++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:32:32 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.ins Phases from ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.phi Native data from ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.hkl Listing output to ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.lst Phases output to ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.phs Poly-Ala trace output to ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 25667 Reflections read from file ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.phi 25667 Reflections read from file ./1vqz-2.0-parrot-hancs/1vqz-2.0-parrot-hancs.hkl 25667 Unique data, highest resolution = 1.990 Angstroms Anisotropic scaling: intensities multiplied by 0.000042h^2 -0.000007k^2 +0.000013l^2 +0.000000kl +0.000000hl +0.000000hk 13 Reflections with d > 2.190 and 0 in range 2.190 > d > 1.990 added Density sharpening factor set to 0.77 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.685 = 0.300, Contrast = 0.359, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.520, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1698 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 368 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 42.148 2.241 1.278 0.907 0.929 0.500 CB 1.688 B: 15 43.957 2.255 1.347 0.912 1.000 0.714 CA 1.572 15 residues pruned to eliminate duplicates C: 15 42.103 2.267 1.003 0.940 1.000 0.714 CA 1.721 15 residues pruned to eliminate duplicates D: 15 39.506 2.133 1.299 0.895 0.929 0.714 CB 1.663 15 residues pruned to eliminate duplicates E: 17 29.497 1.984 1.221 0.840 0.812 0.438 CA 1.537 17 residues pruned to eliminate duplicates F: 11 17.078 1.940 0.860 0.842 0.900 0.700 CA 1.239 G: 16 22.540 1.938 0.971 0.865 0.933 0.733 CA 1.196 H: 16 27.197 2.139 0.717 0.886 1.000 0.867 CA 1.379 16 residues pruned to eliminate duplicates I: 11 15.319 1.801 1.018 0.766 0.800 0.600 CA 1.316 11 residues pruned to eliminate duplicates J: 16 26.105 2.130 0.747 0.910 0.933 0.867 CA 1.376 16 residues pruned to eliminate duplicates K: 16 20.845 1.967 0.457 0.937 1.000 0.933 CA 1.307 L: 10 13.276 1.874 0.557 0.801 1.000 0.778 CA 1.166 M: 22 18.394 1.851 1.171 0.477 0.905 0.571 CB 1.130 N: 15 24.542 2.001 0.860 0.924 1.000 0.786 CA 1.238 16 residues pruned to eliminate duplicates O: 21 27.301 2.041 1.230 0.550 0.900 0.650 CB 1.419 P: 13 16.106 1.834 0.826 0.893 0.833 0.667 CA 1.196 Q: 9 8.122 1.854 0.727 0.463 0.875 0.750 CA 1.065 R: 38 32.946 2.043 1.226 0.546 0.892 0.757 CB 1.276 38 residues pruned to eliminate duplicates S: 22 25.825 1.970 1.154 0.546 0.952 0.667 CA 1.333 22 residues pruned to eliminate duplicates T: 13 13.588 1.848 0.625 0.876 0.750 0.333 CA 1.265 13 residues pruned to eliminate duplicates U: 7 6.141 1.672 0.843 0.524 1.000 0.667 CB 0.794 V: 21 26.741 1.995 1.131 0.580 0.950 0.750 CB 1.371 20 residues pruned to eliminate duplicates W: 11 16.263 1.840 0.798 0.823 0.900 0.600 CA 1.305 11 residues pruned to eliminate duplicates X: 15 24.400 2.040 0.625 0.889 1.000 0.643 CB 1.417 16 residues pruned to eliminate duplicates Y: 11 14.146 1.941 0.960 0.890 0.900 0.600 CA 0.940 11 residues pruned to eliminate duplicates Z: 13 14.837 1.856 0.620 0.886 0.833 0.583 CA 1.233 13 residues pruned to eliminate duplicates Z: 11 18.421 1.975 0.762 0.927 0.900 0.800 CB 1.303 10 residues pruned to eliminate duplicates Z: 35 29.088 1.993 0.749 0.595 0.912 0.588 CA 1.433 10 residues pruned to eliminate duplicates Z: 54 31.235 1.889 0.807 0.528 0.906 0.623 CB 1.350 34 residues pruned to eliminate duplicates Z: 12 13.898 1.830 0.447 0.863 1.000 0.727 CA 1.161 12 residues pruned to eliminate duplicates Z: 66 35.885 1.930 0.864 0.521 0.892 0.631 CB 1.359 67 residues pruned to eliminate duplicates Z: 30 18.748 2.036 1.003 0.430 0.793 0.517 CB 1.158 Z: 15 29.199 2.043 0.972 0.938 1.000 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 15 31.180 2.202 0.825 0.909 1.000 0.857 CA 1.471 15 residues pruned to eliminate duplicates Z: 12 13.025 1.945 1.096 0.299 0.818 0.455 N 1.473 Z: 37 37.217 2.085 0.983 0.613 0.917 0.611 CA 1.470 41 residues pruned to eliminate duplicates Z: 17 26.245 1.952 0.663 0.925 1.000 0.562 CA 1.418 17 residues pruned to eliminate duplicates Z: 18 28.342 1.854 1.097 0.918 0.941 0.706 CB 1.324 17 residues pruned to eliminate duplicates Z: 14 17.186 1.625 0.839 0.866 0.923 0.846 CA 1.265 14 residues pruned to eliminate duplicates Z: 8 11.685 2.016 0.757 0.433 0.857 0.571 CB 1.558 8 residues pruned to eliminate duplicates Z: 14 30.420 2.076 1.089 0.931 1.000 0.308 CB 1.359 14 residues pruned to eliminate duplicates Z: 10 25.653 2.012 1.191 0.867 1.000 0.889 CA 1.419 10 residues pruned to eliminate duplicates Z: 7 15.626 1.946 0.876 0.766 1.000 0.833 CA 1.380 7 residues pruned to eliminate duplicates Z: 7 9.008 1.924 0.265 0.767 0.833 0.500 CB 1.432 7 residues pruned to eliminate duplicates Z: 11 12.801 1.720 0.622 0.839 1.000 0.900 CA 1.084 10 residues pruned to eliminate duplicates Z: 15 36.792 2.243 1.027 0.894 1.000 0.929 CA 1.552 15 residues pruned to eliminate duplicates Z: 6 10.817 1.556 0.819 0.805 1.000 0.800 CA 1.310 6 residues pruned to eliminate duplicates Z: 18 21.974 1.936 0.489 0.839 1.000 0.941 CB 1.381 18 residues pruned to eliminate duplicates Z: 17 21.132 1.915 0.534 0.921 1.000 0.875 CA 1.266 17 residues pruned to eliminate duplicates Z: 34 28.783 1.963 0.804 0.593 0.939 0.606 CA 1.378 34 residues pruned to eliminate duplicates Z: 33 21.428 1.853 0.773 0.595 0.844 0.562 CA 1.247 33 residues pruned to eliminate duplicates Z: 6 3.835 1.682 0.448 0.477 0.800 0.400 CB 0.901 Z: 40 29.038 2.022 1.151 0.487 0.872 0.513 CB 1.242 44 residues pruned to eliminate duplicates Z: 23 27.321 1.963 1.244 0.554 0.955 0.591 CB 1.314 22 residues pruned to eliminate duplicates Z: 13 16.981 1.835 0.519 0.900 1.000 0.750 CA 1.256 13 residues pruned to eliminate duplicates Z: 7 13.666 1.803 1.090 0.874 1.000 1.000 CB 1.078 7 residues pruned to eliminate duplicates Z: 60 42.938 1.949 0.802 0.667 0.983 0.695 CB 1.388 32 residues pruned to eliminate duplicates Z: 14 16.891 1.802 0.930 0.873 0.769 0.462 CA 1.275 14 residues pruned to eliminate duplicates Z: 14 8.373 1.757 0.580 0.330 0.846 0.615 CB 1.191 13 residues pruned to eliminate duplicates Z: 12 15.552 1.689 0.584 0.897 1.000 0.818 CA 1.254 12 residues pruned to eliminate duplicates Z: 38 20.207 1.865 0.947 0.462 0.838 0.486 CB 1.135 50 residues pruned to eliminate duplicates Z: 6 7.010 1.693 0.427 0.862 1.000 1.000 CA 0.953 6 residues pruned to eliminate duplicates Z: 20 28.354 2.076 1.272 0.577 0.947 0.632 CB 1.352 20 residues pruned to eliminate duplicates Z: 18 29.116 1.876 0.886 0.945 1.000 0.706 CB 1.382 18 residues pruned to eliminate duplicates Z: 13 18.352 1.925 0.636 0.925 1.000 0.833 CA 1.181 13 residues pruned to eliminate duplicates Z: 36 32.347 1.882 0.776 0.729 1.000 0.457 CB 1.331 36 residues pruned to eliminate duplicates Z: 6 7.762 1.734 0.406 0.839 1.000 1.000 CA 1.063 6 residues pruned to eliminate duplicates Z: 18 12.589 1.768 0.089 0.902 0.941 0.941 CA 1.201 18 residues pruned to eliminate duplicates Z: 14 10.221 1.666 0.831 0.493 0.846 0.692 CB 1.106 Z: 11 17.036 1.872 0.768 0.878 0.900 0.600 CA 1.312 11 residues pruned to eliminate duplicates Z: 7 4.957 1.729 0.476 0.493 0.667 0.500 CA 1.197 7 residues pruned to eliminate duplicates Z: 10 15.183 1.874 0.719 0.837 0.889 0.778 CA 1.322 10 residues pruned to eliminate duplicates Z: 57 37.665 1.928 0.896 0.608 0.875 0.679 CB 1.420 125 residues pruned to eliminate duplicates Z: 15 20.857 1.987 0.618 0.907 1.000 0.929 CA 1.233 15 residues pruned to eliminate duplicates Z: 24 18.548 1.911 0.783 0.556 0.913 0.609 CB 1.177 7 residues pruned to eliminate duplicates Z: 21 26.804 1.997 1.035 0.604 1.000 0.700 CA 1.336 21 residues pruned to eliminate duplicates Z: 10 11.594 1.853 0.482 0.759 0.889 0.333 CB 1.257 11 residues pruned to eliminate duplicates Z: 7 5.616 1.654 0.269 0.640 1.000 0.833 CB 0.958 Z: 12 16.656 1.812 0.884 0.877 0.818 0.273 CB 1.305 Z: 47 30.230 1.812 0.766 0.592 0.978 0.565 CA 1.303 47 residues pruned to eliminate duplicates Z: 6 10.214 1.781 0.274 0.809 1.000 0.600 CA 1.538 6 residues pruned to eliminate duplicates Z: 8 7.944 1.374 1.085 0.761 1.000 0.714 CA 0.831 Z: 14 17.686 1.824 0.590 0.872 1.000 0.615 CA 1.233 13 residues pruned to eliminate duplicates Z: 7 7.507 1.633 0.787 0.595 1.000 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 11 16.959 1.798 0.728 0.907 1.000 0.200 CB 1.227 Z: 16 22.354 1.865 0.936 0.885 0.933 0.867 CA 1.237 16 residues pruned to eliminate duplicates Z: 53 40.976 1.963 0.876 0.706 0.962 0.615 CB 1.331 53 residues pruned to eliminate duplicates Z: 21 15.400 1.750 0.566 0.552 0.950 0.500 CB 1.257 11 residues pruned to eliminate duplicates Z: 16 30.060 1.965 1.149 0.930 0.933 0.400 CA 1.377 22 residues pruned to eliminate duplicates Z: 9 13.031 1.704 1.021 0.797 1.000 0.750 CB 1.031 9 residues pruned to eliminate duplicates Z: 8 11.051 1.788 0.398 0.914 1.000 0.714 CB 1.182 8 residues pruned to eliminate duplicates Z: 15 21.742 2.031 0.586 0.924 1.000 0.857 CA 1.267 15 residues pruned to eliminate duplicates Z: 10 10.807 1.608 1.404 0.568 1.000 0.667 CB 0.872 Z: 14 19.752 2.050 0.506 0.941 1.000 1.000 CA 1.232 14 residues pruned to eliminate duplicates Z: 45 36.212 2.017 0.968 0.556 0.932 0.568 CB 1.397 45 residues pruned to eliminate duplicates Z: 22 16.131 1.914 1.029 0.449 0.857 0.571 CA 1.115 22 residues pruned to eliminate duplicates Z: 37 33.456 2.057 0.933 0.586 0.944 0.528 CB 1.367 37 residues pruned to eliminate duplicates Z: 15 33.237 2.181 1.022 0.889 0.929 0.643 CB 1.561 15 residues pruned to eliminate duplicates Z: 20 27.298 2.073 1.064 0.583 0.947 0.632 CA 1.426 20 residues pruned to eliminate duplicates Z: 19 9.129 2.016 0.739 0.362 0.667 0.389 CB 1.067 19 residues pruned to eliminate duplicates Z: 48 39.995 1.885 0.875 0.774 0.957 0.511 CB 1.353 48 residues pruned to eliminate duplicates Z: 10 8.835 1.956 0.482 0.662 0.889 0.667 CB 0.984 10 residues pruned to eliminate duplicates Z: 6 9.584 1.811 0.512 0.823 1.000 0.400 CA 1.183 Z: 17 21.853 1.880 0.636 0.928 0.938 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 8 15.004 1.864 1.235 0.851 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 10 10.734 1.607 0.765 0.816 1.000 0.778 CB 0.958 10 residues pruned to eliminate duplicates Z: 18 29.296 2.136 1.176 0.651 0.941 0.706 CA 1.412 18 residues pruned to eliminate duplicates Z: 14 14.690 1.807 0.697 0.605 0.923 0.615 CB 1.303 14 residues pruned to eliminate duplicates Z: 7 8.754 1.739 0.566 0.769 1.000 0.667 CA 1.034 7 residues pruned to eliminate duplicates Z: 23 25.680 1.926 0.996 0.586 0.955 0.682 CA 1.374 23 residues pruned to eliminate duplicates Z: 9 9.275 1.854 0.691 0.439 0.875 0.625 CA 1.273 9 residues pruned to eliminate duplicates Z: 14 24.879 1.956 0.967 0.926 0.923 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 33 25.315 1.936 1.029 0.534 0.906 0.562 CB 1.216 33 residues pruned to eliminate duplicates Z: 10 6.989 1.771 0.882 0.437 0.778 0.556 CB 0.959 10 residues pruned to eliminate duplicates Z: 27 32.936 2.090 1.068 0.613 0.885 0.615 CB 1.518 27 residues pruned to eliminate duplicates Z: 54 31.897 1.924 0.544 0.668 0.962 0.736 CB 1.312 54 residues pruned to eliminate duplicates Z: 11 5.737 1.585 0.293 0.427 1.000 0.700 CB 0.955 7 residues pruned to eliminate duplicates Z: 12 11.760 1.659 0.701 0.868 0.909 0.455 CA 1.010 12 residues pruned to eliminate duplicates Z: 27 22.578 1.870 1.058 0.479 0.923 0.654 CA 1.274 27 residues pruned to eliminate duplicates Z: 7 4.244 1.721 0.583 0.228 0.667 0.500 CA 1.311 Z: 11 12.347 2.043 0.863 0.293 0.900 0.500 CB 1.438 11 residues pruned to eliminate duplicates Z: 19 14.099 1.829 0.083 0.842 1.000 0.944 CA 1.250 19 residues pruned to eliminate duplicates Z: 51 40.997 2.092 1.127 0.490 0.920 0.460 CA 1.430 51 residues pruned to eliminate duplicates Z: 17 21.183 1.930 0.453 0.909 1.000 0.938 CA 1.340 17 residues pruned to eliminate duplicates Z: 6 3.963 1.652 0.325 0.665 0.800 0.800 CB 0.868 Z: 11 17.289 1.699 0.940 0.884 0.900 0.800 CB 1.331 11 residues pruned to eliminate duplicates Z: 18 27.639 1.841 1.004 0.917 0.941 0.294 CB 1.363 18 residues pruned to eliminate duplicates Z: 18 14.528 1.808 0.167 0.903 1.000 0.882 CA 1.190 18 residues pruned to eliminate duplicates Z: 31 22.940 1.983 1.048 0.438 0.867 0.467 CB 1.269 31 residues pruned to eliminate duplicates Z: 15 31.505 2.113 0.920 0.904 0.929 0.857 CA 1.593 15 residues pruned to eliminate duplicates Z: 10 7.802 1.926 0.624 0.417 0.778 0.556 CB 1.166 Z: 19 40.192 2.187 1.132 0.816 1.000 0.833 CA 1.544 19 residues pruned to eliminate duplicates Z: 10 12.688 1.817 0.512 0.880 0.889 0.778 CB 1.255 10 residues pruned to eliminate duplicates Z: 23 18.425 1.860 0.895 0.631 0.955 0.773 CB 1.032 23 residues pruned to eliminate duplicates Z: 9 10.645 1.823 0.795 0.533 0.875 0.750 CA 1.273 9 residues pruned to eliminate duplicates Z: 9 8.413 1.559 0.759 0.518 0.875 0.875 CA 1.218 9 residues pruned to eliminate duplicates Z: 7 8.314 1.735 0.861 0.660 0.667 0.333 CA 1.359 8 residues pruned to eliminate duplicates Z: 54 37.991 2.028 1.102 0.537 0.887 0.434 CB 1.331 54 residues pruned to eliminate duplicates Z: 9 16.902 1.712 1.230 0.876 1.000 0.750 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 13.726 1.827 1.156 0.703 1.000 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 12 8.903 1.662 0.713 0.497 0.909 0.636 CA 1.040 13 residues pruned to eliminate duplicates Z: 16 12.605 1.782 0.620 0.409 0.867 0.600 CB 1.431 Z: 18 22.639 2.020 1.255 0.464 0.882 0.588 CB 1.417 18 residues pruned to eliminate duplicates Z: 12 17.006 1.834 0.764 0.892 0.909 0.545 CA 1.252 12 residues pruned to eliminate duplicates Z: 16 13.636 1.971 0.829 0.388 0.867 0.600 CA 1.269 16 residues pruned to eliminate duplicates Z: 6 2.880 1.492 -0.112 0.522 0.800 0.600 CB 1.189 Z: 16 11.848 1.928 0.819 0.780 0.600 0.200 CB 1.136 16 residues pruned to eliminate duplicates Z: 37 30.951 1.912 0.624 0.689 1.000 0.694 CB 1.397 37 residues pruned to eliminate duplicates Z: 15 21.051 1.906 0.654 0.895 1.000 0.929 CA 1.279 15 residues pruned to eliminate duplicates Z: 46 36.186 2.070 1.192 0.506 0.867 0.556 CB 1.363 46 residues pruned to eliminate duplicates Z: 51 31.192 1.931 0.761 0.518 0.920 0.620 CB 1.385 58 residues pruned to eliminate duplicates Z: 9 6.045 1.640 0.166 0.725 0.750 0.250 CA 1.217 9 residues pruned to eliminate duplicates Z: 20 16.406 1.865 0.703 0.545 0.895 0.526 CA 1.267 20 residues pruned to eliminate duplicates Z: 10 11.946 1.666 0.616 0.880 0.889 0.556 CA 1.205 10 residues pruned to eliminate duplicates Z: 44 26.444 1.886 0.489 0.604 0.977 0.767 CA 1.331 44 residues pruned to eliminate duplicates Z: 23 23.800 1.977 1.167 0.494 0.818 0.545 CB 1.456 23 residues pruned to eliminate duplicates Z: 6 6.207 1.750 0.372 0.795 0.800 0.400 CA 1.116 6 residues pruned to eliminate duplicates Z: 11 15.778 1.883 0.807 0.923 1.000 0.800 CA 1.030 Z: 17 26.561 1.947 1.050 0.893 0.938 0.312 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 21.421 2.001 0.751 0.920 0.929 0.571 CB 1.239 15 residues pruned to eliminate duplicates Z: 21 23.915 1.989 0.992 0.522 0.950 0.600 CA 1.391 21 residues pruned to eliminate duplicates Z: 38 22.430 1.869 0.707 0.550 0.838 0.541 CA 1.314 40 residues pruned to eliminate duplicates Z: 16 18.881 1.657 0.961 0.912 1.000 0.600 CB 1.062 Z: 7 5.569 1.664 0.490 0.546 0.833 0.667 CA 1.052 9 residues pruned to eliminate duplicates Z: 11 10.555 1.572 0.606 0.788 0.900 0.700 CA 1.140 11 residues pruned to eliminate duplicates Z: 7 3.332 1.697 0.408 0.428 0.667 0.333 CB 0.920 Z: 17 13.648 1.626 0.643 0.897 1.000 0.625 CB 0.914 16 residues pruned to eliminate duplicates Z: 8 3.613 1.447 0.500 0.347 0.714 0.429 CB 1.041 Z: 22 24.543 1.966 0.761 0.665 1.000 0.762 CB 1.328 22 residues pruned to eliminate duplicates Z: 7 4.950 1.699 -0.019 0.693 1.000 0.500 CB 1.017 Z: 11 19.500 1.927 0.916 0.899 0.900 0.200 CB 1.327 11 residues pruned to eliminate duplicates Z: 14 9.825 1.818 0.381 0.459 0.769 0.538 CA 1.471 14 residues pruned to eliminate duplicates Z: 16 14.653 1.676 0.483 0.914 1.000 0.867 CB 1.076 16 residues pruned to eliminate duplicates Z: 8 11.359 1.618 0.628 0.876 1.000 0.429 CB 1.185 8 residues pruned to eliminate duplicates Z: 17 13.272 1.566 0.422 0.917 1.000 0.938 CB 1.051 18 residues pruned to eliminate duplicates Z: 11 11.795 1.921 0.250 0.889 0.900 0.700 CA 1.242 11 residues pruned to eliminate duplicates Z: 15 14.443 1.651 0.579 0.877 1.000 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 12 14.178 1.780 0.757 0.611 1.000 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 7.597 1.533 0.322 0.530 0.833 0.500 C 1.261 13 residues pruned to eliminate duplicates Z: 30 32.741 2.010 0.809 0.665 0.966 0.724 CB 1.487 30 residues pruned to eliminate duplicates Z: 10 6.958 1.680 0.946 0.537 0.778 0.778 CA 0.880 9 residues pruned to eliminate duplicates Z: 23 22.508 1.992 1.126 0.481 0.864 0.545 CB 1.337 23 residues pruned to eliminate duplicates Z: 8 10.139 1.895 0.607 0.590 0.857 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 40 38.734 2.082 1.135 0.502 0.949 0.436 CB 1.469 40 residues pruned to eliminate duplicates Z: 6 9.923 1.861 0.852 0.573 1.000 0.800 CA 1.200 8 residues pruned to eliminate duplicates Z: 6 3.087 1.502 0.618 0.411 0.800 0.400 CB 0.779 Z: 7 4.294 1.418 0.712 0.750 0.667 0.500 CB 0.866 7 residues pruned to eliminate duplicates Z: 29 8.579 1.659 0.320 0.419 0.786 0.500 CB 1.025 29 residues pruned to eliminate duplicates Z: 11 4.756 1.580 0.449 0.323 0.800 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 12 18.717 1.842 0.909 0.926 0.818 0.273 CA 1.376 12 residues pruned to eliminate duplicates Z: 15 25.256 1.908 0.859 0.916 0.929 0.214 CA 1.447 15 residues pruned to eliminate duplicates Z: 10 17.015 1.892 0.732 0.860 1.000 0.778 CA 1.272 10 residues pruned to eliminate duplicates Z: 9 13.307 1.789 1.073 0.546 0.875 0.750 CB 1.386 9 residues pruned to eliminate duplicates Z: 14 6.361 1.573 0.295 0.410 0.769 0.385 CB 1.237 Z: 10 12.305 1.760 1.177 0.615 1.000 0.889 CB 0.960 10 residues pruned to eliminate duplicates Z: 6 9.848 1.758 0.462 0.851 1.000 1.000 CB 1.269 6 residues pruned to eliminate duplicates Z: 17 8.948 1.568 0.334 0.454 0.875 0.312 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 14.041 1.891 1.139 0.505 0.833 0.417 CA 1.196 13 residues pruned to eliminate duplicates Z: 16 14.207 1.665 0.553 0.910 1.000 0.800 CB 1.006 16 residues pruned to eliminate duplicates Z: 6 4.585 1.578 0.130 0.622 1.000 0.800 CB 1.025 Z: 18 14.188 1.850 0.751 0.485 0.941 0.706 CB 1.145 21 residues pruned to eliminate duplicates Z: 11 10.531 1.689 0.698 0.520 0.900 0.700 CA 1.265 11 residues pruned to eliminate duplicates Z: 7 6.217 1.650 0.517 0.693 0.833 0.667 N 1.020 Z: 11 13.665 1.820 0.470 0.874 0.900 0.700 CA 1.306 11 residues pruned to eliminate duplicates Z: 17 13.589 1.606 0.617 0.850 0.938 0.625 CB 1.033 