null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:04:52 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: ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.ins Phases from ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.phi Native data from ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.hkl Listing output to ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.lst Phases output to ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2ifx-2.0-parrot-mrncs/2ifx-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 43 Allowed origin shift code: 7 17356 Reflections read from file ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.phi 17356 Reflections read from file ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.hkl 17356 Unique data, highest resolution = 2.001 Angstroms Anisotropic scaling: intensities multiplied by -0.000532h^2 -0.000532k^2 +0.000185l^2 +0.000000kl +0.000000hl +0.000000hk 64 Reflections with d > 2.201 and 0 in range 2.201 > d > 2.001 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 48 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.593 ** -f missing ?? ** = 0.298, Contrast = 0.434, Connect. = 0.758 for dens.mod. cycle 1 = 0.298, Contrast = 0.536, Connect. = 0.786 for dens.mod. cycle 2 = 0.298, Contrast = 0.669, Connect. = 0.814 for dens.mod. cycle 3 = 0.298, Contrast = 0.698, Connect. = 0.822 for dens.mod. cycle 4 = 0.298, Contrast = 0.713, Connect. = 0.826 for dens.mod. cycle 5 = 0.298, Contrast = 0.721, Connect. = 0.829 for dens.mod. cycle 6 = 0.298, Contrast = 0.726, Connect. = 0.831 for dens.mod. cycle 7 = 0.298, Contrast = 0.729, Connect. = 0.832 for dens.mod. cycle 8 = 0.298, Contrast = 0.730, Connect. = 0.833 for dens.mod. cycle 9 = 0.298, Contrast = 0.732, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 906 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 45.044 2.169 1.176 0.625 0.917 0.722 CB 1.543 B: 21 42.988 2.204 1.116 0.862 1.000 0.750 CA 1.514 21 residues pruned to eliminate duplicates C: 19 52.292 2.395 1.476 0.872 0.944 0.722 CB 1.604 19 residues pruned to eliminate duplicates D: 20 50.947 2.287 1.293 0.948 1.000 0.684 CB 1.539 20 residues pruned to eliminate duplicates E: 39 39.492 2.139 0.965 0.661 0.895 0.816 CB 1.468 F: 9 13.624 1.909 0.866 0.683 0.875 0.750 CB 1.306 G: 20 50.192 2.302 1.410 0.880 0.947 0.474 CB 1.588 20 residues pruned to eliminate duplicates H: 15 29.998 2.078 0.858 0.942 1.000 0.786 CB 1.440 I: 14 18.794 1.957 0.468 0.932 1.000 0.846 CA 1.267 J: 12 10.403 1.906 0.717 0.366 1.000 0.545 CB 1.107 12 residues pruned to eliminate duplicates K: 31 42.969 2.160 1.094 0.666 0.967 0.567 CB 1.539 39 residues pruned to eliminate duplicates L: 15 22.862 1.933 0.816 0.896 0.857 0.500 CB 1.455 13 residues pruned to eliminate duplicates M: 15 28.364 2.074 0.983 0.944 0.929 0.643 CB 1.375 15 residues pruned to eliminate duplicates N: 16 36.869 2.097 1.024 0.947 1.000 0.867 CB 1.550 15 residues pruned to eliminate duplicates O: 14 10.784 1.771 0.742 0.427 0.769 0.538 CB 1.360 9 residues pruned to eliminate duplicates P: 28 23.687 1.923 0.868 0.600 0.963 0.667 CB 1.198 16 residues pruned to eliminate duplicates Q: 48 46.235 2.169 0.929 0.632 0.915 0.830 CB 1.556 35 residues pruned to eliminate duplicates R: 19 35.704 2.220 0.887 0.911 0.944 0.833 CA 1.508 19 residues pruned to eliminate duplicates S: 31 45.698 2.173 1.120 0.716 0.967 0.833 CB 1.541 31 residues pruned to eliminate duplicates T: 45 37.557 2.120 0.733 0.641 0.932 0.773 CB 1.449 43 residues pruned to eliminate duplicates U: 7 7.053 1.988 -0.024 0.554 1.000 0.667 CA 1.408 7 residues pruned to eliminate duplicates V: 20 41.639 2.265 1.173 0.935 0.947 0.789 CA 1.428 20 residues pruned to eliminate duplicates W: 20 42.171 2.311 1.316 0.862 0.895 0.579 CB 1.483 20 residues pruned to eliminate duplicates X: 10 28.102 2.236 0.932 0.931 1.000 1.000 CA 1.515 10 residues pruned to eliminate duplicates Y: 20 54.693 2.298 1.370 0.957 1.000 0.684 CA 1.582 20 residues pruned to eliminate duplicates Z: 19 41.050 2.240 0.923 0.914 1.000 0.778 CA 1.588 19 residues pruned to eliminate duplicates Z: 16 36.331 2.161 0.908 0.929 1.000 0.867 CB 1.592 16 residues pruned to eliminate duplicates Z: 19 43.914 2.240 1.202 0.889 1.000 0.833 CA 1.511 19 residues pruned to eliminate duplicates Z: 19 44.758 2.225 1.159 0.920 1.000 0.667 CA 1.546 19 residues pruned to eliminate duplicates Z: 41 43.671 2.175 1.129 0.647 0.900 0.775 CB 1.444 42 residues pruned to eliminate duplicates Z: 19 38.112 2.228 1.052 0.910 0.944 0.889 CA 1.476 19 residues pruned to eliminate duplicates Z: 15 19.557 1.930 0.515 0.904 0.857 0.571 CA 1.485 16 residues pruned to eliminate duplicates Z: 16 35.199 2.123 0.838 0.937 1.000 0.933 CA 1.620 16 residues pruned to eliminate duplicates Z: 14 31.190 2.137 0.866 0.930 1.000 0.923 CA 1.516 14 residues pruned to eliminate duplicates Z: 19 47.137 2.365 1.167 0.889 0.944 0.556 CB 1.653 19 residues pruned to eliminate duplicates Z: 21 46.100 2.227 1.183 0.854 1.000 0.300 CB 1.566 21 residues pruned to eliminate duplicates Z: 15 18.783 1.891 0.360 0.913 1.000 0.857 CB 1.382 15 residues pruned to eliminate duplicates Z: 31 45.960 2.190 1.211 0.704 0.933 0.600 CB 1.542 31 residues pruned to eliminate duplicates Z: 13 7.102 1.791 0.402 0.350 0.750 0.500 CB 1.281 Z: 9 16.904 1.993 0.677 0.911 1.000 0.750 CB 1.267 Z: 49 29.129 1.946 0.675 0.571 0.917 0.625 CB 1.313 27 residues pruned to eliminate duplicates Z: 42 33.273 2.081 0.889 0.565 0.878 0.561 CB 1.414 42 residues pruned to eliminate duplicates Z: 19 37.697 2.216 0.911 0.911 1.000 0.722 CA 1.486 19 residues pruned to eliminate duplicates Z: 38 39.206 2.131 0.862 0.677 0.919 0.811 CB 1.502 38 residues pruned to eliminate duplicates Z: 19 37.244 2.224 0.981 0.883 0.944 0.833 CA 1.526 19 residues pruned to eliminate duplicates Z: 38 41.661 2.159 1.012 0.656 0.919 0.730 CB 1.484 38 residues pruned to eliminate duplicates Z: 15 29.736 2.111 0.784 0.915 1.000 0.929 CA 1.492 15 residues pruned to eliminate duplicates Z: 19 39.237 2.338 0.891 0.892 0.944 0.889 CA 1.592 19 residues pruned to eliminate duplicates Z: 21 37.676 2.209 0.977 0.859 0.950 0.800 CA 1.494 21 residues pruned to eliminate duplicates Z: 20 36.032 2.332 0.757 0.895 0.947 0.947 CA 1.526 20 residues pruned to eliminate duplicates Z: 21 44.670 2.250 1.274 0.868 0.950 0.700 CA 1.502 21 residues pruned to eliminate duplicates Z: 11 4.072 1.502 0.050 0.426 0.800 0.400 O 1.102 11 residues pruned to eliminate duplicates Z: 19 40.309 2.215 1.097 0.918 0.944 0.722 CA 1.527 19 residues pruned to eliminate duplicates Z: 15 24.216 1.898 0.893 0.911 0.929 0.643 CB 1.375 15 residues pruned to eliminate duplicates Z: 46 41.142 2.122 1.111 0.616 0.867 0.689 CB 1.416 41 residues pruned to eliminate duplicates Z: 49 30.979 1.948 0.740 0.585 0.938 0.750 CB 1.297 49 residues pruned to eliminate duplicates Z: 36 43.713 2.221 0.930 0.626 0.943 0.743 CB 1.624 41 residues pruned to eliminate duplicates Z: 15 31.898 2.193 0.894 0.887 1.000 0.786 CB 1.480 15 residues pruned to eliminate duplicates Z: 38 34.963 2.157 0.690 0.658 0.892 0.784 CB 1.527 38 residues pruned to eliminate duplicates Z: 48 35.474 1.988 0.778 0.610 0.979 0.851 CB 1.348 49 residues pruned to eliminate duplicates Z: 16 23.556 2.020 0.552 0.875 1.000 0.933 CA 1.410 16 residues pruned to eliminate duplicates Z: 41 48.484 2.221 1.078 0.670 0.950 0.750 CB 1.495 42 residues pruned to eliminate duplicates Z: 15 21.649 1.889 0.529 0.904 1.000 0.786 CB 1.428 15 residues pruned to eliminate duplicates Z: 12 15.082 1.869 0.687 0.530 0.909 0.818 CB 1.541 12 residues pruned to eliminate duplicates Z: 10 15.986 1.936 0.577 0.908 1.000 0.889 CB 1.239 10 residues pruned to eliminate duplicates Z: 50 45.558 2.125 0.956 0.595 0.939 0.571 CB 1.523 50 residues pruned to eliminate duplicates Z: 14 13.654 1.965 0.627 0.372 0.923 0.615 CB 1.471 14 residues pruned to eliminate duplicates Z: 35 47.058 2.232 1.030 0.664 0.941 0.824 CB 1.626 35 residues pruned to eliminate duplicates Z: 56 33.945 2.055 0.670 0.541 0.927 0.636 CB 1.381 48 residues pruned to eliminate duplicates Z: 50 41.962 2.086 0.922 0.565 0.939 0.612 CB 1.495 50 residues pruned to eliminate duplicates Z: 11 13.084 1.777 0.646 0.659 0.900 0.800 N 1.356 11 residues pruned to eliminate duplicates Z: 41 42.439 2.169 1.093 0.631 0.900 0.725 CB 1.452 41 residues pruned to eliminate duplicates Z: 8 9.546 1.824 1.071 0.382 1.000 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 19 45.937 2.196 1.305 0.937 1.000 0.500 CA 1.488 19 residues pruned to eliminate duplicates Z: 7 6.679 1.751 0.586 0.516 1.000 0.833 CB 0.966 Z: 19 39.694 2.189 1.130 0.914 0.944 0.444 CB 1.503 19 residues pruned to eliminate duplicates Z: 20 41.991 2.296 0.924 0.920 1.000 0.895 CA 1.535 20 residues pruned to eliminate duplicates Z: 15 22.055 1.970 0.628 0.901 0.929 0.500 CB 1.413 15 residues pruned to eliminate duplicates Z: 9 18.109 1.993 0.790 0.917 1.000 0.875 CB 1.266 9 residues pruned to eliminate duplicates Z: 16 33.357 2.023 0.976 0.931 1.000 0.933 CA 1.505 16 residues pruned to eliminate duplicates Z: 11 16.329 1.760 0.696 0.680 1.000 0.900 N 1.466 11 residues pruned to eliminate duplicates Z: 36 40.455 2.178 1.061 0.595 0.857 0.629 CB 1.623 36 residues pruned to eliminate duplicates Z: 10 8.464 1.893 -0.158 0.906 1.000 0.889 CB 1.259 10 residues pruned to eliminate duplicates Z: 19 33.390 2.183 0.780 0.903 1.000 0.833 CA 1.444 19 residues pruned to eliminate duplicates Z: 16 27.396 2.114 0.503 0.942 1.000 0.933 CA 1.544 16 residues pruned to eliminate duplicates Z: 19 44.336 2.186 1.280 0.905 1.000 0.444 CA 1.492 19 residues pruned to eliminate duplicates Z: 55 42.559 2.077 0.855 0.582 0.926 0.778 CB 1.502 48 residues pruned to eliminate duplicates Z: 10 18.869 1.939 0.856 0.927 1.000 0.889 CA 1.225 10 residues pruned to eliminate duplicates Z: 49 29.428 1.953 0.487 0.614 0.958 0.771 CB 1.371 49 residues pruned to eliminate duplicates Z: 10 16.130 1.973 0.494 0.873 1.000 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 18 44.331 2.338 0.930 0.926 1.000 0.882 CA 1.670 18 residues pruned to eliminate duplicates Z: 14 14.738 1.972 0.556 0.388 1.000 0.615 CB 1.501 14 residues pruned to eliminate duplicates Z: 9 15.910 1.979 0.505 0.899 1.000 0.625 CB 1.350 9 residues pruned to eliminate duplicates Z: 10 16.036 1.906 0.650 0.644 1.000 1.000 CB 1.485 10 residues pruned to eliminate duplicates Z: 49 32.690 1.969 0.619 0.611 0.979 0.854 CB 1.361 49 residues pruned to eliminate duplicates Z: 19 34.235 2.215 0.728 0.893 1.000 0.667 CA 1.513 19 residues pruned to eliminate duplicates Z: 7 10.200 2.007 0.142 0.890 1.000 0.833 CA 1.308 7 residues pruned to eliminate duplicates Z: 10 12.753 1.926 0.236 0.912 1.000 0.889 CB 1.265 10 residues pruned to eliminate duplicates Z: 6 11.127 2.068 0.315 0.808 1.000 0.800 CA 1.399 6 residues pruned to eliminate duplicates Z: 16 16.278 1.884 0.177 0.921 1.000 0.867 CA 1.335 16 residues pruned to eliminate duplicates Z: 45 35.934 2.061 0.691 0.634 0.932 0.682 CB 1.471 45 residues pruned to eliminate duplicates Z: 26 19.609 1.843 0.699 0.589 0.960 0.880 CB 1.198 26 residues pruned to eliminate duplicates Z: 9 8.114 1.642 0.663 0.477 0.750 0.750 N 1.434 9 residues pruned to eliminate duplicates Z: 14 25.105 2.034 0.780 0.910 0.923 0.615 CB 1.477 14 residues pruned to eliminate duplicates Z: 9 11.312 1.984 0.159 0.921 1.000 0.875 CB 1.225 9 residues pruned to eliminate duplicates Z: 10 13.025 1.816 0.414 0.623 1.000 0.556 CA 1.505 10 residues pruned to eliminate duplicates Z: 42 42.643 2.172 0.975 0.630 0.902 0.805 CB 1.522 42 residues pruned to eliminate duplicates Z: 14 12.613 1.805 0.960 0.453 0.923 0.769 CB 1.124 14 residues pruned to eliminate duplicates Z: 17 37.950 2.170 1.193 0.906 0.938 0.562 CA 1.512 17 residues pruned to eliminate duplicates Z: 6 5.033 1.586 0.682 0.449 1.000 0.400 CA 0.889 6 residues pruned to eliminate duplicates Z: 9 12.908 1.973 0.285 0.894 1.000 0.875 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 5.892 2.071 0.277 0.460 0.600 0.600 CB 1.730 6 residues pruned to eliminate duplicates Z: 70 40.329 2.004 0.719 0.583 0.942 0.667 CB 1.381 103 residues pruned to eliminate duplicates Z: 12 9.754 1.927 0.437 0.442 0.909 0.636 CB 1.240 13 residues pruned to eliminate duplicates Z: 14 3.665 1.626 0.279 0.246 0.769 0.462 CB 0.852 14 residues pruned to eliminate duplicates 6 1.893 1.309 0.661 0.280 0.600 0.400 CB 0.832 ? Z: 19 45.781 2.230 1.204 0.937 1.000 0.667 CA 1.527 19 residues pruned to eliminate duplicates Z: 6 8.616 2.068 0.233 0.685 0.800 0.800 CB 1.593 