++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:11:52 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.ins Phases from ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.phi Native data from ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.hkl Listing output to ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.lst Phases output to ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.phs Poly-Ala trace output to ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 2 2 Allowed origin shift code: 9 32500 Reflections read from file ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.phi 32500 Reflections read from file ./2nuj-2.0-parrot-hancs/2nuj-2.0-parrot-hancs.hkl 32500 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000077h^2 +0.000077k^2 -0.000027l^2 +0.000000kl +0.000000hl +0.000000hk 231 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 29 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.715 = 0.300, Contrast = 0.415, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.797, Connect. = 0.759 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.850, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.853, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.854, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.854, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1524 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 368 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 38.706 2.346 0.623 0.920 1.000 0.800 CA 1.601 B: 7 14.695 2.335 0.216 0.803 1.000 1.000 CA 1.623 7 residues pruned to eliminate duplicates C: 48 46.517 2.195 0.931 0.552 0.915 0.638 CA 1.663 21 residues pruned to eliminate duplicates D: 18 26.411 2.140 1.337 0.431 0.941 0.765 CA 1.462 E: 22 47.820 2.311 0.872 0.906 0.952 0.810 CB 1.801 22 residues pruned to eliminate duplicates F: 7 14.580 2.406 0.180 0.833 1.000 0.833 CA 1.572 7 residues pruned to eliminate duplicates G: 23 35.470 2.216 0.582 0.930 1.000 0.909 CA 1.509 23 residues pruned to eliminate duplicates H: 22 48.736 2.323 0.928 0.929 0.952 0.667 CA 1.744 22 residues pruned to eliminate duplicates I: 23 35.323 2.146 0.803 0.869 0.955 0.864 CA 1.489 23 residues pruned to eliminate duplicates J: 21 44.329 2.312 0.835 0.884 1.000 0.800 CA 1.688 21 residues pruned to eliminate duplicates K: 47 39.850 2.176 0.816 0.558 0.913 0.739 CA 1.539 47 residues pruned to eliminate duplicates L: 23 38.237 2.178 0.739 0.912 1.000 0.864 CA 1.525 M: 18 41.371 2.194 0.944 0.927 0.941 0.882 CA 1.752 18 residues pruned to eliminate duplicates N: 10 18.992 2.039 0.694 0.822 1.000 0.667 CA 1.386 O: 21 50.504 2.291 1.316 0.929 0.950 0.550 CB 1.568 23 residues pruned to eliminate duplicates P: 23 42.076 2.170 0.972 0.877 0.955 0.636 CA 1.595 23 residues pruned to eliminate duplicates Q: 27 45.542 2.298 0.923 0.747 1.000 0.808 CA 1.621 24 residues pruned to eliminate duplicates R: 73 61.492 2.157 1.090 0.536 0.931 0.556 CB 1.668 45 residues pruned to eliminate duplicates S: 28 40.548 2.130 1.275 0.577 0.926 0.815 CA 1.616 T: 23 37.859 2.162 0.775 0.901 1.000 0.773 CA 1.501 23 residues pruned to eliminate duplicates U: 27 34.283 2.090 1.047 0.534 0.962 0.538 CA 1.581 27 residues pruned to eliminate duplicates V: 23 38.415 2.160 0.991 0.887 0.955 0.682 CA 1.438 23 residues pruned to eliminate duplicates W: 27 43.424 2.150 1.362 0.602 0.923 0.654 CA 1.648 28 residues pruned to eliminate duplicates X: 23 36.082 2.168 0.793 0.858 0.909 0.591 CA 1.604 23 residues pruned to eliminate duplicates Y: 18 35.666 2.181 0.810 0.866 0.941 0.765 CA 1.703 18 residues pruned to eliminate duplicates Z: 23 21.578 2.083 0.138 0.907 1.000 1.000 CA 1.380 23 residues pruned to eliminate duplicates Z: 10 17.072 2.036 0.806 0.828 0.889 0.778 CA 1.311 10 residues pruned to eliminate duplicates Z: 10 18.949 1.996 0.815 0.836 1.000 0.778 CA 1.305 10 residues pruned to eliminate duplicates Z: 21 46.864 2.376 0.827 0.920 0.950 0.750 CA 1.790 21 residues pruned to eliminate duplicates Z: 34 31.780 2.092 1.108 0.465 0.879 0.606 CB 1.480 22 residues pruned to eliminate duplicates Z: 70 49.113 2.144 1.077 0.528 0.870 0.594 CB 1.485 30 residues pruned to eliminate duplicates Z: 28 33.871 2.078 1.177 0.512 0.889 0.593 CA 1.602 28 residues pruned to eliminate duplicates Z: 30 27.847 2.104 1.055 0.406 0.862 0.552 CA 1.531 100 residues pruned to eliminate duplicates Z: 49 53.502 2.240 0.906 0.585 0.958 0.688 CA 1.740 54 residues pruned to eliminate duplicates Z: 22 40.934 2.286 0.780 0.919 1.000 0.905 CA 1.548 22 residues pruned to eliminate duplicates Z: 22 47.210 2.271 1.075 0.913 1.000 0.714 CB 1.547 22 residues pruned to eliminate duplicates Z: 20 29.196 2.047 1.110 0.576 0.947 0.789 CA 1.522 Z: 39 40.539 2.203 1.169 0.461 0.895 0.711 CB 1.601 Z: 10 15.886 1.810 0.873 0.787 0.889 0.667 CA 1.366 Z: 23 44.424 2.222 0.875 0.908 1.000 0.773 CA 1.615 23 residues pruned to eliminate duplicates Z: 24 33.491 2.111 0.628 0.929 1.000 0.870 CA 1.422 24 residues pruned to eliminate duplicates Z: 12 22.726 2.069 0.844 0.846 0.909 0.636 CB 1.468 Z: 49 43.900 2.184 1.100 0.496 0.875 0.583 CB 1.585 38 residues pruned to eliminate duplicates Z: 29 43.308 2.140 1.287 0.538 1.000 0.714 CA 1.612 28 residues pruned to eliminate duplicates Z: 49 40.165 2.023 1.022 0.487 0.938 0.646 CA 1.531 28 residues pruned to eliminate duplicates Z: 23 35.560 2.170 0.815 0.915 1.000 0.864 CA 1.360 22 residues pruned to eliminate duplicates Z: 10 17.090 1.809 0.825 0.880 1.000 0.667 CB 1.251 11 residues pruned to eliminate duplicates Z: 20 26.934 2.135 0.855 0.558 0.947 0.579 CA 1.557 10 residues pruned to eliminate duplicates Z: 12 22.022 2.110 0.780 0.888 0.909 0.818 CB 1.401 11 residues pruned to eliminate duplicates Z: 13 25.964 2.023 0.763 0.864 1.000 0.667 CB 1.542 13 residues pruned to eliminate duplicates Z: 47 47.811 2.210 1.044 0.582 0.935 0.717 CB 1.543 25 residues pruned to eliminate duplicates Z: 47 46.620 2.213 0.901 0.598 0.978 0.717 CB 1.521 47 residues pruned to eliminate duplicates Z: 12 19.315 2.025 0.954 0.891 0.818 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 43 28.599 2.013 0.830 0.544 0.857 0.595 CB 1.339 23 residues pruned to eliminate duplicates Z: 9 19.845 2.171 0.650 0.859 1.000 1.000 CA 1.441 9 residues pruned to eliminate duplicates Z: 16 10.052 1.922 1.021 0.292 0.667 0.533 CA 1.266 16 residues pruned to eliminate duplicates Z: 35 22.044 1.900 0.676 0.515 0.882 0.647 CB 1.326 26 residues pruned to eliminate duplicates Z: 11 20.768 2.108 0.543 0.901 1.000 0.900 CB 1.442 11 residues pruned to eliminate duplicates Z: 23 19.763 2.016 0.892 0.440 0.818 0.500 CB 1.436 21 residues pruned to eliminate duplicates Z: 21 27.343 1.951 1.002 0.576 1.000 0.800 CB 1.456 21 residues pruned to eliminate duplicates Z: 29 37.931 2.243 0.936 0.680 0.893 0.750 CA 1.566 29 residues pruned to eliminate duplicates Z: 15 13.803 2.037 0.981 0.370 0.786 0.500 CB 1.337 15 residues pruned to eliminate duplicates Z: 21 23.205 1.988 0.998 0.493 0.900 0.800 CB 1.462 21 residues pruned to eliminate duplicates Z: 10 14.691 1.974 0.494 0.844 1.000 0.444 CA 1.236 10 residues pruned to eliminate duplicates Z: 70 57.580 2.211 1.027 0.542 0.899 0.681 CB 1.651 70 residues pruned to eliminate duplicates Z: 29 36.902 2.195 1.173 0.540 0.893 0.714 CB 1.575 29 residues pruned to eliminate duplicates Z: 12 21.397 2.116 0.957 0.893 1.000 0.727 CB 1.118 12 residues pruned to eliminate duplicates Z: 31 18.005 1.920 0.555 0.461 0.900 0.533 CB 1.273 31 residues pruned to eliminate duplicates Z: 43 27.043 2.024 0.876 0.531 0.810 0.619 CB 1.317 43 residues pruned to eliminate duplicates Z: 9 14.645 2.077 0.429 0.890 0.875 0.750 CA 1.434 9 residues pruned to eliminate duplicates Z: 27 41.561 2.163 1.229 0.585 0.962 0.692 CA 1.620 27 residues pruned to eliminate duplicates Z: 28 19.525 2.064 0.771 0.446 0.852 0.519 CB 1.276 37 residues pruned to eliminate duplicates Z: 9 11.944 1.880 0.371 0.882 0.875 0.625 CB 1.355 Z: 56 52.601 2.196 0.951 0.573 0.964 0.691 CB 1.601 56 residues pruned to eliminate duplicates Z: 18 25.229 2.101 0.738 0.523 1.000 0.529 CA 1.637 9 residues pruned to eliminate duplicates Z: 21 24.831 2.055 0.771 0.520 1.000 0.600 CB 1.496 21 residues pruned to eliminate duplicates Z: 18 40.019 2.191 0.911 0.923 0.941 0.647 CB 1.731 18 residues pruned to eliminate duplicates Z: 33 36.261 2.077 1.146 0.507 1.000 0.562 CA 1.428 33 residues pruned to eliminate duplicates Z: 62 49.995 2.137 0.974 0.549 0.902 0.607 CB 1.604 62 residues pruned to eliminate duplicates Z: 37 33.815 2.099 1.179 0.428 0.889 0.500 CB 1.494 36 residues pruned to eliminate duplicates Z: 26 34.125 2.069 1.228 0.527 0.920 0.760 CA 1.567 26 residues pruned to eliminate duplicates Z: 23 40.458 2.161 0.843 0.921 1.000 0.864 CB 1.524 23 residues pruned to eliminate duplicates Z: 22 20.597 1.944 0.879 0.677 0.905 0.667 CB 1.155 22 residues pruned to eliminate duplicates Z: 54 51.451 2.195 0.945 0.557 0.925 0.642 CA 1.694 54 residues pruned to eliminate duplicates Z: 22 32.566 2.205 0.586 0.922 1.000 0.905 CA 1.428 22 residues pruned to eliminate duplicates Z: 19 30.116 2.205 0.889 0.591 0.944 0.667 CA 1.655 20 residues pruned to eliminate duplicates Z: 97 67.652 2.194 0.961 0.546 0.927 0.625 CA 1.654 98 residues pruned to eliminate duplicates Z: 10 10.044 1.842 0.986 0.314 1.000 0.333 CA 1.125 10 residues pruned to eliminate duplicates Z: 20 21.327 1.997 0.771 0.534 0.947 0.789 CA 1.412 20 residues pruned to eliminate duplicates Z: 42 40.801 2.118 1.135 0.424 0.927 0.610 CA 1.645 42 residues pruned to eliminate duplicates Z: 8 21.640 2.234 0.903 0.904 0.857 0.571 CB 1.599 8 residues pruned to eliminate duplicates Z: 22 38.895 2.231 0.824 0.924 1.000 0.905 CA 1.465 22 residues pruned to eliminate duplicates Z: 24 39.291 2.149 0.861 0.901 0.913 0.696 CA 1.601 24 residues pruned to eliminate duplicates Z: 23 35.148 2.154 0.672 0.921 1.000 0.864 CA 1.464 23 residues pruned to eliminate duplicates Z: 18 34.877 2.145 0.955 0.887 0.941 0.647 CA 1.545 18 residues pruned to eliminate duplicates Z: 29 40.686 2.114 1.254 0.562 0.964 0.714 CA 1.577 29 residues pruned to eliminate duplicates Z: 8 7.936 1.982 -0.114 0.681 0.857 0.714 CB 1.686 Z: 11 6.984 1.634 -0.057 0.501 1.000 0.600 C 1.432 Z: 22 47.095 2.263 1.056 0.897 1.000 0.524 CB 1.581 22 residues pruned to eliminate duplicates Z: 74 63.442 2.218 1.040 0.539 0.945 0.562 CA 1.671 74 residues pruned to eliminate duplicates Z: 13 21.741 2.018 0.538 0.861 1.000 0.750 CB 1.486 18 residues pruned to eliminate duplicates Z: 16 14.526 1.900 0.795 0.386 0.867 0.800 CB 1.432 16 residues pruned to eliminate duplicates Z: 28 42.914 2.137 1.360 0.572 0.963 0.667 CA 1.587 28 residues pruned to eliminate duplicates Z: 19 21.000 2.109 0.485 0.550 0.944 0.500 CB 1.594 19 residues pruned to eliminate duplicates Z: 11 6.244 1.732 0.720 0.247 0.700 0.500 CB 1.268 11 residues pruned to eliminate duplicates Z: 80 58.019 2.173 1.011 0.492 0.924 0.595 CB 1.629 80 residues pruned to eliminate duplicates Z: 21 18.099 1.957 0.680 0.542 0.900 0.550 CB 1.313 21 residues pruned to eliminate duplicates Z: 23 18.258 1.889 0.589 0.695 0.864 0.773 CB 1.257 18 residues pruned to eliminate duplicates Z: 32 20.875 1.952 0.750 0.567 0.839 0.677 CB 1.227 32 residues pruned to eliminate duplicates Z: 12 21.856 2.172 0.921 0.870 0.909 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 10 13.408 1.766 0.580 0.791 1.000 0.222 CB 1.241 10 residues pruned to eliminate duplicates Z: 12 19.976 2.103 0.892 0.874 0.909 0.636 CB 1.211 12 residues pruned to eliminate duplicates Z: 9 14.313 1.890 0.352 0.902 1.000 0.750 CA 1.413 9 residues pruned to eliminate duplicates Z: 8 6.639 1.835 0.989 0.226 1.000 0.571 CA 0.947 8 residues pruned to eliminate duplicates Z: 41 29.721 2.069 1.083 0.392 0.825 0.500 CB 1.481 46 residues pruned to eliminate duplicates Z: 69 60.190 2.197 1.062 0.546 0.941 0.588 CB 1.636 69 residues pruned to eliminate duplicates Z: 20 18.635 2.016 0.561 0.590 0.842 0.526 CB 1.480 20 residues pruned to eliminate duplicates Z: 10 15.256 1.771 0.723 0.824 1.000 0.667 CA 1.259 10 residues pruned to eliminate duplicates Z: 21 30.077 2.097 1.018 0.546 0.900 0.800 CB 1.687 21 residues pruned to eliminate duplicates Z: 22 41.586 2.247 0.842 0.938 1.000 0.857 CB 1.525 22 residues pruned to eliminate duplicates Z: 69 51.064 2.149 1.043 0.534 0.912 0.618 CB 1.496 69 residues pruned to eliminate duplicates Z: 22 42.412 2.311 0.810 0.895 0.952 0.714 CA 1.666 22 residues pruned to eliminate duplicates Z: 12 17.381 2.073 0.976 0.510 0.909 0.727 CB 1.394 12 residues pruned to eliminate duplicates Z: 20 25.797 2.046 0.863 0.542 1.000 0.737 CA 1.490 20 residues pruned to eliminate duplicates Z: 9 14.425 1.893 0.477 0.876 1.000 0.625 CA 1.325 9 residues pruned to eliminate duplicates Z: 21 40.941 2.318 0.754 0.905 1.000 0.600 CA 1.603 21 residues pruned to eliminate duplicates Z: 22 19.200 1.938 0.664 0.671 0.857 0.667 CB 1.294 22 residues pruned to eliminate duplicates Z: 42 24.884 1.946 0.640 0.507 0.902 0.585 CB 1.340 43 residues pruned to eliminate duplicates Z: 22 18.243 1.928 0.574 0.670 0.952 0.714 CB 1.177 22 residues pruned to eliminate duplicates Z: 21 45.736 2.296 0.988 0.932 1.000 0.800 CA 1.565 21 residues pruned to eliminate duplicates Z: 8 14.681 1.990 0.444 0.894 1.000 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 12 12.523 1.828 0.563 0.844 0.818 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 10 12.845 1.783 0.508 0.724 1.000 0.556 CA 1.301 10 residues pruned to eliminate duplicates Z: 7 11.332 1.906 0.908 0.547 0.833 0.667 CA 1.457 Z: 10 19.947 1.991 1.041 0.817 0.889 0.667 CA 1.398 10 residues pruned to eliminate duplicates Z: 13 20.193 2.118 0.918 0.444 0.917 0.667 CA 1.659 13 residues pruned to eliminate duplicates Z: 10 14.766 1.822 0.695 0.848 1.000 0.889 CA 1.182 10 residues pruned to eliminate duplicates Z: 11 9.398 1.851 0.706 0.393 0.800 0.800 CA 1.318 11 residues pruned to eliminate duplicates Z: 10 7.085 1.747 0.261 0.515 1.000 0.889 CB 1.056 10 residues pruned to eliminate duplicates Z: 6 7.528 1.839 0.965 0.757 0.800 0.200 CB 0.926 6 residues pruned to eliminate duplicates Z: 22 21.937 2.085 0.750 0.506 0.905 0.571 CB 1.442 22 residues pruned to eliminate duplicates Z: 48 50.505 2.192 1.155 0.574 0.936 0.596 CB 1.552 47 residues pruned to eliminate duplicates Z: 35 37.833 2.171 1.195 0.461 0.882 0.500 CB 1.606 35 residues pruned to eliminate duplicates Z: 12 20.566 1.978 0.751 0.895 1.000 0.909 CA 1.283 12 residues pruned to eliminate duplicates Z: 21 17.694 2.048 0.737 0.446 0.850 0.450 CB 1.383 21 residues pruned to eliminate duplicates Z: 6 4.709 1.691 0.795 0.600 0.800 0.800 CB 0.789 Z: 6 4.733 1.554 0.409 0.464 0.800 0.800 N 1.254 6 residues pruned to eliminate duplicates Z: 12 7.112 1.778 0.057 0.636 0.909 0.727 CB 1.105 8 residues pruned to eliminate duplicates Z: 10 4.356 1.676 0.245 0.568 0.778 0.667 CB 0.838 10 residues pruned to eliminate duplicates Z: 29 38.635 2.077 1.191 0.574 0.929 0.714 CB 1.609 28 residues pruned to eliminate duplicates Z: 37 19.770 1.832 0.667 0.543 0.833 0.583 CB 1.241 37 residues pruned to eliminate duplicates Z: 6 4.063 1.700 0.512 0.424 0.800 0.800 CB 0.956 6 residues pruned to eliminate duplicates Z: 7 15.772 2.220 1.102 0.876 0.833 0.333 CB 1.203 7 residues pruned to eliminate duplicates Z: 20 27.711 2.108 1.115 0.502 0.895 0.684 CB 1.591 20 residues pruned to eliminate duplicates Z: 20 24.037 2.032 0.945 0.534 0.947 0.684 CA 1.423 20 residues pruned to eliminate duplicates Z: 13 6.967 1.762 0.141 0.582 0.833 0.583 CB 1.110 12 residues pruned to eliminate duplicates Z: 7 4.008 1.626 0.293 0.393 0.667 0.333 CA 1.307 7 residues pruned to eliminate duplicates Z: 27 21.300 1.922 0.813 0.468 0.962 0.692 CB 1.289 27 residues pruned to eliminate duplicates Z: 6 2.277 1.631 0.783 0.666 1.000 0.600 CB 0.300 Z: 24 26.428 2.060 1.298 0.415 0.870 0.652 CB 1.463 24 residues pruned to eliminate duplicates Z: 69 58.366 2.204 0.986 0.570 0.912 0.559 CB 1.658 69 residues pruned to eliminate duplicates Z: 44 47.073 2.142 1.158 0.522 0.930 0.698 CB 1.633 44 residues pruned to eliminate duplicates Z: 12 10.692 1.583 0.912 0.502 0.909 0.636 CB 1.169 12 residues pruned to eliminate duplicates Z: 6 7.588 1.791 0.519 0.671 0.800 0.800 CA 1.332 Z: 11 7.109 1.861 0.403 0.336 0.800 0.400 CB 1.288 11 residues pruned to eliminate duplicates Z: 24 16.177 1.864 0.735 0.449 0.826 0.478 CB 1.331 24 residues pruned to eliminate duplicates Z: 8 9.429 1.983 0.615 0.391 0.857 0.571 CB 1.457 8 residues pruned to eliminate duplicates Z: 6 3.038 1.708 0.389 0.478 0.600 0.600 CB 0.976 Z: 12 27.234 2.027 1.051 0.897 1.000 0.909 CB 1.413 17 residues pruned to eliminate duplicates Z: 22 20.057 1.944 0.608 0.691 0.905 0.857 CB 1.299 22 residues pruned to eliminate duplicates Z: 21 14.729 1.968 0.592 0.673 0.750 0.700 CB 1.196 21 residues pruned to eliminate duplicates Z: 73 45.241 2.052 0.837 0.506 0.889 0.514 CB 1.582 73 residues pruned to eliminate duplicates Z: 9 13.428 1.889 0.362 0.831 1.000 1.000 CA 1.387 9 residues pruned to eliminate duplicates Z: 18 24.366 2.006 1.062 0.512 0.941 0.824 CB 1.500 17 residues pruned to eliminate duplicates Z: 23 25.409 2.016 0.943 0.514 0.909 0.545 CB 1.500 23 residues pruned to eliminate duplicates Z: 23 37.794 2.175 0.755 0.905 0.955 0.909 CA 1.574 23 residues pruned to eliminate duplicates Z: 28 41.279 2.140 1.332 0.549 0.963 0.667 CA 1.575 28 residues pruned to eliminate duplicates Z: 7 6.045 1.796 0.836 0.659 0.833 0.500 CA 0.775 7 residues pruned to eliminate duplicates Z: 7 7.592 1.920 0.090 0.622 0.833 0.833 CB 1.585 9 residues pruned to eliminate duplicates Z: 19 30.837 2.138 0.576 0.892 0.944 0.833 CA 1.640 19 residues pruned to eliminate duplicates Z: 21 26.813 2.038 0.996 0.533 0.950 0.750 CA 1.501 21 residues pruned to eliminate duplicates Z: 30 21.166 2.082 0.761 0.399 0.828 0.483 CA 1.441 30 residues pruned to eliminate duplicates Z: 22 17.285 1.986 0.620 0.656 0.810 0.714 CB 1.253 22 residues pruned to eliminate duplicates Z: 42 29.538 2.007 1.011 0.548 0.902 0.463 CB 1.208 42 residues pruned to eliminate duplicates Z: 20 27.583 2.004 0.954 0.564 1.000 0.842 CB 1.518 20 residues pruned to eliminate duplicates Z: 14 19.273 1.985 0.973 0.545 0.923 0.769 CA 1.415 14 residues pruned to eliminate duplicates Z: 19 15.569 1.926 0.569 0.518 0.944 0.500 CB 1.263 19 residues pruned to eliminate duplicates Z: 89 56.902 2.126 0.986 0.538 0.943 0.727 CB 1.467 89 residues pruned to eliminate duplicates Z: 8 7.681 1.931 0.497 0.381 0.714 0.571 CA 1.596 8 residues pruned to eliminate duplicates Z: 29 26.885 1.983 1.202 0.504 0.786 0.607 CB 1.475 29 residues pruned to eliminate duplicates Z: 23 17.242 1.866 0.540 0.656 0.955 0.773 CB 1.159 18 residues pruned to eliminate duplicates Z: 27 36.411 2.087 1.278 0.573 0.923 0.692 CA 1.516 27 residues pruned to eliminate duplicates Z: 6 2.736 1.494 0.653 0.310 0.600 0.400 C 1.020 Z: 28 15.457 1.992 0.430 0.410 0.852 0.593 CB 1.348 28 residues pruned to eliminate duplicates Z: 7 8.433 1.582 0.509 0.776 1.000 0.667 CB 1.130 6 0.829 1.533 -0.010 0.492 0.600 0.600 CB 0.410 ? Z: 11 15.310 2.094 0.702 0.907 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 67 46.053 2.140 0.950 0.533 0.909 0.682 CB 1.447 67 residues pruned to eliminate duplicates Z: 6 5.498 1.827 -0.136 0.672 1.000 0.800 CB 1.330 7 residues pruned to eliminate duplicates Z: 8 9.397 1.764 0.762 0.592 0.714 0.714 O 1.466 7 residues pruned to eliminate duplicates Z: 27 28.050 2.021 0.994 0.420 0.923 0.615 CB 1.607 27 residues pruned to eliminate duplicates Z: 11 15.600 1.945 0.617 0.694 1.000 0.700 CB 1.313 6 residues pruned to eliminate duplicates Z: 50 40.989 2.134 1.159 0.460 0.898 0.551 CB 1.474 50 residues pruned to eliminate duplicates Z: 6 5.981 1.700 0.431 0.492 0.800 0.600 CA 1.385 Z: 20 22.750 2.142 0.882 0.475 0.842 0.526 CA 1.577 20 residues pruned to eliminate duplicates Z: 10 16.202 2.078 0.216 0.907 1.000 0.889 CB 1.519 10 residues pruned to eliminate duplicates Z: 6 6.657 1.751 0.473 0.628 0.800 0.800 CA 1.279 Z: 6 4.458 1.629 0.341 0.400 0.800 0.600 N 1.268 Z: 22 15.006 1.833 0.565 0.463 0.857 0.571 CA 1.383 22 residues pruned to eliminate duplicates Z: 8 12.305 2.129 0.884 0.369 0.857 0.429 CB 1.557 8 residues pruned to eliminate duplicates Z: 11 6.514 1.810 -0.178 0.739 0.900 0.800 CB 1.241 11 residues pruned to eliminate duplicates Z: 17 20.371 2.027 0.982 0.492 0.938 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 11 5.414 1.644 0.053 0.367 1.000 0.600 CB 1.141 10 residues pruned to eliminate duplicates Z: 8 7.506 2.023 0.340 0.364 0.857 0.714 CA 1.413 8 residues pruned to eliminate duplicates Z: 60 46.570 2.113 0.918 0.556 0.898 0.661 CA 1.577 60 residues pruned to eliminate duplicates Z: 19 44.262 2.334 1.136 0.771 0.944 0.722 CA 1.743 19 residues pruned to eliminate duplicates Z: 20 19.377 2.027 0.823 0.442 0.842 0.632 CB 1.516 20 residues pruned to eliminate duplicates Z: 8 14.156 1.812 0.562 0.835 1.000 0.429 CA 1.415 8 residues pruned to eliminate duplicates Z: 19 22.217 2.120 1.079 0.421 0.833 0.556 CB 1.547 19 residues pruned to eliminate duplicates Z: 43 19.151 1.844 0.545 0.493 0.857 0.571 CB 1.219 43 residues pruned to eliminate duplicates Z: 12 14.701 2.018 0.784 0.814 0.818 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 23 33.814 2.101 0.907 0.901 0.955 0.773 CA 1.345 23 residues pruned to eliminate duplicates Z: 23 14.314 1.859 0.406 0.625 0.909 0.682 CB 1.141 23 residues pruned to eliminate duplicates Z: 9 11.720 1.984 0.705 0.410 0.875 0.500 CA 1.538 9 residues pruned to eliminate duplicates Z: 22 22.439 2.013 0.833 0.602 0.952 0.619 CB 1.265 22 residues pruned to eliminate duplicates Z: 44 38.508 2.092 1.052 0.501 0.884 0.605 CA 1.546 44 residues pruned to eliminate duplicates Z: 12 5.164 1.732 0.125 0.497 0.818 0.364 CB 0.980 12 residues pruned to eliminate duplicates Z: 36 25.307 2.002 0.925 0.598 0.829 0.600 CB 1.220 36 residues pruned to eliminate duplicates Z: 9 4.875 1.580 0.231 0.480 0.875 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 35 25.490 2.067 0.758 0.504 0.882 0.559 CB 1.359 36 residues pruned to eliminate duplicates Z: 22 26.372 2.054 0.975 0.509 0.857 0.714 CB 1.640 22 residues pruned to eliminate duplicates Z: 6 3.667 1.652 0.054 0.471 1.000 0.600 CB 0.970 Z: 7 3.600 1.508 0.342 0.391 0.667 0.500 O 1.222 Z: 31 31.731 2.191 1.071 0.467 0.900 0.667 CB 1.467 31 residues pruned to eliminate duplicates Z: 34 26.330 1.933 0.858 0.632 0.909 0.636 CB 1.240 42 residues pruned to eliminate duplicates Z: 57 55.268 2.193 0.982 0.579 0.946 0.679 CB 1.664 57 residues pruned to eliminate duplicates Z: 20 20.299 1.964 0.598 0.520 1.000 0.789 CA 1.455 20 residues pruned to eliminate duplicates Z: 20 25.435 2.026 0.847 0.574 0.947 0.737 CA 1.533 20 residues pruned to eliminate duplicates Z: 9 8.198 1.571 0.519 0.480 0.875 0.750 O 1.417 9 residues pruned to eliminate duplicates Z: 7 7.053 1.483 0.265 0.801 1.000 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 3.719 1.109 0.491 0.553 1.000 0.600 CB 0.955 Z: 12 20.613 2.017 0.529 0.842 1.000 0.818 CB 1.502 12 residues pruned to eliminate duplicates Z: 68 65.369 2.189 1.115 0.553 0.985 0.687 CA 1.663 74 residues pruned to eliminate duplicates Z: 10 9.348 2.090 0.382 0.345 0.889 0.556 CB 1.437 10 residues pruned to eliminate duplicates Z: 46 47.610 2.219 1.065 0.607 0.933 0.667 CB 1.498 46 residues pruned to eliminate duplicates Z: 8 10.519 2.011 0.464 0.750 0.857 0.714 CA 1.260 8 residues pruned to eliminate duplicates Z: 11 18.403 2.097 0.853 0.880 0.800 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 22 32.165 2.062 0.857 0.872 0.952 0.667 CA 1.403 22 residues pruned to eliminate duplicates Z: 21 27.405 2.100 0.915 0.518 0.900 0.900 CA 1.663 21 residues pruned to eliminate duplicates Z: 6 5.267 1.577 0.403 0.637 1.000 0.800 CA 0.937 6 residues pruned to eliminate duplicates Z: 12 14.743 2.037 0.861 0.313 0.909 0.818 CB 1.586 12 residues pruned to eliminate duplicates Z: 6 3.049 1.663 0.431 0.297 0.600 0.600 N 1.198 Z: 9 18.247 1.960 0.789 0.774 1.000 0.625 CA 1.445 9 residues pruned to eliminate duplicates Z: 6 7.933 1.835 0.047 0.631 1.000 0.800 CB 1.632 4 residues pruned to eliminate duplicates Z: 8 4.926 1.592 0.519 0.321 0.857 0.571 O 1.094 6 residues pruned to eliminate duplicates Z: 15 19.451 1.902 1.024 0.566 0.929 0.786 CB 1.364 15 residues pruned to eliminate duplicates Z: 55 46.728 2.164 0.970 0.541 0.907 0.556 CB 1.579 55 residues pruned to eliminate duplicates 6 1.584 1.315 0.132 0.298 0.600 0.400 CB 0.994 ? Z: 6 2.857 1.679 0.650 0.317 0.600 0.200 CA 0.941 Z: 21 23.445 2.063 0.687 0.551 0.950 0.500 CB 1.509 19 residues pruned to eliminate duplicates Z: 14 18.446 2.226 0.666 0.490 0.923 0.692 CA 1.510 14 residues pruned to eliminate duplicates Z: 10 7.747 1.781 0.617 0.505 0.778 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 20 35.703 2.179 1.078 0.568 1.000 0.895 CA 1.693 20 residues pruned to eliminate duplicates Z: 14 21.245 2.069 0.925 0.576 0.923 0.692 CB 1.490 14 residues pruned to eliminate duplicates Z: 69 46.772 2.106 1.121 0.538 0.868 0.500 CB 1.409 69 residues pruned to eliminate duplicates Z: 47 47.885 2.209 1.039 0.591 0.935 0.674 CB 1.537 47 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 221 B: 84 CC for partial structure against native data = 42.