null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:43:28 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: ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.ins Phases from ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.phi Native data from ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.hkl Listing output to ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.lst Phases output to ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.phs Poly-Ala trace output to ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 31 Allowed origin shift code: 11 38581 Reflections read from file ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.phi 38581 Reflections read from file ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.hkl 38581 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000075h^2 +0.000075k^2 -0.000049l^2 +0.000000kl +0.000000hl +0.000075hk 59 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 128 x 46 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.636 ** -f missing ?? ** = 0.300, Contrast = 0.518, Connect. = 0.772 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.694, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.715, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.727, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.740, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.744, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.746, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.818 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1393 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 58.379 2.361 1.158 0.932 1.000 0.826 CB 1.669 B: 23 62.658 2.432 1.267 0.927 1.000 0.864 CB 1.698 23 residues pruned to eliminate duplicates C: 23 60.648 2.426 1.227 0.936 1.000 0.909 CB 1.666 D: 24 61.068 2.380 1.256 0.941 1.000 0.826 CB 1.646 24 residues pruned to eliminate duplicates E: 13 31.774 2.309 1.137 0.836 0.917 0.667 CB 1.518 F: 13 32.987 2.256 1.154 0.851 1.000 0.833 CB 1.451 G: 13 9.624 1.934 0.419 0.324 0.917 0.667 CB 1.341 H: 17 26.484 2.254 0.750 0.596 0.938 0.500 CB 1.632 I: 24 61.670 2.356 1.272 0.943 1.000 0.783 CB 1.665 23 residues pruned to eliminate duplicates J: 12 42.239 2.430 1.255 0.885 1.000 1.000 CB 1.678 13 residues pruned to eliminate duplicates K: 53 57.531 2.367 0.962 0.518 0.962 0.615 CB 1.755 12 residues pruned to eliminate duplicates L: 21 52.014 2.483 1.075 0.941 0.950 0.850 CB 1.650 21 residues pruned to eliminate duplicates M: 12 34.481 2.422 1.192 0.863 0.909 0.909 CB 1.581 12 residues pruned to eliminate duplicates N: 24 53.453 2.345 0.993 0.956 1.000 0.957 CB 1.638 24 residues pruned to eliminate duplicates O: 58 66.746 2.342 1.126 0.640 0.895 0.526 CB 1.741 62 residues pruned to eliminate duplicates P: 23 54.894 2.401 1.081 0.909 1.000 0.864 CB 1.662 24 residues pruned to eliminate duplicates Q: 13 29.143 2.254 0.718 0.850 1.000 0.833 CB 1.610 13 residues pruned to eliminate duplicates R: 24 55.965 2.340 1.086 0.937 1.000 0.826 CB 1.664 23 residues pruned to eliminate duplicates S: 47 59.179 2.319 1.026 0.611 0.935 0.717 CB 1.788 13 residues pruned to eliminate duplicates T: 12 30.680 2.375 0.701 0.934 1.000 1.000 CB 1.597 12 residues pruned to eliminate duplicates U: 24 55.642 2.350 1.079 0.927 1.000 0.870 CB 1.664 24 residues pruned to eliminate duplicates V: 42 50.028 2.372 0.935 0.562 0.878 0.610 CB 1.826 42 residues pruned to eliminate duplicates W: 15 37.763 2.316 0.913 0.905 1.000 0.857 CB 1.622 15 residues pruned to eliminate duplicates X: 16 25.269 2.252 0.811 0.626 0.867 0.733 CB 1.639 13 residues pruned to eliminate duplicates Y: 12 35.652 2.441 1.117 0.834 0.909 0.818 CB 1.715 12 residues pruned to eliminate duplicates Z: 24 57.197 2.392 1.104 0.921 1.000 0.783 CB 1.668 24 residues pruned to eliminate duplicates Z: 20 45.171 2.376 0.952 0.925 0.947 0.895 CB 1.656 20 residues pruned to eliminate duplicates Z: 12 32.285 2.450 1.161 0.820 0.909 0.818 CB 1.532 12 residues pruned to eliminate duplicates Z: 23 47.787 2.316 0.869 0.948 1.000 0.955 CB 1.627 23 residues pruned to eliminate duplicates Z: 12 35.914 2.368 0.885 0.878 1.000 1.000 CB 1.761 12 residues pruned to eliminate duplicates Z: 18 42.991 2.401 0.812 0.953 1.000 0.941 CB 1.651 18 residues pruned to eliminate duplicates Z: 12 37.545 2.448 1.056 0.837 1.000 0.727 CB 1.682 12 residues pruned to eliminate duplicates Z: 22 60.511 2.493 1.182 0.924 1.000 0.952 CB 1.705 22 residues pruned to eliminate duplicates Z: 19 22.862 2.279 1.175 0.410 0.833 0.722 CB 1.434 19 residues pruned to eliminate duplicates Z: 23 58.312 2.441 1.137 0.940 1.000 0.909 CB 1.655 23 residues pruned to eliminate duplicates Z: 24 58.553 2.315 1.475 0.879 1.000 0.783 CB 1.545 24 residues pruned to eliminate duplicates Z: 13 24.727 2.269 0.732 0.866 0.917 0.833 CB 1.450 13 residues pruned to eliminate duplicates Z: 16 24.191 1.996 0.638 0.903 1.000 0.800 CB 1.362 Z: 24 55.228 2.378 0.996 0.923 1.000 0.957 CB 1.705 24 residues pruned to eliminate duplicates Z: 24 55.737 2.372 1.023 0.941 1.000 0.913 CB 1.681 24 residues pruned to eliminate duplicates Z: 12 32.283 2.392 1.161 0.835 0.909 0.818 CB 1.551 12 residues pruned to eliminate duplicates Z: 19 24.181 2.243 1.182 0.372 0.889 0.611 CB 1.502 14 residues pruned to eliminate duplicates Z: 24 62.546 2.368 1.324 0.927 1.000 0.696 CB 1.661 25 residues pruned to eliminate duplicates Z: 25 58.020 2.377 1.179 0.928 1.000 0.792 CB 1.602 25 residues pruned to eliminate duplicates Z: 8 10.742 1.922 0.985 0.577 0.857 0.857 CB 1.153 8 residues pruned to eliminate duplicates Z: 59 85.397 2.474 1.139 0.721 0.948 0.776 CB 1.831 60 residues pruned to eliminate duplicates Z: 15 21.092 1.977 0.613 0.860 0.929 0.786 CB 1.401 15 residues pruned to eliminate duplicates Z: 16 24.351 2.013 0.624 0.913 1.000 0.867 CB 1.360 Z: 14 27.614 2.221 0.703 0.885 0.923 0.846 CB 1.584 16 residues pruned to eliminate duplicates Z: 10 15.210 1.759 0.649 0.825 1.000 0.889 C 1.319 10 residues pruned to eliminate duplicates Z: 9 12.861 1.636 0.534 0.820 1.000 0.750 CA 1.373 9 residues pruned to eliminate duplicates Z: 8 14.860 1.816 0.454 0.847 1.000 1.000 CA 1.579 8 residues pruned to eliminate duplicates Z: 52 61.022 2.403 0.984 0.530 0.961 0.647 CB 1.811 52 residues pruned to eliminate duplicates Z: 9 26.505 2.174 1.209 0.714 1.000 0.875 CB 1.607 10 residues pruned to eliminate duplicates Z: 55 59.240 2.369 1.077 0.521 0.926 0.630 CB 1.733 56 residues pruned to eliminate duplicates Z: 24 56.558 2.349 1.122 0.940 1.000 0.783 CB 1.643 24 residues pruned to eliminate duplicates Z: 23 61.019 2.430 1.298 0.930 0.955 0.818 CB 1.707 23 residues pruned to eliminate duplicates Z: 14 37.733 2.263 1.043 0.923 1.000 0.769 CB 1.591 14 residues pruned to eliminate duplicates Z: 23 51.591 2.410 0.965 0.923 1.000 0.818 CB 1.632 24 residues pruned to eliminate duplicates Z: 40 51.925 2.372 0.994 0.595 0.923 0.667 CB 1.739 40 residues pruned to eliminate duplicates Z: 23 55.633 2.418 1.104 0.929 1.000 0.909 CB 1.631 23 residues pruned to eliminate duplicates Z: 23 56.104 2.394 1.142 0.933 1.000 0.864 CB 1.627 23 residues pruned to eliminate duplicates Z: 24 60.678 2.396 1.286 0.897 1.000 0.783 CB 1.653 24 residues pruned to eliminate duplicates Z: 12 15.441 2.069 0.950 0.696 0.636 0.364 CA 1.517 12 residues pruned to eliminate duplicates Z: 16 12.026 2.000 0.342 0.527 0.867 0.400 CB 1.300 16 residues pruned to eliminate duplicates Z: 17 22.346 2.139 1.075 0.364 0.938 0.875 CB 1.555 17 residues pruned to eliminate duplicates Z: 17 31.179 1.979 0.827 0.940 1.000 0.875 CB 1.498 16 residues pruned to eliminate duplicates Z: 18 26.258 2.140 1.190 0.439 1.000 0.765 CB 1.448 18 residues pruned to eliminate duplicates Z: 44 44.183 2.247 0.962 0.525 0.884 0.581 CB 1.688 44 residues pruned to eliminate duplicates Z: 13 22.239 2.248 0.792 0.802 0.833 0.833 CB 1.469 13 residues pruned to eliminate duplicates Z: 13 26.449 2.299 1.042 0.875 0.833 0.833 CB 1.419 13 residues pruned to eliminate duplicates Z: 23 58.870 2.438 1.135 0.950 1.000 0.909 CB 1.663 23 residues pruned to eliminate duplicates Z: 10 13.951 1.704 0.805 0.805 0.889 0.667 N 1.304 10 residues pruned to eliminate duplicates Z: 13 25.992 2.263 1.031 0.816 0.833 0.833 CB 1.488 13 residues pruned to eliminate duplicates Z: 8 19.857 1.924 0.840 0.882 1.000 0.571 CA 1.534 8 residues pruned to eliminate duplicates Z: 17 23.362 2.193 0.808 0.592 0.875 0.562 CB 1.542 17 residues pruned to eliminate duplicates Z: 10 13.680 1.900 0.468 0.863 0.778 0.444 CA 1.542 10 residues pruned to eliminate duplicates Z: 15 11.296 1.837 0.504 0.449 0.857 0.714 CB 1.342 14 residues pruned to eliminate duplicates Z: 13 31.765 2.227 1.125 0.792 1.000 0.917 CB 1.500 13 residues pruned to eliminate duplicates Z: 59 79.314 2.409 1.151 0.739 0.966 0.707 CB 1.680 59 residues pruned to eliminate duplicates Z: 16 22.832 2.016 0.602 0.914 1.000 0.933 CB 1.292 15 residues pruned to eliminate duplicates Z: 12 32.076 2.379 0.999 0.878 0.909 0.818 CB 1.624 12 residues pruned to eliminate duplicates Z: 12 10.686 1.758 0.487 0.775 0.818 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 60 81.732 2.430 1.053 0.747 0.966 0.780 CB 1.771 60 residues pruned to eliminate duplicates Z: 13 16.219 2.046 0.670 0.720 0.750 0.583 CB 1.499 13 residues pruned to eliminate duplicates Z: 15 29.034 2.119 0.820 0.900 1.000 0.786 CB 1.437 16 residues pruned to eliminate duplicates Z: 24 51.578 2.366 1.018 0.929 0.957 0.826 CB 1.648 24 residues pruned to eliminate duplicates Z: 11 11.546 1.723 0.752 0.786 0.700 0.600 CA 1.344 11 residues pruned to eliminate duplicates Z: 15 23.232 2.017 0.792 0.906 0.929 0.786 CB 1.315 15 residues pruned to eliminate duplicates Z: 61 81.343 2.424 1.241 0.706 0.917 0.767 CB 1.748 61 residues pruned to eliminate duplicates Z: 14 31.103 2.217 0.786 0.919 1.000 0.923 CB 1.536 15 residues pruned to eliminate duplicates Z: 12 13.629 2.044 0.601 0.795 0.636 0.545 CA 1.524 12 residues pruned to eliminate duplicates Z: 39 52.451 2.352 0.950 0.598 0.947 0.737 CB 1.782 39 residues pruned to eliminate duplicates Z: 11 36.361 2.450 0.883 0.903 1.000 1.000 CB 1.776 11 residues pruned to eliminate duplicates Z: 23 63.410 2.432 1.299 0.950 1.000 0.909 CB 1.667 23 residues pruned to eliminate duplicates Z: 15 32.745 2.079 1.075 0.928 1.000 0.643 CB 1.420 14 residues pruned to eliminate duplicates Z: 7 9.206 1.800 0.561 0.842 0.833 0.667 CB 1.195 7 residues pruned to eliminate duplicates Z: 24 52.934 2.362 0.943 0.915 1.000 0.826 CB 1.700 24 residues pruned to eliminate duplicates Z: 20 27.067 2.114 1.049 0.469 0.947 0.737 CB 1.562 20 residues pruned to eliminate duplicates Z: 56 74.600 2.423 1.165 0.679 0.909 0.618 CB 1.789 56 residues pruned to eliminate duplicates Z: 19 30.117 2.324 0.644 0.558 1.000 0.722 CB 1.756 19 residues pruned to eliminate duplicates Z: 77 79.605 2.359 1.020 0.643 0.974 0.724 CB 1.721 77 residues pruned to eliminate duplicates Z: 61 81.440 2.439 1.121 0.713 0.950 0.767 CB 1.765 61 residues pruned to eliminate duplicates Z: 15 30.382 2.120 0.866 0.916 1.000 0.786 CB 1.450 15 residues pruned to eliminate duplicates Z: 25 51.846 2.437 1.109 0.831 0.958 0.792 CB 1.614 25 residues pruned to eliminate duplicates Z: 53 60.487 2.390 1.060 0.545 0.904 0.635 CB 1.804 53 residues pruned to eliminate duplicates Z: 15 28.951 2.146 0.703 0.934 1.000 0.929 CB 1.476 15 residues pruned to eliminate duplicates Z: 15 30.088 2.114 0.856 0.936 1.000 1.000 CB 1.427 15 residues pruned to eliminate duplicates Z: 12 33.289 2.374 1.210 0.818 0.909 0.909 CB 1.597 12 residues pruned to eliminate duplicates Z: 52 58.214 2.386 1.018 0.536 0.941 0.765 CB 1.738 52 residues pruned to eliminate duplicates Z: 6 12.076 1.903 1.302 0.535 0.800 0.800 CB 1.489 6 residues pruned to eliminate duplicates Z: 23 52.535 2.365 1.105 0.873 0.955 0.818 CB 1.717 23 residues pruned to eliminate duplicates Z: 28 46.055 2.371 0.872 0.840 0.926 0.852 CB 1.610 28 residues pruned to eliminate duplicates Z: 23 53.564 2.367 0.941 0.941 1.000 0.955 CB 1.725 23 residues pruned to eliminate duplicates Z: 27 31.869 2.095 0.962 0.641 0.885 0.731 CB 1.506 24 residues pruned to eliminate duplicates Z: 15 31.168 2.090 0.922 0.903 1.000 0.857 CB 1.477 15 residues pruned to eliminate duplicates Z: 14 35.990 2.271 0.881 0.931 1.000 0.769 CB 1.634 15 residues pruned to eliminate duplicates Z: 14 31.825 2.138 0.840 0.910 1.000 0.769 CB 1.592 14 residues pruned to eliminate duplicates Z: 23 55.008 2.423 1.099 0.912 1.000 0.818 CB 1.634 23 residues pruned to eliminate duplicates Z: 15 27.795 2.132 0.730 0.910 1.000 0.857 CB 1.429 15 residues pruned to eliminate duplicates Z: 22 52.751 2.447 0.920 0.945 1.000 0.905 CB 1.695 22 residues pruned to eliminate duplicates Z: 45 55.774 2.375 1.011 0.559 0.955 0.659 CB 1.742 45 residues pruned to eliminate duplicates Z: 23 58.071 2.388 1.148 0.943 1.000 0.909 CB 1.673 23 residues pruned to eliminate duplicates Z: 16 23.318 2.141 0.765 0.598 0.933 0.667 CB 1.554 16 residues pruned to eliminate duplicates Z: 13 33.718 2.253 1.183 0.816 1.000 0.750 CB 1.504 13 residues pruned to eliminate duplicates Z: 24 52.262 2.403 1.030 0.913 1.000 0.826 CB 1.580 24 residues pruned to eliminate duplicates Z: 15 23.275 2.105 0.466 0.915 1.000 0.786 CB 1.425 15 residues pruned to eliminate duplicates Z: 12 32.327 2.358 0.866 0.871 1.000 0.909 CB 1.616 12 residues pruned to eliminate duplicates Z: 15 29.235 2.116 0.859 0.915 1.000 0.786 CB 1.404 15 residues pruned to eliminate duplicates Z: 24 54.230 2.372 1.117 0.940 1.000 0.870 CB 1.564 24 residues pruned to eliminate duplicates Z: 23 64.062 2.484 1.267 0.934 1.000 0.909 CB 1.691 23 residues pruned to eliminate duplicates Z: 17 21.832 2.108 0.709 0.607 0.875 0.688 CB 1.564 17 residues pruned to eliminate duplicates Z: 33 49.535 2.353 1.171 0.495 0.969 0.656 CB 1.778 32 residues pruned to eliminate duplicates Z: 39 54.680 2.392 1.093 0.598 0.895 0.632 CB 1.804 39 residues pruned to eliminate duplicates Z: 48 59.831 2.317 1.119 0.634 0.957 0.745 CB 1.637 48 residues pruned to eliminate duplicates Z: 23 57.262 2.400 1.125 0.946 1.000 0.909 CB 1.656 23 residues pruned to eliminate duplicates Z: 8 11.355 1.903 0.661 0.458 1.000 0.857 CB 1.418 8 residues pruned to eliminate duplicates Z: 15 22.903 2.185 0.749 0.528 0.929 0.571 CB 1.678 15 residues pruned to eliminate duplicates Z: 8 11.123 1.776 0.595 0.853 0.857 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 16 26.174 2.009 0.915 0.913 0.933 0.667 CB 1.332 15 residues pruned to eliminate duplicates Z: 14 25.260 2.202 0.456 0.916 1.000 0.769 CB 1.543 14 residues pruned to eliminate duplicates Z: 15 27.512 2.117 0.737 0.910 1.000 0.929 CB 1.418 15 residues pruned to eliminate duplicates Z: 56 73.085 2.389 1.135 0.722 0.945 0.709 CB 1.672 56 residues pruned to eliminate duplicates Z: 25 50.611 2.252 1.349 0.908 0.917 0.667 CB 1.513 25 residues pruned to eliminate duplicates Z: 7 8.577 1.597 0.994 0.794 1.000 1.000 CB 0.850 7 residues pruned to eliminate duplicates Z: 24 43.990 2.286 0.789 0.918 1.000 0.913 CB 1.582 24 residues pruned to eliminate duplicates Z: 75 81.136 2.406 1.172 0.638 0.919 0.703 CB 1.727 73 residues pruned to eliminate duplicates Z: 14 30.228 2.239 0.690 0.911 1.000 0.692 CB 1.570 14 residues pruned to eliminate duplicates Z: 10 5.800 1.682 0.399 0.354 0.889 0.667 CA 1.083 7 residues pruned to eliminate duplicates Z: 17 21.193 2.230 0.686 0.486 0.875 0.625 CB 1.634 17 residues pruned to eliminate duplicates Z: 7 10.109 1.622 0.703 0.821 1.000 0.833 CB 1.130 7 residues pruned to eliminate duplicates Z: 9 14.100 1.859 0.581 0.714 1.000 0.750 CB 1.398 9 residues pruned to eliminate duplicates Z: 14 31.207 2.245 0.745 0.906 1.000 0.846 CB 1.572 14 residues pruned to eliminate duplicates Z: 15 22.600 2.263 0.851 0.575 0.857 0.714 CB 1.565 15 residues pruned to eliminate duplicates Z: 16 23.612 2.023 0.607 0.888 1.000 0.867 CB 1.350 16 residues pruned to eliminate duplicates Z: 14 27.778 2.232 0.579 0.916 1.000 0.769 CB 1.544 14 residues pruned to eliminate duplicates Z: 9 9.851 1.698 1.015 0.632 0.875 0.750 CB 1.027 8 residues pruned to eliminate duplicates Z: 23 66.884 2.432 1.379 0.952 1.000 0.955 CB 1.698 23 residues pruned to eliminate duplicates Z: 24 62.379 2.350 1.374 0.956 1.000 0.957 CB 1.602 24 residues pruned to eliminate duplicates Z: 37 73.173 2.421 1.336 0.798 0.972 0.722 CB 1.709 37 residues pruned to eliminate duplicates Z: 60 74.118 2.423 1.103 0.707 0.932 0.763 CB 1.682 60 residues pruned to eliminate duplicates Z: 15 29.376 2.091 0.861 0.927 1.000 0.786 CB 1.414 15 residues pruned to eliminate duplicates Z: 10 9.095 1.834 0.409 0.507 0.889 0.556 CB 1.311 10 residues pruned to eliminate duplicates Z: 6 9.359 2.056 0.640 0.622 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 24 63.481 2.364 1.309 0.938 1.000 0.739 CB 1.686 24 residues pruned to eliminate duplicates Z: 16 22.245 2.128 0.851 0.604 0.933 0.667 CB 1.414 16 residues pruned to eliminate duplicates Z: 20 30.680 2.133 0.901 0.720 1.000 0.789 CB 1.423 15 residues pruned to eliminate duplicates Z: 20 27.811 2.110 1.001 0.718 0.895 0.684 CB 1.386 20 residues pruned to eliminate duplicates Z: 15 23.539 2.104 0.523 0.916 1.000 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 13 27.521 2.107 1.013 0.850 1.000 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 71 82.290 2.414 1.114 0.678 0.957 0.757 CB 1.710 71 residues pruned to eliminate duplicates Z: 14 12.100 1.944 0.484 0.503 0.923 0.462 CB 1.256 14 residues pruned to eliminate duplicates Z: 19 30.441 2.162 0.888 0.781 0.944 0.556 CB 1.453 19 residues pruned to eliminate duplicates Z: 20 16.206 1.925 0.677 0.516 0.895 0.474 CB 1.266 20 residues pruned to eliminate duplicates Z: 23 49.435 2.351 0.867 0.915 1.000 0.864 CB 1.697 23 residues pruned to eliminate duplicates Z: 8 12.431 2.084 0.558 0.633 0.857 0.714 CA 1.491 8 residues pruned to eliminate duplicates Z: 24 58.325 2.354 1.116 0.925 1.000 0.870 CB 1.713 23 residues pruned to eliminate duplicates Z: 12 30.095 2.366 1.068 0.856 0.909 0.909 CB 1.504 12 residues pruned to eliminate duplicates Z: 71 81.342 2.426 1.083 0.689 0.943 0.757 CB 1.717 71 residues pruned to eliminate duplicates Z: 10 16.595 1.999 0.782 0.645 1.000 0.889 CB 1.355 10 residues pruned to eliminate duplicates Z: 69 84.861 2.455 1.167 0.691 0.956 0.750 CB 1.699 69 residues pruned to eliminate duplicates Z: 23 52.725 2.368 0.967 0.921 1.000 0.818 CB 1.698 23 residues pruned to eliminate duplicates Z: 25 53.287 2.387 1.072 0.839 0.958 0.792 CB 1.715 25 residues pruned to eliminate duplicates Z: 16 23.785 2.209 0.715 0.596 0.933 0.733 CB 1.585 17 residues pruned to eliminate duplicates Z: 11 17.543 1.536 1.148 0.861 1.000 0.700 CA 1.235 11 residues pruned to eliminate duplicates Z: 54 51.787 2.345 0.868 0.489 0.925 0.642 CB 1.776 54 residues pruned to eliminate duplicates Z: 22 50.313 2.404 0.966 0.897 