++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:23:33 on 15 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: ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.ins Phases from ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phi Native data from ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.hkl Listing output to ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.lst Phases output to ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phs Poly-Ala trace output to ./1zko-1.6-parrot-noncs/1zko-1.6-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 21 21 21 Allowed origin shift code: 4 31574 Reflections read from file ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.phi 31574 Reflections read from file ./1zko-1.6-parrot-noncs/1zko-1.6-parrot-noncs.hkl 31574 Unique data, highest resolution = 1.560 Angstroms Anisotropic scaling: intensities multiplied by 0.000457h^2 +0.000067k^2 -0.000225l^2 +0.000000kl +0.000000hl +0.000000hk 741 Reflections with d > 1.760 and 0 in range 1.760 > d > 1.560 added Density sharpening factor set to 1.41 Fourier grid = 128 x 128 x 34 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.818 = 0.300, Contrast = 0.307, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.395, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.475, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.503, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.547, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1833 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 57 33.327 2.043 0.880 0.472 0.893 0.589 CB 1.336 B: 39 18.778 2.026 0.530 0.475 0.816 0.526 CB 1.235 C: 31 27.166 2.101 0.831 0.558 0.900 0.667 CB 1.354 D: 19 24.803 2.105 0.831 0.650 0.944 0.778 CB 1.397 19 residues pruned to eliminate duplicates E: 10 13.872 2.012 0.823 0.378 0.889 0.667 CA 1.615 10 residues pruned to eliminate duplicates F: 30 24.712 1.875 0.990 0.570 0.897 0.552 CB 1.282 8 residues pruned to eliminate duplicates G: 9 10.289 1.616 0.527 0.769 1.000 0.500 CA 1.162 9 residues pruned to eliminate duplicates H: 10 9.894 2.100 0.389 0.503 0.889 0.556 CB 1.269 I: 30 23.114 2.064 0.727 0.514 0.897 0.690 CB 1.324 31 residues pruned to eliminate duplicates J: 11 18.386 1.672 1.005 0.888 1.000 0.700 CB 1.250 K: 19 20.027 2.006 0.871 0.539 0.833 0.556 CB 1.452 8 residues pruned to eliminate duplicates L: 9 13.886 1.834 0.438 0.888 1.000 0.750 CA 1.341 9 residues pruned to eliminate duplicates M: 10 20.558 1.804 0.951 0.921 1.000 0.889 CB 1.371 11 residues pruned to eliminate duplicates N: 30 27.272 2.093 0.872 0.542 0.862 0.621 CB 1.439 33 residues pruned to eliminate duplicates O: 7 10.781 1.898 0.737 0.764 0.833 0.500 CA 1.267 P: 9 9.802 2.010 0.836 0.355 0.750 0.375 CB 1.465 9 residues pruned to eliminate duplicates Q: 30 27.175 2.108 0.776 0.559 0.931 0.690 CB 1.366 30 residues pruned to eliminate duplicates R: 9 17.030 1.856 0.688 0.885 1.000 1.000 CB 1.387 9 residues pruned to eliminate duplicates S: 8 14.441 1.990 0.543 0.883 0.857 0.714 CB 1.500 T: 16 15.361 1.970 0.828 0.424 0.867 0.533 CB 1.375 16 residues pruned to eliminate duplicates U: 29 20.064 2.029 0.761 0.518 0.857 0.571 CB 1.217 26 residues pruned to eliminate duplicates V: 57 31.129 2.046 0.811 0.492 0.875 0.554 CB 1.293 43 residues pruned to eliminate duplicates W: 10 13.220 1.762 0.432 0.895 1.000 0.778 CB 1.252 10 residues pruned to eliminate duplicates X: 33 23.302 2.066 0.769 0.492 0.875 0.656 CB 1.299 33 residues pruned to eliminate duplicates Y: 20 18.637 1.991 0.976 0.466 0.947 0.579 CB 1.187 20 residues pruned to eliminate duplicates Z: 36 22.874 2.013 0.767 0.502 0.886 0.657 CB 1.224 36 residues pruned to eliminate duplicates Z: 50 25.034 2.078 0.724 0.444 0.857 0.510 CB 1.234 38 residues pruned to eliminate duplicates Z: 15 18.099 1.987 0.838 0.420 1.000 0.643 CB 1.439 15 residues pruned to eliminate duplicates Z: 31 19.755 1.991 0.778 0.329 0.867 0.533 CB 1.418 31 residues pruned to eliminate duplicates Z: 20 14.173 1.760 0.922 0.400 0.842 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 26 23.704 2.035 0.742 0.461 0.920 0.640 CB 1.513 26 residues pruned to eliminate duplicates Z: 33 21.298 2.075 0.699 0.507 0.875 0.531 CB 1.212 38 residues pruned to eliminate duplicates Z: 26 23.606 2.007 0.873 0.467 0.960 0.720 CB 1.353 26 residues pruned to eliminate duplicates Z: 17 13.618 1.818 0.736 0.490 0.812 0.562 CB 1.342 Z: 19 16.761 1.921 1.283 0.526 0.778 0.444 CB 1.129 19 residues pruned to eliminate duplicates Z: 15 17.000 2.102 0.802 0.492 0.857 0.500 CB 1.411 15 residues pruned to eliminate duplicates Z: 10 12.401 1.872 0.458 0.504 1.000 0.444 CB 1.508 10 residues pruned to eliminate duplicates Z: 11 19.321 1.682 1.061 0.919 1.000 0.900 CB 1.242 10 residues pruned to eliminate duplicates Z: 9 11.195 2.009 1.093 0.380 0.875 0.625 CA 1.222 9 residues pruned to eliminate duplicates Z: 25 17.769 2.014 0.797 0.412 0.833 0.542 CB 1.320 25 residues pruned to eliminate duplicates Z: 19 16.685 1.934 0.680 0.427 0.944 0.500 CB 1.383 19 residues pruned to eliminate duplicates Z: 30 15.416 1.830 0.777 0.340 0.862 0.483 CB 1.216 30 residues pruned to eliminate duplicates Z: 22 24.406 1.938 1.062 0.575 0.857 0.571 CB 1.446 21 residues pruned to eliminate duplicates Z: 25 19.964 1.932 0.753 0.464 0.958 0.583 CB 1.302 25 residues pruned to eliminate duplicates Z: 14 15.807 2.098 0.983 0.516 0.846 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 42 19.745 1.739 0.793 0.536 0.878 0.585 CB 1.087 81 residues pruned to eliminate duplicates Z: 19 8.270 1.608 0.802 0.230 0.889 0.611 CB 1.037 Z: 7 7.006 1.647 0.285 0.806 0.833 0.667 CA 1.242 7 residues pruned to eliminate duplicates Z: 27 15.624 1.937 0.646 0.463 0.846 0.500 CB 1.179 27 residues pruned to eliminate duplicates Z: 21 20.583 2.015 0.793 0.563 0.850 0.700 CB 1.410 21 residues pruned to eliminate duplicates Z: 12 16.910 1.657 1.038 0.926 1.000 1.000 CB 1.059 13 residues pruned to eliminate duplicates Z: 45 25.245 1.979 0.857 0.437 0.818 0.455 CB 1.352 45 residues pruned to eliminate duplicates Z: 34 17.898 2.045 0.533 0.439 0.818 0.545 CB 1.294 Z: 9 11.093 1.870 0.282 0.911 1.000 0.750 CB 1.160 9 residues pruned to eliminate duplicates Z: 10 16.700 2.197 1.114 0.498 0.778 0.667 CB 1.544 10 residues pruned to eliminate duplicates Z: 10 9.358 1.816 0.793 0.376 0.778 0.333 C 1.407 10 residues pruned to eliminate duplicates Z: 6 12.952 2.086 0.533 0.857 0.800 0.800 CA 1.668 6 residues pruned to eliminate duplicates Z: 6 14.670 1.822 1.252 0.838 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 16 19.033 1.990 0.956 0.512 0.933 0.667 CB 1.336 16 residues pruned to eliminate duplicates Z: 31 19.332 1.905 0.644 0.458 0.933 0.533 CB 1.261 31 residues pruned to eliminate duplicates Z: 7 15.151 1.945 0.768 0.854 0.833 0.667 CB 1.595 7 residues pruned to eliminate duplicates Z: 14 17.835 2.064 1.021 0.544 0.846 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 11 19.945 1.685 1.086 0.891 1.000 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 8 13.645 1.967 0.546 0.872 0.857 0.857 CB 1.442 8 residues pruned to eliminate duplicates Z: 13 16.380 1.848 0.853 0.642 0.917 0.667 CB 1.319 12 residues pruned to eliminate duplicates Z: 17 10.975 1.768 0.551 0.490 0.812 0.562 CB 1.244 17 residues pruned to eliminate duplicates Z: 26 20.647 1.998 0.871 0.465 0.960 0.720 CB 1.192 26 residues pruned to eliminate duplicates Z: 11 12.123 1.962 0.825 0.446 0.900 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 54 30.085 2.021 0.856 0.465 0.887 0.547 CB 1.288 54 residues pruned to eliminate duplicates Z: 8 11.240 1.961 0.390 0.875 0.857 0.857 CB 1.323 8 residues pruned to eliminate duplicates Z: 20 17.912 1.995 0.730 0.488 0.895 0.526 CB 1.347 20 residues pruned to eliminate duplicates Z: 17 21.306 1.804 1.026 0.755 1.000 0.812 CB 1.161 17 residues pruned to eliminate duplicates Z: 8 14.384 2.054 0.375 0.900 1.000 1.000 CB 1.375 8 residues pruned to eliminate duplicates Z: 9 11.312 1.896 0.248 0.909 1.000 0.875 CA 1.200 9 residues pruned to eliminate duplicates Z: 13 12.139 1.923 0.543 0.597 0.917 0.583 CB 1.174 13 residues pruned to eliminate duplicates Z: 20 23.964 2.053 1.017 0.609 0.895 0.737 CB 1.337 20 residues pruned to eliminate duplicates Z: 10 11.438 1.742 0.726 0.872 0.889 0.889 CB 1.039 10 residues pruned to eliminate duplicates Z: 7 12.145 1.997 0.165 0.892 1.000 1.000 CB 1.531 7 residues pruned to eliminate duplicates Z: 7 11.909 2.092 0.286 0.860 0.833 0.667 CA 1.595 7 residues pruned to eliminate duplicates Z: 42 26.025 1.953 0.792 0.463 0.878 0.561 CB 1.373 42 residues pruned to eliminate duplicates Z: 14 14.034 1.733 0.738 0.573 0.923 0.538 CA 1.305 14 residues pruned to eliminate duplicates Z: 40 20.556 1.951 0.746 0.374 0.923 0.487 CB 1.198 38 residues pruned to eliminate duplicates Z: 7 12.668 1.866 0.469 0.875 1.000 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 29 23.100 2.016 0.818 0.503 0.929 0.571 CB 1.279 28 residues pruned to eliminate duplicates Z: 15 10.666 1.840 0.445 0.431 0.929 0.286 CB 1.240 15 residues pruned to eliminate duplicates Z: 16 12.984 1.777 0.905 0.472 0.933 0.667 CB 1.092 16 residues pruned to eliminate duplicates Z: 53 32.158 1.999 0.860 0.475 0.923 0.558 CB 1.332 53 residues pruned to eliminate duplicates Z: 14 14.987 1.720 1.083 0.530 1.000 0.615 CB 1.126 14 residues pruned to eliminate duplicates Z: 8 14.094 2.053 0.474 0.903 0.857 0.857 CB 1.464 8 residues pruned to eliminate duplicates Z: 12 16.649 1.657 0.947 0.922 1.000 1.000 CB 1.094 12 residues pruned to eliminate duplicates Z: 8 12.115 2.006 0.556 0.767 0.857 0.571 CB 1.351 8 residues pruned to eliminate duplicates Z: 19 24.562 2.067 1.109 0.607 0.889 0.722 CB 1.350 20 residues pruned to eliminate duplicates Z: 8 18.084 1.933 0.660 0.866 1.000 0.714 CA 1.559 8 residues pruned to eliminate duplicates Z: 28 16.727 1.968 0.741 0.394 0.815 0.519 CB 1.290 83 residues pruned to eliminate duplicates Z: 85 35.798 2.059 0.710 0.466 0.869 0.488 CB 1.321 85 residues pruned to eliminate duplicates Z: 16 16.634 1.820 1.067 0.493 0.933 0.667 CA 1.233 16 residues pruned to eliminate duplicates Z: 26 20.533 1.994 0.886 0.455 0.920 0.560 CB 1.243 26 residues pruned to eliminate duplicates Z: 24 16.102 1.951 0.561 0.470 0.913 0.304 CB 1.244 Z: 6 14.651 1.899 0.640 0.833 1.000 0.600 CB 1.578 6 residues pruned to eliminate duplicates Z: 7 10.153 1.600 0.534 0.840 1.000 0.833 CA 1.261 7 residues pruned to eliminate duplicates Z: 9 8.951 1.615 0.485 0.847 1.000 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 7 6.593 1.712 0.446 0.554 0.833 0.833 CA 1.238 7 residues pruned to eliminate duplicates Z: 6 2.468 1.313 0.727 0.299 0.600 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 26 26.346 2.113 1.014 0.515 0.880 0.640 CB 1.386 26 residues pruned to eliminate duplicates Z: 9 9.374 2.039 0.313 0.633 1.000 0.500 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 16.404 2.133 0.616 0.891 1.000 0.833 CB 1.396 7 residues pruned to eliminate duplicates Z: 12 9.149 1.925 0.719 0.419 0.727 0.545 CB 1.246 12 residues pruned to eliminate duplicates Z: 23 28.444 2.072 1.070 0.629 0.955 0.682 CB 1.312 23 residues pruned to eliminate duplicates Z: 6 9.864 2.045 0.266 0.784 0.800 0.600 CB 1.659 6 residues pruned to eliminate duplicates Z: 26 16.950 1.967 0.790 0.515 0.840 0.680 CB 1.129 26 residues pruned to eliminate duplicates Z: 21 21.255 1.915 0.759 0.568 0.900 0.700 CB 1.467 21 residues pruned to eliminate duplicates Z: 42 27.622 2.024 0.777 0.483 0.902 0.537 CB 1.351 42 residues pruned to eliminate duplicates Z: 21 20.824 1.934 0.828 0.558 0.950 0.550 CB 1.310 21 residues pruned to eliminate duplicates Z: 6 3.621 1.493 0.564 0.493 0.800 0.800 CB 0.873 Z: 6 8.814 1.969 0.254 0.782 0.800 0.800 CB 1.557 6 residues pruned to eliminate duplicates Z: 9 8.814 1.842 0.264 0.703 1.000 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 15.418 1.628 0.665 0.924 1.000 1.000 CA 1.263 11 residues pruned to eliminate duplicates Z: 7 7.983 1.807 0.480 0.835 0.667 0.667 CB 1.370 7 residues pruned to eliminate duplicates Z: 58 29.650 1.996 0.755 0.425 0.860 0.474 CB 1.410 58 residues pruned to eliminate duplicates Z: 30 20.250 1.793 0.880 0.531 0.897 0.448 CB 1.207 17 residues pruned to eliminate duplicates Z: 6 7.068 1.759 0.366 0.826 0.800 0.800 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 6.644 1.442 0.487 0.735 1.000 0.800 N 1.122 Z: 16 15.266 1.750 0.910 0.535 0.933 0.667 CB 1.220 16 residues pruned to eliminate duplicates Z: 6 3.428 1.464 0.552 0.468 0.800 0.400 CB 0.871 10 residues pruned to eliminate duplicates Z: 8 15.761 2.046 0.607 0.913 1.000 0.714 CB 1.282 8 residues pruned to eliminate duplicates Z: 28 24.899 1.957 0.931 0.479 0.963 0.704 CB 1.346 28 residues pruned to eliminate duplicates Z: 21 15.045 1.695 0.806 0.621 0.850 0.700 CB 1.153 21 residues pruned to eliminate duplicates Z: 6 5.413 1.464 0.716 0.825 1.000 0.800 CB 0.727 6 residues pruned to eliminate duplicates Z: 25 18.760 1.874 0.819 0.462 0.917 0.500 CB 1.274 25 residues pruned to eliminate duplicates Z: 7 9.848 1.795 0.623 0.661 1.000 0.500 CA 1.190 7 residues pruned to eliminate duplicates Z: 7 10.907 1.823 0.349 0.895 1.000 0.833 CB 1.298 7 residues pruned to eliminate duplicates Z: 19 16.435 1.885 0.854 0.510 0.889 0.444 CB 1.234 19 residues pruned to eliminate duplicates Z: 22 17.806 1.821 0.908 0.525 0.905 0.619 CB 1.206 23 residues pruned to eliminate duplicates Z: 50 25.255 1.965 0.646 0.455 0.857 0.551 CB 1.363 50 residues pruned to eliminate duplicates Z: 6 12.636 1.786 0.959 0.683 1.000 0.800 CA 1.366 6 residues pruned to eliminate duplicates Z: 10 16.357 2.043 1.092 0.531 0.889 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 10 12.443 1.851 0.993 0.458 0.889 0.333 CB 1.321 12 residues pruned to eliminate duplicates Z: 13 13.765 1.809 0.837 0.490 0.917 0.750 CB 1.318 13 residues pruned to eliminate duplicates Z: 7 7.080 1.754 0.774 0.403 0.833 0.500 CB 1.235 Z: 10 6.663 1.707 0.505 0.357 0.778 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 9 14.557 1.931 0.896 0.687 0.875 0.625 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 11.489 1.869 0.333 0.864 1.000 1.000 CA 1.278 8 residues pruned to eliminate duplicates Z: 19 12.562 1.799 0.432 0.548 0.944 0.500 CB 1.162 19 residues pruned to eliminate duplicates Z: 65 30.019 1.984 0.732 0.486 0.891 0.609 CB 1.243 66 residues pruned to eliminate duplicates Z: 7 11.181 1.879 0.581 0.824 0.833 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 9 11.192 1.915 0.357 0.688 1.000 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 12 4.962 1.706 0.348 0.596 0.909 0.455 CB 0.653 12 residues pruned to eliminate duplicates Z: 43 28.886 2.003 0.676 0.498 0.952 0.571 CB 1.397 43 residues pruned to eliminate duplicates Z: 26 21.044 1.924 0.669 0.568 0.880 0.720 CB 1.394 26 residues pruned to eliminate duplicates Z: 21 16.518 2.087 0.694 0.494 0.850 0.600 CB 1.237 21 residues pruned to eliminate duplicates Z: 9 15.893 1.849 0.679 0.877 1.000 0.750 CA 1.314 9 residues pruned to eliminate duplicates Z: 10 16.423 1.667 0.708 0.918 1.000 1.000 CA 1.356 10 residues pruned to eliminate duplicates 6 1.910 1.432 -0.099 0.461 0.800 0.600 N 0.861 ? Z: 6 8.699 1.778 0.657 0.541 1.000 0.600 CA 1.268 4 residues pruned to eliminate duplicates Z: 9 7.805 1.835 0.506 0.429 0.875 0.500 CB 1.228 9 residues pruned to eliminate duplicates Z: 10 8.231 1.698 0.502 0.542 1.000 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 45 31.495 2.029 0.793 0.533 0.932 0.545 CB 1.357 45 residues pruned to eliminate duplicates Z: 6 7.338 1.757 0.350 0.863 0.800 0.400 CB 1.269 6 residues pruned to eliminate duplicates Z: 16 18.992 2.020 0.916 0.495 0.933 0.600 CB 1.365 16 residues pruned to eliminate duplicates Z: 8 9.191 1.608 0.471 0.839 1.000 0.714 CA 1.097 8 residues pruned to eliminate duplicates Z: 30 22.306 1.930 0.931 0.460 0.931 0.552 CB 1.243 30 residues pruned to eliminate duplicates Z: 7 15.117 1.896 0.813 0.830 1.000 0.500 CA 1.350 7 residues pruned to eliminate duplicates Z: 8 11.446 1.856 0.564 0.756 1.000 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 10 9.540 1.825 0.610 0.634 0.778 0.778 CB 1.227 Z: 9 18.045 1.725 1.261 0.885 1.000 0.750 CB 1.182 10 residues pruned to eliminate duplicates Z: 19 18.853 2.038 0.587 0.602 0.944 0.611 CB 1.320 19 residues pruned to eliminate duplicates Z: 8 12.239 1.855 0.568 0.884 0.857 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 23 21.068 1.986 0.660 0.472 0.955 0.409 CB 1.469 23 residues pruned to eliminate duplicates Z: 6 5.257 1.389 0.311 0.739 1.000 0.800 CA 1.042 6 residues pruned to eliminate duplicates Z: 6 10.311 1.787 0.553 0.869 1.000 0.400 CB 1.213 6 residues pruned to eliminate duplicates Z: 41 25.876 1.954 0.848 0.466 0.925 0.525 CB 1.269 51 residues pruned to eliminate duplicates Z: 7 13.347 1.943 0.583 0.832 1.000 0.500 CA 1.331 7 residues pruned to eliminate duplicates Z: 10 10.413 1.699 0.865 0.650 0.889 0.556 CA 1.072 10 residues pruned to eliminate duplicates Z: 7 7.226 1.457 0.380 0.897 1.000 1.000 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 18.146 1.677 1.016 0.901 1.000 0.700 CB 1.212 10 residues pruned to eliminate duplicates Z: 21 21.218 1.922 0.779 0.561 0.950 0.550 CB 1.376 21 residues pruned to eliminate duplicates Z: 32 17.742 1.827 0.639 0.469 0.871 0.516 CB 1.261 32 residues pruned to eliminate duplicates Z: 20 25.229 2.047 0.924 0.574 0.895 0.737 CB 1.529 20 residues pruned to eliminate duplicates Z: 16 12.914 1.853 0.738 0.565 1.000 0.600 CB 0.973 16 residues pruned to eliminate duplicates Z: 33 22.937 1.978 0.711 0.434 0.844 0.562 CB 1.520 33 residues pruned to eliminate duplicates Z: 27 23.241 2.066 0.855 0.503 0.923 0.692 CB 1.285 27 residues pruned to eliminate duplicates Z: 6 4.585 1.766 0.234 0.468 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 12 12.882 1.882 0.630 0.660 1.000 0.636 CB 1.091 12 residues pruned to eliminate duplicates Z: 22 18.551 1.903 0.827 0.543 0.905 0.619 CB 1.234 22 residues pruned to eliminate duplicates Z: 6 2.444 1.466 0.419 0.413 0.600 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 9 11.576 1.490 0.934 0.876 1.000 0.875 CA 1.032 9 residues pruned to eliminate duplicates Z: 7 10.539 1.975 0.707 0.852 0.833 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 40 27.261 2.086 0.804 0.538 0.897 0.667 CB 1.246 40 residues pruned to eliminate duplicates Z: 17 13.318 1.901 0.806 0.495 0.875 0.562 CB 1.114 17 residues pruned to eliminate duplicates Z: 22 16.784 1.903 0.424 0.568 0.905 0.476 CB 1.399 22 residues pruned to eliminate duplicates 6 1.854 1.613 0.254 0.446 0.800 0.600 CB 0.542 ? Z: 8 11.077 1.899 0.610 0.873 0.857 0.714 CB 1.164 8 residues pruned to eliminate duplicates Z: 12 7.586 1.803 0.392 0.453 0.909 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 39 20.874 2.018 0.757 0.428 0.895 0.447 CB 1.150 31 residues pruned to eliminate duplicates Z: 20 20.820 2.046 0.802 0.522 0.947 0.474 CB 1.338 20 residues pruned to eliminate duplicates Z: 39 17.033 1.915 0.675 0.384 0.763 0.368 CB 1.277 39 residues pruned to eliminate duplicates Z: 8 