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.657, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.791, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.815, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.848, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.850, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.851, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.850, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1574 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 370 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 23.486 2.185 0.251 0.891 0.957 0.783 CA 1.346 B: 22 34.583 2.391 0.433 0.904 0.952 0.810 CA 1.648 24 residues pruned to eliminate duplicates C: 22 46.680 2.354 0.800 0.925 1.000 0.667 CA 1.687 22 residues pruned to eliminate duplicates D: 23 29.297 2.281 0.319 0.905 1.000 0.864 CA 1.478 22 residues pruned to eliminate duplicates E: 22 35.303 2.401 0.386 0.905 0.952 0.667 CA 1.729 22 residues pruned to eliminate duplicates F: 25 41.722 2.254 0.659 0.913 1.000 0.875 CA 1.612 23 residues pruned to eliminate duplicates G: 24 40.389 2.211 0.766 0.924 1.000 0.913 CA 1.516 H: 23 36.735 2.253 0.790 0.851 0.909 0.409 CA 1.581 23 residues pruned to eliminate duplicates I: 21 47.973 2.493 0.718 0.932 0.950 0.650 CA 1.841 24 residues pruned to eliminate duplicates J: 19 43.545 2.259 0.827 0.936 1.000 0.833 CA 1.732 17 residues pruned to eliminate duplicates K: 23 46.763 2.236 1.012 0.932 1.000 0.727 CA 1.547 24 residues pruned to eliminate duplicates L: 29 37.610 2.166 1.103 0.546 0.893 0.714 CB 1.671 M: 24 42.992 2.289 0.682 0.928 0.957 0.696 CA 1.705 24 residues pruned to eliminate duplicates N: 24 51.061 2.282 0.864 0.916 1.000 0.739 CA 1.768 24 residues pruned to eliminate duplicates O: 77 67.735 2.286 1.043 0.518 0.961 0.645 CB 1.701 24 residues pruned to eliminate duplicates P: 29 41.357 2.211 1.165 0.542 0.929 0.679 CA 1.688 29 residues pruned to eliminate duplicates Q: 20 52.589 2.402 1.125 0.925 1.000 0.684 CA 1.659 22 residues pruned to eliminate duplicates R: 23 40.975 2.227 0.715 0.904 1.000 0.727 CA 1.628 23 residues pruned to eliminate duplicates S: 52 54.727 2.306 0.880 0.581 0.941 0.706 CA 1.737 54 residues pruned to eliminate duplicates T: 109 73.906 2.283 0.949 0.524 0.944 0.593 CA 1.654 75 residues pruned to eliminate duplicates U: 23 42.372 2.237 0.829 0.917 1.000 0.773 CA 1.558 23 residues pruned to eliminate duplicates V: 23 43.129 2.230 0.915 0.931 1.000 0.773 CA 1.505 23 residues pruned to eliminate duplicates W: 30 38.102 2.096 1.291 0.539 0.897 0.690 CA 1.581 30 residues pruned to eliminate duplicates X: 47 55.219 2.320 0.990 0.594 0.978 0.739 CB 1.649 21 residues pruned to eliminate duplicates Y: 51 53.138 2.309 0.877 0.568 0.940 0.760 CA 1.728 51 residues pruned to eliminate duplicates Z: 49 45.313 2.123 0.977 0.503 0.958 0.562 CB 1.621 29 residues pruned to eliminate duplicates Z: 70 44.112 2.086 0.804 0.536 0.928 0.681 CB 1.470 49 residues pruned to eliminate duplicates Z: 22 40.314 2.444 0.562 0.925 0.952 0.810 CA 1.698 22 residues pruned to eliminate duplicates Z: 70 52.836 2.218 0.951 0.537 0.928 0.594 CB 1.528 23 residues pruned to eliminate duplicates Z: 22 34.276 2.291 0.577 0.918 1.000 1.000 CA 1.461 22 residues pruned to eliminate duplicates Z: 49 45.865 2.251 0.891 0.568 0.938 0.667 CB 1.554 49 residues pruned to eliminate duplicates Z: 22 46.799 2.401 0.847 0.921 0.952 0.667 CA 1.702 22 residues pruned to eliminate duplicates Z: 10 18.947 2.066 0.898 0.800 0.889 0.556 CA 1.394 10 residues pruned to eliminate duplicates Z: 76 69.716 2.301 0.985 0.553 0.947 0.627 CA 1.768 76 residues pruned to eliminate duplicates Z: 22 35.269 2.310 0.685 0.921 1.000 0.714 CA 1.392 22 residues pruned to eliminate duplicates Z: 24 27.041 2.111 0.836 0.504 0.913 0.652 CB 1.588 24 residues pruned to eliminate duplicates Z: 13 14.729 2.101 0.613 0.492 0.833 0.500 CA 1.518 13 residues pruned to eliminate duplicates Z: 44 47.518 2.284 1.200 0.485 0.930 0.558 CB 1.574 44 residues pruned to eliminate duplicates Z: 49 46.225 2.249 0.984 0.552 0.896 0.604 CB 1.586 49 residues pruned to eliminate duplicates Z: 23 49.032 2.339 0.848 0.909 1.000 0.727 CA 1.717 23 residues pruned to eliminate duplicates Z: 22 38.685 2.255 0.692 0.920 1.000 0.905 CA 1.557 22 residues pruned to eliminate duplicates Z: 10 14.029 1.846 0.763 0.760 1.000 0.556 CA 1.140 Z: 31 36.277 2.206 1.150 0.518 0.900 0.700 CA 1.525 31 residues pruned to eliminate duplicates Z: 109 64.013 2.223 0.917 0.483 0.898 0.583 CB 1.637 109 residues pruned to eliminate duplicates Z: 21 44.449 2.442 0.720 0.917 0.950 0.800 CA 1.758 21 residues pruned to eliminate duplicates Z: 21 47.683 2.424 0.702 0.909 1.000 0.600 CA 1.835 21 residues pruned to eliminate duplicates Z: 12 23.103 2.203 0.736 0.890 0.909 0.727 CB 1.441 15 residues pruned to eliminate duplicates Z: 73 48.785 2.159 0.935 0.503 0.917 0.611 CB 1.496 73 residues pruned to eliminate duplicates Z: 69 59.844 2.308 0.848 0.545 0.941 0.662 CA 1.729 69 residues pruned to eliminate duplicates Z: 39 40.402 2.295 1.025 0.452 0.921 0.605 CA 1.609 39 residues pruned to eliminate duplicates Z: 24 43.230 2.187 1.021 0.924 0.957 0.652 CA 1.497 24 residues pruned to eliminate duplicates Z: 22 23.341 2.064 0.698 0.650 0.905 0.714 CB 1.396 22 residues pruned to eliminate duplicates Z: 12 15.382 2.009 0.479 0.603 1.000 0.818 CB 1.416 Z: 11 15.335 1.947 0.506 0.765 1.000 0.500 CA 1.307 11 residues pruned to eliminate duplicates Z: 6 14.600 2.181 0.604 0.830 1.000 0.600 CB 1.403 6 residues pruned to eliminate duplicates Z: 10 15.954 2.084 0.430 0.848 1.000 0.556 CA 1.323 10 residues pruned to eliminate duplicates Z: 37 48.614 2.341 1.241 0.473 0.917 0.500 CA 1.732 37 residues pruned to eliminate duplicates Z: 24 26.595 2.122 1.125 0.434 0.913 0.522 CB 1.442 24 residues pruned to eliminate duplicates Z: 27 47.558 2.338 1.306 0.601 0.923 0.769 CA 1.703 27 residues pruned to eliminate duplicates Z: 26 20.431 1.911 0.693 0.564 0.880 0.640 CB 1.348 26 residues pruned to eliminate duplicates Z: 23 46.500 2.217 1.106 0.925 1.000 0.818 CA 1.490 23 residues pruned to eliminate duplicates Z: 20 22.040 2.046 1.041 0.501 0.842 0.579 CA 1.437 11 residues pruned to eliminate duplicates Z: 21 33.625 2.189 1.160 0.578 0.900 0.600 CA 1.639 21 residues pruned to eliminate duplicates Z: 23 50.642 2.323 0.895 0.910 1.000 0.500 CA 1.739 23 residues pruned to eliminate duplicates Z: 14 25.182 2.115 1.193 0.581 0.923 0.615 CB 1.509 14 residues pruned to eliminate duplicates Z: 33 35.976 2.102 1.121 0.518 0.906 0.562 CB 1.546 33 residues pruned to eliminate duplicates Z: 10 13.227 1.844 0.454 0.766 1.000 0.556 CA 1.299 10 residues pruned to eliminate duplicates Z: 19 19.371 1.984 0.812 0.509 0.833 0.444 CB 1.510 19 residues pruned to eliminate duplicates Z: 38 32.415 2.123 0.957 0.459 0.865 0.568 CB 1.546 28 residues pruned to eliminate duplicates Z: 13 19.488 2.021 0.612 0.864 1.000 0.833 CA 1.266 13 residues pruned to eliminate duplicates Z: 9 18.578 2.157 0.468 0.864 1.000 0.250 CA 1.521 9 residues pruned to eliminate duplicates Z: 12 23.906 2.093 0.764 0.889 1.000 0.727 CB 1.405 12 residues pruned to eliminate duplicates Z: 13 25.298 2.033 0.844 0.878 1.000 0.667 CA 1.413 17 residues pruned to eliminate duplicates Z: 36 45.512 2.352 1.091 0.447 0.943 0.657 CA 1.753 36 residues pruned to eliminate duplicates Z: 114 66.873 2.267 0.820 0.491 0.912 0.575 CA 1.688 114 residues pruned to eliminate duplicates Z: 32 35.234 2.278 0.941 0.440 0.903 0.581 CA 1.686 32 residues pruned to eliminate duplicates Z: 29 20.196 1.940 0.848 0.428 0.857 0.607 CB 1.338 30 residues pruned to eliminate duplicates Z: 30 41.428 2.150 1.220 0.519 0.966 0.690 CB 1.639 30 residues pruned to eliminate duplicates Z: 45 49.732 2.237 0.823 0.558 0.977 0.545 CA 1.778 45 residues pruned to eliminate duplicates Z: 24 45.378 2.173 1.077 0.935 1.000 0.696 CA 1.461 24 residues pruned to eliminate duplicates Z: 90 63.882 2.240 0.998 0.523 0.910 0.663 CB 1.625 90 residues pruned to eliminate duplicates Z: 68 61.172 2.301 0.824 0.563 0.970 0.701 CA 1.727 68 residues pruned to eliminate duplicates Z: 21 20.410 2.081 0.643 0.527 0.850 0.500 CA 1.529 21 residues pruned to eliminate duplicates Z: 11 14.462 1.673 0.827 0.798 1.000 0.500 CA 1.153 11 residues pruned to eliminate duplicates Z: 32 37.737 2.189 1.101 0.494 0.935 0.452 CB 1.584 32 residues pruned to eliminate duplicates Z: 24 46.390 2.198 1.093 0.904 0.957 0.609 CA 1.565 24 residues pruned to eliminate duplicates Z: 12 17.848 2.187 0.526 0.847 0.909 0.727 CB 1.317 12 residues pruned to eliminate duplicates Z: 13 28.734 2.049 1.002 0.890 1.000 0.750 CA 1.455 13 residues pruned to eliminate duplicates Z: 13 26.772 2.103 0.840 0.879 1.000 0.750 CA 1.448 13 residues pruned to eliminate duplicates Z: 67 49.217 2.307 0.653 0.532 0.939 0.682 CA 1.639 67 residues pruned to eliminate duplicates Z: 9 10.181 1.927 1.118 0.205 0.875 0.500 CA 1.428 9 residues pruned to eliminate duplicates Z: 10 15.860 1.847 0.878 0.753 1.000 0.556 CA 1.217 10 residues pruned to eliminate duplicates Z: 54 47.172 2.243 0.719 0.566 0.962 0.698 CA 1.638 54 residues pruned to eliminate duplicates Z: 10 3.201 1.571 0.536 0.270 0.556 0.333 C 1.034 10 residues pruned to eliminate duplicates Z: 12 4.928 1.733 0.032 0.499 0.818 0.545 CB 1.016 Z: 20 25.341 2.205 0.893 0.451 0.947 0.632 CB 1.545 20 residues pruned to eliminate duplicates Z: 78 54.252 2.158 0.900 0.542 0.896 0.636 CB 1.615 78 residues pruned to eliminate duplicates Z: 50 54.959 2.328 0.856 0.599 0.939 0.694 CB 1.762 50 residues pruned to eliminate duplicates Z: 7 10.429 1.711 0.941 0.806 1.000 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 19 20.893 2.106 0.649 0.566 0.833 0.611 CA 1.596 19 residues pruned to eliminate duplicates Z: 28 20.779 1.865 0.746 0.538 0.852 0.630 CB 1.388 27 residues pruned to eliminate duplicates Z: 10 9.683 1.794 0.023 0.745 0.889 0.778 N 1.590 Z: 9 10.335 2.044 0.767 0.266 0.875 0.625 CA 1.509 9 residues pruned to eliminate duplicates Z: 60 50.373 2.224 1.052 0.500 0.881 0.627 CB 1.631 60 residues pruned to eliminate duplicates Z: 37 41.095 2.266 1.130 0.484 0.889 0.639 CB 1.622 37 residues pruned to eliminate duplicates Z: 23 47.562 2.216 1.014 0.931 1.000 0.727 CA 1.588 23 residues pruned to eliminate duplicates Z: 20 18.081 1.951 0.565 0.677 0.947 0.737 CB 1.218 20 residues pruned to eliminate duplicates Z: 45 32.197 2.091 0.839 0.438 0.886 0.523 CA 1.519 45 residues pruned to eliminate duplicates Z: 11 23.871 2.192 0.800 0.896 1.000 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 10 16.370 2.029 0.526 0.893 1.000 0.778 CB 1.265 10 residues pruned to eliminate duplicates Z: 25 29.923 2.017 0.715 0.885 1.000 0.750 CA 1.276 25 residues pruned to eliminate duplicates Z: 10 14.556 1.846 0.684 0.799 1.000 0.556 CA 1.201 10 residues pruned to eliminate duplicates Z: 72 47.669 2.191 0.931 0.503 0.859 0.606 CB 1.552 69 residues pruned to eliminate duplicates Z: 13 20.979 2.065 0.553 0.875 1.000 0.917 CA 1.374 16 residues pruned to eliminate duplicates Z: 24 44.459 2.180 0.970 0.918 1.000 0.696 CA 1.522 24 residues pruned to eliminate duplicates Z: 74 68.807 2.316 0.923 0.553 0.973 0.685 CA 1.765 74 residues pruned to eliminate duplicates Z: 21 22.864 2.014 0.614 0.701 1.000 0.850 CB 1.310 17 residues pruned to eliminate duplicates Z: 8 5.465 1.924 -0.214 0.409 1.000 0.571 CB 1.503 6 residues pruned to eliminate duplicates Z: 12 26.796 2.179 0.922 0.880 1.000 0.545 CB 1.398 12 residues pruned to eliminate duplicates Z: 48 45.316 2.261 0.849 0.551 0.936 0.596 CB 1.606 48 residues pruned to eliminate duplicates Z: 12 23.770 2.136 0.882 0.862 0.909 0.455 CB 1.439 12 residues pruned to eliminate duplicates Z: 58 47.719 2.234 0.957 0.451 0.912 0.614 CB 1.667 58 residues pruned to eliminate duplicates Z: 52 47.246 2.241 0.953 0.484 0.941 0.588 CA 1.633 52 residues pruned to eliminate duplicates Z: 10 17.262 2.105 0.967 0.749 0.889 0.222 CB 1.252 10 residues pruned to eliminate duplicates Z: 20 61.820 2.405 1.376 0.942 1.000 0.579 CA 1.721 20 residues pruned to eliminate duplicates Z: 11 8.462 1.907 0.512 0.844 0.700 0.400 CB 0.987 11 residues pruned to eliminate duplicates Z: 7 3.569 1.686 -0.184 0.486 1.000 0.833 CB 1.075 7 residues pruned to eliminate duplicates Z: 53 50.429 2.242 0.880 0.542 0.904 0.538 CA 1.763 53 residues pruned to eliminate duplicates Z: 16 37.416 2.448 0.638 0.904 1.000 1.000 CA 1.716 16 residues pruned to eliminate duplicates Z: 12 24.582 2.157 0.759 0.877 1.000 0.818 CA 1.418 12 residues pruned to eliminate duplicates Z: 11 13.218 1.716 0.569 0.840 0.900 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 12 21.311 2.137 0.759 0.861 0.909 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 16 8.070 1.741 -0.109 0.547 1.000 0.533 CB 1.283 14 residues pruned to eliminate duplicates Z: 20 21.786 2.100 0.501 0.720 0.895 0.684 CA 1.452 20 residues pruned to eliminate duplicates Z: 9 9.519 2.048 0.777 0.256 0.875 0.500 CA 1.398 9 residues pruned to eliminate duplicates Z: 12 20.789 2.105 0.475 0.875 1.000 0.818 CA 1.468 12 residues pruned to eliminate duplicates Z: 58 43.994 2.117 0.993 0.520 0.877 0.632 CB 1.544 58 residues pruned to eliminate duplicates Z: 20 14.096 1.960 0.714 0.329 0.842 0.526 CA 1.379 20 residues pruned to eliminate duplicates Z: 6 7.803 1.910 0.381 0.830 1.000 0.800 CB 0.995 6 residues pruned to eliminate duplicates Z: 23 27.156 2.114 0.915 0.521 0.864 0.591 CA 1.622 23 residues pruned to eliminate duplicates Z: 10 6.585 1.907 -0.151 0.609 0.778 0.667 C 1.571 Z: 22 42.598 2.405 0.773 0.933 0.905 0.571 CA 1.681 22 residues pruned to eliminate duplicates Z: 29 38.287 2.163 1.140 0.577 0.893 0.607 CB 1.624 29 residues pruned to eliminate duplicates Z: 11 5.311 1.666 0.521 0.492 0.800 0.700 CB 0.835 10 residues pruned to eliminate duplicates Z: 72 48.342 2.191 0.891 0.515 0.887 0.592 CB 1.536 72 residues pruned to eliminate duplicates Z: 11 12.375 1.958 0.470 0.470 1.000 0.500 CA 1.402 11 residues pruned to eliminate duplicates Z: 20 20.163 1.990 0.740 0.480 0.895 0.526 CB 1.523 20 residues pruned to eliminate duplicates Z: 20 17.389 2.040 0.520 0.515 0.842 0.526 CB 1.504 20 residues pruned to eliminate duplicates Z: 41 36.842 2.088 1.101 0.475 0.900 0.625 CA 1.514 41 residues pruned to eliminate duplicates Z: 14 13.385 1.956 0.765 0.453 0.923 0.615 CB 1.223 14 residues pruned to eliminate duplicates Z: 48 38.475 2.160 0.908 0.476 0.872 0.596 CB 1.598 48 residues pruned to eliminate duplicates Z: 90 62.793 2.264 0.889 0.509 0.921 0.640 CA 1.674 90 residues pruned to eliminate duplicates Z: 36 23.348 2.020 0.740 0.516 0.800 0.686 CB 1.381 36 residues pruned to eliminate duplicates Z: 22 45.433 2.289 0.913 0.921 1.000 0.905 CB 1.594 22 residues pruned to eliminate duplicates Z: 13 22.443 2.018 0.727 0.847 1.000 0.333 CB 1.380 13 residues pruned to eliminate duplicates Z: 40 19.986 1.916 0.342 0.548 0.897 0.667 CB 1.324 40 residues pruned to eliminate duplicates Z: 20 21.000 2.113 0.546 0.498 0.947 0.632 CA 1.560 20 residues pruned to eliminate duplicates Z: 22 47.691 2.296 1.083 0.917 1.000 0.667 CA 1.536 22 residues pruned to eliminate duplicates Z: 10 12.552 1.768 0.746 0.797 0.889 0.667 CA 1.176 10 residues pruned to eliminate duplicates Z: 53 27.548 1.986 0.630 0.457 0.904 0.577 CB 1.365 47 residues pruned to eliminate duplicates Z: 23 29.353 2.217 0.519 0.873 0.955 0.773 CA 1.418 23 residues pruned to eliminate duplicates Z: 11 12.906 2.105 0.678 0.484 0.800 0.500 CB 1.469 11 residues pruned to eliminate duplicates Z: 36 31.927 2.041 1.019 0.424 0.886 0.600 CA 1.602 36 residues pruned to eliminate duplicates Z: 24 21.245 2.067 0.581 0.550 0.913 0.739 CA 1.414 27 residues pruned to eliminate duplicates Z: 19 11.863 1.924 0.433 0.382 0.889 0.444 CB 1.294 19 residues pruned to eliminate duplicates Z: 7 8.276 2.096 0.818 0.360 0.667 0.667 CA 1.547 7 residues pruned to eliminate duplicates Z: 9 11.422 1.841 0.312 0.829 1.000 0.875 CB 1.258 9 residues pruned to eliminate duplicates Z: 19 18.404 2.098 0.839 0.517 0.778 0.500 CA 1.422 19 residues pruned to eliminate duplicates Z: 10 7.179 1.889 -0.178 0.673 1.000 0.778 CB 1.314 9 residues pruned to eliminate duplicates Z: 9 14.206 2.086 0.487 0.800 1.000 0.625 CA 1.246 9 residues pruned to eliminate duplicates Z: 20 15.813 1.939 0.736 0.465 0.842 0.526 CB 1.326 20 residues pruned to eliminate duplicates Z: 13 21.885 1.989 0.745 0.884 1.000 0.833 CB 1.315 13 residues pruned to eliminate duplicates Z: 35 21.378 1.940 0.660 0.543 0.853 0.647 CB 1.280 34 residues pruned to eliminate duplicates Z: 24 39.703 2.159 0.879 0.913 1.000 0.652 CA 1.445 24 residues pruned to eliminate duplicates Z: 10 5.428 1.697 0.199 0.473 0.889 0.333 CB 1.028 Z: 11 17.226 1.963 0.904 0.579 0.800 0.600 CB 1.689 11 residues pruned to eliminate duplicates Z: 7 5.019 1.816 0.473 0.565 1.000 0.833 CB 0.719 Z: 21 16.104 1.958 0.864 0.423 0.750 0.600 CA 1.426 18 residues pruned to eliminate duplicates Z: 66 53.897 2.209 0.894 0.555 0.923 0.631 CA 1.641 66 residues pruned to eliminate duplicates Z: 21 18.864 2.064 0.919 0.460 0.850 0.550 CA 1.305 20 residues pruned to eliminate duplicates Z: 7 7.025 2.128 0.455 0.806 0.500 0.333 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 8.414 1.769 0.695 0.533 0.833 0.500 CA 1.331 Z: 10 15.802 1.846 0.753 0.774 1.000 0.333 CA 1.277 10 residues pruned to eliminate duplicates Z: 22 24.954 2.128 0.780 0.489 0.952 0.571 CB 1.526 22 residues pruned to eliminate duplicates Z: 8 10.027 1.878 0.172 0.601 1.000 0.714 CB 1.563 10 residues pruned to eliminate duplicates Z: 8 4.845 1.588 0.426 0.578 0.857 0.857 N 0.875 Z: 6 4.978 1.834 0.088 0.453 0.800 0.400 N 1.464 Z: 22 27.913 2.207 0.313 0.914 1.000 0.952 CA 1.487 22 residues pruned to eliminate duplicates Z: 6 3.486 1.915 0.281 0.319 0.800 0.400 CA 0.970 6 residues pruned to eliminate duplicates Z: 12 5.111 1.644 -0.105 0.446 0.818 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 82 60.100 2.275 0.861 0.510 0.938 0.568 CA 1.664 82 residues pruned to eliminate duplicates Z: 8 5.510 1.763 0.220 0.472 0.857 0.714 CB 1.162 Z: 9 17.611 2.048 0.887 0.873 0.875 0.250 CB 1.341 9 residues pruned to eliminate duplicates Z: 20 22.119 2.063 0.707 0.545 0.947 0.421 CA 1.456 20 residues pruned to eliminate duplicates Z: 22 19.104 1.995 0.618 0.647 0.952 0.714 CB 1.182 22 residues pruned to eliminate duplicates Z: 15 21.608 2.051 1.052 0.587 0.929 0.857 CA 1.360 15 residues pruned to eliminate duplicates Z: 38 36.669 2.260 1.026 0.459 0.838 0.514 CA 1.638 38 residues pruned to eliminate duplicates Z: 23 17.743 1.892 0.473 0.630 0.955 0.727 CB 1.258 23 residues pruned to eliminate duplicates Z: 49 58.128 2.332 0.906 0.611 0.979 0.625 CA 1.734 49 residues pruned to eliminate duplicates Z: 18 17.710 2.129 0.475 0.592 0.882 0.647 CA 1.420 18 residues pruned to eliminate duplicates Z: 21 20.755 2.035 0.490 0.592 0.900 0.500 CA 1.557 21 residues pruned to eliminate duplicates Z: 79 71.478 2.260 0.992 0.586 0.974 0.641 CA 1.699 79 residues pruned to eliminate duplicates Z: 6 9.687 1.885 0.505 0.651 1.000 0.600 CB 1.327 6 residues pruned to eliminate duplicates Z: 18 23.783 2.029 0.700 0.789 0.941 0.765 CB 1.378 18 residues pruned to eliminate duplicates Z: 7 9.284 1.950 0.589 0.704 0.833 0.833 CB 1.220 Z: 21 16.212 1.879 0.366 0.552 0.950 0.500 CB 1.414 21 residues pruned to eliminate duplicates Z: 6 5.486 1.816 0.448 0.427 1.000 0.800 CB 1.007 6 residues pruned to eliminate duplicates Z: 44 53.889 2.305 0.945 0.614 0.977 0.628 CB 1.684 44 residues pruned to eliminate duplicates Z: 29 40.733 2.164 1.195 0.586 0.893 0.786 CB 1.671 29 residues pruned to eliminate duplicates Z: 17 18.161 2.065 0.759 0.413 0.938 0.688 CB 1.459 17 residues pruned to eliminate duplicates Z: 13 18.288 2.062 0.406 0.884 1.000 0.917 CA 1.316 13 residues pruned to eliminate duplicates Z: 12 6.336 1.714 0.151 0.483 0.818 0.364 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 3.665 1.832 -0.332 0.792 1.000 1.000 CB 0.947 7 residues pruned to eliminate duplicates Z: 19 21.710 2.115 0.562 0.532 0.889 0.556 CB 1.688 19 residues pruned to eliminate duplicates 8 1.289 1.614 -0.134 0.115 0.857 0.143 CB 0.662 ? 