Z: 12 17.934 1.924 0.668 0.630 1.000 0.727 CA 1.491 12 residues pruned to eliminate duplicates Z: 10 8.510 1.886 0.221 0.434 0.889 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 29 29.921 2.147 0.723 0.612 0.929 0.786 CB 1.482 29 residues pruned to eliminate duplicates Z: 35 37.989 2.012 0.819 0.769 1.000 0.824 CB 1.402 25 residues pruned to eliminate duplicates Z: 16 5.534 1.765 0.238 0.329 0.733 0.533 CB 1.076 12 residues pruned to eliminate duplicates Z: 11 5.311 1.702 0.327 0.548 0.900 0.700 CB 0.788 Z: 10 14.528 1.747 1.049 0.832 0.889 0.444 CB 1.143 10 residues pruned to eliminate duplicates Z: 15 17.095 1.924 0.151 0.885 1.000 0.857 CB 1.489 15 residues pruned to eliminate duplicates Z: 14 15.706 2.027 0.741 0.434 0.846 0.692 CA 1.561 14 residues pruned to eliminate duplicates Z: 11 11.706 1.904 0.781 0.389 0.900 0.500 CB 1.365 11 residues pruned to eliminate duplicates Z: 29 43.334 2.230 1.063 0.733 0.929 0.857 CB 1.554 29 residues pruned to eliminate duplicates Z: 14 27.356 2.012 0.815 0.948 1.000 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 25 21.510 1.907 0.830 0.582 1.000 0.708 CB 1.163 25 residues pruned to eliminate duplicates Z: 11 6.405 1.927 0.175 0.472 0.800 0.600 CB 1.150 16 residues pruned to eliminate duplicates Z: 11 15.610 1.878 0.525 0.902 1.000 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 11 18.116 1.914 0.976 0.620 0.900 0.800 CB 1.504 Z: 11 16.187 1.828 0.595 0.903 1.000 1.000 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 24.300 1.867 1.216 0.833 1.000 1.000 CB 1.469 11 residues pruned to eliminate duplicates Z: 38 35.661 1.978 0.816 0.664 1.000 0.784 CB 1.403 38 residues pruned to eliminate duplicates Z: 8 10.844 1.938 0.376 0.596 1.000 0.714 CB 1.403 6 residues pruned to eliminate duplicates Z: 10 16.296 1.915 0.592 0.836 1.000 0.556 CB 1.333 10 residues pruned to eliminate duplicates Z: 12 5.931 1.618 0.335 0.433 0.818 0.636 CB 1.085 10 residues pruned to eliminate duplicates Z: 31 18.915 1.932 0.312 0.548 0.933 0.833 CB 1.393 31 residues pruned to eliminate duplicates Z: 52 29.791 1.899 0.771 0.547 0.941 0.725 CB 1.259 52 residues pruned to eliminate duplicates Z: 20 42.226 2.271 1.015 0.883 1.000 0.737 CA 1.531 20 residues pruned to eliminate duplicates Z: 11 13.388 1.903 0.205 0.903 1.000 1.000 CA 1.316 11 residues pruned to eliminate duplicates Z: 6 4.437 1.858 -0.152 0.595 0.800 0.600 CB 1.439 Z: 6 5.379 1.695 0.612 0.448 0.800 0.400 O 1.161 Z: 42 37.407 2.144 0.815 0.624 0.902 0.756 CB 1.479 42 residues pruned to eliminate duplicates Z: 10 14.284 1.931 0.389 0.904 1.000 0.889 CB 1.265 10 residues pruned to eliminate duplicates Z: 8 18.529 1.940 0.797 0.746 1.000 0.714 CB 1.612 13 residues pruned to eliminate duplicates Z: 9 5.690 1.656 0.385 0.412 0.750 0.625 CA 1.282 13 residues pruned to eliminate duplicates Z: 16 27.781 1.957 1.025 0.857 1.000 0.733 CA 1.334 16 residues pruned to eliminate duplicates Z: 19 22.544 2.048 0.740 0.664 0.944 0.611 CB 1.357 6 residues pruned to eliminate duplicates Z: 28 25.064 1.939 0.750 0.628 0.889 0.741 CB 1.417 28 residues pruned to eliminate duplicates Z: 9 13.795 1.915 0.735 0.835 1.000 0.375 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 9.368 1.971 0.151 0.877 0.875 0.875 CB 1.212 9 residues pruned to eliminate duplicates Z: 49 51.557 2.151 1.002 0.639 0.979 0.771 CB 1.550 55 residues pruned to eliminate duplicates Z: 17 13.039 1.996 0.590 0.391 0.875 0.688 CB 1.318 17 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 69 B: 35 C: 9 D: 23 E: 48 CC for partial structure against native data = 41.36 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.298, Contrast = 0.495, Connect. = 0.773 for dens.mod. cycle 1 = 0.298, Contrast = 0.559, Connect. = 0.794 for dens.mod. cycle 2 = 0.297, Contrast = 0.685, Connect. = 0.825 for dens.mod. cycle 3 = 0.297, Contrast = 0.701, Connect. = 0.828 for dens.mod. cycle 4 = 0.297, Contrast = 0.714, Connect. = 0.830 for dens.mod. cycle 5 = 0.297, Contrast = 0.719, Connect. = 0.831 for dens.mod. cycle 6 = 0.297, Contrast = 0.724, Connect. = 0.833 for dens.mod. cycle 7 = 0.297, Contrast = 0.726, Connect. = 0.833 for dens.mod. cycle 8 = 0.297, Contrast = 0.728, Connect. = 0.834 for dens.mod. cycle 9 = 0.297, Contrast = 0.729, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 966 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 49.870 2.432 1.118 0.907 0.944 0.667 CA 1.718 B: 44 38.481 2.157 0.746 0.559 0.907 0.581 CB 1.622 19 residues pruned to eliminate duplicates C: 19 41.903 2.445 0.834 0.879 0.944 0.722 CA 1.692 19 residues pruned to eliminate duplicates D: 19 47.473 2.436 0.956 0.906 0.944 0.500 CA 1.768 19 residues pruned to eliminate duplicates E: 41 47.296 2.294 0.773 0.658 0.950 0.700 CB 1.671 44 residues pruned to eliminate duplicates F: 20 39.595 2.323 0.726 0.838 1.000 0.842 CA 1.694 20 residues pruned to eliminate duplicates G: 18 39.111 2.269 0.705 0.937 1.000 0.765 CA 1.706 H: 19 48.098 2.441 0.966 0.918 1.000 0.833 CA 1.666 19 residues pruned to eliminate duplicates I: 43 41.838 2.152 0.740 0.643 0.976 0.690 CB 1.545 18 residues pruned to eliminate duplicates J: 31 45.176 2.216 0.903 0.698 0.967 0.567 CB 1.689 31 residues pruned to eliminate duplicates K: 15 27.325 2.128 0.787 0.947 0.929 0.643 CB 1.430 L: 55 40.092 2.136 0.759 0.562 0.889 0.667 CB 1.537 43 residues pruned to eliminate duplicates M: 19 41.633 2.198 0.950 0.930 1.000 0.444 CA 1.601 19 residues pruned to eliminate duplicates N: 44 41.001 2.177 0.779 0.590 0.907 0.581 CB 1.633 44 residues pruned to eliminate duplicates O: 31 43.108 2.196 0.828 0.722 0.967 0.800 CB 1.660 31 residues pruned to eliminate duplicates P: 19 36.237 2.230 0.769 0.927 1.000 0.778 CA 1.517 19 residues pruned to eliminate duplicates Q: 47 35.992 2.077 0.628 0.607 0.978 0.522 CB 1.450 R: 19 55.912 2.441 1.235 0.900 1.000 0.722 CA 1.726 19 residues pruned to eliminate duplicates S: 15 34.543 2.217 0.711 0.904 1.000 0.929 CA 1.734 15 residues pruned to eliminate duplicates T: 15 32.414 2.133 0.771 0.932 1.000 0.786 CA 1.602 15 residues pruned to eliminate duplicates U: 13 29.633 2.201 0.782 0.877 0.917 0.917 CA 1.728 13 residues pruned to eliminate duplicates V: 15 22.120 2.027 0.498 0.922 0.929 0.643 CA 1.474 15 residues pruned to eliminate duplicates W: 15 31.634 2.142 1.034 0.925 0.929 0.714 CB 1.467 15 residues pruned to eliminate duplicates X: 20 46.853 2.365 1.103 0.859 0.947 0.474 CA 1.680 20 residues pruned to eliminate duplicates Y: 20 29.948 2.350 0.535 0.882 0.895 0.895 CA 1.540 20 residues pruned to eliminate duplicates Z: 31 43.592 2.200 0.873 0.687 0.967 0.733 CB 1.683 31 residues pruned to eliminate duplicates Z: 37 37.456 2.210 0.744 0.629 0.889 0.667 CB 1.615 37 residues pruned to eliminate duplicates Z: 19 28.741 2.171 0.499 0.873 1.000 0.722 CA 1.516 19 residues pruned to eliminate duplicates Z: 22 13.210 1.750 0.763 0.385 0.857 0.524 CB 1.232 22 residues pruned to eliminate duplicates Z: 13 18.439 2.126 0.216 0.923 0.917 0.667 CA 1.579 13 residues pruned to eliminate duplicates Z: 19 34.514 2.415 0.641 0.872 0.889 0.833 CA 1.683 19 residues pruned to eliminate duplicates Z: 20 13.729 1.822 0.767 0.408 0.895 0.737 CB 1.204 19 residues pruned to eliminate duplicates Z: 17 30.587 2.042 0.720 0.913 0.938 0.812 CB 1.644 17 residues pruned to eliminate duplicates Z: 18 26.822 2.004 0.533 0.891 1.000 0.647 CA 1.523 15 residues pruned to eliminate duplicates Z: 36 41.847 2.205 0.815 0.610 0.971 0.571 CB 1.640 36 residues pruned to eliminate duplicates Z: 9 18.738 2.051 0.436 0.914 1.000 1.000 CB 1.591 Z: 19 40.340 2.194 1.022 0.916 0.944 0.333 CA 1.603 19 residues pruned to eliminate duplicates Z: 9 9.010 1.797 0.501 0.575 1.000 0.375 CB 1.098 Z: 19 39.952 2.196 0.873 0.931 1.000 0.667 CA 1.600 19 residues pruned to eliminate duplicates Z: 15 16.736 2.014 0.296 0.897 0.857 0.643 CA 1.432 15 residues pruned to eliminate duplicates Z: 10 19.810 1.920 0.775 0.907 1.000 1.000 CA 1.377 9 residues pruned to eliminate duplicates Z: 33 38.350 2.131 0.853 0.687 0.875 0.656 CB 1.652 33 residues pruned to eliminate duplicates Z: 14 22.499 2.054 0.443 0.909 0.923 0.615 CB 1.620 14 residues pruned to eliminate duplicates Z: 49 34.316 2.040 0.638 0.587 0.938 0.583 CB 1.455 49 residues pruned to eliminate duplicates Z: 19 45.807 2.214 1.055 0.932 1.000 0.333 CA 1.657 19 residues pruned to eliminate duplicates Z: 11 18.292 1.923 0.582 0.935 1.000 0.900 CA 1.325 10 residues pruned to eliminate duplicates Z: 20 40.359 2.330 0.819 0.859 0.947 0.632 CA 1.697 20 residues pruned to eliminate duplicates Z: 44 39.002 2.164 0.690 0.600 0.884 0.651 CB 1.672 44 residues pruned to eliminate duplicates Z: 15 34.810 2.043 0.988 0.935 1.000 0.857 CB 1.596 15 residues pruned to eliminate duplicates Z: 16 20.975 1.980 0.502 0.908 0.867 0.600 CA 1.491 16 residues pruned to eliminate duplicates Z: 15 36.581 2.123 0.981 0.939 1.000 0.500 CB 1.615 15 residues pruned to eliminate duplicates Z: 46 33.036 2.094 0.407 0.621 1.000 0.778 CB 1.491 47 residues pruned to eliminate duplicates Z: 14 19.047 2.061 0.394 0.890 0.846 0.538 CB 1.564 14 residues pruned to eliminate duplicates Z: 15 28.935 2.172 0.699 0.946 0.929 0.857 CB 1.561 15 residues pruned to eliminate duplicates Z: 19 32.884 2.225 0.608 0.891 1.000 0.889 CA 1.557 19 residues pruned to eliminate duplicates Z: 18 28.490 2.030 0.733 0.898 1.000 0.882 CB 1.406 18 residues pruned to eliminate duplicates Z: 11 14.940 1.848 0.722 0.621 0.900 0.900 CB 1.472 4 residues pruned to eliminate duplicates Z: 43 38.794 2.154 0.692 0.612 0.952 0.571 CB 1.550 43 residues pruned to eliminate duplicates Z: 9 18.582 2.026 0.913 0.669 1.000 0.875 CA 1.450 10 residues pruned to eliminate duplicates Z: 18 41.605 2.261 0.815 0.939 1.000 0.765 CA 1.708 18 residues pruned to eliminate duplicates Z: 44 42.902 2.186 0.694 0.667 0.930 0.767 CB 1.627 44 residues pruned to eliminate duplicates Z: 42 40.329 2.268 0.649 0.650 0.902 0.732 CB 1.623 42 residues pruned to eliminate duplicates Z: 8 21.161 2.082 1.083 0.608 1.000 0.857 CB 1.664 8 residues pruned to eliminate duplicates Z: 8 12.208 2.215 0.207 0.433 1.000 0.571 CB 1.851 8 residues pruned to eliminate duplicates Z: 19 34.027 2.218 0.760 0.898 0.944 0.833 CA 1.555 19 residues pruned to eliminate duplicates Z: 10 5.377 1.912 0.354 0.289 0.778 0.444 CB 1.127 10 residues pruned to eliminate duplicates Z: 16 17.906 1.870 0.576 0.875 0.933 0.400 CB 1.222 16 residues pruned to eliminate duplicates Z: 9 16.827 2.157 0.400 0.565 1.000 0.875 CB 1.849 8 residues pruned to eliminate duplicates Z: 6 3.075 1.657 0.375 0.274 0.600 0.400 N 1.299 Z: 18 12.209 1.959 0.449 0.382 0.882 0.588 CB 1.340 11 residues pruned to eliminate duplicates Z: 76 42.175 2.086 0.518 0.589 0.960 0.667 CB 1.471 105 residues pruned to eliminate duplicates Z: 36 37.751 2.071 0.792 0.706 0.943 0.771 CB 1.512 27 residues pruned to eliminate duplicates Z: 20 35.965 2.311 0.670 0.853 1.000 0.842 CA 1.580 20 residues pruned to eliminate duplicates Z: 44 40.622 2.200 0.825 0.620 0.930 0.721 CB 1.480 44 residues pruned to eliminate duplicates Z: 33 36.708 2.155 0.769 0.681 0.875 0.625 CB 1.646 33 residues pruned to eliminate duplicates Z: 48 42.975 2.183 0.836 0.621 0.936 0.617 CB 1.490 48 residues pruned to eliminate duplicates Z: 73 38.595 2.090 0.661 0.506 0.903 0.639 CB 1.442 73 residues pruned to eliminate duplicates Z: 48 46.269 2.239 0.806 0.640 0.936 0.702 CB 1.564 48 residues pruned to eliminate duplicates Z: 19 43.665 2.354 1.086 0.821 0.889 0.611 CA 1.786 19 residues pruned to eliminate duplicates Z: 19 33.798 2.233 0.679 0.892 0.944 0.722 CA 1.616 19 residues pruned to eliminate duplicates Z: 11 15.556 1.858 0.383 0.896 1.000 0.700 CB 1.371 11 residues pruned to eliminate duplicates Z: 14 10.283 1.904 0.250 0.319 0.846 0.385 CA 1.729 14 residues pruned to eliminate duplicates Z: 20 36.818 2.154 0.875 0.926 1.000 0.684 CA 1.467 20 residues pruned to eliminate duplicates Z: 9 11.650 2.088 0.372 0.466 0.875 0.750 CB 1.700 9 residues pruned to eliminate duplicates Z: 48 45.964 2.213 0.825 0.625 0.915 0.702 CB 1.613 48 residues pruned to eliminate duplicates Z: 11 14.772 1.992 0.281 0.908 1.000 0.800 CB 1.300 11 residues pruned to eliminate duplicates Z: 9 22.696 2.059 0.699 0.909 1.000 0.625 CB 1.628 9 residues pruned to eliminate duplicates Z: 47 47.322 2.244 0.800 0.636 0.957 0.674 CB 1.590 47 residues pruned to eliminate duplicates Z: 10 15.660 2.013 0.657 0.603 0.889 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 19 44.499 2.390 0.866 0.899 1.000 0.944 CA 1.681 19 residues pruned to eliminate duplicates Z: 