pruned to eliminate duplicates E: 20 48.353 2.331 0.991 0.945 1.000 0.579 CB 1.654 F: 19 50.791 2.402 1.306 0.885 0.944 0.556 CA 1.652 19 residues pruned to eliminate duplicates G: 23 32.819 2.197 0.614 0.927 0.955 0.773 CB 1.449 H: 21 48.882 2.311 0.892 0.952 1.000 0.750 CB 1.722 20 residues pruned to eliminate duplicates I: 19 60.095 2.323 1.546 0.916 1.000 0.778 CA 1.691 19 residues pruned to eliminate duplicates J: 43 50.057 2.263 0.777 0.762 0.952 0.690 CB 1.598 21 residues pruned to eliminate duplicates K: 21 53.862 2.300 1.198 0.949 1.000 0.550 CB 1.645 21 residues pruned to eliminate duplicates L: 20 46.780 2.373 1.154 0.890 0.947 0.737 CA 1.594 20 residues pruned to eliminate duplicates M: 23 47.308 2.227 1.089 0.933 1.000 0.773 CB 1.513 23 residues pruned to eliminate duplicates N: 21 45.145 2.293 1.165 0.881 1.000 0.650 CA 1.472 21 residues pruned to eliminate duplicates O: 21 43.317 2.290 0.792 0.943 1.000 0.500 CB 1.635 21 residues pruned to eliminate duplicates P: 20 40.509 2.058 1.213 0.871 0.947 0.684 CA 1.571 Q: 18 41.981 2.214 1.062 0.892 1.000 0.706 CA 1.602 20 residues pruned to eliminate duplicates R: 20 40.549 2.363 0.947 0.885 0.947 0.737 CA 1.542 20 residues pruned to eliminate duplicates S: 18 44.033 2.236 1.154 0.924 0.941 0.765 CA 1.655 17 residues pruned to eliminate duplicates T: 14 21.096 1.882 0.584 0.775 1.000 0.615 CA 1.539 13 residues pruned to eliminate duplicates U: 22 44.695 2.272 1.088 0.948 1.000 0.524 CB 1.420 22 residues pruned to eliminate duplicates V: 19 39.188 2.364 0.564 0.957 1.000 0.833 CB 1.714 19 residues pruned to eliminate duplicates W: 20 47.234 2.357 0.953 0.956 1.000 0.684 CB 1.616 20 residues pruned to eliminate duplicates X: 18 42.802 2.394 0.916 0.930 0.941 0.824 CA 1.682 18 residues pruned to eliminate duplicates Y: 18 43.678 2.423 0.941 0.913 1.000 0.941 CA 1.594 18 residues pruned to eliminate duplicates Z: 19 38.001 2.139 1.012 0.927 0.944 0.833 CA 1.545 19 residues pruned to eliminate duplicates Z: 7 10.879 2.089 0.371 0.847 0.833 0.500 CB 1.381 7 residues pruned to eliminate duplicates Z: 22 42.074 2.285 0.875 0.950 1.000 0.905 CB 1.477 22 residues pruned to eliminate duplicates Z: 21 35.406 2.335 0.400 0.945 1.000 0.850 CA 1.676 21 residues pruned to eliminate duplicates Z: 19 50.177 2.340 1.268 0.899 0.944 0.722 CA 1.686 19 residues pruned to eliminate duplicates Z: 18 45.480 2.224 1.161 0.928 0.941 0.765 CB 1.709 18 residues pruned to eliminate duplicates Z: 24 37.753 2.136 0.830 0.925 1.000 0.826 CB 1.413 23 residues pruned to eliminate duplicates Z: 22 42.813 2.305 0.906 0.931 0.952 0.667 CB 1.560 22 residues pruned to eliminate duplicates Z: 19 61.491 2.276 1.565 0.892 1.000 0.611 CB 1.783 20 residues pruned to eliminate duplicates Z: 22 44.640 2.252 0.952 0.948 1.000 0.429 CB 1.530 22 residues pruned to eliminate duplicates Z: 6 15.044 2.367 0.171 0.837 1.000 1.000 CA 1.816 6 residues pruned to eliminate duplicates Z: 13 22.467 2.002 0.417 0.899 1.000 0.750 CA 1.633 13 residues pruned to eliminate duplicates Z: 21 43.013 2.345 0.678 0.942 1.000 0.950 CB 1.694 21 residues pruned to eliminate duplicates Z: 21 47.330 2.347 0.812 0.948 1.000 0.600 CB 1.719 21 residues pruned to eliminate duplicates Z: 17 37.010 2.250 0.946 0.934 0.938 0.938 CA 1.572 17 residues