null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:16:51 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-noncs/1vk2-2.1-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.ins Phases from ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.phi Native data from ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.hkl Listing output to ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.lst Phases output to ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.phs Poly-Ala trace output to ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 14709 Reflections read from file ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.phi 14709 Reflections read from file ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.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 = 0.270, Contrast = 0.141, Connect. = 0.616 for dens.mod. cycle 1 = 0.299, Contrast = 0.312, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.489, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.745 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.762 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.787 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 841 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 32.482 2.013 0.961 0.888 1.000 0.778 CB 1.398 B: 20 24.480 1.976 0.787 0.816 0.895 0.737 CB 1.351 20 residues pruned to eliminate duplicates C: 7 3.665 1.852 0.370 0.254 0.500 0.500 CB 1.563 D: 12 24.088 2.161 1.240 0.451 1.000 0.727 CB 1.578 E: 20 25.198 1.958 0.699 0.840 0.947 0.632 CB 1.369 20 residues pruned to eliminate duplicates F: 15 18.703 1.968 0.526 0.862 0.929 0.786 CB 1.316 G: 14 12.481 1.920 1.030 0.332 0.846 0.462 CB 1.262 14 residues pruned to eliminate duplicates H: 20 27.208 1.886 1.005 0.886 0.947 0.684 CB 1.257 20 residues pruned to eliminate duplicates I: 15 12.693 1.883 0.804 0.332 0.929 0.429 CB 1.292 15 residues pruned to eliminate duplicates J: 15 23.830 1.933 0.997 0.833 0.929 0.786 CB 1.333 15 residues pruned to eliminate duplicates K: 18 26.424 1.981 0.734 0.889 1.000 0.765 CB 1.344 18 residues pruned to eliminate duplicates L: 15 21.698 1.934 0.767 0.818 1.000 0.643 CB 1.288 15 residues pruned to eliminate duplicates M: 20 25.455 1.876 0.910 0.892 0.947 0.684 CB 1.236 20 residues pruned to eliminate duplicates N: 41 32.333 1.817 0.684 0.705 0.925 0.675 CB 1.499 O: 19 35.857 2.013 1.096 0.897 1.000 0.778 CB 1.434 19 residues pruned to eliminate duplicates P: 40 38.067 1.982 1.003 0.725 0.897 0.718 CB 1.396 19 residues pruned to eliminate duplicates Q: 16 20.136 1.836 0.896 0.803 1.000 0.667 CB 1.146 16 residues pruned to eliminate duplicates R: 10 9.734 1.524 0.545 0.737 0.889 0.444 CA 1.253 10 residues pruned to eliminate duplicates S: 15 26.011 1.969 0.930 0.834 1.000 0.714 CB 1.371 15 residues pruned to eliminate duplicates T: 20 23.992 1.940 0.643 0.875 1.000 0.842 CB 1.256 20 residues pruned to eliminate duplicates U: 22 35.943 2.133 1.180 0.688 0.952 0.810 CB 1.491 22 residues pruned to eliminate duplicates V: 40 33.655 1.883 0.676 0.697 0.923 0.692 CB 1.546 41 residues pruned to eliminate duplicates W: 9 9.861 1.909 0.100 0.810 0.875 0.500 CB 1.448 9 residues pruned to eliminate duplicates X: 16 22.167 1.864 0.568 0.910 1.000 0.867 CB 1.389 Y: 20 24.706 1.927 0.921 0.856 0.895 0.632 CB 1.262 20 residues pruned to eliminate duplicates Z: 10 8.457 1.607 0.634 0.795 0.778 0.556 CB 1.066 10 residues pruned to eliminate duplicates Z: 16 22.422 1.847 0.703 0.891 1.000 0.733 CA 1.323 16 residues pruned to eliminate duplicates Z: 8 13.617 1.962 0.473 0.837 0.857 0.857 CA 1.555 Z: 9 15.115 1.765 0.884 0.792 1.000 0.875 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 11.566 1.726 0.530 0.708 0.875 0.750 CA 1.465 9 residues pruned to eliminate duplicates Z: 15 24.926 1.926 0.962 0.916 1.000 0.857 CB 1.245 14 residues pruned to eliminate duplicates Z: 20 19.280 1.902 0.445 0.860 0.947 0.684 CB 1.250 20 residues pruned to eliminate duplicates Z: 18 29.627 1.878 0.862 0.896 1.000 0.941 CA 1.472 18 residues pruned to eliminate duplicates Z: 18 26.764 1.825 0.831 0.902 0.941 0.765 CA 1.472 18 residues pruned to eliminate duplicates Z: 18 28.314 1.789 0.930 0.947 1.000 0.941 CA 1.375 18 residues pruned to eliminate duplicates Z: 28 30.468 1.938 1.191 0.637 0.926 0.593 CB 1.312 16 residues pruned to eliminate duplicates Z: 19 26.111 1.863 0.560 0.950 1.000 1.000 CA 1.461 19 residues pruned to eliminate duplicates Z: 15 24.192 1.868 0.819 0.901 1.000 0.714 CB 1.358 16 residues pruned to eliminate duplicates Z: 18 32.375 1.903 0.854 0.880 1.000 0.588 CA 1.613 20 residues pruned to eliminate duplicates Z: 37 31.955 1.938 0.740 0.692 0.944 0.639 CB 1.403 32 residues pruned to eliminate duplicates Z: 22 31.605 2.038 1.187 0.638 0.952 0.667 CB 1.428 22 residues pruned to eliminate duplicates Z: 6 6.402 1.696 0.792 0.827 1.000 0.800 CB 0.710 6 residues pruned to eliminate duplicates Z: 11 8.241 1.605 0.194 0.768 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 18 34.491 1.901 0.909 0.938 1.000 0.706 CA 1.603 18 residues pruned to eliminate duplicates Z: 16 24.151 1.815 1.032 0.910 1.000 0.733 CB 1.199 16 residues pruned to eliminate duplicates Z: 18 24.541 1.952 1.028 0.713 1.000 0.647 CB 1.240 18 residues pruned to eliminate duplicates Z: 15 26.739 1.905 0.789 0.944 1.000 0.786 CB 1.452 15 residues pruned to eliminate duplicates Z: 22 22.234 1.792 0.691 0.797 0.952 0.857 CA 1.296 22 residues pruned to eliminate duplicates Z: 19 25.017 1.824 0.670 0.943 1.000 0.889 CA 1.341 19 residues pruned to eliminate duplicates Z: 15 27.940 1.890 0.978 0.931 1.000 0.929 CB 1.396 15 residues pruned to eliminate duplicates Z: 14 21.433 1.937 0.933 0.913 1.000 0.769 CB 1.124 14 residues pruned to eliminate duplicates Z: 17 21.786 1.828 0.753 0.851 0.875 0.750 CA 1.438 17 residues pruned to eliminate duplicates Z: 16 24.434 1.856 0.902 0.860 0.933 0.800 CB 1.408 16 residues pruned to eliminate duplicates Z: 7 13.208 1.844 0.545 0.860 1.000 0.667 CA 1.392 7 residues pruned to eliminate duplicates Z: 10 12.430 1.705 0.515 0.807 1.000 0.667 CA 1.228 10 residues pruned to eliminate duplicates Z: 15 15.667 1.862 1.087 0.328 0.929 0.643 CA 1.401 15 residues pruned to eliminate duplicates Z: 15 25.412 1.906 1.022 0.820 1.000 0.500 CB 1.334 15 residues pruned to eliminate duplicates Z: 9 11.296 1.644 0.430 0.841 1.000 1.000 CA 1.267 9 residues pruned to eliminate duplicates Z: 16 17.475 1.803 0.405 0.883 1.000 1.000 CA 1.288 16 residues pruned to eliminate duplicates Z: 16 24.095 1.837 0.899 0.914 1.000 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 21 23.497 1.874 0.785 0.885 0.900 0.600 CB 1.260 21 residues pruned to eliminate duplicates Z: 16 7.300 1.622 0.554 0.366 0.867 0.600 CB 0.997 Z: 18 35.839 1.887 1.067 0.923 1.000 0.529 CA 1.566 18 residues pruned to eliminate duplicates Z: 8 9.642 1.807 0.391 0.567 1.000 0.714 CB 1.359 Z: 35 29.018 1.883 0.656 0.614 0.941 0.706 CA 1.522 35 residues pruned to eliminate duplicates Z: 7 15.618 1.865 0.985 0.713 1.000 0.667 N 1.420 7 residues pruned to eliminate duplicates Z: 39 30.380 1.917 0.647 0.670 0.868 0.684 CA 1.537 39 residues pruned to eliminate duplicates Z: 20 28.423 1.821 0.766 0.936 1.000 0.632 CA 1.412 20 residues pruned to eliminate duplicates Z: 16 23.979 1.891 0.663 0.910 1.000 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 7 4.664 1.678 0.300 0.399 1.000 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 18 26.767 1.894 0.659 0.914 1.000 0.941 CA 1.461 18 residues pruned to eliminate duplicates Z: 18 29.441 1.881 0.768 0.932 1.000 1.000 CA 1.499 18 residues pruned to eliminate duplicates Z: 7 6.994 1.646 0.396 0.758 1.000 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 27 23.447 1.978 1.129 0.528 0.808 0.423 CB 1.315 27 residues pruned to eliminate duplicates Z: 20 21.104 1.883 0.681 0.869 0.947 0.684 CB 1.179 20 residues pruned to eliminate duplicates Z: 19 27.400 1.859 0.668 0.928 1.000 0.833 CA 1.458 19 residues pruned to eliminate duplicates Z: 16 24.524 1.829 0.806 0.882 1.000 0.800 CA 1.387 16 residues pruned to eliminate duplicates Z: 16 23.219 1.833 0.771 0.918 0.933 0.800 CB 1.396 16 residues pruned to eliminate duplicates Z: 16 17.935 1.997 1.054 0.383 0.867 0.667 CA 1.475 16 residues pruned to eliminate duplicates Z: 18 27.180 1.890 0.698 0.938 1.000 1.000 CA 1.429 18 residues pruned to eliminate duplicates Z: 9 18.663 1.838 1.024 0.899 1.000 0.875 CB 1.268 10 residues pruned to eliminate duplicates Z: 16 25.663 1.823 0.809 0.948 1.000 0.933 CA 1.388 16 residues pruned to eliminate duplicates Z: 34 28.959 1.927 0.510 0.742 0.909 0.788 CB 1.534 34 residues pruned to eliminate duplicates Z: 18 27.316 1.937 0.995 0.809 0.941 0.882 CB 1.392 18 residues pruned to eliminate duplicates Z: 8 8.567 1.632 0.766 0.550 0.857 0.714 N 1.248 Z: 44 23.213 1.927 0.666 0.551 0.884 0.744 CB 1.186 39 residues pruned to eliminate duplicates Z: 16 18.657 1.791 0.502 0.911 1.000 1.000 CA 1.270 15 residues pruned to eliminate duplicates Z: 20 23.432 1.930 0.847 0.840 0.842 0.684 CB 1.336 20 residues pruned to eliminate duplicates Z: 8 6.601 1.267 0.967 0.645 0.857 0.429 C 1.020 Z: 36 24.506 1.898 0.834 0.546 0.857 0.571 CB 1.328 38 residues pruned to eliminate duplicates Z: 18 33.584 1.902 1.025 0.912 1.000 0.706 CA 1.498 18 residues pruned to eliminate duplicates Z: 7 6.512 1.746 1.076 0.340 0.667 0.667 CB 1.310 Z: 19 30.014 1.862 0.778 0.955 1.000 0.833 CA 1.469 19 residues pruned to eliminate duplicates Z: 9 7.480 1.999 0.495 0.227 0.750 0.625 CB 1.622 9 residues pruned to eliminate duplicates Z: 9 15.809 1.923 0.563 0.860 1.000 0.750 CB 1.367 9 residues pruned to eliminate duplicates Z: 19 28.283 1.833 0.774 0.895 1.000 0.889 CA 1.469 19 residues pruned to eliminate duplicates Z: 10 7.028 1.633 0.398 0.609 0.889 0.333 N 1.041 Z: 17 13.900 1.780 0.418 0.670 0.812 0.750 CA 1.449 17 residues pruned to eliminate duplicates Z: 18 14.072 1.700 0.604 0.684 0.882 0.706 CB 1.198 18 residues pruned to eliminate duplicates Z: 16 7.360 1.636 0.717 0.356 0.800 0.400 CB 0.988 17 residues pruned to eliminate duplicates Z: 8 6.857 1.694 0.508 0.762 0.857 0.714 CB 0.938 8 residues pruned to eliminate duplicates Z: 9 4.933 1.620 0.117 0.550 0.750 0.625 CB 1.224 Z: 7 2.402 1.591 0.386 0.494 0.833 0.667 CB 0.537 Z: 17 35.871 1.894 1.084 0.954 1.000 0.812 CA 1.562 17 residues pruned to eliminate duplicates Z: 16 26.643 1.864 1.006 0.870 1.000 0.733 CB 1.343 16 residues pruned to eliminate duplicates Z: 18 8.484 1.663 0.391 0.417 0.824 0.412 CB 1.177 18 residues pruned to eliminate duplicates Z: 55 30.553 1.971 0.816 0.472 0.870 0.630 CB 1.373 54 residues pruned to eliminate duplicates Z: 16 26.790 1.860 0.864 0.926 1.000 0.667 CA 1.399 16 residues pruned to eliminate duplicates Z: 9 14.944 1.867 0.543 0.874 1.000 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 20 25.000 1.916 0.897 0.882 0.895 0.684 CB 1.276 20 residues pruned to eliminate duplicates Z: 10 8.232 1.704 0.624 0.461 0.778 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 34 18.768 1.786 0.673 0.560 0.879 0.455 CB 1.173 34 residues pruned to eliminate duplicates Z: 13 8.678 1.662 0.412 0.456 0.833 0.583 O 1.340 Z: 22 15.347 1.826 1.253 0.302 0.857 0.571 CB 1.184 21 residues pruned to eliminate duplicates Z: 17 18.502 1.842 0.822 0.661 0.938 0.688 CB 1.266 17 residues pruned to eliminate duplicates Z: 11 12.045 1.587 0.789 0.830 1.000 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 9 17.603 1.844 1.088 0.908 1.000 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 12 6.880 1.691 0.875 0.519 0.727 0.727 CB 0.882 11 residues pruned to eliminate duplicates Z: 6 5.658 2.057 1.204 0.201 0.800 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 3.415 1.492 0.352 0.381 0.800 0.400 N 1.075 Z: 7 3.429 1.514 0.111 0.372 1.000 0.667 CB 0.954 Z: 38 31.357 1.915 0.630 0.712 0.865 0.757 CA 1.576 38 residues pruned to eliminate duplicates Z: 17 24.150 1.866 0.936 0.756 0.875 0.750 CA 1.520 17 residues pruned to eliminate duplicates Z: 16 20.586 1.793 0.553 0.903 1.000 0.800 CA 1.361 16 residues pruned to eliminate duplicates Z: 39 30.159 1.886 0.631 0.683 0.921 0.737 CB 1.459 39 residues pruned to eliminate duplicates Z: 15 22.959 1.986 1.176 0.510 1.000 0.643 CB 1.406 15 residues pruned to eliminate duplicates Z: 15 13.537 1.722 0.266 0.897 1.000 0.857 CA 1.189 15 residues pruned to eliminate duplicates Z: 39 36.901 1.881 0.822 0.694 1.000 0.632 CB 1.463 40 residues pruned to eliminate duplicates Z: 7 7.573 1.926 0.644 0.546 0.667 0.667 CB 1.400 7 residues pruned to eliminate duplicates Z: 6 2.843 1.528 0.644 0.416 0.600 0.600 CB 0.922 Z: 20 26.985 1.940 0.711 0.873 0.947 0.789 CB 1.434 20 residues pruned to