16.401 1.926 0.614 0.889 1.000 0.429 CB 1.436 8 residues pruned to eliminate duplicates 6 1.932 1.244 -0.058 0.503 0.800 0.600 N 0.919 ? Z: 16 15.571 1.974 1.035 0.456 0.933 0.667 CB 1.121 16 residues pruned to eliminate duplicates Z: 26 25.432 2.053 0.801 0.536 0.920 0.760 CB 1.443 26 residues pruned to eliminate duplicates Z: 22 10.168 1.816 0.418 0.481 0.857 0.381 CB 1.025 22 residues pruned to eliminate duplicates Z: 29 14.678 1.962 0.500 0.520 0.857 0.571 CB 1.077 29 residues pruned to eliminate duplicates Z: 14 13.547 1.855 0.804 0.511 0.923 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 8 9.581 1.626 1.098 0.672 1.000 0.714 CB 0.906 7 residues pruned to eliminate duplicates Z: 18 18.159 2.079 0.444 0.535 1.000 0.647 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 19.979 1.981 0.751 0.900 1.000 0.857 CA 1.555 8 residues pruned to eliminate duplicates Z: 8 10.481 1.697 0.826 0.885 1.000 0.714 CB 0.923 8 residues pruned to eliminate duplicates Z: 9 9.855 1.771 0.578 0.471 1.000 0.875 CB 1.284 9 residues pruned to eliminate duplicates Z: 14 14.761 2.095 0.992 0.406 0.846 0.692 CB 1.280 14 residues pruned to eliminate duplicates Z: 9 11.294 1.926 0.828 0.580 0.875 0.500 C 1.201 9 residues pruned to eliminate duplicates Z: 17 9.392 1.688 0.812 0.471 0.875 0.688 CB 0.904 17 residues pruned to eliminate duplicates Z: 11 13.844 1.650 0.781 0.867 0.900 0.700 CA 1.211 11 residues pruned to eliminate duplicates Z: 27 16.291 1.936 0.715 0.393 0.923 0.538 CB 1.167 97 residues pruned to eliminate duplicates Z: 20 19.874 2.018 0.613 0.605 0.947 0.789 CB 1.338 20 residues pruned to eliminate duplicates Z: 6 5.259 1.779 0.607 0.456 0.800 0.800 CA 1.076 6 residues pruned to eliminate duplicates Z: 7 5.082 1.485 0.249 0.596 1.000 0.500 C 1.021 7 residues pruned to eliminate duplicates Z: 8 13.815 1.872 0.577 0.905 0.857 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 9 6.629 1.702 0.482 0.398 0.875 0.500 CB 1.182 Z: 49 28.625 2.032 0.851 0.467 0.875 0.521 CB 1.299 49 residues pruned to eliminate duplicates Z: 9 14.626 1.634 0.828 0.836 1.000 0.750 CB 1.296 Z: 28 22.366 1.907 0.960 0.591 0.963 0.741 CB 1.096 16 residues pruned to eliminate duplicates Z: 18 16.343 2.007 0.726 0.514 0.882 0.529 CB 1.279 18 residues pruned to eliminate duplicates Z: 17 12.596 1.877 0.786 0.521 0.875 0.500 CB 1.052 17 residues pruned to eliminate duplicates Z: 35 20.600 1.954 0.854 0.407 0.882 0.529 CB 1.218 35 residues pruned to eliminate duplicates Z: 8 10.658 1.520 0.512 0.847 1.000 0.857 C 1.301 8 residues pruned to eliminate duplicates Z: 8 9.575 1.439 0.885 0.821 0.857 0.571 N 1.179 7 residues pruned to eliminate duplicates Z: 23 17.505 1.962 0.537 0.549 0.909 0.500 CB 1.298 23 residues pruned to eliminate duplicates Z: 28 23.841 1.896 0.939 0.570 0.926 0.630 CB 1.260 27 residues pruned to eliminate duplicates Z: 11 18.273 1.651 0.994 0.912 1.000 0.900 CB 1.243 11 residues pruned to eliminate duplicates Z: 6 4.421 1.617 0.139 0.886 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates Z: 26 21.009 1.914 0.674 0.512 0.960 0.680 CB 1.350 26 residues pruned to eliminate duplicates Z: 26 18.554 1.871 0.743 0.459 0.920 0.600 CB 1.290 26 residues pruned to eliminate duplicates Z: 6 4.445 1.530 0.318 0.552 0.800 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 10 21.095 1.742 1.241 0.919 1.000 0.667 CB 1.270 10 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 5 B: 29 C: 186 CC for partial structure against native data = 47.69 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.338, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.404, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.485, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.491, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.503, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.506, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.515, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.518, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.525, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1851 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 369 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 23.981 1.955 0.830 0.891 1.000 0.778 CA 1.606 B: 10 14.569 1.989 0.189 0.876 1.000 0.889 CA 1.493 C: 10 17.398 1.992 0.440 0.878 1.000 1.000 CA 1.467 10 residues pruned to eliminate duplicates D: 26 26.323 2.192 0.864 0.534 0.840 0.680 CB 1.483 10 residues pruned to eliminate duplicates E: 10 14.879 2.007 0.347 0.812 0.889 0.778 CB 1.573 10 residues pruned to eliminate duplicates F: 9 16.417 2.073 0.489 0.844 0.875 0.625 CB 1.600 9 residues pruned to eliminate duplicates G: 10 13.489 1.908 0.921 0.500 0.889 0.556 CA 1.380 H: 41 32.430 2.229 0.818 0.500 0.875 0.550 CB 1.446 10 residues pruned to eliminate duplicates I: 10 10.212 2.081 0.920 0.371 0.667 0.667 CB 1.467 10 residues pruned to eliminate duplicates J: 67 40.006 2.177 0.690 0.456 0.939 0.652 CB 1.491 24 residues pruned to eliminate duplicates K: 10 21.128 1.981 0.638 0.903 1.000 0.889 CA 1.548 10 residues pruned to eliminate duplicates L: 47 33.821 2.127 0.675 0.485 0.913 0.565 CB 1.556 32 residues pruned to eliminate duplicates M: 58 35.586 2.121 0.786 0.512 0.877 0.614 CB 1.402 24 residues pruned to eliminate duplicates N: 8 11.120 2.085 0.245 0.807 0.857 0.571 CB 1.446 8 residues pruned to eliminate duplicates O: 10 17.493 1.870 0.539 0.902 1.000 0.778 CB 1.444 P: 9 12.630 2.077 -0.025 0.887 1.000 0.750 CA 1.590 9 residues pruned to eliminate duplicates Q: 47 32.537 2.189 0.753 0.474 0.891 0.609 CB 1.440 47 residues pruned to eliminate duplicates R: 59 36.598 2.150 0.691 0.501 0.931 0.672 CB 1.419 59 residues pruned to eliminate duplicates S: 9 16.880 2.184 0.489 0.878 0.875 0.875 CB 1.522 9 residues pruned to eliminate duplicates T: 46 36.049 2.218 0.658 0.526 0.911 0.556 CB 1.563 29 residues pruned to eliminate duplicates U: 52 31.629 2.091 0.765 0.462 0.882 0.471 CB 1.415 52 residues pruned to eliminate duplicates V: 8 15.490 2.231 0.194 0.878 1.000 0.714 CA 1.595 8 residues pruned to eliminate duplicates W: 9 16.035 1.974 0.304 0.897 1.000 1.000 CB 1.576 10 residues pruned to eliminate duplicates X: 8 15.376 2.231 0.136 0.895 1.000 0.857 CB 1.644 8 residues pruned to eliminate duplicates Y: 8 18.737 2.017 0.520 0.899 1.000 0.857 C 1.651 8 residues pruned to eliminate duplicates Z: 8 13.947 2.164 0.278 0.862 0.857 0.857 CB 1.632 8 residues pruned to eliminate duplicates Z: 10 18.171 1.888 0.546 0.867 1.000 0.667 CA 1.518 10 residues pruned to eliminate duplicates Z: 21 27.934 2.152 0.647 0.524 1.000 0.500 CB 1.722 21 residues pruned to eliminate duplicates Z: 9 13.373 2.153 -0.042 0.886 1.000 0.875 CA 1.655 9 residues pruned to eliminate duplicates Z: 10 5.707 1.821 0.206 0.368 0.778 0.444 C 1.284 10 residues pruned to eliminate duplicates Z: 17 18.513 2.121 0.895 0.438 0.938 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 58 33.257 2.135 0.690 0.512 0.895 0.544 CB 1.349 58 residues pruned to eliminate duplicates Z: 9 20.124 2.161 0.530 0.897 1.000 0.750 CA 1.540 9 residues pruned to eliminate duplicates Z: 11 18.562 1.815 0.612 0.884 1.000 0.800 CA 1.449 11 residues pruned to eliminate duplicates Z: 11 17.343 1.834 0.543 0.894 1.000 1.000 CA 1.390 11 residues pruned to eliminate duplicates Z: 46 35.597 2.237 0.703 0.526 0.911 0.600 CB 1.491 46 residues pruned to eliminate duplicates Z: 59 33.585 2.010 0.763 0.505 0.845 0.483 CB 1.466 42 residues pruned to eliminate duplicates Z: 61 37.651 2.098 0.664 0.501 0.950 0.517 CB 1.464 61 residues pruned to eliminate duplicates Z: 48 30.152 2.160 0.679 0.492 0.915 0.617 CB 1.336 48 residues pruned to eliminate duplicates Z: 11 22.696 1.857 0.847 0.898 1.000 1.000 CA 1.497 10 residues pruned to eliminate duplicates Z: 77 42.108 2.043 0.652 0.508 0.934 0.566 CB 1.519 77 residues pruned to eliminate duplicates Z: 9 17.822 2.198 0.220 0.881 1.000 0.875 CA 1.701 9 residues pruned to eliminate duplicates Z: 22 23.292 2.097 0.703 0.528 0.905 0.571 CB 1.530 22 residues pruned to eliminate duplicates Z: 84 43.760 2.122 0.746 0.504 0.904 0.614 CB 1.429 84 residues pruned to eliminate duplicates Z: 6 8.566 1.767 0.533 0.804 1.000 0.600 CB 1.084 Z: 32 22.486 2.064 0.776 0.415 0.806 0.452 CB 1.492 32 residues pruned to eliminate duplicates Z: 14 12.684 1.744 0.570 0.562 0.923 0.769 CB 1.311 14 residues pruned to eliminate duplicates Z: 34 26.823 2.085 0.664 0.563 0.879 0.606 CB 1.441 34 residues pruned to eliminate duplicates Z: 9 17.547 2.142 0.280 0.857 1.000 0.750 CA 1.668 9 residues pruned to eliminate duplicates Z: 78 45.393 2.111 0.757 0.538 0.935 0.597 CB 1.436 78 residues pruned to eliminate duplicates Z: 42 28.247 2.045 0.649 0.571 0.878 0.610 CB 1.391 42 residues pruned to eliminate duplicates Z: 7 5.994 1.707 0.435 0.765 0.833 0.667 CB 0.948 Z: 41 28.003 1.989 0.678 0.566 0.925 0.500 CB 1.345 19 residues pruned to eliminate duplicates Z: 26 21.870 1.981 0.916 0.473 0.960 0.640 CB 1.233 27 residues pruned to eliminate duplicates Z: 10 19.168 1.927 0.570 0.843 1.000 0.667 CA 1.573 10 residues pruned to eliminate duplicates Z: 9 16.524 2.158 0.121 0.905 1.000 1.000 CA 1.719 9 residues pruned to eliminate duplicates Z: 108 50.473 2.156 0.672 0.508 0.907 0.505 CB 1.482 108 residues pruned to eliminate duplicates Z: 16 9.552 1.851 0.276 0.485 0.867 0.600 CB 1.223 16 residues pruned to eliminate duplicates Z: 54 36.644 2.068 0.724 0.536 0.906 0.547 CB 1.505 54 residues pruned to eliminate duplicates Z: 15 19.085 2.160 0.766 0.611 0.929 0.500 CB 1.296 15 residues pruned to eliminate duplicates Z: 8 19.317 2.240 0.369 0.875 1.000 0.571 CA 1.732 8 residues pruned to eliminate duplicates Z: 9 10.360 1.991 0.179 0.886 1.000 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 38 28.289 2.107 0.733 0.469 0.919 0.459 CB 1.431 38 residues pruned to eliminate duplicates Z: 44 28.651 2.117 0.676 0.463 0.860 0.512 CB 1.485 44 residues pruned to eliminate duplicates Z: 36 28.732 2.237 0.648 0.542 0.857 0.686 CB 1.474 36 residues pruned to eliminate duplicates Z: 52 27.039 2.054 0.711 0.434 0.902 0.471 CB 1.278 52 residues pruned to eliminate duplicates Z: 12 18.361 1.774 0.795 0.902 0.909 0.818 CA 1.365 11 residues pruned to eliminate duplicates Z: 22 12.771 1.968 0.327 0.526 0.857 0.333 CB 1.214 22 residues pruned to eliminate duplicates Z: 7 10.964 1.745 0.560 0.798 1.000 0.667 CA 1.267 7 residues pruned to eliminate duplicates Z: 10 18.148 1.977 0.494 0.865 1.000 0.889 CA 1.501 10 residues pruned to eliminate duplicates Z: 23 23.353 2.062 0.744 0.521 0.909 0.500 CB 1.492 23 residues pruned to eliminate duplicates Z: 30 28.125 2.078 0.824 0.599 0.931 0.655 CB 1.347 31 residues pruned to eliminate duplicates Z: 9 21.446 2.143 0.597 0.898 1.000 0.875 CA 1.584 9 residues pruned to eliminate duplicates Z: 20 18.629 1.979 0.753 0.471 0.895 0.474 CB 1.418 20 residues pruned to eliminate duplicates Z: 12 19.198 1.873 0.779 0.914 1.000 0.818 CA 1.229 12 residues pruned to eliminate duplicates Z: 12 18.673 2.023 1.039 0.444 1.000 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 8 10.666 1.907 0.517 0.864 0.857 0.857 CA 1.192 8 residues pruned to eliminate duplicates Z: 50 28.584 2.075 0.698 0.425 0.898 0.653 CB 1.395 50 residues pruned to eliminate duplicates Z: 52 33.385 2.076 0.689 0.520 0.902 0.667 CB 1.448 52 residues pruned to eliminate duplicates Z: 44 29.059 2.029 0.830 0.493 0.930 0.558 CB 1.293 40 residues pruned to eliminate duplicates Z: 27 26.147 2.151 0.813 0.531 0.846 0.692 CB 1.508 27 residues pruned to eliminate duplicates Z: 40 24.583 2.033 0.757 0.454 0.897 0.462 CB 1.287 40 residues pruned to eliminate duplicates Z: 27 27.333 2.058 0.656 0.627 1.000 0.654 CB 1.396 27 residues pruned to eliminate duplicates Z: 21 22.296 2.063 0.657 0.542 0.900 0.550 CB 1.555 21 residues pruned to eliminate duplicates Z: 21 21.357 2.124 0.561 0.598 0.900 0.550 CB 1.458 20 residues pruned to eliminate duplicates Z: 11 16.618 2.260 0.797 0.456 0.900 0.800 CB 1.504 11 residues pruned to eliminate duplicates Z: 18 12.416 1.801 0.947 0.411 0.824 0.588 CB 1.145 18 residues pruned to eliminate duplicates Z: 29 18.534 2.006 0.627 0.450 0.893 0.500 CB 1.264 29 residues pruned to eliminate duplicates Z: 44 26.323 2.085 0.751 0.448 0.884 0.535 CB 1.312 44 residues pruned to eliminate duplicates Z: 17 15.323 1.974 0.599 0.472 0.812 0.500 CA 1.537 17 residues pruned to eliminate duplicates Z: 21 23.860 2.086 0.779 0.573 0.950 0.650 CB 1.411 20 residues pruned to eliminate duplicates Z: 20 17.873 2.109 0.642 0.581 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 52 30.005 2.094 0.668 0.454 0.882 0.529 CB 1.430 52 residues pruned to eliminate duplicates Z: 12 19.912 1.776 0.730 0.906 1.000 0.727 CB 1.389 12 residues pruned to eliminate duplicates Z: 58 37.910 2.190 0.773 0.514 0.877 0.614 CB 1.454 58 residues pruned to eliminate duplicates Z: 58 32.140 2.122 0.719 0.443 0.895 0.579 CB 1.383 58 residues pruned to eliminate duplicates Z: 7 10.147 1.848 0.447 0.879 1.000 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 21 23.083 2.135 0.676 0.550 0.900 0.550 CB 1.527 21 residues pruned to eliminate duplicates Z: 10 6.871 1.843 0.495 0.386 0.778 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 16 15.540 1.988 0.753 0.582 0.933 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 16 13.017 1.999 0.520 0.516 0.933 0.667 CB 1.167 16 residues pruned to eliminate duplicates Z: 23 23.023 2.231 0.611 0.552 0.864 0.636 CB 1.503 23 residues pruned to eliminate duplicates Z: 31 19.826 1.970 0.665 0.522 0.900 0.533 CB 1.199 29 residues pruned to eliminate duplicates Z: 17 15.264 2.075 0.699 0.395 0.938 0.750 CB 1.290 17 residues pruned to eliminate duplicates Z: 23 22.591 2.063 0.666 0.543 0.909 0.500 CB 1.478 23 residues pruned to eliminate duplicates Z: 8 9.912 1.881 0.108 0.886 0.857 0.857 C 1.513 8 residues pruned to eliminate duplicates Z: 44 27.697 2.059 0.684 0.469 0.930 0.535 CB 1.352 44 residues pruned to eliminate duplicates Z: 10 18.732 1.925 0.528 0.882 1.000 0.889 CB 1.536 10 residues pruned to eliminate duplicates Z: 64 39.294 2.176 0.742 0.513 0.921 0.619 CB 1.401 64 residues pruned to eliminate duplicates Z: 48 32.974 2.214 0.722 0.523 0.894 0.681 CB 1.381 48 residues pruned to eliminate duplicates Z: 47 24.899 1.968 0.704 0.472 0.957 0.587 CB 1.177 47 residues pruned to eliminate duplicates Z: 33 23.169 2.134 0.504 0.540 0.875 0.594 CB 1.402 33 residues pruned to eliminate duplicates Z: 12 13.351 1.803 0.468 0.705 0.909 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 9 14.397 2.156 0.042 0.868 1.000 0.875 CA 1.656 9 residues pruned to eliminate duplicates Z: 8 16.259 1.912 0.533 0.889 1.000 0.714 C 1.510 8 residues pruned to eliminate duplicates Z: 10 26.991 2.075 0.895 0.913 1.000 0.889 CA 1.619 10 residues pruned to eliminate duplicates Z: 17 5.199 1.780 0.233 0.276 0.750 0.312 CB 1.018 17 residues pruned to eliminate duplicates Z: 9 15.082 1.854 0.498 0.861 1.000 1.000 CB 1.411 8 residues pruned to eliminate duplicates Z: 11 12.416 1.897 0.628 0.542 0.900 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 21 22.759 2.130 0.747 0.583 0.900 0.600 CB 1.403 21 residues pruned to eliminate duplicates Z: 13 15.958 1.972 0.555 0.574 1.000 0.583 CA 1.399 13 residues pruned to eliminate duplicates Z: 6 8.129 1.733 0.372 0.882 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 51 27.676 2.065 0.592 0.446 0.840 0.500 CB 1.498 51 residues pruned to eliminate duplicates Z: 9 23.684 2.146 0.797 0.906 1.000 0.875 CB 1.544 9 residues pruned to eliminate duplicates Z: 6 8.763 1.941 0.463 0.851 0.800 0.800 CA 1.277 6 residues pruned to eliminate duplicates Z: 9 21.180 2.205 0.481 0.897 1.000 0.750 CA 1.642 9 residues pruned to eliminate duplicates Z: 24 21.956 2.129 0.741 0.550 0.913 0.652 CB 1.289 24 residues pruned to eliminate duplicates Z: 10 16.193 1.938 0.380 0.873 1.000 0.889 CA 1.469 10 residues pruned to eliminate duplicates Z: 48 27.594 2.121 0.612 0.481 0.872 0.660 CB 1.375 48 residues pruned to eliminate duplicates Z: 9 4.787 1.871 0.116 0.410 0.750 0.750 CB 1.187 9 residues pruned to eliminate duplicates Z: 20 14.908 2.000 0.699 0.392 0.842 0.526 CB 1.341 20 residues pruned to eliminate duplicates Z: 11 27.644 1.960 1.036 0.931 1.000 0.700 CB 1.530 11 residues pruned to eliminate duplicates Z: 9 12.015 1.685 0.397 0.885 1.000 0.500 C 1.304 9 residues pruned to eliminate duplicates Z: 11 7.222 1.760 0.539 0.531 0.800 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 12 6.349 1.961 0.713 0.375 0.636 0.364 CB 1.023 12 residues pruned to eliminate duplicates Z: 22 20.994 1.980 0.648 0.504 0.952 0.476 CA 1.468 22 residues pruned to eliminate duplicates Z: 15 15.364 1.922 0.713 0.584 0.786 0.571 CB 1.465 15 residues pruned to eliminate duplicates Z: 6 7.707 1.767 0.275 0.883 1.000 1.000 CB 1.106 6 residues pruned to eliminate duplicates Z: 13 14.196 1.982 0.577 0.520 0.917 0.750 CB 1.402 13 residues pruned to eliminate duplicates Z: 28 12.202 1.851 0.408 0.377 0.852 0.444 CB 1.206 28 residues pruned to eliminate duplicates Z: 7 11.394 1.893 0.507 0.887 1.000 0.667 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 3.598 1.700 -0.019 0.750 0.800 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 46 29.722 2.124 0.713 0.488 0.889 0.644 CB 1.387 46 residues pruned to eliminate duplicates Z: 31 18.079 1.951 0.588 0.449 0.900 0.500 CB 1.248 31 residues pruned to eliminate duplicates Z: 9 9.780 1.671 0.327 0.853 0.875 0.750 CA 1.317 9 residues pruned to eliminate duplicates Z: 10 16.918 2.336 0.333 0.673 1.000 0.778 CB 1.545 10 residues pruned to eliminate duplicates Z: 6 3.732 1.407 0.769 0.539 0.800 0.400 N 0.807 6 residues pruned to eliminate duplicates Z: 9 13.409 1.816 0.532 0.866 0.875 0.625 C 1.426 9 residues pruned to eliminate duplicates Z: 7 10.367 1.696 0.660 0.714 1.000 1.000 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 7.456 1.840 0.308 0.880 1.000 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 27 20.492 1.909 0.780 0.446 0.923 0.615 CB 1.354 27 residues pruned to eliminate duplicates Z: 29 19.289 1.892 0.819 0.464 0.929 0.571 CB 1.183 29 residues pruned to eliminate duplicates Z: 14 11.426 1.819 0.527 0.512 0.923 0.615 CB 1.221 14 residues pruned to eliminate duplicates Z: 32 22.131 1.936 0.665 0.581 0.935 0.581 CB 1.219 32 residues pruned to eliminate duplicates Z: 7 5.005 1.199 0.799 0.661 1.000 0.500 C 0.816 Z: 32 19.531 1.834 0.648 0.524 0.903 0.419 CB 1.256 32 residues pruned to eliminate duplicates Z: 31 20.582 1.968 0.598 0.509 0.967 0.467 CB 1.225 31 residues pruned to eliminate duplicates Z: 7 7.531 1.725 0.508 0.800 0.833 0.500 CA 1.091 7 residues pruned to eliminate duplicates Z: 11 11.985 1.882 0.460 0.632 1.000 0.500 CB 1.218 11 residues pruned to eliminate duplicates Z: 48 29.001 2.150 0.660 0.489 0.872 0.553 CB 1.374 48 residues pruned to eliminate duplicates Z: 8 13.190 1.819 0.400 0.900 1.000 0.857 CA 1.398 8 residues pruned to eliminate duplicates Z: 23 28.834 2.043 0.805 0.507 1.000 0.591 CB 1.656 23 residues pruned to eliminate duplicates Z: 28 14.515 1.870 0.659 0.427 0.815 0.481 CB 1.192 