pruned to eliminate duplicates Z: 13 22.610 2.000 0.551 0.886 0.917 0.833 CA 1.656 14 residues pruned to eliminate duplicates Z: 23 43.728 2.185 1.157 0.940 1.000 0.500 CB 1.374 24 residues pruned to eliminate duplicates Z: 18 45.061 2.433 0.847 0.919 1.000 0.706 CA 1.714 18 residues pruned to eliminate duplicates Z: 18 45.423 2.447 0.971 0.912 1.000 0.882 CA 1.618 18 residues pruned to eliminate duplicates Z: 11 15.283 1.954 0.182 0.889 1.000 1.000 CB 1.506 11 residues pruned to eliminate duplicates Z: 22 48.786 2.230 1.135 0.901 1.000 0.762 CB 1.596 23 residues pruned to eliminate duplicates Z: 18 48.318 2.239 1.341 0.918 0.941 0.529 CA 1.674 19 residues pruned to eliminate duplicates Z: 19 47.971 2.338 1.124 0.907 1.000 0.889 CA 1.617 18 residues pruned to eliminate duplicates Z: 20 53.796 2.359 1.229 0.965 1.000 0.421 CB 1.603 20 residues pruned to eliminate duplicates Z: 65 72.784 2.258 1.104 0.737 0.984 0.531 CB 1.572 41 residues pruned to eliminate duplicates Z: 18 36.308 2.171 1.031 0.924 0.941 0.588 CB 1.489 18 residues pruned to eliminate duplicates Z: 21 34.813 2.306 0.456 0.938 1.000 0.950 CB 1.613 21 residues pruned to eliminate duplicates Z: 21 39.512 2.332 0.607 0.953 0.950 0.950 CB 1.707 21 residues pruned to eliminate duplicates Z: 23 36.676 2.168 0.717 0.933 1.000 0.909 CB 1.466 23 residues pruned to eliminate duplicates Z: 21 47.918 2.357 0.831 0.954 1.000 0.850 CB 1.707 21 residues pruned to eliminate duplicates Z: 23 44.237 2.209 0.962 0.921 1.000 0.909 CB 1.531 23 residues pruned to eliminate duplicates Z: 19 39.718 2.136 1.091 0.894 0.944 0.889 CA 1.592 19 residues pruned to eliminate duplicates Z: 18 33.692 2.114 1.074 0.886 0.882 0.353 CA 1.525 17 residues pruned to eliminate duplicates Z: 23 34.265 2.211 0.488 0.917 1.000 0.864 CA 1.567 22 residues pruned to eliminate duplicates Z: 24 36.855 2.117 0.744 0.897 1.000 0.609 CB 1.489 24 residues pruned to eliminate duplicates Z: 23 42.975 2.177 0.990 0.942 1.000 0.909 CB 1.467 23 residues pruned to eliminate duplicates Z: 18 43.101 2.189 1.130 0.924 0.941 0.765 CB 1.673 18 residues pruned to eliminate duplicates Z: 23 44.438 2.219 1.138 0.919 1.000 0.773 CB 1.407 23 residues pruned to eliminate duplicates Z: 12 21.802 2.009 0.968 0.931 0.909 0.545 CA 1.279 Z: 21 44.175 2.285 0.856 0.941 1.000 0.700 CB 1.616 21 residues pruned to eliminate duplicates Z: 10 10.683 1.913 0.728 0.860 0.778 0.667 CB 1.018 10 residues pruned to eliminate duplicates Z: 23 36.009 2.146 0.692 0.944 1.000 0.909 CB 1.464 23 residues pruned to eliminate duplicates Z: 18 42.014 2.222 1.077 0.932 0.941 0.882 CA 1.638 18 residues pruned to eliminate duplicates Z: 11 15.731 1.948 0.465 0.835 0.900 0.700 CA 1.451 11 residues pruned to eliminate duplicates Z: 22 41.342 2.283 0.920 0.940 1.000 0.952 CB 1.429 22 residues pruned to eliminate duplicates Z: 12 16.611 1.936 0.476 0.888 0.909 0.364 CA 1.389 12 residues pruned to eliminate duplicates Z: 22 35.014 2.216 0.779 0.944 0.952 0.857 CB 1.410 22 residues pruned to eliminate duplicates Z: 20 38.386 2.023 1.149 0.860 0.947 0.579 CA 1.572 20 residues pruned to eliminate duplicates Z: 13 17.664 1.945 0.779 0.916 0.917 0.750 CA 1.136 12 residues pruned to eliminate duplicates Z: 18 40.685 2.218 0.955 0.930 1.000 0.882 CA 1.591 18 residues pruned