25 23.522 2.075 0.670 0.568 0.958 0.667 CB 1.354 25 residues pruned to eliminate duplicates Z: 9 15.596 2.067 0.363 0.917 1.000 0.750 CB 1.381 9 residues pruned to eliminate duplicates Z: 7 5.579 1.870 0.933 0.217 0.833 0.667 CB 1.054 6 residues pruned to eliminate duplicates Z: 19 42.096 2.394 0.722 0.875 1.000 0.667 CA 1.750 19 residues pruned to eliminate duplicates Z: 10 11.981 1.960 0.280 0.820 0.889 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 19 42.070 2.416 0.836 0.903 1.000 0.833 CA 1.594 19 residues pruned to eliminate duplicates Z: 10 12.144 1.990 0.275 0.911 1.000 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 19 38.833 2.176 0.923 0.913 0.944 0.611 CA 1.639 19 residues pruned to eliminate duplicates Z: 13 23.728 2.162 0.390 0.939 1.000 0.667 CB 1.585 13 residues pruned to eliminate duplicates Z: 20 38.062 2.184 0.898 0.921 0.947 0.526 CA 1.565 20 residues pruned to eliminate duplicates Z: 14 20.247 2.067 0.223 0.922 1.000 0.923 CA 1.563 14 residues pruned to eliminate duplicates Z: 7 12.942 2.056 0.312 0.692 1.000 0.833 CB 1.644 7 residues pruned to eliminate duplicates Z: 19 47.133 2.311 1.256 0.852 0.944 0.389 CA 1.669 19 residues pruned to eliminate duplicates Z: 11 15.025 1.813 0.370 0.931 1.000 0.900 CA 1.337 11 residues pruned to eliminate duplicates Z: 9 7.655 1.958 -0.257 0.907 1.000 0.875 CB 1.324 9 residues pruned to eliminate duplicates Z: 10 12.623 2.004 0.145 0.889 1.000 0.889 CB 1.320 10 residues pruned to eliminate duplicates Z: 43 42.486 2.241 0.799 0.646 0.929 0.714 CB 1.529 43 residues pruned to eliminate duplicates Z: 12 18.835 2.159 0.401 0.922 0.818 0.636 CB 1.613 12 residues pruned to eliminate duplicates Z: 11 16.480 1.957 0.586 0.874 1.000 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 44 41.642 2.245 0.691 0.613 0.907 0.721 CB 1.658 44 residues pruned to eliminate duplicates Z: 15 23.563 2.103 0.484 0.906 0.929 0.929 CB 1.546 15 residues pruned to eliminate duplicates Z: 20 41.303 2.131 1.007 0.934 1.000 0.474 CA 1.545 20 residues pruned to eliminate duplicates Z: 9 11.147 1.912 0.394 0.487 1.000 0.625 CB 1.499 Z: 18 53.095 2.438 1.026 0.950 1.000 0.588 CB 1.798 18 residues pruned to eliminate duplicates Z: 14 6.998 1.816 0.143 0.449 0.846 0.538 CB 1.164 14 residues pruned to eliminate duplicates Z: 9 9.721 1.956 0.332 0.456 0.875 0.500 CB 1.577 9 residues pruned to eliminate duplicates Z: 7 8.029 1.855 0.285 0.443 1.000 0.833 CA 1.458 7 residues pruned to eliminate duplicates Z: 19 29.933 2.399 0.619 0.851 0.889 0.889 CA 1.512 19 residues pruned to eliminate duplicates Z: 10 5.013 1.964 -0.233 0.561 0.889 0.889 CB 1.176 Z: 48 48.573 2.219 0.806 0.617 0.957 0.638 CB 1.654 54 residues pruned to eliminate duplicates Z: 48 38.000 2.190 0.636 0.579 0.872 0.702 CB 1.645 48 residues pruned to eliminate duplicates Z: 11 10.218 2.022 0.284 0.397 1.000 0.800 CB 1.388 11 residues pruned to eliminate duplicates Z: 18 22.668 1.989 0.498 0.875 1.000 0.824 CB 1.341 18 residues pruned to eliminate duplicates Z: 19 48.388 2.359 1.288 0.875 0.889 0.333 CA 1.729 19 residues pruned to eliminate duplicates Z: 7 13.666 1.991 0.845 0.676 1.000 0.833 CB 1.292 Z: 13 24.185 2.179 0.358 0.936 1.000 0.833 CB 1.644 13 residues pruned to eliminate duplicates Z: 25 21.412 2.011 0.624 0.580 0.958 0.750 CB 1.293 25 residues pruned to eliminate duplicates Z: 14 12.850 1.858 0.743 0.506 0.923 0.615 CB 1.185 14 residues pruned to eliminate duplicates Z: 23 13.277 1.931 0.340 0.367 0.955 0.545 CB 1.323 22 residues pruned to eliminate duplicates Z: 15 24.565 2.046 0.560 0.902 0.929 0.643 CB 1.580 15 residues pruned to eliminate duplicates Z: 12 7.604 1.862 0.297 0.421 0.818 0.545 CB 1.260 9 residues pruned to eliminate duplicates Z: 9 7.243 1.814 0.577 0.471 0.750 0.625 CB 1.229 10 residues pruned to eliminate duplicates Z: 13 16.473 2.091 0.604 0.522 0.833 0.833 CB 1.664 13 residues pruned to eliminate duplicates Z: 19 41.805 2.144 1.098 0.924 1.000 0.722 CA 1.538 19 residues pruned to eliminate duplicates Z: 42 41.865 2.246 0.832 0.602 0.902 0.585 CB 1.598 42 residues pruned to eliminate duplicates Z: 14 7.332 1.749 0.705 0.470 0.769 0.615 CB 0.914 9 residues pruned to eliminate duplicates Z: 15 33.315 2.135 0.904 0.922 1.000 0.429 CB 1.540 15 residues pruned to eliminate duplicates Z: 6 9.231 1.874 0.920 0.868 1.000 1.000 CB 0.839 Z: 6 5.166 1.508 1.160 0.295 1.000 0.400 N 0.891 Z: 9 10.723 2.028 0.000 0.891 1.000 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 14 26.220 2.094 0.616 0.870 1.000 0.769 CB 1.568 14 residues pruned to eliminate duplicates Z: 16 28.799 1.961 0.834 0.940 0.933 0.733 CB 1.538 16 residues pruned to eliminate duplicates Z: 6 11.415 2.076 0.197 0.685 1.000 0.600 CB 1.734 Z: 11 15.720 1.950 0.321 0.903 1.000 0.900 CA 1.376 11 residues pruned to eliminate duplicates Z: 30 25.202 2.083 0.624 0.597 0.931 0.655 CB 1.355 30 residues pruned to eliminate duplicates Z: 30 22.119 1.910 0.666 0.478 0.966 0.690 CB 1.367 30 residues pruned to eliminate duplicates Z: 32 27.641 1.941 0.572 0.619 0.968 0.806 CB 1.503 33 residues pruned to eliminate duplicates Z: 19 8.866 1.808 0.097 0.428 0.833 0.667 CB 1.363 Z: 16 30.295 2.054 0.725 0.932 1.000 0.800 CB 1.541 18 residues pruned to eliminate duplicates Z: 14 30.203 2.077 0.729 0.946 1.000 0.538 CB 1.614 14 residues pruned to eliminate duplicates Z: 10 20.039 1.947 0.788 0.927 1.000 0.667 CA 1.344 10 residues pruned to eliminate duplicates Z: 43 45.518 2.263 0.718 0.658 0.952 0.571 CB 1.638 43 residues pruned to eliminate duplicates Z: 33 44.758 2.249 0.869 0.641 0.938 0.781 CA 1.760 33 residues pruned to eliminate duplicates Z: 44 39.967 2.159 0.661 0.635 0.907 0.721 CB 1.651 44 residues pruned to eliminate duplicates Z: 9 10.986 1.776 0.880 0.666 0.750 0.750 CB 1.331 9 residues pruned to eliminate duplicates Z: 7 7.603 2.008 0.268 0.553 0.833 0.667 CB 1.390 Z: 12 10.546 1.893 0.376 0.510 0.818 0.727 CB 1.477 12 residues pruned to eliminate duplicates Z: 17 16.697 1.959 0.684 0.467 0.875 0.750 CB 1.495 12 residues pruned to eliminate duplicates Z: 10 12.321 1.952 0.311 0.892 1.000 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 13 8.600 1.956 0.050 0.416 0.917 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 46 36.204 2.019 0.675 0.637 0.933 0.644 CB 1.503 38 residues pruned to eliminate duplicates Z: 7 7.925 1.738 0.645 0.346 1.000 0.833 CA 1.337 7 residues pruned to eliminate duplicates Z: 20 32.117 2.342 0.797 0.842 0.895 0.789 CA 1.457 20 residues pruned to eliminate duplicates Z: 49 33.384 2.026 0.610 0.608 0.958 0.583 CB 1.391 49 residues pruned to eliminate duplicates Z: 35 47.716 2.229 0.822 0.737 1.000 0.794 CB 1.629 35 residues pruned to eliminate duplicates Z: 11 13.024 2.073 0.751 0.330 1.000 0.400 CB 1.368 11 residues pruned to eliminate duplicates Z: 11 15.880 1.982 0.346 0.886 1.000 1.000 CB 1.358 11 residues pruned to eliminate duplicates Z: 10 7.804 1.820 0.252 0.540 0.889 0.778 CB 1.236 Z: 9 15.375 1.984 0.229 0.912 1.000 1.000 CA 1.578 9 residues pruned to eliminate duplicates Z: 14 22.035 1.919 0.913 0.848 0.846 0.154 N 1.460 14 residues pruned to eliminate duplicates Z: 11 20.782 1.942 0.697 0.926 1.000 0.600 CA 1.399 11 residues pruned to eliminate duplicates Z: 12 16.179 1.794 0.635 0.899 1.000 0.727 CA 1.189 12 residues pruned to eliminate duplicates Z: 8 4.822 1.900 0.541 0.283 0.714 0.429 CB 1.114 8 residues pruned to eliminate duplicates Z: 39 21.994 2.030 0.468 0.446 0.842 0.605 CA 1.502 34 residues pruned to eliminate duplicates Z: 10 15.494 1.985 0.445 0.919 1.000 0.889 CB 1.269 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 38 30.068 2.074 0.437 0.635 1.000 0.676 CB 1.461 38 residues pruned to eliminate duplicates Z: 46 26.410 2.038 0.442 0.477 0.978 0.689 CB 1.402 46 residues pruned to eliminate duplicates Z: 49 33.484 2.059 0.519 0.572 0.979 0.729 CB 1.472 49 residues pruned to eliminate duplicates Z: 29 25.853 2.064 0.548 0.605 0.964 0.786 CB 1.435 29 residues pruned to eliminate duplicates Z: 47 33.498 2.102 0.482 0.602 0.957 0.783 CB 1.504 47 residues pruned to eliminate duplicates Z: 28 21.950 2.011 0.522 0.500 1.000 0.667 CB 1.380 28 residues pruned to eliminate duplicates Z: 49 31.586 2.064 0.385 0.587 1.000 0.750 CB 1.467 49 residues pruned to eliminate duplicates Z: 47 35.018 2.098 0.508 0.598 1.000 0.717 CB 1.486 48 residues pruned to eliminate duplicates Z: 14 11.567 1.866 0.078 0.715 0.923 0.538 CB 1.422 14 residues pruned to eliminate duplicates Z: 28 21.968 2.003 0.662 0.508 0.926 0.778 CB 1.361 28 residues pruned to eliminate duplicates Z: 49 31.828 2.072 0.428 0.569 0.979 0.688 CB 1.483 47 residues pruned to eliminate duplicates Z: 10 15.862 2.004 0.405 0.844 1.000 0.778 CA 1.397 10 residues pruned to eliminate duplicates Z: 26 22.197 2.021 0.644 0.565 0.960 0.720 CB 1.306 27 residues pruned to eliminate duplicates Z: 9 14.805 2.082 0.282 0.917 1.000 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 27 23.066 2.024 0.675 0.545 0.923 0.654 CB 1.383 27 residues pruned to eliminate duplicates Z: 47 35.257 2.089 0.528 0.614 1.000 0.674 CB 1.463 47 residues pruned to eliminate duplicates Z: 48 33.646 2.096 0.488 0.570 0.979 0.660 CB 1.503 48 residues pruned to eliminate duplicates Z: 46 25.401 2.023 0.479 0.487 0.956 0.533 CB 1.342 46 residues pruned to eliminate duplicates Z: 49 33.985 2.070 0.558 0.597 0.958 0.688 CB 1.448 49 residues pruned to eliminate duplicates Z: 48 32.697 2.089 0.457 0.588 0.979 0.660 CB 1.473 48 residues pruned to eliminate duplicates Z: 48 34.086 2.097 0.477 0.589 0.979 0.723 CB 1.506 48 residues pruned to eliminate duplicates Z: 48 34.144 2.063 0.489 0.586 1.000 0.681 CB 1.493 48 residues pruned to eliminate duplicates Z: 48 31.956 2.070 0.514 0.586 0.936 0.638 CB 1.463 48 residues pruned to eliminate duplicates Z: 47 36.990 2.087 0.655 0.610 0.978 0.652 CB 1.454 47 residues pruned to eliminate duplicates Z: 48 37.260 2.095 0.617 0.613 0.979 0.638 CB 1.474 48 residues pruned to eliminate duplicates Z: 15 27.572 2.005 0.720 0.881 1.000 0.500 CA 1.546 15 residues pruned to eliminate duplicates Z: 48 34.430 2.064 0.613 0.581 0.979 0.638 CB 1.427 48 residues pruned to eliminate duplicates Z: 14 32.114 2.080 0.897 0.940 1.000 0.462 CA 1.567 14 residues pruned to eliminate duplicates Z: 47 27.778 2.028 0.602 0.515 0.891 0.500 CB 1.392 47 residues pruned to eliminate duplicates Z: 47 35.323 2.100 0.590 0.597 0.978 0.717 CB 1.454 47 residues pruned to eliminate duplicates Z: 26 28.478 2.104 0.687 0.633 0.920 0.680 CB 1.540 26 residues pruned to eliminate duplicates Z: 28 24.191 2.079 0.535 0.555 0.889 0.630 CB 1.557 28 residues pruned to eliminate duplicates Z: 15 13.623 2.049 0.415 0.381 1.000 0.429 CB 1.426 15 residues pruned to eliminate duplicates Z: 48 36.906 2.080 0.593 0.590 1.000 0.702 CB 1.490 48 residues pruned to eliminate duplicates Z: 56 33.319 2.025 0.531 0.575 0.964 0.655 CB 1.399 56 residues pruned to eliminate duplicates Z: 47 32.566 2.096 0.497 0.603 0.935 0.587 CB 1.484 47 residues pruned to eliminate duplicates Z: 48 36.120 2.065 0.582 0.614 1.000 0.638 CB 1.448 48 residues pruned to eliminate duplicates Z: 8 16.013 2.260 0.470 0.653 0.857 0.857 CB 1.843 8 residues pruned to eliminate duplicates Z: 48 32.976 2.076 0.493 0.590 0.957 0.638 CB 1.486 48 residues pruned to eliminate duplicates Z: 9 11.458 2.046 0.488 0.535 0.875 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 48 35.196 2.077 0.499 0.603 1.000 0.766 CB 1.494 48 residues pruned to eliminate duplicates Z: 28 23.153 2.104 0.299 0.564 0.963 0.704 CB 1.592 28 residues pruned to eliminate duplicates Z: 48 34.498 2.078 0.587 0.593 0.957 0.681 CB 1.457 48 residues pruned to eliminate duplicates Z: 48 35.482 2.081 0.587 0.585 0.979 0.617 CB 1.475 48 residues pruned to eliminate duplicates Z: 12 12.412 1.888 0.379 0.784 0.909 0.455 CA 1.231 12 residues pruned to eliminate duplicates Z: 20 27.340 2.249 0.672 0.595 0.895 0.684 CA 1.702 26 residues pruned to eliminate duplicates Z: 20 38.333 2.126 0.930 0.891 1.000 0.421 CA 1.541 20 residues pruned to eliminate duplicates Z: 39 41.346 2.200 0.780 0.638 0.895 0.579 CB 1.683 39 residues pruned to eliminate duplicates Z: 35 38.396 2.113 0.886 0.654 0.882 0.500 CB 1.623 35 residues pruned to eliminate duplicates Z: 44 42.422 2.166 0.759 0.647 0.907 0.628 CB 1.632 44 residues pruned to eliminate duplicates Z: 44 44.971 2.191 0.806 0.649 0.953 0.651 CB 1.582 44 residues pruned to eliminate duplicates Z: 44 43.781 2.163 0.773 0.631 0.953 0.651 CB 1.615 44 residues pruned to eliminate duplicates Z: 31 44.065 2.196 0.941 0.707 0.933 0.567 CB 1.676 31 residues