1.000 0.857 CB 1.662 22 residues pruned to eliminate duplicates Z: 40 41.064 2.317 0.916 0.558 0.897 0.692 CB 1.559 40 residues pruned to eliminate duplicates Z: 19 18.667 2.067 0.752 0.506 0.889 0.556 CB 1.358 19 residues pruned to eliminate duplicates Z: 9 11.597 1.609 0.828 0.598 0.875 0.625 N 1.452 9 residues pruned to eliminate duplicates Z: 15 25.617 2.087 0.658 0.887 1.000 0.429 CB 1.427 15 residues pruned to eliminate duplicates Z: 74 86.630 2.431 1.127 0.668 0.959 0.753 CB 1.750 74 residues pruned to eliminate duplicates Z: 13 27.670 2.215 0.939 0.827 1.000 0.833 CB 1.401 13 residues pruned to eliminate duplicates Z: 8 17.282 1.775 1.015 0.808 1.000 0.857 CA 1.396 8 residues pruned to eliminate duplicates Z: 25 40.194 2.343 0.989 0.576 0.958 0.625 CB 1.707 25 residues pruned to eliminate duplicates Z: 76 75.612 2.374 1.033 0.627 0.920 0.733 CB 1.744 76 residues pruned to eliminate duplicates Z: 24 64.655 2.333 1.468 0.953 1.000 0.826 CB 1.611 24 residues pruned to eliminate duplicates Z: 24 61.046 2.331 1.291 0.939 1.000 0.913 CB 1.656 24 residues pruned to eliminate duplicates Z: 11 38.827 2.459 1.177 0.941 1.000 1.000 CB 1.592 11 residues pruned to eliminate duplicates Z: 10 10.961 2.089 0.446 0.469 0.778 0.667 CA 1.605 10 residues pruned to eliminate duplicates Z: 7 12.137 1.858 0.687 0.752 1.000 0.500 CA 1.262 7 residues pruned to eliminate duplicates Z: 47 57.138 2.379 1.122 0.579 0.935 0.739 CB 1.655 47 residues pruned to eliminate duplicates Z: 23 56.731 2.394 1.162 0.902 1.000 0.727 CB 1.667 23 residues pruned to eliminate duplicates Z: 8 5.596 1.846 0.197 0.478 0.857 0.714 CA 1.142 9 residues pruned to eliminate duplicates Z: 8 13.738 1.838 0.930 0.745 1.000 0.714 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 16.106 1.731 0.989 0.799 0.875 0.500 CA 1.456 9 residues pruned to eliminate duplicates Z: 6 5.992 1.853 0.218 0.440 1.000 0.800 CA 1.263 4 residues pruned to eliminate duplicates Z: 16 22.778 2.057 0.560 0.893 0.933 0.867 CB 1.410 16 residues pruned to eliminate duplicates Z: 11 38.320 2.451 1.226 0.934 1.000 1.000 CB 1.548 11 residues pruned to eliminate duplicates Z: 54 77.865 2.420 1.052 0.763 0.962 0.830 CB 1.772 54 residues pruned to eliminate duplicates Z: 54 75.850 2.385 1.120 0.740 0.981 0.774 CB 1.693 54 residues pruned to eliminate duplicates Z: 9 3.944 1.515 0.388 0.249 0.875 0.375 CB 1.012 7 residues pruned to eliminate duplicates Z: 24 42.445 2.340 0.624 0.923 1.000 0.913 CB 1.637 24 residues pruned to eliminate duplicates Z: 13 29.833 2.239 0.949 0.822 1.000 0.750 CB 1.492 13 residues pruned to eliminate duplicates Z: 14 22.884 2.139 0.430 0.917 1.000 0.923 CB 1.463 14 residues pruned to eliminate duplicates Z: 43 55.963 2.319 1.187 0.653 0.929 0.738 CB 1.591 43 residues pruned to eliminate duplicates Z: 54 55.131 2.371 0.861 0.580 0.906 0.566 CB 1.756 54 residues pruned to eliminate duplicates Z: 10 23.433 2.148 0.821 0.846 1.000 0.778 CB 1.484 10 residues pruned to eliminate duplicates Z: 15 41.015 2.448 0.965 0.853 1.000 0.929 CB 1.684 15 residues pruned to eliminate duplicates Z: 17 30.970 2.115 1.032 0.871 0.938 0.875 CB 1.401 17 residues pruned to eliminate duplicates Z: 8 11.978 2.205 0.224 0.543 1.000 0.714 CA 1.607 8 residues pruned to eliminate duplicates Z: 13 17.626 2.075 0.599 0.583 0.917 0.750 CB 1.545 13 residues pruned to eliminate duplicates Z: 24 54.341 2.397 0.923 0.910 1.000 0.870 CB 1.743 24 residues pruned to eliminate duplicates Z: 12 24.415 2.043 0.972 0.751 0.909 0.455 CA 1.607 12 residues pruned to eliminate duplicates Z: 23 45.029 2.336 0.722 0.941 1.000 1.000 CB 1.656 23 residues pruned to eliminate duplicates Z: 105 98.681 2.395 1.149 0.656 0.923 0.654 CB 1.762 137 residues pruned to eliminate duplicates Z: 21 51.807 2.411 1.108 0.880 0.950 0.800 CB 1.739 21 residues pruned to eliminate duplicates Z: 7 16.174 2.191 0.611 0.654 1.000 0.667 CB 1.621 7 residues pruned to eliminate duplicates Z: 9 2.181 1.395 0.253 0.297 0.750 0.375 CB 0.739 9 residues pruned to eliminate duplicates Z: 23 49.011 2.381 0.822 0.947 1.000 1.000 CB 1.664 23 residues pruned to eliminate duplicates Z: 15 39.150 2.347 0.976 0.919 1.000 0.929 CB 1.590 Z: 14 36.633 2.542 0.948 0.643 0.923 0.615 CB 1.944 14 residues pruned to eliminate duplicates Z: 16 41.933 2.280 1.181 0.868 1.000 0.933 CB 1.591 16 residues pruned to eliminate duplicates Z: 24 41.258 2.326 0.708 0.876 1.000 0.826 CB 1.575 39 residues pruned to eliminate duplicates Z: 8 15.120 1.851 1.069 0.784 0.857 0.571 CA 1.357 8 residues pruned to eliminate duplicates Z: 11 28.869 2.125 1.130 0.876 1.000 0.600 CB 1.466 11 residues pruned to eliminate duplicates Z: 6 3.279 1.802 0.006 0.687 0.600 0.600 CA 1.137 6 residues pruned to eliminate duplicates Z: 9 16.991 2.068 0.717 0.798 1.000 0.625 CA 1.303 9 residues pruned to eliminate duplicates Z: 11 25.801 2.226 0.832 0.811 1.000 0.600 CA 1.526 Z: 15 35.808 2.118 1.212 0.847 1.000 0.786 CB 1.517 10 residues pruned to eliminate duplicates Z: 9 17.725 2.073 0.717 0.798 1.000 0.625 CA 1.357 9 residues pruned to eliminate duplicates Z: 23 50.896 2.385 0.992 0.923 1.000 0.955 CB 1.605 39 residues pruned to eliminate duplicates Z: 8 10.196 1.803 0.519 0.580 1.000 0.714 CA 1.303 8 residues pruned to eliminate duplicates Z: 11 5.287 1.617 0.426 0.291 0.700 0.400 C 1.310 11 residues pruned to eliminate duplicates Z: 17 30.557 2.212 0.920 0.674 0.938 0.750 CB 1.635 17 residues pruned to eliminate duplicates Z: 7 9.666 2.065 0.498 0.370 1.000 0.667 CB 1.466 7 residues pruned to eliminate duplicates Z: 15 24.332 2.048 0.796 0.901 1.000 0.786 CB 1.262 15 residues pruned to eliminate duplicates Z: 8 4.725 1.503 -0.025 0.621 1.000 0.571 CB 1.088 8 residues pruned to eliminate duplicates Z: 10 3.447 1.404 0.882 0.319 0.889 0.333 CB 0.597 195 residues left after pruning, divided into chains as follows: A: 20 B: 38 C: 20 D: 117 CC for partial structure against native data = 33.89 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.573, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.706, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.721, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.729, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1578 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 329 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 64.708 2.526 1.067 0.935 0.957 0.913 CB 1.882 B: 24 58.249 2.503 0.877 0.931 0.957 0.870 CB 1.890 24 residues pruned to eliminate duplicates C: 13 35.778 2.331 0.920 0.824 1.000 1.000 CA 1.742 D: 13 29.862 2.301 0.880 0.861 0.917 0.833 CB 1.597 E: 12 36.043 2.448 0.863 0.875 1.000 0.909 CB 1.733 12 residues pruned to eliminate duplicates F: 24 60.234 2.497 1.078 0.901 0.957 0.913 CB 1.806 24 residues pruned to eliminate duplicates G: 25 60.781 2.505 0.896 0.898 1.000 0.917 CB 1.869 25 residues pruned to eliminate duplicates H: 24 61.994 2.429 1.060 0.896 1.000 0.913 CB 1.850 24 residues pruned to eliminate duplicates I: 24 58.790 2.461 1.019 0.933 1.000 0.913 CB 1.722 24 residues pruned to eliminate duplicates J: 12 35.491 2.483 0.763 0.909 1.000 1.000 CB 1.735 13 residues pruned to eliminate duplicates K: 13 30.514 2.370 0.703 0.816 1.000 0.833 CB 1.659 13 residues pruned to eliminate duplicates L: 12 29.892 2.490 0.620 0.839 1.000 0.818 CB 1.668 12 residues pruned to eliminate duplicates M: 24 57.038 2.435 0.897 0.906 0.957 0.826 CB 1.914 24 residues pruned to eliminate duplicates N: 12 32.411 2.459 0.648 0.899 1.000 1.000 CB 1.723 12 residues pruned to eliminate duplicates O: 60 83.917 2.535 0.963 0.724 0.949 0.678 CB 1.889 36 residues pruned to eliminate duplicates P: 24 59.289 2.474 0.943 0.936 1.000 0.957 CB 1.791 24 residues pruned to eliminate duplicates Q: 11 38.488 2.500 0.850 0.893 1.000 0.700 CB 1.890 11 residues pruned to eliminate duplicates R: 23 43.944 2.289 1.001 0.917 0.909 0.773 CB 1.588 S: 17 22.637 2.246 0.655 0.602 0.938 0.688 CB 1.473 T: 38 55.403 2.487 0.764 0.591 0.973 0.622 CB 1.955 38 residues pruned to eliminate duplicates U: 12 28.881 2.452 0.566 0.872 1.000 0.909 CB 1.653 12 residues pruned to eliminate duplicates V: 21 20.809 2.203 0.556 0.447 0.900 0.550 CB 1.593 W: 25 19.546 2.292 0.721 0.228 0.833 0.542 CB 1.668 9 residues pruned to eliminate duplicates X: 12 30.798 2.449 0.825 0.807 0.909 0.909 CB 1.748 12 residues pruned to eliminate duplicates Y: 16 28.446 2.176 0.552 0.909 1.000 0.800 CB 1.544 Z: 23 51.974 2.289 0.986 0.954 1.000 0.864 CB 1.676 23 residues pruned to eliminate duplicates Z: 24 52.323 2.478 0.644 0.933 1.000 0.913 CB 1.870 24 residues pruned to eliminate duplicates Z: 25 60.581 2.452 0.968 0.930 1.000 1.000 CB 1.792 25 residues pruned to eliminate duplicates Z: 12 17.794 2.136 0.858 0.507 0.909 0.818 CB 1.476 12 residues pruned to eliminate duplicates Z: 12 19.882 2.175 0.678 0.800 0.727 0.545 CB 1.737 12 residues pruned to eliminate duplicates Z: 24 68.528 2.507 1.104 0.952 1.000 0.957 CB 1.866 24 residues pruned to eliminate duplicates Z: 25 56.966 2.519 1.013 0.853 0.917 0.708 CB 1.849 25 residues pruned to eliminate duplicates Z: 24 47.991 2.248 0.855 0.933 1.000 0.826 CB 1.674 24 residues pruned to eliminate duplicates Z: 24 57.434 2.436 1.040 0.930 1.000 0.739 CB 1.685 24 residues pruned to eliminate duplicates Z: 10 23.631 2.349 0.899 0.568 0.889 0.889 CA 1.861 Z: 13 23.815 2.288 0.493 0.868 1.000 0.833 CB 1.471 13 residues pruned to eliminate duplicates Z: 17 26.553 2.153 0.572 0.898 1.000 0.688 CB 1.404 Z: 13 23.930 2.328 0.638 0.850 0.917 0.917 CB 1.464 13 residues pruned to eliminate duplicates Z: 24 51.028 2.296 0.904 0.920 1.000 0.826 CB 1.714 23 residues pruned to eliminate duplicates Z: 25 55.497 2.410 0.802 0.928 1.000 0.958 CB 1.826 25 residues pruned to eliminate duplicates Z: 37 53.411 2.535 0.792 0.598 0.944 0.722 CB 1.889 37 residues pruned to eliminate duplicates Z: 22 22.843 2.143 0.547 0.491 0.952 0.571 CB 1.593 22 residues pruned to eliminate duplicates Z: 23 49.777 2.293 0.976 0.943 1.000 0.864 CB 1.623 23 residues pruned to eliminate duplicates Z: 16 28.246 2.144 0.629 0.904 1.000 0.800 CB 1.488 16 residues pruned to eliminate duplicates Z: 12 26.764 2.354 0.406 0.925 1.000 0.909 CB 1.712 13 residues pruned to eliminate duplicates Z: 24 68.991 2.519 1.253 0.920 1.000 0.739 CB 1.785 24 residues pruned to eliminate duplicates Z: 14 36.900 2.389 0.694 0.923 1.000 0.769 CB 1.776 16 residues pruned to eliminate duplicates Z: 25 45.923 2.510 0.589 0.891 0.958 0.833 CB 1.763 25 residues pruned to eliminate duplicates Z: 24 54.613 2.479 0.779 0.934 1.000 0.870 CB 1.800 24 residues pruned to eliminate duplicates Z: 9 14.127 1.852 0.455 0.821 1.000 0.750 N 1.404 9 residues pruned to eliminate duplicates Z: 12 18.825 2.176 0.513 0.775 0.818 0.455 CA 1.653 Z: 12 17.577 2.216 0.612 0.743 0.727 0.455 CA 1.641 12 residues pruned to eliminate duplicates Z: 24 51.158 2.301 0.905 0.921 1.000 0.783 CB 1.712 24 residues pruned to eliminate duplicates Z: 21 24.471 2.189 0.780 0.491 0.950 0.700 CB 1.492 21 residues pruned to eliminate duplicates Z: 25 45.180 2.217 0.881 0.888 1.000 0.833 CB 1.593 25 residues pruned to eliminate duplicates Z: 25 62.051 2.447 1.005 0.932 1.000 0.917 CB 1.802 25 residues pruned to eliminate duplicates Z: 15 31.462 2.227 0.713 0.920 1.000 0.857 CB 1.552 15 residues pruned to eliminate duplicates Z: 9 14.950 1.714 0.658 0.821 1.000 0.875 CB 1.409 9 residues pruned to eliminate duplicates Z: 17 27.949 2.083 0.639 0.898 1.000 0.875 CB 1.465 16 residues pruned to eliminate duplicates Z: 16 30.132 2.167 0.608 0.941 1.000 0.933 CB 1.550 17 residues pruned to eliminate duplicates Z: 13 35.586 2.362 0.849 0.893 1.000 0.917 CB 1.689 13 residues pruned to eliminate duplicates Z: 35 60.412 2.529 0.986 0.624 0.941 0.559 CB 1.950 40 residues pruned to eliminate duplicates Z: 15 30.456 2.207 0.698 0.919 1.000 0.786 CB 1.532 15 residues pruned to eliminate duplicates Z: 13 28.203 2.314 0.768 0.835 1.000 0.917 CB 1.491 13 residues pruned to eliminate duplicates Z: 16 33.272 2.116 0.684 0.946 1.000 0.867 CA 1.667 16 residues pruned to eliminate duplicates Z: 15 32.231 2.235 0.908 0.918 0.929 0.643 CB 1.533 15 residues pruned to eliminate duplicates Z: 60 75.683 2.527 0.916 0.700 0.915 0.712 CB 1.852 60 residues pruned to eliminate duplicates Z: 37 46.435 2.505 0.660 0.548 0.917 0.583 CB 1.938 36 residues pruned to eliminate duplicates Z: 23 53.289 2.519 0.688 0.941 1.000 1.000 CB 1.855 23 residues pruned to eliminate duplicates Z: 8 16.018 2.101 0.501 0.874 0.857 0.714 CA 1.631 8 residues pruned to eliminate duplicates Z: 58 69.942 2.457 0.886 0.675 0.947 0.561 CB 1.796 58 residues pruned to eliminate duplicates Z: 17 25.906 2.114 0.391 0.924 1.000 1.000 CB 1.546 17 residues pruned to eliminate duplicates Z: 15 29.036 2.248 0.545 0.916 1.000 0.857 CB 1.578 15 residues pruned to eliminate duplicates Z: 23 50.889 2.346 1.015 0.942 0.955 0.818 CB 1.668 23 residues pruned to eliminate duplicates Z: 16 28.497 2.142 0.669 0.907 1.000 0.933 CB 1.463 16 residues pruned to eliminate duplicates Z: 24 37.841 2.371 0.516 0.911 0.957 0.870 CB 1.626 24 residues pruned to eliminate duplicates Z: 11 13.245 1.931 0.450 0.895 0.700 0.400 CA 1.532 11 residues pruned to eliminate duplicates Z: 12 36.716 2.450 0.827 0.867 1.000 0.818 CB 1.809 12 residues pruned to eliminate duplicates Z: 13 29.674 2.359 0.605 0.881 1.000 1.000 CB 1.638 13 residues pruned to eliminate duplicates Z: 12 26.133 2.481 0.365 0.904 1.000 1.000 CB 1.657 12 residues pruned to eliminate duplicates Z: 12 26.945 2.332 0.611 0.843 1.000 0.909 CB 1.610 12 residues pruned to eliminate duplicates Z: 17 33.509 2.146 0.980 0.923 1.000 0.750 CB 1.385 16 residues pruned to eliminate duplicates Z: 12 36.065 2.445 0.878 0.904 1.000 0.818 CB 1.687 12 residues pruned to eliminate duplicates Z: 74 64.734 2.426 0.770 0.611 0.890 0.644 CB 1.784 74 residues pruned to eliminate duplicates Z: 16 27.553 2.141 0.622 0.934 0.933 0.667 CB 1.531 16 residues pruned to eliminate duplicates Z: 59 74.890 2.502 0.948 0.701 0.914 0.569 CB 1.839 59 residues pruned to eliminate duplicates Z: 7 17.692 2.176 0.356 0.869 1.000 0.500 CB 1.788 7 residues pruned to eliminate duplicates Z: 6 4.812 1.899 0.234 0.395 0.800 0.400 CB 1.283 6 residues pruned to eliminate duplicates Z: 24 62.488 2.494 0.937 0.921 1.000 0.870 CB 1.898 24 residues pruned to eliminate duplicates Z: 10 16.975 1.788 0.915 0.787 0.889 0.556 CA 1.444 10 residues pruned to eliminate duplicates Z: 26 23.462 2.261 0.508 0.508 0.800 0.520 CB 1.708 47 residues pruned to eliminate duplicates Z: 14 41.156 2.405 0.918 0.917 1.000 0.846 CB 1.745 14 residues pruned to eliminate duplicates Z: 16 27.536 2.146 0.660 0.917 0.933 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 20 25.641 2.297 0.947 0.386 0.842 0.737 CB 1.764 16 residues pruned to eliminate duplicates Z: 20 20.763 2.130 0.634 0.472 0.947 0.579 CB 1.485 20 residues pruned to eliminate duplicates Z: 24 54.452 2.407 0.745 0.940 1.000 0.913 CB 1.877 24 residues pruned to eliminate duplicates Z: 20 18.547 2.039 0.582 0.486 0.947 0.737 CB 1.411 20 residues pruned to eliminate duplicates Z: 12 30.175 2.435 0.843 0.808 0.909 0.818 CB 1.706 12 residues pruned to eliminate duplicates Z: 23 52.334 2.269 1.106 0.935 1.000 0.818 CB 1.627 23 residues pruned to eliminate duplicates Z: 39 55.024 2.435 0.795 0.626 0.947 0.658 CB 1.914 39 residues pruned to eliminate duplicates Z: 12 32.030 2.453 0.783 0.894 1.000 1.000 CB 1.585 12 residues pruned to eliminate duplicates Z: 13 19.441 2.081 0.385 0.814 0.917 0.750 CB 1.617 13 residues pruned to eliminate duplicates Z: 6 11.916 1.901 0.831 0.779 1.000 0.800 CB 1.197 6 residues pruned to eliminate duplicates Z: 16 22.122 2.278 0.524 0.579 0.933 0.667 CB 1.633 16 residues pruned to eliminate duplicates Z: 60 72.781 2.425 0.937 0.707 0.915 0.678 CB 1.826 60 residues pruned to eliminate duplicates Z: 17 34.348 2.159 0.900 0.940 0.938 0.812 CB 1.552 17 residues pruned to eliminate duplicates Z: 21 26.698 2.140 0.676 0.594 1.000 0.650 CB 1.522 Z: 38 54.521 2.467 0.783 0.600 0.973 0.703 CB 1.903 38 residues pruned to eliminate duplicates Z: 25 53.923 2.427 0.767 0.918 1.000 0.833 CB 1.810 25 residues pruned to eliminate duplicates Z: 38 49.408 2.487 0.723 0.594 0.919 0.703 CB 1.885 38 residues pruned to eliminate duplicates Z: 13 35.606 2.334 0.848 0.926 1.000 1.000 CB 1.671 13 residues pruned to eliminate duplicates Z: 15 26.731 2.223 0.304 0.935 1.000 1.000 CB 1.718 15 residues pruned to eliminate duplicates Z: 13 32.851 2.248 1.172 0.886 0.917 0.750 CB 1.529 13 residues pruned to eliminate duplicates Z: 23 46.775 2.270 0.791 0.942 1.000 0.864 CA 1.701 23 residues pruned to eliminate duplicates Z: 13 28.008 2.308 0.872 0.582 1.000 0.750 CB 1.730 13 residues pruned to eliminate duplicates Z: 16 24.940 2.139 0.429 0.903 1.000 0.933 CB 1.502 16 residues pruned to eliminate duplicates Z: 41 46.572 2.384 0.723 0.551 0.925 0.625 CB 1.845 41 residues pruned to eliminate duplicates Z: 17 14.093 2.081 0.288 0.548 0.875 0.500 CB 1.434 17 residues pruned to eliminate duplicates Z: 75 75.177 2.441 0.831 0.644 0.946 0.770 CB 1.806 75 residues pruned to eliminate duplicates Z: 59 73.088 2.448 0.913 0.727 0.914 0.672 CB 1.828 59 residues pruned to eliminate duplicates Z: 17 22.937 2.073 0.427 0.928 1.000 0.938 CB 1.357 17 residues pruned to eliminate duplicates Z: 20 35.476 2.231 1.122 0.781 0.895 0.579 CB 1.500 14 residues pruned to eliminate duplicates Z: 21 35.436 2.195 0.995 0.710 0.950 0.650 CB 1.574 17 residues pruned to eliminate duplicates Z: 39 67.352 2.501 1.012 0.755 0.921 0.711 CB 1.877 39 residues pruned to eliminate duplicates Z: 15 29.142 2.273 0.508 0.941 0.929 0.786 CB 1.698 15 residues pruned to eliminate duplicates Z: 16 26.201 2.135 0.564 0.861 1.000 0.733 CB 1.489 16 residues pruned to eliminate duplicates Z: 13 28.247 2.201 0.787 0.898 1.000 0.750 CB 1.483 13 residues pruned to eliminate duplicates Z: 12 25.905 2.448 0.415 0.877 1.000 0.818 CB 1.638 12 residues pruned to eliminate duplicates Z: 13 26.907 2.276 0.657 0.818 1.000 0.833 CB 1.562 13 residues pruned to eliminate duplicates Z: 20 16.275 1.899 0.883 0.397 0.947 0.737 CB 1.228 4 residues pruned to eliminate duplicates Z: 13 33.168 2.368 0.655 0.934 1.000 0.917 CB 1.704 13 residues pruned to eliminate duplicates Z: 23 47.377 2.232 0.980 0.929 0.955 0.864 CB 1.675 23 residues pruned to eliminate duplicates Z: 10 11.053 1.971 0.583 0.404 0.889 0.556 CA 1.470 10 residues pruned to eliminate duplicates Z: 23 44.167 2.265 0.749 0.942 1.000 0.864 CB 1.648 23 residues pruned to eliminate duplicates Z: 12 18.308 2.199 0.317 0.816 0.909 0.818 CB 1.593 12 residues pruned to eliminate duplicates Z: 13 21.348 2.173 0.649 0.788 1.000 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 20 24.124 2.206 0.542 0.550 1.000 0.632 CB 1.549 20 residues pruned to eliminate duplicates Z: 7 3.586 1.592 0.180 0.643 1.000 0.667 CB 0.682 