++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:49:14 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: ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.ins Phases from ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phi Native data from ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.hkl Listing output to ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.lst Phases output to ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phs Poly-Ala trace output to ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 Allowed origin shift code: 1 40620 Reflections read from file ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.phi 40620 Reflections read from file ./2pr7-1.4-parrot-noncs/2pr7-1.4-parrot-noncs.hkl 40620 Unique data, highest resolution = 1.440 Angstroms Anisotropic scaling: intensities multiplied by -0.000370h^2 +0.000225k^2 +0.000106l^2 +0.000080kl +0.000198hl +0.000591hk 1490 Reflections with d > 1.640 and 0 in range 1.640 > d > 1.440 added Density sharpening factor set to 1.59 Fourier grid = 64 x 128 x 115 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.658 = 0.281, Contrast = 0.054, Connect. = 0.538 for dens.mod. cycle 1 = 0.289, Contrast = 0.177, Connect. = 0.580 for dens.mod. cycle 2 = 0.297, Contrast = 0.375, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.490, Connect. = 0.757 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.585, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1676 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 349 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 37.157 2.340 0.672 0.884 1.000 0.833 CB 1.618 B: 17 33.627 2.415 0.539 0.941 0.938 0.938 CB 1.675 C: 19 35.096 2.282 0.655 0.900 1.000 0.889 CB 1.565 17 residues pruned to eliminate duplicates D: 8 17.977 2.213 1.093 0.552 1.000 0.571 CB 1.395 E: 13 35.424 2.253 0.929 0.924 1.000 1.000 CB 1.652 F: 41 34.045 2.084 0.899 0.652 0.925 0.700 CB 1.276 G: 19 32.139 2.281 0.537 0.896 1.000 0.889 CB 1.548 19 residues pruned to eliminate duplicates H: 19 43.595 2.287 0.877 0.953 1.000 0.889 CB 1.647 19 residues pruned to eliminate duplicates I: 13 37.266 2.271 1.168 0.901 1.000 0.833 CB 1.560 13 residues pruned to eliminate duplicates J: 36 38.631 2.135 0.887 0.653 0.914 0.800 CB 1.537 K: 32 25.615 1.930 0.957 0.551 0.935 0.710 CB 1.239 32 residues pruned to eliminate duplicates L: 34 35.011 2.143 0.663 0.613 0.939 0.667 CB 1.635 34 residues pruned to eliminate duplicates M: 20 37.559 2.307 0.827 0.890 0.947 0.789 CB 1.553 19 residues pruned to eliminate duplicates N: 19 36.916 2.295 0.671 0.945 1.000 0.944 CB 1.570 19 residues pruned to eliminate duplicates O: 18 39.898 2.423 0.648 0.932 1.000 0.824 CB 1.693 20 residues pruned to eliminate duplicates P: 13 17.612 2.005 0.623 0.758 0.917 0.833 CB 1.355 11 residues pruned to eliminate duplicates Q: 47 33.345 2.189 0.694 0.593 0.870 0.630 CB 1.396 34 residues pruned to eliminate duplicates R: 19 40.134 2.306 0.811 0.902 1.000 0.778 CB 1.616 19 residues pruned to eliminate duplicates S: 19 34.467 2.323 0.848 0.882 0.889 0.833 CB 1.541 19 residues pruned to eliminate duplicates T: 14 32.735 2.136 1.068 0.868 1.000 0.692 CB 1.503 14 residues pruned to eliminate duplicates U: 7 6.957 1.751 1.063 0.530 0.667 0.667 CA 1.145 V: 20 27.883 2.071 1.020 0.714 1.000 0.737 CB 1.260 W: 13 36.326 2.261 1.065 0.903 1.000 1.000 CB 1.601 13 residues pruned to eliminate duplicates X: 7 21.598 2.289 1.228 0.645 1.000 1.000 CB 1.509 7 residues pruned to eliminate duplicates Y: 13 34.806 2.243 1.097 0.879 1.000 0.500 CB 1.549 13 residues pruned to eliminate duplicates Z: 19 37.605 2.313 0.680 0.906 1.000 0.889 CB 1.622 19 residues pruned to eliminate duplicates Z: 14 20.807 1.913 0.675 0.797 0.923 0.846 CB 1.505 14 residues pruned to eliminate duplicates Z: 14 20.803 1.857 0.561 0.907 1.000 0.846 CB 1.414 15 residues pruned to eliminate duplicates Z: 18 29.018 2.259 0.510 0.917 0.941 0.882 CB 1.546 18 residues pruned to eliminate duplicates Z: 14 31.263 2.087 1.040 0.853 1.000 0.846 CB 1.505 15 residues pruned to eliminate duplicates Z: 25 25.118 2.021 0.804 0.572 0.958 0.708 CB 1.369 25 residues pruned to eliminate duplicates Z: 18 42.795 2.395 0.951 0.935 0.941 0.882 CB 1.644 18 residues pruned to eliminate duplicates Z: 11 26.592 2.175 1.302 0.480 1.000 0.800 CB 1.714 Z: 19 38.999 2.285 0.903 0.899 0.944 0.889 CB 1.600 17 residues pruned to eliminate duplicates Z: 20 25.386 2.210 0.229 0.935 0.947 0.947 CA 1.577 20 residues pruned to eliminate duplicates Z: 13 15.980 1.945 0.396 0.884 1.000 0.917 CB 1.227 13 residues pruned to eliminate duplicates Z: 19 40.361 2.360 0.671 0.942 1.000 0.833 CB 1.672 19 residues pruned to eliminate duplicates Z: 19 43.261 2.325 0.916 0.905 1.000 0.944 CB 1.629 19 residues pruned to eliminate duplicates Z: 14 29.235 2.077 0.905 0.916 1.000 0.923 CB 1.448 14 residues pruned to eliminate duplicates Z: 12 21.757 2.197 0.417 0.919 0.909 0.909 CB 1.633 13 residues pruned to eliminate duplicates Z: 18 13.704 1.916 0.713 0.404 0.765 0.529 CB 1.464 Z: 7 14.473 2.122 1.191 0.468 1.000 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 13 38.693 2.266 1.185 0.879 1.000 0.917 CB 1.636 13 residues pruned to eliminate duplicates Z: 19 44.833 2.289 1.002 0.945 1.000 0.889 CB 1.596 19 residues pruned to eliminate duplicates Z: 12 33.219 2.219 0.879 0.919 1.000 0.818 CB 1.693 12 residues pruned to eliminate duplicates Z: 20 38.655 2.249 0.999 0.899 0.947 0.684 CB 1.488 20 residues pruned to eliminate duplicates Z: 61 44.450 2.106 0.830 0.633 0.967 0.733 CB 1.360 63 residues pruned to eliminate duplicates Z: 18 39.393 2.344 0.914 0.902 0.941 0.529 CB 1.614 18 residues pruned to eliminate duplicates Z: 12 18.765 1.987 0.723 0.872 1.000 0.727 CB 1.205 12 residues pruned to eliminate duplicates Z: 13 21.872 2.104 0.944 0.870 0.917 0.833 CB 1.228 13 residues pruned to eliminate duplicates Z: 14 15.417 1.801 0.338 0.854 1.000 0.769 CB 1.310 14 residues pruned to eliminate duplicates Z: 18 45.845 2.380 0.967 0.919 1.000 0.824 CB 1.674 20 residues pruned to eliminate duplicates Z: 18 17.482 1.901 0.945 0.420 0.882 0.529 CB 1.412 12 residues pruned to eliminate duplicates Z: 9 16.112 2.122 0.824 0.582 1.000 0.625 CB 1.361 Z: 19 45.185 2.311 1.011 0.910 1.000 0.889 CB 1.626 19 residues pruned to eliminate duplicates Z: 20 43.278 2.267 1.030 0.855 1.000 0.789 CB 1.592 20 residues pruned to eliminate duplicates Z: 17 25.311 2.377 0.147 0.941 0.938 0.938 CB 1.718 17 residues pruned to eliminate duplicates Z: 20 34.963 2.229 0.596 0.905 1.000 0.842 CB 1.605 20 residues pruned to eliminate duplicates Z: 18 14.664 1.883 0.815 0.387 0.824 0.529 CB 1.424 18 residues pruned to eliminate duplicates Z: 14 17.362 1.904 0.996 0.531 0.846 0.615 CB 1.453 15 residues pruned to eliminate duplicates Z: 11 23.970 2.061 0.574 0.913 1.000 0.800 CA 1.654 11 residues pruned to eliminate duplicates Z: 14 14.295 1.894 0.368 0.880 1.000 0.692 CB 1.109 14 residues pruned to eliminate duplicates Z: 20 29.277 2.218 0.599 0.861 0.947 0.842 CB 1.468 20 residues pruned to eliminate duplicates Z: 39 39.188 2.225 1.015 0.638 0.895 0.553 CB 1.393 41 residues pruned to eliminate duplicates Z: 14 36.049 2.094 1.043 0.905 1.000 0.923 CA 1.664 13 residues pruned to eliminate duplicates Z: 20 22.918 2.063 0.751 0.577 0.947 0.737 CB 1.427 12 residues pruned to eliminate duplicates Z: 26 21.502 1.982 0.683 0.597 0.880 0.600 CB 1.336 15 residues pruned to eliminate duplicates Z: 16 20.052 2.023 0.789 0.482 0.933 0.600 CB 1.561 17 residues pruned to eliminate duplicates Z: 20 43.375 2.246 0.948 0.905 1.000 0.895 CB 1.619 20 residues pruned to eliminate duplicates Z: 10 18.274 2.080 0.822 0.909 0.889 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 8 7.882 1.786 0.801 0.586 0.857 0.857 CB 0.995 8 residues pruned to eliminate duplicates Z: 13 15.971 1.951 0.385 0.881 1.000 0.917 CB 1.235 13 residues pruned to eliminate duplicates Z: 12 24.076 2.098 0.692 0.891 0.909 0.909 CB 1.617 12 residues pruned to eliminate duplicates Z: 43 45.325 2.274 1.167 0.588 0.881 0.548 CB 1.482 25 residues pruned to eliminate duplicates Z: 13 19.452 1.913 0.574 0.875 0.917 0.750 CA 1.480 13 residues pruned to eliminate duplicates Z: 12 21.438 2.054 0.981 0.461 1.000 0.727 CB 1.654 12 residues pruned to eliminate duplicates Z: 19 31.959 2.317 0.473 0.932 1.000 0.889 CB 1.541 19 residues pruned to eliminate duplicates Z: 19 43.207 2.305 0.925 0.918 1.000 0.889 CB 1.619 19 residues pruned to eliminate duplicates Z: 13 15.548 1.909 0.523 0.802 0.833 0.750 CA 1.423 13 residues pruned to eliminate duplicates Z: 18 36.050 2.377 0.587 0.940 1.000 1.000 CB 1.610 18 residues pruned to eliminate duplicates Z: 40 42.616 2.270 1.233 0.612 0.795 0.692 CB 1.523 43 residues pruned to eliminate duplicates Z: 12 15.951 1.996 0.504 0.906 0.909 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 13 18.458 1.987 0.565 0.858 1.000 0.917 CB 1.262 13 residues pruned to eliminate duplicates Z: 12 21.251 2.064 0.427 0.852 1.000 0.636 CA 1.609 12 residues pruned to eliminate duplicates Z: 14 13.901 1.876 0.367 0.856 0.923 0.923 CB 1.201 14 residues pruned to eliminate duplicates Z: 59 37.345 2.092 0.945 0.554 0.879 0.466 CB 1.300 39 residues pruned to eliminate duplicates Z: 18 45.087 2.405 0.938 0.946 0.941 0.882 CB 1.723 18 residues pruned to eliminate duplicates Z: 12 18.108 2.003 0.756 0.919 0.909 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 14 23.606 2.027 0.603 0.911 1.000 0.923 CB 1.428 14 residues pruned to eliminate duplicates Z: 12 16.016 1.881 0.756 0.574 0.909 0.636 CB 1.498 12 residues pruned to eliminate duplicates Z: 7 4.713 1.593 0.687 0.479 0.667 0.500 CB 1.097 7 residues pruned to eliminate duplicates Z: 8 8.997 2.076 0.512 0.401 1.000 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 27 28.888 2.008 1.011 0.548 0.962 0.654 CB 1.393 27 residues pruned to eliminate duplicates Z: 32 41.635 2.231 1.206 0.700 0.935 0.645 CB 1.354 32 residues pruned to eliminate duplicates Z: 29 36.165 2.175 1.121 0.578 0.964 0.786 CB 1.425 29 residues pruned to eliminate duplicates Z: 33 40.987 2.216 1.078 0.684 0.969 0.750 CB 1.371 33 residues pruned to eliminate duplicates Z: 65 49.320 2.108 1.022 0.630 0.906 0.578 CB 1.413 72 residues pruned to eliminate duplicates Z: 26 21.986 1.965 0.823 0.472 0.880 0.680 CB 1.436 42 residues pruned to eliminate duplicates Z: 52 38.403 2.105 0.897 0.665 0.922 0.608 CB 1.254 52 residues pruned to eliminate duplicates Z: 20 32.137 2.221 0.804 0.863 0.947 0.632 CB 1.425 20 residues pruned to eliminate duplicates Z: 12 14.836 2.026 0.401 0.873 1.000 0.909 CB 1.148 13 residues pruned to eliminate duplicates Z: 13 37.065 2.240 1.127 0.887 1.000 0.917 CB 1.619 13 residues pruned to eliminate duplicates Z: 35 27.104 2.115 0.924 0.513 0.824 0.676 CB 1.369 35 residues pruned to eliminate duplicates Z: 28 42.781 2.242 1.096 0.700 0.889 0.593 CB 1.643 28 residues pruned to eliminate duplicates Z: 13 22.684 2.050 0.670 0.853 0.917 0.833 CB 1.543 13 residues pruned to eliminate duplicates Z: 13 31.535 2.182 1.093 0.921 1.000 1.000 CB 1.402 13 residues pruned to eliminate duplicates Z: 14 31.437 2.069 1.101 0.876 1.000 1.000 CB 1.457 14 residues pruned to eliminate duplicates Z: 14 40.018 2.150 1.192 0.906 1.000 0.769 CB 1.675 14 residues pruned to eliminate duplicates Z: 13 14.543 1.972 0.215 0.867 1.000 0.833 CB 1.282 13 residues pruned to eliminate duplicates Z: 12 16.866 1.999 0.398 0.928 1.000 0.909 CB 1.275 12 residues pruned to eliminate duplicates Z: 15 26.356 1.950 0.795 0.795 1.000 0.714 CB 1.554 15 residues pruned to eliminate duplicates Z: 14 16.452 1.863 0.458 0.851 0.846 0.615 CB 1.469 14 residues pruned to eliminate duplicates Z: 6 19.305 2.322 1.029 0.813 1.000 1.000 CB 1.395 6 residues pruned to eliminate duplicates Z: 18 36.888 2.309 0.613 0.924 1.000 1.000 CB 1.687 18 residues pruned to eliminate duplicates Z: 51 40.279 2.172 0.869 0.587 0.940 0.780 CB 1.374 51 residues pruned to eliminate duplicates Z: 15 32.557 1.982 1.120 0.880 1.000 0.857 CB 1.500 15 residues pruned to eliminate duplicates Z: 20 47.837 2.212 1.063 0.947 1.000 0.895 CB 1.662 20 residues pruned to eliminate duplicates Z: 11 13.168 1.973 0.122 0.911 1.000 0.900 CB 1.333 11 residues pruned to eliminate duplicates Z: 19 40.987 2.320 0.829 0.940 1.000 0.833 CB 1.582 19 residues pruned to eliminate duplicates Z: 25 30.076 2.073 0.812 0.647 0.958 0.792 CB 1.487 25 residues pruned to eliminate duplicates Z: 12 32.206 2.119 1.004 0.930 1.000 0.909 CA 1.599 12 residues pruned to eliminate duplicates Z: 10 23.599 2.093 1.009 0.937 1.000 1.000 CB 1.301 10 residues pruned to eliminate duplicates Z: 12 14.617 1.995 0.422 0.864 1.000 0.636 CB 1.139 12 residues pruned to eliminate duplicates Z: 33 19.139 1.910 0.711 0.514 0.844 0.688 CB 1.210 34 residues pruned to eliminate duplicates Z: 6 14.138 2.398 0.578 0.620 1.000 0.800 CB 1.491 6 residues pruned to eliminate duplicates Z: 12 15.024 1.987 0.421 0.857 0.909 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 14 30.442 2.071 0.928 0.867 1.000 0.846 CB 1.547 14 residues pruned to eliminate duplicates Z: 16 50.464 2.490 1.116 0.953 1.000 0.933 CB 1.702 16 residues pruned to eliminate duplicates Z: 19 43.413 2.276 1.254 0.919 0.889 0.722 CB 1.582 19 residues pruned to eliminate duplicates Z: 7 13.040 2.031 0.751 0.662 1.000 0.833 CB 1.289 7 residues pruned to eliminate duplicates Z: 12 20.269 1.999 0.864 0.916 0.909 0.818 CB 1.274 12 residues pruned to eliminate duplicates Z: 19 42.349 2.286 0.862 0.955 1.000 0.889 CB 1.613 19 residues pruned to eliminate duplicates Z: 15 15.091 1.778 0.715 0.605 0.929 0.643 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 29.178 2.160 0.985 0.869 1.000 0.833 CB 1.435 13 residues pruned to eliminate duplicates Z: 14 39.385 2.130 1.255 0.909 1.000 0.923 CB 1.614 14 residues pruned to eliminate duplicates Z: 13 34.467 2.253 1.088 0.903 1.000 0.750 CB 1.508 13 residues pruned to eliminate duplicates Z: 20 38.833 2.253 0.774 0.919 1.000 0.895 CB 1.570 20 residues pruned to eliminate duplicates Z: 19 48.689 2.363 1.176 0.927 0.944 0.833 CB 1.656 19 residues pruned to eliminate duplicates Z: 21 32.139 2.171 1.055 0.578 0.950 0.750 CB 1.572 21 residues pruned to eliminate duplicates Z: 61 42.541 2.086 0.814 0.613 0.983 0.750 CB 1.326 61 residues pruned to eliminate duplicates Z: 7 15.016 2.193 0.960 0.511 1.000 0.667 CB 1.411 7 residues pruned to eliminate duplicates Z: 7 4.157 1.903 0.560 0.355 0.833 0.833 CB 0.802 Z: 36 43.579 2.157 1.214 0.656 0.857 0.657 CB 1.557 36 residues pruned to eliminate duplicates Z: 12 19.724 2.078 0.253 0.919 1.000 1.000 CB 1.609 12 residues pruned to eliminate duplicates Z: 13 14.384 1.895 0.314 0.803 1.000 0.583 CB 1.280 15 residues pruned to eliminate duplicates Z: 11 8.373 1.641 0.213 0.881 1.000 0.800 CB 0.963 11 residues pruned to eliminate duplicates Z: 33 48.117 2.266 1.277 0.737 0.875 0.750 CB 1.523 33 residues pruned to eliminate duplicates Z: 20 39.051 2.213 0.827 0.941 1.000 0.947 CB 1.538 20 residues pruned to eliminate duplicates Z: 14 17.828 1.891 0.530 0.893 1.000 0.769 CB 1.227 14 residues pruned to eliminate duplicates Z: 12 16.870 2.094 0.376 0.914 1.000 0.818 CB 1.249 12 residues pruned to eliminate duplicates Z: 7 5.232 1.759 0.829 0.440 0.833 0.500 CB 0.847 7 residues pruned to eliminate duplicates Z: 13 28.812 2.180 0.918 0.883 1.000 0.917 CB 1.439 13 residues pruned to eliminate duplicates Z: 13 17.299 1.985 0.557 0.882 0.917 0.833 CB 1.276 13 residues pruned to eliminate duplicates Z: 38 31.897 2.022 0.897 0.628 0.973 0.676 CB 1.246 38 residues pruned to eliminate duplicates Z: 25 24.299 1.956 0.861 0.626 0.917 0.583 CB 1.320 25 residues pruned to eliminate duplicates Z: 10 3.486 1.729 0.076 0.411 0.889 0.444 CB 0.771 10 residues pruned to eliminate duplicates Z: 12 20.344 1.977 0.937 0.513 1.000 0.727 CB 1.581 Z: 12 20.452 1.986 0.671 0.817 1.000 0.727 CB 1.411 12 residues pruned to eliminate duplicates Z: 14 25.582 2.022 1.001 0.871 1.000 0.923 CB 1.279 14 residues pruned to eliminate duplicates Z: 19 49.917 2.344 1.158 0.934 0.944 0.889 CB 1.717 19 residues pruned to eliminate duplicates Z: 13 13.021 1.960 0.106 0.864 1.000 1.000 CB 1.271 13 residues pruned to eliminate duplicates Z: 14 30.633 2.315 0.752 0.715 1.000 0.923 CB 1.725 14 residues pruned to eliminate duplicates Z: 48 32.845 2.256 0.687 0.599 0.872 0.638 CB 1.313 48 residues pruned to eliminate duplicates Z: 7 9.162 1.908 0.467 0.598 1.000 0.500 CB 1.218 7 residues pruned to eliminate duplicates Z: 12 17.787 1.967 0.586 0.871 0.909 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 8 15.308 1.965 1.304 0.649 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 13 23.966 2.016 0.827 0.864 1.000 0.833 CB 1.377 13 residues pruned to eliminate duplicates Z: 15 16.562 1.790 0.874 0.521 0.929 0.643 C 1.392 9 residues pruned to eliminate duplicates Z: 11 10.597 1.996 0.265 0.861 0.900 0.800 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 18.760 2.095 0.843 0.730 1.000 0.833 CB 1.613 7 residues pruned to eliminate duplicates Z: 36 36.608 2.220 0.986 0.651 0.886 0.571 CB 1.377 36 residues pruned to eliminate duplicates Z: 48 44.988 2.107 1.036 0.621 0.957 0.638 CB 1.424 49 residues pruned to eliminate duplicates Z: 13 15.195 1.927 0.302 0.842 0.917 0.917 CB 1.421 13 residues pruned to eliminate duplicates Z: 11 16.974 1.995 0.284 0.905 1.000 1.000 CA 1.492 11 residues pruned to eliminate duplicates Z: 40 46.443 2.247 1.083 0.691 0.923 0.615 CB 1.445 42 residues pruned to eliminate duplicates Z: 13 28.501 2.024 0.870 0.918 1.000 0.750 CB 1.533 13 residues pruned to eliminate duplicates Z: 14 16.740 1.988 0.707 0.448 0.923 0.769 CB 1.563 14 residues pruned to eliminate duplicates Z: 42 27.013 1.924 0.736 0.515 0.878 0.683 CB 1.417 42 residues pruned to eliminate duplicates 7 1.306 1.676 0.340 0.265 0.667 0.500 CB 0.465 ? Z: 13 16.933 1.944 0.431 0.931 1.000 0.917 CB 1.228 13 residues pruned to eliminate duplicates Z: 13 15.055 1.853 0.474 0.726 0.917 0.583 CB 1.415 13 residues pruned to eliminate duplicates Z: 6 5.659 1.514 0.723 0.799 1.000 0.800 CB 0.747 6 residues pruned to eliminate duplicates Z: 13 17.888 1.948 0.422 0.839 1.000 0.750 CB 1.393 13 residues pruned to eliminate duplicates Z: 16 11.553 1.762 0.311 0.591 0.800 0.667 CA 1.479 16 residues pruned to eliminate duplicates Z: 12 8.691 1.930 0.196 0.777 0.909 0.636 CB 0.978 12 residues pruned to eliminate duplicates Z: 35 40.413 2.182 0.733 0.675 1.000 0.765 CB 1.559 35 residues pruned to eliminate duplicates Z: 11 13.743 1.819 0.536 0.787 0.900 0.500 CB 1.343 11 residues pruned to eliminate duplicates Z: 20 34.221 2.250 0.785 0.742 0.947 0.842 CB 1.662 20 residues pruned to eliminate duplicates Z: 18 15.189 1.967 0.868 0.446 0.882 0.588 CB 1.201 18 residues pruned to eliminate duplicates Z: 19 18.952 2.057 0.763 0.668 0.833 0.833 CB 1.265 19 residues pruned to eliminate duplicates Z: 12 13.857 2.052 0.667 0.478 0.909 0.636 CB 1.374 12 residues pruned to eliminate duplicates Z: 11 8.027 1.944 0.517 0.349 0.700 0.500 CA 1.448 11 residues pruned to eliminate duplicates Z: 19 21.021 2.026 0.761 0.652 0.889 0.833 CB 1.356 19 residues pruned to eliminate duplicates Z: 14 32.700 2.374 0.821 0.886 0.923 0.846 CA 1.640 14 residues pruned to eliminate duplicates Z: 13 36.106 2.249 1.161 0.897 1.000 0.917 CB 1.536 13 residues pruned to eliminate duplicates Z: 6 9.654 1.613 0.891 0.824 1.000 1.000 CA 1.069 6 residues pruned to eliminate duplicates Z: 24 21.610 2.005 1.017 0.440 0.826 0.652 CB 1.434 24 residues pruned to eliminate duplicates Z: 11 13.286 1.860 0.370 0.851 1.000 0.900 CB 1.220 11 residues pruned to eliminate duplicates Z: 24 29.527 2.000 0.984 0.660 1.000 0.826 CB 1.338 24 residues pruned to eliminate duplicates Z: 20 35.226 2.163 1.003 0.628 1.000 0.684 CB 1.653 20 residues pruned to eliminate duplicates Z: 12 13.414 1.825 0.536 0.759 0.909 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 18 32.621 2.371 0.346 0.941 1.000 0.882 CB 1.720 18 residues pruned to eliminate duplicates Z: 48 42.137 2.166 0.933 0.590 0.936 0.681 CB 1.439 48 residues pruned to eliminate duplicates Z: 11 10.890 1.956 0.404 0.829 0.900 0.800 CB 1.049 11 residues pruned to eliminate duplicates Z: 44 47.988 2.164 0.980 0.665 0.977 0.721 CB 1.500 44 residues pruned to eliminate duplicates Z: 31 24.842 2.010 0.706 0.505 0.933 0.700 CB 1.410 31 residues pruned to eliminate duplicates Z: 36 31.309 2.066 0.707 0.633 0.943 0.657 CB 1.405 36 residues pruned to eliminate duplicates Z: 18 54.390 2.329 1.345 0.949 1.000 0.765 CB 1.667 18 residues pruned to eliminate duplicates 6 1.181 1.484 0.109 0.100 0.800 0.200 CB 0.669 ? Z: 48 40.082 2.119 0.918 0.641 0.957 0.702 CB 1.316 47 residues pruned to eliminate duplicates Z: 17 46.662 2.364 1.194 0.940 0.938 0.500 CB 1.666 17 residues pruned to eliminate duplicates Z: 37 39.423 2.177 0.938 0.659 0.944 0.639 CB 1.423 37 residues pruned to eliminate duplicates Z: 13 17.896 1.944 0.653 0.782 1.000 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 11 26.389 2.078 1.357 0.576 1.000 0.900 CB 1.585 12 residues pruned to eliminate duplicates