eliminate duplicates Z: 31 16.187 1.965 0.781 0.373 0.833 0.633 CB 1.161 31 residues pruned to eliminate duplicates Z: 17 22.922 1.822 0.727 0.947 1.000 0.625 CB 1.258 17 residues pruned to eliminate duplicates Z: 40 13.870 1.705 0.451 0.372 0.846 0.410 CB 1.216 55 residues pruned to eliminate duplicates Z: 10 15.132 1.783 0.690 0.833 1.000 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 17 22.918 1.833 0.564 0.918 0.938 0.938 CA 1.503 17 residues pruned to eliminate duplicates Z: 10 14.608 1.795 0.708 0.770 1.000 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 6 6.796 1.621 0.923 0.538 1.000 0.200 CB 0.939 6 residues pruned to eliminate duplicates Z: 18 11.151 1.707 0.293 0.638 0.882 0.706 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 30.647 1.908 1.345 0.870 1.000 0.643 CB 1.336 15 residues pruned to eliminate duplicates Z: 6 4.517 1.520 0.429 0.812 0.800 0.400 CB 0.886 Z: 26 20.901 1.926 1.012 0.569 0.840 0.680 CB 1.202 26 residues pruned to eliminate duplicates Z: 12 6.879 1.646 0.834 0.252 0.818 0.455 CB 1.116 12 residues pruned to eliminate duplicates Z: 15 25.107 1.921 0.929 0.856 1.000 0.500 CB 1.335 15 residues pruned to eliminate duplicates Z: 10 2.755 1.271 0.534 0.297 0.778 0.444 CB 0.760 Z: 12 16.257 2.113 1.135 0.393 0.909 0.636 CB 1.339 12 residues pruned to eliminate duplicates Z: 14 15.664 2.033 0.982 0.376 0.846 0.692 CB 1.456 14 residues pruned to eliminate duplicates Z: 6 4.275 1.477 0.425 0.791 0.800 0.400 CB 0.880 Z: 16 20.264 1.821 0.659 0.903 0.933 0.533 CA 1.323 16 residues pruned to eliminate duplicates Z: 7 3.080 1.552 0.822 0.459 0.833 0.667 CB 0.556 Z: 38 30.513 1.898 0.500 0.691 0.973 0.838 CB 1.520 38 residues pruned to eliminate duplicates Z: 46 28.441 1.820 0.676 0.631 0.889 0.711 CB 1.382 46 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 16 B: 37 C: 6 D: 111 CC for partial structure against native data = 41.25 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.457, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.646, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.686, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 837 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 218 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 29.819 2.093 1.144 0.899 1.000 0.615 CB 1.317 B: 21 30.156 2.012 0.797 0.877 0.950 0.700 CA 1.426 C: 20 28.221 2.011 0.970 0.897 0.842 0.737 CB 1.389 20 residues pruned to eliminate duplicates D: 55 36.172 2.176 0.881 0.490 0.889 0.630 CB 1.366 14 residues pruned to eliminate duplicates E: 15 19.839 2.021 0.632 0.861 0.929 0.786 CA 1.273 15 residues pruned to eliminate duplicates F: 20 30.206 2.051 1.018 0.846 0.895 0.737 CB 1.391 20 residues pruned to eliminate duplicates G: 20 34.028 2.039 0.952 0.885 1.000 0.579 CB 1.417 21 residues pruned to eliminate duplicates H: 16 21.150 1.862 0.917 0.861 0.933 0.667 CB 1.204 16 residues pruned to eliminate duplicates I: 12 23.575 2.179 1.270 0.480 0.909 0.636 CA 1.612 12 residues pruned to eliminate duplicates J: 8 15.641 2.155 0.682 0.877 0.714 0.714 CB 1.658 K: 15 28.268 1.988 1.077 0.910 1.000 0.357 CB 1.298 15 residues pruned to eliminate duplicates L: 14 17.103 2.044 0.590 0.888 0.846 0.692 CB 1.243 14 residues pruned to eliminate duplicates M: 9 9.434 1.846 0.342 0.781 0.750 0.500 CB 1.402 8 residues pruned to eliminate duplicates N: 41 37.334 2.077 0.697 0.696 0.925 0.750 CB 1.514 20 residues pruned to eliminate duplicates O: 17 24.312 1.978 0.613 0.898 1.000 0.875 CA 1.362 P: 10 13.817 1.812 0.600 0.816 0.889 0.667 CA 1.358 10 residues pruned to eliminate duplicates Q: 20 25.388 2.059 0.557 0.853 0.895 0.737 CB 1.502 20 residues pruned to eliminate duplicates R: 20 31.667 2.036 0.804 0.890 0.947 0.632 CA 1.503 20 residues pruned to eliminate duplicates S: 41 17.685 1.879 0.390 0.434 0.800 0.575 CB 1.432 41 residues pruned to eliminate duplicates T: 21 19.683 2.119 1.084 0.370 0.900 0.500 CB 1.273 12 residues pruned to eliminate duplicates U: 41 33.606 2.035 0.535 0.656 0.900 0.650 CA 1.635 9 residues pruned to eliminate duplicates V: 20 30.571 2.028 0.716 0.905 1.000 0.789 CB 1.434 20 residues pruned to eliminate duplicates W: 9 14.537 1.803 0.482 0.891 1.000 0.750 CB 1.384 9 residues pruned to eliminate duplicates X: 20 36.147 1.988 0.935 0.896 0.947 0.632 CA 1.630 20 residues pruned to eliminate duplicates Y: 19 28.534 2.030 0.626 0.892 0.944 0.944 CA 1.550 19 residues pruned to eliminate duplicates Z: 11 10.579 1.752 0.621 0.773 0.900 0.700 CB 1.028 11 residues pruned to eliminate duplicates Z: 22 26.447 1.944 0.662 0.821 0.905 0.762 CB 1.494 22 residues pruned to eliminate duplicates Z: 17 25.325 1.954 0.793 0.840 0.938 0.812 CA 1.438 17 residues pruned to eliminate duplicates Z: 19 28.854 2.013 0.674 0.893 0.944 0.944 CA 1.534 19 residues pruned to eliminate duplicates Z: 19 30.993 1.999 0.716 0.940 1.000 0.778 CA 1.479 20 residues pruned to eliminate duplicates Z: 16 33.862 2.010 0.976 0.923 1.000 1.000 CB 1.547 17 residues pruned to eliminate duplicates Z: 65 41.765 2.046 0.728 0.561 0.906 0.578 CB 1.536 62 residues pruned to eliminate duplicates Z: 20 25.785 2.016 0.591 0.891 0.947 0.789 CB 1.400 20 residues pruned to eliminate duplicates Z: 18 29.961 1.950 0.827 0.900 1.000 0.235 CB 1.457 18 residues pruned to eliminate duplicates Z: 18 28.057 2.028 0.582 0.870 1.000 0.765 CA 1.549 18 residues pruned to eliminate duplicates Z: 10 11.793 1.873 0.218 0.796 1.000 0.889 CA 1.329 10 residues pruned to eliminate duplicates Z: 19 30.633 2.010 0.627 0.916 1.000 0.667 CA 1.559 19 residues pruned to eliminate duplicates Z: 16 23.727 2.000 0.583 0.878 0.933 0.800 CA 1.505 16 residues pruned to eliminate duplicates Z: 30 39.481 2.136 1.020 0.690 0.931 0.724 CB 1.534 29 residues pruned to eliminate duplicates Z: 8 17.101 2.035 0.594 0.912 1.000 1.000 CA 1.411 8 residues pruned to eliminate duplicates Z: 75 45.957 2.084 0.810 0.616 0.892 0.541 CB 1.423 75 residues pruned to eliminate duplicates Z: 19 10.952 1.968 0.502 0.256 0.889 0.500 CB 1.300 19 residues pruned to eliminate duplicates Z: 19 23.462 1.972 0.332 0.941 1.000 1.000 CA 1.460 19 residues pruned to eliminate duplicates Z: 9 11.456 1.909 0.289 0.855 0.875 0.500 CB 1.389 9 residues pruned to eliminate duplicates Z: 8 18.527 2.064 0.733 0.831 0.857 0.571 CB 1.716 8 residues pruned to eliminate duplicates Z: 19 27.531 2.030 0.473 0.900 1.000 0.889 CA 1.550 19 residues pruned to eliminate duplicates Z: 38 37.130 2.076 0.582 0.699 0.919 0.757 CB 1.687 40 residues pruned to eliminate duplicates Z: 8 13.678 1.885 0.405 0.841 1.000 0.857 CB 1.455 8 residues pruned to eliminate duplicates Z: 19 36.731 2.029 0.878 0.856 1.000 0.667 CA 1.675 19 residues pruned to eliminate duplicates Z: 20 32.778 1.938 0.800 0.882 1.000 0.316 CA 1.560 19 residues pruned to eliminate duplicates Z: 16 27.236 1.965 0.901 0.932 0.933 0.733 CB 1.408 16 residues pruned to eliminate duplicates Z: 20 30.427 2.080 0.693 0.852 0.947 0.684 CB 1.548 20 residues pruned to eliminate duplicates Z: 17 27.836 1.975 0.733 0.899 1.000 0.875 CB 1.454 16 residues pruned to eliminate duplicates Z: 39 32.949 2.017 0.445 0.716 0.947 0.789 CA 1.593 40 residues pruned to eliminate duplicates Z: 20 23.653 2.013 0.614 0.869 0.895 0.684 CB 1.364 20 residues pruned to eliminate duplicates Z: 23 36.820 2.217 1.082 0.656 0.955 0.682 CB 1.541 23 residues pruned to eliminate duplicates Z: 20 36.527 1.958 0.902 0.897 1.000 0.316 CB 1.611 21 residues pruned to eliminate duplicates Z: 27 30.341 2.102 1.006 0.540 0.923 0.731 CB 1.470 27 residues pruned to eliminate duplicates Z: 17 19.202 1.914 0.445 0.870 0.938 0.750 CA 1.352 17 residues pruned to eliminate duplicates Z: 76 49.039 2.084 0.819 0.626 0.933 0.600 CB 1.422 76 residues pruned to eliminate duplicates Z: 17 18.476 2.011 1.029 0.410 0.938 0.500 CB 1.327 17 residues pruned to eliminate duplicates Z: 6 9.149 1.760 0.422 0.790 1.000 0.800 CB 1.268 Z: 30 23.648 1.950 0.640 0.642 0.828 0.552 CB 1.453 30 residues pruned to eliminate duplicates Z: 19 28.573 2.001 0.555 0.889 1.000 0.778 CA 1.559 19 residues pruned to eliminate duplicates Z: 9 10.937 1.819 0.542 0.822 0.750 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 20 28.481 1.958 0.605 0.875 1.000 0.737 CA 1.513 20 residues pruned to eliminate duplicates Z: 19 29.451 2.027 0.724 0.894 0.944 0.833 CA 1.509 19 residues pruned to eliminate duplicates Z: 15 22.755 2.029 1.173 0.861 0.786 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 10 10.147 1.773 0.460 0.845 0.667 0.444 CB 1.458 10 residues pruned to eliminate duplicates Z: 20 28.222 2.068 0.841 0.851 0.842 0.684 CB 1.495 20 residues pruned to eliminate duplicates Z: 19 34.307 2.007 0.796 0.904 1.000 0.556 CB 1.597 19 residues pruned to eliminate duplicates Z: 20 27.491 2.025 0.773 0.849 0.895 0.737 CB 1.455 20 residues pruned to eliminate duplicates Z: 11 8.633 1.661 0.536 0.761 0.800 0.700 CA 1.061 11 residues pruned to eliminate duplicates Z: 16 23.255 2.088 0.789 0.423 1.000 0.667 N 1.742 16 residues pruned to eliminate duplicates Z: 21 27.661 1.958 0.904 0.881 0.850 0.750 CA 1.413 21 residues pruned to eliminate duplicates Z: 17 18.612 1.874 0.489 0.879 1.000 0.875 CA 1.209 17 residues pruned to eliminate duplicates Z: 16 28.523 2.002 0.846 0.929 0.933 0.733 CB 1.495 16 residues pruned to eliminate duplicates Z: 9 19.805 1.788 1.074 0.847 1.000 1.000 CB 1.402 9 residues pruned to eliminate duplicates Z: 20 24.118 1.893 0.516 0.930 1.000 0.895 CA 1.349 20 residues pruned to eliminate duplicates Z: 8 8.646 1.666 0.817 0.652 1.000 0.429 CA 0.937 8 residues pruned to eliminate duplicates Z: 16 28.816 2.002 0.751 0.929 1.000 0.867 CB 1.486 16 residues pruned to eliminate duplicates Z: 8 10.127 1.884 0.308 0.807 1.000 1.000 CB 1.189 8 residues pruned to eliminate duplicates Z: 20 27.478 1.963 0.699 0.867 0.947 0.684 CB 1.459 20 residues pruned to eliminate duplicates Z: 9 5.857 1.733 0.366 0.411 0.875 0.625 N 1.098 Z: 14 7.996 1.700 0.506 0.444 0.846 0.538 CB 1.085 Z: 16 23.887 1.856 1.132 0.884 0.933 0.600 CB 1.206 16 residues pruned to eliminate duplicates Z: 6 8.516 1.829 0.721 0.629 0.800 0.600 CB 1.340 Z: 21 29.794 1.981 0.835 0.844 0.950 0.700 CB 1.436 21 residues pruned to eliminate duplicates Z: 16 23.365 2.004 0.441 0.901 1.000 0.800 CB 1.492 16 residues pruned to eliminate duplicates Z: 42 29.697 2.164 0.755 0.530 0.878 0.610 CB 1.350 42 residues pruned to eliminate duplicates Z: 6 3.445 1.385 0.567 0.474 0.800 0.600 N 0.911 Z: 19 22.961 1.996 0.302 0.887 1.000 0.889 CA 1.502 19 residues pruned to eliminate duplicates Z: 16 23.323 1.987 1.240 0.431 0.933 0.467 CB 1.556 16 residues pruned to eliminate duplicates Z: 18 18.025 2.038 0.999 0.613 0.765 0.294 CB 1.261 18 residues pruned to eliminate duplicates Z: 15 28.737 2.023 0.878 0.889 1.000 0.643 CB 1.455 16 residues pruned to eliminate duplicates Z: 6 5.439 1.541 0.225 0.778 0.800 0.600 CB 1.260 Z: 17 15.089 2.075 0.814 0.288 0.875 0.500 CB 1.452 17 residues pruned to eliminate duplicates Z: 15 23.810 2.034 0.449 0.911 1.000 0.929 CB 1.530 15 residues pruned to eliminate duplicates Z: 37 33.613 2.003 0.692 0.604 0.972 0.750 CB 1.540 37 residues pruned to eliminate duplicates Z: 18 20.791 1.955 1.126 0.393 0.882 0.706 CA 1.540 18 residues pruned to eliminate duplicates Z: 7 5.019 1.514 0.406 0.501 0.833 0.667 O 1.154 Z: 40 33.262 2.186 0.822 0.548 0.923 0.641 CB 1.382 40 residues pruned to eliminate duplicates Z: 15 22.679 2.010 0.447 0.910 1.000 1.000 CB 1.478 15 residues pruned to eliminate duplicates Z: 44 31.707 2.044 0.530 0.601 0.907 0.581 CB 1.548 44 residues pruned to eliminate duplicates Z: 6 5.367 1.903 0.736 0.374 0.600 0.400 CB 1.385 Z: 10 2.728 1.635 0.330 0.241 0.667 0.333 CB 0.846 9 residues pruned to eliminate duplicates Z: 6 9.465 1.940 0.362 0.729 1.000 0.600 CA 1.303 6 residues pruned to eliminate duplicates Z: 12 8.096 1.720 0.420 0.543 0.818 0.455 CB 1.171 14 residues pruned to eliminate duplicates Z: 19 31.577 2.082 0.673 0.919 1.000 0.778 CA 1.506 19 residues pruned to eliminate duplicates Z: 39 35.297 2.044 0.585 0.680 0.947 0.763 CA 1.581 39 residues pruned to eliminate duplicates Z: 18 16.945 1.827 0.551 0.671 0.882 0.647 CB 1.404 18 residues pruned to eliminate duplicates Z: 16 34.964 2.027 1.124 0.942 1.000 0.600 CB 1.454 16 residues pruned to eliminate duplicates Z: 10 10.897 1.786 0.258 0.784 1.000 0.667 CA 1.259 10 residues pruned to eliminate duplicates Z: 38 37.475 2.052 0.582 0.712 0.946 0.784 CB 1.656 38 residues pruned to eliminate duplicates Z: 20 28.006 2.015 0.788 0.910 0.947 0.789 CB 1.335 20 residues pruned to eliminate duplicates Z: 36 32.514 2.047 0.708 0.639 0.943 0.657 CB 1.464 36 residues pruned to eliminate duplicates Z: 20 