28 residues pruned to eliminate duplicates Z: 43 25.605 1.949 0.942 0.490 0.881 0.429 CB 1.198 43 residues pruned to eliminate duplicates Z: 11 22.159 1.811 0.976 0.922 0.900 0.900 CB 1.530 11 residues pruned to eliminate duplicates Z: 7 12.176 1.904 0.786 0.604 1.000 0.667 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 8.844 1.719 0.639 0.808 1.000 0.500 CA 0.980 7 residues pruned to eliminate duplicates Z: 10 17.159 1.755 0.686 0.833 1.000 0.556 CA 1.450 10 residues pruned to eliminate duplicates Z: 7 10.769 1.880 0.408 0.846 1.000 0.833 CA 1.234 7 residues pruned to eliminate duplicates Z: 10 9.079 1.778 0.393 0.559 1.000 0.778 CB 1.154 10 residues pruned to eliminate duplicates Z: 7 11.382 1.705 0.690 0.863 1.000 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 12.449 1.833 0.529 0.888 0.857 0.714 CA 1.412 8 residues pruned to eliminate duplicates Z: 26 26.319 2.028 0.921 0.522 0.960 0.800 CB 1.377 26 residues pruned to eliminate duplicates Z: 24 19.252 2.128 0.693 0.463 0.870 0.478 CB 1.331 24 residues pruned to eliminate duplicates Z: 6 7.795 1.708 0.320 0.799 1.000 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 6.886 1.864 0.216 0.838 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 12 19.074 1.872 0.645 0.904 1.000 0.909 CA 1.330 12 residues pruned to eliminate duplicates Z: 7 12.725 1.845 0.565 0.852 1.000 0.667 CA 1.331 7 residues pruned to eliminate duplicates Z: 8 7.656 1.522 0.383 0.835 1.000 0.571 CA 1.029 8 residues pruned to eliminate duplicates Z: 6 7.870 1.941 0.432 0.884 1.000 1.000 CB 0.915 6 residues pruned to eliminate duplicates Z: 10 28.118 2.033 1.063 0.924 1.000 0.778 CA 1.570 10 residues pruned to eliminate duplicates Z: 6 3.527 1.798 -0.131 0.820 0.800 0.600 CA 0.955 6 residues pruned to eliminate duplicates Z: 8 10.975 1.918 0.473 0.857 0.714 0.571 C 1.515 8 residues pruned to eliminate duplicates Z: 12 15.864 2.066 0.701 0.537 0.909 0.636 CA 1.444 12 residues pruned to eliminate duplicates Z: 21 20.725 2.043 0.751 0.570 0.900 0.600 CB 1.345 21 residues pruned to eliminate duplicates Z: 12 12.306 1.981 0.564 0.569 0.909 0.636 CB 1.232 12 residues pruned to eliminate duplicates Z: 7 16.591 1.904 0.595 0.885 1.000 0.667 CA 1.610 7 residues pruned to eliminate duplicates Z: 28 26.148 2.026 0.754 0.658 0.926 0.630 CB 1.321 28 residues pruned to eliminate duplicates Z: 10 25.027 2.076 0.745 0.934 1.000 1.000 CA 1.605 10 residues pruned to eliminate duplicates Z: 26 20.384 1.912 0.762 0.470 0.920 0.520 CB 1.355 26 residues pruned to eliminate duplicates Z: 7 4.971 1.649 0.118 0.521 1.000 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 13 17.947 2.102 0.796 0.556 0.917 0.667 CB 1.418 13 residues pruned to eliminate duplicates Z: 11 21.149 1.838 0.929 0.920 1.000 0.800 CB 1.329 11 residues pruned to eliminate duplicates Z: 18 17.926 2.121 0.647 0.530 0.941 0.529 CB 1.284 18 residues pruned to eliminate duplicates Z: 19 21.827 1.969 0.849 0.583 0.833 0.556 CB 1.565 19 residues pruned to eliminate duplicates Z: 55 40.053 2.105 0.802 0.553 0.926 0.519 CB 1.475 56 residues pruned to eliminate duplicates Z: 10 8.125 2.022 0.715 0.422 0.778 0.444 CB 1.089 10 residues pruned to eliminate duplicates Z: 11 15.710 1.924 1.265 0.474 0.900 0.600 CB 1.300 11 residues pruned to eliminate duplicates Z: 60 36.075 2.153 0.762 0.531 0.915 0.661 CB 1.312 60 residues pruned to eliminate duplicates Z: 6 6.475 1.924 0.055 0.834 1.000 0.600 CA 1.070 6 residues pruned to eliminate duplicates 6 1.787 1.556 0.540 0.491 0.600 0.600 CB 0.561 ? Z: 13 11.111 1.666 0.759 0.470 0.833 0.667 CA 1.354 13 residues pruned to eliminate duplicates Z: 8 5.837 1.888 0.785 0.203 0.714 0.286 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 13.005 1.747 0.590 0.866 1.000 1.000 CB 1.399 7 residues pruned to eliminate duplicates Z: 11 19.999 1.815 0.901 0.898 1.000 0.900 CA 1.311 11 residues pruned to eliminate duplicates Z: 31 21.611 1.991 0.772 0.514 0.833 0.667 CB 1.323 31 residues pruned to eliminate duplicates Z: 19 25.099 2.224 0.856 0.625 0.889 0.667 CB 1.434 19 residues pruned to eliminate duplicates Z: 65 38.700 2.109 0.698 0.486 0.906 0.547 CB 1.512 65 residues pruned to eliminate duplicates Z: 14 17.497 1.898 0.741 0.602 1.000 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 21 18.526 2.043 0.635 0.552 0.900 0.550 CB 1.310 21 residues pruned to eliminate duplicates Z: 8 19.654 2.166 0.574 0.876 1.000 0.857 CB 1.584 8 residues pruned to eliminate duplicates Z: 20 14.799 2.170 0.365 0.523 0.895 0.526 CB 1.252 20 residues pruned to eliminate duplicates Z: 20 30.544 2.284 0.972 0.579 0.895 0.842 CB 1.612 20 residues pruned to eliminate duplicates Z: 24 21.007 1.959 0.783 0.571 0.957 0.783 CB 1.224 24 residues pruned to eliminate duplicates Z: 16 7.564 1.675 0.489 0.399 0.800 0.400 CB 1.089 16 residues pruned to eliminate duplicates Z: 10 13.942 1.754 0.545 0.737 1.000 0.667 CA 1.386 10 residues pruned to eliminate duplicates Z: 9 9.883 1.663 0.606 0.871 0.750 0.625 CA 1.272 9 residues pruned to eliminate duplicates Z: 22 15.369 1.889 0.702 0.503 0.952 0.571 CB 1.092 22 residues pruned to eliminate duplicates 6 1.533 1.278 0.670 0.424 0.600 0.600 CB 0.579 ? Z: 56 33.571 2.067 0.943 0.485 0.855 0.600 CB 1.339 56 residues pruned to eliminate duplicates Z: 6 4.674 1.485 0.583 0.395 0.800 0.400 N 1.243 6 residues pruned to eliminate duplicates Z: 11 19.469 1.727 1.142 0.908 1.000 0.400 CB 1.182 11 residues pruned to eliminate duplicates Z: 9 19.290 2.120 0.605 0.895 1.000 0.750 CB 1.436 9 residues pruned to eliminate duplicates Z: 10 3.595 1.582 0.620 0.346 0.778 0.667 CB 0.711 10 residues pruned to eliminate duplicates Z: 9 16.608 1.839 0.832 0.877 0.875 0.625 CA 1.447 9 residues pruned to eliminate duplicates Z: 63 32.893 2.099 0.660 0.471 0.887 0.516 CB 1.392 63 residues pruned to eliminate duplicates Z: 28 28.112 2.051 0.866 0.530 0.963 0.704 CB 1.426 28 residues pruned to eliminate duplicates Z: 9 13.165 1.814 0.449 0.825 0.875 0.750 CB 1.527 9 residues pruned to eliminate duplicates Z: 8 12.681 1.862 0.409 0.882 0.857 0.571 CB 1.543 8 residues pruned to eliminate duplicates Z: 13 9.931 1.896 0.272 0.510 0.917 0.583 CB 1.285 13 residues pruned to eliminate duplicates Z: 21 13.727 2.022 0.488 0.400 0.900 0.550 CB 1.259 21 residues pruned to eliminate duplicates Z: 14 17.507 2.347 0.920 0.434 0.846 0.692 CB 1.364 14 residues pruned to eliminate duplicates Z: 7 10.715 1.764 0.587 0.873 1.000 0.833 CA 1.139 7 residues pruned to eliminate duplicates Z: 98 48.527 2.158 0.689 0.507 0.897 0.536 CB 1.497 98 residues pruned to eliminate duplicates Z: 8 16.725 1.876 0.675 0.880 1.000 0.571 CA 1.458 8 residues pruned to eliminate duplicates Z: 12 9.997 1.752 0.887 0.370 0.909 0.545 CA 1.153 12 residues pruned to eliminate duplicates Z: 19 25.293 2.274 0.622 0.617 0.944 0.722 CB 1.532 19 residues pruned to eliminate duplicates Z: 43 24.252 1.924 0.763 0.504 0.929 0.548 CB 1.184 43 residues pruned to eliminate duplicates Z: 16 11.957 1.933 0.750 0.386 0.867 0.467 CB 1.189 16 residues pruned to eliminate duplicates Z: 10 16.853 1.927 0.686 0.868 0.889 0.667 CB 1.423 10 residues pruned to eliminate duplicates Z: 9 6.056 1.506 0.482 0.577 0.875 0.625 C 1.018 9 residues pruned to eliminate duplicates Z: 8 10.443 1.920 0.442 0.910 1.000 0.714 CB 1.012 8 residues pruned to eliminate duplicates Z: 6 8.302 1.766 0.599 0.822 0.800 0.800 CA 1.242 6 residues pruned to eliminate duplicates Z: 8 14.176 1.960 0.492 0.871 0.857 0.429 C 1.559 8 residues pruned to eliminate duplicates Z: 77 38.747 2.085 0.819 0.496 0.882 0.553 CB 1.335 77 residues pruned to eliminate duplicates Z: 10 11.936 1.854 0.173 0.885 1.000 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 47 20.454 1.957 0.617 0.459 0.848 0.565 CB 1.173 47 residues pruned to eliminate duplicates Z: 23 17.822 2.114 0.725 0.447 0.909 0.455 CB 1.210 23 residues pruned to eliminate duplicates Z: 23 17.754 1.918 0.636 0.539 0.955 0.455 CB 1.217 23 residues pruned to eliminate duplicates Z: 28 25.209 2.221 0.565 0.533 0.926 0.704 CB 1.459 28 residues pruned to eliminate duplicates Z: 21 21.014 1.962 0.743 0.581 0.900 0.700 CB 1.412 21 residues pruned to eliminate duplicates Z: 12 19.351 2.057 0.665 0.574 1.000 0.455 CB 1.586 12 residues pruned to eliminate duplicates Z: 6 3.561 1.560 -0.028 0.726 1.000 0.600 CB 0.857 Z: 8 11.519 1.901 0.617 0.698 1.000 0.714 CA 1.183 8 residues pruned to eliminate duplicates Z: 20 24.711 2.207 0.749 0.557 0.895 0.737 CB 1.553 20 residues pruned to eliminate duplicates Z: 54 21.876 1.980 0.498 0.465 0.906 0.491 CB 1.159 54 residues pruned to eliminate duplicates Z: 11 12.328 1.893 0.294 0.865 0.900 0.800 CB 1.295 11 residues pruned to eliminate duplicates Z: 8 13.333 2.043 0.574 0.535 1.000 0.857 CA 1.514 8 residues pruned to eliminate duplicates Z: 12 24.786 1.839 0.995 0.916 1.000 0.818 CA 1.438 12 residues pruned to eliminate duplicates Z: 16 11.146 1.963 0.857 0.387 0.733 0.467 CB 1.214 16 residues pruned to eliminate duplicates Z: 13 20.548 1.986 0.773 0.661 1.000 0.667 CA 1.450 13 residues pruned to eliminate duplicates Z: 21 11.788 1.934 0.423 0.468 0.850 0.600 CB 1.164 21 residues pruned to eliminate duplicates Z: 11 12.365 1.879 0.767 0.484 0.900 0.700 CB 1.330 11 residues pruned to eliminate duplicates Z: 30 25.135 2.088 0.632 0.480 0.897 0.448 CB 1.559 30 residues pruned to eliminate duplicates Z: 19 17.237 2.039 0.597 0.570 0.889 0.556 CB 1.312 19 residues pruned to eliminate duplicates Z: 9 8.642 1.624 0.331 0.880 0.875 0.750 CA 1.170 9 residues pruned to eliminate duplicates Z: 19 14.768 1.882 0.726 0.615 0.833 0.500 CB 1.154 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 17.568 1.842 0.730 0.506 0.957 0.348 CB 1.194 24 residues pruned to eliminate duplicates Z: 47 24.761 1.904 0.720 0.461 0.935 0.522 CB 1.241 47 residues pruned to eliminate duplicates Z: 10 5.066 1.496 0.548 0.348 0.667 0.667 CA 1.289 10 residues pruned to eliminate duplicates Z: 13 10.579 2.101 0.602 0.259 0.833 0.333 CB 1.434 13 residues pruned to eliminate duplicates Z: 29 29.672 2.115 0.840 0.584 0.964 0.643 CB 1.378 29 residues pruned to eliminate duplicates Z: 30 30.100 2.092 0.852 0.608 0.931 0.621 CB 1.398 30 residues pruned to eliminate duplicates Z: 30 24.460 2.065 0.693 0.550 0.931 0.552 CB 1.330 30 residues pruned to eliminate duplicates Z: 28 25.362 2.038 0.787 0.598 0.926 0.667 CB 1.319 28 residues pruned to eliminate duplicates Z: 52 33.649 2.044 0.822 0.547 0.922 0.510 CB 1.311 52 residues pruned to eliminate duplicates Z: 30 28.549 2.079 0.753 0.608 0.966 0.655 CB 1.360 30 residues pruned to eliminate duplicates Z: 28 30.278 2.132 0.793 0.601 0.963 0.556 CB 1.438 28 residues pruned to eliminate duplicates Z: 25 27.798 2.063 0.758 0.644 1.000 0.667 CB 1.367 25 residues pruned to eliminate duplicates Z: 32 22.328 1.999 0.674 0.524 0.903 0.548 CB 1.295 32 residues pruned to eliminate duplicates Z: 31 24.099 2.030 0.620 0.561 0.967 0.567 CB 1.305 31 residues pruned to eliminate duplicates Z: 30 27.794 2.097 0.821 0.570 0.897 0.586 CB 1.410 30 residues pruned to eliminate duplicates Z: 80 36.867 1.957 0.819 0.491 0.937 0.570 CB 1.256 80 residues pruned to eliminate duplicates Z: 29 28.299 2.117 0.787 0.596 0.929 0.679 CB 1.389 29 residues pruned to eliminate duplicates Z: 29 27.823 2.054 0.850 0.583 0.929 0.500 CB 1.377 29 residues pruned to eliminate duplicates Z: 28 29.051 2.108 0.733 0.572 0.963 0.593 CB 1.482 28 residues pruned to eliminate duplicates Z: 53 26.303 1.972 0.686 0.513 0.885 0.596 CB 1.224 53 residues pruned to eliminate duplicates Z: 28 27.491 2.104 0.775 0.599 0.926 0.667 CB 1.392 28 residues pruned to eliminate duplicates Z: 64 29.145 1.981 0.655 0.518 0.921 0.587 CB 1.195 64 residues pruned to eliminate duplicates Z: 30 28.928 2.087 0.769 0.583 0.966 0.724 CB 1.392 30 residues pruned to eliminate duplicates Z: 28 30.883 2.129 0.845 0.587 0.963 0.556 CB 1.446 28 residues pruned to eliminate duplicates Z: 24 27.968 1.990 0.823 0.642 0.957 0.652 CB 1.472 24 residues pruned to eliminate duplicates Z: 53 32.348 2.008 0.800 0.519 0.962 0.519 CB 1.266 53 residues pruned to eliminate duplicates Z: 30 28.164 2.068 0.817 0.564 0.966 0.586 CB 1.355 30 residues pruned to eliminate duplicates Z: 30 23.687 1.983 0.729 0.575 0.931 0.552 CB 1.282 30 residues pruned to eliminate duplicates Z: 28 32.706 2.150 0.899 0.618 0.963 0.741 CB 1.433 28 residues pruned to eliminate duplicates Z: 78 36.981 2.005 0.774 0.517 0.948 0.545 CB 1.229 78 residues pruned to eliminate duplicates Z: 39 30.704 2.217 0.682 0.560 0.842 0.658 CB 1.497 39 residues pruned to eliminate duplicates Z: 20 19.844 2.182 0.516 0.543 0.895 0.579 CB 1.475 20 residues pruned to eliminate duplicates Z: 24 16.656 2.039 0.441 0.494 0.913 0.478 CB 1.303 24 residues pruned to eliminate duplicates Z: 20 22.997 2.199 0.649 0.550 1.000 0.579 CB 1.386 22 residues pruned to eliminate duplicates Z: 6 10.186 1.985 0.491 0.482 1.000 0.800 CA 1.566 6 residues pruned to eliminate duplicates Z: 20 24.939 2.112 0.805 0.587 0.947 0.526 CB 1.457 20 residues pruned to eliminate duplicates Z: 22 19.996 2.072 0.649 0.515 0.905 0.476 CB 1.391 22 residues pruned to eliminate duplicates Z: 16 18.470 2.152 0.926 0.451 0.867 0.600 CB 1.396 16 residues pruned to eliminate duplicates Z: 22 21.237 2.087 0.796 0.534 0.857 0.571 CB 1.395 22 residues pruned to eliminate duplicates Z: 20 20.038 2.086 0.633 0.519 0.895 0.474 CB 1.480 20 residues pruned to eliminate duplicates Z: 22 16.062 2.011 0.658 0.502 0.857 0.381 CB 1.224 22 residues pruned to eliminate duplicates Z: 6 8.117 1.766 0.712 0.445 1.000 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 25 26.064 2.252 0.808 0.567 0.917 0.625 CB 1.336 25 residues pruned to eliminate duplicates Z: 76 39.730 2.111 0.691 0.511 0.893 0.547 CB 1.423 76 residues pruned to eliminate duplicates Z: 28 22.456 2.118 0.773 0.485 0.815 0.519 CB 1.433 28 residues pruned to eliminate duplicates Z: 19 31.493 2.335 0.984 0.603 0.944 0.722 CB 1.538 19 residues pruned to eliminate duplicates Z: 20 27.112 2.320 0.767 0.571 0.895 0.789 CB 1.583 20 residues pruned to eliminate duplicates Z: 37 32.133 2.199 0.777 0.537 0.917 0.639 CB 1.442 37 residues pruned to eliminate duplicates Z: 40 28.107 2.170 0.666 0.495 0.897 0.667 CB 1.393 40 residues pruned to eliminate duplicates Z: 37 22.600 2.137 0.510 0.477 0.861 0.556 CB 1.387 37 residues pruned to eliminate duplicates Z: 28 25.631 2.251 0.747 0.492 0.926 0.667 CB 1.365 28 residues pruned to eliminate duplicates Z: 35 25.163 2.225 0.530 0.495 0.882 0.588 CB 1.444 35 residues pruned to eliminate duplicates Z: 21 22.975 2.185 0.578 0.545 0.900 0.650 CB 1.585 21 residues pruned to eliminate duplicates Z: 14 19.846 2.250 0.696 0.633 0.923 0.692 CB 1.380 14 residues pruned to eliminate duplicates Z: 57 31.481 2.090 0.726 0.484 0.875 0.607 CB 1.354 57 residues pruned to eliminate duplicates Z: 18 24.013 2.321 0.772 0.545 0.882 0.765 CB 1.535 18 residues pruned to eliminate duplicates Z: 30 32.697 2.332 0.822 0.554 0.897 0.724 CB 1.512 30 residues pruned to eliminate duplicates Z: 46 27.351 2.130 0.649 0.500 0.844 0.578 CB 1.374 46 residues pruned to eliminate duplicates Z: 38 23.015 2.128 0.631 0.461 0.892 0.459 CB 1.271 38 residues pruned to eliminate duplicates Z: 19 28.021 2.342 0.760 0.561 0.944 0.778 CB 1.600 19 residues pruned to eliminate duplicates Z: 20 12.905 1.969 0.558 0.410 0.842 0.474 CB 1.259 20 residues pruned to eliminate duplicates Z: 34 24.738 2.048 0.653 0.471 0.909 0.576 CB 1.441 34 residues pruned to eliminate duplicates Z: 58 26.844 2.021 0.676 0.434 0.895 0.509 CB 1.256 58 residues pruned to eliminate duplicates Z: 67 32.509 2.116 0.695 0.442 0.894 0.545 CB 1.326 67 residues pruned to eliminate duplicates Z: 23 14.989 1.955 0.517 0.501 0.818 0.500 CB 1.315 23 residues pruned to eliminate duplicates Z: 78 37.148 2.110 0.655 0.486 0.883 0.584 CB 1.392 78 residues pruned to eliminate duplicates Z: 58 29.843 2.118 0.673 0.485 0.860 0.596 CB 1.318 58 residues pruned to eliminate duplicates Z: 54 30.330 2.176 0.569 0.488 0.868 0.509 CB 1.423 54 residues pruned to eliminate duplicates Z: 79 34.393 2.093 0.593 0.497 0.859 0.615 CB 1.364 79 residues pruned to eliminate duplicates Z: 35 18.748 2.069 0.613 0.440 0.794 0.559 CB 1.291 35 residues pruned to eliminate duplicates Z: 36 26.463 2.218 0.560 0.505 0.857 0.629 CB 1.501 36 residues pruned to eliminate duplicates Z: 40 23.532 2.051 0.604 0.475 0.821 0.564 CB 1.432 40 residues pruned to eliminate duplicates Z: 41 24.269 1.966 0.683 0.457 0.925 0.550 CB 1.309 41 residues pruned to eliminate duplicates Z: 38 18.458 1.946 0.710 0.393 0.838 0.486 CB 1.220 38 residues pruned to eliminate duplicates Z: 13 4.822 1.840 0.114 0.251 0.833 0.500 CB 1.085 13 residues pruned to eliminate duplicates Z: 32 16.967 2.006 0.626 0.392 0.774 0.484 CB 1.353 32 residues pruned to eliminate duplicates Z: 29 19.846 2.054 0.596 0.448 0.929 0.536 CB 1.300 29 residues pruned to eliminate duplicates Z: 28 21.117 1.939 0.761 0.484 0.926 0.519 CB 1.306 28 residues pruned to eliminate duplicates Z: 59 28.861 2.018 0.723 0.474 0.879 0.534 CB 1.272 59 residues pruned to eliminate duplicates Z: 56 36.878 2.180 0.798 0.519 0.891 0.691 CB 1.397 56 residues pruned to eliminate duplicates Z: 10 7.098 1.845 0.817 0.472 0.778 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 64 36.580 2.111 0.654 0.522 0.905 0.651 CB 1.427 64 residues pruned to eliminate duplicates Z: 27 23.964 2.053 0.739 0.545 0.923 0.538 CB 1.365 95 residues pruned to eliminate duplicates Z: 7 3.829 1.332 0.792 0.370 0.833 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 20 19.230 2.069 0.845 0.429 0.842 0.421 CA 1.478 20 residues pruned to eliminate duplicates Z: 21 25.396 2.128 0.759 0.562 0.950 0.550 CB 1.504 21 residues pruned to eliminate duplicates Z: 22 25.608 2.108 0.735 0.562 0.952 0.571 CB 1.511 22 residues pruned to eliminate duplicates Z: 22 26.377 2.117 0.773 0.557 0.952 0.524 CA 1.523 22 residues pruned to eliminate duplicates Z: 20 29.364 2.192 0.950 0.598 0.947 0.632 CB 1.515 20 residues pruned to eliminate duplicates Z: 21 22.471 2.165 0.747 0.520 0.800 0.600 CB 1.629 21 residues pruned to eliminate duplicates Z: 22 21.040 2.006 0.688 0.530 0.905 0.476 CA 1.455 22 residues pruned to eliminate duplicates Z: 23 24.702 2.052 0.739 0.513 0.955 0.455 CB 1.526 23 residues pruned to eliminate duplicates Z: 22 25.134 2.106 0.702 0.565 0.952 0.524 CA 1.509 22 residues pruned to eliminate duplicates Z: 22 27.999 2.139 0.817 0.543 0.952 0.524 CB 1.582 22 residues pruned to eliminate duplicates Z: 21 30.020 2.184 0.792 0.617 0.950 0.600 CB 1.617 21 residues pruned to eliminate duplicates Z: 18 16.877 2.025 0.580 0.462 0.882 0.353 CA 1.507 18 residues pruned to eliminate duplicates Z: 11 10.820 1.712 0.558 0.505 1.000 0.600 CA 1.276 11 residues pruned to eliminate duplicates Z: 21 24.666 2.037 0.870 0.591 0.900 0.500 CB 1.474 21 residues pruned to eliminate duplicates Z: 57 25.095 2.133 0.519 0.454 0.839 0.571 CB 1.292 57 residues pruned to eliminate duplicates Z: 47 32.882 2.220 0.710 0.481 0.891 0.609 CB 1.461 47 residues pruned to eliminate