Z: 6 4.161 1.519 0.353 0.617 0.800 0.800 C 1.013 6 residues pruned to eliminate duplicates Z: 6 4.624 1.858 0.246 0.449 1.000 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 6 9.270 1.730 0.478 0.773 1.000 0.800 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 2.862 1.890 1.009 0.755 1.000 0.800 CB 0.269 Z: 14 31.809 2.088 1.079 0.894 1.000 0.923 CB 1.458 14 residues pruned to eliminate duplicates Z: 27 19.370 1.947 0.473 0.604 0.962 0.654 CB 1.248 27 residues pruned to eliminate duplicates Z: 13 17.188 1.931 0.712 0.841 0.917 0.333 CB 1.221 13 residues pruned to eliminate duplicates Z: 17 9.700 1.786 0.241 0.556 0.875 0.562 CB 1.184 16 residues pruned to eliminate duplicates Z: 8 9.656 2.038 0.734 0.505 1.000 0.286 CB 1.027 7 residues pruned to eliminate duplicates Z: 17 14.044 1.951 0.746 0.435 0.812 0.500 CB 1.357 17 residues pruned to eliminate duplicates Z: 47 38.366 2.128 0.939 0.593 0.891 0.696 CB 1.407 47 residues pruned to eliminate duplicates Z: 19 14.245 1.885 0.603 0.544 0.889 0.667 CB 1.198 19 residues pruned to eliminate duplicates Z: 14 9.168 1.779 0.431 0.754 0.769 0.538 CB 1.036 14 residues pruned to eliminate duplicates Z: 32 34.119 2.171 1.135 0.654 0.806 0.645 CB 1.420 32 residues pruned to eliminate duplicates Z: 21 17.057 1.877 0.783 0.587 0.850 0.600 CB 1.234 23 residues pruned to eliminate duplicates Z: 11 27.893 2.053 1.367 0.579 1.000 0.700 CB 1.682 11 residues pruned to eliminate duplicates Z: 48 36.751 2.049 0.835 0.525 0.915 0.702 CB 1.520 48 residues pruned to eliminate duplicates Z: 11 18.945 1.961 0.657 0.763 1.000 0.500 CB 1.459 11 residues pruned to eliminate duplicates Z: 58 35.389 2.150 0.628 0.627 0.860 0.649 CB 1.382 58 residues pruned to eliminate duplicates Z: 11 13.672 1.979 0.509 0.823 1.000 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 31 46.218 2.195 1.298 0.712 0.900 0.833 CB 1.533 31 residues pruned to eliminate duplicates Z: 19 33.245 2.325 0.445 0.931 1.000 1.000 CA 1.629 19 residues pruned to eliminate duplicates Z: 12 23.605 1.974 0.725 0.912 1.000 0.818 CB 1.481 12 residues pruned to eliminate duplicates Z: 15 10.440 1.773 1.174 0.565 0.857 0.714 CB 0.793 15 residues pruned to eliminate duplicates Z: 25 24.034 2.182 0.880 0.462 0.875 0.542 CB 1.421 25 residues pruned to eliminate duplicates Z: 45 33.862 2.171 0.694 0.719 0.864 0.727 CB 1.319 45 residues pruned to eliminate duplicates Z: 12 17.772 1.980 0.292 0.876 1.000 0.909 CA 1.523 12 residues pruned to eliminate duplicates Z: 14 15.567 1.967 0.632 0.546 0.923 0.692 CB 1.393 14 residues pruned to eliminate duplicates Z: 14 17.247 1.838 0.459 0.860 1.000 0.923 CA 1.312 14 residues pruned to eliminate duplicates Z: 12 5.198 1.817 0.021 0.390 0.818 0.455 CB 1.159 12 residues pruned to eliminate duplicates Z: 25 22.683 1.937 0.651 0.626 1.000 0.750 CB 1.286 25 residues pruned to eliminate duplicates Z: 48 34.137 2.087 0.777 0.582 0.936 0.681 CB 1.325 48 residues pruned to eliminate duplicates Z: 7 8.047 1.953 0.144 0.827 0.833 0.833 CB 1.330 7 residues pruned to eliminate duplicates Z: 12 24.494 1.993 0.896 0.840 1.000 0.545 CB 1.459 12 residues pruned to eliminate duplicates Z: 17 22.350 2.026 0.694 0.663 1.000 0.812 CB 1.400 17 residues pruned to eliminate duplicates Z: 42 41.502 2.131 0.926 0.628 0.951 0.756 CB 1.472 42 residues pruned to eliminate duplicates Z: 20 27.560 2.068 0.928 0.644 0.895 0.789 CB 1.550 20 residues pruned to eliminate duplicates Z: 17 35.613 2.321 1.062 0.913 0.875 0.812 CB 1.504 17 residues pruned to eliminate duplicates Z: 11 8.028 1.975 0.556 0.408 0.800 0.400 CB 1.138 11 residues pruned to eliminate duplicates Z: 12 14.260 1.899 0.496 0.807 0.909 0.818 CB 1.274 12 residues pruned to eliminate duplicates Z: 18 22.854 2.003 0.767 0.625 1.000 0.706 CB 1.392 18 residues pruned to eliminate duplicates Z: 25 18.135 1.899 0.801 0.539 0.875 0.625 CB 1.191 25 residues pruned to eliminate duplicates Z: 14 16.024 1.872 0.438 0.875 1.000 0.923 CB 1.201 14 residues pruned to eliminate duplicates Z: 21 18.566 1.835 0.863 0.593 0.950 0.600 CB 1.169 21 residues pruned to eliminate duplicates Z: 22 26.185 1.978 0.711 0.591 1.000 0.619 CB 1.547 22 residues pruned to eliminate duplicates Z: 14 18.797 2.000 1.032 0.625 0.846 0.692 CB 1.347 14 residues pruned to eliminate duplicates Z: 18 40.306 2.333 0.899 0.929 1.000 0.941 CB 1.545 18 residues pruned to eliminate duplicates Z: 29 30.296 2.230 0.990 0.559 0.857 0.571 CB 1.421 29 residues pruned to eliminate duplicates Z: 12 22.787 2.018 0.696 0.837 1.000 0.636 CB 1.501 12 residues pruned to eliminate duplicates 253 residues left after pruning, divided into chains as follows: A: 56 B: 129 C: 68 CC for partial structure against native data = 40.49 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.432, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.784 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.817 for dens.mod. cycle 4 = 0.300, Contrast = 0.627, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.825 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1602 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 344 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 35.772 2.170 0.874 0.854 1.000 0.929 CB 1.737 B: 20 32.837 2.364 0.415 0.897 0.947 0.895 CB 1.701 C: 20 35.996 2.339 0.509 0.936 1.000 0.947 CB 1.630 D: 60 53.802 2.264 0.868 0.607 0.949 0.695 CB 1.576 E: 61 55.759 2.284 0.828 0.641 0.933 0.617 CB 1.619 15 residues pruned to eliminate duplicates F: 19 44.050 2.421 0.792 0.931 1.000 0.778 CB 1.672 19 residues pruned to eliminate duplicates G: 19 42.031 2.421 0.691 0.906 1.000 0.889 CB 1.720 20 residues pruned to eliminate duplicates H: 19 44.107 2.405 0.727 0.951 1.000 0.944 CB 1.724 19 residues pruned to eliminate duplicates I: 18 42.991 2.506 0.625 0.948 1.000 0.882 CB 1.768 18 residues pruned to eliminate duplicates J: 15 33.967 2.154 0.806 0.801 1.000 0.643 CA 1.793 15 residues pruned to eliminate duplicates K: 14 39.153 2.301 0.893 0.833 1.000 0.692 CB 1.870 17 residues pruned to eliminate duplicates L: 12 32.831 2.333 0.880 0.917 0.909 0.727 CB 1.752 12 residues pruned to eliminate duplicates M: 59 54.967 2.297 0.845 0.631 0.966 0.672 CB 1.559 60 residues pruned to eliminate duplicates N: 61 61.341 2.337 0.895 0.638 0.950 0.683 CB 1.655 58 residues pruned to eliminate duplicates O: 11 28.850 2.458 0.678 0.901 0.900 0.700 CB 1.753 11 residues pruned to eliminate duplicates P: 19 50.412 2.413 0.970 0.893 1.000 0.944 CB 1.795 19 residues pruned to eliminate duplicates Q: 16 20.698 2.256 0.584 0.450 0.933 0.733 CB 1.687 R: 13 28.873 2.092 0.964 0.819 0.917 0.750 CB 1.678 13 residues pruned to eliminate duplicates S: 19 43.266 2.412 0.765 0.912 1.000 0.889 CB 1.696 19 residues pruned to eliminate duplicates T: 13 21.291 2.151 0.584 0.836 0.833 0.750 CB 1.621 13 residues pruned to eliminate duplicates U: 12 23.375 2.241 0.633 0.854 0.909 0.818 CB 1.565 12 residues pruned to eliminate duplicates V: 17 19.402 2.129 0.704 0.466 0.875 0.625 CB 1.581 17 residues pruned to eliminate duplicates W: 29 21.176 2.001 0.499 0.602 0.893 0.571 CB 1.356 X: 8 15.940 2.090 1.161 0.442 1.000 0.857 CB 1.415 Y: 18 17.110 2.013 0.550 0.451 0.824 0.647 CA 1.699 17 residues pruned to eliminate duplicates Z: 12 39.935 2.323 1.010 0.924 1.000 0.818 CB 1.810 12 residues pruned to eliminate duplicates Z: 14 19.992 2.187 0.699 0.803 0.923 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 19 43.659 2.406 0.816 0.907 1.000 0.889 CB 1.674 19 residues pruned to eliminate duplicates Z: 19 44.847 2.433 0.869 0.909 0.944 0.833 CB 1.746 20 residues pruned to eliminate duplicates Z: 20 41.089 2.370 0.776 0.888 0.947 0.789 CB 1.703 20 residues pruned to eliminate duplicates Z: 12 34.167 2.347 0.697 0.905 1.000 0.636 CB 1.840 12 residues pruned to eliminate duplicates Z: 12 26.070 2.245 0.469 0.861 1.000 0.636 CB 1.751 12 residues pruned to eliminate duplicates Z: 20 29.585 2.169 1.042 0.596 0.842 0.737 CB 1.661 20 residues pruned to eliminate duplicates Z: 12 25.050 2.238 0.738 0.831 0.909 0.909 CB 1.605 12 residues pruned to eliminate duplicates Z: 13 22.781 2.159 0.656 0.835 0.833 0.750 CB 1.653 13 residues pruned to eliminate duplicates Z: 10 13.290 2.233 0.685 0.413 1.000 0.444 CB 1.290 Z: 15 39.741 2.149 1.052 0.870 1.000 0.857 CB 1.758 17 residues pruned to eliminate duplicates Z: 12 27.127 2.241 0.659 0.883 0.909 0.909 CB 1.750 12 residues pruned to eliminate duplicates Z: 11 28.603 2.263 0.869 0.919 1.000 0.800 CB 1.507 11 residues pruned to eliminate duplicates Z: 18 46.734 2.546 0.711 0.942 1.000 1.000 CB 1.805 19 residues pruned to eliminate duplicates Z: 19 34.692 2.401 0.489 0.881 0.944 0.833 CB 1.753 19 residues pruned to eliminate duplicates Z: 19 47.697 2.402 0.989 0.917 0.944 0.889 CB 1.758 19 residues pruned to eliminate duplicates Z: 24 30.774 2.084 0.880 0.612 0.913 0.696 CB 1.613 24 residues pruned to eliminate duplicates Z: 13 32.815 2.336 0.933 0.906 1.000 1.000 CB 1.492 14 residues pruned to eliminate duplicates Z: 12 21.782 2.093 0.484 0.910 1.000 0.909 CA 1.499 12 residues pruned to eliminate duplicates Z: 14 26.324 2.028 0.576 0.892 1.000 0.846 CB 1.641 15 residues pruned to eliminate duplicates Z: 19 40.049 2.388 0.870 0.887 0.889 0.833 CB 1.714 19 residues pruned to eliminate duplicates Z: 19 36.231 2.381 0.690 0.882 0.889 0.833 CB 1.728 19 residues pruned to eliminate duplicates Z: 21 26.820 2.131 0.997 0.627 0.900 0.550 CB 1.389 21 residues pruned to eliminate duplicates Z: 11 23.372 2.262 0.416 0.923 1.000 1.000 CB 1.621 11 residues pruned to eliminate duplicates Z: 14 20.542 2.090 0.510 0.831 1.000 0.846 CB 1.357 14 residues pruned to eliminate duplicates Z: 14 34.882 2.281 0.792 0.825 1.000 0.769 CB 1.787 14 residues pruned to eliminate duplicates Z: 18 46.494 2.429 0.930 0.886 1.000 0.824 CB 1.735 18 residues pruned to eliminate duplicates Z: 17 50.821 2.510 0.871 0.939 1.000 0.875 CB 1.881 17 residues pruned to eliminate duplicates Z: 13 22.645 1.905 0.512 0.866 1.000 0.750 C 1.662 13 residues pruned to eliminate duplicates Z: 19 53.475 2.372 1.092 0.939 1.000 0.667 CB 1.764 19 residues pruned to eliminate duplicates Z: 19 34.582 2.376 0.502 0.881 0.944 0.944 CB 1.751 19 residues pruned to eliminate duplicates Z: 14 27.109 2.010 0.650 0.862 1.000 0.923 CB 1.665 14 residues pruned to eliminate duplicates Z: 22 42.794 2.296 1.164 0.601 0.952 0.857 CB 1.792 22 residues pruned to eliminate duplicates Z: 15 18.365 1.988 0.429 0.841 1.000 0.929 CB 1.289 15 residues pruned to eliminate duplicates Z: 18 18.119 1.989 0.802 0.434 0.941 0.706 CB 1.395 18 residues pruned to eliminate duplicates Z: 72 56.879 2.274 0.951 0.571 0.930 0.690 CB 1.529 72 residues pruned to eliminate duplicates Z: 13 42.582 2.418 0.936 0.901 1.000 1.000 CB 1.874 13 residues pruned to eliminate duplicates Z: 15 40.307 2.189 0.973 0.854 1.000 0.857 CA 1.842 15 residues pruned to eliminate duplicates Z: 17 17.198 1.968 0.864 0.438 0.812 0.500 CB 1.538 17 residues pruned to eliminate duplicates Z: 36 46.132 2.317 0.838 0.671 0.971 0.743 CB 1.610 36 residues pruned to eliminate duplicates Z: 14 33.051 2.231 0.858 0.900 1.000 0.615 CB 1.579 14 residues pruned to eliminate duplicates Z: 57 44.428 2.273 0.942 0.625 0.857 0.571 CB 1.395 27 residues pruned to eliminate duplicates Z: 15 36.386 2.116 1.113 0.870 1.000 0.786 CB 1.588 15 residues pruned to eliminate duplicates Z: 16 10.987 1.953 0.888 0.371 0.800 0.533 CB 1.104 14 residues pruned to eliminate duplicates Z: 13 21.098 2.166 0.559 0.832 1.000 0.750 CB 1.355 13 residues pruned to eliminate duplicates Z: 63 37.016 2.166 0.713 0.527 0.871 0.661 CB 1.417 80 residues pruned to eliminate duplicates Z: 12 27.422 2.169 0.740 0.895 1.000 0.818 CB 1.570 12 residues pruned to eliminate duplicates Z: 18 49.982 2.536 0.854 0.948 1.000 0.941 CB 1.781 18 residues pruned to eliminate duplicates Z: 12 19.957 2.147 0.413 0.906 0.909 0.909 CB 1.551 12 residues pruned to eliminate duplicates Z: 56 39.854 2.121 0.637 0.556 0.945 0.655 CB 1.551 58 residues pruned to eliminate duplicates Z: 19 50.935 2.377 0.944 0.949 1.000 0.889 CB 1.794 19 residues pruned to eliminate duplicates Z: 12 35.030 2.282 1.039 0.927 0.909 0.455 CB 1.750 12 residues pruned to eliminate duplicates Z: 12 27.922 2.153 0.757 0.908 1.000 1.000 CA 1.581 12 residues pruned to eliminate duplicates Z: 19 33.184 2.394 0.485 0.887 0.944 0.833 CB 1.679 19 residues pruned to eliminate duplicates Z: 13 18.871 2.014 0.524 0.790 1.000 0.750 CB 1.375 14 residues pruned to eliminate duplicates Z: 27 20.161 2.112 0.650 0.530 0.846 0.577 CB 1.302 31 residues pruned to eliminate duplicates Z: 60 54.795 2.287 0.878 0.618 0.966 0.678 CB 1.539 58 residues pruned to eliminate duplicates Z: 28 38.805 2.221 0.888 0.567 1.000 0.593 CB 1.670 28 residues pruned to eliminate duplicates Z: 11 6.670 1.730 0.556 0.540 0.600 0.600 CA 1.255 11 residues pruned to eliminate duplicates Z: 52 45.370 2.236 0.878 0.673 0.902 0.549 CB 1.430 52 residues pruned to eliminate duplicates Z: 46 42.752 2.262 1.036 0.590 0.911 0.600 CB 1.394 46 residues pruned to eliminate duplicates Z: 13 28.346 2.316 0.855 0.871 1.000 0.833 CB 1.389 13 residues pruned to eliminate duplicates Z: 12 37.719 2.314 0.910 0.930 1.000 0.727 CB 1.800 12 residues pruned to eliminate duplicates Z: 19 51.025 2.420 1.069 0.908 1.000 0.833 CB 1.707 19 residues pruned to eliminate duplicates Z: 67 44.597 2.253 0.698 0.592 0.879 0.667 CB 1.495 52 residues pruned to eliminate duplicates Z: 58 50.227 2.278 1.003 0.644 0.860 0.596 CB 1.483 58 residues pruned to eliminate duplicates Z: 32 53.127 2.370 1.205 0.733 0.903 0.710 CB 1.639 41 residues pruned to eliminate duplicates Z: 18 42.562 2.515 0.604 0.938 1.000 0.882 CB 1.779 18 residues pruned to eliminate duplicates Z: 14 25.580 2.019 0.544 0.851 1.000 0.692 CA 1.684 14 residues pruned to eliminate duplicates Z: 13 21.230 2.167 0.441 0.879 1.000 0.917 CB 1.423 13 residues pruned to eliminate duplicates Z: 8 16.081 2.226 0.727 0.489 1.000 0.857 CB 1.599 Z: 19 35.946 2.333 0.538 0.891 1.000 0.722 CB 1.698 19 residues pruned to eliminate duplicates Z: 14 23.595 2.165 1.071 0.841 0.923 0.846 CB 1.179 14 residues pruned to eliminate duplicates Z: 14 20.936 2.105 0.517 0.842 1.000 0.846 CB 1.355 14 residues pruned to eliminate duplicates Z: 14 19.618 2.106 0.407 0.830 1.000 0.846 CB 1.381 14 residues pruned to eliminate duplicates Z: 15 28.318 2.060 0.573 0.838 1.000 0.643 CA 1.745 15 residues pruned to eliminate duplicates Z: 8 9.896 1.723 0.850 0.505 1.000 0.429 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 12.611 2.080 0.135 0.864 1.000 0.625 CB 1.384 9 residues pruned to eliminate duplicates Z: 46 37.599 2.217 0.711 0.555 0.889 0.689 CB 1.575 46 residues pruned to eliminate duplicates Z: 14 14.493 2.119 0.505 0.557 0.846 0.769 CB 1.409 14 residues pruned to eliminate duplicates Z: 17 32.230 2.307 0.593 0.919 0.938 0.875 CB 1.648 17 residues pruned to eliminate duplicates Z: 15 37.163 2.154 1.071 0.851 1.000 0.643 CB 1.648 15 residues pruned to eliminate duplicates Z: 18 48.209 2.503 0.851 0.943 1.000 0.882 CB 1.749 18 residues pruned to eliminate duplicates Z: 18 53.930 2.464 1.132 0.952 0.941 0.765 CB 1.821 18 residues pruned to eliminate duplicates Z: 11 14.468 2.009 0.485 0.828 1.000 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 14 22.251 2.188 0.797 0.859 0.923 0.769 CB 1.252 14 residues pruned to eliminate duplicates Z: 50 47.003 2.273 0.902 0.698 0.898 0.612 CB 1.444 50 residues pruned to eliminate duplicates Z: 14 21.778 1.959 0.564 0.847 0.923 0.692 CB 1.587 14 residues pruned to eliminate duplicates Z: 8 18.725 2.278 0.766 0.557 1.000 0.714 CB 1.664 Z: 18 39.169 2.418 0.684 0.939 0.941 0.765 CB 1.721 18 residues pruned to eliminate duplicates Z: 14 44.306 2.287 1.103 0.855 1.000 0.923 CB 1.886 14 residues pruned to eliminate duplicates Z: 14 23.048 2.158 1.098 0.860 0.923 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 9 6.968 1.901 0.696 0.274 0.750 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 54 48.315 2.269 0.908 0.627 0.906 0.604 CB 1.501 54 residues pruned to eliminate duplicates Z: 48 47.758 2.284 0.947 0.699 0.915 0.468 CB 1.428 48 residues pruned to eliminate duplicates Z: 14 17.566 2.077 0.335 0.796 1.000 0.692 CB 1.356 14 residues pruned to eliminate duplicates Z: 29 19.362 2.009 0.602 0.497 0.929 0.536 CB 1.229 25 residues pruned to eliminate duplicates Z: 59 46.079 2.253 0.854 0.641 0.879 0.603 CB 1.444 59 residues pruned to eliminate duplicates Z: 14 19.372 2.079 0.387 0.862 1.000 0.769 CB 1.368 14 residues pruned to eliminate duplicates Z: 11 14.612 1.994 0.642 0.826 0.800 0.400 CB 1.331 11 residues pruned to eliminate duplicates Z: 36 40.561 2.166 0.887 0.699 0.943 0.686 CB 1.484 36 residues pruned to eliminate duplicates Z: 12 22.542 2.067 0.711 0.830 1.000 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 44 36.688 2.205 0.744 0.566 0.860 0.837 CB 1.585 44 residues pruned to eliminate duplicates Z: 6 7.648 1.777 0.222 0.739 1.000 0.600 CA 1.271 6 residues pruned to eliminate duplicates Z: 7 13.220 1.713 0.621 0.825 1.000 0.833 CA 1.467 7 residues pruned to eliminate duplicates Z: 12 12.824 2.133 -0.171 0.938 1.000 1.000 CB 1.521 12 residues pruned to eliminate duplicates Z: 43 25.969 2.106 0.633 0.520 0.881 0.524 CB 1.297 43 residues pruned to eliminate duplicates Z: 12 15.782 2.028 0.285 0.852 0.909 0.909 CB 1.485 12 residues pruned to eliminate duplicates Z: 18 39.542 2.472 0.523 0.954 1.000 0.941 CB 1.752 18 residues pruned to eliminate duplicates Z: 14 23.450 1.993 0.413 0.865 1.000 0.923 C 1.693 14 residues pruned to eliminate duplicates Z: 6 8.838 1.728 0.206 0.806 1.000 1.000 N 1.452 6 residues pruned to eliminate duplicates Z: 14 21.981 2.133 0.758 0.555 0.923 0.692 CB 1.669 17 residues pruned to eliminate duplicates Z: 78 51.366 2.119 0.848 0.543 0.961 0.571 CB 1.490 78 residues pruned to eliminate duplicates Z: 12 27.021 2.232 0.676 0.880 0.909 0.909 CB 1.736 12 residues pruned to eliminate duplicates Z: 19 33.864 2.388 0.411 0.924 1.000 0.889 CA 1.664 19 residues pruned to eliminate duplicates Z: 19 52.168 2.352 1.026 0.949 1.000 1.000 CB 1.780 19 residues pruned to eliminate duplicates Z: 34 53.248 2.396 1.088 0.720 0.909 0.727 CB 1.671 34 residues pruned to eliminate duplicates Z: 12 13.515 1.952 0.375 0.792 0.909 0.545 CB 1.293 12 residues pruned to eliminate duplicates Z: 16 17.001 2.096 0.769 0.484 0.867 0.600 CB 1.388 16 residues pruned to eliminate duplicates Z: 19 41.931 2.360 0.633 0.939 1.000 1.000 CB 1.782 19 residues pruned to eliminate duplicates Z: 14 13.979 1.827 0.531 0.840 1.000 0.538 CB 1.034 14 residues pruned to eliminate duplicates Z: 19 52.426 2.380 1.008 0.945 1.000 0.778 CB 1.790 19 residues pruned to eliminate duplicates Z: 14 27.181 1.989 0.560 0.881 1.000 0.769 C 1.760 14 residues pruned to eliminate duplicates Z: 10 9.332 2.140 0.405 0.449 0.778 0.556 CB 1.401 10 residues pruned to eliminate duplicates Z: 15 35.923 2.107 0.878 0.880 1.000 0.786 CB 1.758 15 residues pruned to eliminate duplicates Z: 6 7.035 1.679 0.163 0.816 1.000 1.000 CA 1.225 6 residues pruned to eliminate duplicates Z: 12 34.356 2.316 0.825 0.899 0.909 0.818 CB 1.928 12 residues pruned to eliminate duplicates Z: 27 39.005 2.310 0.966 0.602 0.962 0.808 CB 1.590 27 residues pruned to eliminate duplicates Z: 15 8.471 1.837 0.623 0.400 0.929 0.500 CB 0.909 10 residues pruned to eliminate duplicates Z: 63 53.674 2.241 0.907 0.582 0.935 0.581 CB 1.576 63 residues pruned to eliminate duplicates Z: 50 41.872 2.246 0.820 0.694 0.837 0.592 CB 1.464 50 residues pruned to eliminate duplicates Z: 14 19.199 2.062 0.478 0.827 1.000 0.846 CB 1.317 14 residues pruned to eliminate duplicates Z: 8 13.266 1.881 0.693 0.676 0.857 0.429 CB 1.562 8 residues pruned to eliminate duplicates Z: 11 10.776 2.031 0.128 0.847 1.000 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 18 20.314 2.053 0.935 0.362 0.882 0.706 CB 1.630 18 residues pruned to eliminate duplicates Z: 14 18.771 2.097 0.417 0.834 1.000 0.923 CB 1.313 14 residues pruned to eliminate duplicates Z: 13 27.245 1.977 0.763 0.928 1.000 0.917 CB 1.580 13 residues pruned to eliminate duplicates Z: 24 31.028 2.215 0.934 0.595 0.957 0.565 CB 1.443 24 residues pruned to eliminate duplicates Z: 13 27.697 2.311 0.798 0.919 1.000 1.000 CB 1.357 13 residues pruned to eliminate duplicates Z: 27 29.191 2.181 0.679 0.559 0.962 0.731 CB 1.534 27 residues pruned to eliminate duplicates Z: 7 3.134 1.604 0.367 0.662 0.667 0.500 CB 0.754 7 residues pruned to eliminate duplicates Z: 9 12.318 2.165 0.304 0.327 1.000 0.375 CB 1.865 9 residues pruned to eliminate duplicates Z: 52 48.282 2.263 0.867 0.603 0.941 0.745 CB 1.541 52 residues pruned to eliminate duplicates Z: 13 31.629 2.095 0.747 0.912 1.000 0.750 CB 1.767 13 residues pruned to eliminate duplicates Z: 57 48.414 2.275 0.816 0.555 0.929 0.625 CB 1.598 41 residues pruned to eliminate duplicates Z: 19 13.556 1.972 0.380 0.415 0.833 0.611 CB 1.540 19 residues pruned to eliminate duplicates Z: 74 61.807 2.318 0.884 0.611 0.904 0.685 CB 1.649 74 residues pruned to eliminate duplicates Z: 26 22.382 2.066 0.497 0.593 0.960 0.640 CB 