22.106 1.965 0.775 0.875 0.842 0.632 CB 1.256 20 residues pruned to eliminate duplicates Z: 20 27.757 1.994 0.634 0.892 0.947 0.842 CB 1.482 20 residues pruned to eliminate duplicates Z: 16 18.108 1.890 0.227 0.917 1.000 0.933 CA 1.423 16 residues pruned to eliminate duplicates Z: 78 39.567 2.057 0.558 0.589 0.883 0.701 CB 1.463 78 residues pruned to eliminate duplicates Z: 8 7.019 1.736 0.949 0.800 1.000 0.714 CB 0.603 8 residues pruned to eliminate duplicates Z: 19 28.113 1.891 0.739 0.928 1.000 0.778 CA 1.412 19 residues pruned to eliminate duplicates Z: 6 8.623 1.760 0.841 0.682 0.800 0.800 CB 1.258 6 residues pruned to eliminate duplicates Z: 9 4.612 1.443 0.341 0.475 1.000 0.500 CB 0.864 Z: 9 18.247 1.914 0.687 0.887 1.000 0.500 CA 1.440 10 residues pruned to eliminate duplicates Z: 6 3.198 1.796 0.185 0.288 0.800 0.400 CA 1.066 Z: 88 41.267 1.974 0.596 0.533 0.908 0.678 CB 1.497 125 residues pruned to eliminate duplicates Z: 20 27.768 2.041 0.810 0.895 0.842 0.789 CB 1.468 20 residues pruned to eliminate duplicates Z: 6 3.406 1.610 -0.141 0.517 1.000 0.600 CB 1.084 Z: 10 16.768 2.114 0.946 0.491 0.889 0.556 CB 1.542 10 residues pruned to eliminate duplicates Z: 97 56.438 2.136 0.826 0.585 0.906 0.594 CB 1.502 112 residues pruned to eliminate duplicates Z: 15 22.167 1.914 0.876 0.811 1.000 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 38 44.567 2.071 0.752 0.739 1.000 0.703 CB 1.629 Z: 7 4.567 1.717 0.573 0.579 0.667 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 38 40.100 2.064 0.785 0.712 0.946 0.622 CB 1.561 38 residues pruned to eliminate duplicates Z: 15 35.131 2.060 1.091 0.945 1.000 0.714 CB 1.508 15 residues pruned to eliminate duplicates Z: 16 29.778 1.961 0.900 0.923 1.000 0.600 CB 1.450 16 residues pruned to eliminate duplicates 7 1.654 1.546 -0.249 0.342 0.833 0.333 CB 0.829 ? Z: 11 10.357 1.760 0.253 0.734 1.000 0.600 CA 1.203 11 residues pruned to eliminate duplicates Z: 34 20.947 2.055 0.879 0.371 0.848 0.485 CB 1.278 34 residues pruned to eliminate duplicates Z: 37 26.256 2.089 0.699 0.485 0.917 0.611 CB 1.365 37 residues pruned to eliminate duplicates Z: 89 47.276 2.131 0.810 0.510 0.886 0.580 CB 1.460 89 residues pruned to eliminate duplicates Z: 7 7.144 1.525 0.459 0.863 1.000 0.667 CB 0.962 6 residues pruned to eliminate duplicates Z: 34 25.786 1.914 0.505 0.630 0.909 0.758 N 1.517 34 residues pruned to eliminate duplicates Z: 25 22.330 2.162 0.964 0.440 0.875 0.583 CB 1.306 25 residues pruned to eliminate duplicates Z: 9 20.456 1.894 1.084 0.878 1.000 0.375 CB 1.330 9 residues pruned to eliminate duplicates Z: 11 20.382 2.285 0.924 0.415 1.000 0.700 CB 1.602 11 residues pruned to eliminate duplicates Z: 22 17.400 1.970 0.534 0.520 0.905 0.667 CB 1.361 22 residues pruned to eliminate duplicates Z: 43 36.112 2.050 0.642 0.699 0.929 0.690 CB 1.486 43 residues pruned to eliminate duplicates Z: 7 8.907 1.535 0.571 0.815 1.000 0.833 CB 1.147 7 residues pruned to eliminate duplicates Z: 12 16.840 2.029 1.102 0.824 0.818 0.455 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 29.673 2.263 0.927 0.908 1.000 1.000 CA 1.611 10 residues pruned to eliminate duplicates Z: 8 8.000 1.675 0.332 0.635 1.000 0.429 N 1.194 7 residues pruned to eliminate duplicates Z: 73 33.418 2.025 0.594 0.503 0.889 0.583 CB 1.368 73 residues pruned to eliminate duplicates Z: 6 9.663 1.584 0.613 0.850 1.000 0.800 CB 1.253 Z: 7 11.395 1.576 0.828 0.818 1.000 0.500 CA 1.225 6 residues pruned to eliminate duplicates Z: 37 38.497 2.073 0.607 0.704 0.944 0.861 CA 1.694 37 residues pruned to eliminate duplicates Z: 16 24.686 1.862 1.149 0.906 0.933 0.733 CB 1.214 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 22.864 2.001 0.657 0.799 0.938 0.812 CB 1.415 17 residues pruned to eliminate duplicates Z: 17 29.669 1.980 0.779 0.883 1.000 0.938 CB 1.522 17 residues pruned to eliminate duplicates Z: 17 26.968 1.969 0.737 0.847 1.000 0.875 CB 1.464 17 residues pruned to eliminate duplicates Z: 22 20.529 1.849 0.748 0.672 0.857 0.619 CB 1.380 22 residues pruned to eliminate duplicates Z: 18 23.164 1.936 0.836 0.809 0.941 0.824 CB 1.283 18 residues pruned to eliminate duplicates Z: 17 29.586 1.966 0.955 0.841 1.000 0.750 CB 1.435 17 residues pruned to eliminate duplicates Z: 19 26.050 1.912 0.991 0.766 0.944 0.556 CB 1.349 19 residues pruned to eliminate duplicates Z: 25 16.819 1.820 0.745 0.566 0.833 0.500 CB 1.217 25 residues pruned to eliminate duplicates Z: 17 30.745 1.920 1.072 0.842 1.000 0.375 CB 1.440 17 residues pruned to eliminate duplicates Z: 16 30.339 1.980 1.007 0.866 1.000 0.333 CB 1.443 16 residues pruned to eliminate duplicates Z: 17 26.931 1.942 0.956 0.824 0.938 0.875 CB 1.428 17 residues pruned to eliminate duplicates Z: 18 24.486 1.906 1.034 0.788 0.941 0.588 CB 1.264 18 residues pruned to eliminate duplicates Z: 19 25.695 1.988 0.946 0.726 0.944 0.611 CB 1.352 19 residues pruned to eliminate duplicates Z: 18 29.820 1.922 0.983 0.839 1.000 0.529 CB 1.417 18 residues pruned to eliminate duplicates Z: 37 38.651 2.076 0.524 0.711 1.000 0.722 CB 1.682 37 residues pruned to eliminate duplicates Z: 39 40.685 2.077 0.624 0.715 0.974 0.763 CB 1.654 39 residues pruned to eliminate duplicates Z: 38 37.203 2.096 0.504 0.691 0.973 0.703 CA 1.675 38 residues pruned to eliminate duplicates Z: 37 37.510 2.106 0.554 0.691 0.944 0.722 CA 1.698 37 residues pruned to eliminate duplicates Z: 37 38.522 2.093 0.554 0.719 0.972 0.694 CB 1.666 37 residues pruned to eliminate duplicates Z: 51 33.855 1.993 0.525 0.594 0.940 0.720 CB 1.531 51 residues pruned to eliminate duplicates Z: 11 17.833 1.915 0.706 0.711 1.000 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 37 35.973 2.098 0.503 0.689 0.972 0.778 CA 1.645 37 residues pruned to eliminate duplicates Z: 37 38.619 2.095 0.552 0.721 0.972 0.750 CA 1.668 37 residues pruned to eliminate duplicates Z: 47 30.055 1.975 0.559 0.581 0.891 0.652 CB 1.494 47 residues pruned to eliminate duplicates Z: 45 34.369 2.003 0.528 0.640 0.932 0.682 CB 1.594 45 residues pruned to eliminate duplicates Z: 37 35.679 2.091 0.474 0.704 0.972 0.833 CA 1.648 37 residues pruned to eliminate duplicates Z: 43 33.202 1.971 0.570 0.677 0.929 0.786 CB 1.514 43 residues pruned to eliminate duplicates Z: 38 40.082 2.062 0.668 0.692 1.000 0.784 CA 1.607 38 residues pruned to eliminate duplicates Z: 42 35.531 1.961 0.639 0.673 0.927 0.805 CA 1.588 42 residues pruned to eliminate duplicates Z: 38 38.428 2.037 0.664 0.708 0.946 0.757 CA 1.631 38 residues pruned to eliminate duplicates Z: 37 39.290 2.090 0.559 0.706 1.000 0.833 CA 1.666 37 residues pruned to eliminate duplicates Z: 37 41.541 2.083 0.695 0.712 0.972 0.750 CB 1.664 37 residues pruned to eliminate duplicates Z: 40 37.708 2.017 0.698 0.674 0.923 0.718 CB 1.627 40 residues pruned to eliminate duplicates Z: 38 40.658 2.087 0.674 0.711 0.973 0.757 CB 1.624 38 residues pruned to eliminate duplicates Z: 38 38.613 2.079 0.602 0.723 0.973 0.730 CB 1.602 38 residues pruned to eliminate duplicates Z: 51 34.124 1.974 0.611 0.595 0.940 0.700 CB 1.474 51 residues pruned to eliminate duplicates Z: 37 39.986 2.092 0.689 0.715 0.972 0.639 CB 1.596 37 residues pruned to eliminate duplicates Z: 52 35.155 1.950 0.715 0.604 0.922 0.608 CB 1.447 52 residues pruned to eliminate duplicates Z: 37 43.412 2.083 0.740 0.716 1.000 0.722 CB 1.641 37 residues pruned to eliminate duplicates Z: 45 35.862 2.010 0.655 0.619 0.955 0.477 CB 1.521 45 residues pruned to eliminate duplicates Z: 39 38.923 2.034 0.727 0.680 0.947 0.579 CB 1.608 39 residues pruned to eliminate duplicates Z: 38 42.457 2.059 0.766 0.717 1.000 0.622 CB 1.578 38 residues pruned to eliminate duplicates Z: 37 41.431 2.068 0.733 0.720 1.000 0.639 CB 1.579 37 residues pruned to eliminate duplicates Z: 37 42.415 2.078 0.718 0.723 0.972 0.639 CB 1.665 37 residues pruned to eliminate duplicates Z: 37 42.880 2.062 0.735 0.719 0.972 0.750 CB 1.686 37 residues pruned to eliminate duplicates Z: 53 34.375 1.917 0.680 0.578 0.962 0.519 CB 1.428 53 residues pruned to eliminate duplicates Z: 40 40.931 1.982 0.829 0.690 0.949 0.564 CB 1.601 40 residues pruned to eliminate duplicates Z: 38 38.010 2.057 0.676 0.704 0.919 0.649 CB 1.638 38 residues pruned to eliminate duplicates Z: 8 6.498 1.651 0.529 0.406 0.857 0.429 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 6.149 1.619 0.717 0.504 0.833 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 7 7.193 1.738 0.564 0.525 0.833 0.333 N 1.265 7 residues pruned to eliminate duplicates Z: 6 8.755 1.740 0.623 0.583 1.000 0.800 CB 1.280 6 residues pruned to eliminate duplicates Z: 14 8.449 1.793 0.936 0.377 0.769 0.538 CB 1.000 8 residues pruned to eliminate duplicates Z: 6 10.447 1.581 0.931 0.791 1.000 0.400 CA 1.186 6 residues pruned to eliminate duplicates Z: 18 9.385 1.711 0.799 0.252 0.824 0.471 CB 1.195 16 residues pruned to eliminate duplicates Z: 8 10.698 1.636 0.814 0.609 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 7.055 1.534 0.509 0.605 0.857 0.571 CA 1.216 8 residues pruned to eliminate duplicates Z: 6 7.094 1.986 0.809 0.326 0.800 0.600 CA 1.336 Z: 6 3.710 1.713 0.639 0.361 0.600 0.400 CA 1.143 6 residues pruned to eliminate duplicates Z: 14 7.165 1.777 0.664 0.306 0.769 0.462 CB 1.085 14 residues pruned to eliminate duplicates Z: 7 4.291 1.974 0.602 0.333 0.667 0.333 CB 0.998 Z: 9 5.745 1.631 0.668 0.392 0.750 0.375 CB 1.116 16 residues pruned to eliminate duplicates Z: 17 10.566 1.806 0.773 0.368 0.812 0.500 CB 1.169 19 residues pruned to eliminate duplicates Z: 6 8.259 1.924 1.197 0.319 1.000 0.400 CA 1.066 5 residues pruned to eliminate duplicates Z: 7 9.936 2.001 0.746 0.432 1.000 0.333 CA 1.246 7 residues pruned to eliminate duplicates Z: 22 20.281 2.173 0.918 0.441 0.810 0.429 CB 1.394 22 residues pruned to eliminate duplicates Z: 15 14.128 2.097 0.859 0.332 0.786 0.500 CB 1.482 15 residues pruned to eliminate duplicates Z: 34 29.270 2.107 0.959 0.588 0.879 0.515 CB 1.290 34 residues pruned to eliminate duplicates Z: 12 17.641 2.254 0.847 0.380 0.909 0.636 CA 1.597 13 residues pruned to eliminate duplicates Z: 6 2.010 1.655 1.019 0.380 0.600 0.600 CB 0.509 6 residues pruned to eliminate duplicates Z: 55 33.191 2.201 0.688 0.456 0.889 0.574 CB 1.431 55 residues pruned to eliminate duplicates 6 1.582 1.411 1.167 0.153 0.600 0.000 N 0.591 ? Z: 7 2.653 1.651 0.381 0.132 0.667 0.500 CB 1.128 Z: 10 12.125 1.867 0.245 0.807 1.000 0.889 CB 1.330 10 residues pruned to eliminate duplicates Z: 93 53.217 2.107 0.781 0.560 0.957 0.641 CB 1.458 100 residues pruned to eliminate duplicates Z: 55 38.889 2.175 0.753 0.485 0.963 0.648 CB 1.464 55 residues pruned to eliminate duplicates Z: 9 10.166 1.885 0.483 0.842 0.750 0.750 CA 1.277 9 residues pruned to eliminate duplicates Z: 100 48.176 2.106 0.685 0.535 0.919 0.616 CB 1.434 100 residues pruned to eliminate duplicates Z: 56 33.534 2.142 0.865 0.460 0.855 0.618 CB 1.379 56 residues pruned to eliminate duplicates Z: 55 30.056 2.163 0.674 0.455 0.870 0.630 CB 1.358 55 residues pruned to eliminate duplicates Z: 29 21.282 2.067 0.892 0.357 0.857 0.429 CB 1.401 29 residues pruned to eliminate duplicates Z: 78 42.413 2.102 0.589 0.582 0.922 0.662 CB 1.451 78 residues pruned to eliminate duplicates Z: 40 31.560 2.105 0.846 0.475 0.923 0.564 CB 1.445 40 residues pruned to eliminate duplicates Z: 84 41.217 2.066 0.647 0.549 0.867 0.566 CB 1.460 84 residues pruned to eliminate duplicates Z: 42 24.114 2.079 0.751 0.489 0.780 0.585 CB 1.340 42 residues pruned to eliminate duplicates Z: 99 55.721 2.136 0.745 0.584 0.939 0.684 CB 1.483 99 residues pruned to eliminate duplicates Z: 16 23.554 2.116 0.906 0.759 0.933 0.867 CB 1.284 16 residues pruned to eliminate duplicates Z: 101 52.380 2.121 0.729 0.575 0.930 0.610 CB 1.428 101 residues pruned to eliminate duplicates Z: 19 19.329 2.066 0.693 0.641 0.944 0.611 CB 1.209 19 residues pruned to eliminate duplicates Z: 70 41.871 2.023 0.745 0.574 0.942 0.580 CB 1.411 70 residues pruned to eliminate duplicates Z: 101 51.613 2.095 0.728 0.574 0.930 0.650 CB 1.427 101 residues pruned to eliminate duplicates Z: 55 36.735 2.176 0.761 0.474 0.926 0.648 CB 1.446 55 residues pruned to eliminate duplicates Z: 35 26.566 2.095 0.835 0.522 0.853 0.559 CB 1.360 35 residues pruned to eliminate duplicates Z: 70 38.465 2.045 0.609 0.572 0.913 0.551 CB 1.438 70 residues pruned to eliminate duplicates Z: 18 19.762 2.062 0.841 0.642 0.882 0.529 CB 1.253 18 residues pruned to eliminate duplicates Z: 45 26.624 2.122 0.842 0.421 0.818 0.477 CB 1.363 45 residues pruned to eliminate duplicates Z: 70 40.214 2.058 0.712 0.572 0.913 0.580 CB 1.404 70 residues pruned to eliminate duplicates Z: 77 46.705 2.085 0.716 0.590 