17 residues pruned to eliminate duplicates Z: 18 19.520 1.777 0.860 0.914 0.941 0.412 CB 1.076 18 residues pruned to eliminate duplicates Z: 6 2.720 1.725 0.092 0.447 0.600 0.600 CB 1.136 Z: 14 10.967 1.751 0.759 0.470 0.923 0.692 CB 1.103 14 residues pruned to eliminate duplicates Z: 14 15.093 1.670 0.703 0.886 0.846 0.538 CA 1.256 14 residues pruned to eliminate duplicates Z: 13 20.009 1.834 0.914 0.897 1.000 0.667 CA 1.179 13 residues pruned to eliminate duplicates Z: 16 13.416 1.666 0.478 0.881 1.000 0.733 CB 1.019 16 residues pruned to eliminate duplicates Z: 19 12.557 1.524 0.475 0.828 1.000 0.833 CB 0.992 19 residues pruned to eliminate duplicates Z: 7 2.427 1.308 0.181 0.493 1.000 0.500 CA 0.646 8 residues pruned to eliminate duplicates Z: 15 12.394 1.740 0.421 0.676 0.929 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 11 12.744 1.729 0.260 0.899 1.000 0.900 CB 1.322 11 residues pruned to eliminate duplicates Z: 14 16.870 1.678 0.909 0.843 1.000 0.769 CA 1.088 14 residues pruned to eliminate duplicates Z: 7 6.514 1.560 0.618 0.642 0.833 0.667 O 1.107 Z: 7 11.087 1.664 0.634 0.817 1.000 0.667 CA 1.264 7 residues pruned to eliminate duplicates Z: 15 29.347 1.994 1.245 0.942 1.000 0.429 CB 1.215 15 residues pruned to eliminate duplicates Z: 10 2.768 1.683 0.214 0.136 0.778 0.333 CB 0.913 10 residues pruned to eliminate duplicates Z: 6 2.572 1.390 0.144 0.577 0.800 0.400 CB 0.840 Z: 10 9.432 1.696 0.468 0.795 1.000 0.667 CA 0.975 10 residues pruned to eliminate duplicates Z: 7 2.850 1.469 0.197 0.753 0.667 0.667 CA 0.792 7 residues pruned to eliminate duplicates Z: 34 33.304 1.872 0.813 0.712 1.000 0.576 CB 1.409 34 residues pruned to eliminate duplicates Z: 33 35.213 2.054 1.028 0.566 0.938 0.688 CA 1.495 33 residues pruned to eliminate duplicates Z: 24 12.574 1.770 0.612 0.476 0.957 0.609 CB 0.985 24 residues pruned to eliminate duplicates Z: 13 12.193 1.755 0.799 0.569 0.833 0.750 CA 1.252 13 residues pruned to eliminate duplicates Z: 17 16.826 1.954 0.760 0.589 0.938 0.688 CB 1.197 17 residues pruned to eliminate duplicates Z: 16 29.126 2.063 0.845 0.922 1.000 1.000 CA 1.389 22 residues pruned to eliminate duplicates Z: 18 22.262 1.887 1.113 0.915 0.882 0.353 CB 1.085 18 residues pruned to eliminate duplicates 6 1.789 1.156 0.333 0.665 1.000 0.600 CA 0.445 ? Z: 14 13.378 1.623 0.527 0.911 1.000 0.846 CB 1.061 14 residues pruned to eliminate duplicates Z: 17 22.626 1.861 1.049 0.926 0.938 0.438 CA 1.110 17 residues pruned to eliminate duplicates 285 residues left after pruning, divided into chains as follows: A: 67 B: 16 C: 32 D: 25 E: 94 F: 39 G: 12 CC for partial structure against native data = 39.35 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.425, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.782 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1752 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 360 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 35.681 2.412 0.782 0.925 1.000 0.714 CA 1.557 B: 14 38.844 2.435 0.854 0.928 1.000 0.923 CA 1.671 14 residues pruned to eliminate duplicates C: 16 42.912 2.315 1.071 0.929 1.000 0.867 CA 1.618 16 residues pruned to eliminate duplicates D: 15 41.960 2.353 1.032 0.890 1.000 0.643 CA 1.687 15 residues pruned to eliminate duplicates E: 15 40.005 2.396 0.859 0.901 1.000 0.786 CA 1.713 15 residues pruned to eliminate duplicates F: 21 30.552 2.170 1.163 0.641 0.850 0.650 CA 1.501 G: 6 15.403 2.250 0.712 0.661 1.000 0.800 CB 1.540 H: 6 14.594 2.116 0.829 0.697 1.000 0.600 CB 1.408 6 residues pruned to eliminate duplicates I: 17 17.063 1.885 0.818 0.584 0.875 0.688 CB 1.313 J: 12 24.384 2.052 0.978 0.892 0.909 0.455 CB 1.432 K: 15 41.656 2.399 0.917 0.922 1.000 0.786 CA 1.703 15 residues pruned to eliminate duplicates L: 15 37.026 2.262 1.024 0.894 1.000 0.857 CA 1.551 15 residues pruned to eliminate duplicates M: 14 31.936 2.225 0.857 0.928 1.000 0.692 CA 1.501 N: 10 17.216 2.131 0.505 0.873 0.889 0.778 CB 1.466 O: 7 12.157 1.766 0.757 0.858 1.000 0.667 CA 1.178 6 residues pruned to eliminate duplicates P: 10 19.732 2.100 0.836 0.865 0.778 0.667 CA 1.606 10 residues pruned to eliminate duplicates Q: 12 23.924 2.115 0.833 0.854 0.909 0.545 CA 1.511 12 residues pruned to eliminate duplicates R: 14 21.887 1.909 0.634 0.885 1.000 0.769 CA 1.406 13 residues pruned to eliminate duplicates S: 15 17.961 1.854 0.572 0.853 0.857 0.571 CA 1.421 15 residues pruned to eliminate duplicates T: 20 27.609 2.209 1.032 0.610 0.842 0.684 CA 1.509 20 residues pruned to eliminate duplicates U: 15 42.545 2.448 0.921 0.932 1.000 0.714 CA 1.688 15 residues pruned to eliminate duplicates V: 7 15.550 1.996 0.685 0.864 1.000 0.667 CA 1.384 6 residues pruned to eliminate duplicates W: 17 26.197 2.028 0.886 0.904 0.875 0.562 CA 1.393 16 residues pruned to eliminate duplicates X: 14 32.929 2.424 0.608 0.930 1.000 0.846 CA 1.639 14 residues pruned to eliminate duplicates Y: 52 45.054 2.249 0.951 0.545 0.882 0.647 CA 1.560 15 residues pruned to eliminate duplicates Z: 7 4.987 1.878 0.225 0.454 0.833 0.333 CB 1.113 Z: 50 48.418 2.262 1.023 0.539 0.918 0.571 CA 1.583 54 residues pruned to eliminate duplicates Z: 15 40.707 2.261 1.258 0.918 0.929 0.643 CA 1.618 15 residues pruned to eliminate duplicates Z: 26 20.933 2.020 0.704 0.535 1.000 0.600 CB 1.175 Z: 14 34.278 2.249 0.966 0.931 1.000 0.538 CA 1.503 14 residues pruned to eliminate duplicates Z: 33 20.903 2.007 0.609 0.552 0.844 0.594 CB 1.289 7 residues pruned to eliminate duplicates Z: 15 17.731 2.107 0.345 0.905 1.000 0.857 CA 1.190 15 residues pruned to eliminate duplicates Z: 14 29.593 2.190 0.944 0.939 1.000 0.462 CA 1.339 15 residues pruned to eliminate duplicates Z: 13 23.276 1.980 0.854 0.897 0.917 0.667 CA 1.429 12 residues pruned to eliminate duplicates Z: 16 28.319 2.121 0.819 0.914 0.867 0.600 CB 1.546 16 residues pruned to eliminate duplicates Z: 12 16.990 1.939 0.572 0.888 0.909 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 34 21.805 2.090 0.776 0.426 0.818 0.455 CB 1.349 38 residues pruned to eliminate duplicates Z: 14 14.479 1.947 0.347 0.946 1.000 1.000 CA 1.060 Z: 11 16.742 2.053 0.355 0.920 1.000 1.000 CA 1.340 12 residues pruned to eliminate duplicates Z: 57 45.454 2.009 0.860 0.659 0.964 0.554 CB 1.454 28 residues pruned to eliminate duplicates Z: 22 27.999 2.088 1.060 0.527 0.905 0.667 CA 1.529 21 residues pruned to eliminate duplicates Z: 16 37.317 2.262 0.997 0.910 1.000 0.733 CA 1.512 16 residues pruned to eliminate duplicates Z: 23 16.121 1.848 0.592 0.549 0.864 0.591 CB 1.290 17 residues pruned to eliminate duplicates Z: 16 29.522 2.109 0.745 0.935 1.000 1.000 CA 1.443 16 residues pruned to eliminate duplicates Z: 22 29.081 2.181 1.011 0.584 0.905 0.571 CA 1.475 22 residues pruned to eliminate duplicates Z: 15 13.070 2.016 0.610 0.463 0.786 0.571 CB 1.423 15 residues pruned to eliminate duplicates Z: 13 21.178 1.877 0.914 0.872 0.917 0.500 CB 1.354 14 residues pruned to eliminate duplicates Z: 23 21.893 2.079 0.780 0.502 0.909 0.636 CB 1.386 9 residues pruned to eliminate duplicates Z: 6 14.617 1.919 0.653 0.785 1.000 0.600 CA 1.604 Z: 17 25.318 1.993 0.718 0.945 0.938 0.562 CA 1.365 17 residues pruned to eliminate duplicates Z: 54 40.509 2.093 0.826 0.561 0.925 0.604 CB 1.484 33 residues pruned to eliminate duplicates Z: 24 19.823 2.085 0.585 0.622 0.913 0.696 CA 1.222 24 residues pruned to eliminate duplicates Z: 10 16.349 2.154 0.437 0.888 0.889 0.778 CA 1.427 10 residues pruned to eliminate duplicates Z: 71 52.387 2.225 0.865 0.533 0.943 0.571 CA 1.549 71 residues pruned to eliminate duplicates Z: 6 7.876 1.656 0.242 0.841 1.000 1.000 CA 1.277 7 residues pruned to eliminate duplicates Z: 10 13.049 2.216 0.633 0.439 0.889 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 35 31.824 2.097 0.677 0.635 0.941 0.559 CA 1.452 31 residues pruned to eliminate duplicates Z: 23 17.601 1.914 0.817 0.469 0.955 0.545 CB 1.167 23 residues pruned to eliminate duplicates Z: 53 41.715 2.036 0.724 0.701 0.962 0.615 CB 1.427 53 residues pruned to eliminate duplicates Z: 6 7.525 2.009 0.517 0.743 0.600 0.400 CA 1.481 6 residues pruned to eliminate duplicates Z: 11 18.791 2.023 0.357 0.918 1.000 0.900 CA 1.526 11 residues pruned to eliminate duplicates Z: 22 35.009 2.154 1.179 0.566 0.952 0.619 CA 1.603 22 residues pruned to eliminate duplicates Z: 20 34.082 2.221 1.183 0.635 0.947 0.737 CA 1.500 22 residues pruned to eliminate duplicates Z: 12 21.074 2.015 0.449 0.913 1.000 0.727 CA 1.540 12 residues pruned to eliminate duplicates Z: 24 45.096 2.336 0.994 0.684 1.000 0.696 CA 1.705 24 residues pruned to eliminate duplicates Z: 10 13.060 1.814 0.452 0.851 0.889 0.889 CA 1.377 10 residues pruned to eliminate duplicates Z: 8 5.975 1.716 0.596 0.532 0.857 0.714 CA 0.932 8 residues pruned to eliminate duplicates Z: 10 14.688 1.886 0.611 0.758 0.889 0.556 CA 1.441 11 residues pruned to eliminate duplicates Z: 6 10.281 1.813 0.639 0.876 0.800 0.400 N 1.405 6 residues pruned to eliminate duplicates Z: 9 19.179 2.230 0.407 0.905 1.000 0.875 CB 1.538 9 residues pruned to eliminate duplicates Z: 10 4.741 1.676 0.715 0.458 0.556 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 17 22.220 1.989 0.518 0.927 1.000 0.812 CA 1.289 17 residues pruned to eliminate duplicates Z: 17 22.821 1.981 0.588 0.928 0.938 0.625 CA 1.355 17 residues pruned to eliminate duplicates Z: 16 22.880 2.012 0.731 0.908 0.933 0.467 CA 1.291 16 residues pruned to eliminate duplicates Z: 7 2.174 1.741 0.525 0.352 0.833 0.333 CB 0.471 7 residues pruned to eliminate duplicates Z: 28 20.855 2.090 0.899 0.393 0.852 0.519 CB 1.329 28 residues pruned to eliminate duplicates Z: 17 13.593 1.875 0.789 0.409 0.875 0.500 CB 1.275 17 residues pruned to eliminate duplicates Z: 19 36.092 2.250 1.212 0.628 0.944 0.778 CA 1.604 21 residues pruned to eliminate duplicates Z: 10 14.937 1.849 0.649 0.859 1.000 0.889 CA 1.202 10 residues pruned to eliminate duplicates Z: 11 11.439 1.901 0.664 0.401 0.800 0.600 CB 1.587 11 residues pruned to eliminate duplicates Z: 52 46.608 2.204 0.992 0.513 0.922 0.510 CA 1.592 52 residues pruned to eliminate duplicates Z: 51 31.445 2.009 0.729 0.540 0.880 0.540 CB 1.399 51 residues pruned to eliminate duplicates Z: 12 16.779 1.926 0.449 0.892 0.909 0.818 CA 1.432 12 residues pruned to eliminate duplicates Z: 19 15.695 1.892 0.515 0.510 1.000 0.722 CB 1.279 19 residues pruned to eliminate duplicates Z: 16 14.585 1.807 0.343 0.871 0.933 0.800 CB 1.213 Z: 12 12.532 1.966 0.565 0.847 0.636 0.364 CA 1.432 12 residues pruned to eliminate duplicates Z: 17 18.560 1.985 0.398 0.917 0.938 0.750 CA 1.258 17 residues pruned to eliminate duplicates Z: 10 11.763 1.893 0.742 0.762 0.778 0.556 CA 1.211 10 residues pruned to eliminate duplicates Z: 7 21.189 2.499 0.527 0.895 1.000 1.000 CA 1.625 7 residues pruned to eliminate duplicates Z: 17 24.363 2.006 0.622 0.945 1.000 0.750 CA 1.296 17 residues pruned to eliminate duplicates Z: 21 12.425 1.793 0.584 0.398 0.900 0.600 CB 1.211 21 residues pruned to eliminate duplicates Z: 15 6.063 1.588 0.725 0.344 0.714 0.214 N 0.981 Z: 9 10.085 1.626 0.805 0.666 0.875 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 39 37.388 2.234 0.828 0.584 0.895 0.553 CA 1.531 39 residues pruned to eliminate duplicates Z: 13 5.963 1.636 0.256 0.424 1.000 0.667 CB 0.907 Z: 16 26.089 2.020 0.715 0.941 0.933 0.533 CA 1.445 16 residues pruned to eliminate duplicates Z: 47 33.882 2.114 0.680 0.626 0.848 0.696 CA 1.473 47 residues pruned to eliminate duplicates Z: 16 20.066 1.939 0.376 0.871 1.000 0.800 CA 1.416 16 residues pruned to eliminate duplicates Z: 29 14.467 1.911 0.610 0.367 0.821 0.571 CB 1.248 16 residues pruned to eliminate duplicates Z: 16 17.175 1.839 0.383 0.889 1.000 0.733 CB 1.255 16 residues pruned to eliminate duplicates Z: 23 28.424 2.077 0.920 0.530 0.955 0.545 CA 1.545 23 residues pruned to eliminate duplicates Z: 41 36.059 2.161 0.990 0.553 0.975 0.700 CB 1.291 53 residues pruned to eliminate duplicates Z: 12 21.355 1.996 0.703 0.909 0.909 0.455 CA 1.478 12 residues pruned to eliminate duplicates Z: 7 7.543 1.743 0.321 0.753 0.833 0.500 C 1.281 7 residues pruned to eliminate duplicates Z: 36 29.628 2.063 0.691 0.580 0.914 0.629 CB 1.454 36 residues pruned to eliminate duplicates Z: 8 7.391 1.812 0.384 0.496 0.857 0.714 CA 1.304 8 residues pruned to eliminate duplicates Z: 13 18.296 1.853 0.471 0.829 1.000 0.750 CA 1.458 13 residues pruned to eliminate duplicates Z: 16 16.226 1.836 0.762 0.512 0.933 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 10 12.860 1.732 0.758 0.866 1.000 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 10 13.880 1.817 0.761 0.903 0.889 0.667 CA 1.160 10 residues pruned to eliminate duplicates Z: 20 14.151 1.879 0.590 0.346 0.947 0.526 CB 1.355 20 residues pruned to eliminate duplicates Z: 14 4.963 1.618 0.439 0.314 0.615 0.538 CA 1.180 14 residues pruned to eliminate duplicates Z: 8 8.820 1.657 0.938 0.781 0.714 0.429 CA 1.134 8 residues pruned to eliminate duplicates Z: 20 13.333 1.748 0.594 0.598 0.947 0.737 CB 1.055 20 residues pruned to eliminate duplicates Z: 14 24.957 2.228 0.488 0.948 1.000 0.846 CA 1.442 14 residues pruned to eliminate duplicates Z: 23 16.338 1.891 0.724 0.545 0.909 0.682 CB 1.125 23 residues pruned to eliminate duplicates Z: 55 43.264 2.203 0.907 0.538 0.889 0.630 CA 1.519 55 residues pruned to eliminate duplicates Z: 70 37.930 2.010 0.751 0.539 0.913 0.623 CB 1.368 70 residues pruned to eliminate duplicates Z: 13 12.033 1.798 0.467 0.848 0.750 0.250 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 14.510 1.895 0.296 0.846 0.917 0.667 CA 1.382 13 residues pruned to eliminate duplicates Z: 11 21.223 2.047 0.817 0.897 0.900 0.200 CB 1.434 11 residues pruned to eliminate duplicates Z: 18 17.494 2.184 1.043 0.404 0.824 0.588 CA 1.277 18 residues pruned to eliminate duplicates Z: 11 12.210 1.948 0.560 0.474 0.900 0.600 CB 1.451 11 residues pruned to eliminate duplicates Z: 18 16.574 1.922 0.456 0.641 0.882 0.588 CB 1.427 18 residues pruned to eliminate duplicates Z: 51 37.511 2.027 0.577 0.695 1.000 0.800 CA 1.389 51 residues pruned to eliminate duplicates Z: 34 19.402 1.948 0.635 0.486 0.879 0.515 CB 1.224 34 residues pruned to eliminate duplicates Z: 18 20.651 1.912 0.558 0.894 0.882 0.588 CA 1.367 18 residues pruned to eliminate duplicates Z: 17 21.298 1.969 0.531 0.917 0.938 0.562 CA 1.330 17 residues pruned to eliminate duplicates Z: 25 19.764 1.983 0.719 0.502 0.875 0.583 CB 1.349 25 residues pruned to eliminate duplicates Z: 15 19.340 1.835 0.624 0.932 1.000 0.857 CB 1.211 15 residues pruned to eliminate duplicates Z: 12 6.053 1.725 0.333 0.472 0.727 0.545 CB 1.123 Z: 17 16.219 1.718 0.520 0.867 0.938 0.750 CA 1.211 17 residues pruned to eliminate duplicates Z: 28 20.509 1.994 0.570 0.514 0.852 0.630 CB 1.460 28 residues pruned to eliminate duplicates Z: 11 12.464 2.161 0.291 0.560 1.000 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 52 46.100 2.078 0.784 0.706 0.961 0.627 CB 1.503 56 residues pruned to eliminate duplicates Z: 17 26.325 1.974 0.780 0.927 0.938 0.500 CA 1.400 17 residues pruned to eliminate duplicates Z: 8 14.750 2.028 0.882 0.878 1.000 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 23 14.260 1.825 0.506 0.497 0.909 0.727 CB 1.220 24 residues pruned to eliminate duplicates Z: 6 2.880 1.664 -0.191 0.665 0.800 0.600 CB 1.027 Z: 17 21.525 2.004 0.504 0.932 1.000 0.875 CA 1.246 17 residues pruned to eliminate duplicates Z: 52 43.508 2.064 0.671 0.728 0.961 0.569 CA 1.498 52 residues pruned to eliminate duplicates Z: 6 3.341 1.655 0.753 0.572 0.800 0.600 CB 0.601 Z: 9 11.781 1.807 0.865 0.834 1.000 0.625 CB 0.927 9 residues pruned to eliminate duplicates Z: 11 13.532 1.673 0.692 0.880 0.900 0.500 CA 1.217 11 residues pruned to eliminate duplicates Z: 7 7.580 1.970 -0.049 0.852 1.000 0.833 CB 1.222 10 residues pruned to eliminate duplicates Z: 12 17.149 2.084 1.102 0.370 0.909 0.727 CA 1.492 12 residues pruned to eliminate duplicates Z: 18 13.232 1.849 0.433 0.543 0.941 0.529 CB 1.235 18 residues pruned to eliminate duplicates Z: 16 9.747 1.654 0.719 0.447 0.867 0.667 CA 1.078 13 residues pruned to eliminate duplicates Z: 6 2.612 1.494 0.224 0.231 0.800 0.800 C 1.093 Z: 17 28.583 2.010 1.072 0.907 0.938 0.375 CB 1.301 17 residues pruned to eliminate duplicates Z: 12 16.826 2.076 0.390 0.829 1.000 0.909 CA 1.323 12 residues pruned to eliminate duplicates Z: 11 8.526 1.746 0.349 0.442 1.000 0.600 CB 1.216 11 residues pruned to eliminate duplicates Z: 35 34.481 2.186 0.834 0.587 0.941 0.588 CA 1.441 35 residues pruned to eliminate duplicates Z: 7 7.020 1.966 0.398 0.844 0.833 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 10 16.247 1.923 0.824 0.791 1.000 0.667 CA 1.196 10 residues pruned to eliminate duplicates Z: 17 21.208 1.905 0.654 0.933 1.000 0.938 CA 1.174 17 residues pruned to eliminate duplicates Z: 8 11.870 2.036 0.539 0.580 0.857 0.714 CB 1.547 8 residues pruned to eliminate duplicates Z: 16 20.217 1.826 0.752 0.906 1.000 0.733 CB 1.160 16 residues pruned to eliminate duplicates Z: 10 6.999 1.881 -0.022 0.802 0.778 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 13 18.802 1.832 0.608 0.907 0.833 0.333 CB 1.571 13 residues pruned to eliminate duplicates 7 1.620 1.561 -0.299 0.391 0.833 0.500 CB 0.815 ? Z: 14 17.496 2.118 0.769 0.639 1.000 0.769 CA 1.136 14 residues pruned to eliminate duplicates Z: 63 43.281 2.013 0.720 0.646 0.935 0.597 CA 1.482 59 residues pruned to eliminate duplicates Z: 9 7.678 1.927 0.803 0.353 0.750 0.500 CB 1.222 Z: 46 35.028 1.935 0.675 0.677 1.000 0.422 CA 1.368 49 residues pruned to eliminate duplicates Z: 10 13.992 2.132 0.214 0.905 1.000 1.000 CA 1.282 10 residues pruned to eliminate duplicates Z: 9 5.823 1.767 -0.093 0.662 1.000 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 10 14.219 1.905 0.671 0.668 1.000 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 16 16.369 1.830 0.382 0.913 1.000 0.933 CB 1.183 16 residues pruned to eliminate duplicates Z: 6 4.889 1.742 0.281 0.456 0.800 0.400 CB 1.281 Z: 6 4.123 1.584 0.288 0.473 0.800 0.400 CA 1.161 Z: 16 18.105 1.816 0.564 0.932 1.000 0.800 CB 1.150 16 residues pruned to eliminate duplicates Z: 17 24.207 1.921 0.755 0.897 0.938 0.375 CA 1.370 17 residues pruned to eliminate duplicates Z: 45 35.125 2.165 0.806 0.511 0.955 0.591 CB 1.403 45 residues pruned to eliminate duplicates Z: 12 7.929 1.732 0.678 0.473 0.727 0.545 CA 1.162 12 residues pruned to eliminate duplicates Z: 23 27.320 2.116 0.916 0.477 0.955 0.682 CA 1.540 23 residues pruned to eliminate duplicates Z: 16 20.439 1.854 0.618 0.905 1.000 0.733 CB 1.252 16 residues pruned to eliminate duplicates Z: 119 59.554 2.119 0.785 0.534 0.941 0.610 CA 1.491 191 residues pruned to eliminate duplicates Z: 15 13.364 1.792 0.642 0.528 0.857 0.571 CA 1.379 15 residues pruned to eliminate duplicates Z: 13 10.894 1.713 0.794 0.760 0.833 0.583 CA 0.974 13 residues pruned to eliminate duplicates Z: 13 15.450 1.853 0.378 0.873 0.917 0.667 CB 1.388 13 residues pruned to eliminate