++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:54:05 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-noncs/1vqz-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.ins Phases from ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.phi Native data from ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.hkl Listing output to ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.lst Phases output to ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.phs Poly-Ala trace output to ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 25667 Reflections read from file ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.phi 25667 Reflections read from file ./1vqz-2.0-parrot-noncs/1vqz-2.0-parrot-noncs.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 = 0.278, Contrast = 0.097, Connect. = 0.580 for dens.mod. cycle 1 = 0.290, Contrast = 0.238, Connect. = 0.599 for dens.mod. cycle 2 = 0.298, Contrast = 0.398, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.482, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.753 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.598, Connect. = 0.772 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1735 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 366 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.641 1.995 0.534 0.874 1.000 0.933 CA 1.389 B: 14 39.476 2.183 1.147 0.922 1.000 0.615 CA 1.643 15 residues pruned to eliminate duplicates C: 14 37.332 2.193 1.126 0.922 1.000 0.692 CA 1.562 14 residues pruned to eliminate duplicates D: 14 22.897 1.852 0.854 0.915 1.000 0.615 CB 1.307 E: 16 24.178 2.132 0.454 0.853 1.000 0.800 CA 1.489 15 residues pruned to eliminate duplicates F: 7 14.468 2.134 0.256 0.879 1.000 0.833 CB 1.597 7 residues pruned to eliminate duplicates G: 7 11.875 1.725 0.865 0.802 0.833 0.833 CA 1.388 H: 16 22.647 1.904 0.890 0.936 1.000 0.733 CB 1.132 13 residues pruned to eliminate duplicates I: 10 16.498 2.015 0.524 0.902 1.000 0.889 CB 1.277 J: 10 13.274 1.707 0.355 0.867 1.000 0.889 CA 1.400 K: 7 14.324 1.904 0.938 0.840 0.833 0.667 CB 1.420 7 residues pruned to eliminate duplicates L: 7 13.688 1.756 0.801 0.881 1.000 0.667 CB 1.280 6 residues pruned to eliminate duplicates M: 14 40.520 2.169 1.307 0.925 1.000 0.615 CB 1.576 16 residues pruned to eliminate duplicates N: 12 10.142 1.336 0.881 0.714 0.909 0.636 CB 1.103 O: 15 29.198 1.982 0.871 0.945 1.000 0.929 CA 1.456 16 residues pruned to eliminate duplicates P: 21 22.735 1.946 1.018 0.543 0.900 0.700 CB 1.379 Q: 7 16.873 1.975 0.733 0.836 1.000 0.833 CA 1.507 7 residues pruned to eliminate duplicates R: 19 27.569 1.879 0.874 0.895 1.000 0.722 CA 1.323 16 residues pruned to eliminate duplicates S: 16 21.281 1.861 0.630 0.922 1.000 0.600 CA 1.274 T: 10 15.962 2.041 0.361 0.924 1.000 1.000 CA 1.344 10 residues pruned to eliminate duplicates U: 9 19.774 1.965 0.973 0.886 1.000 0.625 CA 1.301 9 residues pruned to eliminate duplicates V: 14 17.266 1.762 0.757 0.902 0.923 0.462 CB 1.195 W: 18 19.715 1.688 0.782 0.907 1.000 0.647 CB 1.130 16 residues pruned to eliminate duplicates X: 11 13.526 1.894 0.685 0.802 0.800 0.500 CA 1.287 11 residues pruned to eliminate duplicates Y: 16 25.904 2.124 0.586 0.884 1.000 0.867 CA 1.434 15 residues pruned to eliminate duplicates Z: 19 17.717 1.828 0.747 0.836 0.889 0.833 CB 1.102 19 residues pruned to eliminate duplicates Z: 17 19.248 1.857 0.536 0.943 1.000 0.812 CA 1.169 17 residues pruned to eliminate duplicates Z: 7 7.254 1.571 0.244 0.831 1.000 0.833 CA 1.139 Z: 35 27.802 1.932 0.802 0.620 0.912 0.618 CB 1.342 22 residues pruned to eliminate duplicates Z: 16 16.225 1.840 0.841 0.519 0.867 0.667 CB 1.400 Z: 16 29.210 2.086 1.012 0.865 0.867 0.400 CA 1.519 16 residues pruned to eliminate duplicates Z: 8 8.301 1.602 0.606 0.575 1.000 0.714 CA 1.135 Z: 27 18.233 1.805 0.979 0.479 0.923 0.731 CB 1.108 22 residues pruned to eliminate duplicates Z: 14 18.130 1.707 0.696 0.880 1.000 0.538 CA 1.259 13 residues pruned to eliminate duplicates Z: 7 9.819 1.579 1.289 0.744 0.833 0.167 C 1.070 7 residues pruned to eliminate duplicates Z: 16 22.489 2.070 0.532 0.882 0.933 0.667 CA 1.420 16 residues pruned to eliminate duplicates Z: 9 7.516 1.780 0.552 0.452 0.875 0.625 CA 1.155 Z: 39 20.723 1.959 0.888 0.469 0.842 0.605 CB 1.114 7 residues pruned to eliminate duplicates Z: 18 24.253 1.796 0.817 0.920 1.000 0.706 CA 1.269 18 residues pruned to eliminate duplicates Z: 28 19.296 1.944 1.084 0.361 0.926 0.519 CB 1.150 18 residues pruned to eliminate duplicates Z: 9 21.437 2.057 0.959 0.907 1.000 0.250 CB 1.337 9 residues pruned to eliminate duplicates Z: 16 19.114 1.846 0.654 0.900 0.933 0.600 CB 1.237 17 residues pruned to eliminate duplicates Z: 27 15.680 1.845 0.750 0.478 0.923 0.615 CB 1.056 27 residues pruned to eliminate duplicates Z: 11 15.935 1.840 0.927 0.786 0.900 0.500 CA 1.228 11 residues pruned to eliminate duplicates Z: 24 21.540 1.843 0.899 0.514 0.957 0.652 CA 1.323 24 residues pruned to eliminate duplicates Z: 7 8.060 1.683 0.350 0.673 1.000 0.833 CB 1.234 8 residues pruned to eliminate duplicates Z: 20 6.705 1.725 0.236 0.413 0.947 0.632 CB 0.834 Z: 13 15.407 1.770 0.758 0.846 0.917 0.667 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 15.079 1.752 0.623 0.890 0.917 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 7 6.747 1.753 0.502 0.386 0.833 0.333 N 1.416 7 residues pruned to eliminate duplicates Z: 15 35.186 2.190 1.043 0.937 0.929 0.571 CA 1.575 15 residues pruned to eliminate duplicates Z: 11 18.374 1.903 0.871 0.885 1.000 0.600 CB 1.179 11 residues pruned to eliminate duplicates Z: 20 11.851 1.670 0.582 0.601 0.842 0.474 CB 1.110 20 residues pruned to eliminate duplicates Z: 11 15.782 1.911 0.748 0.901 1.000 0.600 CA 1.066 11 residues pruned to eliminate duplicates Z: 15 24.963 1.967 0.743 0.932 1.000 0.857 CB 1.359 15 residues pruned to eliminate duplicates Z: 13 15.925 1.712 0.682 0.853 0.917 0.583 CB 1.288 13 residues pruned to eliminate duplicates Z: 18 14.783 1.739 0.533 0.685 0.882 0.588 CB 1.285 12 residues pruned to eliminate duplicates Z: 11 3.980 1.562 0.699 0.366 0.700 0.600 CB 0.783 Z: 51 35.477 1.918 0.664 0.710 0.980 0.740 CB 1.326 55 residues pruned to eliminate duplicates Z: 7 9.710 1.632 0.598 0.826 0.833 0.667 C 1.376 7 residues pruned to eliminate duplicates Z: 22 11.833 1.699 0.630 0.556 0.905 0.667 CB 0.976 Z: 13 12.950 1.862 0.528 0.744 0.917 0.750 CB 1.153 13 residues pruned to eliminate duplicates Z: 8 12.329 1.821 1.110 0.890 0.857 0.571 CB 1.018 8 residues pruned to eliminate duplicates Z: 22 29.693 1.988 0.722 0.760 1.000 0.810 CB 1.502 22 residues pruned to eliminate duplicates Z: 54 30.391 1.890 0.823 0.515 0.887 0.604 CB 1.346 53 residues pruned to eliminate duplicates Z: 46 22.677 1.775 0.704 0.510 0.889 0.600 CB 1.245 46 residues pruned to eliminate duplicates Z: 49 37.688 1.912 0.854 0.745 0.938 0.688 CB 1.314 56 residues pruned to eliminate duplicates Z: 6 14.358 2.097 0.602 0.880 1.000 1.000 CB 1.385 6 residues pruned to eliminate duplicates Z: 23 17.090 1.950 0.689 0.543 0.818 0.500 CB 1.296 29 residues pruned to eliminate duplicates Z: 11 6.936 1.680 0.559 0.437 0.800 0.500 N 1.117 Z: 19 15.943 1.915 0.797 0.537 0.889 0.611 CB 1.185 19 residues pruned to eliminate duplicates Z: 11 12.282 1.609 0.793 0.713 0.900 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 10 18.721 1.882 0.612 0.920 1.000 0.778 CA 1.448 10 residues pruned to eliminate duplicates Z: 15 23.528 1.997 0.560 0.936 1.000 1.000 CB 1.406 15 residues pruned to eliminate duplicates Z: 23 20.772 1.633 0.721 0.849 0.955 0.545 CB 1.223 23 residues pruned to eliminate duplicates Z: 17 9.942 1.656 0.722 0.599 0.875 0.625 CB 0.906 18 residues pruned to eliminate duplicates Z: 8 13.670 1.885 0.642 0.708 1.000 0.857 CB 1.382 8 residues pruned to eliminate duplicates Z: 18 10.344 1.925 0.793 0.435 0.882 0.529 CB 0.881 18 residues pruned to eliminate duplicates Z: 10 12.652 1.944 0.448 0.922 1.000 1.000 CA 1.054 10 residues pruned to eliminate duplicates Z: 10 12.683 1.891 0.341 0.833 0.889 0.778 CB 1.407 10 residues pruned to eliminate duplicates Z: 7 4.015 1.435 0.700 0.353 0.833 0.333 CB 0.945 Z: 19 22.225 1.952 0.984 0.619 0.944 0.611 CB 1.280 19 residues pruned to eliminate duplicates Z: 21 10.360 1.700 0.414 0.448 0.900 0.550 CB 1.129 21 residues pruned to eliminate duplicates Z: 7 4.485 1.534 0.100 0.683 0.833 0.667 CA 1.101 7 residues pruned to eliminate duplicates Z: 22 17.693 1.905 0.980 0.557 1.000 0.667 CB 0.969 22 residues pruned to eliminate duplicates Z: 23 15.268 1.815 0.943 0.569 0.909 0.636 CB 0.951 23 residues pruned to eliminate duplicates Z: 7 10.290 1.644 0.839 0.853 1.000 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 19 13.480 1.841 0.707 0.495 1.000 0.611 CB 1.016 19 residues pruned to eliminate duplicates Z: 10 6.306 1.559 0.012 0.751 0.889 0.444 CB 1.198 Z: 11 7.751 1.586 0.502 0.732 0.700 0.400 CB 1.193 11 residues pruned to eliminate duplicates Z: 11 12.639 1.650 0.623 0.844 1.000 0.900 CA 1.111 11 residues pruned to eliminate duplicates Z: 15 9.252 1.629 0.787 0.374 0.857 0.500 CB 1.133 15 residues pruned to eliminate duplicates Z: 14 25.739 2.147 0.665 0.948 1.000 0.923 CA 1.379 14 residues pruned to eliminate duplicates Z: 40 26.704 1.811 0.753 0.617 0.949 0.564 CB 1.271 40 residues pruned to eliminate duplicates Z: 6 8.263 1.639 0.655 0.801 1.000 0.800 CA 1.047 7 residues pruned to eliminate duplicates Z: 13 11.817 1.657 0.415 0.898 1.000 1.000 CA 1.041 13 residues pruned to eliminate duplicates Z: 9 7.203 1.689 0.511 0.394 0.875 0.500 N 1.275 Z: 14 17.885 1.926 0.378 0.905 1.000 0.846 CA 1.331 14 residues pruned to eliminate duplicates Z: 7 6.118 1.642 0.637 0.309 1.000 0.333 CB 1.150 Z: 10 13.129 1.624 0.558 0.849 1.000 0.778 CA 1.282 10 residues pruned to eliminate duplicates Z: 15 23.099 1.896 1.043 0.889 0.929 0.571 CB 1.235 15 residues pruned to eliminate duplicates Z: 33 27.890 2.009 0.790 0.627 0.938 0.688 CA 1.298 35 residues pruned to eliminate duplicates Z: 15 31.303 2.083 0.790 0.894 1.000 0.929 CA 1.609 15 residues pruned to eliminate duplicates Z: 8 3.752 1.415 0.856 0.212 0.714 0.571 N 1.062 Z: 8 4.968 1.648 0.498 0.525 0.714 0.571 CA 1.038 7 residues pruned to eliminate duplicates Z: 18 23.220 1.784 0.871 0.920 0.941 0.588 CB 1.262 18 residues pruned to eliminate duplicates Z: 17 22.380 1.809 0.771 0.945 1.000 0.562 CA 1.209 17 residues pruned to eliminate duplicates Z: 18 23.102 1.805 0.794 0.935 1.000 0.588 CA 1.206 18 residues pruned to eliminate duplicates Z: 14 12.443 1.723 0.711 0.477 0.923 0.615 CB 1.298 14 residues pruned to eliminate duplicates Z: 16 13.613 1.552 0.522 0.902 1.000 0.733 CB 1.062 Z: 7 5.386 1.662 0.501 0.388 0.833 0.667 CA 1.191 6 residues pruned to eliminate duplicates Z: 11 11.032 1.656 0.467 0.871 1.000 0.800 CA 1.047 11 residues pruned to eliminate duplicates Z: 70 29.802 1.870 0.715 0.535 0.841 0.652 CB 1.286 70 residues pruned to eliminate duplicates Z: 23 32.979 2.139 0.985 0.659 1.000 0.682 CA 1.429 25 residues pruned to eliminate duplicates Z: 8 6.393 1.629 0.721 0.350 0.857 0.286 CB 1.183 Z: 39 24.025 1.865 0.821 0.547 0.842 0.579 CB 1.301 39 residues pruned to eliminate duplicates Z: 7 13.520 1.888 0.646 0.851 1.000 0.833 CB 1.314 7 residues pruned to eliminate duplicates Z: 67 32.534 1.900 0.795 0.523 0.879 0.591 CB 1.306 67 residues pruned to eliminate duplicates Z: 18 19.080 1.737 0.786 0.886 0.941 0.647 CA 1.144 18 residues pruned to eliminate duplicates Z: 35 25.590 1.951 0.818 0.505 0.912 0.529 CA 1.350 32 residues pruned to eliminate duplicates Z: 14 11.405 1.749 0.873 0.512 0.923 0.538 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 6.174 1.727 0.013 0.830 1.000 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 57 28.693 1.786 0.863 0.592 0.875 0.661 CB 1.207 68 residues pruned to eliminate duplicates Z: 10 10.006 1.834 0.522 0.779 0.889 0.778 CA 1.052 10 residues pruned to eliminate duplicates Z: 11 14.526 2.002 0.340 0.830 1.000 1.000 CB 1.287 11 residues pruned to eliminate duplicates Z: 13 11.513 1.766 0.842 0.366 0.917 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 15 10.182 1.656 0.709 0.470 0.857 0.500 CA 1.156 15 residues pruned to eliminate duplicates Z: 28 14.823 1.802 1.028 0.475 0.778 0.481 CB 1.029 28 residues pruned to eliminate duplicates Z: 16 20.652 1.929 0.583 0.877 1.000 0.800 CB 1.268 16 residues pruned to eliminate duplicates Z: 15 9.845 1.778 0.570 0.375 0.857 0.500 CB 1.257 18 residues pruned to eliminate duplicates Z: 11 7.239 1.735 0.369 0.365 0.900 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 23 10.126 1.635 0.575 0.380 0.773 0.364 CB 1.234 23 residues pruned to eliminate duplicates Z: 12 14.355 1.729 0.779 0.816 0.909 0.545 CA 1.177 12 residues pruned to eliminate duplicates Z: 14 18.367 1.903 0.472 0.879 1.000 0.846 CB 1.319 14 residues pruned to eliminate duplicates Z: 16 16.654 1.665 0.720 0.874 1.000 0.667 CA 1.093 16 residues pruned to eliminate duplicates Z: 8 3.348 1.549 0.318 0.458 0.857 0.714 CB 0.754 8 residues pruned to eliminate duplicates 8 1.957 1.231 0.034 0.284 0.857 0.429 CB 0.864 ? Z: 13 22.445 1.911 1.217 0.908 0.917 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 17 7.500 1.682 0.438 0.311 0.812 0.562 CB 1.176 17 residues pruned to eliminate duplicates Z: 30 13.888 1.825 0.469 0.492 0.897 0.552 CB 1.082 30 residues pruned to eliminate duplicates Z: 62 32.090 1.857 0.593 0.597 0.918 0.754 CB 1.379 62 residues pruned to eliminate duplicates Z: 48 30.639 1.830 0.756 0.676 0.957 0.702 CB 1.235 48 residues pruned to eliminate duplicates Z: 24 20.642 1.890 0.875 0.547 0.913 0.652 CB 1.272 25 residues pruned to eliminate duplicates Z: 17 18.600 1.848 0.543 0.902 0.938 0.938 CA 1.240 17 residues pruned to eliminate duplicates Z: 6 6.420 1.768 0.076 0.859 1.000 0.800 CA 1.111 6 residues pruned to eliminate duplicates 6 1.815 1.530 0.209 0.730 0.800 0.800 CB 0.446 ? Z: 9 4.877 1.499 0.657 0.334 0.750 0.375 CA 1.110 Z: 25 15.524 1.899 0.588 0.525 0.833 0.625 CB 1.231 25 residues pruned to eliminate duplicates Z: 10 17.235 1.844 1.074 0.900 1.000 0.444 CB 1.073 9 residues pruned to eliminate duplicates Z: 18 14.885 1.866 0.848 0.458 0.882 0.471 CB 1.239 18 residues pruned to eliminate duplicates Z: 9 10.628 1.681 0.550 0.901 1.000 0.750 CA 1.030 9 residues pruned to eliminate duplicates Z: 18 22.035 1.964 1.046 0.615 0.941 0.647 CB 1.267 18 residues pruned to eliminate duplicates Z: 11 10.191 1.763 0.408 0.778 0.800 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 9.543 1.668 0.672 0.827 0.875 0.750 CA 1.042 9 residues pruned to eliminate duplicates Z: 13 4.226 1.618 0.366 0.302 0.667 0.333 CB 1.032 6 1.185 1.498 0.571 0.243 0.800 0.200 CB 0.379 ? Z: 9 11.657 1.770 0.673 0.890 0.875 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 15 9.368 1.741 0.631 0.378 0.786 0.500 CB 1.278 15 residues pruned to eliminate duplicates Z: 12 14.249 1.796 0.440 0.870 0.909 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 25 14.648 1.875 0.856 0.452 0.833 0.583 CB 1.083 25 residues pruned to eliminate duplicates Z: 10 9.116 1.583 0.495 0.875 1.000 0.778 CB 0.933 10 residues pruned to eliminate duplicates Z: 11 25.259 1.890 1.118 0.914 1.000 0.600 CB 1.411 11 residues pruned to eliminate duplicates Z: 13 4.945 1.488 0.632 0.273 0.750 0.500 CA 1.014 13 residues pruned to eliminate duplicates Z: 12 3.492 1.729 0.093 0.226 0.727 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 14 4.048 1.550 0.201 0.308 0.692 0.385 CB 1.079 20 residues pruned to eliminate duplicates Z: 9 2.903 1.161 0.580 0.381 0.750 0.375 CA 0.847 Z: 6 4.236 1.480 0.371 0.468 1.000 0.400 CB 0.965 Z: 14 12.489 1.517 0.921 0.905 1.000 0.769 CB 0.846 14 residues pruned to eliminate duplicates Z: 21 19.222 1.831 0.826 0.590 0.900 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 11 14.315 1.741 0.535 0.908 1.000 0.900 CB 1.202 11 residues pruned to eliminate duplicates Z: 55 34.922 2.001 0.933 0.540 0.907 0.537 CA 1.302 57 residues pruned to eliminate duplicates Z: 17 20.787 1.729 0.817 0.902 1.000 0.625 CA 1.180 17 residues pruned to eliminate duplicates Z: 12 10.779 1.739 0.324 0.894 1.000 0.818 CA 1.012 12 residues pruned to eliminate duplicates Z: 15 13.901 1.679 0.763 0.705 0.929 0.786 CB 1.122 11 residues pruned to eliminate duplicates Z: 11 11.058 1.576 0.825 0.817 0.900 0.200 CB 1.026 11 residues pruned to eliminate duplicates Z: 9 12.488 1.798 0.668 0.898 0.875 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 10 5.600 1.687 0.453 0.564 0.667 0.667 CB 1.073 Z: 11 14.083 1.671 0.597 0.892 1.000 0.800 CA 1.198 11 residues pruned to eliminate duplicates Z: 25 28.960 2.021 1.067 0.660 0.958 0.583 CA 1.273 25 residues pruned to eliminate duplicates Z: 10 6.851 1.533 0.498 0.467 0.889 0.667 CB 1.157 10 residues pruned to eliminate duplicates Z: 8 6.448 1.557 0.533 0.458 0.857 0.571 CB 1.243 Z: 25 21.392 1.806 0.757 0.728 0.958 0.375 CB 1.169 25 residues pruned to eliminate duplicates Z: 7 4.370 1.125 1.148 0.300 1.000 0.167 CA 0.923 Z: 11 12.511 1.573 0.659 0.779 1.000 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 7 5.418 1.471 0.779 0.412 0.833 0.667 N 1.112 Z: 31 14.519 1.731 0.577 0.519 0.800 0.467 CB 1.192 31 residues pruned to eliminate duplicates Z: 19 18.721 1.960 0.806 0.502 0.944 0.444 CB 1.317 19 residues pruned to eliminate duplicates Z: 20 12.043 1.863 0.663 0.330 0.842 0.579 CB 1.276 20 residues pruned to eliminate duplicates Z: 16 4.935 1.499 0.219 0.320 0.933 0.467 CB 0.911 16 residues pruned to eliminate duplicates Z: 10 11.287 1.745 0.602 0.786 1.000 0.778 CB 1.047 10 residues pruned to eliminate duplicates Z: 25 16.069 1.951 0.802 0.414 0.833 0.542 CA 1.225 25 residues pruned to eliminate duplicates Z: 8 3.621 1.633 0.340 0.373 0.714 0.429 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 2.335 1.084 0.191 0.640 0.800 0.400 O 0.887 Z: 24 21.673 1.859 1.031 0.556 0.957 0.696 CB 1.186 24 residues pruned to eliminate duplicates Z: 11 7.682 1.628 0.435 0.519 0.800 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 53 29.784 1.880 0.650 0.632 0.923 0.558 CB 1.274 53 residues pruned to eliminate duplicates Z: 12 9.702 1.710 0.307 0.882 0.818 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 17 14.575 1.485 0.838 0.846 1.000 0.500 CB 0.992 17 residues pruned to eliminate duplicates Z: 12 5.367 1.671 0.231 0.381 0.818 0.455 CB 1.091 12 residues pruned to eliminate duplicates Z: 6 2.975 1.641 -0.305 0.690 1.000 0.600 CB 0.981 Z: 6 7.957 1.802 0.708 0.762 0.800 0.400 CA 1.145 6 residues pruned to eliminate duplicates Z: 7 12.921 1.812 1.007 0.891 1.000 1.000 CB 1.043 7 residues pruned to eliminate duplicates Z: 15 12.766 1.559 0.755 0.912 1.000 0.429 CB 0.883 15 residues pruned to eliminate duplicates Z: 16 14.538 1.674 0.792 0.606 0.933 0.667 CA 1.213 16 residues pruned to eliminate duplicates Z: 18 15.731 1.840 0.377 0.887 1.000 0.882 CA 1.086 18 residues pruned to eliminate duplicates Z: 22 22.935 1.907 1.102 0.594 0.857 0.571 CB 1.331 22 residues pruned to eliminate duplicates Z: 35 28.408 1.839 0.964 0.594 0.882 0.471 CB 1.398 35 residues pruned to eliminate duplicates Z: 7 3.162 1.507 0.876 0.288 0.667 0.333 CB 0.869 Z: 17 4.375 1.280 0.400 0.246 0.938 0.438 CB 0.873 14 residues pruned to eliminate duplicates Z: 43 17.488 1.792 0.681 0.445 0.833 0.524 CB 1.137 43 residues pruned to eliminate duplicates Z: 7 4.564 1.516 0.147 0.691 0.833 0.333 CA 1.080 Z: 16 11.545 1.506 0.600 0.866 1.000 0.467 CA 0.906 16 residues pruned to eliminate duplicates Z: 29 15.065 1.753 0.672 0.466 0.929 0.536 CA 1.083 29 residues pruned to eliminate duplicates 6 0.461 1.332 0.256 0.487 0.800 0.600 CB 0.156 ? Z: 9 4.015 1.518 0.089 0.312 1.000 0.625 CA 1.058 Z: 58 32.763 1.857 