1.379 26 residues pruned to eliminate duplicates Z: 45 53.540 2.279 0.939 0.654 0.977 0.727 CB 1.619 45 residues pruned to eliminate duplicates Z: 19 24.769 2.301 0.230 0.883 1.000 0.778 CB 1.492 19 residues pruned to eliminate duplicates Z: 13 17.999 2.154 0.337 0.862 0.917 0.750 CB 1.446 13 residues pruned to eliminate duplicates Z: 13 27.281 2.266 1.065 0.886 1.000 0.833 CB 1.214 13 residues pruned to eliminate duplicates Z: 19 29.539 2.367 0.413 0.867 0.889 0.889 CB 1.713 19 residues pruned to eliminate duplicates Z: 13 15.357 1.972 0.478 0.742 1.000 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 41 37.334 2.227 0.687 0.544 0.925 0.675 CB 1.626 41 residues pruned to eliminate duplicates Z: 70 46.500 2.238 0.675 0.552 0.913 0.652 CB 1.555 34 residues pruned to eliminate duplicates Z: 43 41.017 2.247 0.695 0.622 0.929 0.714 CB 1.595 43 residues pruned to eliminate duplicates Z: 13 18.372 2.205 0.690 0.487 0.917 0.667 CB 1.573 13 residues pruned to eliminate duplicates Z: 11 12.428 1.994 0.069 0.822 1.000 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 14 18.254 1.914 0.196 0.897 1.000 0.923 CA 1.582 14 residues pruned to eliminate duplicates Z: 6 6.233 2.090 -0.035 0.427 1.000 0.800 CB 1.491 6 residues pruned to eliminate duplicates Z: 7 22.702 2.399 1.045 0.535 1.000 0.833 CB 1.825 8 residues pruned to eliminate duplicates Z: 15 14.310 1.929 0.173 0.878 1.000 0.929 CB 1.226 15 residues pruned to eliminate duplicates Z: 48 40.740 2.192 1.020 0.566 0.851 0.574 CB 1.480 48 residues pruned to eliminate duplicates Z: 28 39.633 2.334 1.020 0.607 0.963 0.778 CB 1.517 28 residues pruned to eliminate duplicates Z: 19 32.142 2.367 0.415 0.882 0.944 0.889 CB 1.732 19 residues pruned to eliminate duplicates Z: 13 24.391 1.984 0.620 0.879 1.000 0.750 C 1.588 13 residues pruned to eliminate duplicates Z: 49 41.905 2.257 0.772 0.699 0.896 0.667 CB 1.408 49 residues pruned to eliminate duplicates Z: 18 15.083 2.003 0.510 0.472 0.882 0.706 CB 1.410 18 residues pruned to eliminate duplicates Z: 61 46.219 2.187 0.785 0.636 0.917 0.700 CB 1.468 61 residues pruned to eliminate duplicates Z: 15 19.545 2.010 0.658 0.662 0.929 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 14 16.906 2.083 0.360 0.832 1.000 0.769 CB 1.243 14 residues pruned to eliminate duplicates Z: 6 8.137 1.744 0.286 0.771 1.000 0.600 CA 1.275 6 residues pruned to eliminate duplicates Z: 9 15.341 2.126 0.377 0.902 1.000 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 15 19.173 2.042 0.597 0.834 1.000 0.786 CB 1.178 15 residues pruned to eliminate duplicates Z: 19 36.016 2.396 0.442 0.913 1.000 0.889 CB 1.739 19 residues pruned to eliminate duplicates Z: 18 19.524 1.952 0.855 0.473 0.882 0.706 CB 1.523 18 residues pruned to eliminate duplicates Z: 14 23.815 2.204 0.942 0.817 0.923 0.846 CB 1.270 14 residues pruned to eliminate duplicates Z: 12 27.386 2.169 0.708 0.913 0.909 0.455 CB 1.735 12 residues pruned to eliminate duplicates Z: 6 2.848 1.449 0.173 0.315 1.000 0.400 CA 0.920 6 residues pruned to eliminate duplicates Z: 24 31.528 2.279 0.965 0.612 0.870 0.478 CB 1.519 24 residues pruned to eliminate duplicates Z: 42 38.573 2.330 0.689 0.618 0.878 0.683 CB 1.560 42 residues pruned to eliminate duplicates Z: 11 27.659 2.234 0.652 0.903 1.000 0.800 CB 1.690 11 residues pruned to eliminate duplicates Z: 9 4.794 1.902 0.226 0.438 0.750 0.625 CB 1.034 9 residues pruned to eliminate duplicates Z: 14 29.490 2.222 0.756 0.828 0.923 0.692 CB 1.710 14 residues pruned to eliminate duplicates Z: 12 11.643 1.865 0.341 0.811 0.909 0.455 CB 1.177 12 residues pruned to eliminate duplicates Z: 11 10.385 2.006 0.106 0.830 1.000 0.800 CB 1.113 11 residues pruned to eliminate duplicates Z: 8 4.148 1.430 -0.075 0.667 1.000 0.714 N 1.017 Z: 13 30.821 2.334 0.867 0.893 1.000 0.833 CB 1.466 13 residues pruned to eliminate duplicates Z: 44 40.765 2.161 0.815 0.558 0.953 0.674 CB 1.571 44 residues pruned to eliminate duplicates Z: 10 3.355 1.485 -0.221 0.713 0.889 0.778 CB 0.897 10 residues pruned to eliminate duplicates Z: 12 23.961 2.097 0.727 0.910 0.909 0.727 CA 1.556 12 residues pruned to eliminate duplicates Z: 14 18.382 1.991 0.801 0.496 0.923 0.538 CB 1.546 14 residues pruned to eliminate duplicates Z: 26 22.377 2.179 0.647 0.569 0.880 0.640 CB 1.325 26 residues pruned to eliminate duplicates Z: 10 8.849 1.847 -0.020 0.825 1.000 0.889 CB 1.229 10 residues pruned to eliminate duplicates Z: 15 9.772 1.657 0.336 0.842 0.929 0.714 CB 0.947 15 residues pruned to eliminate duplicates Z: 21 31.543 2.245 0.662 0.669 0.900 0.650 CB 1.796 21 residues pruned to eliminate duplicates Z: 12 23.884 2.181 0.455 0.937 1.000 0.818 CA 1.579 12 residues pruned to eliminate duplicates Z: 15 19.107 2.023 0.883 0.842 0.929 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 11 10.286 2.000 0.214 0.856 0.900 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 13 6.504 1.653 0.468 0.202 0.833 0.250 CB 1.322 5 residues pruned to eliminate duplicates Z: 28 65.492 2.456 1.366 0.807 0.963 0.815 CB 1.724 28 residues pruned to eliminate duplicates Z: 22 24.047 2.074 0.838 0.607 0.905 0.667 CB 1.374 22 residues pruned to eliminate duplicates Z: 10 14.564 2.121 0.333 0.756 0.889 0.667 CB 1.538 10 residues pruned to eliminate duplicates Z: 36 44.258 2.301 1.160 0.700 0.857 0.629 CB 1.463 36 residues pruned to eliminate duplicates Z: 10 10.010 2.054 0.521 0.333 0.889 0.444 CB 1.442 10 residues pruned to eliminate duplicates Z: 55 45.417 2.189 0.930 0.571 0.907 0.704 CB 1.506 39 residues pruned to eliminate duplicates Z: 12 14.547 1.883 0.524 0.795 0.909 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 12 17.342 2.306 0.652 0.498 0.818 0.545 CB 1.680 Z: 38 40.033 2.229 0.847 0.627 0.946 0.622 CB 1.500 38 residues pruned to eliminate duplicates Z: 12 21.793 2.260 0.585 0.921 0.909 0.818 CB 1.419 12 residues pruned to eliminate duplicates Z: 10 10.828 2.028 0.310 0.761 0.889 0.778 CB 1.212 10 residues pruned to eliminate duplicates Z: 17 20.626 2.077 0.882 0.723 0.875 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 13 12.141 2.064 0.285 0.825 0.917 0.750 CB 1.088 13 residues pruned to eliminate duplicates Z: 19 39.082 2.311 0.756 0.887 1.000 0.889 CB 1.636 19 residues pruned to eliminate duplicates Z: 14 21.511 1.875 0.560 0.854 1.000 0.846 CA 1.506 14 residues pruned to eliminate duplicates Z: 17 17.341 2.043 0.584 0.505 0.875 0.750 CB 1.523 17 residues pruned to eliminate duplicates Z: 12 30.228 2.380 0.676 0.906 1.000 0.818 CB 1.624 24 residues pruned to eliminate duplicates Z: 15 15.080 2.020 0.758 0.513 0.857 0.714 CB 1.307 15 residues pruned to eliminate duplicates Z: 15 31.321 2.258 0.965 0.577 1.000 0.857 CB 1.752 15 residues pruned to eliminate duplicates Z: 29 20.459 1.919 0.689 0.463 0.857 0.571 CB 1.445 29 residues pruned to eliminate duplicates Z: 14 17.481 2.065 0.246 0.866 1.000 0.846 CB 1.380 14 residues pruned to eliminate duplicates Z: 27 38.096 2.240 0.846 0.619 0.962 0.731 CB 1.679 27 residues pruned to eliminate duplicates Z: 24 38.080 2.182 0.857 0.665 1.000 0.652 CB 1.682 24 residues pruned to eliminate duplicates Z: 16 24.600 2.169 1.065 0.551 0.800 0.533 C 1.687 16 residues pruned to eliminate duplicates Z: 15 9.590 2.177 0.216 0.456 0.857 0.571 CB 1.181 15 residues pruned to eliminate duplicates Z: 17 16.354 2.141 0.786 0.385 0.875 0.625 CB 1.381 17 residues pruned to eliminate duplicates Z: 14 23.718 2.180 0.925 0.819 0.923 0.923 CB 1.287 14 residues pruned to eliminate duplicates Z: 11 12.262 1.964 0.482 0.859 0.900 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 6 4.409 1.552 0.286 0.523 0.800 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 43 41.857 2.166 1.019 0.582 0.881 0.548 CB 1.549 43 residues pruned to eliminate duplicates Z: 45 51.099 2.408 1.186 0.619 0.886 0.659 CB 1.475 58 residues pruned to eliminate duplicates Z: 29 34.006 2.383 0.807 0.552 0.893 0.643 CB 1.588 29 residues pruned to eliminate duplicates Z: 20 24.248 2.226 1.013 0.564 0.842 0.684 CB 1.385 17 residues pruned to eliminate duplicates Z: 10 18.323 2.177 0.354 0.917 1.000 1.000 CA 1.462 10 residues pruned to eliminate duplicates Z: 6 6.909 1.880 0.721 0.316 0.800 0.400 CA 1.463 6 residues pruned to eliminate duplicates Z: 16 20.392 2.074 0.577 0.772 0.933 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 18 47.497 2.347 1.171 0.918 1.000 0.529 CB 1.594 18 residues pruned to eliminate duplicates Z: 9 8.831 1.761 0.517 0.340 0.875 0.500 C 1.589 9 residues pruned to eliminate duplicates 6 1.899 1.390 0.362 0.317 0.600 0.400 C 0.915 ? Z: 14 27.440 2.221 0.754 0.699 1.000 0.769 CB 1.629 13 residues pruned to eliminate duplicates Z: 35 56.306 2.276 1.166 0.723 0.971 0.618 CB 1.649 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 37 41.267 2.294 0.597 0.632 1.000 0.833 CB 1.659 37 residues pruned to eliminate duplicates Z: 36 43.461 2.326 0.710 0.650 0.943 0.743 CB 1.703 36 residues pruned to eliminate duplicates Z: 60 52.965 2.293 0.787 0.614 0.966 0.678 CB 1.564 60 residues pruned to eliminate duplicates Z: 60 52.962 2.284 0.754 0.620 0.966 0.678 CB 1.591 60 residues pruned to eliminate duplicates Z: 60 55.973 2.289 0.921 0.620 0.949 0.644 CB 1.558 60 residues pruned to eliminate duplicates Z: 60 53.584 2.287 0.796 0.609 0.983 0.644 CB 1.558 60 residues pruned to eliminate duplicates Z: 37 42.650 2.284 0.789 0.645 0.944 0.750 CB 1.609 37 residues pruned to eliminate duplicates Z: 38 40.352 2.313 0.654 0.639 0.946 0.784 CB 1.610 38 residues pruned to eliminate duplicates Z: 58 51.800 2.303 0.800 0.617 0.965 0.702 CB 1.535 58 residues pruned to eliminate duplicates Z: 62 45.868 2.225 0.812 0.588 0.902 0.557 CB 1.485 62 residues pruned to eliminate duplicates Z: 59 55.318 2.293 0.847 0.632 0.966 0.707 CB 1.568 59 residues pruned to eliminate duplicates Z: 38 38.995 2.307 0.595 0.633 0.946 0.784 CB 1.625 38 residues pruned to eliminate duplicates Z: 40 39.293 2.303 0.631 0.627 0.949 0.641 CB 1.567 40 residues pruned to eliminate duplicates Z: 37 42.750 2.276 0.724 0.643 0.972 0.750 CB 1.633 37 residues pruned to eliminate duplicates Z: 59 56.854 2.292 0.895 0.634 0.966 0.724 CB 1.570 59 residues pruned to eliminate duplicates Z: 60 56.621 2.276 0.923 0.615 0.966 0.661 CB 1.564 60 residues pruned to eliminate duplicates Z: 59 54.757 2.294 0.871 0.632 0.948 0.655 CB 1.560 59 residues pruned to eliminate duplicates Z: 60 56.644 2.283 0.930 0.626 0.966 0.678 CB 1.538 60 residues pruned to eliminate duplicates Z: 6 8.452 1.824 0.999 0.433 1.000 0.800 C 1.112 6 residues pruned to eliminate duplicates Z: 59 59.211 2.295 0.962 0.632 0.983 0.690 CB 1.553 59 residues pruned to eliminate duplicates Z: 14 30.432 2.220 0.737 0.762 1.000 0.692 CB 1.734 14 residues pruned to eliminate duplicates Z: 29 31.457 2.212 0.691 0.555 0.964 0.750 CB 1.562 29 residues pruned to eliminate duplicates Z: 61 53.917 2.270 0.881 0.609 0.967 0.667 CB 1.521 61 residues pruned to eliminate duplicates Z: 12 25.653 2.174 0.839 0.896 0.909 0.818 CB 1.524 12 residues pruned to eliminate duplicates Z: 60 51.254 2.272 0.773 0.614 0.949 0.712 CB 1.567 60 residues pruned to eliminate duplicates Z: 47 45.484 2.242 0.746 0.588 0.957 0.717 CB 1.646 47 residues pruned to eliminate duplicates Z: 38 40.907 2.257 0.764 0.615 0.946 0.703 CB 1.602 38 residues pruned to eliminate duplicates Z: 60 54.459 2.272 0.833 0.631 0.966 0.661 CB 1.558 60 residues pruned to eliminate duplicates Z: 59 55.802 2.286 0.907 0.631 0.966 0.707 CB 1.539 59 residues pruned to eliminate duplicates Z: 59 58.189 2.301 0.964 0.645 0.966 0.690 CB 1.530 59 residues pruned to eliminate duplicates Z: 37 49.520 2.318 0.988 0.656 0.972 0.778 CB 1.594 37 residues pruned to eliminate duplicates Z: 25 37.464 2.244 0.909 0.553 0.917 0.750 CB 1.849 25 residues pruned to eliminate duplicates Z: 60 60.000 2.277 1.019 0.635 0.966 0.627 CB 1.550 60 residues pruned to eliminate duplicates Z: 6 3.289 1.588 0.345 0.224 0.800 0.200 C 1.189 6 residues pruned to eliminate duplicates Z: 59 58.198 2.277 0.998 0.647 0.966 0.621 CB 1.517 59 residues pruned to eliminate duplicates Z: 58 51.398 2.263 0.825 0.599 0.965 0.632 CB 1.554 58 residues pruned to eliminate duplicates Z: 24 30.379 2.207 1.009 0.594 0.957 0.565 CB 1.365 24 residues pruned to eliminate duplicates Z: 56 47.742 2.258 0.828 0.606 0.909 0.636 CB 1.551 56 residues pruned to eliminate duplicates Z: 62 47.689 2.205 0.828 0.579 0.967 0.639 CB 1.451 62 residues pruned to eliminate duplicates Z: 57 52.386 2.265 0.867 0.615 0.946 0.679 CB 1.568 57 residues pruned to eliminate duplicates Z: 59 45.824 2.216 0.800 0.582 0.948 0.759 CB 1.471 59 residues pruned to eliminate duplicates Z: 58 58.254 2.307 0.930 0.639 0.982 0.754 CB 1.550 58 residues pruned to eliminate duplicates Z: 59 51.001 2.255 0.836 0.619 0.948 0.724 CB 1.525 59 residues pruned to eliminate duplicates Z: 58 54.455 2.259 0.950 0.604 0.982 0.737 CB 1.510 58 residues pruned to eliminate duplicates Z: 59 46.350 2.202 0.822 0.553 0.966 0.586 CB 1.492 59 residues pruned to eliminate duplicates Z: 59 54.836 2.272 0.940 0.629 0.966 0.707 CB 1.498 59 residues pruned to eliminate duplicates Z: 27 27.312 2.103 0.846 0.554 0.923 0.654 CB 1.418 27 residues pruned to eliminate duplicates Z: 15 27.871 2.273 0.989 0.761 0.929 0.786 CB 1.408 15 residues pruned to eliminate duplicates Z: 58 47.993 2.233 0.788 0.571 0.982 0.667 CB 1.513 58 residues pruned to eliminate duplicates Z: 9 16.548 2.424 1.020 0.471 0.875 0.625 CB 1.406 Z: 6 8.465 1.729 1.173 0.409 1.000 0.400 CA 1.109 5 residues pruned to eliminate duplicates Z: 6 10.796 1.978 1.042 0.467 1.000 0.600 C 1.237 7 residues pruned to eliminate duplicates Z: 7 5.790 1.890 0.440 0.446 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 5.713 1.598 0.540 0.404 0.800 0.400 N 1.435 6 residues pruned to eliminate duplicates Z: 80 42.169 2.233 0.526 0.569 0.886 0.595 CB 1.470 80 residues pruned to eliminate duplicates Z: 48 36.823 2.326 0.672 0.555 0.872 0.617 CB 1.501 48 residues pruned to eliminate duplicates Z: 59 41.922 2.285 0.690 0.633 0.879 0.638 CB 1.431 59 residues pruned to eliminate duplicates Z: 44 42.468 2.400 0.744 0.594 0.930 0.698 CB 1.520 44 residues pruned to eliminate duplicates Z: 36 35.624 2.330 0.720 0.685 0.857 0.714 CB 1.480 36 residues pruned to eliminate duplicates Z: 45 36.793 2.328 0.711 0.571 0.886 0.659 CB 1.466 45 residues pruned to eliminate duplicates Z: 59 40.513 2.274 0.672 0.619 0.879 0.621 CB 1.422 59 residues pruned to eliminate duplicates Z: 54 36.632 2.283 0.688 0.630 0.811 0.623 CB 1.423 54 residues pruned to eliminate duplicates Z: 60 47.796 2.319 0.804 0.589 0.898 0.678 CB 1.520 60 residues pruned to eliminate duplicates Z: 42 40.859 2.370 0.899 0.597 0.854 0.683 CB 1.514 42 residues pruned to eliminate duplicates Z: 46 39.102 2.341 0.760 0.554 0.911 0.644 CB 1.473 46 residues pruned to eliminate duplicates Z: 59 48.365 2.316 0.833 0.633 0.897 0.586 CB 1.474 59 residues pruned to eliminate duplicates Z: 49 42.497 2.278 0.847 0.682 0.875 0.688 CB 1.410 49 residues pruned to eliminate duplicates Z: 50 41.703 2.294 0.716 0.684 0.857 0.653 CB 1.492 50 residues pruned to eliminate duplicates Z: 37 43.539 2.341 1.014 0.653 0.889 0.667 CB 1.502 37 residues pruned to eliminate duplicates Z: 48 46.348 2.317 0.858 0.695 0.915 0.660 CB 1.435 48 residues pruned to eliminate duplicates Z: 52 48.243 2.368 0.992 0.610 0.863 0.549 CB 1.495 52 residues pruned to eliminate duplicates Z: 45 43.489 2.349 0.907 0.593 0.886 0.545 CB 1.511 54 residues pruned to eliminate duplicates Z: 47 49.045 2.333 0.918 0.712 0.913 0.587 CB 1.461 47 residues pruned to eliminate duplicates Z: 60 48.389 2.280 0.950 0.611 0.864 0.525 CB 1.476 60 residues pruned to eliminate duplicates Z: 59 46.801 2.246 1.004 0.635 0.879 0.603 CB 1.368 59 residues pruned to eliminate duplicates Z: 36 49.107 2.399 1.020 0.686 0.914 0.600 CB 1.580 36 residues pruned to eliminate duplicates Z: 45 45.773 2.352 1.050 0.588 0.886 0.636 CB 1.484 45 residues pruned to eliminate duplicates Z: 46 40.104 2.306 1.016 0.579 0.867 0.578 CB 1.375 46 residues pruned to eliminate duplicates Z: 63 44.602 2.213 0.961 0.586 0.871 0.484 CB 1.380 63 residues pruned to eliminate duplicates Z: 61 48.592 2.249 0.782 0.670 0.900 0.667 CB 1.486 61 residues pruned to eliminate duplicates Z: 63 49.465 2.255 0.896 0.621 0.871 0.597 CB 1.505 63 residues pruned to eliminate duplicates Z: 15 20.326 2.207 0.823 0.531 0.929 0.643 CB 1.410 15 residues pruned to eliminate duplicates Z: 60 45.914 2.261 0.964 0.601 0.898 0.508 CB 1.361 60 residues pruned to eliminate duplicates Z: 49 44.424 2.261 0.855 0.706 0.875 0.604 CB 1.448 49 residues pruned to eliminate duplicates Z: 45 44.420 2.356 1.027 0.582 0.886 0.614 CB 1.462 45 residues pruned to eliminate duplicates Z: 58 43.356 2.277 0.981 0.586 0.860 0.509 CB 1.363 58 residues pruned to eliminate duplicates Z: 33 46.355 2.359 0.996 0.688 0.969 0.750 CB 1.512 33 residues pruned to eliminate duplicates Z: 43 45.487 2.361 0.997 0.574 0.857 0.571 CB 1.617 43 residues pruned to eliminate duplicates Z: 23 18.488 2.162 0.520 0.593 0.864 0.591 CB 1.270 23 residues pruned to eliminate duplicates Z: 74 46.928 2.240 0.907 0.571 0.836 0.589 CB 1.437 74 residues pruned to eliminate duplicates Z: 51 45.645 2.299 1.019 0.675 0.860 0.560 CB 1.377 51 residues pruned to eliminate duplicates Z: 59 43.178 2.264 0.812 0.599 0.879 0.534 CB 1.430 59 residues pruned to eliminate duplicates Z: 22 18.625 2.102 0.582 0.634 0.857 0.429 CB 1.257 22 residues pruned to eliminate duplicates Z: 59 41.915 2.239 0.890 0.581 0.828 0.500 CB 1.453 59 residues pruned to eliminate duplicates Z: 16 12.671 1.954 0.493 0.642 0.867 0.600 CB 1.133 16 residues pruned to eliminate duplicates Z: 14 13.832 1.868 0.456 0.675 1.000 0.538 CB 1.201 14 residues pruned to eliminate duplicates Z: 16 15.457 1.901 0.476 0.662 0.933 0.667 CB 1.312 16 residues pruned to eliminate duplicates Z: 58 42.595 2.243 0.826 0.630 0.877 0.596 CB 1.389 58 residues pruned to eliminate duplicates Z: 53 39.952 2.180 0.831 0.663 0.865 0.596 CB 1.380 53 residues pruned to eliminate duplicates Z: 45 45.905 2.330 1.064 0.702 0.841 0.614 CB 1.424 45 residues pruned to eliminate duplicates Z: 40 28.679 2.158 0.683 0.514 0.872 0.615 CB 1.430 40 residues pruned to eliminate duplicates Z: 77 47.725 2.234 0.656 0.577 0.882 0.671 CB 1.559 52 residues pruned to eliminate duplicates Z: 6 4.372 1.684 0.648 0.198 0.800 0.600 C 1.261 Z: 74 43.128 2.236 0.798 0.542 0.863 0.575 CB 1.396 74 residues pruned to eliminate duplicates Z: 17 18.719 2.085 0.642 0.440 0.875 0.688 CB 1.662 17 residues pruned to eliminate duplicates Z: 19 17.309 2.060 0.571 0.440 0.889 0.556 CB 1.509 19 residues pruned to eliminate duplicates Z: 17 17.544 2.112 0.576 0.413 0.875 0.688 CB 1.650 17 residues pruned to eliminate duplicates Z: 56 48.927 2.299 0.701 0.590 0.945 0.709 CB 1.637 56 residues pruned to eliminate duplicates Z: 72 43.631 2.226 0.843 0.520 0.817 0.592 CB 1.515 48 residues pruned to eliminate duplicates Z: 6 7.924 1.727 0.848 0.748 1.000 0.800 CB 0.889 6 residues pruned to eliminate duplicates Z: 17 19.758 2.184 0.731 0.454 0.875 0.750 CB 1.565 17 residues pruned to eliminate duplicates Z: 16 15.982 2.189 0.654 0.425 0.867 0.600 CB 1.422 16 residues pruned to eliminate duplicates Z: 18 16.494 2.027 0.547 0.429 0.882 0.706 CB 1.557 18 residues pruned to eliminate duplicates Z: 17 19.361 2.106 0.748 0.441 0.875 0.750 CB 1.597 17 residues pruned to eliminate duplicates Z: 70 47.067 2.295 0.840 0.573 0.870 0.594 CB 1.439 70 residues pruned to eliminate duplicates Z: 14 24.756 2.187 0.578 0.752 0.923 0.692 CB 1.722 14 residues pruned to eliminate duplicates Z: 42 47.146 2.318 0.814 0.613 0.927 0.732 CB 1.697 42 residues pruned to eliminate duplicates Z: 46 39.667 2.284 0.641 0.587 0.911 0.644 CB 1.593 46 residues pruned to eliminate duplicates Z: 65 49.275 2.280 0.720 0.592 0.906 0.656 CB 1.586 65 residues pruned to eliminate duplicates Z: 37 25.186 2.104 0.515 0.523 0.861 0.528 CB 1.495 37 residues pruned to eliminate duplicates Z: 64 55.396 2.301 0.813 0.612 0.952 0.587 CB 1.579 64 residues pruned to eliminate duplicates Z: 80 60.548 2.269 0.876 0.566 0.937 0.646 CB 1.603 72 residues pruned to eliminate duplicates Z: 13 29.002 2.099 0.710 0.911 1.000 0.667 CB 1.653 13 residues pruned to eliminate duplicates Z: 43 46.439 2.311 0.754 0.606 0.952 0.714 CB 1.678 43 residues pruned to eliminate duplicates Z: 42 48.047 2.294 0.883 0.607 0.951 0.732 CB 1.650 42 residues pruned to eliminate duplicates Z: 60 60.121 2.339 0.873 0.643 0.932 0.627 CB 1.677 60 residues pruned to eliminate duplicates Z: 42 47.585 2.323 0.788 0.605 0.976 0.659 CB 1.659 42 residues pruned to eliminate duplicates Z: 79 47.955 2.229 0.682 0.553 0.910 0.538 CB 1.511 79 residues pruned to eliminate duplicates Z: 61 45.945 2.246 0.752 0.523 0.917 0.650 CB 1.607 61 residues pruned to eliminate duplicates Z: 25 42.189 2.350 0.884 0.589 1.000 0.792 CB 1.786 25 residues pruned to eliminate duplicates Z: 37 50.878 2.346 0.858 0.639 0.944 0.722 CB 1.810 37 residues pruned to eliminate duplicates Z: 29 38.569 2.317 0.902 0.570 0.964 0.857 CB 1.602 29 residues