null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:37:22 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: ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.ins Phases from ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.phi Native data from ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.hkl Listing output to ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.lst Phases output to ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.phs Poly-Ala trace output to ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 14709 Reflections read from file ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.phi 14709 Reflections read from file ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.hkl 14709 Unique data, highest resolution = 2.100 Angstroms Anisotropic scaling: intensities multiplied by 0.000529h^2 +0.000529k^2 -0.000172l^2 +0.000000kl +0.000000hl +0.000000hk 6 Reflections with d > 2.300 and 0 in range 2.300 > d > 2.100 added Density sharpening factor set to 0.60 Fourier grid = 128 x 128 x 24 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.739 = 0.300, Contrast = 0.497, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.569, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.641, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.666, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.672, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.676, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 803 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 216 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 53 34.954 2.080 0.977 0.449 0.885 0.558 CB 1.404 B: 22 25.744 1.894 0.802 0.832 0.952 0.667 CA 1.297 C: 13 19.540 2.149 1.142 0.446 0.833 0.667 CB 1.554 13 residues pruned to eliminate duplicates D: 18 34.599 2.047 0.947 0.914 1.000 0.824 CB 1.489 20 residues pruned to eliminate duplicates E: 20 32.003 1.985 0.940 0.872 0.947 0.842 CB 1.467 19 residues pruned to eliminate duplicates F: 8 17.561 1.821 0.794 0.855 1.000 0.857 N 1.498 8 residues pruned to eliminate duplicates G: 20 25.536 1.948 0.836 0.874 0.895 0.737 CB 1.332 20 residues pruned to eliminate duplicates H: 21 25.234 1.879 0.852 0.877 0.950 0.800 CB 1.240 21 residues pruned to eliminate duplicates I: 16 19.471 1.844 0.835 0.819 0.933 0.667 CB 1.207 16 residues pruned to eliminate duplicates J: 13 19.890 2.082 1.002 0.390 1.000 0.667 CB 1.547 13 residues pruned to eliminate duplicates K: 12 19.644 2.176 1.276 0.414 0.818 0.455 CB 1.600 12 residues pruned to eliminate duplicates L: 40 32.222 1.979 0.600 0.652 0.897 0.718 CB 1.576 M: 15 23.002 1.943 0.872 0.878 1.000 0.786 CB 1.226 15 residues pruned to eliminate duplicates N: 20 28.830 1.970 0.812 0.872 0.947 0.684 CA 1.425 20 residues pruned to eliminate duplicates O: 11 20.814 2.205 1.096 0.447 1.000 0.400 CB 1.503 11 residues pruned to eliminate duplicates P: 37 39.466 2.019 0.709 0.701 0.944 0.722 CA 1.681 40 residues pruned to eliminate duplicates Q: 14 23.706 1.967 0.945 0.867 1.000 0.692 CB 1.258 14 residues pruned to eliminate duplicates R: 8 15.813 1.831 0.703 0.826 1.000 0.857 N 1.446 8 residues pruned to eliminate duplicates S: 20 27.829 1.901 0.641 0.920 0.947 0.737 CA 1.522 20 residues pruned to eliminate duplicates T: 16 22.315 1.902 0.764 0.800 1.000 0.600 CB 1.322 16 residues pruned to eliminate duplicates U: 20 29.138 1.947 0.925 0.850 0.947 0.789 CB 1.395 20 residues pruned to eliminate duplicates V: 15 28.396 1.975 0.803 0.926 1.000 1.000 CA 1.495 W: 37 26.105 1.937 0.869 0.500 0.917 0.556 CB 1.312 28 residues pruned to eliminate duplicates X: 20 22.965 1.959 0.690 0.863 0.895 0.842 CB 1.305 20 residues pruned to eliminate duplicates Y: 15 30.728 1.978 0.869 0.937 1.000 0.929 CA 1.546 15 residues pruned to eliminate duplicates Z: 16 21.350 1.809 0.802 0.860 1.000 0.800 CB 1.243 16 residues pruned to eliminate duplicates Z: 16 24.552 1.918 0.656 0.903 0.933 0.867 CA 1.525 16 residues pruned to eliminate duplicates Z: 15 23.813 1.908 0.757 0.857 1.000 0.857 CB 1.399 15 residues pruned to eliminate duplicates Z: 46 34.929 1.955 0.762 0.655 0.933 0.622 CB 1.402 30 residues pruned to eliminate duplicates Z: 36 36.892 2.011 0.624 0.727 0.971 0.800 CA 1.602 36 residues pruned to eliminate duplicates Z: 18 29.428 1.934 0.803 0.881 1.000 0.882 CA 1.481 18 residues pruned to eliminate duplicates Z: 15 22.200 1.952 0.880 0.839 0.929 0.643 CB 1.301 15 residues pruned to eliminate duplicates Z: 20 32.066 1.974 0.970 0.912 1.000 0.842 CB 1.340 20 residues pruned to eliminate duplicates Z: 25 27.484 2.007 0.922 0.578 0.875 0.583 CB 1.542 25 residues pruned to eliminate duplicates Z: 10 9.645 1.669 0.872 0.776 0.556 0.444 CB 1.452 10 residues pruned to eliminate duplicates Z: 30 27.437 2.053 1.112 0.540 0.897 0.517 CB 1.260 28 residues pruned to eliminate duplicates Z: 17 35.865 2.018 0.939 0.926 1.000 0.750 CA 1.606 17 residues pruned to eliminate duplicates Z: 11 13.039 1.595 0.712 0.761 1.000 0.600 CA 1.197 11 residues pruned to eliminate duplicates Z: 15 30.152 1.973 0.849 0.927 1.000 0.786 CB 1.548 15 residues pruned to eliminate duplicates Z: 9 18.282 1.983 0.651 0.889 0.875 0.625 CA 1.624 9 residues pruned to eliminate duplicates Z: 8 22.397 1.857 1.244 0.858 1.000 0.857 N 1.496 8 residues pruned to eliminate duplicates Z: 15 32.382 1.956 1.025 0.930 1.000 0.857 CB 1.527 15 residues pruned to eliminate duplicates Z: 18 32.154 1.984 0.754 0.920 1.000 0.882 CA 1.578 18 residues pruned to eliminate duplicates Z: 21 25.609 1.915 0.710 0.879 0.950 0.800 CA 1.335 21 residues pruned to eliminate duplicates Z: 8 15.219 1.879 0.806 0.768 0.857 0.571 CB 1.560 8 residues pruned to eliminate duplicates Z: 18 31.935 1.970 0.850 0.920 1.000 0.882 CA 1.497 18 residues pruned to eliminate duplicates Z: 8 14.564 1.826 0.702 0.868 0.857 0.857 CA 1.510 8 residues pruned to eliminate duplicates Z: 9 14.906 1.826 0.728 0.883 1.000 1.000 CB 1.208 9 residues pruned to eliminate duplicates Z: 10 9.793 2.023 1.129 0.249 0.889 0.444 CB 1.138 10 residues pruned to eliminate duplicates Z: 20 22.896 1.955 0.590 0.870 0.947 0.895 CB 1.302 20 residues pruned to eliminate duplicates Z: 31 21.188 1.981 0.760 0.605 0.800 0.633 CB 1.255 31 residues pruned to eliminate duplicates Z: 9 16.134 1.923 0.749 0.861 1.000 0.875 CB 1.246 10 residues pruned to eliminate duplicates Z: 18 30.535 1.980 0.709 0.917 1.000 0.882 CA 1.544 18 residues pruned to eliminate duplicates Z: 25 25.267 2.056 0.915 0.549 0.917 0.750 CB 1.363 25 residues pruned to eliminate duplicates Z: 20 37.760 1.896 1.047 0.929 1.000 0.474 CA 1.562 19 residues pruned to eliminate duplicates Z: 14 21.445 2.001 0.784 0.835 0.923 0.846 CB 1.352 14 residues pruned to eliminate duplicates Z: 15 30.743 1.951 0.919 0.936 1.000 0.929 CA 1.528 15 residues pruned to eliminate duplicates Z: 8 19.584 1.869 1.082 0.864 1.000 0.857 CB 1.395 8 residues pruned to eliminate duplicates Z: 19 28.019 1.998 0.723 0.897 0.944 0.778 CB 1.454 19 residues pruned to eliminate duplicates Z: 18 32.578 1.955 0.809 0.927 1.000 0.706 CB 1.565 18 residues pruned to eliminate duplicates Z: 6 6.544 1.792 0.004 0.627 1.000 1.000 N 1.444 Z: 19 36.644 1.964 1.001 0.936 0.944 0.556 CB 1.621 19 residues pruned to eliminate duplicates Z: 15 28.205 1.947 0.733 0.936 1.000 0.786 CB 1.555 15 residues pruned to eliminate duplicates Z: 11 14.998 1.825 0.973 0.867 0.800 0.600 CB 1.204 12 residues pruned to eliminate duplicates Z: 19 33.163 1.961 0.909 0.928 1.000 0.944 CA 1.463 19 residues pruned to eliminate duplicates Z: 10 9.311 1.647 0.699 0.697 0.889 0.889 CB 1.042 10 residues pruned to eliminate duplicates Z: 19 34.877 1.935 0.922 0.938 1.000 0.667 CA 1.537 19 residues pruned to eliminate duplicates Z: 54 30.516 2.079 0.918 0.403 0.849 0.528 CB 1.371 54 residues pruned to eliminate duplicates Z: 7 5.873 1.635 0.676 0.742 1.000 0.833 CB 0.704 7 residues pruned to eliminate duplicates Z: 17 24.528 1.871 0.791 0.926 0.938 0.750 CA 1.369 17 residues pruned to eliminate duplicates Z: 46 31.175 1.936 0.807 0.620 0.933 0.556 CB 1.270 47 residues pruned to eliminate duplicates Z: 28 24.326 2.013 1.053 0.496 0.815 0.556 CB 1.396 28 residues pruned to eliminate duplicates Z: 16 26.713 1.861 1.172 0.869 1.000 0.467 CB 1.246 16 residues pruned to eliminate duplicates Z: 19 31.148 1.958 0.705 0.930 1.000 0.833 CA 1.538 19 residues pruned to eliminate duplicates Z: 19 24.197 1.896 0.593 0.895 1.000 0.889 CA 1.354 19 residues pruned to eliminate duplicates Z: 15 24.639 1.944 0.581 0.930 1.000 1.000 CA 1.498 15 residues pruned to eliminate duplicates Z: 19 30.397 1.880 1.029 0.886 0.889 0.444 CB 1.525 18 residues pruned to eliminate duplicates Z: 6 9.368 1.940 0.232 0.726 1.000 0.800 CA 1.430 6 residues pruned to eliminate duplicates Z: 38 30.433 1.982 0.461 0.704 0.919 0.784 CA 1.561 38 residues pruned to eliminate duplicates Z: 29 20.494 1.884 0.771 0.560 0.821 0.500 CB 1.332 29 residues pruned to eliminate duplicates Z: 15 32.909 1.939 1.070 0.937 1.000 0.857 CA 1.526 15 residues pruned to eliminate duplicates Z: 18 36.733 1.950 1.084 0.930 0.941 0.471 CB 1.629 19 residues pruned to eliminate duplicates Z: 16 27.527 1.911 0.755 0.929 1.000 0.733 CA 1.483 15 residues pruned to eliminate duplicates Z: 18 32.746 1.933 0.914 0.894 1.000 0.765 CA 1.540 18 residues pruned to eliminate duplicates Z: 31 29.093 1.929 0.734 0.641 0.933 0.700 CB 1.490 31 residues pruned to eliminate duplicates Z: 15 22.768 1.934 0.784 0.803 1.000 0.714 CB 1.354 15 residues pruned to eliminate duplicates Z: 6 6.843 1.635 0.466 0.777 0.800 0.400 CA 1.250 Z: 16 26.961 1.910 0.766 0.912 1.000 0.867 CA 1.460 16 residues pruned to eliminate duplicates Z: 16 22.511 1.861 0.817 0.770 1.000 0.733 CB 1.354 16 residues pruned to eliminate duplicates Z: 6 4.732 2.073 0.469 0.295 0.600 0.400 CB 1.457 6 residues pruned to eliminate duplicates Z: 9 20.585 1.936 0.852 0.856 0.875 0.750 O 1.711 9 residues pruned to eliminate duplicates Z: 16 22.202 1.741 1.166 0.851 0.933 0.667 CB 1.206 16 residues pruned to eliminate duplicates Z: 20 25.290 1.957 0.731 0.874 0.947 0.842 CA 1.316 20 residues pruned to eliminate duplicates Z: 38 37.074 2.008 0.731 0.705 0.919 0.622 CB 1.585 38 residues pruned to eliminate duplicates Z: 26 32.952 1.980 1.257 0.585 0.920 0.600 CB 1.477 26 residues pruned to eliminate duplicates Z: 14 6.868 1.668 0.382 0.288 0.923 0.385 CB 1.137 Z: 9 20.935 1.973 0.848 0.878 1.000 0.625 CB 1.474 9 residues pruned to eliminate duplicates Z: 19 28.712 1.920 0.727 0.925 1.000 0.889 CA 1.432 19 residues pruned to eliminate duplicates Z: 15 29.268 1.967 0.839 0.916 1.000 1.000 CA 1.528 15 residues pruned to eliminate duplicates Z: 17 8.418 1.633 0.450 0.406 0.875 0.625 CB 1.121 6 residues pruned to eliminate duplicates Z: 18 32.340 1.933 0.977 0.939 1.000 0.471 CB 1.427 18 residues pruned to eliminate duplicates Z: 13 13.770 1.991 0.847 0.444 0.917 0.500 CB 1.249 5 residues pruned to eliminate duplicates Z: 19 26.206 1.944 0.841 0.892 0.944 0.611 CB 1.313 19 residues pruned to eliminate duplicates Z: 46 35.416 1.958 0.664 0.666 0.933 0.644 CB 1.489 46 residues pruned to eliminate duplicates Z: 15 21.249 1.920 0.406 0.932 1.000 1.000 CA 1.469 15 residues pruned to eliminate duplicates Z: 16 13.254 1.736 0.347 0.658 0.933 0.533 CB 1.354 16 residues pruned to eliminate duplicates Z: 9 17.061 1.849 0.727 0.910 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates Z: 19 19.291 1.810 0.896 0.628 0.889 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 16 26.366 1.921 0.867 0.927 0.933 0.667 CA 1.426 16 residues pruned to eliminate duplicates Z: 13 10.848 2.042 0.697 0.419 0.833 0.667 CB 1.180 13 residues pruned to eliminate duplicates Z: 9 14.345 1.943 0.881 0.662 0.750 0.750 CB 1.592 9 residues pruned to eliminate duplicates Z: 9 9.275 1.702 0.318 0.792 0.875 0.375 CB 1.293 9 residues pruned to eliminate duplicates Z: 8 6.583 1.768 0.598 0.524 0.714 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 32 28.584 2.019 1.108 0.556 0.903 0.484 CB 1.265 32 residues pruned to eliminate duplicates Z: 8 6.880 1.810 0.626 0.407 0.714 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 13 16.722 2.028 1.440 0.379 0.917 0.500 CB 1.210 13 residues pruned to eliminate duplicates Z: 31 32.386 2.038 0.939 0.648 0.933 0.633 CB 1.396 31 residues pruned to eliminate duplicates Z: 19 31.169 2.013 0.906 0.911 0.944 0.722 CB 1.437 19 residues pruned to eliminate duplicates Z: 24 22.912 1.889 0.476 0.752 0.957 0.783 CA 1.431 24 residues pruned to eliminate duplicates Z: 57 35.390 2.087 0.868 0.462 0.875 0.554 CB 1.441 57 residues pruned to eliminate duplicates Z: 6 4.539 1.702 0.334 0.711 0.800 0.400 CB 0.923 6 residues pruned to eliminate duplicates Z: 17 26.614 1.862 0.894 0.904 1.000 0.750 CA 1.344 17 residues pruned to eliminate duplicates Z: 6 5.807 1.710 0.728 0.559 0.800 0.800 O 1.037 Z: 18 23.861 2.017 0.860 0.588 0.941 0.647 CB 1.507 17 residues pruned to eliminate duplicates Z: 10 14.029 1.837 0.788 0.809 1.000 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 10 10.691 1.659 0.632 0.767 0.778 0.556 N 1.335 10 residues pruned to eliminate duplicates Z: 7 5.753 1.622 0.561 0.522 0.833 0.667 CB 1.089 9 residues pruned to eliminate duplicates Z: 32 35.988 1.992 0.968 0.740 0.935 0.645 CB 1.421 32 residues pruned to eliminate duplicates Z: 9 9.328 1.727 0.617 0.834 0.875 0.500 CB 1.011 9 residues pruned to eliminate duplicates Z: 8 5.536 1.881 0.415 0.482 0.857 0.429 CB 0.933 Z: 20 24.928 1.861 1.180 0.900 0.842 0.737 CB 1.196 20 residues pruned to eliminate duplicates Z: 34 29.748 1.957 1.013 0.580 0.970 0.424 CB 1.255 34 residues pruned to eliminate duplicates Z: 16 28.670 1.885 1.125 0.931 0.933 0.667 CB 1.383 16 residues pruned to eliminate duplicates Z: 17 33.984 1.961 0.906 0.950 1.000 0.688 CA 1.568 17 residues pruned to eliminate duplicates Z: 14 26.954 2.065 1.122 0.914 1.000 0.692 CB 1.207 14 residues pruned to eliminate duplicates Z: 38 41.567 2.005 0.830 0.728 0.973 0.703 CB 1.559 37 residues pruned to eliminate duplicates Z: 15 8.706 1.651 0.988 0.244 0.786 0.357 CB 1.213 13 residues pruned to eliminate duplicates Z: 19 12.022 1.979 0.673 0.362 0.778 0.444 CB 1.276 19 residues pruned to eliminate duplicates Z: 18 35.397 1.923 1.180 0.926 0.941 0.588 CB 1.526 18 residues pruned to eliminate duplicates Z: 39 43.778 1.962 0.962 0.716 1.000 0.763 CB 1.518 55 residues pruned to eliminate duplicates Z: 38 44.948 2.008 0.892 0.734 0.973 0.730 CB 1.621 39 residues pruned to eliminate duplicates 7 1.506 1.399 -0.045 0.375 1.000 0.500 CB 0.526 ? 