0.848 0.539 0.965 0.579 CB 1.261 66 residues pruned to eliminate duplicates Z: 9 4.275 1.657 0.197 0.336 0.875 0.500 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 5.706 1.491 0.552 0.704 0.667 0.500 C 1.254 7 residues pruned to eliminate duplicates Z: 8 11.961 1.819 0.905 0.873 1.000 0.857 CB 0.950 8 residues pruned to eliminate duplicates Z: 7 5.890 1.487 0.653 0.424 1.000 0.667 CA 1.058 Z: 14 17.641 2.055 0.991 0.409 1.000 0.692 CA 1.315 14 residues pruned to eliminate duplicates Z: 15 13.202 1.546 0.585 0.915 1.000 0.786 CB 1.018 15 residues pruned to eliminate duplicates Z: 37 26.284 1.832 0.735 0.589 0.972 0.722 CB 1.301 37 residues pruned to eliminate duplicates Z: 17 12.662 1.755 0.480 0.499 0.938 0.500 CB 1.301 17 residues pruned to eliminate duplicates Z: 6 2.795 1.576 0.040 0.566 1.000 0.600 CB 0.715 Z: 25 20.026 1.878 0.680 0.584 0.917 0.667 CB 1.303 26 residues pruned to eliminate duplicates Z: 11 8.911 1.971 0.734 0.395 0.700 0.400 CB 1.316 11 residues pruned to eliminate duplicates Z: 17 24.834 1.832 0.909 0.920 0.938 0.500 CA 1.333 17 residues pruned to eliminate duplicates Z: 11 14.573 1.689 0.854 0.907 0.900 0.900 CA 1.162 11 residues pruned to eliminate duplicates Z: 28 17.660 1.864 0.863 0.458 0.852 0.481 CB 1.199 28 residues pruned to eliminate duplicates Z: 6 4.035 1.716 0.511 0.791 0.800 0.200 CB 0.674 6 residues pruned to eliminate duplicates Z: 7 8.904 1.651 0.804 0.780 1.000 0.500 CA 0.954 7 residues pruned to eliminate duplicates Z: 6 2.702 1.689 0.319 0.613 0.800 0.600 CB 0.609 4 residues pruned to eliminate duplicates Z: 7 10.574 1.804 1.404 0.888 1.000 1.000 CB 0.717 7 residues pruned to eliminate duplicates Z: 43 34.582 1.889 0.639 0.746 0.976 0.810 CB 1.417 43 residues pruned to eliminate duplicates Z: 6 2.091 1.138 0.765 0.555 0.600 0.400 C 0.735 Z: 13 4.121 1.427 0.256 0.203 0.917 0.500 CB 1.030 Z: 20 14.201 1.814 0.778 0.415 0.895 0.579 CB 1.234 20 residues pruned to eliminate duplicates Z: 27 14.631 1.802 0.621 0.521 0.923 0.692 CB 1.042 27 residues pruned to eliminate duplicates Z: 14 10.876 1.529 0.416 0.905 1.000 0.538 CB 0.992 14 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 20 B: 70 C: 16 D: 138 E: 33 CC for partial structure against native data = 39.35 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.431, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1738 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 374 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 27.354 2.188 1.109 0.502 0.857 0.619 CA 1.507 B: 11 27.450 2.073 0.918 0.916 1.000 0.600 CB 1.542 C: 8 22.179 2.461 0.522 0.909 1.000 1.000 CA 1.588 D: 6 16.194 2.281 0.413 0.841 1.000 0.600 CA 1.675 E: 15 47.037 2.403 1.121 0.934 1.000 0.786 CA 1.719 8 residues pruned to eliminate duplicates F: 15 37.203 2.272 1.195 0.930 0.929 0.786 CA 1.501 15 residues pruned to eliminate duplicates G: 11 19.409 2.117 0.436 0.880 1.000 0.600 CA 1.462 11 residues pruned to eliminate duplicates H: 73 45.396 2.113 0.682 0.518 0.931 0.569 CA 1.589 11 residues pruned to eliminate duplicates I: 16 23.423 1.855 0.899 0.900 0.933 0.800 CA 1.315 J: 7 11.661 1.904 0.649 0.674 0.833 0.667 CB 1.551 K: 11 23.301 2.089 0.680 0.894 1.000 0.900 CA 1.506 11 residues pruned to eliminate duplicates L: 15 45.566 2.395 1.161 0.934 0.929 0.643 CA 1.768 15 residues pruned to eliminate duplicates M: 10 23.680 2.183 0.567 0.874 1.000 0.556 CA 1.680 10 residues pruned to eliminate duplicates N: 47 37.792 2.045 0.864 0.574 0.870 0.565 CB 1.566 58 residues pruned to eliminate duplicates O: 16 34.576 2.321 0.771 0.925 1.000 0.933 CA 1.525 15 residues pruned to eliminate duplicates P: 7 15.133 1.980 0.702 0.873 1.000 0.833 CA 1.335 6 residues pruned to eliminate duplicates Q: 22 27.270 2.052 0.817 0.594 1.000 0.714 CA 1.460 22 residues pruned to eliminate duplicates R: 14 19.141 1.907 0.646 0.839 0.923 0.615 CA 1.368 14 residues pruned to eliminate duplicates S: 14 24.011 1.881 0.786 0.864 1.000 0.538 CA 1.453 14 residues pruned to eliminate duplicates T: 43 36.200 2.160 0.850 0.558 0.881 0.595 CA 1.499 16 residues pruned to eliminate duplicates U: 57 43.822 2.185 0.902 0.547 0.893 0.625 CA 1.508 43 residues pruned to eliminate duplicates V: 23 18.504 1.892 0.579 0.554 0.955 0.591 CB 1.312 7 residues pruned to eliminate duplicates W: 14 20.020 2.038 0.513 0.926 1.000 0.769 CB 1.262 14 residues pruned to eliminate duplicates X: 6 12.912 2.001 0.444 0.733 1.000 0.600 C 1.621 6 residues pruned to eliminate duplicates Y: 15 14.997 1.813 0.577 0.799 0.857 0.571 CA 1.258 15 residues pruned to eliminate duplicates Z: 26 27.527 2.016 0.914 0.592 0.880 0.640 CB 1.484 23 residues pruned to eliminate duplicates Z: 12 18.498 2.035 0.586 0.881 0.909 0.636 CA 1.376 12 residues pruned to eliminate duplicates Z: 16 21.584 2.196 0.472 0.899 0.933 0.933 CA 1.321 16 residues pruned to eliminate duplicates Z: 20 35.172 2.219 0.971 0.617 1.000 0.737 CA 1.651 25 residues pruned to eliminate duplicates Z: 13 19.752 1.866 0.478 0.838 1.000 0.583 CB 1.545 13 residues pruned to eliminate duplicates Z: 29 23.412 2.135 0.864 0.391 0.893 0.500 CA 1.397 29 residues pruned to eliminate duplicates Z: 10 22.704 2.079 0.827 0.891 1.000 0.444 CB 1.433 Z: 19 16.897 1.887 0.615 0.457 0.944 0.500 CB 1.446 19 residues pruned to eliminate duplicates Z: 15 48.731 2.311 1.284 0.937 1.000 0.643 CA 1.717 15 residues pruned to eliminate duplicates Z: 15 44.501 2.407 1.005 0.917 1.000 0.643 CA 1.739 15 residues pruned to eliminate duplicates Z: 24 33.673 2.159 1.096 0.577 0.913 0.739 CA 1.578 24 residues pruned to eliminate duplicates Z: 9 10.330 1.704 0.615 0.784 0.875 0.625 CA 1.181 9 residues pruned to eliminate duplicates Z: 24 27.225 2.045 0.891 0.610 0.870 0.609 CB 1.521 24 residues pruned to eliminate duplicates Z: 26 22.411 1.955 0.831 0.481 0.920 0.640 CA 1.387 26 residues pruned to eliminate duplicates Z: 15 18.719 1.838 0.601 0.888 0.929 0.643 CA 1.319 15 residues pruned to eliminate duplicates Z: 11 25.896 2.077 1.056 0.858 0.900 0.300 CB 1.569 11 residues pruned to eliminate duplicates Z: 6 10.618 1.936 0.609 0.696 0.800 0.800 CA 1.592 6 residues pruned to eliminate duplicates Z: 50 25.796 1.966 0.768 0.455 0.918 0.612 CB 1.209 57 residues pruned to eliminate duplicates Z: 12 15.070 1.882 0.744 0.805 0.818 0.727 CA 1.296 12 residues pruned to eliminate duplicates Z: 9 24.919 2.290 1.207 0.522 1.000 0.750 CA 1.705 Z: 19 17.448 1.922 0.586 0.570 0.944 0.778 CB 1.335 19 residues pruned to eliminate duplicates Z: 49 41.781 2.007 0.873 0.714 0.979 0.521 CB 1.350 16 residues pruned to eliminate duplicates Z: 12 17.047 1.904 0.420 0.886 0.909 0.364 CA 1.509 12 residues pruned to eliminate duplicates Z: 14 15.425 1.834 0.574 0.881 0.923 0.538 CA 1.163 14 residues pruned to eliminate duplicates Z: 15 13.294 1.898 0.536 0.722 0.857 0.643 CA 1.163 15 residues pruned to eliminate duplicates Z: 13 19.693 1.908 0.464 0.894 1.000 0.583 CA 1.459 13 residues pruned to eliminate duplicates Z: 14 14.908 1.868 0.484 0.831 0.923 0.692 CA 1.214 14 residues pruned to eliminate duplicates Z: 21 30.871 2.148 0.930 0.620 0.900 0.800 CA 1.652 21 residues pruned to eliminate duplicates Z: 7 6.713 1.350 0.630 0.816 1.000 0.833 N 0.946 7 residues pruned to eliminate duplicates Z: 18 25.064 2.130 0.967 0.583 1.000 0.882 CB 1.339 9 residues pruned to eliminate duplicates Z: 20 15.441 1.842 0.460 0.427 0.947 0.684 CB 1.499 20 residues pruned to eliminate duplicates Z: 57 34.032 2.025 0.719 0.532 0.911 0.554 CB 1.391 57 residues pruned to eliminate duplicates Z: 15 40.453 2.371 0.933 0.914 1.000 0.786 CA 1.668 15 residues pruned to eliminate duplicates Z: 56 46.082 2.196 1.016 0.581 0.873 0.618 CA 1.488 57 residues pruned to eliminate duplicates Z: 12 10.530 1.691 0.296 0.865 0.909 0.545 CB 1.167 Z: 14 17.498 1.866 0.669 0.877 0.846 0.538 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 23.483 2.026 0.677 0.938 0.929 0.643 CA 1.384 15 residues pruned to eliminate duplicates Z: 19 15.503 2.027 0.665 0.468 0.778 0.444 CA 1.438 19 residues pruned to eliminate duplicates Z: 16 19.262 1.849 0.616 0.856 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 48 39.555 2.128 0.824 0.637 0.830 0.660 CA 1.575 48 residues pruned to eliminate duplicates Z: 10 14.335 2.042 0.715 0.545 0.889 0.889 CA 1.469 10 residues pruned to eliminate duplicates Z: 11 14.688 1.998 0.266 0.904 1.000 0.900 CA 1.308 11 residues pruned to eliminate duplicates Z: 8 5.114 1.484 0.634 0.612 0.714 0.571 CA 1.004 8 residues pruned to eliminate duplicates Z: 39 36.822 2.137 1.082 0.532 0.895 0.342 CA 1.455 39 residues pruned to eliminate duplicates Z: 25 16.049 1.957 0.573 0.532 0.833 0.500 CB 1.238 12 residues pruned to eliminate duplicates Z: 12 10.857 1.700 0.551 0.810 0.818 0.636 CA 1.159 12 residues pruned to eliminate duplicates Z: 55 49.363 2.229 0.980 0.563 0.926 0.630 CA 1.547 55 residues pruned to eliminate duplicates Z: 19 16.919 1.884 0.392 0.786 0.889 0.722 CA 1.330 19 residues pruned to eliminate duplicates Z: 10 10.530 1.676 0.620 0.795 1.000 0.444 CB 0.998 10 residues pruned to eliminate duplicates Z: 17 19.138 1.961 0.420 0.942 1.000 0.938 CA 1.191 17 residues pruned to eliminate duplicates Z: 13 10.474 1.856 0.789 0.340 0.667 0.417 N 1.627 11 residues pruned to eliminate duplicates Z: 7 5.067 1.598 0.252 0.757 1.000 0.667 CA 0.823 7 residues pruned to eliminate duplicates Z: 7 7.536 1.820 0.670 0.538 0.667 0.667 CA 1.463 7 residues pruned to eliminate duplicates Z: 16 16.226 1.782 0.455 0.884 1.000 0.733 CB 1.168 Z: 19 33.055 2.236 1.095 0.610 0.944 0.667 CA 1.587 19 residues pruned to eliminate duplicates Z: 70 48.723 2.113 0.689 0.576 0.957 0.710 CA 1.598 70 residues pruned to eliminate duplicates Z: 15 16.392 1.987 0.371 0.930 1.000 0.929 CA 1.124 15 residues pruned to eliminate duplicates Z: 10 10.607 1.920 0.389 0.826 1.000 0.889 CA 1.000 9 residues pruned to eliminate duplicates Z: 14 12.878 2.000 0.539 0.505 0.846 0.615 CB 1.365 12 residues pruned to eliminate duplicates Z: 63 43.343 2.132 0.753 0.534 0.903 0.548 CB 1.576 63 residues pruned to eliminate duplicates Z: 10 15.530 1.892 0.795 0.873 1.000 0.667 CA 1.111 10 residues pruned to eliminate duplicates Z: 15 15.624 1.792 0.442 0.926 1.000 0.929 CB 1.134 15 residues pruned to eliminate duplicates Z: 8 8.268 1.709 0.374 0.867 0.857 0.857 CA 1.136 7 residues pruned to eliminate duplicates Z: 16 44.193 2.343 1.135 0.911 1.000 0.667 CA 1.617 16 residues pruned to eliminate duplicates Z: 17 15.677 1.889 0.734 0.489 0.938 0.688 CB 1.291 17 residues pruned to eliminate duplicates Z: 10 15.992 1.906 0.509 0.861 1.000 0.778 CA 1.362 10 residues pruned to eliminate duplicates Z: 15 35.322 2.297 0.874 0.922 1.000 0.857 CA 1.542 15 residues pruned to eliminate duplicates Z: 6 10.248 2.015 0.256 0.773 1.000 0.400 CA 1.423 6 residues pruned to eliminate duplicates Z: 13 17.292 1.810 0.578 0.890 0.917 0.500 CB 1.372 13 residues pruned to eliminate duplicates Z: 11 18.173 2.057 0.279 0.918 1.000 0.700 CA 1.541 11 residues pruned to eliminate duplicates Z: 16 19.046 1.936 0.433 0.880 1.000 0.733 CA 1.284 16 residues pruned to eliminate duplicates Z: 27 21.271 2.014 0.622 0.554 0.885 0.654 CB 1.369 25 residues pruned to eliminate duplicates Z: 6 4.141 1.662 0.667 0.409 0.800 0.600 CB 0.919 Z: 12 12.808 2.047 0.538 0.616 0.909 0.636 CB 1.209 11 residues pruned to eliminate duplicates Z: 45 25.509 2.045 0.880 0.410 0.795 0.545 CB 1.381 48 residues pruned to eliminate duplicates Z: 16 36.421 2.301 0.985 0.935 1.000 1.000 CA 1.435 16 residues pruned to eliminate duplicates Z: 13 20.321 1.914 0.624 0.820 1.000 0.750 CA 1.430 13 residues pruned to eliminate duplicates Z: 26 21.559 2.029 0.923 0.514 0.840 0.600 CB 1.298 26 residues pruned to eliminate duplicates Z: 11 15.594 1.832 0.620 0.831 1.000 0.800 CA 1.249 11 residues pruned to eliminate duplicates Z: 12 17.910 2.009 0.352 0.901 1.000 1.000 CA 1.419 12 residues pruned to eliminate duplicates Z: 12 19.151 1.993 0.546 0.920 0.909 0.727 CA 1.452 12 residues pruned to eliminate duplicates Z: 16 44.780 2.215 1.336 0.892 1.000 0.600 CA 1.605 16 residues pruned to eliminate duplicates Z: 18 14.867 1.940 0.481 0.504 0.941 0.588 CB 1.327 12 residues pruned to eliminate duplicates Z: 8 6.662 1.883 -0.243 0.669 1.000 0.714 CB 1.511 Z: 17 23.600 1.973 0.662 0.943 1.000 0.688 CA 1.247 17 residues pruned to eliminate duplicates Z: 26 9.995 1.733 0.525 0.393 0.840 0.560 CB 1.008 26 residues pruned to eliminate duplicates Z: 16 21.097 2.215 0.827 0.533 0.933 0.600 CA 1.396 16 residues pruned to eliminate duplicates Z: 13 18.198 1.881 0.420 0.862 1.000 0.333 CA 1.444 13 residues pruned to eliminate duplicates Z: 12 12.015 1.881 0.292 0.620 0.909 0.636 CB 1.464 Z: 23 27.931 2.034 0.966 0.560 1.000 0.636 CA 1.405 23 residues pruned to eliminate duplicates Z: 14 14.121 1.928 0.586 0.491 0.923 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 14 26.612 1.959 1.107 0.917 0.923 0.385 CB 1.367 14 residues pruned to eliminate duplicates Z: 42 30.202 1.987 0.735 0.492 0.927 0.634 CA 1.488 42 residues pruned to eliminate duplicates Z: 15 23.047 2.024 0.628 0.942 1.000 0.929 CA 1.297 15 residues pruned to eliminate duplicates Z: 19 15.131 1.853 0.657 0.398 0.944 0.611 CB 1.369 19 residues pruned to eliminate duplicates Z: 31 27.881 2.125 0.679 0.530 0.933 0.733 CB 1.483 31 residues pruned to eliminate duplicates Z: 53 48.555 2.211 1.037 0.558 0.923 0.577 CA 1.531 56 residues pruned to eliminate duplicates Z: 7 9.874 1.709 0.641 0.849 0.833 0.167 CB 1.279 7 residues pruned to eliminate duplicates Z: 15 15.393 1.773 0.472 0.907 1.000 0.786 CB 1.120 15 residues pruned to eliminate duplicates Z: 17 20.302 1.968 0.485 0.909 0.938 0.625 CA 1.314 17 residues pruned to eliminate duplicates 6 1.614 1.533 -0.391 0.687 0.800 0.800 CB 0.813 ? Z: 6 11.968 1.883 0.765 0.835 1.000 0.800 CA 1.206 6 residues pruned to eliminate duplicates Z: 52 47.617 2.190 1.072 0.505 0.941 0.451 CB 1.553 51 residues pruned to eliminate duplicates Z: 21 26.911 2.077 0.778 0.604 0.950 0.550 CA 1.553 21 residues pruned to eliminate duplicates Z: 11 14.081 1.783 0.692 0.826 1.000 0.600 CA 1.113 11 residues pruned to eliminate duplicates Z: 15 23.880 2.039 0.643 0.930 0.929 0.786 CA 1.435 15 residues pruned to eliminate duplicates Z: 18 20.795 1.863 0.613 0.903 0.941 0.529 CA 1.272 18 residues pruned to eliminate duplicates Z: 12 17.868 1.966 0.402 0.850 1.000 0.636 CA 1.448 12 residues pruned to eliminate duplicates Z: 37 19.590 1.945 0.518 0.451 0.861 0.639 CB 1.351 37 residues pruned to eliminate duplicates Z: 14 16.923 1.842 0.454 0.825 0.923 0.846 CB 1.433 14 residues pruned to eliminate duplicates Z: 53 42.123 2.031 0.709 0.722 0.962 0.692 CB 1.433 54 residues pruned to eliminate duplicates Z: 23 15.152 1.820 0.543 0.517 0.955 0.682 CB 1.185 18 residues pruned to eliminate duplicates Z: 69 40.177 2.115 0.692 0.549 0.868 0.647 CB 1.495 69 residues pruned to eliminate duplicates Z: 76 33.716 1.957 0.608 0.579 0.880 0.707 CB 1.304 88 residues pruned to eliminate duplicates Z: 18 16.847 1.866 0.444 0.907 1.000 0.941 CA 1.078 18 residues pruned to eliminate duplicates Z: 12 27.327 1.919 1.137 0.904 1.000 0.455 CA 1.432 11 residues pruned to eliminate duplicates Z: 12 21.670 2.014 0.426 0.941 1.000 0.636 CA 1.578 12 residues pruned to eliminate duplicates Z: 25 20.708 2.103 0.765 0.417 0.875 0.583 CB 1.419 25 residues pruned to eliminate duplicates Z: 76 41.333 1.990 0.629 0.679 0.933 0.733 CB 1.338 86 residues pruned to eliminate duplicates Z: 51 44.280 2.049 0.660 0.743 0.980 0.740 CA 1.511 51 residues pruned to eliminate duplicates Z: 14 7.290 1.970 0.196 0.348 0.769 0.462 CA 1.315 14 residues pruned to eliminate duplicates Z: 38 31.811 2.025 0.730 0.613 0.919 0.459 CA 1.460 38 residues pruned to eliminate duplicates Z: 27 15.694 1.961 0.520 0.490 0.808 0.462 CA 1.291 25 residues pruned to eliminate duplicates Z: 8 13.299 1.950 0.729 0.861 1.000 0.714 CB 1.095 8 residues pruned to eliminate duplicates Z: 11 12.659 1.945 0.436 0.917 1.000 0.800 CA 1.011 11 residues pruned to eliminate duplicates Z: 6 6.193 1.835 0.283 0.492 0.800 0.800 O 1.482 6 residues pruned to eliminate duplicates Z: 77 42.266 1.982 0.639 0.662 0.934 0.789 CB 1.374 78 residues pruned to eliminate duplicates Z: 43 41.470 2.013 0.736 0.801 1.000 0.571 CA 1.407 43 residues pruned to eliminate duplicates Z: 58 40.446 2.153 0.879 0.505 0.912 0.526 CA 1.444 58 residues pruned to eliminate duplicates Z: 17 16.725 1.706 0.552 0.902 1.000 0.750 CB 1.127 17 residues pruned to eliminate duplicates Z: 26 20.346 1.808 0.558 0.553 0.960 0.400 N 1.430 26 residues pruned to eliminate duplicates Z: 39 37.561 2.013 0.647 0.776 1.000 0.553 CA 1.440 39 residues pruned to eliminate duplicates Z: 31 19.481 1.992 0.678 0.412 0.833 0.467 CB 1.400 31 residues pruned to eliminate duplicates Z: 10 13.634 1.889 0.602 0.811 1.000 0.778 CA 1.146 Z: 10 12.346 1.885 0.342 0.866 1.000 0.444 CA 1.191 10 residues pruned to eliminate duplicates Z: 14 8.043 1.795 0.207 0.464 0.769 0.538 CB 1.388 10 residues pruned to eliminate duplicates Z: 14 29.179 2.112 0.907 0.947 1.000 0.769 CB 1.389 14 residues pruned to eliminate duplicates Z: 18 20.235 1.905 0.548 0.921 1.000 0.765 CA 1.171 18 residues pruned to eliminate duplicates Z: 30 15.793 1.922 0.689 0.352 0.828 0.517 CB 1.282 30 residues pruned to eliminate duplicates Z: 22 18.228 1.936 0.712 0.458 0.857 0.619 CB 1.461 22 residues pruned to eliminate duplicates Z: 9 13.604 1.940 0.628 0.849 0.875 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 16 21.258 1.935 0.687 0.875 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 11 30.043 2.084 1.262 0.892 1.000 0.700 CA 1.448 11 residues pruned to eliminate duplicates Z: 6 5.755 1.661 0.312 0.522 1.000 0.600 N 1.156 Z: 22 13.565 1.822 0.524 0.474 0.810 0.524 CB 1.352 28 residues pruned to eliminate duplicates Z: 6 2.778 1.645 -0.206 0.577 0.800 0.800 CB 1.103 Z: 15 40.589 2.274 1.199 0.925 0.929 0.571 CA 1.640 15 residues pruned to eliminate duplicates Z: 61 39.957 2.105 0.827 0.530 0.850 0.650 CB 1.532 61 residues pruned to eliminate duplicates Z: 53 38.293 2.056 0.646 0.703 0.942 0.827 CA 1.384 53 residues pruned to eliminate duplicates Z: 7 6.611 1.602 0.693 0.761 0.833 0.500 CA 0.947 7 residues pruned to eliminate duplicates Z: 16 17.559 1.791 0.603 0.904 1.000 0.867 CB 1.125 16 residues pruned to eliminate duplicates Z: 11 5.832 1.796 0.048 0.456 0.900 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 39 28.384 2.067 0.753 0.448 0.921 0.579 CB 1.456 39 residues pruned to eliminate duplicates Z: 9 9.209 1.931 1.165 0.548 0.750 0.750 CB 0.991 Z: 24 16.590 1.839 0.492 0.470 0.957 0.652 CB 1.359 24 residues pruned to eliminate duplicates Z: 6 9.236 1.950 0.654 0.760 0.800 0.600 CA 1.271 6 residues pruned to eliminate duplicates Z: 37 33.349 2.105 0.657 0.586 0.944 0.472 CA 1.554 37 residues pruned to eliminate duplicates Z: 19 28.284 2.185 1.026 0.564 0.889 0.722 CA 1.593 19 residues pruned to eliminate duplicates Z: 23 16.845 1.850 0.842 0.516 0.818 0.545 CB 1.268 33 residues pruned to eliminate duplicates Z: 17 14.112 1.713 0.692 0.853 0.875 0.688 CB 1.028 17 residues pruned to eliminate duplicates Z: 9 5.762 1.632 0.286 0.616 0.875 0.750 CA 0.994 8 residues pruned to eliminate duplicates Z: 17 16.434 1.958 0.234 0.936 1.000 0.875 CA 1.184 17 residues pruned to eliminate duplicates Z: 70 43.041 2.087 0.683 0.540 0.913 0.667 CA 1.553 70 residues pruned to eliminate duplicates Z: 13 6.627 1.776 0.192 0.512 0.833 0.500 CB 1.072 13 residues pruned to eliminate duplicates Z: 18 22.446 2.065 0.815 0.625 1.000 0.765 CB 1.292 18 residues pruned to eliminate duplicates Z: 53 37.950 2.038 0.601 0.703 0.942 0.750 CA 1.422 53 residues pruned to eliminate