pruned to eliminate duplicates Z: 33 44.445 2.168 0.951 0.667 0.938 0.656 CB 1.698 33 residues pruned to eliminate duplicates Z: 38 43.521 2.189 0.807 0.679 0.919 0.730 CB 1.670 38 residues pruned to eliminate duplicates Z: 41 32.560 2.088 0.689 0.565 0.875 0.675 CB 1.567 9 residues pruned to eliminate duplicates Z: 6 6.447 2.027 0.700 0.277 0.800 0.400 CB 1.346 6 residues pruned to eliminate duplicates Z: 44 44.905 2.186 0.822 0.662 0.930 0.698 CB 1.590 37 residues pruned to eliminate duplicates Z: 6 5.951 1.516 0.722 0.462 1.000 0.800 N 1.060 7 residues pruned to eliminate duplicates Z: 6 5.333 1.595 1.235 0.291 0.800 0.600 CB 1.057 6 residues pruned to eliminate duplicates Z: 36 35.218 2.075 0.613 0.691 0.971 0.714 CB 1.537 36 residues pruned to eliminate duplicates Z: 36 37.662 2.094 0.593 0.697 1.000 0.829 CB 1.595 36 residues pruned to eliminate duplicates Z: 34 28.903 2.054 0.718 0.565 0.939 0.697 CB 1.424 34 residues pruned to eliminate duplicates Z: 19 14.892 1.935 0.603 0.476 0.944 0.667 CB 1.228 19 residues pruned to eliminate duplicates Z: 15 15.229 1.895 0.643 0.476 0.929 0.571 CB 1.442 15 residues pruned to eliminate duplicates Z: 35 22.797 1.957 0.589 0.537 0.853 0.618 CB 1.421 33 residues pruned to eliminate duplicates Z: 13 13.395 1.854 0.530 0.746 0.833 0.667 CA 1.313 13 residues pruned to eliminate duplicates Z: 38 37.155 2.079 0.691 0.681 0.973 0.838 CB 1.512 38 residues pruned to eliminate duplicates Z: 36 37.879 2.078 0.745 0.691 0.971 0.800 CB 1.526 36 residues pruned to eliminate duplicates Z: 37 34.227 2.039 0.605 0.655 0.972 0.778 CB 1.552 37 residues pruned to eliminate duplicates Z: 37 34.283 2.073 0.649 0.694 0.944 0.833 CB 1.483 37 residues pruned to eliminate duplicates Z: 36 34.344 2.070 0.613 0.715 0.971 0.771 CB 1.473 36 residues pruned to eliminate duplicates Z: 36 37.898 2.092 0.743 0.699 0.971 0.800 CB 1.509 36 residues pruned to eliminate duplicates Z: 37 35.260 2.061 0.676 0.675 0.972 0.778 CB 1.490 37 residues pruned to eliminate duplicates Z: 36 43.432 2.135 0.873 0.697 1.000 0.800 CB 1.533 38 residues pruned to eliminate duplicates Z: 14 23.502 2.083 0.532 0.786 1.000 0.615 CA 1.589 14 residues pruned to eliminate duplicates Z: 36 40.265 2.076 0.767 0.701 1.000 0.771 CB 1.545 36 residues pruned to eliminate duplicates Z: 38 34.254 2.031 0.619 0.656 0.973 0.811 CB 1.522 38 residues pruned to eliminate duplicates Z: 37 37.709 2.079 0.712 0.704 0.972 0.750 CB 1.509 37 residues pruned to eliminate duplicates Z: 35 36.367 2.111 0.672 0.701 0.971 0.765 CB 1.516 35 residues pruned to eliminate duplicates Z: 36 37.130 2.108 0.588 0.713 1.000 0.743 CB 1.545 36 residues pruned to eliminate duplicates Z: 36 35.848 2.091 0.642 0.682 1.000 0.800 CB 1.494 36 residues pruned to eliminate duplicates Z: 37 35.309 2.052 0.628 0.725 0.972 0.722 CB 1.480 37 residues pruned to eliminate duplicates Z: 37 34.673 2.063 0.638 0.666 0.972 0.722 CB 1.508 37 residues pruned to eliminate duplicates Z: 37 38.138 2.055 0.855 0.668 0.972 0.722 CB 1.469 37 residues pruned to eliminate duplicates Z: 36 36.019 2.113 0.772 0.697 0.943 0.771 CB 1.441 36 residues pruned to eliminate duplicates Z: 18 22.506 2.142 0.681 0.668 0.824 0.706 CB 1.576 18 residues pruned to eliminate duplicates Z: 35 38.156 2.122 0.790 0.704 0.971 0.765 CB 1.474 35 residues pruned to eliminate duplicates Z: 21 24.637 2.110 0.554 0.719 0.900 0.700 CB 1.531 21 residues pruned to eliminate duplicates Z: 16 33.677 2.175 0.889 0.904 0.933 0.667 CB 1.614 16 residues pruned to eliminate duplicates Z: 10 8.236 1.794 0.651 0.495 0.889 0.778 CB 1.048 10 residues pruned to eliminate duplicates Z: 11 6.032 1.719 0.535 0.274 0.700 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 14 6.445 1.807 0.483 0.353 0.692 0.462 CB 1.129 22 residues pruned to eliminate duplicates Z: 6 2.796 1.622 0.780 0.277 0.800 0.800 CA 0.696 6 residues pruned to eliminate duplicates Z: 37 38.612 2.084 0.897 0.617 0.917 0.722 CB 1.590 37 residues pruned to eliminate duplicates Z: 43 43.513 2.199 0.746 0.629 0.952 0.762 CB 1.626 43 residues pruned to eliminate duplicates Z: 18 16.194 1.978 0.784 0.496 0.882 0.529 CB 1.267 23 residues pruned to eliminate duplicates Z: 6 4.149 1.357 0.424 0.438 1.000 0.400 C 1.024 6 residues pruned to eliminate duplicates Z: 38 42.493 2.216 0.741 0.638 0.946 0.730 CB 1.683 38 residues pruned to eliminate duplicates Z: 45 32.185 2.093 0.525 0.628 0.864 0.659 CB 1.560 45 residues pruned to eliminate duplicates Z: 44 40.695 2.169 0.690 0.648 0.907 0.767 CB 1.626 44 residues pruned to eliminate duplicates Z: 31 43.163 2.198 0.870 0.691 0.933 0.733 CB 1.725 31 residues pruned to eliminate duplicates Z: 44 41.082 2.168 0.624 0.670 0.907 0.791 CB 1.677 44 residues pruned to eliminate duplicates Z: 31 42.417 2.221 0.853 0.691 0.933 0.733 CB 1.693 31 residues pruned to eliminate duplicates Z: 40 37.446 2.168 0.650 0.627 0.949 0.692 CB 1.568 40 residues pruned to eliminate duplicates Z: 30 41.525 2.239 0.773 0.732 0.931 0.724 CB 1.693 30 residues pruned to eliminate duplicates Z: 31 44.998 2.218 0.880 0.700 0.967 0.633 CB 1.700 31 residues pruned to eliminate duplicates Z: 47 41.191 2.078 0.850 0.629 0.935 0.630 CB 1.497 47 residues pruned to eliminate duplicates Z: 11 14.227 1.983 0.685 0.591 0.900 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 10 13.058 1.868 0.797 0.607 0.889 0.778 N 1.318 Z: 6 2.516 1.673 0.497 0.227 0.600 0.400 CA 1.029 Z: 6 4.052 1.319 0.505 0.466 1.000 0.800 O 0.945 Z: 6 7.252 1.689 0.654 0.469 1.000 0.600 CA 1.198 Z: 7 3.148 1.380 0.099 0.508 0.833 0.333 CB 1.008 Z: 24 32.733 2.287 0.671 0.760 0.913 0.826 CA 1.553 24 residues pruned to eliminate duplicates Z: 48 38.882 2.188 0.751 0.552 0.894 0.702 CB 1.575 48 residues pruned to eliminate duplicates Z: 59 46.824 2.188 0.740 0.576 0.914 0.707 CB 1.643 118 residues pruned to eliminate duplicates Z: 20 39.169 2.345 0.831 0.840 0.947 0.789 CA 1.648 Z: 19 41.661 2.439 0.801 0.881 0.944 0.833 CA 1.714 20 residues pruned to eliminate duplicates Z: 21 37.178 2.328 0.725 0.863 1.000 0.600 CA 1.519 21 residues pruned to eliminate duplicates Z: 49 45.199 2.209 0.738 0.634 0.938 0.771 CB 1.598 29 residues pruned to eliminate duplicates Z: 20 47.985 2.363 1.030 0.843 1.000 0.684 CA 1.709 20 residues pruned to eliminate duplicates Z: 41 45.742 2.306 0.819 0.662 0.925 0.725 CB 1.603 42 residues pruned to eliminate duplicates Z: 19 43.247 2.380 0.971 0.898 0.889 0.611 CA 1.749 19 residues pruned to eliminate duplicates Z: 52 50.484 2.222 0.906 0.589 0.922 0.608 CB 1.664 48 residues pruned to eliminate duplicates Z: 19 48.549 2.451 1.027 0.892 0.944 0.611 CA 1.752 19 residues pruned to eliminate duplicates Z: 46 42.799 2.211 0.767 0.639 0.911 0.711 CB 1.573 46 residues pruned to eliminate duplicates Z: 42 42.560 2.251 0.794 0.640 0.902 0.683 CB 1.600 42 residues pruned to eliminate duplicates Z: 47 42.352 2.211 0.827 0.623 0.913 0.717 CB 1.508 47 residues pruned to eliminate duplicates Z: 48 39.505 2.173 0.856 0.622 0.872 0.723 CB 1.460 48 residues pruned to eliminate duplicates Z: 49 43.030 2.201 0.684 0.602 0.979 0.688 CB 1.552 49 residues pruned to eliminate duplicates Z: 42 51.404 2.241 0.972 0.636 0.951 0.659 CB 1.682 42 residues pruned to eliminate duplicates Z: 42 41.051 2.255 0.704 0.661 0.927 0.707 CB 1.551 42 residues pruned to eliminate duplicates Z: 43 46.728 2.237 0.899 0.631 0.929 0.738 CB 1.616 43 residues pruned to eliminate duplicates Z: 46 41.483 2.156 0.928 0.522 0.889 0.578 CB 1.637 46 residues pruned to eliminate duplicates Z: 37 47.956 2.274 0.905 0.626 0.972 0.667 CB 1.685 37 residues pruned to eliminate duplicates Z: 50 43.235 2.181 0.759 0.627 0.939 0.653 CB 1.521 50 residues pruned to eliminate duplicates Z: 50 45.415 2.182 0.825 0.590 0.918 0.694 CB 1.628 50 residues pruned to eliminate duplicates Z: 49 40.575 2.177 0.760 0.590 0.896 0.667 CB 1.565 49 residues pruned to eliminate duplicates Z: 42 41.518 2.242 0.813 0.592 0.927 0.634 CB 1.577 42 residues pruned to eliminate duplicates Z: 35 49.338 2.330 0.878 0.651 0.971 0.647 CB 1.730 35 residues pruned to eliminate duplicates Z: 44 41.111 2.217 0.806 0.588 0.907 0.605 CB 1.586 44 residues pruned to eliminate duplicates Z: 42 44.435 2.264 0.808 0.642 0.927 0.707 CB 1.602 42 residues pruned to eliminate duplicates Z: 45 38.951 2.226 0.832 0.591 0.886 0.636 CB 1.490 45 residues pruned to eliminate duplicates Z: 47 39.074 2.157 0.773 0.583 0.935 0.674 CB 1.488 47 residues pruned to eliminate duplicates Z: 42 38.546 2.220 0.797 0.575 0.902 0.634 CB 1.555 42 residues pruned to eliminate duplicates Z: 49 46.443 2.202 0.814 0.591 0.917 0.646 CB 1.678 49 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 8 B: 32 C: 87 D: 52 CC for partial structure against native data = 41.12 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.297, Contrast = 0.508, Connect. = 0.775 for dens.mod. cycle 1 = 0.297, Contrast = 0.568, Connect. = 0.794 for dens.mod. cycle 2 = 0.297, Contrast = 0.695, Connect. = 0.825 for dens.mod. cycle 3 = 0.297, Contrast = 0.708, Connect. = 0.828 for dens.mod. cycle 4 = 0.296, Contrast = 0.719, Connect. = 0.830 for dens.mod. cycle 5 = 0.297, Contrast = 0.723, Connect. = 0.831 for dens.mod. cycle 6 = 0.297, Contrast = 0.727, Connect. = 0.832 for dens.mod. cycle 7 = 0.297, Contrast = 0.729, Connect. = 0.833 for dens.mod. cycle 8 = 0.297, Contrast = 0.730, Connect. = 0.833 for dens.mod. cycle 9 = 0.297, Contrast = 0.731, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1012 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 45.835 2.411 1.085 0.885 0.889 0.389 CA 1.746 B: 21 48.984 2.256 1.152 0.824 1.000 0.450 CB 1.704 21 residues pruned to eliminate duplicates C: 44 39.071 2.237 0.642 0.587 0.907 0.721 CB 1.645 19 residues pruned to eliminate duplicates D: 32 24.167 1.978 0.510 0.566 0.935 0.581 CB 1.457 E: 19 35.130 2.222 0.731 0.897 0.944 0.778 CA 1.632 F: 19 34.481 2.435 0.578 0.860 0.944 0.833 CA 1.647 19 residues pruned to eliminate duplicates G: 51 40.129 2.126 0.770 0.594 0.900 0.720 CB 1.531 19 residues pruned to eliminate duplicates H: 19 42.013 2.435 0.821 0.871 0.944 0.556 CA 1.725 19 residues pruned to eliminate duplicates I: 8 21.241 2.175 0.835 0.657 1.000 1.000 CB 1.738 4 residues pruned to eliminate duplicates J: 18 29.443 2.091 0.613 0.892 1.000 0.647 CB 1.521 K: 45 37.374 2.077 0.634 0.605 0.955 0.659 CB 1.573 45 residues pruned to eliminate duplicates L: 39 37.410 2.114 0.760 0.578 0.921 0.553 CB 1.642 36 residues pruned to eliminate duplicates M: 10 6.479 1.903 0.193 0.433 0.667 0.556 CA 1.529 10 residues pruned to eliminate duplicates N: 26 13.927 1.919 0.600 0.400 0.760 0.480 CB 1.326 21 residues pruned to eliminate duplicates O: 18 32.244 2.036 0.708 0.894 1.000 0.824 CA 1.613 18 residues pruned to eliminate duplicates P: 19 41.235 2.446 0.833 0.873 0.944 0.833 CA 1.672 19 residues pruned to eliminate duplicates Q: 45 35.997 2.132 0.611 0.632 0.909 0.614 CB 1.535 45 residues pruned to eliminate duplicates R: 19 36.857 2.204 0.756 0.910 1.000 0.667 CA 1.592 19 residues pruned to eliminate duplicates S: 16 34.721 2.173 0.709 0.901 1.000 0.667 CB 1.723 16 residues pruned to eliminate duplicates T: 19 36.151 2.186 0.862 0.926 1.000 0.833 CA 1.469 19 residues pruned to eliminate duplicates U: 17 25.036 2.030 0.443 0.926 0.938 0.812 CA 1.599 17 residues pruned to eliminate duplicates V: 14 23.323 2.038 0.455 0.881 1.000 0.692 CA 1.579 14 residues pruned to eliminate duplicates W: 17 28.644 2.096 0.536 0.929 0.938 0.625 CA 1.660 17 residues pruned to eliminate duplicates X: 39 38.054 2.172 0.708 0.665 0.895 0.711 CB 1.597 39 residues pruned to eliminate duplicates Y: 16 35.320 2.206 0.680 0.940 1.000 0.733 CA 1.708 18 residues pruned to eliminate duplicates Z: 19 47.177 2.454 1.015 0.891 0.944 0.667 CA 1.713 19 residues pruned to eliminate duplicates Z: 19 36.958 2.203 0.730 0.901 1.000 0.444 CA 1.632 19 residues pruned to eliminate duplicates Z: 20 42.569 2.321 1.048 0.813 0.947 0.368 CA 1.651 20 residues pruned to eliminate duplicates Z: 17 28.207 2.085 0.460 0.867 1.000 0.812 CB 1.695 17 residues pruned to eliminate duplicates Z: 23 19.595 1.861 0.795 0.517 0.955 0.727 CB 1.288 23 residues pruned to eliminate duplicates Z: 54 37.377 2.119 0.634 0.597 0.887 0.642 CB 1.525 56 residues pruned to eliminate duplicates Z: 20 38.905 2.309 1.021 0.809 0.895 0.684 CA 1.633 20 residues pruned to eliminate duplicates Z: 23 24.574 2.089 0.594 0.597 1.000 0.909 CB 1.435 7 residues pruned to eliminate duplicates Z: 19 39.630 2.204 0.906 0.928 1.000 0.833 CA 1.557 19 residues pruned to eliminate duplicates Z: 