duplicates Z: 70 40.210 2.146 0.715 0.471 0.913 0.594 CB 1.483 70 residues pruned to eliminate duplicates Z: 58 34.335 2.187 0.714 0.491 0.877 0.526 CB 1.395 58 residues pruned to eliminate duplicates Z: 20 24.586 2.260 0.588 0.604 0.947 0.632 CB 1.503 20 residues pruned to eliminate duplicates Z: 43 30.565 2.220 0.679 0.488 0.905 0.595 CB 1.415 43 residues pruned to eliminate duplicates Z: 110 49.043 2.115 0.665 0.514 0.899 0.578 CB 1.463 110 residues pruned to eliminate duplicates Z: 71 34.950 2.080 0.665 0.470 0.900 0.600 CB 1.382 71 residues pruned to eliminate duplicates Z: 32 31.453 2.262 0.741 0.570 0.903 0.710 CB 1.484 32 residues pruned to eliminate duplicates Z: 85 41.418 2.159 0.739 0.470 0.869 0.560 CB 1.428 85 residues pruned to eliminate duplicates Z: 112 48.811 2.136 0.651 0.512 0.901 0.568 CB 1.440 112 residues pruned to eliminate duplicates Z: 40 28.241 2.231 0.602 0.512 0.897 0.590 CB 1.393 40 residues pruned to eliminate duplicates Z: 48 32.560 2.222 0.685 0.489 0.936 0.574 CB 1.371 48 residues pruned to eliminate duplicates Z: 37 28.073 2.230 0.610 0.547 0.889 0.667 CB 1.399 37 residues pruned to eliminate duplicates Z: 42 26.642 2.152 0.646 0.457 0.878 0.659 CB 1.398 42 residues pruned to eliminate duplicates Z: 30 28.523 2.297 0.713 0.530 0.897 0.621 CB 1.458 30 residues pruned to eliminate duplicates Z: 48 33.815 2.209 0.659 0.516 0.936 0.617 CB 1.415 48 residues pruned to eliminate duplicates Z: 74 35.426 2.150 0.605 0.477 0.904 0.562 CB 1.360 74 residues pruned to eliminate duplicates Z: 55 39.292 2.216 0.642 0.569 0.944 0.648 CB 1.456 55 residues pruned to eliminate duplicates Z: 25 15.350 1.933 0.418 0.526 0.958 0.625 CB 1.162 25 residues pruned to eliminate duplicates Z: 92 41.958 2.079 0.655 0.490 0.890 0.495 CB 1.450 92 residues pruned to eliminate duplicates Z: 23 13.156 1.931 0.553 0.357 0.864 0.364 CB 1.263 23 residues pruned to eliminate duplicates Z: 82 41.666 2.135 0.694 0.490 0.914 0.568 CB 1.415 82 residues pruned to eliminate duplicates Z: 68 33.463 2.127 0.671 0.468 0.851 0.493 CB 1.397 68 residues pruned to eliminate duplicates Z: 29 22.977 2.118 0.766 0.482 0.929 0.500 CB 1.273 29 residues pruned to eliminate duplicates Z: 59 36.611 2.160 0.768 0.499 0.914 0.603 CB 1.378 59 residues pruned to eliminate duplicates Z: 112 51.342 2.148 0.692 0.525 0.892 0.505 CB 1.467 112 residues pruned to eliminate duplicates Z: 108 48.563 2.096 0.785 0.479 0.897 0.505 CB 1.428 108 residues pruned to eliminate duplicates Z: 35 29.179 2.219 0.695 0.549 0.912 0.706 CB 1.391 35 residues pruned to eliminate duplicates Z: 19 12.846 1.955 0.598 0.402 0.833 0.444 CB 1.290 19 residues pruned to eliminate duplicates Z: 26 19.153 2.024 0.666 0.438 0.960 0.400 CB 1.261 26 residues pruned to eliminate duplicates Z: 79 46.016 2.110 0.788 0.522 0.897 0.526 CB 1.506 79 residues pruned to eliminate duplicates Z: 32 22.504 1.984 0.723 0.441 0.903 0.645 CB 1.391 32 residues pruned to eliminate duplicates Z: 108 48.414 2.169 0.656 0.508 0.879 0.514 CB 1.471 108 residues pruned to eliminate duplicates Z: 31 23.923 2.051 0.938 0.420 0.900 0.633 CB 1.327 31 residues pruned to eliminate duplicates Z: 74 35.840 2.115 0.682 0.422 0.890 0.534 CB 1.436 74 residues pruned to eliminate duplicates Z: 11 21.966 2.221 0.975 0.490 1.000 0.600 CA 1.600 11 residues pruned to eliminate duplicates Z: 11 21.353 2.251 1.019 0.485 0.900 0.600 CA 1.676 11 residues pruned to eliminate duplicates Z: 15 21.179 2.063 0.771 0.523 0.929 0.571 CB 1.631 15 residues pruned to eliminate duplicates Z: 13 18.221 2.052 1.022 0.412 1.000 0.417 CB 1.389 13 residues pruned to eliminate duplicates Z: 88 46.773 2.195 0.764 0.499 0.874 0.621 CB 1.483 88 residues pruned to eliminate duplicates Z: 23 30.410 2.144 0.829 0.512 1.000 0.682 CB 1.633 23 residues pruned to eliminate duplicates Z: 26 27.290 2.012 0.892 0.503 0.960 0.680 CB 1.488 26 residues pruned to eliminate duplicates Z: 12 19.780 2.135 0.721 0.465 1.000 0.727 CA 1.682 12 residues pruned to eliminate duplicates Z: 74 36.306 2.122 0.680 0.463 0.849 0.493 CB 1.458 74 residues pruned to eliminate duplicates Z: 73 46.255 2.146 0.673 0.536 0.931 0.597 CB 1.574 73 residues pruned to eliminate duplicates Z: 41 27.302 2.016 0.659 0.494 0.925 0.625 CB 1.404 41 residues pruned to eliminate duplicates Z: 71 37.673 2.123 0.703 0.489 0.900 0.586 CB 1.400 71 residues pruned to eliminate duplicates Z: 49 29.277 2.105 0.574 0.464 0.896 0.500 CB 1.476 49 residues pruned to eliminate duplicates Z: 79 44.305 2.166 0.727 0.527 0.897 0.679 CB 1.456 79 residues pruned to eliminate duplicates Z: 28 26.608 2.062 0.813 0.509 0.963 0.667 CB 1.409 28 residues pruned to eliminate duplicates Z: 33 28.914 2.095 0.671 0.537 0.938 0.594 CB 1.502 33 residues pruned to eliminate duplicates Z: 50 31.264 2.104 0.741 0.458 0.878 0.531 CB 1.450 50 residues pruned to eliminate duplicates Z: 63 41.640 2.114 0.753 0.552 0.919 0.532 CB 1.476 63 residues pruned to eliminate duplicates Z: 77 38.432 2.074 0.673 0.479 0.895 0.513 CB 1.450 77 residues pruned to eliminate duplicates Z: 31 26.430 2.108 0.949 0.448 0.900 0.667 CB 1.377 31 residues pruned to eliminate duplicates Z: 50 30.215 2.094 0.566 0.449 0.898 0.531 CB 1.545 50 residues pruned to eliminate duplicates Z: 55 30.047 2.115 0.580 0.473 0.852 0.537 CB 1.476 55 residues pruned to eliminate duplicates Z: 39 29.222 2.064 0.740 0.447 0.921 0.553 CB 1.513 39 residues pruned to eliminate duplicates Z: 57 34.342 2.114 0.760 0.413 0.893 0.464 CB 1.512 57 residues pruned to eliminate duplicates Z: 81 44.081 2.135 0.707 0.503 0.913 0.625 CB 1.476 81 residues pruned to eliminate duplicates Z: 35 22.691 2.033 0.585 0.411 0.882 0.265 CB 1.502 35 residues pruned to eliminate duplicates Z: 63 40.379 2.110 0.719 0.547 0.919 0.500 CB 1.469 63 residues pruned to eliminate duplicates Z: 26 24.131 2.089 0.690 0.501 0.920 0.440 CB 1.484 26 residues pruned to eliminate duplicates Z: 24 20.963 2.068 0.563 0.514 0.870 0.609 CB 1.534 24 residues pruned to eliminate duplicates Z: 109 51.286 2.148 0.762 0.532 0.870 0.583 CB 1.452 109 residues pruned to eliminate duplicates Z: 109 58.205 2.182 0.789 0.532 0.926 0.583 CB 1.501 109 residues pruned to eliminate duplicates Z: 23 22.606 2.073 0.631 0.486 0.909 0.500 CB 1.591 23 residues pruned to eliminate duplicates Z: 20 24.390 2.120 0.682 0.531 0.895 0.421 CB 1.700 20 residues pruned to eliminate duplicates Z: 54 28.894 2.060 0.572 0.527 0.811 0.434 CB 1.470 54 residues pruned to eliminate duplicates Z: 76 43.503 2.069 0.729 0.536 0.893 0.560 CB 1.517 76 residues pruned to eliminate duplicates Z: 75 38.405 2.094 0.663 0.463 0.905 0.541 CB 1.470 75 residues pruned to eliminate duplicates Z: 59 29.561 2.057 0.593 0.435 0.862 0.483 CB 1.469 59 residues pruned to eliminate duplicates Z: 51 38.130 2.075 0.803 0.532 0.900 0.440 CB 1.552 51 residues pruned to eliminate duplicates Z: 11 12.706 1.951 0.311 0.686 0.900 0.500 CB 1.473 11 residues pruned to eliminate duplicates Z: 73 47.418 2.123 0.738 0.528 0.958 0.528 CB 1.537 73 residues pruned to eliminate duplicates Z: 6 2.189 1.679 0.424 0.419 0.400 0.200 CB 1.114 6 residues pruned to eliminate duplicates Z: 55 33.507 2.016 0.687 0.534 0.870 0.463 CB 1.490 55 residues pruned to eliminate duplicates Z: 35 25.507 2.108 0.720 0.423 0.824 0.412 CB 1.587 35 residues pruned to eliminate duplicates Z: 37 23.144 2.068 0.540 0.427 0.861 0.417 CB 1.517 37 residues pruned to eliminate duplicates Z: 54 30.842 2.047 0.732 0.527 0.792 0.453 CB 1.468 54 residues pruned to eliminate duplicates Z: 54 36.921 2.050 0.791 0.543 0.868 0.491 CB 1.526 54 residues pruned to eliminate duplicates Z: 74 38.691 2.109 0.732 0.449 0.877 0.521 CB 1.489 74 residues pruned to eliminate duplicates Z: 31 30.027 2.053 0.825 0.581 0.900 0.500 CB 1.504 31 residues pruned to eliminate duplicates Z: 52 37.254 2.121 0.662 0.561 0.902 0.471 CB 1.546 52 residues pruned to eliminate duplicates Z: 55 37.893 2.149 0.798 0.464 0.926 0.500 CB 1.495 55 residues pruned to eliminate duplicates Z: 44 30.443 2.135 0.701 0.438 0.884 0.488 CB 1.542 44 residues pruned to eliminate duplicates Z: 31 28.575 2.041 0.724 0.586 0.967 0.667 CB 1.412 31 residues pruned to eliminate duplicates Z: 54 34.236 2.067 0.666 0.533 0.887 0.453 CB 1.490 54 residues pruned to eliminate duplicates Z: 105 53.154 2.147 0.786 0.539 0.904 0.635 CB 1.448 105 residues pruned to eliminate duplicates Z: 52 36.578 2.124 0.649 0.562 0.922 0.529 CB 1.493 52 residues pruned to eliminate duplicates Z: 54 35.320 2.058 0.789 0.524 0.906 0.528 CB 1.421 54 residues pruned to eliminate duplicates Z: 80 42.829 2.072 0.688 0.513 0.924 0.633 CB 1.472 80 residues pruned to eliminate duplicates Z: 54 35.553 2.048 0.723 0.521 0.925 0.585 CB 1.467 54 residues pruned to eliminate duplicates Z: 29 32.866 2.148 0.830 0.625 0.964 0.679 CB 1.456 29 residues pruned to eliminate duplicates Z: 14 24.736 1.913 0.893 0.780 1.000 0.615 CB 1.480 13 residues pruned to eliminate duplicates Z: 10 30.023 2.070 1.181 0.921 1.000 0.444 CB 1.560 11 residues pruned to eliminate duplicates Z: 11 21.626 1.966 0.905 0.836 0.900 0.600 CA 1.519 11 residues pruned to eliminate duplicates Z: 74 48.178 2.138 0.772 0.543 0.932 0.644 CB 1.532 74 residues pruned to eliminate duplicates Z: 12 18.787 1.740 0.899 0.882 1.000 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 31 28.357 2.040 0.757 0.596 0.933 0.600 CB 1.411 31 residues pruned to eliminate duplicates Z: 108 53.351 2.155 0.738 0.531 0.916 0.589 CB 1.458 108 residues pruned to eliminate duplicates Z: 31 25.358 2.030 0.667 0.534 0.900 0.733 CB 1.471 31 residues pruned to eliminate duplicates Z: 52 41.193 2.118 0.791 0.564 0.941 0.569 CB 1.518 52 residues pruned to eliminate duplicates Z: 13 32.428 2.125 0.979 0.838 1.000 0.833 CB 1.664 13 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 5 B: 185 CC for partial structure against native data = 42.99 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.366, Connect. = 0.689 for dens.mod. cycle 1 = 0.300, Contrast = 0.428, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.504, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.514, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.515, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.523, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.530, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1892 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 59 33.916 2.166 0.606 0.486 0.897 0.655 CB 1.447 B: 57 34.762 2.225 0.541 0.487 0.929 0.536 CB 1.478 C: 50 30.019 2.144 0.533 0.488 0.918 0.571 CB 1.438 50 residues pruned to eliminate duplicates D: 11 14.430 1.941 0.336 0.810 0.900 0.900 CA 1.493 11 residues pruned to eliminate duplicates E: 11 15.515 1.930 0.190 0.895 1.000 0.800 CA 1.531 11 residues pruned to eliminate duplicates F: 61 38.623 2.219 0.680 0.489 0.883 0.617 CB 1.531 59 residues pruned to eliminate duplicates G: 28 18.654 2.064 0.592 0.421 0.815 0.407 CB 1.455 9 residues pruned to eliminate duplicates H: 9 13.029 2.221 -0.030 0.901 1.000 0.875 CA 1.526 9 residues pruned to eliminate duplicates I: 35 31.828 2.328 0.627 0.522 0.882 0.706 CB 1.597 35 residues pruned to eliminate duplicates J: 30 29.778 2.359 0.666 0.557 0.862 0.621 CB 1.543 30 residues pruned to eliminate duplicates K: 17 29.752 2.476 0.766 0.606 0.938 0.688 CB 1.640 17 residues pruned to eliminate duplicates L: 29 34.657 2.415 0.635 0.565 0.893 0.607 CB 1.744 29 residues pruned to eliminate duplicates M: 60 33.511 2.197 0.528 0.485 0.915 0.644 CB 1.441 60 residues pruned to eliminate duplicates N: 10 15.459 2.089 0.206 0.871 1.000 0.778 CA 1.491 10 residues pruned to eliminate duplicates O: 9 18.393 2.280 0.245 0.891 1.000 0.875 CA 1.647 9 residues pruned to eliminate duplicates P: 8 19.184 2.302 0.529 0.865 0.857 0.857 CA 1.760 8 residues pruned to eliminate duplicates Q: 18 13.150 2.066 0.589 0.404 0.824 0.412 CB 1.305 18 residues pruned to eliminate duplicates R: 32 25.377 2.097 0.723 0.452 0.903 0.581 CB 1.468 27 residues pruned to eliminate duplicates S: 45 31.274 2.076 0.682 0.499 0.909 0.568 CB 1.486 28 residues pruned to eliminate duplicates T: 9 15.792 2.259 0.064 0.879 1.000 0.875 CB 1.684 9 residues pruned to eliminate duplicates U: 58 36.412 2.213 0.674 0.450 0.912 0.474 CB 1.502 58 residues pruned to eliminate duplicates V: 57 29.851 2.083 0.608 0.425 0.893 0.446 CB 1.443 44 residues pruned to eliminate duplicates W: 56 31.664 2.242 0.466 0.527 0.855 0.564 CB 1.479 56 residues pruned to eliminate duplicates X: 8 14.976 2.121 0.163 0.874 1.000 1.000 CB 1.670 8 residues pruned to eliminate duplicates Y: 10 15.282 1.733 0.485 0.894 1.000 0.889 CA 1.420 Z: 29 21.129 2.047 0.666 0.432 0.821 0.643 CB 1.529 10 residues pruned to eliminate duplicates Z: 42 27.178 2.067 0.736 0.500 0.927 0.732 CB 1.276 42 residues pruned to eliminate duplicates Z: 45 30.636 2.075 0.633 0.505 0.909 0.568 CB 1.491 45 residues pruned to eliminate duplicates Z: 30 17.831 2.112 0.491 0.438 0.793 0.448 CB 1.414 30 residues pruned to eliminate duplicates Z: 11 12.401 1.973 0.544 0.531 0.900 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 62 33.945 2.158 0.608 0.513 0.885 0.656 CB 1.397 62 residues pruned to eliminate duplicates Z: 10 17.197 2.082 0.208 0.883 1.000 0.778 CA 1.648 10 residues pruned to eliminate duplicates Z: 77 39.215 2.021 0.642 0.504 0.934 0.592 CB 1.445 58 residues pruned to eliminate duplicates Z: 11 15.552 1.897 0.330 0.814 1.000 0.800 CA 1.483 11 residues pruned to eliminate duplicates Z: 10 11.929 2.065 1.295 0.407 0.778 0.333 CB 1.189 10 residues pruned to eliminate duplicates Z: 9 21.364 2.234 0.442 0.899 1.000 0.750 CA 1.676 9 residues pruned to eliminate duplicates Z: 10 17.462 2.045 0.425 0.819 1.000 0.667 CA 1.514 10 residues pruned to eliminate duplicates Z: 51 25.076 2.018 0.648 0.447 0.860 0.580 CB 1.310 43 residues pruned to eliminate duplicates Z: 20 19.567 2.025 0.541 0.521 0.947 0.579 CB 1.487 20 residues pruned to eliminate duplicates Z: 23 17.522 1.993 0.611 0.548 0.773 0.409 CB 1.437 23 residues pruned to eliminate duplicates Z: 60 30.984 2.066 0.761 0.442 0.864 0.508 CB 1.362 60 residues pruned to eliminate duplicates Z: 10 16.533 1.675 0.773 0.903 1.000 0.889 CB 1.322 10 residues pruned to eliminate duplicates Z: 80 37.481 2.162 0.674 0.492 0.835 0.532 CB 1.406 80 residues pruned to eliminate duplicates Z: 17 14.272 1.841 0.657 0.464 0.938 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 19 16.156 2.059 0.614 0.487 0.778 0.556 CA 1.493 19 residues pruned to eliminate duplicates Z: 10 15.925 1.711 0.593 0.911 1.000 0.778 CA 1.380 10 residues pruned to eliminate duplicates Z: 59 34.301 2.210 0.585 0.476 0.897 0.603 CB 1.469 59 residues pruned to eliminate duplicates Z: 20 19.190 2.052 0.734 0.585 0.842 0.526 CB 1.354 20 residues pruned to eliminate duplicates Z: 43 24.414 2.172 0.422 0.468 0.881 0.619 CB 1.430 43 residues pruned to eliminate duplicates Z: 39 24.417 1.989 0.576 0.438 0.947 0.526 CB 1.421 39 residues pruned to eliminate duplicates Z: 10 19.578 2.080 0.708 0.847 0.889 0.778 CB 1.535 10 residues pruned to eliminate duplicates Z: 6 11.007 1.939 0.400 0.802 1.000 0.600 CA 1.392 6 residues pruned to eliminate duplicates Z: 22 25.727 2.044 0.824 0.533 1.000 0.571 CB 1.458 22 residues pruned to eliminate duplicates Z: 9 17.957 2.239 0.239 0.882 1.000 0.750 CA 1.656 9 residues pruned to eliminate duplicates Z: 6 4.229 1.700 0.336 0.783 0.600 0.600 CA 1.082 6 residues pruned to eliminate duplicates Z: 23 14.010 2.188 0.607 0.327 0.773 0.455 CB 1.329 23 residues pruned to eliminate duplicates Z: 33 19.986 2.002 0.643 0.407 0.906 0.625 CB 1.307 33 residues pruned to eliminate duplicates Z: 9 15.954 1.812 0.543 0.876 1.000 0.875 CB 1.466 9 residues pruned to eliminate duplicates Z: 83 38.032 2.128 0.568 0.454 0.902 0.524 CB 1.462 84 residues pruned to eliminate duplicates Z: 11 16.989 1.779 0.682 0.895 1.000 1.000 CB 1.288 13 residues pruned to eliminate duplicates Z: 52 36.767 2.072 0.716 0.556 0.941 0.569 CB 1.456 52 residues pruned to eliminate duplicates Z: 12 12.641 2.451 0.419 0.346 0.727 0.636 CB 1.780 12 residues pruned to eliminate duplicates Z: 11 19.086 2.163 1.186 0.484 0.900 0.800 CB 1.440 11 residues pruned to eliminate duplicates Z: 44 23.820 1.966 0.749 0.454 0.907 0.581 CB 1.221 35 residues pruned to eliminate duplicates Z: 14 12.537 1.890 0.482 0.450 1.000 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 9 17.087 2.158 0.356 0.883 1.000 0.625 CA 1.492 9 residues pruned to eliminate duplicates Z: 9 16.017 2.185 0.374 0.889 0.875 0.750 CA 1.552 9 residues pruned to eliminate duplicates Z: 44 23.574 2.001 0.537 0.417 0.930 0.512 CB 1.370 44 residues pruned to eliminate duplicates Z: 63 27.014 1.963 0.585 0.455 0.887 0.532 CB 1.302 63 residues pruned to eliminate duplicates Z: 40 23.816 1.987 0.657 0.469 0.846 0.615 CB 1.412 40 residues pruned to eliminate duplicates Z: 11 20.817 1.849 0.843 0.926 1.000 0.900 CB 1.354 11 residues pruned to eliminate duplicates Z: 22 19.443 2.071 0.724 0.524 0.952 0.571 CB 1.219 22 residues pruned to eliminate duplicates Z: 22 18.251 2.097 0.516 0.546 0.857 0.571 CB 1.397 22 residues pruned to eliminate duplicates Z: 7 17.652 2.096 0.453 0.897 1.000 0.667 CB 1.694 7 residues pruned to eliminate duplicates Z: 17 13.741 1.962 0.751 0.469 0.875 0.688 CB 1.179 17 residues pruned to eliminate duplicates Z: 78 39.344 2.107 0.703 0.516 0.883 0.558 CB 1.393 78 residues pruned to eliminate duplicates Z: 20 22.606 2.031 0.828 0.592 0.842 0.632 CA 1.520 20 residues pruned to eliminate duplicates Z: 27 22.990 2.039 0.834 0.479 0.885 0.654 CB 1.392 27 residues pruned to eliminate duplicates Z: 54 32.266 1.992 0.712 0.529 0.906 0.528 CB 1.393 53 residues pruned to eliminate duplicates Z: 49 28.718 2.013 0.491 0.578 0.917 0.562 CB 1.398 50 residues pruned to eliminate duplicates Z: 87 43.784 2.187 0.544 0.491 0.907 0.593 CB 1.555 89 residues pruned to eliminate duplicates Z: 21 15.523 1.960 0.618 0.454 0.950 0.550 CB 1.207 21 residues pruned to eliminate duplicates Z: 18 21.092 1.900 0.680 0.760 0.941 0.824 CA 1.351 18 residues pruned to eliminate duplicates Z: 109 49.584 2.146 0.601 0.519 0.935 0.537 CB 1.458 109 residues pruned to eliminate duplicates Z: 9 20.543 2.264 0.441 0.884 1.000 0.625 CA 1.609 9 residues pruned to eliminate duplicates Z: 20 22.137 2.191 0.588 0.571 0.895 0.526 CB 1.523 20 residues pruned to eliminate duplicates Z: 28 22.340 2.179 0.668 0.522 0.852 0.667 CB 1.359 28 residues pruned to eliminate duplicates Z: 9 13.580 1.840 0.439 0.800 1.000 0.500 CA 1.395 9 residues pruned to eliminate duplicates Z: 20 22.997 2.157 0.796 0.605 0.895 0.526 CB 1.377 20 residues pruned to eliminate duplicates Z: 64 29.151 2.062 0.595 0.450 0.857 0.492 CB 1.371 64 residues pruned to eliminate duplicates Z: 49 26.776 2.005 0.658 0.499 0.896 0.542 CB 1.299 49 residues pruned to eliminate duplicates Z: 75 42.661 2.201 0.600 0.522 0.905 0.595 CB 1.521 75 residues pruned to eliminate duplicates Z: 12 15.577 1.695 0.609 0.916 1.000 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 97 46.318 2.159 0.689 0.493 0.885 0.562 CB 1.474 