duplicates Z: 66 44.937 2.145 0.754 0.562 0.908 0.692 CB 1.537 66 residues pruned to eliminate duplicates Z: 18 15.166 1.614 0.732 0.896 1.000 0.765 CB 0.942 17 residues pruned to eliminate duplicates Z: 12 7.567 1.652 0.018 0.533 1.000 0.636 C 1.313 Z: 44 37.700 2.206 0.884 0.516 0.907 0.628 CA 1.502 44 residues pruned to eliminate duplicates Z: 16 9.818 1.709 0.282 0.457 0.867 0.733 CB 1.394 14 residues pruned to eliminate duplicates Z: 18 18.904 1.880 0.488 0.917 0.941 0.824 CA 1.229 18 residues pruned to eliminate duplicates Z: 15 14.673 1.728 0.606 0.886 1.000 0.786 CB 1.020 16 residues pruned to eliminate duplicates Z: 6 2.617 1.532 -0.185 0.688 0.800 0.800 C 0.986 6 residues pruned to eliminate duplicates Z: 17 17.273 1.891 0.638 0.530 0.875 0.688 CB 1.547 17 residues pruned to eliminate duplicates Z: 16 14.613 1.825 0.541 0.651 0.867 0.733 CA 1.346 Z: 7 8.771 1.703 0.542 0.706 0.833 0.833 O 1.356 Z: 17 13.665 1.718 0.383 0.877 1.000 0.812 CB 1.044 17 residues pruned to eliminate duplicates Z: 7 7.102 1.779 0.638 0.703 0.833 0.833 CB 0.993 Z: 8 12.928 1.909 0.898 0.675 0.857 0.714 CA 1.339 8 residues pruned to eliminate duplicates Z: 29 19.151 1.988 0.547 0.468 0.893 0.429 CB 1.361 45 residues pruned to eliminate duplicates Z: 44 31.979 2.111 0.902 0.429 0.860 0.558 CA 1.519 44 residues pruned to eliminate duplicates Z: 15 23.316 1.982 0.780 0.911 0.929 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 14 8.557 2.060 0.415 0.361 0.692 0.308 CA 1.366 14 residues pruned to eliminate duplicates Z: 14 15.586 1.770 0.575 0.783 0.923 0.385 CA 1.309 14 residues pruned to eliminate duplicates Z: 6 3.915 1.605 -0.043 0.773 1.000 0.400 N 0.896 6 residues pruned to eliminate duplicates Z: 26 24.005 1.998 0.673 0.581 0.920 0.640 CA 1.444 26 residues pruned to eliminate duplicates Z: 15 13.168 2.094 0.817 0.425 0.786 0.571 CA 1.273 15 residues pruned to eliminate duplicates Z: 9 17.070 1.918 0.868 0.837 1.000 0.875 CB 1.260 Z: 6 11.893 2.026 0.581 0.804 0.800 0.600 CA 1.591 6 residues pruned to eliminate duplicates Z: 18 13.889 1.873 0.281 0.930 0.941 0.882 CA 1.043 18 residues pruned to eliminate duplicates Z: 12 10.940 1.745 0.709 0.442 0.909 0.545 CB 1.292 12 residues pruned to eliminate duplicates Z: 24 12.823 1.818 0.408 0.546 0.826 0.696 CB 1.209 20 residues pruned to eliminate duplicates Z: 10 4.578 1.675 0.250 0.257 0.778 0.333 CB 1.239 10 residues pruned to eliminate duplicates Z: 7 3.676 1.366 0.404 0.726 0.667 0.500 CB 0.957 7 residues pruned to eliminate duplicates Z: 9 12.468 1.897 0.575 0.894 0.875 0.875 CB 1.209 9 residues pruned to eliminate duplicates Z: 9 4.861 1.547 0.170 0.419 0.875 0.500 O 1.181 Z: 24 25.776 2.039 0.838 0.532 0.913 0.609 CA 1.522 24 residues pruned to eliminate duplicates Z: 11 16.396 1.830 0.739 0.815 0.900 0.900 CA 1.376 9 residues pruned to eliminate duplicates Z: 8 3.590 1.574 0.243 0.277 0.714 0.286 CA 1.248 Z: 11 11.169 1.930 0.421 0.921 1.000 1.000 CA 0.907 11 residues pruned to eliminate duplicates Z: 25 46.649 2.269 1.245 0.696 1.000 0.875 CA 1.563 28 residues pruned to eliminate duplicates Z: 9 5.638 1.885 -0.041 0.658 0.875 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 45 36.605 1.904 0.773 0.727 0.977 0.614 CB 1.363 45 residues pruned to eliminate duplicates Z: 40 40.313 2.182 0.969 0.566 0.974 0.590 CA 1.448 40 residues pruned to eliminate duplicates Z: 21 16.770 1.875 0.518 0.472 0.950 0.600 CA 1.426 21 residues pruned to eliminate duplicates Z: 19 20.302 1.877 0.740 0.824 0.889 0.556 CB 1.245 19 residues pruned to eliminate duplicates Z: 21 11.939 1.766 0.562 0.376 0.850 0.500 CB 1.300 21 residues pruned to eliminate duplicates Z: 34 25.065 1.904 0.690 0.578 0.939 0.576 CB 1.339 38 residues pruned to eliminate duplicates Z: 16 22.926 2.090 0.937 0.499 1.000 0.600 CB 1.464 16 residues pruned to eliminate duplicates Z: 73 47.357 2.127 0.746 0.551 0.917 0.667 CB 1.560 73 residues pruned to eliminate duplicates Z: 11 7.361 1.843 1.077 0.357 0.900 0.600 CB 0.788 11 residues pruned to eliminate duplicates Z: 7 6.113 1.730 0.614 0.529 1.000 0.500 CB 0.868 8 residues pruned to eliminate duplicates Z: 18 20.984 2.106 0.889 0.596 0.941 0.706 CB 1.240 17 residues pruned to eliminate duplicates Z: 17 13.094 1.903 0.408 0.580 0.875 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 17 20.892 1.759 0.885 0.901 1.000 0.562 CB 1.125 16 residues pruned to eliminate duplicates Z: 6 2.304 1.412 -0.044 0.587 0.800 0.600 CB 0.877 Z: 17 29.649 1.955 0.946 0.948 1.000 0.562 CB 1.346 17 residues pruned to eliminate duplicates Z: 7 4.856 1.746 -0.200 0.836 1.000 0.667 N 1.062 Z: 23 20.273 2.088 0.656 0.457 0.909 0.591 CA 1.436 23 residues pruned to eliminate duplicates Z: 26 23.796 2.008 0.608 0.598 0.960 0.600 CB 1.398 37 residues pruned to eliminate duplicates Z: 43 38.922 2.174 0.929 0.529 0.929 0.500 CA 1.499 43 residues pruned to eliminate duplicates Z: 8 10.743 1.845 0.717 0.863 0.857 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 12 22.045 2.114 0.885 0.614 0.909 0.818 CA 1.647 12 residues pruned to eliminate duplicates 6 0.495 1.381 0.471 0.481 0.800 0.600 CB 0.139 ? Z: 12 11.884 1.764 0.351 0.892 1.000 0.818 CB 1.081 12 residues pruned to eliminate duplicates Z: 12 13.192 1.942 0.778 0.560 0.818 0.636 CA 1.329 12 residues pruned to eliminate duplicates 9 1.559 1.430 0.066 0.353 0.750 0.625 CB 0.565 ? Z: 31 34.318 1.944 0.877 0.738 1.000 0.600 CB 1.387 31 residues pruned to eliminate duplicates Z: 19 14.886 1.934 0.519 0.466 0.944 0.667 CB 1.309 19 residues pruned to eliminate duplicates Z: 26 24.482 1.851 0.795 0.716 0.880 0.640 CB 1.377 26 residues pruned to eliminate duplicates Z: 25 22.644 2.005 0.631 0.499 1.000 0.542 CA 1.415 25 residues pruned to eliminate duplicates Z: 7 3.856 1.764 -0.092 0.543 0.833 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 18 15.211 2.040 0.491 0.470 0.941 0.765 CA 1.329 18 residues pruned to eliminate duplicates Z: 17 19.014 1.893 0.650 0.877 0.875 0.562 CA 1.263 17 residues pruned to eliminate duplicates 8 1.784 1.470 0.004 0.332 0.714 0.571 CB 0.769 ? Z: 18 10.721 1.789 0.335 0.545 0.882 0.588 CB 1.180 18 residues pruned to eliminate duplicates Z: 7 6.919 1.473 0.651 0.758 1.000 1.000 CA 0.923 7 residues pruned to eliminate duplicates Z: 10 5.060 1.706 0.559 0.298 0.778 0.667 CB 1.022 10 residues pruned to eliminate duplicates Z: 44 44.269 2.161 1.079 0.585 0.953 0.651 CB 1.452 116 residues pruned to eliminate duplicates Z: 20 15.554 2.006 0.708 0.461 0.947 0.737 CB 1.143 Z: 9 5.734 1.499 0.689 0.505 0.875 0.750 CA 0.910 Z: 13 16.026 1.949 0.638 0.873 0.833 0.417 CA 1.267 13 residues pruned to eliminate duplicates Z: 56 38.277 2.094 0.714 0.511 0.945 0.618 CA 1.505 56 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 29.138 2.102 1.002 0.568 0.913 0.696 CA 1.481 24 residues pruned to eliminate duplicates Z: 21 30.460 2.155 0.980 0.594 1.000 0.750 CA 1.459 21 residues pruned to eliminate duplicates Z: 21 32.554 2.154 1.100 0.614 1.000 0.800 CA 1.445 21 residues pruned to eliminate duplicates Z: 21 32.043 2.226 1.113 0.611 0.900 0.750 CA 1.524 21 residues pruned to eliminate duplicates Z: 22 28.281 2.128 1.001 0.565 0.952 0.714 CA 1.430 22 residues pruned to eliminate duplicates Z: 24 29.229 2.077 1.017 0.599 0.870 0.696 CA 1.522 24 residues pruned to eliminate duplicates Z: 24 29.206 2.087 0.927 0.550 0.957 0.565 CB 1.508 24 residues pruned to eliminate duplicates Z: 20 35.344 2.227 1.224 0.592 0.947 0.789 CA 1.582 20 residues pruned to eliminate duplicates Z: 22 28.231 2.139 0.970 0.554 0.952 0.762 CA 1.456 22 residues pruned to eliminate duplicates Z: 48 38.787 2.028 0.875 0.565 0.936 0.553 CA 1.493 45 residues pruned to eliminate duplicates Z: 6 7.842 1.814 1.002 0.360 0.800 0.600 CA 1.404 6 residues pruned to eliminate duplicates Z: 25 28.355 2.036 0.971 0.500 0.958 0.667 CA 1.506 28 residues pruned to eliminate duplicates Z: 6 4.168 1.827 0.351 0.413 0.800 0.200 CA 1.034 Z: 6 5.423 2.069 1.301 0.191 0.800 0.600 CA 0.922 Z: 6 5.729 2.027 1.202 0.209 0.800 0.800 CA 1.012 6 residues pruned to eliminate duplicates Z: 18 37.992 2.310 1.075 0.808 1.000 0.765 CA 1.470 Z: 19 41.540 2.285 1.108 0.783 1.000 0.556 CA 1.584 18 residues pruned to eliminate duplicates Z: 16 45.145 2.366 1.132 0.935 1.000 0.667 CA 1.610 17 residues pruned to eliminate duplicates Z: 17 46.667 2.290 1.251 0.919 1.000 0.562 CA 1.595 18 residues pruned to eliminate duplicates Z: 17 41.201 2.248 1.175 0.877 1.000 0.688 CA 1.530 17 residues pruned to eliminate duplicates Z: 25 41.103 2.286 1.182 0.640 0.958 0.708 CA 1.539 22 residues pruned to eliminate duplicates Z: 15 46.301 2.386 1.154 0.903 1.000 0.786 CA 1.716 15 residues pruned to eliminate duplicates Z: 72 54.641 2.214 1.033 0.555 0.915 0.620 CA 1.491 46 residues pruned to eliminate duplicates Z: 16 44.856 2.343 1.219 0.939 1.000 0.667 CA 1.547 16 residues pruned to eliminate duplicates Z: 29 47.022 2.238 1.264 0.629 0.964 0.750 CA 1.611 31 residues pruned to eliminate duplicates Z: 15 50.214 2.418 1.254 0.928 1.000 0.429 CA 1.725 15 residues pruned to eliminate duplicates Z: 63 37.461 2.105 0.818 0.479 0.871 0.581 CA 1.458 63 residues pruned to eliminate duplicates Z: 49 40.116 2.100 1.023 0.520 0.875 0.562 CA 1.527 49 residues pruned to eliminate duplicates Z: 41 44.045 2.240 1.030 0.591 0.900 0.575 CA 1.560 41 residues pruned to eliminate duplicates Z: 40 46.308 2.224 1.008 0.626 1.000 0.564 CA 1.474 40 residues pruned to eliminate duplicates Z: 59 44.016 2.168 0.848 0.537 0.914 0.621 CA 1.523 59 residues pruned to eliminate duplicates Z: 16 19.609 2.220 0.596 0.540 0.933 0.667 CA 1.471 16 residues pruned to eliminate duplicates Z: 20 17.647 2.097 0.686 0.485 0.842 0.421 CA 1.380 20 residues pruned to eliminate duplicates Z: 59 40.400 2.152 0.829 0.520 0.897 0.534 CA 1.474 59 residues pruned to eliminate duplicates Z: 18 16.719 2.114 0.565 0.480 0.882 0.588 CA 1.417 18 residues pruned to eliminate duplicates Z: 15 15.991 2.153 0.500 0.457 1.000 0.571 CA 1.383 15 residues pruned to eliminate duplicates Z: 18 18.919 2.055 0.797 0.472 0.882 0.471 CA 1.450 18 residues pruned to eliminate duplicates Z: 44 41.610 2.179 0.948 0.576 0.953 0.605 CA 1.457 44 residues pruned to eliminate duplicates Z: 26 23.913 2.188 0.796 0.511 0.880 0.480 CA 1.368 26 residues pruned to eliminate duplicates Z: 56 41.246 2.200 0.951 0.536 0.836 0.545 CA 1.496 56 residues pruned to eliminate duplicates Z: 35 24.922 2.099 0.787 0.451 0.853 0.500 CA 1.404 35 residues pruned to eliminate duplicates Z: 41 42.873 2.219 1.045 0.562 0.925 0.500 CA 1.520 41 residues pruned to eliminate duplicates Z: 17 19.590 2.182 0.902 0.481 0.875 0.625 CA 1.375 17 residues pruned to eliminate duplicates Z: 16 20.761 2.171 0.752 0.531 0.933 0.600 CA 1.465 16 residues pruned to eliminate duplicates Z: 29 24.579 2.070 0.828 0.491 0.857 0.571 CA 1.445 29 residues pruned to eliminate duplicates Z: 37 22.876 2.087 0.763 0.387 0.861 0.528 CB 1.357 37 residues pruned to eliminate duplicates Z: 54 47.361 2.240 0.899 0.547 0.943 0.547 CA 1.549 54 residues pruned to eliminate duplicates Z: 30 21.963 2.190 0.696 0.435 0.828 0.552 CA 1.419 30 residues pruned to eliminate duplicates Z: 55 47.754 2.239 0.910 0.540 0.944 0.648 CA 1.547 55 residues pruned to eliminate duplicates Z: 32 29.693 2.183 0.975 0.460 0.871 0.613 CA 1.480 32 residues pruned to eliminate duplicates Z: 54 42.669 2.194 1.075 0.515 0.868 0.547 CA 1.462 54 residues pruned to eliminate duplicates Z: 47 36.474 2.212 0.890 0.479 0.870 0.543 CB 1.511 48 residues pruned to eliminate duplicates Z: 11 9.767 1.956 0.385 0.501 0.800 0.300 CA 1.424 11 residues pruned to eliminate duplicates Z: 53 49.405 2.265 1.043 0.567 0.904 0.596 CA 1.535 53 residues pruned to eliminate duplicates Z: 72 50.747 2.208 0.985 0.501 0.887 0.521 CA 1.546 72 residues pruned to eliminate duplicates Z: 28 21.854 2.031 0.772 0.492 0.852 0.593 CA 1.382 28 residues pruned to eliminate duplicates Z: 34 25.978 2.130 0.739 0.431 0.879 0.515 CB 1.491 34 residues pruned to eliminate duplicates Z: 55 47.235 2.228 0.914 0.555 0.944 0.574 CA 1.514 55 residues pruned to eliminate duplicates Z: 71 57.234 2.230 1.003 0.539 0.957 0.543 CA 1.540 71 residues pruned to eliminate duplicates Z: 77 49.309 2.137 0.953 0.477 0.961 0.553 CA 1.445 77 residues pruned to eliminate duplicates Z: 72 52.080 2.213 0.990 0.495 0.930 0.592 CA 1.518 72 residues pruned to eliminate duplicates Z: 72 44.655 2.179 0.909 0.538 0.873 0.620 CA 1.406 72 residues pruned to eliminate duplicates Z: 23 21.158 2.000 0.934 0.516 1.000 0.591 CB 1.148 23 residues pruned to eliminate duplicates Z: 38 23.933 2.030 0.744 0.466 0.973 0.568 CB 1.183 38 residues pruned to eliminate duplicates Z: 26 21.022 2.017 0.813 0.521 0.920 0.520 CA 1.224 26 residues pruned to eliminate duplicates Z: 38 30.892 2.121 0.764 0.541 0.919 0.649 CA 1.419 38 residues pruned to eliminate duplicates Z: 21 18.922 2.022 0.966 0.490 0.950 0.700 CB 1.132 21 residues pruned to eliminate duplicates Z: 19 24.163 2.123 0.918 0.548 1.000 0.667 CB 1.335 19 residues pruned to eliminate duplicates Z: 21 23.154 2.037 1.125 0.501 1.000 0.750 CB 1.195 19 residues pruned to eliminate duplicates Z: 16 19.443 1.814 0.810 0.886 1.000 0.667 CB 1.103 16 residues pruned to eliminate duplicates Z: 20 14.277 1.693 0.672 0.706 0.947 0.632 CB 1.012 20 residues pruned to eliminate duplicates Z: 19 16.369 1.725 0.718 0.749 0.944 0.611 CB 1.104 19 residues pruned to eliminate duplicates Z: 16 18.617 1.788 0.738 0.895 1.000 0.600 CB 1.108 16 residues pruned to eliminate duplicates Z: 20 15.816 1.716 0.688 0.706 0.895 0.474 CB 1.161 20 residues pruned to eliminate duplicates Z: 20 14.244 1.695 0.665 0.687 0.842 0.368 CB 1.158 19 residues pruned to eliminate duplicates Z: 16 18.946 1.822 0.731 0.893 0.933 0.600 CB 1.193 16 residues pruned to eliminate duplicates Z: 17 15.602 1.723 0.634 0.900 1.000 0.875 CB 0.990 17 residues pruned to eliminate duplicates Z: 26 12.088 1.653 0.614 0.560 0.840 0.480 CB 1.018 26 residues pruned to eliminate duplicates Z: 20 17.749 1.720 0.822 0.720 0.947 0.684 CB 1.124 20 residues pruned to eliminate duplicates Z: 16 19.224 1.809 0.620 0.918 1.000 0.867 CB 1.195 16 residues pruned to eliminate duplicates Z: 20 17.324 1.726 0.758 0.703 0.947 0.632 CB 1.150 20 residues pruned to eliminate duplicates Z: 15 19.538 1.825 0.679 0.909 1.000 0.714 CB 1.209 15 residues pruned to eliminate duplicates Z: 18 17.570 1.739 0.812 0.812 0.941 0.588 CB 1.095 19 residues pruned to eliminate duplicates Z: 19 14.152 1.856 0.106 0.875 1.000 0.889 CA 1.182 19 residues pruned to eliminate duplicates Z: 53 35.068 2.034 0.488 0.708 0.942 0.769 CB 1.411 53 residues pruned to eliminate duplicates Z: 52 40.613 2.088 0.666 0.725 0.922 0.804 CA 1.448 52 residues pruned to eliminate duplicates Z: 14 14.665 1.929 0.664 0.671 0.923 0.692 CA 1.172 14 residues pruned to eliminate duplicates Z: 52 42.601 2.073 0.659 0.749 0.961 0.843 CA 1.445 52 residues pruned to eliminate duplicates Z: 55 39.185 2.039 0.677 0.680 0.944 0.704 CA 1.399 55 residues pruned to eliminate duplicates Z: 52 41.882 2.055 0.669 0.721 0.961 0.667 CA 1.458 52 residues pruned to eliminate duplicates Z: 52 40.337 2.058 0.685 0.719 0.941 0.725 CA 1.420 52 residues pruned to eliminate duplicates Z: 61 40.062 1.978 0.696 0.670 0.950 0.700 CB 1.388 61 residues pruned to eliminate duplicates Z: 68 37.469 1.970 0.635 0.620 0.955 0.687 CB 1.329 68 residues pruned to eliminate duplicates Z: 54 41.111 2.038 0.713 0.679 0.962 0.736 CA 1.426 54 residues pruned to eliminate duplicates Z: 53 40.999 2.052 0.707 0.707 0.942 0.769 CA 1.427 53 residues pruned to eliminate duplicates Z: 53 43.490 2.052 0.785 0.702 0.942 0.692 CA 1.454 53 residues pruned to eliminate duplicates Z: 52 42.500 2.047 0.743 0.693 0.961 0.667 CB 1.455 52 residues pruned to eliminate duplicates Z: 53 43.522 2.056 0.778 0.706 0.942 0.692 CB 1.453 53 residues pruned to eliminate duplicates Z: 54 41.178 2.026 0.715 0.699 0.943 0.623 CA 1.440 54 residues pruned to eliminate duplicates Z: 42 39.922 2.016 0.665 0.797 1.000 0.683 CA 1.432 42 residues pruned to eliminate duplicates Z: 44 32.223 1.923 0.668 0.710 0.953 0.674 CA 1.328 44 residues pruned to eliminate duplicates Z: 54 42.647 2.048 0.756 0.711 0.943 0.604 CB 1.426 54 residues pruned to eliminate duplicates Z: 43 40.582 2.026 0.683 0.787 1.000 0.595 CA 1.427 43 residues pruned to eliminate duplicates Z: 56 39.047 2.001 0.702 0.679 0.927 0.527 CA 1.414 56 residues pruned to eliminate duplicates Z: 53 40.668 2.049 0.679 0.716 0.942 0.673 CB 1.430 53 residues pruned to eliminate duplicates Z: 54 38.280 2.013 0.692 0.690 0.925 0.679 CA 1.403 54 residues pruned to eliminate duplicates Z: 46 32.707 1.993 0.763 0.676 0.911 0.667 CA 1.294 46 residues pruned to eliminate duplicates Z: 52 43.720 2.065 0.723 0.733 0.961 0.706 CA 1.453 52 residues pruned to eliminate duplicates Z: 53 45.260 2.064 0.776 0.729 0.942 0.712 CA 1.479 53 residues pruned to eliminate duplicates Z: 55 42.096 2.032 0.749 0.697 0.963 0.704 CA 1.399 55 residues pruned to eliminate duplicates Z: 43 41.511 2.028 0.686 0.803 1.000 0.643 CA 1.437 43 residues pruned to eliminate duplicates Z: 54 41.914 2.021 0.763 0.699 0.943 0.679 CA 1.429 54 residues pruned to eliminate duplicates Z: 44 39.141 1.996 0.682 0.780 1.000 0.628 CB 1.389 44 residues pruned to eliminate duplicates Z: 140 59.630 2.046 0.677 0.581 0.914 0.655 CB 1.492 140 residues pruned to eliminate duplicates Z: 54 42.407 2.035 0.747 0.712 0.943 0.604 CA 1.433 54 residues pruned to eliminate duplicates Z: 41 36.275 1.972 0.758 0.710 0.975 0.400 CA 1.403 41 residues pruned to eliminate duplicates Z: 42 27.135 1.918 0.696 0.638 0.854 0.537 CA 1.341 42 residues pruned to eliminate duplicates Z: 51 38.246 1.983 0.787 0.647 0.940 0.440 CB 1.416 51 residues pruned to eliminate duplicates Z: 50 39.472 1.994 0.784 0.676 0.918 0.531 CB 1.468 50 residues pruned to eliminate duplicates Z: 50 40.486 1.985 0.847 0.658 0.939 0.592 CB 1.451 50 residues pruned to eliminate duplicates Z: 53 43.019 2.058 0.846 0.710 0.923 0.519 CB 1.406 53 residues pruned to eliminate duplicates Z: 52 47.490 2.062 0.845 0.721 0.980 0.569 CA 1.460 52 residues pruned to eliminate duplicates Z: 10 14.848 2.291 0.802 0.475 0.778 0.556 CB 1.580 10 residues pruned to eliminate duplicates Z: 10 12.276 2.224 0.727 0.424 0.778 0.667 CB 1.482 10 residues pruned to eliminate duplicates Z: 52 44.106 2.020 0.806 0.740 0.961 0.549 CA 1.421 52 residues pruned to eliminate duplicates Z: 12 10.393 2.170 0.854 0.362 0.727 0.364 CB 1.243 12 residues pruned to eliminate duplicates Z: 10 15.875 2.214 0.706 0.445 1.000 0.556 CB 1.483 10 residues pruned to eliminate duplicates Z: 55 42.920 2.036 0.907 0.680 0.926 0.407 CB 1.377 55 residues pruned to eliminate duplicates Z: 12 6.490 1.958 0.434 0.428 0.636 0.636 CB 1.180 12 residues pruned to eliminate duplicates Z: 9 16.169 2.314 0.822 0.566 0.875 0.750 CB 1.454 9 residues pruned to eliminate duplicates Z: 38 17.468 1.896 0.594 0.440 0.784 0.568 CB 1.289 38 residues pruned to eliminate duplicates Z: 28 16.974 1.797 0.431 0.522 0.926 0.630 CB 1.343 28 residues pruned to eliminate duplicates Z: 25 21.132 1.979 0.550 0.555 0.958 0.625 CB 1.391 25 residues pruned to eliminate duplicates Z: 33 19.786 1.874 0.832 0.484 0.812 0.531 CB 1.273 33 residues pruned to eliminate duplicates Z: 19 13.461 1.882 0.542 0.388 0.944 0.444 CB 1.304 19 residues pruned to eliminate duplicates Z: 24 17.036 1.898 0.554 0.523 0.957 0.739 CB 1.231 24 residues pruned to eliminate duplicates Z: 17 13.473 1.829 0.480 0.535 0.938 0.562 CB 1.282 17 residues pruned to eliminate duplicates Z: 35 17.518 1.910 0.529 0.396 0.853 0.588 CB 1.346 35 residues pruned to eliminate duplicates Z: 