0.947 0.579 CB 1.451 77 residues pruned to eliminate duplicates Z: 44 29.628 1.982 0.675 0.567 0.860 0.605 CB 1.482 44 residues pruned to eliminate duplicates Z: 17 19.982 2.067 0.895 0.419 0.875 0.625 CB 1.585 17 residues pruned to eliminate duplicates Z: 32 22.005 1.915 0.584 0.510 0.871 0.677 CB 1.481 32 residues pruned to eliminate duplicates Z: 16 17.678 2.112 0.960 0.394 0.867 0.733 CB 1.424 16 residues pruned to eliminate duplicates Z: 15 21.494 2.172 1.085 0.379 0.857 0.643 CB 1.683 15 residues pruned to eliminate duplicates Z: 33 31.386 2.088 1.122 0.472 0.906 0.594 CB 1.422 33 residues pruned to eliminate duplicates Z: 65 46.827 2.065 0.852 0.564 0.953 0.641 CB 1.510 65 residues pruned to eliminate duplicates Z: 53 43.917 2.083 0.900 0.608 0.923 0.673 CB 1.504 53 residues pruned to eliminate duplicates Z: 60 46.482 2.076 0.806 0.645 0.932 0.729 CB 1.512 60 residues pruned to eliminate duplicates Z: 44 32.255 1.946 0.789 0.590 0.907 0.651 CA 1.429 44 residues pruned to eliminate duplicates Z: 51 33.142 2.049 0.706 0.499 0.940 0.620 CB 1.427 51 residues pruned to eliminate duplicates Z: 52 37.925 2.040 0.779 0.561 0.941 0.627 CB 1.465 52 residues pruned to eliminate duplicates Z: 59 47.417 2.071 0.830 0.604 0.948 0.690 CA 1.569 59 residues pruned to eliminate duplicates Z: 47 30.416 1.986 0.721 0.530 0.891 0.478 CB 1.429 47 residues pruned to eliminate duplicates Z: 63 45.395 2.040 0.798 0.599 0.935 0.645 CB 1.528 63 residues pruned to eliminate duplicates Z: 73 37.584 2.076 0.727 0.477 0.889 0.667 CB 1.423 73 residues pruned to eliminate duplicates Z: 74 43.851 2.087 0.679 0.583 0.904 0.616 CB 1.495 74 residues pruned to eliminate duplicates Z: 55 41.608 2.024 0.869 0.574 0.926 0.611 CB 1.505 55 residues pruned to eliminate duplicates Z: 58 43.433 2.074 0.715 0.596 0.965 0.702 CA 1.529 58 residues pruned to eliminate duplicates Z: 57 39.641 2.034 0.770 0.545 0.946 0.589 CA 1.488 57 residues pruned to eliminate duplicates Z: 97 57.910 2.125 0.908 0.562 0.917 0.594 CB 1.498 97 residues pruned to eliminate duplicates Z: 98 51.013 2.117 0.776 0.555 0.928 0.608 CB 1.408 98 residues pruned to eliminate duplicates Z: 77 50.068 2.067 0.869 0.600 0.908 0.605 CB 1.487 77 residues pruned to eliminate duplicates Z: 41 36.300 2.055 0.597 0.669 0.975 0.700 CB 1.535 41 residues pruned to eliminate duplicates Z: 67 47.480 2.084 0.845 0.610 0.955 0.621 CB 1.434 67 residues pruned to eliminate duplicates Z: 73 48.747 2.073 0.842 0.598 0.917 0.514 CB 1.494 73 residues pruned to eliminate duplicates Z: 52 36.979 2.060 0.687 0.552 0.941 0.588 CA 1.505 52 residues pruned to eliminate duplicates Z: 46 37.468 2.014 0.894 0.618 0.933 0.689 CB 1.404 46 residues pruned to eliminate duplicates Z: 66 52.781 2.095 0.967 0.663 0.938 0.662 CB 1.456 66 residues pruned to eliminate duplicates Z: 61 45.840 2.073 0.806 0.606 0.950 0.667 CB 1.505 61 residues pruned to eliminate duplicates Z: 28 34.813 2.159 0.989 0.623 0.926 0.667 CB 1.500 28 residues pruned to eliminate duplicates Z: 37 36.033 2.081 0.732 0.698 0.944 0.694 CB 1.472 37 residues pruned to eliminate duplicates Z: 31 32.701 2.148 0.740 0.642 0.933 0.600 CB 1.498 31 residues pruned to eliminate duplicates Z: 26 30.735 2.126 0.973 0.552 0.880 0.480 CB 1.583 26 residues pruned to eliminate duplicates Z: 24 32.270 2.131 1.144 0.589 0.913 0.522 CB 1.481 24 residues pruned to eliminate duplicates Z: 38 31.928 1.996 0.718 0.604 0.946 0.595 CB 1.466 38 residues pruned to eliminate duplicates Z: 43 37.701 2.049 0.677 0.672 0.952 0.571 CB 1.517 43 residues pruned to eliminate duplicates Z: 63 46.450 2.095 0.834 0.598 0.935 0.597 CB 1.494 63 residues pruned to eliminate duplicates Z: 22 36.462 2.201 1.212 0.646 0.952 0.619 CB 1.498 22 residues pruned to eliminate duplicates Z: 41 37.202 2.064 0.801 0.684 0.900 0.675 CB 1.485 41 residues pruned to eliminate duplicates Z: 23 34.745 2.191 1.157 0.594 0.909 0.545 CB 1.576 23 residues pruned to eliminate duplicates Z: 42 39.549 2.054 0.783 0.687 0.927 0.659 CB 1.533 42 residues pruned to eliminate duplicates Z: 27 35.120 2.180 0.942 0.659 0.923 0.615 CB 1.521 27 residues pruned to eliminate duplicates Z: 30 35.526 2.139 0.898 0.664 0.897 0.621 CB 1.557 30 residues pruned to eliminate duplicates Z: 43 37.942 2.066 1.000 0.627 0.929 0.500 CB 1.353 43 residues pruned to eliminate duplicates Z: 23 29.575 2.117 0.920 0.640 0.955 0.773 CB 1.426 23 residues pruned to eliminate duplicates Z: 72 61.384 2.095 1.082 0.664 0.972 0.662 CB 1.476 72 residues pruned to eliminate duplicates Z: 7 4.453 1.588 0.435 0.375 0.833 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 36 29.214 1.989 0.895 0.547 0.886 0.571 CB 1.412 36 residues pruned to eliminate duplicates Z: 30 41.229 2.169 0.943 0.713 0.966 0.690 CB 1.551 30 residues pruned to eliminate duplicates Z: 34 33.375 2.087 0.952 0.596 0.879 0.576 CB 1.480 34 residues pruned to eliminate duplicates Z: 30 38.139 2.147 0.987 0.681 0.897 0.690 CB 1.568 30 residues pruned to eliminate duplicates Z: 32 32.461 2.106 0.922 0.612 0.903 0.645 CB 1.433 32 residues pruned to eliminate duplicates Z: 41 43.014 2.079 0.853 0.740 0.950 0.725 CB 1.498 41 residues pruned to eliminate duplicates Z: 9 14.986 2.032 0.544 0.814 0.875 0.750 CA 1.468 9 residues pruned to eliminate duplicates Z: 11 14.482 1.888 0.514 0.741 0.900 0.600 CA 1.434 11 residues pruned to eliminate duplicates Z: 31 30.767 2.093 0.852 0.605 0.900 0.667 CB 1.456 31 residues pruned to eliminate duplicates Z: 61 46.582 2.047 0.800 0.603 0.983 0.667 CB 1.505 61 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 16 B: 52 C: 16 D: 97 CC for partial structure against native data = 44.68 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.472, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.644, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.656, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.679, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.683, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 843 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 26.847 1.956 0.972 0.892 1.000 0.500 CB 1.336 B: 29 22.086 2.098 0.723 0.479 0.893 0.643 CB 1.320 C: 15 23.415 1.995 0.620 0.841 1.000 0.786 CA 1.444 15 residues pruned to eliminate duplicates D: 21 29.140 1.926 1.104 0.837 0.950 0.650 CB 1.266 E: 20 34.484 1.992 1.075 0.876 1.000 0.632 CB 1.390 20 residues pruned to eliminate duplicates F: 12 24.964 2.125 0.862 0.925 1.000 0.545 CB 1.335 12 residues pruned to eliminate duplicates G: 20 30.341 2.015 1.002 0.870 0.895 0.684 CB 1.408 20 residues pruned to eliminate duplicates H: 15 12.600 2.145 0.933 0.318 0.714 0.643 CB 1.390 15 residues pruned to eliminate duplicates I: 20 24.213 2.027 0.615 0.837 0.947 0.684 CB 1.340 20 residues pruned to eliminate duplicates J: 17 26.804 1.988 0.676 0.883 1.000 0.938 CA 1.453 K: 18 23.915 1.915 0.607 0.868 1.000 0.882 CA 1.378 17 residues pruned to eliminate duplicates L: 102 43.621 2.043 0.671 0.523 0.901 0.614 CB 1.380 68 residues pruned to eliminate duplicates M: 20 28.130 2.025 0.886 0.854 0.947 0.789 CB 1.317 20 residues pruned to eliminate duplicates N: 8 13.829 2.040 0.435 0.880 0.857 0.714 CA 1.509 O: 19 28.338 2.036 0.488 0.898 1.000 0.944 CA 1.577 P: 20 24.991 2.038 0.913 0.830 0.842 0.737 CB 1.313 20 residues pruned to eliminate duplicates Q: 95 50.997 2.078 0.875 0.528 0.904 0.617 CB 1.453 91 residues pruned to eliminate duplicates R: 15 28.022 2.038 0.964 0.807 1.000 0.571 CB 1.431 15 residues pruned to eliminate duplicates S: 53 32.293 2.004 0.476 0.570 0.942 0.692 CB 1.502 27 residues pruned to eliminate duplicates T: 16 27.936 1.934 0.865 0.841 1.000 0.600 CB 1.492 16 residues pruned to eliminate duplicates U: 19 30.463 2.078 0.797 0.903 0.944 0.833 CB 1.451 19 residues pruned to eliminate duplicates V: 9 13.110 1.844 0.524 0.829 0.875 0.625 CA 1.418 9 residues pruned to eliminate duplicates W: 20 29.897 2.015 1.050 0.897 0.842 0.789 CB 1.412 20 residues pruned to eliminate duplicates X: 18 25.794 2.082 0.545 0.880 1.000 0.882 CB 1.409 18 residues pruned to eliminate duplicates Y: 17 27.537 1.989 0.678 0.901 1.000 0.812 CB 1.471 17 residues pruned to eliminate duplicates Z: 9 8.669 1.906 0.586 0.756 0.750 0.750 CB 1.077 9 residues pruned to eliminate duplicates Z: 18 26.537 2.032 0.429 0.878 1.000 0.882 CA 1.609 18 residues pruned to eliminate duplicates Z: 17 23.060 1.933 0.584 0.859 1.000 0.812 CA 1.385 17 residues pruned to eliminate duplicates Z: 9 10.518 1.934 0.483 0.742 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 16.351 2.086 0.557 0.892 1.000 0.857 CB 1.367 8 residues pruned to eliminate duplicates Z: 12 3.475 1.567 0.205 0.300 0.727 0.364 CB 0.953 Z: 17 27.835 1.979 0.838 0.882 0.938 0.625 CB 1.477 18 residues pruned to eliminate duplicates Z: 41 33.043 2.013 0.499 0.673 0.925 0.775 CB 1.596 40 residues pruned to eliminate duplicates Z: 10 15.049 1.864 0.476 0.817 1.000 0.889 CA 1.384 9 residues pruned to eliminate duplicates Z: 10 10.440 1.807 0.304 0.745 0.889 0.556 CA 1.334 10 residues pruned to eliminate duplicates Z: 20 26.715 1.983 0.561 0.863 0.947 0.842 CA 1.532 20 residues pruned to eliminate duplicates Z: 20 25.169 2.042 0.772 0.847 0.895 0.789 CA 1.324 20 residues pruned to eliminate duplicates Z: 87 38.602 2.077 0.720 0.445 0.849 0.581 CB 1.453 87 residues pruned to eliminate duplicates Z: 19 38.936 2.003 0.930 0.930 1.000 0.500 CA 1.659 22 residues pruned to eliminate duplicates Z: 54 32.171 1.971 0.551 0.593 0.906 0.698 CB 1.460 54 residues pruned to eliminate duplicates Z: 20 30.762 1.954 0.793 0.907 0.947 0.789 CB 1.511 20 residues pruned to eliminate duplicates Z: 19 32.694 1.968 0.866 0.884 0.944 0.444 CB 1.606 19 residues pruned to eliminate duplicates Z: 19 33.649 1.977 0.897 0.901 0.944 0.556 CB 1.599 19 residues pruned to eliminate duplicates Z: 51 47.965 2.105 0.992 0.622 0.960 0.680 CB 1.502 51 residues pruned to eliminate duplicates Z: 16 29.636 2.030 0.745 0.933 1.000 0.867 CB 1.507 17 residues pruned to eliminate duplicates Z: 9 15.868 2.029 0.604 0.797 0.875 0.500 CB 1.519 9 residues pruned to eliminate duplicates Z: 19 21.608 2.038 0.352 0.899 0.944 0.778 CA 1.399 19 residues pruned to eliminate duplicates Z: 6 10.872 1.751 0.690 0.848 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 19 40.110 2.024 1.007 0.885 1.000 0.500 CB 1.681 19 residues pruned to eliminate duplicates Z: 19 29.347 1.978 0.590 0.883 1.000 0.556 CA 1.591 19 residues pruned to eliminate duplicates Z: 36 32.186 2.015 0.516 0.651 0.971 0.714 CB 1.594 36 residues pruned to eliminate duplicates Z: 19 24.972 1.973 0.370 0.936 1.000 0.778 CA 1.517 19 residues pruned to eliminate duplicates Z: 8 7.094 1.882 0.444 0.379 0.857 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 18 32.389 2.010 0.720 0.894 1.000 0.882 CA 1.629 18 residues pruned to eliminate duplicates Z: 14 13.426 1.588 0.511 0.823 0.923 0.385 CA 1.271 14 residues pruned to eliminate duplicates Z: 16 26.988 2.011 0.704 0.869 1.000 0.800 CB 1.486 16 residues pruned to eliminate duplicates Z: 8 13.641 2.033 0.295 0.895 1.000 0.857 CB 1.404 8 residues pruned to eliminate duplicates Z: 10 9.139 1.748 0.341 0.783 0.889 0.778 CB 1.140 10 residues pruned to eliminate duplicates Z: 8 11.250 2.043 0.453 0.856 0.857 0.857 CB 1.232 8 residues pruned to eliminate duplicates Z: 19 27.482 2.025 0.487 0.884 1.000 0.889 CA 1.554 19 residues pruned to eliminate duplicates Z: 20 22.172 2.047 0.464 0.855 0.895 0.789 CA 1.401 20 residues pruned to eliminate duplicates Z: 37 37.144 2.090 0.502 0.709 0.972 0.750 CB 1.677 37 residues pruned to eliminate duplicates Z: 23 38.866 2.179 1.246 0.640 0.955 0.636 CB 1.555 23 residues pruned to eliminate duplicates Z: 89 53.151 2.152 0.809 0.573 0.920 0.636 CB 1.474 96 residues pruned to eliminate duplicates Z: 18 38.091 2.054 0.975 0.938 0.941 0.588 CB 1.683 18 residues pruned to eliminate duplicates Z: 9 15.528 1.812 0.777 0.918 1.000 1.000 CB 1.202 9 residues pruned to eliminate duplicates Z: 24 35.965 2.204 1.016 0.621 0.957 0.652 CB 1.574 24 residues pruned to eliminate duplicates Z: 16 7.957 1.852 0.544 0.327 0.800 0.400 CB 1.085 16 residues pruned to eliminate duplicates Z: 16 19.812 1.992 1.194 0.448 0.867 0.600 CB 1.425 16 residues pruned to eliminate duplicates Z: 14 28.119 2.108 1.185 0.905 0.846 0.385 CB 1.425 14 residues pruned to eliminate duplicates Z: 15 33.843 2.015 1.319 0.936 1.000 0.714 CB 1.348 15 residues pruned to eliminate duplicates Z: 19 36.852 1.988 0.936 0.923 1.000 0.444 CB 1.586 19 residues pruned to eliminate duplicates Z: 57 44.425 2.053 0.881 0.594 0.964 0.607 CA 1.457 57 residues pruned to eliminate duplicates Z: 19 33.772 2.016 0.798 0.918 1.000 0.667 CA 1.549 19 residues