7 1.418 1.170 0.605 0.403 0.833 0.500 N 0.410 ? Z: 6 5.791 1.615 0.983 0.470 0.600 0.600 C 1.389 Z: 13 26.584 2.026 1.148 0.896 1.000 0.333 CB 1.263 13 residues pruned to eliminate duplicates Z: 10 13.461 1.751 0.686 0.798 0.889 0.667 CA 1.318 11 residues pruned to eliminate duplicates Z: 7 4.354 1.290 0.589 0.748 0.667 0.500 O 1.042 7 residues pruned to eliminate duplicates Z: 8 11.780 1.584 0.896 0.719 1.000 0.714 CA 1.216 10 residues pruned to eliminate duplicates Z: 32 26.078 1.872 0.816 0.529 0.903 0.613 CA 1.483 32 residues pruned to eliminate duplicates Z: 8 3.252 1.658 0.595 0.315 0.714 0.429 CB 0.798 Z: 10 7.118 1.654 0.034 0.668 1.000 0.333 CB 1.187 10 residues pruned to eliminate duplicates Z: 39 33.736 1.957 0.576 0.719 0.921 0.737 CA 1.581 39 residues pruned to eliminate duplicates Z: 36 22.913 1.951 0.820 0.499 0.886 0.571 CB 1.233 36 residues pruned to eliminate duplicates Z: 7 6.952 1.713 0.702 0.475 0.833 0.333 CB 1.198 Z: 9 5.440 1.693 0.598 0.621 0.750 0.500 CB 0.845 9 residues pruned to eliminate duplicates Z: 19 27.088 2.014 0.844 0.879 0.889 0.556 CB 1.403 19 residues pruned to eliminate duplicates Z: 11 14.519 1.990 1.210 0.445 0.800 0.800 CB 1.382 11 residues pruned to eliminate duplicates Z: 9 8.322 1.709 0.805 0.804 0.750 0.750 CB 0.975 9 residues pruned to eliminate duplicates Z: 16 25.878 1.860 1.097 0.816 1.000 0.467 CB 1.302 16 residues pruned to eliminate duplicates Z: 6 9.609 1.858 0.160 0.764 1.000 1.000 CB 1.576 6 residues pruned to eliminate duplicates Z: 15 32.408 1.951 1.081 0.945 1.000 0.500 CB 1.476 15 residues pruned to eliminate duplicates Z: 8 5.669 1.667 -0.026 0.757 0.857 0.714 CA 1.226 8 residues pruned to eliminate duplicates Z: 24 12.374 1.823 0.734 0.446 0.739 0.522 CB 1.167 24 residues pruned to eliminate duplicates Z: 18 27.942 1.876 0.712 0.904 1.000 0.882 CB 1.503 18 residues pruned to eliminate duplicates Z: 20 17.847 1.794 1.078 0.409 0.842 0.684 CB 1.434 20 residues pruned to eliminate duplicates Z: 6 10.779 1.864 1.005 0.532 1.000 0.800 CA 1.249 6 residues pruned to eliminate duplicates Z: 15 9.401 1.714 0.701 0.425 0.857 0.286 CB 1.087 15 residues pruned to eliminate duplicates 6 0.715 1.465 0.488 0.297 0.600 0.400 CB 0.307 ? Z: 14 24.525 1.993 0.918 0.916 1.000 0.923 CB 1.257 14 residues pruned to eliminate duplicates Z: 7 19.247 2.068 0.693 0.855 1.000 0.833 CB 1.656 7 residues pruned to eliminate duplicates Z: 19 21.339 1.789 0.768 0.784 0.889 0.889 CB 1.394 19 residues pruned to eliminate duplicates Z: 24 11.494 1.805 0.483 0.257 0.870 0.565 CB 1.359 24 residues pruned to eliminate duplicates Z: 14 26.318 2.098 1.188 0.901 0.923 0.462 CB 1.230 14 residues pruned to eliminate duplicates Z: 8 10.424 1.837 0.584 0.807 0.714 0.286 CB 1.451 8 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 16 B: 38 C: 99 D: 7 E: 12 CC for partial structure against native data = 40.99 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.463, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.658, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 840 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 29.364 2.065 0.733 0.848 0.947 0.684 CA 1.474 B: 79 52.105 2.051 0.934 0.633 0.923 0.551 CB 1.423 20 residues pruned to eliminate duplicates C: 15 24.930 2.067 0.795 0.831 0.929 0.786 CB 1.453 15 residues pruned to eliminate duplicates D: 17 14.287 2.067 0.933 0.289 0.750 0.625 CB 1.510 E: 34 30.937 1.982 0.691 0.594 0.909 0.606 CA 1.615 F: 17 23.434 1.845 0.853 0.916 1.000 0.938 CB 1.209 19 residues pruned to eliminate duplicates G: 13 21.311 2.339 1.189 0.359 0.833 0.667 CB 1.680 17 residues pruned to eliminate duplicates H: 20 28.637 1.994 0.940 0.812 0.947 0.737 CB 1.367 20 residues pruned to eliminate duplicates I: 13 22.769 2.248 1.206 0.407 0.917 0.500 CB 1.594 14 residues pruned to eliminate duplicates J: 76 54.972 2.056 0.952 0.652 0.933 0.573 CB 1.470 77 residues pruned to eliminate duplicates K: 20 27.284 1.960 1.105 0.796 0.895 0.684 CA 1.309 20 residues pruned to eliminate duplicates L: 15 21.124 1.994 0.901 0.862 0.857 0.643 CB 1.276 15 residues pruned to eliminate duplicates M: 8 14.767 2.117 0.457 0.851 0.857 0.571 CB 1.563 8 residues pruned to eliminate duplicates N: 9 15.634 1.825 0.683 0.847 1.000 0.875 CA 1.336 O: 15 31.397 2.073 0.781 0.933 1.000 0.857 CB 1.585 P: 9 16.187 1.797 0.702 0.841 1.000 0.750 CB 1.395 9 residues pruned to eliminate duplicates Q: 20 29.489 1.941 1.012 0.884 0.947 0.684 CB 1.322 20 residues pruned to eliminate duplicates R: 20 25.464 2.039 0.717 0.828 0.895 0.789 CA 1.405 20 residues pruned to eliminate duplicates S: 15 27.144 2.089 0.445 0.950 1.000 1.000 CA 1.657 15 residues pruned to eliminate duplicates T: 8 10.812 2.023 0.126 0.885 1.000 0.857 CB 1.295 8 residues pruned to eliminate duplicates U: 17 23.392 1.984 0.620 0.811 0.938 0.875 CA 1.481 13 residues pruned to eliminate duplicates V: 15 28.335 2.077 0.819 0.893 1.000 0.643 CA 1.439 15 residues pruned to eliminate duplicates W: 16 27.536 2.010 0.728 0.891 1.000 0.800 CA 1.472 16 residues pruned to eliminate duplicates X: 16 29.831 2.056 0.730 0.940 1.000 0.867 CB 1.504 16 residues pruned to eliminate duplicates Y: 9 8.193 1.870 0.261 0.862 0.875 0.750 CB 1.031 9 residues pruned to eliminate duplicates Z: 15 32.761 2.090 0.828 0.940 1.000 1.000 CB 1.592 15 residues pruned to eliminate duplicates Z: 16 22.785 2.015 0.415 0.932 1.000 0.933 CA 1.441 16 residues pruned to eliminate duplicates Z: 16 23.408 1.985 0.527 0.921 0.933 0.933 CA 1.504 15 residues pruned to eliminate duplicates Z: 39 36.261 2.051 0.525 0.700 0.974 0.789 CB 1.609 36 residues pruned to eliminate duplicates Z: 8 11.446 2.044 0.166 0.898 1.000 1.000 CB 1.298 8 residues pruned to eliminate duplicates Z: 19 33.973 2.002 0.907 0.904 1.000 0.500 CB 1.494 19 residues pruned to eliminate duplicates Z: 20 25.603 2.014 0.628 0.860 0.947 0.789 CA 1.391 20 residues pruned to eliminate duplicates Z: 54 34.050 2.134 0.846 0.449 0.868 0.585 CB 1.442 52 residues pruned to eliminate duplicates Z: 14 35.457 2.184 1.185 0.929 1.000 0.846 CB 1.443 14 residues pruned to eliminate duplicates Z: 19 29.026 2.033 0.580 0.920 1.000 0.833 CA 1.499 19 residues pruned to eliminate duplicates Z: 19 31.314 2.007 0.807 0.875 0.944 0.778 CB 1.568 19 residues pruned to eliminate duplicates Z: 10 10.214 1.784 0.294 0.840 0.778 0.667 CB 1.415 10 residues pruned to eliminate duplicates Z: 16 29.401 2.011 0.787 0.925 1.000 0.800 CA 1.482 17 residues pruned to eliminate duplicates Z: 8 17.107 2.056 0.714 0.852 1.000 0.857 CB 1.358 8 residues pruned to eliminate duplicates Z: 57 47.768 2.073 0.918 0.598 0.964 0.714 CB 1.516 57 residues pruned to eliminate duplicates Z: 20 26.123 1.968 0.711 0.869 0.947 0.842 CA 1.372 20 residues pruned to eliminate duplicates Z: 29 35.870 2.158 1.176 0.620 0.893 0.500 CB 1.444 29 residues pruned to eliminate duplicates Z: 10 12.597 1.784 0.627 0.774 0.778 0.444 CA 1.459 10 residues pruned to eliminate duplicates Z: 19 36.570 2.026 0.920 0.929 1.000 0.944 CA 1.551 21 residues pruned to eliminate duplicates Z: 16 23.075 2.005 0.474 0.921 1.000 1.000 CA 1.419 16 residues pruned to eliminate duplicates Z: 17 20.939 1.968 0.331 0.909 1.000 0.938 CA 1.418 17 residues pruned to eliminate duplicates Z: 6 10.120 1.942 0.475 0.746 1.000 0.800 CB 1.268 6 residues pruned to eliminate duplicates Z: 39 36.798 2.037 0.625 0.687 0.947 0.711 CA 1.604 41 residues pruned to eliminate duplicates Z: 15 27.218 2.038 0.962 0.874 0.929 0.714 CB 1.426 15 residues pruned to eliminate duplicates Z: 16 26.350 2.031 0.588 0.931 0.933 0.867 CB 1.579 16 residues pruned to eliminate duplicates Z: 16 23.305 2.026 0.365 0.945 1.000 1.000 CB 1.506 16 residues pruned to eliminate duplicates Z: 14 31.208 2.158 0.988 0.929 1.000 0.615 CB 1.412 14 residues pruned to eliminate duplicates Z: 7 7.857 2.045 -0.174 0.680 1.000 0.833 N 1.610 Z: 15 22.391 1.942 0.438 0.932 1.000 0.929 CA 1.496 15 residues pruned to eliminate duplicates Z: 19 33.844 1.976 0.914 0.950 1.000 0.333 CB 1.454 19 residues pruned to eliminate duplicates Z: 17 21.571 1.963 0.375 0.903 1.000 0.812 CA 1.424 17 residues pruned to eliminate duplicates Z: 10 13.614 1.695 0.743 0.809 0.889 0.556 CA 1.320 10 residues pruned to eliminate duplicates Z: 19 34.109 2.030 0.777 0.884 1.000 0.722 CA 1.610 19 residues pruned to eliminate duplicates Z: 14 27.924 2.108 0.940 0.894 1.000 0.692 CB 1.359 14 residues pruned to eliminate duplicates Z: 19 25.327 1.919 0.586 0.866 1.000 0.667 CA 1.437 19 residues pruned to eliminate duplicates Z: 19 31.117 1.998 0.764 0.876 1.000 0.667 CA 1.513 19 residues pruned to eliminate duplicates Z: 20 30.006 1.939 1.003 0.921 0.947 0.684 CB 1.316 20 residues pruned to eliminate duplicates Z: 17 22.360 1.980 0.472 0.923 1.000 0.875 CA 1.348 17 residues pruned to eliminate duplicates Z: 9 14.356 1.736 0.764 0.826 1.000 0.750 CB 1.251 9 residues pruned to eliminate duplicates Z: 8 5.026 1.904 0.819 0.617 0.714 0.714 CB 0.688 Z: 7 8.932 2.026 1.315 0.217 0.833 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 7 7.245 1.666 0.177 0.676 1.000 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 54 44.398 2.133 1.029 0.591 0.868 0.566 CB 1.488 54 residues pruned to eliminate duplicates Z: 8 10.705 1.881 0.313 0.857 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 9 6.087 1.945 0.860 0.517 0.750 0.625 CB 0.780 8 residues pruned to eliminate duplicates Z: 20 26.696 2.060 0.745 0.847 0.947 0.737 CA 1.335 20 residues pruned to eliminate duplicates Z: 20 31.420 1.976 0.828 0.887 0.947 0.737 CA 1.519 20 residues pruned to eliminate duplicates Z: 19 31.733 2.004 0.779 0.918 1.000 0.889 CA 1.479 19 residues pruned to eliminate duplicates Z: 7 5.695 1.624 0.102 0.632 1.000 0.667 CA 1.148 Z: 39 36.975 2.069 0.573 0.692 0.974 0.658 CB 1.588 39 residues pruned to eliminate duplicates Z: 9 12.455 1.785 0.608 0.846 1.000 0.875 CB 1.139 9 residues pruned to eliminate duplicates Z: 18 34.939 2.033 0.829 0.884 1.000 0.588 CA 1.646 18 residues pruned to eliminate duplicates Z: 18 19.878 1.790 0.667 0.765 1.000 0.824 CA 1.277 18 residues pruned to eliminate duplicates Z: 8 8.316 1.886 0.918 0.503 0.714 0.571 CB 1.213 Z: 18 24.567 1.942 0.463 0.928 1.000 0.941 CA 1.468 18 residues pruned to eliminate duplicates Z: 15 9.742 1.894 0.868 0.323 0.786 0.429 CB 1.138 Z: 57 36.148 2.173 0.867 0.470 0.857 0.607 CB 1.432 61 residues pruned to eliminate duplicates Z: 19 28.833 1.941 0.787 0.865 0.944 0.500 CB 1.520 19 residues pruned to eliminate duplicates Z: 18 33.984 2.096 0.954 0.920 0.941 0.824 CB 1.505 18 residues pruned to eliminate duplicates Z: 55 38.610 2.138 0.961 0.517 0.889 0.574 CB 1.386 56 residues pruned to eliminate duplicates Z: 52 31.239 1.951 0.576 0.590 0.941 0.725 CB 1.387 46 residues pruned to eliminate duplicates Z: 19 33.577 1.981 0.927 0.889 1.000 0.444 CB 1.492 19 residues pruned to eliminate duplicates Z: 10 8.548 1.859 0.858 0.467 0.778 0.667 CB 1.096 9 residues pruned to eliminate duplicates Z: 20 31.526 1.997 1.139 0.897 0.895 0.684 CB 1.355 20 residues pruned to eliminate duplicates Z: 19 30.084 2.035 0.869 0.855 0.944 0.722 CA 1.457 19 residues pruned to eliminate duplicates Z: 20 26.062 2.014 0.890 0.829 0.895 0.684 CB 1.322 20 residues pruned to eliminate duplicates Z: 20 28.069 1.995 0.807 0.860 0.895 0.526 CA 1.468 20 residues pruned to eliminate duplicates Z: 19 20.875 1.986 0.454 0.891 0.944 0.944 CA 1.298 19 residues pruned to eliminate duplicates Z: 8 6.132 1.889 0.015 0.510 0.857 0.714 N 1.396 8 residues pruned to eliminate duplicates Z: 15 38.568 2.065 1.185 0.951 1.000 0.643 CB 1.575 15 residues pruned to eliminate duplicates Z: 16 32.092 2.016 0.824 0.945 1.000 0.600 CA 1.559 16 residues pruned to eliminate duplicates Z: 16 28.354 1.989 0.757 0.891 1.000 0.600 CA 1.506 16 residues pruned to eliminate