97 residues pruned to eliminate duplicates Z: 58 35.065 2.204 0.730 0.508 0.895 0.649 CB 1.351 58 residues pruned to eliminate duplicates Z: 35 17.646 1.842 0.531 0.419 0.882 0.529 CB 1.323 35 residues pruned to eliminate duplicates Z: 29 19.486 1.928 0.853 0.485 0.893 0.643 CB 1.173 29 residues pruned to eliminate duplicates Z: 7 5.767 1.630 0.143 0.843 1.000 0.667 CB 0.941 Z: 8 10.714 2.033 0.575 0.476 0.857 0.857 CB 1.510 8 residues pruned to eliminate duplicates Z: 51 26.190 1.945 0.673 0.447 0.920 0.480 CB 1.306 51 residues pruned to eliminate duplicates Z: 11 15.839 1.876 0.703 0.856 0.900 0.600 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 11.026 1.788 0.394 0.481 1.000 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 19 6.435 1.772 0.290 0.295 0.722 0.278 CA 1.156 19 residues pruned to eliminate duplicates Z: 21 16.148 2.098 0.570 0.550 0.900 0.550 CB 1.160 21 residues pruned to eliminate duplicates Z: 10 11.979 1.792 1.381 0.476 0.778 0.556 CA 1.233 10 residues pruned to eliminate duplicates Z: 98 45.242 2.096 0.698 0.516 0.928 0.588 CB 1.369 96 residues pruned to eliminate duplicates Z: 66 37.481 2.222 0.632 0.483 0.892 0.538 CB 1.461 66 residues pruned to eliminate duplicates Z: 8 14.049 1.812 0.557 0.888 1.000 0.714 CB 1.356 8 residues pruned to eliminate duplicates Z: 11 12.883 1.587 0.411 0.883 1.000 0.800 CB 1.315 11 residues pruned to eliminate duplicates Z: 31 20.860 2.061 0.844 0.335 0.900 0.500 CB 1.334 31 residues pruned to eliminate duplicates Z: 7 16.265 2.130 0.314 0.898 1.000 0.667 CB 1.697 7 residues pruned to eliminate duplicates Z: 6 6.557 1.637 0.257 0.849 1.000 1.000 CB 1.055 6 residues pruned to eliminate duplicates Z: 23 21.969 2.031 0.617 0.570 0.909 0.455 CA 1.466 23 residues pruned to eliminate duplicates Z: 6 7.059 1.702 0.487 0.845 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates Z: 10 9.445 1.966 0.948 0.257 0.889 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 25 22.564 1.771 0.888 0.626 0.958 0.750 CB 1.276 18 residues pruned to eliminate duplicates Z: 9 12.252 1.930 0.601 0.542 1.000 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 26 18.333 2.072 0.573 0.392 0.960 0.640 CB 1.314 26 residues pruned to eliminate duplicates Z: 59 29.356 2.064 0.595 0.443 0.914 0.414 CB 1.358 59 residues pruned to eliminate duplicates Z: 20 22.021 2.135 0.733 0.512 0.947 0.579 CA 1.425 20 residues pruned to eliminate duplicates Z: 13 14.929 1.976 0.612 0.608 1.000 0.750 CA 1.221 13 residues pruned to eliminate duplicates Z: 14 15.599 2.154 0.567 0.590 0.769 0.462 CA 1.528 14 residues pruned to eliminate duplicates Z: 6 3.122 1.493 0.446 0.482 0.600 0.400 CA 1.098 6 residues pruned to eliminate duplicates Z: 18 14.556 2.007 0.500 0.464 0.824 0.471 CA 1.477 18 residues pruned to eliminate duplicates Z: 7 5.876 1.621 0.285 0.745 0.833 0.500 CA 1.110 7 residues pruned to eliminate duplicates Z: 32 18.672 1.885 0.762 0.436 0.871 0.581 CB 1.239 32 residues pruned to eliminate duplicates Z: 7 7.642 1.858 0.029 0.852 0.833 0.833 C 1.448 7 residues pruned to eliminate duplicates Z: 7 8.105 1.759 0.182 0.890 1.000 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 7 14.515 1.966 0.463 0.885 1.000 0.500 CB 1.489 7 residues pruned to eliminate duplicates Z: 22 19.277 2.066 0.562 0.559 1.000 0.571 CB 1.231 22 residues pruned to eliminate duplicates Z: 10 15.388 1.692 0.668 0.872 1.000 1.000 CA 1.325 10 residues pruned to eliminate duplicates Z: 7 7.931 1.595 0.465 0.874 1.000 0.833 CB 1.008 7 residues pruned to eliminate duplicates Z: 58 33.422 2.197 0.591 0.490 0.895 0.561 CB 1.430 58 residues pruned to eliminate duplicates Z: 16 14.276 2.017 0.685 0.528 0.933 0.800 CB 1.130 16 residues pruned to eliminate duplicates Z: 8 9.851 2.006 0.574 0.477 0.857 0.857 CA 1.408 8 residues pruned to eliminate duplicates Z: 18 12.432 2.031 0.252 0.555 0.941 0.706 CB 1.194 18 residues pruned to eliminate duplicates Z: 21 15.113 1.849 0.771 0.533 0.900 0.350 CB 1.110 21 residues pruned to eliminate duplicates Z: 21 21.789 2.144 0.683 0.590 0.850 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 11 12.936 2.100 0.418 0.552 0.900 0.600 CB 1.451 11 residues pruned to eliminate duplicates Z: 51 37.097 2.227 0.716 0.542 0.900 0.640 CB 1.465 51 residues pruned to eliminate duplicates Z: 34 14.223 1.885 0.529 0.416 0.818 0.636 CB 1.147 34 residues pruned to eliminate duplicates Z: 9 13.386 1.818 0.368 0.885 1.000 0.750 C 1.374 9 residues pruned to eliminate duplicates Z: 32 17.557 1.823 0.538 0.460 0.935 0.548 CB 1.253 32 residues pruned to eliminate duplicates Z: 10 16.827 2.121 0.648 0.566 1.000 0.889 CB 1.505 10 residues pruned to eliminate duplicates Z: 20 24.717 2.107 0.805 0.606 0.895 0.579 CB 1.506 20 residues pruned to eliminate duplicates Z: 8 12.126 1.798 0.506 0.881 0.857 0.857 CA 1.430 8 residues pruned to eliminate duplicates Z: 9 11.678 1.698 0.337 0.927 1.000 1.000 CB 1.274 9 residues pruned to eliminate duplicates Z: 8 9.014 1.700 0.439 0.896 1.000 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 9 6.882 1.612 0.363 0.548 0.875 0.500 C 1.207 9 residues pruned to eliminate duplicates Z: 9 12.442 1.807 0.528 0.853 0.875 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 7 9.009 1.613 0.775 0.847 0.833 0.833 CA 1.144 7 residues pruned to eliminate duplicates Z: 12 19.027 2.106 0.497 0.680 0.909 0.727 CA 1.696 12 residues pruned to eliminate duplicates Z: 21 21.031 1.979 0.772 0.579 0.900 0.650 CB 1.382 21 residues pruned to eliminate duplicates Z: 6 4.619 1.639 0.401 0.856 1.000 0.800 CB 0.663 6 residues pruned to eliminate duplicates Z: 40 22.927 2.001 0.594 0.457 0.821 0.641 CB 1.466 40 residues pruned to eliminate duplicates Z: 12 17.949 1.914 0.714 0.541 1.000 0.818 C 1.585 12 residues pruned to eliminate duplicates Z: 20 11.563 2.113 0.404 0.525 0.737 0.421 CB 1.184 20 residues pruned to eliminate duplicates Z: 31 30.965 1.970 0.744 0.642 0.967 0.667 CB 1.491 31 residues pruned to eliminate duplicates Z: 8 8.001 1.758 0.179 0.914 1.000 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 19 12.784 2.000 0.589 0.417 0.778 0.444 CB 1.330 19 residues pruned to eliminate duplicates Z: 6 6.169 1.740 0.514 0.763 0.800 0.600 CB 1.036 6 residues pruned to eliminate duplicates Z: 17 17.945 2.029 0.756 0.481 0.875 0.562 CA 1.467 17 residues pruned to eliminate duplicates Z: 11 18.278 1.864 0.815 0.847 1.000 0.700 CA 1.269 11 residues pruned to eliminate duplicates Z: 57 27.665 1.969 0.597 0.512 0.857 0.536 CB 1.354 53 residues pruned to eliminate duplicates Z: 7 6.994 1.783 0.368 0.732 0.667 0.667 CB 1.425 7 residues pruned to eliminate duplicates Z: 7 8.501 1.975 0.340 0.558 1.000 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 9 22.695 2.085 0.841 0.894 1.000 0.750 CA 1.499 9 residues pruned to eliminate duplicates Z: 10 16.672 1.802 0.667 0.877 1.000 0.778 CB 1.344 14 residues pruned to eliminate duplicates Z: 16 15.689 2.242 0.736 0.383 0.800 0.533 CB 1.474 16 residues pruned to eliminate duplicates Z: 15 18.368 2.333 0.740 0.429 0.857 0.643 CB 1.519 15 residues pruned to eliminate duplicates Z: 8 8.522 1.753 0.467 0.615 1.000 0.571 CA 1.124 8 residues pruned to eliminate duplicates Z: 13 15.011 2.004 0.592 0.609 1.000 0.667 CA 1.224 13 residues pruned to eliminate duplicates Z: 22 17.018 2.031 0.601 0.496 0.857 0.333 CA 1.338 22 residues pruned to eliminate duplicates Z: 20 24.112 2.066 0.628 0.570 1.000 0.684 CB 1.537 20 residues pruned to eliminate duplicates Z: 7 6.232 1.750 -0.024 0.888 1.000 0.833 CA 1.073 7 residues pruned to eliminate duplicates Z: 20 23.686 2.185 0.642 0.601 1.000 0.526 CB 1.376 23 residues pruned to eliminate duplicates Z: 24 23.905 2.042 0.771 0.500 0.913 0.522 CB 1.510 24 residues pruned to eliminate duplicates Z: 23 22.402 2.043 0.652 0.548 0.955 0.409 CB 1.414 23 residues pruned to eliminate duplicates Z: 8 10.686 1.797 0.390 0.865 0.857 0.714 CA 1.383 8 residues pruned to eliminate duplicates Z: 26 26.862 2.028 0.760 0.527 0.960 0.720 CB 1.526 26 residues pruned to eliminate duplicates Z: 11 19.162 2.161 0.752 0.646 1.000 0.800 CB 1.397 11 residues pruned to eliminate duplicates Z: 10 23.604 2.006 0.884 0.926 1.000 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 35 29.891 2.264 0.757 0.532 0.853 0.735 CB 1.463 35 residues pruned to eliminate duplicates Z: 18 19.675 2.140 0.581 0.584 0.882 0.412 CB 1.474 18 residues pruned to eliminate duplicates Z: 58 34.311 2.265 0.546 0.521 0.877 0.614 CB 1.449 58 residues pruned to eliminate duplicates Z: 8 14.845 1.913 0.676 0.861 0.857 0.571 CA 1.501 8 residues pruned to eliminate duplicates Z: 27 21.004 1.921 0.619 0.566 1.000 0.577 CB 1.243 27 residues pruned to eliminate duplicates Z: 48 26.946 2.071 0.644 0.465 0.830 0.468 CB 1.441 48 residues pruned to eliminate duplicates Z: 8 5.895 1.679 0.131 0.625 0.857 0.571 CA 1.217 7 residues pruned to eliminate duplicates Z: 16 14.118 2.228 0.615 0.432 0.733 0.600 CB 1.482 16 residues pruned to eliminate duplicates Z: 24 16.224 1.983 0.503 0.454 0.913 0.565 CB 1.302 24 residues pruned to eliminate duplicates Z: 8 10.728 1.873 0.692 0.371 1.000 0.286 CA 1.468 8 residues pruned to eliminate duplicates Z: 24 20.653 1.786 0.839 0.523 1.000 0.696 CB 1.282 24 residues pruned to eliminate duplicates Z: 14 14.942 2.121 0.528 0.503 0.923 0.462 CB 1.381 14 residues pruned to eliminate duplicates Z: 52 27.703 1.977 0.802 0.472 0.922 0.608 CB 1.216 52 residues pruned to eliminate duplicates Z: 6 6.640 1.526 0.228 0.763 1.000 0.600 CA 1.254 6 residues pruned to eliminate duplicates Z: 19 24.261 2.064 0.982 0.610 0.944 0.611 CB 1.334 20 residues pruned to eliminate duplicates Z: 12 19.051 2.094 0.708 0.656 1.000 0.818 CA 1.389 12 residues pruned to eliminate duplicates Z: 7 7.269 1.762 0.403 0.910 1.000 0.667 CB 0.851 7 residues pruned to eliminate duplicates Z: 38 27.541 2.178 0.672 0.497 0.892 0.595 CB 1.398 38 residues pruned to eliminate duplicates Z: 7 4.813 1.827 0.355 0.385 0.833 0.500 CB 1.076 Z: 6 7.234 1.639 0.640 0.849 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 45 37.539 2.300 0.690 0.515 0.909 0.659 CB 1.578 45 residues pruned to eliminate duplicates Z: 7 8.011 1.769 0.371 0.903 1.000 1.000 CB 0.961 7 residues pruned to eliminate duplicates Z: 15 18.984 2.096 0.943 0.504 0.929 0.643 CB 1.336 15 residues pruned to eliminate duplicates Z: 8 9.651 1.745 0.636 0.904 1.000 0.714 CB 0.910 8 residues pruned to eliminate duplicates Z: 8 14.080 1.924 0.332 0.890 1.000 0.857 CA 1.494 8 residues pruned to eliminate duplicates Z: 22 16.228 1.901 0.560 0.464 0.905 0.571 CB 1.369 22 residues pruned to eliminate duplicates Z: 56 29.428 2.144 0.607 0.444 0.873 0.582 CB 1.399 56 residues pruned to eliminate duplicates Z: 22 21.562 2.022 0.665 0.557 0.952 0.667 CB 1.388 22 residues pruned to eliminate duplicates Z: 7 5.658 1.700 0.382 0.906 1.000 0.833 CB 0.699 7 residues pruned to eliminate duplicates Z: 17 26.633 2.313 0.770 0.605 0.875 0.688 CB 1.682 17 residues pruned to eliminate duplicates Z: 6 5.010 1.883 0.541 0.471 0.800 0.600 CB 0.994 Z: 12 6.667 1.830 0.348 0.327 0.727 0.455 C 1.354 12 residues pruned to eliminate duplicates Z: 7 9.570 1.719 0.305 0.899 1.000 1.000 CB 1.244 7 residues pruned to eliminate duplicates Z: 24 18.402 1.912 0.851 0.480 0.913 0.696 CB 1.212 24 residues pruned to eliminate duplicates Z: 10 11.272 1.972 0.843 0.241 0.889 0.556 CA 1.570 10 residues pruned to eliminate duplicates Z: 14 20.646 2.130 0.498 0.650 1.000 0.769 CB 1.560 14 residues pruned to eliminate duplicates Z: 10 10.987 1.764 0.326 0.889 1.000 1.000 CA 1.127 10 residues pruned to eliminate duplicates Z: 9 9.253 2.026 0.446 0.490 0.875 0.500 CA 1.290 9 residues pruned to eliminate duplicates Z: 11 11.590 1.577 0.306 0.897 1.000 0.800 CB 1.274 11 residues pruned to eliminate duplicates Z: 50 18.279 1.924 0.527 0.426 0.796 0.429 CB 1.206 50 residues pruned to eliminate duplicates Z: 9 7.144 1.626 0.852 0.372 0.875 0.625 CA 1.099 5 residues pruned to eliminate duplicates Z: 76 40.205 2.180 0.534 0.507 0.920 0.560 CB 1.499 76 residues pruned to eliminate duplicates Z: 9 11.275 1.742 0.571 0.840 0.875 0.625 CA 1.242 9 residues pruned to eliminate duplicates Z: 35 24.937 2.231 0.624 0.479 0.824 0.588 CB 1.464 35 residues pruned to eliminate duplicates Z: 23 13.532 1.737 0.765 0.540 0.864 0.455 CB 1.048 23 residues pruned to eliminate duplicates Z: 21 28.979 2.123 0.874 0.611 0.950 0.500 CA 1.543 21 residues pruned to eliminate duplicates Z: 10 17.829 1.800 0.865 0.893 1.000 0.444 CA 1.271 10 residues pruned to eliminate duplicates Z: 13 24.500 2.489 0.864 0.532 0.917 0.750 CB 1.612 13 residues pruned to eliminate duplicates Z: 32 26.283 1.982 0.579 0.576 0.968 0.613 CB 1.450 32 residues pruned to eliminate duplicates Z: 7 5.409 1.587 0.399 0.853 0.667 0.500 CA 1.104 7 residues pruned to eliminate duplicates Z: 24 22.296 2.086 0.736 0.444 0.913 0.478 CB 1.489 24 residues pruned to eliminate duplicates Z: 19 15.364 1.972 0.705 0.432 0.778 0.444 CA 1.485 19 residues pruned to eliminate duplicates Z: 10 12.685 1.979 0.507 0.553 1.000 0.556 CB 1.347 10 residues pruned to eliminate duplicates Z: 80 38.367 2.159 0.647 0.470 0.848 0.557 CB 1.475 80 residues pruned to eliminate duplicates Z: 23 20.613 2.079 0.707 0.479 0.909 0.591 CB 1.391 23 residues pruned to eliminate duplicates Z: 8 3.190 1.813 0.585 0.227 0.571 0.429 CB 1.011 8 residues pruned to eliminate duplicates Z: 57 34.649 2.144 0.599 0.476 0.911 0.661 CB 1.518 57 residues pruned to eliminate duplicates Z: 29 22.267 2.014 0.532 0.462 0.964 0.571 CB 1.471 29 residues pruned to eliminate duplicates Z: 57 35.199 2.155 0.694 0.518 0.893 0.643 CB 1.418 57 residues pruned to eliminate duplicates Z: 30 22.887 2.062 0.451 0.515 0.931 0.552 CB 1.503 30 residues pruned to eliminate duplicates Z: 96 42.785 2.114 0.617 0.509 0.916 0.568 CB 1.390 96 residues pruned to eliminate duplicates Z: 6 6.480 1.540 1.067 0.693 1.000 0.600 CB 0.763 6 residues pruned to eliminate duplicates Z: 21 19.376 2.088 0.601 0.537 0.800 0.450 CB 1.562 21 residues pruned to eliminate duplicates Z: 8 15.719 1.852 0.601 0.903 1.000 0.714 CB 1.428 9 residues pruned to eliminate duplicates Z: 18 23.904 2.280 0.844 0.517 0.882 0.765 CB 1.536 18 residues pruned to eliminate duplicates Z: 41 29.987 2.141 0.746 0.474 0.875 0.550 CB 1.488 41 residues pruned to eliminate duplicates Z: 7 4.287 1.699 0.586 0.240 0.667 0.500 CB 1.316 7 residues pruned to eliminate duplicates Z: 16 20.881 2.259 0.775 0.490 0.933 0.733 CB 1.455 16 residues pruned to eliminate duplicates Z: 18 15.052 1.980 0.654 0.477 0.824 0.588 CA 1.384 18 residues pruned to eliminate duplicates Z: 9 13.796 2.074 0.121 0.878 1.000 0.750 CB 1.522 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.595 1.740 0.386 0.277 1.000 1.000 CA 1.098 Z: 7 4.541 1.659 0.421 0.374 0.833 0.667 CB 1.079 7 residues pruned to eliminate duplicates Z: 13 16.476 2.052 0.668 0.566 0.917 0.583 CA 1.422 13 residues pruned to eliminate duplicates Z: 53 31.966 2.198 0.656 0.560 0.865 0.615 CB 1.327 53 residues pruned to eliminate duplicates Z: 21 21.073 2.104 0.690 0.567 1.000 0.600 CB 1.242 21 residues pruned to eliminate duplicates Z: 28 28.827 2.195 0.830 0.557 0.852 0.556 CB 1.534 27 residues pruned to eliminate duplicates Z: 6 7.751 1.974 0.707 0.429 0.800 0.400 CB 1.384 6 residues pruned to eliminate duplicates Z: 23 16.109 2.086 0.593 0.521 0.864 0.500 CB 1.172 23 residues pruned to eliminate duplicates Z: 26 21.602 2.159 0.583 0.457 0.920 0.560 CB 1.437 26 residues pruned to eliminate duplicates Z: 6 3.865 1.441 0.461 0.433 1.000 0.800 CA 0.879 6 residues pruned to eliminate duplicates Z: 15 13.269 2.134 0.599 0.346 0.857 0.500 CB 1.433 15 residues pruned to eliminate duplicates Z: 27 24.534 2.169 0.635 0.498 0.885 0.500 CB 1.536 27 residues pruned to eliminate duplicates Z: 84 39.645 2.159 0.607 0.479 0.892 0.566 CB 1.437 84 residues pruned to eliminate duplicates Z: 74 40.444 2.221 0.623 0.489 0.890 0.603 CB 1.492 75 residues pruned to eliminate duplicates Z: 6 6.650 1.979 0.639 0.223 0.800 0.200 CA 1.586 6 residues pruned to eliminate duplicates Z: 35 33.688 2.370 0.600 0.574 0.912 0.765 CB 1.556 35 residues pruned to eliminate duplicates Z: 79 39.739 2.134 0.656 0.497 0.910 0.577 CB 1.403 78 residues pruned to eliminate duplicates Z: 6 9.236 2.419 0.472 0.341 0.800 0.800 CB 1.723 6 residues pruned to eliminate duplicates Z: 37 31.270 2.260 0.551 0.533 0.917 0.583 CB 1.571 37 residues pruned to eliminate duplicates Z: 60 33.659 2.186 0.585 0.484 0.881 0.542 CB 1.459 60 residues pruned to eliminate duplicates Z: 54 32.707 2.250 0.532 0.500 0.868 0.528 CB 1.502 54 residues pruned to eliminate duplicates Z: 39 29.241 2.197 0.559 0.542 0.921 0.553 CB 1.443 39 residues pruned to eliminate duplicates Z: 17 29.519 2.423 0.629 0.579 0.938 0.812 CB 1.848 17 residues pruned to eliminate duplicates Z: 59 38.007 2.159 0.706 0.497 0.914 0.586 CB 1.488 59 residues pruned to eliminate duplicates Z: 75 37.755 2.161 0.562 0.490 0.892 0.527 CB 1.474 75 residues pruned to eliminate duplicates Z: 26 23.938 2.300 0.567 0.466 0.840 0.520 CB 1.637 26 residues pruned to eliminate duplicates Z: 36 32.399 2.338 0.683 0.511 0.886 0.657 CB 1.554 36 residues pruned to eliminate duplicates Z: 69 34.942 2.142 0.606 0.457 0.882 0.632 CB 1.459 69 residues pruned to eliminate duplicates Z: 24 29.694 2.337 0.666 0.502 0.870 0.652 CB 1.826 24 residues pruned to eliminate duplicates Z: 30 26.817 2.340 0.507 0.496 0.897 0.483 CB 1.582 30 residues pruned to eliminate duplicates Z: 53 36.540 2.272 0.631 0.507 0.904 0.500 CB 1.502 53 residues pruned to eliminate duplicates Z: 88 35.873 2.052 0.583 0.481 0.885 0.529 CB 1.364 88 residues pruned to eliminate duplicates Z: 78 41.368 2.088 0.672 0.547 0.909 0.675 CB 1.420 78 residues pruned to eliminate duplicates Z: 41 23.534 1.973 0.472 0.484 0.925 0.575 CB 1.407 41 residues pruned to eliminate duplicates Z: 24 17.583 2.092 0.566 0.440 0.913 0.435 CB 1.304 24 residues pruned to eliminate duplicates Z: 68 36.697 2.159 0.728 0.467 0.851 0.582 CB 1.461 68 residues pruned to eliminate duplicates Z: 61 30.043 2.040 0.631 0.416 0.917 0.533 CB 1.388 61 residues pruned to eliminate duplicates Z: 47 35.203 2.265 0.684 0.492 0.891 0.565 CB 1.539 47 residues pruned to eliminate duplicates Z: 86 41.697 2.161 0.641 0.492 0.906 0.624 CB 1.418 86 residues pruned to eliminate duplicates Z: 41 27.575 2.286 0.688 0.470 0.850 0.500 CB 1.371 41 residues pruned to eliminate duplicates Z: 62 26.666 2.004 0.652 0.429 0.852 0.492 CB 1.302 62 residues pruned to eliminate duplicates Z: 35 28.071 2.319 0.580 0.487 0.824 0.559 CB 1.615 35 residues pruned to eliminate duplicates Z: 43 22.365 1.994 0.613 0.446 0.929 0.595 CB 1.222 43 residues pruned to eliminate duplicates Z: 48 25.332 1.973 0.656 0.477 0.915 0.447 CB 1.265 48 residues pruned to eliminate duplicates Z: 62 31.654 2.132 0.552 0.450 0.869 0.590 CB 1.484 62 residues pruned to eliminate duplicates Z: 28 19.464 1.932 0.833 0.451 0.889 0.667 CB 1.252 28 residues pruned to eliminate duplicates Z: 28 18.341 1.934 0.615 0.474 0.889 0.481 CB 1.305 28 residues pruned to eliminate duplicates Z: 