80 44.087 1.935 0.766 0.629 0.937 0.544 CB 1.373 80 residues pruned to eliminate duplicates Z: 19 13.800 1.764 0.738 0.496 1.000 0.556 CB 1.065 19 residues pruned to eliminate duplicates Z: 14 11.605 1.837 0.510 0.506 0.923 0.692 CB 1.250 14 residues pruned to eliminate duplicates Z: 37 17.229 1.905 0.422 0.464 0.917 0.583 CB 1.201 37 residues pruned to eliminate duplicates Z: 21 11.853 1.820 0.444 0.441 0.900 0.600 CB 1.191 21 residues pruned to eliminate duplicates Z: 20 10.931 1.717 0.397 0.486 0.895 0.526 CB 1.185 20 residues pruned to eliminate duplicates Z: 45 31.201 2.040 0.739 0.532 0.909 0.591 CB 1.413 45 residues pruned to eliminate duplicates Z: 30 19.997 1.953 0.559 0.480 0.931 0.552 CB 1.337 30 residues pruned to eliminate duplicates Z: 74 43.688 2.095 0.668 0.518 0.945 0.616 CB 1.521 74 residues pruned to eliminate duplicates Z: 34 22.717 1.917 0.574 0.506 0.970 0.576 CB 1.344 34 residues pruned to eliminate duplicates Z: 49 33.811 2.083 0.737 0.461 0.958 0.625 CB 1.465 49 residues pruned to eliminate duplicates Z: 77 45.578 1.992 0.746 0.648 0.961 0.658 CB 1.364 77 residues pruned to eliminate duplicates Z: 30 17.943 1.869 0.548 0.477 0.966 0.621 CB 1.220 30 residues pruned to eliminate duplicates Z: 10 12.741 1.938 0.651 0.494 0.889 0.667 CA 1.502 10 residues pruned to eliminate duplicates Z: 61 34.956 2.035 0.666 0.493 0.883 0.567 CB 1.517 61 residues pruned to eliminate duplicates Z: 53 36.195 2.065 0.702 0.502 0.904 0.692 CB 1.577 53 residues pruned to eliminate duplicates Z: 32 25.302 2.092 0.734 0.457 0.903 0.613 CB 1.448 32 residues pruned to eliminate duplicates Z: 34 27.786 2.111 0.636 0.490 0.970 0.636 CB 1.459 34 residues pruned to eliminate duplicates Z: 42 25.568 1.977 0.707 0.461 0.878 0.659 CB 1.402 42 residues pruned to eliminate duplicates Z: 71 46.398 2.079 0.769 0.570 0.929 0.671 CB 1.518 71 residues pruned to eliminate duplicates Z: 70 42.559 2.117 0.717 0.547 0.884 0.681 CA 1.524 70 residues pruned to eliminate duplicates Z: 67 41.298 2.123 0.649 0.557 0.879 0.712 CA 1.563 67 residues pruned to eliminate duplicates Z: 72 44.075 2.086 0.678 0.556 0.915 0.662 CB 1.546 72 residues pruned to eliminate duplicates Z: 68 47.260 2.136 0.719 0.548 0.955 0.672 CA 1.571 68 residues pruned to eliminate duplicates Z: 12 11.921 1.920 0.470 0.394 0.909 0.545 CB 1.568 12 residues pruned to eliminate duplicates Z: 16 15.540 1.933 0.691 0.480 0.933 0.667 CB 1.342 16 residues pruned to eliminate duplicates Z: 67 44.503 2.140 0.724 0.554 0.924 0.667 CB 1.524 67 residues pruned to eliminate duplicates Z: 30 20.837 2.068 0.680 0.404 0.828 0.517 CB 1.488 30 residues pruned to eliminate duplicates Z: 10 9.871 2.135 0.715 0.321 0.889 0.444 CA 1.231 10 residues pruned to eliminate duplicates Z: 26 27.710 2.058 0.891 0.516 0.920 0.560 CA 1.523 26 residues pruned to eliminate duplicates Z: 51 35.754 2.075 0.759 0.549 0.880 0.600 CB 1.500 51 residues pruned to eliminate duplicates Z: 33 29.477 2.105 0.614 0.539 0.969 0.625 CB 1.523 33 residues pruned to eliminate duplicates Z: 50 40.157 2.183 0.613 0.586 0.939 0.673 CA 1.598 50 residues pruned to eliminate duplicates Z: 36 29.648 2.080 0.607 0.545 0.943 0.514 CA 1.522 36 residues pruned to eliminate duplicates Z: 66 39.742 2.110 0.792 0.475 0.892 0.492 CA 1.499 66 residues pruned to eliminate duplicates Z: 30 26.438 2.126 0.695 0.509 0.966 0.655 CB 1.398 30 residues pruned to eliminate duplicates Z: 50 40.273 2.173 0.748 0.593 0.878 0.714 CA 1.579 50 residues pruned to eliminate duplicates Z: 52 41.279 2.174 0.772 0.585 0.902 0.725 CB 1.534 52 residues pruned to eliminate duplicates Z: 34 26.790 2.043 0.840 0.509 0.939 0.697 CB 1.308 34 residues pruned to eliminate duplicates Z: 18 20.723 2.130 0.731 0.526 0.882 0.471 CB 1.506 18 residues pruned to eliminate duplicates Z: 53 38.314 2.139 0.651 0.566 0.923 0.635 CA 1.528 53 residues pruned to eliminate duplicates Z: 68 40.693 2.102 0.747 0.550 0.851 0.582 CB 1.515 68 residues pruned to eliminate duplicates Z: 52 44.255 2.176 0.763 0.587 0.941 0.569 CA 1.579 52 residues pruned to eliminate duplicates Z: 36 22.447 2.027 0.672 0.464 0.800 0.514 CB 1.452 36 residues pruned to eliminate duplicates Z: 37 34.676 2.125 0.718 0.635 0.944 0.667 CA 1.477 37 residues pruned to eliminate duplicates Z: 53 36.723 2.057 0.730 0.521 0.923 0.481 CB 1.518 53 residues pruned to eliminate duplicates Z: 57 39.854 2.159 0.699 0.581 0.893 0.625 CB 1.505 57 residues pruned to eliminate duplicates Z: 20 20.689 1.919 0.669 0.604 0.895 0.737 CA 1.500 20 residues pruned to eliminate duplicates Z: 68 45.032 2.132 0.752 0.528 0.940 0.582 CB 1.524 68 residues pruned to eliminate duplicates Z: 35 22.754 1.898 0.483 0.520 0.941 0.500 CB 1.444 35 residues pruned to eliminate duplicates Z: 17 21.538 2.019 0.559 0.707 0.875 0.688 CA 1.619 17 residues pruned to eliminate duplicates Z: 37 31.047 2.088 0.634 0.617 0.889 0.639 CA 1.527 37 residues pruned to eliminate duplicates Z: 36 31.733 2.121 0.688 0.590 0.914 0.686 CA 1.503 36 residues pruned to eliminate duplicates Z: 23 23.900 2.057 0.628 0.535 0.909 0.409 CB 1.618 23 residues pruned to eliminate duplicates Z: 37 35.672 2.081 0.774 0.594 0.972 0.667 CA 1.514 37 residues pruned to eliminate duplicates Z: 24 26.104 1.966 0.719 0.551 0.957 0.565 CB 1.601 24 residues pruned to eliminate duplicates Z: 36 32.487 2.124 0.782 0.595 0.914 0.629 CA 1.450 36 residues pruned to eliminate duplicates Z: 66 46.264 2.171 0.678 0.548 0.938 0.615 CB 1.602 66 residues pruned to eliminate duplicates Z: 36 30.261 2.127 0.635 0.564 0.914 0.657 CA 1.512 36 residues pruned to eliminate duplicates Z: 39 34.964 2.069 0.781 0.569 0.947 0.605 CA 1.520 39 residues pruned to eliminate duplicates Z: 57 46.331 2.182 0.758 0.561 0.946 0.536 CA 1.607 57 residues pruned to eliminate duplicates Z: 34 33.319 2.126 0.758 0.620 0.939 0.697 CA 1.476 34 residues pruned to eliminate duplicates Z: 62 42.115 2.148 0.739 0.525 0.918 0.607 CA 1.534 62 residues pruned to eliminate duplicates Z: 23 31.614 2.219 0.842 0.579 0.955 0.636 CA 1.601 23 residues pruned to eliminate duplicates Z: 34 36.282 2.171 0.841 0.606 0.909 0.636 CA 1.572 34 residues pruned to eliminate duplicates Z: 36 40.858 2.158 0.924 0.617 0.943 0.514 CA 1.579 36 residues pruned to eliminate duplicates Z: 36 32.788 2.139 0.676 0.606 0.886 0.514 CA 1.578 36 residues pruned to eliminate duplicates Z: 34 34.622 2.162 0.656 0.668 0.909 0.606 CA 1.586 34 residues pruned to eliminate duplicates Z: 35 39.676 2.184 0.850 0.609 0.971 0.706 CA 1.565 35 residues pruned to eliminate duplicates Z: 36 33.549 2.151 0.704 0.585 0.914 0.629 CA 1.561 36 residues pruned to eliminate duplicates Z: 70 42.390 2.115 0.742 0.519 0.899 0.609 CB 1.513 70 residues pruned to eliminate duplicates Z: 14 18.589 2.110 0.704 0.630 0.923 0.846 CA 1.375 14 residues pruned to eliminate duplicates Z: 13 17.385 2.131 0.407 0.694 1.000 0.917 CA 1.402 13 residues pruned to eliminate duplicates Z: 35 34.609 2.151 0.783 0.580 0.941 0.706 CA 1.523 35 residues pruned to eliminate duplicates Z: 37 35.886 2.103 0.870 0.578 0.917 0.583 CA 1.539 37 residues pruned to eliminate duplicates Z: 36 37.008 2.078 0.845 0.583 0.971 0.686 CA 1.551 36 residues pruned to eliminate duplicates Z: 55 40.863 2.092 0.848 0.545 0.926 0.593 CB 1.486 55 residues pruned to eliminate duplicates Z: 26 16.886 1.982 0.521 0.465 0.880 0.440 CB 1.319 26 residues pruned to eliminate duplicates Z: 15 7.497 1.717 0.458 0.426 0.786 0.500 CA 1.101 15 residues pruned to eliminate duplicates Z: 15 10.560 1.759 0.691 0.565 0.786 0.786 CB 1.134 15 residues pruned to eliminate duplicates Z: 22 10.492 1.836 0.422 0.545 0.857 0.524 CB 0.979 20 residues pruned to eliminate duplicates Z: 6 4.282 1.504 0.307 0.367 1.000 0.800 N 1.124 6 residues pruned to eliminate duplicates Z: 29 19.908 1.929 0.657 0.521 0.893 0.607 CB 1.291 29 residues pruned to eliminate duplicates Z: 26 25.880 2.055 0.679 0.594 0.920 0.560 CB 1.491 26 residues pruned to eliminate duplicates Z: 29 18.250 1.929 0.715 0.497 0.786 0.500 CB 1.331 29 residues pruned to eliminate duplicates Z: 31 19.187 1.936 0.673 0.491 0.867 0.600 CB 1.258 31 residues pruned to eliminate duplicates Z: 23 21.040 2.095 0.753 0.518 0.864 0.455 CB 1.390 23 residues pruned to eliminate duplicates Z: 26 26.651 2.025 0.770 0.584 0.920 0.600 CB 1.492 26 residues pruned to eliminate duplicates Z: 27 23.526 1.986 0.763 0.524 0.923 0.500 CB 1.394 27 residues pruned to eliminate duplicates Z: 27 23.725 2.009 0.686 0.563 0.923 0.538 CB 1.400 27 residues pruned to eliminate duplicates Z: 33 22.856 1.968 0.800 0.536 0.844 0.625 CB 1.305 33 residues pruned to eliminate duplicates Z: 26 27.127 2.085 0.868 0.567 0.880 0.640 CA 1.484 26 residues pruned to eliminate duplicates Z: 27 27.823 2.029 0.809 0.577 0.962 0.654 CB 1.435 27 residues pruned to eliminate duplicates Z: 26 29.987 2.071 0.841 0.584 0.960 0.520 CA 1.512 26 residues pruned to eliminate duplicates Z: 26 25.769 2.034 0.770 0.569 0.920 0.640 CA 1.455 26 residues pruned to eliminate duplicates Z: 31 24.307 1.946 0.722 0.482 0.967 0.733 CA 1.395 31 residues pruned to eliminate duplicates Z: 27 21.566 2.024 0.680 0.550 0.846 0.654 CB 1.399 27 residues pruned to eliminate duplicates Z: 27 25.167 1.992 0.876 0.508 0.962 0.577 CB 1.363 27 residues pruned to eliminate duplicates 268 residues left after pruning, divided into chains as follows: A: 11 B: 70 C: 17 D: 150 E: 20 CC for partial structure against native data = 39.00 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.439, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.595, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, 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. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1774 peaks > 0.5 sigma used to seed fragment search Space for about 400 unique residues taking solvent into account 367 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 39.025 2.207 0.999 0.811 0.938 0.500 CA 1.799 B: 15 30.211 2.081 0.992 0.937 1.000 0.786 CA 1.356 C: 39 47.896 2.316 0.879 0.637 0.974 0.605 CA 1.612 17 residues pruned to eliminate duplicates D: 22 28.106 2.145 1.060 0.545 0.905 0.667 CA 1.468 E: 8 15.685 1.807 0.774 0.719 1.000 0.571 CA 1.518 F: 11 18.383 2.064 0.645 0.900 1.000 0.900 CA 1.222 G: 23 32.234 2.090 1.053 0.581 0.955 0.727 CA 1.552 22 residues pruned to eliminate duplicates H: 16 31.785 2.331 0.612 0.922 1.000 0.800 CA 1.536 16 residues pruned to eliminate duplicates I: 16 24.762 1.982 0.828 0.885 0.933 0.667 CA 1.365 16 residues pruned to eliminate duplicates J: 26 39.965 2.221 1.098 0.633 0.920 0.680 CA 1.646 26 residues pruned to eliminate duplicates K: 41 41.641 2.269 0.810 0.583 0.950 0.700 CA 1.558 40 residues pruned to eliminate duplicates L: 15 33.963 2.337 0.732 0.919 1.000 0.857 CA 1.580 15 residues pruned to eliminate duplicates M: 21 29.905 2.058 0.865 0.650 1.000 0.700 CA 1.514 21 residues pruned to eliminate duplicates N: 16 34.896 2.301 0.857 0.910 1.000 0.800 CA 1.496 16 residues pruned to eliminate duplicates O: 17 22.514 1.917 0.632 0.931 1.000 0.562 CA 1.258 P: 11 20.544 2.063 0.796 0.892 0.800 0.500 CA 1.575 Q: 12 23.465 2.080 0.874 0.875 0.909 0.455 CA 1.452 11 residues pruned to eliminate duplicates R: 13 11.003 1.797 0.324 0.474 1.000 0.417 CA 1.371 S: 11 23.793 2.140 0.772 0.891 0.900 0.700 CA 1.584 13 residues pruned to eliminate duplicates T: 12 15.229 2.112 0.320 0.884 0.909 0.727 CA 1.309 12 residues pruned to eliminate duplicates U: 21 29.410 2.168 0.980 0.593 0.950 0.600 CA 1.476 21 residues pruned to eliminate duplicates V: 17 29.443 2.158 0.770 0.874 0.938 0.688 CA 1.496 17 residues pruned to eliminate duplicates W: 15 35.990 2.300 1.018 0.913 0.929 0.643 CA 1.579 15 residues pruned to eliminate duplicates X: 10 23.725 2.116 0.796 0.907 1.000 0.889 CA 1.479 10 residues pruned to eliminate duplicates Y: 16 33.206 2.085 1.037 0.907 1.000 0.600 CA 1.435 15 residues pruned to eliminate duplicates Z: 15 40.805 2.397 0.946 0.935 1.000 0.786 CA 1.628 15 residues pruned to eliminate duplicates Z: 11 11.045 1.999 0.445 0.878 0.900 0.900 CA 0.975 11 residues pruned to eliminate duplicates Z: 15 39.655 2.260 1.119 0.862 0.929 0.643 CA 1.750 15 residues pruned to eliminate duplicates Z: 13 11.537 1.966 0.375 0.796 0.750 0.333 CA 1.267 13 residues pruned to eliminate duplicates Z: 15 19.237 1.853 0.793 0.807 0.929 0.714 CA 1.275 15 residues pruned to eliminate duplicates Z: 16 26.428 2.093 0.882 0.908 0.933 0.867 CB 1.318 16 residues pruned to eliminate duplicates Z: 17 17.876 1.997 0.290 0.944 1.000 0.875 CA 1.202 17 residues pruned to eliminate duplicates Z: 18 15.048 1.876 0.212 0.921 1.000 0.882 CA 1.130 18 residues pruned to eliminate duplicates Z: 15 30.287 2.318 0.716 0.912 0.929 0.571 CA 1.553 15 residues pruned to eliminate duplicates Z: 56 38.511 2.222 0.725 0.522 0.873 0.600 CA 1.519 40 residues pruned to eliminate duplicates Z: 11 16.924 2.093 0.391 0.848 0.900 0.800 CB 1.515 11 residues pruned to eliminate duplicates Z: 13 18.388 2.015 0.707 0.804 0.917 0.583 CA 1.291 12 residues pruned to eliminate duplicates Z: 13 22.531 1.966 0.854 0.835 0.917 0.333 CA 1.458 13 residues pruned to eliminate duplicates Z: 25 38.781 2.284 1.114 0.619 0.917 0.458 CA 1.599 25 residues pruned to eliminate duplicates Z: 18 24.148 1.935 0.640 0.942 1.000 0.647 CA 1.280 17 residues pruned to eliminate duplicates Z: 17 13.184 1.719 0.277 0.833 0.938 0.812 CB 1.201 Z: 8 7.909 1.688 0.547 0.704 0.714 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 24 35.982 2.045 1.126 0.602 1.000 0.696 CA 1.565 23 residues pruned to eliminate duplicates Z: 12 19.498 1.990 0.714 0.885 0.818 0.545 CA 1.521 Z: 22 26.555 2.082 1.064 0.587 1.000 0.667 CB 1.240 8 residues pruned to eliminate duplicates Z: 7 10.395 1.736 0.477 0.637 1.000 0.667 N 1.456 Z: 11 27.166 2.080 1.009 0.894 1.000 0.700 CB 1.475 11 residues pruned to eliminate duplicates Z: 15 44.094 2.307 1.208 0.937 1.000 0.714 CA 1.611 15 residues pruned to eliminate duplicates Z: 12 17.627 2.013 0.631 0.837 0.818 0.545 CA 1.480 12 residues pruned to eliminate duplicates Z: 11 18.211 2.084 0.512 0.870 0.900 0.600 CB 1.482 11 residues pruned to eliminate duplicates Z: 8 7.851 1.854 0.605 0.507 0.714 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 13 18.176 1.926 0.444 0.869 1.000 0.750 CA 1.378 12 residues pruned to eliminate duplicates Z: 25 46.059 2.317 1.066 0.697 0.958 0.750 CA 1.713 24 residues pruned to eliminate duplicates Z: 16 26.134 2.261 0.426 0.915 1.000 0.800 CA 1.480 16 residues pruned to eliminate duplicates Z: 32 28.526 2.134 1.069 0.437 0.871 0.613 CA 1.422 32 residues pruned to eliminate duplicates Z: 94 57.089 2.166 0.935 0.541 0.946 0.634 CA 1.434 96 residues pruned to eliminate duplicates Z: 20 21.574 1.930 0.664 0.614 0.895 0.526 CA 1.546 13 residues pruned to eliminate duplicates Z: 41 34.282 2.064 0.816 0.557 0.950 0.725 CB 1.440 41 residues pruned to eliminate duplicates Z: 20 18.421 2.025 0.924 0.415 0.789 0.579 CB 1.502 Z: 14 19.703 2.171 0.279 0.939 1.000 0.923 CA 1.368 14 residues pruned to eliminate duplicates Z: 17 16.453 1.967 0.218 0.930 1.000 0.938 CA 1.201 17 residues pruned to eliminate duplicates Z: 7 10.705 1.834 0.665 0.707 0.833 0.333 CB 1.424 7 residues pruned to eliminate duplicates Z: 13 20.575 1.992 0.590 0.867 1.000 0.417 CA 1.372 13 residues pruned to eliminate duplicates Z: 41 37.385 2.197 0.801 0.572 0.900 0.550 CA 1.549 41 residues pruned to eliminate duplicates Z: 17 26.262 1.974 0.764 0.924 1.000 0.438 CA 1.325 17 residues pruned to eliminate duplicates Z: 14 26.072 1.846 1.098 0.919 1.000 0.538 CB 1.316 14 residues pruned to eliminate duplicates Z: 10 19.801 2.098 0.921 0.566 0.889 0.667 CA 1.729 10 residues pruned to eliminate duplicates Z: 27 26.369 2.051 0.871 0.504 0.885 0.615 CA 1.518 32 residues pruned to eliminate duplicates Z: 11 25.963 2.055 0.884 0.890 1.000 0.800 CA 1.526 11 residues pruned to eliminate duplicates Z: 22 23.535 2.008 0.847 0.654 1.000 0.762 CB 1.200 22 residues pruned to eliminate duplicates Z: 39 45.484 2.307 1.000 0.587 0.895 0.658 CA 1.643 39 residues pruned to eliminate duplicates Z: 10 9.030 1.817 0.601 0.552 0.778 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 17 24.335 1.975 0.634 0.939 1.000 0.812 CA 1.310 17 residues pruned to eliminate duplicates Z: 8 12.409 2.045 0.511 0.812 0.857 0.429 CB 1.350 8 residues pruned to eliminate duplicates Z: 36 37.629 2.208 1.065 0.573 0.829 0.571 CA 1.570 36 residues pruned to eliminate duplicates Z: 13 21.153 1.962 0.550 0.836 1.000 0.500 CA 1.503 13 residues pruned to eliminate duplicates Z: 17 11.810 1.879 0.332 0.521 1.000 0.562 CB 1.155 7 residues pruned to eliminate duplicates Z: 46 38.645 2.089 0.765 0.570 0.933 0.556 CA 1.564 47 residues pruned to eliminate duplicates Z: 7 10.395 1.886 0.643 0.857 0.833 0.833 CA 1.211 Z: 21 14.192 1.850 0.930 0.421 0.800 0.550 CB 1.206 17 residues pruned to eliminate duplicates Z: 17 17.800 1.956 0.632 0.599 0.938 0.812 CB 1.353 9 residues pruned to eliminate duplicates Z: 6 7.062 1.981 0.325 0.609 1.000 0.800 CB 1.084 5 residues pruned to eliminate duplicates Z: 10 11.731 2.016 0.260 0.923 1.000 1.000 CA 1.082 10 residues pruned to eliminate duplicates Z: 46 36.968 2.122 0.774 0.530 0.911 0.578 CB 1.559 51 residues pruned to eliminate duplicates Z: 7 5.903 1.943 0.724 0.339 0.833 0.333 CB 1.029 Z: 39 28.818 2.043 0.718 0.555 0.921 0.500 CA 1.371 37 residues pruned to eliminate duplicates Z: 14 14.718 1.764 0.477 0.868 0.846 0.769 CA 1.354 14 residues pruned to eliminate duplicates Z: 16 17.357 1.974 0.249 0.946 1.000 0.933 CA 1.257 16 residues pruned to eliminate duplicates Z: 49 44.836 2.284 1.042 0.535 0.875 0.521 CA 1.532 49 residues pruned to eliminate duplicates Z: 23 18.233 1.859 0.714 0.513 0.864 0.636 CB 1.394 44 residues pruned to eliminate duplicates Z: 7 8.121 1.695 0.481 0.746 1.000 0.667 CB 1.060 Z: 19 29.648 2.215 0.844 0.572 1.000 0.722 CA 1.596 19 residues pruned to eliminate duplicates Z: 39 29.730 2.054 0.698 0.534 0.895 0.553 CA 1.494 39 residues pruned to eliminate duplicates Z: 15 26.084 2.080 0.818 0.931 0.929 0.429 CA 1.388 15 residues pruned to eliminate duplicates Z: 12 19.782 1.985 0.421 0.895 1.000 0.909 CA 1.515 12 residues pruned to eliminate duplicates Z: 14 18.472 1.827 0.662 0.863 1.000 0.615 CA 1.238 14 residues pruned to eliminate duplicates Z: 11 14.322 1.981 0.196 0.876 1.000 0.900 CA 1.389 11 residues pruned to eliminate duplicates Z: 22 26.920 2.068 0.877 0.602 0.905 0.762 CA 1.519 22 residues pruned to eliminate duplicates Z: 10 12.854 2.117 0.323 0.900 1.000 0.778 CA 1.093 10 residues pruned to eliminate duplicates Z: 15 21.969 2.095 0.459 0.929 1.000 0.929 CA 1.344 15 residues pruned to eliminate duplicates Z: 8 15.295 2.044 0.620 0.872 1.000 0.857 CB 1.273 8 residues pruned to eliminate duplicates Z: 19 14.742 2.100 0.470 0.473 0.889 0.500 CA 1.302 19 residues pruned to eliminate duplicates Z: 21 20.788 2.117 0.741 0.516 0.900 0.600 CA 1.379 21 residues pruned to eliminate duplicates Z: 22 28.503 2.114 0.965 0.591 0.905 0.667 CA 1.516 22 residues pruned to eliminate duplicates Z: 10 6.344 1.510 0.423 0.758 0.778 0.333 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 7.936 1.673 0.379 0.810 1.000 0.833 CA 1.072 7 residues pruned to eliminate duplicates Z: 8 5.645 1.704 0.498 0.340 0.857 0.429 CB 1.162 Z: 25 16.254 1.992 0.829 0.427 0.750 0.417 CA 1.311 25 residues pruned to eliminate duplicates Z: 22 22.413 2.057 0.836 0.535 0.905 0.667 CA 1.382 22 residues pruned to eliminate duplicates Z: 10 9.603 1.808 0.907 0.433 0.778 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 14 15.715 1.869 0.246 0.858 0.923 0.385 CA 1.493 14 residues pruned to eliminate duplicates Z: 16 18.414 