duplicates Z: 15 5.392 1.660 0.578 0.274 0.643 0.571 CB 1.106 15 residues pruned to eliminate duplicates Z: 7 7.900 1.857 0.659 0.490 0.833 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 17 27.340 1.917 1.002 0.859 0.875 0.625 CB 1.497 17 residues pruned to eliminate duplicates Z: 16 21.822 2.070 1.073 0.417 0.867 0.667 CB 1.652 16 residues pruned to eliminate duplicates Z: 14 8.855 1.833 0.577 0.358 0.692 0.462 CB 1.430 14 residues pruned to eliminate duplicates Z: 17 30.096 1.967 0.867 0.942 1.000 0.562 CB 1.420 17 residues pruned to eliminate duplicates Z: 90 52.969 2.054 0.799 0.629 0.921 0.584 CB 1.461 91 residues pruned to eliminate duplicates Z: 18 26.563 2.026 0.642 0.699 0.941 0.824 CA 1.716 18 residues pruned to eliminate duplicates Z: 33 33.383 2.080 1.260 0.618 0.875 0.594 CB 1.283 33 residues pruned to eliminate duplicates Z: 15 28.344 2.216 0.746 0.763 1.000 0.643 CA 1.551 15 residues pruned to eliminate duplicates Z: 18 24.026 1.894 0.951 0.724 0.882 0.647 CB 1.460 18 residues pruned to eliminate duplicates Z: 39 25.453 2.073 0.702 0.568 0.763 0.579 CB 1.436 39 residues pruned to eliminate duplicates Z: 19 25.656 2.020 0.659 0.892 0.889 0.778 CB 1.458 19 residues pruned to eliminate duplicates Z: 8 6.730 1.584 0.247 0.488 1.000 0.571 N 1.303 Z: 14 5.269 1.586 0.504 0.276 0.615 0.538 CA 1.283 Z: 11 6.782 1.834 0.352 0.496 0.800 0.400 CB 1.085 11 residues pruned to eliminate duplicates Z: 19 27.036 1.991 0.556 0.929 1.000 0.944 CA 1.440 19 residues pruned to eliminate duplicates Z: 21 18.536 2.044 0.922 0.600 0.800 0.600 CB 1.199 21 residues pruned to eliminate duplicates Z: 10 14.850 1.841 0.711 0.745 1.000 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 18 37.832 2.035 1.005 0.929 1.000 0.588 CB 1.574 18 residues pruned to eliminate duplicates Z: 40 36.009 2.030 0.627 0.683 0.923 0.744 CA 1.600 40 residues pruned to eliminate duplicates Z: 19 28.213 1.946 0.667 0.902 1.000 0.944 CA 1.462 19 residues pruned to eliminate duplicates Z: 11 4.530 1.693 0.471 0.276 0.700 0.400 CB 1.059 11 residues pruned to eliminate duplicates Z: 42 38.693 2.033 0.740 0.687 0.951 0.634 CA 1.514 42 residues pruned to eliminate duplicates Z: 55 37.033 2.195 0.785 0.501 0.889 0.648 CB 1.445 55 residues pruned to eliminate duplicates Z: 20 24.198 2.005 0.609 0.889 0.895 0.842 CA 1.385 20 residues pruned to eliminate duplicates Z: 39 32.331 2.048 0.346 0.712 0.974 0.789 CB 1.611 39 residues pruned to eliminate duplicates Z: 6 4.375 1.339 0.040 0.730 1.000 0.600 O 1.143 Z: 10 16.734 2.030 0.983 0.566 0.889 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 15 7.749 1.745 0.472 0.354 0.786 0.357 CB 1.202 15 residues pruned to eliminate duplicates Z: 16 23.163 1.971 1.093 0.695 0.867 0.467 CB 1.399 16 residues pruned to eliminate duplicates Z: 9 3.706 1.507 0.547 0.508 0.625 0.625 CB 0.893 Z: 9 18.775 1.956 0.713 0.864 1.000 0.625 CB 1.453 10 residues pruned to eliminate duplicates Z: 38 44.876 2.059 0.839 0.735 0.973 0.595 CB 1.621 51 residues pruned to eliminate duplicates Z: 12 19.005 1.974 0.774 0.627 0.909 0.727 CB 1.597 11 residues pruned to eliminate duplicates Z: 27 24.210 1.806 0.610 0.665 0.962 0.423 CB 1.457 27 residues pruned to eliminate duplicates Z: 19 32.174 2.028 0.755 0.931 0.944 0.722 CA 1.577 19 residues pruned to eliminate duplicates Z: 37 31.678 2.067 0.468 0.718 0.917 0.778 CA 1.559 37 residues pruned to eliminate duplicates Z: 6 4.181 1.792 0.500 0.277 0.800 0.200 N 1.120 6 residues pruned to eliminate duplicates Z: 9 4.804 1.517 0.159 0.359 0.875 0.375 CB 1.286 9 residues pruned to eliminate duplicates Z: 21 17.031 1.905 0.357 0.665 0.950 0.750 CA 1.331 21 residues pruned to eliminate duplicates Z: 8 11.539 1.903 0.528 0.806 0.857 0.714 CA 1.340 8 residues pruned to eliminate duplicates Z: 35 22.947 1.871 0.562 0.501 0.912 0.676 CB 1.475 35 residues pruned to eliminate duplicates Z: 19 12.239 1.963 0.687 0.276 0.833 0.500 CB 1.347 19 residues pruned to eliminate duplicates Z: 39 40.902 2.053 0.784 0.723 0.974 0.632 CB 1.521 38 residues pruned to eliminate duplicates Z: 44 30.507 2.002 0.556 0.639 0.930 0.651 CA 1.410 44 residues pruned to eliminate duplicates Z: 7 3.886 1.960 0.562 0.340 0.667 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 20 24.853 1.931 0.616 0.878 0.947 0.684 CA 1.399 20 residues pruned to eliminate duplicates Z: 17 28.075 1.899 1.084 0.796 1.000 0.562 CB 1.369 17 residues pruned to eliminate duplicates Z: 20 21.776 1.961 0.472 0.864 0.947 0.842 CA 1.339 20 residues pruned to eliminate duplicates Z: 13 20.690 2.158 0.997 0.424 1.000 0.750 CB 1.500 13 residues pruned to eliminate duplicates Z: 6 5.860 1.621 0.777 0.482 0.800 0.800 CB 1.157 Z: 6 6.737 1.519 0.587 0.779 0.800 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 15 36.160 2.081 1.352 0.926 1.000 0.643 CB 1.384 15 residues pruned to eliminate duplicates Z: 6 7.161 1.546 0.414 0.841 1.000 0.800 CB 1.093 6 residues pruned to eliminate duplicates Z: 8 4.537 1.707 -0.095 0.584 0.857 0.571 N 1.194 8 residues pruned to eliminate duplicates Z: 15 33.423 2.023 1.209 0.926 1.000 0.643 CA 1.402 15 residues pruned to eliminate duplicates Z: 65 44.524 2.076 0.796 0.573 0.922 0.641 CB 1.509 65 residues pruned to eliminate duplicates Z: 7 4.070 1.329 0.265 0.821 0.833 0.500 CB 0.898 Z: 7 6.819 1.646 0.549 0.500 0.833 0.667 CA 1.310 7 residues pruned to eliminate duplicates Z: 22 10.292 1.635 0.419 0.572 0.952 0.476 CA 0.948 22 residues pruned to eliminate duplicates Z: 43 34.778 1.988 0.635 0.632 0.929 0.714 CB 1.571 43 residues pruned to eliminate duplicates Z: 16 23.715 1.987 0.609 0.888 1.000 0.933 CA 1.380 16 residues pruned to eliminate duplicates Z: 12 24.690 2.327 0.964 0.433 1.000 0.636 CA 1.746 12 residues pruned to eliminate duplicates Z: 21 22.908 2.072 0.634 0.601 0.850 0.700 CB 1.617 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 20.732 1.963 0.472 0.863 1.000 0.750 CA 1.520 13 residues pruned to eliminate duplicates Z: 18 26.499 1.934 0.798 0.801 1.000 0.765 CB 1.421 18 residues pruned to eliminate duplicates Z: 18 24.806 1.887 0.748 0.831 0.941 0.882 CB 1.456 18 residues pruned to eliminate duplicates Z: 18 24.640 1.943 0.633 0.811 1.000 0.882 CB 1.437 18 residues pruned to eliminate duplicates Z: 18 23.460 1.914 0.752 0.766 0.941 0.824 CB 1.424 18 residues pruned to eliminate duplicates Z: 20 22.923 1.816 0.664 0.781 1.000 0.842 CB 1.359 20 residues pruned to eliminate duplicates Z: 18 31.662 1.888 1.023 0.835 1.000 0.882 CB 1.506 18 residues pruned to eliminate duplicates Z: 18 26.971 1.889 0.998 0.817 0.941 0.882 CB 1.398 18 residues pruned to eliminate duplicates Z: 55 44.457 2.011 0.970 0.679 0.907 0.537 CB 1.428 55 residues pruned to eliminate duplicates Z: 18 28.356 1.908 1.034 0.835 0.882 0.647 CB 1.505 18 residues pruned to eliminate duplicates Z: 51 40.292 1.991 0.818 0.675 0.900 0.680 CA 1.489 66 residues pruned to eliminate duplicates Z: 18 24.980 1.918 0.914 0.796 0.941 0.647 CB 1.354 Z: 16 35.236 2.067 0.905 0.940 1.000 0.867 CB 1.604 18 residues pruned to eliminate duplicates Z: 17 32.652 1.974 1.148 0.901 1.000 0.438 CA 1.374 16 residues pruned to eliminate duplicates Z: 8 7.909 1.538 0.729 0.533 1.000 0.429 CA 1.089 6 residues pruned to eliminate duplicates Z: 6 5.419 1.671 0.328 0.408 1.000 1.000 CA 1.202 6 residues pruned to eliminate duplicates Z: 38 37.863 2.069 0.516 0.737 0.973 0.757 CA 1.649 40 residues pruned to eliminate duplicates Z: 7 4.295 1.379 0.678 0.331 1.000 0.333 CB 0.912 7 residues pruned to eliminate duplicates Z: 40 37.641 2.050 0.625 0.702 0.974 0.692 CB 1.546 40 residues pruned to eliminate duplicates Z: 28 26.828 2.091 0.570 0.569 0.963 0.741 CB 1.529 28 residues pruned to eliminate duplicates Z: 40 36.046 2.050 0.527 0.705 0.974 0.744 CB 1.571 40 residues pruned to eliminate duplicates Z: 44 38.741 2.047 0.593 0.677 0.953 0.721 CB 1.615 38 residues pruned to eliminate duplicates Z: 8 18.842 2.115 0.780 0.859 0.857 0.571 CB 1.624 8 residues pruned to eliminate duplicates Z: 38 39.767 2.097 0.592 0.716 0.973 0.757 CB 1.655 38 residues pruned to eliminate duplicates Z: 41 36.086 2.031 0.531 0.682 0.975 0.725 CA 1.591 41 residues pruned to eliminate duplicates Z: 40 35.825 2.051 0.530 0.708 0.949 0.667 CB 1.595 40 residues pruned to eliminate duplicates Z: 28 26.547 2.054 0.561 0.564 0.926 0.741 CA 1.618 28 residues pruned to eliminate duplicates Z: 38 38.135 2.093 0.563 0.728 0.973 0.838 CB 1.604 38 residues pruned to eliminate duplicates Z: 40 37.150 2.029 0.593 0.691 0.974 0.821 CB 1.586 40 residues pruned to eliminate duplicates Z: 39 40.183 2.074 0.665 0.698 0.974 0.789 CB 1.618 39 residues pruned to eliminate duplicates Z: 40 36.795 2.003 0.675 0.684 0.923 0.795 CA 1.607 40 residues pruned to eliminate duplicates Z: 38 40.321 2.085 0.664 0.726 0.973 0.730 CB 1.602 38 residues pruned to eliminate duplicates Z: 38 40.940 2.064 0.634 0.734 0.973 0.757 CB 1.661 38 residues pruned to eliminate duplicates Z: 39 40.378 2.053 0.760 0.732 0.974 0.684 CB 1.510 39 residues pruned to eliminate duplicates Z: 38 38.970 2.081 0.666 0.726 0.946 0.757 CB 1.593 38 residues pruned to eliminate duplicates Z: 45 35.531 1.986 0.718 0.621 0.909 0.568 CB 1.541 45 residues pruned to eliminate duplicates Z: 38 40.402 2.073 0.698 0.716 0.973 0.676 CB 1.594 38 residues pruned to eliminate duplicates Z: 39 41.174 2.022 0.784 0.693 0.974 0.579 CB 1.595 39 residues pruned to eliminate duplicates Z: 39 39.711 2.052 0.732 0.676 0.947 0.658 CB 1.626 39 residues pruned to eliminate duplicates Z: 38 42.345 2.070 0.763 0.700 0.973 0.622 CB 1.635 38 residues pruned to eliminate duplicates Z: 39 41.903 2.055 0.810 0.708 0.974 0.658 CB 1.553 39 residues pruned to eliminate duplicates Z: 39 41.753 2.057 0.791 0.714 0.974 0.711 CB 1.555 39 residues pruned to eliminate duplicates Z: 41 40.392 1.997 0.783 0.677 0.975 0.675 CB 1.563 41 residues pruned to eliminate duplicates Z: 39 42.427 2.020 0.803 0.735 0.974 0.711 CB 1.571 39 residues pruned to eliminate duplicates Z: 39 42.456 2.072 0.798 0.730 0.974 0.711 CB 1.544 39 residues pruned to eliminate duplicates Z: 41 40.680 1.997 0.833 0.696 0.950 0.675 CB 1.547 41 residues pruned to eliminate duplicates Z: 38 45.486 2.065 0.833 0.732 0.973 0.676 CB 1.648 38 residues pruned to eliminate duplicates Z: 40 42.668 2.051 0.754 0.715 0.974 0.718 CB 1.604 40 residues pruned to eliminate duplicates Z: 54 31.757 2.121 0.853 0.473 0.830 0.660 CB 1.373 54 residues pruned to eliminate duplicates Z: 30 33.753 2.169 1.062 0.586 0.862 0.483 CB 1.497 11 residues pruned to eliminate duplicates Z: 7 8.504 1.990 1.005 0.383 0.833 0.167 CA 1.183 7 residues pruned to eliminate duplicates Z: 11 25.232 2.388 1.082 0.453 0.900 0.600 CA 1.871 11 residues pruned to eliminate duplicates Z: 20 25.252 2.158 0.982 0.473 0.895 0.632 CB 1.557 20 residues pruned to eliminate duplicates Z: 24 21.596 2.088 0.877 0.420 0.826 0.652 CB 1.513 24 residues pruned to eliminate duplicates Z: 55 37.203 2.206 0.899 0.495 0.852 0.648 CB 1.426 55 residues pruned to eliminate duplicates Z: 14 16.571 2.258 1.082 0.362 0.769 0.462 CB 1.475 14 residues pruned to eliminate duplicates Z: 36 19.477 2.073 0.859 0.344 0.743 0.457 CB 1.363 36 residues pruned to eliminate duplicates Z: 11 23.284 2.373 1.133 0.433 0.900 0.600 CB 1.733 11 residues pruned to eliminate duplicates Z: 69 41.260 2.092 0.769 0.540 0.897 0.588 CB 1.449 69 residues pruned to eliminate duplicates Z: 23 21.702 2.164 0.962 0.453 0.864 0.500 CB 1.324 23 residues pruned to eliminate duplicates Z: 7 9.304 2.131 0.242 0.686 0.833 0.833 CB 1.452 7 residues pruned to eliminate duplicates Z: 42 29.390 2.130 0.687 0.491 0.902 0.585 CB 1.428 42 residues pruned to eliminate duplicates Z: 43 31.182 2.179 0.719 0.549 0.881 0.738 CB 1.390 43 residues pruned to eliminate duplicates Z: 40 29.704 2.129 0.795 0.457 0.923 0.590 CB 1.409 40 residues pruned to eliminate duplicates Z: 55 43.067 2.210 0.910 0.513 0.944 0.685 CB 1.451 55 residues pruned to eliminate duplicates Z: 58 33.477 2.138 0.771 0.460 0.877 0.667 CB 1.391 58 residues pruned to eliminate duplicates Z: 55 35.009 2.153 0.798 0.479 0.907 0.611 CB 1.387 55 residues pruned to eliminate duplicates Z: 42 23.367 1.968 0.750 0.359 0.854 0.512 CB 1.445 42 residues pruned to eliminate duplicates Z: 53 26.000 2.054 0.812 0.467 0.808 0.596 CB 1.240 53 residues pruned to eliminate duplicates Z: 43 29.228 2.130 0.705 0.518 0.881 0.619 CB 1.385 43 residues pruned to eliminate duplicates Z: 56 38.416 2.153 0.837 0.477 0.909 0.636 CB 1.475 56 residues pruned to eliminate duplicates Z: 39 26.821 2.067 0.783 0.436 0.947 0.605 CB 1.331 29 residues pruned to eliminate duplicates Z: 17 23.427 1.987 0.750 0.747 0.938 0.750 CB 1.442 17 residues pruned to eliminate duplicates Z: 55 38.444 2.196 0.855 0.505 0.907 0.667 CB 1.409 55 residues pruned to eliminate duplicates Z: 72 34.634 2.016 0.650 0.519 0.873 0.606 CB 1.389 72 residues pruned to eliminate duplicates Z: 54 38.242 2.172 0.871 0.509 0.887 0.660 CB 1.445 54 residues pruned to eliminate duplicates Z: 34 25.308 2.027 0.777 0.557 0.909 0.545 CB 1.272 34 residues pruned to eliminate duplicates Z: 43 28.321 2.140 0.920 0.510 0.762 0.571 CB 1.382 43 residues pruned