pruned to eliminate duplicates Z: 41 48.083 2.330 0.809 0.628 0.950 0.675 CB 1.683 41 residues pruned to eliminate duplicates Z: 22 37.873 2.268 0.863 0.596 1.000 0.810 CB 1.785 22 residues pruned to eliminate duplicates Z: 62 52.315 2.285 0.848 0.612 0.902 0.557 CB 1.582 62 residues pruned to eliminate duplicates Z: 55 48.570 2.240 0.896 0.583 0.926 0.722 CB 1.552 60 residues pruned to eliminate duplicates Z: 9 9.071 1.921 0.622 0.262 0.875 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 84 58.607 2.282 0.744 0.608 0.940 0.578 CB 1.552 84 residues pruned to eliminate duplicates Z: 59 53.383 2.262 0.852 0.596 0.966 0.655 CB 1.581 59 residues pruned to eliminate duplicates Z: 25 42.676 2.287 1.078 0.610 0.958 0.792 CB 1.723 25 residues pruned to eliminate duplicates Z: 30 38.385 2.264 1.123 0.548 0.897 0.759 CB 1.578 30 residues pruned to eliminate duplicates Z: 61 66.174 2.338 0.944 0.657 0.950 0.650 CB 1.710 61 residues pruned to eliminate duplicates Z: 42 43.253 2.244 0.870 0.610 0.927 0.610 CB 1.565 42 residues pruned to eliminate duplicates Z: 41 48.378 2.341 0.950 0.613 0.925 0.725 CB 1.628 41 residues pruned to eliminate duplicates Z: 22 21.889 2.121 0.742 0.631 0.905 0.571 CB 1.263 22 residues pruned to eliminate duplicates Z: 41 49.407 2.309 1.000 0.641 0.950 0.725 CB 1.561 41 residues pruned to eliminate duplicates Z: 41 51.938 2.323 0.989 0.641 0.950 0.700 CB 1.640 41 residues pruned to eliminate duplicates Z: 28 40.017 2.352 1.153 0.600 0.889 0.667 CB 1.556 28 residues pruned to eliminate duplicates Z: 80 58.039 2.250 0.862 0.566 0.924 0.684 CB 1.583 80 residues pruned to eliminate duplicates Z: 40 40.335 2.237 0.909 0.585 0.872 0.564 CB 1.599 40 residues pruned to eliminate duplicates Z: 28 42.103 2.348 1.135 0.591 0.963 0.556 CB 1.539 28 residues pruned to eliminate duplicates Z: 6 2.053 1.554 0.758 0.195 0.600 0.200 CB 0.806 6 residues pruned to eliminate duplicates Z: 26 35.346 2.273 0.969 0.650 0.880 0.480 CB 1.560 26 residues pruned to eliminate duplicates Z: 61 62.724 2.310 1.044 0.633 0.917 0.700 CB 1.651 61 residues pruned to eliminate duplicates Z: 62 55.824 2.269 0.947 0.619 0.885 0.672 CB 1.634 62 residues pruned to eliminate duplicates Z: 67 53.666 2.281 0.877 0.601 0.879 0.561 CB 1.594 64 residues pruned to eliminate duplicates Z: 15 25.995 2.274 0.839 0.696 0.857 0.357 CB 1.621 15 residues pruned to eliminate duplicates Z: 51 38.843 2.176 0.866 0.560 0.880 0.520 CB 1.450 51 residues pruned to eliminate duplicates Z: 92 55.453 2.221 0.832 0.558 0.890 0.604 CB 1.518 92 residues pruned to eliminate duplicates Z: 62 61.796 2.339 1.014 0.634 0.918 0.705 CB 1.613 62 residues pruned to eliminate duplicates Z: 73 53.589 2.247 0.848 0.566 0.917 0.556 CB 1.557 73 residues pruned to eliminate duplicates Z: 19 29.746 2.256 0.848 0.657 0.889 0.611 CB 1.635 19 residues pruned to eliminate duplicates Z: 62 63.418 2.321 0.971 0.620 0.967 0.656 CB 1.638 62 residues pruned to eliminate duplicates Z: 49 52.709 2.339 0.992 0.605 0.917 0.729 CB 1.613 49 residues pruned to eliminate duplicates Z: 25 33.493 2.242 0.965 0.579 1.000 0.667 CB 1.438 25 residues pruned to eliminate duplicates Z: 24 32.641 2.284 0.976 0.635 0.870 0.652 CB 1.527 24 residues pruned to eliminate duplicates Z: 25 33.460 2.224 1.015 0.613 0.917 0.667 CB 1.494 25 residues pruned to eliminate duplicates Z: 16 30.506 2.308 0.796 0.737 0.933 0.800 CB 1.646 16 residues pruned to eliminate duplicates Z: 61 60.977 2.329 0.957 0.620 0.933 0.567 CB 1.652 61 residues pruned to eliminate duplicates Z: 45 57.363 2.289 1.113 0.614 0.932 0.841 CB 1.722 45 residues pruned to eliminate duplicates Z: 73 41.498 2.259 0.565 0.597 0.861 0.653 CB 1.465 73 residues pruned to eliminate duplicates Z: 9 10.329 2.272 0.653 0.466 0.750 0.375 CB 1.341 9 residues pruned to eliminate duplicates Z: 76 44.803 2.266 0.654 0.612 0.867 0.627 CB 1.433 76 residues pruned to eliminate duplicates Z: 49 39.331 2.335 0.669 0.545 0.896 0.667 CB 1.556 49 residues pruned to eliminate duplicates Z: 71 45.417 2.273 0.656 0.534 0.914 0.643 CB 1.525 77 residues pruned to eliminate duplicates Z: 7 4.909 1.662 0.269 0.466 1.000 0.500 N 0.984 7 residues pruned to eliminate duplicates Z: 60 45.165 2.215 0.783 0.602 0.932 0.644 CB 1.449 60 residues pruned to eliminate duplicates Z: 33 40.010 2.264 0.653 0.671 0.938 0.594 CB 1.721 33 residues pruned to eliminate duplicates Z: 58 42.760 2.285 0.625 0.677 0.877 0.737 CB 1.478 58 residues pruned to eliminate duplicates Z: 59 38.195 2.251 0.576 0.635 0.845 0.707 CB 1.474 59 residues pruned to eliminate duplicates Z: 65 40.271 2.181 0.643 0.577 0.906 0.656 CB 1.440 65 residues pruned to eliminate duplicates Z: 66 43.349 2.224 0.745 0.615 0.877 0.662 CB 1.417 66 residues pruned to eliminate duplicates Z: 44 38.091 2.313 0.630 0.585 0.907 0.674 CB 1.565 44 residues pruned to eliminate duplicates Z: 32 41.000 2.310 0.700 0.703 0.935 0.774 CB 1.666 32 residues pruned to eliminate duplicates Z: 59 45.765 2.304 0.676 0.671 0.879 0.621 CB 1.510 59 residues pruned to eliminate duplicates Z: 56 39.049 2.244 0.630 0.547 0.909 0.618 CB 1.512 56 residues pruned to eliminate duplicates Z: 36 39.256 2.399 0.657 0.694 0.886 0.686 CB 1.578 36 residues pruned to eliminate duplicates Z: 51 39.824 2.253 0.701 0.658 0.880 0.620 CB 1.442 51 residues pruned to eliminate duplicates Z: 56 39.057 2.262 0.705 0.582 0.855 0.564 CB 1.477 56 residues pruned to eliminate duplicates Z: 35 52.892 2.430 1.011 0.692 0.882 0.765 CB 1.765 35 residues pruned to eliminate duplicates Z: 48 45.906 2.266 0.782 0.654 0.936 0.660 CB 1.535 48 residues pruned to eliminate duplicates Z: 36 49.957 2.377 1.061 0.663 0.886 0.600 CB 1.673 36 residues pruned to eliminate duplicates Z: 64 47.263 2.227 0.857 0.573 0.889 0.667 CB 1.510 43 residues pruned to eliminate duplicates Z: 19 50.449 2.426 1.092 0.898 0.944 0.778 CB 1.775 19 residues pruned to eliminate duplicates Z: 64 48.016 2.259 0.758 0.623 0.905 0.635 CB 1.499 64 residues pruned to eliminate duplicates Z: 63 48.428 2.174 0.882 0.596 0.903 0.565 CB 1.518 63 residues pruned to eliminate duplicates Z: 78 51.111 2.215 0.884 0.618 0.896 0.610 CB 1.393 79 residues pruned to eliminate duplicates Z: 18 57.758 2.518 1.129 0.947 0.941 0.765 CB 1.918 18 residues pruned to eliminate duplicates Z: 62 50.385 2.244 0.880 0.611 0.934 0.623 CB 1.472 62 residues pruned to eliminate duplicates Z: 63 48.354 2.229 0.830 0.597 0.919 0.677 CB 1.494 63 residues pruned to eliminate duplicates Z: 60 45.809 2.253 0.828 0.664 0.881 0.644 CB 1.412 60 residues pruned to eliminate duplicates Z: 63 45.652 2.235 0.799 0.586 0.887 0.677 CB 1.497 63 residues pruned to eliminate duplicates Z: 48 46.581 2.282 0.870 0.721 0.872 0.596 CB 1.495 48 residues pruned to eliminate duplicates Z: 51 44.588 2.253 0.807 0.690 0.920 0.600 CB 1.414 51 residues pruned to eliminate duplicates Z: 60 47.101 2.246 0.852 0.653 0.898 0.627 CB 1.423 60 residues pruned to eliminate duplicates Z: 32 47.901 2.371 1.169 0.695 0.871 0.677 CB 1.607 32 residues pruned to eliminate duplicates Z: 36 49.259 2.364 1.075 0.672 0.886 0.600 CB 1.636 36 residues pruned to eliminate duplicates Z: 60 46.654 2.269 0.886 0.643 0.881 0.610 CB 1.408 60 residues pruned to eliminate duplicates Z: 51 44.411 2.260 0.835 0.688 0.900 0.620 CB 1.416 51 residues pruned to eliminate duplicates Z: 47 48.096 2.240 0.876 0.653 0.957 0.652 CB 1.530 47 residues pruned to eliminate duplicates Z: 36 18.668 1.993 0.512 0.412 0.886 0.486 CB 1.297 36 residues pruned to eliminate duplicates Z: 77 45.502 2.169 0.747 0.519 0.895 0.605 CB 1.511 77 residues pruned to eliminate duplicates Z: 60 46.492 2.224 0.866 0.596 0.898 0.695 CB 1.482 60 residues pruned to eliminate duplicates Z: 20 10.303 1.931 0.341 0.420 0.947 0.684 CB 1.047 20 residues pruned to eliminate duplicates Z: 82 42.447 2.124 0.691 0.526 0.901 0.741 CB 1.420 82 residues pruned to eliminate duplicates Z: 14 11.298 1.961 0.499 0.791 0.846 0.538 CB 0.976 14 residues pruned to eliminate duplicates Z: 65 49.598 2.239 0.901 0.645 0.906 0.672 CB 1.404 65 residues pruned to eliminate duplicates Z: 17 11.336 2.164 0.280 0.544 0.875 0.625 CB 1.119 17 residues pruned to eliminate duplicates Z: 64 46.606 2.215 0.842 0.634 0.873 0.619 CB 1.453 64 residues pruned to eliminate duplicates Z: 28 22.896 2.079 0.632 0.579 0.889 0.593 CB 1.355 28 residues pruned to eliminate duplicates Z: 23 19.959 2.137 0.446 0.569 0.909 0.500 CB 1.417 23 residues pruned to eliminate duplicates Z: 29 23.387 1.986 0.627 0.584 0.893 0.500 CB 1.412 29 residues pruned to eliminate duplicates Z: 22 21.468 2.126 0.438 0.625 0.952 0.476 CB 1.430 22 residues pruned to eliminate duplicates Z: 15 14.937 2.123 0.580 0.355 0.857 0.357 CB 1.624 15 residues pruned to eliminate duplicates Z: 17 20.208 2.056 0.875 0.447 0.875 0.562 CB 1.582 17 residues pruned to eliminate duplicates Z: 26 22.845 2.104 0.560 0.617 0.880 0.640 CB 1.416 26 residues pruned to eliminate duplicates Z: 24 20.659 2.087 0.467 0.655 0.913 0.565 CB 1.335 24 residues pruned to eliminate duplicates Z: 49 34.851 2.058 0.914 0.481 0.917 0.562 CB 1.420 49 residues pruned to eliminate duplicates Z: 17 17.360 2.095 0.559 0.479 0.938 0.688 CB 1.448 17 residues pruned to eliminate duplicates Z: 77 45.979 2.172 0.645 0.565 0.934 0.645 CB 1.484 77 residues pruned to eliminate duplicates Z: 57 37.695 2.099 0.746 0.564 0.982 0.589 CB 1.315 57 residues pruned to eliminate duplicates Z: 17 18.260 2.124 0.483 0.502 0.938 0.875 CB 1.543 17 residues pruned to eliminate duplicates Z: 63 47.622 2.236 0.826 0.634 0.887 0.629 CB 1.473 63 residues pruned to eliminate duplicates Z: 18 15.679 2.017 0.397 0.490 0.941 0.765 CB 1.448 18 residues pruned to eliminate duplicates Z: 28 17.913 1.974 0.555 0.572 0.852 0.593 CB 1.230 28 residues pruned to eliminate duplicates Z: 18 17.514 2.080 0.559 0.391 0.941 0.529 CB 1.563 18 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 19 B: 65 C: 44 D: 131 CC for partial structure against native data = 39.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.819 for dens.mod. cycle 5 = 0.300, Contrast = 0.623, Connect. = 0.821 for dens.mod. cycle 6 = 0.300, Contrast = 0.629, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1653 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 352 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 39.927 2.522 0.533 0.936 0.941 0.882 CA 1.853 B: 15 32.242 2.103 0.864 0.878 1.000 0.929 CB 1.595 C: 133 68.675 2.283 0.815 0.594 0.894 0.606 CB 1.476 15 residues pruned to eliminate duplicates D: 37 46.297 2.310 0.724 0.668 1.000 0.806 CB 1.659 E: 12 32.914 2.267 0.872 0.924 1.000 0.818 CB 1.642 12 residues pruned to eliminate duplicates F: 70 48.990 2.254 0.845 0.589 0.899 0.580 CB 1.449 18 residues pruned to eliminate duplicates G: 13 26.822 2.150 0.701 0.875 0.917 0.833 CB 1.680 13 residues pruned to eliminate duplicates H: 19 37.400 2.316 0.803 0.908 1.000 0.833 CB 1.499 19 residues pruned to eliminate duplicates I: 14 35.964 2.234 0.847 0.876 1.000 0.923 CB 1.757 14 residues pruned to eliminate duplicates J: 34 47.093 2.281 0.748 0.649 1.000 0.879 CB 1.788 34 residues pruned to eliminate duplicates K: 12 27.033 2.333 0.412 0.924 1.000 0.909 CB 1.738 12 residues pruned to eliminate duplicates L: 11 33.528 2.478 0.638 0.921 1.000 1.000 CB 1.838 11 residues pruned to eliminate duplicates M: 20 38.877 2.366 0.701 0.886 0.947 0.789 CB 1.688 20 residues pruned to eliminate duplicates N: 20 42.382 2.380 0.763 0.896 0.947 0.789 CB 1.751 20 residues pruned to eliminate duplicates O: 18 47.110 2.526 0.701 0.941 1.000 0.765 CB 1.845 18 residues pruned to eliminate duplicates P: 9 15.129 2.364 0.720 0.478 0.875 0.750 CB 1.537 9 residues pruned to eliminate duplicates Q: 44 33.526 2.292 0.729 0.625 0.814 0.698 CB 1.409 44 residues pruned to eliminate duplicates R: 19 17.799 1.975 0.696 0.384 0.889 0.556 CB 1.595 19 residues pruned to eliminate duplicates S: 18 32.734 2.431 0.388 0.945 1.000 0.941 CB 1.630 18 residues pruned to eliminate duplicates T: 42 41.527 2.245 0.744 0.606 0.951 0.707 CB 1.575 42 residues pruned to eliminate duplicates U: 20 30.501 2.332 0.382 0.870 0.947 0.684 CB 1.672 20 residues pruned to eliminate duplicates V: 19 38.090 2.431 0.545 0.932 0.944 0.778 CB 1.767 19 residues pruned to eliminate duplicates W: 15 23.166 2.089 0.705 0.834 0.929 0.857 CB 1.403 X: 13 35.885 2.371 0.843 0.887 1.000 0.833 CB 1.709 13 residues pruned to eliminate duplicates Y: 19 33.216 2.295 0.647 0.905 1.000 0.889 CB 1.474 19 residues pruned to eliminate duplicates Z: 19 28.944 2.342 0.355 0.943 1.000 1.000 CB 1.490 19 residues pruned to eliminate duplicates Z: 13 21.962 2.091 0.462 0.892 0.917 0.750 CB 1.625 13 residues pruned to eliminate duplicates Z: 13 24.978 2.162 0.598 0.849 0.917 0.750 CB 1.688 13 residues pruned to eliminate duplicates Z: 19 27.834 2.303 0.406 0.922 1.000 0.889 CB 1.425 19 residues pruned to eliminate duplicates Z: 20 32.147 2.353 0.434 0.866 0.947 0.789 CB 1.690 20 residues pruned to eliminate duplicates Z: 13 23.726 2.173 0.625 0.827 0.917 0.750 CB 1.594 13 residues pruned to eliminate duplicates Z: 44 46.155 2.286 0.967 0.553 0.907 0.605 CB 1.639 44 residues pruned to eliminate duplicates Z: 92 48.457 2.228 0.658 0.590 0.868 0.659 CB 1.453 107 residues pruned to eliminate duplicates Z: 19 36.957 2.410 0.631 0.888 0.889 0.722 CB 1.796 19 residues pruned to eliminate duplicates Z: 20 15.240 1.894 0.698 0.397 0.842 0.789 CB 1.439 20 residues pruned to eliminate duplicates Z: 13 26.023 2.099 0.517 0.871 1.000 0.750 CB 1.720 13 residues pruned to eliminate duplicates Z: 19 43.971 2.421 0.974 0.885 0.889 0.722 CB 1.762 19 residues pruned to eliminate duplicates Z: 19 39.539 2.363 0.677 0.929 0.944 0.833 CB 1.741 19 residues pruned to eliminate duplicates Z: 19 43.671 2.447 0.777 0.931 0.944 0.611 CA 1.751 19 residues pruned to eliminate duplicates Z: 30 38.342 2.320 0.746 0.584 0.966 0.690 CB 1.680 30 residues pruned to eliminate duplicates Z: 18 35.626 2.408 0.536 0.939 1.000 0.941 CB 1.623 18 residues pruned to eliminate duplicates Z: 27 19.020 2.087 0.534 0.555 0.846 0.615 CB 1.305 27 residues pruned to eliminate duplicates Z: 12 24.057 2.146 0.739 0.920 0.909 0.818 CB 1.505 Z: 13 37.238 2.341 0.943 0.870 1.000 0.833 CB 1.726 13 residues pruned to eliminate duplicates Z: 13 16.834 2.004 0.472 0.816 0.917 0.750 CB 1.365 13 residues pruned to eliminate duplicates Z: 12 20.508 2.148 0.466 0.908 0.909 0.909 CA 1.533 12 residues pruned to eliminate duplicates Z: 13 30.860 2.220 0.860 0.930 1.000 1.000 CB 1.509 15 residues pruned to eliminate duplicates Z: 19 37.975 2.395 0.725 0.886 0.889 0.722 CB 1.758 19 residues pruned to eliminate duplicates Z: 15 28.100 2.037 0.727 0.869 1.000 0.786 CA 1.559 15 residues pruned to eliminate duplicates Z: 13 24.032 2.067 0.514 0.840 1.000 0.583 CB 1.655 13 residues pruned to eliminate duplicates Z: 72 44.280 2.231 0.818 0.573 0.859 0.465 CB 1.405 72 residues pruned to eliminate duplicates Z: 14 21.608 2.151 0.887 0.833 0.846 0.769 CB 1.309 14 residues pruned to eliminate duplicates Z: 18 42.623 2.418 0.903 0.933 1.000 0.941 CB 1.568 18 residues pruned to eliminate duplicates Z: 14 24.629 2.001 0.582 0.869 1.000 0.846 CA 1.576 14 residues pruned to eliminate duplicates Z: 11 25.139 2.271 0.538 0.915 1.000 1.000 CB 1.608 11 residues pruned to eliminate duplicates Z: 56 40.928 2.140 0.906 0.575 0.909 0.600 CB 1.385 56 residues pruned to eliminate duplicates Z: 17 19.746 2.150 0.661 0.441 0.875 0.625 CB 1.680 17 residues pruned to eliminate duplicates Z: 19 44.473 2.491 0.683 0.926 0.944 0.722 CA 1.857 19 residues pruned to eliminate duplicates Z: 6 10.109 1.851 0.863 0.688 1.000 0.800 CA 1.104 Z: 19 40.692 2.423 0.865 0.888 0.889 0.778 CB 1.720 19 residues pruned to eliminate duplicates Z: 14 25.884 2.023 0.572 0.855 1.000 0.846 CB 1.667 14 residues pruned to eliminate duplicates Z: 13 31.136 2.296 0.988 0.896 1.000 0.833 CB 1.411 12 residues pruned to eliminate duplicates Z: 19 30.723 2.286 0.460 0.934 1.000 0.889 CB 1.514 19 residues pruned to eliminate duplicates Z: 43 40.980 2.305 1.079 0.602 0.833 0.690 CB 1.437 43 residues pruned to eliminate duplicates Z: 19 48.151 2.489 0.738 0.930 1.000 0.889 CB 1.835 19 residues pruned to eliminate duplicates Z: 58 44.877 2.296 0.709 0.657 0.877 0.596 CB 1.493 58 residues pruned to eliminate duplicates Z: 51 48.038 2.250 0.910 0.685 0.920 0.580 CB 1.449 51 residues pruned to eliminate duplicates Z: 20 30.358 2.327 0.476 0.862 0.895 0.789 CB 1.664 20 residues pruned to eliminate duplicates Z: 12 22.995 2.159 0.642 0.913 0.909 0.818 CA 1.523 12 residues pruned to eliminate duplicates Z: 12 21.922 2.251 0.308 0.868 0.909 0.727 CB 1.805 12 residues pruned to eliminate duplicates Z: 38 36.514 2.267 0.787 0.638 0.838 0.703 CB 1.555 38 residues pruned to eliminate duplicates Z: 13 25.340 2.106 0.444 0.898 1.000 0.917 CB 1.721 13 residues pruned to eliminate duplicates Z: 6 7.405 1.770 0.279 0.795 1.000 0.800 CA 1.130 6 residues pruned to eliminate duplicates Z: 11 12.760 2.063 0.308 0.823 0.900 0.700 CB 1.256 11 residues pruned to eliminate duplicates Z: 12 32.407 2.302 0.831 0.933 0.909 0.636 CB 1.779 12 residues pruned to eliminate duplicates Z: 14 37.019 2.201 1.002 0.847 1.000 0.769 CB 1.730 14 residues pruned to eliminate duplicates Z: 13 23.450 2.138 0.580 0.822 0.833 0.833 CB 1.819 13 residues pruned to eliminate duplicates Z: 28 34.630 2.309 0.680 0.576 0.963 0.704 CB 1.658 28 residues pruned to eliminate duplicates Z: 12 23.362 2.189 0.618 0.908 0.909 0.727 CA 1.554 12 residues pruned to eliminate duplicates Z: 13 14.405 2.152 0.179 0.829 0.917 0.667 CB 1.345 13 residues pruned to eliminate duplicates Z: 7 11.126 2.341 0.462 0.241 1.000 0.667 CB 1.792 7 residues pruned to eliminate duplicates Z: 44 36.342 2.238 0.971 0.592 0.860 0.605 CB 1.337 44 residues pruned to eliminate duplicates Z: 20 36.141 2.355 0.566 0.886 0.947 0.737 CB 1.712 20 residues pruned to eliminate duplicates Z: 18 35.739 2.352 0.650 0.928 1.000 0.824 CB 1.565 18 residues pruned to eliminate duplicates Z: 18 30.981 2.402 0.382 0.927 1.000 0.882 CB 1.586 18 residues pruned to eliminate duplicates Z: 12 33.613 2.292 0.926 0.929 0.909 0.818 CB 1.767 12 residues pruned to eliminate duplicates Z: 12 27.862 2.147 0.786 0.902 1.000 0.727 CA 1.563 12 residues pruned to eliminate duplicates Z: 13 39.247 2.340 1.020 0.900 1.000 1.000 CB 1.712 16 residues pruned to eliminate duplicates Z: 13 15.481 2.130 0.210 0.841 0.917 0.833 CB 1.410 13 residues pruned to eliminate duplicates Z: 7 19.644 2.440 0.850 0.667 1.000 0.833 CB 1.523 9 residues pruned to eliminate duplicates Z: 19 25.092 2.280 0.300 0.896 1.000 0.944 CB 1.429 19 residues pruned to eliminate duplicates Z: 13 23.508 2.093 0.589 0.808 1.000 0.750 CB 1.560 13 residues pruned to eliminate duplicates Z: 52 40.422 2.223 0.816 0.654 0.882 0.588 CB 1.377 52 residues pruned to eliminate duplicates Z: 13 13.173 1.965 0.389 0.836 0.917 0.833 CB 1.138 13 residues pruned to eliminate duplicates Z: 14 36.034 2.224 0.893 0.831 1.000 0.769 CB 1.784 14 residues pruned to eliminate duplicates Z: 14 14.029 2.055 0.076 0.849 1.000 0.846 CB 1.305 14 residues pruned to eliminate duplicates Z: 18 20.482 2.025 0.951 0.422 0.882 0.706 CB 1.545 18 residues pruned to eliminate duplicates Z: 13 19.705 2.063 0.302 0.869 1.000 0.583 CB 1.547 13 residues pruned to eliminate duplicates Z: 13 18.115 2.120 0.527 0.851 0.917 0.750 CB 1.304 13 residues pruned to eliminate duplicates Z: 13 15.153 2.030 0.312 0.904 1.000 0.917 CB 1.170 13 residues pruned to eliminate duplicates Z: 15 20.806 2.067 0.688 0.876 0.929 0.929 CB 1.248 14 residues pruned to eliminate duplicates Z: 19 54.731 2.464 1.091 0.951 0.944 0.833 CB 1.828 19 residues pruned to eliminate duplicates Z: 47 44.360 2.257 1.020 0.670 0.848 0.609 CB 1.446 47 residues pruned to eliminate duplicates Z: 9 11.319 2.038 0.420 0.571 0.875 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 35 53.294 2.424 1.142 0.688 0.882 0.618 CB 1.680 35 residues pruned to eliminate duplicates Z: 14 17.021 2.045 0.376 0.864 1.000 1.000 CB 1.231 14 residues pruned to eliminate duplicates Z: 12 21.091 2.096 0.605 0.903 0.909 0.818 CA 1.482 12 residues pruned to eliminate duplicates Z: 13 29.965 2.301 0.731 0.867 0.917 0.667 CB 1.734 13 residues pruned to eliminate duplicates Z: 12 17.862 2.009 0.403 0.837 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Z: 58 46.748 2.270 0.792 0.552 0.912 0.772 CB 1.586 58 residues pruned to eliminate duplicates Z: 43 39.300 2.240 0.976 0.626 0.881 0.571 CB 1.381 43 residues pruned to eliminate duplicates Z: 19 12.858 2.053 0.519 0.382 0.833 0.278 CB 1.322 19 residues pruned to eliminate duplicates Z: 14 15.965 2.068 0.152 0.878 1.000 0.846 CB 1.349 14 residues pruned to eliminate duplicates Z: 29 33.957 2.254 0.748 0.577 0.964 0.786 CB 1.568 28 residues pruned to eliminate duplicates Z: 19 28.617 2.308 0.372 0.909 1.000 0.944 CB 1.511 19 residues pruned to eliminate duplicates Z: 65 45.699 2.262 0.696 0.562 0.875 0.672 CB 1.602 66 residues pruned to eliminate duplicates Z: 59 50.194 2.303 0.687 0.629 0.948 0.707 CB 1.584 71 residues pruned to eliminate