15 31.779 2.139 0.750 0.938 0.929 0.857 CB 1.699 15 residues pruned to eliminate duplicates Z: 7 13.367 2.077 0.530 0.614 1.000 0.667 CB 1.541 7 residues pruned to eliminate duplicates Z: 8 20.136 2.021 0.705 0.911 1.000 0.857 N 1.564 Z: 11 20.104 1.901 0.749 0.915 1.000 0.600 CA 1.351 9 residues pruned to eliminate duplicates Z: 42 32.341 2.113 0.674 0.546 0.878 0.732 CB 1.555 42 residues pruned to eliminate duplicates Z: 15 30.090 2.090 0.743 0.915 1.000 0.357 CA 1.560 15 residues pruned to eliminate duplicates Z: 54 33.060 2.073 0.774 0.574 0.830 0.585 CB 1.385 54 residues pruned to eliminate duplicates Z: 8 14.761 2.001 0.609 0.692 1.000 0.857 CB 1.454 8 residues pruned to eliminate duplicates Z: 60 41.965 2.179 0.614 0.561 0.898 0.661 CB 1.630 95 residues pruned to eliminate duplicates Z: 20 29.032 2.337 0.506 0.892 0.947 0.895 CA 1.435 20 residues pruned to eliminate duplicates Z: 18 47.471 2.382 1.003 0.936 0.941 0.353 CB 1.785 18 residues pruned to eliminate duplicates Z: 14 20.833 1.987 0.443 0.910 1.000 0.846 CA 1.429 Z: 19 31.323 2.179 0.530 0.872 1.000 0.889 CA 1.613 19 residues pruned to eliminate duplicates Z: 36 36.186 2.170 0.790 0.641 0.857 0.714 CB 1.610 36 residues pruned to eliminate duplicates Z: 15 37.164 2.061 1.244 0.942 0.929 0.357 CB 1.604 16 residues pruned to eliminate duplicates Z: 15 24.064 1.985 0.625 0.928 1.000 0.571 CA 1.395 15 residues pruned to eliminate duplicates Z: 39 38.607 2.231 0.758 0.603 0.895 0.658 CB 1.618 39 residues pruned to eliminate duplicates Z: 33 38.229 2.212 0.923 0.673 0.844 0.531 CB 1.605 33 residues pruned to eliminate duplicates Z: 10 14.640 1.884 0.678 0.655 0.889 0.778 N 1.503 10 residues pruned to eliminate duplicates Z: 10 17.054 1.885 0.673 0.868 1.000 0.667 CA 1.318 10 residues pruned to eliminate duplicates Z: 9 18.068 2.015 0.416 0.907 1.000 1.000 CA 1.592 9 residues pruned to eliminate duplicates Z: 19 31.138 2.394 0.510 0.872 0.944 0.833 CA 1.568 19 residues pruned to eliminate duplicates Z: 53 40.307 2.171 0.752 0.550 0.865 0.577 CB 1.617 53 residues pruned to eliminate duplicates Z: 9 17.541 1.964 0.854 0.707 1.000 0.875 CA 1.411 9 residues pruned to eliminate duplicates Z: 32 39.902 2.162 0.830 0.681 0.968 0.774 CB 1.585 34 residues pruned to eliminate duplicates Z: 19 22.795 2.141 0.287 0.917 0.944 0.889 CA 1.457 19 residues pruned to eliminate duplicates Z: 24 23.285 2.071 0.541 0.565 1.000 0.696 CB 1.429 25 residues pruned to eliminate duplicates Z: 19 41.076 2.421 0.823 0.854 0.944 0.667 CA 1.715 19 residues pruned to eliminate duplicates Z: 16 20.192 1.871 0.545 0.866 0.933 0.533 CA 1.415 15 residues pruned to eliminate duplicates Z: 10 15.613 1.998 0.437 0.857 1.000 0.667 CA 1.336 Z: 19 31.977 2.169 0.565 0.888 1.000 0.778 CA 1.600 19 residues pruned to eliminate duplicates Z: 19 40.444 2.220 0.923 0.905 0.944 0.556 CA 1.682 19 residues pruned to eliminate duplicates Z: 12 23.385 1.882 0.977 0.916 0.909 0.636 CB 1.472 12 residues pruned to eliminate duplicates Z: 49 31.514 2.038 0.368 0.616 0.979 0.812 CB 1.492 59 residues pruned to eliminate duplicates Z: 48 37.495 2.221 0.555 0.590 0.851 0.681 CB 1.708 48 residues pruned to eliminate duplicates Z: 54 37.788 2.175 0.750 0.526 0.868 0.679 CB 1.531 50 residues pruned to eliminate duplicates Z: 11 9.715 1.963 0.152 0.424 0.900 0.500 CB 1.633 Z: 63 47.124 2.180 0.650 0.570 0.935 0.726 CB 1.662 63 residues pruned to eliminate duplicates Z: 45 44.273 2.234 0.731 0.612 0.955 0.636 CB 1.625 51 residues pruned to eliminate duplicates Z: 9 7.234 1.952 0.642 0.466 0.750 0.500 CB 1.101 Z: 14 17.590 2.031 0.341 0.808 0.846 0.692 CA 1.618 14 residues pruned to eliminate duplicates Z: 19 38.033 2.216 0.829 0.898 1.000 0.778 CA 1.582 19 residues pruned to eliminate duplicates Z: 10 11.364 2.029 0.299 0.464 0.889 0.556 CA 1.677 12 residues pruned to eliminate duplicates Z: 9 14.517 2.019 0.472 0.901 1.000 0.625 CB 1.232 Z: 19 33.794 2.186 0.641 0.923 1.000 0.833 CA 1.561 19 residues pruned to eliminate duplicates Z: 16 22.865 1.967 0.495 0.866 0.933 0.333 CB 1.574 16 residues pruned to eliminate duplicates Z: 20 40.225 2.391 0.799 0.873 1.000 0.579 CA 1.563 20 residues pruned to eliminate duplicates Z: 12 28.755 2.091 0.866 0.921 1.000 0.455 CB 1.564 12 residues pruned to eliminate duplicates Z: 9 6.324 1.978 0.386 0.398 0.750 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 18 11.143 1.992 0.205 0.330 0.941 0.412 CB 1.443 21 residues pruned to eliminate duplicates Z: 10 14.495 2.059 0.318 0.524 1.000 0.778 CB 1.738 9 residues pruned to eliminate duplicates Z: 9 6.741 1.976 0.355 0.424 0.750 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 15.167 2.153 0.844 0.564 0.875 0.875 CB 1.451 9 residues pruned to eliminate duplicates Z: 11 11.223 1.962 0.048 0.896 1.000 0.700 CB 1.236 10 residues pruned to eliminate duplicates Z: 19 42.878 2.435 0.955 0.879 0.889 0.611 CA 1.732 19 residues pruned to eliminate duplicates Z: 19 32.281 2.393 0.529 0.917 0.944 0.944 CA 1.554 19 residues pruned to eliminate duplicates Z: 9 8.787 1.665 0.469 0.622 0.875 0.625 N 1.294 Z: 14 24.178 2.049 0.660 0.894 0.923 0.538 CB 1.532 14 residues pruned to eliminate duplicates Z: 14 8.380 1.911 0.538 0.445 0.769 0.385 CB 1.088 14 residues pruned to eliminate duplicates Z: 14 17.896 2.055 0.047 0.935 1.000 0.923 CB 1.608 14 residues pruned to eliminate duplicates Z: 12 8.580 1.765 0.557 0.432 0.909 0.636 CB 1.111 12 residues pruned to eliminate duplicates Z: 48 34.739 2.054 0.553 0.604 0.957 0.617 CB 1.503 48 residues pruned to eliminate duplicates Z: 9 5.155 1.997 -0.019 0.580 0.875 0.625 CB 0.985 9 residues pruned to eliminate duplicates Z: 18 45.046 2.217 1.038 0.940 1.000 0.647 CA 1.680 18 residues pruned to eliminate duplicates Z: 10 18.710 1.932 0.670 0.925 1.000 1.000 CA 1.357 10 residues pruned to eliminate duplicates Z: 19 39.361 2.185 0.924 0.929 1.000 0.667 CA 1.544 19 residues pruned to eliminate duplicates Z: 9 9.690 2.018 -0.054 0.871 1.000 0.875 CB 1.309 9 residues pruned to eliminate duplicates Z: 15 17.458 2.024 0.543 0.816 0.786 0.571 CB 1.445 15 residues pruned to eliminate duplicates Z: 10 8.619 1.962 0.129 0.875 0.778 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 19 40.641 2.195 0.916 0.913 1.000 0.500 CA 1.612 19 residues pruned to eliminate duplicates Z: 19 43.527 2.320 1.045 0.890 0.944 0.444 CA 1.647 19 residues pruned to eliminate duplicates Z: 36 23.854 1.957 0.204 0.694 0.971 0.657 CB 1.474 27 residues pruned to eliminate duplicates Z: 26 33.689 2.108 0.857 0.734 0.920 0.640 CA 1.516 26 residues pruned to eliminate duplicates Z: 12 15.878 2.117 0.292 0.594 1.000 0.818 CB 1.600 12 residues pruned to eliminate duplicates Z: 46 28.489 2.069 0.376 0.612 0.911 0.644 CB 1.472 90 residues pruned to eliminate duplicates Z: 6 11.325 2.061 0.119 0.694 1.000 0.800 N 1.839 Z: 53 45.430 2.181 0.750 0.588 0.923 0.692 CB 1.644 53 residues pruned to eliminate duplicates Z: 36 42.676 2.258 0.864 0.656 0.886 0.743 CB 1.673 36 residues pruned to eliminate duplicates Z: 27 21.100 1.944 0.388 0.623 0.962 0.692 CB 1.420 23 residues pruned to eliminate duplicates Z: 18 30.962 2.097 0.777 0.827 0.941 0.471 CB 1.614 18 residues pruned to eliminate duplicates Z: 39 33.145 1.982 0.580 0.658 0.974 0.632 CB 1.523 40 residues pruned to eliminate duplicates Z: 16 35.228 2.117 0.937 0.898 1.000 0.667 CB 1.587 16 residues pruned to eliminate duplicates Z: 28 21.393 1.963 0.563 0.440 0.889 0.556 CA 1.606 28 residues pruned to eliminate duplicates Z: 10 17.858 2.021 0.733 0.721 0.889 0.889 CA 1.566 Z: 18 38.462 2.189 0.795 0.940 1.000 0.471 CA 1.648 18 residues pruned to eliminate duplicates Z: 10 7.007 1.982 -0.312 0.919 1.000 0.889 CB 1.207 Z: 15 25.115 2.087 0.536 0.885 1.000 0.500 CB 1.512 15 residues pruned to eliminate duplicates Z: 24 23.242 2.061 0.524 0.610 0.957 0.652 CB 1.453 44 residues pruned to eliminate duplicates Z: 10 14.880 1.975 0.369 0.855 1.000 0.444 CB 1.354 Z: 18 21.315 2.182 0.182 0.756 0.941 0.882 CB 1.696 19 residues pruned to eliminate duplicates Z: 37 32.939 2.177 0.534 0.616 0.889 0.667 CB 1.656 37 residues pruned to eliminate duplicates Z: 18 14.729 1.922 0.561 0.508 0.941 0.529 CB 1.255 18 residues pruned to eliminate duplicates Z: 18 35.357 2.166 0.735 0.943 1.000 0.882 CA 1.581 18 residues pruned to eliminate duplicates Z: 49 35.213 2.177 0.530 0.594 0.896 0.667 CB 1.557 49 residues pruned to eliminate duplicates Z: 41 38.423 2.226 0.653 0.627 0.875 0.700 CB 1.675 41 residues pruned to eliminate duplicates Z: 11 6.992 1.755 0.222 0.439 0.800 0.500 N 1.373 Z: 10 5.909 1.886 0.579 0.443 0.667 0.444 CB 1.052 10 residues pruned to eliminate duplicates Z: 10 16.053 1.819 0.552 0.879 1.000 0.889 CA 1.375 10 residues pruned to eliminate duplicates Z: 44 35.740 2.198 0.626 0.579 0.907 0.651 CB 1.558 44 residues pruned to eliminate duplicates Z: 24 25.624 2.085 0.581 0.608 1.000 0.783 CB 1.463 34 residues pruned to eliminate duplicates Z: 16 22.665 2.021 0.495 0.869 0.933 0.867 CB 1.515 16 residues pruned to eliminate duplicates Z: 6 5.358 1.692 0.300 0.286 1.000 0.600 CB 1.387 6 residues pruned to eliminate duplicates Z: 37 35.146 2.182 0.585 0.588 0.917 0.528 CB 1.698 37 residues pruned to eliminate duplicates Z: 10 18.422 1.904 0.707 0.916 1.000 0.778 CA 1.334 10 residues pruned to eliminate duplicates Z: 15 23.948 2.014 0.642 0.927 1.000 0.429 CB 1.356 Z: 9 5.631 1.856 0.468 0.353 0.750 0.375 CB 1.143 9 residues pruned to eliminate duplicates Z: 36 21.773 1.962 0.340 0.523 0.914 0.600 CB 1.496 26 residues pruned to eliminate duplicates Z: 31 22.738 1.869 0.633 0.551 0.933 0.667 CB 1.386 55 residues pruned to eliminate duplicates Z: 12 5.551 1.738 0.072 0.503 0.818 0.545 CB 1.095 6 residues pruned to eliminate duplicates Z: 10 18.070 1.965 0.915 0.722 0.889 0.889 CA 1.474 Z: 8 9.332 1.781 0.535 0.861 0.857 0.714 CA 1.106 8 residues pruned to eliminate duplicates Z: 15 10.097 1.863 0.178 0.367 1.000 0.429 CB 1.418 15 residues pruned to eliminate duplicates Z: 34 33.178 2.168 0.707 0.615 0.879 0.788 CB 1.593 34 residues pruned to eliminate duplicates Z: 8 7.140 1.897 0.222 0.582 0.857 0.714 CB 1.256 Z: 13 26.358 2.117 0.726 0.937 0.917 0.750 CB 1.581 13 residues pruned to eliminate duplicates Z: 6 2.649 1.733 0.227 0.412 0.800 0.600 CB 0.763 Z: 18 8.750 1.885 0.116 0.366 0.882 0.471 CB 1.320 18 residues pruned to eliminate duplicates Z: 22 26.610 2.047 0.626 0.655 0.905 0.810 CB 1.670 Z: 6 8.387 1.785 0.515 0.800 1.000 1.000 CB 1.067 15 residues pruned to eliminate duplicates Z: 25 45.912 2.298 0.924 0.779 0.958 0.750 CA 1.729 25 residues pruned to eliminate duplicates Z: 10 19.788 1.975 0.736 0.703 1.000 1.000 CA 1.599 Z: 13 12.023 1.869 0.265 0.713 1.000 0.750 CB 1.210 13 residues pruned to eliminate duplicates Z: 35 37.449 2.292 0.509 0.641 0.941 0.794 CB 1.729 35 residues pruned to eliminate duplicates Z: 7 9.797 1.728 0.798 0.780 1.000 0.833 CB 1.006 Z: 19 36.594 2.125 0.996 0.920 0.944 0.389 CA 1.517 19 residues pruned to eliminate duplicates Z: 6 3.703 1.978 -0.410 0.640 1.000 0.800 CB 1.245 Z: 8 7.878 1.804 0.331 0.544 1.000 0.571 CB 1.188 18 residues pruned to eliminate duplicates Z: 34 39.879 2.282 0.821 0.611 0.879 0.697 CB 1.712 34 residues pruned to eliminate duplicates Z: 9 8.907 1.865 0.368 0.645 0.875 0.500 CB 1.231 8 residues pruned to eliminate duplicates Z: 35 41.051 2.312 0.668 0.649 0.912 0.735 CA 1.743 35 residues pruned to eliminate duplicates Z: 46 44.295 2.228 0.825 0.619 0.867 0.711 CA 1.674 46 residues pruned to eliminate duplicates Z: 37 35.705 2.163 0.657 0.635 0.889 0.722 CA 1.645 31 residues pruned to eliminate duplicates Z: 12 6.033 1.844 0.112 0.476 0.727 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 10 12.872 1.990 0.218 0.838 1.000 0.556 CB 1.324 Using tripeptides from previous cycle as seeds Z: 6 2.397 1.519 0.523 0.167 0.800 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 53 36.188 2.078 0.690 0.559 0.865 0.673 CB 1.559 53 residues pruned to eliminate duplicates Z: 9 12.619 1.932 0.759 0.536 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 9 14.693 1.941 0.730 0.563 1.000 0.750 CB 1.455 9 residues pruned to eliminate duplicates Z: 21 18.710 1.931 0.920 0.492 0.900 0.600 CB 1.264 17 residues pruned to eliminate duplicates Z: 6 3.875 1.717 0.471 0.216 0.800 0.200 CB 1.199 6 residues pruned to eliminate duplicates Z: 33 26.524 2.037 0.728 0.575 0.875 0.688 CB 1.417 55 residues pruned to eliminate duplicates Z: 17 13.130 1.911 0.551 0.458 0.938 0.500 CB 1.233 17 residues pruned to eliminate duplicates Z: 18 16.767 1.919 0.597 0.482 1.000 0.471 CB 1.351 18 residues pruned to