to eliminate duplicates Z: 29 28.467 2.130 0.840 0.585 0.893 0.643 CB 1.417 29 residues pruned to eliminate duplicates Z: 50 32.724 2.017 0.715 0.589 0.918 0.592 CB 1.351 50 residues pruned to eliminate duplicates Z: 79 45.847 2.114 0.742 0.565 0.897 0.577 CB 1.475 79 residues pruned to eliminate duplicates Z: 28 35.239 2.102 1.095 0.592 0.926 0.593 CB 1.523 28 residues pruned to eliminate duplicates Z: 51 33.784 1.974 0.773 0.558 0.940 0.540 CB 1.373 51 residues pruned to eliminate duplicates Z: 32 33.089 2.109 1.099 0.550 0.871 0.581 CB 1.469 32 residues pruned to eliminate duplicates Z: 48 32.307 2.096 0.886 0.543 0.830 0.511 CB 1.377 48 residues pruned to eliminate duplicates Z: 55 37.280 2.152 0.928 0.499 0.870 0.574 CB 1.406 37 residues pruned to eliminate duplicates Z: 15 23.401 1.957 1.277 0.795 0.857 0.071 CB 1.264 15 residues pruned to eliminate duplicates Z: 70 46.313 2.112 0.902 0.542 0.913 0.551 CB 1.458 70 residues pruned to eliminate duplicates Z: 9 12.259 1.863 0.720 0.590 1.000 0.750 CB 1.241 9 residues pruned to eliminate duplicates Z: 93 52.635 2.117 0.917 0.568 0.891 0.533 CB 1.421 93 residues pruned to eliminate duplicates Z: 30 34.547 2.145 1.116 0.593 0.897 0.552 CB 1.442 30 residues pruned to eliminate duplicates Z: 32 32.172 2.150 1.102 0.566 0.839 0.484 CB 1.430 32 residues pruned to eliminate duplicates Z: 29 34.182 2.156 1.074 0.621 0.893 0.393 CB 1.443 29 residues pruned to eliminate duplicates Z: 45 28.316 2.082 0.675 0.515 0.886 0.727 CB 1.360 45 residues pruned to eliminate duplicates Z: 36 27.776 2.019 0.992 0.488 0.829 0.457 CB 1.426 36 residues pruned to eliminate duplicates Z: 17 16.092 2.078 0.871 0.321 0.750 0.625 CA 1.680 17 residues pruned to eliminate duplicates Z: 61 44.934 2.034 0.772 0.626 0.950 0.700 CA 1.505 61 residues pruned to eliminate duplicates Z: 74 57.855 2.083 0.936 0.675 0.973 0.575 CB 1.469 74 residues pruned to eliminate duplicates Z: 17 22.885 2.111 1.100 0.372 0.875 0.625 CB 1.692 17 residues pruned to eliminate duplicates Z: 45 35.596 2.037 0.841 0.633 0.886 0.591 CB 1.425 45 residues pruned to eliminate duplicates Z: 63 45.703 2.069 0.943 0.595 0.887 0.500 CB 1.486 63 residues pruned to eliminate duplicates Z: 45 36.700 2.016 0.871 0.656 0.932 0.545 CB 1.363 45 residues pruned to eliminate duplicates Z: 52 45.313 2.058 0.910 0.612 0.961 0.686 CA 1.511 52 residues pruned to eliminate duplicates Z: 57 47.610 2.076 0.900 0.614 0.964 0.625 CB 1.502 57 residues pruned to eliminate duplicates Z: 60 42.178 1.981 0.874 0.568 0.949 0.559 CA 1.459 60 residues pruned to eliminate duplicates Z: 49 36.951 2.034 0.925 0.592 0.896 0.625 CB 1.393 49 residues pruned to eliminate duplicates Z: 49 35.811 2.026 0.844 0.609 0.896 0.542 CB 1.393 49 residues pruned to eliminate duplicates Z: 16 9.808 1.655 0.235 0.537 0.933 0.600 CA 1.280 16 residues pruned to eliminate duplicates Z: 67 58.078 2.099 1.011 0.658 0.970 0.652 CB 1.508 67 residues pruned to eliminate duplicates Z: 36 34.874 2.047 0.882 0.647 0.943 0.571 CB 1.415 36 residues pruned to eliminate duplicates Z: 73 46.017 2.035 0.961 0.598 0.889 0.528 CB 1.393 73 residues pruned to eliminate duplicates Z: 13 8.306 1.692 0.237 0.668 0.833 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 13 7.103 1.705 0.285 0.648 0.667 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 18 13.046 1.839 0.386 0.589 0.882 0.412 CB 1.292 18 residues pruned to eliminate duplicates Z: 68 52.291 2.092 1.010 0.636 0.910 0.507 CB 1.469 68 residues pruned to eliminate duplicates Z: 54 42.076 2.035 0.918 0.586 0.906 0.623 CA 1.505 54 residues pruned to eliminate duplicates Z: 56 41.022 2.017 0.892 0.522 0.945 0.564 CA 1.499 56 residues pruned to eliminate duplicates Z: 37 33.644 2.038 0.948 0.587 0.889 0.556 CB 1.461 37 residues pruned to eliminate duplicates Z: 48 34.772 1.992 0.592 0.689 0.957 0.660 CB 1.405 48 residues pruned to eliminate duplicates Z: 25 31.401 2.126 1.095 0.579 0.875 0.708 CB 1.525 25 residues pruned to eliminate duplicates Z: 34 36.148 2.100 0.899 0.627 0.939 0.697 CA 1.491 34 residues pruned to eliminate duplicates Z: 67 48.815 2.089 0.925 0.600 0.924 0.636 CB 1.470 67 residues pruned to eliminate duplicates Z: 74 56.097 2.069 0.944 0.663 0.945 0.562 CB 1.485 74 residues pruned to eliminate duplicates Z: 27 34.301 2.100 1.154 0.580 0.923 0.615 CB 1.492 27 residues pruned to eliminate duplicates Z: 34 29.867 2.047 0.782 0.622 0.879 0.727 CB 1.446 34 residues pruned to eliminate duplicates Z: 22 37.491 2.244 1.122 0.680 0.905 0.667 CA 1.610 22 residues pruned to eliminate duplicates Z: 53 46.180 2.087 0.861 0.600 0.981 0.538 CB 1.529 53 residues pruned to eliminate duplicates Z: 31 37.864 2.112 0.877 0.666 0.967 0.700 CA 1.548 31 residues pruned to eliminate duplicates Z: 31 36.583 2.124 0.785 0.677 0.967 0.667 CB 1.549 31 residues pruned to eliminate duplicates Z: 32 36.522 2.137 0.846 0.658 0.935 0.710 CB 1.536 32 residues pruned to eliminate duplicates Z: 57 39.912 1.995 0.819 0.549 0.946 0.518 CA 1.480 57 residues pruned to eliminate duplicates Z: 64 50.509 2.060 0.968 0.612 0.937 0.524 CA 1.508 64 residues pruned to eliminate duplicates Z: 43 41.350 2.030 0.839 0.694 0.976 0.667 CB 1.467 43 residues pruned to eliminate duplicates Z: 27 36.850 2.159 1.231 0.635 0.885 0.538 CB 1.494 27 residues pruned to eliminate duplicates Z: 54 48.590 2.065 1.030 0.603 0.962 0.679 CB 1.500 54 residues pruned to eliminate duplicates Z: 59 48.770 2.098 0.899 0.634 0.931 0.690 CA 1.522 59 residues pruned to eliminate duplicates Z: 31 37.926 2.122 0.920 0.681 0.933 0.733 CA 1.542 31 residues pruned to eliminate duplicates Z: 41 36.569 2.047 0.647 0.712 0.950 0.700 CB 1.490 41 residues pruned to eliminate duplicates Z: 62 42.698 2.010 0.860 0.592 0.902 0.623 CA 1.485 62 residues pruned to eliminate duplicates Z: 17 23.777 2.098 0.913 0.635 0.875 0.812 CB 1.492 17 residues pruned to eliminate duplicates Z: 31 33.307 2.080 0.898 0.658 0.900 0.700 CA 1.478 31 residues pruned to eliminate duplicates Z: 31 41.209 2.142 0.954 0.684 0.967 0.600 CA 1.571 31 residues pruned to eliminate duplicates Z: 34 29.117 2.026 0.701 0.571 0.909 0.636 CB 1.510 34 residues pruned to eliminate duplicates Z: 74 54.149 2.065 0.915 0.659 0.959 0.644 CB 1.441 74 residues pruned to eliminate duplicates Z: 33 35.816 2.102 0.934 0.617 0.938 0.719 CB 1.486 33 residues pruned to eliminate duplicates Z: 8 5.961 1.727 0.693 0.426 0.714 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 7 11.668 1.882 1.062 0.526 0.833 0.333 CB 1.435 7 residues pruned to eliminate duplicates Z: 8 8.081 1.800 1.206 0.442 0.714 0.286 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 6.660 1.440 0.685 0.842 1.000 0.667 CB 0.835 7 residues pruned to eliminate duplicates Z: 9 8.576 1.664 0.602 0.504 0.875 0.500 CB 1.295 9 residues pruned to eliminate duplicates Z: 17 9.833 1.752 0.760 0.269 0.812 0.438 CA 1.276 16 residues pruned to eliminate duplicates Z: 7 6.654 1.589 0.609 0.783 1.000 0.833 CB 0.828 7 residues pruned to eliminate duplicates Z: 23 7.346 1.790 0.701 0.140 0.727 0.364 CB 1.106 23 residues pruned to eliminate duplicates Z: 12 8.917 1.684 0.670 0.416 0.818 0.455 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 7.967 1.736 0.987 0.425 1.000 0.200 CA 1.117 7 residues pruned to eliminate duplicates 175 residues left after pruning, divided into chains as follows: A: 17 B: 99 C: 46 D: 13 CC for partial structure against native data = 43.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.477, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.687, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 833 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 24.368 2.024 0.866 0.931 1.000 0.923 CB 1.251 B: 22 24.109 1.881 0.846 0.827 0.905 0.571 CB 1.262 C: 33 26.734 2.028 0.699 0.611 0.875 0.562 CB 1.411 25 residues pruned to eliminate duplicates D: 36 30.679 2.115 1.092 0.576 0.857 0.486 CB 1.270 17 residues pruned to eliminate duplicates E: 14 32.498 2.177 1.074 0.906 1.000 0.538 CB 1.420 13 residues pruned to eliminate duplicates F: 37 28.367 1.999 0.431 0.613 0.972 0.750 CB 1.528 G: 20 29.244 1.965 0.993 0.880 0.895 0.737 CB 1.388 20 residues pruned to eliminate duplicates H: 17 23.443 1.929 0.607 0.854 1.000 0.750 CB 1.396 17 residues pruned to eliminate duplicates I: 74 41.834 2.056 0.779 0.506 0.945 0.603 CB 1.407 28 residues pruned to eliminate duplicates J: 93 55.586 2.120 0.835 0.570 0.946 0.598 CB 1.472 91 residues pruned to eliminate duplicates K: 20 28.862 1.996 0.880 0.861 0.947 0.632 CB 1.368 20 residues pruned to eliminate duplicates L: 9 14.109 1.824 0.928 0.813 1.000 0.875 CB 1.081 9 residues pruned to eliminate duplicates M: 47 35.287 2.145 0.836 0.538 0.891 0.652 CB 1.428 47 residues pruned to eliminate duplicates N: 20 27.224 2.022 0.736 0.832 0.947 0.737 CA 1.410 20 residues pruned to eliminate duplicates O: 16 25.961 2.029 0.543 0.926 1.000 0.933 CA 1.502 P: 19 27.064 2.016 0.842 0.870 0.889 0.611 CB 1.411 19 residues pruned to eliminate duplicates Q: 15 21.723 2.038 0.363 0.933 1.000 0.929 CA 1.459 15 residues pruned to eliminate duplicates R: 8 11.933 1.888 0.306 0.876 1.000 0.857 CB 1.330 8 residues pruned to eliminate duplicates S: 9 17.195 1.965 0.645 0.821 1.000 0.625 CA 1.424 T: 17 29.036 1.951 0.877 0.875 1.000 0.500 CA 1.442 16 residues pruned to eliminate duplicates U: 36 32.662 2.007 0.627 0.672 0.914 0.686 CA 1.578 37 residues pruned to eliminate duplicates V: 23 37.093 2.108 1.308 0.663 0.909 0.500 CB 1.537 23 residues pruned to eliminate duplicates W: 20 25.982 1.951 0.498 0.911 0.947 0.895 CA 1.526 20 residues pruned to eliminate duplicates X: 10 12.748 1.835 0.554 0.724 0.889 0.667 CB 1.370 10 residues pruned to eliminate duplicates Y: 9 13.244 1.818 0.519 0.912 1.000 1.000 CB 1.201 9 residues pruned to eliminate duplicates Z: 8 12.634 1.995 0.582 0.805 0.714 0.429 CA 1.623 8 residues pruned to eliminate duplicates Z: 10 12.466 1.757 0.853 0.786 0.778 0.556 CA 1.277 10 residues pruned to eliminate duplicates Z: 15 31.699 2.048 1.244 0.913 1.000 0.571 CB 1.304 15 residues pruned to eliminate duplicates Z: 40 35.491 2.037 0.575 0.670 0.949 0.718 CA 1.595 36 residues pruned to eliminate duplicates Z: 14 29.160 2.134 0.961 0.897 0.923 0.615 CB 1.499 14 residues pruned to eliminate duplicates Z: 19 34.280 1.996 0.851 0.931 1.000 0.500 CB 1.529 22 residues pruned to eliminate duplicates Z: 8 12.252 1.945 0.526 0.836 0.857 0.857 CA 1.362 8 residues pruned to eliminate duplicates Z: 15 27.220 2.065 0.734 0.875 0.929 0.714 CA 1.591 16 residues pruned to eliminate duplicates Z: 15 24.791 2.011 0.520 0.942 1.000 0.929 CA 1.503 15 residues pruned to eliminate duplicates Z: 19 31.471 1.952 1.018 0.906 0.889 0.556 CB 1.507 19 residues pruned to eliminate duplicates Z: 17 27.039 2.000 0.702 0.908 1.000 0.875 CA 1.411 16 residues pruned to eliminate duplicates Z: 16 28.725 2.001 1.058 0.911 1.000 0.733 CB 1.277 16 residues pruned to eliminate duplicates Z: 15 31.915 2.067 1.143 0.859 0.929 0.571 CB 1.526 15 residues pruned to eliminate duplicates Z: 20 32.978 2.055 0.848 0.887 1.000 0.737 CA 1.436 20 residues pruned to eliminate duplicates Z: 19 33.213 2.004 0.863 0.888 0.944 0.667 CA 1.600 19 residues pruned to eliminate duplicates Z: 20 24.573 1.975 0.708 0.878 0.947 0.842 CB 1.281 20 residues pruned to eliminate duplicates Z: 19 37.287 2.012 0.902 0.942 1.000 0.778 CA 1.593 19 residues pruned to eliminate duplicates Z: 10 14.679 1.867 0.480 0.789 1.000 0.889 CA 1.374 10 residues pruned to eliminate duplicates Z: 37 30.197 2.032 1.012 0.510 0.861 0.444 CB 1.415 37 residues pruned to eliminate duplicates Z: 74 53.964 2.062 0.926 0.675 0.945 0.589 CB 1.431 77 residues pruned to eliminate duplicates Z: 8 17.447 2.018 0.726 0.884 0.857 0.714 CA 1.596 8 residues pruned to eliminate duplicates Z: 19 36.292 2.010 0.912 0.929 1.000 0.444 CB 1.558 19 residues pruned to eliminate duplicates Z: 15 19.239 2.105 0.805 0.423 0.929 0.643 CB 1.579 15 residues pruned to eliminate duplicates Z: 20 30.708 1.934 0.658 0.936 1.000 0.895 CA 1.529 20 residues pruned to eliminate duplicates Z: 19 38.067 2.020 0.965 0.926 1.000 0.667 CA 1.585 19 residues pruned to eliminate duplicates Z: 17 24.408 1.988 0.509 0.883 1.000 0.875 CA 1.470 17 residues pruned to eliminate duplicates Z: 7 6.398 1.770 0.576 0.719 0.833 0.500 CB 0.922 Z: 16 25.837 2.021 0.520 0.925 1.000 0.733 CB 1.524 16 residues pruned to eliminate duplicates Z: 9 12.440 1.796 0.556 0.856 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 19 32.927 2.003 0.706 0.934 1.000 0.778 CA 1.584 19 residues pruned to eliminate duplicates Z: 14 33.876 2.184 1.144 0.929 1.000 0.615 CB 1.405 21 residues pruned to eliminate duplicates Z: 10 18.002 1.960 0.496 0.895 1.000 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 20 26.975 1.949 0.568 0.914 1.000 0.895 CA 1.433 20 residues pruned to eliminate duplicates Z: 73 40.585 2.092 0.729 0.543 0.889 0.667 CB 1.427 44 residues pruned to eliminate duplicates Z: 19 25.432 2.012 0.708 0.885 0.889 0.833 CB 1.417 19 residues pruned to eliminate duplicates Z: 12 18.109 1.909 0.607 0.872 0.909 0.727 CB 1.427 12 residues pruned to eliminate duplicates Z: 45 32.013 1.991 0.485 