++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:11:16 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: ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.ins Phases from ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.phi Native data from ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.hkl Listing output to ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.lst Phases output to ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.phs Poly-Ala trace output to ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 32 2 1 Allowed origin shift code: 10 24667 Reflections read from file ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.phi 24667 Reflections read from file ./1vli-2.4-parrot-noncs/1vli-2.4-parrot-noncs.hkl 24667 Unique data, highest resolution = 2.380 Angstroms Anisotropic scaling: intensities multiplied by 0.000014h^2 +0.000014k^2 +0.000007l^2 +0.000000kl +0.000000hl +0.000014hk 23 Reflections with d > 2.580 and 0 in range 2.580 > d > 2.380 added Density sharpening factor set to 0.18 Fourier grid = 128 x 128 x 44 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.691 = 0.272, Contrast = 0.207, Connect. = 0.622 for dens.mod. cycle 1 = 0.299, Contrast = 0.418, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.747 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.913, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.946, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.962, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.970, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.973, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.973, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1419 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 351 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 28.566 1.894 0.774 0.919 1.000 0.765 CB 1.453 B: 18 14.593 1.898 0.469 0.746 0.824 0.588 CB 1.238 C: 10 21.683 1.847 1.198 0.719 0.889 0.778 CB 1.643 D: 73 32.930 1.912 0.750 0.542 0.861 0.625 CB 1.293 E: 53 35.346 1.985 0.844 0.615 0.904 0.596 CB 1.330 52 residues pruned to eliminate duplicates F: 18 26.769 1.797 0.756 0.877 1.000 0.706 CB 1.495 19 residues pruned to eliminate duplicates G: 15 29.660 1.947 0.804 0.903 1.000 0.857 CA 1.609 15 residues pruned to eliminate duplicates H: 17 32.527 1.940 0.990 0.911 0.938 0.875 CB 1.592 17 residues pruned to eliminate duplicates I: 19 24.666 1.818 0.685 0.864 0.944 0.722 CA 1.474 16 residues pruned to eliminate duplicates J: 15 17.282 1.826 0.583 0.849 0.857 0.714 N 1.382 14 residues pruned to eliminate duplicates K: 15 21.547 1.947 0.686 0.842 0.929 0.786 CB 1.408 15 residues pruned to eliminate duplicates L: 11 22.360 1.830 1.096 0.810 0.900 0.700 CB 1.564 10 residues pruned to eliminate duplicates M: 13 29.639 2.155 0.867 0.895 0.917 0.667 CB 1.662 13 residues pruned to eliminate duplicates N: 19 23.891 1.888 0.827 0.881 0.944 0.667 CB 1.252 19 residues pruned to eliminate duplicates O: 11 21.223 1.854 0.960 0.831 0.900 0.800 O 1.542 11 residues pruned to eliminate duplicates P: 12 11.380 1.784 0.553 0.543 1.000 0.818 CB 1.188 Q: 13 9.953 1.858 0.631 0.423 0.833 0.583 CB 1.233 R: 13 19.188 1.909 0.510 0.869 0.917 0.833 CB 1.531 13 residues pruned to eliminate duplicates S: 34 10.376 1.671 0.373 0.364 0.848 0.485 CB 1.074 T: 13 20.219 1.843 0.739 0.921 1.000 0.833 CB 1.282 13 residues pruned to eliminate duplicates U: 8 10.773 1.932 0.205 0.752 1.000 0.857 O 1.397 V: 12 25.693 1.936 0.972 0.908 1.000 0.818 CB 1.441 12 residues pruned to eliminate duplicates W: 14 8.069 1.736 0.363 0.425 1.000 0.538 CB 1.023 11 residues pruned to eliminate duplicates X: 17 13.518 1.888 0.513 0.776 0.750 0.562 CB 1.236 17 residues pruned to eliminate duplicates Y: 11 16.262 1.815 0.667 0.899 1.000 0.900 CB 1.214 11 residues pruned to eliminate duplicates Z: 17 37.432 1.950 1.108 0.922 1.000 0.875 CB 1.601 16 residues pruned to eliminate duplicates Z: 12 9.164 1.778 0.527 0.740 0.727 0.727 CB 1.129 12 residues pruned to eliminate duplicates Z: 7 7.729 1.722 0.566 0.550 0.833 0.500 CB 1.337 7 residues pruned to eliminate duplicates Z: 8 16.311 1.678 1.302 0.664 1.000 0.571 CB 1.371 8 residues pruned to eliminate duplicates Z: 15 8.491 1.771 0.666 0.425 0.786 0.429 CB 1.058 7 residues pruned to eliminate duplicates Z: 14 18.070 1.892 0.673 0.839 0.923 0.538 CB 1.282 14 residues pruned to eliminate duplicates Z: 12 20.975 1.911 0.851 0.862 1.000 0.545 CB 1.312 13 residues pruned to eliminate duplicates Z: 11 13.976 1.808 0.613 0.810 0.900 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 10 25.510 1.997 0.927 0.775 1.000 0.556 CA 1.733 10 residues pruned to eliminate duplicates Z: 31 12.225 1.784 0.542 0.338 0.867 0.567 CB 1.117 12 residues pruned to eliminate duplicates Z: 11 23.502 1.831 1.034 0.769 1.000 0.600 O 1.573 11 residues pruned to eliminate duplicates Z: 12 19.352 1.697 1.083 0.784 0.909 0.727 CB 1.414 Z: 28 25.044 1.990 0.574 0.647 0.889 0.741 CB 1.509 28 residues pruned to eliminate duplicates Z: 8 6.748 1.939 0.528 0.360 0.714 0.571 CB 1.401 Z: 9 5.975 1.616 0.269 0.519 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 11 9.844 1.688 0.438 0.493 0.900 0.600 N 1.435 11 residues pruned to eliminate duplicates Z: 8 6.560 1.476 0.620 0.691 0.857 0.571 CB 1.016 Z: 14 9.522 1.769 0.547 0.499 0.846 0.462 CB 1.142 15 residues pruned to eliminate duplicates Z: 9 8.662 1.768 0.597 0.452 0.750 0.750 N 1.518 Z: 41 21.613 1.834 0.606 0.520 0.875 0.625 CB 1.300 36 residues pruned to eliminate duplicates Z: 14 22.420 1.805 0.637 0.879 1.000 0.846 O 1.526 14 residues pruned to eliminate duplicates Z: 11 11.260 1.598 0.888 0.604 0.800 0.400 CB 1.336 8 residues pruned to eliminate duplicates Z: 14 15.731 1.621 0.467 0.869 1.000 0.538 CB 1.341 Z: 11 5.963 1.933 0.059 0.544 0.900 0.600 CB 0.980 11 residues pruned to eliminate duplicates Z: 11 20.683 1.917 0.594 0.914 1.000 1.000 CB 1.514 11 residues pruned to eliminate duplicates Z: 16 33.161 2.001 0.937 0.897 0.933 0.733 CB 1.694 16 residues pruned to eliminate duplicates Z: 11 15.383 1.759 0.873 0.737 0.900 0.400 CB 1.326 11 residues pruned to eliminate duplicates Z: 11 17.937 1.804 0.911 0.887 1.000 0.500 CB 1.186 11 residues pruned to eliminate duplicates Z: 15 19.158 1.722 0.572 0.910 1.000 0.857 CB 1.341 14 residues pruned to eliminate duplicates Z: 10 15.195 1.888 1.133 0.867 0.889 0.667 CB 1.036 10 residues pruned to eliminate duplicates Z: 13 16.510 1.952 0.612 0.531 0.917 0.583 CB 1.604 14 residues pruned to eliminate duplicates Z: 15 19.047 1.748 0.705 0.795 0.929 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 13 6.659 1.629 0.438 0.347 0.833 0.500 CB 1.163 Z: 11 12.244 1.803 0.785 0.753 0.900 0.700 CB 1.067 29 residues pruned to eliminate duplicates Z: 10 10.837 1.809 0.715 0.842 0.889 0.889 CB 0.976 10 residues pruned to eliminate duplicates Z: 15 7.354 1.682 0.635 0.529 0.786 0.643 CB 0.884 Z: 7 5.478 1.731 0.064 0.768 0.833 0.667 CB 1.150 Z: 6 8.126 1.781 0.723 0.620 1.000 0.600 CB 1.057 Z: 18 13.961 1.900 0.431 0.546 0.882 0.588 CB 1.349 18 residues pruned to eliminate duplicates Z: 19 15.699 1.845 0.804 0.768 0.833 0.556 CB 1.052 19 residues pruned to eliminate duplicates Z: 7 4.254 1.612 0.631 0.380 0.667 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 10 8.705 1.936 0.445 0.286 0.889 0.667 CB 1.484 Z: 14 13.765 1.753 0.580 0.889 1.000 0.692 CB 0.992 14 residues pruned to eliminate duplicates 6 1.475 1.321 0.339 0.271 0.600 0.200 CB 0.806 ? Z: 9 7.715 1.606 0.321 0.766 1.000 0.750 CB 1.015 9 residues pruned to eliminate duplicates Z: 10 2.911 1.817 0.243 0.196 0.667 0.222 CB 0.926 Z: 8 6.650 1.556 0.439 0.673 0.714 0.286 CB 1.339 8 residues pruned to eliminate duplicates Z: 11 12.377 1.682 0.615 0.914 1.000 1.000 CB 1.019 11 residues pruned to eliminate duplicates Z: 10 19.756 1.908 1.098 0.879 0.889 0.889 CB 1.343 10 residues pruned to eliminate duplicates Z: 7 11.185 1.896 0.598 0.721 1.000 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 12 22.188 1.955 0.586 0.924 1.000 1.000 CB 1.515 12 residues pruned to eliminate duplicates Z: 17 23.699 1.697 0.868 0.830 1.000 0.562 CB 1.405 17 residues pruned to eliminate duplicates Z: 9 9.708 1.647 0.694 0.888 0.875 0.625 CB 1.013 7 residues pruned to eliminate duplicates Z: 18 17.079 1.752 0.646 0.812 0.941 0.647 CB 1.163 18 residues pruned to eliminate duplicates Z: 15 24.121 1.844 0.773 0.879 1.000 0.857 CB 1.431 15 residues pruned to eliminate duplicates Z: 7 6.657 1.849 0.945 0.649 0.833 0.167 CB 0.790 Z: 8 3.355 1.775 0.218 0.447 0.571 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 15 15.120 1.711 0.413 0.903 0.929 0.786 O 1.283 15 residues pruned to eliminate duplicates Z: 13 19.594 1.926 0.744 0.852 0.833 0.667 CB 1.495 13 residues pruned to eliminate duplicates Z: 19 10.155 1.817 0.538 0.381 0.722 0.556 CB 1.347 19 residues pruned to eliminate duplicates Z: 14 13.616 1.917 0.806 0.511 0.846 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 9 2.693 1.649 0.369 0.259 0.500 0.375 CB 1.111 Z: 10 9.946 1.763 0.326 0.619 1.000 0.778 CB 1.268 11 residues pruned to eliminate duplicates Z: 29 13.432 1.772 0.550 0.415 0.857 0.571 CB 1.178 25 residues pruned to eliminate duplicates Z: 6 9.264 1.720 0.594 0.732 0.800 0.800 CB 1.534 Z: 26 29.703 2.020 0.893 0.668 0.920 0.640 CB 1.446 27 residues pruned to eliminate duplicates Z: 8 7.520 1.772 0.550 0.684 1.000 0.714 CB 0.874 Z: 10 8.281 1.742 0.571 0.759 0.778 0.444 CB 1.030 12 residues pruned to eliminate duplicates Z: 14 16.662 1.829 0.486 0.868 0.923 0.769 CB 1.346 14 residues pruned to eliminate duplicates Z: 14 15.155 1.828 0.735 0.843 0.846 0.615 CB 1.166 14 residues pruned to eliminate duplicates Z: 9 10.299 1.795 0.574 0.468 1.000 0.750 CB 1.331 Z: 15 10.309 1.715 0.310 0.807 0.929 0.643 CB 1.011 15 residues pruned to eliminate duplicates Z: 11 4.609 1.603 0.390 0.246 0.800 0.500 CB 1.095 11 residues pruned to eliminate duplicates Z: 20 18.441 1.782 0.664 0.759 0.842 0.579 CB 1.347 20 residues pruned to eliminate duplicates Z: 11 19.310 1.873 0.852 0.762 0.900 0.600 CB 1.550 11 residues pruned to eliminate duplicates Z: 8 7.130 1.597 0.619 0.577 0.857 0.429 CB 1.129 6 residues pruned to eliminate duplicates Z: 10 9.714 1.771 0.640 0.629 0.889 0.444 CB 1.112 10 residues pruned to eliminate duplicates Z: 16 15.115 1.958 0.679 0.562 0.800 0.400 CB 1.398 17 residues pruned to eliminate duplicates Z: 9 5.308 1.733 0.140 0.559 0.875 0.500 CB 1.024 Z: 23 11.830 1.724 0.895 0.310 0.818 0.364 CB 1.165 23 residues pruned to eliminate duplicates Z: 15 16.500 1.722 0.457 0.890 0.929 0.714 CB 1.361 15 residues pruned to eliminate duplicates Z: 13 11.716 1.820 0.950 0.405 0.750 0.417 CB 1.404 13 residues pruned to eliminate duplicates Z: 11 12.101 1.624 0.559 0.875 1.000 0.800 CB 1.100 10 residues pruned to eliminate duplicates Z: 13 21.584 1.744 0.746 0.876 1.000 0.833 CB 1.488 13 residues pruned to eliminate duplicates Z: 15 17.106 1.695 0.550 0.907 1.000 0.857 CB 1.237 15 residues pruned to eliminate duplicates Z: 17 14.462 1.928 0.788 0.576 0.688 0.500 CB 1.417 17 residues pruned to eliminate duplicates Z: 11 7.811 1.544 0.866 0.367 0.700 0.500 O 1.413 11 residues pruned to eliminate duplicates Z: 9 9.575 1.619 0.937 0.641 0.875 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 22 16.987 1.898 0.886 0.357 0.905 0.476 CB 1.335 22 residues pruned to eliminate duplicates Z: 30 23.905 1.907 0.789 0.579 0.897 0.586 CB 1.344 30 residues pruned to eliminate duplicates Z: 7 5.583 1.673 0.297 0.560 0.833 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 8 4.413 1.801 0.319 0.444 0.857 0.857 CB 0.868 Z: 10 4.602 1.534 0.693 0.439 0.556 0.222 CB 1.133 Z: 7 11.413 1.833 0.929 0.642 0.833 0.667 CB 1.384 7 residues pruned to eliminate duplicates Z: 14 20.592 1.721 0.783 0.868 1.000 0.846 O 1.360 14 residues pruned to eliminate duplicates Z: 12 10.852 1.515 0.710 0.855 1.000 0.818 CB 0.932 12 residues pruned to eliminate duplicates Z: 11 22.240 1.870 0.999 0.807 0.900 0.700 CB 1.600 11 residues pruned to eliminate duplicates Z: 15 31.746 1.928 1.037 0.871 1.000 0.786 CA 1.575 15 residues pruned to eliminate duplicates Z: 6 8.256 1.389 0.743 0.816 1.000 1.000 CA 1.159 6 residues pruned to eliminate duplicates Z: 9 5.014 1.662 0.332 0.364 0.750 0.625 CB 1.236 Z: 6 4.067 1.406 0.480 0.462 0.800 0.200 CA 1.136 Z: 7 2.640 1.494 0.083 0.354 0.667 0.500 C 1.169 Z: 9 9.070 1.939 0.660 0.328 1.000 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 9 7.544 1.490 0.468 0.740 0.875 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 11 20.225 1.871 1.144 0.815 0.900 0.800 CB 1.347 21 residues pruned to eliminate duplicates Z: 16 10.774 1.607 0.616 0.535 0.800 0.467 CB 1.293 16 residues pruned to eliminate duplicates Z: 7 4.966 1.642 0.559 0.314 0.667 0.500 CB 1.458 Z: 9 6.107 1.238 0.444 0.795 1.000 0.625 CB 0.933 Z: 13 6.887 1.841 0.354 0.283 0.833 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 7 3.791 1.670 0.673 0.472 0.667 0.500 CB 0.855 Z: 12 8.063 1.684 0.341 0.553 0.818 0.182 CB 1.250 12 residues pruned to eliminate duplicates Z: 8 6.115 1.913 0.193 0.427 0.714 0.571 CB 1.530 7 residues pruned to eliminate duplicates Z: 12 13.769 1.613 0.750 0.903 1.000 0.818 CB 1.048 12 residues pruned to eliminate duplicates Z: 10 2.706 1.340 0.338 0.207 0.778 0.444 CB 0.915 Z: 13 10.180 1.741 0.880 0.418 0.667 0.500 CB 1.468 13 residues pruned to eliminate duplicates Z: 12 8.641 1.640 0.611 0.856 1.000 0.727 CB 0.728 9 residues pruned to eliminate duplicates Z: 54 26.998 1.913 0.671 0.538 0.811 0.528 CB 1.378 54 residues pruned to eliminate duplicates Z: 8 3.251 1.499 0.648 0.401 0.571 0.429 CB 0.966 Z: 19 33.231 1.850 1.152 0.902 0.944 0.889 N 1.486 19 residues pruned to eliminate duplicates Z: 28 14.838 1.771 0.819 0.404 0.741 0.519 CB 1.324 28 residues pruned to eliminate duplicates Z: 19 12.518 1.677 0.973 0.506 0.722 0.444 N 1.227 19 residues pruned to eliminate duplicates Z: 7 6.833 1.704 0.211 0.480 1.000 0.500 CB 1.380 7 residues pruned to eliminate duplicates Z: 37 23.439 1.894 0.763 0.519 0.889 0.639 CB 1.291 26 residues pruned to eliminate duplicates Z: 9 9.014 1.604 0.736 0.566 0.875 0.375 CA 1.226 Z: 8 3.707 1.609 1.109 0.257 0.429 0.429 CB 1.273 Z: 7 3.005 1.791 0.302 0.895 1.000 0.833 CB 0.377 Z: 6 2.887 1.439 0.387 0.821 1.000 1.000 CB 0.490 Z: 11 17.831 1.799 0.871 0.762 1.000 0.700 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 18.967 1.900 0.851 0.736 0.889 0.556 CB 1.636 10 residues pruned to eliminate duplicates Z: 11 10.206 1.633 0.907 0.902 1.000 0.700 CB 0.739 11 residues pruned to eliminate duplicates Z: 7 8.923 1.789 0.804 0.562 1.000 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 9 6.447 1.496 0.984 0.644 0.875 0.500 CB 0.767 Z: 11 14.740 1.861 0.768 0.826 0.900 0.600 CB 1.188 6 residues pruned to eliminate duplicates Z: 18 15.676 1.829 0.989 0.491 0.824 0.471 CB 1.280 18 residues pruned to eliminate duplicates Z: 6 4.386 1.568 0.498 0.470 1.000 0.400 CB 0.861 Z: 12 21.238 1.724 1.012 0.824 1.000 0.727 N 1.394 12 residues pruned to eliminate duplicates Z: 8 3.356 1.751 0.128 0.356 0.714 0.571 CB 1.050 Z: 12 15.419 1.695 0.769 0.748 0.909 0.545 CB 1.367 12 residues pruned to eliminate duplicates Z: 15 8.535 1.477 0.452 0.859 1.000 0.714 CB 0.783 12 residues pruned to eliminate duplicates Z: 33 26.191 2.046 0.727 0.591 0.906 0.750 CB 1.325 43 residues pruned to eliminate duplicates Z: 6 2.853 1.606 0.387 0.857 1.000 0.600 CB 0.422 Z: 7 3.691 1.563 0.927 0.667 0.833 0.667 CB 0.514 Z: 8 3.943 1.583 0.122 0.693 0.714 0.429 CB 0.985 8 residues pruned to eliminate duplicates Z: 17 12.460 1.594 0.826 0.768 0.812 0.688 CB 1.038 19 residues pruned to eliminate duplicates Z: 6 6.795 1.415 0.307 0.860 1.000 0.800 O 1.208 Z: 6 2.810 1.459 0.097 0.293 1.000 0.200 CB 0.991 Z: 6 5.233 1.862 0.198 0.864 1.000 1.000 CB 0.769 6 residues pruned to eliminate duplicates Z: 12 5.012 1.604 0.178 0.360 0.818 0.364 CB 1.137 7 residues pruned to eliminate duplicates Z: 13 6.210 1.482 0.663 0.341 0.750 0.417 O 1.153 8 1.564 1.551 0.844 0.720 1.000 0.714 CB 0.170 ? Z: 7 2.599 1.372 0.431 0.250 0.667 0.333 O 1.081 6 1.153 1.787 0.072 0.501 0.800 0.600 CB 0.336 ? Z: 6 4.605 1.291 0.800 0.614 1.000 0.400 CB 0.796 Z: 9 7.658 1.646 0.978 0.297 0.750 0.250 O 1.391 8 residues pruned to eliminate duplicates Z: 6 4.653 1.417 0.265 0.490 1.000 0.600 O 1.173 Z: 8 2.548 1.520 0.632 0.272 0.571 0.286 N 0.880 Z: 14 3.957 1.602 0.138 0.478 0.615 0.462 CB 1.001 16 residues pruned to eliminate duplicates Z: 12 5.868 1.554 0.468 0.634 0.818 0.545 CB 0.836 12 residues pruned to eliminate duplicates Z: 7 3.836 1.240 0.766 0.383 0.833 0.333 N 0.972 7 residues pruned to eliminate duplicates Z: 10 5.193 1.572 0.633 0.232 0.778 0.333 CB 1.184 Z: 6 3.097 1.092 0.495 0.620 0.800 0.400 CA 0.947 Z: 6 8.261 1.540 0.650 0.634 1.000 0.400 CA 1.282 4 residues pruned to eliminate duplicates Z: 13 12.929 1.717 0.861 0.678 0.917 0.667 CB 1.082 14 residues pruned to eliminate duplicates Z: 6 4.395 1.421 0.141 0.823 1.000 0.800 CB 0.916 5 residues pruned to eliminate duplicates Z: 13 4.157 1.587 0.505 0.288 0.750 0.500 CB 0.851 Z: 14 4.765 1.543 0.520 0.118 0.692 0.231 N 1.317 17 residues pruned to eliminate duplicates Z: 7 6.220 1.465 0.901 0.500 0.833 0.333 O 1.094 290 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 45 D: 23 E: 77 F: 29 G: 24 H: 8 I: 8 J: 19 K: 22 L: 7 M: 6 CC for partial structure against native data = 34.