eliminate duplicates Z: 44 28.495 1.970 0.631 0.560 0.930 0.628 CB 1.371 44 residues pruned to eliminate duplicates Z: 36 27.575 2.035 0.602 0.555 0.914 0.743 CB 1.482 36 residues pruned to eliminate duplicates Z: 18 11.877 1.895 0.559 0.439 0.882 0.412 CB 1.177 18 residues pruned to eliminate duplicates Z: 38 34.694 2.058 0.475 0.679 1.000 0.703 CB 1.594 38 residues pruned to eliminate duplicates Z: 36 34.525 2.050 0.572 0.690 0.971 0.743 CB 1.567 36 residues pruned to eliminate duplicates Z: 39 34.665 2.003 0.630 0.672 1.000 0.737 CB 1.470 39 residues pruned to eliminate duplicates Z: 35 30.284 2.012 0.639 0.688 0.941 0.794 CB 1.409 35 residues pruned to eliminate duplicates Z: 30 30.331 2.041 0.474 0.694 0.966 0.793 CA 1.624 30 residues pruned to eliminate duplicates Z: 35 35.203 2.056 0.590 0.706 1.000 0.794 CB 1.532 35 residues pruned to eliminate duplicates Z: 35 38.602 2.069 0.714 0.704 1.000 0.735 CB 1.550 35 residues pruned to eliminate duplicates Z: 35 38.599 2.045 0.642 0.741 1.000 0.853 CB 1.589 35 residues pruned to eliminate duplicates Z: 35 33.673 2.078 0.507 0.687 1.000 0.794 CB 1.554 35 residues pruned to eliminate duplicates Z: 53 36.569 2.007 0.720 0.636 0.885 0.692 CB 1.462 53 residues pruned to eliminate duplicates Z: 36 33.962 2.034 0.535 0.706 0.971 0.800 CB 1.570 36 residues pruned to eliminate duplicates Z: 38 34.080 2.050 0.556 0.715 0.973 0.811 CB 1.485 38 residues pruned to eliminate duplicates Z: 36 38.219 2.023 0.783 0.705 0.943 0.743 CB 1.576 36 residues pruned to eliminate duplicates Z: 20 23.729 2.069 0.529 0.669 0.947 0.684 CA 1.554 Z: 15 37.716 2.188 0.923 0.934 1.000 0.929 CA 1.670 20 residues pruned to eliminate duplicates Z: 15 36.904 2.176 0.909 0.950 1.000 0.929 CB 1.638 15 residues pruned to eliminate duplicates Z: 45 34.873 1.972 0.602 0.659 0.932 0.682 CB 1.541 60 residues pruned to eliminate duplicates Z: 19 27.752 2.079 0.805 0.633 0.944 0.667 CB 1.629 Z: 15 37.452 2.201 0.871 0.949 1.000 0.714 CB 1.677 19 residues pruned to eliminate duplicates Z: 16 41.804 2.224 0.952 0.937 1.000 0.867 CA 1.730 15 residues pruned to eliminate duplicates Z: 16 40.069 2.219 0.841 0.941 1.000 0.733 CB 1.758 16 residues pruned to eliminate duplicates Z: 40 37.177 2.048 0.628 0.703 1.000 0.692 CB 1.484 56 residues pruned to eliminate duplicates Z: 36 36.032 2.064 0.626 0.690 1.000 0.800 CB 1.525 36 residues pruned to eliminate duplicates Z: 26 18.600 2.011 0.429 0.570 0.840 0.680 CB 1.440 36 residues pruned to eliminate duplicates Z: 49 30.304 2.067 0.297 0.582 0.979 0.646 CB 1.541 80 residues pruned to eliminate duplicates Z: 49 30.847 2.071 0.292 0.592 1.000 0.708 CB 1.523 49 residues pruned to eliminate duplicates Z: 38 31.618 2.065 0.474 0.658 0.973 0.730 CB 1.516 38 residues pruned to eliminate duplicates Z: 38 31.410 2.066 0.515 0.669 0.973 0.730 CB 1.450 38 residues pruned to eliminate duplicates Z: 17 21.019 2.099 0.678 0.599 0.938 0.812 CB 1.448 17 residues pruned to eliminate duplicates Z: 49 32.684 2.070 0.398 0.586 0.979 0.750 CB 1.533 49 residues pruned to eliminate duplicates Z: 49 31.407 2.062 0.458 0.568 0.938 0.583 CB 1.506 49 residues pruned to eliminate duplicates Z: 50 28.636 2.023 0.345 0.571 0.980 0.653 CB 1.433 50 residues pruned to eliminate duplicates Z: 26 20.752 2.008 0.522 0.523 0.920 0.640 CB 1.443 26 residues pruned to eliminate duplicates Z: 38 29.543 2.085 0.359 0.658 1.000 0.757 CB 1.479 38 residues pruned to eliminate duplicates Z: 49 32.624 2.064 0.405 0.584 1.000 0.625 CB 1.499 49 residues pruned to eliminate duplicates Z: 49 32.199 2.069 0.398 0.572 1.000 0.604 CB 1.498 49 residues pruned to eliminate duplicates Z: 47 32.923 2.088 0.446 0.600 0.978 0.717 CB 1.494 47 residues pruned to eliminate duplicates Z: 73 40.473 2.065 0.599 0.540 0.931 0.681 CB 1.493 141 residues pruned to eliminate duplicates Z: 48 30.076 2.057 0.352 0.590 0.979 0.596 CB 1.479 48 residues pruned to eliminate duplicates Z: 37 33.750 2.093 0.491 0.682 1.000 0.750 CB 1.524 37 residues pruned to eliminate duplicates Z: 36 32.877 2.081 0.502 0.713 1.000 0.771 CB 1.465 36 residues pruned to eliminate duplicates Z: 88 43.424 2.051 0.538 0.553 0.920 0.632 CB 1.525 65 residues pruned to eliminate duplicates Z: 11 14.703 1.973 0.328 0.845 1.000 0.600 CB 1.319 11 residues pruned to eliminate duplicates Z: 38 29.780 2.076 0.406 0.651 1.000 0.730 CB 1.457 38 residues pruned to eliminate duplicates Z: 48 33.265 2.096 0.377 0.595 1.000 0.766 CB 1.535 48 residues pruned to eliminate duplicates Z: 47 30.429 2.065 0.387 0.615 0.957 0.717 CB 1.469 47 residues pruned to eliminate duplicates Z: 74 41.060 2.080 0.532 0.579 0.932 0.644 CB 1.501 74 residues pruned to eliminate duplicates Z: 34 21.495 1.980 0.453 0.459 0.909 0.576 CB 1.492 34 residues pruned to eliminate duplicates Z: 50 32.145 2.035 0.475 0.573 0.980 0.653 CB 1.455 50 residues pruned to eliminate duplicates Z: 38 32.099 2.075 0.598 0.635 0.973 0.649 CB 1.441 38 residues pruned to eliminate duplicates Z: 51 30.869 2.006 0.512 0.583 0.940 0.580 CB 1.414 51 residues pruned to eliminate duplicates Z: 49 31.870 2.059 0.411 0.583 1.000 0.625 CB 1.462 49 residues pruned to eliminate duplicates Z: 49 35.959 2.058 0.616 0.576 0.979 0.667 CB 1.481 49 residues pruned to eliminate duplicates Z: 48 35.762 2.081 0.627 0.585 0.957 0.638 CB 1.483 49 residues pruned to eliminate duplicates Z: 14 24.784 2.010 0.649 0.886 0.923 0.615 CA 1.621 14 residues pruned to eliminate duplicates Z: 50 34.801 2.037 0.587 0.588 0.959 0.653 CB 1.474 50 residues pruned to eliminate duplicates Z: 48 35.274 2.088 0.504 0.576 1.000 0.638 CB 1.522 48 residues pruned to eliminate duplicates Z: 36 34.029 2.080 0.580 0.684 1.000 0.600 CB 1.478 36 residues pruned to eliminate duplicates Z: 48 34.643 2.072 0.578 0.572 0.957 0.638 CB 1.506 48 residues pruned to eliminate duplicates Z: 67 42.772 2.066 0.599 0.590 0.970 0.652 CB 1.508 66 residues pruned to eliminate duplicates Z: 6 3.876 1.835 0.661 0.244 0.600 0.600 CB 1.274 6 residues pruned to eliminate duplicates Z: 50 32.911 2.031 0.550 0.589 0.939 0.653 CB 1.460 50 residues pruned to eliminate duplicates Z: 68 41.094 2.101 0.563 0.571 0.896 0.597 CB 1.593 49 residues pruned to eliminate duplicates Z: 8 2.655 1.461 0.523 0.316 0.714 0.286 CB 0.774 8 residues pruned to eliminate duplicates Z: 27 32.665 2.166 0.829 0.611 0.885 0.731 CA 1.646 27 residues pruned to eliminate duplicates Z: 26 28.768 2.197 0.659 0.589 0.880 0.640 CA 1.648 26 residues pruned to eliminate duplicates Z: 38 36.844 2.187 0.569 0.659 0.919 0.730 CB 1.658 38 residues pruned to eliminate duplicates Z: 37 35.053 2.166 0.707 0.617 0.861 0.722 CB 1.644 37 residues pruned to eliminate duplicates Z: 38 34.701 2.157 0.778 0.571 0.838 0.730 CA 1.658 34 residues pruned to eliminate duplicates Z: 18 35.999 2.220 0.709 0.935 1.000 0.882 CA 1.604 9 residues pruned to eliminate duplicates Z: 20 37.233 2.147 0.858 0.892 1.000 0.842 CA 1.538 19 residues pruned to eliminate duplicates Z: 19 39.200 2.206 0.984 0.908 0.944 0.556 CA 1.588 19 residues pruned to eliminate duplicates Z: 37 34.662 2.115 0.698 0.607 0.917 0.750 CB 1.586 24 residues pruned to eliminate duplicates Z: 19 42.252 2.176 1.045 0.935 1.000 0.389 CA 1.559 19 residues pruned to eliminate duplicates Z: 38 36.188 2.181 0.678 0.576 0.892 0.676 CB 1.693 38 residues pruned to eliminate duplicates Z: 38 31.650 2.103 0.592 0.581 0.892 0.703 CB 1.612 38 residues pruned to eliminate duplicates Z: 43 36.330 2.144 0.640 0.601 0.905 0.643 CB 1.600 45 residues pruned to eliminate duplicates Z: 20 41.056 2.217 1.037 0.834 1.000 0.632 CA 1.564 20 residues pruned to eliminate duplicates Z: 31 41.839 2.191 0.869 0.694 0.933 0.767 CB 1.674 32 residues pruned to eliminate duplicates Z: 6 2.912 1.700 0.050 0.244 0.800 0.200 CA 1.226 6 residues pruned to eliminate duplicates Z: 38 38.145 2.148 0.728 0.618 0.919 0.730 CB 1.645 38 residues pruned to eliminate duplicates Z: 31 43.089 2.177 0.846 0.704 0.967 0.867 CB 1.682 31 residues pruned to eliminate duplicates Z: 6 3.975 1.509 0.531 0.458 0.800 0.400 N 1.004 6 1.434 1.418 0.322 0.105 0.600 0.400 CA 0.942 ? Z: 23 30.974 1.994 0.716 0.811 1.000 0.864 CA 1.472 23 residues pruned to eliminate duplicates Z: 43 43.734 2.175 0.719 0.644 0.952 0.714 CB 1.656 43 residues pruned to eliminate duplicates Z: 90 54.007 2.157 0.680 0.607 0.921 0.697 CB 1.549 50 residues pruned to eliminate duplicates Z: 19 29.340 2.151 0.556 0.911 0.944 0.944 CA 1.552 19 residues pruned to eliminate duplicates Z: 20 20.342 2.049 0.785 0.493 0.842 0.684 CA 1.526 10 residues pruned to eliminate duplicates Z: 9 4.819 1.613 0.424 0.382 0.875 0.125 CB 0.960 Z: 6 3.290 1.791 0.554 0.160 0.600 0.200 CA 1.334 6 residues pruned to eliminate duplicates Z: 65 41.209 2.155 0.577 0.571 0.891 0.781 CB 1.588 70 residues pruned to eliminate duplicates Z: 22 35.874 2.297 0.828 0.834 0.905 0.810 CA 1.544 22 residues pruned to eliminate duplicates Z: 49 41.765 2.222 0.649 0.589 0.896 0.562 CB 1.686 52 residues pruned to eliminate duplicates Z: 20 36.599 2.336 0.843 0.852 0.895 0.684 CA 1.612 20 residues pruned to eliminate duplicates Z: 39 39.839 2.219 0.705 0.598 0.921 0.632 CB 1.690 39 residues pruned to eliminate duplicates Z: 43 39.979 2.232 0.648 0.606 0.905 0.571 CA 1.675 43 residues pruned to eliminate duplicates Z: 23 51.337 2.388 1.019 0.809 0.955 0.773 CA 1.816 23 residues pruned to eliminate duplicates Z: 48 39.687 2.220 0.602 0.590 0.894 0.660 CB 1.671 48 residues pruned to eliminate duplicates Z: 24 45.609 2.333 1.019 0.743 0.957 0.652 CA 1.697 24 residues pruned to eliminate duplicates Z: 41 42.597 2.249 0.748 0.606 0.925 0.650 CB 1.674 41 residues pruned to eliminate duplicates Z: 48 44.305 2.228 0.702 0.614 0.915 0.660 CB 1.672 48 residues pruned to eliminate duplicates Z: 37 40.121 2.249 0.808 0.613 0.889 0.694 CB 1.662 37 residues pruned to eliminate duplicates Z: 41 43.612 2.249 0.864 0.593 0.900 0.675 CB 1.672 37 residues pruned to eliminate duplicates Z: 19 49.219 2.447 1.083 0.865 0.944 0.444 CA 1.765 19 residues pruned to eliminate duplicates Z: 42 46.952 2.262 0.813 0.623 0.927 0.585 CB 1.718 42 residues pruned to eliminate duplicates Z: 48 42.978 2.182 0.736 0.597 0.915 0.617 CB 1.649 47 residues pruned to eliminate duplicates Z: 21 48.941 2.315 1.178 0.816 0.950 0.600 CA 1.736 21 residues pruned to eliminate duplicates Z: 48 39.932 2.202 0.719 0.546 0.894 0.617 CB 1.647 48 residues pruned to eliminate duplicates Z: 44 41.369 2.246 0.684 0.596 0.907 0.698 CB 1.678 44 residues pruned to eliminate duplicates Z: 36 45.399 2.280 0.838 0.642 0.914 0.657 CB 1.754 36 residues pruned to eliminate duplicates Z: 47 44.501 2.255 0.682 0.622 0.913 0.630 CB 1.689 47 residues pruned to eliminate duplicates Z: 36 47.013 2.276 0.928 0.639 0.914 0.629 CB 1.738 36 residues pruned to eliminate duplicates Z: 35 48.287 2.313 0.817 0.664 0.941 0.529 CA 1.799 35 residues pruned to eliminate duplicates Z: 47 44.328 2.248 0.678 0.613 0.913 0.696 CB 1.705 47 residues pruned to eliminate duplicates Z: 47 44.940 2.232 0.788 0.602 0.913 0.587 CB 1.650 47 residues pruned to eliminate duplicates Z: 36 48.484 2.279 0.902 0.646 0.943 0.629 CA 1.751 36 residues pruned to eliminate duplicates Z: 37 44.532 2.255 0.885 0.618 0.917 0.639 CA 1.703 37 residues pruned to eliminate duplicates Z: 59 49.546 2.215 0.821 0.569 0.897 0.621 CA 1.683 58 residues pruned to eliminate duplicates Z: 7 2.611 1.533 0.615 0.126 0.667 0.500 N 1.032 7 residues pruned to eliminate duplicates Z: 37 46.034 2.274 0.889 0.628 0.917 0.583 CB 1.727 37 residues pruned to eliminate duplicates Z: 18 18.605 2.068 0.534 0.403 0.941 0.765 CB 1.674 20 residues pruned to eliminate duplicates Z: 6 3.596 1.409 0.857 0.240 0.800 0.400 N 1.038 6 residues pruned to eliminate duplicates Z: 6 9.939 2.000 0.358 0.617 1.000 1.000 CB 1.465 5 residues pruned to eliminate duplicates Z: 6 2.647 1.388 0.299 0.292 0.800 0.400 CB 1.036 5 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 10 B: 13 C: 84 D: 17 E: 17 CC for partial structure against native data = 28.03 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.297, Contrast = 0.506, Connect. = 0.764 for dens.mod. cycle 1 = 0.296, Contrast = 0.574, Connect. = 0.786 for dens.mod. cycle 2 = 0.296, Contrast = 0.683, Connect. = 0.819 for dens.mod. cycle 3 = 0.297, Contrast = 0.697, Connect. = 0.823 for dens.mod. cycle 4 = 0.296, Contrast = 0.708, Connect. = 0.826 for dens.mod. cycle 5 = 0.297, Contrast = 0.712, Connect. = 0.828 for dens.mod. cycle 6 = 0.297, Contrast = 0.716, Connect. = 0.829 for dens.mod. cycle 7 = 0.297, Contrast = 0.716, Connect. = 0.830 for