6 1.958 1.278 0.411 0.326 0.600 0.600 N 0.980 ? Z: 6 13.749 1.885 1.195 0.843 1.000 0.800 CA 1.107 6 residues pruned to eliminate duplicates Z: 65 60.188 2.344 0.764 0.560 0.969 0.594 CA 1.772 65 residues pruned to eliminate duplicates Z: 38 47.246 2.327 1.242 0.455 0.946 0.703 CB 1.648 38 residues pruned to eliminate duplicates Z: 78 68.251 2.311 0.967 0.584 0.909 0.584 CA 1.737 78 residues pruned to eliminate duplicates Z: 79 54.429 2.173 0.872 0.513 0.936 0.603 CB 1.599 79 residues pruned to eliminate duplicates Z: 19 28.768 2.164 0.834 0.574 1.000 0.667 CB 1.592 22 residues pruned to eliminate duplicates Z: 23 17.657 2.012 0.603 0.431 0.909 0.545 CB 1.380 23 residues pruned to eliminate duplicates Z: 18 24.480 2.047 1.062 0.463 0.941 0.588 CB 1.552 18 residues pruned to eliminate duplicates Z: 14 29.882 2.118 1.148 0.754 1.000 0.923 CA 1.452 14 residues pruned to eliminate duplicates Z: 68 62.210 2.325 0.813 0.575 0.955 0.672 CA 1.755 68 residues pruned to eliminate duplicates Z: 11 14.362 1.906 0.800 0.417 0.900 0.600 C 1.605 11 residues pruned to eliminate duplicates Z: 17 16.326 2.014 0.967 0.280 0.812 0.438 CA 1.625 17 residues pruned to eliminate duplicates Z: 13 3.301 1.640 -0.119 0.327 0.750 0.333 CB 1.062 6 residues pruned to eliminate duplicates Z: 9 13.544 2.146 0.661 0.408 1.000 0.625 CA 1.479 9 residues pruned to eliminate duplicates Z: 47 35.568 2.146 0.808 0.556 0.891 0.565 CB 1.437 47 residues pruned to eliminate duplicates Z: 13 25.026 2.184 0.984 0.608 1.000 0.750 CB 1.504 13 residues pruned to eliminate duplicates Z: 6 6.158 1.551 0.808 0.296 1.000 0.600 CA 1.234 Z: 12 5.490 1.756 0.193 0.448 0.818 0.545 CB 1.019 12 residues pruned to eliminate duplicates Z: 18 17.238 1.915 0.763 0.459 0.882 0.353 CB 1.463 18 residues pruned to eliminate duplicates Z: 10 8.824 1.731 0.394 0.641 0.889 0.667 CA 1.202 10 residues pruned to eliminate duplicates Z: 30 34.958 2.152 1.176 0.499 0.862 0.655 CB 1.610 30 residues pruned to eliminate duplicates Z: 35 37.495 2.159 1.061 0.516 0.882 0.618 CA 1.612 35 residues pruned to eliminate duplicates Z: 36 32.059 2.094 1.068 0.446 0.857 0.600 CA 1.544 36 residues pruned to eliminate duplicates Z: 9 13.603 2.033 0.804 0.846 0.875 0.625 CA 1.113 9 residues pruned to eliminate duplicates Z: 17 17.351 2.158 0.811 0.419 0.812 0.438 CB 1.487 17 residues pruned to eliminate duplicates Z: 25 15.388 1.804 0.480 0.606 0.917 0.583 CB 1.161 23 residues pruned to eliminate duplicates Z: 14 27.866 2.156 1.109 0.504 1.000 0.769 CB 1.693 14 residues pruned to eliminate duplicates Z: 17 15.541 1.916 0.426 0.581 0.938 0.750 CA 1.403 17 residues pruned to eliminate duplicates Z: 34 23.004 1.923 0.761 0.566 0.848 0.606 CB 1.308 34 residues pruned to eliminate duplicates Z: 7 5.760 1.655 0.209 0.679 0.833 0.833 O 1.196 7 residues pruned to eliminate duplicates Z: 38 41.532 2.297 1.076 0.487 0.892 0.622 CB 1.627 38 residues pruned to eliminate duplicates Z: 26 33.899 2.252 1.081 0.447 0.920 0.640 CA 1.662 26 residues pruned to eliminate duplicates Z: 105 54.455 2.151 0.759 0.494 0.904 0.577 CB 1.570 105 residues pruned to eliminate duplicates Z: 6 3.039 1.489 0.717 0.208 0.800 0.400 N 0.938 Z: 124 70.134 2.220 0.851 0.532 0.919 0.650 CB 1.623 124 residues pruned to eliminate duplicates Z: 19 23.340 2.066 0.912 0.513 0.944 0.778 CB 1.455 19 residues pruned to eliminate duplicates Z: 21 16.917 2.062 0.717 0.458 0.850 0.550 CA 1.312 21 residues pruned to eliminate duplicates Z: 21 14.111 2.068 0.499 0.422 0.800 0.650 CB 1.380 21 residues pruned to eliminate duplicates Z: 48 39.965 2.254 0.845 0.547 0.872 0.745 CB 1.536 48 residues pruned to eliminate duplicates Z: 9 12.041 2.130 0.966 0.310 1.000 0.750 CA 1.255 9 residues pruned to eliminate duplicates Z: 19 29.344 2.138 0.928 0.581 0.944 0.722 CA 1.644 19 residues pruned to eliminate duplicates Z: 43 52.888 2.344 0.867 0.605 0.976 0.619 CA 1.729 43 residues pruned to eliminate duplicates Z: 7 11.046 1.978 0.586 0.480 1.000 0.500 CB 1.467 7 residues pruned to eliminate duplicates Z: 11 6.171 1.806 0.726 0.318 0.700 0.500 CA 1.094 11 residues pruned to eliminate duplicates Z: 59 42.658 2.098 0.951 0.474 0.966 0.603 CA 1.456 59 residues pruned to eliminate duplicates Z: 7 3.063 1.484 0.187 0.419 0.667 0.333 O 1.159 Z: 20 13.630 2.095 0.533 0.351 0.789 0.526 CB 1.449 20 residues pruned to eliminate duplicates Z: 16 18.200 2.163 0.365 0.903 1.000 0.800 CA 1.135 16 residues pruned to eliminate duplicates Z: 19 15.967 2.075 0.413 0.455 0.889 0.333 CB 1.513 19 residues pruned to eliminate duplicates Z: 61 48.115 2.248 0.909 0.490 0.883 0.650 CB 1.655 61 residues pruned to eliminate duplicates Z: 20 35.356 2.179 0.929 0.579 1.000 0.737 CA 1.788 20 residues pruned to eliminate duplicates Z: 9 3.378 1.477 -0.019 0.408 0.750 0.375 N 1.210 Z: 63 49.244 2.232 0.978 0.536 0.871 0.516 CA 1.570 63 residues pruned to eliminate duplicates Z: 25 34.057 2.188 0.574 0.916 1.000 0.792 CA 1.426 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 7.055 1.543 0.794 0.483 0.778 0.444 CA 1.111 10 residues pruned to eliminate duplicates Z: 29 44.285 2.242 1.157 0.529 1.000 0.643 CA 1.683 29 residues pruned to eliminate duplicates Z: 31 34.096 2.168 1.099 0.482 0.900 0.633 CA 1.548 31 residues pruned to eliminate duplicates Z: 31 38.644 2.174 1.157 0.514 0.933 0.633 CA 1.590 31 residues pruned to eliminate duplicates Z: 88 53.199 2.080 0.866 0.524 0.931 0.655 CB 1.541 88 residues pruned to eliminate duplicates Z: 31 25.677 2.056 0.891 0.423 0.867 0.567 CA 1.507 31 residues pruned to eliminate duplicates Z: 50 42.901 2.107 0.933 0.541 0.959 0.714 CA 1.507 50 residues pruned to eliminate duplicates Z: 31 35.986 2.174 1.111 0.519 0.933 0.667 CA 1.505 31 residues pruned to eliminate duplicates Z: 32 36.671 2.181 1.179 0.513 0.871 0.613 CA 1.570 32 residues pruned to eliminate duplicates Z: 30 37.860 2.192 1.170 0.539 0.897 0.724 CA 1.586 30 residues pruned to eliminate duplicates Z: 73 48.101 2.059 0.812 0.541 0.958 0.625 CB 1.523 73 residues pruned to eliminate duplicates Z: 71 41.146 2.068 0.829 0.520 0.871 0.686 CB 1.463 71 residues pruned to eliminate duplicates Z: 51 33.095 2.062 0.907 0.423 0.860 0.520 CA 1.500 51 residues pruned to eliminate duplicates Z: 26 33.776 2.167 1.222 0.493 0.880 0.600 CA 1.606 26 residues pruned to eliminate duplicates Z: 29 45.262 2.234 1.269 0.571 0.964 0.714 CA 1.634 29 residues pruned to eliminate duplicates Z: 35 34.283 2.102 1.007 0.456 0.941 0.559 CA 1.549 35 residues pruned to eliminate duplicates Z: 30 38.947 2.211 1.176 0.498 0.931 0.621 CA 1.618 30 residues pruned to eliminate duplicates Z: 23 23.985 2.065 0.951 0.486 0.955 0.591 CB 1.348 23 residues pruned to eliminate duplicates Z: 31 36.760 2.182 1.146 0.522 0.900 0.667 CA 1.559 31 residues pruned to eliminate duplicates Z: 39 31.754 2.055 0.967 0.443 0.895 0.632 CA 1.510 39 residues pruned to eliminate duplicates Z: 29 42.778 2.199 1.202 0.561 0.964 0.714 CA 1.631 29 residues pruned to eliminate duplicates Z: 31 31.581 2.141 1.012 0.530 0.867 0.567 CA 1.499 31 residues pruned to eliminate duplicates Z: 30 39.922 2.188 1.148 0.515 0.966 0.621 CA 1.610 30 residues pruned to eliminate duplicates Z: 31 35.996 2.182 1.091 0.575 0.900 0.667 CA 1.490 31 residues pruned to eliminate duplicates Z: 32 35.495 2.157 1.023 0.529 0.935 0.742 CA 1.518 32 residues pruned to eliminate duplicates Z: 20 18.998 1.862 0.923 0.450 1.000 0.632 CB 1.282 20 residues pruned to eliminate duplicates Z: 40 34.066 2.102 0.975 0.432 0.949 0.692 CA 1.486 40 residues pruned to eliminate duplicates Z: 38 32.575 2.107 0.839 0.421 0.919 0.676 CA 1.633 38 residues pruned to eliminate duplicates Z: 21 17.960 1.956 0.548 0.430 0.950 0.600 CB 1.502 21 residues pruned to eliminate duplicates Z: 36 38.029 2.150 1.078 0.468 0.943 0.600 CA 1.576 36 residues pruned to eliminate duplicates Z: 14 14.652 2.080 0.514 0.397 1.000 0.538 CA 1.439 14 residues pruned to eliminate duplicates Z: 20 19.196 1.984 0.586 0.519 0.947 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 9 9.541 1.966 0.595 0.312 0.875 0.375 CB 1.514 9 residues pruned to eliminate duplicates Z: 56 30.692 2.057 0.599 0.506 0.873 0.509 CB 1.432 56 residues pruned to eliminate duplicates Z: 42 23.238 1.964 0.473 0.502 0.902 0.610 CB 1.387 44 residues pruned to eliminate duplicates Z: 6 4.228 1.799 0.303 0.316 0.800 0.000 N 1.236 6 residues pruned to eliminate duplicates Z: 19 14.234 1.995 0.549 0.362 0.833 0.500 CA 1.513 19 residues pruned to eliminate duplicates Z: 50 38.529 2.097 0.869 0.443 0.939 0.592 CA 1.586 50 residues pruned to eliminate duplicates Z: 53 36.046 2.051 0.849 0.447 0.904 0.654 CB 1.540 53 residues pruned to eliminate duplicates Z: 19 19.376 2.061 0.635 0.466 0.889 0.611 CB 1.579 19 residues pruned to eliminate duplicates Z: 20 15.683 1.929 0.597 0.393 0.947 0.474 CB 1.380 20 residues pruned to eliminate duplicates Z: 42 26.801 2.000 0.712 0.543 0.902 0.659 CB 1.299 42 residues pruned to eliminate duplicates Z: 47 24.745 1.988 0.634 0.472 0.870 0.500 CB 1.328 47 residues pruned to eliminate duplicates Z: 41 28.450 2.007 0.656 0.552 0.950 0.575 CB 1.354 41 residues pruned to eliminate duplicates Z: 42 28.589 1.989 0.766 0.547 0.927 0.634 CB 1.309 42 residues pruned to eliminate duplicates Z: 10 20.600 2.033 1.036 0.664 0.889 0.667 CA 1.604 10 residues pruned to eliminate duplicates Z: 38 21.784 1.900 0.582 0.473 0.919 0.568 CB 1.332 38 residues pruned to eliminate duplicates Z: 58 33.756 2.056 0.701 0.499 0.895 0.474 CB 1.431 58 residues pruned to eliminate duplicates Z: 41 24.406 1.931 0.505 0.513 0.925 0.575 CB 1.418 41 residues pruned to eliminate duplicates Z: 35 22.968 1.970 0.661 0.532 0.853 0.588 CB 1.368 43 residues pruned to eliminate duplicates Z: 6 5.032 1.627 0.392 0.359 1.000 0.600 CA 1.157 6 residues pruned to eliminate duplicates Z: 22 17.759 1.997 0.541 0.596 0.905 0.714 CB 1.270 22 residues pruned to eliminate duplicates Z: 23 16.052 1.946 0.439 0.602 0.864 0.682 CB 1.283 23 residues pruned to eliminate duplicates Z: 23 20.866 1.984 0.603 0.683 0.909 0.773 CB 1.302 23 residues pruned to eliminate duplicates Z: 22 24.944 2.008 0.780 0.668 1.000 0.762 CB 1.304 22 residues pruned to eliminate duplicates Z: 21 23.978 2.045 0.777 0.666 1.000 0.700 CB 1.265 21 residues pruned to eliminate duplicates Z: 22 19.472 1.947 0.717 0.645 0.905 0.714 CB 1.227 22 residues pruned to eliminate duplicates Z: 22 22.311 2.008 0.831 0.685 0.905 0.667 CB 1.235 22 residues pruned to eliminate duplicates Z: 21 23.583 2.056 0.791 0.687 1.000 0.550 CB 1.207 21 residues pruned to eliminate duplicates Z: 22 19.757 1.950 0.750 0.639 0.905 0.762 CB 1.225 22 residues pruned to eliminate duplicates Z: 19 21.405 1.983 0.773 0.760 0.889 0.667 CB 1.281 19 residues pruned to eliminate duplicates Z: 22 21.691 1.993 0.701 0.724 0.952 0.619 CB 1.198 22 residues pruned to eliminate duplicates Z: 22 25.046 1.992 0.793 0.723 1.000 0.714 CB 1.251 22 residues pruned to eliminate duplicates Z: 26 20.327 1.889 0.637 0.596 0.960 0.800 CB 1.250 26 residues pruned to eliminate duplicates Z: 8 4.978 1.823 0.368 0.211 0.857 0.714 CB 1.238 8 residues pruned to eliminate duplicates Z: 9 5.111 1.810 0.359 0.183 0.875 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 34 29.801 1.943 0.910 0.613 0.879 0.545 CB 1.429 34 residues pruned to eliminate duplicates Z: 33 27.676 2.002 0.705 0.631 0.906 0.625 CB 1.398 33 residues pruned to eliminate duplicates Z: 32 30.627 2.047 0.638 0.681 0.968 0.677 CB 1.435 32 residues pruned to eliminate duplicates Z: 16 17.424 1.914 0.744 0.516 1.000 0.533 CA 1.326 16 residues pruned to eliminate duplicates Z: 19 22.838 2.124 0.850 0.504 0.889 0.500 CA 1.536 19 residues pruned to eliminate duplicates Z: 18 28.531 2.163 1.004 0.539 1.000 0.294 CA 1.538 18 residues pruned to eliminate duplicates Z: 18 25.418 2.146 1.077 0.526 0.941 0.412 CA 1.432 18 residues pruned to eliminate duplicates Z: 19 21.784 2.141 0.760 0.538 0.889 0.389 CA 1.477 19 residues pruned to eliminate duplicates Z: 19 25.389 2.152 0.741 0.562 0.944 0.167 CA 1.592 19 residues pruned to eliminate duplicates Z: 18 26.536 2.195 0.886 0.551 1.000 0.471 CA 1.479 18 residues pruned to eliminate duplicates Z: 18 21.098 2.136 0.782 0.519 0.941 0.647 CA 1.402 18 residues pruned to eliminate duplicates Z: 91 58.555 2.234 0.816 0.494 0.911 0.556 CB 1.680 91 residues pruned to eliminate duplicates Z: 87 62.908 2.288 0.818 0.523 0.953 0.628 CA 1.672 87 residues pruned to eliminate duplicates Z: 57 50.419 2.274 0.820 0.552 0.911 0.554 CA 1.700 57 residues pruned to eliminate duplicates Z: 86 65.467 2.298 0.898 0.524 0.929 0.588 CA 1.710 86 residues pruned to eliminate duplicates Z: 75 59.846 2.267 0.969 0.501 0.905 0.541 CB 1.720 75 residues pruned to eliminate duplicates Z: 68 61.752 2.331 0.838 0.540 0.955 0.612 CA 1.773 68 residues pruned to eliminate duplicates Z: 20 22.753 2.233 0.844 0.374 0.895 0.579 CA 1.621 20 residues pruned to eliminate duplicates Z: 23 18.113 2.105 0.638 0.321 0.909 0.636 CB 1.500 23 residues pruned to eliminate duplicates Z: 32 29.803 2.176 0.904 0.385 0.968 0.516 CA 1.509 32 residues pruned to eliminate duplicates Z: 70 54.795 2.288 0.805 0.528 0.899 0.565 CA 1.730 70 residues pruned to eliminate duplicates Z: 60 52.272 2.308 0.866 0.527 0.915 0.542 CA 1.681 60 residues pruned to eliminate duplicates Z: 73 54.823 2.308 0.804 0.526 0.889 0.639 CA 1.702 73 residues pruned to eliminate duplicates Z: 71 57.024 2.292 0.831 0.531 0.914 0.629 CA 1.723 71 residues pruned to eliminate duplicates Z: 71 60.073 2.287 0.917 0.541 0.900 0.571 CA 1.748 71 residues pruned to eliminate duplicates Z: 70 58.637 2.313 0.855 0.534 0.928 0.623 CA 1.715 70 residues pruned to eliminate duplicates Z: 78 54.412 2.228 0.868 0.505 0.922 0.597 CA 1.607 78 residues pruned to eliminate duplicates Z: 115 74.440 2.273 0.963 0.524 0.912 0.579 CA 1.672 115 residues pruned to eliminate duplicates Z: 86 60.341 2.286 0.859 0.515 0.918 0.659 CA 1.653 86 residues pruned to eliminate duplicates Z: 71 50.036 2.274 0.696 0.546 0.900 0.629 CA 1.648 71 residues pruned to eliminate duplicates Z: 69 52.816 2.263 0.733 0.536 0.941 0.676 CA 1.675 69 residues pruned to eliminate duplicates Z: 69 61.363 2.308 0.851 0.552 0.941 0.588 CA 1.759 69 residues pruned to eliminate duplicates Z: 93 63.318 2.294 0.875 0.505 0.924 0.674 CA 1.652 93 residues pruned to eliminate duplicates Z: 87 63.834 2.275 0.926 0.538 0.919 0.628 CA 1.647 87 residues pruned to eliminate duplicates Z: 51 53.016 2.307 0.781 0.590 0.960 0.700 CA 1.744 51 residues pruned to eliminate duplicates Z: 63 53.185 2.255 0.850 0.522 0.935 0.629 CA 1.694 63 residues pruned to eliminate duplicates Z: 58 46.397 2.253 0.750 0.524 0.912 0.649 CA 1.670 58 residues pruned to eliminate duplicates Z: 49 56.637 2.354 0.864 0.611 0.938 0.708 CA 1.789 49 residues pruned to eliminate duplicates Z: 51 57.825 2.322 0.892 0.592 0.960 0.660 CA 1.775 51 residues pruned to eliminate duplicates Z: 70 62.739 2.331 0.874 0.545 0.942 0.696 CA 1.755 70 residues pruned to eliminate duplicates Z: 74 63.496 2.307 0.866 0.562 0.932 0.589 CB 1.744 74 residues pruned to eliminate duplicates Z: 82 72.512 2.299 0.949 0.548 0.963 0.630 CA 1.782 82 residues pruned to eliminate duplicates Z: 50 55.569 2.317 0.813 0.608 0.939 0.633 CA 1.816 50 residues pruned to eliminate duplicates Z: 72 56.055 2.288 0.793 0.504 0.930 0.620 CA 1.738 72 residues pruned to eliminate duplicates Z: 52 56.548 2.288 0.882 0.580 0.980 0.686 CA 1.737 52 residues pruned to eliminate duplicates Z: 52 55.749 2.285 0.903 0.595 0.961 0.667 CA 1.707 52 residues pruned to eliminate duplicates Z: 42 56.923 2.329 0.995 0.600 0.976 0.659 CA 1.782 42 residues pruned to eliminate duplicates Z: 31 38.775 2.327 0.751 0.620 0.933 0.700 CA 1.663 31 residues pruned to eliminate duplicates Z: 112 76.327 2.267 0.979 0.566 0.901 0.703 CB 1.681 115 residues pruned to eliminate duplicates Z: 23 37.083 2.290 0.669 0.891 1.000 0.500 CA 1.487 23 residues pruned to eliminate duplicates Z: 130 71.156 2.224 0.831 0.525 0.915 0.636 CB 1.641 130 residues pruned to eliminate duplicates Z: 73 66.152 2.322 0.984 0.563 0.931 0.667 CA 1.711 73 residues pruned to eliminate duplicates Z: 112 71.927 2.259 0.888 0.545 0.928 0.577 CB 1.651 112 residues pruned to eliminate duplicates Z: 68 59.095 2.323 0.828 0.522 0.940 0.642 CA 1.768 68 residues pruned to eliminate duplicates Z: 153 75.291 2.241 0.868 0.500 0.901 0.612 CB 1.619 152 residues pruned to eliminate duplicates Z: 22 51.926 2.491 1.045 0.817 0.952 0.476 CA 1.773 22 residues pruned to eliminate duplicates Z: 50 57.621 2.347 0.836 0.594 0.980 0.633 CA 1.783 50 residues pruned to eliminate duplicates Z: 54 50.691 2.288 0.846 0.566 0.906 0.642 CA 1.707 54 residues pruned to eliminate duplicates Z: 68 67.011 2.354 0.914 0.563 0.970 0.672 CA 1.762 68 residues pruned to eliminate duplicates Z: 82 55.268 2.215 0.792 0.487 0.938 0.617 CA 1.669 149 residues pruned to eliminate duplicates Z: 51 59.538 2.324 0.870 0.606 1.000 0.760 CA 1.751 51 residues pruned to eliminate duplicates Z: 45 51.311 2.307 0.922 0.602 0.955 0.636 CA 1.659 45 residues pruned to eliminate duplicates Z: 21 35.662 2.207 1.013 0.583 0.950 0.700 CA 1.745 21 residues pruned to eliminate duplicates Z: 70 63.435 2.322 0.888 0.569 0.942 0.638 CA 1.731 70 residues pruned to eliminate duplicates Z: 22 27.649 2.145 0.798 0.518 0.905 0.762 CA 1.698 22 residues pruned to eliminate duplicates Z: 69 49.621 2.225 0.750 0.498 0.926 0.618 CB 1.672 69 residues pruned to eliminate duplicates Z: 21 32.625 2.219 0.869 0.583 0.950 0.800 CB 1.710 21 residues pruned to eliminate duplicates Z: 69 61.522 2.254 1.013 0.561 0.926 0.676 CA 1.673 69 residues pruned to eliminate duplicates Z: 21 30.991 2.193 0.978 0.563 0.900 0.750 CB 1.670 21 residues pruned to eliminate duplicates Z: 24 29.110 2.161 0.830 0.493 0.913 0.478 CA 1.694 24 residues pruned to eliminate duplicates Z: 90 62.334 2.214 0.996 0.511 0.921 0.674 CB 1.605 90 residues pruned to eliminate duplicates Z: 88 64.664 2.244 0.946 0.520 0.931 0.621 CA 1.671 88 residues pruned to eliminate duplicates Z: 26 26.685 2.103 0.736 0.471 0.920 0.480 CB 1.637 26 residues pruned to eliminate duplicates Z: 22 28.394 2.197 0.824 0.462 0.952 0.571 CB 1.688 22 residues pruned to eliminate duplicates Z: 55 47.906 2.240 0.807 0.547 0.926 0.574 CA 1.661 55 residues pruned to eliminate duplicates Z: 69 56.191 2.327 0.770 0.511 0.956 0.632 CA 1.713 69 residues pruned to eliminate duplicates Z: 62 49.926 2.225 0.876 0.489 0.934 0.607 CA 1.657 62 residues pruned to eliminate duplicates Z: 22 29.668 2.194 0.900 0.529 0.905 0.714 CA 1.669 22 residues pruned to eliminate duplicates Z: 66 55.582 2.265 0.911 0.520 0.923 0.738 CA 1.691 66 residues pruned to eliminate duplicates Z: 51 58.581 2.322 0.953 0.588 0.960 0.640 CA 1.749 51 residues pruned to eliminate duplicates Z: 20 32.147 2.257 0.986 0.536 0.895 0.737 CB 1.775 20 residues pruned to eliminate duplicates Z: 60 44.223 2.235 0.765 0.512 0.864 0.576 CB 1.668 60 residues pruned to eliminate duplicates Z: 77 57.880 2.239 0.906 0.526 0.921 0.618 CA 1.646 77 residues pruned to eliminate duplicates Z: 35 38.487 2.359 0.963 0.435 0.882 0.588 CA 1.728 35 residues pruned to eliminate duplicates Z: 47 40.475 2.248 0.922 0.408 0.913 0.587 CB 1.665 47 residues pruned to eliminate duplicates Z: 83 71.805 2.292 0.988 0.553 0.963 0.634 CA 1.715 83 residues pruned to eliminate duplicates Z: 49 43.223 2.251 0.945 0.468 0.875 0.646 CA 1.681 49 residues pruned to eliminate duplicates Z: 30 37.655 2.236 1.063 0.511 0.897 0.759 CB 1.672 30 residues pruned to eliminate duplicates Z: 80 64.525 2.283 1.003 0.537 0.911 0.684 CA 1.681 80 residues pruned to eliminate duplicates Z: 106 68.694 2.254 0.971 0.489 0.924 0.543 CA 1.652 106 residues pruned to eliminate duplicates Z: 17 26.673 2.243 1.022 0.431 0.938 0.562 CB 1.686 17 residues pruned to eliminate duplicates Z: 26 30.272 2.223 1.117 0.395 0.920 0.640 CB 1.562 26 residues pruned to eliminate duplicates Z: 106 67.627 2.259 0.960 0.489 0.924 0.676 CA 1.632 106 residues pruned to eliminate duplicates Z: 31 35.513 2.256 1.046 0.518 0.867 0.667 CA 1.592 31 residues pruned to eliminate duplicates Z: 54 51.181 2.258 0.926 0.496 0.943 0.698 CA 1.720 54 residues pruned to eliminate duplicates Z: 142 71.832 2.202 0.895 0.493 0.894 0.589 CB 1.634 142 residues pruned to eliminate duplicates Z: 40 46.887 2.298 1.123 0.455 0.949 0.667 CA 1.698 40 residues pruned to eliminate duplicates Z: 73 52.831 2.194 0.974 0.514 0.917 0.625 CB 1.547 73 residues pruned to eliminate duplicates Z: 25 32.998 2.224 1.218 0.438 0.917 0.542 CA 1.588 25 residues pruned to eliminate duplicates Z: 72 53.822 2.212 0.990 0.521 0.901 0.648 CB 1.577 72 residues pruned to eliminate duplicates Z: 57 39.507 2.168 0.867 0.530 0.857 0.625 CB 1.477 57 residues pruned to eliminate duplicates Z: 51 53.276 2.222 1.110 0.536 0.940 0.740 CB 1.650 51 residues pruned to eliminate duplicates