1.822 0.657 0.882 0.933 0.667 CB 1.222 17 residues pruned to eliminate duplicates Z: 13 19.814 1.974 0.669 0.875 0.917 0.833 CA 1.377 13 residues pruned to eliminate duplicates Z: 7 8.616 1.709 0.271 0.591 1.000 0.667 CA 1.485 Z: 13 14.421 1.828 0.357 0.821 1.000 0.667 CA 1.272 13 residues pruned to eliminate duplicates Z: 10 27.529 2.107 0.993 0.902 1.000 0.667 CB 1.558 10 residues pruned to eliminate duplicates Z: 14 16.016 1.835 0.316 0.819 1.000 0.692 CA 1.395 14 residues pruned to eliminate duplicates Z: 16 33.583 2.114 0.882 0.904 1.000 0.600 CB 1.552 16 residues pruned to eliminate duplicates Z: 14 8.973 2.070 0.319 0.425 0.692 0.538 CA 1.424 14 residues pruned to eliminate duplicates Z: 16 18.753 1.766 0.482 0.928 1.000 0.733 CA 1.295 16 residues pruned to eliminate duplicates Z: 36 24.529 1.978 0.702 0.521 0.943 0.657 CB 1.280 36 residues pruned to eliminate duplicates Z: 13 14.347 1.956 0.389 0.899 0.833 0.250 CA 1.308 13 residues pruned to eliminate duplicates Z: 6 3.808 1.491 0.699 0.296 0.800 0.600 CA 1.056 Z: 17 20.902 1.964 0.502 0.926 1.000 0.875 CA 1.243 17 residues pruned to eliminate duplicates Z: 14 17.582 1.860 0.477 0.915 1.000 0.846 CA 1.254 14 residues pruned to eliminate duplicates Z: 54 36.703 2.001 0.618 0.672 0.943 0.623 CB 1.409 52 residues pruned to eliminate duplicates Z: 13 6.784 1.604 0.658 0.493 0.750 0.583 CA 0.990 13 residues pruned to eliminate duplicates Z: 73 51.016 2.202 0.921 0.540 0.931 0.653 CA 1.469 73 residues pruned to eliminate duplicates Z: 17 22.487 1.991 0.586 0.914 0.938 0.688 CA 1.344 17 residues pruned to eliminate duplicates Z: 16 29.427 2.281 0.587 0.920 1.000 0.867 CA 1.478 16 residues pruned to eliminate duplicates Z: 71 48.329 2.251 0.801 0.544 0.914 0.643 CA 1.492 71 residues pruned to eliminate duplicates Z: 18 14.037 1.858 0.510 0.536 1.000 0.647 CB 1.172 8 residues pruned to eliminate duplicates Z: 52 38.894 2.118 0.718 0.585 0.922 0.549 CA 1.497 52 residues pruned to eliminate duplicates Z: 6 4.288 1.820 0.056 0.449 0.800 0.600 O 1.314 Z: 16 19.267 1.983 0.515 0.882 0.933 0.933 CA 1.284 16 residues pruned to eliminate duplicates Z: 9 4.323 1.533 0.625 0.458 0.625 0.500 CB 1.025 9 residues pruned to eliminate duplicates Z: 17 25.234 2.085 0.673 0.641 1.000 0.375 CA 1.585 17 residues pruned to eliminate duplicates Z: 9 4.686 1.854 -0.256 0.616 0.875 0.625 CB 1.230 Z: 45 34.412 2.139 0.637 0.541 0.909 0.591 CB 1.566 45 residues pruned to eliminate duplicates Z: 8 14.775 1.999 0.728 0.839 1.000 0.714 CB 1.207 8 residues pruned to eliminate duplicates Z: 71 49.152 2.230 0.847 0.514 0.914 0.600 CA 1.538 71 residues pruned to eliminate duplicates Z: 11 8.174 1.743 0.730 0.397 0.700 0.400 CA 1.365 11 residues pruned to eliminate duplicates Z: 14 17.669 2.067 0.513 0.644 1.000 0.846 CA 1.370 14 residues pruned to eliminate duplicates Z: 20 12.460 1.790 0.694 0.450 0.789 0.421 CB 1.257 20 residues pruned to eliminate duplicates Z: 13 17.785 1.935 0.591 0.875 1.000 0.417 CA 1.213 13 residues pruned to eliminate duplicates Z: 6 5.111 1.570 0.765 0.730 0.600 0.400 CA 1.117 6 residues pruned to eliminate duplicates Z: 61 35.323 2.014 0.553 0.626 0.950 0.883 CA 1.363 59 residues pruned to eliminate duplicates Z: 14 14.382 1.756 0.352 0.891 1.000 0.769 CB 1.208 14 residues pruned to eliminate duplicates Z: 23 11.536 1.770 0.685 0.357 0.773 0.545 CB 1.245 23 residues pruned to eliminate duplicates Z: 12 19.496 1.938 0.596 0.895 0.909 0.273 CA 1.499 12 residues pruned to eliminate duplicates Z: 6 9.446 1.833 0.820 0.781 1.000 0.800 CA 0.988 6 residues pruned to eliminate duplicates Z: 15 19.221 1.845 0.729 0.892 0.929 0.857 CA 1.246 16 residues pruned to eliminate duplicates Z: 10 11.551 1.625 0.532 0.873 1.000 0.667 CA 1.127 11 residues pruned to eliminate duplicates Z: 11 6.512 1.653 -0.013 0.501 1.000 0.600 CB 1.261 Z: 8 7.342 1.882 0.653 0.242 0.857 0.286 CA 1.402 8 residues pruned to eliminate duplicates Z: 17 17.076 1.944 0.182 0.918 1.000 0.875 CA 1.310 17 residues pruned to eliminate duplicates Z: 6 2.381 1.386 0.068 0.526 0.800 0.600 CB 0.876 4 residues pruned to eliminate duplicates Z: 16 19.799 2.152 0.451 0.912 0.933 0.867 CA 1.242 16 residues pruned to eliminate duplicates Z: 63 47.877 2.195 0.959 0.548 0.903 0.694 CA 1.494 63 residues pruned to eliminate duplicates Z: 80 43.747 2.005 0.662 0.655 0.949 0.620 CB 1.347 83 residues pruned to eliminate duplicates Z: 16 19.815 1.733 0.809 0.892 1.000 0.533 CB 1.173 16 residues pruned to eliminate duplicates Z: 15 5.718 1.614 0.435 0.316 0.714 0.500 CB 1.132 9 residues pruned to eliminate duplicates Z: 16 29.104 1.980 1.056 0.873 0.933 0.400 CB 1.440 16 residues pruned to eliminate duplicates Z: 18 35.735 2.278 1.132 0.645 0.941 0.706 CB 1.657 21 residues pruned to eliminate duplicates Z: 17 22.595 1.999 0.580 0.951 1.000 0.812 CA 1.233 17 residues pruned to eliminate duplicates Z: 13 23.990 1.889 0.898 0.865 0.917 0.500 CA 1.543 13 residues pruned to eliminate duplicates Z: 61 39.404 2.010 0.607 0.679 0.950 0.817 CA 1.406 61 residues pruned to eliminate duplicates Z: 11 11.136 1.851 0.721 0.462 0.800 0.500 CA 1.437 11 residues pruned to eliminate duplicates Z: 24 26.525 2.064 0.617 0.762 0.957 0.783 CA 1.373 24 residues pruned to eliminate duplicates Z: 60 34.148 2.044 0.665 0.504 0.847 0.559 CB 1.535 56 residues pruned to eliminate duplicates Z: 6 3.003 1.589 -0.012 0.480 0.600 0.600 CB 1.455 4 residues pruned to eliminate duplicates Z: 6 3.325 1.548 0.874 0.316 0.800 0.600 CB 0.785 Z: 32 30.526 2.067 0.711 0.638 0.935 0.742 CA 1.456 32 residues pruned to eliminate duplicates Z: 9 9.838 1.883 0.472 0.514 0.875 0.625 CB 1.413 9 residues pruned to eliminate duplicates Z: 15 12.307 1.822 0.567 0.424 1.000 0.643 CA 1.248 15 residues pruned to eliminate duplicates Z: 61 26.081 1.859 0.471 0.575 0.967 0.550 CB 1.184 58 residues pruned to eliminate duplicates Z: 15 17.663 1.837 0.547 0.908 1.000 0.786 CB 1.180 14 residues pruned to eliminate duplicates Z: 13 16.307 2.038 0.915 0.575 0.833 0.667 CA 1.347 13 residues pruned to eliminate duplicates Z: 10 3.917 1.577 0.072 0.602 0.778 0.778 C 0.901 10 residues pruned to eliminate duplicates Z: 10 13.557 1.787 0.768 0.815 0.889 0.667 CA 1.223 10 residues pruned to eliminate duplicates Z: 17 19.456 1.986 0.349 0.911 1.000 0.750 CA 1.287 17 residues pruned to eliminate duplicates 6 1.744 1.655 -0.246 0.394 0.800 0.600 CA 0.873 ? Z: 21 32.514 2.127 1.001 0.582 1.000 0.650 CA 1.579 21 residues pruned to eliminate duplicates Z: 9 10.395 1.727 0.507 0.810 1.000 0.500 CA 1.078 Z: 8 14.585 1.943 0.560 0.898 1.000 0.571 CA 1.302 8 residues pruned to eliminate duplicates Z: 51 40.497 2.073 0.654 0.712 0.960 0.860 CA 1.436 51 residues pruned to eliminate duplicates Z: 8 3.874 1.422 0.955 0.628 0.571 0.571 CA 0.817 8 residues pruned to eliminate duplicates Z: 10 7.466 1.569 0.572 0.782 0.778 0.556 CB 1.012 10 residues pruned to eliminate duplicates Z: 59 40.856 2.022 0.712 0.685 0.914 0.621 CA 1.431 59 residues pruned to eliminate duplicates Z: 6 4.620 1.760 0.070 0.544 0.800 0.600 C 1.314 Z: 7 5.161 1.634 -0.297 0.779 1.000 0.500 N 1.434 Z: 16 31.286 2.300 0.676 0.925 1.000 0.933 CA 1.471 16 residues pruned to eliminate duplicates Z: 11 11.109 1.686 0.820 0.577 0.800 0.600 CA 1.329 11 residues pruned to eliminate duplicates Z: 10 8.196 1.933 0.216 0.490 0.889 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 11 13.135 1.918 0.542 0.592 1.000 0.800 CB 1.287 11 residues pruned to eliminate duplicates Z: 93 44.852 2.043 0.658 0.531 0.913 0.587 CB 1.467 91 residues pruned to eliminate duplicates Z: 11 7.936 1.724 0.382 0.491 0.900 0.600 CA 1.181 11 residues pruned to eliminate duplicates Z: 21 12.298 1.804 0.436 0.429 0.950 0.650 CB 1.203 21 residues pruned to eliminate duplicates Z: 45 49.058 2.261 1.053 0.581 0.932 0.659 CA 1.582 51 residues pruned to eliminate duplicates Z: 14 7.198 1.587 0.508 0.360 0.923 0.462 CB 1.051 14 residues pruned to eliminate duplicates Z: 56 37.038 2.016 0.612 0.683 0.927 0.800 CA 1.402 56 residues pruned to eliminate duplicates Z: 9 7.632 1.598 0.522 0.796 0.875 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 22 30.692 2.111 0.928 0.553 1.000 0.571 CA 1.563 22 residues pruned to eliminate duplicates Z: 8 6.490 1.757 0.258 0.620 0.857 0.857 CB 1.156 Z: 9 9.510 1.791 0.614 0.491 1.000 0.625 CA 1.174 9 residues pruned to eliminate duplicates Z: 17 25.300 2.197 0.688 0.681 1.000 0.875 CA 1.444 17 residues pruned to eliminate duplicates Z: 9 15.598 1.919 0.705 0.896 1.000 0.875 CB 1.207 9 residues pruned to eliminate duplicates Z: 9 10.486 1.732 0.671 0.823 1.000 0.750 CB 0.968 8 residues pruned to eliminate duplicates Z: 20 19.285 1.989 0.690 0.564 0.947 0.789 CB 1.307 20 residues pruned to eliminate duplicates Z: 19 12.840 1.893 0.491 0.451 0.944 0.611 CB 1.194 19 residues pruned to eliminate duplicates Z: 13 13.942 1.817 0.488 0.857 0.917 0.750 CA 1.197 13 residues pruned to eliminate duplicates Z: 10 14.270 1.976 0.467 0.869 0.889 0.444 CA 1.349 10 residues pruned to eliminate duplicates Z: 14 30.355 2.116 1.042 0.936 1.000 0.615 CA 1.357 14 residues pruned to eliminate duplicates Z: 13 10.815 1.764 0.576 0.474 0.833 0.583 CB 1.384 13 residues pruned to eliminate duplicates Z: 60 43.472 2.037 0.703 0.571 0.983 0.610 CB 1.550 68 residues pruned to eliminate duplicates Z: 51 43.242 2.088 0.698 0.727 0.960 0.740 CA 1.464 51 residues pruned to eliminate duplicates Z: 7 7.545 1.856 -0.046 0.883 1.000 1.000 CB 1.258 9 residues pruned to eliminate duplicates Z: 31 18.736 1.820 0.629 0.545 0.900 0.633 CA 1.227 31 residues pruned to eliminate duplicates Z: 32 35.893 2.247 0.812 0.645 0.903 0.613 CA 1.531 32 residues pruned to eliminate duplicates Z: 8 10.972 1.977 0.320 0.774 1.000 0.857 CA 1.248 8 residues pruned to eliminate duplicates Z: 47 24.798 1.902 0.577 0.493 0.935 0.652 CB 1.313 47 residues pruned to eliminate duplicates Z: 10 11.538 1.657 0.412 0.879 1.000 0.667 CB 1.192 10 residues pruned to eliminate duplicates Z: 18 21.951 1.934 0.769 0.918 0.941 0.882 CA 1.166 18 residues pruned to eliminate duplicates Z: 70 38.836 2.019 0.622 0.642 0.928 0.696 CB 1.348 70 residues pruned to eliminate duplicates Z: 10 10.616 1.888 -0.003 0.890 1.000 0.889 CA 1.352 10 residues pruned to eliminate duplicates Z: 17 20.553 1.976 0.475 0.932 1.000 0.938 CA 1.231 17 residues pruned to eliminate duplicates Z: 16 15.572 1.773 0.576 0.874 1.000 0.800 CA 1.047 16 residues pruned to eliminate duplicates Z: 6 3.377 1.571 0.219 0.490 0.800 0.600 N 0.996 Z: 23 26.733 2.038 1.013 0.558 0.955 0.545 CA 1.376 23 residues pruned to eliminate duplicates Z: 17 17.586 1.967 0.297 0.955 1.000 1.000 CA 1.185 17 residues pruned to eliminate duplicates Z: 10 18.766 2.035 0.653 0.880 1.000 0.778 CA 1.348 10 residues pruned to eliminate duplicates Z: 6 3.361 1.464 0.033 0.641 1.000 0.600 CB 0.871 Z: 17 24.793 1.976 0.770 0.928 0.938 0.375 CA 1.324 17 residues pruned to eliminate duplicates Z: 11 20.941 2.169 0.362 0.890 1.000 0.900 CA 1.613 11 residues pruned to eliminate duplicates Z: 15 22.277 1.992 0.733 0.888 0.929 0.500 CB 1.338 15 residues pruned to eliminate duplicates Z: 17 21.189 1.879 0.775 0.859 1.000 0.750 CA 1.169 17 residues pruned to eliminate duplicates Z: 58 34.727 1.990 0.601 0.657 0.912 0.596 CA 1.368 58 residues pruned to eliminate duplicates Z: 22 36.436 2.196 1.160 0.587 0.952 0.714 CA 1.619 22 residues pruned to eliminate duplicates Z: 9 6.283 1.657 0.690 0.362 0.875 0.500 CB 1.052 8 residues pruned to eliminate duplicates Z: 23 18.741 1.949 0.618 0.480 0.909 0.591 CB 1.422 23 residues pruned to eliminate duplicates Z: 7 4.732 1.332 0.798 0.480 0.833 0.500 CA 0.989 Z: 6 2.586 1.574 0.276 0.636 0.800 0.800 N 0.633 Z: 17 25.557 1.971 0.697 0.938 1.000 0.438 CA 1.329 17 residues pruned to eliminate duplicates Z: 14 13.316 1.731 0.605 0.870 0.923 0.538 CB 1.051 14 residues pruned to eliminate duplicates Z: 9 7.840 1.659 0.161 0.866 1.000 1.000 CB 1.053 9 residues pruned to eliminate duplicates Z: 10 22.037 1.991 0.646 0.904 1.000 0.444 CA 1.597 10 residues pruned to eliminate duplicates Z: 6 4.273 1.682 0.089 0.863 0.800 0.600 CA 0.956 6 residues pruned to eliminate duplicates Z: 57 38.483 2.085 0.720 0.555 0.946 0.625 CB 1.436 57 residues pruned to eliminate duplicates Z: 45 28.864 1.880 0.773 0.619 0.932 0.591 CB 1.253 48 residues pruned to eliminate duplicates Z: 23 20.674 1.968 0.620 0.568 0.909 0.591 CA 1.424 23 residues pruned to eliminate duplicates Z: 7 4.225 1.661 0.413 0.717 0.667 0.167 CB 0.906 7 residues pruned to eliminate duplicates Z: 10 5.886 1.782 0.146 0.496 0.889 0.556 CB 1.086 Z: 6 2.925 1.722 0.041 0.744 1.000 1.000 CB 0.587 Z: 70 41.107 2.019 0.605 0.669 0.928 0.812 CB 1.408 70 residues pruned to eliminate duplicates Z: 37 38.620 2.140 1.013 0.562 0.917 0.694 CA 1.535 37 residues pruned to eliminate duplicates Z: 23 24.276 1.989 0.566 0.579 1.000 0.500 CA 1.540 23 residues pruned to eliminate duplicates Z: 9 13.110 1.925 0.577 0.850 0.875 0.875 CB 1.293 9 residues pruned to eliminate duplicates Z: 32 22.066 1.819 0.610 0.635 0.935 0.484 CB 1.275 32 residues pruned to eliminate duplicates Z: 67 30.674 2.012 0.531 0.416 0.894 0.561 CA 1.497 67 residues pruned to eliminate duplicates Z: 7 3.113 1.597 0.078 0.616 0.833 0.667 CB 0.794 7 residues pruned to eliminate duplicates Z: 20 21.617 2.123 0.710 0.576 0.895 0.579 CB 1.419 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 22.043 2.070 0.741 0.896 1.000 0.800 CA 1.385 11 residues pruned to eliminate duplicates Z: 68 43.124 2.060 0.747 0.517 0.940 0.672 CA 1.530 68 residues pruned to eliminate duplicates Z: 36 34.977 2.058 0.847 0.597 0.943 0.629 CA 1.504 36 residues pruned to eliminate duplicates Z: 36 32.952 2.088 0.732 0.615 0.971 0.657 CA 1.422 36 residues pruned to eliminate duplicates Z: 59 38.286 2.051 0.746 0.565 0.897 0.552 CB 1.470 59 residues pruned to eliminate duplicates Z: 13 21.538 2.055 1.071 0.738 0.917 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 30 32.509 2.078 0.782 0.612 0.931 0.517 CA 1.574 30 residues pruned to eliminate duplicates Z: 52 44.255 2.135 0.820 0.565 0.941 0.588 CB 1.591 52 residues pruned to eliminate duplicates Z: 10 31.022 2.141 1.071 0.899 1.000 0.222 CA 1.666 10 residues pruned to eliminate duplicates Z: 6 2.774 1.752 -0.016 0.275 0.800 0.600 CA 1.161 6 residues pruned to eliminate duplicates Z: 71 46.837 2.204 0.849 0.523 0.886 0.614 CA 1.515 71 residues pruned to eliminate duplicates Z: 39 49.265 2.327 0.844 0.652 1.000 0.658 CA 1.617 40 residues pruned to eliminate duplicates Z: 7 5.878 1.966 1.056 0.158 0.833 0.500 CA 1.083 Z: 6 6.215 2.047 0.747 0.261 1.000 0.600 CA 1.021 6 residues pruned to eliminate duplicates Z: 18 37.665 2.337 0.938 0.817 1.000 0.647 CA 1.532 25 residues pruned to eliminate duplicates Z: 40 39.303 2.263 0.835 0.569 0.949 0.692 CA 1.495 40 residues pruned to eliminate duplicates Z: 53 45.184 2.247 0.843 0.547 0.962 0.673 CA 1.503 53 residues pruned to eliminate duplicates Z: 17 40.596 2.241 1.140 0.902 0.938 0.812 CA 1.610 17 residues pruned to eliminate duplicates Z: 25 43.048 2.289 1.208 0.644 0.958 0.750 CA 1.585 24 residues pruned to eliminate duplicates Z: 15 40.546 2.391 1.048 0.930 0.929 0.714 CA 1.666 15 residues pruned to eliminate duplicates Z: 28 42.991 2.218 1.181 0.610 0.926 0.519 CA 1.664 28 residues pruned to eliminate duplicates Z: 27 38.110 2.238 1.148 0.607 0.923 0.692 CA 1.522 27 residues pruned to eliminate duplicates Z: 24 42.166 2.319 1.109 0.660 1.000 0.652 CA 1.550 24 residues pruned to eliminate duplicates Z: 39 47.538 2.291 0.963 0.630 0.974 0.684 CA 1.558 40 residues pruned to eliminate duplicates Z: 18 33.693 2.139 1.051 0.858 0.882 0.765 CA 1.555 18 residues pruned to eliminate duplicates Z: 24 43.423 2.319 1.032 0.662 0.957 0.652 CA 1.729 24 residues pruned to eliminate duplicates Z: 40 39.778 2.224 0.853 0.590 0.974 0.795 CA 1.456 40 residues pruned to eliminate duplicates Z: 39 41.025 2.277 0.976 0.583 0.921 0.605 CA 1.483 39 residues pruned to eliminate duplicates Z: 39 46.255 2.327 0.891 0.629 0.974 0.684 CA 1.551 39 residues pruned to eliminate duplicates Z: 40 46.398 2.255 0.934 0.637 1.000 0.692 CA 1.499 40 residues pruned to eliminate duplicates Z: 39 44.943 2.305 0.873 0.605 0.974 0.658 CA 1.570 39 residues pruned to eliminate duplicates Z: 41 43.093 2.234 0.988 0.600 0.900 0.600 CA 1.550 41 residues pruned to eliminate duplicates Z: 34 27.788 1.995 0.760 0.482 0.939 0.606 CB 1.493 34 residues pruned to eliminate duplicates Z: 41 38.119 2.220 0.831 0.567 0.925 0.650 CA 1.502 41 residues pruned to eliminate duplicates Z: 38 44.634 2.291 0.902 0.633 1.000 0.757 CA 1.486 38 residues pruned to eliminate duplicates Z: 81 50.186 2.079 0.715 0.625 0.938 0.700 CA 1.492 110 residues pruned to eliminate duplicates Z: 6 3.884 1.840 0.675 0.274 0.800 0.600 CA 0.909 6 residues pruned to eliminate duplicates Z: 92 53.184 2.206 0.878 0.502 0.923 0.626 CA 1.454 92 residues pruned to eliminate duplicates Z: 49 43.175 2.256 0.932 0.550 0.938 0.604 CA 1.452 49 residues pruned to eliminate duplicates Z: 29 19.336 2.171 0.812 0.379 0.821 0.500 CA 1.286 29 residues pruned to eliminate duplicates Z: 46 48.429 2.332 0.966 0.561 0.956 0.667 CA 1.553 46 residues pruned to eliminate duplicates Z: 55 44.257 2.235 0.926 0.534 0.907 0.611 CA 1.491 55 residues pruned to eliminate duplicates Z: 56 42.115 2.196 0.933 0.503 0.909 0.564 CA 1.467 56 residues pruned to eliminate duplicates Z: 48 44.383 2.254 0.999 0.532 0.915 0.574 CA 1.521 48 residues pruned to eliminate duplicates Z: 51 46.975 2.219 0.970 0.573 0.940 0.640 CA 1.506 51 residues pruned to eliminate duplicates Z: 48 48.908 2.255 1.018 0.591 0.936 0.660 CA 1.535 48 residues pruned to eliminate duplicates Z: 48 37.431 2.185 0.956 0.477 0.872 0.532 CA 1.499 48 residues pruned to eliminate duplicates Z: 48 44.287 2.262 0.926 0.566 0.979 0.660 CA 1.421 48 residues pruned to eliminate duplicates Z: 51 40.321 2.190 0.948 0.548 0.880 0.440 CA 1.450 51 residues pruned to eliminate duplicates Z: 72 45.825 2.224 0.813 0.501 0.915 0.479 CA 1.471 72 residues pruned to eliminate duplicates Z: 48 34.118 2.170 0.818 0.460 0.936 0.617 CB 1.404 48 residues pruned to eliminate duplicates Z: 72 52.416 2.221 0.965 0.524 0.944 0.606 CA 1.476 72 residues pruned to eliminate duplicates Z: 73 52.816 2.193 0.929 0.558 0.958 0.611 CA 1.452 73 residues pruned to eliminate duplicates Z: 45 39.095 2.089 0.889 0.568 1.000 0.614 CB 1.399 45 residues pruned to eliminate duplicates Z: 25 25.224 2.092 1.006 0.529 0.958 0.417 CB 1.244 25 residues pruned to eliminate duplicates Z: 15 16.159 1.939 0.727 0.614 1.000 0.286 CB 1.158 15 residues pruned to eliminate duplicates Z: 22 29.071 2.148 1.031 0.568 1.000 0.476 CA 1.362 22 residues pruned to eliminate duplicates Z: 70 53.293 2.238 0.927 0.598 0.957 0.623 CA 1.417 70 residues pruned to eliminate duplicates Z: 30 21.181 1.943 0.922 0.489 0.897 0.586 CB 1.187 30 residues pruned to eliminate duplicates Z: 23 26.199 2.151 0.947 0.579 0.955 0.636 CB 1.295 23 residues pruned to eliminate duplicates Z: 24 22.196 2.057 0.970 0.542 0.957 0.609 CB 1.146 24 residues pruned to eliminate duplicates Z: 24 22.341 2.055 0.912 0.528 1.000 0.609 CA 1.154 24 residues pruned to eliminate duplicates Z: 19 21.269 2.106 0.685 0.586 1.000 0.722 CB 1.301 19 residues pruned to eliminate duplicates Z: 22 26.741 2.147 0.916 0.569 1.000 0.762 CB 1.327 22 residues pruned to eliminate duplicates Z: 93 59.538 2.203 0.963 0.533 0.957 0.652 CA 1.452 93 residues pruned to eliminate duplicates Z: 18 26.216 2.184 0.905 0.568 1.000 0.765 CB 1.431 18 residues pruned to eliminate duplicates Z: 22 20.815 2.004 0.892 0.499 1.000 0.762 CB 1.199 22 residues pruned to eliminate duplicates Z: 