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.768, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.906, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.924, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.937, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.939, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.942, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.942, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.941, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.940, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1439 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 340 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 36.146 2.050 0.730 0.861 1.000 0.833 CA 1.766 B: 18 41.284 2.157 0.861 0.927 1.000 1.000 CA 1.748 19 residues pruned to eliminate duplicates C: 18 44.024 2.153 1.032 0.843 1.000 0.647 CA 1.818 18 residues pruned to eliminate duplicates D: 8 6.070 1.925 0.717 0.538 0.714 0.571 CB 0.936 E: 11 16.086 2.056 0.351 0.799 0.900 0.500 CB 1.567 F: 19 37.961 2.078 1.072 0.872 0.944 0.722 CB 1.604 19 residues pruned to eliminate duplicates G: 8 4.184 1.760 0.121 0.330 0.714 0.429 CB 1.352 H: 19 36.173 2.096 0.799 0.865 1.000 0.722 CA 1.657 19 residues pruned to eliminate duplicates I: 11 21.726 2.097 0.860 0.753 0.800 0.600 CB 1.758 10 residues pruned to eliminate duplicates J: 19 38.933 2.070 0.997 0.893 0.944 0.778 CA 1.688 19 residues pruned to eliminate duplicates K: 15 18.396 1.972 0.519 0.743 0.929 0.714 CB 1.422 L: 11 7.561 1.696 0.239 0.459 0.900 0.500 CB 1.319 8 residues pruned to eliminate duplicates M: 19 40.827 2.090 0.946 0.878 1.000 0.833 CA 1.717 19 residues pruned to eliminate duplicates N: 19 43.219 2.124 0.960 0.898 1.000 0.722 CA 1.750 18 residues pruned to eliminate duplicates O: 17 17.240 2.019 0.402 0.801 0.812 0.625 CB 1.440 P: 17 41.630 2.208 0.792 0.919 1.000 0.875 N 1.854 17 residues pruned to eliminate duplicates Q: 18 16.051 1.964 0.605 0.705 0.824 0.706 CB 1.244 15 residues pruned to eliminate duplicates R: 12 13.653 1.808 0.664 0.798 0.818 0.727 CB 1.289 S: 12 24.219 2.107 0.632 0.903 1.000 0.818 CB 1.514 18 residues pruned to eliminate duplicates T: 20 35.386 2.021 0.846 0.872 1.000 0.895 CA 1.586 20 residues pruned to eliminate duplicates U: 36 19.109 1.978 0.685 0.379 0.857 0.457 CB 1.287 V: 13 26.544 2.176 0.773 0.890 1.000 0.833 CB 1.428 17 residues pruned to eliminate duplicates W: 12 14.096 2.120 0.251 0.798 0.818 0.727 CB 1.509 12 residues pruned to eliminate duplicates X: 14 18.522 2.036 0.641 0.816 0.923 0.692 CB 1.266 14 residues pruned to eliminate duplicates Y: 53 40.484 2.100 0.774 0.592 0.923 0.615 CB 1.495 12 residues pruned to eliminate duplicates Z: 23 11.901 2.001 0.447 0.385 0.727 0.273 CB 1.361 23 residues pruned to eliminate duplicates Z: 14 14.314 2.050 0.340 0.729 0.769 0.615 CB 1.528 14 residues pruned to eliminate duplicates Z: 9 11.957 1.965 0.694 0.793 0.750 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 14 19.955 1.866 0.422 0.823 1.000 0.846 CB 1.576 14 residues pruned to eliminate duplicates Z: 9 5.727 1.822 0.336 0.293 0.750 0.375 CB 1.399 9 residues pruned to eliminate duplicates Z: 18 21.987 1.977 0.704 0.837 0.882 0.529 CB 1.342 13 residues pruned to eliminate duplicates Z: 19 41.128 2.114 0.959 0.859 1.000 0.667 CA 1.722 19 residues pruned to eliminate duplicates Z: 12 14.838 1.652 0.789 0.814 0.818 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 11 7.971 1.803 0.507 0.505 0.800 0.200 CB 1.154 11 residues pruned to eliminate duplicates Z: 82 43.253 2.093 0.688 0.558 0.914 0.605 CB 1.408 84 residues pruned to eliminate duplicates Z: 18 44.165 2.147 1.103 0.889 1.000 0.765 N 1.708 18 residues pruned to eliminate duplicates Z: 13 20.140 1.958 0.702 0.850 1.000 0.750 CB 1.292 13 residues pruned to eliminate duplicates Z: 13 24.294 2.178 0.706 0.879 0.917 0.667 CB 1.493 13 residues pruned to eliminate duplicates Z: 7 13.400 2.191 0.572 0.598 0.833 0.667 CB 1.737 7 residues pruned to eliminate duplicates Z: 9 6.210 1.708 0.379 0.379 0.875 0.375 CB 1.212 Z: 13 20.491 2.173 0.480 0.841 0.833 0.583 CB 1.646 13 residues pruned to eliminate duplicates Z: 20 10.759 1.790 0.458 0.365 0.842 0.526 CB 1.299 Z: 13 24.934 1.926 0.926 0.800 1.000 0.583 CB 1.492 12 residues pruned to eliminate duplicates Z: 9 9.390 2.005 0.559 0.795 0.500 0.375 CB 1.641 10 residues pruned to eliminate duplicates Z: 9 15.625 1.701 0.867 0.806 1.000 0.750 CB 1.331 Z: 33 19.303 2.000 0.727 0.367 0.875 0.438 CB 1.303 33 residues pruned to eliminate duplicates Z: 31 31.410 2.161 0.635 0.643 0.900 0.700 CB 1.578 31 residues pruned to eliminate duplicates Z: 19 30.882 2.069 0.655 0.881 1.000 0.722 CA 1.539 19 residues pruned to eliminate duplicates Z: 12 16.711 1.820 0.991 0.712 0.909 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 9 6.457 2.034 0.332 0.742 0.500 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 14 18.318 2.006 0.480 0.804 0.769 0.692 CB 1.705 Z: 8 5.847 1.722 0.458 0.504 0.714 0.571 N 1.226 8 residues pruned to eliminate duplicates Z: 12 20.870 2.088 0.767 0.889 0.909 0.818 CB 1.351 12 residues pruned to eliminate duplicates Z: 6 11.059 1.845 0.754 0.784 1.000 0.400 CA 1.190 6 residues pruned to eliminate duplicates Z: 7 8.862 2.014 0.142 0.620 1.000 0.667 CB 1.404 Z: 8 6.678 1.578 1.068 0.666 0.571 0.571 CB 1.161 Z: 16 15.893 2.014 0.592 0.543 1.000 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 14 16.569 1.878 0.469 0.891 0.846 0.846 CB 1.415 8 residues pruned to eliminate duplicates Z: 9 8.371 1.474 0.543 0.832 0.875 0.625 CB 1.116 Z: 12 10.961 1.498 0.785 0.819 0.818 0.727 CB 1.145 9 residues pruned to eliminate duplicates Z: 12 8.066 1.801 0.556 0.387 0.727 0.455 CB 1.346 Z: 19 21.582 1.994 0.622 0.738 0.889 0.778 CB 1.429 19 residues pruned to eliminate duplicates Z: 14 7.199 1.693 0.376 0.335 0.692 0.385 CB 1.484 Z: 12 22.188 2.234 0.518 0.866 0.909 0.545 N 1.588 12 residues pruned to eliminate duplicates Z: 16 12.945 1.887 0.521 0.498 0.933 0.667 CB 1.250 12 residues pruned to eliminate duplicates Z: 10 10.364 1.578 0.507 0.856 1.000 0.444 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 4.759 1.529 0.668 0.423 0.833 0.333 N 0.990 Z: 8 4.052 1.480 0.544 0.659 1.000 0.857 CB 0.578 Z: 26 14.389 1.921 0.620 0.381 0.880 0.400 CB 1.192 26 residues pruned to eliminate duplicates Z: 15 25.963 1.936 0.623 0.873 1.000 0.786 O 1.608 14 residues pruned to eliminate duplicates Z: 12 24.363 2.063 0.947 0.741 1.000 0.727 CB 1.475 11 residues pruned to eliminate duplicates Z: 10 13.359 1.816 0.366 0.879 1.000 0.778 CB 1.301 Z: 14 10.960 1.700 0.815 0.803 0.692 0.385 CB 1.092 Z: 13 19.908 1.989 0.619 0.852 0.833 0.750 CB 1.585 13 residues pruned to eliminate duplicates Z: 9 8.581 1.699 0.727 0.572 0.875 0.500 CB 1.102 Z: 12 11.397 1.811 0.497 0.396 0.909 0.364 CB 1.556 12 residues pruned to eliminate duplicates Z: 15 7.998 1.838 0.292 0.310 0.786 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 9 13.574 2.088 0.423 0.595 1.000 0.750 CA 1.475 9 residues pruned to eliminate duplicates Z: 17 21.469 1.792 0.641 0.837 0.938 0.562 CB 1.457 17 residues pruned to eliminate duplicates Z: 15 13.011 1.955 0.628 0.475 0.786 0.571 CB 1.427 15 residues pruned to eliminate duplicates Z: 16 17.069 1.803 0.424 0.834 0.933 0.733 CB 1.379 16 residues pruned to eliminate duplicates Z: 28 14.880 1.535 0.653 0.820 0.815 0.444 CB 1.050 14 residues pruned to eliminate duplicates Z: 12 13.714 1.825 0.552 0.620 1.000 0.727 CB 1.303 Z: 10 19.670 2.045 0.910 0.736 0.889 0.222 CB 1.528 10 residues pruned to eliminate duplicates Z: 6 5.523 1.459 1.088 0.779 0.600 0.400 O 1.057 5 residues pruned to eliminate duplicates Z: 6 4.939 1.549 0.803 0.379 0.800 0.400 N 1.124 Z: 8 17.077 1.869 0.829 0.869 1.000 0.857 CB 1.379 8 residues pruned to eliminate duplicates Z: 7 7.595 1.624 0.226 0.791 1.000 0.667 N 1.206 7 residues pruned to eliminate duplicates Z: 16 15.733 1.808 0.124 0.863 1.000 0.933 CB 1.466 16 residues pruned to eliminate duplicates Z: 10 7.481 1.888 0.345 0.341 0.778 0.444 CB 1.501 10 residues pruned to eliminate duplicates Z: 7 10.149 1.908 0.392 0.684 0.833 0.500 N 1.582 7 residues pruned to eliminate duplicates Z: 77 36.295 2.039 0.523 0.573 0.855 0.566 CB 1.462 83 residues pruned to eliminate duplicates Z: 17 37.031 2.186 0.858 0.908 0.938 0.750 CA 1.726 17 residues pruned to eliminate duplicates Z: 15 9.933 1.806 0.589 0.231 1.000 0.429 CB 1.266 Z: 26 10.874 1.649 0.716 0.308 0.760 0.400 CB 1.252 11 residues pruned to eliminate duplicates Z: 12 22.704 2.139 0.681 0.893 0.909 0.818 CB 1.504 12 residues pruned to eliminate duplicates Z: 10 19.744 1.947 0.869 0.921 1.000 1.000 CB 1.273 10 residues pruned to eliminate duplicates Z: 11 11.729 1.827 0.667 0.483 1.000 0.600 N 1.239 Z: 14 23.562 1.960 0.578 0.900 1.000 0.846 N 1.509 14 residues pruned to eliminate duplicates Z: 7 2.603 1.760 0.339 0.358 0.833 0.500 CB 0.631 7 residues pruned to eliminate duplicates Z: 12 18.616 1.944 0.602 0.804 0.818 0.818 CB 1.690 12 residues pruned to eliminate duplicates Z: 65 33.593 2.075 0.605 0.583 0.812 0.594 CB 1.433 74 residues pruned to eliminate duplicates Z: 33 20.292 1.940 0.790 0.382 0.844 0.469 CB 1.388 33 residues pruned to eliminate duplicates Z: 22 17.764 2.013 0.783 0.556 0.810 0.429 CB 1.263 22 residues pruned to eliminate duplicates Z: 13 18.582 1.991 0.580 0.883 0.917 0.750 CB 1.345 13 residues pruned to eliminate duplicates Z: 12 13.971 2.045 0.412 0.743 0.909 0.545 CB 1.291 11 residues pruned to eliminate duplicates Z: 14 25.187 2.006 0.590 0.878 0.923 0.692 CB 1.723 14 residues pruned to eliminate duplicates Z: 15 11.944 1.792 0.516 0.575 0.929 0.714 CB 1.177 27 residues pruned to eliminate duplicates Z: 12 18.021 1.881 0.627 0.853 0.909 0.636 CB 1.444 12 residues pruned to eliminate duplicates Z: 10 7.030 1.865 0.379 0.730 0.556 0.556 CB 1.334 Z: 57 27.097 1.992 0.609 0.518 0.839 0.518 CB 1.323 57 residues pruned to eliminate duplicates Z: 17 14.693 2.021 0.528 0.454 0.938 0.625 CB 1.330 16 residues pruned to eliminate duplicates Z: 11 13.493 1.689 0.781 0.706 0.800 0.600 CB 1.471 11 residues pruned to eliminate duplicates Z: 8 11.733 1.960 0.471 0.842 0.857 0.714 CB 1.337 8 residues pruned to eliminate duplicates Z: 12 17.167 2.065 0.530 0.717 0.909 0.545 CB 1.482 11 residues pruned to eliminate duplicates Z: 11 21.127 2.240 0.364 0.882 1.000 0.800 CB 1.582 11 residues pruned to eliminate duplicates Z: 12 16.296 1.796 0.664 0.762 1.000 0.636 CB 1.303 12 residues pruned to eliminate duplicates Z: 10 4.739 1.644 0.291 0.298 0.778 0.556 O 1.198 Z: 7 4.262 1.746 0.274 0.481 0.833 0.500 CB 0.957 Z: 6 4.643 2.131 0.059 0.483 0.600 0.600 CB 1.561 5 residues pruned to eliminate duplicates Z: 32 29.819 2.102 0.631 0.570 0.871 0.613 CB 1.675 32 residues pruned to eliminate duplicates Z: 6 7.246 1.699 0.982 0.504 1.000 0.400 CB 0.959 Z: 12 18.818 1.882 1.037 0.885 0.909 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 38 24.059 2.018 0.627 0.515 0.919 0.486 CB 1.292 40 residues pruned to eliminate duplicates Z: 8 17.244 1.971 0.380 0.853 1.000 0.857 N 1.771 8 residues pruned to eliminate duplicates Z: 6 6.206 1.724 0.425 0.360 1.000 0.800 O 1.313 Z: 12 4.512 1.738 0.014 0.348 0.636 0.455 CB 1.429 Z: 13 4.547 1.805 0.640 0.228 0.750 0.417 CB 0.812 Z: 9 5.014 1.794 0.613 0.267 0.625 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 11 11.244 1.900 0.274 0.794 1.000 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 9 17.534 1.929 0.384 0.907 1.000 1.000 CB 1.650 9 residues pruned to eliminate duplicates Z: 17 44.863 2.202 1.176 0.905 0.938 0.750 CB 1.776 17 residues pruned to eliminate duplicates Z: 7 7.619 2.071 0.622 0.469 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 6.526 1.823 0.179 0.490 0.833 0.667 CB 1.503 Z: 12 14.694 2.010 0.311 0.772 1.000 0.727 CB 1.322 12 residues pruned to eliminate duplicates Z: 10 18.867 1.932 1.012 0.882 1.000 0.889 CB 1.171 10 residues pruned to eliminate duplicates Z: 26 14.066 1.858 0.807 0.411 0.880 0.480 CB 1.045 21 residues pruned to eliminate duplicates Z: 7 7.528 1.710 0.495 0.358 1.000 0.500 CB 1.400 Z: 8 5.764 1.377 1.008 0.375 0.857 0.429 CB 1.050 Z: 6 8.299 1.570 0.451 0.757 1.000 0.400 CA 1.297 5 residues pruned to eliminate duplicates Z: 17 10.765 1.862 0.343 0.544 0.938 0.750 CB 1.100 10 residues pruned to eliminate duplicates Z: 19 16.033 1.970 1.113 0.403 0.722 0.444 CB 1.392 19 residues pruned to eliminate duplicates Z: 21 14.721 1.610 0.526 0.919 1.000 0.950 CB 0.944 34 residues pruned to eliminate duplicates Z: 6 4.937 1.681 0.356 0.359 1.000 1.000 CB 1.128 Z: 11 13.875 1.768 0.519 0.869 1.000 0.800 CB 1.194 16 residues pruned to eliminate duplicates Z: 42 30.277 2.010 0.672 0.604 0.927 0.659 CB 1.375 40 residues pruned to eliminate duplicates Z: 10 10.766 1.890 0.171 0.869 0.889 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 15 21.986 1.893 0.623 0.864 0.929 0.714 CB 1.510 15 residues pruned to eliminate duplicates Z: 8 6.042 1.660 0.170 0.394 0.857 0.857 CB 1.534 Z: 19 38.842 2.081 0.924 0.871 1.000 0.611 CA 1.668 19 residues pruned to eliminate duplicates Z: 11 9.591 1.799 0.651 0.415 0.900 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 11 8.356 1.460 0.909 0.515 0.800 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 7 5.070 1.834 0.327 0.248 0.833 0.500 CB 1.364 Z: 6 7.145 1.565 0.238 0.748 1.000 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 8 9.816 1.934 0.752 0.572 0.857 0.714 O 1.191 8 residues pruned to eliminate duplicates Z: 6 3.975 1.595 0.575 0.437 0.800 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 6 3.569 1.584 0.455 0.304 0.800 0.600 N 1.078 6 residues pruned to eliminate duplicates Z: 12 10.067 1.839 0.456 0.538 0.909 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 14 10.702 1.658 0.739 0.833 0.846 0.846 CB 0.912 14 residues pruned to eliminate duplicates Z: 7 9.359 1.627 0.613 0.735 1.000 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 6 3.465 1.919 -0.328 0.539 1.000 0.400 O 1.156 5 residues pruned to eliminate duplicates Z: 8 2.903 1.847 0.239 0.348 0.714 0.286 CB 0.792 Z: 8 4.673 1.692 0.244 0.475 0.714 0.571 CB 1.204 Z: 8 11.439 1.867 0.309 0.715 1.000 0.714 N 1.456 8 residues pruned to eliminate duplicates Z: 19 13.195 1.747 0.457 0.696 0.833 0.556 CB 1.226 19 residues pruned to eliminate duplicates Z: 14 14.577 1.640 0.818 0.830 0.923 0.846 CB 1.105 14 residues pruned to eliminate duplicates Z: 12 12.960 1.776 0.805 0.762 0.727 0.364 CB 1.329 12 residues pruned to eliminate duplicates Z: 20 8.147 1.630 0.516 0.476 0.789 0.421 CB 0.982 28 residues pruned to eliminate duplicates Z: 16 14.801 1.487 0.740 0.784 1.000 0.800 CB 1.150 16 residues pruned to eliminate duplicates Z: 13 13.093 1.835 0.695 0.695 0.750 0.667 CB 1.357 13 residues pruned to eliminate duplicates Z: 16 30.572 2.022 0.958 0.778 0.933 0.667 CB 1.671 16 residues pruned to eliminate duplicates Z: 6 5.232 1.961 0.540 0.473 0.800 0.600 CB 0.995 Z: 6 4.302 1.697 0.277 0.444 0.800 0.400 N 1.176 Z: 15 19.744 1.934 0.321 0.925 1.000 0.714 CB 1.449 15 residues pruned to eliminate duplicates Z: 8 6.507 1.823 0.103 0.829 1.000 0.714 CB 0.920 8 residues pruned to eliminate duplicates Z: 12 16.460 1.783 0.751 0.796 0.909 0.636 CB 1.349 12 residues pruned to eliminate duplicates Z: 19 13.571 1.866 1.000 0.462 0.833 0.444 CB 1.069 19 residues pruned to eliminate duplicates Z: 12 20.526 1.783 0.829 0.870 1.000 0.818 CB 1.386 12 residues pruned to eliminate duplicates Z: 15 25.073 1.934 0.839 0.878 0.929 0.857 CB 1.473 15 residues pruned to eliminate duplicates Z: 8 2.486 1.402 0.816 0.280 0.571 0.429 CB 0.828 Z: 51 24.099 1.935 0.720 0.424 0.860 0.460 CB 1.288 62 residues pruned to eliminate duplicates 7 1.576 1.384 0.163 0.309 0.500 0.167 N 0.989 ? Z: 18 9.365 1.897 0.234 0.332 0.824 0.412 CB 1.417 15 residues pruned to eliminate duplicates Z: 15 15.779 1.823 0.943 0.535 1.000 0.643 CB 1.150 15 residues pruned to eliminate duplicates Z: 13 7.718 1.664 0.635 0.457 0.750 0.667 CB 1.142 13 residues pruned to eliminate duplicates Z: 7 6.562 1.803 0.428 0.362 0.833 0.667 CB 1.449 7 residues pruned to eliminate duplicates Z: 11 24.992 2.116 1.032 0.764 