7 residues pruned to eliminate duplicates Z: 12 27.511 2.385 0.597 0.903 1.000 1.000 CB 1.552 12 residues pruned to eliminate duplicates Z: 74 75.660 2.457 0.868 0.633 0.959 0.753 CB 1.775 74 residues pruned to eliminate duplicates Z: 55 53.411 2.426 0.663 0.559 0.926 0.648 CB 1.837 55 residues pruned to eliminate duplicates Z: 24 68.317 2.586 1.153 0.919 0.957 0.913 CB 1.885 24 residues pruned to eliminate duplicates Z: 16 29.168 2.326 0.736 0.631 0.933 0.667 CB 1.766 16 residues pruned to eliminate duplicates Z: 18 22.405 1.947 1.108 0.503 1.000 0.706 CB 1.320 19 residues pruned to eliminate duplicates Z: 24 43.865 2.229 0.855 0.884 0.957 0.870 CB 1.671 24 residues pruned to eliminate duplicates Z: 24 39.983 2.233 0.729 0.893 0.957 0.826 CB 1.621 24 residues pruned to eliminate duplicates Z: 71 69.897 2.455 0.819 0.608 0.929 0.614 CB 1.819 71 residues pruned to eliminate duplicates Z: 6 12.912 2.013 0.624 0.769 1.000 0.800 CB 1.392 6 residues pruned to eliminate duplicates Z: 36 55.127 2.379 0.851 0.779 0.943 0.857 CB 1.754 36 residues pruned to eliminate duplicates Z: 37 61.086 2.429 0.941 0.693 0.972 0.694 CB 1.862 37 residues pruned to eliminate duplicates Z: 15 27.684 2.258 0.444 0.919 1.000 0.786 CB 1.599 15 residues pruned to eliminate duplicates Z: 26 42.402 2.312 0.799 0.844 0.920 0.760 CB 1.649 26 residues pruned to eliminate duplicates Z: 24 40.725 2.261 0.645 0.885 0.957 0.870 CB 1.724 24 residues pruned to eliminate duplicates Z: 13 28.408 2.312 1.070 0.847 0.833 0.833 CB 1.526 13 residues pruned to eliminate duplicates Z: 24 43.618 2.398 0.452 0.933 1.000 0.957 CA 1.822 24 residues pruned to eliminate duplicates Z: 12 20.565 2.289 0.439 0.862 1.000 0.818 CB 1.381 12 residues pruned to eliminate duplicates Z: 22 26.210 2.102 0.845 0.658 0.905 0.667 CB 1.407 22 residues pruned to eliminate duplicates Z: 25 73.669 2.523 1.270 0.899 1.000 0.792 CB 1.877 25 residues pruned to eliminate duplicates Z: 15 32.179 2.238 0.801 0.905 1.000 0.571 CB 1.518 15 residues pruned to eliminate duplicates Z: 10 10.395 2.092 0.361 0.432 0.778 0.556 CB 1.679 10 residues pruned to eliminate duplicates Z: 8 9.829 1.935 0.263 0.775 0.857 0.857 CB 1.391 8 residues pruned to eliminate duplicates Z: 12 32.158 2.423 0.893 0.892 0.909 0.818 CB 1.670 12 residues pruned to eliminate duplicates Z: 59 70.019 2.441 1.010 0.682 0.914 0.672 CB 1.735 59 residues pruned to eliminate duplicates Z: 55 40.086 2.227 0.718 0.585 0.870 0.611 CB 1.510 55 residues pruned to eliminate duplicates Z: 16 30.096 2.321 0.819 0.683 0.867 0.733 CA 1.795 17 residues pruned to eliminate duplicates Z: 6 11.055 2.150 0.278 0.597 1.000 1.000 CA 1.640 6 residues pruned to eliminate duplicates Z: 6 5.986 2.009 0.098 0.798 0.800 0.800 CB 1.169 6 residues pruned to eliminate duplicates Z: 24 37.570 2.229 0.506 0.930 1.000 0.870 CB 1.632 24 residues pruned to eliminate duplicates Z: 20 31.791 2.268 0.828 0.723 0.947 0.737 CB 1.518 20 residues pruned to eliminate duplicates Z: 55 46.132 2.264 0.799 0.501 0.944 0.648 CB 1.630 54 residues pruned to eliminate duplicates Z: 24 41.702 2.242 0.794 0.917 0.957 0.696 CB 1.595 24 residues pruned to eliminate duplicates Z: 14 14.808 2.072 0.710 0.502 0.769 0.615 CA 1.503 14 residues pruned to eliminate duplicates Z: 24 39.724 2.170 0.679 0.920 1.000 0.870 CB 1.601 24 residues pruned to eliminate duplicates Z: 21 15.376 2.032 0.502 0.401 0.950 0.600 CB 1.317 21 residues pruned to eliminate duplicates Z: 40 47.184 2.404 0.731 0.579 0.897 0.718 CB 1.874 40 residues pruned to eliminate duplicates Z: 15 27.633 2.158 0.443 0.911 1.000 1.000 CB 1.681 15 residues pruned to eliminate duplicates Z: 15 22.404 2.209 0.240 0.923 1.000 0.786 CB 1.537 15 residues pruned to eliminate duplicates Z: 58 87.459 2.571 0.927 0.734 0.982 0.754 CB 1.929 58 residues pruned to eliminate duplicates Z: 38 51.830 2.316 0.869 0.743 0.946 0.865 CB 1.673 38 residues pruned to eliminate duplicates Z: 40 42.893 2.460 0.687 0.572 0.821 0.641 CB 1.881 40 residues pruned to eliminate duplicates Z: 25 65.050 2.426 1.113 0.932 1.000 0.875 CB 1.809 25 residues pruned to eliminate duplicates Z: 7 9.319 2.138 0.610 0.417 0.833 0.667 CA 1.446 7 residues pruned to eliminate duplicates Z: 23 52.108 2.266 1.088 0.950 1.000 0.773 CB 1.620 23 residues pruned to eliminate duplicates Z: 23 70.969 2.509 1.308 0.955 1.000 0.636 CB 1.797 23 residues pruned to eliminate duplicates Z: 71 63.893 2.376 0.798 0.615 0.900 0.600 CB 1.782 73 residues pruned to eliminate duplicates Z: 15 30.394 2.212 0.667 0.909 1.000 0.929 CB 1.563 15 residues pruned to eliminate duplicates Z: 25 42.123 2.170 0.695 0.899 1.000 0.833 CB 1.671 25 residues pruned to eliminate duplicates Z: 24 39.527 2.281 0.654 0.909 0.957 0.783 CB 1.620 24 residues pruned to eliminate duplicates Z: 13 25.719 2.417 0.417 0.557 1.000 0.750 CA 2.052 13 residues pruned to eliminate duplicates Z: 24 39.674 2.211 0.551 0.947 1.000 0.870 CA 1.668 24 residues pruned to eliminate duplicates Z: 20 30.059 2.219 0.707 0.744 0.947 0.684 CB 1.545 20 residues pruned to eliminate duplicates Z: 24 49.040 2.449 0.567 0.928 1.000 0.957 CA 1.867 24 residues pruned to eliminate duplicates Z: 9 16.553 1.875 0.780 0.803 0.875 0.500 CA 1.538 9 residues pruned to eliminate duplicates Z: 24 54.747 2.234 1.178 0.935 0.957 0.870 CB 1.709 24 residues pruned to eliminate duplicates Z: 8 21.848 2.063 0.707 0.902 1.000 0.714 CA 1.673 8 residues pruned to eliminate duplicates Z: 19 16.358 1.951 0.803 0.421 0.944 0.722 CB 1.259 19 residues pruned to eliminate duplicates Z: 10 18.300 2.277 0.367 0.710 0.889 0.778 CB 1.823 10 residues pruned to eliminate duplicates Z: 14 13.903 2.120 0.726 0.463 0.769 0.538 CB 1.422 14 residues pruned to eliminate duplicates Z: 6 10.495 1.771 1.338 0.615 0.800 0.600 N 1.271 6 residues pruned to eliminate duplicates Z: 21 19.470 2.142 0.631 0.388 0.850 0.650 CB 1.651 19 residues pruned to eliminate duplicates Z: 72 60.406 2.364 0.775 0.590 0.901 0.648 CB 1.739 72 residues pruned to eliminate duplicates Z: 18 12.136 1.888 0.542 0.463 0.824 0.412 CA 1.274 18 residues pruned to eliminate duplicates Z: 25 17.144 1.958 0.815 0.406 0.833 0.667 CB 1.304 20 residues pruned to eliminate duplicates Z: 7 13.878 1.974 0.838 0.691 1.000 0.833 CA 1.311 7 residues pruned to eliminate duplicates Z: 11 4.150 1.709 0.155 0.291 0.800 0.400 CB 1.050 11 residues pruned to eliminate duplicates Z: 20 21.519 2.144 0.626 0.516 0.947 0.684 CB 1.472 20 residues pruned to eliminate duplicates Z: 23 22.148 1.897 0.492 0.868 1.000 0.818 CB 1.219 22 residues pruned to eliminate duplicates Z: 25 51.421 2.343 0.955 0.820 0.958 0.750 CB 1.812 25 residues pruned to eliminate duplicates Z: 24 39.603 2.269 0.530 0.895 1.000 0.870 CB 1.705 24 residues pruned to eliminate duplicates Z: 24 42.858 2.200 0.844 0.909 1.000 0.783 CB 1.563 24 residues pruned to eliminate duplicates Z: 34 63.107 2.418 0.900 0.806 1.000 0.879 CB 1.831 34 residues pruned to eliminate duplicates Z: 21 30.704 2.138 0.861 0.719 0.900 0.750 CB 1.572 21 residues pruned to eliminate duplicates Z: 53 75.433 2.412 0.927 0.767 0.981 0.827 CB 1.811 53 residues pruned to eliminate duplicates Z: 14 28.474 1.963 0.992 0.865 1.000 0.846 CB 1.479 14 residues pruned to eliminate duplicates Z: 24 63.829 2.558 1.002 0.933 0.957 0.913 CB 1.895 24 residues pruned to eliminate duplicates Z: 6 3.728 1.598 0.045 0.479 1.000 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 25 52.133 2.388 0.878 0.885 1.000 0.667 CB 1.713 25 residues pruned to eliminate duplicates Z: 70 78.479 2.468 0.917 0.680 0.928 0.768 CB 1.825 70 residues pruned to eliminate duplicates Z: 24 65.762 2.481 1.137 0.955 1.000 0.870 CB 1.778 24 residues pruned to eliminate duplicates Z: 7 11.984 1.796 0.359 0.844 1.000 1.000 CA 1.491 7 residues pruned to eliminate duplicates Z: 8 15.719 1.882 0.721 0.783 1.000 0.714 CA 1.429 8 residues pruned to eliminate duplicates Z: 8 10.244 1.885 0.362 0.607 1.000 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 13 7.368 1.847 0.380 0.285 0.833 0.333 CB 1.275 11 residues pruned to eliminate duplicates Z: 20 16.046 2.108 0.769 0.295 0.842 0.579 CB 1.475 20 residues pruned to eliminate duplicates Z: 24 48.480 2.315 0.798 0.891 1.000 0.870 CB 1.745 24 residues pruned to eliminate duplicates Z: 19 33.907 2.236 1.068 0.785 0.889 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 30 42.545 2.486 0.686 0.545 0.931 0.793 CB 1.937 30 residues pruned to eliminate duplicates Z: 11 32.588 2.452 0.792 0.828 1.000 1.000 CA 1.766 11 residues pruned to eliminate duplicates Z: 8 10.380 1.998 0.180 0.718 0.857 0.714 CA 1.593 8 residues pruned to eliminate duplicates Z: 48 43.479 2.285 0.715 0.543 0.872 0.638 CB 1.779 68 residues pruned to eliminate duplicates Z: 45 65.414 2.403 0.863 0.741 0.977 0.818 CB 1.816 45 residues pruned to eliminate duplicates Z: 16 18.344 2.252 0.391 0.432 1.000 0.733 CB 1.622 16 residues pruned to eliminate duplicates Z: 28 33.952 2.476 0.588 0.542 0.889 0.630 CB 1.794 28 residues pruned to eliminate duplicates Z: 58 67.707 2.459 0.899 0.637 0.912 0.684 CB 1.851 58 residues pruned to eliminate duplicates Z: 16 23.324 2.239 0.683 0.577 0.933 0.733 CB 1.590 19 residues pruned to eliminate duplicates Z: 23 48.949 2.339 0.936 0.890 1.000 0.955 CB 1.657 23 residues pruned to eliminate duplicates Z: 59 81.811 2.452 0.977 0.727 0.966 0.724 CB 1.872 59 residues pruned to eliminate duplicates Z: 24 39.223 2.454 0.751 0.609 0.957 0.870 CB 1.794 24 residues pruned to eliminate duplicates Z: 11 23.150 2.222 0.552 0.807 1.000 0.900 CB 1.625 11 residues pruned to eliminate duplicates Z: 52 55.546 2.382 0.927 0.524 0.941 0.725 CB 1.758 52 residues pruned to eliminate duplicates Z: 18 19.780 2.255 0.454 0.576 0.941 0.588 CB 1.445 Z: 58 87.016 2.580 0.891 0.732 0.982 0.789 CB 1.952 58 residues pruned to eliminate duplicates Z: 9 8.482 1.663 0.764 0.486 1.000 0.625 CA 1.037 9 residues pruned to eliminate duplicates Z: 21 11.866 1.995 0.304 0.326 0.850 0.500 CB 1.453 20 residues pruned to eliminate duplicates Z: 13 36.518 2.315 0.935 0.924 1.000 0.667 CB 1.653 15 residues pruned to eliminate duplicates Z: 22 26.832 2.127 0.650 0.562 0.952 0.714 CB 1.650 19 residues pruned to eliminate duplicates Z: 8 5.207 1.847 0.021 0.463 0.857 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 46 65.186 2.447 0.843 0.716 0.978 0.711 CB 1.813 46 residues pruned to eliminate duplicates Z: 8 10.363 2.175 0.226 0.500 1.000 0.571 CB 1.469 8 residues pruned to eliminate duplicates Z: 15 22.688 2.005 0.750 0.792 1.000 0.929 CB 1.338 14 residues pruned to eliminate duplicates Z: 10 8.423 1.853 0.623 0.423 0.889 0.778 CB 1.137 10 residues pruned to eliminate duplicates Z: 20 28.518 2.215 0.972 0.513 0.895 0.684 CB 1.653 20 residues pruned to eliminate duplicates Z: 18 44.716 2.277 1.027 0.936 1.000 0.941 CB 1.636 20 residues pruned to eliminate duplicates Z: 15 21.755 2.042 0.602 0.911 1.000 0.786 CB 1.259 15 residues pruned to eliminate duplicates Z: 18 30.459 2.252 0.854 0.702 0.941 0.765 CB 1.564 16 residues pruned to eliminate duplicates Z: 26 14.627 1.738 0.755 0.390 0.880 0.560 CB 1.224 26 residues pruned to eliminate duplicates Z: 24 45.139 2.243 0.721 0.903 1.000 0.826 CB 1.737 24 residues pruned to eliminate duplicates Z: 16 32.188 2.038 0.969 0.887 1.000 0.933 CB 1.494 15 residues pruned to eliminate duplicates Z: 11 29.302 2.284 0.618 0.863 1.000 1.000 CB 1.839 11 residues pruned to eliminate duplicates Z: 16 35.457 2.280 0.925 0.603 1.000 0.733 CB 1.890 16 residues pruned to eliminate duplicates Z: 24 37.216 2.155 0.559 0.938 1.000 1.000 CA 1.606 24 residues pruned to eliminate duplicates Z: 10 7.159 1.907 0.204 0.355 0.778 0.778 CA 1.563 10 residues pruned to eliminate duplicates Z: 76 74.516 2.372 0.908 0.680 0.947 0.720 CB 1.701 76 residues pruned to eliminate duplicates Z: 9 12.459 1.805 0.452 0.750 1.000 0.750 CA 1.345 9 residues pruned to eliminate duplicates Z: 6 12.602 1.980 0.417 0.689 1.000 0.400 CA 1.690 6 residues pruned to eliminate duplicates Z: 51 46.779 2.299 0.796 0.535 0.920 0.740 CB 1.683 51 residues pruned to eliminate duplicates Z: 17 38.245 2.206 1.029 0.886 1.000 1.000 CB 1.541 17 residues pruned to eliminate duplicates Z: 27 33.838 2.360 0.699 0.505 0.885 0.692 CB 1.862 27 residues pruned to eliminate duplicates Z: 23 52.869 2.384 1.203 0.938 1.000 0.545 CB 1.493 23 residues pruned to eliminate duplicates Z: 65 79.502 2.463 0.935 0.674 0.984 0.641 CB 1.805 65 residues pruned to eliminate duplicates Z: 64 57.596 2.333 0.807 0.564 0.937 0.587 CB 1.728 64 residues pruned to eliminate duplicates Z: 55 67.237 2.373 0.846 0.753 0.944 0.741 CB 1.765 55 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 25.251 2.198 0.694 0.667 0.850 0.750 CB 1.528 21 residues pruned to eliminate duplicates Z: 16 24.569 2.123 0.633 0.802 0.933 0.733 CB 1.505 16 residues pruned to eliminate duplicates Z: 37 32.106 2.171 0.514 0.604 0.944 0.639 CB 1.562 39 residues pruned to eliminate duplicates Z: 15 39.387 2.299 0.955 0.925 1.000 0.714 CB 1.644 15 residues pruned to eliminate duplicates Z: 21 31.635 2.229 0.797 0.704 0.950 0.800 CB 1.544 21 residues pruned to eliminate duplicates Z: 21 35.546 2.219 0.973 0.721 0.950 0.650 CB 1.565 21 residues pruned to eliminate duplicates Z: 20 33.107 2.277 0.845 0.724 0.947 0.737 CB 1.560 20 residues pruned to eliminate duplicates Z: 36 38.170 2.224 0.866 0.636 0.886 0.743 CB 1.545 36 residues pruned to eliminate duplicates Z: 41 30.551 2.088 0.589 0.547 0.875 0.525 CB 1.590 41 residues pruned to eliminate duplicates Z: 22 30.129 2.112 0.860 0.686 0.952 0.762 CB 1.482 22 residues pruned to eliminate duplicates Z: 22 28.328 2.054 0.812 0.701 0.952 0.619 CB 1.452 22 residues pruned to eliminate duplicates Z: 21 34.222 2.231 0.953 0.714 0.950 0.600 CB 1.523 21 residues pruned to eliminate duplicates Z: 21 31.515 2.216 0.804 0.733 0.950 0.650 CB 1.504 21 residues pruned to eliminate duplicates Z: 22 27.125 2.091 0.761 0.703 0.952 0.667 CB 1.403 22 residues pruned to eliminate duplicates Z: 20 33.513 2.223 0.755 0.764 1.000 0.684 CB 1.560 20 residues pruned to eliminate duplicates Z: 22 27.301 2.094 0.843 0.685 0.905 0.619 CB 1.440 22 residues pruned to eliminate duplicates Z: 21 31.538 2.200 0.688 0.729 1.000 0.650 CB 1.546 21 residues pruned to eliminate duplicates Z: 20 30.497 2.286 0.780 0.715 0.895 0.842 CB 1.581 20 residues pruned to eliminate duplicates Z: 21 28.702 2.188 0.661 0.691 0.950 0.850 CB 1.561 20 residues pruned to eliminate duplicates Z: 15 30.195 2.242 0.576 0.894 1.000 1.000 CB 1.637 15 residues pruned to eliminate duplicates Z: 16 27.345 2.176 0.504 0.916 1.000 0.933 CB 1.524 16 residues pruned to eliminate duplicates Z: 16 22.807 2.128 0.450 0.815 0.933 0.800 CB 1.556 16 residues pruned to eliminate duplicates Z: 39 34.554 2.193 0.718 0.586 0.868 0.737 CB 1.578 40 residues pruned to eliminate duplicates Z: 17 31.555 2.123 0.631 0.919 1.000 0.812 CB 1.606 17 residues pruned to eliminate duplicates Z: 37 37.710 2.165 0.845 0.579 0.944 0.667 CB 1.544 37 residues pruned to eliminate duplicates Z: 35 35.594 2.219 0.853 0.569 0.912 0.618 CB 1.523 35 residues pruned to eliminate duplicates Z: 31 23.900 2.087 0.771 0.552 0.800 0.633 CB 1.403 31 residues pruned to eliminate duplicates Z: 21 35.407 2.226 0.934 0.700 0.950 0.800 CB 1.613 21 residues pruned to eliminate duplicates Z: 22 30.791 2.116 0.954 0.685 0.952 0.857 CB 1.440 22 residues pruned to eliminate duplicates Z: 20 38.418 2.283 1.038 0.728 0.947 0.632 CB 1.628 20 residues pruned to eliminate duplicates Z: 21 37.461 2.203 1.060 0.727 0.950 0.800 CB 1.584 21 residues pruned to eliminate duplicates Z: 21 35.821 2.223 1.001 0.691 0.950 0.600 CB 1.592 21 residues pruned to eliminate duplicates Z: 8 8.220 1.797 0.752 0.345 1.000 0.571 C 1.169 8 residues pruned to eliminate duplicates Z: 27 34.498 2.236 0.939 0.633 0.846 0.538 CB 1.627 27 residues pruned to eliminate duplicates Z: 25 19.683 2.072 0.780 0.417 0.833 0.542 CB 1.425 25 residues pruned to eliminate duplicates Z: 26 19.788 2.034 0.787 0.415 0.800 0.520 CB 1.487 26 residues pruned to eliminate duplicates Z: 36 37.140 2.246 0.883 0.577 0.886 0.600 CB 1.556 36 residues pruned to eliminate duplicates Z: 36 41.176 2.246 0.976 0.589 0.886 0.629 CB 1.626 36 residues pruned to eliminate duplicates Z: 25 25.298 2.161 0.852 0.424 0.917 0.667 CB 1.523 25 residues pruned to eliminate duplicates Z: 19 22.266 2.211 0.678 0.480 0.944 0.556 CB 1.528 19 residues pruned to eliminate duplicates Z: 17 24.625 2.248 0.827 0.560 0.938 0.688 CB 1.508 17 residues pruned to eliminate duplicates Z: 15 23.921 2.249 0.748 0.572 1.000 0.714 CB 1.517 15 residues pruned to eliminate duplicates Z: 18 24.376 2.234 0.572 0.623 0.941 0.588 CA 1.592 18 residues pruned to eliminate duplicates Z: 17 22.189 2.177 0.746 0.565 0.938 0.500 CB 1.462 17 residues pruned to eliminate duplicates Z: 19 24.910 2.259 0.684 0.538 0.944 0.667 CB 1.575 19 residues pruned to eliminate duplicates Z: 17 20.460 2.165 0.604 0.605 0.938 0.562 CB 1.423 17 residues pruned to eliminate duplicates Z: 16 26.194 2.282 0.929 0.587 0.933 0.667 CB 1.515 16 residues pruned to eliminate duplicates Z: 10 19.125 2.114 0.972 0.601 1.000 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 19 18.186 2.049 0.697 0.434 0.889 0.667 CB 1.484 19 residues pruned to eliminate duplicates Z: 9 7.678 1.932 0.284 0.381 0.875 0.625 CA 1.419 7 residues pruned to eliminate duplicates Z: 6 5.044 1.624 1.013 0.291 1.000 0.400 N 0.873 6 residues pruned to eliminate duplicates Z: 22 19.109 2.136 0.445 0.469 0.952 0.667 CB 1.463 22 residues pruned to eliminate duplicates Z: 19 21.774 2.050 0.787 0.485 0.889 0.556 CB 1.600 19 residues pruned to eliminate duplicates Z: 12 9.036 1.873 0.263 0.339 0.909 0.545 CB 1.509 12 residues pruned to eliminate duplicates Z: 10 5.011 1.837 0.065 0.380 0.778 0.556 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 8.900 1.986 0.463 0.339 0.889 0.556 CB 1.369 10 residues pruned to eliminate duplicates Z: 21 15.362 2.146 0.298 0.432 0.900 0.500 CB 1.471 21 residues pruned to eliminate duplicates Z: 24 58.215 2.476 0.812 0.940 1.000 0.957 CB 1.878 24 residues pruned to eliminate duplicates Z: 60 80.397 2.532 0.839 0.722 0.966 0.746 CB 1.905 60 residues pruned to eliminate duplicates Z: 61 75.693 2.509 0.882 0.703 0.950 0.733 CB 1.811 61 residues pruned to eliminate duplicates Z: 61 76.707 2.539 0.837 0.716 0.917 0.733 CB 1.905 61 residues pruned to eliminate duplicates Z: 60 89.529 2.565 1.063 0.715 0.932 0.712 CB 1.945 60 residues pruned to eliminate duplicates Z: 24 60.947 2.532 0.959 0.919 0.957 0.783 CB 1.887 24 residues pruned to eliminate duplicates Z: 25 64.300 2.411 1.128 0.907 1.000 0.875 CB 1.818 25 residues pruned to eliminate duplicates Z: 74 78.293 2.450 0.937 0.639 0.918 0.616 CB 1.847 74 residues pruned to eliminate duplicates Z: 75 76.050 2.427 0.904 0.631 0.946 0.703 CB 1.788 75 residues