71 53.453 2.223 1.012 0.532 0.929 0.571 CA 1.490 71 residues pruned to eliminate duplicates Z: 20 19.784 2.044 0.726 0.548 1.000 0.842 CB 1.227 20 residues pruned to eliminate duplicates Z: 21 19.142 2.000 0.709 0.516 1.000 0.850 CB 1.233 21 residues pruned to eliminate duplicates Z: 20 23.778 2.099 0.870 0.553 1.000 0.737 CB 1.319 20 residues pruned to eliminate duplicates Z: 16 18.461 1.844 0.698 0.788 0.933 0.600 CA 1.267 15 residues pruned to eliminate duplicates Z: 10 16.482 1.962 0.426 0.909 1.000 0.889 CA 1.394 10 residues pruned to eliminate duplicates Z: 18 19.001 1.844 0.561 0.784 1.000 0.529 CA 1.246 18 residues pruned to eliminate duplicates Z: 16 19.821 1.820 0.710 0.795 1.000 0.667 CA 1.270 16 residues pruned to eliminate duplicates Z: 15 12.557 1.782 0.480 0.608 0.929 0.500 CA 1.237 15 residues pruned to eliminate duplicates Z: 12 11.967 1.843 0.593 0.754 0.909 0.727 CA 1.078 12 residues pruned to eliminate duplicates Z: 13 16.742 1.938 0.520 0.670 1.000 0.583 CA 1.402 13 residues pruned to eliminate duplicates Z: 15 15.382 1.805 0.437 0.923 1.000 0.857 CA 1.114 15 residues pruned to eliminate duplicates Z: 18 19.814 1.765 0.783 0.755 1.000 0.706 CA 1.217 18 residues pruned to eliminate duplicates Z: 18 14.082 1.728 0.605 0.634 0.882 0.353 CB 1.230 18 residues pruned to eliminate duplicates Z: 19 16.412 1.770 0.698 0.726 0.889 0.500 CA 1.181 19 residues pruned to eliminate duplicates Z: 19 17.082 1.794 0.584 0.747 0.944 0.444 CA 1.203 19 residues pruned to eliminate duplicates Z: 19 15.515 1.786 0.540 0.736 0.889 0.500 CA 1.210 19 residues pruned to eliminate duplicates Z: 18 17.354 1.771 0.736 0.803 0.941 0.529 CA 1.117 18 residues pruned to eliminate duplicates Z: 18 21.756 1.851 0.748 0.811 1.000 0.588 CA 1.245 18 residues pruned to eliminate duplicates Z: 23 12.713 1.772 0.567 0.478 0.864 0.682 CB 1.155 24 residues pruned to eliminate duplicates Z: 7 5.380 1.462 0.886 0.477 1.000 0.667 N 0.816 7 residues pruned to eliminate duplicates Z: 19 14.558 1.969 0.672 0.520 0.833 0.444 CA 1.226 19 residues pruned to eliminate duplicates Z: 81 38.169 1.981 0.506 0.595 0.975 0.738 CB 1.340 81 residues pruned to eliminate duplicates Z: 42 29.224 1.970 0.876 0.529 0.976 0.634 CB 1.230 42 residues pruned to eliminate duplicates Z: 23 20.601 1.852 0.774 0.550 0.955 0.545 CA 1.334 33 residues pruned to eliminate duplicates Z: 69 40.303 2.053 0.492 0.660 0.956 0.765 CA 1.439 69 residues pruned to eliminate duplicates Z: 38 24.841 1.908 0.641 0.572 0.919 0.730 CA 1.324 39 residues pruned to eliminate duplicates Z: 7 11.475 1.731 0.472 0.844 1.000 0.500 CA 1.367 7 residues pruned to eliminate duplicates Z: 65 40.382 2.030 0.634 0.648 0.922 0.844 CA 1.438 65 residues pruned to eliminate duplicates Z: 29 22.055 1.923 0.465 0.609 1.000 0.821 CB 1.334 29 residues pruned to eliminate duplicates Z: 70 40.652 2.036 0.525 0.636 0.957 0.783 CA 1.451 70 residues pruned to eliminate duplicates Z: 63 37.066 1.990 0.548 0.650 0.984 0.758 CB 1.350 63 residues pruned to eliminate duplicates Z: 71 40.959 2.029 0.585 0.641 0.943 0.771 CB 1.416 71 residues pruned to eliminate duplicates Z: 63 38.843 2.018 0.587 0.651 0.952 0.742 CA 1.406 63 residues pruned to eliminate duplicates Z: 20 13.189 1.785 0.549 0.535 0.895 0.632 CB 1.182 20 residues pruned to eliminate duplicates Z: 76 37.858 2.023 0.534 0.645 0.893 0.707 CB 1.378 76 residues pruned to eliminate duplicates Z: 69 37.719 2.014 0.628 0.596 0.956 0.735 CB 1.332 69 residues pruned to eliminate duplicates Z: 72 38.488 2.019 0.574 0.649 0.915 0.718 CB 1.367 72 residues pruned to eliminate duplicates Z: 61 43.333 2.031 0.634 0.709 0.967 0.767 CA 1.442 61 residues pruned to eliminate duplicates Z: 40 20.628 1.821 0.608 0.553 0.923 0.692 CB 1.161 40 residues pruned to eliminate duplicates Z: 41 23.466 1.913 0.468 0.590 0.950 0.725 CA 1.276 41 residues pruned to eliminate duplicates Z: 65 38.285 2.014 0.568 0.672 0.938 0.781 CA 1.380 65 residues pruned to eliminate duplicates Z: 69 45.781 2.058 0.674 0.671 0.941 0.779 CB 1.462 69 residues pruned to eliminate duplicates Z: 52 39.199 2.050 0.571 0.716 0.980 0.765 CA 1.430 52 residues pruned to eliminate duplicates Z: 71 43.591 2.035 0.674 0.660 0.929 0.757 CB 1.420 71 residues pruned to eliminate duplicates Z: 61 37.095 2.014 0.543 0.678 0.950 0.783 CA 1.378 61 residues pruned to eliminate duplicates Z: 70 43.335 2.023 0.620 0.671 0.971 0.696 CB 1.400 70 residues pruned to eliminate duplicates Z: 83 40.250 1.973 0.612 0.634 0.939 0.695 CB 1.313 77 residues pruned to eliminate duplicates Z: 17 25.337 1.991 0.630 0.935 1.000 0.750 CA 1.359 17 residues pruned to eliminate duplicates Z: 52 38.345 2.053 0.579 0.685 0.961 0.627 CB 1.455 52 residues pruned to eliminate duplicates Z: 77 41.142 2.012 0.582 0.631 0.934 0.697 CB 1.403 77 residues pruned to eliminate duplicates Z: 60 40.567 2.010 0.659 0.673 0.949 0.695 CA 1.422 60 residues pruned to eliminate duplicates Z: 44 38.671 2.059 0.595 0.773 0.977 0.721 CA 1.444 44 residues pruned to eliminate duplicates Z: 67 37.472 1.985 0.614 0.624 0.924 0.727 CB 1.387 67 residues pruned to eliminate duplicates Z: 70 42.641 2.027 0.612 0.674 0.957 0.609 CB 1.400 70 residues pruned to eliminate duplicates Z: 70 45.085 2.026 0.708 0.666 0.971 0.623 CB 1.385 70 residues pruned to eliminate duplicates Z: 69 43.399 2.047 0.605 0.683 0.941 0.676 CB 1.439 69 residues pruned to eliminate duplicates Z: 44 38.643 2.065 0.765 0.701 0.953 0.558 CB 1.412 44 residues pruned to eliminate duplicates Z: 70 44.121 2.027 0.635 0.657 0.986 0.696 CB 1.406 70 residues pruned to eliminate duplicates Z: 51 35.214 1.934 0.689 0.665 0.940 0.520 CB 1.392 51 residues pruned to eliminate duplicates Z: 60 40.851 2.028 0.647 0.696 0.949 0.661 CA 1.403 60 residues pruned to eliminate duplicates Z: 71 40.258 2.013 0.608 0.704 0.929 0.643 CB 1.330 71 residues pruned to eliminate duplicates Z: 54 39.158 1.969 0.697 0.696 0.962 0.585 CA 1.399 54 residues pruned to eliminate duplicates Z: 76 46.642 2.005 0.659 0.672 0.960 0.707 CB 1.438 76 residues pruned to eliminate duplicates Z: 58 36.804 2.008 0.568 0.674 0.947 0.596 CB 1.393 58 residues pruned to eliminate duplicates Z: 71 41.880 2.029 0.657 0.666 0.900 0.614 CB 1.419 71 residues pruned to eliminate duplicates Z: 61 46.410 2.043 0.694 0.733 0.967 0.733 CB 1.452 61 residues pruned to eliminate duplicates Z: 62 39.749 2.035 0.572 0.682 0.951 0.541 CA 1.415 62 residues pruned to eliminate duplicates Z: 49 37.931 1.940 0.689 0.718 0.979 0.604 CA 1.400 49 residues pruned to eliminate duplicates Z: 82 42.530 1.980 0.715 0.644 0.926 0.654 CB 1.313 82 residues pruned to eliminate duplicates Z: 62 42.292 2.023 0.734 0.677 0.951 0.607 CB 1.379 62 residues pruned to eliminate duplicates Z: 69 47.372 2.045 0.669 0.696 0.971 0.647 CB 1.450 69 residues pruned to eliminate duplicates Z: 69 49.744 2.037 0.758 0.683 0.971 0.574 CB 1.468 69 residues pruned to eliminate duplicates Z: 69 44.969 2.042 0.702 0.679 0.956 0.603 CB 1.392 69 residues pruned to eliminate duplicates Z: 79 46.222 2.004 0.704 0.665 0.949 0.577 CB 1.386 79 residues pruned to eliminate duplicates Z: 77 42.903 1.989 0.718 0.656 0.961 0.566 CB 1.297 77 residues pruned to eliminate duplicates Z: 74 44.216 2.017 0.684 0.669 0.959 0.548 CB 1.358 74 residues pruned to eliminate duplicates Z: 79 44.314 1.992 0.737 0.658 0.949 0.577 CB 1.320 79 residues pruned to eliminate duplicates Z: 8 12.120 2.164 0.877 0.565 0.857 0.714 CB 1.235 Z: 8 8.992 2.197 0.544 0.607 0.714 0.571 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 3.411 1.857 0.155 0.248 0.800 0.400 CB 1.188 5 residues pruned to eliminate duplicates Z: 6 5.238 1.657 0.783 0.379 1.000 0.600 CA 0.902 Z: 6 6.856 1.724 0.477 0.438 1.000 0.800 CA 1.283 Z: 6 3.574 1.356 1.012 0.357 0.800 0.400 CB 0.855 Z: 6 8.380 1.907 0.541 0.358 1.000 0.800 CB 1.486 6 residues pruned to eliminate duplicates Z: 17 13.400 1.784 0.556 0.560 0.938 0.562 CB 1.214 17 residues pruned to eliminate duplicates Z: 21 13.138 1.975 0.309 0.431 0.900 0.500 CB 1.356 21 residues pruned to eliminate duplicates Z: 20 14.019 1.849 0.586 0.445 0.895 0.632 CB 1.298 20 residues pruned to eliminate duplicates Z: 21 14.979 1.895 0.426 0.513 0.900 0.700 CB 1.360 21 residues pruned to eliminate duplicates Z: 19 15.223 1.933 0.432 0.552 1.000 0.667 CB 1.232 19 residues pruned to eliminate duplicates Z: 12 6.512 1.774 0.133 0.391 0.909 0.455 CA 1.206 12 residues pruned to eliminate duplicates Z: 24 13.203 1.875 0.492 0.423 0.870 0.652 CB 1.226 24 residues pruned to eliminate duplicates Z: 8 5.616 1.949 0.649 0.360 0.714 0.571 CA 1.075 Z: 6 4.254 1.592 0.439 0.438 0.800 0.200 CA 1.106 6 residues pruned to eliminate duplicates Z: 18 12.247 1.826 0.476 0.433 0.882 0.647 CB 1.339 18 residues pruned to eliminate duplicates Z: 68 43.923 2.099 0.709 0.558 0.910 0.627 CB 1.552 68 residues pruned to eliminate duplicates Z: 30 16.439 1.765 0.583 0.382 0.931 0.621 CB 1.331 30 residues pruned to eliminate duplicates Z: 74 43.463 2.091 0.609 0.527 0.959 0.575 CB 1.535 74 residues pruned to eliminate duplicates Z: 17 16.288 2.013 0.650 0.470 0.875 0.625 CB 1.445 17 residues pruned to eliminate duplicates Z: 21 12.159 1.781 0.837 0.356 0.850 0.500 CB 1.142 21 residues pruned to eliminate duplicates Z: 28 22.890 1.995 0.656 0.468 0.926 0.519 CA 1.488 28 residues pruned to eliminate duplicates Z: 24 11.482 1.828 0.450 0.383 0.826 0.565 CB 1.238 24 residues pruned to eliminate duplicates Z: 25 21.034 2.085 0.503 0.508 0.833 0.667 CA 1.631 25 residues pruned to eliminate duplicates Z: 65 38.194 2.086 0.613 0.520 0.906 0.625 CB 1.534 65 residues pruned to eliminate duplicates Z: 22 20.564 2.029 0.643 0.449 0.857 0.524 CB 1.654 22 residues pruned to eliminate duplicates Z: 52 38.018 2.155 0.646 0.580 0.902 0.608 CB 1.541 52 residues pruned to eliminate duplicates Z: 26 31.345 2.171 0.822 0.540 0.960 0.600 CA 1.588 26 residues pruned to eliminate duplicates Z: 36 30.981 2.130 0.732 0.574 0.857 0.600 CA 1.543 36 residues pruned to eliminate duplicates Z: 68 42.062 2.092 0.720 0.550 0.940 0.657 CA 1.446 68 residues pruned to eliminate duplicates Z: 67 44.814 2.117 0.743 0.561 0.924 0.636 CA 1.525 67 residues pruned to eliminate duplicates Z: 69 40.694 2.098 0.602 0.489 0.971 0.632 CA 1.529 69 residues pruned to eliminate duplicates Z: 36 30.090 2.129 0.665 0.560 0.857 0.600 CA 1.579 36 residues pruned to eliminate duplicates Z: 56 24.454 1.957 0.569 0.375 0.891 0.491 CB 1.377 56 residues pruned to eliminate duplicates Z: 67 36.439 2.081 0.632 0.491 0.909 0.606 CA 1.466 67 residues pruned to eliminate duplicates Z: 17 22.521 2.089 1.050 0.555 0.875 0.625 CA 1.424 17 residues pruned to eliminate duplicates Z: 36 24.833 2.024 0.634 0.503 0.943 0.543 CB 1.343 36 residues pruned to eliminate duplicates Z: 69 42.095 2.071 0.790 0.528 0.912 0.574 CA 1.470 69 residues pruned to eliminate duplicates Z: 36 31.166 2.101 0.735 0.560 0.914 0.629 CA 1.491 36 residues pruned to eliminate duplicates Z: 70 40.014 2.078 0.643 0.497 0.913 0.609 CA 1.550 70 residues pruned to eliminate duplicates Z: 70 43.753 2.080 0.709 0.557 0.928 0.681 CB 1.512 70 residues pruned to eliminate duplicates Z: 37 33.870 2.150 0.716 0.571 0.917 0.528 CA 1.558 37 residues pruned to eliminate duplicates Z: 60 40.825 2.125 0.711 0.562 0.898 0.559 CA 1.533 60 residues pruned to eliminate duplicates Z: 52 39.355 2.154 0.709 0.567 0.922 0.667 CA 1.522 52 residues pruned to eliminate duplicates Z: 68 37.746 2.033 0.653 0.510 0.910 0.612 CB 1.492 68 residues pruned to eliminate duplicates Z: 70 44.290 2.077 0.742 0.562 0.942 0.580 CA 1.472 70 residues pruned to eliminate duplicates Z: 35 33.982 2.130 0.686 0.608 0.971 0.559 CA 1.509 35 residues pruned to eliminate duplicates Z: 35 30.185 2.131 0.732 0.606 0.853 0.588 CA 1.486 35 residues pruned to eliminate duplicates Z: 62 45.101 2.127 0.738 0.534 0.967 0.525 CA 1.561 62 residues pruned to eliminate duplicates Z: 23 27.164 2.070 0.660 0.594 0.955 0.636 CA 1.614 23 residues pruned to eliminate duplicates Z: 72 42.119 2.064 0.665 0.539 0.944 0.606 CA 1.483 72 residues pruned to eliminate duplicates Z: 35 28.579 2.108 0.552 0.610 0.941 0.676 CA 1.435 35 residues pruned to eliminate duplicates Z: 23 18.357 1.935 0.690 0.534 0.864 0.364 CA 1.341 23 residues pruned to eliminate duplicates Z: 52 43.231 2.116 0.851 0.560 0.941 0.627 CB 1.550 52 residues pruned to eliminate duplicates Z: 37 28.277 2.020 0.614 0.570 0.889 0.667 CA 1.520 37 residues pruned to eliminate duplicates Z: 25 21.013 2.057 0.631 0.522 0.833 0.542 CA 1.501 25 residues pruned to eliminate duplicates Z: 72 42.730 2.070 0.745 0.510 0.915 0.535 CA 1.518 72 residues pruned to eliminate duplicates Z: 35 30.933 2.066 0.776 0.629 0.941 0.618 CA 1.361 35 residues pruned to eliminate duplicates Z: 97 48.921 2.060 0.627 0.549 0.990 0.604 CB 1.435 97 residues pruned to eliminate duplicates Z: 23 25.974 2.137 0.832 0.571 0.955 0.591 CA 1.384 23 residues pruned to eliminate duplicates Z: 26 24.824 2.064 0.644 0.525 0.960 0.480 CA 1.487 26 residues pruned to eliminate duplicates Z: 23 22.828 2.032 1.067 0.591 0.864 0.682 CA 1.230 23 residues pruned to eliminate duplicates Z: 22 30.473 2.130 1.126 0.570 0.905 0.619 CA 1.516 22 residues pruned to eliminate duplicates Z: 20 32.472 2.257 1.167 0.605 0.895 0.684 CA 1.540 20 residues pruned to eliminate duplicates Z: 33 31.028 2.096 0.813 0.520 0.938 0.562 CA 1.509 30 residues pruned to eliminate duplicates Z: 7 10.042 2.065 0.932 0.288 0.833 0.500 CA 1.564 7 residues pruned to eliminate duplicates Z: 22 27.148 2.067 0.918 0.621 0.952 0.714 CA 1.400 22 residues pruned to eliminate duplicates Z: 22 26.678 2.104 0.938 0.508 0.905 0.619 CA 1.565 22 residues pruned to eliminate duplicates Z: 35 31.829 2.109 0.810 0.470 0.912 0.618 CA 1.618 35 residues pruned to eliminate duplicates Z: 23 31.610 2.082 1.082 0.580 0.955 0.682 CA 1.508 21 residues pruned to eliminate duplicates Z: 7 3.946 1.603 0.578 0.395 1.000 0.500 CA 0.711 7 residues pruned to eliminate duplicates Z: 22 29.409 2.088 1.016 0.596 1.000 0.619 CA 1.390 23 residues pruned to eliminate duplicates Z: 6 10.144 1.827 1.127 0.485 0.800 0.400 O 1.481 6 residues pruned to eliminate duplicates Z: 22 28.258 2.101 0.993 0.588 0.952 0.667 CA 1.421 22 residues pruned to eliminate duplicates Z: 35 22.280 1.877 0.869 0.424 0.882 0.471 CB 1.336 35 residues pruned to eliminate duplicates Z: 23 31.798 2.053 1.053 0.608 1.000 0.773 CA 1.451 22 residues pruned to eliminate duplicates Z: 6 4.497 1.543 0.541 0.301 1.000 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 22 30.273 2.102 0.937 0.594 0.952 0.714 CA 1.557 22 residues pruned to eliminate duplicates Z: 45 40.502 2.095 0.730 0.592 0.955 0.614 CA 1.616 45 residues pruned to eliminate duplicates 239 residues left after pruning, divided into chains as follows: A: 17 B: 9 C: 213 CC for partial structure against native data = 34.72 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.454, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.741 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, 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 369 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 39.707 2.317 0.996 0.918 0.933 0.533 CA 1.675 B: 15 30.151 2.406 0.769 0.902 0.786 0.357 CA 1.719 15 residues pruned to eliminate duplicates C: 16 33.471 2.196 0.823 0.931 1.000 0.800 CA 1.509 16 residues pruned to eliminate duplicates D: 24 30.080 2.082 0.956 0.534 1.000 0.609 CA 1.490 E: 16 35.705 2.337 0.788 0.921 1.000 0.733 CA 1.553 16 residues pruned to eliminate duplicates F: 7 8.765 1.889 0.452 0.724 0.667 0.667 C 1.600 G: 14 24.047 2.015 0.795 0.872 0.923 0.769 CA 1.456 H: 9 21.788 2.329 0.604 0.890 0.875 0.875 CA 1.695 9 residues pruned to eliminate duplicates I: 15 37.893 2.446 0.806 0.909 1.000 0.857 CA 1.628 15 residues pruned to eliminate duplicates J: 18 18.361 2.138 0.699 0.547 0.941 0.588 CA 1.244 K: 16 33.860 2.380 0.709 0.932 1.000 0.800 CA 1.502 16 residues pruned to eliminate duplicates L: 7 10.142 1.872 0.454 0.850 0.833 0.833 CA 1.352 M: 8 6.858 1.783 -0.044 0.708 0.857 0.571 CA 1.470 7 residues pruned to eliminate duplicates N: 13 19.824 2.032 0.641 0.879 0.917 0.500 CA 1.358 13 residues pruned to eliminate duplicates O: 15 16.257 1.876 0.607 0.821 0.786 0.714 CA 1.388 15 residues pruned to eliminate duplicates P: 8 19.017 2.310 0.373 0.905 1.000 1.000 CA 1.613 8 residues pruned to eliminate duplicates Q: 16 31.027 2.346 0.660 0.928 1.000 0.933 CA 1.440 16 residues pruned to eliminate duplicates R: 16 32.210 2.346 0.617 0.937 1.000 0.933 CA 1.526 16 residues pruned to eliminate duplicates S: 24 14.874 1.893 0.593 0.463 0.913 0.522 CA 1.169 T: 22 30.322 2.149 0.904 0.635 0.952 0.714 CA 1.496 22 residues pruned to eliminate duplicates U: 20 31.539 2.222 0.937 0.584 0.947 0.684 CA 1.637 20 residues pruned to eliminate duplicates V: 37 29.181 2.067 0.677 0.580 0.889 0.611 CB 1.461 21 residues pruned to eliminate duplicates W: 14 20.019 1.866 0.719 0.872 1.000 0.846 CB 1.261 X: 13 24.246 2.016 0.850 0.832 0.917 0.583 CA 1.538 13 residues pruned to eliminate duplicates Y: 17 22.468 2.017 0.459 0.939 1.000 0.938 CA 1.326 Z: 7 3.417 1.716 0.146 0.244 0.667 0.500 CA 1.432 7 residues pruned to eliminate duplicates Z: 72 34.867 2.015 0.497 0.539 0.901 0.648 CB 1.465 22 residues pruned to eliminate duplicates Z: 18 21.350 1.872 0.686 0.897 0.941 0.765 CB 1.248 Z: 15 36.418 2.447 0.799 0.910 1.000 0.857 CA 1.568 15 residues pruned to eliminate duplicates Z: 15 40.729 2.290 0.944 0.923 1.000 0.429 CA 1.719 16 residues pruned to eliminate duplicates Z: 21 29.080 2.137 0.858 0.567 0.950 0.750 CA 1.616 21 residues pruned to eliminate duplicates Z: 34 34.161 1.986 0.842 0.581 0.939 0.636 CA 1.600 34 residues pruned to eliminate duplicates Z: 24 30.345 2.061 0.943 0.545 0.957 0.739 CA 1.581 26 residues pruned to eliminate duplicates Z: 36 31.995 2.083 0.610 0.615 0.857 0.486 CA 1.687 36 residues pruned to eliminate duplicates Z: 6 8.583 1.578 0.518 0.726 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 8 16.303 2.074 0.628 0.872 1.000 1.000 CB 1.331 Z: 12 19.790 1.986 0.726 0.853 0.909 0.545 CA 1.416 12 residues pruned to eliminate duplicates Z: 11 13.271 2.104 0.767 0.474 0.900 0.700 CB 1.287 Z: 17 29.659 2.032 0.750 0.930 1.000 0.750 CA 1.458 17 residues pruned to eliminate duplicates Z: 15 19.954 2.253 0.312 0.871 0.929 0.857 CA 1.416 15 residues pruned to eliminate duplicates Z: 15 30.463 2.278 0.800 0.937 1.000 0.786 CA 1.381 15 residues pruned to eliminate duplicates Z: 13 19.258 1.918 0.517 0.774 1.000 0.250 N 1.499 13 residues pruned to eliminate duplicates Z: 12 20.848 2.085 0.732 0.868 0.909 0.636 CA 1.400 12 residues pruned to eliminate duplicates Z: 13 10.588 1.839 0.594 0.373 1.000 0.333 CB 1.194 13 residues pruned to eliminate duplicates Z: 23 22.147 2.164 0.679 0.560 0.909 0.500 CB 1.348 19 residues pruned to eliminate duplicates Z: 7 9.837 1.667 0.622 0.783 1.000 0.833 CA 1.158 Z: 13 23.238 1.979 0.519 0.900 1.000 0.417 CA 1.594 13 residues pruned to eliminate duplicates Z: 21 23.618 2.247 0.810 0.515 0.900 0.650 CA 1.421 15 residues pruned to eliminate duplicates Z: 23 24.956 2.083 0.831 0.525 0.955 0.636 CA 1.425 23 residues pruned to eliminate duplicates Z: 18 26.568 1.950 0.728 0.925 0.941 0.471 CA 1.425 18 residues pruned to eliminate duplicates Z: 10 7.731 1.758 0.348 0.517 1.000 0.444 CA 1.069 9 residues pruned to eliminate duplicates Z: 21 28.172 2.125 0.941 0.572 0.950 0.750 CA 1.500 21 residues pruned to eliminate duplicates Z: 30 24.798 2.102 0.621 0.477 0.897 0.483 CA 1.543 34 residues pruned to eliminate duplicates Z: 12 21.583 1.970 0.800 0.874 0.909 0.455 CA 1.469 12 residues pruned to eliminate duplicates Z: 19 35.656 