0.900 0.900 CB 1.616 11 residues pruned to eliminate duplicates Z: 10 11.263 1.971 0.763 0.473 0.778 0.333 CB 1.427 10 residues pruned to eliminate duplicates Z: 16 6.955 1.561 0.334 0.383 0.800 0.533 N 1.220 10 residues pruned to eliminate duplicates Z: 55 23.415 1.896 0.570 0.494 0.833 0.519 CB 1.292 55 residues pruned to eliminate duplicates Z: 7 3.406 1.560 0.396 0.382 0.667 0.500 CB 1.085 Z: 9 5.934 1.608 0.818 0.727 0.750 0.625 CB 0.780 9 residues pruned to eliminate duplicates Z: 8 6.799 1.749 0.469 0.388 0.857 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 6 5.160 1.363 0.373 0.774 0.800 0.600 CA 1.210 Z: 11 2.913 1.557 0.491 0.200 0.600 0.300 N 0.944 Z: 8 6.614 1.677 0.456 0.622 1.000 0.571 CB 0.912 8 residues pruned to eliminate duplicates Z: 6 3.438 1.702 0.499 0.484 0.600 0.400 CB 1.021 Z: 18 5.153 1.672 0.143 0.407 0.824 0.529 CB 0.876 20 residues pruned to eliminate duplicates Z: 9 7.848 1.894 1.207 0.849 0.875 0.625 CB 0.562 9 residues pruned to eliminate duplicates Z: 18 34.255 2.089 0.949 0.908 0.882 0.706 CA 1.642 18 residues pruned to eliminate duplicates Z: 20 7.565 1.642 0.315 0.487 0.789 0.526 CB 1.031 15 residues pruned to eliminate duplicates 6 1.432 1.267 0.943 0.479 0.800 0.600 CB 0.332 ? Z: 8 8.864 1.940 0.266 0.902 1.000 0.857 CB 0.973 8 residues pruned to eliminate duplicates Z: 15 20.355 2.044 1.021 0.483 1.000 0.643 CB 1.340 15 residues pruned to eliminate duplicates Z: 16 20.454 1.758 0.508 0.921 1.000 0.600 CB 1.402 21 residues pruned to eliminate duplicates 6 1.407 1.054 0.717 0.334 0.600 0.400 O 0.695 ? Z: 9 9.129 2.050 0.190 0.364 1.000 0.750 CB 1.532 9 residues pruned to eliminate duplicates Z: 30 21.873 2.059 0.884 0.432 0.793 0.414 CB 1.416 30 residues pruned to eliminate duplicates Z: 11 18.708 1.880 0.648 0.906 1.000 0.800 CB 1.358 11 residues pruned to eliminate duplicates Z: 7 8.042 1.807 0.318 0.514 1.000 0.667 CB 1.360 7 residues pruned to eliminate duplicates Z: 6 2.504 1.197 0.325 0.453 0.800 0.200 CB 0.926 Z: 21 16.702 1.953 0.541 0.566 0.800 0.600 CB 1.455 39 residues pruned to eliminate duplicates Z: 6 8.138 1.889 0.862 0.508 0.800 0.600 CB 1.283 6 residues pruned to eliminate duplicates Z: 11 3.948 1.532 0.418 0.318 0.600 0.400 N 1.171 Z: 17 14.138 1.913 0.427 0.493 1.000 0.750 CB 1.304 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 19.253 1.870 0.417 0.928 1.000 1.000 CB 1.469 13 residues pruned to eliminate duplicates Z: 10 9.181 1.888 0.104 0.593 0.889 0.778 CB 1.512 10 residues pruned to eliminate duplicates Z: 27 21.487 1.930 0.429 0.638 0.923 0.654 CB 1.455 33 residues pruned to eliminate duplicates Z: 13 14.137 1.770 0.391 0.814 0.917 0.750 N 1.377 13 residues pruned to eliminate duplicates Z: 16 18.205 1.895 0.274 0.822 1.000 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 17 14.291 1.800 0.384 0.717 1.000 0.750 CB 1.178 17 residues pruned to eliminate duplicates Z: 17 18.108 1.835 0.487 0.722 1.000 0.750 CB 1.357 17 residues pruned to eliminate duplicates Z: 16 17.898 1.880 0.584 0.857 0.867 0.667 CB 1.320 16 residues pruned to eliminate duplicates Z: 14 15.985 1.912 0.477 0.898 0.923 0.615 CB 1.217 14 residues pruned to eliminate duplicates Z: 29 19.560 1.872 0.440 0.598 0.893 0.679 CB 1.399 27 residues pruned to eliminate duplicates Z: 15 19.625 1.904 0.539 0.899 1.000 0.500 CB 1.279 15 residues pruned to eliminate duplicates Z: 18 18.227 1.819 0.684 0.765 0.882 0.706 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 20.587 1.825 0.683 0.878 1.000 0.533 CB 1.255 16 residues pruned to eliminate duplicates Z: 45 23.800 1.985 0.754 0.413 0.841 0.455 CB 1.342 45 residues pruned to eliminate duplicates Z: 51 22.208 1.933 0.682 0.399 0.860 0.440 CB 1.249 60 residues pruned to eliminate duplicates Z: 7 2.736 1.430 0.216 0.425 0.667 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 32 15.761 1.928 0.591 0.366 0.871 0.323 CB 1.224 32 residues pruned to eliminate duplicates Z: 8 5.406 1.571 0.689 0.479 0.857 0.571 N 0.917 8 residues pruned to eliminate duplicates Z: 39 16.537 1.980 0.689 0.334 0.842 0.500 CB 1.142 39 residues pruned to eliminate duplicates Z: 37 16.467 1.888 0.595 0.409 0.861 0.417 CB 1.164 37 residues pruned to eliminate duplicates Z: 47 21.511 2.007 0.689 0.410 0.826 0.543 CB 1.244 47 residues pruned to eliminate duplicates Z: 50 20.215 1.950 0.616 0.398 0.837 0.449 CB 1.220 50 residues pruned to eliminate duplicates Z: 29 19.816 2.042 0.706 0.388 0.929 0.536 CB 1.304 29 residues pruned to eliminate duplicates Z: 34 15.636 1.976 0.705 0.362 0.818 0.485 CB 1.145 34 residues pruned to eliminate duplicates Z: 34 18.191 1.990 0.639 0.379 0.879 0.515 CB 1.257 34 residues pruned to eliminate duplicates Z: 38 14.201 1.935 0.489 0.366 0.838 0.486 CB 1.117 38 residues pruned to eliminate duplicates Z: 9 3.232 1.886 0.537 0.282 0.500 0.375 CB 1.008 9 residues pruned to eliminate duplicates Z: 18 18.044 2.092 0.931 0.476 0.882 0.588 CB 1.258 18 residues pruned to eliminate duplicates Z: 34 14.398 1.937 0.653 0.362 0.758 0.364 CB 1.199 34 residues pruned to eliminate duplicates Z: 20 11.664 1.990 0.616 0.388 0.789 0.474 CB 1.186 20 residues pruned to eliminate duplicates Z: 40 16.987 1.921 0.541 0.386 0.795 0.513 CB 1.305 40 residues pruned to eliminate duplicates Z: 31 18.581 1.994 0.644 0.321 0.900 0.500 CB 1.401 31 residues pruned to eliminate duplicates Z: 39 18.827 1.954 0.720 0.368 0.789 0.526 CB 1.326 44 residues pruned to eliminate duplicates Z: 7 8.051 1.485 1.231 0.300 1.000 0.500 CA 1.239 7 residues pruned to eliminate duplicates Z: 33 18.714 1.996 0.804 0.372 0.844 0.500 CB 1.249 33 residues pruned to eliminate duplicates Z: 27 19.097 2.055 0.790 0.387 0.846 0.538 CB 1.356 27 residues pruned to eliminate duplicates Z: 18 18.521 2.019 0.966 0.404 0.941 0.588 CB 1.331 18 residues pruned to eliminate duplicates Z: 33 19.114 1.993 0.652 0.409 0.906 0.531 CB 1.245 33 residues pruned to eliminate duplicates Z: 20 15.766 2.017 0.818 0.413 0.842 0.632 CB 1.283 20 residues pruned to eliminate duplicates Z: 24 12.254 1.918 0.782 0.352 0.783 0.391 CB 1.121 24 residues pruned to eliminate duplicates Z: 20 13.940 1.968 0.796 0.426 0.789 0.474 CB 1.238 20 residues pruned to eliminate duplicates Z: 23 17.067 1.968 0.742 0.438 0.864 0.545 CB 1.310 23 residues pruned to eliminate duplicates Z: 26 11.455 1.864 0.644 0.319 0.760 0.280 CB 1.201 26 residues pruned to eliminate duplicates Z: 33 22.150 2.042 0.951 0.442 0.812 0.438 CB 1.285 33 residues pruned to eliminate duplicates Z: 15 14.697 2.048 0.767 0.526 0.786 0.286 CB 1.346 15 residues pruned to eliminate duplicates Z: 16 12.582 1.991 0.722 0.499 0.800 0.600 CB 1.186 16 residues pruned to eliminate duplicates Z: 46 24.796 2.023 0.827 0.406 0.822 0.400 CB 1.342 46 residues pruned to eliminate duplicates Z: 44 26.163 2.049 0.753 0.441 0.884 0.465 CB 1.335 44 residues pruned to eliminate duplicates Z: 16 17.593 2.038 0.627 0.578 0.867 0.467 CB 1.466 16 residues pruned to eliminate duplicates Z: 9 22.761 2.291 0.831 0.637 0.875 0.250 CB 1.929 9 residues pruned to eliminate duplicates Z: 11 16.753 2.122 0.896 0.559 0.800 0.400 CB 1.555 11 residues pruned to eliminate duplicates Z: 25 15.755 1.952 0.931 0.409 0.708 0.375 CB 1.325 25 residues pruned to eliminate duplicates Z: 15 17.390 1.950 0.798 0.645 0.857 0.357 CB 1.351 15 residues pruned to eliminate duplicates Z: 32 21.319 2.020 0.935 0.475 0.774 0.516 CB 1.298 33 residues pruned to eliminate duplicates Z: 12 18.761 2.033 0.595 0.752 0.909 0.636 CB 1.534 12 residues pruned to eliminate duplicates Z: 6 5.155 1.712 0.581 0.407 0.800 0.400 CB 1.174 6 residues pruned to eliminate duplicates Z: 13 8.399 1.873 0.601 0.225 0.833 0.500 CB 1.337 13 residues pruned to eliminate duplicates Z: 34 20.440 1.961 0.494 0.455 0.909 0.485 CB 1.398 43 residues pruned to eliminate duplicates Z: 14 13.820 1.760 0.651 0.630 0.923 0.462 CB 1.265 14 residues pruned to eliminate duplicates Z: 12 5.900 1.787 0.387 0.191 0.909 0.545 CB 1.143 12 residues pruned to eliminate duplicates Z: 12 7.348 1.825 0.628 0.148 0.818 0.545 CB 1.406 12 residues pruned to eliminate duplicates Z: 19 12.289 1.937 0.231 0.583 0.833 0.611 CB 1.346 19 residues pruned to eliminate duplicates Z: 43 22.329 2.004 0.476 0.468 0.929 0.524 CB 1.295 43 residues pruned to eliminate duplicates Z: 12 16.375 2.033 0.721 0.759 0.909 0.545 CB 1.234 12 residues pruned to eliminate duplicates Z: 24 14.190 1.890 0.590 0.428 0.826 0.565 CB 1.285 24 residues pruned to eliminate duplicates Z: 43 19.457 1.972 0.589 0.453 0.786 0.476 CB 1.281 43 residues pruned to eliminate duplicates Z: 20 14.128 1.882 0.560 0.504 0.947 0.579 CB 1.161 20 residues pruned to eliminate duplicates Z: 23 11.203 1.896 0.423 0.485 0.727 0.500 CB 1.235 23 residues pruned to eliminate duplicates Z: 28 14.400 1.908 0.552 0.417 0.778 0.593 CB 1.313 28 residues pruned to eliminate duplicates Z: 22 19.623 1.994 0.680 0.474 0.952 0.524 CB 1.378 22 residues pruned to eliminate duplicates Z: 15 12.351 1.899 0.245 0.526 0.929 0.786 CB 1.467 15 residues pruned to eliminate duplicates Z: 38 20.293 1.880 0.427 0.482 0.892 0.568 CB 1.419 38 residues pruned to eliminate duplicates Z: 19 9.712 1.816 0.245 0.316 0.833 0.278 CB 1.489 19 residues pruned to eliminate duplicates Z: 23 17.658 1.878 0.527 0.441 0.955 0.591 CB 1.461 22 residues pruned to eliminate duplicates Z: 10 13.325 1.849 0.702 0.804 0.889 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 18 13.278 1.911 0.382 0.424 0.882 0.647 CB 1.495 18 residues pruned to eliminate duplicates Z: 39 28.054 2.043 0.627 0.602 0.895 0.605 CB 1.389 68 residues pruned to eliminate duplicates Z: 24 14.711 1.868 0.472 0.480 0.783 0.565 CB 1.455 24 residues pruned to eliminate duplicates Z: 52 26.826 1.992 0.422 0.588 0.882 0.608 CB 1.382 52 residues pruned to eliminate duplicates Z: 62 30.164 2.002 0.448 0.567 0.902 0.639 CB 1.385 63 residues pruned to eliminate duplicates Z: 16 25.102 1.978 0.756 0.778 0.933 0.733 CB 1.564 16 residues pruned to eliminate duplicates Z: 26 21.840 1.998 0.479 0.620 0.880 0.600 CB 1.500 26 residues pruned to eliminate duplicates Z: 17 19.346 2.000 0.526 0.683 0.875 0.562 CB 1.531 17 residues pruned to eliminate duplicates Z: 37 26.898 1.987 0.551 0.636 0.889 0.611 CB 1.440 37 residues pruned to eliminate duplicates Z: 28 24.934 1.986 0.547 0.639 0.926 0.667 CB 1.480 28 residues pruned to eliminate duplicates Z: 43 26.953 1.985 0.509 0.593 0.905 0.690 CB 1.404 43 residues pruned to eliminate duplicates Z: 44 32.320 2.001 0.593 0.631 0.953 0.628 CB 1.435 44 residues pruned to eliminate duplicates Z: 38 24.291 1.989 0.512 0.608 0.865 0.622 CB 1.385 38 residues pruned to eliminate duplicates Z: 28 29.905 2.023 0.787 0.681 0.963 0.704 CB 1.400 28 residues pruned to eliminate duplicates Z: 32 27.129 1.962 0.878 0.633 0.871 0.677 CB 1.339 32 residues pruned to eliminate duplicates Z: 23 29.109 2.046 0.801 0.680 0.909 0.591 CB 1.570 23 residues pruned to eliminate duplicates Z: 35 25.198 2.050 0.519 0.612 0.853 0.647 CB 1.463 35 residues pruned to eliminate duplicates Z: 45 28.594 1.968 0.553 0.592 0.932 0.636 CB 1.386 45 residues pruned to eliminate duplicates Z: 55 28.571 1.971 0.597 0.507 0.889 0.500 CB 1.380 55 residues pruned to eliminate duplicates Z: 28 23.020 2.046 0.632 0.608 0.815 0.741 CB 1.470 28 residues pruned to eliminate duplicates Z: 38 29.129 2.000 0.644 0.612 0.919 0.676 CB 1.426 38 residues pruned to eliminate duplicates Z: 22 15.916 1.974 0.669 0.554 0.714 0.429 CB 1.401 22 residues pruned to eliminate duplicates Z: 17 16.208 1.952 0.718 0.478 0.875 0.562 CB 1.413 17 residues pruned to eliminate duplicates Z: 19 9.138 1.800 0.555 0.316 0.778 0.278 CB 1.213 19 residues pruned to eliminate duplicates Z: 46 25.347 1.952 0.500 0.580 0.867 0.689 CB 1.379 46 residues pruned to eliminate duplicates Z: 55 27.336 1.943 0.525 0.606 0.815 0.537 CB 1.393 55 residues pruned to eliminate duplicates Z: 15 20.339 2.025 0.875 0.545 0.929 0.643 CB 1.474 15 residues pruned to eliminate duplicates Z: 82 44.940 2.115 0.662 0.572 0.889 0.630 CB 1.490 82 residues pruned to eliminate duplicates Z: 17 12.008 1.789 0.781 0.380 0.812 0.500 CB 1.317 17 residues pruned to eliminate duplicates Z: 32 21.523 2.019 0.603 0.479 0.871 0.645 CB 1.400 32 residues pruned to eliminate duplicates Z: 82 37.204 2.034 0.603 0.577 0.877 0.506 CB 1.343 82 residues pruned to eliminate duplicates Z: 44 27.834 1.961 0.654 0.622 0.907 0.581 CB 1.286 44 residues pruned to eliminate duplicates Z: 22 15.554 1.955 0.787 0.487 0.810 0.429 CB 1.216 22 residues pruned to eliminate duplicates Z: 42 29.311 2.023 0.655 0.614 0.902 0.659 CB 1.360 42 residues pruned to eliminate duplicates Z: 16 12.761 1.954 0.722 0.446 0.733 0.400 CB 1.412 16 residues pruned to eliminate duplicates Z: 17 18.393 1.972 0.998 0.506 0.812 0.438 CB 1.427 17 residues pruned to eliminate duplicates Z: 40 27.746 2.124 0.449 0.550 0.897 0.564 CB 1.532 40 residues pruned to eliminate duplicates Z: 9 8.751 2.026 0.620 0.426 0.750 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 57 30.879 2.049 0.638 0.496 0.875 0.393 CB 1.410 57 residues pruned to eliminate duplicates Z: 35 26.865 2.133 0.616 0.533 0.882 0.588 CB 1.466 35 residues pruned to eliminate duplicates Z: 30 34.088 2.167 0.689 0.641 0.966 0.586 CB 1.570 30 residues pruned to eliminate duplicates Z: 81 40.553 2.060 0.684 0.604 0.875 0.550 CB 1.352 81 residues pruned to eliminate duplicates Z: 60 43.605 2.167 0.815 0.572 0.932 0.508 CB 1.444 50 residues pruned to eliminate duplicates Z: 19 30.244 2.046 0.773 0.761 0.944 0.722 CB 1.650 19 residues pruned to eliminate duplicates Z: 48 49.173 2.229 0.884 0.647 0.936 0.553 CB 1.591 48 residues pruned to eliminate duplicates Z: 82 43.737 2.105 0.645 0.598 0.914 0.593 CB 1.399 82 residues pruned to eliminate duplicates Z: 52 31.759 2.061 0.589 0.542 0.902 0.588 CB 1.445 52 residues pruned to eliminate duplicates Z: 63 33.031 2.070 0.539 0.523 0.855 0.565 CB 1.506 63 residues pruned to eliminate duplicates Z: 54 34.203 2.097 0.643 0.590 0.868 0.585 CB 1.441 54 residues pruned to eliminate duplicates Z: 57 33.421 2.045 0.606 0.550 0.857 0.554 CB 1.511 57 residues pruned to eliminate duplicates Z: 32 31.889 2.107 0.583 0.600 0.968 0.613 CB 1.613 32 residues pruned to eliminate duplicates Z: 78 34.670 2.031 0.501 0.560 0.831 0.571 CB 1.471 78 residues pruned to eliminate duplicates Z: 80 36.309 2.030 0.570 0.583 0.810 0.570 CB 1.461 80 residues pruned to eliminate duplicates Z: 29 31.685 2.203 0.601 0.630 0.929 0.679 CB 1.618 29 residues pruned to eliminate duplicates Z: 72 37.955 2.071 0.625 0.559 0.859 0.535 CB 1.471 72 residues pruned to eliminate duplicates Z: 46 31.188 2.071 0.709 0.566 0.867 0.533 CB 1.421 46 residues pruned to eliminate duplicates Z: 55 34.630 2.073 0.737 0.568 0.889 0.537 CB 1.379 55 residues pruned to eliminate duplicates Z: 39 28.384 2.122 0.513 0.498 0.921 0.553 CB 1.560 39 residues pruned to eliminate duplicates Z: 90 54.528 2.123 0.742 0.646 0.921 0.640 CB 1.481 96 residues pruned to eliminate duplicates Z: 21 19.628 2.004 0.540 0.658 0.850 0.600 CB 1.445 21 residues pruned to eliminate duplicates Z: 78 44.457 2.058 0.687 0.595 0.896 0.636 CB 1.487 78 residues pruned to eliminate duplicates Z: 31 24.716 2.156 0.465 0.565 0.867 0.700 CB 1.547 31 residues pruned to eliminate duplicates Z: 89 52.037 2.125 0.736 0.644 0.886 0.580 CB 1.483 89 residues pruned to eliminate duplicates Z: 6 6.583 1.721 0.795 0.478 0.800 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 103 47.642 2.077 0.759 0.568 0.873 0.598 CB 1.386 103 residues pruned to eliminate duplicates Z: 28 24.596 2.103 0.563 0.624 0.926 0.667 CB 1.383 24 residues pruned to eliminate duplicates Z: 19 32.375 2.075 0.568 0.901 1.000 0.778 CA 1.674 19 residues pruned to eliminate duplicates Z: 32 24.145 2.030 0.663 0.495 0.871 0.516 CB 1.482 32 residues pruned to eliminate duplicates Z: 36 23.659 1.964 0.521 0.550 0.914 0.571 CB 1.394 30 residues pruned to eliminate duplicates Z: 19 36.742 2.116 0.754 0.880 1.000 0.722 CA 1.691 19 residues pruned to eliminate duplicates Z: 85 44.673 2.084 0.780 0.538 0.905 0.607 CB 1.399 91 residues pruned to eliminate duplicates Z: 63 38.587 2.141 0.740 0.565 0.855 0.613 CB 1.445 63 residues pruned to eliminate duplicates Z: 31 31.686 2.203 0.818 0.575 0.900 0.667 CB 1.492 31 residues pruned to eliminate duplicates Z: 30 34.045 2.211 0.789 0.601 0.966 0.586 CB 1.503 30 residues pruned to eliminate duplicates Z: 45 39.126 2.182 0.847 0.605 0.886 0.705 CB 1.495 57 residues pruned to eliminate duplicates Z: 19 35.590 2.092 0.832 0.840 1.000 0.722 CA 1.633 21 residues pruned to eliminate duplicates Z: 18 40.815 2.142 0.847 0.882 1.000 0.706 N 1.810 18 residues pruned to eliminate duplicates Z: 62 39.660 2.180 0.637 0.572 0.885 0.672 CB 1.499 62 residues pruned to