0.636 0.909 0.682 CA 1.579 45 residues pruned to eliminate duplicates Z: 19 28.266 1.951 0.704 0.889 0.944 0.778 CA 1.528 19 residues pruned to eliminate duplicates Z: 52 28.621 1.915 0.466 0.582 0.902 0.627 CB 1.464 52 residues pruned to eliminate duplicates Z: 14 6.656 1.743 0.395 0.444 0.769 0.538 CB 1.045 Z: 16 24.569 1.956 0.751 0.867 1.000 0.933 CB 1.355 16 residues pruned to eliminate duplicates Z: 19 26.088 1.996 0.540 0.935 1.000 1.000 CA 1.393 19 residues pruned to eliminate duplicates Z: 53 33.623 2.011 0.756 0.589 0.885 0.538 CB 1.371 53 residues pruned to eliminate duplicates Z: 9 8.854 1.827 0.628 0.426 0.875 0.375 CB 1.299 10 residues pruned to eliminate duplicates Z: 7 5.864 1.812 0.796 0.525 0.667 0.667 N 1.076 Z: 7 9.504 1.926 0.692 0.273 1.000 0.500 CA 1.540 8 residues pruned to eliminate duplicates Z: 38 40.150 2.055 0.683 0.710 0.973 0.730 CB 1.621 39 residues pruned to eliminate duplicates Z: 20 27.439 1.954 0.866 0.899 0.947 0.737 CB 1.302 20 residues pruned to eliminate duplicates Z: 10 5.689 1.851 0.636 0.334 0.667 0.333 CB 1.127 10 residues pruned to eliminate duplicates Z: 20 27.817 1.986 0.916 0.857 0.895 0.579 CB 1.381 20 residues pruned to eliminate duplicates Z: 18 24.114 2.046 0.600 0.858 0.941 0.882 CB 1.398 18 residues pruned to eliminate duplicates Z: 15 25.965 2.002 0.882 0.915 1.000 0.929 CB 1.302 15 residues pruned to eliminate duplicates Z: 8 3.644 1.840 0.697 0.303 0.714 0.571 CB 0.769 Z: 19 29.276 2.065 0.714 0.875 0.944 0.778 CB 1.501 19 residues pruned to eliminate duplicates Z: 19 37.971 1.995 1.005 0.921 1.000 0.500 CB 1.575 19 residues pruned to eliminate duplicates Z: 42 28.260 1.972 0.409 0.636 0.902 0.659 CA 1.550 42 residues pruned to eliminate duplicates Z: 8 15.473 1.922 0.658 0.808 1.000 0.857 N 1.404 8 residues pruned to eliminate duplicates Z: 16 22.435 2.012 0.420 0.889 1.000 0.800 CA 1.460 16 residues pruned to eliminate duplicates Z: 101 51.699 2.111 0.752 0.574 0.890 0.630 CB 1.462 101 residues pruned to eliminate duplicates Z: 48 40.453 2.023 0.860 0.650 0.915 0.702 CB 1.491 48 residues pruned to eliminate duplicates Z: 20 27.934 1.970 0.564 0.909 1.000 0.895 CA 1.476 19 residues pruned to eliminate duplicates Z: 17 28.174 1.938 0.905 0.915 0.938 0.875 CB 1.438 17 residues pruned to eliminate duplicates Z: 6 9.879 1.593 0.756 0.806 1.000 0.600 CB 1.209 Z: 19 33.162 1.980 0.854 0.935 1.000 0.722 CA 1.484 19 residues pruned to eliminate duplicates Z: 8 7.475 1.584 0.470 0.729 1.000 0.714 CA 0.988 8 residues pruned to eliminate duplicates Z: 30 30.232 2.088 1.174 0.631 0.862 0.552 CB 1.269 30 residues pruned to eliminate duplicates Z: 35 24.429 1.887 0.670 0.523 0.912 0.676 CB 1.425 35 residues pruned to eliminate duplicates Z: 16 31.494 2.047 0.849 0.917 1.000 0.867 CB 1.516 16 residues pruned to eliminate duplicates Z: 9 5.398 1.733 0.955 0.357 0.750 0.625 CB 0.876 6 residues pruned to eliminate duplicates Z: 18 23.821 2.078 0.548 0.673 0.941 0.765 CB 1.628 18 residues pruned to eliminate duplicates Z: 9 13.949 1.757 0.615 0.836 1.000 0.750 CB 1.301 9 residues pruned to eliminate duplicates Z: 41 35.033 2.022 0.632 0.662 0.950 0.700 CA 1.522 41 residues pruned to eliminate duplicates Z: 56 38.185 2.032 0.802 0.602 0.909 0.527 CB 1.403 56 residues pruned to eliminate duplicates Z: 52 37.519 1.936 0.782 0.650 0.941 0.706 CB 1.407 52 residues pruned to eliminate duplicates Z: 24 16.113 1.822 0.366 0.538 0.957 0.783 CB 1.359 24 residues pruned to eliminate duplicates Z: 71 38.197 2.076 0.638 0.546 0.929 0.714 CB 1.382 73 residues pruned to eliminate duplicates Z: 9 14.079 1.925 0.375 0.828 1.000 0.625 CA 1.416 9 residues pruned to eliminate duplicates Z: 19 22.022 1.976 0.335 0.930 1.000 0.944 CA 1.376 19 residues pruned to eliminate duplicates Z: 10 15.068 1.819 1.242 0.576 0.778 0.667 N 1.471 10 residues pruned to eliminate duplicates Z: 41 33.018 1.997 0.664 0.623 0.925 0.650 CB 1.512 41 residues pruned to eliminate duplicates Z: 20 30.727 2.001 0.852 0.897 0.947 0.737 CA 1.438 20 residues pruned to eliminate duplicates Z: 10 10.336 1.698 0.463 0.805 0.778 0.444 O 1.367 10 residues pruned to eliminate duplicates Z: 16 23.069 2.004 0.487 0.920 1.000 1.000 CA 1.408 16 residues pruned to eliminate duplicates Z: 9 20.121 1.968 0.756 0.880 1.000 0.625 CB 1.492 9 residues pruned to eliminate duplicates Z: 7 7.204 1.494 1.052 0.377 1.000 0.667 CA 1.094 7 residues pruned to eliminate duplicates Z: 39 41.272 2.013 0.779 0.718 0.974 0.658 CB 1.577 37 residues pruned to eliminate duplicates Z: 7 10.205 1.901 0.953 0.705 0.833 0.833 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 2.210 1.462 0.851 0.298 0.800 0.400 CB 0.572 Z: 39 30.467 2.013 0.376 0.688 0.974 0.737 CA 1.543 39 residues pruned to eliminate duplicates Z: 19 29.130 2.034 0.629 0.883 1.000 0.667 CB 1.498 19 residues pruned to eliminate duplicates Z: 17 8.659 1.853 0.434 0.294 0.812 0.562 CB 1.263 17 residues pruned to eliminate duplicates Z: 16 30.714 2.021 0.835 0.906 1.000 0.800 CA 1.521 16 residues pruned to eliminate duplicates Z: 8 5.943 1.792 0.005 0.590 0.857 0.571 N 1.335 Z: 7 16.959 2.138 0.867 0.780 0.833 0.833 CA 1.625 7 residues pruned to eliminate duplicates Z: 9 15.257 2.078 0.960 0.426 0.875 0.375 CB 1.635 9 residues pruned to eliminate duplicates Z: 16 23.545 1.943 0.538 0.888 1.000 0.800 CA 1.466 16 residues pruned to eliminate duplicates Z: 10 16.123 1.808 0.742 0.834 1.000 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 3.125 1.525 -0.016 0.738 0.800 0.800 CB 0.941 6 residues pruned to eliminate duplicates Z: 14 23.373 2.118 0.815 0.832 0.923 0.692 CB 1.372 14 residues pruned to eliminate duplicates Z: 7 5.257 1.710 0.598 0.657 1.000 0.667 CB 0.679 Z: 16 29.414 1.974 0.845 0.895 1.000 0.667 CA 1.495 16 residues pruned to eliminate duplicates Z: 9 14.307 1.937 0.421 0.791 1.000 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 25 23.762 2.174 0.673 0.487 0.917 0.625 CB 1.474 25 residues pruned to eliminate duplicates Z: 7 9.614 1.774 0.762 0.650 0.833 0.667 CB 1.311 7 residues pruned to eliminate duplicates Z: 20 30.794 1.985 0.926 0.910 0.947 0.789 CB 1.384 20 residues pruned to eliminate duplicates Z: 39 31.099 2.021 0.387 0.705 0.947 0.763 CA 1.577 39 residues pruned to eliminate duplicates Z: 19 27.502 2.093 1.254 0.729 0.889 0.222 CB 1.257 19 residues pruned to eliminate duplicates Z: 27 38.102 2.114 1.268 0.674 0.923 0.500 CB 1.438 27 residues pruned to eliminate duplicates 8 1.576 1.315 0.432 0.245 0.571 0.286 CA 0.743 ? Z: 16 25.926 1.933 0.826 0.897 1.000 0.533 CB 1.358 16 residues pruned to eliminate duplicates Z: 21 15.653 1.897 0.812 0.377 0.850 0.600 CB 1.366 21 residues pruned to eliminate duplicates Z: 10 3.378 1.528 0.253 0.245 0.778 0.222 CA 1.015 10 residues pruned to eliminate duplicates Z: 7 2.797 1.895 -0.301 0.553 0.833 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 42 38.552 2.028 0.844 0.711 0.878 0.610 CB 1.515 42 residues pruned to eliminate duplicates Z: 11 6.693 1.644 0.318 0.364 0.900 0.400 CB 1.256 11 residues pruned to eliminate duplicates Z: 33 22.755 2.082 0.759 0.436 0.812 0.438 CB 1.444 33 residues pruned to eliminate duplicates Z: 6 2.596 1.455 0.288 0.658 1.000 1.000 N 0.535 Z: 9 14.665 1.945 0.581 0.828 0.875 0.625 CA 1.451 9 residues pruned to eliminate duplicates Z: 10 15.863 1.875 0.983 0.797 1.000 0.556 CA 1.096 10 residues pruned to eliminate duplicates Z: 9 7.407 1.704 0.545 0.468 0.875 0.625 N 1.174 Z: 9 16.978 1.941 0.746 0.887 1.000 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 12.339 1.880 0.738 0.712 1.000 0.600 N 1.394 Z: 83 43.149 1.991 0.702 0.574 0.927 0.671 CB 1.413 83 residues pruned to eliminate duplicates Z: 6 8.666 1.531 0.558 0.840 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 13 5.889 1.651 0.561 0.310 0.667 0.417 CB 1.221 13 residues pruned to eliminate duplicates Z: 33 15.968 1.714 0.542 0.518 0.844 0.562 CB 1.243 33 residues pruned to eliminate duplicates Z: 15 30.396 2.103 0.984 0.917 1.000 0.571 CB 1.374 15 residues pruned to eliminate duplicates Z: 7 11.642 1.838 0.625 0.828 1.000 1.000 CB 1.198 7 residues pruned to eliminate duplicates Z: 11 9.010 1.727 0.483 0.480 0.900 0.500 CA 1.262 8 residues pruned to eliminate duplicates Z: 23 19.107 1.945 0.503 0.554 0.955 0.682 CB 1.385 23 residues pruned to eliminate duplicates Z: 8 9.518 1.830 0.329 0.621 1.000 0.857 CB 1.321 Using tripeptides from previous cycle as seeds Z: 16 25.467 2.005 0.516 0.895 1.000 0.800 CB 1.551 16 residues pruned to eliminate duplicates Z: 16 26.100 2.047 0.477 0.909 1.000 0.867 CB 1.582 16 residues pruned to eliminate duplicates Z: 19 26.414 1.912 0.835 0.791 1.000 0.667 CB 1.375 19 residues pruned to eliminate duplicates Z: 18 21.901 1.881 0.710 0.765 0.941 0.765 CB 1.386 18 residues pruned to eliminate duplicates Z: 18 25.170 1.947 0.869 0.808 0.941 0.706 CB 1.363 18 residues pruned to eliminate duplicates Z: 18 25.839 1.971 0.795 0.783 0.882 0.471 CB 1.564 18 residues pruned to eliminate duplicates Z: 16 32.889 2.033 0.917 0.926 1.000 0.667 CB 1.527 16 residues pruned to eliminate duplicates Z: 19 28.018 1.891 0.994 0.780 0.944 0.556 CB 1.449 18 residues pruned to eliminate duplicates Z: 17 31.995 2.004 0.880 0.920 1.000 0.438 CB 1.495 17 residues pruned to eliminate duplicates Z: 18 26.545 1.909 1.017 0.809 0.941 0.471 CB 1.357 18 residues pruned to eliminate duplicates Z: 19 25.568 1.943 0.969 0.744 0.944 0.722 CB 1.341 19 residues pruned to eliminate duplicates Z: 17 34.166 1.956 1.175 0.844 1.000 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 17 33.448 1.962 1.092 0.877 1.000 0.500 CB 1.480 17 residues pruned to eliminate duplicates Z: 18 24.805 1.876 0.992 0.811 0.941 0.471 CB 1.304 18 residues pruned to eliminate duplicates Z: 19 24.953 1.834 0.947 0.797 0.944 0.778 CA 1.345 19 residues pruned to eliminate duplicates Z: 56 38.028 2.142 0.812 0.487 0.891 0.691 CB 1.502 56 residues pruned to eliminate duplicates Z: 75 34.687 2.048 0.736 0.480 0.851 0.595 CB 1.359 75 residues pruned to eliminate duplicates Z: 14 19.100 2.250 0.906 0.365 0.923 0.538 CB 1.548 14 residues pruned to eliminate duplicates Z: 13 19.954 2.275 0.891 0.385 0.917 0.667 CB 1.650 13 residues pruned to eliminate duplicates Z: 44 32.965 2.167 0.792 0.502 0.884 0.674 CB 1.462 44 residues pruned to eliminate duplicates Z: 71 40.740 2.116 0.717 0.533 0.886 0.643 CB 1.464 71 residues pruned to eliminate duplicates Z: 55 35.372 2.212 0.741 0.480 0.870 0.630 CB 1.465 55 residues pruned to eliminate duplicates Z: 13 21.824 2.345 1.115 0.389 0.833 0.667 CB 1.715 13 residues pruned to eliminate duplicates Z: 13 18.814 2.282 0.922 0.395 0.917 0.500 CB 1.509 13 residues pruned to eliminate duplicates Z: 100 54.303 2.126 0.761 0.586 0.919 0.667 CB 1.461 100 residues pruned to eliminate duplicates Z: 92 53.322 2.148 0.782 0.572 0.934 0.681 CB 1.458 92 residues pruned to eliminate duplicates Z: 102 53.880 2.107 0.756 0.581 0.921 0.634 CB 1.455 102 residues pruned to eliminate duplicates Z: 59 34.390 2.160 0.671 0.458 0.879 0.638 CB 1.485 59 residues pruned to eliminate duplicates Z: 100 48.483 2.106 0.594 0.559 0.909 0.687 CB 1.509 100 residues pruned to eliminate duplicates Z: 30 20.965 2.169 0.797 0.355 0.759 0.586 CB 1.540 30 residues pruned to eliminate duplicates Z: 57 35.728 2.169 0.680 0.459 0.929 0.607 CB 1.471 57 residues pruned to eliminate duplicates Z: 69 41.000 2.121 0.637 0.524 0.956 0.706 CB 1.463 69 residues pruned to eliminate duplicates Z: 41 34.854 2.191 0.795 0.520 0.900 0.675 CB 1.526 41 residues pruned to eliminate duplicates Z: 50 28.378 2.138 0.590 0.481 0.857 0.592 CB 1.418 50 residues pruned to eliminate duplicates Z: 72 39.767 2.073 0.673 0.546 0.915 0.718 CB 1.421 72 residues pruned to eliminate duplicates Z: 71 43.171 2.118 0.700 0.551 0.929 0.671 CB 1.469 71 residues pruned to eliminate duplicates Z: 58 40.170 2.144 0.909 0.474 0.895 0.649 CB 1.492 64 residues pruned to eliminate duplicates Z: 6 4.514 1.946 0.613 0.239 0.800 0.400 CA 1.089 6 residues pruned to eliminate duplicates Z: 100 57.805 2.131 0.780 0.583 0.929 0.687 CB 1.522 100 residues pruned to eliminate duplicates Z: 101 55.639 2.117 0.813 0.584 0.910 0.630 CB 1.470 101 residues pruned to eliminate duplicates Z: 57 35.328 2.075 0.542 0.607 0.946 0.696 CB 1.408 57 residues pruned to eliminate duplicates Z: 99 59.198 2.139 0.826 0.592 0.939 0.684 CB 1.494 99 residues pruned to eliminate duplicates Z: 81 44.486 2.094 0.689 0.596 0.875 0.625 CB 1.466 81 residues pruned to eliminate duplicates Z: 102 57.998 2.111 0.844 0.588 0.911 0.683 CB 1.496 102 residues pruned to eliminate duplicates Z: 55 35.830 2.227 0.631 0.484 0.926 0.593 CB 1.473 55 residues pruned to eliminate duplicates Z: 42 32.162 2.163 0.877 0.537 0.829 0.537 CB 1.439 42 residues pruned to eliminate duplicates Z: 24 30.732 2.161 1.046 0.644 0.913 0.522 CB 1.388 24 residues pruned to eliminate duplicates Z: 45 31.698 2.031 0.665 0.590 0.955 0.591 CB 1.358 45 residues pruned to eliminate duplicates Z: 46 30.915 2.109 0.775 0.507 0.822 0.533 CB 1.487 14 residues pruned to eliminate duplicates Z: 15 27.492 2.052 1.103 0.924 0.929 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 51 27.103 1.949 0.652 