dens.mod. cycle 8 = 0.297, Contrast = 0.717, Connect. = 0.831 for dens.mod. cycle 9 = 0.297, Contrast = 0.717, Connect. = 0.831 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1027 peaks > 0.5 sigma used to seed fragment search Space for about 292 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 40.639 2.285 0.985 0.849 0.947 0.474 CB 1.609 B: 37 15.236 1.956 0.296 0.390 0.833 0.444 CB 1.351 C: 38 34.704 2.176 0.600 0.637 0.865 0.757 CB 1.666 D: 37 32.201 2.225 0.493 0.592 0.861 0.694 CA 1.718 31 residues pruned to eliminate duplicates E: 19 29.383 2.177 0.489 0.902 1.000 0.889 CA 1.525 19 residues pruned to eliminate duplicates F: 17 32.878 2.223 0.872 0.886 0.875 0.500 CA 1.628 28 residues pruned to eliminate duplicates G: 18 33.680 2.404 0.842 0.838 0.882 0.471 CA 1.563 18 residues pruned to eliminate duplicates H: 49 25.297 2.019 0.474 0.450 0.938 0.604 CB 1.377 37 residues pruned to eliminate duplicates I: 38 36.562 2.204 0.641 0.597 0.919 0.649 CA 1.648 33 residues pruned to eliminate duplicates J: 13 8.042 2.025 0.083 0.348 0.917 0.583 CB 1.362 13 residues pruned to eliminate duplicates K: 20 28.040 2.094 0.535 0.886 1.000 0.789 CA 1.444 20 residues pruned to eliminate duplicates L: 21 15.494 2.037 0.524 0.466 0.800 0.650 CB 1.444 19 residues pruned to eliminate duplicates M: 53 30.295 2.083 0.509 0.477 0.904 0.635 CB 1.515 38 residues pruned to eliminate duplicates N: 44 40.673 2.192 0.663 0.616 0.930 0.698 CB 1.639 44 residues pruned to eliminate duplicates O: 38 31.399 2.182 0.578 0.580 0.838 0.676 CA 1.657 38 residues pruned to eliminate duplicates P: 18 8.438 1.951 0.099 0.378 0.882 0.412 CB 1.233 18 residues pruned to eliminate duplicates Q: 20 35.313 2.350 0.657 0.898 1.000 0.842 CA 1.489 21 residues pruned to eliminate duplicates R: 19 25.736 2.150 0.525 0.880 0.944 0.778 CA 1.419 19 residues pruned to eliminate duplicates S: 36 33.874 2.212 0.607 0.585 0.857 0.600 CB 1.733 36 residues pruned to eliminate duplicates T: 19 42.193 2.348 0.871 0.912 0.944 0.389 CB 1.697 19 residues pruned to eliminate duplicates U: 14 7.807 1.848 0.339 0.406 0.846 0.538 CB 1.141 14 residues pruned to eliminate duplicates V: 38 32.424 2.192 0.555 0.597 0.838 0.703 CB 1.702 11 residues pruned to eliminate duplicates W: 14 22.654 2.083 0.517 0.911 0.923 0.692 CB 1.527 14 residues pruned to eliminate duplicates X: 43 38.804 2.216 0.538 0.621 0.929 0.738 CB 1.689 43 residues pruned to eliminate duplicates Y: 14 23.745 2.083 0.732 0.860 0.846 0.615 CA 1.586 14 residues pruned to eliminate duplicates Z: 13 7.711 1.908 0.259 0.362 0.667 0.500 CB 1.612 13 residues pruned to eliminate duplicates Z: 19 33.580 2.220 0.753 0.885 0.944 0.722 CA 1.555 19 residues pruned to eliminate duplicates Z: 46 31.024 2.108 0.651 0.506 0.778 0.622 CB 1.698 32 residues pruned to eliminate duplicates Z: 19 34.907 2.390 0.795 0.860 0.889 0.778 CA 1.587 19 residues pruned to eliminate duplicates Z: 20 17.854 1.994 0.824 0.511 0.737 0.632 CB 1.512 20 residues pruned to eliminate duplicates Z: 15 17.977 1.950 0.399 0.933 0.929 0.643 CA 1.323 15 residues pruned to eliminate duplicates Z: 21 27.680 2.195 0.564 0.869 1.000 0.850 CA 1.316 21 residues pruned to eliminate duplicates Z: 12 17.993 2.139 0.806 0.526 0.818 0.636 CA 1.674 12 residues pruned to eliminate duplicates Z: 41 35.809 2.220 0.549 0.645 0.925 0.700 CB 1.554 19 residues pruned to eliminate duplicates Z: 17 30.684 2.057 0.894 0.874 0.938 0.500 CB 1.528 17 residues pruned to eliminate duplicates Z: 24 40.133 2.254 0.811 0.740 1.000 0.783 CB 1.653 31 residues pruned to eliminate duplicates Z: 36 26.267 2.172 0.443 0.531 0.886 0.571 CB 1.552 36 residues pruned to eliminate duplicates Z: 19 33.908 2.365 0.727 0.866 0.889 0.611 CA 1.612 19 residues pruned to eliminate duplicates Z: 9 12.689 1.993 0.330 0.671 1.000 0.750 CB 1.445 Z: 52 29.446 2.156 0.452 0.542 0.843 0.706 CB 1.498 44 residues pruned to eliminate duplicates Z: 15 20.984 1.948 0.648 0.870 0.929 0.500 CA 1.373 15 residues pruned to eliminate duplicates Z: 15 21.378 2.035 0.547 0.858 0.929 0.571 CA 1.439 15 residues pruned to eliminate duplicates Z: 20 27.332 2.114 0.540 0.896 0.947 0.737 CA 1.457 20 residues pruned to eliminate duplicates Z: 10 8.467 1.822 0.527 0.484 0.889 0.778 CB 1.160 10 residues pruned to eliminate duplicates Z: 19 30.613 2.190 0.527 0.908 1.000 0.889 CA 1.532 19 residues pruned to eliminate duplicates Z: 43 34.502 2.186 0.732 0.592 0.905 0.643 CB 1.424 43 residues pruned to eliminate duplicates Z: 14 22.681 2.068 0.564 0.867 0.923 0.615 CA 1.540 14 residues pruned to eliminate duplicates Z: 19 37.756 2.383 0.694 0.889 1.000 0.889 CA 1.587 19 residues pruned to eliminate duplicates Z: 19 40.265 2.371 0.845 0.875 0.944 0.500 CA 1.671 21 residues pruned to eliminate duplicates Z: 21 24.509 1.988 0.896 0.540 0.900 0.750 CB 1.554 21 residues pruned to eliminate duplicates Z: 16 9.340 1.838 0.384 0.362 0.867 0.533 CB 1.270 16 residues pruned to eliminate duplicates Z: 15 20.641 1.829 0.603 0.948 1.000 0.571 CB 1.300 Z: 19 35.577 2.407 0.568 0.888 1.000 0.778 CA 1.601 19 residues pruned to eliminate duplicates Z: 19 38.528 2.189 0.902 0.932 1.000 0.667 CA 1.523 19 residues pruned to eliminate duplicates Z: 11 23.991 2.224 0.835 0.571 1.000 0.800 CA 1.736 11 residues pruned to eliminate duplicates Z: 46 39.099 2.179 0.706 0.605 0.889 0.756 CB 1.596 78 residues pruned to eliminate duplicates Z: 19 45.521 2.344 0.902 0.937 1.000 0.444 CB 1.675 19 residues pruned to eliminate duplicates Z: 22 21.300 2.047 0.800 0.493 0.810 0.714 CB 1.570 22 residues pruned to eliminate duplicates Z: 48 32.125 2.112 0.712 0.522 0.851 0.489 CB 1.490 48 residues pruned to eliminate duplicates Z: 32 32.909 2.176 0.748 0.664 0.839 0.581 CB 1.592 32 residues pruned to eliminate duplicates Z: 13 24.233 2.202 0.627 0.929 0.833 0.667 CB 1.640 Z: 20 27.536 2.129 0.547 0.888 0.947 0.895 CA 1.459 20 residues pruned to eliminate duplicates Z: 13 11.069 1.824 0.710 0.475 0.833 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 50 36.557 2.142 0.632 0.595 0.878 0.673 CB 1.556 50 residues pruned to eliminate duplicates Z: 10 10.678 1.893 0.572 0.558 0.889 0.778 CB 1.272 10 residues pruned to eliminate duplicates Z: 14 18.545 2.023 0.415 0.924 0.923 0.692 CA 1.366 14 residues pruned to eliminate duplicates Z: 18 32.400 2.184 0.850 0.928 0.941 0.882 CA 1.448 18 residues pruned to eliminate duplicates Z: 15 23.888 1.974 0.703 0.858 1.000 0.643 CA 1.399 14 residues pruned to eliminate duplicates Z: 19 36.044 2.169 0.805 0.933 1.000 0.722 CA 1.515 19 residues pruned to eliminate duplicates Z: 8 9.160 1.893 0.295 0.496 0.857 0.714 CB 1.655 8 residues pruned to eliminate duplicates Z: 15 21.261 1.847 0.666 0.941 1.000 0.714 CB 1.281 15 residues pruned to eliminate duplicates Z: 19 14.480 1.953 0.427 0.345 0.889 0.667 CA 1.631 19 residues pruned to eliminate duplicates Z: 22 11.386 1.999 0.306 0.376 0.762 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 9 11.840 1.822 0.804 0.914 1.000 0.625 CB 0.901 Z: 6 13.673 2.135 0.225 0.746 1.000 0.800 N 1.876 Z: 20 30.560 2.148 0.611 0.900 1.000 0.895 CA 1.447 20 residues pruned to eliminate duplicates Z: 10 17.596 2.289 0.422 0.899 1.000 0.778 CA 1.288 10 residues pruned to eliminate duplicates Z: 15 21.156 1.856 0.518 0.941 1.000 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 14 19.701 1.867 0.453 0.941 1.000 0.769 CA 1.397 14 residues pruned to eliminate duplicates Z: 44 33.753 2.160 0.639 0.569 0.884 0.674 CB 1.539 43 residues pruned to eliminate duplicates Z: 9 9.966 1.578 0.564 0.901 1.000 1.000 CA 1.019 Z: 9 7.315 1.912 0.591 0.503 0.750 0.500 CB 1.131 9 residues pruned to eliminate duplicates Z: 15 18.785 1.811 0.410 0.952 1.000 0.929 CB 1.354 15 residues pruned to eliminate duplicates Z: 19 38.960 2.181 0.996 0.885 1.000 0.722 CA 1.524 19 residues pruned to eliminate duplicates Z: 11 15.241 2.031 0.146 0.883 1.000 0.800 CB 1.496 11 residues pruned to eliminate duplicates Z: 6 5.631 1.846 -0.043 0.594 1.000 0.800 CB 1.303 6 residues pruned to eliminate duplicates Z: 43 32.332 2.153 0.738 0.528 0.857 0.595 CB 1.513 43 residues pruned to eliminate duplicates Z: 15 15.521 1.786 0.313 0.929 1.000 0.929 CA 1.238 15 residues pruned to eliminate duplicates Z: 6 8.208 2.096 -0.180 0.635 1.000 0.600 N 1.882 6 residues pruned to eliminate duplicates Z: 42 36.017 2.229 0.627 0.559 0.902 0.610 CB 1.623 44 residues pruned to eliminate duplicates Z: 74 39.108 2.076 0.433 0.568 0.945 0.575 CB 1.524 162 residues pruned to eliminate duplicates Z: 19 41.002 2.394 1.006 0.858 0.889 0.389 CA 1.667 Z: 9 10.303 1.554 0.652 0.916 1.000 1.000 CA 1.002 9 residues pruned to eliminate duplicates Z: 49 41.718 2.206 0.745 0.574 0.896 0.625 CB 1.627 19 residues pruned to eliminate duplicates Z: 19 44.756 2.347 0.895 0.873 1.000 0.556 CB 1.727 19 residues pruned to eliminate duplicates Z: 15 10.254 1.679 0.707 0.411 0.929 0.643 CB 1.130 15 residues pruned to eliminate duplicates Z: 40 35.376 2.206 0.446 0.668 0.897 0.744 CB 1.694 44 residues pruned to eliminate duplicates Z: 9 16.238 1.929 0.656 0.767 1.000 1.000 CB 1.418 Z: 14 9.431 1.950 0.070 0.511 0.846 0.615 CB 1.466 Z: 8 6.740 1.843 0.139 0.609 0.857 0.714 CB 1.277 Z: 17 29.229 2.052 1.120 0.880 0.812 0.312 N 1.498 17 residues pruned to eliminate duplicates Z: 9 6.672 1.819 0.149 0.538 0.750 0.625 CB 1.450 7 residues pruned to eliminate duplicates Z: 18 39.415 2.207 0.887 0.927 1.000 0.588 CA 1.608 18 residues pruned to eliminate duplicates Z: 10 13.113 1.814 0.559 0.897 1.000 0.556 CB 1.106 Z: 11 8.003 2.053 0.246 0.434 0.700 0.500 N 1.513 11 residues pruned to eliminate duplicates Z: 11 19.914 2.167 0.839 0.564 0.900 0.900 CB 1.650 11 residues pruned to eliminate duplicates Z: 9 10.370 1.554 0.613 0.909 1.000 0.750 CA 1.038 9 residues pruned to eliminate duplicates Z: 33 31.453 2.222 0.638 0.673 0.844 0.531 CB 1.543 33 residues pruned to eliminate duplicates Z: 45 36.541 2.152 0.691 0.590 0.864 0.705 CB 1.607 45 residues pruned to eliminate duplicates Z: 10 2.326 1.722 -0.263 0.518 0.889 0.778 CB 0.675 Z: 9 4.295 1.768 0.088 0.331 0.750 0.625 CB 1.267 Z: 14 26.547 2.065 0.678 0.933 1.000 0.538 CB 1.484 Z: 8 7.016 1.928 0.445 0.437 0.714 0.714 CB 1.422 8 residues pruned to eliminate duplicates Z: 14 18.174 1.840 0.326 0.929 1.000 0.923 CA 1.446 14 residues pruned to eliminate duplicates Z: 31 25.852 2.071 0.471 0.570 0.967 0.567 CB 1.499 26 residues pruned to eliminate duplicates Z: 7 3.552 1.827 -0.267 0.616 1.000 0.833 CB 0.971 9 residues pruned to eliminate duplicates Z: 52 34.935 2.111 0.625 0.607 0.922 0.647 CB 1.398 44 residues pruned to eliminate duplicates Z: 51 28.115 2.028 0.424 0.552 0.960 0.520 CB 1.362 89 residues pruned to eliminate duplicates Z: 16 20.923 1.820 0.554 0.917 1.000 0.667 CA 1.347 15 residues pruned to eliminate duplicates Z: 51 34.428 2.151 0.481 0.569 0.920 0.660 CB 1.554 51 residues pruned to eliminate duplicates Z: 9 3.807 1.724 -0.137 0.545 0.750 0.625 CB 1.154 Z: 15 17.168 1.959 0.210 0.915 1.000 0.929 CA 1.367 Z: 17 9.737 2.075 0.285 0.405 0.688 0.562 CA 1.467 17 residues pruned to eliminate duplicates Z: 14 19.392 1.864 0.649 0.916 0.923 0.692 CB 1.338 14 residues pruned to eliminate duplicates Z: 8 5.873 1.839 0.176 0.337 1.000 0.714 CB 1.226 Z: 35 22.919 2.053 0.326 0.562 0.912 0.647 CB 1.491 24 residues pruned to eliminate duplicates Z: 46 35.825 2.211 0.640 0.565 0.889 0.756 CB 1.555 46 residues pruned to eliminate duplicates Z: 13 17.277 1.970 0.239 0.899 1.000 0.917 CA 1.461 13 residues pruned to eliminate duplicates Z: 7 7.377 1.932 0.738 0.589 0.833 0.833 CB 0.988 Z: 10 13.762 1.996 0.574 0.761 1.000 0.889 CB 1.158 14 residues pruned to eliminate duplicates Z: 24 22.316 1.992 0.675 0.583 0.957 0.870 CB 1.346 24 residues pruned to eliminate duplicates Z: 9 8.962 1.552 0.474 0.908 1.000 0.875 CA 0.984 9 residues pruned to eliminate duplicates Z: 6 2.723 1.581 -0.081 0.495 1.000 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 20 37.588 2.166 0.945 0.905 1.000 0.632 CA 1.457 20 residues pruned to eliminate duplicates Z: 12 8.550 1.925 0.085 0.446 0.909 0.636 CA 1.435 Z: 9 15.068 1.979 0.382 0.820 1.000 1.000 CB 1.476 9 residues pruned to eliminate duplicates Z: 33 17.688 1.726 0.443 0.582 0.938 0.656 CB 1.237 42 residues pruned to eliminate duplicates Z: 28 41.098 2.160 0.774 0.748 0.963 0.519 CB 1.717 28 residues pruned to eliminate duplicates Z: 14 22.189 1.842 0.775 0.927 1.000 0.462 CB 1.320 14 residues pruned to eliminate duplicates Z: 16 26.118 1.927 0.734 0.926 0.933 0.667 CA 1.517 16 residues pruned to eliminate duplicates Z: 9 8.608 1.853 