pruned to eliminate duplicates Z: 18 15.300 1.787 0.823 0.561 0.882 0.412 CB 1.217 18 residues pruned to eliminate duplicates Z: 17 24.356 1.944 1.007 0.869 0.875 0.688 CB 1.302 17 residues pruned to eliminate duplicates Z: 12 3.578 1.793 0.744 0.222 0.545 0.364 CB 0.876 12 residues pruned to eliminate duplicates Z: 56 35.174 2.009 0.607 0.562 0.982 0.673 CB 1.409 56 residues pruned to eliminate duplicates Z: 19 36.715 1.991 0.857 0.930 1.000 0.389 CA 1.637 19 residues pruned to eliminate duplicates Z: 19 36.356 2.017 0.858 0.893 1.000 0.389 CB 1.641 19 residues pruned to eliminate duplicates Z: 18 27.073 2.077 0.728 0.885 0.941 0.765 CB 1.404 18 residues pruned to eliminate duplicates Z: 20 28.741 1.949 0.566 0.883 1.000 0.947 CA 1.562 20 residues pruned to eliminate duplicates Z: 10 15.259 1.898 0.651 0.880 0.889 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 22 8.876 1.485 0.750 0.352 0.857 0.524 CB 1.021 16 residues pruned to eliminate duplicates Z: 10 7.660 1.813 0.104 0.752 0.889 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 16 30.756 2.009 1.041 0.927 0.933 0.733 CB 1.453 16 residues pruned to eliminate duplicates Z: 9 18.288 1.949 0.727 0.891 0.875 0.625 CA 1.579 9 residues pruned to eliminate duplicates Z: 6 4.265 1.643 0.578 0.338 0.600 0.400 CA 1.464 Z: 31 18.817 2.029 0.592 0.539 0.867 0.467 CB 1.181 31 residues pruned to eliminate duplicates Z: 31 29.619 2.091 0.624 0.607 0.933 0.700 CA 1.542 29 residues pruned to eliminate duplicates Z: 27 20.166 2.112 0.619 0.411 0.923 0.615 CB 1.376 27 residues pruned to eliminate duplicates Z: 16 29.059 2.005 0.731 0.913 1.000 0.933 CA 1.530 16 residues pruned to eliminate duplicates Z: 18 19.492 1.885 0.469 0.921 0.882 0.882 CB 1.362 18 residues pruned to eliminate duplicates Z: 17 32.470 1.997 0.975 0.899 1.000 0.750 CB 1.471 17 residues pruned to eliminate duplicates Z: 6 6.612 1.720 0.256 0.681 1.000 0.800 CB 1.159 Z: 8 7.855 1.873 0.429 0.607 0.857 0.714 CB 1.169 Z: 7 6.182 1.537 0.120 0.839 1.000 0.833 N 1.095 Z: 18 36.579 2.049 0.852 0.956 1.000 0.824 CA 1.606 18 residues pruned to eliminate duplicates Z: 7 11.778 2.104 0.300 0.840 1.000 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 6.178 1.468 0.786 0.819 0.833 0.667 CA 0.875 7 residues pruned to eliminate duplicates Z: 9 5.995 1.722 0.669 0.374 0.750 0.375 CA 1.125 9 residues pruned to eliminate duplicates Z: 91 51.881 2.070 0.844 0.567 0.922 0.678 CB 1.456 91 residues pruned to eliminate duplicates Z: 15 26.262 2.030 0.782 0.915 1.000 0.857 CA 1.371 15 residues pruned to eliminate duplicates Z: 19 23.006 1.905 0.807 0.841 0.889 0.778 CA 1.322 19 residues pruned to eliminate duplicates Z: 9 7.898 1.734 0.762 0.800 0.875 0.625 CB 0.804 9 residues pruned to eliminate duplicates Z: 34 29.481 1.993 0.404 0.718 0.939 0.788 CB 1.603 34 residues pruned to eliminate duplicates Z: 42 32.571 2.004 0.766 0.502 0.927 0.561 CB 1.547 42 residues pruned to eliminate duplicates Z: 17 34.617 1.954 1.042 0.961 1.000 0.750 CB 1.484 16 residues pruned to eliminate duplicates Z: 20 30.217 1.976 0.684 0.881 0.947 0.842 CA 1.593 20 residues pruned to eliminate duplicates Z: 7 12.093 1.965 1.053 0.690 0.833 0.833 N 1.234 Z: 53 38.947 1.997 0.775 0.592 0.904 0.596 CB 1.544 53 residues pruned to eliminate duplicates Z: 9 17.757 1.870 0.785 0.839 1.000 0.750 CA 1.405 9 residues pruned to eliminate duplicates Z: 11 7.531 1.671 0.560 0.454 0.800 0.500 CB 1.197 Z: 37 25.924 1.965 0.621 0.591 0.917 0.639 CB 1.356 37 residues pruned to eliminate duplicates Z: 27 17.225 2.114 0.635 0.428 0.808 0.577 CB 1.304 27 residues pruned to eliminate duplicates Z: 23 20.599 1.991 0.271 0.770 0.909 0.864 CA 1.504 23 residues pruned to eliminate duplicates Z: 41 31.689 2.165 0.786 0.485 0.875 0.550 CB 1.503 41 residues pruned to eliminate duplicates Z: 20 29.010 2.010 0.826 0.863 0.947 0.474 CB 1.404 20 residues pruned to eliminate duplicates Z: 30 20.791 2.224 0.465 0.377 0.897 0.621 CB 1.507 30 residues pruned to eliminate duplicates Z: 13 4.890 1.583 0.501 0.308 0.667 0.250 CB 1.103 19 residues pruned to eliminate duplicates Z: 9 17.084 1.904 0.642 0.887 1.000 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 16 23.564 1.936 0.693 0.885 0.933 0.667 CB 1.436 16 residues pruned to eliminate duplicates Z: 21 17.004 1.897 0.557 0.539 0.900 0.600 CB 1.377 21 residues pruned to eliminate duplicates Z: 7 7.169 1.450 0.520 0.825 1.000 0.500 CB 1.001 7 residues pruned to eliminate duplicates Z: 15 20.835 1.940 0.712 0.878 1.000 0.643 CB 1.217 15 residues pruned to eliminate duplicates Z: 8 3.430 1.468 0.612 0.421 0.714 0.429 CA 0.833 Z: 53 33.954 1.975 0.666 0.591 0.923 0.481 CB 1.421 52 residues pruned to eliminate duplicates Z: 16 33.615 2.023 0.923 0.945 1.000 0.800 CB 1.544 16 residues pruned to eliminate duplicates Z: 19 27.637 2.014 0.931 0.858 0.889 0.500 CB 1.388 19 residues pruned to eliminate duplicates Z: 20 27.130 1.988 0.834 0.862 0.947 0.737 CB 1.322 20 residues pruned to eliminate duplicates Z: 17 7.135 1.510 0.497 0.404 0.812 0.438 CB 1.075 17 residues pruned to eliminate duplicates Z: 8 3.359 1.380 0.617 0.341 0.714 0.286 CB 0.947 Z: 9 9.043 1.806 0.719 0.838 0.750 0.750 CB 1.026 9 residues pruned to eliminate duplicates Z: 19 30.629 1.965 1.019 0.872 0.889 0.556 CB 1.492 19 residues pruned to eliminate duplicates Z: 6 5.414 1.378 0.304 0.775 1.000 0.400 CA 1.057 Z: 10 9.269 1.759 0.068 0.794 1.000 0.889 CA 1.271 10 residues pruned to eliminate duplicates Z: 91 50.257 2.035 0.720 0.595 0.911 0.667 CB 1.516 149 residues pruned to eliminate duplicates Z: 31 32.999 2.118 0.716 0.661 0.900 0.633 CB 1.587 31 residues pruned to eliminate duplicates Z: 47 31.096 2.005 0.408 0.632 0.935 0.717 CB 1.534 Z: 52 40.115 2.028 0.903 0.565 0.922 0.549 CA 1.484 52 residues pruned to eliminate duplicates Z: 55 43.765 2.034 0.952 0.589 0.926 0.648 CB 1.487 55 residues pruned to eliminate duplicates Z: 7 11.423 1.753 0.335 0.820 1.000 0.667 CA 1.510 7 residues pruned to eliminate duplicates 6 1.744 1.738 0.278 0.290 0.600 0.600 CB 0.741 ? Z: 60 39.407 2.013 0.699 0.567 0.949 0.678 CB 1.481 60 residues pruned to eliminate duplicates Z: 6 5.082 1.430 0.630 0.839 0.800 0.600 CA 0.910 Z: 6 7.128 1.895 0.874 0.731 1.000 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 19 26.652 2.068 0.587 0.894 0.944 0.833 CB 1.454 19 residues pruned to eliminate duplicates Z: 7 7.659 1.606 0.941 0.483 0.833 0.667 CA 1.225 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 31.016 2.058 0.742 0.922 1.000 0.933 CA 1.571 16 residues pruned to eliminate duplicates Z: 18 25.932 1.936 0.911 0.809 0.941 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 17 30.855 1.983 0.840 0.873 1.000 0.938 CB 1.540 17 residues pruned to eliminate duplicates Z: 17 30.535 1.965 0.955 0.854 1.000 0.938 CB 1.467 17 residues pruned to eliminate duplicates Z: 17 30.825 1.957 0.899 0.867 1.000 0.938 CB 1.518 17 residues pruned to eliminate duplicates Z: 18 22.070 1.906 0.807 0.779 0.941 0.647 CB 1.291 18 residues pruned to eliminate duplicates Z: 17 28.544 1.950 0.900 0.839 1.000 0.812 CB 1.439 17 residues pruned to eliminate duplicates Z: 18 24.848 1.898 0.962 0.767 0.941 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 17 25.456 1.929 0.881 0.779 1.000 0.562 CB 1.371 17 residues pruned to eliminate duplicates Z: 18 26.103 1.926 1.086 0.762 0.941 0.588 CB 1.326 18 residues pruned to eliminate duplicates Z: 17 26.632 1.961 1.099 0.800 0.938 0.438 CB 1.328 17 residues pruned to eliminate duplicates Z: 62 40.732 1.956 0.890 0.635 0.902 0.541 CB 1.378 62 residues pruned to eliminate duplicates Z: 19 25.827 1.843 1.121 0.792 0.944 0.722 CB 1.276 19 residues pruned to eliminate duplicates Z: 18 28.671 1.906 1.134 0.801 0.941 0.706 CB 1.397 18 residues pruned to eliminate duplicates Z: 52 35.526 1.989 0.525 0.592 0.961 0.686 CB 1.563 47 residues pruned to eliminate duplicates Z: 6 7.809 1.677 0.431 0.692 1.000 0.600 CA 1.221 6 residues pruned to eliminate duplicates Z: 53 32.782 1.994 0.533 0.575 0.923 0.692 CB 1.498 53 residues pruned to eliminate duplicates Z: 53 32.741 2.003 0.419 0.605 0.962 0.673 CB 1.504 53 residues pruned to eliminate duplicates Z: 57 30.062 1.922 0.540 0.570 0.893 0.625 CB 1.421 57 residues pruned to eliminate duplicates Z: 52 31.478 2.016 0.453 0.595 0.902 0.706 CB 1.524 52 residues pruned to eliminate duplicates Z: 46 35.599 2.037 0.591 0.612 0.933 0.800 CB 1.578 46 residues pruned to eliminate duplicates Z: 6 4.278 1.580 0.799 0.277 0.800 0.600 CA 1.082 6 residues pruned to eliminate duplicates Z: 49 33.632 2.044 0.503 0.588 0.938 0.667 CB 1.548 49 residues pruned to eliminate duplicates Z: 49 29.813 2.003 0.489 0.560 0.917 0.688 CB 1.486 49 residues pruned to eliminate duplicates Z: 56 32.160 1.944 0.549 0.559 0.927 0.709 CB 1.466 56 residues pruned to eliminate duplicates Z: 53 29.605 1.991 0.417 0.564 0.904 0.635 CB 1.514 53 residues pruned to eliminate duplicates Z: 53 32.470 2.011 0.459 0.600 0.923 0.692 CB 1.511 53 residues pruned to eliminate duplicates Z: 39 37.152 2.028 0.540 0.700 0.974 0.737 CB 1.651 39 residues pruned to eliminate duplicates Z: 39 34.770 2.043 0.527 0.692 0.947 0.737 CB 1.601 39 residues pruned to eliminate duplicates Z: 54 26.565 1.945 0.405 0.554 0.906 0.604 CB 1.399 54 residues pruned to eliminate duplicates Z: 39 33.660 2.033 0.429 0.693 0.974 0.658 CB 1.618 39 residues pruned to eliminate duplicates Z: 6 4.417 1.555 0.860 0.376 0.800 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 40 33.458 2.020 0.481 0.677 0.949 0.744 CB 1.604 40 residues pruned to eliminate duplicates Z: 39 35.937 2.061 0.536 0.695 0.947 0.711 CB 1.627 39 residues pruned to eliminate duplicates Z: 55 32.278 1.955 0.513 0.575 0.944 0.741 CB 1.463 55 residues pruned to eliminate duplicates Z: 7 15.839 2.133 0.358 0.864 1.000 0.667 CB 1.637 7 residues pruned to eliminate duplicates Z: 53 32.144 1.989 0.454 0.594 0.923 0.673 CB 1.526 53 residues pruned to eliminate duplicates Z: 34 35.728 2.076 0.565 0.673 1.000 0.788 CA 1.632 34 residues pruned to eliminate duplicates Z: 44 21.700 1.903 0.394 0.440 0.953 0.605 CB 1.391 44 residues pruned to eliminate duplicates Z: 47 32.400 2.034 0.497 0.612 0.913 0.630 CB 1.545 47 residues pruned to eliminate duplicates Z: 54 33.824 1.985 0.547 0.588 0.943 0.660 CB 1.474 54 residues pruned to eliminate duplicates Z: 53 32.616 2.004 0.486 0.597 0.923 0.712 CB 1.501 53 residues pruned to eliminate duplicates Z: 39 39.406 2.057 0.561 0.728 1.000 0.737 CB 1.621 39 residues pruned to eliminate duplicates Z: 39 35.215 2.045 0.522 0.691 0.947 0.737 CB 1.627 39 residues pruned to eliminate duplicates Z: 38 41.354 2.081 0.636 0.710 1.000 0.757 CB 1.650 38 residues pruned to eliminate duplicates Z: 40 35.698 2.009 0.586 0.678 0.949 0.641 CB 1.605 40 residues pruned to eliminate duplicates Z: 39 39.283 2.056 0.610 0.707 1.000 0.737 CB 1.595 39 residues pruned to eliminate duplicates Z: 53 33.145 2.000 0.526 0.591 0.923 0.673 CB 1.495 53 residues pruned to eliminate duplicates Z: 40 35.228 2.038 0.589 0.654 0.949 0.615 CB 1.592 40 residues pruned to eliminate duplicates Z: 39 39.387 2.041 0.641 0.702 0.974 0.632 CB 1.631 39 residues pruned to eliminate duplicates Z: 40 39.896 2.011 0.725 0.682 0.974 0.667 CB 1.599 40 residues pruned to eliminate duplicates Z: 53 35.878 1.999 0.638 0.591 0.942 0.615 CB 1.478 53 residues pruned to eliminate duplicates Z: 19 39.291 2.041 0.905 0.911 1.000 0.944 CB 1.688 21 residues pruned to eliminate duplicates Z: 18 37.327 2.061 0.950 0.930 0.941 0.588 CB 1.675 18 residues pruned to eliminate duplicates Z: 39 41.533 2.052 0.774 0.707 0.974 0.658 CB 1.574 39 residues pruned to eliminate duplicates Z: 40 38.969 2.028 0.752 0.683 0.949 0.590 CB 1.564 40 residues pruned to eliminate duplicates Z: 53 33.373 1.978 0.635 0.580 0.904 0.558 CB 1.466 53 residues pruned to eliminate duplicates Z: 40 40.663 2.040 0.744 0.690 0.974 0.487 CB 1.579 40 residues pruned to eliminate duplicates Z: 57 33.243 1.905 0.694 0.564 0.929 0.589 CB 1.393 53 residues pruned to eliminate duplicates Z: 20 35.269 2.021 0.904 0.852 0.947 0.579 CB 1.642 20 residues pruned to eliminate duplicates Z: 47 35.946 1.933 0.623 0.712 1.000 0.587 CB 1.394 47 residues pruned to eliminate duplicates Z: 8 4.217 1.577 0.702 0.272 0.571 0.571 O 1.346 5 residues pruned to eliminate duplicates Z: 6 6.698 1.470 0.640 0.734 0.800 0.400 C 1.259 6 residues pruned to eliminate duplicates Z: 13 10.008 1.777 0.831 0.349 0.917 0.333 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 10.010 1.551 0.953 0.836 1.000 0.200 CA 1.106 6 residues pruned to eliminate duplicates Z: 15 9.596 1.778 0.934 0.323 0.786 0.357 CB 1.153 15 residues pruned to eliminate duplicates Z: 8 