74 38.359 2.176 0.617 0.495 0.904 0.603 CB 1.418 74 residues pruned to eliminate duplicates Z: 73 33.812 2.086 0.642 0.495 0.875 0.542 CB 1.337 73 residues pruned to eliminate duplicates Z: 54 34.831 2.115 0.657 0.499 0.925 0.642 CB 1.478 54 residues pruned to eliminate duplicates Z: 12 7.616 1.819 0.707 0.492 0.727 0.455 CB 1.025 12 residues pruned to eliminate duplicates Z: 52 29.389 2.066 0.631 0.486 0.863 0.569 CB 1.436 88 residues pruned to eliminate duplicates Z: 7 3.817 1.642 0.370 0.190 0.833 0.167 CB 1.204 7 residues pruned to eliminate duplicates Z: 20 20.180 2.035 0.648 0.571 0.895 0.526 CA 1.442 20 residues pruned to eliminate duplicates Z: 22 25.311 2.107 0.803 0.551 0.952 0.667 CA 1.452 22 residues pruned to eliminate duplicates Z: 22 22.146 2.121 0.651 0.532 0.905 0.524 CA 1.478 22 residues pruned to eliminate duplicates Z: 89 47.048 2.215 0.616 0.483 0.932 0.580 CB 1.530 89 residues pruned to eliminate duplicates Z: 67 37.960 2.158 0.649 0.489 0.894 0.530 CB 1.486 67 residues pruned to eliminate duplicates Z: 22 21.233 2.092 0.515 0.530 0.952 0.524 CB 1.491 22 residues pruned to eliminate duplicates Z: 22 23.725 2.116 0.796 0.526 0.905 0.476 CA 1.468 22 residues pruned to eliminate duplicates Z: 19 15.280 2.010 0.538 0.476 0.944 0.444 CB 1.263 19 residues pruned to eliminate duplicates Z: 22 24.428 2.121 0.626 0.585 0.952 0.571 CB 1.495 22 residues pruned to eliminate duplicates Z: 93 41.043 2.105 0.602 0.482 0.913 0.598 CB 1.416 93 residues pruned to eliminate duplicates Z: 46 38.627 2.294 0.621 0.558 0.911 0.644 CB 1.607 46 residues pruned to eliminate duplicates Z: 76 39.080 2.145 0.582 0.492 0.907 0.533 CB 1.479 76 residues pruned to eliminate duplicates Z: 61 35.274 2.156 0.669 0.459 0.900 0.550 CB 1.466 61 residues pruned to eliminate duplicates Z: 59 33.044 2.161 0.580 0.440 0.897 0.534 CB 1.508 59 residues pruned to eliminate duplicates Z: 48 23.078 2.073 0.379 0.460 0.851 0.574 CB 1.441 48 residues pruned to eliminate duplicates Z: 60 33.742 2.217 0.619 0.481 0.864 0.610 CB 1.443 60 residues pruned to eliminate duplicates Z: 59 36.260 2.173 0.722 0.490 0.897 0.655 CB 1.433 59 residues pruned to eliminate duplicates Z: 68 38.108 2.206 0.625 0.479 0.910 0.597 CB 1.456 68 residues pruned to eliminate duplicates Z: 57 36.285 2.221 0.634 0.479 0.893 0.536 CB 1.528 57 residues pruned to eliminate duplicates Z: 83 41.643 2.180 0.626 0.497 0.902 0.549 CB 1.442 83 residues pruned to eliminate duplicates Z: 109 50.499 2.145 0.692 0.520 0.898 0.593 CB 1.462 115 residues pruned to eliminate duplicates Z: 8 20.013 2.336 0.311 0.887 1.000 1.000 CB 1.780 8 residues pruned to eliminate duplicates Z: 59 31.929 2.154 0.664 0.457 0.879 0.569 CB 1.390 59 residues pruned to eliminate duplicates Z: 35 27.873 2.289 0.512 0.539 0.912 0.706 CB 1.458 35 residues pruned to eliminate duplicates Z: 92 41.957 2.154 0.701 0.454 0.890 0.495 CB 1.413 92 residues pruned to eliminate duplicates Z: 57 39.680 2.245 0.634 0.499 0.929 0.661 CB 1.559 57 residues pruned to eliminate duplicates Z: 75 40.348 2.189 0.582 0.507 0.892 0.554 CB 1.508 75 residues pruned to eliminate duplicates Z: 58 34.528 2.225 0.650 0.484 0.895 0.632 CB 1.415 58 residues pruned to eliminate duplicates Z: 79 40.332 2.175 0.585 0.465 0.910 0.590 CB 1.509 79 residues pruned to eliminate duplicates Z: 79 39.746 2.194 0.580 0.481 0.885 0.513 CB 1.496 79 residues pruned to eliminate duplicates Z: 65 33.620 2.100 0.640 0.470 0.906 0.484 CB 1.389 65 residues pruned to eliminate duplicates Z: 30 21.019 2.133 0.810 0.479 0.793 0.483 CB 1.303 30 residues pruned to eliminate duplicates Z: 13 13.475 2.032 0.693 0.480 0.833 0.500 CB 1.385 13 residues pruned to eliminate duplicates Z: 31 15.466 2.030 0.386 0.416 0.933 0.467 CB 1.174 31 residues pruned to eliminate duplicates Z: 57 30.188 2.104 0.809 0.419 0.893 0.554 CB 1.292 57 residues pruned to eliminate duplicates Z: 13 16.501 2.159 0.763 0.554 0.917 0.667 CB 1.295 13 residues pruned to eliminate duplicates Z: 32 20.827 2.070 0.542 0.420 0.968 0.484 CB 1.317 32 residues pruned to eliminate duplicates Z: 72 38.988 2.193 0.635 0.470 0.901 0.606 CB 1.476 72 residues pruned to eliminate duplicates Z: 40 19.055 2.118 0.682 0.350 0.795 0.462 CB 1.268 40 residues pruned to eliminate duplicates Z: 59 40.455 2.214 0.779 0.496 0.931 0.638 CB 1.454 59 residues pruned to eliminate duplicates Z: 62 34.926 2.167 0.598 0.464 0.885 0.541 CB 1.513 62 residues pruned to eliminate duplicates Z: 28 21.466 2.077 0.730 0.445 0.889 0.519 CB 1.368 28 residues pruned to eliminate duplicates Z: 39 29.418 2.274 0.667 0.528 0.868 0.658 CB 1.410 39 residues pruned to eliminate duplicates Z: 10 6.147 2.015 0.134 0.363 0.889 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 48 26.932 2.061 0.500 0.453 0.936 0.532 CB 1.425 48 residues pruned to eliminate duplicates Z: 11 7.320 1.902 0.503 0.229 0.900 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 62 28.888 2.079 0.504 0.431 0.902 0.508 CB 1.408 62 residues pruned to eliminate duplicates Z: 28 17.833 1.944 0.672 0.407 0.926 0.407 CB 1.256 28 residues pruned to eliminate duplicates Z: 24 24.122 2.021 0.799 0.459 1.000 0.565 CB 1.442 24 residues pruned to eliminate duplicates Z: 23 19.115 2.021 0.340 0.480 1.000 0.591 CA 1.535 23 residues pruned to eliminate duplicates Z: 22 26.533 2.098 0.943 0.468 0.952 0.571 CB 1.542 22 residues pruned to eliminate duplicates Z: 25 20.563 1.994 0.852 0.380 0.958 0.583 CB 1.348 25 residues pruned to eliminate duplicates Z: 15 14.887 1.980 0.691 0.450 1.000 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 35 25.225 2.064 0.630 0.459 0.912 0.529 CB 1.470 35 residues pruned to eliminate duplicates Z: 29 20.387 1.954 0.633 0.431 0.929 0.571 CB 1.397 29 residues pruned to eliminate duplicates Z: 24 21.308 1.990 0.712 0.461 0.957 0.609 CB 1.418 24 residues pruned to eliminate duplicates Z: 60 30.016 2.096 0.614 0.442 0.881 0.458 CB 1.391 60 residues pruned to eliminate duplicates Z: 27 24.099 2.111 0.828 0.456 0.962 0.615 CB 1.333 27 residues pruned to eliminate duplicates Z: 30 22.711 1.999 0.626 0.497 0.897 0.586 CB 1.451 30 residues pruned to eliminate duplicates Z: 11 14.392 2.084 0.688 0.489 0.900 0.800 CB 1.454 11 residues pruned to eliminate duplicates Z: 27 22.925 2.063 0.890 0.503 0.923 0.808 CB 1.245 27 residues pruned to eliminate duplicates Z: 29 24.080 1.996 0.958 0.479 0.893 0.679 CB 1.332 29 residues pruned to eliminate duplicates Z: 28 21.001 2.040 0.617 0.471 0.889 0.667 CB 1.420 28 residues pruned to eliminate duplicates Z: 23 23.518 2.054 0.872 0.454 0.955 0.682 CB 1.432 23 residues pruned to eliminate duplicates Z: 53 34.928 2.103 0.750 0.471 0.923 0.577 CB 1.468 53 residues pruned to eliminate duplicates Z: 48 30.841 2.100 0.625 0.500 0.894 0.596 CB 1.475 48 residues pruned to eliminate duplicates Z: 45 27.983 2.052 0.683 0.494 0.841 0.523 CB 1.462 45 residues pruned to eliminate duplicates Z: 75 40.955 2.054 0.694 0.528 0.919 0.541 CB 1.450 74 residues pruned to eliminate duplicates Z: 6 6.811 1.921 0.388 0.342 0.800 0.600 CA 1.697 6 residues pruned to eliminate duplicates Z: 23 19.752 2.043 0.632 0.470 0.864 0.273 CB 1.509 23 residues pruned to eliminate duplicates Z: 48 35.230 2.112 0.769 0.481 0.957 0.596 CB 1.465 48 residues pruned to eliminate duplicates Z: 71 43.388 2.207 0.713 0.503 0.929 0.686 CB 1.472 71 residues pruned to eliminate duplicates Z: 23 21.897 2.040 0.535 0.490 0.955 0.364 CB 1.578 23 residues pruned to eliminate duplicates Z: 77 38.208 2.083 0.643 0.488 0.868 0.539 CB 1.491 78 residues pruned to eliminate duplicates Z: 9 8.062 1.654 0.304 0.734 0.875 0.375 CA 1.224 9 residues pruned to eliminate duplicates Z: 24 19.001 1.963 0.551 0.491 0.913 0.478 CB 1.438 24 residues pruned to eliminate duplicates Z: 33 21.311 2.000 0.544 0.408 0.969 0.375 CB 1.387 33 residues pruned to eliminate duplicates Z: 47 31.279 2.091 0.709 0.477 0.891 0.587 CB 1.482 47 residues pruned to eliminate duplicates Z: 23 21.162 2.036 0.631 0.484 0.864 0.364 CB 1.599 23 residues pruned to eliminate duplicates Z: 22 22.045 2.123 0.600 0.521 0.857 0.524 CB 1.619 22 residues pruned to eliminate duplicates Z: 26 20.939 2.091 0.608 0.457 0.880 0.520 CB 1.478 26 residues pruned to eliminate duplicates Z: 22 18.498 2.057 0.549 0.485 0.857 0.476 CB 1.501 22 residues pruned to eliminate duplicates Z: 43 24.981 2.041 0.559 0.453 0.881 0.524 CB 1.443 43 residues pruned to eliminate duplicates Z: 52 33.228 2.087 0.578 0.545 0.902 0.549 CB 1.498 52 residues pruned to eliminate duplicates Z: 6 2.103 1.914 0.363 0.388 0.800 0.200 CB 0.508 6 residues pruned to eliminate duplicates Z: 78 45.596 2.111 0.763 0.516 0.935 0.519 CB 1.469 79 residues pruned to eliminate duplicates Z: 7 6.678 1.605 0.739 0.472 0.833 0.167 N 1.205 7 residues pruned to eliminate duplicates Z: 62 31.592 2.039 0.611 0.503 0.852 0.459 CB 1.440 62 residues pruned to eliminate duplicates Z: 13 7.559 2.045 0.296 0.262 0.750 0.333 CB 1.441 13 residues pruned to eliminate duplicates Z: 16 11.848 1.976 0.660 0.258 0.867 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 34 22.972 2.043 0.783 0.431 0.818 0.455 CB 1.441 34 residues pruned to eliminate duplicates Z: 13 11.628 2.099 0.695 0.307 0.833 0.333 CB 1.402 13 residues pruned to eliminate duplicates Z: 63 35.050 2.041 0.695 0.512 0.871 0.532 CB 1.461 63 residues pruned to eliminate duplicates Z: 31 23.979 1.981 0.710 0.558 0.867 0.567 CB 1.410 31 residues pruned to eliminate duplicates Z: 79 43.023 2.050 0.785 0.531 0.936 0.603 CB 1.379 79 residues pruned to eliminate duplicates Z: 28 24.560 2.004 0.504 0.648 0.963 0.630 CB 1.419 28 residues pruned to eliminate duplicates Z: 60 27.787 1.894 0.638 0.497 0.915 0.525 CB 1.278 30 residues pruned to eliminate duplicates Z: 7 7.894 1.796 0.144 0.849 1.000 0.500 CA 1.162 7 residues pruned to eliminate duplicates Z: 74 44.093 2.072 0.771 0.531 0.932 0.548 CB 1.465 74 residues pruned to eliminate duplicates Z: 29 29.024 2.018 0.845 0.582 0.964 0.536 CB 1.412 29 residues pruned to eliminate duplicates Z: 63 40.668 2.066 0.789 0.530 0.919 0.597 CB 1.475 63 residues pruned to eliminate duplicates Z: 53 37.065 2.039 0.829 0.556 0.904 0.558 CB 1.443 53 residues pruned to eliminate duplicates Z: 53 33.176 2.031 0.664 0.522 0.904 0.596 CB 1.473 53 residues pruned to eliminate duplicates Z: 56 31.192 1.976 0.721 0.513 0.927 0.509 CB 1.316 59 residues pruned to eliminate duplicates Z: 12 16.197 1.653 0.803 0.847 1.000 0.545 CA 1.216 12 residues pruned to eliminate duplicates Z: 54 35.312 2.027 0.733 0.550 0.925 0.604 CB 1.423 54 residues pruned to eliminate duplicates Z: 29 28.586 2.083 0.710 0.609 0.964 0.571 CB 1.419 29 residues pruned to eliminate duplicates Z: 30 30.428 2.024 0.853 0.586 0.966 0.690 CB 1.437 30 residues pruned to eliminate duplicates Z: 30 28.830 2.023 0.814 0.570 1.000 0.690 CB 1.363 30 residues pruned to eliminate duplicates Z: 29 30.533 2.021 0.868 0.615 0.929 0.643 CB 1.476 29 residues pruned to eliminate duplicates Z: 30 29.078 2.073 0.755 0.632 0.931 0.724 CB 1.407 30 residues pruned to eliminate duplicates Z: 52 35.917 2.071 0.798 0.561 0.882 0.510 CB 1.443 52 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 23 B: 7 C: 184 D: 24 CC for partial structure against native data = 51.81 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.349, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.409, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.490, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.493, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.504, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.505, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.512, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.519, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.521, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1882 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 27.664 2.330 0.627 0.579 0.895 0.632 CB 1.734 B: 37 28.677 2.231 0.591 0.516 0.861 0.667 CB 1.539 19 residues pruned to eliminate duplicates C: 109 47.219 2.134 0.648 0.487 0.880 0.546 CB 1.489 D: 21 13.013 2.095 0.453 0.443 0.750 0.500 CB 1.350 20 residues pruned to eliminate duplicates E: 10 17.082 2.011 0.357 0.866 1.000 0.778 CA 1.528 10 residues pruned to eliminate duplicates F: 108 48.422 2.154 0.631 0.496 0.907 0.551 CB 1.476 89 residues pruned to eliminate duplicates G: 54 31.739 2.158 0.555 0.513 0.887 0.623 CB 1.446 31 residues pruned to eliminate duplicates H: 11 13.560 1.817 0.310 0.816 1.000 0.700 CB 1.369 11 residues pruned to eliminate duplicates I: 42 32.387 2.233 0.811 0.502 0.878 0.585 CB 1.421 42 residues pruned to eliminate duplicates J: 20 14.181 2.021 0.489 0.413 0.842 0.474 CB 1.406 20 residues pruned to eliminate duplicates K: 10 17.892 2.015 0.594 0.823 0.889 0.667 CA 1.578 10 residues pruned to eliminate duplicates L: 31 20.352 2.002 0.607 0.426 0.900 0.433 CB 1.386 31 residues pruned to eliminate duplicates M: 10 17.140 1.868 0.518 0.868 1.000 0.778 CA 1.473 N: 10 17.470 1.803 0.797 0.873 1.000 0.667 CB 1.308 11 residues pruned to eliminate duplicates O: 8 16.580 2.247 0.298 0.886 1.000 0.857 CB 1.551 8 residues pruned to eliminate duplicates P: 57 31.507 2.112 0.579 0.417 0.893 0.518 CB 1.543 57 residues pruned to eliminate duplicates Q: 10 13.797 1.790 0.404 0.890 1.000 1.000 CB 1.317 10 residues pruned to eliminate duplicates R: 34 29.428 2.209 0.701 0.530 0.909 0.576 CB 1.456 34 residues pruned to eliminate duplicates S: 29 23.106 2.027 0.665 0.416 0.964 0.607 CB 1.465 29 residues pruned to eliminate duplicates T: 18 20.064 2.122 0.688 0.555 0.882 0.647 CB 1.459 U: 53 37.523 2.093 0.723 0.551 0.904 0.481 CB 1.518 53 residues pruned to eliminate duplicates V: 11 11.980 1.848 0.178 0.840 1.000 0.900 CB 1.298 11 residues pruned to eliminate duplicates W: 9 17.293 2.140 0.371 0.877 1.000 1.000 CA 1.513 9 residues pruned to eliminate duplicates X: 29 23.756 2.025 0.991 0.488 0.893 0.679 CB 1.262 29 residues pruned to eliminate duplicates Y: 80 39.864 2.132 0.634 0.490 0.899 0.544 CB 1.447 62 residues pruned to eliminate duplicates Z: 9 15.364 2.172 0.226 0.880 1.000 0.750 CA 1.478 9 residues pruned to eliminate duplicates Z: 9 17.850 2.209 0.254 0.886 1.000 0.875 CA 1.643 9 residues pruned to eliminate duplicates Z: 9 22.021 2.175 0.596 0.896 1.000 0.750 CA 1.606 9 residues pruned to eliminate duplicates Z: 127 53.072 2.101 0.752 0.525 0.889 0.587 CB 1.409 109 residues pruned to eliminate duplicates Z: 34 21.164 2.014 0.609 0.505 0.879 0.606 CB 1.287 34 residues pruned to eliminate duplicates Z: 37 32.068 2.236 0.430 0.562 0.972 0.583 CB 1.620 37 residues pruned to eliminate duplicates Z: 65 29.663 2.124 0.513 0.491 0.844 0.609 CB 1.380 65 residues pruned to eliminate duplicates Z: 22 22.415 2.099 0.486 0.500 0.905 0.429 CB 1.734 22 residues pruned to eliminate duplicates Z: 21 20.935 2.047 0.435 0.533 0.950 0.550 CB 1.624 21 residues pruned to eliminate duplicates Z: 11 11.874 1.678 0.248 0.863 1.000 0.900 CA 1.315 11 residues pruned to eliminate duplicates Z: 53 28.202 2.100 0.585 0.463 0.865 0.538 CB 1.411 53 residues pruned to eliminate duplicates Z: 6 7.669 1.994 0.116 0.763 1.000 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 19 17.598 2.080 0.812 0.458 0.889 0.556 CB 1.292 19 residues pruned to eliminate duplicates Z: 9 17.530 2.190 0.166 0.888 1.000 0.875 CA 1.749 9 residues pruned to eliminate duplicates Z: 10 23.413 2.038 0.782 0.845 1.000 0.667 CA 1.598 10 residues pruned to eliminate duplicates Z: 28 18.689 1.906 0.799 0.430 0.926 0.593 CB 1.218 28 residues pruned to eliminate duplicates Z: 128 48.411 2.089 0.641 0.512 0.882 0.575 CB 1.404 128 residues pruned to eliminate duplicates Z: 78 47.463 2.110 0.779 0.535 0.935 0.623 CB 1.489 78 residues pruned to eliminate duplicates Z: 38 26.518 2.073 0.548 0.547 0.892 0.514 CB 1.455 38 residues pruned to eliminate duplicates Z: 9 15.135 2.052 0.322 0.858 1.000 0.875 CB 1.452 9 residues pruned to eliminate duplicates Z: 20 21.557 2.061 0.578 0.564 1.000 0.526 CB 1.430 20 residues pruned to eliminate duplicates Z: 43 26.065 2.068 0.728 0.457 0.881 0.548 CB 1.334 43 residues pruned to eliminate duplicates Z: 65 27.881 2.015 0.605 0.444 0.875 0.484 CB 1.304 65 residues pruned to eliminate duplicates Z: 14 15.808 2.029 0.399 0.743 0.769 0.538 CB 1.615 14 residues pruned to eliminate duplicates Z: 69 44.314 2.188 0.583 0.561 0.956 0.559 CB 1.530 69 residues pruned to eliminate duplicates Z: 12 15.817 1.838 0.635 0.821 1.000 0.727 CA 1.202 12 residues pruned to eliminate duplicates Z: 17 14.686 2.137 0.279 0.553 0.938 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 43 31.450 2.096 0.579 0.518 0.952 0.524 CB 1.513 43 residues pruned to eliminate duplicates Z: 8 7.902 1.641 0.463 0.862 1.000 0.857 CB 0.914 8 residues pruned to eliminate duplicates Z: 60 29.754 2.136 0.656 0.427 0.831 0.458 CB 1.422 60 residues pruned to eliminate duplicates Z: 37 20.559 2.004 0.562 0.451 0.861 0.472 CB 1.336 37 residues pruned to eliminate duplicates Z: 27 27.972 2.063 0.820 0.588 0.962 0.577 CB 1.396 27 residues pruned to eliminate duplicates Z: 80 39.700 2.151 0.573 0.476 0.911 0.570 CB 1.484 80 residues pruned to eliminate duplicates Z: 11 12.507 1.848 0.733 0.579 0.900 0.800 CB 1.272 11 residues pruned to eliminate duplicates Z: 41 24.911 2.048 0.555 0.462 0.925 0.575 CB 1.390 41 residues pruned to eliminate duplicates Z: 20 20.074 2.243 0.447 0.600 0.895 0.579 CB 1.442 20 residues pruned to eliminate duplicates Z: 9 11.256 1.838 0.293 0.888 0.875 0.750 C 1.379 9 residues pruned to eliminate duplicates Z: 8 8.871 1.888 0.392 0.889 0.857 0.714 CB 1.072 8 residues pruned to eliminate duplicates Z: 8 9.839 1.958 0.116 0.887 0.857 0.714 C 1.430 8 residues pruned to eliminate duplicates Z: 11 19.241 1.856 0.784 0.844 1.000 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 7 10.095 1.948 0.631 0.779 0.667 0.667 CA 1.521 7 residues pruned to eliminate duplicates Z: 12 14.220 1.923 0.464 0.537 1.000 0.636 CB 1.470 12 residues pruned to eliminate duplicates Z: 7 16.331 1.935 0.593 0.836 1.000 0.667 C 1.619 7 residues pruned to eliminate duplicates Z: 29 16.956 1.921 0.676 0.454 0.893 0.643 CB 1.168 29 residues pruned to eliminate duplicates Z: 31 24.624 1.953 0.938 0.454 0.967 0.633 CB 1.288 31 residues pruned to eliminate duplicates Z: 8 14.875 1.978 0.503 0.860 1.000 1.000 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 22.043 2.195 0.600 0.900 1.000 0.750 CA 1.584 9 residues pruned to eliminate duplicates Z: 77 41.786 2.134 0.699 0.472 0.934 0.553 CB 1.455 77 residues pruned to eliminate duplicates Z: 59 31.675 2.070 0.666 0.487 0.862 0.586 CB 1.417 59 residues pruned to eliminate duplicates Z: 35 26.713 2.157 0.826 0.521 0.824 0.500 CB 1.383 35 residues pruned to eliminate duplicates Z: 22 23.227 2.054 0.754 0.542 0.905 0.524 CA 1.492 22 residues pruned to eliminate duplicates Z: 6 6.633 1.789 0.178 0.841 1.000 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 11 20.638 1.885 0.784 0.881 1.000 0.700 CA 1.405 11 residues pruned to eliminate duplicates Z: 117 47.307 2.154 0.647 0.444 0.888 0.578 CB 1.477 201 