duplicates Z: 13 24.927 2.143 0.655 0.831 0.833 0.750 CB 1.829 13 residues pruned to eliminate duplicates Z: 14 15.927 2.081 0.424 0.798 1.000 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 15 14.044 1.939 0.122 0.851 1.000 0.786 CB 1.277 15 residues pruned to eliminate duplicates Z: 19 38.194 2.411 0.620 0.921 0.944 0.667 CB 1.717 19 residues pruned to eliminate duplicates Z: 37 38.891 2.201 0.782 0.641 0.944 0.750 CB 1.534 21 residues pruned to eliminate duplicates Z: 22 25.740 2.132 0.859 0.606 0.952 0.810 CB 1.346 15 residues pruned to eliminate duplicates Z: 13 22.574 2.033 1.009 0.820 0.750 0.583 CB 1.611 13 residues pruned to eliminate duplicates Z: 19 33.083 2.416 0.372 0.904 0.944 0.889 CA 1.774 19 residues pruned to eliminate duplicates Z: 6 22.760 2.203 1.273 0.814 1.000 1.000 CB 1.547 6 residues pruned to eliminate duplicates Z: 7 8.556 1.603 0.590 0.761 1.000 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 20 30.066 2.315 0.314 0.891 0.947 0.842 CB 1.720 20 residues pruned to eliminate duplicates Z: 14 15.357 2.073 0.330 0.814 1.000 0.769 CB 1.176 14 residues pruned to eliminate duplicates Z: 14 18.775 1.976 0.304 0.781 1.000 0.923 CA 1.577 14 residues pruned to eliminate duplicates Z: 11 12.728 2.037 0.372 0.851 0.900 0.700 CB 1.185 11 residues pruned to eliminate duplicates Z: 6 9.094 1.705 0.412 0.756 1.000 0.600 N 1.345 6 residues pruned to eliminate duplicates Z: 13 23.322 2.064 0.392 0.897 1.000 0.833 CB 1.676 13 residues pruned to eliminate duplicates Z: 22 26.028 2.209 0.609 0.619 0.952 0.762 CB 1.499 23 residues pruned to eliminate duplicates Z: 14 14.019 2.021 0.070 0.889 1.000 0.846 CB 1.294 14 residues pruned to eliminate duplicates Z: 12 13.477 2.079 0.139 0.827 1.000 0.727 CB 1.293 12 residues pruned to eliminate duplicates Z: 37 22.933 2.039 0.474 0.542 0.861 0.722 CB 1.417 14 residues pruned to eliminate duplicates Z: 54 39.068 2.240 0.814 0.547 0.868 0.642 CB 1.453 54 residues pruned to eliminate duplicates Z: 12 34.958 2.372 0.782 0.919 0.909 0.909 CB 1.934 12 residues pruned to eliminate duplicates Z: 10 11.776 2.210 0.438 0.426 0.778 0.667 CB 1.715 10 residues pruned to eliminate duplicates Z: 12 16.128 1.954 0.315 0.871 1.000 0.818 CB 1.381 12 residues pruned to eliminate duplicates Z: 13 32.245 2.300 0.939 0.915 1.000 0.917 CB 1.475 16 residues pruned to eliminate duplicates Z: 40 41.909 2.264 0.742 0.645 0.974 0.795 CB 1.525 74 residues pruned to eliminate duplicates Z: 14 29.310 2.179 1.024 0.858 0.923 0.846 CB 1.471 Z: 20 14.347 1.905 0.515 0.404 0.842 0.632 CB 1.498 20 residues pruned to eliminate duplicates Z: 31 42.695 2.270 0.864 0.692 0.900 0.700 CB 1.718 31 residues pruned to eliminate duplicates Z: 19 40.380 2.326 0.905 0.922 1.000 0.944 CB 1.510 19 residues pruned to eliminate duplicates Z: 14 18.482 2.049 0.406 0.872 1.000 0.923 CB 1.297 14 residues pruned to eliminate duplicates Z: 18 40.703 2.422 0.765 0.943 1.000 0.882 CB 1.601 18 residues pruned to eliminate duplicates Z: 64 41.437 2.211 0.795 0.563 0.841 0.556 CB 1.470 64 residues pruned to eliminate duplicates Z: 20 42.034 2.220 0.958 0.944 1.000 0.895 CB 1.537 20 residues pruned to eliminate duplicates Z: 11 16.990 2.180 0.349 0.877 0.900 0.900 CB 1.475 Z: 15 29.640 2.038 0.769 0.869 1.000 0.786 CA 1.605 15 residues pruned to eliminate duplicates Z: 16 18.344 1.872 0.644 0.595 0.933 0.733 CB 1.506 16 residues pruned to eliminate duplicates Z: 11 15.855 2.064 0.267 0.833 1.000 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 14 14.773 2.042 0.197 0.895 1.000 1.000 CB 1.201 14 residues pruned to eliminate duplicates Z: 13 17.878 2.153 0.349 0.919 0.917 0.917 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 9.877 2.305 0.214 0.268 0.857 0.714 CA 2.027 8 residues pruned to eliminate duplicates Z: 14 34.781 2.212 0.864 0.863 1.000 0.846 CB 1.716 14 residues pruned to eliminate duplicates Z: 26 14.710 1.828 0.535 0.405 0.880 0.600 CB 1.316 26 residues pruned to eliminate duplicates Z: 10 10.740 2.119 0.306 0.812 0.778 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 40 35.499 2.239 0.715 0.616 0.872 0.667 CB 1.522 40 residues pruned to eliminate duplicates Z: 24 25.776 2.165 0.703 0.606 0.913 0.739 CB 1.444 14 residues pruned to eliminate duplicates Z: 12 22.781 2.174 0.610 0.909 0.909 0.909 CA 1.532 11 residues pruned to eliminate duplicates Z: 87 51.943 2.211 0.620 0.611 0.942 0.744 CB 1.494 86 residues pruned to eliminate duplicates Z: 18 42.137 2.435 0.849 0.940 1.000 0.824 CB 1.577 18 residues pruned to eliminate duplicates Z: 36 46.746 2.360 0.639 0.677 0.971 0.686 CB 1.787 36 residues pruned to eliminate duplicates Z: 111 62.366 2.226 0.781 0.571 0.918 0.636 CB 1.525 111 residues pruned to eliminate duplicates Z: 14 26.149 2.163 0.930 0.927 1.000 1.000 CB 1.218 16 residues pruned to eliminate duplicates Z: 12 17.065 2.077 0.211 0.832 1.000 0.727 CB 1.536 12 residues pruned to eliminate duplicates Z: 13 30.068 2.220 0.857 0.877 1.000 1.000 CB 1.529 13 residues pruned to eliminate duplicates Z: 13 18.535 2.029 0.301 0.859 0.917 0.750 CB 1.626 13 residues pruned to eliminate duplicates Z: 12 15.886 2.076 0.255 0.858 1.000 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 9 3.363 1.685 -0.053 0.417 0.875 0.500 CB 0.928 Z: 44 40.705 2.209 0.836 0.575 0.884 0.651 CB 1.612 44 residues pruned to eliminate duplicates Z: 11 8.819 2.001 0.089 0.760 0.900 0.500 CB 1.129 11 residues pruned to eliminate duplicates Z: 18 42.841 2.409 0.825 0.948 1.000 0.824 CB 1.633 18 residues pruned to eliminate duplicates 6 1.399 1.627 -0.046 0.294 0.400 0.400 CB 1.270 ? Z: 14 23.988 2.219 0.985 0.832 0.923 0.692 CB 1.228 14 residues pruned to eliminate duplicates Z: 18 50.559 2.334 1.273 0.940 1.000 0.706 CB 1.604 18 residues pruned to eliminate duplicates Z: 50 43.293 2.204 0.920 0.544 0.918 0.673 CB 1.525 50 residues pruned to eliminate duplicates Z: 20 36.963 2.248 0.847 0.697 0.947 0.895 CB 1.802 20 residues pruned to eliminate duplicates Z: 6 8.379 1.715 0.326 0.772 1.000 0.800 CB 1.296 6 residues pruned to eliminate duplicates Z: 12 20.537 2.139 0.522 0.914 0.909 0.818 CA 1.480 12 residues pruned to eliminate duplicates Z: 16 10.082 1.760 0.241 0.753 0.733 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 17 17.926 2.043 0.618 0.456 0.938 0.688 CB 1.513 17 residues pruned to eliminate duplicates Z: 13 24.399 2.208 0.809 0.800 0.917 0.583 CB 1.479 13 residues pruned to eliminate duplicates Z: 11 10.576 1.969 0.198 0.819 0.900 0.700 CB 1.194 11 residues pruned to eliminate duplicates Z: 54 40.333 2.264 0.844 0.605 0.868 0.453 CB 1.384 54 residues pruned to eliminate duplicates Z: 17 23.285 2.181 0.821 0.569 0.812 0.688 CA 1.687 17 residues pruned to eliminate duplicates Z: 7 2.510 1.245 0.438 0.249 0.833 0.500 CA 0.917 Z: 12 24.052 2.126 0.582 0.911 1.000 0.818 CA 1.528 12 residues pruned to eliminate duplicates Z: 48 49.236 2.271 0.939 0.602 0.936 0.681 CB 1.581 48 residues pruned to eliminate duplicates Z: 15 24.445 2.082 0.806 0.913 1.000 0.786 CB 1.229 15 residues pruned to eliminate duplicates Z: 27 27.973 2.116 0.850 0.594 0.846 0.615 CB 1.513 27 residues pruned to eliminate duplicates Z: 17 22.261 2.165 0.453 0.710 1.000 0.875 CB 1.463 17 residues pruned to eliminate duplicates Z: 77 58.038 2.262 0.875 0.589 0.895 0.566 CB 1.612 81 residues pruned to eliminate duplicates Z: 45 42.623 2.192 0.941 0.582 0.909 0.636 CB 1.535 43 residues pruned to eliminate duplicates Z: 19 28.291 2.223 0.551 0.909 1.000 0.833 CB 1.373 19 residues pruned to eliminate duplicates Z: 8 10.837 2.082 0.345 0.490 1.000 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 12 18.554 2.018 0.920 0.535 0.909 0.636 CB 1.535 12 residues pruned to eliminate duplicates Z: 12 22.749 2.128 0.699 0.927 0.909 0.727 CA 1.463 12 residues pruned to eliminate duplicates Z: 42 36.354 2.180 0.795 0.579 0.927 0.610 CB 1.451 42 residues pruned to eliminate duplicates Z: 12 23.602 2.190 0.351 0.884 1.000 0.909 CB 1.737 12 residues pruned to eliminate duplicates Z: 15 28.195 2.120 0.843 0.789 0.929 0.786 CA 1.611 15 residues pruned to eliminate duplicates Z: 60 56.835 2.350 0.790 0.634 0.932 0.610 CB 1.664 60 residues pruned to eliminate duplicates Z: 50 42.438 2.249 0.830 0.677 0.878 0.653 CB 1.426 50 residues pruned to eliminate duplicates Z: 8 2.090 1.310 0.121 0.336 0.857 0.286 N 0.751 Z: 68 39.439 2.237 0.735 0.563 0.836 0.567 CB 1.398 68 residues pruned to eliminate duplicates Z: 19 26.805 2.251 0.384 0.892 1.000 0.889 CB 1.457 19 residues pruned to eliminate duplicates Z: 13 18.653 2.048 0.430 0.806 0.833 0.583 CB 1.691 13 residues pruned to eliminate duplicates Z: 11 19.873 2.179 0.315 0.906 0.900 0.700 CB 1.733 11 residues pruned to eliminate duplicates Z: 41 25.327 2.041 0.646 0.515 0.875 0.625 CB 1.343 41 residues pruned to eliminate duplicates Z: 17 17.928 2.086 0.728 0.450 0.875 0.625 CB 1.496 17 residues pruned to eliminate duplicates Z: 65 55.968 2.254 0.900 0.596 0.938 0.625 CB 1.590 62 residues pruned to eliminate duplicates Z: 14 35.018 2.149 0.931 0.879 1.000 0.769 CB 1.697 14 residues pruned to eliminate duplicates Z: 19 24.005 2.264 0.179 0.937 0.944 0.944 CB 1.561 19 residues pruned to eliminate duplicates Z: 13 31.945 2.346 0.855 0.898 1.000 1.000 CB 1.516 15 residues pruned to eliminate duplicates Z: 6 4.566 1.861 0.508 0.665 1.000 0.800 CB 0.625 6 residues pruned to eliminate duplicates Z: 30 21.190 2.165 0.599 0.558 0.862 0.483 CB 1.247 30 residues pruned to eliminate duplicates Z: 8 18.148 1.990 0.921 0.753 1.000 0.857 C 1.432 8 residues pruned to eliminate duplicates Z: 13 15.856 2.013 0.342 0.816 0.917 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 42 31.705 2.150 0.736 0.639 0.854 0.634 CB 1.365 42 residues pruned to eliminate duplicates Z: 55 47.407 2.245 0.831 0.581 0.907 0.722 CB 1.600 55 residues pruned to eliminate duplicates Z: 18 17.770 1.988 0.587 0.468 0.941 0.647 CB 1.498 18 residues pruned to eliminate duplicates Z: 29 55.869 2.362 1.315 0.773 0.929 0.750 CB 1.634 29 residues pruned to eliminate duplicates Z: 13 17.342 1.928 0.483 0.796 0.917 0.417 CB 1.474 13 residues pruned to eliminate duplicates Z: 7 4.865 1.958 0.643 0.331 0.833 0.333 CB 0.892 7 residues pruned to eliminate duplicates Z: 13 16.810 2.074 0.474 0.825 0.833 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 10 10.040 2.028 0.811 0.499 0.667 0.333 CB 1.368 10 residues pruned to eliminate duplicates Z: 6 3.903 1.405 0.564 0.790 1.000 0.800 N 0.616 6 residues pruned to eliminate duplicates Z: 14 16.632 1.931 0.487 0.829 0.846 0.692 CB 1.430 14 residues pruned to eliminate duplicates Z: 8 17.079 2.119 1.213 0.765 1.000 0.857 CB 1.088 8 residues pruned to eliminate duplicates Z: 11 22.759 2.334 0.581 0.774 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 14 21.218 2.161 0.717 0.759 0.846 0.769 CA 1.489 14 residues pruned to eliminate duplicates Z: 17 46.091 2.298 1.322 0.957 1.000 0.625 CB 1.482 17 residues pruned to eliminate duplicates Z: 11 24.093 2.224 0.376 0.917 1.000 0.900 CB 1.756 11 residues pruned to eliminate duplicates Z: 11 15.960 2.064 0.281 0.729 1.000 1.000 CB 1.553 11 residues pruned to eliminate duplicates Z: 12 18.065 2.192 0.451 0.913 0.909 0.727 CB 1.333 12 residues pruned to eliminate duplicates Z: 38 37.594 2.206 0.582 0.622 0.973 0.757 CB 1.623 38 residues pruned to eliminate duplicates Z: 6 11.393 1.820 0.560 0.779 1.000 0.800 CA 1.403 6 residues pruned to eliminate duplicates Z: 10 10.931 1.853 0.106 0.893 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates 6 0.828 1.298 -0.013 0.477 0.800 0.600 N 0.370 ? Z: 13 17.251 2.020 0.529 0.795 0.833 0.583 CB 1.495 13 residues pruned to eliminate duplicates Z: 32 57.065 2.394 1.154 0.778 0.903 0.742 CB 1.722 32 residues pruned to eliminate duplicates Z: 11 7.959 1.761 0.151 0.743 0.800 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 12 16.531 2.047 0.500 0.857 1.000 0.636 CB 1.196 12 residues pruned to eliminate duplicates 6 0.877 1.576 0.017 0.104 0.600 0.600 CB 0.675 ? Z: 14 26.890 2.176 0.704 0.883 1.000 0.846 CB 1.455 14 residues pruned to eliminate duplicates Z: 32 31.058 2.344 0.603 0.604 0.871 0.710 CB 1.545 32 residues pruned to eliminate duplicates Z: 18 27.073 2.104 0.860 0.716 1.000 0.706 CB 1.380 15 residues pruned to eliminate duplicates Z: 12 12.787 2.061 0.165 0.851 0.909 0.818 CB 1.308 12 residues pruned to eliminate duplicates Z: 6 2.223 1.500 0.410 0.648 0.600 0.600 N 0.682 Z: 28 39.293 2.319 0.805 0.588 0.963 0.741 CB 1.725 28 residues pruned to eliminate duplicates Z: 29 35.457 2.345 0.727 0.517 0.929 0.536 CB 1.752 29 residues pruned to eliminate duplicates Z: 12 33.011 2.329 0.657 0.923 1.000 1.000 CB 1.811 12 residues pruned to eliminate duplicates Z: 52 47.509 2.294 0.840 0.590 0.922 0.667 CB 1.569 52 residues pruned to eliminate duplicates Z: 8 3.795 1.541 0.059 0.595 1.000 0.857 CB 0.802 Z: 13 17.341 2.063 0.329 0.896 1.000 1.000 CB 1.308 13 residues pruned to eliminate duplicates Z: 13 33.957 2.110 0.990 0.891 1.000 0.667 CB 1.679 13 residues pruned to eliminate duplicates Z: 14 16.569 1.930 0.601 0.637 0.923 0.846 CB 1.418 14 residues pruned to eliminate duplicates Z: 27 24.164 2.308 0.555 0.520 0.885 0.577 CB 1.463 27 residues pruned to eliminate duplicates Z: 53 42.222 2.247 0.633 0.573 0.942 0.769 CB 1.578 53 residues pruned to eliminate duplicates Z: 11 16.810 2.060 0.447 0.834 0.900 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 41 37.966 2.348 0.566 0.714 0.925 0.700 CB 1.454 41 residues pruned to eliminate duplicates Z: 15 15.676 1.968 0.764 0.583 0.857 0.714 CB 1.300 15 residues pruned to eliminate duplicates Z: 13 17.003 2.120 0.655 0.517 0.917 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 60 65.499 2.361 0.935 0.661 0.966 0.729 CB 1.664 60 residues pruned to eliminate duplicates Z: 7 2.694 1.353 -0.066 0.493 0.833 0.333 C 1.052 Z: 23 16.034 2.048 0.404 0.387 0.909 0.636 CB 1.475 23 residues pruned to eliminate duplicates Z: 24 31.397 2.214 0.786 0.627 0.957 0.739 CB 1.535 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 42 37.580 2.372 0.582 0.636 0.902 0.659 CB 1.525 42 residues pruned to eliminate duplicates Z: 58 38.810 2.282 0.608 0.642 0.895 0.667 CB 1.371 58 residues pruned to eliminate duplicates Z: 13 10.451 2.163 0.510 0.304 0.833 0.333 CB 1.379 13 residues pruned to eliminate duplicates Z: 44 37.928 2.353 0.743 0.563 0.930 0.581 CB 1.426 44 residues pruned to eliminate duplicates Z: 100 58.397 2.283 0.797 0.548 0.899 0.646 CB 1.518 65 residues pruned to eliminate duplicates Z: 6 4.169 1.999 0.783 0.372 0.400 0.200 CB 1.499 6 residues pruned to eliminate duplicates Z: 55 42.319 2.323 0.756 0.624 0.870 0.648 CB 1.443 44 residues pruned to eliminate duplicates Z: 18 31.849 2.382 0.485 0.894 1.000 1.000 CB 1.567 18 residues pruned to eliminate duplicates Z: 34 41.957 2.308 0.910 0.691 0.909 0.697 CB 1.531 34 residues pruned to eliminate duplicates Z: 42 30.749 2.192 0.805 0.556 0.805 0.610 CB 1.429 42 residues pruned to eliminate duplicates Z: 42 36.963 2.306 0.846 0.596 0.829 0.683 CB 1.491 42 residues pruned to eliminate duplicates Z: 16 18.838 2.136 0.701 0.378 1.000 0.533 CB 1.524 16 residues pruned to eliminate duplicates Z: 53 48.920 2.282 0.738 0.574 0.923 0.750 CB 1.725 53 residues pruned to eliminate duplicates Z: 55 40.474 2.241 0.651 0.528 0.870 0.741 CB 1.664 55 residues pruned to eliminate duplicates Z: 41 41.622 2.287 0.651 0.620 0.900 0.725 CB 1.729 41 residues pruned to eliminate duplicates Z: 60 50.081 2.322 0.690 0.604 0.932 0.627 CB 1.615 60 residues pruned to eliminate duplicates Z: 42 38.476 2.319 0.501 0.598 0.927 0.732 CB 1.696 42 residues pruned to eliminate duplicates Z: 57 43.072 2.267 0.682 0.540 0.911 0.607 CB 1.594 57 residues pruned to eliminate duplicates Z: 43 39.887 2.305 0.660 0.585 0.929 0.738 CB 1.596 43 residues pruned to eliminate duplicates Z: 59 54.333 2.367 0.716 0.631 0.914 0.655 CB 1.700 59 residues pruned to eliminate duplicates Z: 60 58.254 2.357 0.826 0.634 0.932 0.678 CB 1.666 60 residues pruned to eliminate duplicates Z: 37 45.037 2.353 0.671 0.609 0.944 0.722 CB 1.822 37 residues pruned to eliminate duplicates Z: 65 55.473 2.309 0.806 0.603 0.922 0.672 CB 1.635 65 residues pruned to eliminate duplicates Z: 37 52.672 2.336 0.756 0.682 1.000 0.722 CB 1.811 37 residues pruned to eliminate duplicates Z: 44 45.824 2.333 0.678 0.579 0.953 0.698 CB 1.736 44 residues pruned to eliminate duplicates Z: 40 48.883 2.348 0.847 0.632 0.923 0.744 CB 1.727 40 residues pruned to eliminate duplicates Z: 36 51.443 2.388 0.721 0.678 0.971 0.771 CB 1.848 36 residues pruned to eliminate duplicates Z: 38 44.986 2.327 0.745 0.602 0.946 0.730 CB 1.747 38 residues pruned to eliminate duplicates Z: 61 51.746 2.333 0.688 0.617 0.917 0.633 CB 1.658 61 residues pruned to eliminate duplicates Z: 37 49.384 2.364 0.792 0.642 0.972 0.778 CB 1.750 37 residues pruned to eliminate duplicates Z: 102 62.843 2.256 0.803 0.613 0.911 0.614 CB 1.517 102 residues pruned to eliminate duplicates Z: 21 45.567 2.388 0.952 0.639 1.000 0.800 CB 1.920 21 residues pruned to eliminate duplicates Z: 133 71.121 2.273 0.857 0.597 0.902 0.629 CB 1.482 133 residues pruned to eliminate duplicates Z: 117 59.852 2.255 0.717 0.602 0.905 0.655 CB 1.438 117 residues pruned to eliminate duplicates Z: 38 48.646 2.271 0.817 0.620 0.973 0.730 CB 1.778 38 residues pruned to eliminate duplicates Z: 105 57.161 2.235 0.805 0.584 0.865 0.615 CB 1.481 105 residues pruned to eliminate duplicates Z: 67 49.769 2.244 0.841 0.577 0.909 0.621 CB 1.514 67 residues pruned to eliminate duplicates Z: 37 48.049 2.334 0.743 0.636 0.972 0.639 CB 1.782 37 residues pruned to eliminate duplicates Z: 28 38.771 2.368 0.889 0.571 0.926 0.741 CB 1.681 28 residues pruned to eliminate duplicates Z: 82 53.641 2.217 0.802 0.553 0.914 0.605 CB 1.550 82 residues pruned to eliminate duplicates Z: 55 43.765 2.206 0.729 0.556 0.907 0.593 CB 1.629 55 residues pruned to eliminate duplicates Z: 43 38.099 2.286 0.667 0.587 0.857 0.619 CB 1.656 43 residues pruned to eliminate duplicates Z: 28 33.404 2.363 0.730 0.590 0.963 0.778 CB 1.498 28 residues pruned to eliminate duplicates Z: 31 33.604 2.311 0.724 0.516 0.933 0.733 CB 1.624 31 residues pruned to eliminate duplicates Z: 62 49.611 2.288 0.834 0.549 0.885 0.656 CB 1.630 62 residues pruned to eliminate duplicates Z: 66 51.794 2.294 0.754 0.592 0.938 0.646 CB 1.558 66 residues pruned to eliminate duplicates Z: 55 39.978 2.203 0.743 0.541 0.870 0.704 CB 1.564 55 residues pruned to eliminate duplicates Z: 34 36.631 2.346 0.811 0.501 0.939 0.727 CB 1.596 34 residues pruned to eliminate duplicates Z: 61 57.629 2.344 0.889 0.636 0.917 0.650 CB 1.613 61 residues pruned to eliminate duplicates Z: 48 43.778 2.313 0.797 0.568 0.915 0.596 CB 1.572 48 residues pruned to eliminate duplicates Z: 32 44.139 2.396 0.991 0.576 0.935 0.677 CB 1.651 32 residues pruned to eliminate duplicates Z: 32 32.024 2.247 0.968 0.479 0.871 0.645 CB 1.525 32 residues pruned to eliminate duplicates Z: 77 45.771 2.228 0.748 0.541 0.868 0.566 CB 1.491 77 residues pruned to eliminate duplicates Z: 61 61.909 2.358 0.949 0.637 0.933 0.650 CB 1.638 61 residues pruned to eliminate duplicates Z: 62 47.553 2.273 0.754 0.586 0.918 0.721 CB 1.531 62 residues pruned to eliminate duplicates Z: 79 51.485 2.210 0.789 0.554 0.923 0.615 CB 1.515 79 residues pruned to eliminate duplicates Z: 66 51.429 2.267 0.839 0.602 0.908 0.662 CB 1.530 66 residues pruned to eliminate duplicates Z: 53 51.973 2.295 0.951 0.615 0.923 0.712 CB 1.564 53 residues pruned to eliminate duplicates Z: 78 52.921 2.288 0.821 0.552 0.896 0.688 CB 1.535 78 residues pruned to eliminate duplicates Z: 102 55.027 2.222 0.788 0.539 0.891 0.663 CB 1.489 102 residues pruned to eliminate duplicates Z: 24 19.205 2.228 0.643 0.455 0.826 0.609 CB 1.386 24 residues pruned to eliminate duplicates Z: 58 46.950 2.215 0.836 0.568 0.912 0.719 CB 1.570 58 residues pruned to eliminate duplicates Z: 24 25.091 2.126 0.823 0.585 0.913 0.652 CB 1.362 24 residues pruned to eliminate duplicates Z: 59 49.735 2.221 0.882 0.562 0.931 0.638 CB 1.581 59 residues pruned to eliminate duplicates Z: 49 42.828 2.277 0.864 0.545 0.896 0.646 CB 1.555 49 residues pruned to eliminate duplicates Z: 53 51.895 2.258 1.079 0.595 0.923 0.731 CB 1.518 53 residues pruned to eliminate duplicates Z: 51 51.579 2.344 0.996 0.592 0.920 0.740 CB 1.552 51 residues pruned to eliminate duplicates Z: 19 23.523 2.269 0.821 0.648 0.833 0.722 CB 1.403 19 residues pruned to eliminate duplicates Z: 91 58.398 2.248 0.847 0.586 0.900 0.678 CB 1.517 91 residues pruned to eliminate duplicates Z: 22 21.203 2.084 0.827 0.619 0.810 0.667 CB 1.342 22 residues pruned to eliminate duplicates Z: 17 16.784 2.084 0.692 0.531 0.812 0.688 CB 1.420 17 residues pruned to eliminate duplicates Z: 64 51.320 2.253 0.904 0.583 0.905 0.683 CB 1.539 64 residues pruned to eliminate duplicates Z: 23 19.300 2.074 0.621 0.618 0.864 0.682 CB 1.267 23 residues pruned to eliminate duplicates Z: 29 28.290 2.164 0.825 0.562 0.929 0.571 CB 1.373 29 residues pruned to eliminate duplicates Z: 24 26.575 2.272 0.721 0.603 0.913 0.739 CB 1.407 24 residues pruned to