0.577 0.900 0.440 CB 1.228 51 residues pruned to eliminate duplicates Z: 29 32.003 2.167 0.878 0.613 0.929 0.536 CB 1.438 29 residues pruned to eliminate duplicates Z: 46 32.275 2.019 0.695 0.631 0.911 0.622 CB 1.365 46 residues pruned to eliminate duplicates Z: 80 48.113 2.089 0.726 0.633 0.924 0.658 CB 1.435 80 residues pruned to eliminate duplicates Z: 29 32.803 2.145 0.960 0.599 0.929 0.429 CB 1.445 29 residues pruned to eliminate duplicates Z: 63 27.209 2.071 0.746 0.419 0.774 0.419 CB 1.344 63 residues pruned to eliminate duplicates Z: 53 32.924 2.098 0.805 0.426 0.846 0.577 CB 1.540 53 residues pruned to eliminate duplicates Z: 55 40.454 2.011 0.805 0.586 0.926 0.593 CB 1.509 55 residues pruned to eliminate duplicates Z: 61 32.310 2.119 0.793 0.429 0.817 0.467 CB 1.447 61 residues pruned to eliminate duplicates Z: 16 17.171 2.011 0.778 0.377 0.867 0.733 N 1.632 16 residues pruned to eliminate duplicates Z: 61 45.655 2.058 0.784 0.630 0.917 0.650 CA 1.550 61 residues pruned to eliminate duplicates Z: 46 28.787 1.991 0.627 0.589 0.911 0.622 CB 1.335 46 residues pruned to eliminate duplicates Z: 74 46.038 2.063 0.744 0.618 0.918 0.630 CB 1.459 74 residues pruned to eliminate duplicates Z: 75 48.809 2.062 0.810 0.659 0.905 0.595 CB 1.449 75 residues pruned to eliminate duplicates Z: 33 26.631 1.919 0.785 0.559 0.938 0.531 CA 1.385 33 residues pruned to eliminate duplicates Z: 60 45.513 2.065 0.852 0.632 0.932 0.593 CA 1.469 60 residues pruned to eliminate duplicates Z: 42 34.889 2.044 0.840 0.639 0.902 0.512 CB 1.409 42 residues pruned to eliminate duplicates Z: 62 37.610 2.142 0.848 0.499 0.852 0.443 CB 1.428 62 residues pruned to eliminate duplicates Z: 76 56.014 2.083 1.000 0.652 0.920 0.547 CB 1.464 76 residues pruned to eliminate duplicates Z: 48 38.986 2.011 0.971 0.616 0.936 0.617 CB 1.373 48 residues pruned to eliminate duplicates Z: 44 39.502 2.045 0.950 0.658 0.953 0.488 CB 1.368 44 residues pruned to eliminate duplicates Z: 73 49.030 2.064 0.843 0.644 0.931 0.597 CB 1.426 73 residues pruned to eliminate duplicates Z: 44 41.838 2.048 0.997 0.652 0.977 0.581 CB 1.386 44 residues pruned to eliminate duplicates Z: 34 27.340 1.885 0.843 0.556 0.939 0.545 CB 1.381 34 residues pruned to eliminate duplicates Z: 57 34.366 2.002 0.727 0.518 0.929 0.643 CA 1.405 57 residues pruned to eliminate duplicates Z: 64 42.731 2.043 0.808 0.604 0.921 0.587 CB 1.434 64 residues pruned to eliminate duplicates Z: 81 49.053 2.040 0.964 0.612 0.900 0.538 CB 1.368 81 residues pruned to eliminate duplicates Z: 73 48.363 2.011 0.952 0.568 0.931 0.542 CB 1.461 73 residues pruned to eliminate duplicates Z: 42 32.799 2.025 0.553 0.636 0.976 0.537 CB 1.469 42 residues pruned to eliminate duplicates Z: 36 28.411 1.990 0.688 0.638 0.886 0.629 CA 1.419 36 residues pruned to eliminate duplicates Z: 79 51.035 2.076 0.848 0.623 0.936 0.577 CB 1.433 79 residues pruned to eliminate duplicates Z: 42 32.337 2.027 0.695 0.679 0.902 0.610 CB 1.382 42 residues pruned to eliminate duplicates Z: 42 41.375 2.038 0.866 0.701 0.951 0.610 CB 1.487 42 residues pruned to eliminate duplicates Z: 35 34.386 2.050 0.754 0.679 0.941 0.559 CB 1.478 35 residues pruned to eliminate duplicates Z: 35 33.196 2.068 0.834 0.606 0.912 0.529 CB 1.489 35 residues pruned to eliminate duplicates Z: 77 52.784 2.076 0.937 0.637 0.921 0.592 CB 1.438 77 residues pruned to eliminate duplicates Z: 76 52.141 2.058 0.905 0.637 0.947 0.587 CB 1.426 76 residues pruned to eliminate duplicates Z: 31 39.038 2.130 0.865 0.691 0.967 0.700 CA 1.559 31 residues pruned to eliminate duplicates Z: 67 46.971 2.079 0.920 0.607 0.924 0.515 CB 1.417 67 residues pruned to eliminate duplicates Z: 81 40.132 1.997 0.818 0.535 0.875 0.562 CB 1.364 45 residues pruned to eliminate duplicates Z: 20 25.860 2.041 0.807 0.856 0.842 0.737 CA 1.409 20 residues pruned to eliminate duplicates Z: 31 36.783 2.129 0.815 0.670 0.967 0.600 CA 1.536 31 residues pruned to eliminate duplicates Z: 88 52.890 2.061 0.895 0.624 0.908 0.540 CB 1.423 88 residues pruned to eliminate duplicates Z: 61 43.230 2.051 0.835 0.600 0.900 0.583 CA 1.498 61 residues pruned to eliminate duplicates Z: 42 35.480 2.058 0.713 0.655 0.927 0.610 CB 1.469 42 residues pruned to eliminate duplicates Z: 23 33.798 2.184 0.966 0.601 0.955 0.682 CB 1.597 23 residues pruned to eliminate duplicates Z: 76 53.853 2.083 0.934 0.646 0.933 0.627 CB 1.443 76 residues pruned to eliminate duplicates Z: 61 47.837 2.041 0.902 0.623 0.950 0.683 CB 1.491 61 residues pruned to eliminate duplicates Z: 73 45.532 2.056 0.886 0.584 0.889 0.542 CB 1.435 73 residues pruned to eliminate duplicates Z: 24 32.796 2.140 1.069 0.592 0.870 0.609 CB 1.627 24 residues pruned to eliminate duplicates Z: 87 43.923 2.043 0.764 0.542 0.907 0.593 CB 1.390 68 residues pruned to eliminate duplicates Z: 13 15.122 1.733 1.010 0.582 0.833 0.250 CA 1.389 13 residues pruned to eliminate duplicates Z: 45 38.367 1.987 0.795 0.666 0.955 0.614 CB 1.457 45 residues pruned to eliminate duplicates Z: 31 31.575 2.096 0.774 0.603 0.900 0.633 CB 1.562 31 residues pruned to eliminate duplicates Z: 31 39.588 2.087 0.942 0.650 1.000 0.600 CB 1.551 31 residues pruned to eliminate duplicates Z: 31 40.028 2.144 1.030 0.664 0.933 0.600 CB 1.545 31 residues pruned to eliminate duplicates Z: 74 50.134 2.055 0.837 0.642 0.945 0.630 CB 1.441 74 residues pruned to eliminate duplicates Z: 46 41.644 2.027 0.773 0.705 0.978 0.667 CB 1.466 46 residues pruned to eliminate duplicates Z: 42 37.412 2.031 0.754 0.699 0.927 0.707 CB 1.476 42 residues pruned to eliminate duplicates Z: 31 35.658 2.097 0.845 0.647 0.933 0.733 CB 1.571 31 residues pruned to eliminate duplicates Z: 10 6.007 1.794 0.805 0.414 0.667 0.444 CB 1.014 10 residues pruned to eliminate duplicates Z: 45 32.143 2.019 0.563 0.637 0.886 0.750 CA 1.524 45 residues pruned to eliminate duplicates Z: 53 32.764 1.945 0.612 0.584 0.923 0.654 CB 1.448 56 residues pruned to eliminate duplicates Z: 6 3.123 1.639 0.177 0.354 0.800 0.600 CA 1.060 6 residues pruned to eliminate duplicates Z: 29 24.129 2.014 0.492 0.561 0.964 0.714 CB 1.484 29 residues pruned to eliminate duplicates Z: 33 36.658 2.057 0.692 0.690 0.969 0.812 CA 1.614 33 residues pruned to eliminate duplicates Z: 27 25.960 2.036 0.539 0.583 0.962 0.692 CA 1.561 27 residues pruned to eliminate duplicates Z: 40 36.478 2.012 0.576 0.696 0.949 0.795 CA 1.623 40 residues pruned to eliminate duplicates Z: 46 35.573 1.946 0.518 0.695 0.978 0.689 CB 1.536 46 residues pruned to eliminate duplicates Z: 27 25.738 2.062 0.504 0.594 0.962 0.692 CA 1.547 27 residues pruned to eliminate duplicates Z: 29 24.505 1.999 0.635 0.552 0.929 0.750 CA 1.451 29 residues pruned to eliminate duplicates Z: 40 31.979 2.045 0.526 0.613 0.949 0.744 CA 1.554 40 residues pruned to eliminate duplicates Z: 39 38.834 2.046 0.603 0.696 0.974 0.763 CB 1.649 39 residues pruned to eliminate duplicates Z: 45 36.219 2.033 0.638 0.656 0.909 0.705 CB 1.560 45 residues pruned to eliminate duplicates Z: 37 39.526 2.088 0.626 0.710 0.972 0.722 CA 1.649 37 residues pruned to eliminate duplicates Z: 40 39.529 2.056 0.634 0.728 0.974 0.667 CB 1.575 40 residues pruned to eliminate duplicates Z: 40 35.855 2.051 0.527 0.697 0.974 0.769 CB 1.572 40 residues pruned to eliminate duplicates Z: 40 37.015 2.039 0.683 0.701 0.949 0.769 CB 1.515 40 residues pruned to eliminate duplicates Z: 30 22.072 1.962 0.552 0.556 0.897 0.690 CB 1.422 30 residues pruned to eliminate duplicates Z: 41 37.076 1.994 0.633 0.688 0.975 0.750 CA 1.554 41 residues pruned to eliminate duplicates Z: 39 35.647 2.039 0.587 0.709 0.974 0.605 CB 1.517 39 residues pruned to eliminate duplicates Z: 39 40.357 2.036 0.716 0.700 0.974 0.658 CA 1.604 39 residues pruned to eliminate duplicates Z: 41 38.904 1.996 0.727 0.671 0.975 0.675 CB 1.563 41 residues pruned to eliminate duplicates Z: 38 39.145 2.067 0.763 0.707 0.946 0.676 CB 1.547 38 residues pruned to eliminate duplicates Z: 41 35.812 2.009 0.789 0.662 0.925 0.600 CB 1.466 41 residues pruned to eliminate duplicates Z: 40 40.285 2.003 0.714 0.711 0.974 0.718 CB 1.593 39 residues pruned to eliminate duplicates Z: 19 36.681 2.027 0.892 0.892 1.000 0.611 CA 1.619 22 residues pruned to eliminate duplicates Z: 19 36.250 2.024 0.841 0.920 1.000 0.500 CA 1.615 19 residues pruned to eliminate duplicates Z: 20 36.361 1.969 0.893 0.920 1.000 0.474 CA 1.576 19 residues pruned to eliminate duplicates Z: 19 41.558 2.028 1.098 0.945 1.000 0.667 CB 1.594 20 residues pruned to eliminate duplicates Z: 18 41.253 2.037 1.110 0.932 1.000 0.647 CB 1.626 18 residues pruned to eliminate duplicates Z: 19 38.655 2.035 0.973 0.949 1.000 0.722 CA 1.566 19 residues pruned to eliminate duplicates Z: 41 39.719 2.030 0.793 0.698 0.975 0.625 CB 1.476 41 residues pruned to eliminate duplicates Z: 40 41.780 2.001 0.807 0.695 0.974 0.692 CB 1.590 40 residues pruned to eliminate duplicates Z: 39 43.340 2.026 0.845 0.717 0.974 0.658 CB 1.587 39 residues pruned to eliminate duplicates Z: 38 43.799 2.058 0.792 0.739 0.973 0.811 CB 1.620 38 residues pruned to eliminate duplicates Z: 45 34.988 1.958 0.674 0.686 0.977 0.636 CB 1.388 45 residues pruned to eliminate duplicates Z: 45 30.805 1.999 1.053 0.500 0.864 0.341 CB 1.311 45 residues pruned to eliminate duplicates Z: 20 6.225 1.718 0.499 0.264 0.684 0.421 CB 1.061 14 residues pruned to eliminate duplicates Z: 6 8.173 1.530 0.749 0.742 1.000 0.600 CA 1.100 6 residues pruned to eliminate duplicates Z: 14 8.515 1.776 0.707 0.321 0.769 0.385 CA 1.234 15 residues pruned to eliminate duplicates Z: 7 11.677 1.610 0.983 0.749 1.000 0.333 CA 1.196 8 residues pruned to eliminate duplicates Z: 8 8.999 1.589 0.753 0.569 1.000 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 20 11.299 1.722 0.864 0.282 0.737 0.474 CA 1.403 18 residues pruned to eliminate duplicates Z: 7 2.705 1.700 0.351 0.226 0.667 0.333 CA 0.994 7 residues pruned to eliminate duplicates Z: 7 9.411 1.825 1.027 0.296 1.000 0.667 CB 1.306 9 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 18 B: 91 C: 50 D: 12 CC for partial structure against native data = 41.96 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.470, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.679, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.683, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 867 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.446 1.982 0.980 0.937 1.000 0.714 CB 1.348 B: 20 26.452 2.019 0.929 0.856 0.842 0.737 CB 1.365 C: 20 28.327 1.979 0.933 0.864 0.895 0.684 CB 1.392 20 residues pruned to eliminate duplicates D: 37 33.826 2.000 0.765 0.665 0.944 0.611 CB 1.451 20 residues pruned to eliminate duplicates E: 15 28.943 2.005 1.096 0.937 1.000 0.643 CB 1.281 15 residues pruned to eliminate duplicates F: 20 27.027 2.025 0.913 0.860 0.842 0.684 CB 1.399 20 residues pruned to eliminate duplicates G: 17 27.699 2.004 0.607 0.939 1.000 0.750 CA 1.495 H: 16 29.260 2.038 0.817 0.904 0.933 0.733 CA 1.557 17 residues pruned to eliminate duplicates I: 45 33.284 2.014 0.548 0.643 0.909 0.705 CA 1.548 J: 19 35.740 1.960 1.022 0.908 1.000 0.444 CB 1.509 19 residues pruned to eliminate duplicates K: 19 28.733 2.090 0.754 0.881 0.944 0.833 CB 1.417 19 residues pruned to eliminate duplicates L: 9 13.738 1.915 0.540 0.814 0.875 0.750 N 1.432 M: 35 27.709 2.121 0.866 0.490 0.853 0.618 CB 1.422 17 residues pruned to eliminate duplicates N: 18 22.050 1.929 0.560 0.892 0.882 0.824 CA 1.447 18 residues pruned to eliminate duplicates O: 16 28.597 2.020 0.789 0.863 1.000 0.533 CA 1.499 16 residues pruned to eliminate duplicates P: 17 24.445 1.982 0.690 0.900 0.875 0.812 CA 1.489 17 residues pruned to eliminate duplicates Q: 28 29.472 2.144 1.027 0.541 0.889 0.444 CB 1.411 28 residues pruned to eliminate duplicates R: 16 29.045 2.072 0.675 0.916 1.000 1.000 CA 1.526 16 residues pruned to eliminate duplicates S: 16 28.633 2.074 0.661 0.921 1.000 1.000 CA 1.511 17 residues pruned to eliminate duplicates T: 20 26.942 1.940 0.630 0.868 0.947 0.842 CA 1.509 20 residues pruned to eliminate duplicates U: 20 23.207 2.118 0.861 0.473 0.895 0.684 CB 1.551 20 residues pruned to eliminate duplicates V: 8 18.171 2.048 0.695 0.884 0.857 0.714 CB 1.667 8 residues pruned to eliminate duplicates W: 8 11.864 2.029 0.212 0.892 1.000 1.000 CB 1.309 8 residues pruned to eliminate duplicates X: 46 30.062 2.137 0.742 0.503 0.867 0.622 CB 1.386 22 residues pruned to eliminate duplicates Y: 20 23.552 2.034 0.585 0.866 0.895 0.895 CB 1.371 20 residues pruned to eliminate duplicates Z: 52 38.079 2.017 0.857 0.554 0.902 0.588 CB 1.498 92 residues pruned to eliminate duplicates Z: 63 49.639 2.064 0.920 0.635 0.935 0.565 CB 1.498 61 residues pruned to eliminate duplicates Z: 7 15.707 2.073 0.426 0.885 1.000 0.833 CA 1.566 7 residues pruned to eliminate duplicates Z: 9 11.463 1.862 0.494 0.779 0.875 0.875 CB 1.302 Z: 20 31.496 1.958 0.880 0.902 0.947 0.842 CB 1.479 20 residues pruned to eliminate duplicates Z: 16 22.624 2.016 0.474 0.921 1.000 0.933 CA 1.383 16 residues pruned to eliminate duplicates Z: 18 35.294 2.006 0.911 0.945 1.000 0.765 CA 1.545 18 residues pruned to eliminate duplicates Z: 18 21.530 2.062 