duplicates Z: 21 34.636 2.175 1.248 0.603 0.950 0.750 CA 1.513 6 residues pruned to eliminate duplicates Z: 16 19.475 1.858 0.664 0.894 0.933 0.600 CB 1.250 16 residues pruned to eliminate duplicates Z: 13 22.224 2.035 1.061 0.526 1.000 0.583 CA 1.492 13 residues pruned to eliminate duplicates Z: 48 40.213 2.042 0.716 0.672 0.957 0.702 CB 1.491 48 residues pruned to eliminate duplicates Z: 10 10.110 1.765 0.257 0.621 1.000 0.778 CB 1.355 6 residues pruned to eliminate duplicates Z: 19 16.753 2.017 0.770 0.497 0.944 0.667 CB 1.175 19 residues pruned to eliminate duplicates Z: 16 10.336 1.836 0.608 0.337 0.867 0.533 CA 1.246 16 residues pruned to eliminate duplicates Z: 7 3.886 1.656 0.505 0.542 1.000 0.667 CB 0.611 Z: 6 6.319 1.710 0.441 0.752 1.000 0.800 CB 0.916 Z: 48 32.567 2.049 0.689 0.612 0.851 0.660 CB 1.451 48 residues pruned to eliminate duplicates Z: 10 9.667 1.797 0.552 0.819 0.778 0.778 CB 1.127 10 residues pruned to eliminate duplicates Z: 11 27.783 2.070 1.082 0.910 0.900 0.500 CB 1.606 11 residues pruned to eliminate duplicates Z: 18 18.654 1.952 0.819 0.564 0.882 0.824 CB 1.357 Z: 13 17.744 2.107 0.718 0.540 0.833 0.750 CA 1.633 13 residues pruned to eliminate duplicates Z: 13 18.441 1.916 0.518 0.902 1.000 0.417 CA 1.306 13 residues pruned to eliminate duplicates Z: 17 22.216 1.978 0.653 0.936 0.875 0.750 CA 1.352 17 residues pruned to eliminate duplicates Z: 8 13.485 1.998 0.804 0.908 1.000 0.714 CB 1.004 8 residues pruned to eliminate duplicates Z: 10 10.053 2.100 0.686 0.455 0.889 0.556 CA 1.115 10 residues pruned to eliminate duplicates Z: 13 14.545 1.819 0.361 0.880 0.833 0.500 CB 1.474 13 residues pruned to eliminate duplicates Z: 9 4.119 1.690 0.029 0.300 0.875 0.375 CB 1.196 9 residues pruned to eliminate duplicates Z: 15 34.443 2.134 1.020 0.927 1.000 0.500 CB 1.497 15 residues pruned to eliminate duplicates Z: 6 2.650 1.584 -0.233 0.711 1.000 1.000 CB 0.806 Z: 12 12.558 1.959 0.569 0.600 0.818 0.455 CB 1.369 12 residues pruned to eliminate duplicates Z: 25 16.673 1.825 0.642 0.514 0.958 0.500 CB 1.169 25 residues pruned to eliminate duplicates Z: 11 24.250 2.029 1.057 0.897 1.000 0.300 CB 1.316 10 residues pruned to eliminate duplicates 6 1.823 1.359 0.145 0.295 1.000 0.600 CA 0.658 ? Z: 25 10.978 1.864 0.141 0.506 0.792 0.375 CB 1.322 25 residues pruned to eliminate duplicates Z: 16 20.490 1.848 0.629 0.923 1.000 1.000 CB 1.236 16 residues pruned to eliminate duplicates Z: 16 13.485 1.900 0.745 0.458 0.800 0.667 CB 1.370 Z: 16 20.351 1.894 0.836 0.568 1.000 0.733 CB 1.416 16 residues pruned to eliminate duplicates Z: 72 53.996 2.188 0.954 0.546 0.930 0.606 CB 1.541 70 residues pruned to eliminate duplicates Z: 53 44.840 2.055 0.714 0.744 0.962 0.673 CB 1.475 53 residues pruned to eliminate duplicates Z: 6 3.217 1.222 0.332 0.848 0.800 0.600 CB 0.820 Z: 61 35.591 2.034 0.563 0.584 0.917 0.767 CA 1.455 61 residues pruned to eliminate duplicates Z: 19 18.842 1.957 0.766 0.585 0.889 0.611 CB 1.333 19 residues pruned to eliminate duplicates 7 1.138 1.451 0.010 0.250 0.500 0.333 CB 0.845 ? Z: 8 3.799 1.803 -0.056 0.679 0.857 0.714 CB 0.835 8 residues pruned to eliminate duplicates Z: 15 14.777 2.058 0.814 0.463 0.929 0.643 CB 1.183 15 residues pruned to eliminate duplicates Z: 12 9.832 1.847 0.511 0.406 0.818 0.545 CA 1.434 12 residues pruned to eliminate duplicates Z: 8 3.348 1.802 -0.183 0.402 0.857 0.571 CA 1.113 8 residues pruned to eliminate duplicates Z: 8 3.439 1.498 0.329 0.423 0.714 0.571 N 0.990 Z: 23 27.881 2.149 0.697 0.654 0.955 0.818 CA 1.480 23 residues pruned to eliminate duplicates Z: 14 22.758 2.000 0.750 0.927 0.923 0.385 CA 1.369 14 residues pruned to eliminate duplicates Z: 6 5.795 1.595 0.739 0.748 0.800 0.600 CA 0.936 6 residues pruned to eliminate duplicates Z: 11 8.342 1.824 0.032 0.568 0.900 0.600 CB 1.459 8 residues pruned to eliminate duplicates Z: 62 35.091 2.017 0.575 0.585 0.918 0.721 CA 1.420 62 residues pruned to eliminate duplicates Z: 13 4.933 1.795 0.460 0.409 0.583 0.250 CB 1.025 13 residues pruned to eliminate duplicates Z: 16 17.853 1.832 0.424 0.905 1.000 0.867 CB 1.258 16 residues pruned to eliminate duplicates Z: 39 36.165 2.102 0.858 0.555 0.947 0.579 CA 1.502 39 residues pruned to eliminate duplicates Z: 12 7.603 1.942 0.280 0.447 0.909 0.455 CA 1.071 12 residues pruned to eliminate duplicates Z: 15 20.436 2.133 0.448 0.929 1.000 0.857 CA 1.238 15 residues pruned to eliminate duplicates Z: 9 4.476 1.556 0.028 0.509 1.000 0.375 CB 0.981 Z: 36 33.337 2.149 0.901 0.509 0.857 0.486 CA 1.595 36 residues pruned to eliminate duplicates Z: 6 3.976 1.702 0.094 0.477 0.800 0.800 O 1.221 6 residues pruned to eliminate duplicates Z: 6 4.605 1.769 -0.351 0.819 1.000 0.800 O 1.360 9 residues pruned to eliminate duplicates Z: 17 22.012 2.069 1.033 0.554 1.000 0.688 CB 1.241 17 residues pruned to eliminate duplicates Z: 13 3.004 1.325 0.437 0.280 0.667 0.500 N 0.877 Z: 18 16.542 1.987 0.649 0.508 0.824 0.765 CB 1.475 18 residues pruned to eliminate duplicates Z: 42 40.210 2.251 0.928 0.595 0.902 0.634 CA 1.465 42 residues pruned to eliminate duplicates Z: 23 24.737 1.993 0.772 0.565 0.955 0.455 CA 1.469 23 residues pruned to eliminate duplicates 6 1.613 1.186 0.613 0.453 0.600 0.400 N 0.660 ? Z: 27 21.569 1.908 0.752 0.477 0.885 0.538 CA 1.464 27 residues pruned to eliminate duplicates Z: 6 10.600 1.738 0.707 0.813 1.000 1.000 CB 1.217 6 residues pruned to eliminate duplicates Z: 37 26.990 1.987 0.606 0.578 0.944 0.611 CA 1.384 37 residues pruned to eliminate duplicates Z: 6 3.401 1.374 0.656 0.552 0.600 0.600 O 1.060 Z: 30 22.988 2.033 0.640 0.507 0.862 0.483 CB 1.475 30 residues pruned to eliminate duplicates Z: 15 8.925 1.751 0.440 0.544 0.857 0.500 CB 1.057 15 residues pruned to eliminate duplicates Z: 51 32.232 1.887 0.701 0.603 0.960 0.420 CA 1.341 51 residues pruned to eliminate duplicates Z: 15 20.612 1.824 0.837 0.907 1.000 0.786 CB 1.169 15 residues pruned to eliminate duplicates Z: 9 3.012 1.799 0.178 0.329 0.625 0.250 CA 0.969 9 residues pruned to eliminate duplicates Z: 18 20.246 1.878 0.632 0.894 1.000 0.765 CA 1.149 18 residues pruned to eliminate duplicates Z: 31 22.339 1.990 0.640 0.440 0.933 0.600 CB 1.424 34 residues pruned to eliminate duplicates Z: 7 4.832 1.581 0.397 0.706 1.000 0.667 CA 0.740 7 residues pruned to eliminate duplicates Z: 49 44.748 2.239 1.064 0.531 0.917 0.583 CA 1.479 49 residues pruned to eliminate duplicates Z: 34 21.044 1.970 0.773 0.378 0.879 0.545 CB 1.359 34 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.565 1.689 0.296 0.423 1.000 0.400 CB 0.789 6 residues pruned to eliminate duplicates Z: 25 24.441 2.122 0.766 0.503 0.958 0.625 CB 1.385 25 residues pruned to eliminate duplicates Z: 68 41.031 2.059 0.746 0.554 0.940 0.612 CB 1.407 68 residues pruned to eliminate duplicates Z: 36 28.034 2.030 0.784 0.470 0.971 0.600 CB 1.389 36 residues pruned to eliminate duplicates Z: 37 32.686 2.071 0.699 0.584 0.944 0.639 CB 1.512 37 residues pruned to eliminate duplicates Z: 61 41.008 2.086 0.774 0.551 0.917 0.600 CB 1.485 61 residues pruned to eliminate duplicates Z: 46 27.022 2.007 0.706 0.480 0.933 0.667 CB 1.287 46 residues pruned to eliminate duplicates Z: 27 28.109 2.125 0.842 0.501 0.962 0.692 CB 1.464 27 residues pruned to eliminate duplicates Z: 31 31.385 2.107 0.693 0.589 0.933 0.567 CA 1.580 31 residues pruned to eliminate duplicates Z: 54 27.473 1.967 0.735 0.470 0.887 0.679 CB 1.285 54 residues pruned to eliminate duplicates Z: 19 21.231 2.130 0.843 0.504 0.889 0.667 CB 1.428 19 residues pruned to eliminate duplicates Z: 29 29.446 2.083 0.952 0.520 0.964 0.714 CB 1.392 29 residues pruned to eliminate duplicates Z: 71 39.291 2.022 0.718 0.534 0.914 0.643 CB 1.430 71 residues pruned to eliminate duplicates Z: 79 36.622 2.038 0.646 0.508 0.910 0.628 CB 1.348 79 residues pruned to eliminate duplicates Z: 103 47.683 2.073 0.925 0.457 0.863 0.539 CB 1.433 103 residues pruned to eliminate duplicates Z: 37 25.979 2.046 0.557 0.587 0.889 0.611 CB 1.407 37 residues pruned to eliminate duplicates Z: 39 26.021 1.974 0.679 0.552 0.868 0.605 CA 1.394 39 residues pruned to eliminate duplicates Z: 25 17.039 1.964 0.622 0.535 0.792 0.458 CB 1.332 25 residues pruned to eliminate duplicates Z: 23 21.163 1.984 0.643 0.581 0.864 0.500 CA 1.483 23 residues pruned to eliminate duplicates Z: 21 21.992 2.043 0.657 0.607 0.900 0.650 CA 1.458 21 residues pruned to eliminate duplicates Z: 37 28.064 2.032 0.675 0.638 0.889 0.639 CB 1.359 37 residues pruned to eliminate duplicates Z: 23 28.381 2.017 0.748 0.581 0.955 0.545 CB 1.663 23 residues pruned to eliminate duplicates Z: 34 30.193 2.093 0.567 0.615 0.939 0.667 CA 1.529 34 residues pruned to eliminate duplicates Z: 23 25.091 1.996 0.796 0.569 0.909 0.409 CB 1.534 23 residues pruned to eliminate duplicates Z: 56 40.129 2.085 0.768 0.572 0.964 0.673 CB 1.421 56 residues pruned to eliminate duplicates Z: 34 29.755 2.124 0.581 0.610 0.909 0.606 CA 1.528 34 residues pruned to eliminate duplicates Z: 37 26.861 2.031 0.625 0.566 0.917 0.611 CA 1.389 37 residues pruned to eliminate duplicates Z: 36 28.182 2.062 0.669 0.574 0.914 0.571 CA 1.409 36 residues pruned to eliminate duplicates Z: 36 27.744 2.039 0.614 0.571 0.943 0.600 CB 1.410 36 residues pruned to eliminate duplicates Z: 36 26.427 2.039 0.717 0.536 0.886 0.600 CA 1.390 36 residues pruned to eliminate duplicates Z: 37 25.331 1.997 0.584 0.577 0.917 0.611 CA 1.352 37 residues pruned to eliminate duplicates Z: 77 39.883 2.047 0.648 0.563 0.882 0.671 CB 1.448 98 residues pruned to eliminate duplicates Z: 7 8.688 1.753 0.581 0.783 0.833 0.333 CB 1.197 7 residues pruned to eliminate duplicates Z: 37 27.578 2.013 0.651 0.545 0.944 0.583 CA 1.402 37 residues pruned to eliminate duplicates Z: 35 29.755 2.093 0.614 0.596 0.971 0.647 CA 1.420 35 residues pruned to eliminate duplicates Z: 24 23.709 2.048 0.705 0.551 0.913 0.522 CB 1.475 24 residues pruned to eliminate duplicates Z: 36 24.249 2.025 0.574 0.574 0.914 0.629 CA 1.309 36 residues pruned to eliminate duplicates Z: 36 27.587 1.998 0.572 0.630 0.971 0.714 CA 1.353 36 residues pruned to eliminate duplicates Z: 59 35.499 2.067 0.739 0.541 0.862 0.655 CA 1.445 96 residues pruned to eliminate duplicates Z: 41 28.866 2.005 0.788 0.521 0.850 0.600 CB 1.468 41 residues pruned to eliminate duplicates Z: 38 29.892 1.987 0.688 0.610 0.946 0.622 CB 1.396 38 residues pruned to eliminate duplicates Z: 14 18.540 1.970 0.578 0.729 1.000 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 34 34.224 2.110 0.770 0.633 0.939 0.667 CA 1.499 34 residues pruned to eliminate duplicates Z: 13 19.636 2.064 0.811 0.687 1.000 0.750 CA 1.278 13 residues pruned to eliminate duplicates Z: 37 29.262 2.066 0.763 0.572 0.861 0.583 CB 1.450 37 residues pruned to eliminate duplicates Z: 36 32.252 2.081 0.647 0.639 0.943 0.571 CB 1.481 36 residues pruned to eliminate duplicates Z: 14 16.237 2.072 0.582 0.624 0.923 0.692 CB 1.324 14 residues pruned to eliminate duplicates Z: 14 19.744 1.979 0.907 0.754 1.000 0.846 CB 1.157 14 residues pruned to eliminate duplicates Z: 36 31.976 2.040 0.757 0.624 0.971 0.571 CB 1.380 36 residues pruned to eliminate duplicates Z: 20 16.469 1.729 0.686 0.696 0.947 0.737 CB 1.144 20 residues pruned to eliminate duplicates Z: 14 13.244 1.621 0.510 0.713 0.923 0.462 CA 1.340 14 residues pruned to eliminate duplicates Z: 12 15.044 1.777 0.543 0.733 1.000 0.545 CA 1.342 11 residues pruned to eliminate duplicates Z: 16 20.420 1.853 0.609 0.902 1.000 0.733 CB 1.262 16 residues pruned to eliminate duplicates Z: 12 13.015 1.804 0.459 0.712 0.909 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 13 14.833 1.826 0.533 0.676 1.000 0.333 CB 1.301 13 residues pruned to eliminate duplicates Z: 20 18.633 1.759 0.752 0.704 0.947 0.632 CB 1.216 20 residues pruned to eliminate duplicates Z: 18 20.917 1.838 0.828 0.778 0.941 0.647 CB 1.255 18 residues pruned to eliminate duplicates Z: 18 18.377 1.817 0.600 0.792 0.941 0.706 CB 1.260 18 residues pruned to eliminate duplicates Z: 19 16.437 1.722 0.721 0.753 0.889 0.667 CB 1.174 19 residues pruned to eliminate duplicates Z: 19 18.240 1.768 0.735 0.763 0.944 0.778 CB 1.175 19 residues pruned to eliminate duplicates Z: 21 14.755 1.705 0.574 0.674 0.900 0.650 CB 1.163 21 residues pruned to eliminate duplicates Z: 19 17.377 1.743 0.750 0.741 0.944 0.667 CB 1.145 19 residues pruned to eliminate duplicates Z: 18 16.812 1.822 0.515 0.777 0.941 0.529 CB 1.229 18 residues pruned to eliminate duplicates Z: 61 38.955 2.042 0.610 0.635 0.933 0.833 CA 1.444 61 residues pruned to eliminate duplicates Z: 62 33.002 2.021 0.520 0.557 0.918 0.770 CA 1.417 62 residues pruned to eliminate duplicates Z: 53 34.548 1.995 0.561 0.646 0.962 0.788 CA 1.396 53 residues pruned to eliminate duplicates Z: 26 21.363 1.957 0.633 0.573 1.000 0.800 CA 1.247 26 residues pruned to eliminate duplicates Z: 62 32.499 2.009 0.563 0.571 0.902 0.738 CA 1.372 62 residues pruned to eliminate duplicates Z: 62 37.803 2.024 0.581 0.602 0.951 0.803 CA 1.444 62 residues pruned to eliminate duplicates Z: 58 28.785 2.028 0.463 0.515 0.930 0.702 CA 1.361 58 residues pruned to eliminate duplicates Z: 60 40.140 2.033 0.636 0.643 0.966 0.797 CA 1.423 61 residues pruned to eliminate duplicates Z: 20 21.474 1.886 0.588 0.845 1.000 0.895 CA 1.223 20 residues pruned to eliminate duplicates Z: 60 38.541 2.055 0.565 0.639 0.966 0.797 CA 1.419 60 residues pruned to eliminate duplicates Z: 61 36.082 2.016 0.613 0.592 0.933 0.750 CA 1.406 61 residues pruned to eliminate duplicates Z: 63 39.561 2.001 0.649 0.619 0.952 0.758 CA 1.430 63 residues pruned to eliminate duplicates Z: 60 41.425 2.061 0.649 0.616 0.966 0.610 CA 1.473 60 residues pruned to eliminate duplicates Z: 62 40.578 2.017 0.639 0.627 0.951 0.705 CA 1.466 62 residues pruned to eliminate duplicates Z: 62 38.671 1.990 0.688 0.618 0.951 0.656 CA 1.386 62 residues pruned to eliminate duplicates Z: 52 41.962 2.082 0.651 0.696 0.941 0.627 CB 1.518 52 residues pruned to eliminate duplicates Z: 54 38.642 2.041 0.595 0.681 0.962 0.623 CA 1.435 54 residues pruned to eliminate duplicates Z: 36 27.195 1.894 0.672 0.625 0.971 0.457 CA 1.328 36 residues pruned to eliminate duplicates Z: 61 41.049 2.047 0.692 0.606 0.933 0.733 CA 1.482 61 residues pruned to eliminate duplicates Z: 62 39.230 2.003 0.620 0.644 0.934 0.639 CB 1.448 62 residues pruned to eliminate duplicates Z: 63 36.580 2.006 0.665 0.575 0.903 0.613 CA 1.432 63 residues pruned to eliminate duplicates Z: 60 39.246 2.050 0.631 0.620 0.966 0.644 CA 1.412 60 residues pruned to eliminate duplicates Z: 60 40.564 2.039 0.614 0.650 0.966 0.695 CA 1.445 60 residues pruned to eliminate duplicates Z: 51 39.542 2.012 0.639 0.700 1.000 0.600 CA 1.413 51 residues pruned to eliminate duplicates Z: 53 40.814 2.056 0.643 0.695 0.962 0.769 CB 1.458 53 residues pruned to eliminate duplicates Z: 62 38.100 2.001 0.634 0.599 0.934 0.607 CB 1.453 62 residues pruned to eliminate duplicates Z: 60 41.558 2.025 0.706 0.656 0.983 0.593 CA 1.378 60 residues pruned to eliminate duplicates Z: 60 42.774 2.038 0.667 0.651 0.966 0.797 CA 1.474 60 residues pruned to eliminate duplicates Z: 61 42.154 2.030 0.686 0.641 0.950 0.583 CA 1.466 60 residues pruned to eliminate duplicates Z: 18 19.026 1.970 0.645 0.802 0.941 0.824 CA 1.162 18 residues pruned to eliminate duplicates Z: 53 38.621 2.039 0.596 0.664 0.981 0.654 CA 1.441 53 residues pruned to eliminate duplicates Z: 62 40.513 2.027 0.685 0.606 0.934 0.672 CB 1.469 62 residues pruned to eliminate duplicates Z: 62 42.358 2.026 0.687 0.648 0.951 0.787 CA 1.453 62 residues pruned to eliminate duplicates Z: 61 44.532 2.041 0.758 0.657 0.967 0.683 CA 1.433 61 residues pruned to eliminate duplicates Z: 61 40.049 2.022 0.608 0.667 0.967 0.650 CA 1.410 61 residues pruned to eliminate duplicates Z: 60 43.306 2.035 0.712 0.660 0.966 0.661 CA 1.444 60 residues pruned to eliminate duplicates Z: 53 45.331 2.073 0.730 0.712 0.981 0.635 CB 1.474 53 residues pruned to eliminate duplicates Z: 61 46.045 2.017 0.801 0.642 0.967 0.600 CB 1.482 61 residues pruned to eliminate duplicates Z: 61 46.503 2.035 0.814 0.659 0.950 0.667 CB 1.477 61 residues pruned to eliminate duplicates Z: 16 25.703 2.040 1.005 0.897 1.000 0.800 CA 1.161 16 residues pruned to eliminate duplicates Z: 53 45.528 2.056 0.811 0.705 0.962 0.462 CB 1.464 53 residues pruned to eliminate duplicates Z: 60 46.553 2.031 0.797 0.689 0.949 0.559 CB 1.472 60 residues pruned to eliminate duplicates Z: 62 46.741 2.020 0.814 0.660 0.951 0.525 CB 1.481 62 residues pruned to eliminate duplicates Z: 62 46.843 2.011 0.836 0.645 0.967 0.607 CB 1.468 61 residues pruned to eliminate duplicates Z: 21 31.800 2.115 0.937 0.774 0.950 0.750 CB 1.434 23 residues pruned to eliminate duplicates Z: 10 14.050 1.922 0.770 0.621 0.889 0.556 CB 1.382 10 residues pruned to eliminate duplicates Z: 60 36.303 1.948 0.715 0.604 0.915 0.559 CB 1.400 60 residues pruned to eliminate duplicates Z: 60 47.298 2.018 0.902 0.670 0.966 0.508 CB 1.419 60 residues pruned to eliminate duplicates Z: 59 43.496 2.012 0.739 0.671 0.966 0.448 CB 1.444 59 residues pruned to eliminate duplicates Z: 63 44.457 2.171 0.900 0.541 0.855 0.532 CB 1.539 63 residues pruned to eliminate duplicates Z: 26 35.563 2.283 0.905 0.601 0.880 0.680 CA 1.687 26 residues pruned to eliminate duplicates Z: 25 41.976 2.313 1.033 0.612 0.958 0.667 CA 1.709 25 residues pruned to eliminate duplicates Z: 69 52.824 2.250 0.938 0.539 0.897 0.544 CA 1.576 69 residues pruned to eliminate duplicates Z: 39 37.827 2.244 0.893 0.587 0.921 0.632 CA 1.442 39 residues pruned to eliminate duplicates Z: 25 43.352 2.310 1.015 0.685 0.958 0.750 CA 1.674 25 residues pruned to eliminate duplicates Z: 24 43.990 2.322 1.020 0.676 1.000 0.609 CA 1.663 24 residues pruned to eliminate duplicates Z: 53 40.467 2.193 0.950 0.541 0.865 0.635 CA 1.456 53 residues pruned to eliminate duplicates Z: 39 41.801 2.276 0.982 0.596 0.947 0.579 CA 1.447 39 residues pruned to eliminate duplicates Z: 39 42.347 2.250 0.991 0.601 0.947 0.763 CA 1.470 40 residues pruned to eliminate duplicates Z: 16 30.474 2.299 0.616 0.928 1.000 0.733 CA 1.482 16 residues pruned to eliminate duplicates Z: 42 37.058 2.179 0.851 0.547 0.902 0.659 CA 1.519 42 residues pruned to eliminate duplicates Z: 40 38.461 2.231 0.975 0.593 0.846 0.667 CA 1.512 40 residues pruned to eliminate duplicates Z: 24 43.058 2.350 1.116 0.612 0.957 0.783 CA 1.698 25 residues pruned to eliminate duplicates Z: 16 40.080 2.359 0.868 0.936 1.000 0.800 CA 1.636 16 residues pruned to eliminate duplicates Z: 69 50.086 2.082 0.868 0.599 0.985 0.632 CA 1.443 37 residues pruned to eliminate duplicates Z: 15 37.735 2.443 0.824 0.933 0.929 0.857 CA 1.700 15 residues pruned to eliminate duplicates Z: 40 43.518 2.232 0.929 0.597 0.974 0.667 CA 1.514 40 residues pruned to eliminate duplicates Z: 25 44.538 2.322 1.087 0.645 0.958 0.750 CA 1.710 25 residues pruned to eliminate duplicates Z: 24 45.664 2.306 1.087 0.681 1.000 0.652 CA 1.675 24 residues pruned