eliminate duplicates Z: 45 36.102 2.286 0.750 0.564 0.864 0.636 CB 1.480 45 residues pruned to eliminate duplicates Z: 61 39.942 2.188 0.715 0.589 0.883 0.633 CB 1.428 56 residues pruned to eliminate duplicates Z: 12 36.418 2.519 0.771 0.855 1.000 0.909 CB 1.816 12 residues pruned to eliminate duplicates Z: 47 34.182 2.209 0.768 0.594 0.848 0.609 CB 1.391 47 residues pruned to eliminate duplicates Z: 53 34.220 2.269 0.858 0.506 0.808 0.558 CB 1.386 53 residues pruned to eliminate duplicates Z: 71 35.340 2.171 0.801 0.503 0.786 0.586 CB 1.371 71 residues pruned to eliminate duplicates Z: 55 44.042 2.303 0.936 0.587 0.870 0.519 CB 1.422 55 residues pruned to eliminate duplicates Z: 57 40.627 2.255 0.800 0.624 0.857 0.625 CB 1.388 57 residues pruned to eliminate duplicates Z: 38 41.173 2.284 0.935 0.653 0.919 0.568 CB 1.446 38 residues pruned to eliminate duplicates Z: 59 45.560 2.248 0.821 0.625 0.914 0.586 CB 1.421 61 residues pruned to eliminate duplicates Z: 6 5.785 1.630 0.516 0.450 1.000 1.000 CA 1.102 Z: 17 15.195 2.023 0.491 0.757 0.812 0.688 CB 1.233 17 residues pruned to eliminate duplicates Z: 43 34.301 2.205 0.770 0.636 0.881 0.548 CB 1.355 43 residues pruned to eliminate duplicates Z: 58 43.807 2.287 0.956 0.634 0.842 0.614 CB 1.359 58 residues pruned to eliminate duplicates Z: 86 45.733 2.201 0.769 0.536 0.835 0.506 CB 1.473 60 residues pruned to eliminate duplicates Z: 12 18.090 2.127 0.534 0.827 0.909 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 70 41.547 2.216 0.839 0.554 0.855 0.507 CB 1.362 70 residues pruned to eliminate duplicates Z: 19 12.666 2.079 0.460 0.496 0.833 0.389 CB 1.185 19 residues pruned to eliminate duplicates Z: 59 48.500 2.276 0.913 0.619 0.931 0.586 CB 1.404 59 residues pruned to eliminate duplicates Z: 61 42.604 2.211 0.966 0.599 0.833 0.617 CB 1.381 61 residues pruned to eliminate duplicates Z: 65 42.149 2.196 0.908 0.603 0.844 0.625 CB 1.352 65 residues pruned to eliminate duplicates Z: 68 45.126 2.224 0.848 0.577 0.851 0.552 CB 1.465 68 residues pruned to eliminate duplicates Z: 73 48.016 2.241 0.882 0.576 0.875 0.611 CB 1.425 73 residues pruned to eliminate duplicates Z: 72 45.768 2.227 0.891 0.571 0.859 0.493 CB 1.402 72 residues pruned to eliminate duplicates Z: 81 51.376 2.217 0.697 0.565 0.913 0.725 CB 1.571 81 residues pruned to eliminate duplicates Z: 17 17.837 2.100 0.677 0.414 0.938 0.688 CB 1.478 17 residues pruned to eliminate duplicates Z: 17 15.753 2.050 0.634 0.408 0.875 0.688 CB 1.480 17 residues pruned to eliminate duplicates Z: 107 51.076 2.203 0.772 0.541 0.887 0.594 CB 1.376 107 residues pruned to eliminate duplicates Z: 19 16.474 2.002 0.544 0.394 0.889 0.556 CB 1.580 19 residues pruned to eliminate duplicates Z: 18 14.562 2.045 0.529 0.490 0.765 0.471 CB 1.492 18 residues pruned to eliminate duplicates Z: 19 17.016 1.996 0.718 0.402 0.778 0.500 CB 1.668 18 residues pruned to eliminate duplicates Z: 6 5.178 2.021 0.233 0.357 1.000 0.600 CB 1.085 6 residues pruned to eliminate duplicates Z: 31 17.909 2.124 0.485 0.463 0.833 0.567 CB 1.292 31 residues pruned to eliminate duplicates Z: 57 39.269 2.322 0.475 0.620 0.875 0.714 CB 1.563 57 residues pruned to eliminate duplicates Z: 43 37.133 2.398 0.504 0.544 0.881 0.619 CB 1.726 43 residues pruned to eliminate duplicates Z: 18 11.423 2.182 0.579 0.191 0.706 0.294 CB 1.648 18 residues pruned to eliminate duplicates Z: 56 39.485 2.317 0.607 0.590 0.818 0.527 CB 1.603 56 residues pruned to eliminate duplicates Z: 64 41.052 2.286 0.495 0.573 0.905 0.698 CB 1.559 64 residues pruned to eliminate duplicates Z: 43 34.143 2.355 0.528 0.549 0.857 0.667 CB 1.629 43 residues pruned to eliminate duplicates Z: 45 43.646 2.375 0.667 0.574 0.932 0.636 CB 1.661 45 residues pruned to eliminate duplicates Z: 48 41.687 2.337 0.568 0.701 0.872 0.702 CB 1.584 48 residues pruned to eliminate duplicates Z: 50 41.118 2.315 0.547 0.702 0.898 0.714 CB 1.520 50 residues pruned to eliminate duplicates Z: 64 44.706 2.286 0.632 0.580 0.905 0.651 CB 1.544 63 residues pruned to eliminate duplicates Z: 20 37.931 2.408 0.683 0.839 0.947 0.737 CB 1.692 20 residues pruned to eliminate duplicates Z: 70 44.811 2.215 0.727 0.528 0.884 0.623 CB 1.552 70 residues pruned to eliminate duplicates Z: 126 61.149 2.238 0.614 0.592 0.904 0.616 CB 1.534 126 residues pruned to eliminate duplicates Z: 78 44.620 2.264 0.561 0.601 0.896 0.662 CB 1.459 78 residues pruned to eliminate duplicates Z: 70 44.249 2.273 0.684 0.584 0.841 0.565 CB 1.527 70 residues pruned to eliminate duplicates Z: 62 46.506 2.253 0.650 0.610 0.918 0.672 CB 1.573 62 residues pruned to eliminate duplicates Z: 47 41.390 2.270 0.674 0.651 0.913 0.652 CB 1.528 47 residues pruned to eliminate duplicates Z: 43 43.621 2.304 0.842 0.568 0.905 0.595 CB 1.641 43 residues pruned to eliminate duplicates Z: 36 46.163 2.385 0.891 0.674 0.886 0.714 CB 1.664 36 residues pruned to eliminate duplicates Z: 54 46.702 2.362 0.797 0.606 0.868 0.585 CB 1.574 54 residues pruned to eliminate duplicates Z: 48 46.803 2.304 0.786 0.705 0.915 0.638 CB 1.504 48 residues pruned to eliminate duplicates Z: 36 48.912 2.339 0.987 0.651 0.943 0.686 CB 1.640 36 residues pruned to eliminate duplicates Z: 48 45.046 2.244 0.839 0.631 0.915 0.681 CB 1.539 48 residues pruned to eliminate duplicates Z: 37 45.884 2.321 1.021 0.636 0.889 0.667 CB 1.614 37 residues pruned to eliminate duplicates Z: 35 53.489 2.360 1.089 0.704 0.912 0.647 CB 1.696 35 residues pruned to eliminate duplicates Z: 57 47.574 2.307 0.868 0.618 0.893 0.679 CB 1.478 57 residues pruned to eliminate duplicates Z: 54 44.942 2.255 0.954 0.562 0.868 0.660 CB 1.519 54 residues pruned to eliminate duplicates Z: 70 50.850 2.292 0.867 0.579 0.841 0.594 CB 1.577 70 residues pruned to eliminate duplicates Z: 45 49.533 2.301 1.021 0.601 0.909 0.614 CB 1.604 45 residues pruned to eliminate duplicates Z: 40 42.160 2.335 0.890 0.584 0.897 0.692 CB 1.572 40 residues pruned to eliminate duplicates Z: 46 41.736 2.308 0.845 0.553 0.867 0.578 CB 1.601 46 residues pruned to eliminate duplicates Z: 67 47.746 2.211 0.878 0.622 0.848 0.606 CB 1.487 67 residues pruned to eliminate duplicates Z: 91 47.811 2.194 0.734 0.536 0.889 0.622 CB 1.439 91 residues pruned to eliminate duplicates Z: 40 45.135 2.387 1.011 0.652 0.846 0.641 CB 1.544 40 residues pruned to eliminate duplicates Z: 25 15.252 2.051 0.368 0.536 0.917 0.542 CB 1.169 25 residues pruned to eliminate duplicates Z: 65 44.991 2.246 0.765 0.582 0.859 0.594 CB 1.526 65 residues pruned to eliminate duplicates Z: 33 45.881 2.398 0.981 0.670 0.875 0.688 CB 1.668 33 residues pruned to eliminate duplicates Z: 46 42.702 2.285 1.023 0.554 0.867 0.622 CB 1.508 46 residues pruned to eliminate duplicates Z: 39 16.335 2.023 0.373 0.473 0.816 0.526 CB 1.201 39 residues pruned to eliminate duplicates Z: 54 42.307 2.345 0.768 0.563 0.868 0.528 CB 1.519 54 residues pruned to eliminate duplicates Z: 50 42.591 2.265 0.869 0.691 0.857 0.531 CB 1.408 50 residues pruned to eliminate duplicates Z: 12 17.058 2.116 0.371 0.844 1.000 0.818 CB 1.319 12 residues pruned to eliminate duplicates Z: 16 15.336 1.984 0.468 0.594 0.933 0.600 CB 1.332 16 residues pruned to eliminate duplicates Z: 15 12.292 2.012 0.291 0.709 0.929 0.643 CB 1.127 15 residues pruned to eliminate duplicates Z: 19 16.830 2.181 0.510 0.551 0.833 0.556 CB 1.376 19 residues pruned to eliminate duplicates Z: 59 42.843 2.200 0.935 0.615 0.897 0.586 CB 1.322 59 residues pruned to eliminate duplicates Z: 9 10.660 2.182 0.193 0.678 1.000 0.750 CB 1.229 9 residues pruned to eliminate duplicates Z: 11 13.820 2.144 0.295 0.725 1.000 0.600 CB 1.286 11 residues pruned to eliminate duplicates Z: 68 39.541 2.163 0.553 0.566 0.896 0.716 CB 1.507 68 residues pruned to eliminate duplicates Z: 26 22.029 2.123 0.424 0.575 0.920 0.560 CB 1.473 26 residues pruned to eliminate duplicates Z: 27 23.385 2.081 0.576 0.560 0.923 0.538 CB 1.428 27 residues pruned to eliminate duplicates Z: 63 43.142 2.186 0.581 0.611 0.919 0.661 CB 1.552 63 residues pruned to eliminate duplicates Z: 27 19.424 2.101 0.512 0.538 0.769 0.577 CB 1.502 27 residues pruned to eliminate duplicates Z: 58 34.732 2.144 0.540 0.542 0.877 0.667 CB 1.524 58 residues pruned to eliminate duplicates Z: 17 15.784 2.045 0.663 0.430 0.750 0.562 CA 1.664 17 residues pruned to eliminate duplicates Z: 16 21.565 2.259 0.731 0.479 0.867 0.667 CB 1.679 16 residues pruned to eliminate duplicates Z: 17 17.045 2.117 0.722 0.403 0.812 0.562 CB 1.594 17 residues pruned to eliminate duplicates Z: 100 61.301 2.260 0.837 0.578 0.889 0.636 CB 1.549 100 residues pruned to eliminate duplicates Z: 17 16.661 1.999 0.674 0.383 0.875 0.500 CB 1.612 17 residues pruned to eliminate duplicates Z: 66 45.578 2.198 0.676 0.613 0.908 0.631 CB 1.519 66 residues pruned to eliminate duplicates Z: 16 18.712 2.157 0.672 0.477 0.933 0.667 CB 1.469 16 residues pruned to eliminate duplicates Z: 18 17.913 2.127 0.737 0.414 0.824 0.588 CB 1.562 18 residues pruned to eliminate duplicates Z: 17 20.641 2.190 0.642 0.501 0.875 0.750 CB 1.639 17 residues pruned to eliminate duplicates Z: 75 53.264 2.262 0.697 0.591 0.946 0.676 CB 1.562 75 residues pruned to eliminate duplicates Z: 19 17.077 2.071 0.655 0.391 0.833 0.556 CB 1.582 19 residues pruned to eliminate duplicates Z: 78 52.391 2.203 0.756 0.567 0.948 0.688 CB 1.526 78 residues pruned to eliminate duplicates Z: 14 12.709 2.029 0.042 0.756 1.000 0.846 CB 1.327 14 residues pruned to eliminate duplicates Z: 131 65.248 2.262 0.729 0.581 0.892 0.623 CB 1.517 131 residues pruned to eliminate duplicates Z: 61 48.826 2.282 0.717 0.625 0.917 0.667 CB 1.560 61 residues pruned to eliminate duplicates Z: 60 51.830 2.296 0.734 0.639 0.949 0.763 CB 1.568 60 residues pruned to eliminate duplicates Z: 61 52.050 2.276 0.771 0.609 0.950 0.700 CB 1.582 61 residues pruned to eliminate duplicates Z: 38 39.386 2.329 0.590 0.639 0.919 0.730 CB 1.671 38 residues pruned to eliminate duplicates Z: 62 46.634 2.248 0.644 0.598 0.934 0.656 CB 1.574 62 residues pruned to eliminate duplicates Z: 59 47.570 2.244 0.675 0.629 0.983 0.690 CB 1.498 59 residues pruned to eliminate duplicates Z: 61 50.324 2.238 0.744 0.602 0.950 0.733 CB 1.590 61 residues pruned to eliminate duplicates Z: 41 38.986 2.268 0.664 0.653 0.900 0.775 CB 1.574 41 residues pruned to eliminate duplicates Z: 41 37.129 2.266 0.519 0.619 0.950 0.675 CB 1.604 41 residues pruned to eliminate duplicates Z: 38 36.540 2.264 0.594 0.624 0.919 0.730 CB 1.612 38 residues pruned to eliminate duplicates Z: 48 44.010 2.280 0.705 0.588 0.936 0.660 CB 1.621 48 residues pruned to eliminate duplicates Z: 45 39.991 2.237 0.723 0.576 0.886 0.727 CB 1.640 45 residues pruned to eliminate duplicates Z: 40 42.434 2.261 0.749 0.617 0.923 0.769 CB 1.667 40 residues pruned to eliminate duplicates Z: 47 36.044 2.159 0.599 0.587 0.935 0.696 CB 1.515 47 residues pruned to eliminate duplicates Z: 42 39.780 2.275 0.678 0.597 0.902 0.610 CB 1.644 42 residues pruned to eliminate duplicates Z: 36 49.385 2.338 0.772 0.675 1.000 0.829 CB 1.715 36 residues pruned to eliminate duplicates Z: 44 40.298 2.191 0.677 0.616 0.953 0.698 CB 1.572 44 residues pruned to eliminate duplicates Z: 59 53.097 2.305 0.771 0.638 0.948 0.724 CB 1.583 59 residues pruned to eliminate duplicates Z: 6 8.446 1.773 1.018 0.350 1.000 0.800 N 1.243 6 residues pruned to eliminate duplicates Z: 38 44.516 2.296 0.765 0.624 0.973 0.757 CB 1.650 38 residues pruned to eliminate duplicates Z: 21 30.859 2.257 0.833 0.664 0.900 0.850 CB 1.592 21 residues pruned to eliminate duplicates Z: 38 39.734 2.225 0.706 0.623 0.973 0.703 CB 1.576 38 residues pruned to eliminate duplicates Z: 37 45.821 2.335 0.737 0.662 0.972 0.806 CB 1.667 37 residues pruned to eliminate duplicates Z: 62 54.273 2.259 0.849 0.631 0.934 0.705 CB 1.574 62 residues pruned to eliminate duplicates Z: 53 42.249 2.221 0.715 0.586 0.923 0.596 CB 1.535 53 residues pruned to eliminate duplicates Z: 37 43.071 2.290 0.746 0.612 0.972 0.639 CB 1.661 37 residues pruned to eliminate duplicates Z: 22 31.787 2.215 0.967 0.565 0.857 0.714 CB 1.743 22 residues pruned to eliminate duplicates Z: 61 55.389 2.274 0.833 0.618 0.967 0.650 CB 1.588 61 residues pruned to eliminate duplicates Z: 38 39.074 2.265 0.660 0.630 0.946 0.757 CB 1.598 38 residues pruned to eliminate duplicates Z: 61 50.941 2.275 0.757 0.613 0.950 0.717 CB 1.556 61 residues pruned to eliminate duplicates Z: 65 50.036 2.168 0.884 0.592 0.938 0.594 CB 1.496 65 residues pruned to eliminate duplicates Z: 61 53.217 2.286 0.768 0.610 0.967 0.700 CB 1.584 61 residues pruned to eliminate duplicates Z: 58 52.311 2.310 0.812 0.650 0.930 0.702 CB 1.548 58 residues pruned to eliminate duplicates Z: 28 36.439 2.245 0.871 0.569 0.926 0.667 CB 1.686 28 residues pruned to eliminate duplicates Z: 42 38.789 2.228 0.702 0.591 0.951 0.732 CB 1.539 42 residues pruned to eliminate duplicates Z: 61 49.061 2.237 0.835 0.580 0.917 0.633 CB 1.559 61 residues pruned to eliminate duplicates Z: 25 30.582 2.125 1.044 0.585 0.958 0.667 CB 1.383 25 residues pruned to eliminate duplicates Z: 60 54.346 2.292 0.840 0.617 0.949 0.746 CB 1.582 60 residues pruned to eliminate duplicates Z: 26 24.643 2.051 0.915 0.580 0.960 0.600 CB 1.209 26 residues pruned to eliminate duplicates Z: 17 24.665 2.016 0.955 0.770 1.000 0.562 CB 1.232 17 residues pruned to eliminate duplicates Z: 58 50.477 2.259 0.790 0.601 0.965 0.614 CB 1.556 58 residues pruned to eliminate duplicates Z: 23 28.465 2.210 0.750 0.612 1.000 0.591 CB 1.412 23 residues pruned to eliminate duplicates Z: 58 50.411 2.237 0.840 0.603 0.965 0.614 CB 1.524 58 residues pruned to eliminate duplicates Z: 46 40.219 2.211 0.811 0.542 0.911 0.600 CB 1.576 46 residues pruned to eliminate duplicates Z: 46 46.173 2.239 0.872 0.559 0.956 0.689 CB 1.624 46 residues pruned to eliminate duplicates Z: 58 54.385 2.265 0.872 0.606 0.965 0.632 CB 1.592 58 residues pruned to eliminate duplicates Z: 24 32.912 2.231 0.938 0.601 0.957 0.696 CB 1.507 24 residues pruned to eliminate duplicates Z: 60 54.624 2.272 0.870 0.627 0.983 0.661 CB 1.510 60 residues pruned to eliminate duplicates Z: 60 53.411 2.274 0.779 0.618 0.983 0.780 CB 1.564 60 residues pruned to eliminate duplicates Z: 58 49.535 2.254 0.776 0.602 0.947 0.684 CB 1.570 58 residues pruned to eliminate duplicates Z: 17 29.282 2.281 0.874 0.655 1.000 0.750 CB 1.483 18 residues pruned to eliminate duplicates Z: 14 29.565 2.178 1.040 0.894 1.000 0.923 CB 1.324 14 residues pruned to eliminate duplicates Z: 59 51.095 2.226 0.855 0.583 0.966 0.759 CB 1.554 59 residues pruned to eliminate duplicates Z: 61 57.983 2.272 0.860 0.638 0.983 0.700 CB 1.583 61 residues pruned to eliminate duplicates 256 residues left after pruning, divided into chains as follows: A: 124 B: 132 CC for partial structure against native data = 39.50 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.424, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.485, Connect. = 0.780 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.813 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.816 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.818 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.822 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.823 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.824 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.824 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1672 peaks > 0.5 sigma used to seed fragment search Space for about 322 unique residues taking solvent into account 349 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 35.747 2.499 0.517 0.922 0.882 0.824 CB 1.824 B: 14 36.948 2.277 0.868 0.834 1.000 0.692 CA 1.806 C: 14 38.234 2.276 0.883 0.864 1.000 0.846 CB 1.814 14 residues pruned to eliminate duplicates D: 19 39.863 2.397 0.699 0.910 1.000 0.944 CB 1.636 E: 18 43.292 2.501 0.671 0.946 1.000 0.941 CB 1.737 18 residues pruned to eliminate duplicates F: 19 41.892 2.375 0.865 0.928 1.000 0.889 CB 1.561 19 residues pruned to eliminate duplicates G: 19 53.245 2.371 1.056 0.895 1.000 0.556 CA 1.845 18 residues pruned to eliminate duplicates H: 12 26.458 2.186 0.600 0.907 1.000 0.909 CB 1.622 I: 38 42.575 2.279 0.752 0.636 0.946 0.703 CB 1.631 12 residues pruned to eliminate duplicates J: 18 44.942 2.496 0.771 0.936 1.000 0.882 CB 1.717 18 residues pruned to eliminate duplicates K: 13 20.192 2.042 0.590 0.832 0.917 0.833 CB 1.471 13 residues pruned to eliminate duplicates L: 41 43.795 2.291 0.745 0.616 0.950 0.750 CB 1.633 M: 19 33.978 2.386 0.501 0.908 1.000 0.889 CB 1.588 19 residues pruned to eliminate duplicates N: 64 46.810 2.231 0.914 0.623 0.857 0.540 CB 1.435 19 residues pruned to eliminate duplicates O: 15 16.849 2.095 0.628 0.539 0.857 0.429 CB 1.482 P: 19 35.394 2.432 0.496 0.901 0.944 0.611 CB 1.734 19 residues pruned to eliminate duplicates Q: 12 19.047 2.139 0.460 0.813 0.909 0.727 CB 1.540 12 residues pruned to eliminate duplicates R: 30 23.641 2.174 0.550 0.572 0.897 0.655 CB 1.356 S: 19 39.064 2.470 0.431 0.921 1.000 0.778 CB 1.833 19 residues pruned to eliminate duplicates T: 13 35.037 2.398 0.845 0.914 0.917 0.917 CB 1.764 13 residues pruned to eliminate duplicates U: 19 41.575 2.384 0.855 0.912 1.000 0.944 CB 1.569 19 residues pruned to eliminate duplicates V: 61 50.987 2.281 0.715 0.624 0.933 0.750 CB 1.604 41 residues pruned to eliminate duplicates W: 18 48.361 2.532 0.711 0.945 1.000 0.824 CB 1.874 18 residues pruned to eliminate duplicates X: 12 27.172 2.131 0.738 0.916 1.000 0.727 CB 1.562 12 residues pruned to eliminate duplicates Y: 28 17.240 2.050 0.564 0.483 0.852 0.556 CB 1.236 28 residues pruned to eliminate duplicates Z: 12 27.315 2.225 0.694 0.887 0.909 0.818 CB 1.733 12 residues pruned to eliminate duplicates Z: 14 28.457 2.182 0.761 0.925 1.000 0.923 CB 1.442 14 residues pruned to eliminate duplicates Z: 12 25.835 2.250 0.623 0.852 0.909 0.636 CB 1.736 15 residues pruned to eliminate duplicates Z: 18 43.649 2.498 0.744 0.941 1.000 0.824 CB 1.686 18 residues pruned to eliminate duplicates Z: 48 44.136 2.262 0.791 0.596 0.936 0.681 CB 1.549 41 residues pruned to eliminate duplicates Z: 19 34.451 2.400 0.451 0.930 0.944 0.833 CA 1.727 19 residues pruned to eliminate duplicates Z: 26 23.114 2.155 0.668 0.534 0.840 0.680 CB 1.481 26 residues pruned to eliminate duplicates Z: 37 45.737 2.287 0.792 0.657 0.972 0.750 CB 1.653 38 residues pruned to eliminate duplicates Z: 19 45.258 2.393 0.793 0.899 1.000 0.722 CB 1.777 19 residues pruned to eliminate duplicates Z: 42 44.606 2.277 0.789 0.597 0.951 0.756 CB 1.638 42 residues pruned to eliminate duplicates Z: 18 46.019 2.500 0.676 0.916 1.000 0.882 CA 1.881 18 residues pruned to eliminate duplicates Z: 10 13.434 2.251 0.772 0.423 0.889 0.444 CB 1.369 Z: 25 28.311 2.188 0.729 0.618 0.875 0.583 CB 1.561 19 residues pruned to eliminate duplicates Z: 13 28.003 2.124 0.645 0.894 1.000 0.833 CB 1.659 13 residues pruned to eliminate duplicates Z: 19 46.561 2.457 0.775 0.937 1.000 0.833 CB 1.751 19 residues pruned to eliminate duplicates Z: 12 32.018 2.100 1.073 0.898 1.000 0.727 CB 1.585 12 residues pruned to eliminate duplicates Z: 18 46.306 2.330 0.912 0.942 1.000 0.765 CA 1.748 18 residues pruned to eliminate duplicates Z: 17 48.555 2.537 0.923 0.925 0.938 0.875 CB 1.863 17 residues pruned to eliminate duplicates Z: 11 23.360 2.256 0.255 0.923 1.000 0.900 CB 1.835 11 residues pruned to eliminate duplicates Z: 19 49.055 2.401 0.981 0.916 1.000 0.778 CB 1.717 19 residues pruned to eliminate duplicates Z: 21 34.832 2.340 0.693 0.809 0.900 0.750 CB 1.669 21 residues pruned to eliminate duplicates Z: 19 47.285 2.434 0.986 0.888 0.944 0.833 CB 1.758 19 residues pruned to eliminate duplicates Z: 13 29.743 2.322 0.891 0.886 1.000 0.917 CB 1.411 13 residues pruned to eliminate duplicates Z: 14 28.304 2.008 0.712 0.859 1.000 0.769 CB 1.681 13 residues pruned to eliminate duplicates Z: 17 45.509 2.517 0.787 0.949 0.938 0.875 CB 1.862 17 residues pruned to eliminate duplicates Z: 18 49.334 2.495 0.930 0.945 1.000 1.000 CB 1.720 25 residues pruned to eliminate duplicates Z: 38 42.762 2.301 0.645 0.644 0.973 0.838 CB 1.669 38 residues pruned to eliminate duplicates Z: 12 28.106 2.217 0.801 0.914 0.909 0.727 CB 1.651 12 residues pruned to eliminate duplicates Z: 14 36.662 2.244 0.829 0.845 1.000 0.923 CA 1.841 20 residues pruned to eliminate duplicates Z: 13 20.271 2.014 0.397 0.876 0.917 0.833 CB 1.649 13 residues pruned to eliminate duplicates Z: 12 24.409 2.199 0.634 0.891 0.909 0.818 CA 1.620 12 residues pruned to eliminate duplicates Z: 11 23.592 2.322 0.286 0.915 1.000 1.000 CA 1.765 11 residues pruned to eliminate duplicates Z: 13 32.299 2.326 0.995 0.877 1.000 0.667 CB 1.458 16 residues pruned to eliminate duplicates Z: 13 26.725 2.009 0.803 0.895 1.000 0.750 CA 1.526 13 residues pruned to eliminate duplicates Z: 13 31.368 2.343 0.795 0.912 1.000 0.917 CB 1.525 13 residues pruned to eliminate duplicates Z: 12 17.833 2.154 0.305 0.909 0.909 0.818 CA 1.493 12 residues pruned to eliminate duplicates Z: 53 31.120 2.146 0.390 0.596 0.942 0.769 CB 1.400 56 residues pruned to eliminate duplicates