pruned to eliminate duplicates Z: 60 86.893 2.571 0.954 0.719 0.949 0.746 CB 1.946 60 residues pruned to eliminate duplicates Z: 60 87.872 2.541 1.023 0.718 0.949 0.695 CB 1.925 60 residues pruned to eliminate duplicates Z: 63 85.628 2.529 1.067 0.683 0.919 0.742 CB 1.912 63 residues pruned to eliminate duplicates Z: 24 69.194 2.453 1.323 0.918 0.957 0.870 CB 1.867 24 residues pruned to eliminate duplicates Z: 64 82.129 2.479 1.091 0.675 0.921 0.746 CB 1.846 64 residues pruned to eliminate duplicates Z: 60 90.412 2.542 1.057 0.726 0.966 0.695 CB 1.900 60 residues pruned to eliminate duplicates Z: 61 84.136 2.515 0.994 0.721 0.950 0.700 CB 1.869 61 residues pruned to eliminate duplicates Z: 25 63.653 2.407 1.209 0.925 0.958 0.583 CB 1.790 25 residues pruned to eliminate duplicates Z: 64 76.006 2.473 1.001 0.664 0.905 0.635 CB 1.838 64 residues pruned to eliminate duplicates Z: 24 68.914 2.500 1.326 0.909 0.957 0.783 CB 1.834 24 residues pruned to eliminate duplicates Z: 24 64.077 2.518 1.145 0.882 0.957 0.739 CB 1.871 24 residues pruned to eliminate duplicates Z: 74 79.054 2.449 0.939 0.643 0.932 0.699 CB 1.831 74 residues pruned to eliminate duplicates Z: 63 78.591 2.477 1.013 0.673 0.919 0.597 CB 1.857 63 residues pruned to eliminate duplicates Z: 61 86.308 2.523 1.031 0.726 0.933 0.683 CB 1.901 61 residues pruned to eliminate duplicates Z: 58 75.684 2.488 0.935 0.680 0.947 0.632 CB 1.863 58 residues pruned to eliminate duplicates Z: 60 90.424 2.555 1.024 0.714 0.966 0.729 CB 1.941 60 residues pruned to eliminate duplicates Z: 40 50.392 2.467 0.849 0.625 0.872 0.538 CB 1.805 40 residues pruned to eliminate duplicates Z: 60 89.088 2.552 0.983 0.736 0.966 0.729 CB 1.919 60 residues pruned to eliminate duplicates Z: 39 56.430 2.455 0.853 0.632 0.974 0.711 CB 1.826 39 residues pruned to eliminate duplicates Z: 60 89.376 2.536 1.021 0.752 0.949 0.746 CB 1.911 60 residues pruned to eliminate duplicates Z: 38 56.981 2.502 0.825 0.626 0.946 0.730 CB 1.927 38 residues pruned to eliminate duplicates Z: 75 80.615 2.416 1.019 0.630 0.932 0.730 CB 1.823 75 residues pruned to eliminate duplicates Z: 74 81.996 2.467 1.020 0.641 0.932 0.644 CB 1.813 74 residues pruned to eliminate duplicates Z: 59 82.000 2.521 1.021 0.727 0.931 0.621 CB 1.850 59 residues pruned to eliminate duplicates Z: 44 44.288 2.370 0.701 0.527 0.884 0.767 CB 1.846 44 residues pruned to eliminate duplicates Z: 39 54.538 2.464 0.835 0.603 0.921 0.605 CB 1.926 39 residues pruned to eliminate duplicates Z: 58 68.769 2.407 0.962 0.651 0.947 0.737 CB 1.769 58 residues pruned to eliminate duplicates Z: 73 87.913 2.466 1.071 0.643 0.958 0.694 CB 1.851 75 residues pruned to eliminate duplicates Z: 7 15.000 2.223 0.275 0.831 1.000 0.667 CA 1.624 7 residues pruned to eliminate duplicates Z: 61 88.362 2.524 1.078 0.708 0.950 0.683 CB 1.895 61 residues pruned to eliminate duplicates Z: 40 53.377 2.404 0.974 0.542 0.923 0.641 CB 1.872 40 residues pruned to eliminate duplicates Z: 41 50.115 2.408 0.871 0.555 0.900 0.675 CB 1.852 41 residues pruned to eliminate duplicates Z: 63 82.859 2.506 0.983 0.702 0.952 0.645 CB 1.851 63 residues pruned to eliminate duplicates Z: 60 85.416 2.539 0.899 0.738 0.983 0.661 CB 1.894 60 residues pruned to eliminate duplicates Z: 61 83.945 2.508 0.929 0.712 0.967 0.750 CB 1.912 61 residues pruned to eliminate duplicates Z: 61 80.452 2.497 0.957 0.732 0.933 0.700 CB 1.848 61 residues pruned to eliminate duplicates Z: 53 47.169 2.320 0.754 0.521 0.923 0.731 CB 1.706 53 residues pruned to eliminate duplicates Z: 63 83.324 2.531 0.936 0.681 0.952 0.710 CB 1.922 63 residues pruned to eliminate duplicates Z: 51 48.542 2.314 0.804 0.537 0.900 0.660 CB 1.762 51 residues pruned to eliminate duplicates Z: 51 55.088 2.420 0.834 0.535 0.940 0.760 CB 1.804 51 residues pruned to eliminate duplicates Z: 60 77.116 2.496 0.983 0.716 0.932 0.695 CB 1.789 60 residues pruned to eliminate duplicates Z: 59 91.860 2.590 0.972 0.738 0.983 0.759 CB 1.941 59 residues pruned to eliminate duplicates Z: 57 83.602 2.525 0.926 0.753 0.964 0.732 CB 1.901 57 residues pruned to eliminate duplicates Z: 117 106.303 2.545 0.859 0.656 0.931 0.707 CB 1.939 148 residues pruned to eliminate duplicates Z: 14 29.127 2.259 0.809 0.701 1.000 0.846 CA 1.646 14 residues pruned to eliminate duplicates Z: 81 79.785 2.515 0.740 0.631 0.925 0.700 CB 1.948 81 residues pruned to eliminate duplicates Z: 53 51.853 2.426 0.688 0.572 0.865 0.558 CB 1.894 53 residues pruned to eliminate duplicates Z: 73 73.781 2.460 0.826 0.620 0.944 0.500 CB 1.830 73 residues pruned to eliminate duplicates Z: 64 76.691 2.490 0.873 0.678 0.937 0.603 CB 1.878 64 residues pruned to eliminate duplicates Z: 74 78.089 2.467 0.861 0.641 0.932 0.671 CB 1.873 74 residues pruned to eliminate duplicates Z: 73 74.646 2.461 0.887 0.624 0.931 0.694 CB 1.812 73 residues pruned to eliminate duplicates Z: 59 72.219 2.470 0.859 0.701 0.914 0.655 CB 1.882 59 residues pruned to eliminate duplicates Z: 60 78.751 2.446 0.975 0.714 0.966 0.763 CB 1.810 60 residues pruned to eliminate duplicates Z: 61 74.027 2.442 0.905 0.683 0.950 0.717 CB 1.828 61 residues pruned to eliminate duplicates Z: 40 67.166 2.454 0.854 0.765 1.000 0.795 CB 1.869 40 residues pruned to eliminate duplicates Z: 62 74.002 2.459 0.910 0.670 0.934 0.721 CB 1.845 62 residues pruned to eliminate duplicates Z: 73 75.306 2.470 0.809 0.626 0.958 0.736 CB 1.841 73 residues pruned to eliminate duplicates Z: 61 75.617 2.434 0.905 0.720 0.933 0.717 CB 1.848 61 residues pruned to eliminate duplicates Z: 61 74.212 2.424 0.849 0.730 0.933 0.683 CB 1.862 61 residues pruned to eliminate duplicates Z: 73 75.499 2.480 0.812 0.634 0.944 0.750 CB 1.848 73 residues pruned to eliminate duplicates Z: 40 63.828 2.450 0.865 0.770 0.949 0.718 CB 1.856 40 residues pruned to eliminate duplicates Z: 75 77.395 2.434 0.850 0.642 0.959 0.703 CB 1.823 75 residues pruned to eliminate duplicates Z: 68 78.139 2.430 0.874 0.639 0.970 0.761 CB 1.896 68 residues pruned to eliminate duplicates Z: 41 42.839 2.405 0.767 0.523 0.850 0.500 CB 1.833 41 residues pruned to eliminate duplicates Z: 59 67.979 2.416 0.843 0.697 0.931 0.759 CB 1.798 59 residues pruned to eliminate duplicates Z: 56 60.860 2.375 0.905 0.631 0.927 0.655 CB 1.728 56 residues pruned to eliminate duplicates Z: 59 79.542 2.491 0.886 0.728 0.966 0.707 CB 1.875 59 residues pruned to eliminate duplicates Z: 59 83.116 2.486 0.920 0.726 0.983 0.621 CB 1.898 59 residues pruned to eliminate duplicates Z: 40 64.689 2.428 0.840 0.767 1.000 0.897 CB 1.829 40 residues pruned to eliminate duplicates Z: 44 61.957 2.507 0.934 0.587 0.930 0.512 CB 1.927 44 residues pruned to eliminate duplicates Z: 55 72.726 2.439 0.881 0.722 0.963 0.815 CB 1.833 55 residues pruned to eliminate duplicates Z: 60 80.610 2.455 0.903 0.731 0.983 0.729 CB 1.857 60 residues pruned to eliminate duplicates Z: 52 57.311 2.493 0.855 0.508 0.902 0.627 CB 1.908 52 residues pruned to eliminate duplicates Z: 74 80.103 2.473 0.870 0.639 0.959 0.712 CB 1.856 74 residues pruned to eliminate duplicates Z: 53 58.109 2.474 0.771 0.542 0.942 0.692 CB 1.873 59 residues pruned to eliminate duplicates Z: 15 39.370 2.573 0.688 0.780 1.000 0.786 CB 1.894 15 residues pruned to eliminate duplicates Z: 57 73.201 2.442 0.924 0.714 0.964 0.607 CB 1.779 57 residues pruned to eliminate duplicates Z: 39 56.982 2.495 0.811 0.583 0.974 0.684 CB 1.939 39 residues pruned to eliminate duplicates Z: 74 78.382 2.482 0.841 0.644 0.945 0.740 CB 1.857 74 residues pruned to eliminate duplicates Z: 13 33.922 2.404 0.688 0.845 1.000 0.917 CB 1.793 13 residues pruned to eliminate duplicates Z: 52 66.585 2.543 0.884 0.524 0.980 0.627 CB 1.939 53 residues pruned to eliminate duplicates Z: 13 27.934 2.362 0.752 0.844 0.917 0.750 CB 1.581 13 residues pruned to eliminate duplicates Z: 73 66.962 2.387 0.852 0.643 0.903 0.667 CB 1.730 73 residues pruned to eliminate duplicates Z: 59 79.021 2.475 0.899 0.736 0.966 0.759 CB 1.849 59 residues pruned to eliminate duplicates Z: 60 75.009 2.450 0.898 0.721 0.949 0.678 CB 1.812 60 residues pruned to eliminate duplicates Z: 74 78.496 2.476 0.841 0.650 0.959 0.740 CB 1.828 74 residues pruned to eliminate duplicates Z: 74 78.801 2.478 0.839 0.634 0.959 0.685 CB 1.862 74 residues pruned to eliminate duplicates Z: 74 83.865 2.454 0.947 0.636 0.986 0.699 CB 1.834 73 residues pruned to eliminate duplicates Z: 7 5.516 1.569 0.777 0.504 1.000 0.500 C 0.805 7 residues pruned to eliminate duplicates Z: 54 61.401 2.515 0.780 0.517 0.962 0.623 CB 1.924 54 residues pruned to eliminate duplicates Z: 50 63.225 2.524 0.908 0.560 0.939 0.714 CB 1.885 50 residues pruned to eliminate duplicates Z: 74 77.714 2.488 0.834 0.654 0.932 0.767 CB 1.854 74 residues pruned to eliminate duplicates Z: 54 55.385 2.503 0.793 0.505 0.887 0.679 CB 1.902 54 residues pruned to eliminate duplicates Z: 72 68.482 2.407 0.783 0.624 0.930 0.690 CB 1.813 72 residues pruned to eliminate duplicates Z: 20 23.943 2.263 0.873 0.387 0.895 0.632 CB 1.632 20 residues pruned to eliminate duplicates Z: 74 77.228 2.483 0.831 0.654 0.932 0.671 CB 1.849 74 residues pruned to eliminate duplicates Z: 74 70.567 2.337 0.950 0.652 0.945 0.644 CB 1.665 74 residues pruned to eliminate duplicates Z: 20 26.214 2.302 0.751 0.376 1.000 0.632 CB 1.702 19 residues pruned to eliminate duplicates Z: 8 11.039 2.216 0.486 0.434 1.000 0.714 CA 1.357 8 residues pruned to eliminate duplicates Z: 72 71.136 2.417 0.886 0.614 0.958 0.732 CB 1.736 72 residues pruned to eliminate duplicates Z: 52 58.792 2.511 0.844 0.537 0.922 0.667 CB 1.860 52 residues pruned to eliminate duplicates Z: 22 28.721 2.342 0.842 0.367 0.952 0.619 CB 1.759 23 residues pruned to eliminate duplicates Z: 8 8.961 1.861 0.552 0.485 0.857 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 75 78.789 2.419 0.947 0.629 0.946 0.689 CB 1.821 75 residues pruned to eliminate duplicates Z: 20 23.252 2.229 0.806 0.350 0.895 0.737 CB 1.741 20 residues pruned to eliminate duplicates Z: 20 25.654 2.290 0.983 0.337 0.895 0.632 CB 1.730 20 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 40 B: 40 C: 117 CC for partial structure against native data = 33.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.500, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.712, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.720, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.728, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.737, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1624 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 62.017 2.481 1.086 0.931 1.000 0.783 CB 1.746 B: 12 27.505 2.472 0.439 0.855 1.000 0.909 CB 1.720 C: 15 14.675 1.930 0.583 0.374 1.000 0.714 CB 1.468 D: 24 54.840 2.537 0.733 0.933 1.000 0.870 CB 1.815 24 residues pruned to eliminate duplicates E: 24 56.157 2.433 0.940 0.864 1.000 0.696 CB 1.819 24 residues pruned to eliminate duplicates F: 25 56.251 2.407 1.022 0.887 1.000 0.792 CB 1.701 25 residues pruned to eliminate duplicates G: 12 33.376 2.406 0.597 0.924 1.000 0.909 CB 1.840 H: 13 25.543 2.287 0.594 0.877 1.000 0.917 CB 1.469 13 residues pruned to eliminate duplicates I: 13 25.353 2.315 0.449 0.838 1.000 0.917 CB 1.631 13 residues pruned to eliminate duplicates J: 24 57.685 2.437 0.975 0.929 1.000 0.913 CB 1.748 24 residues pruned to eliminate duplicates K: 13 33.359 2.312 0.745 0.906 1.000 1.000 CB 1.698 12 residues pruned to eliminate duplicates L: 20 23.572 2.276 0.594 0.457 0.947 0.526 CB 1.645 13 residues pruned to eliminate duplicates M: 24 61.631 2.470 1.024 0.935 1.000 0.913 CB 1.792 23 residues pruned to eliminate duplicates N: 23 48.790 2.299 0.887 0.944 1.000 0.864 CB 1.661 O: 42 66.993 2.555 0.793 0.739 0.976 0.707 CB 1.890 25 residues pruned to eliminate duplicates P: 12 23.649 2.378 0.411 0.896 0.909 0.909 CB 1.675 12 residues pruned to eliminate duplicates Q: 23 49.790 2.476 0.776 0.934 0.955 0.773 CB 1.763 23 residues pruned to eliminate duplicates R: 20 23.616 2.184 0.838 0.496 0.947 0.526 CB 1.431 S: 23 51.544 2.251 1.021 0.940 1.000 0.955 CB 1.678 23 residues pruned to eliminate duplicates T: 60 82.713 2.556 0.893 0.723 0.966 0.746 CB 1.883 55 residues pruned to eliminate duplicates U: 13 29.799 2.352 0.825 0.806 1.000 0.833 CB 1.536 13 residues pruned to eliminate duplicates V: 17 29.784 2.271 0.926 0.636 1.000 0.750 CB 1.499 20 residues pruned to eliminate duplicates W: 24 56.627 2.495 0.848 0.904 1.000 0.870 CB 1.823 24 residues pruned to eliminate duplicates X: 17 24.648 2.046 0.474 0.900 1.000 0.875 CB 1.459 Y: 24 45.947 2.180 0.874 0.933 1.000 0.957 CB 1.637 24 residues pruned to eliminate duplicates Z: 23 60.303 2.539 0.938 0.936 1.000 0.864 CB 1.820 23 residues pruned to eliminate duplicates Z: 73 74.927 2.467 0.832 0.614 0.944 0.708 CB 1.856 35 residues pruned to eliminate duplicates Z: 23 55.173 2.561 0.746 0.923 1.000 0.864 CB 1.848 23 residues pruned to eliminate duplicates Z: 57 53.812 2.431 0.759 0.498 0.911 0.643 CB 1.851 57 residues pruned to eliminate duplicates Z: 17 19.216 2.111 0.880 0.486 0.812 0.562 CB 1.511 17 residues pruned to eliminate duplicates Z: 39 45.597 2.473 0.619 0.560 0.947 0.605 CB 1.839 39 residues pruned to eliminate duplicates Z: 17 29.090 2.170 0.603 0.885 1.000 0.750 CB 1.510 Z: 25 43.733 2.218 0.871 0.902 0.958 0.792 CB 1.601 25 residues pruned to eliminate duplicates Z: 8 10.101 1.729 1.132 0.464 0.857 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 60 83.746 2.538 0.913 0.727 0.966 0.729 CB 1.894 60 residues pruned to eliminate duplicates Z: 25 48.690 2.213 1.163 0.906 0.958 0.750 CB 1.542 25 residues pruned to eliminate duplicates Z: 25 60.107 2.471 0.842 0.925 1.000 0.917 CB 1.892 25 residues pruned to eliminate duplicates Z: 16 23.454 2.161 0.454 0.857 0.933 0.867 CB 1.521 16 residues pruned to eliminate duplicates Z: 24 61.651 2.491 0.982 0.935 1.000 0.913 CB 1.815 24 residues pruned to eliminate duplicates Z: 8 18.333 2.053 0.541 0.842 1.000 0.857 N 1.632 8 residues pruned to eliminate duplicates Z: 12 31.078 2.426 0.486 0.924 1.000 1.000 CB 1.825 12 residues pruned to eliminate duplicates Z: 12 29.394 2.436 0.484 0.909 1.000 1.000 CB 1.740 12 residues pruned to eliminate duplicates Z: 24 47.092 2.442 0.525 0.942 1.000 1.000 CB 1.827 24 residues pruned to eliminate duplicates Z: 24 55.147 2.449 0.850 0.940 1.000 0.957 CB 1.763 24 residues pruned to eliminate duplicates Z: 7 7.274 1.920 0.234 0.611 0.833 0.667 C 1.354 7 residues pruned to eliminate duplicates Z: 8 12.678 1.986 0.228 0.868 1.000 0.714 CA 1.437 8 residues pruned to eliminate duplicates Z: 63 68.693 2.502 0.812 0.692 0.871 0.758 CB 1.854 63 residues pruned to eliminate duplicates Z: 22 54.188 2.296 1.118 0.955 1.000 0.905 CB 1.672 22 residues pruned to eliminate duplicates Z: 12 26.154 2.377 0.446 0.875 1.000 0.818 CB 1.668 12 residues pruned to eliminate duplicates Z: 9 8.524 1.750 0.240 0.702 0.875 0.625 C 1.320 9 residues pruned to eliminate duplicates Z: 15 31.165 2.210 0.640 0.898 1.000 0.786 CB 1.644 17 residues pruned to eliminate duplicates Z: 58 72.100 2.436 0.833 0.713 0.965 0.719 CB 1.827 58 residues pruned to eliminate duplicates Z: 24 57.177 2.526 0.825 0.947 1.000 0.913 CB 1.788 24 residues pruned to eliminate duplicates Z: 13 31.818 2.313 0.766 0.822 1.000 0.833 CB 1.702 13 residues pruned to eliminate duplicates Z: 39 51.655 2.482 0.662 0.597 0.947 0.763 CB 1.955 39 residues pruned to eliminate duplicates Z: 15 21.008 2.158 0.792 0.553 0.929 0.643 CB 1.484 14 residues pruned to eliminate duplicates Z: 15 37.831 2.232 0.819 0.929 1.000 0.857 CA 1.743 17 residues pruned to eliminate duplicates Z: 16 26.087 2.142 0.589 0.908 0.933 0.867 CB 1.506 16 residues pruned to eliminate duplicates Z: 16 27.188 2.181 0.545 0.877 0.933 0.867 CB 1.620 16 residues pruned to eliminate duplicates Z: 8 15.901 1.982 0.799 0.763 0.857 0.714 CB 1.557 8 residues pruned to eliminate duplicates Z: 25 49.145 2.534 0.871 0.842 0.875 0.833 CB 1.803 25 residues pruned to eliminate duplicates Z: 16 28.329 2.207 0.648 0.898 0.933 0.800 CB 1.542 16 residues pruned to eliminate duplicates Z: 12 28.500 2.414 0.550 0.932 1.000 1.000 CB 1.604 12 residues pruned to eliminate duplicates Z: 60 74.295 2.430 0.896 0.691 0.932 0.627 CB 1.891 60 residues pruned to eliminate duplicates Z: 17 33.800 2.172 0.581 0.918 1.000 0.875 CB 1.735 15 residues pruned to eliminate duplicates Z: 24 50.001 2.226 0.932 0.909 1.000 0.826 CB 1.721 23 residues pruned to eliminate duplicates Z: 14 34.751 2.384 0.619 0.915 1.000 0.769 CB 1.765 14 residues pruned to eliminate duplicates Z: 59 75.886 2.442 0.810 0.740 0.966 0.741 CB 1.883 59 residues pruned to eliminate duplicates Z: 73 70.139 2.446 0.833 0.624 0.931 0.625 CB 1.763 73 residues pruned to eliminate duplicates Z: 8 14.088 2.330 0.333 0.648 0.857 0.714 CA 1.743 8 residues pruned to eliminate duplicates Z: 17 26.961 1.990 0.828 0.911 0.938 0.688 CB 1.401 17 residues pruned to eliminate duplicates Z: 16 29.647 2.204 0.558 0.918 1.000 0.933 CB 1.572 16 residues pruned to eliminate duplicates Z: 73 71.819 2.445 0.894 0.640 0.889 0.681 CB 1.803 74 residues pruned to eliminate duplicates Z: 23 62.506 2.512 1.134 0.938 1.000 0.727 CB 1.728 23 residues pruned to eliminate duplicates Z: 16 30.927 2.135 0.661 0.940 0.933 0.667 CA 1.675 16 residues pruned to eliminate duplicates Z: 58 83.104 2.547 0.962 0.730 0.965 0.702 CB 1.856 58 residues pruned to eliminate duplicates Z: 7 12.744 2.075 0.263 0.749 1.000 0.833 CA 1.590 7 residues pruned to eliminate duplicates Z: 37 48.863 2.443 0.745 0.599 0.944 0.583 CB 1.841 37 residues pruned to eliminate duplicates Z: 23 56.948 2.313 1.205 0.913 1.000 0.636 CB 1.685 23 residues pruned to eliminate duplicates Z: 17 27.223 2.100 0.579 0.910 1.000 1.000 CB 1.455 17 residues pruned to eliminate duplicates Z: 9 16.865 1.906 0.778 0.706 1.000 0.500 CA 1.459 9 residues pruned to eliminate duplicates Z: 9 14.697 2.103 0.480 0.818 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 14 29.046 2.412 0.459 0.916 0.923 0.769 CB 1.751 14 residues pruned to eliminate duplicates Z: 17 18.911 2.233 0.401 0.520 0.938 0.625 CB 1.579 17 residues pruned to eliminate duplicates Z: 7 7.146 2.011 0.282 0.468 0.833 0.833 CB 1.402 7 residues pruned to eliminate duplicates Z: 13 27.426 2.331 0.578 0.864 1.000 0.917 CB 1.578 13 residues pruned to eliminate duplicates Z: 12 30.958 2.377 0.590 0.913 1.000 1.000 CB 1.748 12 residues pruned to eliminate duplicates Z: 60 83.105 2.537 0.896 0.748 0.966 0.712 CB 1.866 60 residues pruned to eliminate duplicates Z: 39 52.636 2.491 0.635 0.595 0.974 0.658 CA 1.967 39 residues pruned to eliminate duplicates Z: 20 24.207 2.199 0.678 0.519 0.947 0.579 CB 1.560 20 residues pruned to eliminate duplicates Z: 11 29.664 2.540 0.452 0.915 1.000 1.000 CB 1.797 11 residues pruned to eliminate duplicates Z: 13 22.530 2.291 0.487 0.848 0.917 0.833 CB 1.546 13 residues