to eliminate duplicates Z: 28 38.044 2.222 0.919 0.747 0.889 0.741 CA 1.549 28 residues pruned to eliminate duplicates Z: 13 10.367 1.892 -0.036 0.918 1.000 0.917 CB 1.157 Z: 17 35.834 2.195 0.855 0.929 1.000 0.938 CA 1.540 17 residues pruned to eliminate duplicates Z: 20 38.563 2.240 1.171 0.946 0.895 0.158 CB 1.405 20 residues pruned to eliminate duplicates Z: 19 49.759 2.383 1.212 0.895 1.000 0.722 CA 1.595 19 residues pruned to eliminate duplicates Z: 22 33.044 2.274 0.448 0.939 1.000 0.857 CA 1.521 22 residues pruned to eliminate duplicates Z: 19 30.261 2.090 0.687 0.899 1.000 0.889 CA 1.446 19 residues pruned to eliminate duplicates Z: 14 20.941 1.913 0.832 0.864 0.923 0.538 CB 1.316 14 residues pruned to eliminate duplicates Z: 28 39.330 2.189 0.949 0.794 0.963 0.370 CB 1.423 28 residues pruned to eliminate duplicates Z: 13 18.066 1.975 0.653 0.901 0.917 0.583 CA 1.244 13 residues pruned to eliminate duplicates Z: 35 38.100 2.181 0.960 0.742 0.912 0.324 CB 1.350 35 residues pruned to eliminate duplicates Z: 27 23.953 1.949 0.655 0.697 0.923 0.692 CB 1.318 29 residues pruned to eliminate duplicates Z: 24 36.753 2.152 0.872 0.880 0.957 0.652 CB 1.441 24 residues pruned to eliminate duplicates Z: 8 11.902 1.721 1.091 0.730 1.000 0.571 CA 1.016 8 residues pruned to eliminate duplicates Z: 20 40.346 2.365 0.608 0.946 1.000 0.947 CB 1.683 20 residues pruned to eliminate duplicates Z: 19 40.490 2.127 1.253 0.890 0.944 0.389 CA 1.518 19 residues pruned to eliminate duplicates Z: 7 16.301 2.096 0.602 0.825 1.000 0.667 CA 1.496 7 residues pruned to eliminate duplicates Z: 21 46.484 2.310 0.907 0.943 1.000 0.700 CB 1.635 21 residues pruned to eliminate duplicates Z: 19 45.396 2.143 1.211 0.910 1.000 0.833 CA 1.602 19 residues pruned to eliminate duplicates Z: 13 20.181 1.915 0.568 0.870 1.000 0.750 CA 1.416 13 residues pruned to eliminate duplicates Z: 18 42.317 2.317 0.886 0.900 1.000 0.882 CA 1.678 18 residues pruned to eliminate duplicates Z: 8 12.413 1.783 0.962 0.702 0.857 0.143 CA 1.302 8 residues pruned to eliminate duplicates Z: 23 39.678 2.170 1.018 0.907 0.955 0.727 CB 1.438 23 residues pruned to eliminate duplicates Z: 13 21.783 1.997 1.102 0.930 1.000 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 13 28.739 2.019 0.743 0.900 1.000 0.667 CA 1.683 13 residues pruned to eliminate duplicates Z: 20 31.682 2.294 0.335 0.952 1.000 1.000 CA 1.634 20 residues pruned to eliminate duplicates Z: 13 19.137 2.012 0.692 0.941 1.000 0.917 CB 1.127 13 residues pruned to eliminate duplicates Z: 60 65.470 2.295 1.035 0.763 0.932 0.576 CB 1.550 60 residues pruned to eliminate duplicates Z: 14 17.868 1.903 0.673 0.941 1.000 0.923 CB 1.080 14 residues pruned to eliminate duplicates Z: 18 37.572 2.144 1.166 0.886 0.882 0.176 CA 1.604 18 residues pruned to eliminate duplicates Z: 11 12.941 1.932 0.524 0.846 0.800 0.300 CB 1.291 11 residues pruned to eliminate duplicates Z: 15 20.996 1.908 0.521 0.761 1.000 0.786 CA 1.533 15 residues pruned to eliminate duplicates Z: 22 42.586 2.211 0.948 0.940 1.000 0.286 CB 1.498 22 residues pruned to eliminate duplicates Z: 14 21.658 2.006 0.732 0.848 0.923 0.615 CB 1.389 14 residues pruned to eliminate duplicates Z: 13 14.415 1.842 0.384 0.933 1.000 0.917 CA 1.139 13 residues pruned to eliminate