to eliminate duplicates Z: 41 40.427 2.221 0.993 0.572 0.900 0.575 CA 1.497 41 residues pruned to eliminate duplicates Z: 28 34.430 2.161 1.082 0.566 0.852 0.519 CA 1.622 28 residues pruned to eliminate duplicates Z: 52 47.032 2.251 0.976 0.574 0.882 0.647 CA 1.562 52 residues pruned to eliminate duplicates Z: 53 48.705 2.213 1.038 0.543 0.923 0.577 CA 1.556 53 residues pruned to eliminate duplicates Z: 67 48.848 2.195 0.945 0.544 0.924 0.545 CB 1.460 67 residues pruned to eliminate duplicates Z: 48 50.027 2.283 0.930 0.596 0.979 0.723 CA 1.544 48 residues pruned to eliminate duplicates Z: 70 51.008 2.214 0.949 0.491 0.928 0.594 CA 1.548 70 residues pruned to eliminate duplicates Z: 54 41.500 2.177 0.951 0.465 0.906 0.491 CA 1.536 54 residues pruned to eliminate duplicates Z: 50 29.467 2.108 0.790 0.470 0.878 0.551 CB 1.311 50 residues pruned to eliminate duplicates Z: 30 23.364 2.126 1.015 0.436 0.828 0.448 CB 1.308 30 residues pruned to eliminate duplicates Z: 53 45.257 2.238 0.836 0.567 0.923 0.519 CA 1.552 53 residues pruned to eliminate duplicates Z: 48 31.918 2.127 0.911 0.470 0.851 0.532 CB 1.388 48 residues pruned to eliminate duplicates Z: 66 43.724 2.181 0.967 0.484 0.877 0.523 CB 1.464 66 residues pruned to eliminate duplicates Z: 50 32.248 2.135 0.906 0.459 0.878 0.490 CB 1.345 50 residues pruned to eliminate duplicates Z: 91 58.291 2.203 0.978 0.527 0.911 0.544 CA 1.508 91 residues pruned to eliminate duplicates Z: 55 43.842 2.217 1.000 0.488 0.870 0.556 CA 1.565 55 residues pruned to eliminate duplicates Z: 21 13.906 1.853 0.814 0.391 0.850 0.550 CA 1.221 21 residues pruned to eliminate duplicates Z: 54 46.242 2.219 0.981 0.514 0.925 0.566 CA 1.540 54 residues pruned to eliminate duplicates Z: 72 46.594 2.211 0.925 0.495 0.859 0.521 CB 1.520 72 residues pruned to eliminate duplicates Z: 49 49.036 2.227 1.033 0.555 0.938 0.604 CA 1.581 49 residues pruned to eliminate duplicates Z: 70 56.640 2.227 1.020 0.555 0.957 0.522 CB 1.503 70 residues pruned to eliminate duplicates Z: 31 20.287 2.071 0.737 0.466 0.833 0.533 CB 1.279 31 residues pruned to eliminate duplicates Z: 92 57.160 2.220 0.990 0.512 0.890 0.582 CB 1.506 92 residues pruned to eliminate duplicates Z: 53 41.206 2.204 1.115 0.491 0.827 0.500 CA 1.496 53 residues pruned to eliminate duplicates Z: 63 45.144 2.159 0.866 0.565 0.935 0.597 CA 1.429 63 residues pruned to eliminate duplicates Z: 38 21.408 2.092 0.891 0.389 0.730 0.405 CB 1.371 38 residues pruned to eliminate duplicates Z: 53 32.073 2.086 0.997 0.453 0.904 0.462 CB 1.239 53 residues pruned to eliminate duplicates Z: 52 42.734 2.221 1.039 0.513 0.843 0.529 CA 1.548 52 residues pruned to eliminate duplicates Z: 62 41.678 2.191 0.959 0.509 0.852 0.508 CA 1.445 62 residues pruned to eliminate duplicates Z: 70 55.070 2.228 1.014 0.534 0.928 0.551 CB 1.540 70 residues pruned to eliminate duplicates Z: 71 51.238 2.217 0.925 0.553 0.900 0.543 CA 1.514 71 residues pruned to eliminate duplicates Z: 46 36.202 2.122 0.974 0.544 0.867 0.489 CB 1.424 46 residues pruned to eliminate duplicates Z: 90 49.536 2.194 0.974 0.439 0.865 0.494 CB 1.493 90 residues pruned to eliminate duplicates Z: 70 54.318 2.235 1.034 0.535 0.913 0.551 CA 1.522 70 residues pruned to eliminate duplicates Z: 24 21.393 2.109 0.770 0.550 0.870 0.478 CB 1.309 24 residues pruned to eliminate duplicates Z: 24 24.517 2.134 0.865 0.546 0.913 0.565 CB 1.345 24 residues pruned to eliminate duplicates Z: 26 20.603 2.032 0.829 0.519 0.920 0.560 CB 1.182 26 residues pruned to eliminate duplicates Z: 23 26.205 2.137 0.886 0.581 1.000 0.500 CB 1.282 23 residues pruned to eliminate duplicates Z: 27 20.096 1.988 0.727 0.525 1.000 0.577 CB 1.119 27 residues pruned to eliminate duplicates Z: 24 20.504 2.090 0.867 0.546 0.870 0.565 CB 1.205 24 residues pruned to eliminate duplicates Z: 37 26.567 2.088 0.706 0.486 0.944 0.583 CB 1.334 37 residues pruned to eliminate duplicates Z: 72 54.740 2.212 0.984 0.566 0.930 0.676 CA 1.494 72 residues pruned to eliminate duplicates Z: 25 18.176 2.030 0.845 0.553 0.875 0.708 CB 1.075 25 residues pruned to eliminate duplicates Z: 28 16.901 2.050 0.755 0.449 0.815 0.593 CB 1.169 28 residues pruned to eliminate duplicates Z: 23 21.026 2.081 0.977 0.567 0.955 0.682 CB 1.069 23 residues pruned to eliminate duplicates Z: 40 28.643 2.105 0.699 0.529 0.949 0.590 CB 1.314 40 residues pruned to eliminate duplicates Z: 23 18.485 2.076 0.821 0.538 0.909 0.727 CB 1.106 23 residues pruned to eliminate duplicates Z: 42 26.925 2.046 0.815 0.467 0.927 0.585 CB 1.263 42 residues pruned to eliminate duplicates Z: 39 36.362 2.185 0.913 0.553 0.947 0.632 CB 1.415 39 residues pruned to eliminate duplicates Z: 21 20.716 2.057 0.730 0.535 1.000 0.750 CB 1.257 21 residues pruned to eliminate duplicates Z: 26 19.177 2.045 0.896 0.507 0.880 0.640 CB 1.117 26 residues pruned to eliminate duplicates Z: 20 35.823 2.237 1.125 0.621 1.000 0.632 CA 1.542 20 residues pruned to eliminate duplicates Z: 21 31.170 2.199 1.118 0.569 0.950 0.600 CA 1.473 21 residues pruned to eliminate duplicates Z: 41 35.521 2.045 0.926 0.518 0.950 0.550 CB 1.475 21 residues pruned to eliminate duplicates Z: 6 7.248 1.813 1.030 0.265 0.800 0.800 CA 1.439 6 residues pruned to eliminate duplicates Z: 90 62.236 2.247 1.013 0.529 0.921 0.640 CB 1.539 90 residues pruned to eliminate duplicates Z: 21 35.438 2.210 1.173 0.597 0.950 0.700 CA 1.582 22 residues pruned to eliminate duplicates Z: 7 6.410 1.634 1.300 0.508 0.833 0.333 CA 0.829 7 residues pruned to eliminate duplicates Z: 21 33.085 2.217 1.039 0.585 0.950 0.550 CA 1.588 21 residues pruned to eliminate duplicates Z: 22 31.354 2.190 1.043 0.552 0.905 0.619 CA 1.607 22 residues pruned to eliminate duplicates Z: 44 38.481 2.075 0.952 0.556 0.884 0.581 CA 1.552 44 residues pruned to eliminate duplicates Z: 20 33.558 2.267 1.160 0.570 0.947 0.684 CA 1.552 20 residues pruned to eliminate duplicates Z: 22 32.587 2.201 1.130 0.516 0.952 0.667 CA 1.568 21 residues pruned to eliminate duplicates Z: 6 6.577 1.751 1.249 0.373 1.000 0.400 CA 0.855 6 residues pruned to eliminate duplicates Z: 21 33.519 2.213 1.252 0.556 0.900 0.700 CA 1.583 21 residues pruned to eliminate duplicates Z: 71 37.440 2.074 0.786 0.504 0.914 0.614 CB 1.316 71 residues pruned to eliminate duplicates Z: 21 29.659 2.199 1.168 0.523 0.900 0.600 CA 1.510 21 residues pruned to eliminate duplicates Z: 21 32.067 2.201 1.244 0.556 0.900 0.600 CA 1.528 21 residues pruned to eliminate duplicates Z: 20 33.783 2.235 1.161 0.592 0.947 0.579 CA 1.551 20 residues pruned to eliminate duplicates Z: 42 35.884 2.036 0.930 0.525 0.927 0.683 CB 1.501 42 residues pruned to eliminate duplicates Z: 23 35.688 2.085 1.189 0.584 1.000 0.682 CA 1.539 23 residues pruned to eliminate duplicates Z: 23 33.253 2.098 1.082 0.547 1.000 0.591 CA 1.550 23 residues pruned to eliminate duplicates Z: 16 7.145 1.734 0.526 0.345 0.800 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 12 4.681 1.638 0.522 0.319 0.818 0.455 CB 0.845 12 residues pruned to eliminate duplicates Z: 14 6.295 1.692 0.428 0.336 0.769 0.615 CB 1.123 10 residues pruned to eliminate duplicates Z: 6 5.154 1.600 0.850 0.293 0.800 0.200 CA 1.228 6 residues pruned to eliminate duplicates Z: 8 7.721 1.782 0.624 0.414 1.000 0.714 CB 1.103 12 residues pruned to eliminate duplicates Z: 6 2.186 1.497 0.891 0.401 1.000 0.400 CA 0.383 6 residues pruned to eliminate duplicates Z: 31 14.946 1.981 0.465 0.440 0.833 0.567 CB 1.200 31 residues pruned to eliminate duplicates Z: 25 18.555 1.995 0.669 0.517 0.875 0.542 CB 1.278 25 residues pruned to eliminate duplicates Z: 25 15.518 1.983 0.530 0.522 0.792 0.542 CB 1.290 25 residues pruned to eliminate duplicates Z: 24 18.291 2.035 0.539 0.513 0.913 0.565 CB 1.316 24 residues pruned to eliminate duplicates Z: 19 14.282 1.876 0.671 0.448 0.833 0.500 CB 1.359 19 residues pruned to eliminate duplicates Z: 24 24.995 2.048 0.802 0.575 0.957 0.652 CB 1.374 24 residues pruned to eliminate duplicates Z: 15 13.083 1.747 0.789 0.484 0.857 0.500 CB 1.327 15 residues pruned to eliminate duplicates Z: 25 20.786 2.012 0.669 0.568 0.958 0.708 CB 1.235 25 residues pruned to eliminate duplicates Z: 28 22.824 2.072 0.666 0.524 0.926 0.630 CB 1.342 27 residues pruned to eliminate duplicates Z: 9 16.544 1.996 0.736 0.830 1.000 0.625 CA 1.269 10 residues pruned to eliminate duplicates Z: 10 13.062 1.901 0.524 0.848 1.000 0.778 CA 1.115 10 residues pruned to eliminate duplicates Z: 24 25.680 2.045 0.886 0.557 0.957 0.652 CA 1.373 24 residues pruned to eliminate duplicates Z: 40 18.250 1.851 0.538 0.448 0.897 0.462 CB 1.206 35 residues pruned to eliminate duplicates Z: 6 2.122 1.455 0.439 0.311 0.600 0.400 CA 0.931 Z: 7 7.706 1.800 0.542 0.388 1.000 0.667 CB 1.277 Z: 6 6.182 1.458 0.730 0.403 1.000 0.400 O 1.213 6 residues pruned to eliminate duplicates Z: 8 5.660 1.699 0.522 0.352 1.000 0.429 CB 0.971 8 residues pruned to eliminate duplicates Z: 20 15.040 1.913 0.465 0.495 0.947 0.737 CB 1.307 13 residues pruned to eliminate duplicates Z: 21 13.238 1.849 0.502 0.504 0.850 0.650 CB 1.249 16 residues pruned to eliminate duplicates 276 residues left after pruning, divided into chains as follows: A: 17 B: 21 C: 133 D: 26 E: 17 F: 19 G: 35 H: 8 CC for partial structure against native data = 40.11 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.427, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.774 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1766 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 372 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 40.133 2.323 0.965 0.927 0.929 0.643 CA 1.774 B: 15 32.786 2.123 0.922 0.942 1.000 0.929 CA 1.489 C: 15 28.379 2.234 0.877 0.851 0.857 0.786 CA 1.562 15 residues pruned to eliminate duplicates D: 7 11.856 1.823 0.722 0.698 1.000 0.667 CA 1.288 E: 17 34.024 2.269 0.872 0.876 0.938 0.750 CA 1.552 16 residues pruned to eliminate duplicates F: 7 7.639 1.818 0.492 0.698 0.667 0.333 CB 1.440 G: 15 38.345 2.382 0.902 0.908 1.000 0.857 CA 1.607 15 residues pruned to eliminate duplicates H: 15 36.911 2.368 0.909 0.912 1.000 0.786 CA 1.545 16 residues pruned to eliminate duplicates I: 12 18.023 2.003 0.683 0.880 0.909 0.455 CA 1.285 J: 15 33.377 2.385 0.800 0.910 0.929 0.714 CA 1.587 15 residues pruned to eliminate duplicates K: 21 23.914 2.153 0.764 0.534 0.950 0.650 CA 1.433 L: 6 8.988 1.956 0.907 0.708 0.800 0.800 CB 1.115 M: 11 19.566 2.140 0.653 0.860 0.900 0.500 CA 1.429 11 residues pruned to eliminate duplicates N: 15 41.023 2.394 1.122 0.918 0.929 0.857 CA 1.638 15 residues pruned to eliminate duplicates O: 12 17.370 1.958 0.618 0.881 0.909 0.727 CB 1.316 P: 38 31.964 2.128 0.972 0.511 0.865 0.486 CA 1.432 21 residues pruned to eliminate duplicates Q: 7 19.165 2.263 0.600 0.869 1.000 0.833 CA 1.578 7 residues pruned to eliminate duplicates R: 20 34.161 2.266 1.091 0.628 0.947 0.684 CA 1.547 22 residues pruned to eliminate duplicates S: 20 24.368 1.920 0.831 0.887 0.947 0.737 CB 1.210 15 residues pruned to eliminate duplicates T: 11 20.378 2.067 0.808 0.877 1.000 0.700 CA 1.252 11 residues pruned to eliminate duplicates U: 15 37.084 2.269 1.255 0.875 0.857 0.643 CA 1.644 15 residues pruned to eliminate duplicates V: 6 13.209 1.750 0.865 0.848 1.000 0.800 CB 1.342 5 residues pruned to eliminate duplicates W: 17 16.120 1.811 0.786 0.624 0.938 0.812 CB 1.183 X: 16 15.819 1.970 0.199 0.931 1.000 0.933 CA 1.208 Y: 15 22.867 2.076 0.573 0.923 1.000 0.929 CA 1.316 15 residues pruned to eliminate duplicates Z: 38 37.038 2.258 0.791 0.613 0.919 0.676 CA 1.472 22 residues pruned to eliminate duplicates Z: 11 17.946 2.041 0.625 0.904 0.900 0.800 CA 1.354 12 residues pruned to eliminate duplicates Z: 33 24.094 2.022 0.644 0.554 0.875 0.500 CB 1.389 6 residues pruned to eliminate duplicates Z: 19 34.237 2.279 1.042 0.640 1.000 0.722 CA 1.521 19 residues pruned to eliminate duplicates Z: 15 25.045 2.092 0.687 0.846 0.929 0.857 CA 1.517 15 residues pruned to eliminate duplicates Z: 15 36.538 2.128 1.256 0.928 1.000 0.786 CA 1.425 20 residues pruned to eliminate duplicates Z: 39 40.153 2.234 0.853 0.614 0.921 0.658 CA 1.533 38 residues pruned to eliminate duplicates Z: 23 20.176 1.912 0.813 0.507 0.955 0.591 CB 1.291 7 residues pruned to eliminate duplicates Z: 11 13.201 2.055 0.448 0.773 0.800 0.700 CA 1.378 11 residues pruned to eliminate duplicates Z: 14 46.346 2.384 1.241 0.944 1.000 0.769 CA 1.666 14 residues pruned to eliminate duplicates Z: 13 10.936 2.030 0.731 0.416 0.750 0.417 CB 1.307 Z: 12 14.090 2.048 0.352 0.866 0.909 0.727 CA 1.235 12 residues pruned to eliminate duplicates Z: 11 18.214 2.005 0.642 0.784 0.900 0.600 CA 1.514 11 residues pruned to eliminate duplicates Z: 9 9.039 1.735 0.490 0.620 0.875 0.625 C 1.261 7 residues pruned to eliminate duplicates Z: 22 19.618 2.084 0.958 0.569 0.857 0.762 CB 1.145 13 residues pruned to eliminate duplicates Z: 13 20.351 1.933 0.466 0.881 1.000 0.500 CA 1.500 Z: 14 48.656 2.397 1.437 0.944 0.923 0.615 CA 1.733 14 residues pruned to eliminate duplicates Z: 7 8.251 1.897 0.831 0.664 0.833 0.667 CB 0.999 Z: 10 12.659 2.109 0.383 0.889 0.778 0.778 CA 1.340 10 residues pruned to eliminate duplicates Z: 18 24.515 1.888 0.692 0.933 1.000 0.588 CA 1.300 16 residues pruned to eliminate duplicates Z: 15 33.005 2.069 0.989 0.931 1.000 0.571 CA 1.499 15 residues pruned to eliminate duplicates Z: 11 22.509 1.956 0.821 0.867 1.000 0.700 CB 1.462 11 residues pruned to eliminate duplicates Z: 59 41.335 2.119 0.905 0.479 0.897 0.517 CA 1.533 60 residues pruned to eliminate duplicates Z: 15 14.406 1.956 0.310 0.663 1.000 0.857 CB 1.292 12 residues pruned to eliminate duplicates Z: 15 18.019 1.840 0.419 0.923 1.000 0.929 CB 1.296 Z: 23 28.236 2.124 0.872 0.547 1.000 0.591 CA 1.446 23 residues pruned to eliminate duplicates Z: 13 16.229 1.884 0.366 0.921 1.000 0.917 CA 1.281 13 residues pruned to eliminate duplicates Z: 22 37.154 2.189 1.125 0.620 1.000 0.810 CA 1.556 21 residues pruned to eliminate duplicates Z: 23 17.671 1.989 0.731 0.551 0.909 0.591 CB 1.145 23 residues pruned to eliminate duplicates Z: 11 6.962 1.578 1.198 0.264 0.800 0.600 CB 1.038 Z: 35 28.469 2.047 0.668 0.524 0.941 0.676 CB 1.484 40 residues pruned to eliminate duplicates Z: 33 25.599 2.029 0.705 0.440 0.906 0.625 CA 1.536 33 residues pruned to eliminate duplicates Z: 14 25.814 2.146 0.716 0.940 1.000 0.769 CA 1.350 14 residues pruned to eliminate duplicates Z: 16 29.665 2.059 1.016 0.942 0.933 0.867 CB 1.371 16 residues pruned to eliminate duplicates Z: 14 17.433 1.839 0.450 0.898 1.000 0.923 CA 1.297 14 residues pruned to eliminate duplicates Z: 17 20.275 1.893 0.517 0.883 1.000 0.688 CA 1.276 17 residues pruned to eliminate duplicates Z: 25 31.295 2.062 0.925 0.589 0.958 0.708 CB 1.542 25 residues pruned to eliminate duplicates Z: 8 12.056 1.961 0.995 0.874 1.000 0.857 CB 0.848 8 residues pruned to eliminate duplicates Z: 18 26.478 1.903 0.780 0.929 1.000 0.412 CA 1.326 18 residues pruned to eliminate duplicates Z: 39 29.356 2.065 0.658 0.538 0.895 0.605 CA 1.497 27 residues pruned to eliminate duplicates Z: 47 32.077 2.117 0.818 0.474 0.870 0.674 CA 1.451 47 residues pruned to eliminate duplicates Z: 11 20.475 1.940 0.816 0.903 1.000 0.500 CB 1.310 12 residues pruned to eliminate duplicates Z: 9 15.308 1.982 0.550 0.866 1.000 0.875 CA 1.289 9 residues pruned to eliminate duplicates Z: 10 12.888 2.054 0.956 0.438 1.000 0.778 CA 1.140 10 residues pruned to eliminate duplicates Z: 20 29.570 2.214 1.169 0.618 0.895 0.737 CA 1.413 20 residues pruned to eliminate duplicates Z: 21 17.074 1.959 0.571 0.455 0.950 0.550 CB 1.368 21 residues pruned to eliminate duplicates Z: 16 25.988 2.105 0.705 0.909 0.933 0.800 CA 1.421 16 residues pruned to eliminate duplicates Z: 13 8.978 1.860 0.535 0.430 0.750 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 12 11.528 1.917 0.406 0.890 0.909 0.727 CB 1.020 12 residues pruned to eliminate duplicates Z: 70 49.952 2.194 0.911 0.559 0.957 0.609 CA 1.416 70 residues pruned to eliminate duplicates Z: 21 29.049 2.144 1.036 0.563 0.950 0.600 CA 1.473 21 residues pruned to eliminate duplicates Z: 59 40.941 2.099 0.848 0.529 0.914 0.603 CA 1.473 64 residues pruned to eliminate duplicates Z: 30 23.545 1.913 0.804 0.545 0.966 0.655 CB 1.256 30 residues pruned to eliminate duplicates Z: 37 30.196 2.040 0.781 0.535 0.972 0.667 CB 1.376 37 residues pruned to eliminate duplicates Z: 18 25.413 1.907 0.781 0.941 1.000 0.412 CA 1.260 18 residues pruned to eliminate duplicates Z: 33 21.080 1.859 0.834 0.513 0.969 0.625 CB 1.114 33 residues pruned to eliminate duplicates Z: 6 18.310 1.992 0.965 0.801 1.000 0.800 CA 1.608 6 residues pruned to eliminate duplicates Z: 62 41.688 2.021 0.670 0.640 0.934 0.672 CA 1.485 57 residues pruned to eliminate duplicates Z: 18 26.052 1.932 0.803 0.921 1.000 0.647 CA 1.276 18 residues pruned to eliminate duplicates Z: 14 15.056 1.813 0.453 0.811 0.923 0.615 CA 1.310 14 residues pruned to eliminate duplicates Z: 6 11.065 1.727 0.438 0.841 1.000 0.800 C 1.485 6 residues pruned to eliminate duplicates Z: 15 31.680 2.101 1.010 0.923 1.000 0.786 CA 1.409 15 residues pruned to eliminate duplicates Z: 11 16.187 1.971 0.644 0.864 0.900 0.400 CB 1.287 10 residues pruned to eliminate duplicates Z: 8 12.104 1.953 0.523 0.872 1.000 1.000 CB 1.121 8 residues pruned to eliminate duplicates Z: 17 20.280 1.968 0.432 0.924 1.000 0.938 CA 1.264 17 residues pruned to eliminate duplicates Z: 36 38.774 2.180 1.108 0.544 0.914 0.543 CA 1.494 36 residues pruned to eliminate duplicates Z: 8 9.570 1.692 0.366 0.763 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 62 39.106 1.988 0.664 0.655 0.918 0.623 CA 1.428 63 residues pruned to eliminate duplicates Z: 27 21.357 1.953 1.031 0.426 0.769 0.462 CA 1.482 27 residues pruned to eliminate duplicates Z: 53 38.531 2.117 0.676 0.572 0.923 0.577 CB 1.522 53 residues pruned to eliminate duplicates Z: 20 20.451 2.158 0.848 0.440 0.895 0.526 CA 1.398 20 residues pruned to eliminate duplicates Z: 18 19.785 1.866 0.937 0.502 0.941 0.765 CB 1.409 18 residues pruned to eliminate duplicates Z: 11 12.403 1.772 0.497 0.861 0.900 0.700 CA 1.207 11 residues pruned to eliminate duplicates Z: 35 25.936 1.980 0.624 0.563 0.882 0.676 CA 1.475 35 residues pruned to eliminate duplicates Z: 6 10.204 1.949 0.522 0.699 1.000 0.800 CA 1.282 5 residues pruned to eliminate duplicates Z: 13 13.742 2.091 0.172 0.691 1.000 0.917 CA 1.360 13 residues pruned to eliminate duplicates Z: 62 41.583 1.997 0.701 0.658 0.934 0.590 CA 1.449 62 residues pruned to eliminate duplicates Z: 16 15.261 1.828 0.273 0.908 1.000 0.867 CB 1.202 16 residues pruned to eliminate duplicates Z: 11 13.296 2.117 0.522 0.390 1.000 0.900 CA 1.466 11 residues pruned to eliminate duplicates Z: 10 12.275 1.943 0.378 0.853 1.000 0.667 CA 1.130 10 residues pruned to eliminate duplicates Z: 10 14.467 1.870 0.617 0.925 1.000 1.000 CA 1.120 10 residues pruned to eliminate duplicates Z: 8 7.203 1.852 0.568 0.467 0.857 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 20 