eliminate duplicates Z: 74 49.101 2.144 0.795 0.587 0.904 0.534 CB 1.520 74 residues pruned to eliminate duplicates Z: 28 25.663 2.119 0.760 0.551 0.852 0.630 CB 1.479 28 residues pruned to eliminate duplicates Z: 102 48.402 2.099 0.701 0.559 0.881 0.594 CB 1.446 102 residues pruned to eliminate duplicates Z: 80 48.706 2.150 0.822 0.566 0.899 0.633 CB 1.460 80 residues pruned to eliminate duplicates Z: 78 44.326 2.141 0.699 0.596 0.883 0.584 CB 1.435 78 residues pruned to eliminate duplicates Z: 82 46.753 2.116 0.745 0.592 0.889 0.605 CB 1.450 82 residues pruned to eliminate duplicates Z: 61 40.683 2.138 0.649 0.558 0.933 0.700 CB 1.509 61 residues pruned to eliminate duplicates Z: 58 40.570 2.177 0.659 0.622 0.877 0.702 CB 1.512 58 residues pruned to eliminate duplicates Z: 28 24.453 2.054 0.789 0.619 0.889 0.593 CB 1.287 28 residues pruned to eliminate duplicates Z: 107 47.228 2.067 0.651 0.563 0.906 0.575 CB 1.397 107 residues pruned to eliminate duplicates Z: 13 6.607 1.876 0.330 0.449 0.833 0.500 CB 0.966 Z: 17 9.530 1.606 0.223 0.899 1.000 0.688 CB 0.867 17 residues pruned to eliminate duplicates Z: 19 6.950 1.460 0.486 0.511 0.889 0.444 CB 0.841 19 residues pruned to eliminate duplicates Z: 15 3.448 1.551 0.243 0.300 0.643 0.357 CB 0.929 15 residues pruned to eliminate duplicates Z: 13 6.728 1.561 0.446 0.660 0.750 0.500 CB 0.989 13 residues pruned to eliminate duplicates Z: 12 8.140 1.595 0.604 0.616 0.909 0.545 CB 0.946 12 residues pruned to eliminate duplicates Z: 18 6.696 1.570 0.370 0.447 0.882 0.294 CB 0.904 18 residues pruned to eliminate duplicates Z: 18 13.480 1.604 0.703 0.714 0.882 0.529 CB 1.117 18 residues pruned to eliminate duplicates Z: 11 4.388 1.554 0.666 0.657 0.900 0.700 CB 0.515 11 residues pruned to eliminate duplicates Z: 10 12.326 1.764 0.892 0.673 0.889 0.556 CB 1.181 10 residues pruned to eliminate duplicates Z: 22 9.193 1.649 0.540 0.585 0.905 0.429 CB 0.804 22 residues pruned to eliminate duplicates Z: 20 17.456 1.651 0.706 0.868 0.947 0.789 CB 1.097 20 residues pruned to eliminate duplicates Z: 21 11.428 1.627 0.721 0.580 0.900 0.300 CB 0.939 21 residues pruned to eliminate duplicates Z: 18 13.545 1.676 0.808 0.709 0.824 0.529 CB 1.089 18 residues pruned to eliminate duplicates Z: 9 13.759 1.724 1.168 0.843 0.750 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 61 19.336 1.746 0.701 0.430 0.833 0.483 CB 1.084 61 residues pruned to eliminate duplicates Z: 16 21.627 1.725 0.987 0.885 0.933 0.733 CB 1.261 16 residues pruned to eliminate duplicates Z: 23 17.395 1.639 0.786 0.826 0.909 0.591 CB 1.051 23 residues pruned to eliminate duplicates Z: 23 18.174 1.620 0.675 0.785 0.909 0.545 N 1.223 23 residues pruned to eliminate duplicates Z: 10 4.844 1.703 0.668 0.442 0.556 0.333 CB 1.086 10 residues pruned to eliminate duplicates Z: 13 10.938 1.638 0.816 0.579 0.833 0.500 CB 1.181 13 residues pruned to eliminate duplicates Z: 11 5.557 1.482 0.492 0.324 0.900 0.200 CB 1.071 6 residues pruned to eliminate duplicates Z: 6 4.542 1.385 0.934 0.332 1.000 0.600 N 0.911 Z: 8 4.376 1.483 0.339 0.346 1.000 0.714 O 0.984 8 residues pruned to eliminate duplicates Z: 10 8.104 1.904 0.147 0.409 0.889 0.444 CB 1.530 10 residues pruned to eliminate duplicates Z: 11 6.446 1.579 0.392 0.436 0.800 0.400 CB 1.238 Z: 8 4.212 1.464 0.160 0.591 0.714 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 18 12.075 1.987 0.404 0.553 0.765 0.706 CB 1.303 29 residues pruned to eliminate duplicates Z: 20 8.464 1.687 0.409 0.330 0.789 0.474 CB 1.247 Z: 6 6.319 1.483 0.679 0.495 1.000 1.000 CA 1.141 6 residues pruned to eliminate duplicates Z: 19 14.134 1.998 0.216 0.562 0.778 0.500 CA 1.660 19 residues pruned to eliminate duplicates Z: 20 17.370 2.032 0.402 0.567 0.895 0.632 CB 1.466 20 residues pruned to eliminate duplicates Z: 21 19.357 2.029 0.514 0.572 0.950 0.600 CB 1.383 21 residues pruned to eliminate duplicates Z: 20 16.265 2.103 0.345 0.574 0.789 0.526 CB 1.557 20 residues pruned to eliminate duplicates Z: 20 19.206 2.087 0.446 0.592 0.895 0.632 CB 1.494 20 residues pruned to eliminate duplicates Z: 38 18.241 1.961 0.450 0.351 0.919 0.459 CB 1.349 57 residues pruned to eliminate duplicates Z: 14 17.202 2.136 0.308 0.835 0.846 0.615 CB 1.512 14 residues pruned to eliminate duplicates Z: 16 22.525 2.115 0.879 0.581 0.933 0.533 CB 1.451 16 residues pruned to eliminate duplicates Z: 21 17.687 2.056 0.392 0.605 0.850 0.600 CB 1.471 21 residues pruned to eliminate duplicates Z: 15 18.065 2.230 0.383 0.650 0.857 0.571 CB 1.588 15 residues pruned to eliminate duplicates Z: 13 25.783 2.282 0.535 0.759 1.000 0.583 CB 1.687 13 residues pruned to eliminate duplicates Z: 20 19.970 2.108 0.612 0.578 0.842 0.421 CB 1.485 20 residues pruned to eliminate duplicates Z: 21 20.679 2.003 0.609 0.633 0.900 0.550 CB 1.406 21 residues pruned to eliminate duplicates Z: 16 19.548 2.147 0.678 0.618 0.800 0.467 CB 1.566 16 residues pruned to eliminate duplicates Z: 13 21.960 2.254 0.745 0.747 0.833 0.667 CB 1.552 13 residues pruned to eliminate duplicates Z: 20 16.266 2.013 0.588 0.604 0.789 0.526 CB 1.339 20 residues pruned to eliminate duplicates Z: 20 16.575 1.941 0.539 0.632 0.789 0.526 CB 1.424 20 residues pruned to eliminate duplicates Z: 10 7.333 1.754 0.251 0.378 0.889 0.556 CB 1.428 Z: 6 4.701 1.755 0.547 0.411 0.800 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 10 6.923 1.762 0.304 0.397 0.778 0.556 N 1.440 9 residues pruned to eliminate duplicates Z: 6 6.129 1.604 0.155 0.828 1.000 0.800 N 1.114 11 residues pruned to eliminate duplicates Z: 6 6.620 1.635 0.215 0.855 1.000 0.800 CB 1.100 6 residues pruned to eliminate duplicates Z: 6 7.383 1.615 0.302 0.815 1.000 0.800 N 1.194 6 residues pruned to eliminate duplicates Z: 9 4.116 1.686 0.357 0.173 0.875 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 12 5.819 1.653 0.385 0.237 0.818 0.545 CB 1.272 14 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 10 B: 44 C: 100 D: 10 E: 86 F: 10 G: 33 H: 8 CC for partial structure against native data = 36.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.766, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.901, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.915, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.927, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.929, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.931, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.930, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.930, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.928, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1441 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 45.361 2.248 0.948 0.922 1.000 0.938 CA 1.821 B: 18 32.761 2.121 0.595 0.919 1.000 0.941 CA 1.656 18 residues pruned to eliminate duplicates C: 17 42.512 2.219 1.033 0.912 0.938 0.812 CB 1.779 17 residues pruned to eliminate duplicates D: 12 18.731 2.117 0.646 0.683 0.909 0.455 CB 1.508 E: 32 20.111 2.020 0.681 0.493 0.806 0.387 CB 1.329 F: 14 12.413 1.897 0.311 0.700 0.846 0.538 CB 1.363 G: 17 39.621 2.250 0.714 0.935 1.000 0.938 CA 1.789 17 residues pruned to eliminate duplicates H: 16 41.194 2.300 0.810 0.932 1.000 0.933 CA 1.783 16 residues pruned to eliminate duplicates I: 12 21.248 2.133 0.578 0.900 0.909 0.909 CB 1.496 J: 55 40.105 2.167 0.655 0.594 0.870 0.593 CB 1.598 44 residues pruned to eliminate duplicates K: 18 42.208 2.133 1.122 0.904 0.941 0.765 CA 1.711 18 residues pruned to eliminate duplicates L: 13 19.612 2.110 0.317 0.886 0.917 0.833 CB 1.604 13 residues pruned to eliminate duplicates M: 18 44.628 2.160 0.976 0.921 1.000 0.765 CA 1.785 18 residues pruned to eliminate duplicates N: 18 44.780 2.193 0.936 0.924 1.000 0.882 CA 1.796 18 residues pruned to eliminate duplicates O: 18 37.921 2.169 0.824 0.927 0.941 0.941 CA 1.731 18 residues pruned to eliminate duplicates P: 8 11.514 1.832 0.656 0.578 0.857 0.571 CA 1.553 8 residues pruned to eliminate duplicates Q: 18 43.588 2.148 1.020 0.924 1.000 0.706 CB 1.711 18 residues pruned to eliminate duplicates R: 13 18.344 1.971 0.685 0.823 1.000 0.750 CB 1.206 13 residues pruned to eliminate duplicates S: 11 6.563 1.821 0.341 0.460 0.800 0.700 CB 1.106 T: 24 21.846 1.597 0.980 0.803 0.957 0.478 CB 1.156 U: 13 19.471 1.868 0.652 0.895 0.917 0.917 CA 1.425 13 residues pruned to eliminate duplicates V: 25 17.946 1.841 0.752 0.557 0.875 0.458 CB 1.229 W: 17 47.039 2.253 1.052 0.898 1.000 0.875 CA 1.819 17 residues pruned to eliminate duplicates X: 12 22.972 2.019 0.858 0.835 0.909 0.636 CB 1.522 12 residues pruned to eliminate duplicates Y: 13 15.281 1.918 0.580 0.769 0.917 0.583 CB 1.251 Z: 16 25.557 1.903 0.772 0.872 0.933 0.733 CB 1.529 Z: 18 10.033 1.934 0.459 0.307 0.765 0.412 CB 1.398 Z: 74 49.061 2.188 0.633 0.621 0.945 0.616 CB 1.517 72 residues pruned to eliminate duplicates Z: 14 16.662 1.748 0.695 0.904 1.000 0.923 CB 1.111 14 residues pruned to eliminate duplicates Z: 9 7.835 1.916 0.482 0.398 0.750 0.625 CB 1.448 Z: 25 13.570 2.023 0.532 0.383 0.792 0.500 CB 1.279 16 residues pruned to eliminate duplicates Z: 25 16.672 1.903 0.474 0.602 0.833 0.625 CB 1.322 25 residues pruned to eliminate duplicates Z: 7 7.482 1.569 0.606 0.769 1.000 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 56 35.969 2.120 0.660 0.547 0.891 0.509 CB 1.477 56 residues pruned to eliminate duplicates Z: 11 22.910 2.265 0.517 0.832 0.900 0.900 CB 1.759 14 residues pruned to eliminate duplicates Z: 10 8.628 1.837 0.526 0.439 0.778 0.667 CB 1.404 11 residues pruned to eliminate duplicates Z: 18 33.991 2.145 0.689 0.923 0.941 0.882 CA 1.700 20 residues pruned to eliminate duplicates Z: 7 5.638 1.863 -0.041 0.472 1.000 0.667 CB 1.325 Z: 19 39.977 2.102 0.905 0.910 1.000 0.833 CA 1.669 18 residues pruned to eliminate duplicates Z: 12 24.588 2.166 0.734 0.911 1.000 0.727 CB 1.399 12 residues pruned to eliminate duplicates Z: 12 21.285 2.082 0.723 0.825 1.000 0.727 CB 1.350 12 residues pruned to eliminate duplicates Z: 11 9.753 1.769 0.526 0.718 0.800 0.600 CB 1.173 Z: 11 24.680 2.024 1.136 0.671 0.900 0.400 CB 1.713 11 residues pruned to eliminate duplicates Z: 18 40.671 2.190 0.770 0.906 1.000 0.765 CA 1.810 18 residues pruned to eliminate duplicates Z: 13 20.694 2.018 0.742 0.840 0.917 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 11 8.574 1.947 0.043 0.511 0.900 0.600 CB 1.466 Z: 9 15.511 2.115 0.628 0.660 0.875 0.250 CB 1.569 9 residues pruned to eliminate duplicates Z: 10 23.361 2.160 0.517 0.926 1.000 0.778 CB 1.667 10 residues pruned to eliminate duplicates Z: 11 21.642 2.100 0.452 0.910 1.000 1.000 CB 1.592 11 residues pruned to eliminate duplicates Z: 11 7.969 1.802 0.275 0.533 0.800 0.700 CB 1.327 10 residues pruned to eliminate duplicates Z: 15 25.651 1.952 0.775 0.851 0.929 0.714 CB 1.578 15 residues pruned to eliminate duplicates Z: 7 4.830 1.591 0.665 0.648 1.000 0.500 CB 0.648 7 residues pruned to eliminate duplicates Z: 10 10.077 1.884 0.398 0.528 0.889 0.667 CB 1.396 11 residues pruned to eliminate duplicates Z: 13 4.633 1.676 0.377 0.271 0.750 0.333 CB 1.002 13 residues pruned to eliminate duplicates Z: 9 11.410 1.914 0.591 0.559 0.875 0.625 CA 1.430 9 residues pruned to eliminate duplicates Z: 11 17.060 2.029 0.926 0.695 0.700 0.400 N 1.650 11 residues pruned to eliminate duplicates Z: 13 22.862 2.161 0.601 0.884 0.917 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 8 3.791 2.023 -0.143 0.587 1.000 0.714 CB 0.760 Z: 18 34.050 2.154 0.670 0.933 1.000 0.824 CA 1.602 18 residues pruned to eliminate duplicates Z: 13 14.651 1.827 0.337 0.909 1.000 1.000 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 12.177 1.907 0.597 0.837 0.875 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 9 12.038 2.175 0.522 0.749 0.750 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 8.760 2.096 0.457 0.730 0.667 0.444 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 10.091 1.586 0.829 0.776 0.800 0.600 CB 1.078 11 residues pruned to eliminate duplicates Z: 12 27.978 2.002 0.893 0.756 1.000 0.455 CB 1.773 12 residues pruned to eliminate duplicates Z: 10 9.411 1.816 0.841 0.709 0.667 0.556 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 7.114 1.855 0.561 0.699 0.800 0.800 CB 1.145 Z: 9 18.172 1.952 0.652 0.890 1.000 1.000 CB 1.433 9 residues pruned to eliminate duplicates Z: 14 14.388 1.777 1.026 0.913 0.923 0.692 CB 0.850 14 residues pruned to eliminate duplicates Z: 11 5.449 1.681 0.545 0.654 0.700 0.300 CB 0.821 6 1.859 1.808 0.085 0.439 0.600 0.600 CB 0.753 ? Z: 15 11.624 1.708 0.687 0.812 0.786 0.429 CB 1.045 15 residues pruned to eliminate duplicates Z: 11 15.054 1.886 0.615 0.816 0.900 0.500 CB 1.320 12 residues pruned to eliminate duplicates Z: 30 18.365 1.944 0.554 0.553 0.828 0.414 CB 1.296 30 residues pruned to eliminate duplicates Z: 11 21.524 1.983 0.821 0.855 0.900 0.800 CB 1.546 11 residues pruned to eliminate duplicates Z: 10 10.926 1.947 0.608 0.498 0.889 0.556 CB 1.311 10 residues pruned to eliminate duplicates Z: 13 20.748 2.041 0.573 0.880 0.917 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 17 33.727 2.230 0.851 0.773 1.000 0.500 CB 1.604 17 residues pruned to eliminate duplicates Z: 7 7.300 1.693 0.794 0.609 0.667 0.667 CB 1.327 Z: 14 9.518 2.034 0.243 0.322 0.846 0.385 CB 1.501 14 residues pruned to eliminate duplicates Z: 9 6.298 1.399 0.396 0.806 1.000 0.750 CB 0.873 9 residues pruned to eliminate duplicates Z: 8 12.571 1.526 0.738 0.787 1.000 0.857 CB 1.392 8 residues pruned to eliminate duplicates Z: 16 20.200 1.968 0.439 0.830 0.867 0.667 CB 1.598 16 residues pruned to eliminate duplicates Z: 13 4.550 1.744 0.450 0.305 0.833 0.250 CB 0.774 Z: 6 4.791 1.838 0.330 0.416 0.800 0.600 CB 1.196 Z: 10 4.109 1.745 0.322 0.326 0.778 0.444 CB 0.924 Z: 7 6.788 1.760 0.188 0.522 0.833 0.667 CB 1.556 Z: 7 8.993 1.624 0.423 0.737 1.000 0.667 N 1.284 7 residues pruned to eliminate duplicates Z: 12 19.389 2.106 0.299 0.904 1.000 0.818 CB 1.522 12 residues pruned to eliminate duplicates Z: 8 4.575 1.902 0.429 0.799 1.000 0.714 CB 0.490 Z: 93 49.321 2.128 0.634 0.601 0.891 0.652 CB 1.507 97 residues pruned to eliminate duplicates Z: 24 18.043 2.026 0.659 0.546 0.826 0.304 CB 1.296 16 residues pruned to eliminate duplicates Z: 26 14.581 1.912 0.435 0.442 0.840 0.640 CB 1.343 10 residues pruned to eliminate duplicates Z: 15 12.460 1.971 0.279 0.561 0.929 0.643 CB 1.341 15 residues pruned to eliminate duplicates Z: 10 15.869 2.031 0.434 0.888 1.000 0.778 CB 1.309 10 residues pruned to eliminate duplicates Z: 10 15.015 2.029 0.504 0.828 0.889 0.667 CB 1.389 10 residues pruned to eliminate duplicates Z: 76 46.813 2.158 0.729 0.560 0.933 0.653 CB 1.464 70 residues pruned to eliminate duplicates Z: 6 2.282 1.655 0.465 0.681 0.800 0.400 CB 0.446 Z: 14 11.323 2.014 0.175 0.599 0.923 0.769 CB 1.308 14 residues pruned to eliminate duplicates Z: 14 19.864 1.898 0.402 0.918 1.000 0.923 CB 1.460 14 residues pruned to eliminate duplicates Z: 10 9.525 1.939 0.294 0.436 0.889 0.444 N 1.520 10 residues pruned to eliminate duplicates Z: 18 44.255 2.156 0.991 0.931 1.000 0.882 CB 1.748 18 residues pruned to eliminate duplicates Z: 15 22.161 1.953 0.443 0.836 0.929 0.786 CB 1.694 16 residues pruned to eliminate duplicates Z: 15 12.899 1.801 0.297 0.864 0.929 0.857 CB 1.166 15 residues pruned to eliminate duplicates Z: 14 18.579 1.873 0.515 0.810 0.923 0.846 CB 1.502 14 residues pruned to eliminate duplicates Z: 14 26.809 2.049 0.590 0.852 1.000 0.923 CB 1.688 14 residues pruned to eliminate duplicates Z: 38 25.836 2.013 0.662 0.615 0.865 0.541 CB 1.317 50 residues pruned to eliminate duplicates Z: 11 21.626 2.056 0.692 0.918 1.000 0.900 CB 1.387 11 residues pruned to eliminate duplicates Z: 19 8.891 1.773 0.470 0.317 0.889 0.500 CB 1.107 11 residues pruned to eliminate duplicates Z: 12 17.325 1.983 0.756 0.477 0.909 0.455 CB 1.689 12 residues pruned to eliminate duplicates Z: 14 9.822 1.731 0.477 0.795 0.769 0.462 CB 1.070 14 residues pruned to eliminate duplicates Z: 12 23.281 2.167 0.517 0.941 1.000 0.909 CB 1.482 12 residues pruned to eliminate duplicates Z: 8 5.179 1.630 0.656 0.446 0.714 0.571 CB 1.073 Z: 16 18.359 1.732 0.587 0.916 1.000 0.400 CB 1.218 16 residues pruned to eliminate duplicates Z: 6 4.766 1.562 0.860 0.479 0.600 0.200 O 1.249 Z: 18 42.240 2.139 0.977 0.950 1.000 0.941 CA 1.671 25 residues pruned to eliminate duplicates Z: 14 21.346 2.025 0.673 0.815 0.923 0.615 CB 1.440 14 residues pruned to eliminate duplicates Z: 15 16.721 1.995 0.356 0.622 1.000 0.929 CB 1.473 15 residues pruned to eliminate duplicates Z: 12 19.772 1.935 0.592 0.821 1.000 0.727 CB 1.465 12 residues pruned to eliminate duplicates Z: 15 24.477 1.928 0.535 0.823 1.000 0.643 O 1.670 15 residues pruned to eliminate duplicates Z: 33 15.582 1.928 0.647 0.294 0.844 0.531 CB 1.295 37 residues