duplicates Z: 22 38.407 2.203 1.014 0.937 1.000 0.762 CB 1.315 22 residues pruned to eliminate duplicates Z: 13 23.121 1.987 0.739 0.926 1.000 0.667 CA 1.354 13 residues pruned to eliminate duplicates Z: 10 12.266 1.756 0.665 0.676 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 14 14.641 1.805 0.215 0.932 1.000 0.923 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 19.106 1.946 0.721 0.898 0.917 0.500 CA 1.285 13 residues pruned to eliminate duplicates Z: 74 68.648 2.221 0.875 0.755 1.000 0.767 CB 1.537 76 residues pruned to eliminate duplicates Z: 13 25.648 1.959 0.862 0.900 1.000 0.750 CB 1.450 12 residues pruned to eliminate duplicates Z: 10 13.720 1.835 0.586 0.853 0.889 0.556 CB 1.307 10 residues pruned to eliminate duplicates Z: 15 14.234 1.772 0.224 0.918 1.000 1.000 CB 1.237 13 residues pruned to eliminate duplicates Z: 14 16.603 1.862 0.483 0.876 1.000 0.923 CA 1.212 14 residues pruned to eliminate duplicates Z: 7 11.419 1.915 0.392 0.788 1.000 0.667 CA 1.359 7 residues pruned to eliminate duplicates Z: 14 21.200 1.890 0.715 0.871 0.923 0.692 CB 1.433 14 residues pruned to eliminate duplicates Z: 23 45.964 2.204 1.132 0.916 1.000 0.591 CB 1.473 23 residues pruned to eliminate duplicates Z: 20 40.657 2.242 1.081 0.939 0.947 0.316 CB 1.467 20 residues pruned to eliminate duplicates Z: 12 4.451 1.678 0.444 0.388 0.636 0.455 CB 0.980 Z: 13 15.012 1.852 0.443 0.911 0.917 0.833 CA 1.253 13 residues pruned to eliminate duplicates Z: 24 28.019 2.106 0.610 0.864 0.957 0.870 CB 1.321 24 residues pruned to eliminate duplicates Z: 11 13.025 1.790 0.752 0.818 0.900 0.800 CA 1.107 11 residues pruned to eliminate duplicates Z: 18 40.544 2.238 0.890 0.889 1.000 0.882 CA 1.674 18 residues pruned to eliminate duplicates Z: 9 15.292 1.904 0.868 0.885 1.000 0.375 CB 1.098 9 residues pruned to eliminate duplicates Z: 32 51.936 2.287 1.007 0.781 0.968 0.742 CA 1.640 32 residues pruned to eliminate duplicates Z: 13 19.637 1.841 0.863 0.903 1.000 0.833 CA 1.178 13 residues pruned to eliminate duplicates Z: 11 16.016 2.082 0.429 0.906 1.000 0.700 CB 1.211 11 residues pruned to eliminate duplicates Z: 33 29.975 1.938 0.847 0.734 0.906 0.594 CA 1.323 34 residues pruned to eliminate duplicates Z: 22 28.911 2.068 0.920 0.884 0.857 0.619 CB 1.340 22 residues pruned to eliminate duplicates Z: 14 16.458 1.842 0.604 0.922 1.000 0.846 CA 1.086 14 residues pruned to eliminate duplicates Z: 62 67.692 2.292 0.961 0.751 0.951 0.721 CB 1.622 62 residues pruned to eliminate duplicates Z: 13 18.282 1.959 0.613 0.932 1.000 0.750 CA 1.166 13 residues pruned to eliminate duplicates Z: 14 19.891 1.945 0.819 0.835 0.846 0.462 CB 1.380 14 residues pruned to eliminate duplicates Z: 13 20.980 1.994 0.677 0.929 1.000 0.833 CA 1.267 13 residues pruned to eliminate duplicates Z: 23 45.347 2.159 1.138 0.925 1.000 0.773 CB 1.470 23 residues pruned to eliminate duplicates Z: 13 26.783 2.012 0.872 0.911 0.917 0.583 CA 1.587 13 residues pruned to eliminate duplicates Z: 10 15.407 2.016 0.389 0.850 1.000 0.889 CA 1.359 10 residues pruned to eliminate duplicates Z: 34 43.974 2.275 0.923 0.732 0.970 0.667 CB 1.465 34 residues pruned to eliminate duplicates Z: 10 13.971 1.933 0.568 0.885 0.889 0.667 CA 1.248 10 residues pruned to eliminate duplicates Z: 8 11.854 1.760 