15.902 2.000 0.719 0.505 0.842 0.474 CA 1.254 20 residues pruned to eliminate duplicates Z: 61 39.836 2.092 0.637 0.565 0.933 0.617 CA 1.511 61 residues pruned to eliminate duplicates Z: 18 24.312 1.910 0.740 0.904 1.000 0.588 CA 1.263 18 residues pruned to eliminate duplicates Z: 7 10.513 1.727 0.655 0.868 0.833 0.500 CA 1.317 7 residues pruned to eliminate duplicates Z: 11 20.951 2.062 0.471 0.925 1.000 0.700 CA 1.533 11 residues pruned to eliminate duplicates Z: 23 22.058 2.085 0.690 0.468 0.909 0.682 CB 1.516 23 residues pruned to eliminate duplicates Z: 10 11.710 1.778 0.451 0.836 1.000 0.889 CA 1.133 10 residues pruned to eliminate duplicates Z: 21 29.622 2.113 1.006 0.591 0.900 0.750 CA 1.591 21 residues pruned to eliminate duplicates Z: 13 17.965 1.922 0.454 0.912 0.917 0.750 CA 1.435 13 residues pruned to eliminate duplicates Z: 12 9.489 1.731 0.652 0.610 0.818 0.636 CB 1.102 12 residues pruned to eliminate duplicates Z: 12 15.138 1.974 0.224 0.867 0.909 0.455 CA 1.519 12 residues pruned to eliminate duplicates Z: 22 11.341 1.772 0.342 0.538 0.952 0.619 CB 1.052 22 residues pruned to eliminate duplicates Z: 16 24.133 2.101 0.589 0.902 0.933 0.800 CA 1.426 16 residues pruned to eliminate duplicates Z: 18 14.365 1.951 0.607 0.419 0.882 0.471 CB 1.370 18 residues pruned to eliminate duplicates Z: 63 44.123 2.013 0.678 0.644 0.968 0.548 CA 1.499 62 residues pruned to eliminate duplicates Z: 17 17.798 1.782 0.597 0.874 1.000 0.812 CB 1.138 15 residues pruned to eliminate duplicates Z: 9 15.074 1.918 0.825 0.603 0.875 0.750 N 1.578 9 residues pruned to eliminate duplicates Z: 21 15.220 1.980 0.533 0.493 0.850 0.700 CA 1.328 21 residues pruned to eliminate duplicates Z: 7 7.338 1.729 0.511 0.853 0.833 0.833 CA 1.017 7 residues pruned to eliminate duplicates Z: 10 4.773 1.767 -0.182 0.535 0.889 0.556 CB 1.196 Z: 6 4.233 1.737 0.297 0.769 0.600 0.400 CA 1.104 6 residues pruned to eliminate duplicates Z: 17 15.969 1.772 0.414 0.829 1.000 0.625 CB 1.199 18 residues pruned to eliminate duplicates Z: 6 3.152 1.685 -0.023 0.616 1.000 0.800 CB 0.767 6 residues pruned to eliminate duplicates Z: 11 18.236 2.016 0.866 0.765 0.900 0.500 CA 1.346 11 residues pruned to eliminate duplicates Z: 11 11.815 1.746 0.477 0.853 1.000 0.700 CA 1.070 11 residues pruned to eliminate duplicates Z: 62 43.224 2.010 0.691 0.675 0.967 0.672 CA 1.433 62 residues pruned to eliminate duplicates Z: 8 13.485 1.967 0.775 0.841 1.000 1.000 CB 1.088 8 residues pruned to eliminate duplicates Z: 54 32.767 2.155 0.880 0.479 0.736 0.377 CA 1.542 54 residues pruned to eliminate duplicates Z: 13 7.612 1.606 0.378 0.569 0.750 0.667 CB 1.238 Z: 11 7.211 1.697 0.573 0.397 0.900 0.300 CA 1.058 11 residues pruned to eliminate duplicates Z: 10 14.968 2.098 0.996 0.401 0.889 0.556 CA 1.489 10 residues pruned to eliminate duplicates Z: 20 32.182 2.281 1.053 0.533 1.000 0.579 CA 1.527 20 residues pruned to eliminate duplicates Z: 8 3.148 1.654 0.041 0.271 0.857 0.429 CA 1.045 Z: 8 13.160 1.932 0.631 0.902 1.000 1.000 CB 1.126 8 residues pruned to eliminate duplicates Z: 13 16.969 1.949 0.665 0.824 0.917 0.583 CA 1.243 13 residues pruned to eliminate duplicates Z: 34 23.883 2.008 0.582 0.544 0.848 0.515 CB 1.479 34 residues pruned to eliminate duplicates Z: 11 6.072 1.781 0.404 0.378 0.900 0.600 CB 0.971 8 residues pruned to eliminate duplicates Z: 17 20.938 1.949 0.396 0.918 1.000 0.875 CA 1.357 17 residues pruned to eliminate duplicates Z: 12 15.567 1.944 0.662 0.825 0.909 0.545 CA 1.206 12 residues pruned to eliminate duplicates Z: 15 27.632 2.361 0.517 0.926 1.000 0.929 CA 1.446 15 residues pruned to eliminate duplicates Z: 64 36.149 1.982 0.545 0.623 0.952 0.794 CA 1.391 64 residues pruned to eliminate duplicates Z: 23 24.872 2.146 0.683 0.547 0.955 0.500 CB 1.469 23 residues pruned to eliminate duplicates Z: 9 10.924 1.933 0.281 0.843 0.875 0.625 CA 1.328 9 residues pruned to eliminate duplicates Z: 8 6.393 1.823 -0.078 0.690 1.000 0.857 CB 1.207 10 residues pruned to eliminate duplicates Z: 9 18.945 2.070 0.679 0.869 0.875 0.250 CB 1.609 10 residues pruned to eliminate duplicates Z: 16 17.831 1.987 0.607 0.874 1.000 0.933 CA 1.050 16 residues pruned to eliminate duplicates Z: 11 14.509 1.738 0.655 0.819 1.000 0.800 CA 1.209 11 residues pruned to eliminate duplicates Z: 8 8.815 2.042 0.034 0.781 0.857 0.857 CB 1.438 8 residues pruned to eliminate duplicates Z: 7 9.818 1.838 0.321 0.716 0.833 0.500 N 1.629 7 residues pruned to eliminate duplicates Z: 17 15.005 2.190 0.919 0.450 0.875 0.688 CA 1.074 17 residues pruned to eliminate duplicates Z: 44 40.238 2.235 0.995 0.549 0.907 0.628 CA 1.446 44 residues pruned to eliminate duplicates Z: 16 15.782 1.845 0.297 0.913 1.000 0.800 CB 1.205 16 residues pruned to eliminate duplicates Z: 6 4.361 1.964 -0.354 0.809 1.000 1.000 CB 1.174 Z: 11 17.657 2.047 0.403 0.919 1.000 1.000 CA 1.370 11 residues pruned to eliminate duplicates Z: 6 4.232 1.809 0.018 0.613 0.800 0.600 C 1.154 Z: 17 18.430 1.879 0.955 0.604 0.875 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 10 8.662 1.928 0.701 0.479 0.778 0.667 CB 1.157 Z: 69 51.161 2.208 0.969 0.507 0.926 0.529 CA 1.531 70 residues pruned to eliminate duplicates Z: 40 38.610 2.189 0.926 0.555 0.923 0.615 CA 1.506 37 residues pruned to eliminate duplicates Z: 13 14.615 2.081 0.720 0.612 1.000 0.833 CA 1.060 13 residues pruned to eliminate duplicates Z: 24 11.591 1.800 0.686 0.447 0.783 0.609 CB 1.074 22 residues pruned to eliminate duplicates Z: 16 6.222 1.595 0.391 0.396 0.800 0.333 CB 1.011 Z: 15 32.888 2.303 0.705 0.896 0.929 0.500 CA 1.728 15 residues pruned to eliminate duplicates Z: 12 22.682 1.976 0.591 0.933 1.000 0.545 CA 1.518 12 residues pruned to eliminate duplicates Z: 7 7.072 1.848 0.118 0.747 1.000 0.833 CA 1.121 7 residues pruned to eliminate duplicates Z: 14 19.104 2.124 0.396 0.939 1.000 0.846 CA 1.242 14 residues pruned to eliminate duplicates Z: 17 9.132 1.671 0.635 0.309 0.938 0.562 CA 1.101 17 residues pruned to eliminate duplicates Z: 17 16.501 1.866 0.757 0.461 0.938 0.688 CB 1.397 17 residues pruned to eliminate duplicates Z: 70 49.714 2.146 0.999 0.541 0.957 0.667 CA 1.401 70 residues pruned to eliminate duplicates Z: 17 18.585 1.952 0.371 0.954 1.000 0.938 CA 1.194 17 residues pruned to eliminate duplicates Z: 11 16.066 1.975 0.670 0.851 0.900 0.700 CA 1.267 11 residues pruned to eliminate duplicates Z: 10 12.817 1.751 0.394 0.885 1.000 1.000 CA 1.264 10 residues pruned to eliminate duplicates Z: 13 11.589 1.804 0.658 0.524 0.917 0.583 CB 1.192 16 residues pruned to eliminate duplicates Z: 14 6.706 1.541 0.536 0.414 0.846 0.615 CB 1.017 Z: 13 13.333 1.849 0.704 0.593 0.917 0.417 CA 1.219 13 residues pruned to eliminate duplicates Z: 11 13.753 1.786 1.198 0.705 0.900 0.800 CB 1.021 10 residues pruned to eliminate duplicates Z: 15 19.916 2.140 0.591 0.672 0.929 0.786 CB 1.436 15 residues pruned to eliminate duplicates Z: 25 23.687 2.117 0.939 0.499 0.875 0.667 CA 1.347 25 residues pruned to eliminate duplicates Z: 9 11.922 1.726 0.351 0.813 1.000 0.750 C 1.377 24 residues pruned to eliminate duplicates Z: 17 22.115 1.925 0.775 0.835 0.875 0.562 CA 1.385 17 residues pruned to eliminate duplicates Z: 36 31.483 2.060 0.641 0.613 0.914 0.543 CA 1.547 36 residues pruned to eliminate duplicates Z: 11 13.866 1.986 0.838 0.623 0.800 0.500 CA 1.337 Z: 16 20.313 1.868 0.640 0.910 1.000 0.867 CB 1.215 16 residues pruned to eliminate duplicates Z: 23 11.778 1.915 0.720 0.368 0.727 0.545 CB 1.208 23 residues pruned to eliminate duplicates Z: 10 11.039 1.777 0.547 0.743 1.000 0.556 CA 1.077 11 residues pruned to eliminate duplicates Z: 12 10.507 1.832 0.786 0.582 1.000 0.727 CB 0.894 12 residues pruned to eliminate duplicates Z: 6 11.278 1.900 0.431 0.874 1.000 0.800 CA 1.350 6 residues pruned to eliminate duplicates Z: 11 5.896 1.762 0.421 0.389 0.900 0.600 CB 0.931 11 residues pruned to eliminate duplicates Z: 11 12.026 1.604 0.689 0.870 0.900 0.600 CA 1.138 11 residues pruned to eliminate duplicates Z: 27 33.198 2.210 0.864 0.583 0.923 0.538 CA 1.581 27 residues pruned to eliminate duplicates Z: 13 19.525 2.044 0.801 0.630 1.000 0.667 CA 1.355 13 residues pruned to eliminate duplicates Z: 12 11.987 1.704 0.535 0.674 0.909 0.636 CB 1.295 12 residues pruned to eliminate duplicates Z: 9 11.481 1.947 0.587 0.639 0.875 0.750 CB 1.317 9 residues pruned to eliminate duplicates Z: 61 36.236 1.999 0.609 0.594 0.917 0.783 CA 1.450 61 residues pruned to eliminate duplicates Z: 18 16.608 1.891 0.304 0.872 1.000 0.824 CA 1.191 18 residues pruned to eliminate duplicates Z: 18 16.152 1.705 0.447 0.908 1.000 0.765 CA 1.128 18 residues pruned to eliminate duplicates Z: 6 3.181 1.432 0.774 0.492 0.800 0.600 CB 0.705 Z: 63 42.425 1.988 0.696 0.661 0.968 0.645 CB 1.423 63 residues pruned to eliminate duplicates Z: 7 10.543 1.552 0.929 0.603 1.000 0.500 N 1.304 Z: 6 6.413 1.882 0.573 0.328 0.800 0.400 CB 1.462 6 residues pruned to eliminate duplicates Z: 6 4.732 1.750 0.442 0.651 0.800 0.800 CB 0.910 6 residues pruned to eliminate duplicates Z: 17 16.609 1.808 0.440 0.886 1.000 0.812 CB 1.151 17 residues pruned to eliminate duplicates Z: 21 19.599 1.953 0.749 0.520 0.950 0.650 CA 1.325 31 residues pruned to eliminate duplicates Z: 29 35.646 2.178 0.712 0.708 0.929 0.750 CB 1.610 29 residues pruned to eliminate duplicates Z: 20 32.241 2.207 1.034 0.599 1.000 0.842 CA 1.499 20 residues pruned to eliminate duplicates Z: 6 9.147 1.955 0.526 0.862 0.800 0.200 CB 1.259 6 residues pruned to eliminate duplicates Z: 17 21.014 2.102 0.726 0.565 0.938 0.688 CA 1.450 17 residues pruned to eliminate duplicates Z: 17 17.674 1.806 0.572 0.892 1.000 0.750 CB 1.118 17 residues pruned to eliminate duplicates Z: 28 34.694 2.252 0.681 0.631 1.000 0.778 CA 1.558 31 residues pruned to eliminate duplicates Z: 7 5.976 1.736 0.545 0.526 0.833 0.833 N 1.064 5 residues pruned to eliminate duplicates Z: 54 42.033 1.941 0.786 0.692 0.981 0.604 CA 1.424 54 residues pruned to eliminate duplicates Z: 47 29.718 1.851 0.669 0.594 0.957 0.630 CB 1.355 47 residues pruned to eliminate duplicates Z: 16 15.821 1.967 0.859 0.368 1.000 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 13 10.464 1.849 0.724 0.393 0.833 0.500 CA 1.273 13 residues pruned to eliminate duplicates Z: 16 5.856 1.683 0.290 0.391 0.800 0.267 CA 0.976 16 residues pruned to eliminate duplicates Z: 16 21.317 1.882 0.658 0.895 1.000 0.733 CB 1.264 16 residues pruned to eliminate duplicates Z: 34 35.222 2.103 1.026 0.515 0.879 0.485 CA 1.614 34 residues pruned to eliminate duplicates Z: 8 7.400 1.855 0.100 0.566 0.857 0.571 C 1.501 8 residues pruned to eliminate duplicates Z: 8 11.650 1.783 0.302 0.840 1.000 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 66 40.402 2.104 0.810 0.539 0.908 0.585 CA 1.395 66 residues pruned to eliminate duplicates Z: 18 26.051 1.905 0.755 0.932 1.000 0.588 CA 1.321 18 residues pruned to eliminate duplicates Z: 17 15.195 1.811 0.222 0.922 1.000 0.875 CB 1.208 17 residues pruned to eliminate duplicates 6 1.893 1.337 0.375 0.297 0.800 0.400 CA 0.722 ? Z: 32 16.877 2.084 0.606 0.375 0.806 0.484 CB 1.283 55 residues pruned to eliminate duplicates Z: 24 21.019 1.968 0.629 0.573 0.913 0.522 CA 1.396 24 residues pruned to eliminate duplicates Z: 71 43.271 2.141 0.947 0.504 0.871 0.514 CA 1.417 71 residues pruned to eliminate duplicates Z: 6 5.138 1.570 0.804 0.734 1.000 0.800 N 0.658 6 1.410 1.459 -0.332 0.299 0.800 0.600 CB 1.014 ? Z: 6 13.482 1.871 0.729 0.776 1.000 0.800 CB 1.461 6 residues pruned to eliminate duplicates Z: 9 3.290 1.853 -0.264 0.690 0.875 0.750 CB 0.820 7 residues pruned to eliminate duplicates Z: 40 30.858 1.889 0.642 0.643 0.974 0.667 CB 1.431 40 residues pruned to eliminate duplicates Z: 60 38.283 1.909 0.796 0.638 0.949 0.441 CA 1.346 60 residues pruned to eliminate duplicates Z: 7 7.529 1.935 -0.227 0.887 1.000 1.000 CB 1.482 6 residues pruned to eliminate duplicates Z: 10 4.227 1.745 0.009 0.404 0.778 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 12 18.508 2.072 0.874 0.548 0.909 0.727 CA 1.509 12 residues pruned to eliminate duplicates Z: 8 11.246 1.909 0.829 0.915 1.000 1.000 CB 0.860 Z: 17 23.698 1.973 0.849 0.867 0.875 0.500 CB 1.358 17 residues pruned to eliminate duplicates Z: 14 44.998 2.357 1.360 0.936 0.923 0.615 CA 1.693 14 residues pruned to eliminate duplicates Z: 18 15.993 1.928 0.926 0.648 0.941 0.706 CB 0.967 8 residues pruned to eliminate duplicates Z: 7 9.936 1.580 0.531 0.837 1.000 0.500 C 1.254 Z: 12 35.504 2.316 1.048 0.914 0.909 0.545 CA 1.755 12 residues pruned to eliminate duplicates Z: 14 21.878 2.001 0.750 0.910 1.000 0.923 CA 1.229 14 residues pruned to eliminate duplicates Z: 19 11.525 1.917 0.404 0.382 0.833 0.611 CA 1.374 19 residues pruned to eliminate duplicates 7 1.356 1.526 0.185 0.083 0.500 0.500 CB 1.050 ? Z: 61 39.458 2.002 0.637 0.657 0.917 0.600 CA 1.466 61 residues pruned to eliminate duplicates Z: 16 14.971 2.116 0.513 0.413 0.933 0.533 CA 1.417 16 residues pruned to eliminate duplicates Z: 13 5.260 1.632 0.242 0.338 0.917 0.500 CB 0.975 13 residues pruned to eliminate duplicates Z: 6 12.707 1.925 0.826 0.716 1.000 1.000 CA 1.330 6 residues pruned to eliminate duplicates Z: 14 16.305 1.815 0.708 0.711 0.846 0.538 CA 1.424 14 residues pruned to eliminate duplicates Z: 17 16.599 1.814 0.375 0.896 1.000 0.875 CB 1.192 17 residues pruned to eliminate duplicates Z: 24 23.749 2.082 0.673 0.584 0.913 0.696 CB 1.436 24 residues pruned to eliminate duplicates Z: 12 16.010 1.926 0.431 0.900 1.000 0.818 CA 1.251 12 residues pruned to eliminate duplicates Z: 26 20.116 2.011 0.881 0.442 0.920 0.400 CA 1.227 26 residues pruned to eliminate duplicates Z: 9 5.566 1.648 0.127 0.429 0.875 0.625 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 9.506 1.776 0.512 0.803 1.000 1.000 CB 1.215 5 residues pruned to eliminate duplicates Z: 11 6.779 1.669 0.058 0.659 1.000 0.600 CB 1.048 15 residues pruned to eliminate duplicates Z: 68 42.378 1.973 0.700 0.659 0.955 0.552 CB 1.395 68 residues pruned to eliminate duplicates Z: 27 22.001 2.053 0.815 0.499 0.846 0.577 CA 1.370 27 residues pruned to eliminate duplicates Z: 8 5.849 1.585 0.314 0.827 0.714 0.286 CA 1.120 8 residues pruned to eliminate duplicates Z: 22 29.029 2.241 0.750 0.642 0.905 0.810 CA 1.563 29 residues pruned to eliminate duplicates Z: 10 13.533 1.608 0.827 0.647 1.000 0.778 CA 1.339 10 residues pruned to eliminate duplicates Z: 8 3.191 1.453 0.284 0.469 1.000 0.571 CB 0.667 Z: 27 28.458 2.075 0.720 0.665 0.923 0.538 CB 1.455 27 residues pruned to eliminate duplicates Z: 17 16.007 2.077 0.853 0.520 0.875 0.625 CB 1.165 17 residues pruned to eliminate duplicates Z: 9 5.039 1.378 0.359 0.520 0.875 0.500 CA 1.066 9 residues pruned to eliminate duplicates Z: 48 37.229 2.143 0.685 0.595 0.872 0.660 CA 1.575 48 residues pruned to eliminate duplicates Z: 11 5.085 1.826 0.370 0.387 0.800 0.300 CB 0.906 11 residues pruned to eliminate duplicates Z: 13 16.588 2.048 0.583 0.706 1.000 0.917 CA 1.225 13 residues pruned to eliminate duplicates Z: 20 34.217 2.205 1.105 0.619 1.000 0.737 CA 1.512 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 16.714 1.823 0.568 0.707 0.889 0.611 CB 1.284 17 residues pruned to eliminate duplicates Z: 16 20.744 1.876 0.559 0.924 1.000 0.867 CB 1.286 16 residues pruned to eliminate duplicates Z: 20 17.034 1.740 0.542 0.710 0.947 0.632 CA 1.270 20 residues pruned to eliminate duplicates Z: 19 17.797 1.778 0.544 0.728 0.944 0.611 CB 1.318 19 residues pruned to eliminate duplicates Z: 20 16.204 1.755 0.417 0.713 0.947 0.579 CB 1.301 20 residues pruned to eliminate duplicates Z: 19 17.633 1.777 0.601 0.748 0.889 0.667 CB 1.318 19 residues pruned to eliminate duplicates Z: 18 16.135 1.813 0.472 0.783 0.882 0.471 CB 1.295 18 residues pruned to eliminate duplicates Z: 20 17.602 1.780 0.593 0.716 0.947 0.789 CB 1.236 20 residues pruned to eliminate duplicates Z: 16 21.236 1.876 0.696 0.904 1.000 0.800 CB 1.227 16 residues pruned to eliminate duplicates Z: 20 14.166 1.702 0.526 0.718 0.842 0.684 CB 1.220 20 residues pruned to eliminate duplicates Z: 14 14.101 1.795 0.367 0.811 1.000 0.692 CB 1.215 14 residues pruned to eliminate duplicates Z: 39 32.361 1.941 0.806 0.666 0.921 0.632 CA 1.395 42 residues pruned to eliminate duplicates Z: 16 17.904 1.875 0.373 0.916 1.000 0.933 CA 1.268 16 residues pruned to eliminate duplicates Z: 19 15.543 1.773 0.495 0.774 0.889 0.722 CB 1.220 19 residues pruned to eliminate duplicates Z: 20 14.360 1.735 0.552 0.746 0.895 0.579 CA 1.098 20 residues pruned to eliminate duplicates Z: 62 39.719 2.036 0.629 0.617 0.951 0.787 CA 1.444 62 residues pruned to eliminate duplicates Z: 58 36.972 2.044 0.724 0.553 0.930 0.737 CA 1.419 58 residues pruned to eliminate duplicates Z: 63 38.312 2.011 0.629 0.574 0.968 0.774 CA 1.429 63 residues pruned to eliminate duplicates Z: 61 37.847 2.044 0.571 0.624 0.967 0.783 CA 1.400 61 residues pruned to eliminate duplicates Z: 63 38.406 2.038 0.559 0.624 0.968 0.806 CA 1.411 63 residues pruned to eliminate duplicates Z: 84 42.759 1.977 0.587 0.622 0.952 0.711 CB 1.401 84 residues pruned to eliminate duplicates Z: 61 39.124 2.034 0.561 0.655 0.967 0.783 CA 1.425 61 residues pruned to eliminate duplicates Z: 61 38.444 2.037 0.615 0.635 0.933 0.817 CA 1.424 61 residues pruned to eliminate duplicates Z: 37 25.224 1.886 0.599 0.595 0.944 0.778 CA 1.348 37 residues pruned to eliminate duplicates Z: 62 40.073 2.027 0.631 0.639 0.934 0.721 CA 1.458 62 residues pruned to eliminate duplicates Z: 60 43.737 2.061 0.639 0.652 0.983 0.797 CA 1.488 60 residues pruned to eliminate duplicates Z: 18 21.728 1.963 0.479 0.889 1.000 0.941 CA 1.307 18 residues pruned to eliminate duplicates Z: 58 38.961 2.042 0.652 0.600 0.965 0.702 CA 1.441 58 residues pruned to eliminate duplicates Z: 61 42.313 2.044 0.671 0.660 0.950 0.700 CA 1.452 61 residues pruned to eliminate duplicates Z: 62 40.813 2.014 0.663 0.629 0.951 0.656 CA 1.453 62 residues pruned to eliminate duplicates Z: 64 38.932 1.988 0.614 0.635 0.952 0.667 CA 1.415 64 residues pruned to eliminate duplicates Z: 62 41.874 2.027 0.639 0.660 0.967 0.656 CA 1.438 62 residues pruned to eliminate duplicates Z: 36 27.327 1.906 0.650 0.613 0.971 0.629 CA 1.359 36 residues pruned to eliminate duplicates Z: 64 39.482 2.003 0.585 0.620 0.968 0.714 CA 1.444 64 residues pruned to eliminate duplicates Z: 94 54.314 2.133 0.811 0.583 0.914 0.527 CA 1.473 123 residues pruned to eliminate duplicates Z: 6 6.464 1.802 0.745 0.362 1.000 0.400 CA 1.067 6 residues pruned to eliminate duplicates Z: 24 36.633 2.305 0.842 0.670 1.000 0.696 CA 1.538 24 residues pruned to eliminate duplicates Z: 25 39.471 2.273 1.034 0.627 0.917 0.542 CA 1.687 25 residues pruned to eliminate duplicates Z: 52 28.193 2.167 0.633 0.445 0.824 0.569 CA 1.433 52 residues pruned to eliminate duplicates Z: 92 52.781 2.180 0.932 0.502 0.923 0.582 CA 1.420 92 residues pruned to eliminate duplicates Z: 44 36.301 2.166 0.864 0.541 0.930 0.605 CA 1.417 44 residues pruned to eliminate duplicates