Z: 12 21.504 2.192 0.519 0.896 0.909 0.727 CA 1.534 12 residues pruned to eliminate duplicates Z: 12 20.065 2.106 0.574 0.822 1.000 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 28 22.202 2.094 0.572 0.585 0.852 0.556 CB 1.405 28 residues pruned to eliminate duplicates Z: 14 14.079 1.968 0.288 0.825 0.923 0.615 CB 1.259 14 residues pruned to eliminate duplicates Z: 56 48.387 2.332 1.027 0.606 0.891 0.545 CB 1.400 52 residues pruned to eliminate duplicates Z: 14 38.391 2.278 0.962 0.875 1.000 0.923 CB 1.732 14 residues pruned to eliminate duplicates Z: 12 23.603 2.142 0.414 0.838 1.000 0.636 CB 1.756 12 residues pruned to eliminate duplicates Z: 19 49.222 2.432 0.921 0.891 1.000 0.833 CB 1.785 19 residues pruned to eliminate duplicates Z: 13 21.868 1.968 0.609 0.900 1.000 0.917 CA 1.424 13 residues pruned to eliminate duplicates Z: 15 24.472 2.123 0.689 0.787 0.929 0.786 CB 1.527 14 residues pruned to eliminate duplicates Z: 14 17.572 2.068 0.336 0.830 1.000 0.923 CB 1.326 14 residues pruned to eliminate duplicates Z: 64 45.019 2.226 0.834 0.631 0.873 0.540 CB 1.406 57 residues pruned to eliminate duplicates Z: 14 37.860 2.227 0.889 0.868 1.000 0.692 CA 1.824 15 residues pruned to eliminate duplicates Z: 12 26.870 2.243 0.651 0.875 0.909 0.727 CB 1.750 12 residues pruned to eliminate duplicates Z: 75 47.740 2.257 0.737 0.604 0.878 0.662 CB 1.460 75 residues pruned to eliminate duplicates Z: 12 24.352 2.205 0.719 0.898 0.909 0.727 CA 1.524 12 residues pruned to eliminate duplicates Z: 29 25.646 2.151 0.677 0.597 0.893 0.643 CB 1.372 29 residues pruned to eliminate duplicates Z: 14 22.278 2.087 0.482 0.793 1.000 0.769 CB 1.545 14 residues pruned to eliminate duplicates Z: 14 36.514 2.249 0.839 0.891 1.000 0.846 CB 1.761 14 residues pruned to eliminate duplicates Z: 46 40.638 2.353 0.642 0.571 0.911 0.600 CB 1.608 46 residues pruned to eliminate duplicates Z: 12 20.275 2.043 0.318 0.896 0.909 0.818 CA 1.790 12 residues pruned to eliminate duplicates Z: 69 41.178 2.202 0.624 0.551 0.897 0.603 CB 1.481 69 residues pruned to eliminate duplicates Z: 37 24.852 2.112 0.544 0.550 0.889 0.639 CB 1.362 37 residues pruned to eliminate duplicates Z: 14 36.188 2.219 0.961 0.858 1.000 0.769 CB 1.698 14 residues pruned to eliminate duplicates Z: 6 12.886 2.296 0.798 0.544 1.000 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 44 38.557 2.247 0.769 0.514 0.884 0.628 CB 1.651 27 residues pruned to eliminate duplicates Z: 14 15.678 2.058 0.402 0.775 0.923 0.615 CB 1.281 14 residues pruned to eliminate duplicates Z: 99 57.778 2.246 0.691 0.610 0.918 0.684 CB 1.507 99 residues pruned to eliminate duplicates Z: 13 16.120 2.198 0.231 0.875 0.917 0.833 CB 1.365 13 residues pruned to eliminate duplicates Z: 12 16.355 1.990 0.497 0.828 0.909 0.545 CB 1.371 12 residues pruned to eliminate duplicates Z: 13 17.863 2.124 0.272 0.854 1.000 0.583 CB 1.409 13 residues pruned to eliminate duplicates Z: 17 32.299 2.506 0.282 0.951 1.000 1.000 CB 1.731 17 residues pruned to eliminate duplicates Z: 36 40.007 2.286 1.021 0.638 0.857 0.743 CB 1.500 36 residues pruned to eliminate duplicates Z: 13 21.076 2.250 0.450 0.891 1.000 0.917 CB 1.340 13 residues pruned to eliminate duplicates Z: 20 13.356 1.919 0.739 0.356 0.789 0.526 CB 1.358 20 residues pruned to eliminate duplicates Z: 14 31.349 2.233 0.628 0.859 1.000 0.692 CB 1.760 14 residues pruned to eliminate duplicates Z: 18 49.575 2.499 0.917 0.942 1.000 0.941 CB 1.740 18 residues pruned to eliminate duplicates Z: 12 16.821 2.007 0.435 0.810 1.000 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 7 15.197 1.987 0.986 0.691 1.000 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 15 14.407 1.944 0.160 0.901 1.000 0.786 CB 1.219 15 residues pruned to eliminate duplicates Z: 92 54.724 2.247 0.876 0.584 0.890 0.626 CB 1.410 92 residues pruned to eliminate duplicates Z: 14 15.643 2.072 0.136 0.880 1.000 0.846 CB 1.335 14 residues pruned to eliminate duplicates Z: 14 23.307 2.146 0.756 0.894 1.000 0.923 CB 1.231 14 residues pruned to eliminate duplicates Z: 42 42.413 2.231 0.723 0.624 0.951 0.683 CB 1.612 42 residues pruned to eliminate duplicates Z: 14 36.590 2.272 0.836 0.887 1.000 0.923 CB 1.753 14 residues pruned to eliminate duplicates Z: 14 20.258 1.960 0.242 0.840 1.000 0.846 CA 1.722 14 residues pruned to eliminate duplicates Z: 12 16.339 2.107 0.443 0.818 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 126 65.679 2.258 0.740 0.610 0.896 0.648 CB 1.504 126 residues pruned to eliminate duplicates Z: 13 28.895 2.296 0.754 0.897 1.000 1.000 CB 1.482 13 residues pruned to eliminate duplicates Z: 73 42.918 2.221 0.573 0.545 0.903 0.653 CB 1.535 73 residues pruned to eliminate duplicates Z: 14 31.350 2.215 0.985 0.906 1.000 1.000 CB 1.407 14 residues pruned to eliminate duplicates Z: 14 18.654 2.102 0.498 0.826 0.923 0.846 CB 1.343 14 residues pruned to eliminate duplicates Z: 15 15.427 2.044 0.655 0.542 0.786 0.643 CB 1.489 15 residues pruned to eliminate duplicates Z: 28 18.782 1.919 0.600 0.395 0.926 0.593 CB 1.421 28 residues pruned to eliminate duplicates Z: 6 7.177 1.519 0.750 0.703 1.000 0.600 N 1.004 6 residues pruned to eliminate duplicates Z: 13 18.810 2.161 0.458 0.849 0.917 0.500 CB 1.394 13 residues pruned to eliminate duplicates Z: 15 17.294 1.945 0.384 0.866 1.000 0.786 CB 1.257 15 residues pruned to eliminate duplicates Z: 16 13.627 2.207 0.367 0.418 0.867 0.533 CB 1.466 16 residues pruned to eliminate duplicates Z: 21 16.894 1.940 0.470 0.589 0.850 0.800 CB 1.431 21 residues pruned to eliminate duplicates Z: 15 15.833 1.968 0.309 0.796 1.000 0.786 CB 1.267 15 residues pruned to eliminate duplicates Z: 6 10.271 1.931 0.841 0.700 1.000 0.400 CB 1.076 6 residues pruned to eliminate duplicates Z: 13 28.112 2.159 0.497 0.861 1.000 0.833 CB 1.845 13 residues pruned to eliminate duplicates Z: 6 8.638 2.127 0.248 0.560 1.000 0.600 CA 1.372 6 residues pruned to eliminate duplicates Z: 15 15.327 1.972 0.242 0.855 1.000 0.786 CB 1.234 15 residues pruned to eliminate duplicates Z: 14 17.759 2.127 0.323 0.845 1.000 0.846 CB 1.300 14 residues pruned to eliminate duplicates Z: 28 36.541 2.285 0.839 0.570 0.963 0.815 CB 1.625 28 residues pruned to eliminate duplicates Z: 35 46.884 2.353 0.962 0.688 0.912 0.588 CB 1.608 35 residues pruned to eliminate duplicates Z: 12 20.154 2.166 0.413 0.892 0.909 0.636 CA 1.568 12 residues pruned to eliminate duplicates Z: 63 43.176 2.254 0.736 0.557 0.871 0.581 CB 1.522 41 residues pruned to eliminate duplicates Z: 14 40.525 2.277 0.949 0.885 1.000 0.923 CA 1.829 14 residues pruned to eliminate duplicates Z: 38 37.420 2.171 0.824 0.650 0.919 0.730 CB 1.470 35 residues pruned to eliminate duplicates Z: 12 28.564 2.160 0.709 0.922 1.000 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 9 11.901 1.925 0.454 0.876 0.875 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 23 29.376 2.282 0.751 0.641 0.864 0.591 CB 1.591 23 residues pruned to eliminate duplicates Z: 50 41.440 2.183 0.878 0.697 0.898 0.551 CB 1.343 50 residues pruned to eliminate duplicates Z: 6 10.079 2.135 0.427 0.565 0.800 0.600 C 1.736 6 residues pruned to eliminate duplicates Z: 45 41.786 2.334 0.974 0.587 0.886 0.568 CB 1.419 45 residues pruned to eliminate duplicates Z: 40 43.396 2.315 0.703 0.650 0.949 0.744 CB 1.616 40 residues pruned to eliminate duplicates Z: 20 32.398 2.359 0.418 0.877 1.000 0.789 CB 1.613 20 residues pruned to eliminate duplicates Z: 18 63.929 2.483 1.196 0.955 1.000 0.706 CB 1.953 18 residues pruned to eliminate duplicates Z: 15 21.418 2.106 0.720 0.789 0.929 0.714 CB 1.320 15 residues pruned to eliminate duplicates Z: 19 44.958 2.370 1.087 0.881 1.000 0.722 CB 1.551 19 residues pruned to eliminate duplicates Z: 14 16.017 2.018 0.164 0.891 1.000 0.923 CB 1.359 14 residues pruned to eliminate duplicates Z: 59 53.468 2.233 0.876 0.620 0.948 0.638 CB 1.578 59 residues pruned to eliminate duplicates Z: 17 50.776 2.505 1.050 0.953 1.000 0.812 CB 1.701 17 residues pruned to eliminate duplicates Z: 11 10.520 1.931 0.308 0.837 0.900 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 18 52.768 2.479 1.057 0.948 1.000 0.941 CB 1.734 18 residues pruned to eliminate duplicates Z: 30 17.249 2.127 0.440 0.568 0.828 0.483 CB 1.184 30 residues pruned to eliminate duplicates Z: 13 16.650 2.218 0.260 0.794 1.000 0.667 CB 1.329 13 residues pruned to eliminate duplicates Z: 11 12.911 2.026 0.529 0.344 0.900 0.700 C 1.734 11 residues pruned to eliminate duplicates Z: 37 45.194 2.336 1.022 0.629 0.861 0.611 CB 1.640 37 residues pruned to eliminate duplicates Z: 19 31.031 2.424 0.271 0.920 0.944 0.833 CA 1.770 19 residues pruned to eliminate duplicates Z: 31 43.549 2.259 1.000 0.680 0.900 0.767 CB 1.657 31 residues pruned to eliminate duplicates Z: 6 7.450 1.706 0.125 0.819 1.000 0.800 CA 1.317 6 residues pruned to eliminate duplicates Z: 19 46.688 2.311 1.197 0.937 0.944 0.667 CB 1.596 19 residues pruned to eliminate duplicates Z: 12 21.577 2.188 0.284 0.909 1.000 0.818 CA 1.643 12 residues pruned to eliminate duplicates Z: 78 46.197 2.244 0.727 0.604 0.857 0.597 CB 1.435 78 residues pruned to eliminate duplicates Z: 15 15.948 2.003 0.588 0.527 0.857 0.643 CB 1.523 14 residues pruned to eliminate duplicates Z: 14 37.214 2.270 0.821 0.848 1.000 0.923 CB 1.853 14 residues pruned to eliminate duplicates Z: 15 19.964 2.280 0.594 0.464 1.000 0.643 CB 1.523 15 residues pruned to eliminate duplicates Z: 13 14.711 2.141 0.287 0.824 0.833 0.833 CB 1.396 13 residues pruned to eliminate duplicates Z: 12 22.725 2.107 0.554 0.913 1.000 0.727 CB 1.481 12 residues pruned to eliminate duplicates Z: 19 36.168 2.363 0.587 0.895 1.000 0.833 CB 1.628 19 residues pruned to eliminate duplicates Z: 9 13.544 2.171 0.764 0.507 1.000 0.625 CB 1.242 9 residues pruned to eliminate duplicates Z: 6 9.155 1.887 0.588 0.729 0.800 0.800 CA 1.390 6 residues pruned to eliminate duplicates Z: 18 41.899 2.439 0.730 0.938 1.000 0.941 CB 1.675 18 residues pruned to eliminate duplicates Z: 12 16.269 2.095 0.161 0.864 1.000 0.818 CB 1.479 12 residues pruned to eliminate duplicates Z: 12 27.551 2.177 0.661 0.935 1.000 0.909 CA 1.601 12 residues pruned to eliminate duplicates Z: 19 27.941 2.221 0.465 0.928 0.944 0.778 CB 1.500 19 residues pruned to eliminate duplicates Z: 73 42.885 2.234 0.638 0.545 0.875 0.569 CB 1.510 73 residues pruned to eliminate duplicates Z: 12 30.508 2.172 0.842 0.938 1.000 0.818 CB 1.598 12 residues pruned to eliminate duplicates Z: 7 2.228 1.747 0.188 0.083 0.667 0.500 CB 1.127 Z: 12 18.763 2.035 0.282 0.922 1.000 1.000 CB 1.526 12 residues pruned to eliminate duplicates Z: 13 31.525 2.320 0.984 0.902 1.000 0.833 CB 1.410 13 residues pruned to eliminate duplicates Z: 12 26.161 2.171 0.549 0.933 1.000 0.909 CA 1.637 12 residues pruned to eliminate duplicates Z: 12 27.023 2.133 0.949 0.933 0.909 0.364 CB 1.505 12 residues pruned to eliminate duplicates Z: 59 52.549 2.245 0.866 0.602 0.966 0.638 CB 1.548 59 residues pruned to eliminate duplicates Z: 42 31.192 2.173 0.606 0.530 0.902 0.610 CB 1.502 42 residues pruned to eliminate duplicates Z: 14 22.629 2.121 0.736 0.860 1.000 0.769 CB 1.253 14 residues pruned to eliminate duplicates Z: 12 15.870 2.204 0.100 0.823 1.000 0.818 CB 1.491 12 residues pruned to eliminate duplicates Z: 14 31.299 2.199 1.217 0.914 1.000 0.769 CB 1.259 14 residues pruned to eliminate duplicates Z: 20 19.081 1.707 0.426 0.800 1.000 0.579 CB 1.383 20 residues pruned to eliminate duplicates Z: 15 22.756 2.069 0.835 0.780 0.929 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 62 43.358 2.267 0.773 0.591 0.852 0.672 CB 1.485 62 residues pruned to eliminate duplicates Z: 13 32.973 2.327 0.899 0.889 1.000 0.917 CB 1.550 13 residues pruned to eliminate duplicates Z: 12 16.442 2.104 0.278 0.887 0.909 0.636 CA 1.462 12 residues pruned to eliminate duplicates Z: 12 25.428 2.227 0.549 0.885 0.909 0.727 CB 1.766 12 residues pruned to eliminate duplicates Z: 6 2.953 1.343 0.283 0.694 0.600 0.400 O 1.070 6 residues pruned to eliminate duplicates Z: 27 31.451 2.273 0.827 0.529 0.923 0.577 CB 1.563 27 residues pruned to eliminate duplicates Z: 48 43.773 2.279 0.791 0.586 0.915 0.723 CB 1.575 48 residues pruned to eliminate duplicates Z: 12 14.622 1.986 0.736 0.546 0.909 0.727 CB 1.345 12 residues pruned to eliminate duplicates Z: 10 14.874 1.985 0.687 0.527 1.000 0.778 CB 1.442 10 residues pruned to eliminate duplicates Z: 18 16.626 2.029 0.533 0.450 1.000 0.706 CB 1.365 19 residues pruned to eliminate duplicates Z: 12 19.846 2.209 0.363 0.848 1.000 0.818 CB 1.474 12 residues pruned to eliminate duplicates Z: 74 42.968 2.188 0.685 0.559 0.863 0.630 CB 1.493 63 residues pruned to eliminate duplicates Z: 86 51.404 2.250 0.648 0.573 0.882 0.659 CB 1.588 86 residues pruned to eliminate duplicates Z: 11 12.485 1.892 0.298 0.843 0.900 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 61 49.789 2.281 0.754 0.631 0.933 0.650 CB 1.521 61 residues pruned to eliminate duplicates Z: 7 9.788 1.942 0.615 0.317 1.000 0.833 N 1.560 7 residues pruned to eliminate duplicates Z: 43 45.181 2.312 1.001 0.643 0.905 0.714 CB 1.457 43 residues pruned to eliminate duplicates Z: 12 19.066 2.130 0.459 0.845 0.818 0.545 CB 1.681 12 residues pruned to eliminate duplicates Z: 13 33.474 2.278 1.020 0.916 1.000 0.917 CB 1.484 13 residues pruned to eliminate duplicates Z: 40 44.501 2.348 1.081 0.671 0.846 0.641 CB 1.471 40 residues pruned to eliminate duplicates Z: 42 41.076 2.207 0.726 0.601 0.951 0.683 CB 1.608 42 residues pruned to eliminate duplicates Z: 15 26.656 2.107 0.848 0.819 1.000 0.786 CB 1.387 15 residues pruned to eliminate duplicates Z: 101 55.364 2.271 0.824 0.553 0.860 0.640 CB 1.477 101 residues pruned to eliminate duplicates Z: 27 22.203 2.041 0.602 0.577 0.885 0.500 CB 1.397 27 residues pruned to eliminate duplicates Z: 10 11.800 2.047 0.431 0.757 0.889 0.444 CB 1.202 10 residues pruned to eliminate duplicates Z: 6 10.560 1.756 0.339 0.814 1.000 0.800 CA 1.528 Z: 24 37.694 2.272 0.832 0.647 0.957 0.783 CB 1.722 24 residues pruned to eliminate duplicates Z: 11 25.884 2.184 0.544 0.900 1.000 0.900 CB 1.733 11 residues pruned to eliminate duplicates Z: 12 26.568 2.077 0.643 0.887 1.000 0.636 CB 1.692 12 residues pruned to eliminate duplicates Z: 12 12.260 2.041 0.361 0.716 0.727 0.545 CB 1.505 12 residues pruned to eliminate duplicates Z: 18 17.131 2.104 0.545 0.447 0.882 0.647 CB 1.530 18 residues pruned to eliminate duplicates Z: 56 43.090 2.248 0.654 0.567 0.945 0.691 CB 1.548 56 residues pruned to eliminate duplicates Z: 82 46.071 2.165 0.633 0.544 0.914 0.642 CB 1.517 82 residues pruned to eliminate duplicates 7 1.446 1.331 0.254 0.387 0.833 0.333 N 0.478 ? Z: 14 10.768 1.773 0.289 0.757 0.846 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 12 25.287 2.295 0.599 0.796 1.000 0.909 CB 1.604 12 residues pruned to eliminate duplicates Z: 14 18.114 2.253 0.582 0.470 0.923 0.615 CB 1.574 14 residues pruned to eliminate duplicates Z: 12 21.450 1.863 0.837 0.925 1.000 0.636 CB 1.326 12 residues pruned to eliminate duplicates Z: 13 14.159 1.853 0.265 0.860 1.000 0.583 CA 1.283 13 residues pruned to eliminate duplicates Z: 39 33.255 2.191 0.604 0.502 0.947 0.658 CB 1.617 39 residues pruned to eliminate duplicates Z: 19 18.443 2.092 0.427 0.644 0.944 0.722 CB 1.348 19 residues pruned to eliminate duplicates Z: 30 27.058 2.158 0.755 0.451 0.966 0.724 CB 1.445 30 residues pruned to eliminate duplicates Z: 15 25.291 2.205 0.829 0.642 0.857 0.714 CB 1.712 15 residues pruned to eliminate duplicates Z: 7 7.023 1.635 0.047 0.860 1.000 1.000 N 1.232 Z: 19 26.755 2.264 0.433 0.890 0.944 0.833 CB 1.480 19 residues pruned to eliminate duplicates Z: 110 57.111 2.270 0.707 0.570 0.890 0.633 CB 1.482 110 residues pruned to eliminate duplicates Z: 51 29.795 2.100 0.591 0.496 0.900 0.680 CB 1.407 51 residues pruned to eliminate duplicates Z: 14 31.231 2.160 1.029 0.899 1.000 0.846 CB 1.413 14 residues pruned to eliminate duplicates Z: 20 36.504 2.354 0.774 0.717 0.895 0.579 CB 1.842 20 residues pruned to eliminate duplicates Z: 19 51.047 2.412 1.158 0.938 0.944 0.833 CB 1.702 19 residues pruned to eliminate duplicates Z: 22 23.378 2.234 0.863 0.466 0.905 0.571 CB 1.402 22 residues pruned to eliminate duplicates Z: 19 34.714 2.371 0.407 0.896 1.000 0.778 CA 1.756 19 residues pruned to eliminate duplicates Z: 54 35.204 2.158 0.665 0.523 0.887 0.660 CB 1.483 54 residues pruned to eliminate duplicates Z: 13 23.717 2.369 0.596 0.631 0.917 0.583 CB 1.746 13 residues pruned to eliminate duplicates Z: 11 9.107 1.838 0.435 0.404 0.900 0.300 CB 1.341 11 residues pruned to eliminate duplicates Z: 10 12.859 2.003 0.636 0.756 1.000 0.667 CB 1.041 10 residues pruned to eliminate duplicates Z: 9 16.641 2.065 0.548 0.866 1.000 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 12 12.051 2.176 -0.020 0.822 0.909 0.818 CB 1.418 12 residues pruned to eliminate duplicates Z: 54 45.440 2.288 0.625 0.569 0.962 0.755 CB 1.631 54 residues pruned to eliminate duplicates Z: 10 28.081 2.134 1.364 0.819 1.000 1.000 CB 1.407 10 residues pruned to eliminate duplicates Z: 127 61.718 2.256 0.755 0.555 0.881 0.603 CB 1.494 63 residues pruned to eliminate duplicates Z: 14 13.760 2.005 0.152 0.823 1.000 0.769 CB 1.249 14 residues pruned to eliminate duplicates Z: 18 27.818 2.098 0.889 0.717 1.000 0.706 CB 1.399 18 residues pruned to eliminate duplicates Z: 7 5.865 1.743 1.392 0.628 0.833 0.667 CB 0.611 Z: 18 23.266 2.323 0.644 0.662 0.882 0.588 CB 1.441 18 residues pruned to eliminate duplicates Z: 13 14.613 1.986 0.629 0.651 0.917 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 58 50.835 2.229 0.849 0.608 0.965 0.702 CB 1.527 58 residues pruned to eliminate duplicates Z: 29 21.044 2.073 0.602 0.567 0.893 0.536 CB 1.257 29 residues pruned to eliminate duplicates Z: 27 26.325 2.088 0.786 0.557 0.846 0.692 CB 1.548 27 residues pruned to eliminate duplicates Z: 11 22.523 2.222 0.467 0.877 1.000 1.000 CB 1.587 11 residues pruned to eliminate duplicates Z: 14 30.445 2.170 1.164 0.823 0.923 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 12 35.164 2.364 0.783 0.878 1.000 1.000 CB 1.826 12 residues pruned to eliminate duplicates Z: 44 34.355 2.222 0.570 0.597 0.884 0.674 CB 1.549 44 residues pruned to eliminate duplicates Z: 95 54.979 2.232 0.681 0.547 0.904 0.691 CB 1.595 95 residues pruned to eliminate duplicates Z: 10 5.637 2.148 0.540 0.325 0.667 0.444 CB 1.033 10 residues pruned to eliminate duplicates Z: 16 16.398 2.104 0.448 0.489 0.933 0.867 CB 1.505 16 residues pruned to eliminate duplicates Z: 8 5.777 1.371 0.429 0.751 1.000 0.571 N 0.891 Z: 13 37.523 2.256 1.020 0.898 1.000 1.000 CB 1.700 13 residues pruned to eliminate duplicates Z: 43 33.362 2.191 0.728 0.585 0.857 0.571 CB 1.462 43 residues pruned to eliminate duplicates Z: 117 59.334 2.205 0.683 0.585 0.905 0.664 CB 1.512 117 residues pruned to eliminate duplicates Z: 33 34.778 2.287 0.560 0.580 0.938 0.781 CB 1.702 33 residues pruned to eliminate duplicates Z: 19 36.392 2.352 0.700 0.904 1.000 0.833 CB 1.528 19 residues pruned to eliminate duplicates Z: 11 11.654 1.953 0.881 0.310 0.900 0.500 CB 1.376 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 51 37.718 2.253 0.673 0.674 0.880 0.620 CB 1.370 51 residues pruned to eliminate duplicates Z: 50 40.390 2.288 0.735 0.687 0.878 0.673 CB 1.396 50 residues pruned to eliminate duplicates Z: 102 69.096 2.342 0.898 0.588 0.921 0.693 CB 1.543 73 residues pruned to eliminate duplicates Z: 19 42.115 2.397 0.825 0.916 1.000 0.778 CB 1.603 19 residues pruned to eliminate duplicates Z: 46 40.261 2.284 0.878 0.571 0.889 0.644 CB 1.469 46 residues pruned to eliminate duplicates Z: 59 41.765 2.287 0.744 0.611 0.897 0.672 CB 1.381 59 residues pruned to eliminate duplicates Z: 116 65.317 2.294 0.816 0.609 0.904 0.635 CB 1.458 116 residues pruned to eliminate duplicates Z: 61 43.277 2.260 0.856 0.592 0.850 0.567 CB 1.436 61 residues pruned to eliminate duplicates Z: 74 45.479 2.220 0.790 0.565 0.904 0.616 CB 1.390 74 residues pruned to eliminate duplicates Z: 61 45.730 2.302 0.757 0.607 0.900 0.617 CB 1.466 61 residues pruned to eliminate duplicates Z: 47 42.918 2.304 0.907 0.556 0.891 0.565 CB 1.530 47 residues pruned to eliminate duplicates Z: 75 42.962 2.230 0.826 0.559 0.878 0.541 CB 1.319 75 residues pruned to eliminate duplicates Z: 34 50.082 2.373 1.030 0.728 0.909 0.667 CB 1.622 34 residues pruned to eliminate duplicates Z: 60 45.454 2.293 0.814 0.610 0.898 0.559 CB 1.426 60 residues pruned to eliminate duplicates Z: 47 42.603 2.270 0.891 0.698 0.891 0.739 CB 1.370 47 residues pruned to eliminate duplicates Z: 51 47.391 2.275 0.863 0.681 0.900 0.640 CB 1.488 51 residues pruned to eliminate duplicates Z: 47 40.939 2.293 0.864 0.548 0.891 0.674 CB 1.512 47 residues pruned to eliminate duplicates Z: 35 46.657 2.415 1.011 0.691 0.882 0.706 CB 1.568 35 residues pruned to eliminate duplicates Z: 52 44.969 2.267 0.909 0.652 0.902 0.647 CB 1.400 52 residues pruned to eliminate duplicates Z: 35 44.732 2.331 1.031 0.684 0.882 0.735 CB 1.552 35 residues pruned to eliminate duplicates Z: 45 27.829 2.084 0.669 0.557 0.864 0.545 CB 