0.993 0.790 0.857 0.429 CB 1.155 8 residues pruned to eliminate duplicates Z: 17 20.521 2.066 0.332 0.929 0.938 0.938 CA 1.391 17 residues pruned to eliminate duplicates Z: 9 11.645 1.573 0.933 0.820 1.000 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 14 13.510 1.834 0.418 0.937 1.000 0.923 CA 1.002 13 residues pruned to eliminate duplicates Z: 9 13.168 1.895 0.548 0.756 1.000 0.625 CA 1.263 9 residues pruned to eliminate duplicates Z: 22 41.526 2.234 0.921 0.916 0.952 0.762 CB 1.565 22 residues pruned to eliminate duplicates Z: 13 16.106 1.907 0.625 0.903 1.000 0.417 CB 1.070 13 residues pruned to eliminate duplicates Z: 20 34.780 2.221 0.836 0.833 1.000 0.684 CA 1.468 20 residues pruned to eliminate duplicates Z: 24 45.324 2.100 1.264 0.917 1.000 0.652 CB 1.403 24 residues pruned to eliminate duplicates Z: 18 39.376 2.304 1.098 0.777 0.941 0.882 CA 1.644 18 residues pruned to eliminate duplicates Z: 14 19.626 1.904 0.597 0.940 1.000 0.846 CB 1.243 14 residues pruned to eliminate duplicates Z: 13 14.912 1.932 0.304 0.885 1.000 0.667 CA 1.234 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 14.288 1.959 0.458 0.865 1.000 0.846 CB 1.017 14 residues pruned to eliminate duplicates Z: 15 15.224 1.918 0.704 0.793 1.000 0.857 CB 0.963 15 residues pruned to eliminate duplicates Z: 13 22.137 2.036 0.879 0.940 1.000 0.833 CB 1.160 13 residues pruned to eliminate duplicates Z: 11 21.148 2.072 0.944 0.929 1.000 0.800 CB 1.162 11 residues pruned to eliminate duplicates Z: 13 21.035 1.992 0.884 0.948 1.000 0.917 CB 1.118 13 residues pruned to eliminate duplicates Z: 15 14.758 1.916 0.861 0.786 1.000 0.786 CB 0.860 15 residues pruned to eliminate duplicates Z: 15 18.360 1.866 0.906 0.859 1.000 0.643 CB 1.016 15 residues pruned to eliminate duplicates Z: 14 21.593 1.928 0.950 0.936 1.000 0.615 CB 1.109 14 residues pruned to eliminate duplicates Z: 15 12.928 1.862 0.782 0.733 1.000 0.357 CB 0.844 15 residues pruned to eliminate duplicates Z: 42 54.899 2.205 1.038 0.751 0.951 0.829 CB 1.604 42 residues pruned to eliminate duplicates Z: 74 75.023 2.242 1.133 0.749 0.973 0.699 CB 1.512 75 residues pruned to eliminate duplicates Z: 12 16.587 1.951 0.497 0.800 1.000 1.000 CA 1.318 12 residues pruned to eliminate duplicates Z: 64 71.674 2.293 1.009 0.745 0.984 0.762 CB 1.599 64 residues pruned to eliminate duplicates Z: 31 47.303 2.278 0.944 0.770 0.933 0.867 CB 1.646 31 residues pruned to eliminate duplicates Z: 31 53.061 2.319 0.976 0.780 0.967 0.833 CA 1.708 31 residues pruned to eliminate duplicates Z: 30 57.424 2.316 1.100 0.809 1.000 0.828 CA 1.674 30 residues pruned to eliminate duplicates Z: 33 49.143 2.258 0.971 0.751 0.938 0.750 CA 1.665 33 residues pruned to eliminate duplicates Z: 67 71.301 2.258 1.085 0.735 0.970 0.712 CB 1.557 67 residues pruned to eliminate duplicates Z: 33 46.377 2.242 0.960 0.710 0.969 0.719 CA 1.592 33 residues pruned to eliminate duplicates Z: 64 73.815 2.279 1.083 0.760 0.984 0.762 CB 1.580 64 residues pruned to eliminate duplicates Z: 33 49.064 2.241 0.888 0.795 1.000 0.781 CA 1.583 33 residues pruned to eliminate duplicates Z: 31 52.580 2.299 0.954 0.790 0.967 0.767 CA 1.714 31 residues pruned to eliminate duplicates Z: 30 53.588 2.301 1.030 0.822 0.966 0.828 CA 1.669 30 residues pruned to eliminate