Z: 38 41.399 2.273 0.866 0.621 0.973 0.730 CA 1.471 38 residues pruned to eliminate duplicates Z: 25 35.710 2.271 0.887 0.654 0.958 0.708 CA 1.537 25 residues pruned to eliminate duplicates Z: 51 43.647 2.241 0.959 0.541 0.920 0.660 CA 1.468 51 residues pruned to eliminate duplicates Z: 25 34.419 2.300 0.999 0.619 0.875 0.667 CA 1.560 25 residues pruned to eliminate duplicates Z: 46 37.801 2.230 0.800 0.559 0.911 0.667 CA 1.455 46 residues pruned to eliminate duplicates Z: 36 32.495 2.194 0.886 0.509 0.943 0.657 CA 1.395 36 residues pruned to eliminate duplicates Z: 25 38.889 2.279 1.048 0.626 0.917 0.625 CA 1.648 25 residues pruned to eliminate duplicates Z: 31 31.192 2.231 0.858 0.508 0.900 0.633 CA 1.514 31 residues pruned to eliminate duplicates Z: 25 35.129 2.281 0.952 0.601 0.917 0.667 CA 1.595 25 residues pruned to eliminate duplicates Z: 71 47.343 2.207 0.932 0.522 0.900 0.586 CA 1.442 71 residues pruned to eliminate duplicates Z: 25 32.720 2.241 1.011 0.593 0.917 0.667 CA 1.480 25 residues pruned to eliminate duplicates Z: 25 40.566 2.286 1.132 0.603 0.958 0.708 CA 1.608 25 residues pruned to eliminate duplicates Z: 25 36.179 2.281 1.084 0.620 0.917 0.792 CA 1.513 25 residues pruned to eliminate duplicates Z: 38 43.143 2.274 0.786 0.634 0.973 0.622 CA 1.582 38 residues pruned to eliminate duplicates Z: 17 16.132 2.149 0.382 0.568 1.000 0.625 CA 1.272 17 residues pruned to eliminate duplicates Z: 55 45.381 2.218 0.946 0.534 0.926 0.537 CA 1.494 55 residues pruned to eliminate duplicates Z: 55 43.042 2.212 0.823 0.545 0.926 0.556 CA 1.501 55 residues pruned to eliminate duplicates Z: 32 35.932 2.141 0.792 0.568 0.968 0.677 CA 1.627 32 residues pruned to eliminate duplicates Z: 53 35.773 2.195 0.819 0.499 0.865 0.519 CA 1.438 53 residues pruned to eliminate duplicates Z: 38 32.500 2.194 0.840 0.555 0.838 0.595 CA 1.497 38 residues pruned to eliminate duplicates Z: 27 19.683 2.129 0.714 0.419 0.808 0.692 CB 1.425 27 residues pruned to eliminate duplicates Z: 47 40.205 2.263 0.836 0.563 0.891 0.565 CA 1.506 47 residues pruned to eliminate duplicates Z: 11 14.846 2.137 0.797 0.608 0.900 0.500 CA 1.226 11 residues pruned to eliminate duplicates Z: 48 42.314 2.277 0.827 0.559 0.957 0.596 CA 1.464 48 residues pruned to eliminate duplicates Z: 31 20.053 2.090 0.680 0.438 0.833 0.500 CA 1.333 31 residues pruned to eliminate duplicates Z: 40 36.803 2.232 0.796 0.594 0.923 0.667 CA 1.456 40 residues pruned to eliminate duplicates Z: 71 51.978 2.214 0.983 0.520 0.900 0.514 CA 1.541 71 residues pruned to eliminate duplicates Z: 72 47.415 2.229 0.865 0.516 0.887 0.563 CA 1.501 72 residues pruned to eliminate duplicates Z: 47 33.447 2.165 0.930 0.448 0.870 0.435 CB 1.431 65 residues pruned to eliminate duplicates Z: 56 40.743 2.213 0.848 0.511 0.909 0.509 CA 1.462 56 residues pruned to eliminate duplicates Z: 22 26.737 2.262 1.024 0.493 0.905 0.571 CA 1.418 22 residues pruned to eliminate duplicates Z: 72 46.178 2.185 0.862 0.516 0.915 0.592 CA 1.448 72 residues pruned to eliminate duplicates Z: 27 23.928 2.188 0.842 0.452 0.846 0.615 CA 1.445 27 residues pruned to eliminate duplicates Z: 27 24.860 2.189 0.967 0.473 0.846 0.462 CA 1.376 27 residues pruned to eliminate duplicates Z: 23 19.760 2.148 0.871 0.476 0.864 0.500 CA 1.243 23 residues pruned to eliminate duplicates Z: 53 37.774 2.197 0.821 0.524 0.923 0.615 CA 1.385 53 residues pruned to eliminate duplicates Z: 72 48.874 2.197 0.955 0.520 0.887 0.535 CA 1.492 72 residues pruned to eliminate duplicates Z: 70 47.347 2.225 0.828 0.540 0.899 0.551 CA 1.501 70 residues pruned to eliminate duplicates Z: 27 22.906 2.160 0.986 0.393 0.846 0.423 CA 1.385 27 residues pruned to eliminate duplicates Z: 71 48.568 2.207 0.954 0.524 0.886 0.557 CA 1.484 71 residues pruned to eliminate duplicates Z: 25 23.294 2.175 0.783 0.444 0.917 0.458 CA 1.418 25 residues pruned to eliminate duplicates Z: 58 40.694 2.173 0.907 0.505 0.912 0.579 CA 1.418 58 residues pruned to eliminate duplicates Z: 37 23.624 2.128 0.694 0.432 0.833 0.417 CA 1.407 37 residues pruned to eliminate duplicates Z: 21 16.889 2.006 0.694 0.393 0.850 0.400 CA 1.464 21 residues pruned to eliminate duplicates Z: 55 37.801 2.200 0.871 0.528 0.907 0.630 CA 1.340 55 residues pruned to eliminate duplicates Z: 48 29.040 2.126 0.850 0.449 0.851 0.532 CA 1.333 48 residues pruned to eliminate duplicates Z: 70 50.224 2.233 0.881 0.533 0.942 0.594 CA 1.480 70 residues pruned to eliminate duplicates Z: 47 37.080 2.194 0.851 0.489 0.957 0.565 CA 1.424 47 residues pruned to eliminate duplicates Z: 43 36.368 2.117 1.054 0.494 0.929 0.476 CA 1.398 43 residues pruned to eliminate duplicates Z: 23 23.487 2.060 0.965 0.547 1.000 0.500 CB 1.181 Z: 9 8.823 1.830 1.071 0.779 0.875 0.750 CB 0.736 9 residues pruned to eliminate duplicates Z: 50 35.788 2.156 0.913 0.457 0.918 0.531 CB 1.411 73 residues pruned to eliminate duplicates Z: 22 23.746 2.107 0.929 0.552 0.952 0.714 CB 1.272 Z: 11 14.567 2.033 0.964 0.615 1.000 0.700 CB 1.035 11 residues pruned to eliminate duplicates Z: 23 18.898 1.994 0.776 0.439 0.955 0.682 CB 1.269 23 residues pruned to eliminate duplicates Z: 21 21.566 2.053 0.839 0.516 1.000 0.650 CB 1.257 21 residues pruned to eliminate duplicates Z: 21 16.801 1.998 0.805 0.528 0.950 0.650 CB 1.067 21 residues pruned to eliminate duplicates Z: 18 25.001 2.133 0.937 0.591 1.000 0.824 CB 1.344 18 residues pruned to eliminate duplicates Z: 17 26.393 2.194 1.071 0.615 1.000 0.750 CB 1.302 17 residues pruned to eliminate duplicates Z: 45 25.360 2.015 0.601 0.462 0.932 0.591 CB 1.323 67 residues pruned to eliminate duplicates Z: 24 20.914 2.058 0.841 0.525 0.913 0.652 CB 1.230 Z: 9 11.945 2.088 0.938 0.394 0.875 0.250 CA 1.335 9 residues pruned to eliminate duplicates Z: 68 44.104 2.131 0.718 0.536 0.910 0.672 CA 1.560 68 residues pruned to eliminate duplicates Z: 31 30.317 2.154 0.689 0.602 0.867 0.667 CA 1.593 31 residues pruned to eliminate duplicates Z: 52 39.669 2.136 0.640 0.590 0.941 0.667 CA 1.545 52 residues pruned to eliminate duplicates Z: 43 37.666 2.170 0.783 0.583 0.857 0.619 CA 1.618 43 residues pruned to eliminate duplicates Z: 61 38.607 2.106 0.624 0.534 0.933 0.583 CB 1.510 61 residues pruned to eliminate duplicates Z: 69 42.041 2.092 0.690 0.547 0.912 0.706 CA 1.510 69 residues pruned to eliminate duplicates Z: 78 48.369 2.139 0.825 0.523 0.922 0.636 CA 1.497 146 residues pruned to eliminate duplicates Z: 9 20.862 2.184 0.749 0.881 1.000 0.875 CA 1.398 9 residues pruned to eliminate duplicates Z: 55 42.222 2.115 0.804 0.570 0.907 0.667 CA 1.550 55 residues pruned to eliminate duplicates Z: 37 33.322 2.134 0.718 0.573 0.889 0.528 CB 1.587 37 residues pruned to eliminate duplicates Z: 76 44.459 2.102 0.691 0.556 0.907 0.680 CB 1.508 76 residues pruned to eliminate duplicates Z: 48 38.701 2.116 0.807 0.530 0.894 0.574 CB 1.604 48 residues pruned to eliminate duplicates Z: 42 26.639 1.998 0.574 0.529 0.878 0.561 CA 1.464 42 residues pruned to eliminate duplicates Z: 36 32.539 2.094 0.636 0.587 0.971 0.600 CA 1.520 36 residues pruned to eliminate duplicates Z: 31 29.028 2.099 0.658 0.528 0.933 0.567 CB 1.588 31 residues pruned to eliminate duplicates Z: 23 27.400 2.051 0.808 0.591 0.955 0.409 CA 1.512 23 residues pruned to eliminate duplicates Z: 22 25.850 2.085 0.730 0.592 0.905 0.524 CA 1.583 22 residues pruned to eliminate duplicates Z: 22 20.198 2.098 0.596 0.558 0.810 0.571 CA 1.538 22 residues pruned to eliminate duplicates Z: 73 40.219 2.040 0.734 0.514 0.889 0.542 CB 1.485 73 residues pruned to eliminate duplicates Z: 37 30.252 2.077 0.538 0.569 0.944 0.583 CA 1.563 37 residues pruned to eliminate duplicates Z: 51 35.762 2.097 0.774 0.532 0.920 0.540 CA 1.432 51 residues pruned to eliminate duplicates Z: 23 19.561 2.046 0.600 0.515 0.818 0.455 CB 1.534 23 residues pruned to eliminate duplicates Z: 23 22.995 2.061 0.586 0.545 0.909 0.409 CA 1.579 23 residues pruned to eliminate duplicates Z: 36 30.741 2.107 0.603 0.578 0.943 0.714 CA 1.512 36 residues pruned to eliminate duplicates Z: 21 17.486 2.034 0.575 0.485 0.800 0.300 CA 1.549 21 residues pruned to eliminate duplicates Z: 36 29.779 2.120 0.595 0.547 0.943 0.486 CA 1.508 36 residues pruned to eliminate duplicates Z: 38 22.191 1.940 0.508 0.522 0.838 0.595 CA 1.456 38 residues pruned to eliminate duplicates Z: 61 39.526 2.097 0.630 0.546 0.933 0.550 CA 1.529 61 residues pruned to eliminate duplicates Z: 61 39.674 2.108 0.792 0.508 0.883 0.600 CA 1.522 61 residues pruned to eliminate duplicates Z: 38 32.388 2.043 0.715 0.544 0.973 0.514 CA 1.496 38 residues pruned to eliminate duplicates Z: 35 38.216 2.144 0.810 0.615 0.971 0.559 CA 1.561 36 residues pruned to eliminate duplicates Z: 9 9.868 1.887 0.813 0.583 0.750 0.250 CA 1.255 9 residues pruned to eliminate duplicates Z: 37 30.154 2.081 0.738 0.551 0.944 0.500 CA 1.400 36 residues pruned to eliminate duplicates Z: 11 10.803 2.118 0.148 0.748 0.900 0.900 CA 1.251 11 residues pruned to eliminate duplicates Z: 36 28.019 2.034 0.629 0.587 0.914 0.543 CA 1.438 36 residues pruned to eliminate duplicates Z: 19 11.699 1.850 0.291 0.509 0.944 0.556 CB 1.212 19 residues pruned to eliminate duplicates Z: 37 30.560 2.091 0.607 0.576 0.944 0.583 CA 1.492 37 residues pruned to eliminate duplicates Z: 11 17.580 2.045 0.562 0.889 1.000 0.800 CA 1.253 11 residues pruned to eliminate duplicates Z: 11 16.029 2.083 0.496 0.875 1.000 0.800 CA 1.184 11 residues pruned to eliminate duplicates Z: 37 33.168 2.115 0.792 0.559 0.889 0.528 CB 1.550 37 residues pruned to eliminate duplicates Z: 38 33.487 2.096 0.735 0.560 0.973 0.486 CA 1.468 38 residues pruned to eliminate duplicates Z: 37 32.161 2.094 0.755 0.567 0.917 0.583 CA 1.491 37 residues pruned to eliminate duplicates Z: 37 32.215 2.063 0.773 0.573 0.917 0.583 CA 1.493 37 residues pruned to eliminate duplicates Z: 15 16.620 1.904 0.597 0.646 1.000 0.429 CB 1.275 15 residues pruned to eliminate duplicates Z: 37 31.084 2.056 0.691 0.588 0.944 0.528 CA 1.450 37 residues pruned to eliminate duplicates Z: 39 35.345 2.115 0.679 0.643 0.921 0.711 CB 1.534 39 residues pruned to eliminate duplicates Z: 39 33.597 2.114 0.637 0.625 0.921 0.737 CB 1.519 39 residues pruned to eliminate duplicates Z: 63 42.906 2.008 0.718 0.621 0.952 0.677 CA 1.480 63 residues pruned to eliminate duplicates Z: 62 45.448 2.027 0.710 0.649 0.984 0.705 CB 1.485 62 residues pruned to eliminate duplicates Z: 61 45.695 2.037 0.713 0.656 0.967 0.650 CA 1.513 61 residues pruned to eliminate duplicates Z: 64 42.927 2.009 0.749 0.614 0.952 0.698 CA 1.451 64 residues pruned to eliminate duplicates Z: 63 42.414 2.010 0.633 0.644 0.984 0.694 CA 1.458 63 residues pruned to eliminate duplicates Z: 53 41.074 2.074 0.604 0.704 0.962 0.635 CB 1.479 53 residues pruned to eliminate duplicates Z: 62 45.318 2.025 0.731 0.655 0.967 0.639 CB 1.482 62 residues pruned to eliminate duplicates Z: 63 42.187 2.011 0.661 0.638 0.952 0.677 CA 1.481 63 residues pruned to eliminate duplicates Z: 62 42.714 2.011 0.685 0.640 0.967 0.639 CA 1.464 62 residues pruned to eliminate duplicates Z: 61 48.591 2.052 0.804 0.679 0.967 0.600 CA 1.487 61 residues pruned to eliminate duplicates Z: 64 43.653 1.999 0.731 0.628 0.952 0.651 CA 1.480 64 residues pruned to eliminate duplicates Z: 60 42.942 2.026 0.698 0.676 0.966 0.610 CA 1.431 60 residues pruned to eliminate duplicates Z: 60 43.330 2.016 0.689 0.688 0.949 0.644 CA 1.470 60 residues pruned to eliminate duplicates Z: 62 45.429 2.024 0.788 0.662 0.951 0.607 CA 1.455 62 residues pruned to eliminate duplicates Z: 63 41.262 2.014 0.692 0.637 0.919 0.645 CA 1.471 63 residues pruned to eliminate duplicates Z: 61 44.994 2.025 0.738 0.666 0.950 0.517 CA 1.490 61 residues pruned to eliminate duplicates Z: 62 45.255 2.006 0.828 0.650 0.951 0.672 CA 1.446 62 residues pruned to eliminate duplicates Z: 62 44.906 2.023 0.769 0.656 0.951 0.639 CA 1.462 62 residues pruned to eliminate duplicates Z: 62 44.711 2.016 0.778 0.669 0.951 0.656 CA 1.437 62 residues pruned to eliminate duplicates Z: 62 45.955 2.015 0.818 0.662 0.934 0.541 CB 1.480 62 residues pruned to eliminate duplicates Z: 63 46.801 1.986 0.805 0.639 0.968 0.516 CB 1.505 63 residues pruned to eliminate duplicates Z: 60 48.975 2.054 0.866 0.677 0.949 0.661 CA 1.488 60 residues pruned to eliminate duplicates Z: 61 49.057 2.039 0.842 0.681 0.967 0.633 CA 1.476 61 residues pruned to eliminate duplicates Z: 62 46.132 2.017 0.771 0.650 0.967 0.525 CB 1.486 62 residues pruned to eliminate duplicates Z: 61 46.529 2.028 0.793 0.676 0.967 0.433 CA 1.454 61 residues pruned to eliminate duplicates Z: 39 33.754 2.100 0.689 0.687 0.895 0.553 CB 1.453 39 residues pruned to eliminate duplicates Z: 64 45.077 2.002 0.834 0.632 0.937 0.492 CB 1.459 64 residues pruned to eliminate duplicates Z: 61 46.118 2.039 0.773 0.681 0.967 0.633 CA 1.443 61 residues pruned to eliminate duplicates Z: 6 5.928 1.804 0.862 0.458 0.600 0.400 O 1.374 Z: 6 4.073 1.295 1.038 0.447 0.800 0.600 CA 0.911 Z: 6 3.268 1.524 0.504 0.293 0.800 0.200 CA 1.005 7 residues pruned to eliminate duplicates Z: 8 5.088 1.308 0.563 0.543 1.000 0.429 N 0.902 Z: 33 24.450 1.852 0.718 0.559 1.000 0.781 CB 1.283 13 residues pruned to eliminate duplicates Z: 60 42.682 2.151 0.693 0.541 0.932 0.627 CA 1.572 93 residues pruned to eliminate duplicates Z: 17 19.716 1.923 0.895 0.509 0.938 0.562 CB 1.429 Z: 15 10.561 1.896 0.565 0.393 0.786 0.357 CB 1.356 32 residues pruned to eliminate duplicates Z: 22 28.882 2.201 1.102 0.574 0.952 0.619 CA 1.332 Z: 6 9.073 1.930 1.059 0.289 0.800 0.600 CA 1.617 6 residues pruned to eliminate duplicates Z: 21 28.984 2.244 0.961 0.576 0.900 0.650 CA 1.521 22 residues pruned to eliminate duplicates Z: 7 10.178 2.122 0.670 0.420 1.000 0.667 CA 1.275 7 residues pruned to eliminate duplicates Z: 21 28.901 2.247 1.004 0.574 0.900 0.650 CA 1.485 21 residues pruned to eliminate duplicates Z: 6 6.638 1.938 0.794 0.393 1.000 0.800 CA 0.956 6 residues pruned to eliminate duplicates Z: 21 30.508 2.228 1.136 0.585 0.900 0.700 CA 1.468 21 residues pruned to eliminate duplicates Z: 7 4.960 1.397 1.336 0.336 0.833 0.333 CB 0.891 7 residues pruned to eliminate duplicates Z: 22 33.627 2.218 1.023 0.592 0.952 0.667 CA 1.573 21 residues pruned to eliminate duplicates Z: 6 2.239 1.722 0.668 0.195 0.600 0.400 CA 0.835 6 residues pruned to eliminate duplicates Z: 19 39.110 2.309 1.141 0.649 1.000 0.778 CA 1.623 20 residues pruned to eliminate duplicates Z: 6 6.277 1.434 0.881 0.629 1.000 0.600 CA 0.922 6 residues pruned to eliminate duplicates Z: 37 21.949 1.964 0.672 0.484 0.917 0.444 CB 1.235 37 residues pruned to eliminate duplicates Z: 39 23.109 1.978 0.593 0.529 0.842 0.605 CB 1.372 39 residues pruned to eliminate duplicates Z: 13 8.899 1.884 0.362 0.424 0.917 0.417 CB 1.182 13 residues pruned to eliminate duplicates Z: 40 23.178 1.956 0.678 0.527 0.846 0.641 CB 1.302 40 residues pruned to eliminate duplicates Z: 8 5.825 1.823 0.437 0.422 0.857 0.429 CA 1.063 8 residues pruned to eliminate duplicates Z: 29 24.228 2.091 0.658 0.548 0.857 0.500 CB 1.470 29 residues pruned to eliminate duplicates Z: 35 23.980 1.972 0.696 0.490 0.912 0.500 CB 1.363 35 residues pruned to eliminate duplicates Z: 36 23.242 2.008 0.625 0.453 0.914 0.514 CB 1.382 36 residues pruned to eliminate duplicates Z: 31 21.809 2.009 0.663 0.486 0.900 0.533 CB 1.344 31 residues pruned to eliminate duplicates Z: 25 20.656 2.059 0.722 0.523 0.833 0.542 CB 1.394 25 residues pruned to eliminate duplicates Z: 24 15.574 1.985 0.441 0.502 0.870 0.478 CA 1.302 24 residues pruned to eliminate duplicates Z: 39 20.518 1.942 0.596 0.474 0.895 0.474 CB 1.233 39 residues pruned to eliminate duplicates Z: 22 25.168 2.151 0.719 0.587 0.952 0.619 CB 1.435 22 residues pruned to eliminate duplicates Z: 22 23.567 2.158 0.668 0.579 0.905 0.619 CB 1.463 22 residues pruned to eliminate duplicates Z: 24 21.321 2.050 0.595 0.552 0.913 0.565 CB 1.415 24 residues pruned to eliminate duplicates Z: 35 21.599 2.041 0.602 0.483 0.853 0.441 CB 1.352 35 residues pruned to eliminate duplicates Z: 24 22.031 2.061 0.699 0.556 0.913 0.652 CB 1.362 24 residues pruned to eliminate duplicates Z: 24 20.385 2.075 0.661 0.519 0.870 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 24 21.337 2.123 0.583 0.567 0.870 0.478 CB 1.427 24 residues pruned to eliminate duplicates Z: 24 22.240 2.097 0.650 0.572 0.870 0.652 CB 1.437 24 residues pruned to eliminate duplicates Z: 25 17.639 1.974 0.683 0.491 0.833 0.500 CB 1.312 25 residues pruned to eliminate duplicates Z: 24 26.236 2.089 0.817 0.559 0.957 0.696 CB 1.422 24 residues pruned to eliminate duplicates Z: 22 25.943 2.149 0.759 0.568 0.952 0.714 CB 1.473 22 residues pruned to eliminate duplicates Z: 24 23.641 2.044 0.835 0.552 0.913 0.652 CA 1.369 24 residues pruned to eliminate duplicates Z: 31 20.544 2.016 0.555 0.548 0.900 0.633 CB 1.268 31 residues pruned to eliminate duplicates Z: 23 27.457 2.139 0.808 0.572 0.955 0.500 CB 1.480 23 residues pruned to eliminate duplicates Z: 22 26.066 2.134 0.734 0.599 0.952 0.667 CB 1.468 22 residues pruned to eliminate duplicates Z: 24 24.637 2.071 0.775 0.550 0.957 0.696 CB 1.391 24 residues pruned to eliminate duplicates Z: 35 29.843 2.052 0.735 0.564 0.941 0.618 CB 1.436 35 residues pruned to eliminate duplicates Z: 19 13.556 1.839 0.703 0.527 1.000 0.722 CB 0.994 Z: 6 5.107 1.534 0.683 0.419 0.800 0.400 CA 1.203 6 residues pruned to eliminate duplicates Z: 14 15.405 1.972 0.621 0.636 1.000 0.769 CB 1.176 16 residues pruned to eliminate duplicates Z: 6 4.634 1.571 0.526 0.538 1.000 0.600 CB 0.833 6 residues pruned to eliminate duplicates Z: 83 44.874 2.071 0.687 0.546 0.927 0.646 CB 1.463 100 residues pruned to eliminate duplicates Z: 85 41.935 2.043 0.670 0.553 0.917 0.690 CB 1.388 85 residues pruned to eliminate duplicates 217 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 22 E: 152 F: 19 CC for partial structure against native data = 31.10 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.466, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1835 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 364 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 37.629 2.233 1.065 0.885 0.938 0.500 CA 1.571 B: 9 8.997 1.654 0.591 0.677 0.875 0.625 CA 1.173 C: 17 31.330 2.248 0.772 0.870 0.938 0.812 CA 1.530 17 residues pruned to eliminate duplicates D: 16 32.943 2.283 0.707 0.931 1.000 0.867 CA 1.526 17 residues pruned to eliminate duplicates E: 11 11.900 1.811 0.695 0.521 1.000 0.600 CB 1.200 F: 15 37.852 2.420 0.872 0.935 0.929 0.857 CA 1.676 15 residues pruned to eliminate duplicates G: 19 30.662 2.307 0.963 0.626 0.944 0.667 CA 1.500 H: 18 17.832 1.977 0.222 0.942 1.000 0.941 CA 1.242 I: 15 42.715 2.413 1.017 0.936 0.929 0.786 CA 1.759 15 residues pruned to eliminate duplicates J: 18 26.408 1.984 0.650 0.931 1.000 0.882 CA 1.367 18 residues pruned to eliminate duplicates K: 15 30.711 2.397 0.518 0.931 1.000 0.857 CA 1.577 15 residues pruned to eliminate duplicates L: 18 28.424 1.982 0.793 0.917 1.000 0.706 