Z: 18 21.069 2.230 0.797 0.406 0.882 0.529 CB 1.594 18 residues pruned to eliminate duplicates Z: 73 54.599 2.212 0.970 0.525 0.917 0.639 CB 1.572 73 residues pruned to eliminate duplicates Z: 122 77.113 2.242 0.983 0.526 0.917 0.595 CB 1.675 123 residues pruned to eliminate duplicates Z: 6 4.464 1.734 0.745 0.277 0.800 0.800 CA 1.061 6 residues pruned to eliminate duplicates Z: 39 35.804 2.306 1.023 0.413 0.842 0.605 CB 1.619 39 residues pruned to eliminate duplicates Z: 15 9.717 1.907 0.745 0.200 0.857 0.571 CB 1.301 15 residues pruned to eliminate duplicates Z: 10 14.279 2.173 0.921 0.312 0.889 0.667 CB 1.580 10 residues pruned to eliminate duplicates Z: 72 48.058 2.186 0.932 0.514 0.859 0.620 CB 1.550 72 residues pruned to eliminate duplicates Z: 46 31.805 2.118 0.729 0.510 0.844 0.600 CB 1.518 46 residues pruned to eliminate duplicates Z: 6 7.162 1.626 1.109 0.414 0.800 0.400 C 1.277 6 residues pruned to eliminate duplicates Z: 73 49.603 2.173 0.894 0.533 0.889 0.597 CB 1.547 73 residues pruned to eliminate duplicates Z: 44 29.038 2.020 0.674 0.504 0.860 0.581 CB 1.515 44 residues pruned to eliminate duplicates Z: 33 27.863 2.048 0.819 0.568 0.844 0.531 CB 1.467 33 residues pruned to eliminate duplicates Z: 34 26.484 2.047 0.768 0.552 0.818 0.576 CB 1.479 34 residues pruned to eliminate duplicates Z: 68 51.000 2.232 0.980 0.523 0.866 0.627 CB 1.592 68 residues pruned to eliminate duplicates Z: 15 21.472 2.086 1.002 0.534 0.857 0.571 CB 1.550 15 residues pruned to eliminate duplicates Z: 43 33.125 2.135 0.858 0.557 0.833 0.667 CB 1.462 43 residues pruned to eliminate duplicates Z: 92 58.432 2.188 0.976 0.520 0.879 0.626 CB 1.580 92 residues pruned to eliminate duplicates Z: 24 18.430 1.996 0.673 0.596 0.826 0.696 CB 1.270 24 residues pruned to eliminate duplicates Z: 21 24.532 2.087 0.777 0.658 0.900 0.700 CB 1.420 21 residues pruned to eliminate duplicates Z: 43 32.375 2.110 0.905 0.529 0.833 0.571 CB 1.450 43 residues pruned to eliminate duplicates Z: 26 17.414 1.921 0.593 0.561 0.840 0.600 CB 1.277 26 residues pruned to eliminate duplicates Z: 42 33.809 2.135 0.822 0.533 0.902 0.634 CB 1.456 42 residues pruned to eliminate duplicates Z: 70 47.050 2.180 0.945 0.490 0.913 0.594 CB 1.478 70 residues pruned to eliminate duplicates Z: 59 37.376 2.059 0.852 0.499 0.845 0.483 CB 1.524 59 residues pruned to eliminate duplicates Z: 31 32.965 2.135 0.842 0.608 0.933 0.667 CB 1.480 31 residues pruned to eliminate duplicates Z: 21 27.963 2.068 0.813 0.711 1.000 0.700 CB 1.377 21 residues pruned to eliminate duplicates Z: 12 25.499 2.178 0.730 0.907 1.000 0.818 CB 1.450 12 residues pruned to eliminate duplicates Z: 21 23.082 2.070 0.744 0.661 0.900 0.650 CB 1.368 21 residues pruned to eliminate duplicates Z: 20 24.336 2.123 0.814 0.692 0.947 0.684 CB 1.284 20 residues pruned to eliminate duplicates Z: 21 22.548 2.089 0.764 0.665 0.850 0.700 CB 1.382 21 residues pruned to eliminate duplicates Z: 70 53.996 2.182 1.081 0.532 0.899 0.623 CB 1.544 70 residues pruned to eliminate duplicates Z: 70 52.628 2.216 1.013 0.509 0.913 0.638 CB 1.541 70 residues pruned to eliminate duplicates Z: 21 20.887 2.063 0.830 0.655 0.800 0.650 CB 1.340 21 residues pruned to eliminate duplicates Z: 41 30.428 2.097 0.852 0.514 0.900 0.525 CB 1.357 41 residues pruned to eliminate duplicates Z: 32 30.143 2.097 0.913 0.579 0.871 0.677 CB 1.437 32 residues pruned to eliminate duplicates Z: 93 63.396 2.183 1.013 0.524 0.913 0.598 CB 1.609 93 residues pruned to eliminate duplicates Z: 33 26.781 2.033 0.804 0.604 0.875 0.719 CB 1.336 33 residues pruned to eliminate duplicates Z: 19 21.137 2.156 0.585 0.503 0.889 0.389 CB 1.635 Z: 6 4.198 1.668 0.338 0.416 1.000 0.400 CB 0.918 6 residues pruned to eliminate duplicates Z: 21 20.644 2.055 0.633 0.501 0.900 0.400 CA 1.526 24 residues pruned to eliminate duplicates Z: 6 6.126 1.675 0.682 0.241 1.000 0.400 CA 1.313 6 residues pruned to eliminate duplicates Z: 18 21.451 2.141 0.568 0.518 0.941 0.471 CA 1.618 18 residues pruned to eliminate duplicates Z: 18 19.835 2.127 0.476 0.569 0.941 0.529 CA 1.523 18 residues pruned to eliminate duplicates Z: 20 20.397 2.098 0.568 0.538 0.895 0.474 CA 1.532 21 residues pruned to eliminate duplicates Z: 10 12.703 1.857 0.483 0.737 1.000 0.667 CA 1.243 10 residues pruned to eliminate duplicates Z: 21 18.177 2.085 0.498 0.475 0.900 0.450 CA 1.482 21 residues pruned to eliminate duplicates Z: 22 17.746 2.020 0.650 0.432 0.810 0.571 CB 1.540 22 residues pruned to eliminate duplicates Z: 20 20.229 2.105 0.504 0.484 0.947 0.316 CA 1.573 20 residues pruned to eliminate duplicates Z: 20 21.627 2.088 0.704 0.509 0.947 0.737 CA 1.459 20 residues pruned to eliminate duplicates Z: 20 18.999 2.073 0.534 0.485 0.895 0.316 CA 1.554 20 residues pruned to eliminate duplicates Z: 21 15.468 1.999 0.411 0.473 0.900 0.350 CA 1.400 21 residues pruned to eliminate duplicates Z: 48 45.086 2.277 0.923 0.561 0.894 0.617 CB 1.584 Z: 6 5.229 1.715 0.684 0.413 0.800 0.400 N 1.109 6 residues pruned to eliminate duplicates Z: 47 44.532 2.278 0.971 0.547 0.870 0.565 CB 1.607 47 residues pruned to eliminate duplicates Z: 6 6.301 1.740 0.666 0.342 1.000 0.400 CA 1.154 8 residues pruned to eliminate duplicates Z: 6 3.456 1.372 0.358 0.408 1.000 1.000 O 0.914 6 residues pruned to eliminate duplicates Z: 48 39.471 2.270 0.633 0.559 0.915 0.638 CB 1.603 48 residues pruned to eliminate duplicates Z: 48 50.362 2.301 1.003 0.568 0.915 0.553 CB 1.632 46 residues pruned to eliminate duplicates Z: 9 12.134 1.832 0.949 0.610 1.000 0.875 CA 1.082 9 residues pruned to eliminate duplicates Z: 45 55.047 2.336 1.073 0.620 0.909 0.568 CB 1.683 48 residues pruned to eliminate duplicates Z: 7 7.389 1.765 0.802 0.701 0.833 0.500 CA 0.948 7 residues pruned to eliminate duplicates Z: 47 47.454 2.265 0.937 0.577 0.913 0.696 CA 1.623 47 residues pruned to eliminate duplicates Z: 6 13.900 2.345 1.119 0.405 1.000 0.600 CA 1.382 6 residues pruned to eliminate duplicates Z: 67 54.161 2.225 0.930 0.535 0.939 0.591 CB 1.596 68 residues pruned to eliminate duplicates Z: 8 5.215 1.819 0.661 0.347 0.714 0.286 CA 1.078 Z: 6 6.137 1.811 0.891 0.283 1.000 0.600 CB 1.024 14 residues pruned to eliminate duplicates Z: 46 49.961 2.327 0.981 0.582 0.889 0.733 CA 1.680 46 residues pruned to eliminate duplicates Z: 60 41.781 2.208 0.851 0.463 0.915 0.559 CA 1.510 60 residues pruned to eliminate duplicates Z: 58 36.554 2.173 0.720 0.496 0.912 0.649 CA 1.425 58 residues pruned to eliminate duplicates Z: 30 43.837 2.300 0.945 0.636 0.966 0.724 CA 1.658 30 residues pruned to eliminate duplicates Z: 47 48.986 2.269 1.027 0.551 0.913 0.565 CA 1.636 47 residues pruned to eliminate duplicates Z: 29 43.532 2.323 0.959 0.689 0.929 0.643 CA 1.637 28 residues pruned to eliminate duplicates Z: 23 34.888 2.241 0.685 0.915 1.000 0.773 CA 1.393 23 residues pruned to eliminate duplicates Z: 29 40.312 2.304 0.986 0.673 0.893 0.786 CA 1.590 29 residues pruned to eliminate duplicates Z: 49 47.948 2.258 0.989 0.528 0.938 0.604 CA 1.599 49 residues pruned to eliminate duplicates Z: 45 42.521 2.268 0.891 0.524 0.932 0.591 CA 1.567 45 residues pruned to eliminate duplicates Z: 30 45.825 2.284 1.056 0.651 0.966 0.621 CA 1.630 30 residues pruned to eliminate duplicates Z: 45 44.697 2.209 1.043 0.543 0.909 0.591 CA 1.575 45 residues pruned to eliminate duplicates Z: 96 68.374 2.215 1.101 0.537 0.905 0.653 CB 1.606 94 residues pruned to eliminate duplicates Z: 23 44.807 2.240 0.990 0.929 1.000 0.818 CA 1.500 23 residues pruned to eliminate duplicates Z: 46 47.355 2.270 1.090 0.549 0.867 0.489 CB 1.637 46 residues pruned to eliminate duplicates Z: 61 42.098 2.153 0.832 0.475 0.933 0.583 CA 1.513 61 residues pruned to eliminate duplicates Z: 33 49.092 2.224 1.205 0.643 0.969 0.562 CA 1.599 33 residues pruned to eliminate duplicates Z: 45 42.477 2.198 1.071 0.521 0.886 0.568 CA 1.554 45 residues pruned to eliminate duplicates Z: 48 48.714 2.245 1.065 0.529 0.936 0.468 CA 1.592 48 residues pruned to eliminate duplicates Z: 49 48.900 2.258 1.027 0.549 0.938 0.583 CB 1.568 49 residues pruned to eliminate duplicates Z: 48 51.884 2.257 1.082 0.537 0.957 0.638 CA 1.622 48 residues pruned to eliminate duplicates Z: 34 46.300 2.224 1.044 0.589 1.000 0.515 CA 1.629 34 residues pruned to eliminate duplicates Z: 51 49.763 2.227 1.051 0.533 0.940 0.500 CB 1.587 51 residues pruned to eliminate duplicates Z: 30 44.313 2.228 1.098 0.679 0.931 0.724 CA 1.604 30 residues pruned to eliminate duplicates Z: 31 46.771 2.257 1.141 0.635 0.967 0.733 CA 1.611 31 residues pruned to eliminate duplicates Z: 46 41.796 2.166 0.915 0.529 0.933 0.578 CA 1.563 46 residues pruned to eliminate duplicates Z: 114 63.677 2.196 0.936 0.503 0.903 0.628 CB 1.556 114 residues pruned to eliminate duplicates Z: 68 40.038 2.098 0.843 0.418 0.881 0.627 CB 1.564 68 residues pruned to eliminate duplicates Z: 58 42.286 2.147 0.820 0.511 0.912 0.632 CB 1.554 58 residues pruned to eliminate duplicates Z: 18 29.474 2.146 0.916 0.584 1.000 0.941 CA 1.604 18 residues pruned to eliminate duplicates Z: 22 22.651 2.026 0.848 0.504 0.952 0.619 CA 1.380 22 residues pruned to eliminate duplicates Z: 49 43.031 2.133 0.967 0.522 0.958 0.667 CA 1.512 49 residues pruned to eliminate duplicates Z: 26 28.019 1.969 0.862 0.548 1.000 0.800 CB 1.459 26 residues pruned to eliminate duplicates Z: 18 28.819 2.129 1.017 0.607 0.941 0.824 CA 1.562 18 residues pruned to eliminate duplicates Z: 21 25.611 2.019 0.998 0.534 0.950 0.800 CB 1.444 21 residues pruned to eliminate duplicates Z: 18 29.004 2.133 1.021 0.634 0.941 0.765 CA 1.529 18 residues pruned to eliminate duplicates Z: 21 28.065 2.000 1.098 0.556 1.000 0.650 CA 1.416 21 residues pruned to eliminate duplicates Z: 21 25.152 2.042 1.010 0.535 0.900 0.700 CA 1.471 21 residues pruned to eliminate duplicates Z: 47 47.409 2.173 1.126 0.533 0.935 0.652 CB 1.567 47 residues pruned to eliminate duplicates Z: 18 31.365 2.146 1.077 0.615 0.941 0.882 CB 1.626 18 residues pruned to eliminate duplicates Z: 50 43.469 2.142 1.015 0.528 0.898 0.694 CA 1.559 50 residues pruned to eliminate duplicates Z: 26 26.186 2.082 0.821 0.525 0.920 0.640 CA 1.465 26 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 171 B: 134 CC for partial structure against native data = 43.40 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.807, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.837, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.839, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.840, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.840, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1629 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 376 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 42.878 2.264 0.873 0.878 0.955 0.636 CA 1.639 B: 8 14.098 2.411 0.322 0.805 1.000 0.714 CA 1.280 8 residues pruned to eliminate duplicates C: 23 37.574 2.300 0.524 0.913 0.955 0.682 CA 1.694 23 residues pruned to eliminate duplicates D: 22 30.678 2.398 0.326 0.928 1.000 0.857 CA 1.475 22 residues pruned to eliminate duplicates E: 11 22.662 2.432 0.411 0.895 1.000 0.800 CA 1.496 F: 22 43.912 2.377 0.831 0.906 0.952 0.714 CA 1.645 23 residues pruned to eliminate duplicates G: 68 49.763 2.096 0.930 0.518 0.955 0.642 CB 1.545 H: 37 45.944 2.346 1.042 0.461 0.944 0.750 CA 1.761 I: 28 45.260 2.232 1.253 0.564 0.963 0.815 CA 1.690 28 residues pruned to eliminate duplicates J: 21 32.840 2.404 0.322 0.916 1.000 0.800 CA 1.632 21 residues pruned to eliminate duplicates K: 24 36.728 2.226 0.552 0.900 0.957 0.609 CA 1.656 24 residues pruned to eliminate duplicates L: 22 39.078 2.281 0.673 0.912 1.000 0.524 CA 1.582 22 residues pruned to eliminate duplicates M: 23 40.092 2.204 0.831 0.920 1.000 0.682 CA 1.492 11 residues pruned to eliminate duplicates N: 20 23.938 2.297 0.186 0.925 1.000 0.947 CA 1.414 20 residues pruned to eliminate duplicates O: 52 49.180 2.292 0.787 0.573 0.922 0.588 CA 1.700 22 residues pruned to eliminate duplicates P: 22 45.192 2.332 0.752 0.932 0.952 0.524 CB 1.769 22 residues pruned to eliminate duplicates Q: 35 29.140 2.164 0.517 0.594 0.941 0.765 CA 1.479 35 residues pruned to eliminate duplicates R: 31 37.244 2.183 1.107 0.559 0.900 0.667 CA 1.551 31 residues pruned to eliminate duplicates S: 23 42.440 2.209 0.971 0.894 0.955 0.591 CA 1.562 23 residues pruned to eliminate duplicates T: 22 36.619 2.213 0.826 0.915 0.952 0.857 CA 1.467 22 residues pruned to eliminate duplicates U: 57 45.378 2.111 1.004 0.502 0.929 0.661 CA 1.541 57 residues pruned to eliminate duplicates V: 26 29.153 2.181 1.131 0.432 0.880 0.640 CA 1.530 22 residues pruned to eliminate duplicates W: 130 68.686 2.199 0.817 0.515 0.915 0.605 CB 1.631 93 residues pruned to eliminate duplicates X: 24 32.613 2.169 0.547 0.924 1.000 0.957 CA 1.423 24 residues pruned to eliminate duplicates Y: 10 14.843 2.125 0.344 0.847 0.889 0.556 CA 1.446 Z: 23 45.933 2.237 0.849 0.937 1.000 0.727 CA 1.647 23 residues pruned to eliminate duplicates Z: 24 48.990 2.261 0.875 0.936 1.000 0.652 CA 1.678 24 residues pruned to eliminate duplicates Z: 29 48.144 2.316 1.185 0.581 0.964 0.750 CA 1.725 29 residues pruned to eliminate duplicates Z: 24 47.690 2.297 0.790 0.904 1.000 0.826 CA 1.723 24 residues pruned to eliminate duplicates Z: 48 42.467 2.259 0.803 0.559 0.915 0.702 CB 1.569 26 residues pruned to eliminate duplicates Z: 110 59.029 2.201 0.827 0.466 0.899 0.578 CA 1.620 128 residues pruned to eliminate duplicates Z: 46 47.302 2.321 0.808 0.600 0.933 0.622 CA 1.637 46 residues pruned to eliminate duplicates Z: 71 37.874 2.046 0.729 0.495 0.914 0.571 CB 1.406 49 residues pruned to eliminate duplicates Z: 46 49.028 2.183 0.975 0.567 0.978 0.733 CB 1.625 46 residues pruned to eliminate duplicates Z: 24 36.482 2.217 0.648 0.915 0.957 0.739 CA 1.539 24 residues pruned to eliminate duplicates Z: 57 49.524 2.236 0.777 0.589 0.929 0.679 CA 1.648 57 residues pruned to eliminate duplicates Z: 112 71.887 2.241 0.910 0.541 0.919 0.577 CA 1.666 113 residues pruned to eliminate duplicates Z: 18 28.278 2.173 0.932 0.574 0.941 0.765 CB 1.616 18 residues pruned to eliminate duplicates Z: 10 16.075 2.106 0.388 0.828 1.000 0.556 CA 1.381 10 residues pruned to eliminate duplicates Z: 9 18.639 2.202 0.488 0.863 1.000 0.875 CA 1.476 10 residues pruned to eliminate duplicates Z: 10 16.558 2.099 0.652 0.809 0.889 0.556 CB 1.368 9 residues pruned to eliminate duplicates Z: 41 26.031 2.015 0.610 0.549 0.875 0.675 CB 1.382 41 residues pruned to eliminate duplicates Z: 70 61.666 2.250 1.083 0.504 0.928 0.594 CB 1.701 70 residues pruned to eliminate duplicates Z: 10 15.920 2.122 1.216 0.385 0.778 0.444 CA 1.639 10 residues pruned to eliminate duplicates Z: 44 44.401 2.196 1.041 0.511 0.907 0.744 CA 1.648 44 residues pruned to eliminate duplicates Z: 13 15.886 2.047 0.658 0.793 0.833 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 30 31.725 2.132 0.926 0.542 0.931 0.690 CA 1.479 30 residues pruned to eliminate duplicates Z: 24 45.489 2.214 0.899 0.907 1.000 0.739 CA 1.603 Z: 50 39.425 2.237 0.840 0.555 0.857 0.612 CB 1.513 74 residues pruned to eliminate duplicates Z: 26 26.074 2.172 0.835 0.435 0.840 0.600 CA 1.664 26 residues pruned to eliminate duplicates Z: 22 47.379 2.261 1.030 0.939 1.000 0.810 CA 1.565 Z: 30 39.293 2.217 1.135 0.524 0.931 0.759 CA 1.617 30 residues pruned to eliminate duplicates Z: 17 12.461 2.075 0.894 0.249 0.750 0.375 CB 1.411 17 residues pruned to eliminate duplicates Z: 39 36.421 2.092 0.899 0.486 0.974 0.711 CB 1.550 39 residues pruned to eliminate duplicates Z: 11 13.007 1.738 0.704 0.733 1.000 0.600 CA 1.126 11 residues pruned to eliminate duplicates Z: 27 45.411 2.333 1.224 0.585 0.962 0.692 CA 1.645 27 residues pruned to eliminate duplicates Z: 21 23.150 2.100 0.785 0.510 0.900 0.700 CB 1.519 21 residues pruned to eliminate duplicates Z: 13 24.898 2.035 0.924 0.870 0.917 0.750 CA 1.462 13 residues pruned to eliminate duplicates Z: 13 14.078 1.734 0.870 0.427 0.917 0.583 CA 1.475 13 residues pruned to eliminate duplicates Z: 21 48.533 2.453 0.810 0.921 1.000 0.800 CA 1.719 21 residues pruned to eliminate duplicates Z: 34 37.408 2.179 0.876 0.493 0.970 0.636 CB 1.653 34 residues pruned to eliminate duplicates Z: 36 28.542 2.173 0.802 0.446 0.886 0.514 CA 1.470 10 residues pruned to eliminate duplicates Z: 21 19.714 2.072 0.587 0.673 0.800 0.700 CB 1.429 21 residues pruned to eliminate duplicates Z: 37 37.263 2.197 1.121 0.477 0.861 0.500 CB 1.585 37 residues pruned to eliminate duplicates Z: 91 51.225 2.072 0.880 0.541 0.911 0.611 CB 1.462 90 residues pruned to eliminate duplicates Z: 9 12.784 2.130 0.660 0.856 0.750 0.250 CB 1.257 9 residues pruned to eliminate duplicates Z: 31 35.674 2.170 1.067 0.573 0.900 0.633 CA 1.503 31 residues pruned to eliminate duplicates Z: 20 16.486 2.103 0.303 0.524 0.842 0.579 CA 1.600 20 residues pruned to eliminate duplicates Z: 19 24.062 2.025 0.974 0.580 0.944 0.778 CA 1.391 20 residues pruned to eliminate duplicates Z: 71 50.325 2.187 0.894 0.529 0.886 0.671 CB 1.593 70 residues pruned to eliminate duplicates Z: 12 18.414 2.064 0.591 0.631 1.000 0.818 CA 1.495 12 residues pruned to eliminate duplicates Z: 13 5.399 1.822 0.086 0.496 0.750 0.667 CB 1.055 Z: 21 26.762 2.223 0.986 0.455 0.900 0.650 CB 1.577 21 residues pruned to eliminate duplicates Z: 13 24.095 2.030 0.811 0.895 1.000 0.750 CA 1.356 13 residues pruned to eliminate duplicates Z: 12 25.179 2.115 0.869 0.854 1.000 0.545 CA 1.418 16 residues pruned to eliminate duplicates Z: 24 45.922 2.267 0.789 0.931 1.000 0.870 CA 1.650 24 residues pruned to eliminate duplicates Z: 79 66.742 2.269 0.942 0.582 0.923 0.590 CA 1.718 79 residues pruned to eliminate duplicates Z: 12 12.619 1.632 0.475 0.831 1.000 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 103 71.393 2.269 0.969 0.503 0.922 0.598 CB 1.712 103 residues pruned to eliminate duplicates Z: 48 46.427 2.288 0.949 0.578 0.894 0.617 CB 1.576 48 residues pruned to eliminate duplicates Z: 23 35.182 2.206 0.722 0.937 1.000 0.773 CA 1.374 23 residues pruned to eliminate duplicates Z: 13 27.320 2.041 0.928 0.877 1.000 0.583 CA 1.456 13 residues pruned to eliminate duplicates Z: 8 9.336 2.023 -0.076 0.777 1.000 1.000 CB 1.479 Z: 38 41.629 2.224 1.111 0.459 0.892 0.514 CA 1.704 38 residues pruned to eliminate duplicates Z: 24 40.172 2.099 1.032 0.923 1.000 0.739 CA 1.381 24 residues pruned to eliminate duplicates Z: 59 40.751 2.127 0.829 0.524 0.879 0.586 CB 1.526 59 residues pruned to eliminate duplicates Z: 12 20.862 2.088 0.561 0.888 1.000 0.818 CA 1.391 12 residues pruned to eliminate duplicates Z: 9 9.087 1.853 0.377 0.775 0.750 0.750 CB 1.316 9 residues pruned to eliminate duplicates Z: 24 31.558 2.143 0.584 0.849 1.000 0.739 CA 1.438 23 residues pruned to eliminate duplicates Z: 20 46.018 2.413 0.840 0.936 1.000 0.947 CA 1.656 21 residues pruned to eliminate duplicates Z: 25 27.459 2.124 0.999 0.459 0.875 0.500 CB 1.573 25 residues pruned to eliminate duplicates Z: 20 19.644 2.078 0.552 0.558 0.842 0.579 CA 1.569 20 residues pruned to eliminate duplicates Z: 23 18.212 1.907 0.550 0.600 0.955 0.773 CB 1.252 23 residues pruned to eliminate duplicates Z: 8 13.398 2.270 0.691 0.278 1.000 0.714 CB 1.695 8 residues pruned to eliminate duplicates Z: 56 43.141 2.156 0.989 0.513 0.855 0.545 CB 1.566 52 residues pruned to eliminate duplicates Z: 11 10.361 1.652 0.530 0.773 0.900 0.600 CA 1.131 11 residues pruned to eliminate duplicates Z: 8 6.906 1.952 -0.126 0.772 1.000 1.000 CB 1.204 8 residues pruned to eliminate duplicates Z: 40 35.755 2.076 1.005 0.468 0.923 0.641 CA 1.540 40 residues pruned to eliminate duplicates Z: 14 13.094 1.938 0.782 0.423 0.923 0.538 CA 1.234 14 residues pruned to eliminate duplicates Z: 112 68.438 2.237 0.896 0.545 0.892 0.640 CB 1.643 112 residues pruned to eliminate duplicates Z: 23 32.541 2.065 0.776 0.874 0.955 0.636 CA 1.443 22 residues pruned to eliminate duplicates Z: 55 51.156 2.296 0.940 0.488 0.926 0.667 CA 1.708 55 residues pruned to eliminate duplicates Z: 49 36.853 2.247 0.600 0.542 0.938 0.521 CB 1.514 49 residues pruned to eliminate duplicates Z: 21 37.540 2.359 0.756 0.929 1.000 0.800 CA 1.418 21 residues pruned to eliminate duplicates Z: 28 18.806 1.802 0.610 0.623 0.926 0.630 CB 1.200 23 residues pruned to eliminate duplicates Z: 24 43.653 2.194 0.888 0.929 1.000 0.783 CA 1.538 24 residues pruned to eliminate duplicates Z: 22 28.985 2.133 0.940 0.524 0.905 0.667 CA 1.649 22 residues pruned to eliminate duplicates Z: 12 26.010 2.178 0.857 0.906 1.000 0.727 CB 1.380 16 residues pruned to eliminate duplicates Z: 15 23.647 2.149 0.927 0.465 0.929 0.429 CB 1.703 15 residues pruned to eliminate duplicates Z: 17 25.972 2.167 0.902 0.537 0.938 0.812 CA 1.621 17 residues pruned to eliminate duplicates Z: 22 44.543 2.274 0.869 0.929 1.000 0.857 CB 1.601 22 residues pruned to eliminate duplicates Z: 10 14.166 2.008 0.590 0.773 1.000 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 18.740 2.060 0.684 0.871 1.000 0.667 CA 1.313 10 residues pruned to eliminate duplicates Z: 67 38.369 2.068 0.838 0.439 0.909 0.652 CB 1.456 67 residues pruned to eliminate duplicates Z: 50 56.420 2.316 0.921 0.590 0.939 0.633 CA 1.771 50 residues pruned to eliminate duplicates Z: 11 14.483 1.786 0.660 0.803 1.000 0.600 CA 1.186 11 residues pruned to eliminate duplicates Z: 10 9.399 1.771 0.439 0.771 0.889 0.667 CA 1.088 10 residues pruned to eliminate duplicates Z: 14 9.257 1.839 0.127 0.330 1.000 0.538 CA 1.493 14 residues pruned to eliminate duplicates Z: 77 56.659 2.275 0.820 0.540 0.921 0.605 CA 1.638 77 residues pruned to eliminate duplicates Z: 7 10.959 2.207 0.238 0.853 1.000 0.667 CA 1.210 7 residues pruned to eliminate duplicates Z: 6 4.672 1.777 0.379 0.705 0.600 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 22 40.062 2.360 0.691 0.869 0.952 0.619 CA 1.680 22 residues pruned to eliminate duplicates Z: 14 16.590 1.919 0.684 0.815 0.846 0.692 CB 1.280 14 residues pruned to eliminate duplicates Z: 12 21.696 2.202 0.646 0.870 0.909 0.727 CB 1.450 12 residues pruned to eliminate duplicates Z: 12 9.137 1.852 0.072 0.619 0.818 0.545 C 1.516 Z: 21 51.146 2.323 1.137 