pruned to eliminate duplicates Z: 18 26.900 2.035 0.542 0.907 1.000 0.941 CB 1.478 18 residues pruned to eliminate duplicates Z: 17 31.309 2.090 0.794 0.902 0.938 0.688 CB 1.588 17 residues pruned to eliminate duplicates Z: 53 53.770 2.493 0.669 0.523 0.923 0.750 CB 1.897 53 residues pruned to eliminate duplicates Z: 24 49.286 2.222 0.946 0.936 1.000 0.783 CB 1.656 24 residues pruned to eliminate duplicates Z: 6 12.252 1.898 0.616 0.808 1.000 1.000 CB 1.366 6 residues pruned to eliminate duplicates Z: 12 40.942 2.443 1.065 0.906 1.000 1.000 CB 1.740 12 residues pruned to eliminate duplicates Z: 17 22.683 2.246 0.543 0.589 0.938 0.562 CB 1.604 17 residues pruned to eliminate duplicates Z: 12 15.165 2.169 0.375 0.833 0.727 0.545 CA 1.581 12 residues pruned to eliminate duplicates Z: 17 26.064 2.067 0.484 0.919 1.000 0.938 CB 1.497 17 residues pruned to eliminate duplicates Z: 73 75.404 2.474 0.821 0.632 0.944 0.681 CB 1.845 73 residues pruned to eliminate duplicates Z: 59 76.084 2.548 0.851 0.715 0.931 0.655 CB 1.873 60 residues pruned to eliminate duplicates Z: 24 49.633 2.513 0.602 0.936 0.957 0.913 CB 1.871 24 residues pruned to eliminate duplicates Z: 25 51.871 2.400 0.795 0.932 1.000 0.875 CB 1.716 25 residues pruned to eliminate duplicates Z: 15 28.350 2.303 0.357 0.912 1.000 0.714 CB 1.717 15 residues pruned to eliminate duplicates Z: 16 25.945 2.198 0.504 0.874 0.933 0.933 CB 1.581 16 residues pruned to eliminate duplicates Z: 8 5.160 1.581 0.365 0.394 1.000 0.571 CB 1.011 Z: 36 64.784 2.438 1.159 0.787 0.971 0.686 CB 1.664 36 residues pruned to eliminate duplicates Z: 14 23.024 2.318 0.883 0.372 1.000 0.769 CB 1.678 14 residues pruned to eliminate duplicates Z: 23 49.645 2.217 1.182 0.932 0.955 0.818 CB 1.600 23 residues pruned to eliminate duplicates Z: 13 27.607 2.214 0.943 0.780 1.000 0.750 CB 1.447 13 residues pruned to eliminate duplicates Z: 15 26.501 2.285 0.338 0.925 1.000 1.000 CB 1.625 15 residues pruned to eliminate duplicates Z: 40 72.667 2.482 1.050 0.770 0.974 0.718 CB 1.849 39 residues pruned to eliminate duplicates Z: 23 67.338 2.540 1.098 0.950 1.000 0.955 CB 1.858 24 residues pruned to eliminate duplicates Z: 16 21.630 2.140 0.212 0.909 1.000 0.867 CB 1.528 16 residues pruned to eliminate duplicates Z: 33 63.391 2.475 0.993 0.801 0.938 0.844 CB 1.862 33 residues pruned to eliminate duplicates Z: 6 12.292 1.848 0.977 0.781 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 74 64.305 2.344 0.915 0.621 0.877 0.603 CB 1.705 59 residues pruned to eliminate duplicates Z: 16 23.649 2.085 0.525 0.849 0.933 0.667 CB 1.524 16 residues pruned to eliminate duplicates Z: 8 9.105 1.909 0.547 0.570 0.714 0.714 CB 1.524 8 residues pruned to eliminate duplicates Z: 14 37.643 2.426 0.892 0.927 0.923 0.846 CB 1.727 15 residues pruned to eliminate duplicates Z: 20 35.919 2.235 0.894 0.828 0.947 0.737 CB 1.546 17 residues pruned to eliminate duplicates Z: 14 30.212 2.250 0.760 0.831 1.000 0.923 CB 1.590 14 residues pruned to eliminate duplicates Z: 12 36.202 2.397 0.942 0.930 1.000 0.818 CB 1.640 12 residues pruned to eliminate duplicates Z: 24 50.176 2.477 0.629 0.917 1.000 0.957 CB 1.830 24 residues pruned to eliminate duplicates Z: 12 30.283 2.429 0.693 0.849 1.000 0.818 CB 1.645 12 residues pruned to eliminate duplicates Z: 16 30.643 2.174 0.618 0.932 1.000 0.800 CB 1.570 15 residues pruned to eliminate duplicates Z: 24 61.511 2.516 0.958 0.945 1.000 0.826 CB 1.802 23 residues pruned to eliminate duplicates Z: 23 42.892 2.244 0.846 0.935 0.955 0.773 CB 1.612 23 residues pruned to eliminate duplicates Z: 13 11.875 1.964 0.600 0.371 0.917 0.500 CB 1.365 13 residues pruned to eliminate duplicates Z: 23 43.355 2.217 0.790 0.910 1.000 0.955 CB 1.653 22 residues pruned to eliminate duplicates Z: 25 36.498 2.456 0.655 0.556 0.917 0.833 CB 1.895 25 residues pruned to eliminate duplicates Z: 9 6.956 2.001 0.012 0.568 0.750 0.500 CA 1.516 9 residues pruned to eliminate duplicates Z: 12 29.631 2.334 0.900 0.854 1.000 0.818 CB 1.488 12 residues pruned to eliminate duplicates Z: 7 3.233 1.675 0.120 0.481 0.833 0.667 CA 0.860 7 residues pruned to eliminate duplicates Z: 12 9.313 1.838 0.299 0.451 1.000 0.545 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 3.891 1.377 0.392 0.327 0.857 0.571 C 1.083 8 residues pruned to eliminate duplicates Z: 20 32.042 2.221 0.901 0.725 0.895 0.579 CB 1.588 20 residues pruned to eliminate duplicates Z: 24 31.930 2.090 0.515 0.908 1.000 0.870 CB 1.494 24 residues pruned to eliminate duplicates Z: 15 29.914 2.318 0.442 0.921 1.000 0.714 CB 1.684 15 residues pruned to eliminate duplicates Z: 7 8.735 2.003 0.522 0.494 0.833 0.667 CA 1.411 7 residues pruned to eliminate duplicates Z: 23 42.770 2.225 0.729 0.930 1.000 0.818 CA 1.659 23 residues pruned to eliminate duplicates Z: 16 25.112 2.153 0.402 0.893 1.000 0.867 CB 1.542 16 residues pruned to eliminate duplicates Z: 14 11.029 2.032 0.677 0.426 0.769 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 24 45.565 2.191 0.848 0.930 1.000 0.739 CB 1.641 24 residues pruned to eliminate duplicates Z: 16 21.777 2.304 0.475 0.630 0.867 0.667 CA 1.689 16 residues pruned to eliminate duplicates Z: 39 67.204 2.492 1.017 0.755 0.921 0.658 CB 1.876 39 residues pruned to eliminate duplicates Z: 24 62.818 2.491 1.074 0.938 0.957 0.957 CB 1.843 24 residues pruned to eliminate duplicates Z: 11 14.701 2.171 0.082 0.680 0.900 0.800 CA 1.863 11 residues pruned to eliminate duplicates Z: 53 56.206 2.491 0.711 0.501 0.942 0.596 CB 1.937 53 residues pruned to eliminate duplicates Z: 7 7.872 1.947 0.156 0.716 0.833 0.667 CA 1.408 7 residues pruned to eliminate duplicates Z: 11 24.366 2.201 0.699 0.857 1.000 0.600 CB 1.517 11 residues pruned to eliminate duplicates Z: 43 35.540 2.105 0.850 0.553 0.929 0.619 CB 1.441 66 residues pruned to eliminate duplicates Z: 20 33.311 2.294 0.728 0.735 0.947 0.842 CB 1.647 21 residues pruned to eliminate duplicates Z: 36 77.738 2.592 1.101 0.813 0.971 0.743 CB 1.892 36 residues pruned to eliminate duplicates Z: 23 36.402 2.213 0.536 0.936 1.000 0.864 CB 1.591 23 residues pruned to eliminate duplicates Z: 9 9.032 1.980 0.312 0.559 0.875 0.625 CB 1.326 Z: 18 21.322 2.049 0.640 0.642 0.941 0.647 CB 1.432 18 residues pruned to eliminate duplicates Z: 17 21.285 2.249 0.485 0.553 0.938 0.625 CB 1.615 9 residues pruned to eliminate duplicates Z: 23 34.033 2.173 0.547 0.912 0.955 0.909 CA 1.601 23 residues pruned to eliminate duplicates Z: 74 72.855 2.443 0.803 0.641 0.959 0.767 CB 1.771 75 residues pruned to eliminate duplicates Z: 74 70.851 2.442 0.770 0.626 0.932 0.616 CB 1.829 74 residues pruned to eliminate duplicates Z: 8 6.321 1.635 0.301 0.638 0.857 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 13 19.297 2.149 0.751 0.792 0.917 0.500 CB 1.250 13 residues pruned to eliminate duplicates Z: 10 9.433 1.778 0.435 0.866 0.667 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 23 35.784 2.133 0.804 0.867 0.909 0.818 CB 1.595 23 residues pruned to eliminate duplicates Z: 20 15.972 2.209 0.262 0.436 0.842 0.526 CB 1.666 17 residues pruned to eliminate duplicates Z: 23 67.163 2.590 1.156 0.928 1.000 0.773 CB 1.797 23 residues pruned to eliminate duplicates Z: 6 6.013 1.642 0.942 0.510 0.800 0.800 CA 1.044 6 residues pruned to eliminate duplicates Z: 24 56.402 2.500 0.726 0.941 1.000 0.913 CB 1.891 24 residues pruned to eliminate duplicates Z: 24 46.509 2.154 1.099 0.916 0.957 0.391 CB 1.583 24 residues pruned to eliminate duplicates Z: 24 12.529 1.873 0.555 0.295 0.913 0.565 CB 1.235 21 residues pruned to eliminate duplicates Z: 58 71.643 2.460 0.769 0.702 0.947 0.789 CB 1.916 58 residues pruned to eliminate duplicates Z: 24 66.011 2.480 1.125 0.945 1.000 0.870 CB 1.808 24 residues pruned to eliminate duplicates Z: 6 5.103 1.672 0.296 0.480 0.800 0.400 C 1.343 6 residues pruned to eliminate duplicates Z: 17 18.115 2.225 0.371 0.526 0.875 0.562 CB 1.653 17 residues pruned to eliminate duplicates Z: 15 22.790 1.988 0.803 0.894 0.929 0.857 CB 1.313 15 residues pruned to eliminate duplicates Z: 24 47.298 2.226 0.885 0.925 1.000 0.913 CB 1.650 24 residues pruned to eliminate duplicates Z: 25 54.219 2.444 0.766 0.916 1.000 0.875 CB 1.810 25 residues pruned to eliminate duplicates Z: 16 22.561 2.132 0.251 0.903 1.000 0.933 CB 1.556 16 residues pruned to eliminate duplicates Z: 20 17.890 2.097 0.586 0.531 0.947 0.737 CB 1.263 20 residues pruned to eliminate duplicates Z: 13 33.327 2.278 0.738 0.919 1.000 0.833 CB 1.713 13 residues pruned to eliminate duplicates Z: 24 40.730 2.173 0.659 0.932 1.000 0.957 CB 1.645 24 residues pruned to eliminate duplicates Z: 22 23.387 1.920 0.397 0.848 1.000 0.667 CB 1.412 22 residues pruned to eliminate duplicates Z: 24 49.614 2.203 1.077 0.895 1.000 0.783 CB 1.621 24 residues pruned to eliminate duplicates Z: 24 42.600 2.183 0.798 0.933 1.000 0.913 CB 1.579 24 residues pruned to eliminate duplicates Z: 16 18.821 2.268 0.635 0.449 0.867 0.667 CA 1.594 16 residues pruned to eliminate duplicates Z: 27 47.512 2.445 0.751 0.852 0.923 0.846 CB 1.744 27 residues pruned to eliminate duplicates Z: 6 8.835 2.019 0.197 0.785 1.000 0.400 CB 1.272 6 residues pruned to eliminate duplicates Z: 23 53.465 2.261 1.146 0.951 1.000 0.909 CB 1.619 23 residues pruned to eliminate duplicates Z: 21 32.208 2.131 0.833 0.766 0.950 0.600 CB 1.533 21 residues pruned to eliminate duplicates Z: 66 57.295 2.384 0.695 0.649 0.923 0.754 CB 1.659 66 residues pruned to eliminate duplicates Z: 6 10.026 1.852 0.957 0.445 1.000 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 22 25.712 2.307 0.676 0.496 0.857 0.667 CB 1.699 22 residues pruned to eliminate duplicates Z: 20 19.125 2.151 0.476 0.485 0.947 0.526 CA 1.481 17 residues pruned to eliminate duplicates Z: 13 13.940 2.022 0.582 0.414 1.000 0.667 CA 1.376 13 residues pruned to eliminate duplicates Z: 12 9.242 1.746 0.562 0.374 0.909 0.636 CA 1.286 10 residues pruned to eliminate duplicates Z: 20 15.029 2.034 0.653 0.396 0.789 0.421 CA 1.449 20 residues pruned to eliminate duplicates Z: 12 29.475 2.236 0.983 0.903 0.909 0.909 CB 1.572 12 residues pruned to eliminate duplicates Z: 54 85.128 2.541 0.927 0.762 0.981 0.755 CB 1.929 54 residues pruned to eliminate duplicates Z: 6 7.128 1.766 0.234 0.744 1.000 0.800 CB 1.175 6 residues pruned to eliminate duplicates Z: 16 22.745 2.139 0.409 0.840 0.933 0.733 CB 1.558 16 residues pruned to eliminate duplicates Z: 8 5.732 1.909 0.235 0.302 0.857 0.571 N 1.337 8 residues pruned to eliminate duplicates Z: 23 28.730 2.107 0.356 0.915 0.955 0.909 CA 1.588 23 residues pruned to eliminate duplicates Z: 35 64.331 2.486 0.983 0.780 0.971 0.765 CB 1.802 35 residues pruned to eliminate duplicates Z: 18 25.520 2.193 0.763 0.774 0.882 0.765 CB 1.425 18 residues pruned to eliminate duplicates Z: 58 71.307 2.459 0.833 0.718 0.947 0.772 CB 1.816 58 residues pruned to eliminate duplicates Z: 8 4.137 1.670 0.103 0.336 0.857 0.429 CB 1.185 8 residues pruned to eliminate duplicates Z: 16 25.787 2.109 0.398 0.885 1.000 0.800 CB 1.631 16 residues pruned to eliminate duplicates Z: 58 78.273 2.475 0.865 0.743 0.965 0.737 CB 1.874 59 residues pruned to eliminate duplicates Z: 17 16.176 1.894 1.046 0.406 0.812 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 11 34.994 2.444 0.873 0.811 1.000 0.900 CA 1.844 11 residues pruned to eliminate duplicates Z: 8 11.498 2.052 0.544 0.671 0.857 0.857 CA 1.367 12 residues pruned to eliminate duplicates Z: 6 5.874 1.631 0.962 0.644 0.800 0.800 N 0.897 Z: 102 96.253 2.534 0.881 0.670 0.921 0.653 CB 1.865 135 residues pruned to eliminate duplicates Z: 7 3.190 1.635 -0.200 0.510 0.833 0.500 N 1.183 Z: 20 21.825 2.144 0.727 0.522 0.895 0.789 CB 1.479 20 residues pruned to eliminate duplicates Z: 13 15.799 2.247 0.925 0.443 1.000 0.917 CB 1.119 13 residues pruned to eliminate duplicates Z: 11 4.712 1.553 0.441 0.406 0.800 0.700 CB 0.919 Z: 17 47.105 2.393 1.005 0.866 1.000 0.938 CB 1.796 17 residues pruned to eliminate duplicates Z: 54 65.641 2.524 0.736 0.665 0.962 0.736 CB 1.836 54 residues pruned to eliminate duplicates Z: 21 22.701 2.064 0.824 0.350 0.900 0.700 CA 1.762 21 residues pruned to eliminate duplicates Z: 29 42.620 2.577 0.556 0.568 0.964 0.643 CB 1.950 29 residues pruned to eliminate duplicates Z: 16 30.723 1.973 1.116 0.879 1.000 0.867 CB 1.378 Z: 38 69.359 2.523 1.116 0.751 0.946 0.730 CB 1.805 38 residues pruned to eliminate duplicates Z: 23 47.334 2.275 1.022 0.872 1.000 0.818 CB 1.599 39 residues pruned to eliminate duplicates Z: 8 15.338 1.890 0.806 0.657 1.000 0.857 CA 1.468 8 residues pruned to eliminate duplicates Z: 24 55.334 2.397 0.987 0.923 1.000 0.870 CB 1.702 24 residues pruned to eliminate duplicates Z: 45 60.352 2.390 0.835 0.723 0.955 0.773 CB 1.778 45 residues pruned to eliminate duplicates Z: 37 48.710 2.428 0.740 0.614 0.944 0.722 CB 1.827 37 residues pruned to eliminate duplicates Z: 14 24.040 2.176 0.289 0.928 1.000 0.923 CB 1.665 14 residues pruned to eliminate duplicates Z: 23 40.968 2.180 0.709 0.905 1.000 0.864 CA 1.668 23 residues pruned to eliminate duplicates Z: 49 60.107 2.448 0.642 0.723 0.958 0.833 CB 1.842 49 residues pruned to eliminate duplicates Z: 23 55.376 2.489 0.942 0.921 1.000 0.727 CB 1.719 23 residues pruned to eliminate duplicates Z: 14 25.081 2.162 0.947 0.768 0.923 0.615 CB 1.413 14 residues pruned to eliminate duplicates Z: 7 6.509 1.422 0.913 0.487 0.833 0.667 C 1.188 8 residues pruned to eliminate duplicates Z: 29 34.055 2.354 0.678 0.451 0.893 0.536 CB 1.918 29 residues pruned to eliminate duplicates Z: 6 6.157 1.576 0.542 0.767 1.000 1.000 CB 0.895 Z: 59 89.989 2.566 0.992 0.761 0.966 0.828 CB 1.898 59 residues pruned to eliminate duplicates Z: 9 3.986 1.846 0.054 0.333 0.875 0.375 CB 0.994 9 residues pruned to eliminate duplicates Z: 21 34.453 2.314 0.868 0.589 0.900 0.500 CB 1.819 21 residues pruned to eliminate duplicates Z: 15 22.244 1.983 0.833 0.899 1.000 0.857 CB 1.169 Z: 13 13.792 2.014 0.289 0.471 1.000 0.750 CA 1.579 13 residues pruned to eliminate duplicates Z: 19 10.314 1.739 0.634 0.295 0.833 0.500 CA 1.291 19 residues pruned to eliminate duplicates Z: 25 41.802 2.165 0.918 0.888 1.000 0.708 CB 1.480 40 residues pruned to eliminate duplicates Z: 24 44.598 2.168 0.875 0.925 1.000 0.957 CB 1.605 24 residues pruned to eliminate duplicates Z: 56 53.725 2.352 0.743 0.538 0.945 0.655 CB 1.801 56 residues pruned to eliminate duplicates Z: 16 23.860 2.152 0.271 0.924 1.000 0.933 CB 1.582 16 residues pruned to eliminate duplicates Z: 71 64.156 2.389 0.835 0.610 0.886 0.671 CB 1.779 71 residues pruned to eliminate duplicates Z: 18 27.090 2.384 0.654 0.520 0.882 0.647 CB 1.852 18 residues pruned to eliminate duplicates Z: 10 4.490 1.520 0.490 0.300 0.778 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 21 34.131 2.174 0.933 0.804 0.900 0.650 CB 1.548 21 residues pruned to eliminate duplicates Z: 17 19.721 2.189 0.607 0.556 0.875 0.562 CB 1.518 17 residues pruned to eliminate duplicates Z: 8 6.807 1.572 1.062 0.353 1.000 0.714 CB 0.930 7 residues pruned to eliminate duplicates Z: 14 9.726 1.826 0.569 0.346 0.769 0.615 CB 1.446 14 residues pruned to eliminate duplicates Z: 16 26.407 2.143 0.399 0.922 1.000 1.000 CB 1.600 16 residues pruned to eliminate duplicates Z: 18 37.690 2.055 1.145 0.886 1.000 0.882 CB 1.496 18 residues pruned to eliminate duplicates Z: 10 10.853 1.809 0.548 0.527 0.778 0.778 N 1.618 10 residues pruned to eliminate duplicates Z: 9 23.374 2.334 0.725 0.798 1.000 1.000 CA 1.582 9 residues pruned to eliminate duplicates Z: 11 18.311 1.780 0.861 0.862 0.900 0.600 CA 1.426 11 residues pruned to eliminate duplicates Z: 15 14.343 1.937 0.640 0.624 0.929 0.571 CB 1.156 14 residues pruned to eliminate duplicates Z: 13 15.799 1.936 0.622 0.520 0.917 0.667 CB 1.553 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 25.657 2.261 0.374 0.832 1.000 0.857 CA 1.657 15 residues pruned to eliminate duplicates Z: 15 22.881 2.071 0.412 0.907 1.000 0.929 CB 1.486 15 residues pruned to eliminate duplicates Z: 16 30.016 2.236 0.639 0.807 1.000 0.733 CB 1.619 16 residues pruned to eliminate duplicates Z: 41 31.266 2.096 0.733 0.548 0.850 0.675 CB 1.528 42 residues pruned to eliminate duplicates Z: 16 27.099 2.183 0.595 0.917 1.000 0.600 CB 1.418 16 residues pruned to eliminate duplicates Z: 22 27.343 2.156 0.702 0.690 0.905 0.714 CB 1.511 22 residues pruned to eliminate duplicates Z: 16 30.847 2.188 0.660 0.903 1.000 0.867 CB 1.562 16 residues pruned to eliminate duplicates Z: 21 33.937 2.206 0.873 0.718 0.950 0.700 CB 1.587 21 residues pruned to eliminate duplicates Z: 16 35.889 2.169 0.959 0.925 1.000 0.667 CB 1.530 16 residues pruned to eliminate duplicates Z: 41 37.430 2.153 0.891 0.558 0.925 0.575 CB 1.485 40 residues pruned to eliminate duplicates Z: 17 30.634 2.107 0.828 0.871 1.000 0.625 CB 1.450 17 residues pruned to eliminate duplicates Z: 40 34.778 2.169 0.728 0.557 0.923 0.513 CB 1.523 41 residues pruned to eliminate duplicates Z: 17 33.259 2.056 1.034 0.902 1.000 0.438 CB 1.418 17 residues pruned to eliminate duplicates Z: 37 37.558 2.192 0.915 0.592 0.917 0.528 CB 1.490 37 residues pruned to eliminate duplicates Z: 19 28.270 2.190 0.827 0.727 0.889 0.667 CB 1.527 19 residues pruned to eliminate duplicates Z: 41 32.515 2.107 0.776 0.510 0.900 0.575 CB 1.512 41 residues pruned to eliminate duplicates Z: 26 18.196 2.076 0.737 0.358 0.800 0.600 CB 1.470 26 residues pruned to eliminate duplicates Z: 36 31.514 2.066 0.852 0.549 0.857 0.600 CB 1.548 36 residues pruned to eliminate duplicates Z: 26 17.372 2.081 0.751 0.340 0.840 0.520 CB 1.351 26 residues pruned to eliminate duplicates Z: 40 33.445 2.186 0.714 0.526 0.897 0.590 CB 1.552 40 residues pruned to eliminate duplicates Z: 18 11.992 1.792 0.819 0.376 0.765 0.471 CB 1.331 18 residues pruned to eliminate duplicates Z: 36 36.965 2.238 0.848 0.592 0.886 0.600 CB 1.562 36 residues pruned to eliminate duplicates Z: 20 22.216 2.188 0.628 0.509 0.947 0.579 CB 1.496 20 residues pruned to eliminate duplicates Z: 20 22.324 2.148 0.621 0.460 1.000 0.579 CB 1.532 20 residues pruned to eliminate duplicates Z: 20 25.739 2.222 0.764 0.517 0.947 0.684 CA 1.564 20 residues pruned to eliminate duplicates Z: 6 10.660 1.903 1.143 0.422 0.800 0.600 N 1.584 6 residues pruned to eliminate duplicates Z: 21 23.245 2.128 0.629 0.540 0.950 0.650 CB 1.518 20 residues pruned to eliminate duplicates Z: 14 29.558 2.370 0.435 0.890 1.000 0.923 CB 1.735 14 residues pruned to eliminate duplicates Z: 21 29.889 2.246 0.751 0.671 0.900 0.800 CB 1.612 21 residues pruned to eliminate duplicates Z: 20 36.128 2.304 0.875 0.718 0.947 0.842 CB 1.663 20 residues pruned to eliminate duplicates Z: 75 46.166 2.252 0.669 0.554 0.865 0.595 CB 1.566 75 residues pruned to eliminate duplicates Z: 36 35.792 2.253 0.713 0.603 0.914 0.686 CB 1.554 37 residues pruned to eliminate duplicates Z: 14 30.724 2.378 0.567 0.908 0.923 