CA 1.369 18 residues pruned to eliminate duplicates M: 18 33.915 2.329 0.997 0.664 0.941 0.765 CA 1.614 19 residues pruned to eliminate duplicates N: 23 33.181 2.195 1.028 0.636 0.955 0.773 CA 1.466 18 residues pruned to eliminate duplicates O: 56 48.414 2.180 0.821 0.596 0.945 0.527 CA 1.587 32 residues pruned to eliminate duplicates P: 14 16.374 1.961 0.383 0.842 0.923 0.846 CA 1.352 14 residues pruned to eliminate duplicates Q: 12 17.125 2.036 0.406 0.867 1.000 0.818 CA 1.319 12 residues pruned to eliminate duplicates R: 49 45.988 2.274 0.926 0.563 0.958 0.521 CA 1.488 16 residues pruned to eliminate duplicates S: 43 42.729 2.205 0.778 0.615 0.952 0.548 CA 1.583 43 residues pruned to eliminate duplicates T: 10 21.653 2.059 0.718 0.830 1.000 0.889 CA 1.534 10 residues pruned to eliminate duplicates U: 55 51.220 2.206 0.906 0.578 0.907 0.667 CA 1.695 56 residues pruned to eliminate duplicates V: 10 19.240 2.160 0.463 0.904 1.000 0.889 CA 1.446 W: 8 17.858 2.184 0.490 0.878 1.000 0.857 CA 1.505 8 residues pruned to eliminate duplicates X: 13 16.939 1.999 0.558 0.830 0.833 0.667 CA 1.416 13 residues pruned to eliminate duplicates Y: 32 21.013 1.945 0.501 0.498 0.871 0.516 CA 1.488 32 residues pruned to eliminate duplicates Z: 15 23.854 1.900 0.985 0.917 1.000 0.786 CB 1.192 Z: 13 19.276 1.980 0.618 0.841 0.917 0.667 CA 1.413 13 residues pruned to eliminate duplicates Z: 13 16.287 1.961 0.614 0.778 0.833 0.667 CA 1.394 13 residues pruned to eliminate duplicates Z: 23 33.055 2.158 1.070 0.601 0.909 0.636 CA 1.576 22 residues pruned to eliminate duplicates Z: 6 6.699 1.865 0.259 0.626 0.800 0.600 C 1.415 6 residues pruned to eliminate duplicates Z: 15 37.275 2.357 0.929 0.925 1.000 0.714 CA 1.537 15 residues pruned to eliminate duplicates Z: 17 20.754 2.027 0.346 0.934 1.000 0.875 CA 1.326 17 residues pruned to eliminate duplicates Z: 9 8.843 1.904 0.945 0.738 0.875 0.875 CB 0.779 Z: 18 20.541 1.971 0.478 0.927 0.941 0.824 CA 1.273 18 residues pruned to eliminate duplicates Z: 13 22.491 1.891 0.953 0.925 1.000 0.500 CB 1.233 10 residues pruned to eliminate duplicates Z: 12 20.344 2.064 0.536 0.876 1.000 0.818 CA 1.407 12 residues pruned to eliminate duplicates Z: 11 10.467 1.922 0.792 0.394 0.900 0.400 CB 1.194 Z: 69 42.257 2.072 0.624 0.554 0.956 0.662 CA 1.511 49 residues pruned to eliminate duplicates Z: 28 23.771 2.061 0.534 0.488 0.926 0.593 CB 1.581 28 residues pruned to eliminate duplicates Z: 59 46.548 2.184 0.718 0.645 0.931 0.638 CA 1.527 59 residues pruned to eliminate duplicates Z: 17 25.010 2.005 0.566 0.930 1.000 0.750 CA 1.393 17 residues pruned to eliminate duplicates Z: 16 41.555 2.251 1.032 0.913 1.000 0.333 CA 1.661 16 residues pruned to eliminate duplicates Z: 25 20.307 2.236 0.863 0.422 0.833 0.500 CA 1.295 25 residues pruned to eliminate duplicates Z: 12 19.766 2.037 0.533 0.886 1.000 0.727 CA 1.377 12 residues pruned to eliminate duplicates Z: 35 33.038 2.180 0.670 0.608 0.941 0.647 CA 1.492 35 residues pruned to eliminate duplicates Z: 17 26.000 2.014 0.635 0.938 1.000 0.688 CB 1.372 17 residues pruned to eliminate duplicates Z: 14 9.203 1.771 0.534 0.414 0.769 0.615 CA 1.336 8 residues pruned to eliminate duplicates Z: 14 18.605 1.931 0.500 0.848 1.000 0.769 CA 1.322 14 residues pruned to eliminate duplicates Z: 7 7.885 1.786 0.533 0.711 0.833 0.833 CA 1.165 Z: 41 29.140 2.111 0.699 0.552 0.825 0.550 CA 1.480 41 residues pruned to eliminate duplicates Z: 11 20.801 2.089 0.642 0.882 1.000 0.600 CA 1.388 11 residues pruned to eliminate duplicates Z: 8 12.654 2.070 0.622 0.601 0.857 0.714 CB 1.509 9 residues pruned to eliminate duplicates Z: 17 28.873 2.033 0.789 0.919 1.000 0.625 CA 1.399 17 residues pruned to eliminate duplicates Z: 10 13.544 2.068 0.825 0.466 0.889 0.778 CB 1.393 9 residues pruned to eliminate duplicates Z: 29 30.386 2.167 0.921 0.553 0.786 0.500 CA 1.667 29 residues pruned to eliminate duplicates Z: 53 42.218 2.125 0.768 0.625 0.962 0.538 CA 1.441 45 residues pruned to eliminate duplicates Z: 6 10.531 1.741 0.790 0.815 1.000 0.400 CA 1.149 Z: 22 11.598 1.942 0.366 0.414 0.810 0.524 CA 1.290 17 residues pruned to eliminate duplicates Z: 11 8.344 1.788 0.574 0.656 0.900 0.700 CB 0.901 Z: 18 32.395 2.005 1.006 0.913 1.000 0.588 CA 1.383 18 residues pruned to eliminate duplicates Z: 23 18.817 2.098 0.757 0.552 0.818 0.636 CB 1.265 21 residues pruned to eliminate duplicates Z: 17 30.472 2.054 0.838 0.920 1.000 0.688 CA 1.421 17 residues pruned to eliminate duplicates Z: 21 28.738 2.190 1.080 0.586 0.900 0.750 CA 1.443 20 residues pruned to eliminate duplicates Z: 7 7.618 1.839 0.131 0.717 0.833 0.667 CB 1.474 7 residues pruned to eliminate duplicates Z: 7 2.985 1.861 0.053 0.396 0.667 0.667 CB 1.042 Z: 17 26.055 2.013 0.663 0.924 1.000 0.812 CA 1.366 17 residues pruned to eliminate duplicates Z: 65 46.464 2.140 0.715 0.567 0.938 0.688 CA 1.581 65 residues pruned to eliminate duplicates Z: 7 6.859 1.741 0.408 0.615 1.000 0.667 CA 1.024 7 residues pruned to eliminate duplicates Z: 21 32.336 2.244 0.984 0.598 0.950 0.700 CA 1.557 21 residues pruned to eliminate duplicates Z: 25 27.306 2.074 1.043 0.574 0.917 0.667 CA 1.335 25 residues pruned to eliminate duplicates Z: 41 34.088 2.083 0.698 0.528 0.950 0.575 CA 1.560 41 residues pruned to eliminate duplicates Z: 59 42.968 2.173 0.673 0.565 0.931 0.655 CA 1.565 59 residues pruned to eliminate duplicates Z: 11 5.003 1.813 0.384 0.325 0.800 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 49 42.755 2.263 0.858 0.580 0.896 0.604 CA 1.517 49 residues pruned to eliminate duplicates Z: 13 13.432 1.935 0.236 0.862 1.000 0.917 CA 1.190 13 residues pruned to eliminate duplicates Z: 15 25.854 1.898 0.954 0.929 1.000 0.786 CB 1.304 15 residues pruned to eliminate duplicates Z: 15 15.498 1.900 0.471 0.778 0.929 0.714 CA 1.249 15 residues pruned to eliminate duplicates Z: 37 27.143 2.007 0.504 0.602 0.972 0.583 CA 1.399 37 residues pruned to eliminate duplicates Z: 15 45.614 2.266 1.270 0.895 1.000 0.643 CA 1.699 15 residues pruned to eliminate duplicates Z: 12 21.686 1.996 0.658 0.933 1.000 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 31 26.566 2.113 0.572 0.596 0.833 0.500 CA 1.599 31 residues pruned to eliminate duplicates Z: 31 14.835 1.867 0.379 0.435 0.900 0.467 CB 1.251 21 residues pruned to eliminate duplicates Z: 51 33.670 1.954 0.557 0.691 0.960 0.700 CB 1.369 51 residues pruned to eliminate duplicates Z: 13 15.635 1.960 0.480 0.879 0.833 0.667 CA 1.354 13 residues pruned to eliminate duplicates Z: 37 38.760 2.214 0.960 0.584 0.972 0.639 CA 1.412 37 residues pruned to eliminate duplicates Z: 8 13.885 2.087 0.400 0.853 1.000 0.857 CB 1.327 8 residues pruned to eliminate duplicates Z: 10 9.798 1.800 0.248 0.808 0.889 0.778 CB 1.250 Z: 21 19.881 1.960 0.637 0.580 0.850 0.550 N 1.510 21 residues pruned to eliminate duplicates Z: 20 40.344 2.272 1.205 0.651 0.947 0.737 CA 1.694 22 residues pruned to eliminate duplicates Z: 7 3.808 1.757 0.337 0.300 0.667 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 15 20.726 1.930 0.492 0.853 1.000 0.643 CA 1.421 15 residues pruned to eliminate duplicates Z: 11 6.314 1.741 0.724 0.366 0.800 0.400 CB 0.961 11 residues pruned to eliminate duplicates Z: 20 20.307 1.788 0.764 0.812 0.895 0.842 CB 1.259 15 residues pruned to eliminate duplicates Z: 12 20.094 1.826 0.767 0.919 1.000 0.727 CA 1.324 12 residues pruned to eliminate duplicates Z: 14 20.091 1.929 0.756 0.855 1.000 0.692 CA 1.214 14 residues pruned to eliminate duplicates Z: 14 17.614 2.002 0.421 0.852 0.846 0.462 CA 1.501 14 residues pruned to eliminate duplicates Z: 11 7.125 1.666 0.609 0.403 0.700 0.600 C 1.330 11 residues pruned to eliminate duplicates Z: 37 42.363 2.338 0.854 0.628 1.000 0.722 CA 1.444 37 residues pruned to eliminate duplicates Z: 77 50.807 2.172 0.774 0.564 0.947 0.605 CA 1.500 75 residues pruned to eliminate duplicates Z: 16 17.478 1.872 0.338 0.893 1.000 0.867 CA 1.293 16 residues pruned to eliminate duplicates Z: 12 16.059 1.916 0.284 0.889 1.000 0.636 CA 1.416 12 residues pruned to eliminate duplicates Z: 12 16.613 1.908 0.483 0.891 1.000 0.818 CA 1.273 12 residues pruned to eliminate duplicates Z: 22 26.997 2.183 1.015 0.543 0.857 0.619 CA 1.498 22 residues pruned to eliminate duplicates Z: 36 32.971 2.020 0.914 0.502 0.914 0.571 CA 1.574 36 residues pruned to eliminate duplicates Z: 21 12.435 1.934 0.414 0.534 0.800 0.550 CB 1.230 21 residues pruned to eliminate duplicates Z: 8 10.520 1.834 0.480 0.722 1.000 0.714 CB 1.199 8 residues pruned to eliminate duplicates Z: 16 26.783 1.887 1.089 0.912 0.933 0.667 CB 1.330 21 residues pruned to eliminate duplicates Z: 16 20.958 2.156 0.431 0.862 0.933 0.733 CA 1.381 16 residues pruned to eliminate duplicates Z: 12 15.368 1.943 0.430 0.868 1.000 0.818 CA 1.219 12 residues pruned to eliminate duplicates Z: 9 10.648 2.035 0.475 0.529 0.750 0.625 CB 1.625 9 residues pruned to eliminate duplicates Z: 11 6.506 1.780 0.047 0.475 0.900 0.600 CB 1.259 Z: 15 23.036 1.934 0.864 0.895 0.929 0.643 CA 1.318 15 residues pruned to eliminate duplicates Z: 54 37.764 2.158 0.649 0.570 0.887 0.623 CA 1.536 54 residues pruned to eliminate duplicates Z: 10 11.129 1.820 0.941 0.781 0.778 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 13 15.605 2.001 0.321 0.893 0.833 0.417 N 1.468 13 residues pruned to eliminate duplicates Z: 8 15.151 2.079 0.593 0.847 1.000 1.000 CB 1.284 8 residues pruned to eliminate duplicates Z: 12 8.621 1.513 0.492 0.594 0.818 0.727 CB 1.287 Z: 6 6.243 1.658 0.332 0.747 1.000 0.400 CA 1.014 6 residues pruned to eliminate duplicates Z: 8 2.425 1.609 -0.220 0.575 0.857 0.714 CB 0.793 8 residues pruned to eliminate duplicates Z: 33 23.372 2.143 0.780 0.376 0.875 0.406 CA 1.413 35 residues pruned to eliminate duplicates Z: 7 7.481 1.518 0.527 0.784 1.000 0.667 CA 1.027 7 residues pruned to eliminate duplicates Z: 6 4.906 1.818 -0.080 0.713 1.000 0.800 CB 1.081 Z: 11 18.592 2.021 0.567 0.856 1.000 0.700 CA 1.369 11 residues pruned to eliminate duplicates Z: 10 8.881 1.777 0.638 0.448 0.778 0.556 CA 1.379 10 residues pruned to eliminate duplicates Z: 23 18.277 1.886 0.661 0.554 0.955 0.591 CB 1.235 30 residues pruned to eliminate duplicates Z: 16 25.694 1.854 0.983 0.931 1.000 0.800 CB 1.261 16 residues pruned to eliminate duplicates Z: 31 38.191 2.149 0.761 0.640 1.000 0.567 CA 1.616 31 residues pruned to eliminate duplicates Z: 55 35.957 2.245 0.706 0.499 0.870 0.574 CA 1.470 55 residues pruned to eliminate duplicates Z: 52 44.071 2.202 0.668 0.591 0.980 0.765 CA 1.571 52 residues pruned to eliminate duplicates Z: 12 10.211 1.706 0.441 0.640 0.909 0.727 CB 1.209 23 residues pruned to eliminate duplicates Z: 6 3.106 1.720 0.278 0.547 0.600 0.400 CA 1.006 Z: 56 34.794 1.929 0.727 0.686 0.927 0.709 CB 1.281 56 residues pruned to eliminate duplicates Z: 15 13.060 2.052 0.557 0.559 0.929 0.714 CA 1.110 15 residues pruned to eliminate duplicates Z: 7 5.927 1.964 0.749 0.273 0.667 0.333 CB 1.366 7 residues pruned to eliminate duplicates Z: 28 18.627 1.895 0.339 0.682 0.963 0.741 CB 1.241 28 residues pruned to eliminate duplicates Z: 18 18.705 1.951 0.337 0.903 1.000 0.882 CA 1.239 18 residues pruned to eliminate duplicates Z: 11 23.457 2.096 0.768 0.904 1.000 0.800 CA 1.426 11 residues pruned to eliminate duplicates Z: 20 20.055 1.929 0.763 0.601 0.947 0.421 CA 1.297 20 residues pruned to eliminate duplicates Z: 26 17.512 1.973 0.550 0.470 0.880 0.640 CB 1.341 15 residues pruned to eliminate duplicates Z: 18 27.337 2.054 0.919 0.618 1.000 0.765 CA 1.504 18 residues pruned to eliminate duplicates Z: 10 4.605 1.669 0.156 0.480 0.778 0.556 CB 1.044 10 residues pruned to eliminate duplicates Z: 22 15.157 2.078 0.727 0.324 0.810 0.429 CA 1.382 22 residues pruned to eliminate duplicates Z: 12 7.104 1.547 0.531 0.588 0.818 0.636 CA 1.016 16 residues pruned to eliminate duplicates Z: 10 9.640 1.531 0.458 0.845 1.000 0.778 CB 1.070 9 residues pruned to eliminate duplicates Z: 15 21.123 1.851 1.126 0.913 1.000 0.786 CB 1.016 15 residues pruned to eliminate duplicates Z: 17 13.710 1.907 0.641 0.448 0.938 0.562 CB 1.233 17 residues pruned to eliminate duplicates Z: 8 11.003 1.982 0.643 0.865 0.857 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 15 20.798 1.891 0.936 0.902 0.929 0.786 CB 1.167 15 residues pruned to eliminate duplicates Z: 15 24.545 1.868 0.944 0.918 1.000 0.357 CB 1.274 15 residues pruned to eliminate duplicates Z: 15 17.626 2.192 0.534 0.565 1.000 0.714 CA 1.316 15 residues pruned to eliminate duplicates Z: 16 36.730 2.292 0.797 0.949 1.000 1.000 CA 1.589 16 residues pruned to eliminate duplicates Z: 36 29.427 2.105 0.651 0.581 0.914 0.657 CA 1.448 36 residues pruned to eliminate duplicates Z: 7 10.405 1.826 0.446 0.800 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 6.972 1.647 0.201 0.840 1.000 0.857 CA 0.995 8 residues pruned to eliminate duplicates Z: 7 7.980 1.674 0.512 0.787 1.000 0.833 CB 1.000 Z: 21 29.639 2.128 0.888 0.601 0.950 0.650 CA 1.577 21 residues pruned to eliminate duplicates Z: 12 8.925 1.513 0.297 0.887 1.000 0.636 CB 0.988 Z: 6 3.534 1.581 0.836 0.439 0.600 0.600 CB 0.966 Z: 7 8.631 1.827 0.526 0.593 1.000 0.667 CB 1.157 Z: 8 5.822 1.941 -0.225 0.771 1.000 0.714 CB 1.152 6 residues pruned to eliminate duplicates Z: 9 8.498 1.780 0.174 0.810 0.875 0.375 CA 1.254 9 residues pruned to eliminate duplicates Z: 13 6.550 1.851 0.348 0.277 0.833 0.500 CB 1.170 13 residues pruned to eliminate duplicates Z: 35 41.580 2.250 0.878 0.644 0.971 0.676 CA 1.520 35 residues pruned to eliminate duplicates Z: 14 20.190 1.885 0.779 0.879 0.846 0.615 CA 1.431 14 residues pruned to eliminate duplicates Z: 16 41.277 2.119 1.398 0.908 0.933 0.467 CA 1.596 16 residues pruned to eliminate duplicates Z: 7 6.152 1.713 0.994 0.435 0.833 0.500 CB 0.944 Z: 9 6.160 1.530 0.299 0.615 0.875 0.625 CA 1.122 9 residues pruned to eliminate duplicates Z: 9 10.065 1.656 0.327 0.882 1.000 0.625 CA 1.171 9 residues pruned to eliminate duplicates Z: 48 42.790 2.301 0.790 0.559 0.936 0.553 CA 1.528 48 residues pruned to eliminate duplicates Z: 29 27.177 1.942 0.711 0.700 0.929 0.821 CB 1.387 28 residues pruned to eliminate duplicates Z: 6 3.804 1.558 0.152 0.480 1.000 0.600 CA 0.967 Z: 9 5.569 1.765 -0.063 0.595 1.000 0.625 C 1.087 9 residues pruned to eliminate duplicates Z: 8 10.738 1.796 0.915 0.519 0.857 0.857 CA 1.352 6 residues pruned to eliminate duplicates Z: 11 7.713 1.747 0.585 0.651 1.000 0.700 CB 0.766 7 residues pruned to eliminate duplicates Z: 8 11.055 2.011 0.797 0.895 1.000 0.571 CB 0.829 8 residues pruned to eliminate duplicates Z: 10 3.148 1.354 0.468 0.206 0.778 0.444 CB 0.961 Z: 9 7.440 1.669 0.049 0.897 1.000 1.000 CA 1.075 9 residues pruned to eliminate duplicates Z: 10 4.737 1.575 0.418 0.304 0.889 0.444 CA 0.989 Z: 58 29.213 1.903 0.589 0.599 0.895 0.596 CB 1.302 58 residues pruned to eliminate duplicates Z: 49 46.884 2.292 0.878 0.557 0.958 0.667 CA 1.553 49 residues pruned to eliminate duplicates Z: 6 2.924 1.713 -0.118 0.475 0.800 0.800 CB 1.110 Z: 7 7.753 1.621 0.493 0.617 0.833 0.667 CA 1.404 7 residues pruned to eliminate duplicates Z: 11 19.181 1.925 0.667 0.857 1.000 0.500 CB 1.393 11 residues pruned to eliminate duplicates Z: 8 2.322 1.390 0.072 0.239 0.714 0.429 C 1.115 8 residues pruned to eliminate duplicates Z: 37 25.804 1.984 0.580 0.574 0.944 0.667 CA 1.352 37 residues pruned to eliminate duplicates Z: 7 4.529 1.694 0.649 0.578 0.833 0.667 N 0.737 Z: 12 22.037 2.047 0.556 0.920 1.000 0.455 N 1.470 12 residues pruned to eliminate duplicates Z: 13 15.107 1.984 0.244 0.906 1.000 0.583 CA 1.256 13 residues pruned to eliminate duplicates Z: 20 8.165 1.538 0.415 0.388 0.789 0.579 CB 1.229 20 residues pruned to eliminate duplicates Z: 10 8.729 1.537 0.298 0.876 1.000 1.000 CB 1.059 10 residues pruned to eliminate duplicates Z: 15 24.380 1.901 0.919 0.886 1.000 0.571 CB 1.289 15 residues pruned to eliminate duplicates Z: 7 3.434 1.672 -0.121 0.570 0.833 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 23 24.477 1.831 0.914 0.723 0.955 0.682 CA 1.275 23 residues pruned to eliminate duplicates Z: 10 14.110 1.728 0.770 0.747 1.000 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 49 38.399 2.124 0.639 0.611 0.958 0.646 CA 1.495 49 residues pruned to eliminate duplicates Z: 12 10.200 1.832 0.463 0.541 0.909 0.545 CA 1.213 12 residues pruned to eliminate duplicates Z: 48 34.490 2.152 0.772 0.500 0.915 0.596 CA 1.441 48 residues pruned to eliminate duplicates Z: 30 26.867 1.951 0.728 0.684 0.931 0.759 CB 1.342 29 residues pruned to eliminate duplicates Z: 17 31.907 1.986 0.924 0.918 1.000 0.375 CA 1.472 17 residues pruned to eliminate duplicates Z: 17 24.513 2.028 0.853 0.878 0.938 0.625 CA 1.262 17 residues pruned to eliminate duplicates Z: 15 24.157 2.155 0.932 0.667 1.000 0.786 CB 1.329 17 residues pruned to eliminate duplicates Z: 50 40.025 1.910 0.930 0.731 0.959 0.449 CB 1.314 80 residues pruned to eliminate duplicates Z: 8 7.448 1.749 -0.002 0.733 1.000 0.714 O 1.308 8 residues pruned to eliminate duplicates Z: 58 38.134 1.946 0.785 0.697 0.930 0.649 CB 1.306 58 residues pruned to eliminate duplicates Z: 45 18.531 1.855 0.296 0.563 0.886 0.636 CB 1.234 81 residues pruned to eliminate duplicates Z: 19 21.146 1.986 0.374 0.879 1.000 0.889 CA 1.325 19 residues pruned to eliminate duplicates 9 1.776 1.364 -0.022 0.256 0.750 0.375 CA 0.830 ? Z: 51 38.862 2.223 0.732 0.516 0.940 0.640 CA 1.495 51 residues pruned to eliminate duplicates 6 1.862 1.309 0.270 0.578 0.800 0.600 CB 0.580 ? Z: 9 7.156 1.574 0.264 0.828 0.875 0.500 CB 1.095 Z: 21 31.096 2.155 1.047 0.575 0.950 0.700 CA 1.544 21 residues pruned to eliminate duplicates Z: 9 4.466 1.766 0.393 0.302 1.000 0.500 CB 0.800 Z: 13 17.783 2.060 0.963 0.586 0.917 0.583 CA 1.275 Z: 10 4.813 1.749 -0.056 0.526 0.778 0.556 CB 1.217 10 residues pruned to eliminate duplicates Z: 21 38.009 2.247 1.085 0.628 1.000 0.550 CA 1.608 21 residues pruned to eliminate duplicates Z: 8 7.878 1.486 0.690 0.878 0.857 0.571 CB 1.003 9 residues pruned to eliminate duplicates Z: 8 5.451 1.825 -0.243 0.732 1.000 0.857 C 1.210 7 residues pruned to eliminate duplicates Z: 13 15.823 2.018 0.368 0.917 1.000 0.917 CA 1.167 13 residues pruned to eliminate duplicates Z: 56 40.488 2.093 0.786 0.553 0.873 0.436 CA 1.589 69 residues pruned to eliminate duplicates Z: 17 25.639 2.047 0.606 0.931 1.000 0.750 CA 1.362 17 residues pruned to eliminate duplicates Z: 21 21.379 2.041 0.861 0.594 1.000 0.600 CB 1.151 21 residues pruned to eliminate duplicates Z: 28 20.201 1.925 0.408 0.690 1.000 0.815 CA 1.206 28 residues pruned to eliminate duplicates Z: 12 11.319 1.637 0.635 0.701 0.909 0.455 CB 1.168 7 residues pruned to eliminate duplicates Z: 62 38.663 2.073 0.713 0.527 0.869 0.525 CA 1.562 62 residues pruned to eliminate duplicates Z: 6 2.993 1.754 -0.262 0.786 1.000 0.800 O 0.804 Z: 16 20.516 1.854 0.829 0.861 1.000 0.867 CA 1.148 Z: 8 10.116 1.655 0.732 0.616 1.000 0.714 N 1.195 8 residues pruned to eliminate duplicates Z: 11 2.703 1.536 0.277 0.376 0.800 0.500 