duplicates Z: 65 64.752 2.238 1.006 0.747 0.953 0.703 CB 1.517 65 residues pruned to eliminate duplicates Z: 30 55.503 2.330 1.001 0.813 1.000 0.759 CA 1.684 30 residues pruned to eliminate duplicates Z: 31 51.541 2.274 1.093 0.770 0.967 0.800 CA 1.611 31 residues pruned to eliminate duplicates Z: 63 69.054 2.277 1.044 0.745 0.984 0.710 CB 1.538 63 residues pruned to eliminate duplicates Z: 64 67.118 2.259 0.985 0.761 0.968 0.778 CB 1.545 64 residues pruned to eliminate duplicates Z: 31 50.405 2.269 1.056 0.783 0.967 0.700 CA 1.591 31 residues pruned to eliminate duplicates Z: 31 53.842 2.281 1.073 0.776 1.000 0.800 CA 1.630 31 residues pruned to eliminate duplicates Z: 32 51.222 2.245 1.163 0.748 0.935 0.613 CA 1.623 32 residues pruned to eliminate duplicates Z: 33 49.364 2.267 0.948 0.773 0.969 0.719 CA 1.603 33 residues pruned to eliminate duplicates Z: 64 63.878 2.255 0.968 0.742 0.937 0.778 CB 1.559 64 residues pruned to eliminate duplicates Z: 31 50.548 2.270 1.112 0.770 0.967 0.733 CA 1.568 31 residues pruned to eliminate duplicates Z: 32 49.893 2.243 1.086 0.766 0.935 0.839 CA 1.617 32 residues pruned to eliminate duplicates Z: 66 66.600 2.265 0.991 0.724 0.969 0.708 CB 1.544 66 residues pruned to eliminate duplicates Z: 64 70.597 2.303 1.032 0.742 0.984 0.635 CB 1.554 64 residues pruned to eliminate duplicates Z: 77 71.457 2.232 1.014 0.728 0.987 0.645 CB 1.505 77 residues pruned to eliminate duplicates Z: 68 65.779 2.214 1.009 0.683 0.970 0.642 CB 1.574 68 residues pruned to eliminate duplicates Z: 68 62.594 2.209 0.950 0.707 0.955 0.701 CB 1.539 68 residues pruned to eliminate duplicates Z: 64 66.970 2.270 0.965 0.767 0.968 0.714 CB 1.542 64 residues pruned to eliminate duplicates Z: 64 71.832 2.283 1.068 0.763 0.984 0.698 CB 1.542 64 residues pruned to eliminate duplicates Z: 65 69.364 2.275 1.001 0.729 0.984 0.688 CB 1.574 65 residues pruned to eliminate duplicates Z: 34 40.442 2.161 1.057 0.778 0.909 0.636 CB 1.364 34 residues pruned to eliminate duplicates Z: 63 71.533 2.305 1.026 0.761 0.984 0.661 CB 1.567 63 residues pruned to eliminate duplicates Z: 62 57.731 2.230 0.978 0.711 0.934 0.639 CB 1.480 62 residues pruned to eliminate duplicates Z: 64 73.800 2.297 1.086 0.738 1.000 0.603 CB 1.567 64 residues pruned to eliminate duplicates Z: 22 40.453 2.203 0.949 0.898 0.952 0.762 CB 1.544 22 residues pruned to eliminate duplicates Z: 63 78.807 2.305 1.151 0.762 1.000 0.645 CB 1.600 63 residues pruned to eliminate duplicates Z: 22 43.667 2.288 1.115 0.929 1.000 0.667 CB 1.379 22 residues pruned to eliminate duplicates Z: 39 43.906 2.211 1.064 0.649 0.947 0.447 CB 1.435 39 residues pruned to eliminate duplicates Z: 64 69.542 2.274 1.025 0.739 1.000 0.635 CB 1.535 64 residues pruned to eliminate duplicates Z: 37 44.753 2.272 1.082 0.696 0.944 0.528 CB 1.396 37 residues pruned to eliminate duplicates Z: 63 73.332 2.302 1.118 0.752 0.968 0.661 CB 1.577 63 residues pruned to eliminate duplicates Z: 64 65.259 2.262 1.062 0.719 0.952 0.476 CB 1.517 64 residues pruned to eliminate duplicates Z: 76 74.163 2.221 1.118 0.736 0.987 0.587 CB 1.493 76 residues pruned to eliminate duplicates Z: 65 68.280 2.235 1.102 0.742 0.984 0.547 CB 1.486 65 residues pruned to eliminate duplicates Z: 65 67.467 2.266 1.130 0.719 0.969 0.531 CB 