2.229 0.988 0.636 0.944 0.667 CB 1.768 19 residues pruned to eliminate duplicates Z: 19 12.227 1.855 0.299 0.575 0.944 0.667 CB 1.177 19 residues pruned to eliminate duplicates Z: 24 12.058 1.768 0.513 0.468 0.913 0.652 CB 1.064 23 residues pruned to eliminate duplicates Z: 14 18.075 1.890 0.383 0.879 1.000 0.846 CA 1.390 14 residues pruned to eliminate duplicates Z: 9 13.949 1.981 0.642 0.832 0.875 0.750 CA 1.301 9 residues pruned to eliminate duplicates Z: 55 36.273 2.079 0.564 0.517 0.944 0.556 CA 1.581 55 residues pruned to eliminate duplicates Z: 17 25.953 2.015 0.689 0.930 0.938 0.688 CA 1.422 17 residues pruned to eliminate duplicates Z: 13 19.396 1.969 0.526 0.756 1.000 0.667 CA 1.484 13 residues pruned to eliminate duplicates Z: 21 19.338 2.060 0.693 0.524 0.950 0.750 CB 1.275 21 residues pruned to eliminate duplicates Z: 6 2.902 1.936 0.596 0.439 0.600 0.600 CB 0.746 Z: 12 9.152 1.884 0.593 0.440 0.909 0.545 CB 1.076 Z: 8 5.670 1.734 0.638 0.487 0.714 0.714 CA 1.069 8 residues pruned to eliminate duplicates Z: 17 18.670 1.830 0.551 0.912 0.938 0.688 CB 1.242 17 residues pruned to eliminate duplicates Z: 17 25.038 2.045 0.551 0.922 0.938 0.625 CA 1.480 17 residues pruned to eliminate duplicates Z: 17 25.186 2.042 0.543 0.933 0.938 0.562 CB 1.488 17 residues pruned to eliminate duplicates Z: 54 40.017 2.172 0.917 0.460 0.925 0.509 CA 1.488 54 residues pruned to eliminate duplicates Z: 10 16.354 1.866 0.477 0.875 1.000 1.000 CB 1.439 10 residues pruned to eliminate duplicates Z: 20 35.902 2.246 0.990 0.624 1.000 0.789 CA 1.640 20 residues pruned to eliminate duplicates Z: 12 15.615 2.020 0.193 0.818 1.000 0.636 CA 1.482 12 residues pruned to eliminate duplicates Z: 93 49.518 2.156 0.765 0.575 0.859 0.587 CA 1.470 94 residues pruned to eliminate duplicates Z: 14 19.935 1.951 0.563 0.926 1.000 0.923 CA 1.272 14 residues pruned to eliminate duplicates Z: 12 24.032 2.115 0.714 0.898 1.000 0.727 CA 1.431 12 residues pruned to eliminate duplicates Z: 12 18.674 2.099 0.260 0.931 1.000 0.818 CA 1.488 12 residues pruned to eliminate duplicates Z: 18 13.978 1.842 0.619 0.576 0.882 0.529 CA 1.197 18 residues pruned to eliminate duplicates Z: 18 13.602 1.963 0.417 0.573 0.882 0.588 CB 1.253 20 residues pruned to eliminate duplicates Z: 21 22.580 1.934 0.704 0.595 1.000 0.450 CA 1.399 21 residues pruned to eliminate duplicates Z: 17 27.610 2.033 0.768 0.940 0.938 0.750 CA 1.423 18 residues pruned to eliminate duplicates Z: 24 21.765 2.063 0.459 0.565 0.913 0.478 CA 1.551 24 residues pruned to eliminate duplicates Z: 18 19.726 1.948 0.365 0.909 1.000 0.765 CA 1.277 18 residues pruned to eliminate duplicates Z: 14 46.098 2.435 1.155 0.942 1.000 0.538 CA 1.690 14 residues pruned to eliminate duplicates Z: 6 5.723 2.062 0.985 0.416 0.800 0.800 CB 0.853 6 residues pruned to eliminate duplicates Z: 11 7.953 2.077 0.441 0.292 0.800 0.500 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 17.700 2.018 0.671 0.825 1.000 0.500 CB 1.401 9 residues pruned to eliminate duplicates Z: 14 22.225 1.978 0.644 0.933 1.000 1.000 CA 1.322 14 residues pruned to eliminate duplicates Z: 44 21.633 1.926 0.257 0.610 0.977 0.744 CB 1.256 41 residues pruned to eliminate duplicates Z: 52 41.355 2.220 0.813 0.526 0.980 0.588 CA 1.431 52 residues pruned to eliminate duplicates Z: 92 49.629 2.191 0.781 0.518 0.912 0.571 CA 1.437 94 residues pruned to eliminate duplicates Z: 16 16.247 1.839 0.507 0.898 0.933 0.733 CB 1.161 16 residues pruned to eliminate duplicates Z: 19 35.661 2.235 1.178 0.632 0.944 0.889 CA 1.616 19 residues pruned to eliminate duplicates Z: 21 16.328 1.798 0.507 0.605 1.000 0.700 CB 1.220 21 residues pruned to eliminate duplicates Z: 33 26.723 1.997 0.899 0.516 0.844 0.625 CA 1.454 33 residues pruned to eliminate duplicates Z: 15 22.079 2.317 0.456 0.934 1.000 0.786 CA 1.220 15 residues pruned to eliminate duplicates Z: 10 18.896 1.945 0.922 0.805 0.889 0.778 CA 1.453 10 residues pruned to eliminate duplicates Z: 22 15.737 1.899 0.597 0.538 0.952 0.762 CB 1.145 22 residues pruned to eliminate duplicates Z: 14 19.474 1.875 0.666 0.929 1.000 0.846 CB 1.210 14 residues pruned to eliminate duplicates Z: 8 11.457 1.928 0.662 0.584 0.857 0.857 CA 1.454 8 residues pruned to eliminate duplicates Z: 8 3.748 1.669 -0.158 0.369 0.857 0.429 C 1.352 Z: 14 19.599 1.884 0.689 0.763 1.000 0.615 CA 1.352 14 residues pruned to eliminate duplicates Z: 16 18.704 1.789 0.861 0.829 0.933 0.800 CB 1.170 15 residues pruned to eliminate duplicates Z: 10 18.753 1.857 0.878 0.892 1.000 0.667 CA 1.288 10 residues pruned to eliminate duplicates Z: 6 3.684 1.801 -0.327 0.635 0.800 0.600 C 1.497 Z: 17 17.406 1.845 0.411 0.888 0.938 0.812 CB 1.284 17 residues pruned to eliminate duplicates Z: 10 5.345 1.666 -0.009 0.587 0.778 0.667 CB 1.277 Z: 10 9.106 1.952 0.233 0.548 1.000 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 30 27.689 1.868 0.777 0.577 0.966 0.621 CB 1.490 30 residues pruned to eliminate duplicates Z: 14 20.792 1.886 0.732 0.927 1.000 0.846 CA 1.238 14 residues pruned to eliminate duplicates Z: 16 19.885 1.818 0.952 0.920 0.933 0.800 CB 1.091 15 residues pruned to eliminate duplicates Z: 30 18.382 2.047 0.692 0.380 0.931 0.483 CA 1.204 30 residues pruned to eliminate duplicates Z: 13 15.240 2.007 0.362 0.808 0.833 0.667 CA 1.476 13 residues pruned to eliminate duplicates Z: 12 8.343 1.715 0.230 0.507 0.909 0.545 CB 1.303 20 residues pruned to eliminate duplicates Z: 31 22.824 2.104 0.695 0.492 0.833 0.433 CB 1.414 31 residues pruned to eliminate duplicates Z: 71 45.618 2.243 0.760 0.529 0.914 0.557 CA 1.467 71 residues pruned to eliminate duplicates Z: 10 13.832 1.860 0.399 0.881 1.000 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 17 18.696 1.943 0.316 0.922 1.000 0.812 CA 1.285 17 residues pruned to eliminate duplicates Z: 15 11.442 1.820 0.701 0.458 0.929 0.357 CA 1.111 15 residues pruned to eliminate duplicates Z: 14 27.336 1.951 0.940 0.955 1.000 0.538 CA 1.377 18 residues pruned to eliminate duplicates Z: 13 17.165 1.889 0.672 0.858 0.917 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 56 42.849 2.104 0.838 0.571 0.891 0.564 CA 1.565 56 residues pruned to eliminate duplicates Z: 10 11.057 1.700 0.584 0.878 1.000 0.889 CA 0.993 10 residues pruned to eliminate duplicates Z: 8 5.057 1.575 0.543 0.588 0.714 0.714 CA 1.012 8 residues pruned to eliminate duplicates Z: 58 48.775 2.163 0.786 0.595 0.947 0.684 CA 1.611 58 residues pruned to eliminate duplicates Z: 11 5.661 1.719 -0.120 0.674 0.900 0.900 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 2.440 1.657 -0.021 0.398 0.800 0.600 CA 0.936 Z: 17 18.297 1.968 0.306 0.893 1.000 0.875 CA 1.277 17 residues pruned to eliminate duplicates Z: 50 25.401 2.155 0.565 0.420 0.857 0.469 CA 1.364 50 residues pruned to eliminate duplicates Z: 9 6.472 1.944 -0.051 0.518 1.000 0.500 CA 1.220 9 residues pruned to eliminate duplicates Z: 67 28.748 2.002 0.478 0.446 0.864 0.530 CB 1.463 67 residues pruned to eliminate duplicates Z: 7 8.516 1.717 0.547 0.836 1.000 0.667 CA 0.980 7 residues pruned to eliminate duplicates Z: 9 9.422 2.234 -0.018 0.922 1.000 1.000 CA 1.067 9 residues pruned to eliminate duplicates Z: 25 24.803 1.972 0.879 0.594 0.875 0.542 CB 1.426 25 residues pruned to eliminate duplicates Z: 12 17.801 2.074 0.184 0.919 1.000 0.909 CA 1.540 12 residues pruned to eliminate duplicates Z: 7 8.379 1.760 0.479 0.451 1.000 0.500 O 1.382 7 residues pruned to eliminate duplicates Z: 13 18.390 1.844 0.603 0.925 1.000 0.750 CA 1.260 13 residues pruned to eliminate duplicates Z: 21 16.023 1.865 0.557 0.521 1.000 0.800 CB 1.209 21 residues pruned to eliminate duplicates Z: 17 22.560 2.053 0.428 0.920 0.938 0.688 CA 1.445 17 residues pruned to eliminate duplicates Z: 7 3.208 1.655 0.044 0.398 0.667 0.667 C 1.267 7 residues pruned to eliminate duplicates Z: 18 19.030 2.089 0.597 0.647 0.941 0.824 CB 1.282 18 residues pruned to eliminate duplicates Z: 15 18.824 1.899 0.726 0.904 0.929 0.714 CB 1.177 15 residues pruned to eliminate duplicates Z: 18 10.378 1.830 0.429 0.514 0.824 0.706 CB 1.153 18 residues pruned to eliminate duplicates Z: 33 30.116 2.079 0.625 0.633 0.938 0.656 CA 1.484 33 residues pruned to eliminate duplicates Z: 36 36.319 2.151 0.690 0.604 0.914 0.629 CA 1.673 36 residues pruned to eliminate duplicates Z: 11 28.028 2.170 1.046 0.913 1.000 0.700 CA 1.413 11 residues pruned to eliminate duplicates Z: 25 12.910 1.845 0.488 0.405 0.875 0.625 CB 1.213 25 residues pruned to eliminate duplicates Z: 10 10.528 1.797 0.677 0.659 0.889 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 16 13.449 1.929 0.479 0.521 0.933 0.733 CA 1.278 16 residues pruned to eliminate duplicates Z: 14 19.489 1.961 0.560 0.929 1.000 0.923 CA 1.236 14 residues pruned to eliminate duplicates Z: 17 12.533 1.877 0.435 0.520 0.938 0.625 CA 1.217 17 residues pruned to eliminate duplicates Z: 14 10.094 1.550 0.367 0.878 0.846 0.615 CA 1.133 14 residues pruned to eliminate duplicates Z: 10 14.932 1.845 0.526 0.928 1.000 0.889 CA 1.238 10 residues pruned to eliminate duplicates Z: 16 6.362 1.465 0.455 0.376 0.800 0.600 CB 1.099 13 residues pruned to eliminate duplicates Z: 36 35.529 2.191 0.656 0.584 0.914 0.657 CA 1.671 36 residues pruned to eliminate duplicates Z: 7 4.201 1.848 -0.234 0.705 0.833 0.667 C 1.206 7 residues pruned to eliminate duplicates Z: 9 8.987 1.847 0.352 0.855 1.000 0.875 CA 0.939 9 residues pruned to eliminate duplicates Z: 6 4.222 1.608 0.427 0.489 0.800 0.600 O 1.040 Z: 21 23.875 2.037 0.811 0.581 1.000 0.650 CA 1.340 21 residues pruned to eliminate duplicates Z: 15 16.334 2.136 0.814 0.552 0.857 0.500 CA 1.249 15 residues pruned to eliminate duplicates Z: 11 14.181 1.758 0.543 0.885 1.000 0.600 CA 1.194 11 residues pruned to eliminate duplicates Z: 9 7.768 1.551 0.597 0.436 0.875 0.500 C 1.353 9 residues pruned to eliminate duplicates Z: 61 32.997 1.943 0.590 0.642 0.917 0.650 CB 1.317 61 residues pruned to eliminate duplicates Z: 79 42.600 2.021 0.717 0.544 0.897 0.564 CA 1.483 82 residues pruned to eliminate duplicates Z: 24 19.429 2.169 0.708 0.505 0.913 0.696 CA 1.192 24 residues pruned to eliminate duplicates Z: 8 5.980 1.622 -0.017 0.610 1.000 0.714 CB 1.276 Z: 50 34.315 1.992 0.597 0.663 0.939 0.816 CA 1.412 50 residues pruned to eliminate duplicates Z: 16 35.436 2.311 0.805 0.939 1.000 0.933 CA 1.524 16 residues pruned to eliminate duplicates Z: 22 16.661 2.017 0.567 0.542 1.000 0.476 CB 1.103 22 residues pruned to eliminate duplicates Z: 25 23.229 1.819 0.779 0.637 0.917 0.458 CB 1.406 24 residues pruned to eliminate duplicates Z: 9 5.169 1.751 -0.058 0.496 1.000 0.625 CB 1.113 15 residues pruned to eliminate duplicates Z: 46 26.958 2.040 0.508 0.543 0.889 0.622 CB 1.409 46 residues pruned to eliminate duplicates Z: 104 50.180 2.077 0.656 0.530 0.903 0.621 CB 1.546 104 residues pruned to eliminate duplicates Z: 8 10.937 2.025 0.351 0.836 0.857 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 5.128 1.676 0.290 0.835 0.800 0.600 CB 0.993 Z: 19 15.560 1.828 0.587 0.562 1.000 0.611 CB 1.190 19 residues pruned to eliminate duplicates Z: 10 4.013 1.461 0.105 0.500 0.889 0.667 CA 0.933 Z: 14 18.392 1.899 0.393 0.900 1.000 0.846 CB 1.377 15 residues pruned to eliminate duplicates Z: 17 20.004 2.014 0.413 0.869 0.938 0.625 CA 1.369 17 residues pruned to eliminate duplicates Z: 10 11.607 1.818 0.634 0.884 0.889 0.889 CA 1.059 10 residues pruned to eliminate duplicates Z: 14 15.412 1.976 0.715 0.464 0.923 0.538 CA 1.418 14 residues pruned to eliminate duplicates Z: 52 34.503 1.981 0.626 0.679 0.941 0.804 CB 1.352 52 residues pruned to eliminate duplicates Z: 17 12.926 1.984 0.591 0.400 0.875 0.562 CB 1.300 17 residues pruned to eliminate duplicates Z: 10 14.997 1.827 0.637 0.802 1.000 0.333 CA 1.284 10 residues pruned to eliminate duplicates Z: 7 4.561 1.353 0.431 0.816 1.000 0.833 C 0.731 Z: 8 10.243 1.952 0.235 0.908 1.000 1.000 CA 1.141 8 residues pruned to eliminate duplicates Z: 42 41.539 2.116 0.763 0.657 0.976 0.610 CA 1.540 42 residues pruned to eliminate duplicates Z: 12 21.088 1.959 0.550 0.913 1.000 0.455 CA 1.483 12 residues pruned to eliminate duplicates Z: 17 25.662 2.036 0.614 0.934 1.000 0.750 CA 1.361 17 residues pruned to eliminate duplicates Z: 17 21.749 2.040 0.401 0.914 0.938 0.688 CB 1.436 17 residues pruned to eliminate duplicates Z: 11 7.441 1.738 0.259 0.456 0.900 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 13 19.591 1.955 0.440 0.868 1.000 0.750 CA 1.468 13 residues pruned to eliminate duplicates Z: 8 4.155 1.397 0.651 0.477 0.857 0.429 CB 0.814 7 residues pruned to eliminate duplicates Z: 28 21.216 1.821 0.615 0.691 0.963 0.704 CA 1.210 28 residues pruned to eliminate duplicates Z: 17 15.372 2.018 0.398 0.379 1.000 0.625 CB 1.549 17 residues pruned to eliminate duplicates Z: 13 12.598 1.807 0.551 0.527 1.000 0.667 CA 1.263 13 residues pruned to eliminate duplicates Z: 16 8.256 1.620 0.376 0.436 0.800 0.467 CB 1.277 16 residues pruned to eliminate duplicates Z: 61 44.565 2.159 0.789 0.586 0.917 0.567 CA 1.496 61 residues pruned to eliminate duplicates Z: 10 16.382 1.870 0.668 0.898 1.000 0.667 CB 1.253 10 residues pruned to eliminate duplicates Z: 28 15.795 1.813 0.690 0.462 0.815 0.630 CB 1.266 28 residues pruned to eliminate duplicates Z: 17 7.630 1.714 0.321 0.424 0.875 0.562 CB 1.042 15 residues pruned to eliminate duplicates Z: 6 2.458 1.455 0.343 0.319 0.600 0.400 CA 1.144 Z: 8 14.798 1.944 0.535 0.818 1.000 0.857 CA 1.422 8 residues pruned to eliminate duplicates Z: 16 17.165 1.849 0.639 0.865 0.933 0.733 CB 1.148 16 residues pruned to eliminate duplicates Z: 10 5.245 1.546 0.455 0.445 0.778 0.556 CB 1.058 Z: 14 23.520 1.906 0.871 0.925 1.000 0.615 CB 1.284 14 residues pruned to eliminate duplicates Z: 28 22.914 2.081 0.590 0.453 0.889 0.481 CB 1.574 28 residues pruned to eliminate duplicates Z: 18 23.607 1.955 0.550 0.916 1.000 0.765 CA 1.334 18 residues pruned to eliminate duplicates Z: 9 17.043 1.957 0.776 0.833 1.000 1.000 CB 1.300 9 residues pruned to eliminate duplicates Z: 10 9.995 1.462 0.699 0.878 1.000 0.889 CB 0.973 Z: 31 25.392 1.918 0.715 0.629 0.900 0.767 CB 1.387 27 residues pruned to eliminate duplicates Z: 37 25.473 2.019 0.695 0.432 0.889 0.556 CA 1.497 37 residues pruned to eliminate duplicates Z: 10 7.968 1.468 0.445 0.841 0.889 0.444 CB 1.050 10 residues pruned to eliminate duplicates Z: 17 17.210 2.004 0.287 0.940 1.000 0.938 CA 1.159 17 residues pruned to eliminate duplicates Z: 10 6.288 1.640 0.580 0.386 0.778 0.444 CA 1.173 10 residues pruned to eliminate duplicates Z: 18 30.408 1.951 0.948 0.941 0.941 0.471 CA 1.432 18 residues pruned to eliminate duplicates Z: 15 14.203 1.800 0.356 0.897 1.000 0.714 CB 1.113 15 residues pruned to eliminate duplicates Z: 9 6.784 1.555 0.350 0.584 0.875 0.500 CA 1.204 Z: 21 22.824 1.778 0.763 0.805 0.950 0.800 CB 1.313 21 residues pruned to eliminate duplicates Z: 28 19.957 1.889 0.652 0.562 0.926 0.630 CB 1.251 28 residues pruned to eliminate duplicates Z: 6 10.731 1.891 0.581 0.854 0.800 0.400 CB 1.482 6 residues pruned to eliminate duplicates Z: 15 17.436 1.863 0.697 0.719 0.786 0.357 N 1.539 15 residues pruned to eliminate duplicates Z: 10 4.626 1.417 0.281 0.538 0.778 0.556 CB 1.052 6 residues pruned to eliminate duplicates Z: 9 3.897 1.607 0.422 0.347 0.625 0.500 CB 1.139 Z: 21 20.236 2.063 0.480 0.553 0.900 0.600 CA 1.564 21 residues pruned to eliminate duplicates Z: 6 2.880 1.439 0.937 0.283 0.600 0.200 CB 0.984 Z: 14 14.606 1.857 0.463 0.845 0.923 0.769 CA 1.201 14 residues pruned to eliminate duplicates Z: 6 2.478 1.444 0.387 0.436 0.800 0.400 N 0.738 Z: 10 7.839 1.468 0.285 0.807 1.000 0.778 CA 1.059 10 residues pruned to eliminate duplicates Z: 11 3.488 1.537 0.101 0.310 0.800 0.300 CB 1.006 11 residues pruned to eliminate duplicates Z: 35 34.522 2.137 0.560 0.611 0.971 0.559 CA 1.646 35 residues pruned to eliminate duplicates Z: 11 5.473 1.803 0.327 0.393 0.700 0.400 CB 1.157 11 residues pruned to eliminate duplicates Z: 17 19.599 1.784 0.860 0.895 1.000 0.750 CA 1.059 17 residues pruned to eliminate duplicates Z: 15 14.762 1.874 0.437 0.861 0.929 0.571 CB 1.159 15 residues pruned to eliminate duplicates Z: 10 20.425 1.857 1.021 0.921 1.000 0.667 CA 1.276 19 residues pruned to eliminate duplicates Z: 10 13.083 2.010 0.436 0.912 1.000 0.778 CA 1.070 10 residues pruned to eliminate duplicates Z: 9 4.597 1.622 0.000 0.572 0.750 0.625 C 1.246 9 residues pruned to eliminate duplicates Z: 15 8.216 1.636 0.216 0.513 0.857 0.571 CB 1.272 Z: 80 32.389 1.868 0.497 0.611 0.937 0.734 CB 1.252 80 residues pruned to eliminate duplicates Z: 12 11.566 1.837 0.453 0.757 1.000 1.000 CA 1.040 12 residues pruned to eliminate duplicates Z: 27 25.498 2.047 0.581 0.562 1.000 0.731 CA 1.455 27 residues pruned to eliminate duplicates Z: 9 4.802 1.670 0.113 0.584 1.000 0.750 CB 0.842 9 residues pruned to eliminate duplicates Z: 18 10.629 1.767 0.411 0.615 0.941 0.588 CB 0.985 35 residues pruned to eliminate duplicates Z: 21 11.626 1.822 0.294 0.505 0.900 0.550 CB 1.219 21 residues pruned to eliminate duplicates Z: 6 8.285 1.840 0.117 0.830 1.000 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 23 24.243 1.908 0.696 0.736 0.955 0.318 CB 1.354 23 residues pruned to eliminate duplicates Z: 13 20.648 1.920 0.973 0.894 0.833 0.417 CA 1.354 13 residues pruned to eliminate duplicates Z: 7 3.879 1.509 0.001 0.873 1.000 1.000 CA 0.764 7 residues pruned to eliminate duplicates Z: 6 2.567 1.751 0.140 0.335 0.800 0.600 N 0.861 Z: 17 17.466 1.918 0.279 0.936 1.000 0.875 CA 1.240 17 residues pruned to eliminate duplicates Z: 9 8.682 1.521 0.531 0.840 0.875 0.750 CA 1.124 9 residues pruned to eliminate duplicates 7 1.884 1.422 0.244 0.111 0.667 0.500 C 1.067 ? Z: 23 13.377 1.782 0.578 0.492 0.818 0.727 CA 1.249 23 residues pruned to eliminate duplicates Z: 7 8.523 1.717 0.575 0.860 1.000 0.833 CA 0.946 7 residues pruned to eliminate duplicates Z: 17 31.254 2.256 1.066 0.642 0.938 0.625 CA 1.565 17 residues pruned to eliminate duplicates Z: 10 7.647 1.475 0.467 0.817 1.000 0.667 CA 0.895 10 residues pruned to eliminate duplicates Z: 60 37.211 2.085 0.654 0.544 0.898 0.559 CA 1.498 75 residues pruned to eliminate duplicates Z: 15 16.968 1.803 0.630 0.895 1.000 0.786 CB 1.106 15 residues pruned to eliminate duplicates Z: 60 31.707 1.990 0.600 0.502 0.847 0.492 CB 1.526 60 residues pruned to eliminate duplicates Z: 26 15.903 1.721 0.524 0.527 0.960 0.560 CB 1.230 26 residues pruned to eliminate duplicates Z: 14 15.431 1.947 0.744 0.441 0.923 0.692 CA 1.451 14 residues pruned to eliminate duplicates Z: 8 9.771 1.646 0.673 0.802 0.857 0.571 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 8.456 1.647 0.381 0.826 1.000 0.833 CB 1.144 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 20.501 1.918 0.564 0.779 1.000 0.800 CB 1.379 16 residues pruned to eliminate duplicates Z: 17 14.077 1.837 0.435 0.646 0.875 0.500 CA 1.331 17 residues pruned to eliminate duplicates Z: 19 16.346 1.831 0.401 0.718 1.000 0.667 CB 1.233 17 residues pruned to eliminate duplicates Z: 15 18.728 1.831 0.747 0.895 1.000 0.786 CB 1.122 18 residues pruned to eliminate duplicates Z: 14 20.758 1.915 0.711 0.922 1.000 0.769 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 23.384 1.911 0.717 0.804 1.000 0.688 CB 1.366 14 residues pruned to eliminate duplicates Z: 16 16.989 1.771 0.676 0.907 1.000 0.667 CB 1.050 16 residues pruned to eliminate duplicates Z: 71 36.446 1.918 0.592 0.673 0.914 0.671 CB 1.330 104 residues pruned to eliminate duplicates Z: 15 19.486 1.927 0.786 0.653 1.000 0.500 CA 1.312 15 residues pruned to eliminate duplicates Z: 16 22.161 1.905 0.726 0.808 1.000 0.467 CB 1.330 16 residues pruned to eliminate duplicates