0.538 CB 1.759 14 residues pruned to eliminate duplicates Z: 29 29.606 2.134 0.741 0.600 0.893 0.464 CB 1.534 29 residues pruned to eliminate duplicates Z: 16 29.662 2.182 0.849 0.904 0.867 0.733 CB 1.560 16 residues pruned to eliminate duplicates Z: 21 27.765 2.166 0.859 0.687 0.850 0.600 CB 1.529 21 residues pruned to eliminate duplicates Z: 21 33.218 2.230 0.864 0.691 0.950 0.850 CB 1.579 21 residues pruned to eliminate duplicates Z: 40 34.926 2.175 0.662 0.570 0.897 0.641 CB 1.611 41 residues pruned to eliminate duplicates Z: 15 30.295 2.280 0.640 0.893 1.000 0.786 CB 1.555 15 residues pruned to eliminate duplicates Z: 36 34.768 2.234 0.674 0.602 0.914 0.686 CB 1.560 36 residues pruned to eliminate duplicates Z: 41 30.644 2.170 0.599 0.555 0.850 0.575 CB 1.557 41 residues pruned to eliminate duplicates Z: 41 31.943 2.155 0.564 0.555 0.925 0.600 CB 1.537 41 residues pruned to eliminate duplicates Z: 36 37.838 2.235 0.779 0.625 0.886 0.686 CB 1.614 36 residues pruned to eliminate duplicates Z: 21 24.576 2.214 0.626 0.659 0.850 0.600 CB 1.550 21 residues pruned to eliminate duplicates Z: 34 38.469 2.307 0.815 0.627 0.879 0.697 CB 1.614 34 residues pruned to eliminate duplicates Z: 34 37.963 2.297 0.783 0.585 0.909 0.606 CB 1.636 34 residues pruned to eliminate duplicates Z: 6 5.757 2.042 0.694 0.357 0.800 0.600 CB 1.086 6 residues pruned to eliminate duplicates Z: 18 21.922 2.223 0.495 0.555 0.941 0.529 CB 1.612 18 residues pruned to eliminate duplicates Z: 21 24.159 2.226 0.736 0.457 0.900 0.600 CB 1.623 21 residues pruned to eliminate duplicates Z: 16 16.962 2.064 0.551 0.390 0.933 0.667 CB 1.647 13 residues pruned to eliminate duplicates Z: 6 3.165 1.531 0.039 0.294 1.000 0.800 CA 1.121 6 residues pruned to eliminate duplicates Z: 12 11.768 1.913 0.504 0.460 0.909 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 10 10.427 2.012 0.277 0.441 1.000 0.778 CA 1.438 10 residues pruned to eliminate duplicates Z: 24 51.203 2.504 0.674 0.924 1.000 0.826 CB 1.789 24 residues pruned to eliminate duplicates Z: 25 74.542 2.524 1.231 0.943 1.000 0.667 CB 1.873 25 residues pruned to eliminate duplicates Z: 41 70.169 2.609 0.756 0.778 0.975 0.800 CB 1.943 41 residues pruned to eliminate duplicates Z: 74 69.024 2.434 0.826 0.608 0.918 0.658 CB 1.788 81 residues pruned to eliminate duplicates Z: 58 82.847 2.568 0.955 0.702 0.947 0.667 CB 1.919 58 residues pruned to eliminate duplicates Z: 59 85.837 2.575 0.882 0.730 0.983 0.655 CB 1.923 59 residues pruned to eliminate duplicates Z: 59 82.419 2.568 0.930 0.729 0.931 0.672 CB 1.909 59 residues pruned to eliminate duplicates Z: 60 86.723 2.539 0.938 0.741 0.983 0.644 CB 1.881 60 residues pruned to eliminate duplicates Z: 75 63.086 2.384 0.815 0.582 0.905 0.662 CB 1.731 75 residues pruned to eliminate duplicates Z: 42 71.753 2.562 0.935 0.761 0.951 0.805 CB 1.885 42 residues pruned to eliminate duplicates Z: 55 77.901 2.573 0.874 0.752 0.926 0.759 CB 1.896 55 residues pruned to eliminate duplicates Z: 74 79.119 2.450 0.846 0.653 0.973 0.644 CB 1.825 74 residues pruned to eliminate duplicates Z: 63 70.855 2.488 0.874 0.667 0.903 0.774 CB 1.832 63 residues pruned to eliminate duplicates Z: 61 88.648 2.519 0.984 0.723 0.983 0.717 CB 1.905 61 residues pruned to eliminate duplicates Z: 60 82.621 2.543 0.851 0.727 0.966 0.695 CB 1.927 60 residues pruned to eliminate duplicates Z: 60 76.641 2.545 0.906 0.715 0.898 0.695 CB 1.884 60 residues pruned to eliminate duplicates Z: 61 88.382 2.517 0.981 0.746 0.983 0.750 CB 1.867 61 residues pruned to eliminate duplicates Z: 65 80.557 2.497 0.968 0.686 0.938 0.656 CB 1.844 65 residues pruned to eliminate duplicates Z: 63 80.297 2.527 0.949 0.692 0.919 0.710 CB 1.890 63 residues pruned to eliminate duplicates Z: 60 82.821 2.543 0.959 0.736 0.949 0.695 CB 1.844 60 residues pruned to eliminate duplicates Z: 60 84.319 2.548 0.877 0.726 0.983 0.729 CB 1.904 60 residues pruned to eliminate duplicates Z: 59 85.232 2.588 0.878 0.743 0.966 0.690 CB 1.919 59 residues pruned to eliminate duplicates Z: 57 81.396 2.578 0.870 0.754 0.946 0.732 CB 1.901 57 residues pruned to eliminate duplicates Z: 60 87.094 2.540 0.956 0.720 0.983 0.797 CB 1.902 60 residues pruned to eliminate duplicates Z: 74 77.745 2.444 0.929 0.642 0.945 0.712 CB 1.788 74 residues pruned to eliminate duplicates Z: 58 87.017 2.595 0.932 0.751 0.965 0.772 CB 1.904 58 residues pruned to eliminate duplicates Z: 60 82.028 2.541 0.917 0.726 0.966 0.644 CB 1.852 60 residues pruned to eliminate duplicates Z: 73 82.687 2.461 0.944 0.650 0.972 0.694 CB 1.821 73 residues pruned to eliminate duplicates Z: 59 85.298 2.575 0.837 0.744 0.983 0.793 CB 1.937 59 residues pruned to eliminate duplicates Z: 57 72.500 2.534 0.789 0.695 0.946 0.768 CB 1.890 57 residues pruned to eliminate duplicates Z: 59 66.748 2.436 0.851 0.687 0.914 0.517 CB 1.792 59 residues pruned to eliminate duplicates Z: 59 85.075 2.590 0.903 0.735 0.948 0.741 CB 1.935 59 residues pruned to eliminate duplicates Z: 74 83.889 2.462 0.924 0.656 0.973 0.712 CB 1.843 74 residues pruned to eliminate duplicates Z: 77 72.461 2.390 0.903 0.616 0.947 0.658 CB 1.728 77 residues pruned to eliminate duplicates Z: 60 81.296 2.536 0.938 0.704 0.932 0.695 CB 1.918 60 residues pruned to eliminate duplicates Z: 38 52.290 2.539 0.739 0.613 0.919 0.649 CB 1.903 38 residues pruned to eliminate duplicates Z: 74 78.871 2.437 0.936 0.642 0.959 0.753 CB 1.786 74 residues pruned to eliminate duplicates Z: 9 14.249 1.945 0.496 0.850 0.875 0.625 CA 1.466 9 residues pruned to eliminate duplicates Z: 61 79.833 2.545 0.954 0.689 0.933 0.717 CB 1.868 61 residues pruned to eliminate duplicates Z: 41 47.366 2.332 0.792 0.611 0.900 0.650 CB 1.793 41 residues pruned to eliminate duplicates Z: 60 83.407 2.528 0.937 0.714 0.966 0.678 CB 1.891 60 residues pruned to eliminate duplicates Z: 8 9.504 1.662 0.480 0.750 1.000 0.571 CA 1.168 8 residues pruned to eliminate duplicates Z: 23 44.611 2.491 0.838 0.627 0.955 0.682 CB 1.931 23 residues pruned to eliminate duplicates Z: 60 86.810 2.558 0.901 0.729 0.983 0.763 CB 1.923 60 residues pruned to eliminate duplicates Z: 60 83.267 2.546 0.925 0.726 0.966 0.763 CB 1.868 60 residues pruned to eliminate duplicates Z: 63 79.190 2.512 0.950 0.693 0.935 0.742 CB 1.840 63 residues pruned to eliminate duplicates Z: 58 88.867 2.600 0.949 0.738 0.965 0.754 CB 1.945 58 residues pruned to eliminate duplicates Z: 59 80.966 2.538 0.977 0.720 0.948 0.776 CB 1.831 59 residues pruned to eliminate duplicates Z: 37 55.950 2.534 0.735 0.631 0.972 0.722 CB 1.929 37 residues pruned to eliminate duplicates Z: 59 82.680 2.572 0.900 0.716 0.966 0.810 CB 1.892 59 residues pruned to eliminate duplicates Z: 59 85.640 2.592 0.898 0.739 0.966 0.741 CB 1.912 59 residues pruned to eliminate duplicates Z: 60 79.284 2.544 0.806 0.728 0.983 0.780 CB 1.861 60 residues pruned to eliminate duplicates Z: 117 96.546 2.513 0.816 0.636 0.922 0.603 CB 1.874 117 residues pruned to eliminate duplicates Z: 102 99.521 2.565 0.795 0.694 0.921 0.703 CB 1.956 102 residues pruned to eliminate duplicates Z: 82 92.477 2.519 0.871 0.704 0.938 0.642 CB 1.929 82 residues pruned to eliminate duplicates Z: 66 63.816 2.509 0.670 0.609 0.908 0.646 CB 1.876 66 residues pruned to eliminate duplicates Z: 58 77.751 2.480 0.881 0.706 0.965 0.684 CB 1.897 58 residues pruned to eliminate duplicates Z: 59 72.659 2.473 0.796 0.699 0.948 0.621 CB 1.889 59 residues pruned to eliminate duplicates Z: 58 79.684 2.490 0.872 0.714 0.982 0.667 CB 1.899 58 residues pruned to eliminate duplicates Z: 42 63.325 2.314 0.897 0.770 1.000 0.780 CB 1.774 42 residues pruned to eliminate duplicates Z: 58 74.805 2.475 0.894 0.696 0.947 0.561 CB 1.866 58 residues pruned to eliminate duplicates Z: 57 82.185 2.523 0.903 0.736 0.964 0.786 CB 1.919 57 residues pruned to eliminate duplicates Z: 62 75.746 2.466 0.987 0.663 0.902 0.721 CB 1.888 62 residues pruned to eliminate duplicates Z: 58 77.628 2.498 0.878 0.715 0.947 0.754 CB 1.904 58 residues pruned to eliminate duplicates Z: 64 67.704 2.418 0.807 0.674 0.937 0.667 CB 1.776 64 residues pruned to eliminate duplicates Z: 43 61.700 2.340 0.950 0.707 0.952 0.714 CA 1.815 43 residues pruned to eliminate duplicates Z: 41 67.593 2.433 0.965 0.760 0.950 0.800 CB 1.868 41 residues pruned to eliminate duplicates Z: 40 69.262 2.418 0.932 0.765 1.000 0.692 CB 1.876 40 residues pruned to eliminate duplicates Z: 59 82.548 2.476 0.948 0.729 0.966 0.724 CB 1.893 59 residues pruned to eliminate duplicates Z: 59 78.011 2.440 0.918 0.694 0.983 0.690 CB 1.865 59 residues pruned to eliminate duplicates Z: 53 57.340 2.519 0.718 0.523 0.923 0.731 CB 1.946 53 residues pruned to eliminate duplicates Z: 73 74.911 2.472 0.844 0.637 0.917 0.722 CB 1.858 73 residues pruned to eliminate duplicates Z: 59 73.948 2.463 0.861 0.709 0.931 0.724 CB 1.881 59 residues pruned to eliminate duplicates Z: 74 64.761 2.352 0.798 0.630 0.945 0.658 CB 1.679 74 residues pruned to eliminate duplicates Z: 54 74.501 2.489 0.825 0.767 0.943 0.736 CB 1.884 54 residues pruned to eliminate duplicates Z: 72 76.106 2.499 0.776 0.650 0.930 0.746 CB 1.904 72 residues pruned to eliminate duplicates Z: 38 48.386 2.294 0.840 0.705 0.919 0.568 CB 1.701 38 residues pruned to eliminate duplicates Z: 54 56.642 2.496 0.775 0.495 0.906 0.660 CB 1.950 54 residues pruned to eliminate duplicates Z: 54 58.018 2.466 0.834 0.534 0.887 0.736 CB 1.921 54 residues pruned to eliminate duplicates Z: 39 52.208 2.498 0.680 0.603 0.974 0.737 CB 1.878 39 residues pruned to eliminate duplicates Z: 60 74.035 2.460 0.887 0.723 0.932 0.712 CB 1.820 60 residues pruned to eliminate duplicates Z: 59 67.486 2.367 0.914 0.713 0.931 0.672 CB 1.733 59 residues pruned to eliminate duplicates Z: 58 72.820 2.483 0.861 0.687 0.912 0.702 CB 1.927 58 residues pruned to eliminate duplicates Z: 74 78.972 2.456 0.852 0.636 0.959 0.644 CB 1.864 74 residues pruned to eliminate duplicates Z: 60 73.763 2.435 0.859 0.724 0.932 0.695 CB 1.859 60 residues pruned to eliminate duplicates Z: 60 81.230 2.429 0.917 0.739 0.983 0.729 CB 1.865 60 residues pruned to eliminate duplicates Z: 37 58.875 2.544 0.725 0.642 0.972 0.750 CA 2.014 37 residues pruned to eliminate duplicates Z: 35 53.241 2.535 0.652 0.644 0.941 0.676 CB 2.026 35 residues pruned to eliminate duplicates Z: 59 75.803 2.464 0.855 0.723 0.931 0.776 CB 1.912 59 residues pruned to eliminate duplicates Z: 29 37.090 2.347 0.819 0.530 0.857 0.679 CB 1.860 29 residues pruned to eliminate duplicates Z: 73 68.133 2.422 0.775 0.603 0.931 0.708 CB 1.820 73 residues pruned to eliminate duplicates Z: 38 52.530 2.541 0.612 0.600 0.946 0.730 CB 2.027 38 residues pruned to eliminate duplicates Z: 74 77.202 2.414 0.914 0.672 0.932 0.781 CB 1.792 74 residues pruned to eliminate duplicates Z: 74 81.727 2.471 0.884 0.630 0.959 0.767 CB 1.896 74 residues pruned to eliminate duplicates Z: 53 57.319 2.494 0.775 0.526 0.904 0.654 CB 1.937 53 residues pruned to eliminate duplicates Z: 25 28.359 2.368 0.763 0.321 0.958 0.458 CB 1.762 25 residues pruned to eliminate duplicates Z: 38 56.755 2.533 0.706 0.611 0.973 0.811 CB 1.997 38 residues pruned to eliminate duplicates Z: 24 20.244 2.321 0.780 0.312 0.783 0.609 CB 1.608 24 residues pruned to eliminate duplicates Z: 19 19.510 2.321 0.493 0.308 0.889 0.722 CB 1.847 19 residues pruned to eliminate duplicates Z: 22 14.200 2.149 0.398 0.276 0.857 0.524 CB 1.550 22 residues pruned to eliminate duplicates Z: 73 77.839 2.485 0.860 0.631 0.931 0.792 CB 1.885 73 residues pruned to eliminate duplicates Z: 73 75.662 2.478 0.897 0.627 0.917 0.681 CB 1.836 73 residues pruned to eliminate duplicates Z: 73 76.493 2.467 0.880 0.632 0.931 0.694 CB 1.845 73 residues pruned to eliminate duplicates Z: 78 68.770 2.412 0.746 0.617 0.935 0.675 CB 1.781 78 residues pruned to eliminate duplicates Z: 72 64.042 2.378 0.795 0.577 0.930 0.704 CB 1.779 72 residues pruned to eliminate duplicates Z: 22 23.804 2.297 0.644 0.372 0.905 0.571 CB 1.743 22 residues pruned to eliminate duplicates Z: 20 23.137 2.270 0.776 0.418 0.947 0.526 CB 1.514 20 residues pruned to eliminate duplicates Z: 20 20.619 2.264 0.590 0.377 0.947 0.526 CB 1.581 20 residues pruned to eliminate duplicates Z: 22 18.775 2.097 0.637 0.421 0.857 0.619 CB 1.513 22 residues pruned to eliminate duplicates Z: 20 23.484 2.246 0.665 0.376 0.947 0.737 CB 1.735 20 residues pruned to eliminate duplicates Z: 10 16.670 2.303 0.753 0.362 0.889 0.778 CB 1.797 10 residues pruned to eliminate duplicates Z: 8 8.419 1.918 0.569 0.421 0.857 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 20 21.599 2.296 0.788 0.351 0.842 0.737 CB 1.685 20 residues pruned to eliminate duplicates Z: 21 19.085 2.169 0.740 0.320 0.900 0.600 CB 1.532 21 residues pruned to eliminate duplicates Z: 53 57.825 2.517 0.784 0.513 0.923 0.712 CB 1.910 53 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 41 B: 40 C: 117 CC for partial structure against native data = 32.92 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.499, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.709, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.716, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.724, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.732, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.734, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1634 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 54.813 2.477 0.811 0.906 1.000 0.792 CB 1.774 B: 13 27.237 2.359 0.555 0.838 1.000 0.917 CB 1.602 C: 23 61.415 2.578 0.955 0.913 1.000 0.818 CB 1.839 25 residues pruned to eliminate duplicates D: 24 62.078 2.514 0.930 0.925 1.000 0.783 CB 1.872 23 residues pruned to eliminate duplicates E: 23 64.825 2.583 0.962 0.943 1.000 0.955 CB 1.889 23 residues pruned to eliminate duplicates F: 12 37.519 2.344 0.879 0.916 1.000 0.909 CB 1.814 G: 24 55.517 2.548 0.762 0.899 1.000 0.870 CB 1.843 24 residues pruned to eliminate duplicates H: 12 30.313 2.440 0.559 0.917 1.000 0.818 CB 1.695 12 residues pruned to eliminate duplicates I: 12 33.591 2.520 0.836 0.833 1.000 0.727 CB 1.642 13 residues pruned to eliminate duplicates J: 13 30.946 2.292 0.703 0.864 1.000 0.667 CB 1.677 13 residues pruned to eliminate duplicates K: 11 40.743 2.561 0.850 0.916 1.000 0.900 CB 1.921 11 residues pruned to eliminate duplicates L: 24 56.555 2.468 0.801 0.948 1.000 0.913 CB 1.832 24 residues pruned to eliminate duplicates M: 24 56.863 2.476 0.876 0.948 1.000 0.913 CB 1.762 24 residues pruned to eliminate duplicates N: 20 23.065 2.217 0.739 0.566 0.895 0.632 CB 1.439 O: 10 12.793 2.034 0.773 0.488 0.778 0.556 CB 1.539 P: 21 18.927 2.175 0.634 0.475 0.850 0.550 CB 1.437 21 residues pruned to eliminate duplicates Q: 23 51.717 2.547 0.715 0.928 0.955 0.864 CB 1.852 23 residues pruned to eliminate duplicates R: 13 19.310 2.353 0.330 0.820 0.917 0.833 CB 1.472 13 residues pruned to eliminate duplicates S: 56 83.965 2.593 0.917 0.746 0.964 0.782 CB 1.897 36 residues pruned to eliminate duplicates T: 21 15.194 1.983 0.476 0.485 0.850 0.600 CA 1.386 21 residues pruned to eliminate duplicates U: 64 74.621 2.459 0.855 0.683 0.952 0.746 CB 1.830 63 residues pruned to eliminate duplicates V: 24 41.529 2.150 0.765 0.924 1.000 0.826 CB 1.604 W: 17 23.457 2.034 0.414 0.873 1.000 0.812 CB 1.485 X: 15 31.285 2.292 0.589 0.924 1.000 0.857 CB 1.612 Y: 23 61.054 2.545 0.912 0.940 1.000 1.000 CB 1.858 23 residues pruned to eliminate duplicates Z: 24 42.620 2.186 0.899 0.879 0.957 0.826 CB 1.623 24 residues pruned to eliminate duplicates Z: 23 63.283 2.485 1.236 0.905 0.955 0.773 CB 1.810 23 residues pruned to eliminate duplicates Z: 24 42.471 2.151 0.869 0.905 1.000 0.913 CB 1.568 24 residues pruned to eliminate duplicates Z: 13 22.034 2.325 0.489 0.873 0.917 0.917 CB 1.460 13 residues pruned to eliminate duplicates Z: 23 45.823 2.508 0.532 0.944 1.000 0.955 CB 1.760 23 residues pruned to eliminate duplicates Z: 23 64.087 2.582 0.926 0.944 1.000 0.955 CB 1.902 23 residues pruned to eliminate duplicates Z: 24 60.538 2.517 0.999 0.924 0.957 0.826 CB 1.842 24 residues pruned to eliminate duplicates Z: 14 18.939 2.050 0.773 0.529 1.000 0.846 CB 1.404 13 residues pruned to eliminate duplicates Z: 60 72.142 2.429 0.826 0.728 0.966 0.695 CB 1.785 36 residues pruned to eliminate duplicates Z: 24 46.061 2.426 0.694 0.887 1.000 0.826 CB 1.684 24 residues pruned to eliminate duplicates Z: 24 59.930 2.573 0.821 0.920 1.000 0.913 CB 1.878 24 residues pruned to eliminate duplicates Z: 9 11.895 1.988 0.977 0.645 0.625 0.500 CA 1.496 9 residues pruned to eliminate duplicates Z: 13 22.933 2.294 0.687 0.894 0.917 0.833 CB 1.339 13 residues pruned to eliminate duplicates Z: 23 56.958 2.538 0.791 0.937 1.000 0.955 CB 1.859 23 residues pruned to eliminate duplicates Z: 13 31.052 2.270 0.772 0.902 1.000 0.750 CB 1.590 13 residues pruned to eliminate duplicates Z: 39 37.483 2.447 0.521 0.549 0.868 0.605 CB 1.793 39 residues pruned to eliminate duplicates Z: 8 19.793 1.987 0.977 0.730 1.000 1.000 CA 1.548 9 residues pruned to eliminate duplicates Z: 9 8.567 1.850 0.394 0.751 0.750 0.500 CB 1.251 9 residues pruned to eliminate duplicates Z: 17 26.279 2.088 0.605 0.897 1.000 1.000 CB 1.404 17 residues pruned to eliminate duplicates Z: 8 16.818 2.029 0.381 0.829 1.000 1.000 CA 1.707 8 residues pruned to eliminate duplicates Z: 13 29.079 2.318 0.548 0.889 1.000 1.000 CB 1.684 13 residues pruned to eliminate duplicates Z: 24 48.162 2.552 0.494 0.919 1.000 0.870 CB 1.856 24 residues pruned to eliminate duplicates Z: 74 63.520 2.344 0.802 0.613 0.932 0.562 CB 1.699 60 residues pruned to eliminate duplicates Z: 9 11.412 1.755 0.290 0.843 1.000 0.875 N 1.327 9 residues pruned to eliminate duplicates Z: 24 44.535 2.214 1.038 0.900 0.957 0.826 CB 1.537 24 residues pruned to eliminate duplicates Z: 15 24.968 2.281 0.228 0.899 1.000 0.857 CB 1.704 15 residues pruned to eliminate duplicates Z: 8 17.870 1.984 0.541 0.872 1.000 0.857 CB 1.610 8 residues pruned to eliminate duplicates Z: 12 31.901 2.367 0.642 0.865 1.000 0.909 CB 1.813 12 residues pruned to eliminate duplicates Z: 24 45.259 2.216 1.033 0.927 0.957 0.696 CB 1.535 24 residues pruned to eliminate duplicates Z: 60 72.222 2.381 0.892 0.710 0.932 0.712 CB 1.850 60 residues pruned to eliminate duplicates Z: 23 54.674 2.547 0.730 0.913 1.000 0.909 CB 1.872 23 residues pruned to eliminate duplicates Z: 23 57.245 2.506 1.029 0.918 0.955 0.636 CB 1.774 23 residues pruned to eliminate duplicates Z: 14 40.512 2.424 0.800 0.926 1.000 0.692 CB 1.805 15 residues pruned to eliminate duplicates Z: 24 40.697 2.155 0.940 0.927 0.957 0.826 CB 1.487 24 residues pruned to eliminate duplicates Z: 14 34.225 2.248 0.822 0.946 1.000 0.538 CB 1.603 17 residues pruned to eliminate duplicates Z: 60 73.461 2.521 0.786 0.724 0.949 0.678 CB 1.828 60 residues pruned to eliminate duplicates Z: 17 25.636 2.188 0.466 0.894 1.000 0.812 