0.483 0.880 0.882 0.765 CB 1.403 18 residues pruned to eliminate duplicates Z: 29 33.388 2.092 0.806 0.717 0.964 0.821 CB 1.423 23 residues pruned to eliminate duplicates Z: 20 26.951 1.937 0.544 0.911 1.000 0.737 CA 1.465 20 residues pruned to eliminate duplicates Z: 15 25.057 2.002 1.059 0.871 0.929 0.643 CB 1.276 15 residues pruned to eliminate duplicates Z: 31 22.961 2.038 0.446 0.538 0.900 0.667 CA 1.522 31 residues pruned to eliminate duplicates Z: 19 38.488 1.997 1.039 0.938 1.000 0.611 CB 1.550 20 residues pruned to eliminate duplicates Z: 19 27.414 2.096 0.894 0.857 0.833 0.667 CB 1.440 19 residues pruned to eliminate duplicates Z: 9 10.036 1.814 0.465 0.770 0.750 0.500 CA 1.403 9 residues pruned to eliminate duplicates Z: 45 29.719 1.985 0.584 0.583 0.864 0.636 CB 1.524 45 residues pruned to eliminate duplicates Z: 32 20.056 1.910 0.533 0.525 0.839 0.516 CA 1.431 32 residues pruned to eliminate duplicates Z: 18 34.288 2.016 1.021 0.867 0.941 0.529 CB 1.587 18 residues pruned to eliminate duplicates Z: 15 20.615 1.917 0.912 0.930 0.929 0.714 CB 1.132 15 residues pruned to eliminate duplicates Z: 17 24.381 2.015 0.652 0.908 0.938 0.938 CA 1.387 16 residues pruned to eliminate duplicates Z: 65 46.368 2.084 0.822 0.631 0.906 0.578 CB 1.490 65 residues pruned to eliminate duplicates Z: 34 39.686 2.100 0.667 0.704 0.970 0.697 CB 1.690 42 residues pruned to eliminate duplicates Z: 20 25.949 1.961 0.561 0.880 0.947 0.737 CA 1.487 20 residues pruned to eliminate duplicates Z: 19 28.897 1.976 0.685 0.901 1.000 1.000 CA 1.460 19 residues pruned to eliminate duplicates Z: 43 28.368 1.963 0.452 0.659 0.905 0.619 CB 1.465 43 residues pruned to eliminate duplicates Z: 15 26.739 2.007 0.975 0.928 1.000 0.786 CB 1.263 15 residues pruned to eliminate duplicates Z: 18 37.417 2.007 0.979 0.914 1.000 0.765 CB 1.616 18 residues pruned to eliminate duplicates Z: 8 15.571 1.847 0.921 0.850 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 20 24.202 2.021 0.701 0.815 0.895 0.842 CB 1.373 20 residues pruned to eliminate duplicates Z: 20 21.748 1.991 0.573 0.851 0.895 0.842 CB 1.318 20 residues pruned to eliminate duplicates Z: 6 4.598 1.863 0.528 0.729 1.000 0.400 CB 0.588 6 residues pruned to eliminate duplicates Z: 20 28.379 1.923 0.920 0.918 0.895 0.474 CB 1.390 20 residues pruned to eliminate duplicates Z: 15 18.976 1.995 0.280 0.890 1.000 1.000 CA 1.429 15 residues pruned to eliminate duplicates Z: 15 21.771 1.939 0.549 0.859 0.929 0.714 CA 1.534 15 residues pruned to eliminate duplicates Z: 19 31.748 1.992 0.726 0.905 1.000 0.889 CA 1.549 19 residues pruned to eliminate duplicates Z: 13 19.340 1.968 0.723 0.820 1.000 0.500 CB 1.248 13 residues pruned to eliminate duplicates Z: 18 24.977 2.058 0.879 0.822 0.824 0.647 CB 1.439 18 residues pruned to eliminate duplicates Z: 20 23.250 1.909 0.472 0.892 0.947 0.842 CA 1.440 20 residues pruned to eliminate duplicates Z: 6 5.623 1.887 0.378 0.787 1.000 0.600 CB 0.751 6 residues pruned to eliminate duplicates Z: 15 31.333 2.021 1.220 0.940 1.000 0.571 CB 1.297 15 residues pruned to eliminate duplicates Z: 16 22.526 2.034 0.451 0.914 1.000 1.000 CA 1.393 16 residues pruned to eliminate duplicates Z: 12 4.229 1.677 0.485 0.294 0.727 0.364 CB 0.887 Z: 14 12.572 1.875 0.512 0.515 0.846 0.615 CA 1.431 14 residues pruned to eliminate duplicates Z: 18 32.958 2.008 0.763 0.925 1.000 0.588 CB 1.585 18 residues pruned to eliminate duplicates Z: 16 20.837 1.987 1.134 0.424 0.933 0.400 CB 1.471 16 residues pruned to eliminate duplicates Z: 9 5.106 1.820 0.506 0.518 0.750 0.625 CB 0.863 Z: 21 28.240 1.950 0.872 0.864 0.900 0.600 CA 1.409 21 residues pruned to eliminate duplicates Z: 20 33.078 1.978 0.976 0.915 0.947 0.737 CB 1.449 20 residues pruned to eliminate duplicates Z: 7 10.052 1.852 0.940 0.703 0.833 0.667 N 1.139 9 residues pruned to eliminate duplicates Z: 17 28.058 1.984 0.978 0.849 0.938 0.688 CA 1.413 17 residues pruned to eliminate duplicates Z: 16 29.319 1.999 1.039 0.926 0.933 0.467 CB 1.395 16 residues pruned to eliminate duplicates Z: 9 15.317 1.934 0.456 0.822 0.875 0.625 CA 1.662 9 residues pruned to eliminate duplicates Z: 8 6.946 1.806 0.393 0.283 1.000 0.714 CB 1.332 Z: 66 37.418 2.075 0.788 0.477 0.877 0.508 CB 1.459 49 residues pruned to eliminate duplicates Z: 6 5.068 1.619 0.349 0.737 0.800 0.800 CA 1.048 Z: 15 21.933 1.942 0.616 0.879 1.000 0.929 CA 1.355 15 residues pruned to eliminate duplicates Z: 17 10.568 1.843 0.691 0.376 0.812 0.438 CB 1.191 17 residues pruned to eliminate duplicates Z: 42 32.947 1.960 0.532 0.660 0.976 0.683 CB 1.514 42 residues pruned to eliminate duplicates Z: 6 8.508 1.760 0.556 0.791 1.000 0.800 CA 1.076 6 residues pruned to eliminate duplicates Z: 16 32.180 2.047 0.835 0.905 1.000 0.600 CB 1.574 17 residues pruned to eliminate duplicates Z: 20 26.097 1.980 0.930 0.876 0.842 0.632 CB 1.353 20 residues pruned to eliminate duplicates Z: 17 30.528 1.975 1.049 0.844 0.938 0.562 CB 1.497 17 residues pruned to eliminate duplicates Z: 27 20.019 2.073 0.625 0.451 0.808 0.615 CB 1.517 27 residues pruned to eliminate duplicates Z: 10 15.086 1.904 1.077 0.560 0.889 0.667 CA 1.350 10 residues pruned to eliminate duplicates Z: 19 30.834 2.095 0.960 0.874 0.889 0.667 CB 1.450 19 residues pruned to eliminate duplicates Z: 6 4.685 1.673 -0.040 0.451 1.000 0.600 O 1.372 Z: 48 29.621 1.979 0.586 0.555 0.872 0.702 CB 1.497 51 residues pruned to eliminate duplicates Z: 19 26.438 1.986 0.458 0.906 1.000 0.944 CA 1.531 19 residues pruned to eliminate duplicates Z: 10 8.365 1.722 0.495 0.753 0.667 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 6 8.105 1.496 0.479 0.799 1.000 0.800 C 1.261 Z: 20 16.826 1.904 0.958 0.417 0.947 0.526 CA 1.192 20 residues pruned to eliminate duplicates Z: 94 50.770 2.039 0.801 0.581 0.935 0.688 CB 1.418 95 residues pruned to eliminate duplicates Z: 8 2.200 1.291 0.517 0.196 0.714 0.429 CB 0.854 Z: 9 14.782 1.805 0.903 0.831 1.000 0.750 CB 1.142 9 residues pruned to eliminate duplicates Z: 17 20.254 1.962 0.475 0.916 0.938 0.812 CA 1.318 17 residues pruned to eliminate duplicates Z: 20 25.772 1.891 0.679 0.888 0.947 0.842 CB 1.416 20 residues pruned to eliminate duplicates Z: 31 24.107 1.930 0.701 0.584 0.833 0.700 CB 1.485 82 residues pruned to eliminate duplicates Z: 8 13.170 2.012 0.738 0.835 0.714 0.571 CB 1.493 Z: 48 35.026 1.959 0.666 0.645 0.936 0.702 CA 1.461 8 residues pruned to eliminate duplicates Z: 18 24.995 1.918 0.550 0.926 1.000 0.882 CA 1.430 18 residues pruned to eliminate duplicates Z: 54 34.901 2.110 0.847 0.501 0.868 0.585 CB 1.415 54 residues pruned to eliminate duplicates Z: 47 32.593 2.103 0.747 0.534 0.891 0.630 CB 1.419 41 residues pruned to eliminate duplicates Z: 71 45.267 2.034 0.771 0.624 0.900 0.557 CB 1.484 71 residues pruned to eliminate duplicates Z: 12 10.314 1.730 0.807 0.669 0.727 0.636 CB 1.170 12 residues pruned to eliminate duplicates Z: 7 10.102 1.760 1.230 0.657 0.833 0.833 N 1.090 Z: 6 2.267 1.823 0.752 0.259 0.600 0.400 CB 0.697 6 residues pruned to eliminate duplicates Z: 16 22.984 2.022 0.394 0.916 1.000 0.933 CA 1.487 16 residues pruned to eliminate duplicates Z: 10 10.836 1.847 0.995 0.445 0.778 0.556 CA 1.333 10 residues pruned to eliminate duplicates Z: 6 5.723 1.979 -0.114 0.674 1.000 1.000 C 1.244 Z: 27 15.763 1.907 0.483 0.409 0.923 0.538 CB 1.302 27 residues pruned to eliminate duplicates Z: 18 20.768 1.980 0.775 0.651 0.882 0.882 CB 1.411 17 residues pruned to eliminate duplicates Z: 7 8.168 1.908 0.014 0.846 1.000 0.833 CB 1.281 6 residues pruned to eliminate duplicates Z: 10 6.532 1.398 0.876 0.566 0.778 0.556 CB 1.001 Z: 9 11.254 1.688 0.755 0.837 0.875 0.875 CA 1.148 9 residues pruned to eliminate duplicates Z: 33 25.300 1.875 0.773 0.540 0.969 0.625 CA 1.336 33 residues pruned to eliminate duplicates Z: 19 19.703 1.991 0.528 0.597 0.944 0.722 CB 1.473 19 residues pruned to eliminate duplicates Z: 17 26.456 1.990 0.850 0.883 0.875 0.562 CA 1.485 17 residues pruned to eliminate duplicates Z: 7 4.596 1.532 0.352 0.509 0.833 0.500 CA 1.078 Z: 36 34.211 2.027 0.695 0.649 0.943 0.714 CB 1.553 36 residues pruned to eliminate duplicates Z: 45 39.637 2.030 0.768 0.636 0.955 0.682 CB 1.536 48 residues pruned to eliminate duplicates Z: 32 22.071 1.884 0.400 0.576 0.968 0.677 CB 1.444 32 residues pruned to eliminate duplicates Z: 17 28.626 1.875 0.927 0.935 0.938 0.438 CA 1.473 17 residues pruned to eliminate duplicates Z: 9 16.327 1.720 0.872 0.873 1.000 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 13 25.677 2.129 0.774 0.938 1.000 0.833 CB 1.365 13 residues pruned to eliminate duplicates Z: 6 3.966 1.579 0.404 0.300 0.800 0.600 CA 1.250 6 residues pruned to eliminate duplicates Z: 6 4.794 1.596 0.556 0.442 0.800 0.200 CB 1.145 Z: 16 10.713 1.878 0.605 0.413 0.733 0.533 CB 1.372 16 residues pruned to eliminate duplicates Z: 43 32.538 1.972 0.664 0.670 0.929 0.595 CB 1.408 43 residues pruned to eliminate duplicates Z: 89 49.853 2.106 0.808 0.539 0.909 0.568 CB 1.477 89 residues pruned to eliminate duplicates Z: 16 33.220 2.036 0.820 0.953 1.000 0.933 CA 1.593 16 residues pruned to eliminate duplicates Z: 20 29.064 1.958 0.938 0.882 0.947 0.684 CB 1.341 20 residues pruned to eliminate duplicates Z: 7 2.209 1.305 0.091 0.375 1.000 0.500 CB 0.723 5 residues pruned to eliminate duplicates Z: 35 34.130 2.059 0.730 0.697 0.941 0.559 CB 1.459 35 residues pruned to eliminate duplicates Z: 12 11.439 2.021 0.643 0.431 0.727 0.636 CB 1.534 12 residues pruned to eliminate duplicates Z: 17 19.164 2.032 0.875 0.657 0.750 0.500 CB 1.449 17 residues pruned to eliminate duplicates Z: 6 2.194 1.312 0.173 0.608 0.600 0.600 C 0.959 Z: 13 11.273 1.861 0.316 0.471 1.000 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 18 29.324 2.074 0.937 0.853 0.941 0.706 CB 1.391 18 residues pruned to eliminate duplicates Z: 6 7.950 1.531 0.408 0.812 1.000 0.800 CA 1.256 6 residues pruned to eliminate duplicates Z: 28 19.479 1.765 1.036 0.444 0.852 0.444 CB 1.297 28 residues pruned to eliminate duplicates Z: 59 42.184 2.034 0.837 0.610 0.931 0.586 CB 1.434 59 residues pruned to eliminate duplicates Z: 6 7.593 1.932 0.873 0.321 0.800 0.600 CB 1.428 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 30.761 1.960 0.926 0.826 1.000 0.588 CA 1.490 17 residues pruned to eliminate duplicates Z: 17 27.311 2.043 0.684 0.811 1.000 0.750 CA 1.515 17 residues pruned to eliminate duplicates Z: 17 34.788 2.037 0.969 0.907 1.000 0.625 CB 1.542 17 residues pruned to eliminate duplicates Z: 15 33.426 2.097 0.853 0.945 1.000 0.857 CB 1.592 15 residues pruned to eliminate duplicates Z: 18 23.089 1.956 0.744 0.802 0.941 0.765 CB 1.339 18 residues pruned to eliminate duplicates Z: 18 27.206 1.969 0.976 0.809 0.941 0.882 CB 1.376 18 residues pruned to eliminate duplicates Z: 18 28.825 1.932 1.060 0.803 0.941 0.647 CB 1.432 18 residues pruned to eliminate duplicates Z: 18 24.920 1.947 0.939 0.787 0.941 0.647 CB 1.322 18 residues pruned to eliminate duplicates Z: 19 25.905 1.952 1.047 0.727 0.944 0.611 CB 1.319 19 residues pruned to eliminate duplicates Z: 18 25.555 1.966 0.964 0.788 0.941 0.765 CB 1.324 18 residues pruned to eliminate duplicates Z: 19 28.036 1.937 0.904 0.769 1.000 0.500 CB 1.412 19 residues pruned to eliminate duplicates Z: 17 27.516 1.998 0.859 0.816 1.000 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 19 29.969 1.924 1.220 0.733 0.944 0.667 CB 1.419 19 residues pruned to eliminate duplicates Z: 18 25.827 1.953 1.000 0.757 0.941 0.529 CB 1.355 18 residues pruned to eliminate duplicates Z: 18 28.493 1.951 1.031 0.811 0.941 0.471 CB 1.414 18 residues pruned to eliminate duplicates Z: 18 30.617 1.969 1.072 0.806 0.941 0.765 CB 1.480 17 residues pruned to eliminate duplicates Z: 11 11.421 1.949 0.696 0.551 0.900 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 69 37.427 2.103 0.658 0.526 0.897 0.632 CB 1.414 69 residues pruned to eliminate duplicates Z: 19 18.284 2.059 0.847 0.358 0.889 0.556 CA 1.485 18 residues pruned to eliminate duplicates Z: 7 11.485 2.242 0.701 0.222 1.000 1.000 CB 1.703 7 residues pruned to eliminate duplicates Z: 74 37.419 2.033 0.670 0.530 0.904 0.603 CB 1.385 74 residues pruned to eliminate duplicates Z: 19 21.953 2.156 0.831 0.476 0.889 0.722 CB 1.510 18 residues pruned to eliminate duplicates Z: 6 7.823 1.843 0.822 0.352 1.000 0.600 CA 1.223 6 residues pruned to eliminate duplicates Z: 22 21.240 2.034 0.728 0.434 0.905 0.619 CA 1.560 22 residues pruned to eliminate duplicates Z: 95 48.128 2.091 0.799 0.559 0.883 0.638 CB 1.412 95 residues pruned to eliminate duplicates Z: 99 49.598 2.101 0.674 0.598 0.898 0.714 CB 1.445 99 residues pruned to eliminate duplicates Z: 98 47.249 2.087 0.663 0.566 0.907 0.660 CB 1.429 98 residues pruned to eliminate duplicates Z: 98 55.246 2.098 0.779 0.604 0.938 0.660 CB 1.451 98 residues pruned to eliminate duplicates Z: 72 39.083 2.064 0.779 0.493 0.901 0.634 CB 1.411 72 residues pruned to eliminate duplicates Z: 74 39.925 2.081 0.646 0.532 0.918 0.630 CB 1.440 74 residues pruned to eliminate duplicates Z: 96 44.136 2.065 0.629 0.547 0.905 0.663 CB 1.420 96 residues pruned to eliminate duplicates Z: 92 52.474 2.131 0.805 0.574 0.923 0.626 