1.480 65 residues pruned to eliminate duplicates Z: 64 70.988 2.288 1.070 0.752 0.984 0.603 CB 1.532 64 residues pruned to eliminate duplicates Z: 107 81.865 2.281 0.890 0.733 0.962 0.651 CB 1.554 107 residues pruned to eliminate duplicates Z: 24 38.612 2.106 1.104 0.912 1.000 0.609 CB 1.287 24 residues pruned to eliminate duplicates Z: 64 67.847 2.277 1.111 0.728 0.952 0.524 CB 1.520 64 residues pruned to eliminate duplicates Z: 66 63.165 2.239 1.017 0.726 0.938 0.600 CB 1.509 66 residues pruned to eliminate duplicates Z: 64 73.515 2.299 1.128 0.744 0.968 0.603 CB 1.572 64 residues pruned to eliminate duplicates Z: 69 63.911 2.235 1.091 0.690 0.941 0.515 CB 1.481 69 residues pruned to eliminate duplicates Z: 63 76.101 2.310 1.159 0.773 0.984 0.548 CB 1.547 63 residues pruned to eliminate duplicates Z: 65 67.757 2.276 1.010 0.728 0.984 0.578 CB 1.531 65 residues pruned to eliminate duplicates Z: 64 75.343 2.293 1.123 0.755 1.000 0.603 CB 1.553 64 residues pruned to eliminate duplicates Z: 64 66.475 2.275 0.959 0.752 0.984 0.667 CB 1.525 64 residues pruned to eliminate duplicates Z: 11 11.590 1.927 0.687 0.466 0.900 0.200 CA 1.297 11 residues pruned to eliminate duplicates Z: 64 69.380 2.285 0.993 0.745 0.984 0.667 CB 1.566 64 residues pruned to eliminate duplicates Z: 106 87.540 2.294 0.928 0.749 0.962 0.686 CB 1.608 108 residues pruned to eliminate duplicates Z: 20 29.856 2.260 0.341 0.922 0.947 0.684 CB 1.677 20 residues pruned to eliminate duplicates Z: 80 66.449 2.249 0.859 0.729 0.937 0.684 CB 1.553 80 residues pruned to eliminate duplicates Z: 43 49.073 2.280 0.732 0.765 0.905 0.690 CB 1.676 43 residues pruned to eliminate duplicates Z: 42 48.144 2.296 0.701 0.764 0.951 0.659 CB 1.601 42 residues pruned to eliminate duplicates Z: 43 51.343 2.276 0.783 0.750 0.952 0.714 CB 1.640 43 residues pruned to eliminate duplicates Z: 44 50.847 2.255 0.800 0.736 0.930 0.674 CB 1.662 44 residues pruned to eliminate duplicates Z: 32 39.775 2.295 0.812 0.780 0.871 0.484 CB 1.540 32 residues pruned to eliminate duplicates Z: 43 55.830 2.264 0.827 0.791 0.976 0.762 CB 1.653 43 residues pruned to eliminate duplicates Z: 20 49.897 2.364 0.993 0.959 1.000 0.842 CB 1.665 20 residues pruned to eliminate duplicates Z: 30 46.155 2.352 1.021 0.816 0.862 0.517 CB 1.590 30 residues pruned to eliminate duplicates Z: 106 87.967 2.290 1.021 0.743 0.943 0.638 CB 1.583 106 residues pruned to eliminate duplicates Z: 20 53.239 2.364 1.237 0.954 1.000 0.526 CB 1.588 20 residues pruned to eliminate duplicates Z: 45 43.268 2.225 0.765 0.722 0.864 0.523 CB 1.573 45 residues pruned to eliminate duplicates Z: 104 79.328 2.258 1.000 0.704 0.942 0.573 CB 1.526 104 residues pruned to eliminate duplicates Z: 104 80.482 2.267 0.974 0.726 0.942 0.583 CB 1.535 104 residues pruned to eliminate duplicates Z: 80 65.900 2.261 0.998 0.707 0.899 0.494 CB 1.514 80 residues pruned to eliminate duplicates Z: 23 43.768 2.271 1.078 0.870 0.909 0.364 CB 1.587 23 residues pruned to eliminate duplicates Z: 43 54.732 2.271 0.939 0.778 0.952 0.667 CB 1.575 43 residues pruned to eliminate duplicates Z: 43 50.197 2.247 0.942 0.729 0.929 0.643 CB 1.555 43 residues pruned to eliminate duplicates Z: 30 51.752 2.352 1.043 0.855 0.966 0.448 CB 1.529 30 residues pruned to eliminate duplicates