CB 1.432 17 residues pruned to eliminate duplicates Z: 22 19.360 2.107 0.559 0.449 0.905 0.619 CB 1.498 16 residues pruned to eliminate duplicates Z: 10 17.007 1.920 0.493 0.769 1.000 0.889 CA 1.558 10 residues pruned to eliminate duplicates Z: 17 28.483 2.081 0.621 0.890 1.000 0.750 CB 1.518 17 residues pruned to eliminate duplicates Z: 16 30.863 2.141 0.593 0.906 1.000 0.733 CA 1.661 16 residues pruned to eliminate duplicates Z: 23 52.476 2.651 0.584 0.923 1.000 0.909 CB 1.872 23 residues pruned to eliminate duplicates Z: 12 26.862 2.377 0.832 0.794 1.000 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 12 27.050 2.468 0.465 0.867 1.000 0.909 CB 1.650 12 residues pruned to eliminate duplicates Z: 15 27.576 2.179 0.591 0.907 0.929 0.714 CB 1.626 15 residues pruned to eliminate duplicates Z: 17 26.801 2.157 0.494 0.881 0.938 0.688 CB 1.607 17 residues pruned to eliminate duplicates Z: 15 28.867 2.153 0.672 0.820 0.929 0.786 CB 1.748 14 residues pruned to eliminate duplicates Z: 39 46.073 2.396 0.661 0.602 0.947 0.632 CB 1.798 36 residues pruned to eliminate duplicates Z: 8 11.508 2.218 0.301 0.643 1.000 0.429 CA 1.318 8 residues pruned to eliminate duplicates Z: 78 62.452 2.310 0.744 0.626 0.935 0.675 CB 1.678 76 residues pruned to eliminate duplicates Z: 11 35.237 2.529 0.781 0.885 1.000 0.900 CB 1.786 11 residues pruned to eliminate duplicates Z: 11 19.203 1.826 0.632 0.867 0.900 0.300 CB 1.655 11 residues pruned to eliminate duplicates Z: 23 38.268 2.182 0.761 0.929 0.955 0.773 CB 1.557 23 residues pruned to eliminate duplicates Z: 16 30.852 2.190 0.603 0.886 1.000 0.800 CA 1.637 16 residues pruned to eliminate duplicates Z: 68 63.056 2.472 0.716 0.585 0.896 0.672 CB 1.870 68 residues pruned to eliminate duplicates Z: 12 31.081 2.451 0.833 0.856 1.000 0.909 CB 1.537 12 residues pruned to eliminate duplicates Z: 12 24.820 2.303 0.645 0.895 0.909 0.818 CB 1.558 12 residues pruned to eliminate duplicates Z: 13 20.716 2.369 0.336 0.823 0.917 0.833 CB 1.558 13 residues pruned to eliminate duplicates Z: 12 28.993 2.395 0.435 0.913 1.000 1.000 CB 1.799 12 residues pruned to eliminate duplicates Z: 23 55.600 2.560 0.774 0.932 1.000 0.818 CB 1.823 23 residues pruned to eliminate duplicates Z: 8 22.687 2.124 0.694 0.842 1.000 0.571 CA 1.775 8 residues pruned to eliminate duplicates Z: 18 27.535 2.060 0.731 0.876 1.000 0.765 CB 1.360 18 residues pruned to eliminate duplicates Z: 13 23.516 2.284 0.355 0.846 1.000 0.917 CB 1.630 13 residues pruned to eliminate duplicates Z: 9 13.845 2.001 0.051 0.855 1.000 1.000 CA 1.718 9 residues pruned to eliminate duplicates Z: 15 27.318 2.282 0.451 0.862 0.929 0.929 CB 1.744 15 residues pruned to eliminate duplicates Z: 58 66.929 2.463 0.712 0.698 0.965 0.754 CB 1.818 58 residues pruned to eliminate duplicates Z: 59 75.512 2.531 0.833 0.698 0.948 0.690 CB 1.881 59 residues pruned to eliminate duplicates Z: 13 24.071 2.262 0.314 0.870 1.000 0.917 CB 1.707 13 residues pruned to eliminate duplicates Z: 25 49.786 2.112 1.170 0.949 1.000 0.750 CB 1.530 25 residues pruned to eliminate duplicates Z: 20 32.796 2.244 0.897 0.750 0.895 0.579 CB 1.581 20 residues pruned to eliminate duplicates Z: 8 11.907 2.076 0.403 0.400 1.000 0.571 CB 1.717 8 residues pruned to eliminate duplicates Z: 49 45.371 2.427 0.663 0.522 0.938 0.792 CB 1.693 49 residues pruned to eliminate duplicates Z: 59 72.306 2.416 0.848 0.725 0.966 0.707 CB 1.798 59 residues pruned to eliminate duplicates Z: 23 59.184 2.584 0.829 0.941 1.000 1.000 CB 1.853 23 residues pruned to eliminate duplicates Z: 18 21.473 2.217 0.571 0.541 0.941 0.529 CB 1.526 18 residues pruned to eliminate duplicates Z: 38 50.490 2.470 0.727 0.618 0.946 0.568 CB 1.840 38 residues pruned to eliminate duplicates Z: 21 20.626 2.146 0.410 0.517 0.900 0.550 CB 1.666 15 residues pruned to eliminate duplicates Z: 17 20.322 2.331 0.628 0.425 0.812 0.625 CB 1.781 17 residues pruned to eliminate duplicates Z: 9 17.004 1.955 0.755 0.695 1.000 0.625 CB 1.466 9 residues pruned to eliminate duplicates Z: 6 9.986 1.979 0.363 0.729 1.000 0.600 CA 1.348 6 residues pruned to eliminate duplicates Z: 20 21.817 2.172 0.720 0.487 0.895 0.474 CB 1.517 20 residues pruned to eliminate duplicates Z: 55 68.203 2.466 0.834 0.669 0.963 0.722 CB 1.823 55 residues pruned to eliminate duplicates Z: 6 9.894 1.846 0.485 0.781 1.000 1.000 CB 1.261 6 residues pruned to eliminate duplicates Z: 20 27.726 2.092 0.552 0.877 1.000 0.789 CB 1.422 14 residues pruned to eliminate duplicates Z: 16 28.413 2.180 0.431 0.898 1.000 0.667 CB 1.682 16 residues pruned to eliminate duplicates Z: 13 27.431 2.235 0.811 0.889 0.917 0.583 CB 1.537 13 residues pruned to eliminate duplicates Z: 63 73.679 2.443 0.959 0.687 0.935 0.661 CB 1.760 63 residues pruned to eliminate duplicates Z: 12 27.883 2.474 0.518 0.821 1.000 0.818 CB 1.695 12 residues pruned to eliminate duplicates Z: 59 70.204 2.549 0.699 0.729 0.966 0.724 CB 1.794 59 residues pruned to eliminate duplicates Z: 15 35.112 2.253 0.596 0.941 1.000 0.857 CA 1.810 15 residues pruned to eliminate duplicates Z: 54 42.928 2.247 0.766 0.521 0.906 0.604 CB 1.608 39 residues pruned to eliminate duplicates Z: 23 64.102 2.605 0.912 0.950 1.000 0.909 CB 1.892 23 residues pruned to eliminate duplicates Z: 17 28.681 2.165 0.560 0.873 1.000 0.875 CB 1.546 17 residues pruned to eliminate duplicates Z: 25 53.664 2.476 0.777 0.912 0.958 0.833 CB 1.840 25 residues pruned to eliminate duplicates Z: 34 55.059 2.375 0.859 0.817 0.939 0.818 CB 1.755 34 residues pruned to eliminate duplicates Z: 57 55.169 2.405 0.854 0.589 0.875 0.696 CB 1.735 57 residues pruned to eliminate duplicates Z: 15 24.625 2.246 0.256 0.911 1.000 1.000 CB 1.654 15 residues pruned to eliminate duplicates Z: 56 52.386 2.402 0.696 0.557 0.909 0.709 CB 1.805 56 residues pruned to eliminate duplicates Z: 35 81.105 2.649 1.073 0.825 1.000 0.882 CB 1.911 35 residues pruned to eliminate duplicates Z: 33 57.902 2.347 0.943 0.814 1.000 0.844 CB 1.709 33 residues pruned to eliminate duplicates Z: 15 38.957 2.340 0.835 0.899 1.000 0.857 CB 1.733 15 residues pruned to eliminate duplicates Z: 17 25.557 2.049 0.617 0.897 1.000 0.812 CB 1.381 17 residues pruned to eliminate duplicates Z: 24 69.662 2.519 1.198 0.949 1.000 0.870 CB 1.811 24 residues pruned to eliminate duplicates Z: 12 38.311 2.388 0.888 0.929 1.000 1.000 CB 1.792 12 residues pruned to eliminate duplicates Z: 10 6.617 1.630 0.236 0.343 1.000 0.556 CA 1.300 9 residues pruned to eliminate duplicates Z: 27 17.908 2.043 0.634 0.388 0.885 0.462 CB 1.340 27 residues pruned to eliminate duplicates Z: 20 17.338 2.180 0.547 0.467 0.789 0.632 CB 1.544 20 residues pruned to eliminate duplicates Z: 24 40.323 2.157 0.680 0.942 1.000 0.913 CB 1.609 24 residues pruned to eliminate duplicates Z: 12 27.702 2.490 0.503 0.819 1.000 0.909 CB 1.692 12 residues pruned to eliminate duplicates Z: 20 18.224 2.184 0.314 0.441 0.947 0.579 CB 1.635 20 residues pruned to eliminate duplicates Z: 23 46.274 2.202 0.976 0.952 1.000 0.909 CB 1.562 23 residues pruned to eliminate duplicates Z: 18 11.480 1.806 0.870 0.375 0.941 0.765 CB 1.001 18 residues pruned to eliminate duplicates Z: 58 69.733 2.442 0.723 0.754 0.965 0.789 CB 1.814 58 residues pruned to eliminate duplicates Z: 59 73.532 2.515 0.854 0.703 0.931 0.741 CB 1.850 59 residues pruned to eliminate duplicates Z: 20 19.538 2.148 0.680 0.574 0.895 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 10 12.425 2.007 0.522 0.852 0.667 0.333 CB 1.505 10 residues pruned to eliminate duplicates Z: 18 22.701 2.243 0.677 0.483 0.882 0.765 CB 1.687 18 residues pruned to eliminate duplicates Z: 12 29.863 2.378 0.826 0.877 0.909 0.727 CB 1.656 12 residues pruned to eliminate duplicates Z: 97 71.773 2.337 0.758 0.620 0.938 0.615 CB 1.698 97 residues pruned to eliminate duplicates Z: 13 35.815 2.310 0.870 0.927 1.000 0.750 CB 1.677 13 residues pruned to eliminate duplicates Z: 60 70.201 2.406 0.799 0.732 0.932 0.712 CB 1.838 60 residues pruned to eliminate duplicates Z: 17 26.641 2.146 0.519 0.913 1.000 0.875 CB 1.446 17 residues pruned to eliminate duplicates Z: 23 42.026 2.219 0.766 0.937 1.000 0.909 CB 1.591 23 residues pruned to eliminate duplicates Z: 13 22.823 2.321 0.396 0.810 1.000 0.917 CB 1.552 13 residues pruned to eliminate duplicates Z: 24 45.507 2.208 0.946 0.912 1.000 0.826 CB 1.564 24 residues pruned to eliminate duplicates Z: 21 34.233 2.219 0.836 0.727 0.950 0.700 CB 1.611 20 residues pruned to eliminate duplicates Z: 23 43.390 2.174 0.973 0.916 0.955 0.818 CB 1.596 23 residues pruned to eliminate duplicates Z: 22 24.838 2.137 0.669 0.639 0.810 0.762 CB 1.648 22 residues pruned to eliminate duplicates Z: 24 58.792 2.477 0.853 0.921 1.000 0.783 CB 1.881 25 residues pruned to eliminate duplicates Z: 12 8.552 2.046 0.463 0.357 0.818 0.364 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 23.318 2.478 0.312 0.840 1.000 0.909 CB 1.614 12 residues pruned to eliminate duplicates Z: 16 20.325 2.176 0.518 0.578 0.867 0.600 CB 1.701 16 residues pruned to eliminate duplicates Z: 22 40.750 2.253 0.729 0.935 1.000 1.000 CB 1.590 22 residues pruned to eliminate duplicates Z: 14 37.812 2.450 0.799 0.906 0.923 0.923 CB 1.833 15 residues pruned to eliminate duplicates Z: 62 67.746 2.379 0.796 0.713 0.967 0.738 CB 1.730 62 residues pruned to eliminate duplicates Z: 12 18.484 2.111 0.558 0.749 0.909 0.636 CA 1.493 12 residues pruned to eliminate duplicates Z: 16 30.113 2.165 0.604 0.901 1.000 0.867 CB 1.598 16 residues pruned to eliminate duplicates Z: 34 56.954 2.385 0.850 0.809 0.970 0.758 CB 1.771 34 residues pruned to eliminate duplicates Z: 9 13.549 1.874 0.396 0.719 1.000 0.750 CA 1.502 9 residues pruned to eliminate duplicates Z: 16 11.687 1.948 0.917 0.319 0.867 0.667 CB 1.138 18 residues pruned to eliminate duplicates Z: 58 51.338 2.330 0.643 0.630 0.912 0.614 CB 1.722 58 residues pruned to eliminate duplicates Z: 7 4.998 1.793 0.583 0.504 0.833 0.667 CB 0.859 7 residues pruned to eliminate duplicates Z: 14 13.223 1.953 0.560 0.478 0.846 0.538 CA 1.455 14 residues pruned to eliminate duplicates Z: 23 35.252 2.161 0.670 0.932 1.000 0.864 CB 1.454 23 residues pruned to eliminate duplicates Z: 41 41.131 2.363 0.540 0.539 0.925 0.550 CB 1.859 41 residues pruned to eliminate duplicates Z: 23 49.671 2.228 1.117 0.934 1.000 0.864 CB 1.566 23 residues pruned to eliminate duplicates Z: 19 27.791 2.025 0.923 0.906 0.889 0.833 CB 1.346 19 residues pruned to eliminate duplicates Z: 15 14.323 1.881 0.927 0.446 0.857 0.786 CB 1.302 15 residues pruned to eliminate duplicates Z: 38 50.880 2.478 0.713 0.602 0.946 0.676 CB 1.891 38 residues pruned to eliminate duplicates Z: 6 6.580 1.827 0.261 0.410 1.000 0.200 CA 1.403 6 residues pruned to eliminate duplicates Z: 23 36.065 2.158 0.618 0.908 1.000 0.818 CA 1.565 23 residues pruned to eliminate duplicates Z: 17 17.478 2.232 0.289 0.526 0.938 0.688 CB 1.579 17 residues pruned to eliminate duplicates Z: 24 46.643 2.128 1.194 0.935 0.957 0.696 CB 1.517 24 residues pruned to eliminate duplicates Z: 8 3.956 1.675 0.438 0.245 0.714 0.429 N 1.166 Z: 24 44.867 2.122 0.983 0.937 1.000 0.739 CB 1.547 24 residues pruned to eliminate duplicates Z: 23 34.929 2.143 0.683 0.893 0.955 0.773 CB 1.552 23 residues pruned to eliminate duplicates Z: 25 43.117 2.473 0.504 0.911 1.000 0.833 CB 1.677 25 residues pruned to eliminate duplicates Z: 23 39.271 2.194 0.740 0.922 0.955 0.818 CB 1.616 23 residues pruned to eliminate duplicates Z: 16 29.471 2.183 0.509 0.899 1.000 0.800 CB 1.651 16 residues pruned to eliminate duplicates Z: 37 35.009 2.215 0.798 0.479 0.917 0.639 CB 1.633 37 residues pruned to eliminate duplicates Z: 15 24.624 2.110 0.779 0.840 0.857 0.714 CB 1.526 15 residues pruned to eliminate duplicates Z: 18 18.207 2.115 0.501 0.522 0.882 0.647 CB 1.543 18 residues pruned to eliminate duplicates Z: 12 7.704 1.863 0.281 0.322 0.909 0.455 CA 1.303 12 residues pruned to eliminate duplicates Z: 22 14.929 2.066 0.295 0.418 0.857 0.524 CB 1.546 22 residues pruned to eliminate duplicates Z: 73 74.781 2.451 0.872 0.650 0.958 0.694 CB 1.742 73 residues pruned to eliminate duplicates Z: 22 21.039 2.098 0.651 0.448 0.905 0.714 CB 1.545 22 residues pruned to eliminate duplicates Z: 21 22.981 2.197 0.586 0.519 0.950 0.550 CB 1.524 21 residues pruned to eliminate duplicates Z: 51 51.021 2.444 0.681 0.555 0.940 0.740 CB 1.770 51 residues pruned to eliminate duplicates Z: 13 12.727 2.079 0.320 0.451 0.917 0.833 CA 1.535 13 residues pruned to eliminate duplicates Z: 53 68.308 2.500 0.888 0.709 0.942 0.750 CB 1.761 53 residues pruned to eliminate duplicates Z: 22 26.436 2.028 0.668 0.736 0.905 0.571 CB 1.525 22 residues pruned to eliminate duplicates Z: 51 70.365 2.511 0.799 0.709 0.960 0.780 CB 1.899 51 residues pruned to eliminate duplicates Z: 41 62.872 2.520 0.780 0.752 0.975 0.825 CB 1.815 41 residues pruned to eliminate duplicates Z: 17 11.289 1.833 0.231 0.393 1.000 0.750 CA 1.400 17 residues pruned to eliminate duplicates Z: 20 28.920 2.253 0.625 0.709 0.947 0.684 CB 1.582 20 residues pruned to eliminate duplicates Z: 8 11.630 2.091 0.713 0.595 0.857 0.714 CA 1.307 8 residues pruned to eliminate duplicates Z: 52 52.365 2.500 0.622 0.512 0.922 0.627 CB 1.938 52 residues pruned to eliminate duplicates Z: 10 12.144 1.986 0.396 0.483 1.000 0.667 CB 1.485 10 residues pruned to eliminate duplicates Z: 23 36.852 2.169 0.543 0.946 1.000 1.000 CB 1.624 23 residues pruned to eliminate duplicates Z: 13 15.624 1.810 0.471 0.884 1.000 0.750 CB 1.225 13 residues pruned to eliminate duplicates Z: 17 22.850 2.076 0.429 0.892 1.000 0.875 CB 1.384 17 residues pruned to eliminate duplicates Z: 12 30.685 2.381 0.883 0.915 1.000 1.000 CB 1.458 12 residues pruned to eliminate duplicates Z: 23 31.742 2.172 0.501 0.931 0.955 0.818 CB 1.520 23 residues pruned to eliminate duplicates Z: 7 4.898 1.539 0.460 0.348 0.833 0.500 N 1.260 Z: 23 33.942 2.062 0.594 0.932 1.000 0.909 CA 1.538 23 residues pruned to eliminate duplicates Z: 6 10.603 1.759 0.391 0.843 1.000 0.800 CB 1.442 6 residues pruned to eliminate duplicates Z: 70 68.356 2.415 0.850 0.655 0.913 0.710 CB 1.746 70 residues pruned to eliminate duplicates Z: 23 57.247 2.511 0.893 0.907 1.000 0.818 CB 1.825 23 residues pruned to eliminate duplicates Z: 16 20.807 2.233 0.471 0.568 0.867 0.667 CA 1.768 16 residues pruned to eliminate duplicates Z: 34 54.239 2.519 1.016 0.781 0.848 0.667 CB 1.710 34 residues pruned to eliminate duplicates Z: 12 7.338 1.826 0.593 0.266 0.818 0.545 N 1.214 12 residues pruned to eliminate duplicates 7 1.693 1.370 0.280 0.407 1.000 0.500 CB 0.434 ? Z: 18 21.804 2.206 0.786 0.461 0.824 0.529 CB 1.696 18 residues pruned to eliminate duplicates Z: 17 15.810 2.116 0.460 0.536 0.938 0.625 CB 1.318 17 residues pruned to eliminate duplicates Z: 18 12.501 1.751 0.923 0.352 0.824 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 18 31.083 2.540 0.466 0.783 0.941 0.765 CB 1.676 18 residues pruned to eliminate duplicates Z: 24 50.705 2.489 0.619 0.912 1.000 0.870 CB 1.859 24 residues pruned to eliminate duplicates Z: 19 19.774 2.178 0.478 0.544 0.889 0.556 CB 1.560 19 residues pruned to eliminate duplicates Z: 16 25.086 2.127 0.458 0.890 0.933 0.867 CB 1.610 16 residues pruned to eliminate duplicates Z: 10 31.378 2.484 0.770 0.796 1.000 0.556 CA 1.835 10 residues pruned to eliminate duplicates Z: 8 21.934 2.056 0.698 0.868 1.000 0.857 CB 1.735 8 residues pruned to eliminate duplicates Z: 31 38.390 2.366 0.549 0.577 0.967 0.600 CB 1.837 31 residues pruned to eliminate duplicates Z: 11 9.572 1.819 0.316 0.637 0.900 0.600 CA 1.236 11 residues pruned to eliminate duplicates Z: 16 10.016 1.671 0.252 0.498 0.933 0.667 CB 1.327 16 residues pruned to eliminate duplicates Z: 24 40.059 2.115 0.803 0.929 1.000 0.826 CB 1.532 24 residues pruned to eliminate duplicates Z: 24 54.162 2.367 1.024 0.926 1.000 0.609 CB 1.653 24 residues pruned to eliminate duplicates Z: 24 37.377 2.145 0.754 0.904 0.957 0.783 CB 1.542 24 residues pruned to eliminate duplicates Z: 25 50.434 2.442 0.978 0.843 0.917 0.833 CB 1.731 25 residues pruned to eliminate duplicates Z: 24 37.204 2.170 0.646 0.908 0.957 0.870 CB 1.613 24 residues pruned to eliminate duplicates Z: 9 21.448 1.981 0.921 0.878 1.000 0.750 CA 1.446 9 residues pruned to eliminate duplicates Z: 18 20.455 1.966 0.380 0.894 0.941 0.882 CB 1.394 18 residues pruned to eliminate duplicates Z: 55 80.829 2.559 0.879 0.755 0.963 0.778 CB 1.892 54 residues pruned to eliminate duplicates Z: 18 32.961 2.044 0.985 0.871 1.000 0.882 CB 1.437 18 residues pruned to eliminate duplicates Z: 8 23.878 2.372 0.749 0.775 1.000 0.714 CA 1.706 9 residues pruned to eliminate duplicates Z: 21 27.794 2.128 0.571 0.770 0.900 0.600 CB 1.626 20 residues pruned to eliminate duplicates 6 1.342 1.313 -0.075 0.477 0.800 0.400 CB 0.632 ? Z: 27 32.394 2.152 0.602 0.818 0.962 0.731 CB 1.453 27 residues pruned to eliminate duplicates Z: 39 54.309 2.394 0.840 0.611 0.974 0.763 CB 1.850 39 residues pruned to eliminate duplicates Z: 56 60.877 2.324 0.728 0.756 0.945 0.745 CB 1.721 56 residues pruned to eliminate duplicates Z: 14 20.043 2.090 0.717 0.489 0.923 0.692 CA 1.697 14 residues pruned to eliminate duplicates Z: 34 62.478 2.527 0.984 0.778 0.909 0.818 CB 1.868 34 residues pruned to eliminate duplicates Z: 51 71.633 2.551 0.871 0.740 0.940 0.700 CB 1.821 51 residues pruned to eliminate duplicates Z: 16 24.333 2.161 0.231 0.945 1.000 1.000 CB 1.635 15 residues pruned to eliminate duplicates Z: 29 35.065 2.500 0.657 0.427 0.929 0.607 CB 1.858 29 residues pruned to eliminate duplicates Z: 24 52.100 2.505 0.622 0.947 1.000 1.000 CB 1.847 24 residues pruned to eliminate duplicates Z: 23 41.198 2.167 0.803 0.939 1.000 0.955 CA 1.562 23 residues pruned to eliminate duplicates Z: 24 34.231 2.103 0.577 0.917 1.000 0.870 CA 1.519 24 residues pruned to eliminate duplicates Z: 10 35.001 2.344 0.923 0.897 1.000 0.889 CB 1.853 10 residues pruned to eliminate duplicates Z: 18 56.303 2.570 1.121 0.877 1.000 0.765 CB 1.819 18 residues pruned to eliminate duplicates Z: 24 30.367 2.104 0.531 0.868 0.957 0.696 CB 1.502 24 residues pruned to eliminate duplicates Z: 25 12.847 1.810 0.862 0.269 0.833 0.583 CA 1.215 14 residues pruned to eliminate duplicates Z: 7 16.040 2.241 0.542 0.702 1.000 0.667 CB 1.576 7 residues pruned to eliminate duplicates Z: 9 7.183 1.792 0.455 0.456 1.000 0.750 CA 1.019 9 residues pruned to eliminate duplicates Z: 7 2.825 1.400 0.459 0.247 0.667 0.333 O 1.133 Z: 9 8.526 1.908 0.316 0.572 0.875 0.625 CA 1.280 9 residues pruned to eliminate duplicates Z: 12 15.314 1.753 0.637 0.873 0.818 0.727 C 1.433 12 residues pruned to eliminate duplicates Z: 6 5.187 1.706 0.310 0.767 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 3.285 1.457 0.642 0.423 0.800 0.600 N 0.831 Z: 12 27.278 2.110 0.940 0.938 1.000 0.909 CB 1.397 12 residues pruned to eliminate duplicates Z: 