CB 0.622 Z: 6 7.045 1.780 0.253 0.758 1.000 0.800 CA 1.124 6 residues pruned to eliminate duplicates Z: 10 7.827 1.546 0.084 0.847 1.000 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 7 9.330 1.880 0.444 0.691 1.000 0.500 CA 1.178 7 residues pruned to eliminate duplicates Z: 17 28.549 2.021 0.989 0.928 0.812 0.250 CB 1.530 17 residues pruned to eliminate duplicates Z: 12 10.655 1.632 0.497 0.601 0.909 0.727 N 1.314 12 residues pruned to eliminate duplicates Z: 18 17.755 1.945 0.649 0.604 1.000 0.706 CB 1.217 18 residues pruned to eliminate duplicates Z: 27 23.699 2.009 0.619 0.567 0.923 0.615 CA 1.451 27 residues pruned to eliminate duplicates Z: 7 7.141 1.495 0.907 0.551 0.833 0.667 CA 1.167 7 residues pruned to eliminate duplicates Z: 52 40.390 2.213 0.679 0.569 0.902 0.686 CA 1.579 52 residues pruned to eliminate duplicates Z: 6 3.598 1.416 0.624 0.656 0.800 0.600 O 0.757 Z: 14 46.130 2.422 1.239 0.935 0.923 0.462 CA 1.781 14 residues pruned to eliminate duplicates Z: 10 5.926 1.506 0.297 0.581 1.000 0.778 CB 0.935 Z: 32 24.886 2.083 0.478 0.604 0.871 0.645 CA 1.509 32 residues pruned to eliminate duplicates Z: 72 39.637 1.997 0.659 0.551 0.930 0.606 CB 1.453 66 residues pruned to eliminate duplicates Z: 11 7.406 1.541 0.095 0.891 1.000 0.900 CB 0.998 11 residues pruned to eliminate duplicates Z: 24 31.032 2.082 0.676 0.627 1.000 0.696 CA 1.645 24 residues pruned to eliminate duplicates Z: 13 8.083 1.387 0.410 0.897 1.000 0.583 CB 0.854 11 residues pruned to eliminate duplicates Z: 16 19.462 1.873 0.555 0.848 0.933 0.667 CA 1.372 16 residues pruned to eliminate duplicates Z: 7 6.870 1.653 0.712 0.814 1.000 0.833 CB 0.754 Z: 8 5.021 1.629 0.488 0.484 0.714 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 27 21.260 2.081 0.856 0.391 0.885 0.500 CA 1.369 25 residues pruned to eliminate duplicates Z: 61 36.028 2.083 0.646 0.529 0.867 0.650 CA 1.521 61 residues pruned to eliminate duplicates Z: 13 9.122 1.602 0.683 0.519 1.000 0.583 CB 0.959 13 residues pruned to eliminate duplicates Z: 11 7.860 1.525 0.238 0.885 1.000 0.900 CA 0.951 11 residues pruned to eliminate duplicates Z: 7 4.571 1.355 0.559 0.397 1.000 0.500 CB 0.985 Using tripeptides from previous cycle as seeds Z: 7 3.857 1.238 0.705 0.379 1.000 0.667 CA 0.848 7 residues pruned to eliminate duplicates Z: 9 7.756 1.689 0.740 0.568 0.750 0.625 N 1.165 9 residues pruned to eliminate duplicates Z: 9 6.939 1.696 0.522 0.585 0.750 0.625 N 1.168 9 residues pruned to eliminate duplicates Z: 8 8.233 1.794 0.562 0.714 0.857 0.857 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 4.192 1.407 0.600 0.387 1.000 0.400 CA 0.939 7 residues pruned to eliminate duplicates Z: 12 10.735 1.788 0.823 0.567 0.909 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 21 20.531 2.151 0.871 0.543 0.900 0.650 CB 1.216 21 residues pruned to eliminate duplicates Z: 21 21.275 2.143 0.750 0.578 0.950 0.650 CB 1.239 21 residues pruned to eliminate duplicates Z: 19 23.091 2.161 0.833 0.528 1.000 0.667 CB 1.337 19 residues pruned to eliminate duplicates Z: 8 17.015 2.105 0.759 0.868 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 23 23.289 2.176 0.883 0.539 0.864 0.636 CB 1.351 23 residues pruned to eliminate duplicates Z: 8 16.448 2.049 0.869 0.875 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 22 27.185 2.153 0.919 0.589 1.000 0.619 CA 1.318 22 residues pruned to eliminate duplicates Z: 11 16.259 2.032 0.618 0.683 1.000 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 25 22.270 2.095 0.761 0.504 1.000 0.458 CB 1.227 25 residues pruned to eliminate duplicates Z: 20 20.125 2.049 0.885 0.509 1.000 0.632 CB 1.184 20 residues pruned to eliminate duplicates Z: 21 16.766 1.981 0.860 0.506 0.900 0.700 CB 1.123 21 residues pruned to eliminate duplicates Z: 21 26.452 2.157 0.846 0.596 1.000 0.650 CB 1.356 21 residues pruned to eliminate duplicates Z: 25 24.460 2.080 0.945 0.547 0.958 0.500 CB 1.230 25 residues pruned to eliminate duplicates Z: 6 4.362 1.887 0.392 0.396 0.800 0.400 CB 1.037 6 residues pruned to eliminate duplicates Z: 13 10.777 1.752 0.651 0.428 0.917 0.667 CA 1.265 9 residues pruned to eliminate duplicates Z: 6 2.451 1.337 0.747 0.469 1.000 0.600 CA 0.484 6 residues pruned to eliminate duplicates Z: 57 34.930 2.102 0.519 0.558 0.946 0.643 CA 1.460 57 residues pruned to eliminate duplicates Z: 39 17.301 1.778 0.603 0.470 0.868 0.526 CB 1.169 30 residues pruned to eliminate duplicates Z: 7 2.964 1.487 0.397 0.363 0.833 0.667 CA 0.809 7 residues pruned to eliminate duplicates Z: 26 16.538 1.965 0.703 0.447 0.800 0.600 CB 1.305 26 residues pruned to eliminate duplicates Z: 45 22.144 2.027 0.673 0.451 0.841 0.455 CB 1.231 45 residues pruned to eliminate duplicates Z: 17 15.742 2.071 0.707 0.465 0.812 0.562 CB 1.420 17 residues pruned to eliminate duplicates Z: 30 15.590 1.917 0.408 0.490 0.793 0.483 CA 1.366 30 residues pruned to eliminate duplicates Z: 20 11.011 1.940 0.399 0.464 0.789 0.579 CB 1.223 20 residues pruned to eliminate duplicates Z: 36 17.724 1.885 0.538 0.467 0.857 0.543 CB 1.247 36 residues pruned to eliminate duplicates Z: 23 14.630 1.918 0.603 0.516 0.773 0.500 CB 1.292 23 residues pruned to eliminate duplicates Z: 39 27.287 1.976 0.423 0.657 0.974 0.763 CA 1.397 39 residues pruned to eliminate duplicates Z: 40 28.803 1.997 0.495 0.643 0.974 0.744 CB 1.387 40 residues pruned to eliminate duplicates Z: 41 24.031 1.938 0.443 0.596 0.950 0.725 CB 1.304 41 residues pruned to eliminate duplicates Z: 27 23.540 1.975 0.510 0.670 1.000 0.769 CB 1.323 27 residues pruned to eliminate duplicates Z: 19 14.330 1.965 0.229 0.653 1.000 0.944 CA 1.213 19 residues pruned to eliminate duplicates Z: 28 21.391 1.927 0.580 0.670 0.926 0.778 CA 1.249 28 residues pruned to eliminate duplicates Z: 28 19.640 1.946 0.504 0.683 0.926 0.778 CA 1.179 28 residues pruned to eliminate duplicates Z: 46 25.317 1.923 0.468 0.655 0.911 0.667 CB 1.269 46 residues pruned to eliminate duplicates Z: 27 23.489 1.910 0.466 0.719 1.000 0.769 CB 1.350 27 residues pruned to eliminate duplicates Z: 27 21.397 1.974 0.419 0.716 0.962 0.731 CA 1.282 27 residues pruned to eliminate duplicates Z: 30 20.859 1.929 0.428 0.718 0.897 0.724 CA 1.288 30 residues pruned to eliminate duplicates Z: 60 31.847 1.914 0.679 0.606 0.898 0.678 CB 1.298 60 residues pruned to eliminate duplicates Z: 22 18.940 1.963 0.344 0.768 0.952 0.619 CA 1.297 22 residues pruned to eliminate duplicates Z: 27 23.072 1.948 0.480 0.733 1.000 0.692 CA 1.273 27 residues pruned to eliminate duplicates Z: 26 23.608 1.989 0.537 0.720 1.000 0.800 CA 1.265 26 residues pruned to eliminate duplicates Z: 49 30.893 1.935 0.530 0.727 0.958 0.750 CA 1.281 49 residues pruned to eliminate duplicates Z: 58 37.255 1.954 0.618 0.678 0.982 0.737 CB 1.349 58 residues pruned to eliminate duplicates Z: 58 34.284 1.931 0.649 0.678 0.965 0.596 CB 1.254 58 residues pruned to eliminate duplicates Z: 28 25.701 1.955 0.528 0.718 1.000 0.593 CA 1.359 28 residues pruned to eliminate duplicates Z: 63 35.176 1.944 0.680 0.625 0.935 0.613 CB 1.300 63 residues pruned to eliminate duplicates Z: 37 25.878 1.896 0.474 0.643 1.000 0.639 CA 1.350 37 residues pruned to eliminate duplicates Z: 33 23.826 1.939 0.561 0.665 0.938 0.594 CB 1.274 33 residues pruned to eliminate duplicates Z: 27 24.530 1.969 0.579 0.731 1.000 0.538 CA 1.257 27 residues pruned to eliminate duplicates Z: 28 23.900 1.954 0.606 0.680 0.926 0.630 CA 1.341 28 residues pruned to eliminate duplicates Z: 26 28.603 2.007 0.694 0.723 1.000 0.720 CB 1.376 26 residues pruned to eliminate duplicates Z: 51 34.956 1.913 0.671 0.693 0.960 0.600 CA 1.350 51 residues pruned to eliminate duplicates Z: 56 38.787 1.968 0.688 0.694 0.964 0.673 CA 1.369 56 residues pruned to eliminate duplicates Z: 57 35.676 1.926 0.668 0.683 0.929 0.732 CA 1.351 57 residues pruned to eliminate duplicates Z: 28 21.188 1.933 0.451 0.679 0.963 0.630 CB 1.280 28 residues pruned to eliminate duplicates Z: 50 41.462 2.135 0.660 0.626 0.959 0.510 CA 1.547 50 residues pruned to eliminate duplicates Z: 55 38.362 2.008 0.740 0.589 0.907 0.519 CA 1.512 55 residues pruned to eliminate duplicates Z: 51 42.787 2.134 0.702 0.630 0.960 0.620 CA 1.536 51 residues pruned to eliminate duplicates Z: 38 42.425 2.314 0.814 0.610 0.946 0.676 CA 1.583 38 residues pruned to eliminate duplicates Z: 104 54.279 2.129 0.790 0.551 0.874 0.583 CB 1.527 104 residues pruned to eliminate duplicates Z: 76 50.410 2.176 0.692 0.585 0.960 0.573 CA 1.518 76 residues pruned to eliminate duplicates Z: 81 50.169 2.165 0.775 0.582 0.925 0.588 CA 1.458 81 residues pruned to eliminate duplicates Z: 34 32.025 2.219 0.733 0.495 0.909 0.636 CA 1.602 34 residues pruned to eliminate duplicates Z: 67 41.005 2.122 0.637 0.595 0.939 0.591 CA 1.413 67 residues pruned to eliminate duplicates Z: 77 47.736 2.140 0.752 0.586 0.934 0.539 CA 1.440 77 residues pruned to eliminate duplicates Z: 48 41.626 2.294 0.882 0.540 0.872 0.617 CA 1.550 48 residues pruned to eliminate duplicates Z: 80 44.104 2.118 0.656 0.576 0.899 0.608 CA 1.463 80 residues pruned to eliminate duplicates Z: 64 42.284 2.011 0.725 0.589 0.937 0.540 CB 1.507 64 residues pruned to eliminate duplicates Z: 73 50.559 2.222 0.876 0.504 0.944 0.542 CA 1.507 74 residues pruned to eliminate duplicates Z: 15 36.099 2.412 0.840 0.919 0.929 0.643 CA 1.650 15 residues pruned to eliminate duplicates Z: 42 36.154 2.227 0.731 0.547 0.902 0.561 CA 1.550 42 residues pruned to eliminate duplicates Z: 76 49.880 2.173 0.789 0.583 0.920 0.653 CA 1.488 76 residues pruned to eliminate duplicates Z: 46 47.007 2.299 0.958 0.585 0.911 0.667 CA 1.575 46 residues pruned to eliminate duplicates Z: 79 48.202 2.094 0.799 0.590 0.897 0.590 CB 1.481 79 residues pruned to eliminate duplicates Z: 69 48.461 2.102 0.766 0.598 0.956 0.515 CA 1.508 69 residues pruned to eliminate duplicates Z: 55 48.022 2.241 0.945 0.540 0.926 0.500 CA 1.557 55 residues pruned to eliminate duplicates Z: 27 40.043 2.275 0.910 0.593 0.962 0.385 CA 1.719 27 residues pruned to eliminate duplicates Z: 40 40.623 2.277 0.885 0.560 0.897 0.564 CA 1.593 40 residues pruned to eliminate duplicates Z: 40 36.094 2.241 0.903 0.537 0.872 0.462 CA 1.499 40 residues pruned to eliminate duplicates Z: 29 29.110 2.165 0.883 0.572 0.893 0.464 CA 1.409 29 residues pruned to eliminate duplicates Z: 43 36.460 2.239 0.727 0.550 0.929 0.548 CA 1.493 43 residues pruned to eliminate duplicates Z: 68 44.087 2.131 0.755 0.572 0.940 0.582 CA 1.429 68 residues pruned to eliminate duplicates Z: 51 46.186 2.268 0.975 0.549 0.920 0.540 CA 1.511 51 residues pruned to eliminate duplicates Z: 49 46.710 2.276 0.968 0.552 0.938 0.583 CA 1.525 49 residues pruned to eliminate duplicates Z: 47 34.737 2.216 0.805 0.507 0.870 0.587 CA 1.462 46 residues pruned to eliminate duplicates Z: 6 3.632 1.614 0.645 0.310 0.600 0.400 CA 1.260 6 residues pruned to eliminate duplicates Z: 50 44.925 2.296 0.927 0.515 0.918 0.612 CA 1.557 50 residues pruned to eliminate duplicates Z: 43 45.394 2.241 1.004 0.545 0.952 0.571 CA 1.568 43 residues pruned to eliminate duplicates Z: 50 48.407 2.323 1.011 0.532 0.918 0.571 CA 1.562 50 residues pruned to eliminate duplicates Z: 16 14.855 2.195 0.863 0.386 0.933 0.467 CA 1.134 16 residues pruned to eliminate duplicates Z: 24 25.451 2.213 1.029 0.460 0.913 0.522 CB 1.348 24 residues pruned to eliminate duplicates Z: 27 27.815 2.247 0.839 0.459 0.923 0.615 CB 1.491 27 residues pruned to eliminate duplicates Z: 76 50.974 2.191 0.837 0.584 0.933 0.613 CA 1.445 76 residues pruned to eliminate duplicates Z: 20 22.031 2.250 0.929 0.458 0.947 0.421 CB 1.283 20 residues pruned to eliminate duplicates Z: 20 19.240 2.204 0.870 0.417 0.842 0.421 CA 1.387 20 residues pruned to eliminate duplicates Z: 26 26.259 2.189 0.967 0.451 0.880 0.480 CA 1.457 26 residues pruned to eliminate duplicates Z: 83 45.515 2.080 0.775 0.528 0.939 0.524 CA 1.410 83 residues pruned to eliminate duplicates Z: 84 53.021 2.157 0.822 0.595 0.904 0.639 CA 1.496 84 residues pruned to eliminate duplicates Z: 26 26.797 2.223 0.910 0.456 0.880 0.520 CA 1.500 26 residues pruned to eliminate duplicates Z: 40 34.814 2.208 0.871 0.483 0.923 0.615 CA 1.486 49 residues pruned to eliminate duplicates Z: 8 6.075 1.813 0.861 0.533 0.571 0.571 CA 1.153 8 residues pruned to eliminate duplicates Z: 66 48.301 2.246 0.923 0.522 0.877 0.600 CA 1.548 66 residues pruned to eliminate duplicates Z: 75 48.760 2.226 0.736 0.541 0.932 0.703 CA 1.511 75 residues pruned to eliminate duplicates Z: 7 4.883 1.684 0.259 0.504 0.833 0.333 CA 1.124 7 residues pruned to eliminate duplicates Z: 57 43.299 2.197 0.651 0.571 0.929 0.643 CA 1.605 57 residues pruned to eliminate duplicates Z: 61 41.088 2.108 0.624 0.564 0.950 0.633 CA 1.534 61 residues pruned to eliminate duplicates Z: 63 36.313 2.137 0.562 0.539 0.887 0.677 CA 1.499 63 residues pruned to eliminate duplicates Z: 60 43.302 2.160 0.687 0.586 0.915 0.678 CA 1.556 60 residues pruned to eliminate duplicates Z: 47 34.096 2.147 0.563 0.556 0.891 0.500 CA 1.592 47 residues pruned to eliminate duplicates Z: 36 33.971 2.183 0.625 0.586 0.886 0.600 CA 1.683 36 residues pruned to eliminate duplicates Z: 21 24.083 2.237 0.633 0.545 0.850 0.700 CA 1.660 21 residues pruned to eliminate duplicates Z: 49 36.584 2.107 0.641 0.541 0.875 0.521 CA 1.678 49 residues pruned to eliminate duplicates Z: 53 36.001 2.202 0.591 0.558 0.904 0.654 CA 1.490 53 residues pruned to eliminate duplicates Z: 61 44.219 2.138 0.638 0.562 0.967 0.717 CA 1.588 61 residues pruned to eliminate duplicates Z: 36 33.765 2.189 0.526 0.574 0.971 0.571 CA 1.637 36 residues pruned to eliminate duplicates Z: 29 21.430 2.061 0.631 0.504 0.821 0.571 CA 1.461 29 residues pruned to eliminate duplicates Z: 53 38.911 2.164 0.683 0.582 0.885 0.615 CA 1.547 53 residues pruned to eliminate duplicates Z: 36 32.736 2.193 0.733 0.578 0.857 0.600 CA 1.576 36 residues pruned to eliminate duplicates Z: 38 31.368 2.113 0.768 0.548 0.838 0.459 CA 1.571 38 residues pruned to eliminate duplicates Z: 24 27.077 2.110 0.705 0.575 0.870 0.522 N 1.679 24 residues pruned to eliminate duplicates Z: 37 30.060 2.123 0.581 0.568 0.917 0.500 CA 1.525 37 residues pruned to eliminate duplicates Z: 25 24.787 2.141 0.660 0.549 0.833 0.583 CA 1.629 25 residues pruned to eliminate duplicates Z: 37 33.082 2.141 0.784 0.552 0.889 0.500 CA 1.544 37 residues pruned to eliminate duplicates Z: 23 23.526 2.122 0.539 0.589 0.909 0.636 CA 1.552 23 residues pruned to eliminate duplicates Z: 31 29.057 2.193 0.686 0.534 0.900 0.633 CA 1.542 31 residues pruned to eliminate duplicates Z: 37 30.707 2.098 0.666 0.571 0.944 0.583 CA 1.448 37 residues pruned to eliminate duplicates Z: 25 25.198 2.122 0.585 0.543 0.917 0.625 CB 1.600 25 residues pruned to eliminate duplicates Z: 39 35.803 2.191 0.703 0.539 0.947 0.474 CA 1.581 39 residues pruned to eliminate duplicates Z: 32 28.511 2.159 0.683 0.473 0.968 0.516 CA 1.497 32 residues pruned to eliminate duplicates Z: 37 29.815 2.138 0.684 0.555 0.889 0.528 CA 1.472 37 residues pruned to eliminate duplicates Z: 49 30.936 2.065 0.619 0.519 0.812 0.500 CA 1.613 49 residues pruned to eliminate duplicates Z: 36 31.372 2.146 0.600 0.577 0.943 0.571 CA 1.520 36 residues pruned to eliminate duplicates Z: 35 36.107 2.202 0.735 0.614 0.941 0.529 CA 1.545 35 residues pruned to eliminate duplicates Z: 24 32.267 2.165 0.888 0.590 0.957 0.435 CA 1.579 24 residues pruned to eliminate duplicates Z: 60 40.298 2.150 0.610 0.551 0.915 0.712 CA 1.576 60 residues pruned to eliminate duplicates Z: 35 31.387 2.208 0.622 0.593 0.912 0.647 CA 1.508 35 residues pruned to eliminate duplicates Z: 36 35.608 2.143 0.668 0.613 1.000 0.629 CA 1.514 36 residues pruned to eliminate duplicates Z: 61 40.211 2.142 0.626 0.549 0.917 0.600 CA 1.550 61 residues pruned to eliminate duplicates Z: 32 33.946 2.136 0.913 0.510 0.935 0.581 CA 1.580 32 residues pruned to eliminate duplicates Z: 35 37.160 2.214 0.710 0.605 0.971 0.588 CA 1.569 35 residues pruned to eliminate duplicates Z: 36 39.334 2.191 0.857 0.586 0.971 0.571 CA 1.549 36 residues pruned to eliminate duplicates Z: 34 37.300 2.225 0.769 0.610 0.970 0.727 CA 1.533 34 residues pruned to eliminate duplicates Z: 13 12.612 2.065 0.286 0.742 0.917 0.833 CA 1.204 13 residues pruned to eliminate duplicates Z: 36 35.644 2.169 0.794 0.586 0.914 0.600 CA 1.559 36 residues pruned to eliminate duplicates Z: 42 33.738 2.049 0.759 0.535 0.976 0.537 CA 1.448 42 residues pruned to eliminate duplicates Z: 60 41.624 2.132 0.688 0.572 0.881 0.695 CA 1.593 60 residues pruned to eliminate duplicates Z: 35 31.732 2.161 0.679 0.599 0.912 0.676 CA 1.497 35 residues pruned to eliminate duplicates Z: 53 41.458 2.175 0.740 0.576 0.923 0.615 CA 1.528 53 residues pruned to eliminate duplicates Z: 13 16.457 2.100 0.512 0.646 0.917 0.750 CB 1.424 13 residues pruned to eliminate duplicates Z: 62 41.366 2.107 0.742 0.504 0.918 0.541 CA 1.565 62 residues pruned to eliminate duplicates Z: 37 35.442 2.091 0.837 0.601 0.917 0.528 CA 1.523 37 residues pruned to eliminate duplicates Z: 37 34.767 2.131 0.767 0.591 0.944 0.500 CA 1.494 37 residues pruned to eliminate duplicates Z: 34 29.056 2.042 0.846 0.540 0.848 0.545 CA 1.520 34 residues pruned to eliminate duplicates Z: 57 47.080 2.194 0.834 0.593 0.893 0.518 CA 1.602 57 residues pruned to eliminate duplicates Z: 32 33.824 2.104 0.972 0.541 0.935 0.677 CA 1.503 32 residues pruned to eliminate duplicates Z: 23 32.261 2.130 1.038 0.577 0.909 0.591 CA 1.618 23 residues pruned to eliminate duplicates Z: 44 45.419 2.210 0.901 0.592 0.930 0.605 CA 1.623 44 residues pruned to eliminate duplicates Z: 46 43.023 2.141 0.928 0.556 0.933 0.644 CA 1.578 46 residues pruned to eliminate duplicates Z: 58 48.420 2.144 0.910 0.577 0.930 0.561 CA 1.564 58 residues pruned to eliminate duplicates Z: 22 27.270 2.125 1.037 0.531 0.905 0.524 CA 1.474 22 residues pruned to eliminate duplicates Z: 22 31.881 2.172 1.123 0.569 0.952 0.714 CA 1.482 22 residues pruned to eliminate duplicates Z: 22 31.069 2.111 1.177 0.605 0.905 0.714 CA 1.476 22 residues pruned to eliminate duplicates Z: 48 40.177 2.071 0.902 0.547 0.979 0.596 CA 1.452 48 residues pruned to eliminate duplicates Z: 31 32.912 2.146 0.973 0.507 0.900 0.633 CA 1.566 31 residues pruned to eliminate duplicates Z: 44 46.447 2.170 0.998 0.589 0.930 0.698 CA 1.613 44 residues pruned to eliminate duplicates Z: 21 31.369 2.225 1.080 0.579 0.950 0.700 CA 1.478 21 residues pruned to eliminate duplicates Z: 57 48.844 2.193 0.923 0.585 0.929 0.625 CA 1.536 57 residues pruned to eliminate duplicates Z: 43 47.975 2.213 1.023 0.620 0.929 0.571 CA 1.590 43 residues pruned to eliminate duplicates Z: 21 32.729 2.239 0.985 0.551 1.000 0.700 CA 1.567 21 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 6 D: 16 E: 14 F: 20 G: 10 H: 148 CC for partial structure against native data = 32.53 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.443, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.780 for dens.mod. cycle 10 TimeTaking 113.8