Z: 106 85.801 2.267 0.975 0.743 0.962 0.600 CB 1.565 106 residues pruned to eliminate duplicates Z: 91 80.095 2.271 1.017 0.737 0.956 0.489 CB 1.560 91 residues pruned to eliminate duplicates Z: 43 57.657 2.285 0.989 0.774 0.952 0.667 CB 1.613 43 residues pruned to eliminate duplicates Z: 8 22.968 2.394 0.668 0.609 1.000 0.857 CB 1.960 8 residues pruned to eliminate duplicates Z: 107 87.098 2.254 1.009 0.732 0.972 0.519 CB 1.561 107 residues pruned to eliminate duplicates Z: 30 48.765 2.317 1.119 0.820 0.931 0.483 CB 1.501 30 residues pruned to eliminate duplicates Z: 43 48.559 2.210 0.946 0.738 0.929 0.429 CB 1.516 43 residues pruned to eliminate duplicates Z: 43 52.911 2.272 0.942 0.777 0.929 0.476 CB 1.561 43 residues pruned to eliminate duplicates Z: 9 11.324 2.259 0.477 0.604 0.750 0.500 CA 1.449 9 residues pruned to eliminate duplicates Z: 16 26.540 2.023 0.740 0.658 1.000 0.733 N 1.680 16 residues pruned to eliminate duplicates Z: 18 24.767 1.924 0.851 0.641 0.941 0.647 CB 1.570 18 residues pruned to eliminate duplicates Z: 43 51.489 2.245 0.974 0.741 0.952 0.452 CB 1.517 43 residues pruned to eliminate duplicates Z: 15 29.620 2.083 0.842 0.711 1.000 0.643 CB 1.703 15 residues pruned to eliminate duplicates Z: 14 26.749 1.833 0.951 0.894 1.000 0.615 CB 1.489 14 residues pruned to eliminate duplicates Z: 16 27.600 1.988 0.870 0.668 1.000 0.533 CB 1.641 16 residues pruned to eliminate duplicates Z: 45 52.298 2.213 0.937 0.741 0.955 0.591 CB 1.553 45 residues pruned to eliminate duplicates Z: 16 23.699 2.057 0.713 0.663 0.933 0.733 N 1.600 16 residues pruned to eliminate duplicates Z: 16 23.713 2.017 0.747 0.666 0.933 0.667 CB 1.597 16 residues pruned to eliminate duplicates Z: 14 28.955 2.115 0.840 0.761 1.000 0.462 CB 1.636 14 residues pruned to eliminate duplicates Z: 16 25.061 1.995 0.795 0.641 1.000 0.600 CB 1.584 16 residues pruned to eliminate duplicates Z: 17 22.610 1.959 0.779 0.620 1.000 0.625 CB 1.448 17 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 31 B: 119 CC for partial structure against native data = 47.37 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.529, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.742, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.759, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.777, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.782, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.783, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.785, Connect. = 0.810 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.48 - 3.03 - 2.74 - 2.54 - 2.39 - 2.26 - 2.16 - 2.08 - 2.01 0.748 0.800 0.784 0.733 0.749 0.744 0.733 0.695 0.621 0.577 0.875 0.914 0.928 0.870 0.879 0.872 0.859 0.826 0.750 0.691 N 1551 1545 1533 1570 1527 1529 1648 1570 1454 1482 Estimated mean FOM = 0.719 Pseudo-free CC = 73.52 % Best trace (cycle 4 with CC 47.37%) was saved as ./2o3l-2.0-parrot-mrncs/2o3l-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.6 - FFTs and peak-searches 6.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 275.0 - Tripeptide search 2670.2 - Chain tracing 0.0 - NCS analysis 4.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:08:01 Total time: 2958.33 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 49.53 Used memory is bytes: 2757208