7 2.835 1.657 0.443 0.373 0.667 0.500 CB 0.831 Using tripeptides from previous cycle as seeds Z: 17 24.786 2.125 0.475 0.796 1.000 0.688 CB 1.525 17 residues pruned to eliminate duplicates Z: 18 27.594 2.124 0.541 0.840 1.000 0.765 CB 1.526 18 residues pruned to eliminate duplicates Z: 40 32.470 2.179 0.747 0.537 0.872 0.538 CB 1.511 41 residues pruned to eliminate duplicates Z: 16 32.716 2.185 0.802 0.902 0.933 0.667 CA 1.640 16 residues pruned to eliminate duplicates Z: 21 32.082 2.110 0.862 0.717 0.950 0.550 CB 1.580 21 residues pruned to eliminate duplicates Z: 21 33.224 2.206 0.851 0.713 0.950 0.550 CB 1.579 21 residues pruned to eliminate duplicates Z: 16 26.000 2.159 0.465 0.908 1.000 0.733 CB 1.507 16 residues pruned to eliminate duplicates Z: 37 37.014 2.191 0.823 0.619 0.917 0.556 CB 1.505 37 residues pruned to eliminate duplicates Z: 22 33.402 2.118 0.923 0.709 1.000 0.524 CB 1.480 22 residues pruned to eliminate duplicates Z: 21 34.790 2.191 0.981 0.760 0.900 0.450 CB 1.580 21 residues pruned to eliminate duplicates Z: 37 37.602 2.187 0.801 0.599 0.944 0.583 CB 1.532 37 residues pruned to eliminate duplicates Z: 21 36.025 2.196 1.075 0.757 0.900 0.500 CB 1.562 21 residues pruned to eliminate duplicates Z: 16 34.310 2.168 0.896 0.912 1.000 0.800 CB 1.527 16 residues pruned to eliminate duplicates Z: 41 34.501 2.155 0.763 0.550 0.900 0.575 CB 1.520 41 residues pruned to eliminate duplicates Z: 23 27.301 2.082 0.883 0.661 0.909 0.727 CB 1.407 23 residues pruned to eliminate duplicates Z: 42 33.649 2.065 0.818 0.561 0.927 0.585 CB 1.424 42 residues pruned to eliminate duplicates Z: 30 30.188 2.104 0.906 0.618 0.897 0.621 CB 1.394 30 residues pruned to eliminate duplicates Z: 22 28.503 2.054 0.965 0.690 0.905 0.476 CB 1.431 22 residues pruned to eliminate duplicates Z: 29 29.864 2.152 0.914 0.621 0.857 0.607 CB 1.426 29 residues pruned to eliminate duplicates Z: 37 37.579 2.200 0.818 0.624 0.917 0.722 CB 1.520 37 residues pruned to eliminate duplicates Z: 37 40.298 2.225 0.904 0.616 0.917 0.722 CB 1.549 37 residues pruned to eliminate duplicates Z: 37 31.432 2.136 0.793 0.549 0.889 0.472 CB 1.467 37 residues pruned to eliminate duplicates Z: 21 24.476 2.189 0.604 0.542 1.000 0.650 CB 1.495 21 residues pruned to eliminate duplicates Z: 20 21.368 2.248 0.634 0.475 0.895 0.579 CB 1.530 20 residues pruned to eliminate duplicates Z: 17 23.911 2.188 0.759 0.601 1.000 0.688 CB 1.411 17 residues pruned to eliminate duplicates Z: 21 20.681 2.176 0.580 0.496 0.900 0.550 CB 1.501 21 residues pruned to eliminate duplicates Z: 21 20.712 2.124 0.635 0.498 0.850 0.500 CB 1.573 21 residues pruned to eliminate duplicates Z: 20 22.562 2.248 0.612 0.487 0.895 0.526 CB 1.618 20 residues pruned to eliminate duplicates Z: 20 13.986 2.108 0.540 0.372 0.789 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 22 21.074 2.033 0.672 0.526 0.905 0.524 CB 1.457 22 residues pruned to eliminate duplicates Z: 22 21.982 2.100 0.737 0.542 0.905 0.571 CB 1.395 22 residues pruned to eliminate duplicates Z: 15 13.930 2.029 0.661 0.412 0.857 0.714 CB 1.413 15 residues pruned to eliminate duplicates Z: 12 14.736 2.166 0.517 0.430 0.909 0.636 CA 1.599 12 residues pruned to eliminate duplicates Z: 21 15.546 2.058 0.632 0.429 0.850 0.750 CB 1.310 21 residues pruned to eliminate duplicates Z: 21 23.761 2.197 0.669 0.538 0.900 0.650 CB 1.552 21 residues pruned to eliminate duplicates Z: 20 15.992 2.071 0.571 0.395 0.947 0.579 CB 1.330 20 residues pruned to eliminate duplicates Z: 11 11.640 1.925 0.489 0.470 1.000 0.600 CA 1.323 11 residues pruned to eliminate duplicates Z: 13 22.711 2.177 0.834 0.518 1.000 0.917 CA 1.612 13 residues pruned to eliminate duplicates Z: 40 34.181 2.219 0.526 0.569 0.923 0.667 CB 1.638 37 residues pruned to eliminate duplicates Z: 15 24.678 2.227 0.443 0.888 0.929 0.857 CB 1.592 15 residues pruned to eliminate duplicates Z: 22 30.878 2.155 0.757 0.711 0.952 0.810 CB 1.544 22 residues pruned to eliminate duplicates Z: 15 36.300 2.286 0.794 0.917 1.000 0.857 CB 1.669 16 residues pruned to eliminate duplicates Z: 15 32.333 2.347 0.549 0.881 1.000 0.643 CB 1.722 14 residues pruned to eliminate duplicates Z: 15 32.747 2.335 0.588 0.904 1.000 0.714 CB 1.680 15 residues pruned to eliminate duplicates Z: 41 35.057 2.184 0.711 0.540 0.900 0.550 CB 1.585 41 residues pruned to eliminate duplicates Z: 15 36.600 2.290 0.822 0.914 1.000 0.643 CB 1.657 16 residues pruned to eliminate duplicates Z: 16 33.995 2.240 0.808 0.878 1.000 0.467 CB 1.572 16 residues pruned to eliminate duplicates Z: 21 33.463 2.218 0.883 0.651 0.950 0.600 CB 1.639 21 residues pruned to eliminate duplicates Z: 16 33.677 2.295 0.750 0.939 1.000 0.800 CB 1.505 16 residues pruned to eliminate duplicates Z: 21 35.053 2.253 0.863 0.726 0.950 0.800 CB 1.603 21 residues pruned to eliminate duplicates Z: 26 25.920 2.076 0.682 0.611 0.880 0.600 CB 1.518 26 residues pruned to eliminate duplicates Z: 21 34.649 2.245 0.957 0.698 0.950 0.700 CB 1.550 21 residues pruned to eliminate duplicates Z: 22 33.815 2.192 0.895 0.728 0.905 0.714 CB 1.598 22 residues pruned to eliminate duplicates Z: 21 29.483 2.243 0.665 0.676 0.900 0.850 CB 1.668 21 residues pruned to eliminate duplicates Z: 20 39.646 2.321 0.905 0.772 0.947 0.789 CB 1.707 20 residues pruned to eliminate duplicates Z: 41 32.917 2.161 0.530 0.563 0.925 0.700 CB 1.601 41 residues pruned to eliminate duplicates Z: 36 31.402 2.186 0.609 0.576 0.857 0.686 CB 1.638 36 residues pruned to eliminate duplicates Z: 39 37.213 2.236 0.752 0.550 0.895 0.684 CB 1.639 40 residues pruned to eliminate duplicates Z: 6 5.428 1.705 0.234 0.421 1.000 0.400 C 1.252 6 residues pruned to eliminate duplicates Z: 8 11.049 2.285 0.472 0.614 0.714 0.429 CB 1.560 8 residues pruned to eliminate duplicates Z: 14 26.739 2.401 0.795 0.603 0.923 0.692 CB 1.690 14 residues pruned to eliminate duplicates Z: 21 21.646 2.206 0.536 0.465 0.900 0.600 CB 1.645 21 residues pruned to eliminate duplicates Z: 20 18.804 2.228 0.531 0.418 0.842 0.421 CB 1.635 20 residues pruned to eliminate duplicates Z: 17 21.728 2.260 0.662 0.579 0.812 0.625 CB 1.650 17 residues pruned to eliminate duplicates Z: 17 24.611 2.250 0.676 0.574 0.938 0.625 CA 1.620 17 residues pruned to eliminate duplicates Z: 17 25.995 2.314 0.634 0.563 0.938 0.625 CB 1.725 17 residues pruned to eliminate duplicates Z: 21 23.015 2.216 0.532 0.446 0.950 0.550 CB 1.686 21 residues pruned to eliminate duplicates Z: 14 11.741 2.039 0.355 0.320 0.923 0.538 CA 1.557 14 residues pruned to eliminate duplicates Z: 20 21.200 2.242 0.513 0.464 0.895 0.421 CB 1.662 20 residues pruned to eliminate duplicates Z: 24 54.262 2.536 0.819 0.931 0.957 0.870 CB 1.792 24 residues pruned to eliminate duplicates Z: 60 78.546 2.542 0.851 0.708 0.966 0.780 CB 1.861 60 residues pruned to eliminate duplicates Z: 41 73.129 2.573 0.874 0.769 0.975 0.750 CB 1.938 41 residues pruned to eliminate duplicates Z: 24 58.867 2.604 0.899 0.902 0.957 0.783 CB 1.851 23 residues pruned to eliminate duplicates Z: 25 53.903 2.415 0.746 0.945 1.000 0.917 CB 1.806 25 residues pruned to eliminate duplicates Z: 25 59.369 2.483 0.818 0.928 1.000 0.792 CB 1.879 25 residues pruned to eliminate duplicates Z: 60 78.531 2.551 0.849 0.706 0.949 0.695 CB 1.893 60 residues pruned to eliminate duplicates Z: 59 84.081 2.563 0.940 0.720 0.983 0.690 CB 1.852 59 residues pruned to eliminate duplicates Z: 58 81.573 2.574 0.929 0.743 0.930 0.667 CB 1.883 58 residues pruned to eliminate duplicates Z: 23 64.076 2.581 0.970 0.938 1.000 0.864 CB 1.868 23 residues pruned to eliminate duplicates Z: 63 79.337 2.520 0.958 0.678 0.919 0.581 CB 1.886 63 residues pruned to eliminate duplicates Z: 61 81.616 2.535 0.937 0.721 0.933 0.717 CB 1.884 61 residues pruned to eliminate duplicates Z: 63 77.180 2.510 0.911 0.670 0.952 0.661 CB 1.836 63 residues pruned to eliminate duplicates Z: 59 82.056 2.558 0.945 0.729 0.931 0.724 CB 1.891 59 residues pruned to eliminate duplicates Z: 58 79.473 2.558 0.920 0.716 0.947 0.737 CB 1.859 58 residues pruned to eliminate duplicates Z: 60 83.952 2.551 0.932 0.726 0.966 0.729 CB 1.872 60 residues pruned to eliminate duplicates Z: 61 80.292 2.514 0.906 0.709 0.967 0.750 CB 1.851 61 residues pruned to eliminate duplicates Z: 60 76.101 2.543 0.919 0.705 0.932 0.729 CB 1.808 60 residues pruned to eliminate duplicates Z: 74 79.701 2.444 0.954 0.638 0.959 0.671 CB 1.789 74 residues pruned to eliminate duplicates Z: 25 70.260 2.510 1.109 0.934 1.000 0.917 CB 1.889 25 residues pruned to eliminate duplicates Z: 55 84.985 2.598 0.960 0.752 0.944 0.704 CB 1.922 55 residues pruned to eliminate duplicates Z: 58 87.146 2.588 0.961 0.735 0.965 0.702 CB 1.909 58 residues pruned to eliminate duplicates Z: 59 82.934 2.586 0.866 0.744 0.948 0.724 CB 1.912 59 residues pruned to eliminate duplicates Z: 37 51.180 2.503 0.760 0.626 0.889 0.694 CB 1.935 37 residues pruned to eliminate duplicates Z: 59 84.359 2.569 0.891 0.737 0.966 0.741 CB 1.908 59 residues pruned to eliminate duplicates Z: 59 85.122 2.539 0.991 0.724 0.966 0.741 CB 1.870 59 residues pruned to eliminate duplicates Z: 58 65.203 2.477 0.927 0.700 0.877 0.596 CB 1.720 58 residues pruned to eliminate duplicates Z: 60 81.074 2.535 0.948 0.717 0.966 0.712 CB 1.819 60 residues pruned to eliminate duplicates Z: 42 45.330 2.401 0.759 0.533 0.878 0.634 CB 1.849 42 residues pruned to eliminate duplicates Z: 42 77.731 2.588 0.973 0.760 0.976 0.683 CB 1.933 42 residues pruned to eliminate duplicates Z: 28 45.211 2.461 0.765 0.603 0.926 0.519 CB 1.961 28 residues pruned to eliminate duplicates Z: 21 30.731 2.442 0.636 0.531 0.900 0.550 CB 1.855 21 residues pruned to eliminate duplicates Z: 59 85.866 2.563 0.927 0.742 0.966 0.707 CB 1.904 59 residues pruned to eliminate duplicates Z: 59 82.283 2.583 0.833 0.746 0.966 0.776 CB 1.897 59 residues pruned to eliminate duplicates Z: 18 43.192 2.613 0.770 0.619 1.000 0.765 CB 2.025 18 residues pruned to eliminate duplicates Z: 55 42.774 2.271 0.751 0.495 0.889 0.630 CB 1.655 55 residues pruned to eliminate duplicates Z: 64 70.371 2.484 0.840 0.671 0.889 0.730 CB 1.862 64 residues pruned to eliminate duplicates Z: 38 43.813 2.469 0.648 0.598 0.865 0.622 CB 1.864 38 residues pruned to eliminate duplicates Z: 73 71.615 2.439 0.878 0.634 0.944 0.653 CB 1.720 73 residues pruned to eliminate duplicates Z: 41 41.104 2.423 0.609 0.535 0.875 0.550 CB 1.841 38 residues pruned to eliminate duplicates Z: 12 7.206 1.815 0.570 0.766 0.455 0.273 CB 1.325 12 residues pruned to eliminate duplicates Z: 62 77.148 2.523 0.874 0.688 0.934 0.738 CB 1.882 62 residues pruned to eliminate duplicates Z: 60 79.908 2.512 0.840 0.733 0.983 0.644 CB 1.857 60 residues pruned to eliminate duplicates Z: 59 78.060 2.562 0.849 0.718 0.966 0.707 CB 1.840 59 residues pruned to eliminate duplicates Z: 39 50.831 2.421 0.830 0.584 0.921 0.737 CB 1.863 39 residues pruned to eliminate duplicates Z: 59 84.775 2.575 0.862 0.743 0.983 0.741 CB 1.900 59 residues pruned to eliminate duplicates Z: 60 83.947 2.545 0.998 0.707 0.949 0.746 CB 1.876 60 residues pruned to eliminate duplicates Z: 58 87.392 2.574 0.916 0.747 0.982 0.754 CB 1.915 58 residues pruned to eliminate duplicates Z: 61 80.512 2.540 0.951 0.709 0.917 0.650 CB 1.893 61 residues pruned to eliminate duplicates Z: 53 45.213 2.328 0.815 0.490 0.885 0.712 CB 1.694 53 residues pruned to eliminate duplicates Z: 60 85.423 2.538 0.948 0.736 0.983 0.729 CB 1.851 60 residues pruned to eliminate duplicates Z: 60 77.766 2.508 0.912 0.721 0.932 0.729 CB 1.855 60 residues pruned to eliminate duplicates Z: 54 83.678 2.624 0.917 0.752 0.943 0.698 CB 1.935 55 residues pruned to eliminate duplicates Z: 13 28.898 2.272 0.737 0.759 0.917 0.917 CA 1.831 13 residues pruned to eliminate duplicates Z: 116 92.258 2.477 0.821 0.621 0.913 0.670 CB 1.863 211 residues pruned to eliminate duplicates Z: 14 22.132 2.058 0.609 0.717 1.000 0.538 CA 1.523 14 residues pruned to eliminate duplicates Z: 74 71.913 2.446 0.827 0.645 0.918 0.699 CB 1.792 74 residues pruned to eliminate duplicates Z: 18 29.363 1.961 1.159 0.824 0.941 0.529 CB 1.350 Z: 23 32.427 2.146 0.897 0.802 0.909 0.591 CB 1.434 41 residues pruned to eliminate duplicates Z: 54 52.978 2.426 0.751 0.613 0.887 0.528 CB 1.735 54 residues pruned to eliminate duplicates Z: 61 71.753 2.366 0.905 0.689 0.967 0.583 CB 1.789 61 residues pruned to eliminate duplicates Z: 75 68.145 2.405 0.774 0.630 0.919 0.608 CB 1.789 75 residues pruned to eliminate duplicates Z: 76 70.124 2.401 0.751 0.618 0.960 0.667 CB 1.794 76 residues pruned to eliminate duplicates Z: 60 70.045 2.433 0.854 0.715 0.915 0.712 CB 1.818 60 residues pruned to eliminate duplicates Z: 60 72.645 2.422 0.914 0.712 0.932 0.695 CB 1.805 60 residues pruned to eliminate duplicates Z: 59 73.266 2.469 0.808 0.713 0.948 0.690 CB 1.874 59 residues pruned to eliminate duplicates Z: 77 68.688 2.398 0.762 0.629 0.947 0.697 CB 1.744 77 residues pruned to eliminate duplicates Z: 52 55.360 2.546 0.680 0.518 0.902 0.588 CB 1.973 52 residues pruned to eliminate duplicates Z: 74 70.810 2.434 0.768 0.627 0.932 0.644 CB 1.834 74 residues pruned to eliminate duplicates Z: 40 65.394 2.409 0.913 0.771 0.974 0.769 CB 1.834 40 residues pruned to eliminate duplicates Z: 63 75.749 2.474 0.811 0.707 0.968 0.710 CB 1.838 63 residues pruned to eliminate duplicates Z: 40 63.752 2.403 0.821 0.778 1.000 0.692 CB 1.825 40 residues pruned to eliminate duplicates Z: 59 70.454 2.452 0.837 0.725 0.931 0.672 CB 1.802 59 residues pruned to eliminate duplicates Z: 74 71.795 2.427 0.786 0.629 0.932 0.699 CB 1.844 74 residues pruned to eliminate duplicates Z: 43 50.500 2.489 0.660 0.581 0.905 0.571 CB 1.927 43 residues pruned to eliminate duplicates Z: 63 69.333 2.351 0.957 0.688 0.919 0.677 CB 1.753 63 residues pruned to eliminate duplicates Z: 73 73.416 2.467 0.744 0.657 0.958 0.736 CB 1.814 73 residues pruned to eliminate duplicates Z: 74 70.470 2.442 0.807 0.611 0.932 0.644 CB 1.806 74 residues pruned to eliminate duplicates Z: 73 76.255 2.489 0.763 0.644 0.972 0.667 CB 1.841 74 residues pruned to eliminate duplicates Z: 9 14.091 1.997 0.434 0.736 0.875 0.625 CA 1.608 9 residues pruned to eliminate duplicates Z: 71 66.713 2.402 0.848 0.569 0.914 0.600 CB 1.838 71 residues pruned to eliminate duplicates Z: 74 79.706 2.464 0.795 0.660 0.973 0.740 CB 1.870 74 residues pruned to eliminate duplicates Z: 63 68.718 2.379 0.843 0.705 0.919 0.677 CB 1.796 63 residues pruned to eliminate duplicates Z: 35 42.421 2.482 0.741 0.480 0.941 0.471 CB 1.825 35 residues pruned to eliminate duplicates Z: 32 23.668 2.195 0.445 0.564 0.806 0.516 CB 1.562 32 residues pruned to eliminate duplicates Z: 39 52.073 2.510 0.603 0.623 0.974 0.763 CB 1.920 39 residues pruned to eliminate duplicates Z: 65 60.986 2.250 0.841 0.677 0.938 0.734 CB 1.668 65 residues pruned to eliminate duplicates Z: 58 74.744 2.476 0.830 0.732 0.965 0.789 CB 1.838 58 residues pruned to eliminate duplicates Z: 61 72.319 2.405 0.854 0.716 0.983 0.750 CB 1.751 61 residues pruned to eliminate duplicates Z: 75 69.161 2.411 0.782 0.618 0.932 0.716 CB 1.795 75 residues pruned to eliminate duplicates Z: 42 45.656 2.424 0.709 0.597 0.878 0.659 CB 1.788 42 residues pruned to eliminate duplicates Z: 73 69.301 2.443 0.720 0.624 0.958 0.681 CB 1.804 73 residues pruned to eliminate duplicates Z: 73 75.699 2.479 0.821 0.634 0.944 0.681 CB 1.845 73 residues pruned to eliminate duplicates Z: 53 51.657 2.500 0.681 0.516 0.865 0.615 CB 1.938 53 residues pruned to eliminate duplicates Z: 39 47.802 2.481 0.676 0.573 0.895 0.658 CB 1.942 39 residues pruned to eliminate duplicates Z: 61 72.027 2.381 0.891 0.712 0.950 0.750 CB 1.794 61 residues pruned to eliminate duplicates Z: 63 68.991 2.410 0.809 0.670 0.919 0.726 CB 1.868 63 residues pruned to eliminate duplicates Z: 77 64.689 2.341 0.855 0.624 0.882 0.711 CB 1.725 77 residues pruned to eliminate duplicates Z: 73 64.327 2.437 0.806 0.542 0.917 0.597 CB 1.805 73 residues pruned to eliminate duplicates Z: 20 18.748 2.217 0.525 0.373 0.842 0.632 CB 1.731 20 residues pruned to eliminate duplicates Z: 20 18.125 2.298 0.508 0.334 0.842 0.526 CB 1.709 20 residues pruned to eliminate duplicates Z: 19 21.636 2.322 0.664 0.354 0.889 0.722 CB 1.740 19 residues pruned to eliminate duplicates Z: 38 39.115 2.499 0.693 0.485 0.838 0.649 CB 1.841 38 residues pruned to eliminate duplicates Z: 21 15.132 2.092 0.511 0.291 0.900 0.650 CB 1.503 13 residues pruned to eliminate duplicates Z: 6 12.250 1.935 0.561 0.758 1.000 1.000 CB 1.442 6 residues pruned to eliminate duplicates Z: 70 71.475 2.474 0.852 0.589 0.942 0.696 CB 1.829 70 residues pruned to eliminate duplicates Z: 77 76.181 2.421 0.844 0.629 0.961 0.724 CB 1.805 77 residues pruned to eliminate duplicates Z: 19 25.264 2.438 0.656 0.389 0.944 0.778 CB 1.757 26 residues pruned to eliminate duplicates Z: 6 4.095 1.647 0.536 0.277 0.800 0.600 CA 1.165 6 residues pruned to eliminate duplicates Z: 74 81.051 2.426 0.944 0.640 0.986 0.753 CB 1.789 74 residues pruned to eliminate duplicates Z: 75 64.756 2.330 0.758 0.627 0.959 0.730 CB 1.699 75 residues pruned to eliminate duplicates Z: 73 82.781 2.497 0.937 0.633 0.958 0.778 CB 1.857 73 residues pruned to eliminate duplicates Z: 78 67.792 2.312 0.918 0.608 0.948 0.649 CB 1.659 78 residues pruned to eliminate duplicates Z: 22 18.772 2.140 0.701 0.349 0.952 0.714 CB 1.392 22 residues pruned to eliminate duplicates Z: 54 59.817 2.468 0.823 0.530 0.943 0.642 CB 1.879 54 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 39 B: 116 CC for partial structure against native data = 27.73 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.536, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.608, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.728, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.751, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.757, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.759, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.762, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.763, Connect. = 0.817 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.46 - 2.74 - 2.40 - 2.18 - 2.02 - 1.90 - 1.81 - 1.73 - 1.66 - 1.61 0.696 0.737 0.730 0.739 0.703 0.700 0.710 0.683 0.615 0.577 0.889 0.907 0.892 0.884 0.842 0.838 0.831 0.796 0.705 0.654 N 3868 3889 3823 3913 4018 3946 3699 3967 4091 3367 Estimated mean FOM = 0.690 Pseudo-free CC = 70.79 % Best trace (cycle 1 with CC 33.89%) was saved as ./2okf-1.6-parrot-mrncs/2okf-1.6-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 3.0 - FFTs and peak-searches 10.5 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 831.7 - Tripeptide search 4498.0 - Chain tracing 0.0 - NCS analysis 10.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:13:07 Total time: 5354.65 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 89.66 Used memory is bytes: 6928888