0.935 1.000 0.450 CA 1.606 24 residues pruned to eliminate duplicates Z: 6 6.900 1.972 0.350 0.523 0.800 0.800 N 1.417 Z: 21 22.788 2.064 0.659 0.680 0.850 0.700 CB 1.484 21 residues pruned to eliminate duplicates Z: 13 23.070 2.009 0.821 0.847 1.000 0.667 CA 1.351 13 residues pruned to eliminate duplicates Z: 13 22.845 2.214 0.843 0.520 1.000 0.833 CB 1.585 13 residues pruned to eliminate duplicates Z: 47 46.592 2.239 1.201 0.440 0.870 0.587 CB 1.706 47 residues pruned to eliminate duplicates Z: 12 22.722 2.128 0.606 0.903 1.000 0.727 CA 1.429 12 residues pruned to eliminate duplicates Z: 90 61.083 2.191 0.900 0.521 0.933 0.629 CB 1.632 90 residues pruned to eliminate duplicates Z: 112 70.014 2.241 0.885 0.505 0.928 0.631 CA 1.686 110 residues pruned to eliminate duplicates Z: 15 14.678 2.053 0.770 0.419 0.857 0.714 CA 1.370 15 residues pruned to eliminate duplicates Z: 55 47.327 2.181 0.946 0.565 0.907 0.704 CB 1.571 170 residues pruned to eliminate duplicates Z: 13 9.286 1.859 0.051 0.620 0.917 0.583 O 1.337 13 residues pruned to eliminate duplicates Z: 18 8.232 1.856 0.264 0.306 0.824 0.529 CB 1.282 18 residues pruned to eliminate duplicates Z: 11 13.346 1.978 0.563 0.787 0.900 0.600 CA 1.178 11 residues pruned to eliminate duplicates Z: 10 15.981 1.820 0.635 0.871 1.000 0.556 CA 1.305 10 residues pruned to eliminate duplicates Z: 19 19.136 2.079 0.625 0.545 0.944 0.667 CA 1.353 18 residues pruned to eliminate duplicates Z: 22 25.351 2.025 0.873 0.498 0.905 0.619 CA 1.616 22 residues pruned to eliminate duplicates Z: 92 58.440 2.204 0.864 0.520 0.890 0.659 CB 1.643 92 residues pruned to eliminate duplicates Z: 8 10.829 1.877 0.790 0.688 1.000 0.714 CB 1.025 Z: 26 34.338 2.187 0.998 0.535 0.880 0.720 CA 1.726 26 residues pruned to eliminate duplicates Z: 7 10.455 1.840 0.679 0.677 1.000 0.500 CA 1.174 7 residues pruned to eliminate duplicates Z: 23 45.657 2.245 1.076 0.895 0.955 0.864 CA 1.568 Z: 44 28.132 1.944 0.701 0.555 0.930 0.628 CB 1.322 Z: 10 8.325 1.883 0.948 0.305 0.778 0.444 CA 1.208 Z: 33 25.699 2.008 0.737 0.566 0.938 0.656 CB 1.303 35 residues pruned to eliminate duplicates Z: 91 64.882 2.242 0.882 0.515 0.944 0.633 CA 1.691 91 residues pruned to eliminate duplicates Z: 9 12.695 2.129 0.875 0.622 0.750 0.625 CA 1.336 9 residues pruned to eliminate duplicates Z: 11 21.755 2.088 1.217 0.903 0.900 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 6 3.228 1.723 0.409 0.663 1.000 0.600 CB 0.511 Z: 9 7.100 1.611 0.745 0.424 0.750 0.625 CB 1.289 Z: 52 54.832 2.294 0.874 0.586 0.941 0.667 CA 1.747 52 residues pruned to eliminate duplicates Z: 38 32.439 2.088 0.775 0.593 0.865 0.595 CB 1.523 38 residues pruned to eliminate duplicates Z: 13 15.179 1.956 0.493 0.846 0.917 0.750 CA 1.216 13 residues pruned to eliminate duplicates Z: 10 12.414 1.835 0.453 0.775 1.000 0.556 CA 1.217 10 residues pruned to eliminate duplicates Z: 12 8.338 1.821 0.521 0.381 0.818 0.545 CB 1.259 Z: 22 17.510 1.942 0.434 0.532 0.905 0.571 CB 1.470 22 residues pruned to eliminate duplicates Z: 91 57.750 2.186 0.928 0.533 0.878 0.667 CB 1.593 91 residues pruned to eliminate duplicates Z: 12 7.180 1.869 0.421 0.550 0.818 0.636 CB 0.949 12 residues pruned to eliminate duplicates Z: 67 45.317 2.076 0.896 0.534 0.909 0.697 CB 1.508 28 residues pruned to eliminate duplicates Z: 48 37.913 2.242 0.774 0.567 0.872 0.638 CB 1.494 48 residues pruned to eliminate duplicates Z: 37 31.678 2.028 0.927 0.472 0.944 0.556 CA 1.472 37 residues pruned to eliminate duplicates Z: 7 8.461 1.894 0.002 0.651 1.000 0.833 CB 1.580 Z: 24 22.410 2.077 0.969 0.439 0.783 0.391 CA 1.555 24 residues pruned to eliminate duplicates Z: 18 16.676 2.092 0.409 0.559 0.824 0.529 CA 1.573 18 residues pruned to eliminate duplicates Z: 19 19.470 2.113 0.810 0.465 0.889 0.500 CA 1.398 19 residues pruned to eliminate duplicates Z: 10 10.360 1.758 0.276 0.728 1.000 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 23 19.039 1.928 0.533 0.643 0.909 0.682 CB 1.322 23 residues pruned to eliminate duplicates Z: 68 51.511 2.312 0.699 0.534 0.896 0.597 CA 1.730 68 residues pruned to eliminate duplicates Z: 6 7.872 1.535 0.540 0.871 1.000 0.600 N 1.085 6 residues pruned to eliminate duplicates Z: 23 29.588 2.165 0.567 0.912 1.000 0.864 CA 1.317 23 residues pruned to eliminate duplicates Z: 10 4.301 1.337 1.038 0.263 0.778 0.444 N 0.886 Z: 49 43.895 2.200 0.963 0.474 0.917 0.542 CB 1.644 49 residues pruned to eliminate duplicates Z: 21 28.776 2.200 0.949 0.546 0.850 0.700 CA 1.689 21 residues pruned to eliminate duplicates Z: 6 5.337 1.822 0.811 0.437 0.800 0.600 CB 0.965 Z: 22 25.353 2.042 0.906 0.537 0.857 0.619 CA 1.599 22 residues pruned to eliminate duplicates Z: 29 18.303 1.964 0.301 0.660 0.893 0.679 CB 1.307 37 residues pruned to eliminate duplicates Z: 11 4.484 1.663 0.149 0.355 0.700 0.300 CA 1.240 Z: 21 41.298 2.324 0.882 0.934 1.000 0.800 CA 1.472 21 residues pruned to eliminate duplicates Z: 9 2.519 1.592 0.436 0.228 0.500 0.250 N 1.070 Z: 24 21.755 1.974 0.740 0.590 0.870 0.652 CB 1.393 24 residues pruned to eliminate duplicates Z: 19 12.824 1.877 0.706 0.401 0.889 0.500 CB 1.178 26 residues pruned to eliminate duplicates Z: 44 45.557 2.177 1.078 0.508 0.930 0.605 CB 1.637 44 residues pruned to eliminate duplicates Z: 12 6.712 1.759 0.224 0.462 0.727 0.545 CB 1.343 12 residues pruned to eliminate duplicates Z: 34 34.301 2.077 1.031 0.484 0.939 0.636 CB 1.532 34 residues pruned to eliminate duplicates Z: 16 18.915 2.005 1.139 0.568 0.867 0.800 CB 1.230 16 residues pruned to eliminate duplicates Z: 39 31.379 2.122 0.889 0.444 0.921 0.526 CB 1.461 40 residues pruned to eliminate duplicates Z: 49 52.879 2.313 0.770 0.602 0.979 0.625 CA 1.728 49 residues pruned to eliminate duplicates Z: 40 40.675 2.353 0.725 0.581 0.923 0.692 CA 1.608 40 residues pruned to eliminate duplicates Z: 41 36.979 2.135 0.902 0.502 0.875 0.575 CB 1.642 41 residues pruned to eliminate duplicates Z: 24 21.788 1.990 0.680 0.541 0.957 0.783 CA 1.365 25 residues pruned to eliminate duplicates Z: 21 22.955 2.174 0.480 0.582 0.950 0.700 CA 1.553 21 residues pruned to eliminate duplicates Z: 24 34.986 2.200 0.984 0.571 0.957 0.783 CA 1.632 24 residues pruned to eliminate duplicates Z: 18 26.140 2.160 0.789 0.632 0.941 0.765 CA 1.540 18 residues pruned to eliminate duplicates Z: 89 44.136 2.143 0.678 0.462 0.864 0.500 CA 1.576 89 residues pruned to eliminate duplicates Z: 7 9.025 1.578 0.756 0.810 0.833 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 17 15.069 2.133 0.504 0.398 0.938 0.625 CA 1.394 17 residues pruned to eliminate duplicates Z: 46 45.670 2.241 0.841 0.619 0.911 0.778 CB 1.618 79 residues pruned to eliminate duplicates Z: 15 15.392 1.947 0.629 0.665 0.857 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 19 12.474 1.964 0.769 0.342 0.778 0.556 CA 1.292 19 residues pruned to eliminate duplicates Z: 18 19.069 2.113 0.597 0.569 0.882 0.824 CA 1.453 18 residues pruned to eliminate duplicates Z: 11 27.026 2.178 0.896 0.922 1.000 0.900 CA 1.456 11 residues pruned to eliminate duplicates Z: 9 19.091 2.158 0.623 0.552 1.000 0.750 CA 1.831 9 residues pruned to eliminate duplicates Z: 19 19.851 1.919 0.962 0.518 0.833 0.500 CB 1.464 19 residues pruned to eliminate duplicates Z: 14 9.771 1.753 0.677 0.357 0.923 0.538 CB 1.166 14 residues pruned to eliminate duplicates Z: 9 6.654 1.544 0.536 0.583 0.875 0.750 CB 1.046 Z: 101 64.392 2.292 0.853 0.491 0.890 0.610 CA 1.719 101 residues pruned to eliminate duplicates Z: 13 14.429 1.994 0.462 0.523 1.000 0.417 CA 1.396 13 residues pruned to eliminate duplicates 7 1.125 1.195 0.632 0.463 0.667 0.333 CB 0.367 ? Z: 8 3.352 1.635 0.016 0.426 0.714 0.571 CB 1.153 Z: 31 28.916 2.069 0.859 0.560 0.900 0.600 CA 1.439 31 residues pruned to eliminate duplicates 6 0.958 1.449 -0.387 0.463 0.800 0.600 CB 0.626 ? Z: 7 2.125 1.410 0.097 0.301 0.667 0.333 CB 1.050 Z: 12 18.429 2.057 0.412 0.901 1.000 0.818 CA 1.365 12 residues pruned to eliminate duplicates Z: 11 4.369 1.756 -0.057 0.506 0.700 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 31 35.624 2.217 0.865 0.534 0.967 0.667 CA 1.574 31 residues pruned to eliminate duplicates Z: 26 31.661 2.255 1.081 0.491 0.920 0.600 CA 1.480 26 residues pruned to eliminate duplicates Z: 48 40.852 2.242 0.795 0.571 0.915 0.553 CB 1.511 48 residues pruned to eliminate duplicates Z: 21 17.828 1.952 0.499 0.581 0.900 0.550 CA 1.400 21 residues pruned to eliminate duplicates Z: 73 51.862 2.166 0.930 0.485 0.889 0.583 CB 1.670 73 residues pruned to eliminate duplicates Z: 21 37.906 2.373 0.796 0.869 0.800 0.550 CB 1.816 21 residues pruned to eliminate duplicates 6 1.479 1.609 -0.399 0.471 0.800 0.600 CB 0.880 ? Z: 24 19.627 2.049 0.760 0.411 0.870 0.522 CA 1.433 24 residues pruned to eliminate duplicates Z: 15 7.385 1.740 0.440 0.351 0.857 0.571 CB 1.080 15 residues pruned to eliminate duplicates Z: 23 19.401 1.916 0.643 0.614 1.000 0.591 CB 1.180 23 residues pruned to eliminate duplicates Z: 21 25.896 2.095 0.976 0.545 0.950 0.700 CB 1.409 21 residues pruned to eliminate duplicates Z: 11 12.763 1.950 0.849 0.802 0.900 0.400 CB 0.955 11 residues pruned to eliminate duplicates Z: 31 16.025 2.000 0.753 0.331 0.767 0.400 CB 1.309 31 residues pruned to eliminate duplicates Z: 11 9.157 1.751 0.761 0.804 0.600 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 6 2.148 1.572 -0.305 0.501 0.800 0.600 N 1.097 Z: 25 27.039 2.092 0.893 0.477 0.917 0.583 CB 1.556 25 residues pruned to eliminate duplicates Z: 6 2.360 1.528 -0.041 0.655 0.800 0.600 CB 0.779 Z: 12 11.510 1.984 0.425 0.853 0.818 0.545 CB 1.109 12 residues pruned to eliminate duplicates Z: 16 20.846 2.110 0.913 0.437 0.933 0.733 CA 1.525 16 residues pruned to eliminate duplicates Z: 8 3.541 1.662 0.798 0.259 0.571 0.429 CB 1.033 Z: 9 14.792 1.923 1.045 0.565 0.875 0.750 CA 1.427 9 residues pruned to eliminate duplicates Z: 19 13.544 2.014 0.741 0.409 0.778 0.500 CB 1.288 19 residues pruned to eliminate duplicates Z: 85 54.915 2.229 0.868 0.496 0.893 0.583 CA 1.618 85 residues pruned to eliminate duplicates Z: 9 5.991 1.716 -0.077 0.620 1.000 0.625 CB 1.194 4 residues pruned to eliminate duplicates Z: 12 10.226 1.928 0.609 0.380 0.818 0.364 CA 1.381 12 residues pruned to eliminate duplicates Z: 26 17.081 1.953 0.520 0.447 0.840 0.440 CA 1.447 26 residues pruned to eliminate duplicates Z: 13 13.078 1.873 0.727 0.423 1.000 0.250 CA 1.265 13 residues pruned to eliminate duplicates Z: 7 3.927 1.508 0.997 0.402 0.833 0.333 CA 0.709 Z: 8 3.121 1.746 -0.062 0.406 0.857 0.429 CB 0.927 8 residues pruned to eliminate duplicates Z: 7 3.942 1.483 0.796 0.626 0.667 0.333 CB 0.805 Z: 49 53.621 2.265 1.034 0.546 0.958 0.708 CA 1.676 49 residues pruned to eliminate duplicates Z: 13 15.923 2.099 0.588 0.591 0.917 0.417 CA 1.379 13 residues pruned to eliminate duplicates Z: 27 31.568 2.177 0.917 0.510 0.923 0.577 CA 1.592 27 residues pruned to eliminate duplicates Z: 13 20.459 2.001 0.936 0.719 0.917 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 12 7.886 1.917 0.476 0.381 0.727 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 10 13.736 1.849 0.823 0.474 1.000 0.889 CA 1.395 10 residues pruned to eliminate duplicates Z: 44 29.351 2.110 0.670 0.517 0.884 0.674 CB 1.413 44 residues pruned to eliminate duplicates Z: 8 3.302 1.615 0.252 0.233 1.000 0.429 CB 0.843 Z: 22 18.521 1.987 0.610 0.655 0.905 0.714 CB 1.210 22 residues pruned to eliminate duplicates Z: 36 32.498 2.141 0.902 0.458 0.886 0.486 CA 1.591 36 residues pruned to eliminate duplicates Z: 29 19.447 1.935 0.564 0.595 0.929 0.571 CB 1.195 26 residues pruned to eliminate duplicates Z: 10 2.969 1.328 0.239 0.387 0.778 0.556 CB 0.872 Z: 16 9.721 1.843 0.556 0.385 0.800 0.533 CA 1.236 16 residues pruned to eliminate duplicates Z: 6 3.760 1.768 0.117 0.793 0.800 0.600 CB 0.823 6 residues pruned to eliminate duplicates Z: 8 2.902 1.544 -0.248 0.553 0.857 0.429 N 1.047 Using tripeptides from previous cycle as seeds Z: 6 4.301 1.595 0.269 0.424 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 19 19.805 2.081 0.532 0.500 1.000 0.500 CA 1.464 19 residues pruned to eliminate duplicates Z: 66 45.805 2.220 0.804 0.538 0.862 0.523 CB 1.587 66 residues pruned to eliminate duplicates Z: 19 21.897 2.128 0.481 0.529 1.000 0.389 CA 1.591 19 residues pruned to eliminate duplicates Z: 7 5.221 1.576 0.190 0.475 1.000 0.833 CA 1.165 7 residues pruned to eliminate duplicates Z: 18 20.086 2.111 0.477 0.582 0.941 0.588 CA 1.535 18 residues pruned to eliminate duplicates Z: 10 14.050 1.970 0.447 0.697 0.889 0.667 CA 1.544 10 residues pruned to eliminate duplicates Z: 19 23.403 2.152 0.596 0.517 0.944 0.556 CA 1.673 19 residues pruned to eliminate duplicates Z: 19 19.712 2.145 0.373 0.479 1.000 0.333 CA 1.611 19 residues pruned to eliminate duplicates Z: 19 19.263 2.113 0.514 0.484 0.889 0.500 CB 1.624 19 residues pruned to eliminate duplicates Z: 19 19.744 2.077 0.595 0.518 0.889 0.444 CA 1.552 19 residues pruned to eliminate duplicates Z: 10 12.106 1.876 0.628 0.784 0.889 0.444 CA 1.158 10 residues pruned to eliminate duplicates Z: 19 18.388 2.088 0.462 0.493 0.889 0.556 CB 1.609 19 residues pruned to eliminate duplicates Z: 22 19.318 1.953 0.588 0.538 0.905 0.476 CB 1.447 22 residues pruned to eliminate duplicates Z: 20 20.487 2.088 0.480 0.542 0.947 0.632 CA 1.540 20 residues pruned to eliminate duplicates Z: 6 3.624 1.476 0.393 0.315 1.000 1.000 CA 0.967 6 residues pruned to eliminate duplicates Z: 47 48.772 2.303 1.058 0.553 0.870 0.630 CB 1.657 47 residues pruned to eliminate duplicates Z: 47 44.735 2.302 0.914 0.565 0.891 0.652 CB 1.576 47 residues pruned to eliminate duplicates Z: 68 44.412 2.212 0.737 0.519 0.896 0.612 CB 1.548 68 residues pruned to eliminate duplicates Z: 47 46.913 2.309 0.869 0.576 0.935 0.630 CB 1.593 47 residues pruned to eliminate duplicates Z: 49 44.842 2.285 0.887 0.563 0.917 0.604 CB 1.540 49 residues pruned to eliminate duplicates Z: 65 40.379 2.170 0.764 0.488 0.859 0.578 CB 1.552 65 residues pruned to eliminate duplicates Z: 49 41.039 2.268 0.856 0.550 0.854 0.562 CB 1.569 49 residues pruned to eliminate duplicates Z: 50 46.523 2.214 0.961 0.541 0.918 0.612 CB 1.601 50 residues pruned to eliminate duplicates Z: 47 43.321 2.289 0.803 0.562 0.891 0.630 CA 1.635 47 residues pruned to eliminate duplicates Z: 47 50.078 2.315 0.965 0.584 0.913 0.696 CB 1.640 47 residues pruned to eliminate duplicates Z: 50 46.834 2.278 1.049 0.533 0.878 0.612 CB 1.582 50 residues pruned to eliminate duplicates Z: 20 24.332 2.191 0.931 0.421 0.895 0.579 CB 1.601 20 residues pruned to eliminate duplicates Z: 70 49.465 2.217 0.865 0.517 0.899 0.710 CB 1.576 70 residues pruned to eliminate duplicates Z: 66 49.615 2.237 0.886 0.521 0.908 0.600 CB 1.574 66 residues pruned to eliminate duplicates Z: 48 44.816 2.285 0.949 0.565 0.872 0.617 CB 1.581 48 residues pruned to eliminate duplicates Z: 48 48.444 2.298 0.974 0.569 0.894 0.617 CB 1.630 48 residues pruned to eliminate duplicates Z: 47 46.424 2.299 0.958 0.571 0.870 0.609 CB 1.633 47 residues pruned to eliminate duplicates Z: 68 50.877 2.196 0.876 0.549 0.925 0.657 CB 1.554 68 residues pruned to eliminate duplicates Z: 47 50.523 2.289 0.947 0.601 0.913 0.652 CA 1.663 47 residues pruned to eliminate duplicates Z: 31 34.033 2.188 0.911 0.612 0.900 0.633 CA 1.485 Z: 24 33.608 2.231 0.573 0.803 0.957 0.870 CB 1.602 24 residues pruned to eliminate duplicates Z: 29 37.032 2.314 0.766 0.673 0.893 0.714 CA 1.636 29 residues pruned to eliminate duplicates Z: 23 35.394 2.237 0.640 0.893 1.000 0.682 CA 1.476 23 residues pruned to eliminate duplicates Z: 30 38.958 2.249 0.795 0.657 0.966 0.793 CB 1.603 31 residues pruned to eliminate duplicates Z: 20 34.860 2.404 0.502 0.929 1.000 0.895 CA 1.550 20 residues pruned to eliminate duplicates Z: 47 49.254 2.303 0.925 0.580 0.957 0.652 CB 1.585 77 residues pruned to eliminate duplicates Z: 29 40.500 2.326 0.906 0.676 0.964 0.714 CA 1.522 Z: 16 27.035 2.303 0.562 0.837 0.933 0.733 CA 1.556 16 residues pruned to eliminate duplicates Z: 67 51.714 2.246 0.902 0.526 0.909 0.682 CB 1.597 96 residues pruned to eliminate duplicates Z: 28 47.646 2.345 1.083 0.683 0.963 0.630 CA 1.649 Z: 22 40.738 2.280 0.993 0.943 1.000 0.667 CA 1.357 22 residues pruned to eliminate duplicates Z: 31 46.730 2.294 1.048 0.621 0.967 0.500 CA 1.675 29 residues pruned to eliminate duplicates Z: 23 46.915 2.244 1.065 0.909 1.000 0.727 CA 1.532 23 residues pruned to eliminate duplicates Z: 30 43.099 2.301 1.135 0.638 0.897 0.586 CA 1.597 30 residues pruned to eliminate duplicates Z: 23 43.098 2.227 1.003 0.924 1.000 0.773 CA 1.447 23 residues pruned to eliminate duplicates Z: 48 49.957 2.275 1.072 0.561 0.915 0.596 CB 1.593 78 residues pruned to eliminate duplicates Z: 29 49.417 2.316 1.197 0.671 0.964 0.679 CA 1.626 Z: 23 42.463 2.229 1.008 0.919 1.000 0.682 CA 1.426 23 residues pruned to eliminate duplicates Z: 32 41.704 2.211 1.005 0.617 1.000 0.484 CA 1.513 32 residues pruned to eliminate duplicates Z: 28 46.751 2.352 1.143 0.691 0.926 0.481 CA 1.619 30 residues pruned to eliminate duplicates Z: 23 46.393 2.363 1.160 0.855 0.955 0.773 CA 1.498 23 residues pruned to eliminate duplicates Z: 32 40.708 2.239 0.995 0.625 0.935 0.613 CA 1.556 32 residues pruned to eliminate duplicates Z: 47 46.254 2.238 0.845 0.583 0.935 0.696 CA 1.632 45 residues pruned to eliminate duplicates Z: 6 3.882 1.578 0.582 0.314 0.800 0.800 N 1.069 6 residues pruned to eliminate duplicates Z: 19 25.592 2.076 0.911 0.564 0.944 0.833 CA 1.513 19 residues pruned to eliminate duplicates Z: 18 28.625 2.162 0.963 0.628 0.941 0.824 CA 1.541 18 residues pruned to eliminate duplicates Z: 58 40.694 2.129 0.833 0.484 0.895 0.667 CB 1.569 58 residues pruned to eliminate duplicates Z: 20 28.545 2.102 0.945 0.561 1.000 0.737 CA 1.509 20 residues pruned to eliminate duplicates Z: 26 24.460 2.067 0.942 0.493 0.880 0.600 CB 1.394 26 residues pruned to eliminate duplicates Z: 21 24.501 2.069 0.823 0.543 0.950 0.750 CB 1.465 21 residues pruned to eliminate duplicates Z: 59 46.809 2.164 0.856 0.517 0.966 0.707 CB 1.559 59 residues pruned to eliminate duplicates Z: 24 23.600 2.087 0.847 0.493 0.870 0.739 CA 1.478 24 residues pruned to eliminate duplicates Z: 18 29.372 2.158 1.047 0.588 0.941 0.882 CB 1.574 18 residues pruned to eliminate duplicates Z: 67 47.399 2.171 0.862 0.514 0.939 0.606 CA 1.515 67 residues pruned to eliminate duplicates Z: 7 3.109 1.709 0.715 0.378 0.500 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 31 35.152 2.118 0.994 0.500 0.967 0.600 CB 1.571 31 residues pruned to eliminate duplicates Z: 32 33.490 2.147 0.981 0.483 0.935 0.645 CB 1.537 32 residues pruned to eliminate duplicates Z: 67 47.502 2.136 0.951 0.496 0.909 0.697 CB 1.550 67 residues pruned to eliminate duplicates Z: 36 33.763 2.110 0.942 0.466 0.943 0.657 CB 1.529 36 residues pruned to eliminate duplicates Z: 30 39.630 2.177 1.066 0.543 0.966 0.724 CA 1.624 30 residues pruned to eliminate duplicates Z: 29 42.263 2.213 1.166 0.603 0.929 0.750 CA 1.627 29 residues pruned to eliminate duplicates Z: 39 39.247 2.147 0.953 0.483 0.974 0.605 CA 1.587 39 residues pruned to eliminate duplicates Z: 30 44.424 2.222 1.190 0.556 0.966 0.724 CA 1.664 30 residues pruned to eliminate duplicates Z: 73 45.043 2.084 0.800 0.518 0.917 0.653 CB 1.516 73 residues pruned to eliminate duplicates Z: 29 33.916 2.215 0.896 0.504 0.929 0.643 CB 1.637 29 residues pruned to eliminate duplicates Z: 30 34.666 2.192 1.033 0.546 0.897 0.655 CB 1.540 30 residues pruned to eliminate duplicates Z: 28 36.155 2.201 1.157 0.525 0.889 0.667 CB 1.609 28 residues pruned to eliminate duplicates Z: 32 36.913 2.187 0.988 0.532 0.935 0.645 CA 1.579 32 residues pruned to eliminate duplicates Z: 29 36.017 2.198 1.197 0.509 0.857 0.679 CB 1.630 29 residues pruned to eliminate duplicates Z: 31 38.487 2.171 1.016 0.535 0.967 0.667 CA 1.604 31 residues pruned to eliminate duplicates Z: 32 33.047 2.166 0.983 0.496 0.903 0.677 CA 1.535 32 residues pruned to eliminate duplicates Z: 29 31.893 2.200 0.892 0.503 0.893 0.643 CA 1.616 29 residues pruned to eliminate duplicates Z: 72 43.872 2.047 0.868 0.506 0.930 0.606 CB 1.456 72 residues pruned to eliminate duplicates Z: 38 39.778 2.153 1.102 0.506 0.919 0.784 CA 1.562 38 residues pruned to eliminate duplicates Z: 29 39.981 2.234 1.028 0.570 0.929 0.750 CB 1.679 29 residues pruned to eliminate duplicates Z: 31 34.386 2.176 0.978 0.531 0.900 0.667 CA 1.572 31 residues pruned to eliminate duplicates Z: 21 14.875 1.936 0.719 0.409 0.850 0.450 CB 1.294 21 residues pruned to eliminate duplicates Z: 75 45.583 2.052 0.816 0.528 0.946 0.622 CB 1.461 75 residues pruned to eliminate duplicates Z: 44 36.476 2.143 0.920 0.475 0.930 0.581 CA 1.490 44 residues pruned to eliminate duplicates Z: 28 44.398 2.221 1.208 0.572 0.963 0.704 CA 1.688 28 residues pruned to eliminate duplicates Z: 31 35.288 2.141 1.027 0.572 0.867 0.600 CA 1.598 31 residues pruned to eliminate duplicates Z: 42 25.748 1.998 0.652 0.522 0.927 0.537 CB 1.286 42 residues pruned to eliminate duplicates Z: 12 16.254 2.092 0.674 0.448 1.000 0.545 CA 1.477 12 residues pruned to eliminate duplicates Z: 12 12.905 2.001 0.494 0.428 1.000 0.455 CA 1.403 12 residues pruned to eliminate duplicates Z: 71 45.521 2.056 0.740 0.546 0.957 0.600 CB 1.519 70 residues pruned to eliminate duplicates Z: 7 6.224 1.557 1.285 0.435 0.667 0.167 CA 1.146 7 residues pruned to eliminate duplicates Z: 17 12.029 1.980 0.559 0.350 0.812 0.375 CB 1.410 17 residues pruned to eliminate duplicates Z: 58 31.194 2.049 0.620 0.527 0.860 0.474 CB 1.410 58 residues pruned to eliminate duplicates Z: 44 26.185 1.942 0.618 0.536 0.930 0.605 CB 1.320 44 residues pruned to eliminate duplicates Z: 44 27.751 1.964 0.640 0.531 0.953 0.581 CB 1.337 43 residues pruned to eliminate duplicates Z: 6 3.537 1.676 0.541 0.370 1.000 0.600 CA 0.704 6 residues pruned to eliminate duplicates Z: 40 27.556 2.052 0.736 0.463 0.897 0.692 CA 1.433 40 residues pruned to eliminate duplicates Z: 50 42.449 2.097 0.980 0.527 0.959 0.673 CB 1.483 50 residues pruned to eliminate duplicates Z: 38 23.350 1.965 0.649 0.572 0.865 0.622 CB 1.277 38 residues pruned to