pruned to eliminate duplicates Z: 56 33.696 2.099 0.779 0.513 0.855 0.582 CB 1.405 56 residues pruned to eliminate duplicates Z: 6 2.333 1.534 0.725 0.299 0.600 0.600 O 0.822 Z: 15 9.921 1.681 0.594 0.790 0.786 0.643 CB 0.976 15 residues pruned to eliminate duplicates Z: 11 9.496 1.792 0.490 0.625 1.000 0.700 CB 1.000 Z: 9 7.669 1.871 0.188 0.412 0.875 0.500 CB 1.529 9 residues pruned to eliminate duplicates Z: 13 12.016 1.786 0.792 0.874 0.917 0.583 CB 0.861 13 residues pruned to eliminate duplicates Z: 8 2.238 1.609 0.614 0.220 0.714 0.286 CB 0.634 Z: 14 10.656 1.638 0.636 0.723 0.846 0.615 CB 1.066 14 residues pruned to eliminate duplicates Z: 34 25.518 1.981 0.599 0.561 0.909 0.697 CB 1.453 33 residues pruned to eliminate duplicates Z: 7 4.125 1.597 0.365 0.290 0.833 0.167 O 1.174 Z: 11 9.025 2.029 0.408 0.670 0.800 0.400 CB 1.067 11 residues pruned to eliminate duplicates Z: 14 16.535 1.860 0.562 0.906 1.000 0.846 CB 1.122 14 residues pruned to eliminate duplicates Z: 13 25.104 2.090 0.629 0.882 1.000 0.750 CB 1.540 11 residues pruned to eliminate duplicates Z: 17 25.644 1.885 0.595 0.872 0.938 0.875 O 1.658 17 residues pruned to eliminate duplicates Z: 15 24.816 1.910 0.560 0.878 1.000 0.929 CB 1.616 15 residues pruned to eliminate duplicates Z: 19 8.786 1.861 0.374 0.280 0.889 0.556 CB 1.168 14 residues pruned to eliminate duplicates Z: 10 20.669 2.096 0.765 0.818 1.000 0.667 CB 1.414 10 residues pruned to eliminate duplicates Z: 16 9.121 1.619 0.553 0.507 0.867 0.600 N 1.074 16 residues pruned to eliminate duplicates Z: 14 17.258 1.923 0.454 0.895 0.923 0.923 CB 1.330 14 residues pruned to eliminate duplicates Z: 14 25.737 1.983 0.651 0.857 1.000 0.769 CB 1.607 14 residues pruned to eliminate duplicates Z: 12 21.840 2.073 0.667 0.762 1.000 0.727 CB 1.510 12 residues pruned to eliminate duplicates Z: 10 21.700 2.243 0.269 0.902 1.000 0.889 CA 1.813 10 residues pruned to eliminate duplicates Z: 11 24.239 2.250 0.759 0.866 0.900 0.700 CB 1.574 11 residues pruned to eliminate duplicates Z: 21 20.763 1.722 0.746 0.881 0.900 0.750 CB 1.243 23 residues pruned to eliminate duplicates Z: 10 10.975 2.038 0.266 0.500 0.889 0.556 CA 1.595 10 residues pruned to eliminate duplicates Z: 6 7.604 1.419 0.567 0.796 1.000 0.800 C 1.180 6 residues pruned to eliminate duplicates Z: 9 15.435 2.112 0.310 0.842 0.875 0.875 CB 1.680 9 residues pruned to eliminate duplicates Z: 13 15.142 1.934 0.359 0.787 1.000 0.750 CB 1.293 13 residues pruned to eliminate duplicates Z: 13 7.991 1.792 0.399 0.361 0.833 0.500 N 1.282 13 residues pruned to eliminate duplicates Z: 6 4.607 1.777 0.294 0.570 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 10 23.771 2.242 0.607 0.884 1.000 0.778 CB 1.590 10 residues pruned to eliminate duplicates Z: 12 24.066 2.047 0.817 0.783 1.000 0.727 CB 1.521 12 residues pruned to eliminate duplicates Z: 15 6.472 1.773 0.310 0.392 0.786 0.500 CB 1.063 Z: 7 6.136 1.838 0.289 0.656 1.000 0.667 CB 0.914 Z: 13 6.208 1.810 0.238 0.333 0.750 0.417 CB 1.280 10 residues pruned to eliminate duplicates Z: 52 24.079 2.023 0.516 0.535 0.765 0.471 CB 1.389 52 residues pruned to eliminate duplicates Z: 8 12.032 1.773 0.287 0.797 1.000 0.714 O 1.536 6 residues pruned to eliminate duplicates Z: 8 4.021 1.825 0.319 0.347 0.857 0.429 CB 0.870 Z: 20 11.537 1.824 0.497 0.468 0.789 0.474 CB 1.268 20 residues pruned to eliminate duplicates Z: 19 20.270 1.706 1.002 0.819 0.889 0.389 CB 1.193 19 residues pruned to eliminate duplicates Z: 11 19.803 2.001 0.705 0.716 0.900 0.300 CB 1.678 11 residues pruned to eliminate duplicates 6 1.780 1.612 0.427 0.100 0.600 0.600 CB 0.962 ? Z: 10 8.074 2.031 0.464 0.352 0.778 0.667 CB 1.365 10 residues pruned to eliminate duplicates Z: 12 21.461 2.085 0.615 0.874 0.909 0.818 CB 1.537 12 residues pruned to eliminate duplicates Z: 38 24.623 1.965 0.671 0.610 0.865 0.595 CB 1.285 34 residues pruned to eliminate duplicates Z: 9 9.633 1.901 0.681 0.502 0.875 0.625 CB 1.216 Z: 7 4.251 1.746 0.220 0.558 0.667 0.500 N 1.155 7 residues pruned to eliminate duplicates Z: 40 28.727 2.106 0.612 0.530 0.897 0.615 CB 1.466 40 residues pruned to eliminate duplicates Z: 9 7.349 1.763 0.270 0.422 1.000 0.375 CB 1.259 9 residues pruned to eliminate duplicates Z: 10 19.360 1.869 0.844 0.891 1.000 0.889 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 4.882 1.577 0.108 0.348 0.889 0.667 CB 1.236 6 1.620 1.448 0.285 0.444 0.400 0.400 CB 1.031 ? Z: 9 6.252 1.731 0.544 0.427 0.875 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 6 3.424 1.606 0.479 0.447 0.800 0.200 CB 0.850 Z: 6 2.559 1.460 0.707 0.622 1.000 0.800 CB 0.409 Z: 6 3.458 1.477 0.337 0.417 0.800 0.400 CB 1.068 Z: 15 18.032 2.060 1.008 0.445 0.857 0.571 CB 1.438 15 residues pruned to eliminate duplicates Z: 8 7.088 1.959 0.040 0.638 0.857 0.429 CB 1.348 Z: 30 11.679 1.901 0.749 0.355 0.655 0.379 CB 1.165 27 residues pruned to eliminate duplicates Z: 6 11.257 1.696 0.560 0.855 1.000 1.000 CA 1.404 8 residues pruned to eliminate duplicates Z: 8 6.788 1.379 0.718 0.615 1.000 0.857 O 0.971 Z: 10 18.350 2.083 0.467 0.905 1.000 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 8 8.026 1.963 0.020 0.711 1.000 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 20 12.432 1.920 0.283 0.481 0.842 0.632 CB 1.401 20 residues pruned to eliminate duplicates Z: 8 3.065 1.511 0.229 0.351 0.714 0.429 CB 1.026 Z: 13 10.387 1.746 0.744 0.567 0.833 0.667 CB 1.108 17 residues pruned to eliminate duplicates Z: 11 7.756 1.783 0.461 0.356 0.800 0.600 O 1.375 25 residues pruned to eliminate duplicates 10 1.875 1.506 0.280 0.240 0.778 0.444 N 0.563 ? Z: 29 19.423 2.001 0.721 0.379 0.893 0.429 CB 1.359 29 residues pruned to eliminate duplicates Z: 6 3.229 1.594 0.881 0.639 0.800 0.600 CB 0.529 Z: 12 11.455 1.842 0.589 0.466 0.909 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 16 16.475 1.754 0.756 0.874 0.867 0.467 CB 1.159 16 residues pruned to eliminate duplicates Z: 63 36.029 2.151 0.511 0.535 0.903 0.548 CB 1.506 63 residues pruned to eliminate duplicates Z: 9 8.804 1.909 0.950 0.775 0.875 0.750 CB 0.750 Z: 19 19.201 1.700 0.677 0.918 1.000 1.000 CB 1.119 19 residues pruned to eliminate duplicates Z: 12 9.740 1.776 0.672 0.518 0.818 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 8.042 1.904 0.381 0.803 0.900 0.700 CB 0.824 11 residues pruned to eliminate duplicates Z: 13 12.654 1.722 0.724 0.680 0.917 0.583 CB 1.138 13 residues pruned to eliminate duplicates Z: 14 16.593 1.829 0.602 0.886 0.923 0.692 CB 1.228 14 residues pruned to eliminate duplicates Z: 15 8.747 1.867 0.322 0.354 0.857 0.429 CB 1.294 15 residues pruned to eliminate duplicates Z: 14 15.074 1.840 0.673 0.887 1.000 0.692 CB 0.979 14 residues pruned to eliminate duplicates Z: 7 5.024 1.713 0.680 0.642 0.667 0.500 CB 0.937 Z: 8 4.248 1.727 0.302 0.430 0.714 0.571 N 1.074 8 residues pruned to eliminate duplicates Z: 13 18.941 2.057 0.694 0.846 0.833 0.667 CB 1.400 13 residues pruned to eliminate duplicates Z: 9 4.170 1.582 0.575 0.231 0.750 0.125 CB 1.080 Z: 13 15.000 1.910 0.709 0.593 0.917 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 6 5.101 1.589 0.512 0.431 0.800 0.400 CB 1.274 Z: 12 3.727 1.762 0.156 0.176 0.727 0.273 CB 1.123 8 residues pruned to eliminate duplicates Z: 22 16.431 1.893 0.736 0.397 0.810 0.524 CB 1.502 22 residues pruned to eliminate duplicates Z: 13 8.559 1.731 0.691 0.537 0.750 0.583 CB 1.086 13 residues pruned to eliminate duplicates Z: 11 9.904 1.963 0.550 0.556 0.700 0.400 CB 1.393 11 residues pruned to eliminate duplicates Z: 6 2.600 1.353 0.476 0.768 0.800 0.600 CB 0.574 Z: 8 13.768 1.878 0.677 0.899 1.000 1.000 CB 1.181 8 residues pruned to eliminate duplicates Z: 12 12.768 1.970 0.487 0.719 0.818 0.818 CB 1.318 12 residues pruned to eliminate duplicates Z: 27 10.866 1.733 0.269 0.305 0.923 0.385 CB 1.304 30 residues pruned to eliminate duplicates Z: 9 15.118 1.899 0.644 0.656 1.000 0.875 CB 1.481 11 residues pruned to eliminate duplicates Z: 16 10.864 1.914 0.468 0.441 0.733 0.467 CB 1.446 19 residues pruned to eliminate duplicates Z: 10 10.575 1.934 0.537 0.492 0.889 0.222 CB 1.346 7 residues pruned to eliminate duplicates Z: 14 7.591 1.850 0.623 0.391 0.615 0.385 CB 1.279 14 residues pruned to eliminate duplicates 8 1.589 1.673 0.666 0.692 0.857 0.714 CB 0.211 ? Using tripeptides from previous cycle as seeds Z: 7 4.396 1.526 0.532 0.385 0.833 0.333 N 1.041 7 residues pruned to eliminate duplicates Z: 6 3.968 1.722 0.601 0.147 0.800 0.400 CA 1.244 6 residues pruned to eliminate duplicates Z: 14 12.118 2.021 0.534 0.339 0.846 0.538 CB 1.527 14 residues pruned to eliminate duplicates Z: 22 14.214 1.904 0.710 0.399 0.857 0.429 CB 1.236 22 residues pruned to eliminate duplicates Z: 24 11.126 1.931 0.602 0.344 0.739 0.478 CB 1.203 24 residues pruned to eliminate duplicates Z: 29 19.242 1.992 0.663 0.381 0.964 0.464 CB 1.293 29 residues pruned to eliminate duplicates Z: 43 17.705 1.934 0.618 0.337 0.857 0.476 CB 1.218 48 residues pruned to eliminate duplicates Z: 6 4.747 1.470 0.517 0.385 1.000 0.600 CA 1.076 6 residues pruned to eliminate duplicates Z: 40 15.629 1.917 0.468 0.395 0.821 0.410 CB 1.211 40 residues pruned to eliminate duplicates Z: 29 16.615 1.934 0.620 0.369 0.929 0.429 CB 1.242 29 residues pruned to eliminate duplicates Z: 29 21.292 2.016 0.720 0.450 0.929 0.536 CB 1.315 29 residues pruned to eliminate duplicates Z: 30 17.762 1.998 0.681 0.413 0.862 0.517 CB 1.248 30 residues pruned to eliminate duplicates Z: 15 14.094 2.026 0.843 0.446 0.786 0.500 CB 1.358 15 residues pruned to eliminate duplicates Z: 23 12.336 1.938 0.604 0.411 0.773 0.409 CB 1.202 23 residues pruned to eliminate duplicates Z: 18 14.628 1.927 0.955 0.509 0.706 0.529 CB 1.322 18 residues pruned to eliminate duplicates Z: 46 17.568 1.942 0.611 0.342 0.778 0.400 CB 1.279 54 residues pruned to eliminate duplicates Z: 6 10.827 1.828 1.101 0.565 0.800 0.400 CA 1.479 6 residues pruned to eliminate duplicates Z: 15 18.915 2.054 0.995 0.457 0.929 0.643 CB 1.388 15 residues pruned to eliminate duplicates Z: 30 22.204 1.990 0.856 0.461 0.862 0.448 CB 1.347 30 residues pruned to eliminate duplicates Z: 14 15.804 2.076 1.083 0.487 0.923 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 28 20.942 2.024 0.696 0.437 0.926 0.481 CB 1.353 28 residues pruned to eliminate duplicates Z: 47 23.866 1.999 0.631 0.416 0.870 0.478 CB 1.354 47 residues pruned to eliminate duplicates Z: 30 15.248 1.986 0.566 0.327 0.828 0.448 CB 1.331 30 residues pruned to eliminate duplicates Z: 29 18.159 2.013 0.688 0.368 0.893 0.536 CB 1.303 29 residues pruned to eliminate duplicates Z: 29 18.924 1.983 0.887 0.377 0.893 0.571 CB 1.220 29 residues pruned to eliminate duplicates Z: 38 17.290 1.978 0.673 0.317 0.811 0.459 CB 1.296 38 residues pruned to eliminate duplicates Z: 10 6.897 1.817 0.392 0.487 0.667 0.222 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 5.939 1.783 0.366 0.462 0.800 0.200 CB 1.002 11 residues pruned to eliminate duplicates Z: 10 3.975 1.705 0.100 0.381 0.778 0.333 CB 1.031 10 residues pruned to eliminate duplicates Z: 16 14.808 2.033 0.543 0.592 0.733 0.333 CB 1.522 16 residues pruned to eliminate duplicates Z: 13 10.670 2.140 0.446 0.493 0.750 0.250 CB 1.337 13 residues pruned to eliminate duplicates Z: 33 23.788 2.058 0.892 0.464 0.812 0.438 CB 1.379 33 residues pruned to eliminate duplicates Z: 17 17.048 2.018 0.741 0.597 0.812 0.312 CB 1.361 17 residues pruned to eliminate duplicates Z: 12 18.094 2.150 0.759 0.554 0.818 0.545 CB 1.674 12 residues pruned to eliminate duplicates Z: 12 11.579 2.134 0.584 0.508 0.727 0.545 CB 1.409 12 residues pruned to eliminate duplicates Z: 15 13.728 2.138 0.445 0.541 0.786 0.429 CB 1.452 15 residues pruned to eliminate duplicates Z: 32 22.542 2.048 0.749 0.490 0.839 0.452 CB 1.361 32 residues pruned to eliminate duplicates Z: 14 13.016 2.049 0.663 0.533 0.769 0.385 CB 1.333 14 residues pruned to eliminate duplicates Z: 15 14.532 1.985 0.528 0.657 0.857 0.357 CB 1.291 15 residues pruned to eliminate duplicates Z: 45 24.764 2.019 0.708 0.461 0.841 0.477 CB 1.341 46 residues pruned to eliminate duplicates Z: 13 26.657 1.943 0.993 0.785 1.000 0.583 CB 1.547 13 residues pruned to eliminate duplicates Z: 20 11.868 1.882 0.396 0.427 0.895 0.579 CB 1.250 20 residues pruned to eliminate duplicates Z: 10 14.039 1.986 0.471 0.688 1.000 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 21 18.565 1.989 0.705 0.462 0.900 0.550 CB 1.413 21 residues pruned to eliminate duplicates Z: 26 12.864 1.859 0.430 0.453 0.800 0.600 CB 1.270 26 residues pruned to eliminate duplicates Z: 16 12.732 1.917 0.416 0.473 0.867 0.733 CB 1.436 16 residues pruned to eliminate duplicates Z: 28 28.513 2.028 0.585 0.706 0.963 0.741 CB 1.470 28 residues pruned to eliminate duplicates Z: 18 10.650 1.816 0.363 0.402 0.882 0.588 CB 1.312 18 residues pruned to eliminate duplicates Z: 16 10.023 1.868 0.370 0.473 1.000 0.533 CB 1.039 16 residues pruned to eliminate duplicates Z: 16 14.592 1.945 0.457 0.533 1.000 0.600 CB 1.287 16 residues pruned to eliminate duplicates Z: 28 23.654 1.978 0.521 0.637 0.926 0.630 CB 1.438 28 residues pruned to eliminate duplicates Z: 32 26.215 2.000 0.599 0.653 0.935 0.581 CB 1.365 32 residues pruned to eliminate duplicates Z: 29 25.428 1.999 0.631 0.578 0.964 0.571 CB 1.418 29 residues pruned to eliminate duplicates Z: 55 29.125 1.978 0.603 0.563 0.870 0.556 CB 1.352 55 residues pruned to eliminate duplicates Z: 22 12.655 1.808 0.495 0.335 0.857 0.476 CB 1.428 22 residues pruned to eliminate duplicates Z: 15 28.375 1.934 1.057 0.890 0.929 0.714 CB 1.477 15 residues pruned to eliminate duplicates Z: 19 14.341 2.003 0.363 0.498 0.833 0.556 CB 1.488 19 residues pruned to eliminate duplicates Z: 33 21.660 1.941 0.531 0.616 0.875 0.625 CB 1.319 33 residues pruned to eliminate duplicates Z: 28 25.211 2.024 0.508 0.665 0.926 0.704 CB 1.473 28 residues pruned to eliminate duplicates Z: 29 20.842 1.975 0.634 0.606 0.893 0.571 CB 1.235 29 residues pruned to eliminate duplicates Z: 28 24.789 1.974 0.601 0.655 0.926 0.593 CB 1.412 28 residues pruned to eliminate duplicates Z: 17 19.510 1.989 0.645 0.744 0.875 0.500 CB 1.370 17 residues pruned to eliminate duplicates Z: 27 20.489 2.006 0.550 0.655 0.846 0.654 CB 1.323 27 residues pruned to eliminate duplicates Z: 24 14.612 1.910 0.479 0.588 0.783 0.522 CB 1.267 24 residues pruned to eliminate duplicates Z: 29 22.232 1.998 0.533 0.638 0.857 0.643 CB 1.405 29 residues pruned to eliminate duplicates Z: 37 26.231 1.992 0.609 0.645 0.944 0.611 CB 1.261 37 residues pruned to eliminate duplicates Z: 100 47.143 2.103 0.632 0.587 0.879 0.626 CB 1.445 101 residues pruned to eliminate duplicates Z: 15 20.551 1.993 0.782 0.792 0.929 0.571 CB 1.289 15 residues pruned to eliminate duplicates Z: 39 20.866 1.984 0.560 0.531 0.842 0.526 CB 1.260 39 residues pruned to eliminate duplicates Z: 40 21.339 1.977 0.484 0.483 0.872 0.513 CB 1.359 40 residues pruned to eliminate duplicates Z: 14 10.338 1.901 0.366 0.460 0.769 0.385 CB 1.497 14 residues pruned to eliminate duplicates Z: 37 26.550 2.021 0.512 0.614 0.917 0.667 CB 1.419 37 residues pruned to eliminate duplicates Z: 13 26.201 1.953 1.089 0.780 1.000 0.583 CB 1.448 13 residues pruned to eliminate duplicates Z: 92 51.177 2.145 0.684 0.642 0.890 0.615 CB 1.461 92 residues pruned to eliminate duplicates Z: 95 46.223 2.103 0.586 0.566 0.904 0.574 CB 1.484 95 residues pruned to eliminate duplicates Z: 30 24.660 2.054 0.711 0.547 0.862 0.621 CB 1.444 30 residues pruned to eliminate duplicates Z: 65 48.147 2.209 0.776 0.658 0.859 0.625 CB 1.542 65 residues pruned to eliminate duplicates Z: 47 25.227 1.954 0.644 0.529 0.870 0.609 CB 1.294 47 residues pruned to eliminate duplicates Z: 12 24.417 1.976 0.986 0.859 1.000 0.545 CB 1.380 12 residues pruned to eliminate duplicates Z: 75 39.781 2.124 0.646 0.557 0.851 0.595 CB 1.470 75 residues pruned to eliminate duplicates Z: 63 26.485 1.915 0.478 0.456 0.855 0.452 CB 1.454 63 residues pruned to eliminate duplicates Z: 71 20.448 2.006 0.424 0.447 0.700 0.414 CB 1.290 71 residues pruned to eliminate duplicates Z: 105 50.982 2.104 0.677 0.605 0.904 0.548 CB 1.418 105 residues pruned to eliminate duplicates Z: 57 33.894 2.042 0.708 0.595 0.893 0.500 CB 1.328 58 residues pruned to eliminate duplicates Z: 6 5.812 1.794 0.125 0.410 1.000 0.600 CB 1.416 Z: 10 18.728 2.052 1.011 0.500 0.889 0.667 N 1.703 10 residues pruned to eliminate duplicates Z: 91 34.215 2.020 0.660 0.466 0.833 0.456 CB 1.337 97 residues pruned to eliminate duplicates Z: 59 37.492 2.101 0.733 0.512 0.897 0.552 CB 1.491 59 residues pruned to eliminate duplicates Z: 100 45.292 2.116 0.613 0.573 0.859 0.576 CB 1.447 100 residues pruned to eliminate duplicates Z: 102 53.909 2.132 0.729 0.617 0.891 0.525 CB 1.462 102 residues pruned