residues pruned to eliminate duplicates Z: 25 16.479 1.962 0.654 0.426 0.875 0.417 CB 1.279 25 residues pruned to eliminate duplicates Z: 9 13.585 2.183 0.812 0.431 1.000 0.500 CB 1.305 9 residues pruned to eliminate duplicates Z: 10 20.822 1.998 0.743 0.840 1.000 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 75 45.850 2.106 0.813 0.517 0.932 0.595 CB 1.473 75 residues pruned to eliminate duplicates Z: 9 15.444 2.045 0.597 0.840 0.875 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 8 13.793 2.030 0.425 0.893 0.857 0.571 C 1.510 Z: 11 23.773 1.884 1.016 0.848 1.000 0.600 CB 1.468 11 residues pruned to eliminate duplicates Z: 11 14.366 2.072 0.941 0.513 0.900 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 7 12.896 1.956 0.553 0.843 0.833 0.833 C 1.548 7 residues pruned to eliminate duplicates Z: 11 17.174 1.875 0.621 0.864 0.900 0.700 CB 1.456 11 residues pruned to eliminate duplicates Z: 29 23.895 2.124 0.699 0.522 0.893 0.679 CB 1.371 29 residues pruned to eliminate duplicates Z: 34 31.243 2.237 0.676 0.520 0.879 0.636 CB 1.619 34 residues pruned to eliminate duplicates Z: 33 31.282 2.128 0.737 0.521 0.938 0.625 CB 1.564 33 residues pruned to eliminate duplicates Z: 8 14.299 1.997 0.571 0.827 0.857 0.571 CA 1.514 8 residues pruned to eliminate duplicates Z: 10 18.075 1.852 0.746 0.875 1.000 0.889 CB 1.354 10 residues pruned to eliminate duplicates Z: 8 15.517 1.955 0.451 0.881 1.000 0.429 C 1.497 8 residues pruned to eliminate duplicates Z: 79 41.415 2.148 0.663 0.516 0.897 0.590 CB 1.440 79 residues pruned to eliminate duplicates Z: 14 7.546 1.941 0.578 0.313 0.692 0.462 CB 1.214 Z: 42 30.167 2.119 0.770 0.537 0.854 0.561 CB 1.419 42 residues pruned to eliminate duplicates Z: 20 19.751 2.160 0.420 0.609 0.895 0.526 CB 1.489 20 residues pruned to eliminate duplicates Z: 13 15.166 1.952 0.963 0.494 0.833 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 48 33.232 2.131 0.715 0.465 0.936 0.617 CB 1.467 48 residues pruned to eliminate duplicates Z: 19 19.301 2.205 0.394 0.601 0.889 0.611 CB 1.512 19 residues pruned to eliminate duplicates Z: 9 5.587 1.703 0.090 0.578 0.875 0.750 CA 1.128 9 residues pruned to eliminate duplicates Z: 21 19.269 2.074 0.538 0.479 0.950 0.500 CB 1.451 21 residues pruned to eliminate duplicates Z: 11 18.591 1.911 0.751 0.830 1.000 0.800 CA 1.321 11 residues pruned to eliminate duplicates Z: 33 26.234 2.078 0.723 0.501 0.906 0.594 CB 1.427 33 residues pruned to eliminate duplicates Z: 11 8.838 1.873 0.621 0.476 0.800 0.600 CB 1.180 Z: 55 36.334 2.145 0.687 0.544 0.907 0.630 CB 1.442 55 residues pruned to eliminate duplicates Z: 7 12.671 1.853 0.538 0.854 1.000 0.667 CA 1.341 7 residues pruned to eliminate duplicates Z: 15 13.552 1.983 0.833 0.398 0.857 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 13.484 2.241 0.720 0.631 0.714 0.714 CB 1.637 8 residues pruned to eliminate duplicates Z: 8 12.536 1.927 0.398 0.868 0.857 0.714 C 1.500 8 residues pruned to eliminate duplicates Z: 17 12.798 1.721 0.747 0.511 0.938 0.625 CB 1.123 12 residues pruned to eliminate duplicates Z: 8 16.157 1.977 0.424 0.887 1.000 0.857 CA 1.564 8 residues pruned to eliminate duplicates Z: 20 21.807 2.156 0.523 0.632 0.895 0.684 CB 1.504 20 residues pruned to eliminate duplicates Z: 6 11.687 2.002 0.775 0.849 1.000 0.800 CA 1.090 Z: 48 25.367 2.045 0.628 0.479 0.894 0.511 CB 1.271 37 residues pruned to eliminate duplicates Z: 9 6.965 1.871 0.689 0.448 0.875 0.500 CB 0.940 9 residues pruned to eliminate duplicates Z: 22 23.021 2.081 0.638 0.569 0.905 0.571 CA 1.524 22 residues pruned to eliminate duplicates Z: 9 10.359 2.057 0.111 0.660 0.875 0.500 CB 1.579 9 residues pruned to eliminate duplicates Z: 23 19.519 2.015 0.508 0.534 1.000 0.409 CB 1.325 21 residues pruned to eliminate duplicates Z: 31 26.449 2.118 0.617 0.531 0.967 0.533 CB 1.415 33 residues pruned to eliminate duplicates Z: 7 3.613 1.384 0.182 0.749 0.833 0.667 CB 0.867 7 residues pruned to eliminate duplicates Z: 37 24.816 2.075 0.651 0.470 0.889 0.611 CB 1.401 37 residues pruned to eliminate duplicates Z: 8 18.099 2.251 0.340 0.871 1.000 0.857 CB 1.653 8 residues pruned to eliminate duplicates Z: 9 10.420 1.588 0.589 0.742 0.875 0.750 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 10.210 1.847 0.578 0.813 1.000 0.833 CA 1.089 7 residues pruned to eliminate duplicates Z: 24 18.910 1.953 0.514 0.524 0.957 0.652 CB 1.361 24 residues pruned to eliminate duplicates Z: 9 18.023 2.019 0.461 0.827 1.000 0.625 CA 1.628 9 residues pruned to eliminate duplicates Z: 11 17.327 1.891 0.458 0.910 1.000 0.800 CA 1.409 11 residues pruned to eliminate duplicates Z: 55 24.990 2.078 0.654 0.381 0.833 0.481 CB 1.348 55 residues pruned to eliminate duplicates Z: 11 13.961 1.728 0.310 0.877 1.000 0.800 CA 1.416 Z: 72 26.949 2.022 0.536 0.412 0.803 0.479 CB 1.407 120 residues pruned to eliminate duplicates Z: 10 25.149 2.027 0.835 0.921 1.000 0.556 CA 1.586 10 residues pruned to eliminate duplicates Z: 8 6.857 1.776 0.236 0.782 0.714 0.429 CA 1.289 8 residues pruned to eliminate duplicates Z: 7 13.192 1.806 0.456 0.852 1.000 0.667 N 1.515 7 residues pruned to eliminate duplicates Z: 9 7.302 1.770 0.100 0.807 0.750 0.750 C 1.353 9 residues pruned to eliminate duplicates Z: 11 9.618 2.041 0.269 0.473 0.800 0.400 CA 1.510 11 residues pruned to eliminate duplicates Z: 6 4.821 1.493 0.446 0.413 1.000 0.600 O 1.094 Z: 12 18.126 2.036 0.429 0.641 1.000 0.727 C 1.646 12 residues pruned to eliminate duplicates Z: 10 18.517 1.872 0.714 0.873 1.000 0.778 CA 1.401 10 residues pruned to eliminate duplicates Z: 21 22.076 2.164 0.562 0.532 0.900 0.500 CA 1.573 21 residues pruned to eliminate duplicates Z: 22 21.026 2.044 0.676 0.576 0.952 0.667 CB 1.308 22 residues pruned to eliminate duplicates Z: 13 14.885 1.986 0.470 0.598 1.000 0.750 CA 1.340 13 residues pruned to eliminate duplicates Z: 20 17.423 2.093 0.650 0.559 0.842 0.579 CB 1.297 20 residues pruned to eliminate duplicates Z: 42 22.359 2.016 0.718 0.430 0.878 0.561 CB 1.235 42 residues pruned to eliminate duplicates Z: 78 41.958 2.167 0.688 0.484 0.922 0.610 CB 1.440 84 residues pruned to eliminate duplicates Z: 6 3.710 1.708 0.145 0.292 0.800 0.200 CA 1.338 6 residues pruned to eliminate duplicates Z: 13 17.598 1.952 0.719 0.595 1.000 0.583 CA 1.383 13 residues pruned to eliminate duplicates Z: 38 25.331 2.150 0.489 0.556 0.865 0.649 CB 1.424 38 residues pruned to eliminate duplicates Z: 13 18.181 1.985 0.807 0.557 1.000 0.667 CB 1.384 13 residues pruned to eliminate duplicates Z: 14 21.649 2.103 0.811 0.647 0.923 0.692 CB 1.489 14 residues pruned to eliminate duplicates Z: 22 25.515 2.057 0.794 0.589 0.905 0.571 CB 1.532 22 residues pruned to eliminate duplicates Z: 8 9.432 1.756 0.375 0.879 1.000 0.571 CB 1.070 Z: 22 23.309 2.057 0.762 0.500 1.000 0.476 CB 1.403 22 residues pruned to eliminate duplicates Z: 8 5.050 1.404 0.646 0.681 0.857 0.714 CB 0.816 8 residues pruned to eliminate duplicates Z: 6 13.537 2.028 0.632 0.840 1.000 0.600 CA 1.365 Z: 6 5.455 1.630 0.285 0.875 1.000 1.000 CB 0.847 6 residues pruned to eliminate duplicates Z: 52 42.810 2.176 0.939 0.557 0.922 0.686 CB 1.458 52 residues pruned to eliminate duplicates Z: 11 22.851 1.860 0.853 0.869 1.000 1.000 CA 1.532 11 residues pruned to eliminate duplicates Z: 22 11.396 1.962 0.280 0.433 0.857 0.476 CB 1.239 22 residues pruned to eliminate duplicates Z: 21 18.932 2.091 0.577 0.487 0.900 0.500 CB 1.444 21 residues pruned to eliminate duplicates Z: 6 5.497 1.459 0.444 0.594 0.800 0.800 O 1.333 6 residues pruned to eliminate duplicates Z: 14 5.506 1.768 0.189 0.460 0.692 0.615 CA 1.092 Z: 23 19.523 1.974 0.596 0.541 0.955 0.545 CB 1.330 23 residues pruned to eliminate duplicates Z: 12 10.939 1.869 0.404 0.582 0.909 0.545 CB 1.277 12 residues pruned to eliminate duplicates Z: 9 13.307 1.929 0.128 0.865 1.000 0.750 CA 1.585 9 residues pruned to eliminate duplicates Z: 35 20.079 1.955 0.578 0.460 0.882 0.529 CB 1.317 49 residues pruned to eliminate duplicates Z: 8 8.494 1.755 0.763 0.881 0.857 0.571 CB 0.876 6 residues pruned to eliminate duplicates Z: 8 9.937 1.945 0.214 0.785 0.857 0.857 CB 1.444 8 residues pruned to eliminate duplicates Z: 9 12.896 1.829 0.348 0.857 1.000 0.500 C 1.363 9 residues pruned to eliminate duplicates Z: 18 22.724 2.100 0.693 0.540 1.000 0.824 CB 1.492 18 residues pruned to eliminate duplicates Z: 7 6.258 1.706 0.228 0.876 1.000 0.500 CB 0.886 7 residues pruned to eliminate duplicates Z: 9 12.692 1.746 0.686 0.817 0.875 0.500 CB 1.322 10 residues pruned to eliminate duplicates Z: 45 35.372 2.102 0.688 0.501 0.955 0.636 CB 1.573 45 residues pruned to eliminate duplicates Z: 8 10.352 1.752 0.692 0.487 1.000 0.714 CB 1.338 8 residues pruned to eliminate duplicates Z: 37 32.040 2.196 0.710 0.528 0.944 0.583 CB 1.465 37 residues pruned to eliminate duplicates Z: 24 23.160 1.930 0.889 0.480 0.957 0.652 CB 1.413 Z: 60 33.301 2.147 0.653 0.434 0.881 0.525 CB 1.484 60 residues pruned to eliminate duplicates Z: 45 32.437 2.116 0.852 0.475 0.886 0.568 CB 1.444 69 residues pruned to eliminate duplicates Z: 10 9.422 2.018 0.609 0.461 0.889 0.556 CA 1.132 10 residues pruned to eliminate duplicates Z: 8 8.597 1.661 0.415 0.586 1.000 0.429 C 1.272 8 residues pruned to eliminate duplicates Z: 7 7.997 1.796 0.096 0.671 1.000 0.500 N 1.417 7 residues pruned to eliminate duplicates Z: 11 23.177 1.910 0.848 0.918 1.000 0.800 CA 1.464 11 residues pruned to eliminate duplicates 7 1.909 1.359 0.433 0.409 0.667 0.500 CB 0.661 ? Z: 10 16.634 1.811 0.591 0.909 1.000 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 28 24.201 2.064 0.796 0.461 0.926 0.556 CB 1.412 28 residues pruned to eliminate duplicates Z: 6 8.258 1.953 0.555 0.884 1.000 1.000 CB 0.879 6 residues pruned to eliminate duplicates Z: 55 37.170 2.166 0.684 0.455 0.944 0.519 CB 1.537 55 residues pruned to eliminate duplicates Z: 56 33.815 2.113 0.639 0.457 0.927 0.545 CB 1.484 56 residues pruned to eliminate duplicates Z: 6 2.497 1.338 0.647 0.464 0.800 0.800 CB 0.657 6 residues pruned to eliminate duplicates Z: 11 17.741 1.948 0.613 0.647 1.000 0.800 CB 1.557 Z: 65 28.651 2.095 0.555 0.469 0.859 0.547 CB 1.321 65 residues pruned to eliminate duplicates Z: 19 21.837 2.163 0.545 0.510 1.000 0.500 CB 1.525 19 residues pruned to eliminate duplicates Z: 9 11.995 1.833 0.237 0.900 1.000 0.625 C 1.337 9 residues pruned to eliminate duplicates Z: 9 13.024 1.813 0.497 0.843 0.875 0.625 C 1.444 9 residues pruned to eliminate duplicates Z: 11 18.917 1.883 1.018 0.828 0.900 0.800 CA 1.316 11 residues pruned to eliminate duplicates Z: 9 11.895 1.714 0.545 0.869 0.875 0.500 CA 1.326 Z: 58 36.778 2.144 0.726 0.499 0.895 0.649 CB 1.473 69 residues pruned to eliminate duplicates Z: 33 25.699 2.176 0.694 0.484 0.875 0.594 CB 1.432 33 residues pruned to eliminate duplicates Z: 7 6.592 1.747 0.191 0.843 0.833 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 9 12.481 1.823 0.457 0.866 0.875 0.500 CA 1.390 9 residues pruned to eliminate duplicates Z: 18 16.213 1.972 0.857 0.422 0.882 0.588 CB 1.320 18 residues pruned to eliminate duplicates Z: 18 19.009 2.076 0.649 0.562 0.882 0.588 CB 1.436 18 residues pruned to eliminate duplicates Z: 31 24.894 2.094 0.723 0.410 0.933 0.600 CB 1.483 31 residues pruned to eliminate duplicates Z: 7 9.093 1.884 0.168 0.763 1.000 0.833 CB 1.335 7 residues pruned to eliminate duplicates Z: 13 14.774 2.019 0.327 0.589 1.000 0.583 CB 1.463 12 residues pruned to eliminate duplicates Z: 9 14.487 1.884 0.578 0.821 0.875 0.375 CA 1.490 9 residues pruned to eliminate duplicates Z: 19 10.729 1.824 0.481 0.458 0.833 0.278 CB 1.173 9 residues pruned to eliminate duplicates Z: 15 12.923 2.227 0.539 0.373 0.857 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 41 26.701 1.992 0.673 0.495 0.925 0.625 CB 1.377 41 residues pruned to eliminate duplicates Z: 47 24.179 2.034 0.636 0.427 0.826 0.478 CB 1.399 47 residues pruned to eliminate duplicates Z: 46 30.322 2.144 0.584 0.511 0.911 0.578 CB 1.445 46 residues pruned to eliminate duplicates Z: 7 11.038 1.870 0.548 0.821 1.000 0.500 CA 1.179 16 residues pruned to eliminate duplicates Z: 30 25.027 2.224 0.587 0.506 0.862 0.655 CB 1.519 30 residues pruned to eliminate duplicates Z: 7 6.656 1.727 0.424 0.669 0.833 0.833 CA 1.134 7 residues pruned to eliminate duplicates Z: 30 20.155 1.837 0.411 0.601 0.897 0.690 CB 1.463 21 residues pruned to eliminate duplicates Z: 6 2.327 1.493 -0.030 0.296 0.800 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 17 20.529 2.298 0.522 0.496 0.938 0.812 CB 1.571 17 residues pruned to eliminate duplicates Z: 11 10.484 1.648 0.609 0.835 0.700 0.500 CA 1.338 11 residues pruned to eliminate duplicates Z: 23 19.180 1.919 0.729 0.580 0.864 0.500 CB 1.321 23 residues pruned to eliminate duplicates Z: 39 24.370 2.049 0.666 0.437 0.921 0.579 CB 1.341 39 residues pruned to eliminate duplicates Z: 34 26.988 2.218 0.534 0.503 0.879 0.667 CB 1.566 34 residues pruned to eliminate duplicates Z: 7 9.987 1.853 0.318 0.830 1.000 0.667 CA 1.256 7 residues pruned to eliminate duplicates Z: 42 25.226 2.078 0.567 0.370 0.902 0.341 CB 1.541 42 residues pruned to eliminate duplicates Z: 34 16.050 2.017 0.468 0.402 0.818 0.333 CB 1.279 34 residues pruned to eliminate duplicates Z: 21 17.041 2.118 0.676 0.487 0.850 0.650 CB 1.280 24 residues pruned to eliminate duplicates Z: 41 28.632 2.019 0.711 0.481 0.950 0.475 CB 1.406 37 residues pruned to eliminate duplicates Z: 26 21.232 2.025 0.573 0.627 0.920 0.600 CB 1.286 26 residues pruned to eliminate duplicates Z: 10 17.122 1.879 0.703 0.837 1.000 0.556 CA 1.335 10 residues pruned to eliminate duplicates Z: 29 24.709 2.277 0.574 0.517 0.893 0.679 CB 1.435 29 residues pruned to eliminate duplicates Z: 11 22.012 1.815 1.083 0.894 1.000 0.600 CB 1.320 11 residues pruned to eliminate duplicates Z: 49 26.896 1.934 0.605 0.525 0.875 0.521 CB 1.394 49 residues pruned to eliminate duplicates Z: 45 26.858 2.057 0.736 0.455 0.886 0.568 CB 1.340 45 residues pruned to eliminate duplicates Z: 8 9.885 1.991 1.008 0.368 0.714 0.429 CA 1.507 9 residues pruned to eliminate duplicates Z: 8 9.585 1.621 0.757 0.664 1.000 0.857 C 1.092 Z: 42 32.790 2.192 0.623 0.542 0.927 0.659 CB 1.491 42 residues pruned to eliminate duplicates Z: 16 17.361 2.248 0.306 0.570 0.933 0.600 CB 1.530 16 residues pruned to eliminate duplicates Z: 15 13.269 1.754 0.665 0.574 0.857 0.571 CA 1.320 15 residues pruned to eliminate duplicates Z: 7 12.298 1.568 0.749 0.878 1.000 0.500 CA 1.329 7 residues pruned to eliminate duplicates Z: 10 13.001 1.847 0.758 0.759 0.889 0.556 CB 1.193 10 residues pruned to eliminate duplicates Z: 7 6.144 1.671 0.280 0.890 1.000 1.000 CB 0.843 7 residues pruned to eliminate duplicates Z: 14 5.697 1.701 0.571 0.528 0.846 0.692 CB 0.680 14 residues pruned to eliminate duplicates Z: 13 22.139 2.240 1.151 0.592 0.917 0.833 CB 1.325 13 residues pruned to eliminate duplicates Z: 66 37.414 2.101 0.692 0.458 0.923 0.508 CB 1.476 66 residues pruned to eliminate duplicates Z: 8 12.302 1.980 0.289 0.907 0.857 0.714 CA 1.511 8 residues pruned to eliminate duplicates Z: 24 22.900 2.051 0.832 0.560 0.870 0.652 CB 1.378 24 residues pruned to eliminate duplicates Z: 6 5.389 1.568 0.324 0.661 1.000 0.800 CB 1.000 6 residues pruned to eliminate duplicates Z: 8 6.961 1.665 0.663 0.411 0.857 0.714 CB 1.217 8 residues pruned to eliminate duplicates Z: 23 18.031 1.995 0.524 0.549 0.909 0.500 CB 1.327 21 residues pruned to eliminate duplicates Z: 22 22.086 2.114 0.605 0.537 0.905 0.571 CA 1.514 22 residues pruned to eliminate duplicates Z: 29 27.407 2.080 0.724 0.549 0.929 0.714 CB 1.483 29 residues pruned to eliminate duplicates Z: 58 37.453 2.182 0.727 0.516 0.895 0.667 CB 1.449 66 residues pruned to eliminate duplicates Z: 14 18.087 1.956 0.635 0.585 1.000 0.615 CA 1.445 13 residues pruned to eliminate duplicates Z: 66 38.816 2.121 0.758 0.479 0.892 0.554 CB 1.479 66 residues pruned to eliminate duplicates Z: 18 19.328 2.057 0.672 0.495 1.000 0.471 CB 1.370 18 residues pruned to eliminate duplicates Z: 15 12.737 2.015 0.463 0.425 0.857 0.357 CA 1.457 15 residues pruned to eliminate duplicates Z: 78 40.282 2.075 0.687 0.489 0.922 0.584 CB 1.438 78 residues pruned to eliminate duplicates Z: 19 19.621 2.093 0.350 0.590 0.889 0.500 CB 1.690 19 residues pruned to eliminate duplicates Z: 8 4.590 1.710 0.286 0.441 0.714 0.429 CB 1.173 8 residues pruned to eliminate duplicates Z: 7 8.623 1.701 0.366 0.760 1.000 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 8 10.952 1.893 0.567 0.646 1.000 0.714 CB 1.218 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.046 1.598 0.625 0.443 1.000 0.600 N 1.286 6 residues pruned to eliminate duplicates Z: 28 23.786 2.040 0.787 0.542 0.889 0.481 CB 1.355 31 residues pruned to eliminate duplicates Z: 12 13.312 1.740 0.415 0.734 1.000 0.455 CA 1.320 12 residues pruned to eliminate duplicates Z: 28 28.348 2.096 0.706 0.601 1.000 0.704 CB 1.385 28 residues pruned to eliminate duplicates Z: 30 26.310 2.037 0.827 0.582 0.897 0.517 CB 1.353 30 residues pruned to eliminate duplicates Z: 10 9.944 1.625 0.526 0.842 1.000 0.778 CA 0.996 10 residues pruned to eliminate duplicates Z: 30 28.261 2.022 0.867 0.596 0.931 0.552 CB 1.363 30 residues pruned to eliminate duplicates Z: 50 34.715 2.062 0.769 0.536 0.898 0.612 CB 1.462 50 residues pruned to eliminate duplicates Z: 31 22.629 1.968 0.727 0.562 0.867 0.600 CB 1.321 31 residues pruned to eliminate duplicates Z: 28 27.368 2.104 0.735 0.585 0.963 0.556 CB 1.381 26 residues pruned to eliminate duplicates Z: 10 11.129 1.984 0.534 0.706 0.889 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 22 26.989 2.092 0.652 0.663 1.000 0.762 CB 1.466 22 residues pruned to eliminate duplicates Z: 55 30.199 1.969 0.665 0.509 0.926 0.648 CB 1.341 56 residues pruned to eliminate duplicates Z: 11 18.644 1.741 0.794 0.861 1.000 0.600 CA 1.387 11 residues pruned to eliminate duplicates Z: 24 28.671 2.009 0.793 0.643 1.000 0.696 CB 1.452 24 residues pruned to eliminate duplicates Z: 25 25.949 1.955 0.824 0.643 0.917 0.667 CB 1.417 24 residues pruned to eliminate duplicates Z: 10 20.360 1.872 0.694 0.892 1.000 0.889 CA 1.538 11 residues pruned to eliminate duplicates Z: 9 18.447 1.857 0.802 0.865 1.000 0.625 CA 1.428 9 residues pruned to eliminate duplicates Z: 11 15.454 1.728 0.501 0.871 1.000 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 24 23.502 1.859 0.694 0.701 0.957 0.652 CB 1.355 24 residues pruned to eliminate duplicates Z: 6 3.854 2.151 0.354 0.285 0.600 0.200 CB 1.255 6 residues pruned to eliminate duplicates Z: 13 9.254 2.068 0.538 0.351 0.833 0.417 CB 1.185 13 residues pruned to eliminate duplicates Z: 8 4.255 1.656 0.772 0.224 0.571 0.429 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 7.370 1.605 0.509 0.474 1.000 0.625 CA 1.106 9 residues pruned to eliminate duplicates Z: 8 6.496 1.693 0.469 0.548 0.857 0.857 CB 1.099 8 residues pruned to eliminate duplicates Z: 21 19.352 2.140 0.536 0.531 0.950 0.550 CB 1.343 21 residues pruned to eliminate duplicates Z: 19 20.290 2.224 0.574 0.598 0.833 0.611 CB 1.493 19 residues pruned to eliminate