eliminate duplicates Z: 19 17.346 2.021 0.702 0.490 0.889 0.444 CB 1.351 19 residues pruned to eliminate duplicates Z: 22 19.626 1.944 0.822 0.454 0.905 0.667 CB 1.400 22 residues pruned to eliminate duplicates Z: 42 30.255 2.018 0.766 0.546 0.927 0.610 CB 1.367 42 residues pruned to eliminate duplicates Z: 49 42.356 2.122 1.029 0.497 0.917 0.667 CB 1.553 49 residues pruned to eliminate duplicates Z: 42 27.019 1.998 0.620 0.559 0.878 0.561 CB 1.401 42 residues pruned to eliminate duplicates Z: 13 14.752 1.892 0.922 0.469 0.833 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 43 26.792 1.984 0.748 0.522 0.881 0.619 CB 1.324 43 residues pruned to eliminate duplicates Z: 22 16.291 2.008 0.425 0.626 0.905 0.762 CB 1.219 22 residues pruned to eliminate duplicates Z: 22 20.622 2.024 0.607 0.605 0.952 0.667 CB 1.315 22 residues pruned to eliminate duplicates Z: 24 16.340 1.958 0.572 0.594 0.826 0.652 CB 1.225 24 residues pruned to eliminate duplicates Z: 63 34.130 1.933 0.760 0.505 0.935 0.629 CB 1.355 63 residues pruned to eliminate duplicates Z: 21 16.831 2.024 0.314 0.631 0.950 0.800 CB 1.317 21 residues pruned to eliminate duplicates Z: 23 18.718 1.935 0.679 0.645 0.818 0.727 CB 1.312 23 residues pruned to eliminate duplicates Z: 22 17.628 1.985 0.608 0.640 0.857 0.714 CB 1.233 22 residues pruned to eliminate duplicates Z: 21 19.704 1.987 0.566 0.638 1.000 0.600 CB 1.245 21 residues pruned to eliminate duplicates Z: 22 17.588 1.970 0.460 0.635 0.952 0.810 CB 1.233 22 residues pruned to eliminate duplicates Z: 21 26.134 2.065 0.775 0.687 1.000 0.700 CB 1.343 23 residues pruned to eliminate duplicates Z: 12 17.384 1.974 0.750 0.876 0.909 0.909 CA 1.213 12 residues pruned to eliminate duplicates Z: 23 16.922 1.911 0.586 0.626 0.909 0.727 CB 1.163 23 residues pruned to eliminate duplicates Z: 24 20.070 1.909 0.626 0.662 0.957 0.696 CB 1.213 24 residues pruned to eliminate duplicates Z: 35 24.102 1.888 0.750 0.599 0.912 0.618 CB 1.249 35 residues pruned to eliminate duplicates Z: 22 21.787 2.016 0.772 0.611 0.952 0.524 CB 1.257 21 residues pruned to eliminate duplicates Z: 13 25.311 2.079 0.881 0.867 1.000 0.750 CA 1.366 18 residues pruned to eliminate duplicates Z: 13 18.778 2.089 0.775 0.775 1.000 0.500 CB 1.147 12 residues pruned to eliminate duplicates Z: 15 22.786 2.041 0.842 0.705 1.000 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 69 47.208 2.079 0.982 0.546 0.897 0.588 CB 1.480 68 residues pruned to eliminate duplicates Z: 10 10.827 1.838 0.396 0.669 1.000 0.667 CA 1.203 10 residues pruned to eliminate duplicates Z: 20 10.329 1.804 0.575 0.393 0.737 0.526 CA 1.268 20 residues pruned to eliminate duplicates Z: 20 17.376 1.986 0.570 0.495 1.000 0.632 CA 1.285 20 residues pruned to eliminate duplicates Z: 19 21.891 2.140 0.749 0.543 0.944 0.500 CA 1.399 18 residues pruned to eliminate duplicates Z: 10 17.277 2.118 0.681 0.842 0.889 0.667 CA 1.356 10 residues pruned to eliminate duplicates Z: 20 15.590 2.067 0.537 0.438 0.895 0.632 CA 1.341 20 residues pruned to eliminate duplicates Z: 20 23.022 2.067 0.778 0.508 0.947 0.579 CA 1.504 20 residues pruned to eliminate duplicates Z: 19 26.661 2.126 0.849 0.557 1.000 0.444 CB 1.513 19 residues pruned to eliminate duplicates Z: 19 22.773 2.105 0.964 0.504 0.944 0.500 CA 1.370 20 residues pruned to eliminate duplicates Z: 6 5.274 1.871 0.505 0.303 1.000 0.400 CA 1.043 6 residues pruned to eliminate duplicates Z: 104 65.718 2.273 0.817 0.511 0.932 0.583 CA 1.664 104 residues pruned to eliminate duplicates Z: 67 63.461 2.342 0.803 0.568 0.970 0.636 CB 1.787 67 residues pruned to eliminate duplicates Z: 156 75.980 2.255 0.815 0.507 0.890 0.581 CB 1.664 156 residues pruned to eliminate duplicates Z: 87 57.359 2.253 0.741 0.504 0.953 0.547 CA 1.647 87 residues pruned to eliminate duplicates Z: 18 24.206 2.286 0.858 0.436 0.882 0.471 CA 1.674 18 residues pruned to eliminate duplicates Z: 68 52.805 2.306 0.678 0.549 0.925 0.627 CA 1.717 68 residues pruned to eliminate duplicates Z: 39 24.802 2.119 0.716 0.402 0.816 0.474 CB 1.503 39 residues pruned to eliminate duplicates Z: 6 2.439 1.697 0.186 0.279 0.800 0.200 N 0.870 Z: 6 6.434 1.902 0.875 0.206 0.800 0.400 C 1.428 6 residues pruned to eliminate duplicates Z: 87 53.606 2.249 0.763 0.501 0.907 0.628 CA 1.606 93 residues pruned to eliminate duplicates Z: 69 53.229 2.271 0.756 0.545 0.926 0.647 CA 1.672 69 residues pruned to eliminate duplicates Z: 51 51.441 2.304 0.756 0.596 0.960 0.700 CA 1.708 51 residues pruned to eliminate duplicates Z: 51 50.007 2.310 0.707 0.596 0.960 0.680 CA 1.705 51 residues pruned to eliminate duplicates Z: 54 39.953 2.210 0.693 0.518 0.925 0.642 CA 1.558 54 residues pruned to eliminate duplicates Z: 120 73.626 2.263 0.859 0.540 0.916 0.630 CA 1.684 120 residues pruned to eliminate duplicates Z: 15 25.142 2.374 0.712 0.655 1.000 0.714 CA 1.432 15 residues pruned to eliminate duplicates Z: 77 57.266 2.262 0.767 0.544 0.961 0.684 CA 1.639 77 residues pruned to eliminate duplicates Z: 65 54.525 2.307 0.811 0.550 0.938 0.641 CA 1.656 65 residues pruned to eliminate duplicates Z: 56 44.058 2.236 0.708 0.516 0.909 0.618 CA 1.684 56 residues pruned to eliminate duplicates Z: 62 45.595 2.226 0.871 0.512 0.852 0.607 CA 1.626 62 residues pruned to eliminate duplicates Z: 51 54.179 2.327 0.837 0.597 0.960 0.780 CA 1.702 51 residues pruned to eliminate duplicates Z: 50 53.888 2.333 0.824 0.576 0.939 0.694 CA 1.791 50 residues pruned to eliminate duplicates Z: 139 71.160 2.222 0.816 0.513 0.913 0.609 CB 1.624 138 residues pruned to eliminate duplicates Z: 22 44.547 2.404 0.803 0.885 1.000 0.667 CA 1.619 22 residues pruned to eliminate duplicates Z: 70 60.942 2.285 0.912 0.556 0.913 0.580 CA 1.741 70 residues pruned to eliminate duplicates Z: 89 66.397 2.316 0.836 0.518 0.955 0.670 CA 1.713 89 residues pruned to eliminate duplicates Z: 50 53.274 2.312 0.852 0.607 0.898 0.694 CA 1.789 50 residues pruned to eliminate duplicates Z: 34 38.686 2.283 0.713 0.588 0.909 0.667 CA 1.742 34 residues pruned to eliminate duplicates Z: 50 57.045 2.340 0.865 0.604 0.939 0.735 CA 1.801 50 residues pruned to eliminate duplicates Z: 34 33.898 2.196 0.826 0.473 0.879 0.606 CA 1.722 34 residues pruned to eliminate duplicates Z: 53 55.208 2.301 0.843 0.565 0.962 0.615 CA 1.763 53 residues pruned to eliminate duplicates Z: 42 53.232 2.314 0.976 0.589 0.951 0.634 CA 1.755 42 residues pruned to eliminate duplicates Z: 93 61.779 2.244 0.840 0.508 0.913 0.565 CA 1.694 93 residues pruned to eliminate duplicates Z: 31 43.229 2.371 0.805 0.620 0.933 0.567 CA 1.764 31 residues pruned to eliminate duplicates Z: 44 42.295 2.277 0.748 0.549 0.907 0.581 CA 1.704 44 residues pruned to eliminate duplicates Z: 56 51.939 2.265 0.837 0.567 0.927 0.709 CA 1.702 56 residues pruned to eliminate duplicates Z: 52 55.863 2.319 0.876 0.589 0.941 0.765 CA 1.755 52 residues pruned to eliminate duplicates Z: 54 52.824 2.275 0.845 0.579 0.943 0.679 CA 1.699 54 residues pruned to eliminate duplicates Z: 71 59.283 2.271 0.877 0.534 0.914 0.586 CA 1.758 71 residues pruned to eliminate duplicates Z: 47 38.988 2.202 0.881 0.454 0.891 0.652 CA 1.633 47 residues pruned to eliminate duplicates Z: 75 60.959 2.282 0.902 0.539 0.932 0.649 CA 1.685 75 residues pruned to eliminate duplicates Z: 22 29.929 2.201 0.812 0.546 0.952 0.619 CA 1.644 22 residues pruned to eliminate duplicates Z: 68 48.846 2.235 0.730 0.512 0.910 0.657 CA 1.675 68 residues pruned to eliminate duplicates Z: 54 56.583 2.285 0.797 0.576 1.000 0.698 CA 1.760 54 residues pruned to eliminate duplicates Z: 26 26.850 2.092 0.749 0.469 0.920 0.640 CA 1.647 26 residues pruned to eliminate duplicates Z: 21 33.902 2.219 1.023 0.555 0.950 0.750 CA 1.684 21 residues pruned to eliminate duplicates Z: 21 25.709 2.193 0.826 0.485 0.850 0.700 CA 1.714 21 residues pruned to eliminate duplicates Z: 24 27.379 2.058 0.958 0.496 0.913 0.609 CA 1.558 24 residues pruned to eliminate duplicates Z: 53 56.200 2.318 0.811 0.581 0.981 0.654 CA 1.751 53 residues pruned to eliminate duplicates Z: 67 64.269 2.301 1.011 0.554 0.939 0.682 CB 1.727 67 residues pruned to eliminate duplicates Z: 21 30.002 2.190 0.968 0.536 0.900 0.650 CA 1.669 21 residues pruned to eliminate duplicates Z: 45 46.687 2.236 0.958 0.513 0.955 0.591 CA 1.664 45 residues pruned to eliminate duplicates Z: 22 30.248 2.145 0.810 0.566 1.000 0.714 CA 1.596 22 residues pruned to eliminate duplicates Z: 43 52.245 2.313 0.841 0.593 1.000 0.738 CA 1.733 43 residues pruned to eliminate duplicates Z: 20 31.371 2.262 0.886 0.549 0.947 0.842 CA 1.698 20 residues pruned to eliminate duplicates Z: 88 57.852 2.213 0.742 0.531 0.943 0.644 CA 1.656 88 residues pruned to eliminate duplicates Z: 45 40.753 2.212 0.958 0.462 0.932 0.682 CA 1.583 45 residues pruned to eliminate duplicates Z: 94 63.337 2.258 0.917 0.504 0.914 0.570 CB 1.653 94 residues pruned to eliminate duplicates Z: 36 31.099 2.223 0.787 0.468 0.829 0.629 CA 1.650 36 residues pruned to eliminate duplicates Z: 63 44.112 2.237 0.802 0.531 0.871 0.613 CB 1.547 63 residues pruned to eliminate duplicates Z: 76 68.460 2.294 0.983 0.549 0.947 0.667 CA 1.750 76 residues pruned to eliminate duplicates Z: 46 44.285 2.172 1.000 0.488 0.956 0.667 CA 1.609 46 residues pruned to eliminate duplicates Z: 24 40.479 2.255 1.165 0.559 0.957 0.739 CA 1.706 24 residues pruned to eliminate duplicates Z: 86 68.622 2.317 0.868 0.543 0.953 0.659 CA 1.731 86 residues pruned to eliminate duplicates Z: 38 44.889 2.328 1.126 0.440 0.919 0.622 CA 1.727 38 residues pruned to eliminate duplicates Z: 24 37.690 2.280 1.207 0.541 0.913 0.652 CA 1.643 24 residues pruned to eliminate duplicates Z: 46 47.365 2.215 0.956 0.510 0.978 0.733 CA 1.651 46 residues pruned to eliminate duplicates Z: 49 43.016 2.164 0.981 0.474 0.917 0.646 CA 1.621 49 residues pruned to eliminate duplicates Z: 36 49.242 2.379 1.186 0.460 0.943 0.629 CB 1.768 36 residues pruned to eliminate duplicates Z: 24 35.093 2.236 1.078 0.562 0.913 0.739 CA 1.624 24 residues pruned to eliminate duplicates Z: 45 44.363 2.225 0.953 0.466 0.932 0.591 CB 1.710 45 residues pruned to eliminate duplicates Z: 34 35.090 2.197 1.019 0.394 0.909 0.485 CA 1.694 34 residues pruned to eliminate duplicates Z: 29 39.156 2.315 1.241 0.484 0.857 0.714 CA 1.691 29 residues pruned to eliminate duplicates Z: 80 72.421 2.326 0.941 0.568 0.962 0.734 CA 1.756 80 residues pruned to eliminate duplicates Z: 30 44.140 2.308 1.211 0.537 0.931 0.690 CA 1.664 30 residues pruned to eliminate duplicates Z: 103 70.007 2.254 0.979 0.494 0.922 0.618 CB 1.695 103 residues pruned to eliminate duplicates Z: 28 30.728 2.131 1.035 0.448 0.926 0.593 CA 1.552 28 residues pruned to eliminate duplicates Z: 42 45.218 2.292 0.972 0.489 0.951 0.610 CA 1.660 42 residues pruned to eliminate duplicates Z: 91 60.307 2.222 0.837 0.524 0.911 0.656 CA 1.669 91 residues pruned to eliminate duplicates Z: 96 70.263 2.263 0.961 0.532 0.926 0.642 CB 1.699 96 residues pruned to eliminate duplicates Z: 18 22.543 2.171 0.960 0.521 0.824 0.588 CA 1.528 18 residues pruned to eliminate duplicates Z: 58 54.141 2.276 1.038 0.476 0.930 0.719 CA 1.703 58 residues pruned to eliminate duplicates Z: 89 61.749 2.242 0.925 0.533 0.898 0.670 CB 1.644 89 residues pruned to eliminate duplicates Z: 49 45.299 2.289 0.896 0.464 0.917 0.583 CB 1.706 49 residues pruned to eliminate duplicates Z: 38 47.027 2.268 1.177 0.471 0.919 0.568 CB 1.755 38 residues pruned to eliminate duplicates Z: 90 65.627 2.291 0.888 0.485 0.955 0.596 CA 1.710 90 residues pruned to eliminate duplicates Z: 12 9.906 2.095 0.707 0.263 0.727 0.364 CB 1.506 12 residues pruned to eliminate duplicates Z: 49 50.484 2.291 1.044 0.470 0.938 0.604 CB 1.711 49 residues pruned to eliminate duplicates Z: 43 33.464 2.169 0.817 0.506 0.857 0.667 CB 1.520 43 residues pruned to eliminate duplicates Z: 119 79.423 2.282 0.867 0.564 0.949 0.653 CB 1.700 122 residues pruned to eliminate duplicates Z: 6 6.295 1.835 0.478 0.439 1.000 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 60 38.558 2.133 0.700 0.489 0.915 0.542 CB 1.530 60 residues pruned to eliminate duplicates Z: 70 47.049 2.213 0.873 0.509 0.870 0.580 CB 1.557 70 residues pruned to eliminate duplicates Z: 59 38.760 2.138 0.766 0.492 0.897 0.552 CB 1.516 59 residues pruned to eliminate duplicates Z: 91 58.931 2.211 0.881 0.511 0.900 0.656 CA 1.642 91 residues pruned to eliminate duplicates Z: 35 30.467 2.099 0.782 0.576 0.882 0.618 CB 1.471 35 residues pruned to eliminate duplicates Z: 15 19.907 2.112 0.893 0.576 0.714 0.643 CB 1.732 15 residues pruned to eliminate duplicates Z: 44 33.979 2.163 0.782 0.520 0.860 0.605 CB 1.532 44 residues pruned to eliminate duplicates Z: 44 32.320 2.091 0.967 0.507 0.814 0.558 CB 1.461 44 residues pruned to eliminate duplicates Z: 61 33.718 2.123 0.787 0.444 0.767 0.483 CB 1.586 61 residues pruned to eliminate duplicates Z: 54 45.480 2.205 0.958 0.449 0.925 0.547 CB 1.649 54 residues pruned to eliminate duplicates Z: 45 29.503 2.072 0.749 0.443 0.841 0.500 CB 1.548 45 residues pruned to eliminate duplicates Z: 70 52.289 2.230 1.012 0.510 0.870 0.609 CB 1.597 70 residues pruned to eliminate duplicates Z: 44 34.837 2.130 0.823 0.518 0.884 0.581 CB 1.521 41 residues pruned to eliminate duplicates Z: 6 6.349 1.733 0.479 0.356 1.000 0.600 CA 1.295 6 residues pruned to eliminate duplicates Z: 46 28.801 2.097 0.670 0.501 0.844 0.578 CB 1.450 47 residues pruned to eliminate duplicates Z: 14 19.051 2.057 0.630 0.748 0.923 0.615 CA 1.368 14 residues pruned to eliminate duplicates Z: 22 21.273 2.007 0.732 0.619 0.810 0.667 CB 1.474 22 residues pruned to eliminate duplicates Z: 21 24.162 2.095 0.651 0.690 0.900 0.750 CB 1.459 21 residues pruned to eliminate duplicates Z: 21 22.888 2.117 0.740 0.669 0.800 0.750 CB 1.485 21 residues pruned to eliminate duplicates Z: 90 52.002 2.161 0.839 0.487 0.865 0.562 CB 1.625 90 residues pruned to eliminate duplicates Z: 22 24.656 2.049 0.793 0.637 0.905 0.667 CB 1.423 22 residues pruned to eliminate duplicates Z: 22 25.657 2.062 0.750 0.653 0.905 0.667 CB 1.487 22 residues pruned to eliminate duplicates Z: 139 80.366 2.263 0.903 0.534 0.920 0.609 CB 1.670 139 residues pruned to eliminate duplicates Z: 22 22.938 2.059 0.883 0.612 0.857 0.619 CB 1.354 22 residues pruned to eliminate duplicates Z: 71 50.174 2.203 0.966 0.507 0.886 0.629 CB 1.553 71 residues pruned to eliminate duplicates Z: 12 23.105 2.211 0.835 0.881 0.909 0.727 CB 1.368 15 residues pruned to eliminate duplicates Z: 12 22.672 2.198 0.613 0.887 1.000 0.818 CA 1.390 12 residues pruned to eliminate duplicates Z: 31 21.875 2.018 0.840 0.455 0.833 0.533 CB 1.352 31 residues pruned to eliminate duplicates Z: 72 53.618 2.198 0.944 0.494 0.930 0.634 CB 1.611 72 residues pruned to eliminate duplicates Z: 71 57.680 2.232 1.030 0.544 0.900 0.614 CB 1.620 68 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 32 B: 115 C: 158 CC for partial structure against native data = 43.09 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.706 for dens.mod. cycle 1 = 0.300, Contrast = 0.657, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.786, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.808, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.825, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.831, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.836, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.838, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.839, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.839, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1650 peaks > 0.5 sigma used to seed fragment search Space for about 510 unique residues taking solvent into account 381 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 37.477 2.448 0.399 0.912 1.000 0.950 CA 1.732 B: 24 25.893 2.189 0.139 0.920 1.000 0.957 CA 1.526 21 residues pruned to eliminate duplicates C: 22 31.571 2.430 0.223 0.874 1.000 0.857 CA 1.688 24 residues pruned to eliminate duplicates D: 18 24.240 2.208 0.423 0.891 1.000 0.882 CA 1.345 18 residues pruned to eliminate duplicates E: 23 31.386 2.288 0.302 0.919 0.955 0.682 CA 1.658 23 residues pruned to eliminate duplicates F: 24 50.155 2.324 0.815 0.917 1.000 0.826 CA 1.751 22 residues pruned to eliminate duplicates G: 23 38.090 2.301 0.551 0.881 1.000 0.727 CA 1.649 23 residues pruned to eliminate duplicates H: 23 38.451 2.220 0.763 0.921 1.000 0.727 CA 1.474 I: 23 42.968 2.232 0.758 0.912 1.000 0.727 CA 1.653 24 residues pruned to eliminate duplicates J: 24 41.564 2.265 0.597 0.907 0.957 0.522 CA 1.779 24 residues pruned to eliminate duplicates K: 21 32.764 2.293 1.018 0.480 0.950 0.750 CA 1.701 L: 69 50.245 2.269 0.678 0.505 0.941 0.750 CA 1.692 44 residues pruned to eliminate duplicates M: 17 48.555 2.462 0.876 0.928 1.000 0.688 CA 1.841 17 residues pruned to eliminate duplicates N: 21 37.896 2.360 0.672 0.906 1.000 0.700 CA 1.528 21 residues pruned to eliminate duplicates O: 23 39.831 2.232 0.744 0.915 1.000 0.818 CA 1.542 22 residues pruned to eliminate duplicates P: 51 51.499 2.292 0.846 0.565 0.920 0.760 CA 1.757 47 residues pruned to eliminate duplicates Q: 43 36.718 2.161 0.910 0.452 0.929 0.571 CA 1.552 R: 51 57.103 2.319 0.935 0.596 0.960 0.660 CA 1.711 51 residues pruned to eliminate duplicates S: 23 33.964 2.186 0.625 0.927 1.000 0.818 CA 1.428 23 residues pruned to eliminate duplicates T: 16 26.744 2.206 0.992 0.628 0.867 0.600 CA 1.608 10 residues pruned to eliminate duplicates U: 67 42.712 2.183 0.784 0.472 0.894 0.606 CA 1.553 49 residues pruned to eliminate duplicates V: 23 29.366 2.205 0.379 0.925 1.000 0.909 CA 1.445 23 residues pruned to eliminate duplicates W: 11 22.086 2.096 0.923 0.693 0.900 0.800 CB 1.615 12 residues pruned to eliminate duplicates X: 96 55.084 2.150 0.773 0.536 0.926 0.705 CA 1.545 66 residues pruned to eliminate duplicates Y: 29 38.057 2.199 1.268 0.484 0.929 0.679 CA 1.578 29 residues pruned to eliminate duplicates Z: 22 48.214 2.266 0.977 0.920 1.000 0.667 CB 1.653 24 residues pruned to eliminate duplicates Z: 24 36.902 2.185 0.621 0.908 1.000 0.739 CA 1.543 24 residues pruned to eliminate duplicates Z: 17 48.777 2.432 0.970 0.945 1.000 1.000 CA 1.762 17 residues pruned to eliminate duplicates Z: 49 40.154 2.123 0.932 0.505 0.896 0.625 CA 1.569 49 residues pruned to eliminate duplicates Z: 30 33.892 2.161 1.057 0.487 0.931 0.621 CA 1.540 30 residues pruned to eliminate duplicates Z: 24 39.291 2.279 0.465 0.921 1.000 0.783 CA 1.726 24 residues pruned to eliminate duplicates Z: 23 30.293 2.204 0.544 0.922 1.000 0.955 CA 1.335 23 residues pruned to eliminate duplicates Z: 22 43.075 2.411 0.663 0.930 0.952 0.714 CA 1.721 22 residues pruned to eliminate duplicates Z: 10 15.332 2.102 0.914 0.759 0.778 0.667 CA 1.297 Z: 71 47.969 2.194 0.885 0.520 0.871 0.614 CB 1.561 29 residues pruned to eliminate duplicates Z: 43 31.549 2.135 0.796 0.534 0.833 0.548 CB 1.474 43 residues pruned to eliminate duplicates Z: 11 16.397 2.009 0.485 0.801 1.000 0.500 CA 1.335 10 residues pruned to eliminate duplicates Z: 22 31.064 2.332 0.384 0.845 0.952 0.714 CA 1.640 22 residues pruned to eliminate duplicates Z: 10 16.110 2.113 0.627 0.815 0.889 0.778 CA 1.337 10 residues pruned to eliminate duplicates Z: 60 43.038 2.101 0.926 0.463 0.898 0.678 CB 1.601 46 residues pruned to eliminate duplicates Z: 10 15.231 2.113 0.431 0.836 0.889 0.556 CA 1.414 10 residues pruned to eliminate duplicates Z: 22 42.927 2.376 0.739 0.903 0.952 0.714 CA 1.697 22 residues pruned to eliminate duplicates Z: 12 27.179 2.149 0.967 0.916 1.000 0.727 CA 1.369 15 residues pruned to eliminate duplicates Z: 12 20.799 2.197 0.640 0.845 0.909 0.818 CB 1.423 12 residues pruned to eliminate duplicates Z: 24 42.792 2.281 0.725 0.890 0.957 0.609 CA 1.705 24 residues pruned to eliminate duplicates Z: 65 46.991 2.210 0.929 0.439 0.891 0.547 CB 1.648 65 residues pruned to eliminate duplicates Z: 58 46.091 2.175 0.891 0.556 0.912 0.561 CB 1.541 58 residues pruned to eliminate duplicates Z: 88 61.173 2.266 0.797 0.545 0.920 0.563 CA 1.676 80 residues pruned to eliminate duplicates Z: 10 12.363 1.861 0.558 0.810 0.889 0.778 CA 1.220 Z: 20 22.187 2.032 0.836 0.518 0.947 0.632 CA 1.416 20 residues pruned to eliminate duplicates Z: 91 64.825 2.201 0.977 0.524 0.944 0.711 CB 1.623 87 residues pruned to eliminate duplicates Z: 49 34.645 2.092 0.799 0.491 0.875 0.667 CA 1.534 49 residues pruned to eliminate duplicates Z: 30 36.640 2.181 0.978 0.542 0.966 0.759 CA 1.567 30 residues pruned to eliminate duplicates Z: 23 39.052 2.187 0.779 0.932 1.000 0.773 CA 1.494 Z: 8 15.902 2.553 0.097 0.914 1.000 1.000 CA 1.518 8 residues pruned to eliminate duplicates Z: 33 30.966 2.086 0.897 0.573 0.875 0.656 CB 1.474 33 residues pruned to eliminate duplicates Z: 25 19.813 1.998 0.667 0.596 0.833 0.542 CB 1.330 26 residues pruned to eliminate duplicates Z: 12 26.696 2.223 0.821 0.872 1.000 0.818 CB 1.449 15 residues pruned to eliminate duplicates Z: 44 39.250 2.183 0.868 0.435 0.907 0.628 CB 1.731 44 residues pruned to eliminate duplicates Z: 27 46.062 2.204 1.239 0.621 1.000 0.692 CA 1.633 27 residues pruned to eliminate duplicates Z: 24 30.710 2.258 0.974 0.453 0.957 0.609 CB 1.575 4 residues pruned to eliminate duplicates Z: 45 28.013 2.090 0.691 0.519 0.818 0.568 CB 1.433 45 residues pruned to eliminate duplicates Z: 25 21.925 1.992 0.727 0.593 0.875 0.667 CB 1.360 25 residues pruned to eliminate duplicates Z: 8 18.577 2.220 0.615 0.904 1.000 0.714 CB 1.395 8 residues pruned to eliminate duplicates Z: 12 23.190 2.015 0.863 0.884 1.000 0.727 CA 1.346 Z: 35 30.462 2.077 0.855 0.600 0.853 0.735 CB 1.445 35 residues pruned to eliminate duplicates Z: 7 5.812 1.874 0.815 0.289 0.833 0.500 CA 1.061 7 residues pruned to eliminate duplicates Z: 43 40.075 2.123 1.081 0.498 0.905 0.690 CA 1.550 50 residues pruned to eliminate duplicates Z: 10 15.170 2.101 0.429 0.786 1.000 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 24 47.291 2.204 0.997 0.928 1.000 0.826 CA 1.569 23 residues pruned to eliminate duplicates Z: 12 25.376 2.230 0.732 0.883 1.000 0.727 CB 1.433 12 residues pruned to eliminate duplicates Z: 19 19.077 2.255 