CB 1.442 92 residues pruned to eliminate duplicates Z: 81 43.515 2.081 0.639 0.571 0.925 0.650 CB 1.439 81 residues pruned to eliminate duplicates Z: 91 42.048 2.069 0.679 0.498 0.900 0.533 CB 1.420 91 residues pruned to eliminate duplicates Z: 95 53.383 2.124 0.728 0.598 0.936 0.681 CB 1.459 95 residues pruned to eliminate duplicates Z: 57 37.813 2.173 0.754 0.476 0.946 0.643 CB 1.436 57 residues pruned to eliminate duplicates Z: 71 37.213 2.085 0.697 0.538 0.871 0.629 CB 1.389 71 residues pruned to eliminate duplicates Z: 71 37.631 2.069 0.681 0.540 0.886 0.557 CB 1.404 71 residues pruned to eliminate duplicates Z: 99 55.976 2.106 0.842 0.605 0.908 0.673 CB 1.453 97 residues pruned to eliminate duplicates Z: 15 21.482 2.129 0.747 0.781 0.929 0.857 CB 1.298 15 residues pruned to eliminate duplicates Z: 92 49.127 2.114 0.749 0.570 0.890 0.604 CB 1.462 92 residues pruned to eliminate duplicates Z: 48 28.152 2.052 0.717 0.495 0.894 0.574 CB 1.310 48 residues pruned to eliminate duplicates Z: 67 44.876 2.064 0.745 0.599 0.955 0.652 CB 1.463 67 residues pruned to eliminate duplicates Z: 71 43.593 2.052 0.794 0.641 0.900 0.643 CB 1.378 71 residues pruned to eliminate duplicates Z: 99 53.169 2.084 0.747 0.576 0.939 0.684 CB 1.461 99 residues pruned to eliminate duplicates Z: 42 27.963 1.976 0.755 0.557 0.878 0.634 CB 1.357 42 residues pruned to eliminate duplicates Z: 48 26.590 1.960 0.641 0.561 0.894 0.596 CB 1.272 48 residues pruned to eliminate duplicates Z: 45 32.650 1.968 0.791 0.615 0.932 0.659 CB 1.343 45 residues pruned to eliminate duplicates Z: 15 16.534 2.157 0.759 0.571 0.786 0.500 CB 1.384 15 residues pruned to eliminate duplicates Z: 52 28.620 2.131 0.639 0.452 0.863 0.588 CB 1.397 52 residues pruned to eliminate duplicates Z: 35 12.727 1.855 0.715 0.281 0.765 0.382 CB 1.150 35 residues pruned to eliminate duplicates Z: 67 43.154 2.079 0.786 0.596 0.909 0.606 CB 1.436 67 residues pruned to eliminate duplicates Z: 25 21.871 1.994 0.729 0.487 0.917 0.667 CA 1.432 25 residues pruned to eliminate duplicates Z: 32 22.897 1.887 0.789 0.410 0.968 0.581 CB 1.384 32 residues pruned to eliminate duplicates Z: 57 36.140 2.003 0.710 0.566 0.929 0.679 CB 1.424 57 residues pruned to eliminate duplicates Z: 76 40.953 2.049 0.658 0.545 0.893 0.560 CB 1.491 76 residues pruned to eliminate duplicates Z: 71 52.966 2.068 0.851 0.663 0.971 0.571 CB 1.463 71 residues pruned to eliminate duplicates Z: 6 12.632 2.155 0.983 0.405 1.000 0.200 CB 1.460 Z: 8 15.695 2.015 1.411 0.429 1.000 0.286 CB 1.314 14 residues pruned to eliminate duplicates Z: 55 40.582 2.014 0.869 0.543 0.944 0.648 CA 1.489 55 residues pruned to eliminate duplicates Z: 61 39.429 1.991 0.781 0.595 0.900 0.633 CA 1.456 61 residues pruned to eliminate duplicates Z: 59 42.702 2.055 0.769 0.629 0.914 0.672 CB 1.495 59 residues pruned to eliminate duplicates Z: 53 30.952 2.177 0.838 0.438 0.808 0.462 CB 1.416 53 residues pruned to eliminate duplicates Z: 75 42.437 2.048 0.786 0.561 0.892 0.581 CB 1.425 75 residues pruned to eliminate duplicates Z: 55 42.736 2.054 0.845 0.590 0.926 0.648 CB 1.521 55 residues pruned to eliminate duplicates Z: 91 46.007 2.067 0.849 0.518 0.878 0.600 CB 1.420 91 residues pruned to eliminate duplicates Z: 66 49.973 2.076 0.913 0.630 0.923 0.554 CB 1.497 66 residues pruned to eliminate duplicates Z: 60 46.931 2.032 0.929 0.641 0.932 0.559 CB 1.466 60 residues pruned to eliminate duplicates Z: 44 31.366 1.986 0.937 0.438 0.930 0.512 CB 1.425 44 residues pruned to eliminate duplicates Z: 41 21.627 1.862 0.674 0.477 0.850 0.500 CA 1.321 41 residues pruned to eliminate duplicates Z: 33 23.780 1.942 0.601 0.559 0.938 0.625 CA 1.362 33 residues pruned to eliminate duplicates Z: 46 32.584 1.985 0.799 0.628 0.911 0.556 CB 1.323 46 residues pruned to eliminate duplicates Z: 64 44.303 2.043 0.900 0.595 0.889 0.603 CA 1.478 64 residues pruned to eliminate duplicates Z: 48 34.424 2.014 0.846 0.528 0.936 0.468 CB 1.404 48 residues pruned to eliminate duplicates Z: 14 13.759 1.818 0.378 0.679 1.000 0.615 CA 1.291 14 residues pruned to eliminate duplicates Z: 55 40.478 2.047 0.846 0.592 0.926 0.574 CB 1.441 55 residues pruned to eliminate duplicates Z: 16 7.663 1.722 0.429 0.516 0.600 0.400 CB 1.318 16 residues pruned to eliminate duplicates Z: 53 35.128 2.011 0.809 0.542 0.865 0.577 CA 1.485 53 residues pruned to eliminate duplicates Z: 63 32.924 1.999 0.611 0.537 0.903 0.532 CB 1.386 63 residues pruned to eliminate duplicates Z: 56 44.679 2.083 0.882 0.620 0.927 0.618 CB 1.480 56 residues pruned to eliminate duplicates Z: 36 19.786 1.880 0.651 0.487 0.829 0.514 CB 1.317 36 residues pruned to eliminate duplicates Z: 60 45.014 2.043 0.859 0.634 0.932 0.712 CB 1.460 60 residues pruned to eliminate duplicates Z: 20 28.306 2.039 0.859 0.844 0.895 0.789 CB 1.425 20 residues pruned to eliminate duplicates Z: 71 51.026 2.065 0.881 0.655 0.943 0.614 CB 1.443 71 residues pruned to eliminate duplicates Z: 24 36.021 2.159 1.070 0.628 0.957 0.696 CB 1.558 24 residues pruned to eliminate duplicates Z: 23 35.685 2.202 1.123 0.644 0.909 0.591 CB 1.565 23 residues pruned to eliminate duplicates Z: 76 45.304 2.022 0.848 0.598 0.920 0.627 CB 1.385 76 residues pruned to eliminate duplicates Z: 60 45.582 2.038 0.842 0.611 0.966 0.678 CB 1.472 60 residues pruned to eliminate duplicates Z: 30 35.971 2.103 0.934 0.681 0.931 0.655 CB 1.493 30 residues pruned to eliminate duplicates Z: 41 35.994 2.025 0.744 0.695 0.925 0.625 CB 1.457 41 residues pruned to eliminate duplicates Z: 20 24.883 2.010 0.844 0.860 0.842 0.737 CB 1.345 20 residues pruned to eliminate duplicates Z: 54 40.668 2.063 0.884 0.602 0.906 0.642 CB 1.440 52 residues pruned to eliminate duplicates Z: 19 31.606 2.093 0.875 0.868 0.944 0.833 CB 1.469 19 residues pruned to eliminate duplicates Z: 42 37.506 1.999 0.769 0.708 0.951 0.780 CB 1.442 42 residues pruned to eliminate duplicates Z: 83 45.111 2.067 0.703 0.559 0.939 0.598 CB 1.423 83 residues pruned to eliminate duplicates Z: 35 38.107 2.071 0.962 0.670 0.941 0.647 CB 1.461 35 residues pruned to eliminate duplicates Z: 28 34.791 2.153 1.069 0.631 0.926 0.704 CB 1.436 28 residues pruned to eliminate duplicates Z: 72 43.091 2.032 0.865 0.592 0.887 0.592 CB 1.393 72 residues pruned to eliminate duplicates Z: 31 23.520 2.044 0.979 0.476 0.833 0.533 CB 1.305 31 residues pruned to eliminate duplicates Z: 24 31.494 2.130 1.155 0.592 0.826 0.565 CA 1.586 24 residues pruned to eliminate duplicates Z: 26 32.601 2.101 1.142 0.566 0.960 0.600 CB 1.415 26 residues pruned to eliminate duplicates Z: 31 30.034 2.099 0.865 0.566 0.933 0.667 CB 1.408 31 residues pruned to eliminate duplicates Z: 23 34.850 2.136 1.070 0.627 0.955 0.682 CA 1.562 23 residues pruned to eliminate duplicates Z: 84 40.055 2.060 0.665 0.553 0.904 0.651 CB 1.347 45 residues pruned to eliminate duplicates Z: 6 5.316 1.622 0.212 0.652 1.000 0.600 CA 1.050 Z: 6 6.587 1.646 0.453 0.658 1.000 0.400 CA 1.064 6 residues pruned to eliminate duplicates Z: 6 5.208 1.644 0.424 0.643 0.800 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 15 8.719 1.754 0.703 0.419 0.786 0.500 CB 1.081 15 residues pruned to eliminate duplicates Z: 6 3.328 1.439 0.498 0.464 1.000 1.000 CA 0.717 6 residues pruned to eliminate duplicates Z: 7 5.577 1.849 0.593 0.535 0.667 0.667 CB 1.121 7 residues pruned to eliminate duplicates Z: 43 30.081 2.035 0.522 0.616 0.881 0.667 CB 1.524 43 residues pruned to eliminate duplicates Z: 49 30.396 2.011 0.567 0.583 0.875 0.688 CB 1.469 49 residues pruned to eliminate duplicates Z: 45 31.844 1.994 0.582 0.608 0.909 0.682 CB 1.511 45 residues pruned to eliminate duplicates Z: 47 30.917 1.976 0.580 0.606 0.891 0.717 CB 1.482 47 residues pruned to eliminate duplicates Z: 30 22.853 1.995 0.657 0.491 0.897 0.690 CB 1.444 30 residues pruned to eliminate duplicates Z: 42 32.871 2.046 0.663 0.598 0.878 0.756 CB 1.564 42 residues pruned to eliminate duplicates Z: 38 33.550 2.021 0.519 0.696 0.946 0.757 CA 1.588 38 residues pruned to eliminate duplicates Z: 47 26.055 1.965 0.534 0.529 0.848 0.652 CB 1.461 47 residues pruned to eliminate duplicates Z: 43 28.908 1.969 0.509 0.613 0.881 0.619 CB 1.530 43 residues pruned to eliminate duplicates Z: 48 26.150 1.967 0.485 0.555 0.872 0.638 CB 1.419 48 residues pruned to eliminate duplicates Z: 29 23.420 1.992 0.432 0.525 0.964 0.714 CB 1.570 29 residues pruned to eliminate duplicates Z: 48 29.608 1.997 0.485 0.565 0.915 0.681 CB 1.494 48 residues pruned to eliminate duplicates Z: 34 32.201 2.089 0.582 0.698 0.879 0.758 CB 1.611 34 residues pruned to eliminate duplicates Z: 38 34.001 2.031 0.499 0.718 0.946 0.811 CA 1.593 38 residues pruned to eliminate duplicates Z: 34 30.404 2.081 0.446 0.725 0.909 0.818 CA 1.579 34 residues pruned to eliminate duplicates Z: 35 19.627 2.014 0.394 0.472 0.853 0.618 CB 1.446 35 residues pruned to eliminate duplicates Z: 48 31.644 1.995 0.610 0.556 0.915 0.617 CB 1.488 48 residues pruned to eliminate duplicates Z: 33 33.585 2.116 0.386 0.703 1.000 0.656 CA 1.682 33 residues pruned to eliminate duplicates Z: 33 36.493 2.118 0.601 0.719 0.938 0.781 CA 1.665 33 residues pruned to eliminate duplicates Z: 43 32.027 1.979 0.599 0.592 0.952 0.690 CB 1.503 43 residues pruned to eliminate duplicates Z: 38 36.602 2.036 0.601 0.711 0.973 0.730 CA 1.566 38 residues pruned to eliminate duplicates Z: 38 34.398 2.045 0.512 0.716 0.946 0.757 CB 1.590 38 residues pruned to eliminate duplicates Z: 37 41.640 2.069 0.702 0.743 1.000 0.833 CB 1.585 40 residues pruned to eliminate duplicates Z: 17 30.072 2.027 0.695 0.948 1.000 1.000 CA 1.511 17 residues pruned to eliminate duplicates Z: 35 34.694 2.080 0.667 0.692 0.941 0.824 CB 1.529 35 residues pruned to eliminate duplicates Z: 39 40.254 2.020 0.765 0.701 0.974 0.711 CB 1.566 39 residues pruned to eliminate duplicates Z: 40 37.115 1.999 0.692 0.690 0.974 0.821 CB 1.516 40 residues pruned to eliminate duplicates Z: 34 36.383 2.093 0.612 0.698 0.970 0.727 CB 1.616 34 residues pruned to eliminate duplicates Z: 34 36.963 2.077 0.760 0.695 0.970 0.606 CB 1.520 34 residues pruned to eliminate duplicates Z: 43 33.932 1.982 0.667 0.628 0.952 0.643 CB 1.475 43 residues pruned to eliminate duplicates Z: 35 34.454 2.072 0.704 0.681 0.941 0.559 CB 1.505 35 residues pruned to eliminate duplicates Z: 34 36.652 2.072 0.719 0.674 0.970 0.788 CB 1.573 34 residues pruned to eliminate duplicates Z: 46 33.638 1.988 0.678 0.611 0.911 0.600 CB 1.484 46 residues pruned to eliminate duplicates Z: 38 38.748 2.026 0.783 0.720 0.973 0.676 CB 1.485 38 residues pruned to eliminate duplicates Z: 40 37.934 2.014 0.750 0.695 1.000 0.513 CB 1.443 40 residues pruned to eliminate duplicates Z: 52 35.222 1.973 0.678 0.615 0.941 0.667 CB 1.419 52 residues pruned to eliminate duplicates Z: 46 36.987 2.001 0.733 0.644 0.956 0.644 CB 1.455 46 residues pruned to eliminate duplicates Z: 38 40.081 2.042 0.781 0.723 0.973 0.595 CB 1.522 38 residues pruned to eliminate duplicates Z: 38 40.348 2.042 0.706 0.725 0.973 0.676 CB 1.597 38 residues pruned to eliminate duplicates Z: 38 38.332 2.027 0.741 0.710 0.973 0.649 CB 1.517 38 residues pruned to eliminate duplicates Z: 25 18.799 1.745 0.798 0.638 0.833 0.542 CB 1.289 23 residues pruned to eliminate duplicates Z: 7 5.515 1.523 0.614 0.725 0.667 0.500 CA 1.122 7 residues pruned to eliminate duplicates Z: 6 6.428 1.512 0.591 0.837 0.800 0.600 CA 1.117 6 residues pruned to eliminate duplicates Z: 17 11.241 1.739 0.847 0.326 0.875 0.312 CB 1.210 16 residues pruned to eliminate duplicates Z: 9 11.077 1.470 1.028 0.576 1.000 0.500 CA 1.221 9 residues pruned to eliminate duplicates Z: 9 4.615 1.630 0.671 0.103 0.875 0.375 CA 1.135 10 residues pruned to eliminate duplicates Z: 7 2.577 1.517 0.437 0.214 0.833 0.500 CA 0.811 7 residues pruned to eliminate duplicates Z: 8 6.032 1.844 0.565 0.108 1.000 0.429 CA 1.300 8 residues pruned to eliminate duplicates Z: 41 23.044 2.021 0.840 0.429 0.825 0.425 CB 1.279 41 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 10 B: 82 C: 50 D: 17 E: 12 CC for partial structure against native data = 42.08 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.466, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.767 for dens.mod. cycle 2 = 0.300, Contrast = 0.639, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.672, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.793 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.68 - 3.68 - 3.19 - 2.89 - 2.68 - 2.51 - 2.38 - 2.28 - 2.19 - 2.11 0.712 0.753 0.756 0.732 0.731 0.695 0.671 0.636 0.576 0.517 0.807 0.898 0.901 0.896 0.901 0.861 0.807 0.777 0.703 0.638 N 1476 1469 1496 1473 1444 1559 1481 1379 1471 1461 Estimated mean FOM = 0.678 Pseudo-free CC = 69.46 % Best trace (cycle 2 with CC 43.49%) was saved as ./1vk2-2.1-parrot-hancs/1vk2-2.1-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.9 - FFTs and peak-searches 5.4 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 250.2 - Tripeptide search 3922.8 - Chain tracing 0.0 - NCS analysis 5.8 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:47:27 Total time: 4186.57 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 70.08 Used memory is bytes: 12359112