duplicates Z: 23 18.018 2.032 0.463 0.513 0.909 0.409 CB 1.404 23 residues pruned to eliminate duplicates Z: 20 28.403 2.214 0.792 0.623 1.000 0.526 CB 1.463 20 residues pruned to eliminate duplicates Z: 20 19.941 2.149 0.454 0.561 0.947 0.474 CB 1.457 20 residues pruned to eliminate duplicates Z: 20 24.706 2.183 0.563 0.579 1.000 0.526 CB 1.540 20 residues pruned to eliminate duplicates Z: 22 20.496 2.083 0.524 0.548 0.952 0.524 CB 1.411 22 residues pruned to eliminate duplicates Z: 19 25.708 2.248 0.576 0.644 0.944 0.611 CB 1.583 21 residues pruned to eliminate duplicates Z: 6 4.010 1.581 0.901 0.462 0.800 0.600 CA 0.775 6 residues pruned to eliminate duplicates Z: 94 45.503 2.144 0.624 0.515 0.914 0.538 CB 1.461 94 residues pruned to eliminate duplicates Z: 11 8.695 1.930 0.454 0.428 0.900 0.600 CB 1.173 11 residues pruned to eliminate duplicates Z: 21 22.347 2.132 0.779 0.566 0.900 0.500 CB 1.373 21 residues pruned to eliminate duplicates Z: 54 35.100 2.191 0.619 0.529 0.887 0.528 CB 1.489 54 residues pruned to eliminate duplicates Z: 75 41.806 2.150 0.610 0.520 0.919 0.622 CB 1.498 75 residues pruned to eliminate duplicates Z: 11 10.409 2.143 0.623 0.428 0.800 0.600 CA 1.275 11 residues pruned to eliminate duplicates Z: 37 35.595 2.263 0.658 0.575 0.944 0.694 CB 1.557 37 residues pruned to eliminate duplicates Z: 90 37.445 2.138 0.534 0.487 0.854 0.584 CB 1.436 90 residues pruned to eliminate duplicates Z: 20 24.696 2.287 0.572 0.595 0.947 0.737 CB 1.520 20 residues pruned to eliminate duplicates Z: 58 34.738 2.158 0.645 0.515 0.877 0.614 CB 1.457 58 residues pruned to eliminate duplicates Z: 28 28.353 2.306 0.521 0.546 0.889 0.667 CB 1.674 28 residues pruned to eliminate duplicates Z: 20 28.492 2.351 0.697 0.571 0.947 0.737 CB 1.614 20 residues pruned to eliminate duplicates Z: 56 30.523 2.188 0.464 0.482 0.873 0.564 CB 1.499 56 residues pruned to eliminate duplicates Z: 16 22.169 2.191 0.549 0.637 1.000 0.667 CB 1.482 16 residues pruned to eliminate duplicates Z: 59 36.778 2.128 0.724 0.503 0.897 0.569 CB 1.464 59 residues pruned to eliminate duplicates Z: 75 37.511 2.159 0.561 0.503 0.892 0.608 CB 1.446 75 residues pruned to eliminate duplicates Z: 56 33.404 2.150 0.656 0.495 0.891 0.636 CB 1.427 56 residues pruned to eliminate duplicates Z: 55 36.094 2.161 0.709 0.500 0.926 0.630 CB 1.437 55 residues pruned to eliminate duplicates Z: 48 34.157 2.235 0.628 0.523 0.894 0.574 CB 1.499 48 residues pruned to eliminate duplicates Z: 36 30.494 2.156 0.661 0.544 0.943 0.686 CB 1.462 36 residues pruned to eliminate duplicates Z: 35 30.223 2.243 0.592 0.567 0.912 0.765 CB 1.492 35 residues pruned to eliminate duplicates Z: 38 30.202 2.240 0.549 0.525 0.865 0.649 CB 1.614 38 residues pruned to eliminate duplicates Z: 32 29.190 2.257 0.532 0.514 0.935 0.710 CB 1.599 32 residues pruned to eliminate duplicates Z: 57 29.006 1.992 0.563 0.445 0.911 0.554 CB 1.447 57 residues pruned to eliminate duplicates Z: 24 30.130 2.331 0.661 0.558 0.913 0.652 CB 1.680 24 residues pruned to eliminate duplicates Z: 59 35.684 2.119 0.645 0.486 0.914 0.638 CB 1.491 59 residues pruned to eliminate duplicates Z: 61 33.170 2.077 0.640 0.489 0.900 0.467 CB 1.412 61 residues pruned to eliminate duplicates Z: 46 31.395 2.175 0.705 0.496 0.889 0.622 CB 1.426 46 residues pruned to eliminate duplicates Z: 79 40.546 2.135 0.608 0.496 0.910 0.577 CB 1.475 79 residues pruned to eliminate duplicates Z: 19 17.335 2.055 0.496 0.495 0.833 0.500 CB 1.603 19 residues pruned to eliminate duplicates Z: 59 34.042 2.125 0.597 0.497 0.897 0.586 CB 1.474 59 residues pruned to eliminate duplicates Z: 19 15.865 2.037 0.597 0.475 0.889 0.500 CA 1.327 19 residues pruned to eliminate duplicates Z: 46 25.781 2.060 0.529 0.456 0.911 0.489 CB 1.402 46 residues pruned to eliminate duplicates Z: 93 31.780 1.982 0.541 0.466 0.859 0.478 CB 1.308 93 residues pruned to eliminate duplicates Z: 29 16.870 1.902 0.488 0.433 0.893 0.571 CB 1.353 29 residues pruned to eliminate duplicates Z: 19 12.999 1.779 0.643 0.382 0.944 0.722 CB 1.259 Z: 6 2.283 1.693 0.510 0.247 0.600 0.400 CB 0.891 Z: 8 5.772 1.364 1.174 0.410 0.857 0.571 CB 0.943 14 residues pruned to eliminate duplicates Z: 13 8.279 1.820 0.995 0.465 0.750 0.500 CB 0.910 13 residues pruned to eliminate duplicates Z: 33 22.746 1.991 0.611 0.496 0.875 0.469 CB 1.439 33 residues pruned to eliminate duplicates Z: 28 20.916 1.989 0.549 0.499 0.889 0.519 CB 1.472 28 residues pruned to eliminate duplicates Z: 32 23.108 2.019 0.638 0.484 0.903 0.484 CB 1.412 32 residues pruned to eliminate duplicates Z: 23 22.275 2.027 0.589 0.574 0.909 0.455 CA 1.510 23 residues pruned to eliminate duplicates Z: 21 28.053 2.133 0.754 0.576 1.000 0.650 CB 1.557 21 residues pruned to eliminate duplicates Z: 23 24.402 2.062 0.740 0.542 0.955 0.455 CB 1.458 23 residues pruned to eliminate duplicates Z: 58 32.115 2.160 0.537 0.510 0.860 0.596 CB 1.475 58 residues pruned to eliminate duplicates Z: 21 22.757 2.128 0.568 0.539 0.950 0.400 CA 1.546 21 residues pruned to eliminate duplicates Z: 22 19.875 2.092 0.558 0.488 0.905 0.571 CA 1.489 22 residues pruned to eliminate duplicates Z: 20 20.274 2.057 0.633 0.530 0.895 0.474 CA 1.503 20 residues pruned to eliminate duplicates Z: 20 21.378 2.077 0.708 0.485 0.947 0.526 CB 1.482 20 residues pruned to eliminate duplicates Z: 22 23.067 2.101 0.721 0.526 0.905 0.571 CB 1.499 22 residues pruned to eliminate duplicates Z: 20 17.450 2.017 0.616 0.446 0.895 0.421 CB 1.450 20 residues pruned to eliminate duplicates Z: 45 33.422 2.175 0.718 0.515 0.886 0.614 CB 1.499 45 residues pruned to eliminate duplicates Z: 22 23.273 2.099 0.714 0.535 0.905 0.524 CA 1.507 22 residues pruned to eliminate duplicates Z: 19 17.434 2.089 0.600 0.405 0.889 0.444 CA 1.528 19 residues pruned to eliminate duplicates Z: 19 19.829 2.086 0.681 0.517 0.889 0.500 CB 1.475 19 residues pruned to eliminate duplicates Z: 16 19.290 2.101 0.530 0.510 0.933 0.533 CA 1.645 16 residues pruned to eliminate duplicates Z: 21 21.109 2.141 0.484 0.508 0.950 0.350 CB 1.551 21 residues pruned to eliminate duplicates Z: 22 20.713 2.095 0.597 0.518 0.905 0.286 CB 1.467 22 residues pruned to eliminate duplicates Z: 22 20.662 2.090 0.560 0.526 0.905 0.476 CA 1.489 22 residues pruned to eliminate duplicates Z: 18 26.228 2.214 0.809 0.589 0.941 0.647 CB 1.550 18 residues pruned to eliminate duplicates Z: 10 5.271 1.644 0.538 0.316 0.667 0.444 CB 1.278 10 residues pruned to eliminate duplicates Z: 31 22.932 2.147 0.507 0.453 0.900 0.433 CB 1.509 31 residues pruned to eliminate duplicates Z: 113 43.096 2.099 0.528 0.451 0.902 0.536 CB 1.480 113 residues pruned to eliminate duplicates Z: 43 27.632 2.129 0.503 0.477 0.905 0.476 CB 1.507 43 residues pruned to eliminate duplicates Z: 42 21.886 2.168 0.505 0.453 0.854 0.537 CB 1.288 42 residues pruned to eliminate duplicates Z: 58 34.800 2.163 0.714 0.464 0.912 0.632 CB 1.413 58 residues pruned to eliminate duplicates Z: 53 34.101 2.173 0.590 0.511 0.923 0.538 CB 1.468 53 residues pruned to eliminate duplicates Z: 58 32.527 2.175 0.592 0.476 0.895 0.561 CB 1.425 58 residues pruned to eliminate duplicates Z: 40 27.478 2.225 0.623 0.497 0.897 0.667 CB 1.362 40 residues pruned to eliminate duplicates Z: 111 44.519 2.118 0.500 0.510 0.891 0.545 CB 1.485 111 residues pruned to eliminate duplicates Z: 20 20.474 2.173 0.641 0.513 0.895 0.684 CB 1.454 20 residues pruned to eliminate duplicates Z: 93 42.481 2.178 0.622 0.458 0.891 0.511 CB 1.468 93 residues pruned to eliminate duplicates Z: 23 22.331 2.093 0.726 0.566 0.864 0.727 CB 1.431 23 residues pruned to eliminate duplicates Z: 27 31.596 2.317 0.705 0.525 0.923 0.769 CB 1.659 27 residues pruned to eliminate duplicates Z: 60 32.017 2.094 0.673 0.447 0.898 0.627 CB 1.400 60 residues pruned to eliminate duplicates Z: 54 34.942 2.200 0.723 0.502 0.887 0.604 CB 1.425 54 residues pruned to eliminate duplicates Z: 58 37.008 2.172 0.749 0.475 0.877 0.614 CB 1.508 58 residues pruned to eliminate duplicates Z: 43 26.879 2.137 0.583 0.466 0.881 0.571 CB 1.441 43 residues pruned to eliminate duplicates Z: 49 32.388 2.170 0.645 0.471 0.917 0.625 CB 1.472 49 residues pruned to eliminate duplicates Z: 32 15.551 1.996 0.605 0.388 0.774 0.387 CB 1.268 32 residues pruned to eliminate duplicates Z: 46 23.957 2.106 0.749 0.386 0.844 0.444 CB 1.296 46 residues pruned to eliminate duplicates Z: 79 28.255 2.071 0.575 0.334 0.833 0.385 CB 1.412 79 residues pruned to eliminate duplicates Z: 16 13.827 2.142 0.341 0.446 0.933 0.267 CB 1.408 16 residues pruned to eliminate duplicates Z: 99 45.982 2.142 0.632 0.484 0.908 0.571 CB 1.487 99 residues pruned to eliminate duplicates Z: 82 40.516 2.181 0.675 0.467 0.852 0.580 CB 1.495 82 residues pruned to eliminate duplicates Z: 47 33.184 2.189 0.717 0.476 0.913 0.565 CB 1.461 47 residues pruned to eliminate duplicates Z: 40 26.232 2.088 0.579 0.453 0.897 0.590 CB 1.489 40 residues pruned to eliminate duplicates Z: 31 26.934 2.219 0.569 0.533 0.867 0.633 CB 1.578 31 residues pruned to eliminate duplicates Z: 53 37.059 2.187 0.796 0.523 0.923 0.654 CB 1.386 53 residues pruned to eliminate duplicates Z: 20 13.299 1.978 0.589 0.343 0.895 0.421 CB 1.288 20 residues pruned to eliminate duplicates Z: 27 19.147 2.067 0.598 0.443 0.885 0.500 CB 1.363 27 residues pruned to eliminate duplicates Z: 49 31.803 2.125 0.760 0.438 0.875 0.500 CB 1.495 49 residues pruned to eliminate duplicates Z: 27 20.624 2.068 0.741 0.452 0.923 0.538 CB 1.278 27 residues pruned to eliminate duplicates Z: 49 31.601 2.124 0.640 0.483 0.917 0.542 CB 1.453 49 residues pruned to eliminate duplicates Z: 12 12.636 1.908 1.037 0.419 0.909 0.545 CB 1.174 12 residues pruned to eliminate duplicates Z: 88 43.082 2.188 0.690 0.471 0.885 0.540 CB 1.453 88 residues pruned to eliminate duplicates Z: 23 20.519 2.013 0.753 0.447 0.955 0.591 CB 1.371 23 residues pruned to eliminate duplicates Z: 28 22.364 2.078 0.839 0.444 0.852 0.556 CB 1.400 28 residues pruned to eliminate duplicates Z: 27 18.077 1.977 0.809 0.433 0.923 0.500 CB 1.151 27 residues pruned to eliminate duplicates Z: 29 20.907 2.040 0.849 0.424 0.929 0.607 CB 1.220 29 residues pruned to eliminate duplicates Z: 52 30.513 2.122 0.724 0.452 0.863 0.431 CB 1.421 52 residues pruned to eliminate duplicates Z: 27 21.020 2.070 0.825 0.456 0.885 0.615 CB 1.290 27 residues pruned to eliminate duplicates Z: 35 19.839 2.038 0.638 0.427 0.882 0.588 CB 1.246 35 residues pruned to eliminate duplicates Z: 44 34.703 2.128 0.714 0.474 0.953 0.442 CB 1.563 44 residues pruned to eliminate duplicates Z: 48 29.131 2.091 0.555 0.475 0.894 0.468 CB 1.500 48 residues pruned to eliminate duplicates Z: 27 23.461 2.119 0.746 0.484 0.923 0.615 CB 1.369 27 residues pruned to eliminate duplicates Z: 53 35.941 2.174 0.730 0.468 0.904 0.500 CB 1.514 53 residues pruned to eliminate duplicates Z: 58 32.873 2.137 0.630 0.461 0.877 0.456 CB 1.483 58 residues pruned to eliminate duplicates Z: 25 22.662 1.992 0.747 0.453 0.917 0.625 C 1.521 25 residues pruned to eliminate duplicates Z: 54 34.855 2.129 0.708 0.452 0.906 0.491 CB 1.528 54 residues pruned to eliminate duplicates Z: 48 32.157 2.124 0.615 0.467 0.936 0.511 CB 1.510 48 residues pruned to eliminate duplicates Z: 84 36.749 2.164 0.535 0.441 0.855 0.494 CB 1.509 84 residues pruned to eliminate duplicates Z: 58 34.136 2.108 0.673 0.420 0.912 0.474 CB 1.528 58 residues pruned to eliminate duplicates Z: 38 28.663 2.117 0.702 0.478 0.919 0.595 CB 1.456 38 residues pruned to eliminate duplicates Z: 45 35.874 2.117 0.628 0.492 0.977 0.659 CB 1.619 45 residues pruned to eliminate duplicates Z: 77 38.960 2.079 0.647 0.486 0.895 0.566 CB 1.480 77 residues pruned to eliminate duplicates Z: 52 31.411 2.072 0.572 0.495 0.882 0.412 CB 1.538 52 residues pruned to eliminate duplicates Z: 56 35.731 2.138 0.701 0.447 0.909 0.527 CB 1.538 56 residues pruned to eliminate duplicates Z: 49 29.367 2.095 0.532 0.487 0.917 0.500 CB 1.460 49 residues pruned to eliminate duplicates Z: 74 40.381 2.086 0.657 0.498 0.904 0.493 CB 1.516 74 residues pruned to eliminate duplicates Z: 79 39.981 2.088 0.641 0.512 0.910 0.462 CB 1.434 79 residues pruned to eliminate duplicates Z: 44 34.796 2.134 0.688 0.484 0.953 0.512 CB 1.571 44 residues pruned to eliminate duplicates Z: 74 35.882 2.135 0.676 0.434 0.849 0.507 CB 1.480 74 residues pruned to eliminate duplicates Z: 49 27.947 2.110 0.557 0.439 0.854 0.604 CB 1.532 49 residues pruned to eliminate duplicates Z: 58 32.797 2.121 0.617 0.417 0.912 0.544 CB 1.514 58 residues pruned to eliminate duplicates Z: 78 40.578 2.109 0.675 0.490 0.883 0.506 CB 1.498 78 residues pruned to eliminate duplicates Z: 62 33.874 2.096 0.511 0.523 0.902 0.508 CB 1.485 62 residues pruned to eliminate duplicates Z: 49 33.319 2.119 0.684 0.475 0.917 0.562 CB 1.507 49 residues pruned to eliminate duplicates Z: 49 32.047 2.103 0.676 0.445 0.938 0.562 CB 1.481 49 residues pruned to eliminate duplicates Z: 44 23.556 2.120 0.456 0.419 0.860 0.326 CB 1.472 44 residues pruned to eliminate duplicates Z: 47 25.721 2.085 0.620 0.404 0.848 0.478 CB 1.465 47 residues pruned to eliminate duplicates Z: 48 33.875 2.132 0.756 0.465 0.915 0.596 CB 1.495 48 residues pruned to eliminate duplicates Z: 48 35.300 2.152 0.647 0.465 0.957 0.404 CB 1.573 48 residues pruned to eliminate duplicates Z: 55 32.833 2.015 0.661 0.507 0.926 0.426 CB 1.432 55 residues pruned to eliminate duplicates Z: 44 23.780 2.090 0.522 0.406 0.860 0.419 CB 1.463 44 residues pruned to eliminate duplicates Z: 89 39.059 2.143 0.708 0.404 0.886 0.511 CB 1.420 89 residues pruned to eliminate duplicates Z: 81 38.393 2.078 0.636 0.489 0.887 0.538 CB 1.438 81 residues pruned to eliminate duplicates Z: 52 29.912 2.074 0.709 0.439 0.882 0.490 CB 1.425 52 residues pruned to eliminate duplicates Z: 74 39.307 2.110 0.630 0.500 0.863 0.507 CB 1.550 74 residues pruned to eliminate duplicates Z: 36 25.512 2.114 0.717 0.412 0.857 0.429 CB 1.519 36 residues pruned to eliminate duplicates Z: 77 42.906 2.135 0.679 0.498 0.921 0.539 CB 1.493 77 residues pruned to eliminate duplicates Z: 62 35.147 2.112 0.768 0.439 0.869 0.541 CB 1.476 62 residues pruned to eliminate duplicates Z: 62 32.791 2.113 0.755 0.421 0.852 0.590 CB 1.442 62 residues pruned to eliminate duplicates Z: 51 36.241 2.122 0.725 0.507 0.880 0.440 CB 1.580 51 residues pruned to eliminate duplicates Z: 73 40.415 2.099 0.716 0.482 0.889 0.500 CB 1.515 73 residues pruned to eliminate duplicates Z: 14 9.126 1.952 0.620 0.189 0.846 0.385 CB 1.373 14 residues pruned to eliminate duplicates Z: 63 32.368 2.060 0.695 0.441 0.887 0.565 CB 1.411 63 residues pruned to eliminate duplicates Z: 75 42.880 2.078 0.738 0.495 0.919 0.514 CB 1.509 75 residues pruned to eliminate duplicates Z: 73 42.685 2.123 0.712 0.505 0.903 0.611 CB 1.524 73 residues pruned to eliminate duplicates Z: 53 33.014 2.063 0.664 0.490 0.885 0.404 CB 1.523 53 residues pruned to eliminate duplicates Z: 16 28.563 2.096 0.725 0.772 1.000 0.600 CA 1.604 16 residues pruned to eliminate duplicates Z: 23 21.865 1.870 0.724 0.681 0.864 0.455 CB 1.418 23 residues pruned to eliminate duplicates Z: 25 24.700 1.947 0.696 0.618 0.917 0.583 CB 1.491 25 residues pruned to eliminate duplicates Z: 53 37.040 2.076 0.728 0.541 0.923 0.481 CB 1.490 53 residues pruned to eliminate duplicates Z: 22 28.164 2.035 0.734 0.702 0.952 0.714 CB 1.521 22 residues pruned to eliminate duplicates Z: 78 47.575 2.117 0.783 0.541 0.935 0.545 CB 1.476 78 residues pruned to eliminate duplicates Z: 46 29.013 2.056 0.638 0.526 0.889 0.533 CB 1.409 46 residues pruned to eliminate duplicates Z: 74 43.546 2.091 0.766 0.531 0.890 0.616 CB 1.504 74 residues pruned to eliminate duplicates Z: 86 44.853 2.087 0.779 0.490 0.906 0.647 CB 1.461 86 residues pruned to eliminate duplicates Z: 52 37.613 2.117 0.641 0.550 0.941 0.608 CB 1.535 52 residues pruned to eliminate duplicates Z: 53 35.540 2.073 0.688 0.529 0.923 0.519 CB 1.484 53 residues pruned to eliminate duplicates Z: 78 43.492 2.103 0.733 0.523 0.935 0.675 CB 1.421 78 residues pruned to eliminate duplicates Z: 34 26.718 1.991 0.594 0.556 0.970 0.606 CB 1.431 34 residues pruned to eliminate duplicates Z: 38 26.145 2.047 0.668 0.509 0.865 0.595 CB 1.442 38 residues pruned to eliminate duplicates Z: 57 35.928 2.115 0.882 0.483 0.893 0.679 CB 1.375 57 residues pruned to eliminate duplicates Z: 15 10.177 2.049 0.386 0.429 0.857 0.643 CB 1.203 15 residues pruned to eliminate duplicates Z: 31 19.688 1.965 0.560 0.465 0.900 0.433 CB 1.350 50 residues pruned to eliminate duplicates Z: 80 40.946 2.148 0.685 0.495 0.899 0.570 CB 1.424 80 residues pruned to eliminate duplicates Z: 34 24.480 2.048 0.815 0.445 0.939 0.606 CB 1.291 34 residues pruned to eliminate duplicates Z: 82 40.953 2.116 0.775 0.474 0.889 0.593 CB 1.400 82 residues pruned to eliminate duplicates Z: 44 29.846 2.021 0.808 0.489 0.930 0.535 CB 1.354 44 residues pruned to eliminate duplicates Z: 48 28.420 2.042 0.710 0.450 0.936 0.426 CB 1.335 48 residues pruned to eliminate duplicates Z: 56 26.587 1.999 0.664 0.422 0.927 0.618 CB 1.261 56 residues pruned to eliminate duplicates Z: 21 23.378 2.159 0.645 0.510 1.000 0.400 CB 1.457 21 residues pruned to eliminate duplicates Z: 23 20.016 2.100 0.704 0.500 0.864 0.455 CB 1.381 23 residues pruned to eliminate duplicates Z: 21 21.191 2.159 0.553 0.517 0.950 0.450 CB 1.462 21 residues pruned to eliminate duplicates Z: 54 29.652 2.040 0.661 0.467 0.925 0.547 CB 1.345 54 residues pruned to eliminate duplicates Z: 42 34.513 2.110 0.877 0.491 0.976 0.537 CB 1.407 42 residues pruned to eliminate duplicates Z: 78 42.331 2.161 0.724 0.492 0.896 0.506 CB 1.457 78 residues pruned to eliminate duplicates Z: 24 15.699 1.990 0.637 0.519 0.783 0.348 CB 1.260 24 residues pruned to eliminate duplicates Z: 24 17.445 2.051 0.572 0.502 0.870 0.304 CB 1.295 24 residues pruned to eliminate duplicates Z: 11 10.862 1.924 0.431 0.593 0.800 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 77 42.261 2.149 0.744 0.491 0.921 0.553 CB 1.417 77 residues pruned to eliminate duplicates Z: 49 32.477 2.050 0.890 0.470 0.917 0.604 CB 1.361 49 residues pruned to eliminate duplicates Z: 24 16.676 2.037 0.508 0.470 0.870 0.304 CB 1.342 24 residues pruned to eliminate duplicates Z: 33 23.048 2.072 0.604 0.471 0.938 0.438 CB 1.346 33 residues pruned to eliminate duplicates 228 residues left after pruning, divided into chains as follows: A: 228 CC for partial structure against native data = 50.39 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.354, Connect. = 0.696 for dens.mod. cycle 1 = 0.304, Contrast = 0.415, Connect. = 0.733 for dens.mod. cycle 2 = 0.305, Contrast = 0.515, Connect. = 0.776 for dens.mod. cycle 3 = 0.305, Contrast = 0.508, Connect. = 0.777 for dens.mod. cycle 4 = 0.305, Contrast = 0.527, Connect. = 0.781 for dens.mod. cycle 5 = 0.305, Contrast = 0.525, Connect. = 0.781 for dens.mod. cycle 6 = 0.305, Contrast = 0.533, Connect. = 0.783 for dens.mod. cycle 7 = 0.305, Contrast = 0.533, Connect. = 0.784 for dens.mod. cycle 8 = 0.305, Contrast = 0.540, Connect. = 0.784 for dens.mod. cycle 9 TimeTaking 144.47