Z: 16 23.049 1.920 0.712 0.793 1.000 0.600 CB 1.400 16 residues pruned to eliminate duplicates Z: 15 19.594 1.821 0.840 0.901 1.000 0.500 CB 1.116 15 residues pruned to eliminate duplicates Z: 18 19.002 1.843 0.754 0.734 0.882 0.529 CB 1.309 18 residues pruned to eliminate duplicates Z: 20 15.387 1.742 0.553 0.664 0.947 0.526 CA 1.183 20 residues pruned to eliminate duplicates Z: 16 22.773 1.944 0.879 0.857 0.933 0.600 CB 1.271 17 residues pruned to eliminate duplicates Z: 8 10.839 2.089 0.629 0.561 0.857 0.714 CB 1.324 Z: 8 14.985 2.164 0.816 0.599 0.857 0.714 CB 1.530 8 residues pruned to eliminate duplicates Z: 6 10.490 2.142 0.384 0.834 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 10 9.282 2.115 0.428 0.446 0.889 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 71 41.686 1.912 0.760 0.665 0.971 0.543 CB 1.308 79 residues pruned to eliminate duplicates Z: 9 13.297 2.283 0.661 0.591 0.875 0.625 CB 1.298 Z: 6 2.608 1.143 0.463 0.241 1.000 0.600 C 0.941 6 residues pruned to eliminate duplicates Z: 20 12.375 1.832 0.707 0.429 0.895 0.579 CB 1.092 20 residues pruned to eliminate duplicates Z: 6 3.098 1.365 0.556 0.399 1.000 0.600 N 0.726 6 residues pruned to eliminate duplicates Z: 54 26.372 1.929 0.771 0.380 0.830 0.491 CA 1.451 13 residues pruned to eliminate duplicates Z: 6 3.651 1.512 0.664 0.377 0.800 0.600 N 0.925 Z: 6 6.802 1.650 0.991 0.404 1.000 0.600 CA 1.024 Z: 10 10.319 1.754 0.541 0.691 0.889 0.667 CA 1.202 10 residues pruned to eliminate duplicates Z: 77 40.939 1.975 0.592 0.675 0.934 0.763 CB 1.360 77 residues pruned to eliminate duplicates Z: 84 33.627 1.910 0.543 0.575 0.892 0.663 CB 1.306 93 residues pruned to eliminate duplicates Z: 51 24.123 1.872 0.426 0.580 0.940 0.660 CA 1.259 51 residues pruned to eliminate duplicates Z: 35 21.077 1.917 0.280 0.644 0.941 0.735 CB 1.368 35 residues pruned to eliminate duplicates Z: 77 39.624 1.973 0.584 0.662 0.934 0.737 CB 1.339 77 residues pruned to eliminate duplicates Z: 37 25.394 1.862 0.723 0.560 0.917 0.694 CB 1.358 37 residues pruned to eliminate duplicates Z: 63 33.502 1.945 0.484 0.644 0.935 0.726 CB 1.377 63 residues pruned to eliminate duplicates Z: 47 28.378 1.933 0.495 0.649 0.957 0.761 CB 1.318 47 residues pruned to eliminate duplicates Z: 79 38.162 1.941 0.593 0.644 0.910 0.654 CB 1.341 79 residues pruned to eliminate duplicates Z: 59 32.595 1.914 0.578 0.629 0.931 0.759 CB 1.349 59 residues pruned to eliminate duplicates Z: 62 34.659 1.931 0.548 0.613 0.967 0.689 CB 1.379 62 residues pruned to eliminate duplicates Z: 63 36.410 1.956 0.591 0.644 0.935 0.694 CA 1.389 63 residues pruned to eliminate duplicates Z: 63 33.397 1.935 0.544 0.652 0.903 0.677 CB 1.365 63 residues pruned to eliminate duplicates Z: 61 31.994 1.899 0.635 0.617 0.900 0.650 CB 1.324 61 residues pruned to eliminate duplicates Z: 69 32.070 1.873 0.525 0.649 0.912 0.618 CA 1.300 69 residues pruned to eliminate duplicates Z: 51 35.572 1.981 0.696 0.654 0.940 0.700 CB 1.380 51 residues pruned to eliminate duplicates Z: 63 26.738 1.869 0.485 0.557 0.855 0.661 CB 1.354 63 residues pruned to eliminate duplicates Z: 62 36.407 1.965 0.547 0.676 0.934 0.672 CB 1.395 62 residues pruned to eliminate duplicates Z: 50 31.963 1.978 0.627 0.669 0.898 0.735 CA 1.351 50 residues pruned to eliminate duplicates Z: 25 22.085 1.917 0.481 0.660 0.958 0.500 CB 1.428 25 residues pruned to eliminate duplicates Z: 43 27.256 1.899 0.552 0.651 0.905 0.619 CB 1.371 43 residues pruned to eliminate duplicates Z: 62 32.645 1.935 0.603 0.602 0.918 0.639 CB 1.332 62 residues pruned to eliminate duplicates Z: 61 35.452 1.939 0.599 0.666 0.950 0.750 CB 1.333 61 residues pruned to eliminate duplicates Z: 64 39.818 1.971 0.582 0.667 0.968 0.762 CB 1.423 64 residues pruned to eliminate duplicates Z: 72 34.876 1.943 0.573 0.606 0.930 0.648 CB 1.317 72 residues pruned to eliminate duplicates Z: 21 20.739 1.975 0.468 0.739 0.900 0.450 CB 1.434 21 residues pruned to eliminate duplicates Z: 60 38.208 1.965 0.665 0.656 0.932 0.661 CB 1.411 60 residues pruned to eliminate duplicates Z: 69 37.961 1.937 0.606 0.646 0.941 0.647 CB 1.372 69 residues pruned to eliminate duplicates Z: 32 24.888 1.864 0.709 0.616 0.935 0.548 CB 1.344 32 residues pruned to eliminate duplicates Z: 54 29.457 1.910 0.582 0.617 0.925 0.642 CB 1.297 54 residues pruned to eliminate duplicates Z: 75 45.392 2.095 0.657 0.607 0.932 0.595 CA 1.472 75 residues pruned to eliminate duplicates Z: 79 46.506 2.097 0.738 0.556 0.936 0.641 CA 1.462 79 residues pruned to eliminate duplicates Z: 39 43.576 2.262 0.901 0.621 0.947 0.684 CA 1.548 39 residues pruned to eliminate duplicates Z: 41 37.474 2.226 0.678 0.577 0.950 0.650 CA 1.550 41 residues pruned to eliminate duplicates Z: 45 38.799 2.291 0.719 0.583 0.909 0.682 CA 1.509 45 residues pruned to eliminate duplicates Z: 26 38.429 2.307 0.891 0.635 0.920 0.640 CA 1.687 26 residues pruned to eliminate duplicates Z: 74 47.573 2.197 0.854 0.536 0.904 0.603 CA 1.459 74 residues pruned to eliminate duplicates Z: 39 45.001 2.293 0.839 0.621 0.974 0.763 CA 1.587 39 residues pruned to eliminate duplicates Z: 24 40.974 2.332 1.068 0.643 0.957 0.783 CA 1.620 24 residues pruned to eliminate duplicates Z: 30 36.519 2.236 0.917 0.608 0.931 0.655 CA 1.534 30 residues pruned to eliminate duplicates Z: 88 47.829 2.086 0.675 0.607 0.920 0.529 CA 1.441 88 residues pruned to eliminate duplicates Z: 56 37.999 2.204 0.805 0.500 0.873 0.618 CA 1.476 56 residues pruned to eliminate duplicates Z: 32 42.136 2.277 0.969 0.601 0.968 0.710 CA 1.584 32 residues pruned to eliminate duplicates Z: 71 52.058 2.230 0.903 0.542 0.957 0.643 CA 1.470 71 residues pruned to eliminate duplicates Z: 45 36.590 2.149 0.753 0.577 0.955 0.659 CA 1.424 45 residues pruned to eliminate duplicates Z: 43 38.540 2.216 0.798 0.563 0.929 0.548 CA 1.513 43 residues pruned to eliminate duplicates Z: 89 46.958 2.079 0.610 0.589 0.920 0.602 CA 1.493 89 residues pruned to eliminate duplicates Z: 75 43.132 2.203 0.794 0.500 0.865 0.568 CA 1.467 75 residues pruned to eliminate duplicates Z: 39 37.976 2.282 0.758 0.589 0.921 0.632 CA 1.531 39 residues pruned to eliminate duplicates Z: 39 41.355 2.301 0.827 0.636 0.947 0.737 CA 1.482 39 residues pruned to eliminate duplicates Z: 71 45.580 2.204 0.777 0.533 0.900 0.571 CA 1.497 71 residues pruned to eliminate duplicates Z: 40 39.761 2.243 0.741 0.579 0.974 0.795 CA 1.551 40 residues pruned to eliminate duplicates Z: 40 35.255 2.215 0.652 0.594 0.949 0.692 CA 1.486 40 residues pruned to eliminate duplicates Z: 38 40.126 2.287 0.821 0.614 0.973 0.676 CA 1.462 38 residues pruned to eliminate duplicates Z: 20 12.326 2.051 0.346 0.423 0.895 0.632 CA 1.241 20 residues pruned to eliminate duplicates Z: 39 41.258 2.298 0.786 0.598 0.947 0.711 CA 1.568 39 residues pruned to eliminate duplicates Z: 40 44.183 2.279 0.958 0.630 0.974 0.692 CA 1.440 40 residues pruned to eliminate duplicates Z: 38 41.214 2.303 0.875 0.583 0.973 0.595 CA 1.489 38 residues pruned to eliminate duplicates Z: 26 20.321 2.193 0.628 0.430 0.880 0.640 CA 1.390 26 residues pruned to eliminate duplicates Z: 18 13.619 2.133 0.440 0.463 0.882 0.529 CA 1.266 18 residues pruned to eliminate duplicates Z: 38 35.079 2.298 0.703 0.629 0.919 0.676 CA 1.420 38 residues pruned to eliminate duplicates Z: 38 40.742 2.307 0.781 0.598 1.000 0.676 CA 1.485 38 residues pruned to eliminate duplicates Z: 17 16.533 2.236 0.681 0.449 0.875 0.438 CA 1.324 17 residues pruned to eliminate duplicates Z: 14 19.896 2.267 0.817 0.507 0.923 0.769 CA 1.441 14 residues pruned to eliminate duplicates Z: 25 21.339 2.234 0.931 0.423 0.833 0.583 CA 1.313 25 residues pruned to eliminate duplicates Z: 29 23.364 2.219 0.763 0.398 0.893 0.500 CA 1.408 29 residues pruned to eliminate duplicates Z: 48 43.228 2.317 0.901 0.524 0.936 0.660 CA 1.493 48 residues pruned to eliminate duplicates Z: 30 20.976 2.113 0.888 0.378 0.897 0.517 CA 1.241 30 residues pruned to eliminate duplicates Z: 54 39.837 2.252 0.846 0.485 0.906 0.528 CA 1.475 54 residues pruned to eliminate duplicates Z: 26 16.412 2.169 0.541 0.399 0.800 0.360 CA 1.365 26 residues pruned to eliminate duplicates Z: 29 22.266 2.199 0.774 0.411 0.893 0.464 CA 1.327 29 residues pruned to eliminate duplicates Z: 29 19.121 2.177 0.571 0.361 0.857 0.500 CA 1.431 29 residues pruned to eliminate duplicates Z: 51 42.113 2.279 0.828 0.509 0.940 0.600 CA 1.509 51 residues pruned to eliminate duplicates Z: 46 30.334 2.194 0.816 0.434 0.867 0.511 CA 1.403 46 residues pruned to eliminate duplicates Z: 45 33.889 2.225 0.805 0.482 0.886 0.477 CA 1.462 45 residues pruned to eliminate duplicates Z: 28 22.580 2.187 0.764 0.443 0.889 0.667 CA 1.344 28 residues pruned to eliminate duplicates Z: 29 21.302 2.137 0.655 0.394 0.929 0.536 CB 1.371 29 residues pruned to eliminate duplicates Z: 47 30.025 2.190 0.693 0.454 0.913 0.543 CA 1.370 47 residues pruned to eliminate duplicates Z: 110 54.916 2.141 0.725 0.575 0.899 0.550 CA 1.474 110 residues pruned to eliminate duplicates Z: 90 60.751 2.249 0.895 0.545 0.966 0.539 CA 1.496 90 residues pruned to eliminate duplicates Z: 36 24.180 2.125 0.636 0.461 0.914 0.457 CB 1.338 36 residues pruned to eliminate duplicates Z: 66 33.217 1.993 0.673 0.497 0.938 0.569 CB 1.320 66 residues pruned to eliminate duplicates Z: 22 23.713 2.139 0.907 0.566 0.952 0.667 CB 1.249 22 residues pruned to eliminate duplicates Z: 24 17.673 2.070 0.634 0.512 0.913 0.696 CB 1.179 24 residues pruned to eliminate duplicates Z: 25 23.694 2.112 0.850 0.567 0.958 0.583 CB 1.210 25 residues pruned to eliminate duplicates Z: 46 31.922 2.120 0.828 0.486 0.889 0.644 CA 1.401 46 residues pruned to eliminate duplicates Z: 26 21.738 2.085 0.739 0.503 0.920 0.560 CB 1.300 26 residues pruned to eliminate duplicates Z: 28 20.887 2.019 0.667 0.504 0.963 0.593 CB 1.236 28 residues pruned to eliminate duplicates Z: 25 21.453 2.045 0.836 0.520 0.958 0.542 CB 1.194 25 residues pruned to eliminate duplicates Z: 30 19.210 1.987 0.702 0.463 0.931 0.552 CB 1.176 30 residues pruned to eliminate duplicates Z: 50 33.340 2.148 0.835 0.462 0.939 0.612 CA 1.338 50 residues pruned to eliminate duplicates Z: 29 22.048 2.085 0.768 0.475 0.893 0.536 CA 1.297 29 residues pruned to eliminate duplicates Z: 49 26.543 1.953 0.659 0.534 0.938 0.583 CB 1.220 49 residues pruned to eliminate duplicates Z: 32 18.219 1.990 0.644 0.392 0.871 0.548 CB 1.288 32 residues pruned to eliminate duplicates Z: 26 21.347 2.106 0.668 0.498 0.920 0.640 CB 1.323 26 residues pruned to eliminate duplicates Z: 20 16.042 2.004 0.774 0.408 0.895 0.579 CA 1.274 20 residues pruned to eliminate duplicates Z: 23 21.841 2.095 0.814 0.576 0.955 0.682 CB 1.193 23 residues pruned to eliminate duplicates Z: 18 27.202 2.213 1.055 0.569 1.000 0.765 CB 1.356 18 residues pruned to eliminate duplicates Z: 19 19.178 2.146 0.577 0.582 0.944 0.667 CA 1.307 19 residues pruned to eliminate duplicates Z: 20 20.407 2.135 0.647 0.545 1.000 0.737 CA 1.275 20 residues pruned to eliminate duplicates Z: 23 29.049 2.194 0.794 0.595 1.000 0.636 CB 1.437 23 residues pruned to eliminate duplicates Z: 28 21.620 2.076 0.641 0.480 0.963 0.667 CB 1.293 28 residues pruned to eliminate duplicates Z: 20 33.295 2.258 0.989 0.566 1.000 0.579 CA 1.595 20 residues pruned to eliminate duplicates Z: 55 41.620 2.085 0.749 0.584 0.944 0.500 CA 1.517 55 residues pruned to eliminate duplicates Z: 22 30.842 2.150 1.026 0.556 0.952 0.619 CA 1.536 22 residues pruned to eliminate duplicates Z: 57 48.889 2.161 0.815 0.584 0.946 0.554 CA 1.624 57 residues pruned to eliminate duplicates Z: 21 31.962 2.199 0.965 0.591 1.000 0.750 CA 1.516 21 residues pruned to eliminate duplicates Z: 34 26.408 1.998 0.762 0.440 0.909 0.485 CB 1.529 34 residues pruned to eliminate duplicates Z: 21 28.269 2.203 0.919 0.547 0.950 0.600 CA 1.503 21 residues pruned to eliminate duplicates Z: 34 29.163 1.985 0.729 0.534 0.939 0.545 CA 1.523 34 residues pruned to eliminate duplicates Z: 22 30.724 2.220 1.078 0.563 0.857 0.619 CA 1.595 22 residues pruned to eliminate duplicates Z: 41 33.772 1.983 0.816 0.562 0.925 0.625 CA 1.509 41 residues pruned to eliminate duplicates Z: 66 42.281 2.197 0.831 0.485 0.908 0.631 CA 1.458 66 residues pruned to eliminate duplicates Z: 20 31.957 2.274 0.910 0.558 1.000 0.579 CA 1.595 20 residues pruned to eliminate duplicates Z: 23 29.167 2.116 1.005 0.568 0.955 0.636 CA 1.437 23 residues pruned to eliminate duplicates Z: 22 37.688 2.204 1.072 0.601 0.952 0.714 CA 1.718 22 residues pruned to eliminate duplicates Z: 23 34.714 2.191 0.954 0.571 1.000 0.636 CA 1.614 23 residues pruned to eliminate duplicates Z: 23 29.308 2.113 0.920 0.544 1.000 0.545 CA 1.476 23 residues pruned to eliminate duplicates Z: 20 29.906 2.246 0.849 0.551 0.947 0.737 CA 1.659 20 residues pruned to eliminate duplicates Z: 56 36.956 2.015 0.751 0.477 0.927 0.582 CA 1.560 56 residues pruned to eliminate duplicates Z: 63 36.134 2.043 0.761 0.526 0.935 0.710 CB 1.329 63 residues pruned to eliminate duplicates Z: 37 33.692 2.069 0.757 0.587 0.972 0.694 CB 1.461 37 residues pruned to eliminate duplicates Z: 37 32.801 2.020 0.816 0.545 0.944 0.667 CB 1.511 37 residues pruned to eliminate duplicates Z: 36 36.170 2.105 0.817 0.587 0.943 0.714 CB 1.560 36 residues pruned to eliminate duplicates Z: 17 12.063 1.796 0.348 0.540 1.000 0.688 CB 1.198 17 residues pruned to eliminate duplicates Z: 19 15.888 1.911 0.484 0.515 1.000 0.611 CB 1.301 19 residues pruned to eliminate duplicates Z: 13 12.425 1.787 0.618 0.500 0.917 0.583 CB 1.354 13 residues pruned to eliminate duplicates Z: 19 10.852 1.788 0.363 0.572 1.000 0.667 CB 0.980 19 residues pruned to eliminate duplicates Z: 91 42.445 2.019 0.559 0.533 0.944 0.622 CB 1.457 91 residues pruned to eliminate duplicates Z: 56 25.397 1.976 0.505 0.445 0.909 0.600 CB 1.341 56 residues pruned to eliminate duplicates Z: 13 11.953 1.894 0.480 0.544 1.000 0.750 CB 1.179 13 residues pruned to eliminate duplicates Z: 20 12.238 1.862 0.419 0.511 0.895 0.684 CB 1.174 20 residues pruned to eliminate duplicates Z: 21 11.459 1.811 0.370 0.476 0.950 0.700 CB 1.115 21 residues pruned to eliminate duplicates Z: 14 12.324 1.967 0.596 0.567 0.923 0.769 CB 1.105 14 residues pruned to eliminate duplicates Z: 85 41.044 2.036 0.592 0.540 0.917 0.643 CB 1.449 85 residues pruned to eliminate duplicates Z: 80 41.174 2.061 0.684 0.505 0.886 0.608 CB 1.499 80 residues pruned to eliminate duplicates Z: 21 15.491 1.861 0.595 0.459 0.850 0.550 CB 1.432 21 residues pruned to eliminate duplicates Z: 9 6.085 1.392 0.528 0.428 1.000 0.500 CB 1.090 24 residues pruned to eliminate duplicates Z: 6 3.684 1.391 0.383 0.449 1.000 0.600 CA 0.902 6 residues pruned to eliminate duplicates Z: 16 13.512 1.835 0.756 0.399 0.867 0.533 CB 1.389 16 residues pruned to eliminate duplicates Z: 69 40.029 2.078 0.603 0.543 0.912 0.647 CB 1.533 69 residues pruned to eliminate duplicates Z: 28 17.535 1.853 0.736 0.360 0.852 0.556 CB 1.431 28 residues pruned to eliminate duplicates Z: 21 14.867 1.904 0.701 0.350 0.850 0.600 CB 1.421 21 residues pruned to eliminate duplicates Z: 31 29.686 2.114 0.686 0.512 0.967 0.700 CA 1.554 31 residues pruned to eliminate duplicates Z: 21 15.071 1.881 0.611 0.398 0.900 0.650 CB 1.377 21 residues pruned to eliminate duplicates Z: 62 40.147 2.112 0.594 0.536 0.934 0.656 CB 1.578 62 residues pruned to eliminate duplicates Z: 18 14.892 1.892 0.496 0.447 0.882 0.588 CB 1.528 18 residues pruned to eliminate duplicates Z: 65 36.509 2.093 0.501 0.535 0.906 0.641 CB 1.548 65 residues pruned to eliminate duplicates Z: 59 33.785 2.058 0.466 0.525 0.914 0.500 CB 1.571 59 residues pruned to eliminate duplicates Z: 68 43.733 2.100 0.586 0.543 0.970 0.657 CA 1.585 68 residues pruned to eliminate duplicates Z: 30 26.413 2.149 0.478 0.516 0.931 0.690 CB 1.632 30 residues pruned to eliminate duplicates Z: 68 38.312 2.076 0.495 0.540 0.955 0.657 CA 1.518 68 residues pruned to eliminate duplicates Z: 52 35.911 2.146 0.559 0.566 0.922 0.647 CA 1.530 52 residues pruned to eliminate duplicates Z: 62 32.463 2.053 0.516 0.457 0.902 0.525 CB 1.548 62 residues pruned to eliminate duplicates Z: 32 25.993 2.120 0.549 0.478 0.903 0.516 CA 1.609 32 residues pruned to eliminate duplicates Z: 54 38.589 2.152 0.697 0.517 0.906 0.642 CA 1.576 54 residues pruned to eliminate duplicates Z: 55 43.373 2.131 0.648 0.555 0.963 0.630 CA 1.654 55 residues pruned to eliminate duplicates Z: 24 24.414 2.081 0.620 0.479 0.957 0.565 CA 1.612 24 residues pruned to eliminate duplicates Z: 38 32.895 2.136 0.687 0.549 0.892 0.595 CA 1.605 38 residues pruned to eliminate duplicates Z: 37 33.553 2.187 0.590 0.563 0.917 0.694 CA 1.650 37 residues pruned to eliminate duplicates Z: 38 33.802 2.124 0.577 0.584 0.946 0.568 CA 1.619 38 residues pruned to eliminate duplicates Z: 25 21.569 2.145 0.540 0.492 0.833 0.583 CA 1.613 25 residues pruned to eliminate duplicates Z: 53 38.328 2.123 0.677 0.590 0.904 0.615 CB 1.514 53 residues pruned to eliminate duplicates Z: 54 35.209 2.062 0.561 0.575 0.962 0.679 CB 1.452 54 residues pruned to eliminate duplicates Z: 38 30.091 2.097 0.642 0.469 0.946 0.541 CB 1.567 38 residues pruned to eliminate duplicates Z: 52 36.730 2.114 0.631 0.549 0.902 0.549 CA 1.577 52 residues pruned to eliminate duplicates Z: 35 37.371 2.187 0.691 0.606 0.912 0.559 CA 1.719 35 residues pruned to eliminate duplicates Z: 36 34.693 2.188 0.559 0.562 0.971 0.486 CA 1.666 36 residues pruned to eliminate duplicates Z: 36 35.643 2.185 0.626 0.569 0.914 0.486 CB 1.734 36 residues pruned to eliminate duplicates Z: 25 22.388 2.023 0.507 0.555 0.875 0.500 CA 1.623 25 residues pruned to eliminate duplicates Z: 36 32.802 2.127 0.670 0.547 0.886 0.400 CB 1.682 36 residues pruned to eliminate duplicates Z: 23 25.900 2.135 0.617 0.588 0.864 0.455 CA 1.702 23 residues pruned to eliminate duplicates Z: 36 32.301 2.156 0.632 0.601 0.857 0.600 CA 1.643 36 residues pruned to eliminate duplicates Z: 25 21.205 2.038 0.539 0.542 0.833 0.458 CB 1.590 25 residues pruned to eliminate duplicates Z: 23 26.228 2.131 0.468 0.611 1.000 0.500 CA 1.610 23 residues pruned to eliminate duplicates Z: 38 36.662 2.175 0.611 0.581 0.973 0.649 CA 1.636 38 residues pruned to eliminate duplicates Z: 28 23.032 2.067 0.603 0.506 0.852 0.481 CB 1.561 28 residues pruned to eliminate duplicates Z: 30 26.702 2.097 0.590 0.501 0.966 0.621 CA 1.539 30 residues pruned to eliminate duplicates Z: 36 27.758 2.057 0.489 0.595 0.971 0.743 CA 1.440 36 residues pruned to eliminate duplicates Z: 22 26.260 2.179 0.580 0.591 0.857 0.619 CA 1.779 22 residues pruned to eliminate duplicates Z: 22 21.596 2.157 0.414 0.569 0.905 0.524 CA 1.598 22 residues pruned to eliminate duplicates Z: 22 29.778 2.171 0.523 0.594 1.000 0.524 CB 1.797 22 residues pruned to eliminate duplicates Z: 26 23.031 2.114 0.578 0.512 0.880 0.600 CA 1.551 26 residues pruned to eliminate duplicates Z: 61 38.235 2.069 0.616 0.546 0.933 0.633 CB 1.512 61 residues pruned to eliminate duplicates Z: 36 26.396 2.059 0.537 0.595 0.914 0.686 CA 1.408 36 residues pruned to eliminate duplicates Z: 53 37.778 2.099 0.693 0.546 0.962 0.538 CA 1.466 53 residues pruned to eliminate duplicates Z: 37 29.084 2.071 0.677 0.576 0.917 0.611 CA 1.415 37 residues pruned to eliminate duplicates Z: 34 27.897 2.062 0.565 0.587 0.970 0.606 CA 1.427 34 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 16 D: 217 CC for partial structure against native data = 35.35 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.447, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.743 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.772 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.781 for dens.mod. cycle 10 TimeTaking 113.25