9.090 1.579 0.492 0.612 1.000 1.000 CA 1.312 8 residues pruned to eliminate duplicates Z: 17 9.185 1.698 0.703 0.310 0.812 0.375 CB 1.206 17 residues pruned to eliminate duplicates Z: 7 6.175 2.008 0.974 0.125 0.833 0.500 CB 1.221 7 residues pruned to eliminate duplicates Z: 13 5.130 1.705 0.507 0.175 0.750 0.250 CB 1.139 13 residues pruned to eliminate duplicates Z: 13 11.217 1.716 0.901 0.341 0.917 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 7 8.930 2.032 0.795 0.286 0.833 0.500 CB 1.526 7 residues pruned to eliminate duplicates Z: 14 18.590 2.208 1.043 0.345 0.923 0.615 CB 1.465 14 residues pruned to eliminate duplicates Z: 32 22.509 2.218 0.763 0.425 0.839 0.548 CB 1.333 32 residues pruned to eliminate duplicates Z: 48 31.873 2.113 0.774 0.528 0.915 0.617 CB 1.319 48 residues pruned to eliminate duplicates Z: 13 17.076 2.251 1.068 0.392 0.833 0.500 CB 1.424 13 residues pruned to eliminate duplicates Z: 13 16.853 2.306 0.797 0.383 0.917 0.583 CB 1.451 13 residues pruned to eliminate duplicates Z: 13 17.600 2.291 0.935 0.373 0.917 0.500 CB 1.431 13 residues pruned to eliminate duplicates Z: 14 16.042 2.152 0.988 0.326 0.846 0.538 CB 1.488 14 residues pruned to eliminate duplicates Z: 27 22.834 2.260 0.651 0.399 0.923 0.538 CB 1.446 27 residues pruned to eliminate duplicates Z: 20 21.277 2.266 0.510 0.458 0.947 0.632 CB 1.572 20 residues pruned to eliminate duplicates Z: 20 16.843 2.161 0.612 0.362 0.895 0.579 CB 1.438 20 residues pruned to eliminate duplicates Z: 28 22.398 2.059 0.613 0.442 0.926 0.556 CB 1.487 27 residues pruned to eliminate duplicates Z: 8 12.520 2.078 0.206 0.759 1.000 0.857 CB 1.500 8 residues pruned to eliminate duplicates Z: 38 25.024 2.063 0.558 0.447 0.973 0.595 CB 1.389 37 residues pruned to eliminate duplicates Z: 9 15.357 1.813 0.550 0.874 1.000 0.625 CA 1.406 9 residues pruned to eliminate duplicates Z: 98 47.120 2.104 0.615 0.557 0.918 0.670 CB 1.452 98 residues pruned to eliminate duplicates Z: 29 24.207 2.137 0.666 0.605 0.893 0.643 CB 1.302 29 residues pruned to eliminate duplicates Z: 70 36.793 2.066 0.602 0.496 0.913 0.638 CA 1.472 70 residues pruned to eliminate duplicates Z: 28 18.978 2.089 0.492 0.393 0.889 0.630 CB 1.476 28 residues pruned to eliminate duplicates Z: 84 48.461 2.088 0.707 0.579 0.964 0.675 CB 1.434 84 residues pruned to eliminate duplicates Z: 97 43.755 2.066 0.604 0.535 0.948 0.635 CB 1.373 97 residues pruned to eliminate duplicates Z: 92 55.166 2.128 0.795 0.571 0.978 0.637 CB 1.445 92 residues pruned to eliminate duplicates Z: 54 37.364 2.199 0.767 0.500 0.925 0.623 CB 1.429 54 residues pruned to eliminate duplicates Z: 99 50.747 2.105 0.738 0.557 0.908 0.592 CB 1.459 99 residues pruned to eliminate duplicates Z: 67 43.434 2.065 0.796 0.599 0.939 0.621 CB 1.397 67 residues pruned to eliminate duplicates Z: 85 43.572 2.051 0.614 0.580 0.929 0.595 CB 1.432 85 residues pruned to eliminate duplicates Z: 57 30.401 2.137 0.665 0.484 0.857 0.643 CB 1.354 57 residues pruned to eliminate duplicates Z: 17 25.019 2.122 1.001 0.680 0.938 0.438 CB 1.332 17 residues pruned to eliminate duplicates Z: 77 44.467 2.045 0.798 0.573 0.895 0.566 CB 1.445 77 residues pruned to eliminate duplicates Z: 73 46.670 2.048 0.711 0.629 0.944 0.639 CB 1.471 73 residues pruned to eliminate duplicates Z: 82 44.593 2.059 0.694 0.553 0.975 0.654 CB 1.383 41 residues pruned to eliminate duplicates Z: 13 34.137 2.086 1.446 0.923 1.000 0.833 CB 1.357 9 residues pruned to eliminate duplicates Z: 12 33.350 2.127 1.411 0.931 1.000 0.727 CB 1.370 12 residues pruned to eliminate duplicates Z: 15 29.972 2.052 1.223 0.844 0.929 0.429 CB 1.407 13 residues pruned to eliminate duplicates Z: 13 24.017 2.014 1.248 0.756 0.917 0.417 CB 1.330 13 residues pruned to eliminate duplicates Z: 71 44.336 2.064 0.713 0.604 0.900 0.629 CA 1.507 71 residues pruned to eliminate duplicates Z: 96 53.613 2.127 0.790 0.551 0.905 0.568 CB 1.519 96 residues pruned to eliminate duplicates Z: 30 24.669 2.064 0.836 0.482 0.862 0.448 CB 1.428 30 residues pruned to eliminate duplicates Z: 58 33.395 2.016 0.614 0.545 0.895 0.667 CB 1.453 58 residues pruned to eliminate duplicates Z: 98 49.356 2.106 0.745 0.563 0.897 0.598 CB 1.430 98 residues pruned to eliminate duplicates Z: 74 51.894 2.070 0.817 0.635 0.959 0.562 CB 1.483 74 residues pruned to eliminate duplicates Z: 62 44.144 2.089 0.807 0.605 0.918 0.590 CB 1.475 62 residues pruned to eliminate duplicates Z: 75 49.703 2.070 0.821 0.615 0.946 0.662 CB 1.453 75 residues pruned to eliminate duplicates Z: 59 38.436 2.037 0.724 0.560 0.897 0.586 CB 1.512 59 residues pruned to eliminate duplicates Z: 54 42.910 2.085 0.743 0.583 0.962 0.736 CA 1.556 54 residues pruned to eliminate duplicates Z: 54 37.455 2.011 0.785 0.557 0.925 0.660 CB 1.466 54 residues pruned to eliminate duplicates Z: 53 38.279 2.063 0.844 0.549 0.904 0.635 CB 1.472 53 residues pruned to eliminate duplicates Z: 89 45.196 2.070 0.758 0.542 0.898 0.625 CB 1.415 32 residues pruned to eliminate duplicates Z: 6 3.789 1.841 0.603 0.308 1.000 0.600 CA 0.711 Z: 6 3.647 1.766 0.712 0.341 0.800 0.400 CA 0.802 6 residues pruned to eliminate duplicates Z: 50 41.020 2.017 0.816 0.578 1.000 0.633 CB 1.485 50 residues pruned to eliminate duplicates Z: 63 43.898 2.008 0.834 0.571 0.935 0.581 CB 1.511 63 residues pruned to eliminate duplicates Z: 43 35.376 2.025 0.714 0.608 0.952 0.714 CA 1.492 38 residues pruned to eliminate duplicates Z: 22 29.588 1.982 0.785 0.844 0.952 0.810 CB 1.426 22 residues pruned to eliminate duplicates Z: 41 39.366 2.039 0.811 0.711 0.925 0.650 CB 1.505 41 residues pruned to eliminate duplicates Z: 35 32.613 2.054 0.784 0.654 0.941 0.559 CB 1.404 35 residues pruned to eliminate duplicates Z: 59 37.468 2.026 0.678 0.547 0.948 0.621 CA 1.457 59 residues pruned to eliminate duplicates Z: 20 26.294 2.032 0.750 0.851 0.895 0.684 CB 1.404 20 residues pruned to eliminate duplicates Z: 35 30.862 2.064 0.795 0.653 0.824 0.559 CB 1.505 35 residues pruned to eliminate duplicates Z: 42 33.397 2.010 0.605 0.654 0.951 0.683 CA 1.472 42 residues pruned to eliminate duplicates Z: 36 35.575 2.055 0.841 0.640 0.943 0.543 CB 1.480 36 residues pruned to eliminate duplicates Z: 72 45.097 2.024 0.885 0.572 0.887 0.620 CA 1.475 61 residues pruned to eliminate duplicates Z: 19 30.669 2.107 0.643 0.898 1.000 0.778 CA 1.494 19 residues pruned to eliminate duplicates Z: 61 42.545 2.041 0.863 0.564 0.933 0.650 CA 1.455 61 residues pruned to eliminate duplicates Z: 34 32.907 2.057 1.013 0.606 0.879 0.515 CB 1.423 34 residues pruned to eliminate duplicates Z: 23 35.190 2.176 1.213 0.645 0.909 0.545 CB 1.497 23 residues pruned to eliminate duplicates Z: 59 40.118 2.037 0.862 0.546 0.897 0.603 CB 1.481 59 residues pruned to eliminate duplicates Z: 30 40.062 2.130 1.072 0.667 0.966 0.655 CB 1.496 30 residues pruned to eliminate duplicates Z: 31 40.942 2.133 1.002 0.652 0.967 0.567 CA 1.572 31 residues pruned to eliminate duplicates Z: 62 44.028 2.017 0.888 0.587 0.918 0.623 CB 1.483 62 residues pruned to eliminate duplicates Z: 29 39.851 2.160 0.962 0.693 0.964 0.786 CB 1.545 29 residues pruned to eliminate duplicates Z: 41 43.447 2.080 0.885 0.723 0.950 0.575 CB 1.508 41 residues pruned to eliminate duplicates Z: 42 40.197 2.048 0.781 0.704 0.951 0.683 CA 1.504 42 residues pruned to eliminate duplicates Z: 39 37.609 2.079 0.854 0.684 0.921 0.579 CB 1.451 39 residues pruned to eliminate duplicates Z: 44 35.006 2.023 0.902 0.636 0.837 0.581 CA 1.458 44 residues pruned to eliminate duplicates Z: 60 43.346 2.068 0.825 0.606 0.932 0.644 CB 1.451 60 residues pruned to eliminate duplicates Z: 41 41.307 2.082 0.882 0.711 0.925 0.650 CB 1.488 41 residues pruned to eliminate duplicates Z: 7 4.819 1.497 0.946 0.457 0.667 0.500 CA 1.058 Z: 6 8.443 1.699 1.160 0.480 1.000 0.800 CB 1.050 Z: 8 8.597 1.772 0.634 0.474 0.857 0.714 CB 1.345 8 residues pruned to eliminate duplicates Z: 32 36.077 2.123 0.909 0.620 0.903 0.677 CB 1.580 32 residues pruned to eliminate duplicates Z: 60 51.433 2.069 0.960 0.628 0.966 0.712 CB 1.515 60 residues pruned to eliminate duplicates Z: 32 27.389 2.069 0.817 0.611 0.839 0.677 CB 1.404 32 residues pruned to eliminate duplicates Z: 62 49.176 2.052 0.922 0.631 0.951 0.623 CB 1.484 62 residues pruned to eliminate duplicates Z: 30 40.741 2.162 1.083 0.680 0.931 0.655 CB 1.530 30 residues pruned to eliminate duplicates Z: 61 42.575 2.030 0.869 0.589 0.900 0.583 CB 1.477 73 residues pruned to eliminate duplicates Z: 10 16.156 1.869 0.747 0.741 1.000 0.556 CA 1.330 10 residues pruned to eliminate duplicates Z: 31 38.694 2.103 1.061 0.656 0.933 0.667 CB 1.511 31 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 17 B: 51 C: 14 D: 81 E: 6 CC for partial structure against native data = 38.51 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.446, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.639, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.654, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.667, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 861 peaks > 0.5 sigma used to seed fragment search Space for about 261 unique residues taking solvent into account 213 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 20.581 2.030 0.582 0.898 0.923 0.769 CB 1.378 B: 20 23.435 1.947 0.785 0.862 0.842 0.579 CB 1.349 C: 74 44.788 2.061 0.865 0.574 0.904 0.534 CB 1.405 34 residues pruned to eliminate duplicates D: 15 30.374 2.047 0.887 0.818 1.000 0.429 CB 1.593 22 residues pruned to eliminate duplicates E: 14 11.683 1.908 0.933 0.327 0.769 0.615 CB 1.382 14 residues pruned to eliminate duplicates F: 20 26.552 1.971 0.964 0.881 0.895 0.632 CB 1.273 20 residues pruned to eliminate duplicates G: 31 25.304 1.977 0.597 0.580 0.933 0.700 CA 1.452 31 residues pruned to eliminate duplicates H: 20 24.685 1.918 0.898 0.873 0.895 0.632 CB 1.266 20 residues pruned to eliminate duplicates I: 20 26.168 1.919 0.901 0.899 0.895 0.737 CB 1.315 20 residues pruned to eliminate duplicates J: 17 27.027 1.994 0.613 0.916 1.000 0.938 CA 1.484 K: 18 29.636 2.028 0.905 0.884 0.941 0.765 CB 1.429 18 residues pruned to eliminate duplicates L: 16 27.929 2.019 0.627 0.936 1.000 0.933 CB 1.529 17 residues pruned to eliminate duplicates M: 7 17.311 2.239 0.425 0.872 1.000 0.833 CB 1.614 N: 35 33.875 2.050 0.617 0.671 0.882 0.735 CA 1.697 O: 9 12.765 1.864 0.673 0.869 1.000 0.875 CB 1.058 9 residues pruned to eliminate duplicates P: 14 30.286 2.143 1.110 0.901 0.923 0.462 CB 1.436 14 residues pruned to eliminate duplicates Q: 8 11.476 1.913 0.330 0.887 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates R: 15 30.183 2.082 0.630 0.934 1.000 0.857 CB 1.657 15 residues pruned to eliminate duplicates S: 19 29.152 1.986 0.635 0.926 1.000 0.778 CA 1.483 17 residues pruned to eliminate duplicates T: 10 11.929 1.617 0.709 0.762 0.889 0.444 CA 1.284 10 residues pruned to eliminate duplicates U: 17 30.615 1.949 0.984 0.894 1.000 0.562 CA 1.420 16 residues pruned to eliminate duplicates V: 16 29.748 1.994 0.790 0.931 1.000 0.933 CA 1.504 16 residues pruned to eliminate duplicates W: 43 27.752 1.973 0.589 0.588 0.905 0.667 CA 1.388 43 residues pruned to eliminate duplicates X: 10 13.649 1.847 0.463 0.733 0.889 0.667 CA 1.536 10 residues pruned to eliminate duplicates Y: 11 18.980 2.113 1.088 0.481 0.900 0.800 CA 1.541 Z: 19 29.005 2.007 0.644 0.883 1.000 0.833 CA 1.499 19 residues pruned to eliminate duplicates Z: 16 26.279 2.018 0.560 0.937 0.933 0.867 CB 1.607 16 residues pruned to eliminate duplicates Z: 34 29.501 2.021 0.884 0.608 0.879 0.485 CB 1.385 27 residues pruned to eliminate duplicates Z: 12 19.994 1.747 1.122 0.767 0.909 0.455 N 1.411 12 residues pruned to eliminate duplicates Z: 14 26.945 2.189 0.802 0.895 0.923 0.846 CB 1.471 14 residues pruned to eliminate duplicates Z: 21 28.203 1.908 0.783 0.913 1.000 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 19 32.054 2.006 0.776 0.924 1.000 0.833 CA 1.489 19 residues pruned to eliminate duplicates Z: 7 15.773 2.229 0.367 0.887 1.000 1.000 CB 1.525 7 residues pruned to eliminate duplicates Z: 16 30.563 2.034 0.949 0.935 0.933 0.800 CB 1.487 17 residues pruned to eliminate duplicates Z: 16 27.833 1.988 0.657 0.940 1.000 0.867 CA 1.515 16 residues pruned to eliminate duplicates Z: 18 26.212 1.956 0.586 0.928 1.000 0.882 CA 1.435 18 residues pruned to eliminate duplicates Z: 15 25.319 2.067 0.626 0.857 1.000 0.714 CA 1.484 15 residues pruned to eliminate duplicates Z: 16 29.255 2.050 0.689 0.927 1.000 1.000 CB 1.529 16 residues pruned to eliminate duplicates Z: 47 32.317 1.961 0.643 0.600 0.870 0.652 CB 1.547 39 residues pruned to eliminate duplicates Z: 18 35.265 1.998 0.962 0.934 1.000 0.588 CA 