0.105 0.884 1.000 0.875 CA 1.074 6 residues pruned to eliminate duplicates Z: 9 8.906 1.541 0.419 0.890 1.000 1.000 CA 1.036 Z: 7 8.690 1.795 0.559 0.725 0.833 0.833 N 1.242 7 residues pruned to eliminate duplicates Z: 13 14.019 2.125 0.405 0.466 0.917 0.750 CB 1.532 13 residues pruned to eliminate duplicates Z: 7 7.185 1.869 0.103 0.842 1.000 1.000 CB 1.060 7 residues pruned to eliminate duplicates Z: 7 7.642 1.946 0.306 0.434 1.000 0.667 CB 1.315 6 residues pruned to eliminate duplicates Z: 13 17.484 2.006 0.777 0.502 0.917 0.667 CA 1.542 13 residues pruned to eliminate duplicates Z: 9 9.008 1.839 0.077 0.892 1.000 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 8.939 1.886 0.397 0.691 0.833 0.667 CB 0.987 Z: 22 38.139 2.324 0.674 0.820 0.952 0.952 CB 1.702 22 residues pruned to eliminate duplicates Z: 9 5.597 1.893 0.263 0.511 0.750 0.500 CB 1.091 9 residues pruned to eliminate duplicates Z: 35 40.051 2.220 0.825 0.605 0.882 0.471 CB 1.739 47 residues pruned to eliminate duplicates Z: 30 33.137 2.244 0.584 0.677 0.897 0.793 CA 1.640 30 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 12.784 1.918 0.852 0.679 0.875 0.875 CB 1.233 9 residues pruned to eliminate duplicates Z: 14 11.043 1.969 0.138 0.569 0.846 0.615 CB 1.511 12 residues pruned to eliminate duplicates Z: 11 11.501 1.915 0.536 0.603 0.900 0.800 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 11.465 1.875 0.566 0.520 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 14 13.890 2.029 0.365 0.557 0.923 0.692 CB 1.426 14 residues pruned to eliminate duplicates Z: 16 12.022 1.902 0.291 0.532 0.933 0.600 CB 1.313 16 residues pruned to eliminate duplicates Z: 13 10.011 1.954 0.255 0.525 0.833 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 14 7.253 1.961 -0.183 0.591 0.846 0.538 CB 1.360 14 residues pruned to eliminate duplicates Z: 19 14.168 1.988 0.460 0.446 0.889 0.667 CA 1.368 19 residues pruned to eliminate duplicates Z: 47 33.877 2.098 0.475 0.583 0.978 0.652 CB 1.524 81 residues pruned to eliminate duplicates Z: 22 18.395 2.077 0.616 0.439 0.810 0.619 CB 1.572 22 residues pruned to eliminate duplicates Z: 20 21.171 2.098 0.679 0.495 0.895 0.737 CB 1.549 29 residues pruned to eliminate duplicates Z: 35 31.657 2.084 0.485 0.717 0.971 0.824 CB 1.485 35 residues pruned to eliminate duplicates Z: 12 17.948 2.192 0.799 0.494 0.818 0.636 CB 1.688 12 residues pruned to eliminate duplicates Z: 12 20.858 2.169 0.841 0.501 0.909 0.727 CA 1.731 12 residues pruned to eliminate duplicates Z: 51 30.350 2.049 0.411 0.545 0.980 0.560 CB 1.449 51 residues pruned to eliminate duplicates Z: 17 11.730 2.027 0.642 0.365 0.625 0.500 CA 1.629 17 residues pruned to eliminate duplicates Z: 21 27.187 2.089 0.651 0.566 1.000 0.700 CB 1.654 21 residues pruned to eliminate duplicates Z: 23 21.312 2.082 0.670 0.468 0.864 0.545 CB 1.564 23 residues pruned to eliminate duplicates Z: 28 33.790 2.229 0.784 0.745 0.889 0.815 CB 1.478 28 residues pruned to eliminate duplicates Z: 24 39.753 2.283 0.843 0.746 0.913 0.696 CB 1.732 24 residues pruned to eliminate duplicates Z: 48 35.911 2.167 0.541 0.592 0.936 0.745 CB 1.535 48 residues pruned to eliminate duplicates Z: 40 32.918 2.213 0.610 0.560 0.897 0.744 CB 1.555 40 residues pruned to eliminate duplicates Z: 27 35.467 2.297 0.697 0.761 0.923 0.769 CB 1.533 27 residues pruned to eliminate duplicates Z: 49 35.256 2.182 0.470 0.586 0.938 0.729 CB 1.558 49 residues pruned to eliminate duplicates Z: 43 37.768 2.192 0.603 0.612 0.929 0.833 CB 1.607 43 residues pruned to eliminate duplicates Z: 24 40.324 2.285 0.865 0.756 0.957 0.739 CB 1.641 24 residues pruned to eliminate duplicates Z: 47 36.643 2.196 0.559 0.573 0.935 0.652 CB 1.574 47 residues pruned to eliminate duplicates Z: 36 34.109 2.125 0.674 0.568 0.943 0.657 CB 1.609 36 residues pruned to eliminate duplicates Z: 105 48.319 2.143 0.542 0.550 0.885 0.635 CB 1.544 132 residues pruned to eliminate duplicates Z: 6 4.687 1.876 0.117 0.427 1.000 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 35 19.085 2.031 0.231 0.473 0.941 0.647 CB 1.429 35 residues pruned to eliminate duplicates Z: 36 22.303 2.075 0.368 0.454 0.943 0.600 CB 1.476 36 residues pruned to eliminate duplicates Z: 62 38.301 2.166 0.572 0.571 0.869 0.623 CB 1.547 62 residues pruned to eliminate duplicates Z: 54 27.604 2.074 0.435 0.441 0.906 0.604 CB 1.496 55 residues pruned to eliminate duplicates Z: 24 22.044 1.951 0.425 0.815 0.913 0.696 CA 1.377 24 residues pruned to eliminate duplicates Z: 31 21.411 2.050 0.385 0.524 0.967 0.567 CB 1.391 31 residues pruned to eliminate duplicates Z: 22 19.256 2.097 0.252 0.621 0.905 0.667 CB 1.578 22 residues pruned to eliminate duplicates Z: 20 19.729 2.063 0.342 0.674 0.895 0.684 CB 1.556 20 residues pruned to eliminate duplicates Z: 30 24.828 2.078 0.413 0.549 1.000 0.655 CB 1.497 30 residues pruned to eliminate duplicates Z: 59 38.925 2.125 0.567 0.531 0.931 0.621 CB 1.600 57 residues pruned to eliminate duplicates Z: 15 23.277 1.984 0.690 0.908 0.929 0.643 CA 1.420 15 residues pruned to eliminate duplicates Z: 51 33.718 2.054 0.553 0.551 0.980 0.640 CB 1.452 51 residues pruned to eliminate duplicates Z: 39 26.021 2.027 0.364 0.587 1.000 0.579 CB 1.405 39 residues pruned to eliminate duplicates Z: 59 36.212 2.144 0.498 0.546 0.879 0.586 CB 1.610 59 residues pruned to eliminate duplicates Z: 35 22.379 2.038 0.360 0.525 0.912 0.471 CB 1.483 35 residues pruned to eliminate duplicates Z: 74 38.275 2.120 0.480 0.494 0.904 0.575 CB 1.589 74 residues pruned to eliminate duplicates Z: 38 32.108 2.056 0.658 0.653 0.946 0.676 CB 1.419 38 residues pruned to eliminate duplicates Z: 62 35.336 2.089 0.487 0.521 0.934 0.639 CB 1.527 62 residues pruned to eliminate duplicates Z: 31 22.895 2.085 0.433 0.542 0.933 0.433 CB 1.439 31 residues pruned to eliminate duplicates Z: 33 23.345 2.065 0.444 0.523 0.938 0.500 CB 1.443 33 residues pruned to eliminate duplicates Z: 16 10.447 2.013 0.268 0.255 0.933 0.400 CB 1.498 16 residues pruned to eliminate duplicates Z: 30 25.636 2.159 0.456 0.555 0.931 0.655 CB 1.541 30 residues pruned to eliminate duplicates Z: 56 23.274 2.034 0.386 0.392 0.818 0.473 CB 1.525 56 residues pruned to eliminate duplicates Z: 38 24.126 2.026 0.365 0.585 1.000 0.568 CB 1.322 38 residues pruned to eliminate duplicates Z: 36 23.399 2.031 0.484 0.480 0.971 0.600 CB 1.379 36 residues pruned to eliminate duplicates Z: 39 23.099 1.983 0.371 0.549 0.947 0.421 CB 1.387 39 residues pruned to eliminate duplicates Z: 52 31.126 2.036 0.629 0.536 0.941 0.569 CB 1.348 52 residues pruned to eliminate duplicates Z: 51 34.525 2.055 0.607 0.574 0.980 0.600 CB 1.404 51 residues pruned to eliminate duplicates Z: 13 11.126 2.043 0.370 0.349 1.000 0.750 CB 1.351 13 residues pruned to eliminate duplicates Z: 12 10.793 2.028 0.339 0.320 1.000 0.455 CB 1.462 12 residues pruned to eliminate duplicates Z: 72 38.009 2.142 0.437 0.511 0.901 0.592 CB 1.607 61 residues pruned to eliminate duplicates Z: 15 22.931 2.204 0.569 0.829 0.929 0.929 CA 1.436 15 residues pruned to eliminate duplicates Z: 28 26.680 2.156 0.586 0.571 0.852 0.519 CA 1.646 28 residues pruned to eliminate duplicates Z: 38 30.944 2.206 0.494 0.567 0.865 0.730 CB 1.673 35 residues pruned to eliminate duplicates Z: 19 35.895 2.207 0.796 0.927 1.000 0.722 CA 1.496 19 residues pruned to eliminate duplicates Z: 38 37.940 2.216 0.652 0.614 0.892 0.676 CA 1.715 14 residues pruned to eliminate duplicates Z: 18 38.623 2.246 0.853 0.932 1.000 0.765 CA 1.572 18 residues pruned to eliminate duplicates Z: 31 36.592 2.233 0.702 0.650 0.900 0.600 CB 1.698 31 residues pruned to eliminate duplicates Z: 33 40.554 2.217 0.711 0.649 0.938 0.562 CB 1.755 33 residues pruned to eliminate duplicates Z: 33 39.171 2.227 0.742 0.677 0.906 0.469 CB 1.673 33 residues pruned to eliminate duplicates Z: 37 36.495 2.181 0.729 0.612 0.861 0.444 CB 1.684 37 residues pruned to eliminate duplicates Z: 34 23.500 2.200 0.383 0.444 0.848 0.606 CA 1.679 34 residues pruned to eliminate duplicates Z: 38 31.971 2.213 0.501 0.569 0.865 0.676 CA 1.712 38 residues pruned to eliminate duplicates Z: 37 35.855 2.223 0.718 0.604 0.861 0.500 CB 1.645 37 residues pruned to eliminate duplicates Z: 30 49.119 2.279 0.922 0.700 0.966 0.655 CA 1.798 30 residues pruned to eliminate duplicates Z: 38 39.762 2.216 0.696 0.610 0.919 0.568 CB 1.705 38 residues pruned to eliminate duplicates Z: 37 34.301 2.248 0.557 0.627 0.861 0.694 CB 1.684 37 residues pruned to eliminate duplicates Z: 51 35.693 2.101 0.589 0.591 0.880 0.640 CB 1.575 51 residues pruned to eliminate duplicates Z: 37 35.343 2.239 0.537 0.648 0.861 0.722 CA 1.731 10 residues pruned to eliminate duplicates Z: 6 6.746 2.179 0.126 0.287 1.000 0.400 CA 1.563 Z: 6 6.448 1.791 0.360 0.294 1.000 0.400 CA 1.491 12 residues pruned to eliminate duplicates Z: 38 36.942 2.196 0.610 0.619 0.892 0.703 CB 1.720 38 residues pruned to eliminate duplicates Z: 35 38.891 2.213 0.770 0.653 0.882 0.588 CB 1.673 35 residues pruned to eliminate duplicates Z: 38 34.232 2.203 0.576 0.617 0.838 0.622 CB 1.733 38 residues pruned to eliminate duplicates Z: 38 28.968 2.172 0.457 0.599 0.838 0.649 CB 1.634 30 residues pruned to eliminate duplicates 6 1.990 1.686 0.174 0.217 0.600 0.600 CA 1.044 ? Z: 23 26.401 2.060 0.466 0.778 0.955 0.773 CA 1.528 23 residues pruned to eliminate duplicates Z: 42 34.553 2.201 0.536 0.611 0.902 0.634 CB 1.591 42 residues pruned to eliminate duplicates Z: 36 38.871 2.155 0.646 0.676 0.943 0.743 CB 1.670 31 residues pruned to eliminate duplicates Z: 20 27.792 2.196 0.407 0.871 0.947 0.842 CA 1.588 20 residues pruned to eliminate duplicates Z: 46 43.092 2.222 0.734 0.635 0.889 0.756 CB 1.652 38 residues pruned to eliminate duplicates Z: 22 33.034 2.261 0.636 0.788 0.952 0.857 CA 1.589 22 residues pruned to eliminate duplicates Z: 31 28.117 2.188 0.569 0.640 0.867 0.733 CB 1.515 31 residues pruned to eliminate duplicates Z: 45 37.292 2.166 0.685 0.630 0.886 0.750 CB 1.537 45 residues pruned to eliminate duplicates Z: 32 36.203 2.254 0.647 0.664 0.935 0.710 CB 1.609 32 residues pruned to eliminate duplicates Z: 28 30.709 2.278 0.670 0.739 0.852 0.815 CB 1.472 28 residues pruned to eliminate duplicates Z: 53 37.699 2.144 0.688 0.597 0.923 0.615 CB 1.426 53 residues pruned to eliminate duplicates Z: 14 9.602 1.963 0.207 0.402 0.923 0.615 CB 1.350 Z: 6 5.478 1.748 0.984 0.289 0.800 0.400 CA 1.118 6 residues pruned to eliminate duplicates Z: 36 40.089 2.254 0.676 0.632 0.943 0.714 CB 1.681 50 residues pruned to eliminate duplicates Z: 43 38.497 2.229 0.670 0.619 0.905 0.714 CB 1.577 43 residues pruned to eliminate duplicates Z: 50 36.389 2.171 0.619 0.576 0.898 0.673 CB 1.532 50 residues pruned to eliminate duplicates Z: 35 39.557 2.286 0.771 0.643 0.912 0.706 CB 1.607 35 residues pruned to eliminate duplicates Z: 40 38.058 2.224 0.759 0.613 0.923 0.641 CB 1.516 40 residues pruned to eliminate duplicates Z: 15 17.933 2.088 0.615 0.417 0.929 0.714 CA 1.669 161 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 7 D: 80 E: 36 F: 15 CC for partial structure against native data = 36.19 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.297, Contrast = 0.515, Connect. = 0.769 for dens.mod. cycle 1 = 0.297, Contrast = 0.576, Connect. = 0.791 for dens.mod. cycle 2 = 0.297, Contrast = 0.711, Connect. = 0.827 for dens.mod. cycle 3 = 0.297, Contrast = 0.722, Connect. = 0.830 for dens.mod. cycle 4 = 0.297, Contrast = 0.733, Connect. = 0.832 for dens.mod. cycle 5 = 0.297, Contrast = 0.737, Connect. = 0.833 for dens.mod. cycle 6 = 0.297, Contrast = 0.740, Connect. = 0.834 for dens.mod. cycle 7 = 0.297, Contrast = 0.742, Connect. = 0.835 for dens.mod. cycle 8 = 0.297, Contrast = 0.742, Connect. = 0.835 for dens.mod. cycle 9 = 0.297, Contrast = 0.743, Connect. = 0.836 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.33 - 3.44 - 3.01 - 2.73 - 2.53 - 2.39 - 2.27 - 2.17 - 2.08 - 2.01 0.592 0.638 0.635 0.652 0.638 0.594 0.536 0.503 0.486 0.464 0.755 0.796 0.792 0.810 0.781 0.720 0.644 0.598 0.565 0.534 N 1740 1743 1729 1750 1800 1657 1751 1740 1881 1565 Estimated mean FOM = 0.574 Pseudo-free CC = 59.50 % Best trace (cycle 1 with CC 41.36%) was saved as ./2ifx-2.0-parrot-mrncs/2ifx-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 2.4 - FFTs and peak-searches 12.4 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 384.9 - Tripeptide search 3029.6 - Chain tracing 0.0 - NCS analysis 5.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:02:25 Total time: 3435.60 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.57 Used memory is bytes: 24860168