to eliminate duplicates Z: 49 32.306 2.129 0.712 0.587 0.854 0.646 CB 1.378 49 residues pruned to eliminate duplicates Z: 49 33.805 2.112 0.596 0.582 0.917 0.708 CB 1.460 49 residues pruned to eliminate duplicates Z: 83 49.347 2.148 0.696 0.603 0.902 0.573 CB 1.502 83 residues pruned to eliminate duplicates Z: 88 57.495 2.160 0.829 0.646 0.908 0.575 CB 1.500 88 residues pruned to eliminate duplicates Z: 101 53.440 2.092 0.681 0.629 0.890 0.580 CB 1.513 101 residues pruned to eliminate duplicates Z: 73 39.294 2.041 0.675 0.586 0.889 0.556 CB 1.403 73 residues pruned to eliminate duplicates Z: 92 46.415 2.118 0.619 0.557 0.868 0.505 CB 1.547 92 residues pruned to eliminate duplicates Z: 52 39.227 2.237 0.570 0.629 0.843 0.569 CB 1.644 52 residues pruned to eliminate duplicates Z: 64 31.425 2.057 0.584 0.528 0.825 0.508 CB 1.432 64 residues pruned to eliminate duplicates Z: 83 45.244 2.134 0.696 0.554 0.878 0.512 CB 1.492 83 residues pruned to eliminate duplicates Z: 60 35.056 2.139 0.561 0.520 0.898 0.559 CB 1.492 60 residues pruned to eliminate duplicates Z: 82 50.125 2.161 0.724 0.609 0.889 0.667 CB 1.517 82 residues pruned to eliminate duplicates Z: 82 49.284 2.150 0.710 0.593 0.889 0.580 CB 1.533 82 residues pruned to eliminate duplicates Z: 57 44.047 2.215 0.704 0.631 0.893 0.554 CB 1.544 57 residues pruned to eliminate duplicates Z: 92 45.846 2.151 0.599 0.605 0.857 0.527 CB 1.475 92 residues pruned to eliminate duplicates Z: 66 42.020 2.099 0.739 0.525 0.923 0.492 CB 1.509 66 residues pruned to eliminate duplicates Z: 75 37.180 2.128 0.616 0.554 0.838 0.595 CB 1.423 75 residues pruned to eliminate duplicates Z: 82 44.195 2.117 0.611 0.586 0.901 0.543 CB 1.470 82 residues pruned to eliminate duplicates Z: 63 43.183 2.166 0.636 0.611 0.919 0.581 CB 1.516 63 residues pruned to eliminate duplicates Z: 102 51.249 2.084 0.684 0.576 0.911 0.564 CB 1.483 102 residues pruned to eliminate duplicates Z: 108 52.318 2.090 0.649 0.596 0.888 0.645 CB 1.509 108 residues pruned to eliminate duplicates Z: 98 56.021 2.156 0.671 0.633 0.918 0.660 CB 1.519 98 residues pruned to eliminate duplicates Z: 78 38.169 2.112 0.649 0.560 0.857 0.597 CB 1.374 78 residues pruned to eliminate duplicates Z: 26 32.288 2.260 0.867 0.626 0.840 0.600 CB 1.618 26 residues pruned to eliminate duplicates Z: 26 35.387 2.208 0.850 0.642 0.880 0.560 N 1.724 26 residues pruned to eliminate duplicates Z: 24 27.207 2.152 0.781 0.655 0.870 0.609 CB 1.475 24 residues pruned to eliminate duplicates Z: 30 25.683 2.118 0.683 0.581 0.897 0.621 CB 1.380 30 residues pruned to eliminate duplicates Z: 28 29.919 2.228 0.685 0.558 0.926 0.593 CB 1.565 28 residues pruned to eliminate duplicates Z: 75 56.151 2.158 0.889 0.605 0.905 0.622 CB 1.601 75 residues pruned to eliminate duplicates Z: 91 41.941 2.045 0.737 0.538 0.844 0.544 CB 1.419 91 residues pruned to eliminate duplicates Z: 83 50.194 2.153 0.697 0.574 0.902 0.634 CB 1.565 83 residues pruned to eliminate duplicates Z: 39 37.620 2.230 0.686 0.610 0.947 0.658 CB 1.544 39 residues pruned to eliminate duplicates Z: 70 49.675 2.185 0.799 0.631 0.884 0.609 CB 1.522 70 residues pruned to eliminate duplicates Z: 101 55.837 2.143 0.733 0.602 0.920 0.620 CB 1.484 101 residues pruned to eliminate duplicates Z: 50 46.344 2.268 0.647 0.655 0.918 0.653 CB 1.671 50 residues pruned to eliminate duplicates Z: 80 48.520 2.138 0.742 0.565 0.886 0.608 CB 1.552 80 residues pruned to eliminate duplicates Z: 50 48.937 2.262 0.718 0.649 0.959 0.653 CB 1.633 50 residues pruned to eliminate duplicates Z: 99 51.647 2.132 0.691 0.615 0.888 0.633 CB 1.462 99 residues pruned to eliminate duplicates Z: 89 53.092 2.151 0.746 0.640 0.898 0.636 CB 1.472 89 residues pruned to eliminate duplicates Z: 31 32.573 2.150 0.750 0.636 0.933 0.600 CB 1.491 31 residues pruned to eliminate duplicates Z: 83 43.862 2.151 0.726 0.573 0.854 0.598 CB 1.424 83 residues pruned to eliminate duplicates Z: 77 50.509 2.172 0.696 0.633 0.921 0.605 CB 1.507 77 residues pruned to eliminate duplicates Z: 34 24.977 2.144 0.664 0.542 0.848 0.333 CB 1.378 34 residues pruned to eliminate duplicates Z: 111 51.769 2.114 0.669 0.589 0.909 0.609 CB 1.414 111 residues pruned to eliminate duplicates Z: 60 47.873 2.214 0.761 0.616 0.966 0.695 CB 1.483 60 residues pruned to eliminate duplicates Z: 37 27.957 2.140 0.739 0.528 0.861 0.611 CB 1.414 37 residues pruned to eliminate duplicates Z: 11 8.852 1.985 0.388 0.583 1.000 0.600 CB 0.938 Z: 8 5.327 1.399 0.326 0.423 1.000 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 3.975 1.775 0.283 0.379 0.875 0.375 CB 0.802 9 residues pruned to eliminate duplicates Z: 8 3.264 1.829 -0.065 0.425 0.714 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 19 20.328 2.163 0.438 0.607 0.944 0.722 CB 1.474 19 residues pruned to eliminate duplicates Z: 20 22.679 2.108 0.639 0.553 0.895 0.474 CB 1.598 21 residues pruned to eliminate duplicates Z: 16 15.633 2.073 0.525 0.617 0.800 0.600 CB 1.429 16 residues pruned to eliminate duplicates Z: 15 21.360 2.237 0.668 0.585 0.857 0.357 CB 1.645 15 residues pruned to eliminate duplicates Z: 21 16.850 2.097 0.317 0.591 0.850 0.600 CB 1.472 21 residues pruned to eliminate duplicates Z: 21 17.414 2.080 0.439 0.484 0.850 0.550 CB 1.556 21 residues pruned to eliminate duplicates Z: 19 25.861 2.142 0.589 0.643 1.000 0.667 CB 1.566 19 residues pruned to eliminate duplicates Z: 21 20.586 2.115 0.726 0.559 0.850 0.550 CB 1.400 21 residues pruned to eliminate duplicates Z: 20 17.440 2.150 0.346 0.517 0.842 0.632 CB 1.614 20 residues pruned to eliminate duplicates Z: 20 21.327 2.135 0.563 0.609 0.842 0.474 CB 1.570 20 residues pruned to eliminate duplicates Z: 47 20.877 1.953 0.496 0.479 0.826 0.565 CB 1.303 47 residues pruned to eliminate duplicates Z: 19 17.482 2.134 0.376 0.551 0.833 0.611 CB 1.602 19 residues pruned to eliminate duplicates Z: 13 19.598 2.320 0.433 0.701 0.833 0.583 CB 1.700 13 residues pruned to eliminate duplicates Z: 23 16.299 2.072 0.326 0.506 0.909 0.409 CB 1.383 22 residues pruned to eliminate duplicates Z: 6 3.956 1.524 0.497 0.283 0.800 0.400 O 1.238 6 residues pruned to eliminate duplicates Z: 14 7.195 1.814 0.459 0.207 0.846 0.385 CB 1.259 14 residues pruned to eliminate duplicates Z: 11 8.670 1.870 0.875 0.240 0.900 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 41 23.062 2.003 0.651 0.491 0.925 0.525 CB 1.203 41 residues pruned to eliminate duplicates Z: 18 11.581 1.893 0.408 0.465 0.824 0.588 CB 1.326 18 residues pruned to eliminate duplicates Z: 20 10.622 1.944 0.411 0.404 0.895 0.421 CB 1.099 20 residues pruned to eliminate duplicates Z: 19 10.848 1.899 0.479 0.407 0.833 0.444 CB 1.205 19 residues pruned to eliminate duplicates Z: 45 22.017 1.945 0.558 0.474 0.864 0.500 CB 1.303 45 residues pruned to eliminate duplicates Z: 29 11.110 1.944 0.508 0.381 0.714 0.464 CB 1.138 33 residues pruned to eliminate duplicates Z: 11 10.151 1.884 0.422 0.746 0.800 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 24 11.729 1.878 0.543 0.415 0.739 0.565 CB 1.248 24 residues pruned to eliminate duplicates Z: 8 12.597 2.075 0.507 0.837 0.857 0.429 CB 1.329 8 residues pruned to eliminate duplicates Z: 35 12.906 1.860 0.445 0.437 0.794 0.471 CB 1.107 35 residues pruned to eliminate duplicates Z: 20 17.657 2.012 0.400 0.624 0.947 0.579 CB 1.350 20 residues pruned to eliminate duplicates Z: 24 13.731 1.908 0.251 0.497 0.870 0.565 CB 1.383 24 residues pruned to eliminate duplicates Z: 31 13.036 1.854 0.468 0.343 0.833 0.400 CB 1.245 31 residues pruned to eliminate duplicates Z: 20 11.876 2.001 0.214 0.574 0.842 0.632 CB 1.240 20 residues pruned to eliminate duplicates Z: 20 12.216 2.021 0.407 0.563 0.737 0.474 CB 1.259 20 residues pruned to eliminate duplicates Z: 14 5.309 1.869 0.018 0.294 0.769 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 11 6.258 1.903 0.192 0.384 0.800 0.500 CB 1.234 11 residues pruned to eliminate duplicates Z: 20 7.416 1.873 0.059 0.423 0.737 0.526 CB 1.261 20 residues pruned to eliminate duplicates Z: 15 8.271 1.851 0.351 0.306 0.857 0.500 CB 1.280 15 residues pruned to eliminate duplicates Z: 18 11.070 1.957 0.182 0.502 0.882 0.765 CB 1.312 18 residues pruned to eliminate duplicates Z: 13 4.806 1.784 0.240 0.200 0.917 0.333 CB 0.976 13 residues pruned to eliminate duplicates Z: 16 9.341 1.886 0.379 0.256 1.000 0.600 CB 1.227 16 residues pruned to eliminate duplicates Z: 13 7.539 1.918 0.311 0.286 0.833 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 31 12.276 1.883 0.355 0.289 0.867 0.567 CB 1.285 31 residues pruned to eliminate duplicates Z: 26 10.488 1.852 0.276 0.345 0.920 0.480 CB 1.142 26 residues pruned to eliminate duplicates Z: 7 2.913 1.583 0.341 0.242 1.000 0.167 CB 0.755 7 residues pruned to eliminate duplicates Z: 33 10.600 1.688 0.411 0.313 0.875 0.375 CB 1.105 35 residues pruned to eliminate duplicates Z: 21 13.001 1.633 0.583 0.797 0.900 0.500 CB 0.963 21 residues pruned to eliminate duplicates Z: 9 7.007 1.505 0.780 0.540 0.875 0.250 N 1.016 9 residues pruned to eliminate duplicates Z: 16 7.213 1.613 0.631 0.392 0.867 0.400 CB 0.915 16 residues pruned to eliminate duplicates Z: 7 10.602 1.746 0.715 0.725 1.000 0.667 N 1.180 7 residues pruned to eliminate duplicates Z: 15 8.974 1.714 0.596 0.469 0.929 0.571 CB 0.975 15 residues pruned to eliminate duplicates Z: 24 15.182 1.665 0.710 0.646 0.913 0.391 CB 1.063 24 residues pruned to eliminate duplicates Z: 21 11.867 1.748 0.617 0.636 0.750 0.400 CB 1.102 21 residues pruned to eliminate duplicates Z: 12 10.505 1.755 0.542 0.567 0.909 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 14 9.784 1.761 0.497 0.442 0.923 0.308 CB 1.184 14 residues pruned to eliminate duplicates Z: 15 14.133 1.834 0.676 0.743 0.786 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 14 11.730 1.848 0.544 0.606 0.769 0.615 CB 1.340 14 residues pruned to eliminate duplicates Z: 16 14.788 1.779 0.744 0.745 0.800 0.333 CB 1.236 16 residues pruned to eliminate duplicates Z: 26 13.208 1.667 0.818 0.630 0.760 0.360 CB 1.014 26 residues pruned to eliminate duplicates Z: 9 15.012 1.986 0.972 0.620 0.875 0.875 CB 1.382 9 residues pruned to eliminate duplicates Z: 13 14.589 1.854 0.680 0.694 0.833 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 15 16.155 1.748 0.705 0.768 0.929 0.714 CB 1.230 15 residues pruned to eliminate duplicates Z: 20 18.819 1.720 0.772 0.838 0.947 0.684 CB 1.117 20 residues pruned to eliminate duplicates Z: 18 18.293 1.732 0.993 0.766 0.824 0.706 CB 1.233 18 residues pruned to eliminate duplicates Z: 20 8.005 1.767 0.588 0.402 0.684 0.421 CB 1.061 20 residues pruned to eliminate duplicates Z: 6 5.889 1.784 0.377 0.671 0.600 0.400 CB 1.526 6 residues pruned to eliminate duplicates Z: 6 7.369 1.562 0.499 0.585 1.000 0.600 CB 1.296 6 residues pruned to eliminate duplicates Z: 6 3.920 1.469 0.598 0.541 0.800 0.200 CB 0.897 6 residues pruned to eliminate duplicates Z: 11 7.640 1.697 0.132 0.463 0.900 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 13 7.615 1.712 0.180 0.497 0.917 0.417 CB 1.190 10 residues pruned to eliminate duplicates Z: 7 5.368 1.400 0.877 0.529 0.833 0.000 CB 0.972 9 residues pruned to eliminate duplicates Z: 6 2.443 1.629 0.170 0.311 0.800 0.400 CB 0.883 Z: 6 4.887 1.832 0.446 0.280 0.800 0.600 CB 1.323 5 residues pruned to eliminate duplicates Z: 18 15.982 1.734 0.356 0.788 0.882 0.824 CB 1.451 18 residues pruned to eliminate duplicates Z: 9 11.030 1.752 0.451 0.648 0.875 0.750 O 1.527 9 residues pruned to eliminate duplicates Z: 14 10.908 1.667 0.472 0.552 0.846 0.538 O 1.386 13 residues pruned to eliminate duplicates Z: 14 14.865 1.828 0.171 0.918 1.000 0.923 CB 1.358 14 residues pruned to eliminate duplicates Z: 20 16.477 1.773 0.347 0.748 0.947 0.737 CB 1.338 17 residues pruned to eliminate duplicates Z: 14 18.879 1.810 0.716 0.915 1.000 0.846 CB 1.192 14 residues pruned to eliminate duplicates Z: 22 11.245 1.713 0.435 0.629 0.857 0.571 CB 1.032 22 residues pruned to eliminate duplicates Z: 30 17.649 1.791 0.562 0.583 0.862 0.621 CB 1.255 29 residues pruned to eliminate duplicates Z: 14 15.766 1.840 0.610 0.900 0.923 0.769 CB 1.143 14 residues pruned to eliminate duplicates Z: 18 14.547 1.814 0.553 0.729 0.824 0.706 CB 1.237 18 residues pruned to eliminate duplicates Z: 30 20.484 1.878 0.611 0.584 0.862 0.586 CB 1.346 29 residues pruned to eliminate duplicates Z: 13 18.154 1.858 0.610 0.896 1.000 0.833 CB 1.255 13 residues pruned to eliminate duplicates Z: 26 15.461 1.867 0.462 0.525 0.840 0.640 CB 1.316 26 residues pruned to eliminate duplicates Z: 24 13.133 1.719 0.405 0.546 0.783 0.565 CB 1.385 24 residues pruned to eliminate duplicates Z: 15 8.014 1.781 0.319 0.706 0.857 0.643 CB 0.882 15 residues pruned to eliminate duplicates Z: 15 18.770 1.863 0.608 0.928 0.929 0.571 CB 1.263 15 residues pruned to eliminate duplicates Z: 12 11.392 1.938 0.662 0.386 0.818 0.455 CB 1.471 12 residues pruned to eliminate duplicates Z: 18 13.699 1.846 0.665 0.458 0.882 0.647 CB 1.280 18 residues pruned to eliminate duplicates Z: 7 3.458 1.307 0.625 0.456 1.000 0.500 CB 0.695 7 residues pruned to eliminate duplicates Z: 28 19.089 1.902 0.519 0.590 0.852 0.593 CB 1.369 29 residues pruned to eliminate duplicates Z: 6 7.115 1.656 0.230 0.843 1.000 0.800 CB 1.163 Z: 6 8.547 1.658 0.422 0.843 1.000 0.800 CB 1.207 6 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 6 B: 46 C: 99 D: 10 E: 83 F: 44 CC for partial structure against native data = 36.16 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.769, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.896, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.908, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.917, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.917, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.919, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.918, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.917, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.915, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1454 peaks > 0.5 sigma used to seed fragment search Space for about 649 unique residues taking solvent into account 332 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 35.638 2.092 0.759 0.919 0.944 0.944 CA 1.703 B: 18 30.115 2.096 0.575 0.927 1.000 0.941 CA 1.550 18 residues pruned to eliminate duplicates C: 13 22.891 1.962 1.106 0.724 0.833 0.583 CB 1.568 D: 19 33.331 2.066 0.706 0.929 0.944 0.889 CA 1.652 19 residues pruned to eliminate duplicates E: 61 44.005 2.190 0.614 0.622 0.933 0.650 CB 1.535 19 residues pruned to eliminate duplicates F: 19 41.455 2.073 0.966 0.929 1.000 0.944 CA 1.678 27 residues pruned to eliminate duplicates G: 18 40.259 2.152 1.015 0.936 1.000 0.941 CA 1.568 19 residues pruned to eliminate duplicates H: 12 7.637 1.721 0.532 0.771 0.727 0.545 CB 0.945 I: 12 21.135 2.096 0.663 0.770 0.909 0.727 CB 1.584 J: 19 36.462 2.075 0.807 0.917 1.000 0.944 CA 1.617 19 residues pruned to eliminate duplicates K: 13 22.690 1.963 0.772 0.725 0.917 0.667 CB 1.677 13 residues pruned to eliminate duplicates L: 108 51.587 2.100 0.724 0.566 0.925 0.570 CB 1.396 63 residues pruned to eliminate duplicates M: 19 40.114 2.085 0.882 0.908 1.000 0.833 CA 1.711 19 residues pruned to eliminate duplicates N: 13 15.114 2.254 0.209 0.701 0.917 0.667 CB 1.454 13 residues pruned to eliminate duplicates O: 19 44.053 2.094 1.008 0.935 1.000 0.889 CA 1.720 19 residues pruned to eliminate duplicates P: 82 44.001 2.137 0.657 0.591 0.864 0.494 CB 1.465 82 residues pruned to eliminate duplicates Q: 16 27.602 1.945 0.707 0.871 1.000 0.867 CB 1.567 16 residues pruned to eliminate duplicates R: 15 19.990 1.964 0.472 0.817 1.000 0.643 CB 1.404 12 residues pruned to eliminate duplicates S: 15 19.597 2.112 0.728 0.740 0.786 0.571 CB 1.473 15 residues pruned to eliminate duplicates T: 19 45.132 2.060 1.136 0.904 1.000 0.556 CA 1.722 19 residues pruned to eliminate duplicates U: 13 20.705 2.000 0.372 0.897 1.000 0.833 CB 1.560 13 residues pruned to eliminate duplicates V: 15 16.827 1.767 0.852 0.775 0.929 0.571 CB 1.160 12 residues pruned to eliminate duplicates W: 19 37.108 2.087 0.816 0.945 1.000 0.889 CA 1.598 19 residues pruned to eliminate duplicates X: 6 5.250 1.801 0.517 0.297 0.800 0.400 N 1.348 Y: 11 13.771 1.746 0.712 0.810 0.900 0.700 CB 1.236 11 residues pruned to eliminate duplicates Z: 11 16.361 1.778 0.721 0.740 0.900 0.800 O 1.515 11 residues pruned to eliminate duplicates Z: 17 14.682 1.988 0.464 0.721 0.812 0.562 CB 1.271 17 residues pruned to eliminate duplicates Z: 13 21.550 2.138 0.446 0.845 0.917 0.667 CB 1.632 14 residues pruned to eliminate duplicates Z: 19 38.342 2.065 0.839 0.929 1.000 1.000 CA 1.665 19 residues pruned to eliminate duplicates Z: 12 19.732 2.306 0.654 0.728 0.818 0.636 CB 1.553 12 residues