0.667 0.522 0.778 0.556 CA 1.505 19 residues pruned to eliminate duplicates Z: 43 20.813 1.960 0.518 0.504 0.857 0.524 CB 1.253 43 residues pruned to eliminate duplicates Z: 51 52.226 2.269 1.018 0.504 0.920 0.720 CA 1.746 51 residues pruned to eliminate duplicates Z: 69 55.547 2.284 0.757 0.545 0.912 0.632 CA 1.763 69 residues pruned to eliminate duplicates Z: 29 45.735 2.306 1.154 0.577 0.929 0.679 CB 1.739 29 residues pruned to eliminate duplicates Z: 28 30.644 2.177 0.982 0.483 0.889 0.556 CA 1.566 28 residues pruned to eliminate duplicates Z: 26 21.657 2.058 0.593 0.426 0.960 0.520 CA 1.486 10 residues pruned to eliminate duplicates Z: 9 12.885 1.868 0.592 0.805 1.000 0.625 CA 1.174 9 residues pruned to eliminate duplicates Z: 23 40.906 2.218 0.852 0.919 1.000 0.864 CA 1.496 23 residues pruned to eliminate duplicates Z: 24 34.094 2.171 0.592 0.900 1.000 0.739 CA 1.469 24 residues pruned to eliminate duplicates Z: 8 13.734 2.196 0.745 0.703 0.857 0.571 CA 1.315 8 residues pruned to eliminate duplicates Z: 18 24.405 2.184 0.696 0.528 0.941 0.529 CA 1.652 19 residues pruned to eliminate duplicates Z: 11 25.990 2.203 0.737 0.862 1.000 0.600 CB 1.576 11 residues pruned to eliminate duplicates Z: 11 16.721 1.913 0.706 0.804 1.000 0.800 CB 1.243 11 residues pruned to eliminate duplicates Z: 49 43.212 2.249 0.785 0.568 0.938 0.646 CB 1.551 49 residues pruned to eliminate duplicates Z: 22 45.438 2.294 0.862 0.926 1.000 0.857 CA 1.628 22 residues pruned to eliminate duplicates Z: 7 7.066 1.825 0.093 0.682 0.833 0.667 C 1.468 Z: 41 34.474 2.210 0.919 0.455 0.875 0.675 CA 1.538 41 residues pruned to eliminate duplicates Z: 47 47.682 2.284 0.871 0.602 0.913 0.630 CB 1.636 47 residues pruned to eliminate duplicates Z: 9 19.514 2.210 0.588 0.810 1.000 0.500 CA 1.500 9 residues pruned to eliminate duplicates Z: 17 21.854 2.074 0.924 0.526 0.875 0.500 CB 1.526 17 residues pruned to eliminate duplicates Z: 21 20.345 2.037 0.698 0.525 0.850 0.500 CA 1.511 21 residues pruned to eliminate duplicates Z: 86 56.784 2.277 0.781 0.516 0.906 0.624 CA 1.651 88 residues pruned to eliminate duplicates Z: 10 12.835 1.838 0.514 0.818 1.000 0.667 CA 1.167 10 residues pruned to eliminate duplicates Z: 19 20.665 1.981 0.569 0.783 0.944 0.889 CB 1.294 12 residues pruned to eliminate duplicates Z: 13 20.569 2.085 0.685 0.864 0.917 0.833 CB 1.352 13 residues pruned to eliminate duplicates Z: 13 21.376 1.988 0.798 0.870 1.000 0.750 CA 1.259 13 residues pruned to eliminate duplicates Z: 23 43.547 2.222 0.907 0.925 1.000 0.682 CA 1.537 23 residues pruned to eliminate duplicates Z: 18 20.103 2.122 0.522 0.594 0.882 0.588 CA 1.565 18 residues pruned to eliminate duplicates Z: 20 21.489 2.122 0.681 0.559 0.895 0.474 CA 1.459 20 residues pruned to eliminate duplicates Z: 10 5.827 1.960 -0.184 0.559 0.889 0.667 CB 1.290 Z: 13 5.516 1.721 0.194 0.382 0.750 0.417 CB 1.172 Z: 11 21.810 2.163 0.614 0.890 1.000 0.800 CB 1.421 14 residues pruned to eliminate duplicates Z: 91 62.072 2.208 0.925 0.525 0.922 0.700 CB 1.629 91 residues pruned to eliminate duplicates Z: 39 39.366 2.227 1.042 0.448 0.921 0.711 CA 1.609 39 residues pruned to eliminate duplicates Z: 13 17.969 1.931 0.716 0.821 1.000 0.667 CA 1.185 13 residues pruned to eliminate duplicates Z: 22 29.716 2.319 0.366 0.877 0.952 0.810 CA 1.561 22 residues pruned to eliminate duplicates Z: 23 39.986 2.214 0.779 0.919 1.000 0.864 CA 1.526 23 residues pruned to eliminate duplicates Z: 21 23.303 2.043 0.644 0.701 1.000 0.700 CB 1.292 16 residues pruned to eliminate duplicates Z: 8 9.171 1.866 0.595 0.437 0.857 0.429 CB 1.450 8 residues pruned to eliminate duplicates Z: 12 16.073 2.083 0.601 0.453 1.000 0.636 CA 1.524 37 residues pruned to eliminate duplicates Z: 11 19.417 2.165 0.396 0.878 1.000 0.600 CA 1.474 11 residues pruned to eliminate duplicates Z: 47 44.137 2.150 0.951 0.570 0.935 0.739 CA 1.551 47 residues pruned to eliminate duplicates Z: 10 13.161 1.826 0.586 0.785 1.000 0.556 CA 1.179 Z: 13 23.124 1.951 0.920 0.882 1.000 0.750 CA 1.290 13 residues pruned to eliminate duplicates Z: 22 45.107 2.383 0.703 0.905 1.000 0.762 CA 1.726 22 residues pruned to eliminate duplicates Z: 35 35.813 2.128 0.911 0.527 0.971 0.706 CB 1.515 35 residues pruned to eliminate duplicates Z: 47 42.121 2.138 0.990 0.533 0.935 0.674 CA 1.511 47 residues pruned to eliminate duplicates 6 1.602 0.982 1.028 0.290 0.600 0.400 O 0.758 ? Z: 22 33.508 2.157 0.944 0.549 1.000 0.667 CB 1.662 22 residues pruned to eliminate duplicates Z: 10 14.919 1.843 0.824 0.803 0.889 0.667 CA 1.278 10 residues pruned to eliminate duplicates Z: 13 19.728 1.955 0.771 0.830 1.000 0.833 CA 1.237 13 residues pruned to eliminate duplicates Z: 30 43.353 2.298 1.261 0.570 0.897 0.621 CA 1.616 30 residues pruned to eliminate duplicates Z: 23 20.635 1.994 0.743 0.532 0.864 0.727 CB 1.421 23 residues pruned to eliminate duplicates Z: 52 50.115 2.276 0.806 0.579 0.922 0.647 CA 1.718 52 residues pruned to eliminate duplicates Z: 10 13.947 1.802 0.666 0.759 1.000 0.444 CA 1.230 10 residues pruned to eliminate duplicates Z: 71 51.942 2.219 0.993 0.513 0.871 0.543 CB 1.590 71 residues pruned to eliminate duplicates Z: 22 19.976 2.065 0.686 0.648 0.857 0.667 CB 1.273 19 residues pruned to eliminate duplicates Z: 12 24.834 1.879 1.264 0.886 1.000 0.636 CB 1.270 12 residues pruned to eliminate duplicates Z: 60 38.818 2.093 0.890 0.459 0.898 0.678 CA 1.483 60 residues pruned to eliminate duplicates Z: 78 65.287 2.303 0.907 0.567 0.896 0.597 CA 1.771 78 residues pruned to eliminate duplicates Z: 12 6.531 1.757 0.006 0.612 0.818 0.727 CB 1.224 7 residues pruned to eliminate duplicates Z: 53 46.119 2.226 0.678 0.562 0.942 0.635 CA 1.711 53 residues pruned to eliminate duplicates Z: 14 20.862 2.043 1.107 0.565 0.846 0.769 CB 1.491 14 residues pruned to eliminate duplicates Z: 53 41.033 2.214 0.964 0.469 0.865 0.558 CB 1.562 53 residues pruned to eliminate duplicates Z: 66 48.508 2.206 0.812 0.542 0.908 0.569 CB 1.592 56 residues pruned to eliminate duplicates Z: 24 31.073 2.163 0.468 0.927 1.000 0.870 CA 1.430 24 residues pruned to eliminate duplicates Z: 27 14.497 1.795 0.597 0.569 0.885 0.577 CB 1.049 23 residues pruned to eliminate duplicates Z: 12 8.543 1.671 0.578 0.510 0.909 0.545 N 1.064 Z: 24 42.791 2.179 0.833 0.903 1.000 0.739 CB 1.592 24 residues pruned to eliminate duplicates Z: 55 49.112 2.242 0.790 0.539 0.926 0.667 CB 1.731 55 residues pruned to eliminate duplicates Z: 18 25.031 2.305 0.935 0.462 0.882 0.647 CB 1.603 18 residues pruned to eliminate duplicates Z: 24 17.705 1.981 0.375 0.591 0.913 0.783 CB 1.361 24 residues pruned to eliminate duplicates Z: 30 42.374 2.183 1.181 0.564 0.966 0.793 CA 1.608 30 residues pruned to eliminate duplicates Z: 18 23.821 2.238 0.532 0.595 0.941 0.588 CA 1.635 18 residues pruned to eliminate duplicates Z: 21 19.402 1.914 0.825 0.402 0.850 0.500 CA 1.620 21 residues pruned to eliminate duplicates Z: 11 8.956 1.724 0.651 0.590 0.800 0.600 CB 1.141 Z: 8 2.783 1.629 0.082 0.394 0.571 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 29 34.693 2.266 0.763 0.627 0.893 0.679 CA 1.631 27 residues pruned to eliminate duplicates Z: 10 14.062 1.865 0.745 0.760 1.000 0.556 CA 1.143 10 residues pruned to eliminate duplicates 6 1.608 1.644 0.091 0.554 0.800 0.400 CB 0.476 ? Z: 24 42.127 2.244 0.677 0.917 1.000 0.739 CA 1.647 24 residues pruned to eliminate duplicates Z: 35 40.771 2.217 0.900 0.644 0.941 0.647 CB 1.542 35 residues pruned to eliminate duplicates Z: 7 5.796 1.938 0.060 0.561 0.833 0.500 CB 1.302 Z: 11 6.818 1.659 0.878 0.277 0.700 0.600 CA 1.271 11 residues pruned to eliminate duplicates Z: 23 46.151 2.195 1.074 0.910 0.955 0.455 CB 1.606 23 residues pruned to eliminate duplicates Z: 30 40.479 2.211 1.118 0.556 0.931 0.793 CA 1.632 30 residues pruned to eliminate duplicates Z: 7 8.406 1.722 0.377 0.798 1.000 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 5.668 1.931 0.050 0.624 0.800 0.600 CB 1.390 Z: 13 19.959 2.018 0.607 0.852 1.000 0.667 CA 1.315 13 residues pruned to eliminate duplicates Z: 10 13.244 1.846 0.568 0.784 1.000 0.667 CA 1.188 10 residues pruned to eliminate duplicates Z: 31 37.879 2.133 1.100 0.546 0.933 0.767 CA 1.582 30 residues pruned to eliminate duplicates Z: 110 66.360 2.293 0.819 0.497 0.899 0.550 CA 1.699 110 residues pruned to eliminate duplicates Z: 31 25.140 2.028 0.839 0.436 0.867 0.567 CB 1.518 31 residues pruned to eliminate duplicates Z: 6 5.181 1.546 0.174 0.802 0.800 0.600 N 1.225 Z: 71 49.731 2.193 0.894 0.503 0.900 0.557 CB 1.585 71 residues pruned to eliminate duplicates Z: 8 9.384 1.795 0.728 0.642 0.857 0.571 CB 1.168 Z: 29 21.303 1.963 0.720 0.426 0.857 0.464 CB 1.503 29 residues pruned to eliminate duplicates Z: 40 41.263 2.245 0.980 0.441 0.923 0.615 CA 1.711 46 residues pruned to eliminate duplicates Z: 46 46.952 2.198 1.022 0.575 0.933 0.689 CA 1.570 46 residues pruned to eliminate duplicates Z: 18 25.284 2.058 0.881 0.549 1.000 0.706 CA 1.510 13 residues pruned to eliminate duplicates Z: 8 9.629 2.099 0.522 0.345 0.857 0.286 CB 1.572 8 residues pruned to eliminate duplicates Z: 6 3.221 1.453 0.457 0.291 0.800 0.400 N 1.075 Z: 21 43.181 2.371 0.870 0.924 1.000 0.700 CA 1.530 21 residues pruned to eliminate duplicates Z: 8 7.070 1.845 0.044 0.659 1.000 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 43 34.546 2.114 0.931 0.464 0.881 0.571 CA 1.538 77 residues pruned to eliminate duplicates Z: 22 27.609 2.178 0.794 0.547 0.905 0.762 CA 1.628 22 residues pruned to eliminate duplicates Z: 24 41.646 2.147 0.861 0.906 1.000 0.826 CA 1.546 Z: 8 10.227 1.891 0.448 0.601 0.857 0.714 N 1.495 Z: 10 13.916 1.837 0.703 0.840 1.000 0.556 CA 1.107 10 residues pruned to eliminate duplicates Z: 10 14.343 2.023 0.379 0.826 1.000 0.556 CA 1.293 10 residues pruned to eliminate duplicates Z: 15 7.343 1.724 0.161 0.349 0.857 0.357 CB 1.347 14 residues pruned to eliminate duplicates Z: 6 4.512 1.760 0.646 0.366 0.800 0.400 CB 1.005 Z: 61 42.334 2.127 0.823 0.517 0.933 0.683 CA 1.485 61 residues pruned to eliminate duplicates Z: 6 2.190 1.543 -0.160 0.480 1.000 0.600 C 0.771 6 residues pruned to eliminate duplicates Z: 19 14.933 1.924 0.544 0.407 0.889 0.389 CA 1.469 19 residues pruned to eliminate duplicates Z: 24 18.529 1.976 0.634 0.638 0.826 0.783 CB 1.273 24 residues pruned to eliminate duplicates Z: 73 45.548 2.153 0.883 0.513 0.875 0.556 CB 1.493 73 residues pruned to eliminate duplicates Z: 20 20.125 1.950 0.723 0.460 1.000 0.684 CB 1.431 20 residues pruned to eliminate duplicates Z: 32 27.582 2.101 0.733 0.501 0.903 0.516 CB 1.505 32 residues pruned to eliminate duplicates Z: 20 18.021 2.037 0.539 0.451 0.842 0.684 CA 1.647 20 residues pruned to eliminate duplicates Z: 38 21.490 2.047 0.782 0.324 0.838 0.405 CA 1.402 38 residues pruned to eliminate duplicates Z: 6 5.907 2.004 0.371 0.490 0.800 0.800 CA 1.214 6 residues pruned to eliminate duplicates Z: 19 7.139 1.701 0.101 0.357 0.833 0.500 CB 1.258 Z: 11 7.415 1.744 0.796 0.417 0.800 0.700 CB 1.021 11 residues pruned to eliminate duplicates Z: 6 4.720 1.661 0.383 0.525 1.000 0.800 CB 0.897 Z: 14 22.759 2.094 0.929 0.641 1.000 0.846 CA 1.370 14 residues pruned to eliminate duplicates Z: 10 9.422 1.923 0.315 0.435 0.889 0.667 CA 1.495 10 residues pruned to eliminate duplicates Z: 65 44.962 2.109 0.851 0.525 0.922 0.672 CB 1.524 78 residues pruned to eliminate duplicates Z: 25 29.027 2.209 1.125 0.473 0.875 0.583 CA 1.483 25 residues pruned to eliminate duplicates Z: 69 54.572 2.277 0.827 0.547 0.912 0.691 CA 1.666 69 residues pruned to eliminate duplicates Z: 6 2.474 1.483 0.226 0.433 0.600 0.400 O 1.087 6 residues pruned to eliminate duplicates Z: 8 6.855 1.909 0.702 0.489 0.857 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 10 12.618 2.127 0.300 0.804 0.889 0.556 CA 1.313 10 residues pruned to eliminate duplicates Z: 6 6.026 1.631 0.494 0.665 1.000 0.600 CB 0.949 Z: 10 21.763 2.148 1.091 0.886 0.889 0.556 CB 1.311 10 residues pruned to eliminate duplicates Z: 22 23.638 1.981 0.904 0.581 0.905 0.619 CB 1.398 22 residues pruned to eliminate duplicates Z: 9 5.637 1.648 0.167 0.616 0.875 0.750 CB 1.061 9 residues pruned to eliminate duplicates Z: 46 40.464 2.251 0.745 0.578 0.911 0.733 CB 1.564 46 residues pruned to eliminate duplicates Z: 8 6.052 1.713 0.032 0.370 1.000 0.571 CB 1.488 5 residues pruned to eliminate duplicates Z: 29 23.792 2.149 0.749 0.474 0.750 0.500 CB 1.638 35 residues pruned to eliminate duplicates Z: 18 27.990 2.250 0.619 0.695 0.941 0.706 CA 1.656 18 residues pruned to eliminate duplicates Z: 17 15.383 1.998 0.591 0.381 0.938 0.562 CA 1.466 17 residues pruned to eliminate duplicates Z: 20 7.207 1.745 0.185 0.315 0.842 0.474 CB 1.164 21 residues pruned to eliminate duplicates Z: 46 18.730 1.863 0.495 0.495 0.800 0.644 CB 1.260 46 residues pruned to eliminate duplicates Z: 10 8.734 1.841 0.424 0.492 0.889 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 6 7.331 1.812 0.011 0.612 1.000 0.600 O 1.608 5 residues pruned to eliminate duplicates Z: 7 2.621 1.505 -0.257 0.583 1.000 0.833 CB 0.884 Z: 84 53.017 2.194 0.766 0.481 0.928 0.530 CA 1.651 84 residues pruned to eliminate duplicates Z: 9 5.101 1.784 0.233 0.516 0.750 0.625 CB 1.076 Z: 11 2.428 1.376 0.676 0.170 0.700 0.400 CB 0.710 11 residues pruned to eliminate duplicates Z: 10 5.902 1.734 0.299 0.437 0.778 0.444 CB 1.200 7 residues pruned to eliminate duplicates Z: 51 43.184 2.178 0.796 0.547 0.920 0.680 CA 1.622 51 residues pruned to eliminate duplicates 6 1.265 1.245 0.265 0.321 0.600 0.600 CB 0.729 ? Z: 9 17.253 2.408 0.365 0.885 1.000 1.000 CA 1.341 9 residues pruned to eliminate duplicates Z: 9 8.335 1.949 0.418 0.246 1.000 0.500 CA 1.429 9 residues pruned to eliminate duplicates Z: 10 5.239 1.738 0.163 0.429 0.778 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 20 16.069 2.043 0.770 0.378 0.789 0.421 CB 1.471 20 residues pruned to eliminate duplicates Z: 34 40.812 2.174 1.047 0.542 0.970 0.667 CB 1.581 34 residues pruned to eliminate duplicates Z: 11 13.385 2.101 0.442 0.547 0.900 0.600 CA 1.482 20 residues pruned to eliminate duplicates Z: 6 5.404 1.612 0.611 0.403 0.800 0.400 C 1.287 Z: 49 36.929 2.228 0.699 0.545 0.917 0.708 CB 1.470 73 residues pruned to eliminate duplicates Z: 29 38.141 2.202 1.101 0.527 0.929 0.786 CA 1.634 29 residues pruned to eliminate duplicates Z: 11 23.111 2.074 0.965 0.892 1.000 0.500 CA 1.288 11 residues pruned to eliminate duplicates Z: 91 69.173 2.273 0.921 0.532 0.944 0.633 CA 1.713 97 residues pruned to eliminate duplicates Z: 44 31.823 2.091 0.690 0.566 0.930 0.651 CB 1.385 44 residues pruned to eliminate duplicates Z: 18 24.895 2.180 1.009 0.509 0.882 0.706 CA 1.549 18 residues pruned to eliminate duplicates Z: 6 4.238 1.684 -0.173 0.724 1.000 0.800 C 1.112 Z: 12 11.784 1.925 0.927 0.492 0.727 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 13 8.999 1.781 0.385 0.547 0.750 0.417 CB 1.341 13 residues pruned to eliminate duplicates 6 1.127 1.222 0.426 0.494 0.600 0.600 CB 0.485 ? Z: 17 24.928 2.027 1.032 0.556 0.938 0.688 CB 1.529 17 residues pruned to eliminate duplicates Z: 40 17.905 1.830 0.494 0.524 0.846 0.590 CB 1.210 40 residues pruned to eliminate duplicates Z: 10 3.339 1.496 0.125 0.467 0.778 0.778 CB 0.879 10 residues pruned to eliminate duplicates Z: 17 11.008 1.846 1.025 0.205 0.750 0.562 CA 1.393 17 residues pruned to eliminate duplicates Z: 11 7.642 2.029 -0.175 0.477 1.000 0.700 CB 1.478 9 residues pruned to eliminate duplicates Z: 6 2.976 1.569 -0.123 0.675 1.000 0.800 CB 0.823 6 residues pruned to eliminate duplicates Z: 20 26.369 2.031 0.917 0.577 0.947 0.737 CA 1.524 20 residues pruned to eliminate duplicates Z: 22 13.409 1.839 0.539 0.524 0.762 0.524 CA 1.326 22 residues pruned to eliminate duplicates Z: 18 18.354 1.996 0.472 0.770 0.882 0.706 CB 1.352 18 residues pruned to eliminate duplicates Z: 6 8.159 1.617 1.003 0.478 1.000 0.600 C 1.151 Z: 47 45.618 2.240 0.983 0.596 0.913 0.543 CB 1.513 47 residues pruned to eliminate duplicates Z: 6 2.909 1.009 0.597 0.675 1.000 0.800 N 0.687 Z: 9 6.669 1.855 -0.058 0.518 1.000 0.375 CB 1.325 9 residues pruned to eliminate duplicates Z: 6 8.792 2.063 0.514 0.415 1.000 0.600 CA 1.376 6 residues pruned to eliminate duplicates Z: 45 42.594 2.156 0.938 0.492 0.955 0.614 CB 1.623 45 residues pruned to eliminate duplicates Z: 16 8.339 1.909 0.024 0.539 0.800 0.533 CB 1.324 18 residues pruned to eliminate duplicates Z: 11 3.137 1.490 0.297 0.230 0.900 0.600 CB 0.781 Z: 20 11.110 1.757 0.676 0.373 0.842 0.526 CB 1.177 20 residues pruned to eliminate duplicates Z: 67 58.180 2.292 0.761 0.567 0.955 0.697 CB 1.742 67 residues pruned to eliminate duplicates Z: 21 20.555 2.039 0.556 0.723 0.850 0.750 CB 1.393 21 residues pruned to eliminate duplicates Z: 32 28.861 2.019 0.635 0.659 0.968 0.548 CB 1.400 40 residues pruned to eliminate duplicates Z: 30 35.723 2.199 0.920 0.499 0.931 0.586 CB 1.689 30 residues pruned to eliminate duplicates Z: 6 10.163 1.543 0.713 0.880 1.000 1.000 N 1.246 Z: 8 5.394 1.695 -0.094 0.575 1.000 0.857 CB 1.234 Z: 21 26.664 2.100 0.736 0.711 0.950 0.750 CB 1.421 21 residues pruned to eliminate duplicates Z: 11 11.633 2.046 0.434 0.459 1.000 0.600 CA 1.307 11 residues pruned to eliminate duplicates Z: 17 22.097 2.062 1.262 0.439 0.875 0.688 CB 1.441 17 residues pruned to eliminate duplicates Z: 22 21.585 2.019 0.595 0.511 0.952 0.524 CB 1.519 22 residues pruned to eliminate duplicates Z: 56 53.977 2.203 0.849 0.550 0.982 0.691 CB 1.733 56 residues pruned to eliminate duplicates Z: 20 20.395 2.078 0.540 0.556 0.895 0.632 CA 1.548 19 residues pruned to eliminate duplicates Z: 37 37.258 2.188 0.801 0.498 0.944 0.722 CB 1.672 37 residues pruned to eliminate duplicates Z: 13 15.546 1.943 0.585 0.853 1.000 0.917 CA 1.077 13 residues pruned to eliminate duplicates Z: 13 4.067 1.573 0.237 0.355 0.667 0.333 C 1.059 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.746 1.495 0.364 0.436 1.000 0.800 CA 0.878 Z: 6 5.817 1.758 1.326 0.286 1.000 0.400 CA 0.809 5 residues pruned to eliminate duplicates Z: 6 6.044 1.778 0.744 0.304 1.000 0.400 CA 1.084 Z: 12 17.969 2.073 0.608 0.634 1.000 0.455 CA 1.433 12 residues pruned to eliminate duplicates Z: 19 25.274 2.239 0.841 0.559 0.889 0.444 CA 1.535 38 residues pruned to eliminate duplicates Z: 19 26.655 2.211 0.864 0.532 1.000 0.556 CA 1.477 19 residues pruned to eliminate duplicates Z: 19 27.040 2.273 0.689 0.552 1.000 0.556 CA 1.578 19 residues pruned to eliminate duplicates Z: 19 24.781 2.268 0.796 0.550 0.889 0.722 CA 1.535 19 residues pruned to eliminate duplicates Z: 19 26.269 2.260 0.705 0.537 1.000 0.500 CA 1.550 19 residues pruned to eliminate duplicates Z: 19 24.195 2.254 0.822 0.509 0.889 0.444 CA 1.547 19 residues pruned to eliminate duplicates Z: 19 23.213 2.251 0.601 0.540 0.944 0.500 CA 1.546 19 residues pruned to eliminate duplicates Z: 20 24.325 2.209 0.676 0.503 0.947 0.474 CA 1.585 20 residues pruned to eliminate duplicates Z: 19 24.583 2.207 0.730 0.520 1.000 0.556 CA 1.488 19 residues pruned to eliminate duplicates Z: 18 22.813 2.226 0.708 0.530 1.000 0.529 CA 1.412 18 residues pruned to eliminate duplicates Z: 115 72.258 2.296 0.850 0.523 0.930 0.649 CA 1.675 115 residues pruned to eliminate duplicates Z: 19 21.594 2.163 0.697 0.396 0.944 0.444 CB 1.639 19 residues pruned to eliminate duplicates Z: 18 26.866 2.257 1.041 0.408 0.941 0.647 CB 1.656 18 residues pruned to eliminate duplicates Z: 75 51.142 2.262 0.727 0.488 0.905 0.554 CA 1.702 75 residues pruned to eliminate duplicates Z: 86 55.254 2.269 0.755 0.514 0.894 0.624 CB 1.659 86 residues pruned to eliminate duplicates Z: 88 57.668 2.282 0.703 0.520 0.920 0.563 CA 1.696 88 residues pruned to eliminate duplicates Z: 68 57.494 2.304 0.740 0.566 0.955 0.657 CA 1.721 68 residues pruned to eliminate duplicates Z: 88 56.872 2.270 0.790 0.524 0.897 0.586 CA 1.635 88 residues pruned to eliminate duplicates Z: 67 54.559 2.298 0.711 0.544 0.955 0.636 CA 1.713 67 residues pruned to eliminate duplicates Z: 88 52.037 2.263 0.712 0.510 0.897 0.609 CA 1.590 88 residues pruned to eliminate duplicates Z: 88 59.043 2.275 0.760 0.519 0.943 0.598 CA 1.646 88 residues pruned to eliminate duplicates Z: 93 61.480 2.255 0.857 0.512 0.913 0.630 CA 1.658 93 residues pruned to eliminate duplicates Z: 26 13.210 1.964 0.708 0.229 0.760 0.360 CB 1.422 26 residues pruned to eliminate duplicates Z: 31 37.705 2.226 0.934 0.609 0.933 0.633 CA 1.545 Z: 25 38.011 2.155 0.773 0.833 0.958 0.667 CA 1.590 25 residues pruned to eliminate duplicates Z: 32 41.583 2.230 0.890 0.630 0.968 0.548 CA 1.621 31 residues pruned to eliminate duplicates Z: 25 38.260 2.143 0.707 0.922 1.000 0.833 CA 1.501 27 residues pruned to eliminate duplicates Z: 23 38.296 2.206 0.746 0.921 1.000 0.773 CA 1.491 23 residues pruned to eliminate duplicates Z: 50 44.137 2.167 0.829 0.580 0.939 0.673 CA 1.568 80 residues pruned to eliminate duplicates Z: 29 41.223 2.302 1.044 0.663 0.893 0.571 CB 1.594 Z: 24 39.049 2.171 0.792 0.898 0.957 0.783 CA 1.565 24 residues pruned to eliminate duplicates Z: 28 48.634 2.347 0.945 0.698 1.000 0.630 CA 1.711 29 residues pruned to eliminate duplicates Z: 22 42.651 2.316 0.755 0.922 1.000 0.905 CA 1.610 22 residues pruned to eliminate duplicates Z: 28 42.200 2.339 0.879 0.694 0.926 0.630 CB 1.672 28 residues pruned to eliminate duplicates Z: 29 45.165 2.329 1.049 0.661 0.964 0.607 CA 1.597 29 residues pruned to eliminate duplicates Z: 22 38.466 2.295 0.692 0.929 1.000 0.857 CA 1.513 22 residues pruned to eliminate duplicates Z: 42 38.744 2.203 0.872 0.565 0.902 0.512 CA 1.526 70 residues pruned to eliminate duplicates Z: 29 44.383 2.306 0.915 0.667 0.964 0.821 CA 1.688 Z: 22 39.723 2.316 0.727 0.923 1.000 0.857 CA 1.522 22 residues pruned to eliminate duplicates Z: 29 41.515 2.288 0.924 0.665 0.929 0.643 CB 1.647 29 residues pruned to eliminate duplicates Z: 29 45.668 2.321 0.886 0.659 1.000 0.607 CA 1.702 29 residues pruned to eliminate duplicates Z: 23 39.632 2.210 0.872 0.906 1.000 0.818 CA 1.453 23 residues pruned to eliminate duplicates Z: 33 37.221 2.138 0.970 0.603 0.938 0.562 CA 1.510 33 residues pruned to eliminate duplicates Z: 49 44.294 