1.521 19 residues pruned to eliminate duplicates Z: 38 33.124 2.058 0.523 0.696 0.919 0.784 CB 1.581 38 residues pruned to eliminate duplicates Z: 11 15.240 1.958 0.579 0.777 0.900 0.700 CA 1.356 11 residues pruned to eliminate duplicates Z: 21 24.185 1.881 0.549 0.906 1.000 0.900 CB 1.320 21 residues pruned to eliminate duplicates Z: 20 23.178 1.990 0.600 0.846 0.895 0.684 CB 1.387 20 residues pruned to eliminate duplicates Z: 25 30.406 2.095 1.020 0.604 0.875 0.542 CB 1.519 25 residues pruned to eliminate duplicates Z: 18 28.919 1.996 0.696 0.927 1.000 0.941 CA 1.452 17 residues pruned to eliminate duplicates Z: 18 26.801 1.998 0.502 0.945 1.000 0.882 CA 1.500 18 residues pruned to eliminate duplicates Z: 16 29.217 1.954 1.039 0.878 0.933 0.667 CB 1.472 16 residues pruned to eliminate duplicates Z: 19 27.543 2.064 0.744 0.895 0.944 0.833 CB 1.368 19 residues pruned to eliminate duplicates Z: 19 21.551 1.943 0.493 0.868 0.944 0.833 CA 1.356 19 residues pruned to eliminate duplicates Z: 15 19.972 1.906 0.998 0.863 0.786 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 18 34.656 1.986 1.012 0.893 0.941 0.529 CB 1.605 18 residues pruned to eliminate duplicates Z: 10 9.973 1.780 0.604 0.734 0.778 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 12 14.784 2.095 0.856 0.442 0.909 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 37 28.559 1.979 0.578 0.615 0.917 0.694 CA 1.492 37 residues pruned to eliminate duplicates Z: 18 22.994 1.967 0.806 0.874 0.765 0.235 CB 1.494 18 residues pruned to eliminate duplicates Z: 33 34.052 2.117 1.082 0.577 0.906 0.438 CB 1.400 33 residues pruned to eliminate duplicates Z: 19 36.455 1.981 0.910 0.921 1.000 0.556 CA 1.598 19 residues pruned to eliminate duplicates Z: 16 27.598 2.035 0.568 0.939 1.000 0.933 CB 1.552 16 residues pruned to eliminate duplicates Z: 9 15.008 1.771 0.803 0.777 1.000 1.000 CB 1.301 9 residues pruned to eliminate duplicates Z: 45 29.991 2.065 0.785 0.483 0.886 0.591 CB 1.409 41 residues pruned to eliminate duplicates Z: 19 31.684 2.002 0.751 0.878 1.000 0.778 CA 1.547 19 residues pruned to eliminate duplicates Z: 6 4.217 1.839 0.378 0.806 1.000 0.600 CB 0.569 6 residues pruned to eliminate duplicates Z: 8 6.397 1.946 0.380 0.399 0.714 0.714 CB 1.402 9 residues pruned to eliminate duplicates Z: 19 6.348 1.677 0.598 0.233 0.722 0.389 CB 1.055 Z: 20 22.251 1.961 0.537 0.850 0.947 0.789 CB 1.325 20 residues pruned to eliminate duplicates Z: 9 15.679 1.955 0.674 0.873 0.875 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 64 36.089 2.066 0.669 0.582 0.841 0.571 CB 1.448 64 residues pruned to eliminate duplicates Z: 18 31.660 2.001 0.784 0.889 1.000 0.706 CA 1.549 18 residues pruned to eliminate duplicates Z: 8 17.696 2.034 0.515 0.855 1.000 0.571 CA 1.602 8 residues pruned to eliminate duplicates Z: 16 31.588 2.004 0.911 0.913 1.000 0.800 CA 1.507 17 residues pruned to eliminate duplicates Z: 29 37.421 2.125 1.174 0.623 0.929 0.500 CB 1.468 29 residues pruned to eliminate duplicates Z: 10 16.669 1.768 0.862 0.884 1.000 0.778 CB 1.220 9 residues pruned to eliminate duplicates Z: 9 4.859 1.758 0.079 0.365 0.875 0.500 CB 1.196 Z: 41 29.332 2.120 0.704 0.533 0.875 0.600 CB 1.420 39 residues pruned to eliminate duplicates Z: 9 15.906 1.782 0.569 0.759 1.000 0.875 O 1.597 9 residues pruned to eliminate duplicates Z: 16 21.833 1.946 0.415 0.925 1.000 0.933 CB 1.437 16 residues pruned to eliminate duplicates Z: 20 32.701 1.941 0.954 0.889 0.947 0.632 CB 1.503 20 residues pruned to eliminate duplicates Z: 28 33.216 2.125 1.074 0.584 0.926 0.519 CB 1.446 28 residues pruned to eliminate duplicates Z: 9 7.328 1.673 0.336 0.885 0.750 0.625 CA 1.116 9 residues pruned to eliminate duplicates Z: 16 18.153 1.745 0.790 0.782 0.933 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 8 8.096 1.606 0.496 0.756 0.857 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 17 31.166 1.982 0.960 0.930 0.938 0.750 CB 1.496 17 residues pruned to eliminate duplicates Z: 20 20.575 1.932 0.461 0.812 0.895 0.842 CA 1.425 20 residues pruned to eliminate duplicates Z: 20 23.515 1.977 0.578 0.864 0.947 0.632 CA 1.338 20 residues pruned to eliminate duplicates Z: 20 15.262 1.983 0.824 0.511 0.789 0.263 CB 1.212 20 residues pruned to eliminate duplicates Z: 19 25.338 1.977 0.847 0.855 0.833 0.667 CB 1.449 19 residues pruned to eliminate duplicates Z: 18 19.141 2.016 0.421 0.843 0.882 0.588 CB 1.367 18 residues pruned to eliminate duplicates Z: 55 36.324 2.122 0.674 0.591 0.889 0.741 CB 1.436 32 residues pruned to eliminate duplicates Z: 16 33.890 1.976 1.205 0.948 1.000 0.467 CB 1.387 16 residues pruned to eliminate duplicates Z: 11 11.248 1.523 0.602 0.770 0.900 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 8 7.282 1.847 0.785 0.398 0.714 0.286 CA 1.302 8 residues pruned to eliminate duplicates Z: 8 4.080 1.689 0.222 0.318 0.714 0.571 CA 1.278 8 residues pruned to eliminate duplicates Z: 52 26.726 1.986 0.519 0.514 0.863 0.549 CB 1.418 52 residues pruned to eliminate duplicates Z: 18 24.680 1.973 0.514 0.903 1.000 0.824 CA 1.428 18 residues pruned to eliminate duplicates Z: 24 24.974 1.905 0.589 0.734 0.957 0.826 CA 1.457 24 residues pruned to eliminate duplicates Z: 48 36.169 2.089 0.830 0.550 0.936 0.681 CB 1.404 40 residues pruned to eliminate duplicates Z: 7 13.445 1.981 0.271 0.900 1.000 0.833 CA 1.557 7 residues pruned to eliminate duplicates Z: 6 4.044 1.558 0.599 0.605 0.800 0.800 O 0.822 Z: 18 40.192 1.993 1.120 0.933 1.000 0.647 CA 1.610 18 residues pruned to eliminate duplicates Z: 9 10.831 1.832 0.708 0.863 1.000 0.625 CB 0.898 Z: 40 29.266 2.014 0.546 0.635 0.897 0.692 CB 1.478 40 residues pruned to eliminate duplicates Z: 83 39.457 2.077 0.497 0.551 0.915 0.622 CB 1.457 83 residues pruned to eliminate duplicates Z: 8 10.537 1.877 0.195 0.899 1.000 1.000 CB 1.269 8 residues pruned to eliminate duplicates Z: 9 11.733 1.792 0.197 0.887 1.000 1.000 CA 1.395 10 residues pruned to eliminate duplicates Z: 26 25.143 2.090 0.897 0.526 0.880 0.600 CB 1.405 26 residues pruned to eliminate duplicates Z: 25 28.418 2.153 0.958 0.550 0.875 0.500 CB 1.498 25 residues pruned to eliminate duplicates Z: 20 20.937 1.989 0.550 0.594 0.895 0.579 CB 1.591 20 residues pruned to eliminate duplicates Z: 9 11.792 1.846 0.532 0.789 0.875 0.750 CA 1.307 9 residues pruned to eliminate duplicates Z: 16 21.554 1.943 0.509 0.910 1.000 0.800 CA 1.347 16 residues pruned to eliminate duplicates Z: 38 36.474 2.030 0.641 0.702 0.946 0.730 CA 1.583 38 residues pruned to eliminate duplicates Z: 19 22.133 1.906 0.728 0.872 0.833 0.611 CB 1.385 19 residues pruned to eliminate duplicates Z: 20 29.516 1.913 0.836 0.909 0.947 0.632 CB 1.444 20 residues pruned to eliminate duplicates Z: 21 26.341 2.031 1.024 0.695 0.950 0.400 CB 1.262 21 residues pruned to eliminate duplicates Z: 19 24.456 2.065 0.606 0.848 0.889 0.667 CB 1.451 19 residues pruned to eliminate duplicates Z: 20 20.685 1.971 0.584 0.754 0.895 0.632 CB 1.355 20 residues pruned to eliminate duplicates Z: 26 24.811 2.073 1.029 0.652 0.800 0.480 CB 1.280 26 residues pruned to eliminate duplicates Z: 17 16.323 1.846 1.167 0.478 0.812 0.500 N 1.284 17 residues pruned to eliminate duplicates Z: 16 8.199 1.807 0.885 0.348 0.733 0.600 CB 0.999 16 residues pruned to eliminate duplicates Z: 41 31.976 2.009 0.694 0.598 0.975 0.675 CA 1.388 41 residues pruned to eliminate duplicates Z: 18 26.136 2.021 0.838 0.875 0.882 0.588 CB 1.406 18 residues pruned to eliminate duplicates Z: 8 13.363 1.973 0.764 0.887 1.000 0.857 CB 1.046 8 residues pruned to eliminate duplicates 6 -0.140 1.270 0.436 0.296 0.600 0.600 CB-0.072 ? Z: 15 13.511 1.875 1.049 0.559 0.714 0.071 CB 1.243 15 residues pruned to eliminate duplicates Z: 11 15.951 2.089 0.861 0.507 0.900 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 7 9.431 1.889 0.490 0.463 1.000 0.500 CA 1.420 8 residues pruned to eliminate duplicates Z: 19 34.331 1.918 1.091 0.940 1.000 0.444 CB 1.401 19 residues pruned to eliminate duplicates Z: 11 9.338 1.615 0.376 0.714 1.000 0.600 CA 1.094 10 residues pruned to eliminate duplicates Z: 13 5.464 1.679 0.593 0.435 0.750 0.333 CB 0.841 Z: 9 14.247 1.971 0.728 0.624 0.875 0.750 CB 1.504 9 residues pruned to eliminate duplicates Z: 6 11.681 1.824 0.888 0.662 1.000 0.600 CB 1.305 6 residues pruned to eliminate duplicates Z: 22 18.910 1.887 0.739 0.552 0.857 0.810 CB 1.394 22 residues pruned to eliminate duplicates Z: 6 7.773 1.879 0.928 0.853 0.800 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 93 46.777 2.076 0.760 0.548 0.935 0.598 CB 1.363 93 residues pruned to eliminate duplicates Z: 15 32.685 2.039 1.131 0.937 1.000 0.429 CB 1.399 15 residues pruned to eliminate duplicates Z: 6 5.423 1.769 0.035 0.596 1.000 0.800 CA 1.209 9 residues pruned to eliminate duplicates Z: 22 30.388 1.942 0.662 0.850 1.000 0.857 CA 1.522 21 residues pruned to eliminate duplicates Z: 19 20.723 2.075 0.740 0.474 0.944 0.667 CB 1.470 19 residues pruned to eliminate duplicates Z: 30 26.578 2.133 0.494 0.627 0.966 0.655 CB 1.423 32 residues pruned to eliminate duplicates Z: 9 2.931 1.469 0.516 0.169 0.625 0.500 CB 1.112 Z: 28 10.642 1.703 0.460 0.317 0.815 0.481 CB 1.238 17 residues pruned to eliminate duplicates Z: 7 7.522 1.563 0.411 0.799 0.833 0.667 CA 1.286 7 residues pruned to eliminate duplicates Z: 20 22.817 1.945 0.849 0.833 0.842 0.632 CB 1.296 20 residues pruned to eliminate duplicates Z: 31 20.532 1.860 0.649 0.433 0.933 0.533 CB 1.404 31 residues pruned to eliminate duplicates Z: 10 7.227 1.886 0.373 0.485 0.778 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 67 35.649 1.962 0.687 0.566 0.909 0.712 CB 1.368 107 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 27.079 1.994 0.691 0.936 1.000 1.000 CA 1.397 16 residues pruned to eliminate duplicates Z: 16 29.079 2.007 0.760 0.926 1.000 0.867 CA 1.490 16 residues pruned to eliminate duplicates Z: 18 26.786 1.934 1.029 0.795 0.941 0.941 CB 1.357 18 residues pruned to eliminate duplicates Z: 20 23.317 1.889 0.909 0.761 0.895 0.737 CB 1.315 20 residues pruned to eliminate duplicates Z: 19 25.567 1.845 0.944 0.772 0.944 0.778 CB 1.399 19 residues pruned to eliminate duplicates Z: 18 27.931 1.935 0.886 0.808 0.941 0.647 CB 1.508 18 residues pruned to eliminate duplicates Z: 18 30.245 1.931 1.071 0.781 1.000 0.588 CB 1.431 18 residues pruned to eliminate duplicates Z: 19 26.395 1.899 1.029 0.755 0.944 0.778 CB 1.362 19 residues pruned to eliminate duplicates Z: 18 29.648 1.918 1.160 0.797 1.000 0.647 CB 1.339 18 residues pruned to eliminate duplicates Z: 21 21.292 1.779 0.908 0.732 0.950 0.600 CB 1.199 21 residues pruned to eliminate duplicates Z: 19 27.043 1.919 1.116 0.759 0.944 0.722 CB 1.320 19 residues pruned to eliminate duplicates Z: 17 30.620 1.964 0.900 0.863 1.000 0.625 CB 1.505 17 residues pruned to eliminate duplicates Z: 18 25.516 1.892 0.983 0.813 0.882 0.588 CB 1.425 18 residues pruned to eliminate duplicates Z: 17 31.029 1.993 1.225 0.836 0.938 0.562 CB 1.396 17 residues pruned to eliminate duplicates Z: 18 27.787 1.889 1.040 0.866 0.941 0.647 CB 1.360 18 residues pruned to eliminate duplicates Z: 56 28.806 1.905 0.507 0.535 0.909 0.618 CB 1.437 56 residues pruned to eliminate duplicates Z: 53 29.560 1.951 0.441 0.566 0.923 0.692 CB 1.481 53 residues pruned to eliminate duplicates Z: 53 33.050 1.938 0.575 0.563 0.981 0.635 CB 1.441 53 residues pruned to eliminate duplicates Z: 54 29.532 1.926 0.484 0.550 0.962 0.604 CB 1.404 54 residues pruned to eliminate duplicates Z: 53 30.451 1.962 0.424 0.597 0.942 0.692 CB 1.462 53 residues pruned to eliminate duplicates Z: 13 5.747 1.526 0.401 0.268 1.000 0.417 CB 1.011 13 residues pruned to eliminate duplicates Z: 51 37.613 2.008 0.573 0.642 0.960 0.740 CB 1.536 51 residues pruned to eliminate duplicates Z: 8 10.128 1.920 0.699 0.434 0.857 0.429 CB 1.466 8 residues pruned to eliminate duplicates Z: 16 8.556 1.768 0.609 0.268 0.867 0.400 CB 1.166 16 residues pruned to eliminate duplicates Z: 9 7.666 1.830 0.717 0.369 0.750 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 5.761 1.861 0.759 0.400 0.625 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 47 32.084 1.986 0.555 0.626 0.913 0.674 CB 1.490 47 residues pruned to eliminate duplicates Z: 53 33.298 1.986 0.552 0.573 0.923 0.654 CB 1.513 53 residues pruned to eliminate duplicates Z: 54 26.867 1.891 0.585 0.478 0.906 0.566 CB 1.391 54 residues pruned to eliminate duplicates Z: 54 28.943 1.941 0.472 0.557 0.906 0.623 CB 1.454 54 residues pruned to eliminate duplicates Z: 47 30.263 2.020 0.472 0.616 0.891 0.674 CB 1.509 47 residues pruned to eliminate duplicates Z: 30 21.860 1.990 0.550 0.472 0.897 0.586 CB 1.510 30 residues pruned to