pruned to eliminate duplicates Z: 19 41.043 2.093 0.934 0.922 1.000 0.944 CA 1.681 19 residues pruned to eliminate duplicates Z: 33 27.764 2.169 0.791 0.598 0.844 0.625 CB 1.364 33 residues pruned to eliminate duplicates Z: 12 10.196 1.921 0.446 0.706 0.818 0.727 CB 1.122 Z: 11 18.008 2.078 0.381 0.908 1.000 0.900 CB 1.410 11 residues pruned to eliminate duplicates Z: 11 21.695 2.104 0.639 0.925 1.000 0.900 CB 1.396 11 residues pruned to eliminate duplicates Z: 13 13.502 1.750 0.412 0.869 0.917 0.833 CB 1.257 Z: 19 29.995 2.040 0.542 0.935 1.000 0.944 CA 1.567 19 residues pruned to eliminate duplicates Z: 7 8.402 2.097 -0.029 0.670 1.000 0.500 CB 1.440 Z: 10 24.234 2.199 0.739 0.899 1.000 0.889 CB 1.511 10 residues pruned to eliminate duplicates Z: 12 12.119 1.929 0.375 0.464 0.909 0.636 CB 1.572 Z: 11 16.770 1.947 0.842 0.850 1.000 0.800 CB 1.095 11 residues pruned to eliminate duplicates Z: 16 18.218 1.681 0.875 0.853 0.933 0.800 CB 1.182 16 residues pruned to eliminate duplicates Z: 15 16.934 1.854 0.326 0.918 1.000 0.929 CB 1.298 13 residues pruned to eliminate duplicates Z: 11 4.033 1.758 0.465 0.400 0.600 0.200 CB 0.918 Z: 17 25.144 2.148 0.887 0.761 0.938 0.625 CB 1.312 17 residues pruned to eliminate duplicates Z: 14 18.405 1.821 0.567 0.874 1.000 0.846 CB 1.302 15 residues pruned to eliminate duplicates Z: 10 11.347 1.893 0.556 0.768 0.889 0.667 CB 1.140 12 residues pruned to eliminate duplicates Z: 10 11.514 1.992 0.523 0.529 0.889 0.556 CA 1.383 10 residues pruned to eliminate duplicates Z: 10 17.372 2.135 0.669 0.750 0.889 0.667 CB 1.462 11 residues pruned to eliminate duplicates Z: 31 14.600 2.004 0.594 0.396 0.833 0.500 CB 1.117 Z: 11 28.090 2.002 1.056 0.788 1.000 0.700 CB 1.676 10 residues pruned to eliminate duplicates Z: 14 18.247 1.951 0.458 0.886 0.846 0.462 CB 1.516 14 residues pruned to eliminate duplicates Z: 18 44.701 2.169 1.079 0.917 1.000 0.765 CB 1.697 18 residues pruned to eliminate duplicates Z: 8 5.811 1.428 0.922 0.506 0.857 0.286 CA 0.928 8 residues pruned to eliminate duplicates Z: 15 28.075 2.027 0.678 0.892 1.000 0.643 CB 1.584 15 residues pruned to eliminate duplicates Z: 17 19.149 2.071 0.791 0.791 0.750 0.625 CB 1.333 17 residues pruned to eliminate duplicates Z: 10 20.382 1.733 1.094 0.775 1.000 0.556 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 6.513 1.743 0.596 0.869 1.000 0.750 CB 0.604 9 residues pruned to eliminate duplicates Z: 9 8.112 1.917 0.736 0.478 0.750 0.500 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 15.033 1.987 0.873 0.600 0.857 0.571 N 1.620 8 residues pruned to eliminate duplicates Z: 15 12.736 2.039 0.223 0.531 1.000 0.786 CB 1.324 15 residues pruned to eliminate duplicates Z: 19 36.514 2.047 0.965 0.900 0.944 0.778 CA 1.618 19 residues pruned to eliminate duplicates Z: 10 21.760 2.252 0.897 0.652 0.889 0.556 CB 1.658 10 residues pruned to eliminate duplicates Z: 8 13.310 2.105 0.561 0.861 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 11 20.544 1.995 0.887 0.879 0.900 0.800 CB 1.391 11 residues pruned to eliminate duplicates Z: 8 13.271 2.001 0.692 0.868 0.857 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 27 23.137 2.073 0.574 0.583 0.962 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 12 24.966 2.081 0.961 0.896 1.000 0.727 CB 1.321 12 residues pruned to eliminate duplicates Z: 13 4.401 1.893 0.354 0.188 0.667 0.417 CB 1.081 Z: 18 11.477 1.913 0.563 0.283 0.765 0.471 CB 1.555 18 residues pruned to eliminate duplicates Z: 6 3.430 1.643 0.410 0.380 0.800 0.400 CB 0.941 Z: 12 14.274 2.017 0.826 0.439 0.909 0.455 CB 1.369 12 residues pruned to eliminate duplicates Z: 10 21.605 2.059 0.889 0.895 1.000 0.667 CB 1.327 10 residues pruned to eliminate duplicates Z: 19 33.766 2.069 0.678 0.908 1.000 1.000 CA 1.628 19 residues pruned to eliminate duplicates Z: 17 16.717 1.778 0.634 0.800 0.750 0.500 CB 1.475 17 residues pruned to eliminate duplicates Z: 9 5.358 1.912 0.353 0.345 0.750 0.500 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 20.234 1.747 0.584 0.875 1.000 0.846 O 1.475 15 residues pruned to eliminate duplicates Z: 34 18.929 1.916 0.496 0.549 0.909 0.485 CB 1.205 34 residues pruned to eliminate duplicates Z: 7 10.123 1.896 0.560 0.526 0.833 0.500 CB 1.635 7 residues pruned to eliminate duplicates Z: 16 28.578 1.964 0.809 0.841 1.000 0.733 CB 1.549 16 residues pruned to eliminate duplicates Z: 15 19.041 1.768 0.765 0.850 0.929 0.714 CB 1.301 15 residues pruned to eliminate duplicates Z: 9 10.515 1.973 0.648 0.724 0.750 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 15 22.552 1.918 0.555 0.856 0.929 0.786 O 1.605 15 residues pruned to eliminate duplicates Z: 20 11.327 1.823 0.392 0.449 0.947 0.684 CB 1.139 20 residues pruned to eliminate duplicates Z: 10 26.963 2.196 0.910 0.768 1.000 0.778 CB 1.690 10 residues pruned to eliminate duplicates Z: 10 19.607 2.211 0.680 0.907 0.889 0.889 CB 1.407 10 residues pruned to eliminate duplicates Z: 8 8.022 1.767 0.521 0.445 1.000 0.286 CB 1.194 Z: 11 26.673 1.872 0.875 0.909 1.000 0.800 CB 1.706 11 residues pruned to eliminate duplicates Z: 9 8.569 1.711 0.487 0.437 0.875 0.625 CB 1.454 6 residues pruned to eliminate duplicates Z: 29 12.896 1.976 0.364 0.406 0.821 0.464 CB 1.215 21 residues pruned to eliminate duplicates Z: 16 12.769 1.722 0.515 0.920 0.933 0.933 CB 0.954 10 residues pruned to eliminate duplicates Z: 14 14.954 1.865 0.386 0.890 0.923 0.846 CB 1.250 14 residues pruned to eliminate duplicates Z: 7 8.192 1.666 0.529 0.636 0.833 0.500 CB 1.387 7 residues pruned to eliminate duplicates Z: 8 4.586 1.418 0.504 0.415 0.857 0.571 CA 1.036 Z: 17 10.829 1.825 0.432 0.503 0.875 0.562 CB 1.181 12 residues pruned to eliminate duplicates Z: 16 29.882 1.957 0.786 0.860 1.000 0.733 CB 1.623 16 residues pruned to eliminate duplicates Z: 22 13.673 1.949 0.501 0.489 0.762 0.667 CB 1.354 22 residues pruned to eliminate duplicates Z: 6 2.389 1.652 0.365 0.597 0.800 0.400 CB 0.540 Z: 11 9.708 1.876 0.306 0.483 0.900 0.600 N 1.416 11 residues pruned to eliminate duplicates Z: 23 8.083 1.663 0.615 0.455 0.727 0.455 CB 0.924 4 residues pruned to eliminate duplicates Z: 12 25.968 2.246 0.579 0.878 1.000 0.545 CB 1.602 12 residues pruned to eliminate duplicates Z: 14 19.290 1.751 0.815 0.858 1.000 0.846 CB 1.240 14 residues pruned to eliminate duplicates Z: 11 12.068 1.836 0.755 0.875 1.000 0.800 CB 0.861 12 residues pruned to eliminate duplicates Z: 15 5.209 1.638 0.195 0.293 0.857 0.429 CB 1.047 Z: 13 27.194 2.178 0.629 0.846 1.000 0.583 CB 1.644 13 residues pruned to eliminate duplicates Z: 8 5.166 1.947 0.524 0.445 0.857 0.571 CB 0.812 Z: 9 4.620 1.867 0.252 0.353 0.625 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 33 19.690 2.019 0.727 0.422 0.781 0.438 CB 1.385 33 residues pruned to eliminate duplicates Z: 10 19.045 2.073 0.696 0.899 1.000 0.889 CB 1.291 10 residues pruned to eliminate duplicates Z: 14 16.594 2.156 0.422 0.752 0.769 0.538 CB 1.559 14 residues pruned to eliminate duplicates Z: 35 27.814 2.110 0.554 0.560 0.912 0.588 CB 1.504 35 residues pruned to eliminate duplicates Z: 9 2.591 1.734 0.401 0.364 0.625 0.625 CB 0.698 9 residues pruned to eliminate duplicates Z: 14 8.607 1.976 0.475 0.334 0.769 0.538 CB 1.276 14 residues pruned to eliminate duplicates Z: 8 11.581 2.101 0.824 0.623 0.857 0.286 CB 1.186 8 residues pruned to eliminate duplicates Z: 19 39.287 2.077 0.921 0.904 1.000 0.833 CA 1.653 19 residues pruned to eliminate duplicates Z: 10 19.117 1.883 0.852 0.742 0.889 0.333 CA 1.655 10 residues pruned to eliminate duplicates Z: 8 3.382 1.596 0.394 0.308 0.571 0.429 C 1.245 Z: 9 10.861 1.970 0.846 0.344 1.000 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 15 8.357 1.727 0.309 0.359 0.786 0.429 CA 1.464 15 residues pruned to eliminate duplicates Z: 8 13.139 1.975 0.377 0.664 1.000 0.857 O 1.569 7 residues pruned to eliminate duplicates Z: 9 16.645 2.140 0.491 0.881 1.000 0.875 CB 1.335 9 residues pruned to eliminate duplicates Z: 40 18.567 1.793 0.466 0.531 0.872 0.744 CB 1.258 48 residues pruned to eliminate duplicates Z: 19 42.200 2.056 1.091 0.916 1.000 0.778 CB 1.634 19 residues pruned to eliminate duplicates Z: 28 13.262 1.993 0.455 0.371 0.852 0.444 CB 1.187 27 residues pruned to eliminate duplicates Z: 12 23.119 2.070 0.795 0.777 1.000 0.727 CB 1.469 12 residues pruned to eliminate duplicates Z: 12 14.857 1.862 0.207 0.926 1.000 1.000 CB 1.398 12 residues pruned to eliminate duplicates Z: 8 12.917 2.096 0.469 0.832 0.857 0.714 CB 1.388 8 residues pruned to eliminate duplicates Z: 61 42.952 2.203 0.601 0.613 0.950 0.733 CB 1.487 61 residues pruned to eliminate duplicates Z: 7 3.759 1.662 0.292 0.381 0.667 0.333 CB 1.216 Z: 29 15.807 1.953 0.595 0.359 0.893 0.429 CB 1.250 34 residues pruned to eliminate duplicates Z: 11 2.993 1.634 1.060 0.670 0.700 0.600 CB 0.343 Z: 7 3.877 1.680 0.149 0.367 0.667 0.333 O 1.418 Z: 7 11.149 1.621 0.747 0.846 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 22 10.282 1.429 0.618 0.776 0.810 0.619 CB 0.939 22 residues pruned to eliminate duplicates Z: 11 8.514 1.947 0.390 0.523 0.900 0.600 CB 1.081 Z: 7 6.904 1.878 0.411 0.470 0.833 0.667 CB 1.316 Z: 17 23.919 2.035 0.522 0.783 1.000 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 20 22.463 1.765 0.987 0.859 0.947 0.632 CB 1.142 20 residues pruned to eliminate duplicates Z: 15 9.502 1.943 0.654 0.334 0.857 0.429 CB 1.105 15 residues pruned to eliminate duplicates Z: 6 11.372 1.898 0.912 0.701 1.000 0.400 CA 1.167 6 residues pruned to eliminate duplicates Z: 13 6.164 1.732 0.363 0.344 0.750 0.500 CB 1.191 6 residues pruned to eliminate duplicates Z: 12 11.312 1.799 0.701 0.840 0.909 0.545 CB 0.915 12 residues pruned to eliminate duplicates Z: 48 20.598 1.991 0.453 0.479 0.851 0.553 CB 1.247 48 residues pruned to eliminate duplicates Z: 15 43.244 2.165 1.475 0.908 1.000 0.857 CB 1.532 15 residues pruned to eliminate duplicates Z: 15 14.044 1.788 0.905 0.791 0.786 0.571 CB 1.087 15 residues pruned to eliminate duplicates Z: 6 4.172 1.707 0.893 0.549 0.400 0.400 CB 1.376 Z: 13 6.531 1.738 0.650 0.327 0.667 0.333 CB 1.193 13 residues pruned to eliminate duplicates Z: 8 20.168 2.002 0.946 0.758 1.000 0.714 CA 1.555 8 residues pruned to eliminate duplicates Z: 15 10.185 1.784 0.492 0.371 0.929 0.571 CB 1.264 15 residues pruned to eliminate duplicates Z: 6 7.510 1.807 0.580 0.608 1.000 0.600 CB 1.062 Z: 26 16.279 2.050 0.615 0.378 0.880 0.440 CB 1.274 26 residues pruned to eliminate duplicates Z: 7 6.416 1.707 0.623 0.485 0.667 0.500 N 1.440 Z: 7 12.087 1.642 0.791 0.805 1.000 1.000 CB 1.285 7 residues pruned to eliminate duplicates Z: 18 38.461 2.165 0.755 0.947 1.000 0.882 CB 1.697 18 residues pruned to eliminate duplicates Z: 10 7.126 1.988 0.346 0.356 0.778 0.667 CB 1.334 10 residues pruned to eliminate duplicates Z: 12 11.646 1.787 0.263 0.756 1.000 0.636 CB 1.239 11 residues pruned to eliminate duplicates Z: 12 27.898 2.030 1.061 0.741 0.909 0.636 CA 1.782 12 residues pruned to eliminate duplicates Z: 25 17.431 1.837 0.528 0.609 0.917 0.792 CB 1.247 25 residues pruned to eliminate duplicates Z: 23 15.482 1.859 0.607 0.446 0.909 0.455 CB 1.285 23 residues pruned to eliminate duplicates Z: 16 24.180 1.924 0.538 0.871 1.000 0.800 O 1.539 16 residues pruned to eliminate duplicates Z: 14 21.685 1.991 0.751 0.878 0.923 0.615 CB 1.357 14 residues pruned to eliminate duplicates Z: 11 13.030 1.974 0.327 0.802 0.900 0.800 CB 1.342 11 residues pruned to eliminate duplicates Z: 6 3.068 1.625 0.213 0.549 0.600 0.600 C 1.106 Z: 8 13.249 2.023 0.470 0.799 1.000 0.714 CB 1.296 8 residues pruned to eliminate duplicates Z: 9 9.857 1.677 0.295 0.803 1.000 0.625 CB 1.232 Z: 11 10.355 1.971 0.748 0.758 0.800 0.800 CB 0.945 11 residues pruned to eliminate duplicates Z: 7 4.211 1.384 0.317 0.558 0.833 0.500 O 1.070 Z: 16 17.519 1.795 0.504 0.901 0.933 0.733 CB 1.281 16 residues pruned to eliminate duplicates 6 1.802 1.579 0.731 0.330 0.600 0.400 CB 0.592 ? Z: 15 10.326 1.943 0.587 0.406 0.929 0.571 CB 1.064 14 residues pruned to eliminate duplicates Z: 7 5.578 1.827 0.288 0.705 1.000 1.000 CB 0.803 Z: 27 28.046 2.148 0.712 0.581 0.923 0.615 CB 1.500 27 residues pruned to eliminate duplicates Z: 28 17.081 2.033 0.558 0.443 0.889 0.519 CB 1.238 27 residues pruned to eliminate duplicates Z: 15 12.787 2.034 0.481 0.591 0.786 0.571 CB 1.323 15 residues pruned to eliminate duplicates Z: 7 5.020 1.931 0.050 0.557 0.833 0.500 CB 1.148 7 residues pruned to eliminate duplicates Z: 18 44.278 2.091 1.266 0.915 1.000 0.941 CB 1.602 18 residues pruned to eliminate duplicates Z: 9 19.099 2.229 0.877 0.657 0.875 0.500 CB 1.593 9 residues pruned to eliminate duplicates Z: 10 6.548 1.995 0.116 0.340 1.000 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 8 3.389 1.485 1.065 0.345 0.714 0.429 CB 0.692 Z: 8 16.775 2.145 0.478 0.832 1.000 0.714 CB 1.501 8 residues pruned to eliminate duplicates Z: 12 7.161 1.597 0.568 0.628 0.727 0.364 CB 1.051 Z: 7 5.216 1.984 -0.076 0.593 0.833 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 6 2.525 1.519 0.263 0.343 0.600 0.400 O 1.162 Z: 16 6.120 1.754 0.123 0.396 0.867 0.667 CB 1.034 15 residues pruned to eliminate duplicates Z: 10 7.422 1.725 0.472 0.462 1.000 0.556 CB 1.012 10 residues pruned to eliminate duplicates Z: 21 12.985 1.933 0.680 0.507 0.800 0.400 CB 1.110 21 residues pruned to eliminate duplicates Z: 13 15.212 1.845 0.756 0.890 0.917 0.833 CB 1.064 13 residues pruned to eliminate duplicates Z: 11 9.084 1.979 0.299 0.603 0.900 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 14.710 1.833 0.990 0.852 0.900 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 73 43.883 2.163 0.712 0.570 0.903 0.556 CB 1.447 73 residues pruned to eliminate duplicates Z: 7 3.859 1.413 0.672 0.496 0.667 0.667 CB 1.004 Z: 11 3.807 1.666 0.697 0.276 0.600 0.300 CB 0.914 Z: 7 4.726 1.829 0.111 0.475 0.833 0.167 N 1.169 7 residues pruned to eliminate duplicates Z: 10 9.568 1.885 0.670 0.407 1.000 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 6 3.172 1.136 0.710 0.652 0.800 0.200 C 0.792 Z: 9 6.050 1.963 -0.015 0.404 0.750 0.500 CB 1.631 9 residues pruned to eliminate duplicates Z: 9 3.885 1.346 1.071 0.234 0.625 0.375 CB 1.074 Z: 12 8.732 1.818 0.546 0.612 0.909 0.636 CB 0.927 12 residues pruned to eliminate duplicates Z: 8 4.436 1.425 0.538 0.518 0.714 0.571 CB 1.051 Z: 9 7.558 1.905 0.515 0.631 0.875 0.500 CB 0.935 Z: 15 16.686 1.709 0.811 0.824 0.929 0.643 CB 1.172 15 residues pruned to eliminate duplicates Z: 14 23.529 2.013 0.787 0.865 0.923 0.692 CB 1.440 14 residues pruned to eliminate duplicates Z: 14 10.394 1.958 0.417 0.555 0.615 0.385 CB 1.601 14 residues pruned to eliminate duplicates Z: 15 9.271 1.674 0.670 0.806 0.714 0.571 CB 0.950 15 residues pruned to eliminate duplicates Z: 6 4.428 1.262 1.152 0.515 0.800 0.400 N 0.898 Z: 94 50.662 2.121 0.757 0.585 0.892 0.559 CB 1.456 94 residues pruned to eliminate duplicates Z: 13 17.653 1.783 0.682 0.802 1.000 0.750 CB 1.305 13 residues pruned to eliminate duplicates Z: 9 7.273 1.692 0.594 0.392 1.000 0.500 CB 1.069 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 7.578 1.743 0.470 0.369 0.812 0.438 CB 1.047 14 residues pruned to eliminate duplicates Z: 7 4.240 1.646 0.403 0.257 0.667 0.333 CB 1.485 7 residues pruned to eliminate duplicates Z: 10 5.037 1.641 0.648 0.317 0.778 0.333 CB 0.978 10 residues pruned to eliminate duplicates Z: 16 13.082 1.910 0.805 0.356 0.800 0.467 CB 1.432 16 residues pruned to eliminate duplicates Z: 14 15.012 2.013 0.606 0.356 1.000 0.462 CB 1.505 14 residues pruned to eliminate duplicates Z: 15 10.618 1.944 0.712 0.306 0.786 0.357 CB 1.346 15 residues pruned to eliminate duplicates Z: 15 11.949 1.940 0.762 0.344 0.714 0.429 CB 1.550 15 residues pruned to eliminate duplicates Z: 22 10.157 1.856 0.724 0.365 0.667 0.381 CB 1.202 22 residues pruned to eliminate duplicates Z: 15 11.600 1.964 0.510 0.398 0.857 0.429 CB 1.358 15 residues pruned to eliminate duplicates Z: 13 12.490 2.053 0.720 0.384 0.833 0.500 CB 1.386 13 residues pruned to eliminate duplicates Z: 14 13.202 2.024 0.656 0.341 0.923 0.385 CB 1.408 14 residues pruned to eliminate duplicates Z: 14 11.291 1.988 0.569 0.323 0.846 0.385 CB 1.441 14 residues pruned to eliminate duplicates Z: 14 12.354 2.008 0.488 0.386 0.923 0.385 CB 1.402 14 residues pruned to eliminate duplicates Z: 28 17.221 1.995 0.623 0.406 0.889 0.481 CB 1.271 28 residues pruned to eliminate duplicates Z: 15 12.549 2.041 0.680 0.386 0.857 0.500 CB 1.288 15 residues pruned to eliminate duplicates Z: 26 15.436 2.046 0.609 0.401 0.880 0.600 CB 1.183 26 residues pruned to eliminate duplicates Z: 27 16.903 2.049 0.718 0.453 0.808 0.500 CB 1.224 27 residues pruned to eliminate duplicates Z: 27 16.941 2.056 0.641 0.397 0.846 0.500 CB 1.298 27 residues pruned to eliminate