1.321 45 residues pruned to eliminate duplicates Z: 69 52.812 2.302 0.996 0.550 0.912 0.603 CB 1.456 69 residues pruned to eliminate duplicates Z: 52 48.337 2.279 0.950 0.670 0.902 0.608 CB 1.443 52 residues pruned to eliminate duplicates Z: 37 41.456 2.385 1.045 0.646 0.833 0.694 CB 1.483 37 residues pruned to eliminate duplicates Z: 56 41.533 2.260 0.893 0.615 0.818 0.564 CB 1.435 56 residues pruned to eliminate duplicates Z: 26 17.217 2.006 0.511 0.551 0.880 0.600 CB 1.228 26 residues pruned to eliminate duplicates Z: 46 36.432 2.260 0.951 0.520 0.844 0.600 CB 1.430 46 residues pruned to eliminate duplicates Z: 40 45.295 2.379 1.131 0.618 0.872 0.487 CB 1.468 40 residues pruned to eliminate duplicates Z: 29 24.694 2.080 0.816 0.618 0.893 0.500 CB 1.238 29 residues pruned to eliminate duplicates Z: 57 47.212 2.326 0.974 0.627 0.839 0.571 CB 1.452 57 residues pruned to eliminate duplicates Z: 58 46.314 2.271 0.980 0.621 0.860 0.632 CB 1.416 58 residues pruned to eliminate duplicates Z: 30 24.844 2.096 0.766 0.601 0.862 0.586 CB 1.313 30 residues pruned to eliminate duplicates Z: 47 45.228 2.284 0.928 0.699 0.913 0.652 CB 1.384 47 residues pruned to eliminate duplicates Z: 49 46.538 2.281 0.924 0.723 0.875 0.646 CB 1.430 49 residues pruned to eliminate duplicates Z: 51 43.897 2.295 0.859 0.669 0.880 0.660 CB 1.414 51 residues pruned to eliminate duplicates Z: 23 15.774 2.048 0.529 0.532 0.773 0.409 CB 1.347 23 residues pruned to eliminate duplicates Z: 41 22.721 2.033 0.508 0.477 0.875 0.525 CB 1.370 41 residues pruned to eliminate duplicates Z: 12 17.870 2.112 0.368 0.851 1.000 0.455 CB 1.381 12 residues pruned to eliminate duplicates Z: 25 21.970 2.133 0.510 0.564 0.875 0.500 CB 1.496 25 residues pruned to eliminate duplicates Z: 128 68.679 2.284 0.801 0.584 0.898 0.606 CB 1.523 128 residues pruned to eliminate duplicates Z: 18 17.399 2.088 0.507 0.456 0.882 0.471 CB 1.591 18 residues pruned to eliminate duplicates Z: 63 47.259 2.254 0.787 0.607 0.887 0.613 CB 1.517 63 residues pruned to eliminate duplicates Z: 19 14.282 1.983 0.569 0.371 0.833 0.444 CB 1.490 19 residues pruned to eliminate duplicates Z: 17 19.869 2.112 0.601 0.482 0.938 0.500 CB 1.596 18 residues pruned to eliminate duplicates Z: 6 7.677 2.039 0.623 0.300 0.800 0.600 CA 1.621 Z: 7 11.348 2.006 0.652 0.531 1.000 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 20 13.517 1.933 0.705 0.374 0.842 0.526 CB 1.278 20 residues pruned to eliminate duplicates Z: 18 12.963 2.034 0.619 0.418 0.765 0.529 CB 1.360 18 residues pruned to eliminate duplicates Z: 59 43.331 2.261 0.819 0.626 0.897 0.655 CB 1.370 59 residues pruned to eliminate duplicates Z: 18 14.590 2.014 0.564 0.439 0.882 0.588 CB 1.357 18 residues pruned to eliminate duplicates Z: 16 11.755 1.980 0.506 0.550 0.867 0.467 CB 1.119 16 residues pruned to eliminate duplicates Z: 63 36.820 2.196 0.784 0.565 0.823 0.532 CB 1.363 63 residues pruned to eliminate duplicates Z: 17 15.772 2.152 0.601 0.387 0.875 0.500 CB 1.474 17 residues pruned to eliminate duplicates Z: 106 59.744 2.272 0.783 0.554 0.895 0.581 CB 1.526 106 residues pruned to eliminate duplicates Z: 77 47.878 2.250 0.605 0.554 0.934 0.684 CB 1.545 77 residues pruned to eliminate duplicates Z: 56 37.522 2.265 0.556 0.550 0.891 0.691 CB 1.535 56 residues pruned to eliminate duplicates Z: 40 36.992 2.278 0.454 0.623 0.974 0.744 CB 1.635 40 residues pruned to eliminate duplicates Z: 105 64.669 2.267 0.852 0.623 0.885 0.673 CB 1.522 70 residues pruned to eliminate duplicates Z: 14 22.815 1.984 0.403 0.835 1.000 0.846 CA 1.703 14 residues pruned to eliminate duplicates Z: 42 40.430 2.278 0.624 0.605 0.951 0.683 CB 1.623 42 residues pruned to eliminate duplicates Z: 39 43.561 2.214 0.740 0.605 0.974 0.579 CB 1.706 39 residues pruned to eliminate duplicates Z: 52 50.996 2.270 0.760 0.583 0.980 0.686 CB 1.684 52 residues pruned to eliminate duplicates Z: 46 43.892 2.295 0.735 0.556 0.956 0.644 CB 1.629 42 residues pruned to eliminate duplicates Z: 14 28.702 2.002 0.888 0.826 0.923 0.615 C 1.721 14 residues pruned to eliminate duplicates Z: 38 40.648 2.272 0.786 0.592 0.892 0.568 CB 1.691 38 residues pruned to eliminate duplicates Z: 59 56.927 2.335 0.875 0.620 0.914 0.776 CB 1.668 45 residues pruned to eliminate duplicates Z: 14 26.370 2.046 0.797 0.764 0.923 0.462 CB 1.706 14 residues pruned to eliminate duplicates Z: 16 25.657 2.000 0.712 0.718 1.000 0.533 CB 1.589 16 residues pruned to eliminate duplicates Z: 38 48.532 2.313 0.881 0.620 0.946 0.649 CB 1.731 38 residues pruned to eliminate duplicates Z: 38 38.939 2.241 0.739 0.593 0.946 0.730 CB 1.589 38 residues pruned to eliminate duplicates Z: 55 45.432 2.276 0.725 0.567 0.907 0.685 CB 1.627 55 residues pruned to eliminate duplicates Z: 77 51.490 2.273 0.753 0.571 0.882 0.618 CB 1.570 77 residues pruned to eliminate duplicates Z: 53 41.426 2.256 0.639 0.561 0.904 0.673 CB 1.620 53 residues pruned to eliminate duplicates Z: 62 46.060 2.270 0.725 0.578 0.902 0.656 CB 1.549 62 residues pruned to eliminate duplicates Z: 59 51.090 2.314 0.774 0.613 0.931 0.672 CB 1.578 59 residues pruned to eliminate duplicates Z: 55 37.853 2.175 0.655 0.530 0.889 0.704 CB 1.563 55 residues pruned to eliminate duplicates Z: 63 44.428 2.241 0.686 0.525 0.935 0.661 CB 1.557 63 residues pruned to eliminate duplicates Z: 39 30.530 2.203 0.491 0.559 0.921 0.737 CB 1.546 39 residues pruned to eliminate duplicates Z: 30 27.557 2.242 0.599 0.513 0.931 0.690 CB 1.514 30 residues pruned to eliminate duplicates Z: 74 50.675 2.262 0.677 0.593 0.932 0.699 CB 1.536 74 residues pruned to eliminate duplicates Z: 61 54.195 2.305 0.769 0.617 0.950 0.667 CB 1.616 61 residues pruned to eliminate duplicates Z: 23 33.034 2.210 0.945 0.558 0.955 0.773 CB 1.623 23 residues pruned to eliminate duplicates Z: 57 42.904 2.254 0.746 0.566 0.893 0.714 CB 1.530 57 residues pruned to eliminate duplicates Z: 50 37.798 2.203 0.647 0.578 0.918 0.592 CB 1.503 50 residues pruned to eliminate duplicates Z: 25 21.691 2.179 0.559 0.446 0.958 0.708 CB 1.437 25 residues pruned to eliminate duplicates Z: 61 52.108 2.260 0.882 0.573 0.950 0.667 CB 1.551 61 residues pruned to eliminate duplicates Z: 45 42.747 2.282 0.893 0.537 0.909 0.636 CB 1.582 44 residues pruned to eliminate duplicates Z: 6 5.793 1.676 0.495 0.381 1.000 0.800 C 1.174 Z: 15 30.635 2.356 0.793 0.772 0.929 0.857 CB 1.641 15 residues pruned to eliminate duplicates Z: 18 27.292 2.281 0.692 0.638 0.882 0.706 CB 1.709 18 residues pruned to eliminate duplicates Z: 48 48.090 2.309 0.963 0.608 0.915 0.702 CB 1.526 48 residues pruned to eliminate duplicates Z: 23 30.022 2.293 0.778 0.596 0.955 0.682 CB 1.501 23 residues pruned to eliminate duplicates Z: 75 51.892 2.237 0.758 0.564 0.919 0.622 CB 1.568 75 residues pruned to eliminate duplicates Z: 23 33.244 2.255 0.955 0.645 0.909 0.773 CB 1.544 23 residues pruned to eliminate duplicates Z: 25 33.910 2.244 0.960 0.621 0.917 0.708 CB 1.531 25 residues pruned to eliminate duplicates Z: 22 30.323 2.195 0.750 0.604 0.905 0.619 CB 1.725 22 residues pruned to eliminate duplicates Z: 25 30.397 2.283 0.739 0.599 0.958 0.667 CB 1.484 31 residues pruned to eliminate duplicates Z: 14 38.319 2.236 0.922 0.869 1.000 0.846 CA 1.806 14 residues pruned to eliminate duplicates Z: 16 23.247 2.196 0.650 0.725 0.867 0.867 CB 1.561 16 residues pruned to eliminate duplicates Z: 91 44.614 2.213 0.660 0.518 0.911 0.667 CB 1.379 25 residues pruned to eliminate duplicates Z: 13 33.820 2.284 0.959 0.781 1.000 0.750 CA 1.704 13 residues pruned to eliminate duplicates Z: 30 37.928 2.326 1.032 0.566 0.897 0.724 CB 1.559 30 residues pruned to eliminate duplicates Z: 83 47.008 2.249 0.653 0.498 0.915 0.646 CB 1.530 83 residues pruned to eliminate duplicates Z: 67 50.382 2.267 0.843 0.541 0.924 0.606 CB 1.543 67 residues pruned to eliminate duplicates Z: 9 11.076 2.350 0.744 0.325 0.875 0.375 CB 1.324 9 residues pruned to eliminate duplicates Z: 63 37.605 2.214 0.710 0.563 0.855 0.629 CB 1.389 63 residues pruned to eliminate duplicates Z: 12 9.607 2.173 0.682 0.255 0.818 0.364 CB 1.283 12 residues pruned to eliminate duplicates Z: 12 9.386 2.163 0.876 0.296 0.818 0.364 CB 1.071 12 residues pruned to eliminate duplicates Z: 48 37.342 2.305 0.743 0.544 0.872 0.681 CB 1.489 48 residues pruned to eliminate duplicates Z: 35 29.962 2.227 0.857 0.483 0.941 0.559 CB 1.343 35 residues pruned to eliminate duplicates Z: 11 12.309 2.377 0.700 0.277 0.900 0.300 CB 1.377 11 residues pruned to eliminate duplicates Z: 12 9.194 2.129 0.510 0.290 0.909 0.455 CB 1.200 12 residues pruned to eliminate duplicates Z: 42 26.781 2.161 0.749 0.430 0.878 0.488 CB 1.355 42 residues pruned to eliminate duplicates Z: 30 20.806 2.198 0.509 0.477 0.828 0.552 CB 1.441 30 residues pruned to eliminate duplicates Z: 10 16.134 2.122 0.700 0.624 1.000 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 30 22.805 2.159 0.458 0.483 0.966 0.586 CB 1.416 30 residues pruned to eliminate duplicates Z: 133 64.669 2.293 0.646 0.573 0.909 0.598 CB 1.530 133 residues pruned to eliminate duplicates Z: 13 9.973 2.144 0.714 0.212 0.750 0.667 CB 1.467 13 residues pruned to eliminate duplicates Z: 80 51.238 2.267 0.762 0.528 0.911 0.709 CB 1.539 80 residues pruned to eliminate duplicates Z: 75 47.938 2.250 0.690 0.577 0.865 0.568 CB 1.574 75 residues pruned to eliminate duplicates Z: 27 35.078 2.383 0.425 0.723 0.885 0.692 CB 1.872 27 residues pruned to eliminate duplicates Z: 82 43.949 2.221 0.551 0.610 0.852 0.642 CB 1.499 82 residues pruned to eliminate duplicates Z: 40 42.665 2.332 0.774 0.637 0.872 0.718 CB 1.667 40 residues pruned to eliminate duplicates Z: 33 44.617 2.441 0.805 0.685 0.875 0.719 CB 1.727 33 residues pruned to eliminate duplicates Z: 49 42.371 2.345 0.658 0.692 0.854 0.667 CB 1.545 49 residues pruned to eliminate duplicates Z: 74 46.720 2.252 0.668 0.587 0.877 0.616 CB 1.529 74 residues pruned to eliminate duplicates Z: 106 58.533 2.285 0.619 0.601 0.905 0.619 CB 1.550 106 residues pruned to eliminate duplicates Z: 63 38.022 2.228 0.580 0.576 0.855 0.645 CB 1.491 63 residues pruned to eliminate duplicates Z: 59 41.160 2.245 0.611 0.570 0.897 0.638 CB 1.557 59 residues pruned to eliminate duplicates Z: 60 42.139 2.308 0.682 0.581 0.864 0.712 CB 1.512 60 residues pruned to eliminate duplicates Z: 93 50.071 2.244 0.667 0.555 0.902 0.609 CB 1.467 93 residues pruned to eliminate duplicates Z: 35 48.548 2.404 0.908 0.710 0.912 0.765 CB 1.645 35 residues pruned to eliminate duplicates Z: 71 46.694 2.269 0.748 0.582 0.857 0.571 CB 1.517 71 residues pruned to eliminate duplicates Z: 50 45.957 2.341 0.714 0.686 0.918 0.673 CB 1.503 50 residues pruned to eliminate duplicates Z: 66 47.233 2.257 0.797 0.627 0.862 0.600 CB 1.487 66 residues pruned to eliminate duplicates Z: 49 46.762 2.330 0.868 0.692 0.875 0.625 CB 1.486 49 residues pruned to eliminate duplicates Z: 134 71.798 2.273 0.778 0.573 0.932 0.632 CB 1.540 134 residues pruned to eliminate duplicates Z: 54 40.508 2.286 0.858 0.531 0.849 0.547 CB 1.496 54 residues pruned to eliminate duplicates Z: 50 45.817 2.331 0.848 0.694 0.878 0.592 CB 1.451 50 residues pruned to eliminate duplicates Z: 48 42.529 2.274 0.755 0.673 0.894 0.574 CB 1.482 48 residues pruned to eliminate duplicates Z: 65 47.330 2.304 0.755 0.536 0.922 0.656 CB 1.532 65 residues pruned to eliminate duplicates Z: 52 43.683 2.317 0.777 0.642 0.863 0.569 CB 1.508 52 residues pruned to eliminate duplicates Z: 89 49.543 2.273 0.732 0.561 0.864 0.602 CB 1.463 66 residues pruned to eliminate duplicates Z: 6 10.001 1.991 1.012 0.409 0.800 0.600 CB 1.535 Z: 52 44.446 2.281 0.841 0.656 0.863 0.667 CB 1.485 52 residues pruned to eliminate duplicates Z: 33 49.782 2.439 1.008 0.700 0.906 0.594 CB 1.652 33 residues pruned to eliminate duplicates Z: 42 26.074 2.125 0.755 0.538 0.829 0.585 CB 1.268 42 residues pruned to eliminate duplicates Z: 54 45.197 2.283 0.784 0.623 0.887 0.604 CB 1.530 54 residues pruned to eliminate duplicates Z: 68 48.783 2.209 0.803 0.561 0.910 0.612 CB 1.549 67 residues pruned to eliminate duplicates Z: 15 14.593 2.191 0.378 0.734 0.857 0.571 CB 1.221 15 residues pruned to eliminate duplicates Z: 23 13.615 2.140 0.224 0.540 0.864 0.500 CB 1.234 23 residues pruned to eliminate duplicates Z: 32 20.445 2.141 0.477 0.492 0.903 0.516 CB 1.296 32 residues pruned to eliminate duplicates Z: 23 14.719 2.183 0.252 0.563 0.818 0.455 CB 1.321 23 residues pruned to eliminate duplicates Z: 65 45.328 2.266 0.806 0.622 0.844 0.641 CB 1.461 65 residues pruned to eliminate duplicates Z: 36 21.644 2.189 0.429 0.526 0.857 0.571 CB 1.329 36 residues pruned to eliminate duplicates Z: 25 20.546 2.163 0.547 0.554 0.792 0.417 CB 1.503 25 residues pruned to eliminate duplicates Z: 92 51.256 2.228 0.757 0.592 0.879 0.626 CB 1.430 95 residues pruned to eliminate duplicates Z: 14 14.429 1.882 0.537 0.798 1.000 0.692 CB 1.066 14 residues pruned to eliminate duplicates Z: 22 15.851 2.191 0.348 0.593 0.857 0.476 CB 1.250 22 residues pruned to eliminate duplicates Z: 68 54.609 2.315 0.850 0.607 0.896 0.612 CB 1.571 68 residues pruned to eliminate duplicates Z: 15 13.569 2.103 0.298 0.717 0.857 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 30 19.210 2.090 0.496 0.576 0.828 0.552 CB 1.282 30 residues pruned to eliminate duplicates Z: 56 47.865 2.322 0.716 0.664 0.891 0.582 CB 1.561 56 residues pruned to eliminate duplicates Z: 30 21.157 2.147 0.484 0.528 0.897 0.552 CB 1.338 30 residues pruned to eliminate duplicates Z: 31 22.090 2.059 0.542 0.547 0.867 0.500 CB 1.399 31 residues pruned to eliminate duplicates Z: 61 43.651 2.261 0.720 0.630 0.867 0.583 CB 1.480 61 residues pruned to eliminate duplicates Z: 30 20.550 2.110 0.579 0.557 0.828 0.621 CB 1.309 30 residues pruned to eliminate duplicates Z: 103 54.054 2.197 0.747 0.561 0.863 0.569 CB 1.523 103 residues pruned to eliminate duplicates Z: 65 48.906 2.253 0.757 0.605 0.922 0.625 CB 1.516 65 residues pruned to eliminate duplicates Z: 18 16.579 1.939 0.644 0.447 0.882 0.706 CB 1.510 18 residues pruned to eliminate duplicates Z: 29 24.896 2.173 0.587 0.574 0.893 0.571 CB 1.423 29 residues pruned to eliminate duplicates Z: 58 46.758 2.278 0.927 0.606 0.825 0.561 CB 1.546 58 residues pruned to eliminate duplicates Z: 75 49.412 2.259 0.584 0.587 0.946 0.689 CB 1.561 75 residues pruned to eliminate duplicates Z: 28 23.071 2.137 0.671 0.561 0.815 0.593 CB 1.438 29 residues pruned to eliminate duplicates Z: 7 5.960 1.809 0.450 0.563 0.667 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 30 24.497 2.101 0.650 0.600 0.897 0.483 CB 1.331 30 residues pruned to eliminate duplicates Z: 30 19.739 2.105 0.331 0.568 0.897 0.621 CB 1.366 30 residues pruned to eliminate duplicates Z: 77 53.209 2.247 0.703 0.573 0.947 0.776 CB 1.568 77 residues pruned to eliminate duplicates Z: 78 50.674 2.216 0.665 0.569 0.961 0.662 CB 1.523 78 residues pruned to eliminate duplicates Z: 110 58.264 2.290 0.608 0.590 0.899 0.679 CB 1.546 73 residues pruned to eliminate duplicates Z: 17 9.559 1.878 -0.005 0.670 0.938 0.875 CB 1.166 17 residues pruned to eliminate duplicates Z: 83 44.530 2.203 0.568 0.571 0.902 0.634 CB 1.472 83 residues pruned to eliminate duplicates Z: 41 38.694 2.284 0.478 0.628 0.950 0.725 CB 1.692 36 residues pruned to eliminate duplicates Z: 15 15.420 2.004 0.084 0.909 1.000 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 61 54.001 2.288 0.790 0.614 0.950 0.683 CB 1.609 43 residues pruned to eliminate duplicates Z: 14 15.424 2.069 0.156 0.882 1.000 0.769 CB 1.294 14 residues pruned to eliminate duplicates Z: 61 50.914 2.285 0.689 0.641 0.950 0.633 CB 1.571 61 residues pruned to eliminate duplicates Z: 46 33.410 2.202 0.459 0.554 0.933 0.689 CB 1.575 46 residues pruned to eliminate duplicates Z: 42 40.775 2.288 0.511 0.632 0.951 0.683 CB 1.711 42 residues pruned to eliminate duplicates Z: 57 40.760 2.211 0.507 0.594 0.946 0.732 CB 1.579 57 residues pruned to eliminate duplicates Z: 60 54.530 2.297 0.773 0.628 0.983 0.746 CB 1.573 60 residues pruned to eliminate duplicates Z: 37 45.986 2.314 0.643 0.671 1.000 0.833 CB 1.721 37 residues pruned to eliminate duplicates Z: 22 24.457 2.166 0.561 0.577 1.000 0.667 CB 1.467 22 residues pruned to eliminate duplicates Z: 47 40.394 2.233 0.517 0.625 0.957 0.717 CB 1.633 45 residues pruned to eliminate duplicates Z: 9 10.630 1.848 0.521 0.535 0.875 0.625 CB 1.476 9 residues pruned to eliminate duplicates Z: 20 22.532 2.179 0.429 0.592 1.000 0.632 CB 1.520 20 residues pruned to eliminate duplicates Z: 61 49.959 2.293 0.675 0.607 0.950 0.633 CB 1.596 61 residues pruned to eliminate duplicates Z: 60 53.124 2.319 0.739 0.616 0.949 0.678 CB 1.619 60 residues pruned to eliminate duplicates Z: 41 41.953 2.301 0.592 0.637 0.975 0.850 CB 1.634 41 residues pruned to eliminate duplicates Z: 60 51.096 2.259 0.794 0.612 0.983 0.695 CB 1.501 60 residues pruned to eliminate duplicates Z: 42 47.050 2.307 0.736 0.645 0.951 0.756 CB 1.686 42 residues pruned to eliminate duplicates Z: 37 48.261 2.310 0.819 0.665 0.972 0.806 CB 1.691 37 residues pruned to eliminate duplicates Z: 41 43.305 2.305 0.730 0.644 0.925 0.800 CB 1.622 41 residues pruned to eliminate duplicates Z: 40 42.496 2.299 0.692 0.629 0.974 0.795 CB 1.590 40 residues pruned to eliminate duplicates Z: 46 46.540 2.273 0.753 0.613 0.956 0.756 CB 1.637 46 residues pruned to eliminate duplicates Z: 37 47.561 2.310 0.758 0.667 0.972 0.778 CB 1.720 37 residues pruned to eliminate duplicates Z: 45 44.097 2.310 0.700 0.597 0.932 0.750 CB 1.656 45 residues pruned to eliminate duplicates Z: 41 44.924 2.303 0.766 0.618 0.950 0.700 CB 1.644 41 residues pruned to eliminate duplicates Z: 61 49.605 2.282 0.758 0.601 0.933 0.717 CB 1.554 61 residues pruned to eliminate duplicates Z: 41 39.742 2.243 0.739 0.597 0.950 0.750 CB 1.546 41 residues pruned to eliminate duplicates Z: 36 45.499 2.332 0.745 0.668 0.971 0.829 CB 1.666 36 residues pruned to eliminate duplicates Z: 38 39.822 2.316 0.668 0.631 0.919 0.730 CB 1.631 38 residues pruned to eliminate duplicates Z: 60 53.996 2.292 0.776 0.618 0.966 0.712 CB 1.599 60 residues pruned to eliminate duplicates Z: 44 43.118 2.165 0.754 0.592 1.000 0.814 CB 1.585 44 residues pruned to eliminate duplicates Z: 61 57.576 2.287 0.873 0.621 0.983 0.717 CB 1.574 60 residues pruned to eliminate duplicates Z: 14 23.029 2.123 0.805 0.775 0.923 0.692 CA 1.417 14 residues pruned to eliminate duplicates Z: 47 46.261 2.284 0.779 0.608 0.978 0.652 CB 1.549 47 residues pruned to eliminate duplicates Z: 27 29.141 2.152 1.018 0.527 0.846 0.538 CB 1.514 27 residues pruned to eliminate duplicates Z: 61 54.158 2.286 0.776 0.635 0.967 0.683 CB 1.569 61 residues pruned to eliminate duplicates Z: 61 51.385 2.273 0.807 0.603 0.950 0.683 CB 1.541 61 residues pruned to eliminate duplicates Z: 58 55.199 2.314 0.838 0.631 0.965 0.754 CB 1.574 58 residues pruned to eliminate duplicates Z: 25 28.315 2.180 0.894 0.566 1.000 0.625 CB 1.314 25 residues pruned to eliminate duplicates Z: 26 27.884 2.151 0.860 0.582 0.920 0.520 CB 1.401 26 residues pruned to eliminate duplicates Z: 44 45.756 2.299 0.900 0.558 0.953 0.605 CB 1.584 44 residues pruned to eliminate duplicates Z: 60 43.637 2.233 0.764 0.600 0.898 0.712 CB 1.460 60 residues pruned to eliminate duplicates Z: 26 32.596 2.183 0.979 0.598 0.880 0.560 CB 1.562 26 residues pruned to eliminate duplicates Z: 27 28.111 2.200 0.941 0.531 0.885 0.500 CB 1.415 27 residues pruned to eliminate duplicates Z: 26 26.135 2.097 0.819 0.526 1.000 0.680 CB 1.336 26 residues pruned to eliminate duplicates Z: 59 44.694 2.232 0.716 0.556 0.931 0.638 CB 1.559 59 residues pruned to eliminate duplicates Z: 25 30.147 2.199 0.859 0.573 0.958 0.708 CB 1.463 25 residues pruned to eliminate duplicates Z: 16 31.383 2.314 1.021 0.704 1.000 0.800 CB 1.439 16 residues pruned to eliminate duplicates Z: 28 24.578 2.141 0.792 0.532 0.926 0.556 CB 1.289 28 residues pruned to eliminate duplicates Z: 25 33.955 2.227 0.903 0.571 1.000 0.667 CB 1.526 25 residues pruned to eliminate duplicates Z: 23 24.009 2.231 0.847 0.579 0.909 0.636 CB 1.267 23 residues pruned to eliminate duplicates Z: 58 52.585 2.279 0.859 0.607 0.965 0.684 CB 1.539 58 residues pruned to eliminate duplicates Z: 25 32.623 2.160 1.116 0.621 0.958 0.750 CB 1.356 25 residues pruned to eliminate duplicates Z: 26 26.057 2.186 0.850 0.513 0.920 0.600 CB 1.382 26 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 20 B: 105 C: 91 D: 41 CC for partial structure against native data = 39.34 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.422, Connect. = 0.758 for dens.mod. cycle 1 = 0.307, Contrast = 0.483, Connect. = 0.781 for dens.mod. cycle 2 = 0.308, Contrast = 0.614, Connect. = 0.818 for dens.mod. cycle 3 = 0.307, Contrast = 0.618, Connect. = 0.820 for dens.mod. cycle 4 = 0.308, Contrast = 0.635, Connect. = 0.822 for dens.mod. cycle 5 = 0.307, Contrast = 0.638, Connect. = 0.823 for dens.mod. cycle 6 = 0.308, Contrast = 0.647, Connect. = 0.825 for dens.mod. cycle 7 = 0.307, Contrast = 0.649, Connect. = 0.825 for dens.mod. cycle 8 = 0.308, Contrast = 0.654, Connect. = 0.826 for dens.mod. cycle 9 TimeTaking 124.5