eliminate duplicates Z: 28 21.866 2.040 0.489 0.547 0.889 0.667 CB 1.489 28 residues pruned to eliminate duplicates Z: 38 33.298 2.062 0.595 0.693 0.892 0.622 CB 1.564 38 residues pruned to eliminate duplicates Z: 27 17.547 1.936 0.476 0.469 0.846 0.654 CB 1.469 27 residues pruned to eliminate duplicates Z: 40 36.877 2.050 0.687 0.683 0.923 0.744 CB 1.563 40 residues pruned to eliminate duplicates Z: 34 33.158 2.080 0.542 0.691 0.909 0.727 CA 1.662 34 residues pruned to eliminate duplicates Z: 37 31.199 2.016 0.437 0.671 0.972 0.694 CB 1.576 37 residues pruned to eliminate duplicates Z: 43 36.977 2.004 0.684 0.659 0.952 0.714 CB 1.532 43 residues pruned to eliminate duplicates Z: 38 36.156 2.054 0.514 0.689 0.973 0.784 CA 1.652 38 residues pruned to eliminate duplicates Z: 38 36.680 2.063 0.558 0.703 0.973 0.757 CB 1.602 38 residues pruned to eliminate duplicates Z: 37 28.473 1.981 0.388 0.671 0.944 0.750 CA 1.561 37 residues pruned to eliminate duplicates Z: 40 35.699 2.001 0.572 0.668 0.974 0.744 CB 1.598 40 residues pruned to eliminate duplicates Z: 39 33.968 2.033 0.565 0.694 0.947 0.737 CB 1.531 39 residues pruned to eliminate duplicates Z: 45 39.524 2.062 0.729 0.643 0.932 0.750 CB 1.570 45 residues pruned to eliminate duplicates Z: 46 33.539 2.045 0.529 0.629 0.911 0.689 CB 1.555 46 residues pruned to eliminate duplicates Z: 52 23.296 1.899 0.452 0.498 0.902 0.706 CB 1.314 52 residues pruned to eliminate duplicates Z: 52 25.080 1.931 0.522 0.528 0.863 0.627 CB 1.347 52 residues pruned to eliminate duplicates Z: 39 33.635 2.011 0.624 0.696 0.921 0.816 CA 1.517 39 residues pruned to eliminate duplicates Z: 33 22.442 2.015 0.415 0.553 0.906 0.750 CB 1.458 33 residues pruned to eliminate duplicates Z: 27 25.147 2.075 0.445 0.598 0.962 0.731 CA 1.558 27 residues pruned to eliminate duplicates Z: 52 26.189 1.935 0.532 0.555 0.843 0.608 CB 1.391 52 residues pruned to eliminate duplicates Z: 38 40.638 2.055 0.710 0.712 0.973 0.784 CB 1.612 38 residues pruned to eliminate duplicates Z: 38 39.919 2.037 0.728 0.715 0.973 0.730 CB 1.577 38 residues pruned to eliminate duplicates Z: 40 41.030 2.016 0.798 0.684 0.974 0.667 CB 1.571 40 residues pruned to eliminate duplicates Z: 50 36.890 2.018 0.707 0.623 0.898 0.673 CB 1.517 50 residues pruned to eliminate duplicates Z: 38 39.080 2.034 0.751 0.721 0.946 0.730 CB 1.562 38 residues pruned to eliminate duplicates Z: 39 40.193 2.003 0.766 0.716 0.974 0.632 CB 1.557 39 residues pruned to eliminate duplicates Z: 54 35.676 1.947 0.729 0.615 0.962 0.642 CB 1.356 54 residues pruned to eliminate duplicates Z: 53 33.216 1.949 0.770 0.599 0.846 0.615 CB 1.436 53 residues pruned to eliminate duplicates Z: 37 41.666 2.061 0.841 0.724 0.972 0.750 CB 1.538 37 residues pruned to eliminate duplicates Z: 55 32.558 1.926 0.781 0.569 0.870 0.574 CB 1.388 55 residues pruned to eliminate duplicates Z: 38 40.167 2.039 0.795 0.731 0.973 0.541 CB 1.506 38 residues pruned to eliminate duplicates Z: 39 40.965 2.053 0.846 0.702 1.000 0.579 CB 1.459 39 residues pruned to eliminate duplicates Z: 11 6.930 1.653 0.573 0.429 0.700 0.400 CB 1.296 11 residues pruned to eliminate duplicates Z: 13 12.526 1.859 0.693 0.360 0.917 0.583 CA 1.457 13 residues pruned to eliminate duplicates Z: 9 11.978 1.522 0.689 0.766 1.000 0.625 CB 1.301 14 residues pruned to eliminate duplicates Z: 6 7.784 1.620 0.569 0.752 0.800 0.400 CA 1.368 6 residues pruned to eliminate duplicates Z: 11 8.096 1.631 0.690 0.496 0.800 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 11 8.864 1.693 0.676 0.430 0.800 0.600 CA 1.328 11 residues pruned to eliminate duplicates Z: 9 7.704 1.530 0.324 0.568 1.000 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 13 11.369 1.853 0.683 0.392 0.917 0.417 CB 1.288 13 residues pruned to eliminate duplicates Z: 7 8.213 2.009 0.866 0.140 1.000 0.500 CA 1.398 7 residues pruned to eliminate duplicates Z: 9 5.036 1.801 0.702 0.103 0.750 0.375 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 5.623 1.660 0.903 0.461 0.667 0.667 CA 1.134 7 residues pruned to eliminate duplicates Z: 9 9.965 1.685 0.974 0.289 1.000 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 43 26.082 2.075 0.649 0.519 0.881 0.571 CB 1.310 43 residues pruned to eliminate duplicates Z: 19 22.294 2.091 0.958 0.632 0.833 0.667 CB 1.360 19 residues pruned to eliminate duplicates Z: 76 41.201 2.055 0.638 0.593 0.893 0.600 CB 1.448 76 residues pruned to eliminate duplicates Z: 81 39.171 2.081 0.486 0.563 0.900 0.625 CB 1.481 81 residues pruned to eliminate duplicates Z: 71 36.803 2.054 0.642 0.537 0.871 0.686 CB 1.444 71 residues pruned to eliminate duplicates Z: 92 47.323 2.093 0.677 0.544 0.945 0.681 CB 1.432 92 residues pruned to eliminate duplicates Z: 70 43.613 2.123 0.618 0.582 0.942 0.681 CB 1.499 70 residues pruned to eliminate duplicates Z: 73 40.984 2.093 0.634 0.544 0.931 0.611 CB 1.455 73 residues pruned to eliminate duplicates Z: 64 40.239 2.084 0.628 0.609 0.921 0.651 CB 1.463 64 residues pruned to eliminate duplicates Z: 17 21.470 2.111 0.905 0.715 0.875 0.500 CB 1.255 17 residues pruned to eliminate duplicates Z: 75 38.945 2.052 0.659 0.589 0.878 0.554 CB 1.390 75 residues pruned to eliminate duplicates Z: 70 38.707 2.047 0.664 0.590 0.899 0.638 CB 1.398 70 residues pruned to eliminate duplicates Z: 16 20.344 2.076 0.978 0.749 0.800 0.467 CB 1.281 16 residues pruned to eliminate duplicates Z: 72 44.335 2.077 0.671 0.628 0.930 0.620 CB 1.445 72 residues pruned to eliminate duplicates Z: 67 45.076 2.101 0.735 0.604 0.939 0.500 CB 1.468 67 residues pruned to eliminate duplicates Z: 55 36.254 2.160 0.842 0.466 0.907 0.537 CB 1.415 55 residues pruned to eliminate duplicates Z: 74 42.791 2.082 0.580 0.616 0.945 0.603 CB 1.444 74 residues pruned to eliminate duplicates Z: 39 30.700 2.088 0.936 0.479 0.868 0.500 CB 1.449 39 residues pruned to eliminate duplicates Z: 62 31.311 2.038 0.530 0.523 0.902 0.639 CB 1.394 62 residues pruned to eliminate duplicates Z: 54 34.049 2.031 0.604 0.544 0.943 0.566 CA 1.457 54 residues pruned to eliminate duplicates Z: 44 31.934 1.998 0.650 0.598 0.930 0.651 CA 1.446 44 residues pruned to eliminate duplicates Z: 54 38.744 2.074 0.667 0.654 0.943 0.642 CB 1.414 54 residues pruned to eliminate duplicates Z: 81 40.953 2.095 0.598 0.556 0.925 0.663 CB 1.400 49 residues pruned to eliminate duplicates Z: 7 7.379 1.803 0.829 0.533 0.667 0.500 CA 1.326 7 residues pruned to eliminate duplicates Z: 52 37.585 2.064 0.649 0.568 0.941 0.647 CA 1.539 49 residues pruned to eliminate duplicates Z: 6 6.193 1.873 0.663 0.298 1.000 0.800 CB 1.115 6 residues pruned to eliminate duplicates Z: 37 24.413 2.061 0.819 0.458 0.833 0.472 CB 1.360 23 residues pruned to eliminate duplicates Z: 6 4.750 1.603 0.272 0.550 1.000 0.800 CA 0.992 6 residues pruned to eliminate duplicates Z: 63 39.016 2.120 0.913 0.519 0.871 0.597 CB 1.377 63 residues pruned to eliminate duplicates Z: 52 33.018 2.009 0.625 0.559 0.902 0.647 CB 1.482 52 residues pruned to eliminate duplicates Z: 52 35.242 2.050 0.720 0.566 0.902 0.647 CA 1.456 52 residues pruned to eliminate duplicates Z: 91 50.292 2.106 0.826 0.554 0.922 0.589 CB 1.418 91 residues pruned to eliminate duplicates Z: 35 28.321 2.034 0.566 0.585 0.971 0.647 CB 1.447 35 residues pruned to eliminate duplicates Z: 56 37.205 2.029 0.720 0.539 0.964 0.564 CB 1.436 56 residues pruned to eliminate duplicates Z: 91 44.235 2.065 0.758 0.527 0.889 0.511 CB 1.408 91 residues pruned to eliminate duplicates Z: 34 27.344 2.011 0.586 0.587 0.909 0.606 CA 1.510 34 residues pruned to eliminate duplicates Z: 68 44.007 2.052 0.782 0.592 0.955 0.522 CB 1.409 67 residues pruned to eliminate duplicates Z: 20 23.667 1.968 0.719 0.874 0.895 0.737 CB 1.306 20 residues pruned to eliminate duplicates Z: 61 38.744 2.024 0.663 0.574 0.967 0.617 CA 1.431 61 residues pruned to eliminate duplicates Z: 14 10.040 1.804 0.163 0.694 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 34 29.747 2.012 0.693 0.615 0.939 0.667 CA 1.451 34 residues pruned to eliminate duplicates Z: 35 28.257 2.010 0.731 0.604 0.882 0.588 CA 1.430 35 residues pruned to eliminate duplicates Z: 64 40.679 2.003 0.742 0.566 0.921 0.556 CB 1.496 64 residues pruned to eliminate duplicates Z: 80 34.315 2.057 0.467 0.509 0.899 0.633 CB 1.412 80 residues pruned to eliminate duplicates Z: 99 49.609 2.090 0.789 0.561 0.888 0.582 CB 1.423 74 residues pruned to eliminate duplicates Z: 12 10.868 1.797 0.259 0.672 0.909 0.636 CA 1.359 12 residues pruned to eliminate duplicates Z: 24 24.733 2.140 0.625 0.567 0.913 0.435 CB 1.523 24 residues pruned to eliminate duplicates Z: 23 29.028 2.148 0.765 0.608 0.955 0.545 CB 1.543 23 residues pruned to eliminate duplicates Z: 42 36.918 2.064 1.005 0.501 0.927 0.488 CB 1.501 42 residues pruned to eliminate duplicates Z: 27 26.119 2.078 0.760 0.637 0.885 0.654 CB 1.392 27 residues pruned to eliminate duplicates Z: 28 27.568 2.132 0.679 0.586 0.926 0.556 CB 1.473 28 residues pruned to eliminate duplicates Z: 23 28.616 2.177 0.839 0.580 0.909 0.500 CB 1.553 23 residues pruned to eliminate duplicates Z: 29 25.613 2.055 0.668 0.575 0.857 0.500 CB 1.532 29 residues pruned to eliminate duplicates Z: 35 22.346 1.965 0.664 0.505 0.824 0.412 CB 1.416 35 residues pruned to eliminate duplicates Z: 22 35.661 2.212 1.072 0.646 0.952 0.524 CB 1.555 22 residues pruned to eliminate duplicates Z: 25 27.810 2.102 0.792 0.545 0.958 0.542 CB 1.504 25 residues pruned to eliminate duplicates Z: 53 39.311 2.152 0.823 0.602 0.885 0.712 CB 1.425 53 residues pruned to eliminate duplicates Z: 28 32.212 2.143 0.969 0.614 0.926 0.630 CB 1.424 28 residues pruned to eliminate duplicates Z: 31 31.510 2.118 0.730 0.654 0.867 0.667 CB 1.570 31 residues pruned to eliminate duplicates Z: 31 32.535 2.121 0.844 0.652 0.900 0.767 CB 1.465 31 residues pruned to eliminate duplicates Z: 25 30.382 2.139 1.073 0.572 0.875 0.500 CB 1.490 25 residues pruned to eliminate duplicates Z: 32 37.222 2.093 0.918 0.656 0.935 0.581 CB 1.540 32 residues pruned to eliminate duplicates Z: 26 29.789 2.082 1.022 0.617 0.880 0.560 CB 1.440 26 residues pruned to eliminate duplicates Z: 70 41.919 2.149 0.798 0.530 0.899 0.667 CB 1.411 70 residues pruned to eliminate duplicates Z: 57 33.089 2.131 0.661 0.537 0.875 0.571 CB 1.376 57 residues pruned to eliminate duplicates Z: 56 35.288 2.156 0.715 0.550 0.855 0.618 CB 1.434 56 residues pruned to eliminate duplicates Z: 81 40.844 2.091 0.617 0.558 0.900 0.650 CB 1.419 81 residues pruned to eliminate duplicates Z: 57 32.282 2.133 0.783 0.470 0.875 0.625 CB 1.337 57 residues pruned to eliminate duplicates Z: 33 20.739 2.063 0.728 0.432 0.844 0.594 CB 1.307 33 residues pruned to eliminate duplicates Z: 10 12.661 1.907 0.367 0.672 1.000 0.889 CB 1.381 10 residues pruned to eliminate duplicates Z: 41 31.559 2.143 0.725 0.549 0.925 0.650 CB 1.391 42 residues pruned to eliminate duplicates Z: 6 10.923 2.211 -0.019 0.884 1.000 1.000 CB 1.627 6 residues pruned to eliminate duplicates Z: 46 26.900 2.086 0.725 0.491 0.867 0.644 CB 1.297 46 residues pruned to eliminate duplicates Z: 27 23.294 2.162 0.481 0.632 0.923 0.769 CB 1.366 27 residues pruned to eliminate duplicates Z: 46 32.460 2.152 0.693 0.560 0.911 0.644 CB 1.375 46 residues pruned to eliminate duplicates Z: 47 30.996 2.135 0.706 0.533 0.891 0.630 CB 1.362 41 residues pruned to eliminate duplicates Z: 10 16.887 1.820 0.747 0.789 1.000 0.889 CB 1.373 10 residues pruned to eliminate duplicates Z: 32 34.472 2.119 0.926 0.616 0.935 0.613 CB 1.452 32 residues pruned to eliminate duplicates Z: 32 28.145 2.063 0.700 0.626 0.871 0.645 CB 1.469 32 residues pruned to eliminate duplicates Z: 32 33.362 2.067 0.725 0.644 0.968 0.677 CB 1.517 32 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 16 B: 14 C: 10 D: 81 E: 60 CC for partial structure against native data = 42.09 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.461, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.794 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 0.709 0.761 0.755 0.743 0.732 0.725 0.697 0.632 0.570 0.518 0.806 0.906 0.904 0.910 0.904 0.892 0.840 0.776 0.701 0.642 N 1476 1469 1496 1473 1444 1559 1481 1379 1471 1461 Estimated mean FOM = 0.685 Pseudo-free CC = 70.14 % Best trace (cycle 2 with CC 44.68%) was saved as ./1vk2-2.1-parrot-noncs/1vk2-2.1-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.8 - FFTs and peak-searches 5.5 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 251.1 - Tripeptide search 3781.0 - Chain tracing 0.0 - NCS analysis 6.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 23:24:35 Total time: 4045.92 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 67.73 Used memory is bytes: 4653840