2.177 0.957 0.533 0.979 0.625 CA 1.484 78 residues pruned to eliminate duplicates Z: 28 51.460 2.343 1.017 0.693 1.000 0.667 CA 1.757 Z: 6 10.069 1.716 0.854 0.489 1.000 0.800 CB 1.430 5 residues pruned to eliminate duplicates Z: 6 2.280 1.294 0.325 0.467 0.800 0.600 CA 0.769 6 1.498 1.432 -0.201 0.309 1.000 0.400 CA 0.723 ? Z: 6 9.367 2.078 0.286 0.626 1.000 0.800 CA 1.391 6 residues pruned to eliminate duplicates Z: 61 41.668 2.131 0.804 0.495 0.933 0.667 CA 1.507 67 residues pruned to eliminate duplicates Z: 22 21.717 2.061 0.843 0.510 0.905 0.714 CA 1.366 22 residues pruned to eliminate duplicates Z: 20 20.950 1.996 0.719 0.543 0.947 0.737 CA 1.418 20 residues pruned to eliminate duplicates Z: 28 16.506 1.815 0.695 0.397 0.926 0.556 CA 1.244 28 residues pruned to eliminate duplicates Z: 18 25.766 2.188 0.780 0.552 1.000 0.647 CA 1.525 18 residues pruned to eliminate duplicates Z: 47 42.982 2.178 0.955 0.520 0.935 0.674 CA 1.560 47 residues pruned to eliminate duplicates Z: 48 39.648 2.148 0.928 0.510 0.915 0.660 CA 1.511 48 residues pruned to eliminate duplicates Z: 48 44.558 2.156 0.913 0.546 0.936 0.660 CB 1.609 48 residues pruned to eliminate duplicates Z: 45 50.587 2.201 1.080 0.557 0.977 0.750 CA 1.613 45 residues pruned to eliminate duplicates Z: 67 49.521 2.115 0.857 0.524 0.970 0.712 CA 1.563 67 residues pruned to eliminate duplicates Z: 47 44.312 2.161 0.915 0.537 0.978 0.761 CA 1.556 47 residues pruned to eliminate duplicates Z: 11 23.713 2.202 0.996 0.588 1.000 0.700 CB 1.568 11 residues pruned to eliminate duplicates Z: 30 34.806 2.176 1.036 0.500 0.931 0.759 CA 1.566 30 residues pruned to eliminate duplicates Z: 29 32.668 2.198 1.005 0.481 0.893 0.607 CA 1.599 29 residues pruned to eliminate duplicates Z: 27 33.947 2.154 1.133 0.480 0.962 0.654 CA 1.537 27 residues pruned to eliminate duplicates Z: 24 38.632 2.209 1.160 0.537 1.000 0.826 CA 1.629 24 residues pruned to eliminate duplicates Z: 15 26.550 2.098 1.163 0.491 1.000 0.714 CA 1.579 15 residues pruned to eliminate duplicates Z: 30 41.229 2.213 1.247 0.528 0.931 0.793 CA 1.609 30 residues pruned to eliminate duplicates Z: 29 42.524 2.243 1.087 0.544 1.000 0.714 CA 1.645 29 residues pruned to eliminate duplicates Z: 31 32.664 2.186 1.043 0.508 0.900 0.667 CA 1.472 31 residues pruned to eliminate duplicates Z: 31 33.804 2.178 0.933 0.517 0.900 0.767 CA 1.601 31 residues pruned to eliminate duplicates Z: 31 38.992 2.170 1.208 0.559 0.900 0.733 CA 1.559 31 residues pruned to eliminate duplicates Z: 46 31.851 2.054 1.082 0.390 0.844 0.600 CA 1.477 46 residues pruned to eliminate duplicates Z: 32 40.954 2.159 1.246 0.540 0.903 0.742 CA 1.616 32 residues pruned to eliminate duplicates Z: 32 30.269 2.149 0.948 0.506 0.871 0.581 CA 1.481 32 residues pruned to eliminate duplicates Z: 29 40.379 2.193 1.058 0.597 0.964 0.679 CA 1.599 29 residues pruned to eliminate duplicates Z: 49 39.810 2.109 0.823 0.489 0.979 0.604 CA 1.542 49 residues pruned to eliminate duplicates Z: 30 34.465 2.183 0.960 0.490 0.931 0.690 CA 1.623 30 residues pruned to eliminate duplicates Z: 72 43.176 2.065 0.769 0.539 0.930 0.648 CB 1.453 72 residues pruned to eliminate duplicates Z: 30 40.097 2.219 1.044 0.548 0.966 0.724 CA 1.622 30 residues pruned to eliminate duplicates Z: 29 35.634 2.157 0.958 0.562 0.929 0.643 CA 1.617 29 residues pruned to eliminate duplicates Z: 30 38.656 2.203 0.962 0.543 0.966 0.690 CA 1.648 30 residues pruned to eliminate duplicates Z: 32 36.035 2.186 1.102 0.524 0.903 0.710 CA 1.524 32 residues pruned to eliminate duplicates Z: 32 30.235 2.163 0.926 0.491 0.903 0.645 CA 1.457 32 residues pruned to eliminate duplicates Z: 19 11.758 1.859 0.915 0.266 0.722 0.333 CB 1.408 19 residues pruned to eliminate duplicates Z: 22 14.343 1.927 0.819 0.381 0.810 0.619 CB 1.252 22 residues pruned to eliminate duplicates Z: 44 38.024 2.101 1.028 0.516 0.884 0.605 CA 1.516 44 residues pruned to eliminate duplicates Z: 30 33.630 2.173 1.054 0.523 0.862 0.655 CA 1.586 30 residues pruned to eliminate duplicates Z: 32 34.113 2.144 1.086 0.512 0.871 0.645 CA 1.554 32 residues pruned to eliminate duplicates Z: 19 18.955 1.992 0.756 0.508 0.889 0.722 CB 1.426 19 residues pruned to eliminate duplicates Z: 13 11.871 1.939 0.806 0.362 0.917 0.583 CA 1.239 13 residues pruned to eliminate duplicates Z: 19 19.619 2.018 0.689 0.509 0.889 0.611 CB 1.513 19 residues pruned to eliminate duplicates Z: 49 23.362 1.869 0.585 0.515 0.917 0.562 CB 1.223 49 residues pruned to eliminate duplicates Z: 20 17.408 1.987 0.589 0.506 0.895 0.526 CB 1.406 20 residues pruned to eliminate duplicates Z: 19 20.786 2.017 0.676 0.503 1.000 0.778 CB 1.445 19 residues pruned to eliminate duplicates Z: 14 16.766 2.094 0.678 0.431 0.923 0.538 CB 1.540 14 residues pruned to eliminate duplicates Z: 42 28.729 1.993 0.696 0.553 0.927 0.585 CB 1.360 42 residues pruned to eliminate duplicates Z: 42 23.908 1.969 0.565 0.529 0.878 0.683 CB 1.341 42 residues pruned to eliminate duplicates Z: 15 19.442 2.011 0.843 0.499 1.000 0.429 CB 1.404 15 residues pruned to eliminate duplicates Z: 48 39.745 2.138 0.934 0.475 0.894 0.681 CB 1.608 48 residues pruned to eliminate duplicates Z: 18 17.805 2.073 0.613 0.488 0.882 0.588 CB 1.482 18 residues pruned to eliminate duplicates Z: 44 24.224 1.943 0.701 0.497 0.884 0.535 CB 1.268 44 residues pruned to eliminate duplicates Z: 44 25.025 1.944 0.591 0.531 0.930 0.628 CB 1.287 44 residues pruned to eliminate duplicates Z: 19 19.379 2.040 0.675 0.495 0.889 0.389 CB 1.511 19 residues pruned to eliminate duplicates Z: 40 24.691 1.969 0.592 0.580 0.846 0.538 CB 1.381 40 residues pruned to eliminate duplicates Z: 37 28.030 1.997 0.704 0.639 0.861 0.694 CB 1.400 37 residues pruned to eliminate duplicates Z: 18 21.181 1.962 0.681 0.551 1.000 0.588 CA 1.482 18 residues pruned to eliminate duplicates Z: 26 16.549 1.836 0.618 0.588 0.920 0.600 CB 1.113 26 residues pruned to eliminate duplicates Z: 24 17.254 1.889 0.576 0.644 0.957 0.609 CB 1.104 24 residues pruned to eliminate duplicates Z: 21 23.533 2.060 0.795 0.677 0.950 0.650 CB 1.272 21 residues pruned to eliminate duplicates Z: 23 19.741 1.975 0.678 0.601 0.909 0.636 CB 1.269 23 residues pruned to eliminate duplicates Z: 22 19.923 1.973 0.639 0.632 0.905 0.667 CB 1.312 22 residues pruned to eliminate duplicates Z: 23 8.781 1.760 0.507 0.446 0.773 0.500 CB 0.965 23 residues pruned to eliminate duplicates Z: 23 21.002 1.969 0.613 0.669 0.955 0.773 CB 1.264 23 residues pruned to eliminate duplicates Z: 23 18.588 1.930 0.462 0.591 0.955 0.682 CA 1.348 23 residues pruned to eliminate duplicates Z: 21 22.504 2.029 0.611 0.681 1.000 0.600 CB 1.303 21 residues pruned to eliminate duplicates Z: 22 22.405 1.998 0.724 0.662 0.952 0.714 CB 1.282 22 residues pruned to eliminate duplicates Z: 23 19.324 1.898 0.630 0.610 0.955 0.636 CB 1.257 23 residues pruned to eliminate duplicates Z: 18 20.578 1.962 0.866 0.753 0.882 0.706 CB 1.233 18 residues pruned to eliminate duplicates Z: 36 20.607 1.836 0.828 0.552 0.829 0.543 CB 1.191 36 residues pruned to eliminate duplicates Z: 22 16.852 1.916 0.727 0.662 0.857 0.571 CB 1.115 22 residues pruned to eliminate duplicates Z: 24 19.128 1.876 0.669 0.596 0.957 0.652 CB 1.215 24 residues pruned to eliminate duplicates Z: 23 21.733 1.945 0.720 0.649 0.955 0.545 CB 1.263 23 residues pruned to eliminate duplicates Z: 22 21.177 2.022 0.716 0.641 0.905 0.619 CB 1.290 22 residues pruned to eliminate duplicates Z: 8 5.982 1.764 0.799 0.276 0.857 0.143 CB 1.071 8 residues pruned to eliminate duplicates Z: 33 24.947 1.948 0.863 0.590 0.875 0.625 CB 1.274 33 residues pruned to eliminate duplicates Z: 37 22.167 1.901 0.657 0.607 0.889 0.611 CB 1.193 37 residues pruned to eliminate duplicates Z: 6 4.106 1.913 0.316 0.263 1.000 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 19 14.144 1.990 0.547 0.320 0.944 0.556 CA 1.399 19 residues pruned to eliminate duplicates Z: 6 4.082 1.607 0.248 0.411 1.000 0.600 CB 1.000 6 residues pruned to eliminate duplicates Z: 19 21.631 2.142 0.575 0.538 0.944 0.556 CA 1.541 19 residues pruned to eliminate duplicates Z: 19 24.566 2.128 0.730 0.509 1.000 0.389 CA 1.559 19 residues pruned to eliminate duplicates Z: 22 19.754 1.981 0.589 0.460 0.952 0.429 CA 1.498 22 residues pruned to eliminate duplicates Z: 20 19.699 2.108 0.470 0.535 0.947 0.474 CA 1.487 20 residues pruned to eliminate duplicates Z: 21 20.916 2.042 0.754 0.510 0.900 0.450 CA 1.437 21 residues pruned to eliminate duplicates Z: 20 22.591 2.079 0.780 0.510 0.895 0.421 CA 1.550 20 residues pruned to eliminate duplicates Z: 65 47.615 2.222 0.935 0.521 0.859 0.562 CB 1.577 94 residues pruned to eliminate duplicates Z: 21 16.221 2.054 0.409 0.477 0.850 0.350 CA 1.509 21 residues pruned to eliminate duplicates Z: 19 20.701 2.126 0.645 0.507 0.944 0.389 CA 1.467 19 residues pruned to eliminate duplicates Z: 19 16.179 2.053 0.592 0.422 0.889 0.389 CA 1.423 19 residues pruned to eliminate duplicates Z: 21 18.878 2.010 0.743 0.509 0.900 0.350 CA 1.327 21 residues pruned to eliminate duplicates Z: 20 17.669 2.017 0.568 0.492 0.842 0.579 CA 1.534 20 residues pruned to eliminate duplicates Z: 20 16.104 2.117 0.488 0.427 0.895 0.474 CA 1.413 20 residues pruned to eliminate duplicates Z: 18 21.944 2.172 0.616 0.529 0.941 0.588 CA 1.565 19 residues pruned to eliminate duplicates Z: 6 3.802 1.544 0.482 0.342 0.800 0.200 C 1.103 6 residues pruned to eliminate duplicates Z: 47 48.693 2.296 0.986 0.559 0.891 0.674 CB 1.668 47 residues pruned to eliminate duplicates Z: 19 25.439 2.246 0.831 0.444 0.944 0.500 CB 1.635 19 residues pruned to eliminate duplicates Z: 18 22.452 2.311 0.817 0.403 0.882 0.471 CB 1.629 18 residues pruned to eliminate duplicates Z: 46 44.239 2.315 0.779 0.597 0.911 0.622 CB 1.602 46 residues pruned to eliminate duplicates Z: 47 50.081 2.287 0.875 0.598 0.935 0.696 CB 1.677 47 residues pruned to eliminate duplicates Z: 45 51.857 2.329 0.964 0.601 0.909 0.568 CB 1.708 45 residues pruned to eliminate duplicates Z: 66 52.819 2.244 0.930 0.540 0.908 0.585 CB 1.602 66 residues pruned to eliminate duplicates Z: 6 7.778 1.977 1.409 0.399 0.800 0.800 CB 1.016 Z: 6 4.886 1.482 0.821 0.469 0.800 0.200 CB 1.045 5 residues pruned to eliminate duplicates Z: 6 7.980 1.792 1.051 0.230 1.000 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 52 49.864 2.297 0.743 0.550 0.961 0.647 CA 1.729 52 residues pruned to eliminate duplicates Z: 53 51.392 2.255 0.771 0.562 0.962 0.615 CA 1.748 53 residues pruned to eliminate duplicates Z: 74 60.765 2.292 0.849 0.532 0.973 0.685 CA 1.672 74 residues pruned to eliminate duplicates Z: 52 58.055 2.283 0.930 0.582 0.961 0.686 CA 1.774 52 residues pruned to eliminate duplicates Z: 62 49.017 2.231 0.888 0.484 0.902 0.590 CB 1.680 62 residues pruned to eliminate duplicates Z: 86 56.652 2.255 0.824 0.497 0.894 0.565 CA 1.676 86 residues pruned to eliminate duplicates Z: 73 56.221 2.313 0.804 0.540 0.889 0.681 CA 1.718 73 residues pruned to eliminate duplicates Z: 52 52.818 2.291 0.880 0.549 0.922 0.667 CA 1.776 52 residues pruned to eliminate duplicates Z: 55 48.742 2.262 0.790 0.522 0.944 0.574 CA 1.697 55 residues pruned to eliminate duplicates Z: 43 53.288 2.294 0.934 0.573 0.976 0.714 CA 1.769 43 residues pruned to eliminate duplicates Z: 113 71.155 2.244 0.902 0.551 0.911 0.598 CB 1.646 113 residues pruned to eliminate duplicates Z: 85 57.866 2.248 0.821 0.520 0.905 0.667 CB 1.671 92 residues pruned to eliminate duplicates Z: 32 45.949 2.354 0.899 0.595 0.968 0.710 CA 1.741 32 residues pruned to eliminate duplicates Z: 30 41.608 2.407 0.704 0.629 0.966 0.690 CA 1.729 30 residues pruned to eliminate duplicates Z: 52 51.368 2.300 0.740 0.578 0.941 0.608 CA 1.772 52 residues pruned to eliminate duplicates Z: 67 61.366 2.296 0.870 0.547 0.985 0.667 CB 1.707 67 residues pruned to eliminate duplicates Z: 53 50.755 2.280 0.735 0.546 0.962 0.654 CA 1.768 53 residues pruned to eliminate duplicates Z: 74 65.317 2.310 0.920 0.559 0.932 0.589 CA 1.747 74 residues pruned to eliminate duplicates Z: 51 54.314 2.317 0.819 0.568 0.980 0.660 CA 1.741 51 residues pruned to eliminate duplicates Z: 69 56.028 2.281 0.828 0.524 0.912 0.662 CB 1.745 69 residues pruned to eliminate duplicates Z: 69 52.682 2.289 0.782 0.519 0.926 0.632 CA 1.659 69 residues pruned to eliminate duplicates Z: 73 55.116 2.265 0.795 0.502 0.931 0.611 CA 1.714 73 residues pruned to eliminate duplicates Z: 138 75.715 2.257 0.814 0.529 0.920 0.686 CB 1.670 138 residues pruned to eliminate duplicates Z: 51 51.438 2.314 0.778 0.551 0.940 0.620 CA 1.791 51 residues pruned to eliminate duplicates Z: 31 45.666 2.379 0.772 0.613 0.967 0.567 CB 1.839 31 residues pruned to eliminate duplicates Z: 51 52.109 2.310 0.765 0.564 0.960 0.620 CA 1.769 51 residues pruned to eliminate duplicates Z: 43 53.925 2.315 0.896 0.599 0.976 0.690 CA 1.768 43 residues pruned to eliminate duplicates Z: 112 68.494 2.226 0.796 0.523 0.955 0.622 CA 1.665 112 residues pruned to eliminate duplicates Z: 21 30.335 2.196 0.863 0.535 1.000 0.800 CA 1.603 21 residues pruned to eliminate duplicates Z: 23 26.037 2.118 0.816 0.483 0.909 0.591 CB 1.615 23 residues pruned to eliminate duplicates Z: 92 62.683 2.221 0.974 0.518 0.912 0.659 CB 1.614 92 residues pruned to eliminate duplicates Z: 21 30.907 2.165 1.003 0.567 0.900 0.800 CA 1.661 21 residues pruned to eliminate duplicates Z: 21 32.107 2.201 0.983 0.569 0.950 0.700 CA 1.619 21 residues pruned to eliminate duplicates Z: 21 29.557 2.191 0.969 0.516 0.900 0.650 CA 1.676 21 residues pruned to eliminate duplicates Z: 32 34.472 2.210 0.942 0.426 0.935 0.710 CB 1.665 32 residues pruned to eliminate duplicates Z: 27 33.812 2.179 0.948 0.429 1.000 0.654 CB 1.680 27 residues pruned to eliminate duplicates Z: 88 60.615 2.273 0.797 0.523 0.931 0.609 CB 1.671 88 residues pruned to eliminate duplicates Z: 68 54.674 2.257 0.881 0.523 0.925 0.627 CB 1.662 68 residues pruned to eliminate duplicates Z: 55 53.210 2.263 0.818 0.541 0.963 0.667 CA 1.755 55 residues pruned to eliminate duplicates Z: 26 33.634 2.176 0.898 0.474 1.000 0.640 CB 1.672 26 residues pruned to eliminate duplicates Z: 66 52.689 2.279 0.774 0.526 0.938 0.585 CA 1.679 66 residues pruned to eliminate duplicates Z: 23 27.615 2.157 0.781 0.434 0.955 0.682 CB 1.719 23 residues pruned to eliminate duplicates Z: 46 47.096 2.218 0.820 0.545 0.956 0.622 CB 1.742 46 residues pruned to eliminate duplicates Z: 21 28.811 2.172 0.908 0.511 0.900 0.600 CB 1.708 21 residues pruned to eliminate duplicates Z: 76 61.263 2.248 0.896 0.514 0.960 0.640 CA 1.705 76 residues pruned to eliminate duplicates Z: 78 56.025 2.230 0.829 0.515 0.922 0.610 CA 1.673 78 residues pruned to eliminate duplicates Z: 91 57.755 2.178 0.941 0.503 0.922 0.644 CB 1.557 91 residues pruned to eliminate duplicates Z: 36 36.252 2.205 0.866 0.517 0.943 0.686 CB 1.554 36 residues pruned to eliminate duplicates Z: 96 57.736 2.203 0.809 0.531 0.905 0.632 CB 1.592 96 residues pruned to eliminate duplicates Z: 90 72.685 2.305 1.019 0.514 0.933 0.618 CA 1.750 90 residues pruned to eliminate duplicates Z: 39 40.846 2.308 1.045 0.439 0.921 0.579 CA 1.623 39 residues pruned to eliminate duplicates Z: 75 69.858 2.308 0.972 0.552 0.973 0.689 CA 1.743 75 residues pruned to eliminate duplicates Z: 27 31.601 2.197 1.062 0.488 0.923 0.692 CA 1.500 27 residues pruned to eliminate duplicates Z: 87 66.822 2.267 0.911 0.515 0.942 0.616 CB 1.739 87 residues pruned to eliminate duplicates Z: 57 57.658 2.302 1.084 0.487 0.964 0.696 CA 1.688 57 residues pruned to eliminate duplicates Z: 40 37.905 2.182 0.979 0.438 0.923 0.667 CA 1.623 40 residues pruned to eliminate duplicates Z: 88 60.903 2.237 0.808 0.552 0.920 0.690 CB 1.669 88 residues pruned to eliminate duplicates Z: 24 32.917 2.305 0.983 0.446 0.957 0.696 CA 1.659 24 residues pruned to eliminate duplicates Z: 26 27.826 2.172 0.998 0.421 0.880 0.520 CA 1.583 26 residues pruned to eliminate duplicates Z: 36 39.916 2.316 1.070 0.404 0.886 0.571 CB 1.758 36 residues pruned to eliminate duplicates Z: 87 71.637 2.325 0.926 0.519 0.965 0.628 CA 1.754 87 residues pruned to eliminate duplicates Z: 105 76.381 2.307 0.995 0.507 0.933 0.596 CB 1.732 105 residues pruned to eliminate duplicates Z: 73 48.249 2.206 0.872 0.505 0.875 0.569 CB 1.566 73 residues pruned to eliminate duplicates Z: 70 52.159 2.231 0.928 0.509 0.899 0.609 CB 1.609 70 residues pruned to eliminate duplicates Z: 45 48.600 2.219 1.101 0.520 0.932 0.682 CB 1.653 45 residues pruned to eliminate duplicates Z: 69 54.098 2.238 0.973 0.540 0.882 0.603 CB 1.620 69 residues pruned to eliminate duplicates Z: 35 37.344 2.186 1.058 0.486 0.882 0.676 CA 1.637 35 residues pruned to eliminate duplicates Z: 115 76.617 2.261 0.955 0.533 0.921 0.623 CB 1.706 115 residues pruned to eliminate duplicates Z: 29 38.374 2.297 1.192 0.529 0.893 0.679 CA 1.568 29 residues pruned to eliminate duplicates Z: 143 79.883 2.249 0.908 0.530 0.915 0.613 CB 1.657 143 residues pruned to eliminate duplicates Z: 52 47.975 2.256 1.022 0.488 0.902 0.627 CB 1.653 52 residues pruned to eliminate duplicates Z: 48 46.917 2.301 0.920 0.496 0.894 0.574 CB 1.741 48 residues pruned to eliminate duplicates Z: 73 52.429 2.196 0.954 0.539 0.903 0.681 CB 1.534 73 residues pruned to eliminate duplicates Z: 31 31.822 2.200 0.950 0.494 0.900 0.633 CA 1.513 31 residues pruned to eliminate duplicates Z: 52 45.210 2.270 0.948 0.480 0.882 0.608 CA 1.655 52 residues pruned to eliminate duplicates Z: 57 52.988 2.273 0.994 0.485 0.911 0.643 CA 1.740 57 residues pruned to eliminate duplicates Z: 11 14.230 2.286 0.881 0.166 0.900 0.600 CB 1.745 11 residues pruned to eliminate duplicates Z: 17 16.240 2.093 1.077 0.246 0.812 0.438 CB 1.541 17 residues pruned to eliminate duplicates Z: 11 11.967 2.069 0.715 0.245 0.900 0.500 CA 1.590 11 residues pruned to eliminate duplicates Z: 59 53.784 2.252 0.984 0.485 0.931 0.638 CB 1.723 59 residues pruned to eliminate duplicates Z: 46 32.494 2.121 0.820 0.488 0.844 0.533 CB 1.505 46 residues pruned to eliminate duplicates Z: 38 34.896 2.161 0.967 0.443 0.865 0.568 CB 1.656 38 residues pruned to eliminate duplicates Z: 70 58.420 2.251 0.959 0.513 0.913 0.652 CB 1.724 70 residues pruned to eliminate duplicates Z: 36 25.992 2.180 0.688 0.438 0.829 0.457 CB 1.537 36 residues pruned to eliminate duplicates Z: 57 46.749 2.194 0.928 0.539 0.893 0.571 CB 1.592 57 residues pruned to eliminate duplicates Z: 23 28.768 2.210 1.012 0.437 0.909 0.682 CB 1.620 23 residues pruned to eliminate duplicates Z: 37 33.155 2.085 0.901 0.606 0.917 0.583 CB 1.375 37 residues pruned to eliminate duplicates Z: 118 75.045 2.279 0.898 0.519 0.923 0.598 CB 1.705 118 residues pruned to eliminate duplicates Z: 23 22.528 2.146 0.902 0.367 0.909 0.364 CB 1.493 23 residues pruned to eliminate duplicates Z: 45 33.483 2.181 0.852 0.529 0.818 0.659 CB 1.484 45 residues pruned to eliminate duplicates Z: 91 58.404 2.190 0.907 0.524 0.911 0.644 CB 1.579 91 residues pruned to eliminate duplicates Z: 31 30.814 2.134 0.955 0.601 0.800 0.700 CB 1.532 33 residues pruned to eliminate duplicates Z: 7 4.188 1.364 0.672 0.356 0.833 0.333 CA 1.050 7 residues pruned to eliminate duplicates Z: 24 20.889 1.963 0.687 0.621 0.870 0.696 CB 1.350 24 residues pruned to eliminate duplicates Z: 24 19.773 2.053 0.608 0.612 0.826 0.652 CB 1.360 24 residues pruned to eliminate duplicates Z: 56 38.312 2.148 0.886 0.531 0.818 0.582 CB 1.511 56 residues pruned to eliminate duplicates Z: 21 19.711 2.091 0.520 0.679 0.800 0.750 CB 1.470 21 residues pruned to eliminate duplicates Z: 33 31.330 2.042 0.773 0.682 0.906 0.625 CB 1.429 33 residues pruned to eliminate duplicates Z: 29 17.109 1.936 0.556 0.524 0.786 0.607 CB 1.335 29 residues pruned to eliminate duplicates Z: 18 17.472 2.073 0.671 0.634 0.765 0.412 CB 1.411 18 residues pruned to eliminate duplicates Z: 21 28.900 2.047 0.808 0.680 1.000 0.700 CB 1.480 21 residues pruned to eliminate duplicates Z: 22 21.167 2.097 0.608 0.641 0.857 0.524 CB 1.400 22 residues pruned to eliminate duplicates Z: 25 24.577 2.019 0.743 0.599 0.917 0.542 CB 1.415 25 residues pruned to eliminate duplicates Z: 43 33.470 2.127 0.859 0.563 0.857 0.524 CB 1.433 43 residues pruned to eliminate duplicates Z: 22 20.203 2.094 0.675 0.611 0.857 0.524 CB 1.320 22 residues pruned to eliminate duplicates Z: 40 28.737 2.051 0.814 0.541 0.795 0.564 CB 1.495 40 residues pruned to eliminate duplicates Z: 22 23.265 2.117 0.649 0.636 0.905 0.619 CB 1.415 22 residues pruned to eliminate duplicates Z: 92 59.623 2.201 0.925 0.503 0.912 0.648 CB 1.613 92 residues pruned to eliminate duplicates Z: 39 30.447 2.035 0.892 0.548 0.816 0.526 CB 1.501 39 residues pruned to eliminate duplicates Z: 19 25.694 2.132 0.738 0.740 0.889 0.611 CB 1.483 19 residues pruned to eliminate duplicates Z: 33 24.716 2.032 0.707 0.578 0.812 0.531 CB 1.438 33 residues pruned to eliminate duplicates Z: 21 22.926 2.073 0.826 0.670 0.800 0.500 CB 1.447 19 residues pruned to eliminate duplicates 271 residues left after pruning, divided into chains as follows: A: 5 B: 31 C: 235 CC for partial structure against native data = 37.48 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.545, Connect. = 0.692 for dens.mod. cycle 1 = 0.301, Contrast = 0.643, Connect. = 0.731 for dens.mod. cycle 2 = 0.301, Contrast = 0.773, Connect. = 0.767 for dens.mod. cycle 3 = 0.301, Contrast = 0.793, Connect. = 0.770 for dens.mod. cycle 4 = 0.301, Contrast = 0.813, Connect. = 0.773 for dens.mod. cycle 5 = 0.301, Contrast = 0.821, Connect. = 0.775 for dens.mod. cycle 6 = 0.301, Contrast = 0.830, Connect. = 0.777 for dens.mod. cycle 7 = 0.301, Contrast = 0.833, Connect. = 0.778 for dens.mod. cycle 8 = 0.301, Contrast = 0.836, Connect. = 0.778 for dens.mod. cycle 9 = 0.301, Contrast = 0.837, Connect. = 0.779 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.39 - 3.46 - 3.02 - 2.74 - 2.53 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.711 0.782 0.775 0.746 0.761 0.735 0.711 0.697 0.677 0.651 0.838 0.890 0.895 0.877 0.892 0.864 0.840 0.816 0.788 0.752 N 3262 3277 3212 3256 3432 3250 3264 3315 3092 3140 Estimated mean FOM = 0.725 Pseudo-free CC = 74.20 % TimeTaking 160.57