duplicates Z: 26 20.728 2.079 0.876 0.415 0.880 0.600 CB 1.320 27 residues pruned to eliminate duplicates Z: 7 7.928 1.883 0.638 0.535 0.833 0.667 CA 1.217 7 residues pruned to eliminate duplicates Z: 27 19.300 2.039 0.846 0.435 0.885 0.538 CB 1.216 27 residues pruned to eliminate duplicates Z: 26 20.197 2.084 0.818 0.466 0.880 0.600 CB 1.255 26 residues pruned to eliminate duplicates Z: 26 20.187 2.067 0.750 0.408 0.920 0.560 CB 1.336 25 residues pruned to eliminate duplicates Z: 10 7.974 1.610 0.571 0.606 0.889 0.444 CA 1.068 10 residues pruned to eliminate duplicates Z: 28 20.022 2.038 0.778 0.414 0.889 0.370 CB 1.309 28 residues pruned to eliminate duplicates Z: 32 18.414 1.937 0.679 0.444 0.871 0.419 CB 1.237 32 residues pruned to eliminate duplicates Z: 29 18.186 2.000 0.641 0.396 0.929 0.429 CB 1.259 29 residues pruned to eliminate duplicates Z: 27 16.389 2.036 0.627 0.376 0.846 0.500 CB 1.309 27 residues pruned to eliminate duplicates Z: 16 13.892 1.993 0.772 0.386 0.933 0.467 CB 1.228 16 residues pruned to eliminate duplicates Z: 33 15.993 1.980 0.562 0.343 0.844 0.406 CB 1.285 33 residues pruned to eliminate duplicates Z: 35 15.092 2.007 0.581 0.351 0.824 0.529 CB 1.164 35 residues pruned to eliminate duplicates Z: 19 13.430 2.006 0.442 0.523 0.778 0.389 CB 1.375 19 residues pruned to eliminate duplicates Z: 9 2.349 1.740 -0.038 0.425 0.500 0.000 CB 1.072 9 residues pruned to eliminate duplicates Z: 13 15.516 2.063 0.688 0.513 0.833 0.250 CB 1.524 13 residues pruned to eliminate duplicates Z: 17 14.373 2.076 0.776 0.521 0.625 0.375 CB 1.526 17 residues pruned to eliminate duplicates Z: 16 15.499 2.096 0.691 0.581 0.733 0.600 CB 1.425 22 residues pruned to eliminate duplicates Z: 11 17.320 2.096 0.636 0.758 0.800 0.700 CB 1.587 11 residues pruned to eliminate duplicates Z: 14 12.834 2.131 0.719 0.540 0.692 0.385 CB 1.349 14 residues pruned to eliminate duplicates Z: 11 18.125 2.208 0.862 0.647 0.700 0.500 CB 1.737 11 residues pruned to eliminate duplicates Z: 15 13.943 2.033 0.632 0.547 0.857 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 15 14.646 2.131 0.630 0.531 0.714 0.500 CB 1.530 15 residues pruned to eliminate duplicates Z: 14 14.841 2.121 0.519 0.659 0.769 0.462 CB 1.434 14 residues pruned to eliminate duplicates Z: 13 16.159 2.149 0.656 0.652 0.750 0.500 CB 1.517 13 residues pruned to eliminate duplicates Z: 15 11.795 1.954 0.279 0.556 0.929 0.714 CB 1.287 15 residues pruned to eliminate duplicates Z: 16 12.642 1.957 0.414 0.479 0.867 0.733 CB 1.390 16 residues pruned to eliminate duplicates Z: 15 11.900 1.966 0.257 0.527 0.929 0.571 CB 1.349 15 residues pruned to eliminate duplicates Z: 27 12.404 1.910 0.264 0.451 0.808 0.500 CB 1.311 27 residues pruned to eliminate duplicates Z: 14 12.900 2.017 0.290 0.546 0.923 0.923 CB 1.424 14 residues pruned to eliminate duplicates Z: 21 12.453 1.854 0.648 0.426 0.800 0.550 CB 1.230 21 residues pruned to eliminate duplicates Z: 14 12.752 2.003 0.311 0.579 1.000 0.692 CB 1.249 14 residues pruned to eliminate duplicates Z: 38 20.869 1.905 0.524 0.460 0.865 0.432 CB 1.424 38 residues pruned to eliminate duplicates Z: 16 12.727 1.871 0.431 0.527 0.933 0.600 CB 1.280 16 residues pruned to eliminate duplicates Z: 17 10.743 1.898 0.286 0.456 0.938 0.438 CB 1.227 17 residues pruned to eliminate duplicates Z: 19 15.895 2.013 0.414 0.462 0.944 0.556 CB 1.449 19 residues pruned to eliminate duplicates Z: 47 19.321 1.861 0.520 0.420 0.870 0.478 CB 1.259 47 residues pruned to eliminate duplicates Z: 30 24.606 1.970 0.587 0.602 0.897 0.586 CB 1.479 30 residues pruned to eliminate duplicates Z: 24 12.593 1.929 0.502 0.365 0.783 0.478 CB 1.339 24 residues pruned to eliminate duplicates Z: 32 19.958 1.962 0.549 0.583 0.839 0.548 CB 1.298 32 residues pruned to eliminate duplicates Z: 29 23.350 1.989 0.545 0.614 0.893 0.607 CB 1.444 29 residues pruned to eliminate duplicates Z: 25 23.500 2.078 0.573 0.646 0.875 0.750 CB 1.463 25 residues pruned to eliminate duplicates Z: 30 22.772 2.002 0.556 0.594 0.862 0.621 CB 1.440 30 residues pruned to eliminate duplicates Z: 41 28.364 2.027 0.584 0.576 0.925 0.750 CB 1.403 41 residues pruned to eliminate duplicates Z: 39 27.085 2.041 0.577 0.575 0.895 0.684 CB 1.419 39 residues pruned to eliminate duplicates Z: 37 23.461 1.987 0.547 0.566 0.861 0.639 CB 1.385 37 residues pruned to eliminate duplicates Z: 99 48.517 2.110 0.646 0.557 0.908 0.622 CB 1.469 99 residues pruned to eliminate duplicates Z: 37 27.789 2.029 0.567 0.639 0.917 0.556 CB 1.394 37 residues pruned to eliminate duplicates Z: 39 26.422 1.978 0.564 0.576 0.921 0.526 CB 1.398 39 residues pruned to eliminate duplicates Z: 70 33.776 2.057 0.596 0.561 0.826 0.551 CB 1.413 70 residues pruned to eliminate duplicates Z: 42 27.273 1.984 0.618 0.552 0.878 0.585 CB 1.436 42 residues pruned to eliminate duplicates Z: 39 26.129 1.992 0.537 0.597 0.895 0.711 CB 1.409 39 residues pruned to eliminate duplicates Z: 37 25.152 2.026 0.519 0.598 0.889 0.722 CB 1.396 37 residues pruned to eliminate duplicates Z: 12 9.442 1.962 0.322 0.446 0.818 0.455 CB 1.419 12 residues pruned to eliminate duplicates Z: 22 11.353 1.903 0.570 0.395 0.714 0.429 CB 1.297 22 residues pruned to eliminate duplicates Z: 11 11.741 1.978 0.454 0.512 0.800 0.600 N 1.594 11 residues pruned to eliminate duplicates Z: 14 17.840 1.972 0.734 0.480 1.000 0.462 CB 1.477 14 residues pruned to eliminate duplicates Z: 17 18.856 2.086 0.537 0.526 1.000 0.750 CB 1.434 17 residues pruned to eliminate duplicates Z: 75 45.526 2.180 0.620 0.603 0.905 0.541 CB 1.500 75 residues pruned to eliminate duplicates Z: 70 37.214 2.088 0.593 0.526 0.899 0.551 CB 1.461 70 residues pruned to eliminate duplicates Z: 75 49.598 2.179 0.647 0.612 0.946 0.635 CB 1.528 75 residues pruned to eliminate duplicates Z: 61 34.926 2.091 0.644 0.561 0.867 0.633 CB 1.427 61 residues pruned to eliminate duplicates Z: 31 20.740 2.122 0.566 0.492 0.767 0.567 CB 1.498 31 residues pruned to eliminate duplicates Z: 102 50.148 2.132 0.702 0.545 0.891 0.584 CB 1.476 102 residues pruned to eliminate duplicates Z: 30 28.808 2.141 0.655 0.591 0.966 0.655 CB 1.433 30 residues pruned to eliminate duplicates Z: 56 33.987 2.078 0.660 0.593 0.891 0.545 CB 1.365 61 residues pruned to eliminate duplicates Z: 12 22.365 2.031 0.947 0.866 0.909 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 46 25.112 2.013 0.577 0.484 0.867 0.467 CB 1.383 46 residues pruned to eliminate duplicates Z: 29 21.880 2.127 0.532 0.522 0.821 0.429 CB 1.511 29 residues pruned to eliminate duplicates Z: 48 34.065 2.050 0.684 0.597 0.915 0.511 CB 1.434 48 residues pruned to eliminate duplicates Z: 6 7.702 1.909 0.438 0.295 1.000 0.800 CA 1.578 6 residues pruned to eliminate duplicates Z: 36 24.493 2.073 0.690 0.530 0.857 0.429 CB 1.339 36 residues pruned to eliminate duplicates Z: 84 46.979 2.147 0.704 0.580 0.904 0.578 CB 1.444 84 residues pruned to eliminate duplicates Z: 71 34.925 2.075 0.650 0.595 0.829 0.429 CB 1.344 71 residues pruned to eliminate duplicates Z: 75 47.036 2.182 0.741 0.585 0.878 0.541 CB 1.511 75 residues pruned to eliminate duplicates Z: 97 48.077 2.125 0.654 0.594 0.875 0.604 CB 1.458 97 residues pruned to eliminate duplicates Z: 7 15.085 1.945 0.769 0.712 1.000 0.833 O 1.476 7 residues pruned to eliminate duplicates Z: 54 35.324 2.153 0.557 0.568 0.906 0.528 CB 1.496 54 residues pruned to eliminate duplicates Z: 82 49.953 2.153 0.710 0.582 0.938 0.593 CB 1.484 82 residues pruned to eliminate duplicates Z: 76 46.641 2.171 0.682 0.593 0.907 0.613 CB 1.489 76 residues pruned to eliminate duplicates Z: 77 38.314 2.116 0.628 0.543 0.895 0.513 CB 1.367 77 residues pruned to eliminate duplicates Z: 51 44.268 2.229 0.664 0.655 0.920 0.740 CB 1.587 51 residues pruned to eliminate duplicates Z: 100 47.951 2.144 0.666 0.623 0.859 0.576 CB 1.400 100 residues pruned to eliminate duplicates Z: 84 50.343 2.125 0.702 0.591 0.928 0.675 CB 1.510 84 residues pruned to eliminate duplicates Z: 95 46.368 2.120 0.690 0.611 0.830 0.606 CB 1.448 95 residues pruned to eliminate duplicates Z: 83 44.347 2.143 0.576 0.586 0.915 0.634 CB 1.459 83 residues pruned to eliminate duplicates Z: 71 50.685 2.192 0.707 0.627 0.900 0.629 CB 1.596 71 residues pruned to eliminate duplicates Z: 96 46.082 2.113 0.697 0.578 0.853 0.589 CB 1.434 96 residues pruned to eliminate duplicates Z: 104 53.566 2.116 0.674 0.609 0.883 0.641 CB 1.521 104 residues pruned to eliminate duplicates Z: 75 50.591 2.185 0.705 0.614 0.932 0.500 CB 1.520 75 residues pruned to eliminate duplicates Z: 56 40.922 2.216 0.604 0.604 0.891 0.691 CB 1.578 56 residues pruned to eliminate duplicates Z: 81 49.447 2.189 0.719 0.587 0.900 0.588 CB 1.502 81 residues pruned to eliminate duplicates Z: 63 44.058 2.172 0.646 0.612 0.919 0.645 CB 1.531 63 residues pruned to eliminate duplicates Z: 83 47.355 2.155 0.698 0.566 0.890 0.524 CB 1.506 83 residues pruned to eliminate duplicates Z: 85 49.529 2.135 0.665 0.613 0.893 0.607 CB 1.529 85 residues pruned to eliminate duplicates Z: 73 50.112 2.158 0.826 0.622 0.931 0.556 CB 1.436 73 residues pruned to eliminate duplicates Z: 75 44.650 2.149 0.604 0.579 0.946 0.568 CB 1.475 75 residues pruned to eliminate duplicates Z: 77 50.406 2.182 0.699 0.608 0.921 0.697 CB 1.529 77 residues pruned to eliminate duplicates Z: 72 48.079 2.158 0.639 0.595 0.930 0.676 CB 1.586 72 residues pruned to eliminate duplicates Z: 56 42.048 2.206 0.591 0.615 0.945 0.673 CB 1.532 56 residues pruned to eliminate duplicates Z: 79 45.553 2.168 0.635 0.598 0.910 0.641 CB 1.456 79 residues pruned to eliminate duplicates Z: 81 45.902 2.181 0.566 0.578 0.913 0.637 CB 1.528 81 residues pruned to eliminate duplicates Z: 74 48.317 2.196 0.702 0.600 0.918 0.603 CB 1.499 74 residues pruned to eliminate duplicates Z: 79 43.130 2.162 0.602 0.570 0.872 0.564 CB 1.511 79 residues pruned to eliminate duplicates Z: 77 41.770 2.152 0.677 0.537 0.882 0.645 CB 1.453 77 residues pruned to eliminate duplicates Z: 82 44.039 2.136 0.657 0.572 0.877 0.642 CB 1.471 82 residues pruned to eliminate duplicates Z: 27 31.268 2.219 0.612 0.630 0.962 0.692 CB 1.578 27 residues pruned to eliminate duplicates Z: 101 53.466 2.130 0.734 0.609 0.910 0.590 CB 1.435 101 residues pruned to eliminate duplicates Z: 85 50.183 2.144 0.652 0.592 0.940 0.607 CB 1.506 85 residues pruned to eliminate duplicates Z: 75 48.476 2.193 0.527 0.606 0.959 0.649 CB 1.586 75 residues pruned to eliminate duplicates Z: 96 49.496 2.129 0.718 0.588 0.853 0.642 CB 1.496 96 residues pruned to eliminate duplicates Z: 72 47.224 2.167 0.669 0.575 0.930 0.606 CB 1.551 72 residues pruned to eliminate duplicates Z: 54 46.384 2.227 0.709 0.615 0.962 0.698 CB 1.560 54 residues pruned to eliminate duplicates Z: 73 56.869 2.170 0.805 0.642 0.972 0.681 CB 1.541 73 residues pruned to eliminate duplicates Z: 82 48.339 2.148 0.710 0.587 0.914 0.605 CB 1.473 82 residues pruned to eliminate duplicates Z: 30 32.255 2.151 0.624 0.634 0.931 0.690 CB 1.625 30 residues pruned to eliminate duplicates Z: 74 50.097 2.156 0.715 0.609 0.918 0.644 CB 1.559 74 residues pruned to eliminate duplicates Z: 65 51.038 2.187 0.714 0.673 0.938 0.781 CB 1.548 65 residues pruned to eliminate duplicates Z: 63 42.971 2.175 0.604 0.606 0.935 0.694 CB 1.513 63 residues pruned to eliminate duplicates Z: 10 9.827 2.043 0.509 0.553 1.000 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 6 6.746 1.575 0.755 0.392 1.000 0.400 C 1.224 4 residues pruned to eliminate duplicates Z: 19 20.158 2.100 0.397 0.651 0.889 0.444 CB 1.584 19 residues pruned to eliminate duplicates Z: 8 5.337 1.718 0.354 0.410 0.857 0.286 CB 1.112 8 residues pruned to eliminate duplicates Z: 18 15.717 2.084 0.336 0.609 0.882 0.647 CB 1.399 18 residues pruned to eliminate duplicates Z: 27 17.501 2.078 0.405 0.571 0.846 0.654 CB 1.298 27 residues pruned to eliminate duplicates Z: 31 24.887 2.074 0.631 0.523 0.933 0.467 CB 1.408 31 residues pruned to eliminate duplicates Z: 20 22.622 2.163 0.442 0.589 0.947 0.474 CB 1.614 20 residues pruned to eliminate duplicates Z: 19 23.631 2.187 0.564 0.595 0.944 0.611 CB 1.575 19 residues pruned to eliminate duplicates Z: 21 20.396 2.155 0.393 0.626 0.900 0.500 CB 1.499 21 residues pruned to eliminate duplicates Z: 22 19.066 2.103 0.546 0.497 0.857 0.524 CB 1.496 22 residues pruned to eliminate duplicates Z: 21 19.323 2.159 0.510 0.610 0.800 0.550 CB 1.492 21 residues pruned to eliminate duplicates Z: 56 31.858 2.105 0.609 0.543 0.891 0.527 CB 1.365 58 residues pruned to eliminate duplicates Z: 13 23.453 2.203 0.682 0.853 0.917 0.333 CB 1.473 13 residues pruned to eliminate duplicates Z: 21 20.938 2.148 0.496 0.563 0.900 0.550 CB 1.522 21 residues pruned to eliminate duplicates Z: 21 22.860 2.127 0.618 0.608 0.900 0.550 CB 1.490 21 residues pruned to eliminate duplicates Z: 22 17.282 2.165 0.493 0.536 0.810 0.429 CB 1.392 22 residues pruned to eliminate duplicates Z: 43 19.586 2.032 0.419 0.511 0.857 0.500 CB 1.210 43 residues pruned to eliminate duplicates Z: 21 20.606 2.130 0.601 0.548 0.900 0.450 CB 1.432 21 residues pruned to eliminate duplicates Z: 27 19.217 2.051 0.559 0.531 0.885 0.462 CB 1.292 27 residues pruned to eliminate duplicates Z: 30 22.675 2.052 0.738 0.527 0.862 0.483 CB 1.333 30 residues pruned to eliminate duplicates Z: 32 20.293 2.048 0.544 0.485 0.871 0.387 CB 1.344 32 residues pruned to eliminate duplicates Z: 52 21.851 2.035 0.372 0.457 0.882 0.471 CB 1.298 56 residues pruned to eliminate duplicates Z: 13 11.005 1.949 0.524 0.641 0.917 0.583 CB 1.023 13 residues pruned to eliminate duplicates Z: 18 12.964 1.964 0.528 0.463 0.882 0.647 CB 1.233 18 residues pruned to eliminate duplicates Z: 22 10.935 1.961 0.302 0.564 0.810 0.476 CB 1.085 22 residues pruned to eliminate duplicates Z: 18 13.636 1.907 0.625 0.461 0.824 0.471 CB 1.348 18 residues pruned to eliminate duplicates Z: 9 7.200 2.011 0.264 0.632 0.875 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 9 12.420 2.085 0.542 0.708 0.875 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 19 11.667 2.018 0.545 0.548 0.722 0.500 CB 1.166 19 residues pruned to eliminate duplicates Z: 23 8.521 1.959 0.328 0.407 0.682 0.455 CB 1.129 23 residues pruned to eliminate duplicates Z: 15 10.579 2.031 0.642 0.521 0.714 0.500 CB 1.162 15 residues pruned to eliminate duplicates Z: 23 11.581 1.917 0.553 0.437 0.818 0.545 CB 1.083 23 residues pruned to eliminate duplicates Z: 30 18.193 1.934 0.543 0.490 0.862 0.586 CB 1.327 33 residues pruned to eliminate duplicates Z: 7 4.679 1.536 0.411 0.489 0.833 0.833 N 1.070 7 residues pruned to eliminate duplicates Z: 12 6.258 1.823 0.106 0.350 0.909 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 14 6.940 1.855 0.209 0.244 0.923 0.538 CB 1.251 14 residues pruned to eliminate duplicates Z: 14 7.923 1.894 0.223 0.215 1.000 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 14 8.325 1.877 0.201 0.247 1.000 0.462 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 2.839 1.621 0.507 0.297 1.000 0.200 CB 0.653 Z: 8 8.821 1.470 0.780 0.596 1.000 0.714 N 1.163 5 residues pruned to eliminate duplicates Z: 6 9.181 1.669 0.648 0.793 1.000 0.600 N 1.155 6 residues pruned to eliminate duplicates Z: 12 6.608 1.715 0.362 0.459 0.727 0.182 CB 1.222 12 residues pruned to eliminate duplicates Z: 7 5.134 1.635 0.063 0.629 0.833 0.167 N 1.283 7 residues pruned to eliminate duplicates Z: 7 3.173 1.710 0.089 0.522 0.667 0.167 N 1.021 7 residues pruned to eliminate duplicates Z: 14 7.961 1.745 0.604 0.339 0.769 0.462 CB 1.222 14 residues pruned to eliminate duplicates Z: 12 9.702 1.586 1.062 0.676 0.818 0.455 CB 0.929 12 residues pruned to eliminate duplicates Z: 16 17.594 1.813 0.968 0.717 0.867 0.400 CB 1.207 16 residues pruned to eliminate duplicates Z: 11 22.383 1.924 1.223 0.869 1.000 0.900 CB 1.209 11 residues pruned to eliminate duplicates Z: 11 8.810 1.739 0.862 0.555 0.800 0.300 CB 1.020 11 residues pruned to eliminate duplicates Z: 9 10.348 1.935 0.923 0.615 0.875 0.750 CB 1.007 9 residues pruned to eliminate duplicates Z: 9 13.776 2.002 0.724 0.591 0.875 0.625 CB 1.478 9 residues pruned to eliminate duplicates Z: 12 13.850 1.831 1.090 0.711 0.818 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 8 8.857 1.837 1.102 0.544 0.714 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 21 16.044 1.631 0.797 0.519 0.950 0.450 CB 1.265 15 residues pruned to eliminate duplicates Z: 15 17.968 1.785 0.706 0.843 0.929 0.643 CB 1.264 15 residues pruned to eliminate duplicates Z: 14 18.553 1.779 0.728 0.791 1.000 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 6 2.865 1.415 0.701 0.229 0.800 0.200 CB 0.913 6 residues pruned to eliminate duplicates Z: 12 5.046 1.587 0.855 0.289 0.636 0.182 N 1.029 Z: 16 17.468 1.830 0.388 0.825 1.000 0.733 CB 1.340 16 residues pruned to eliminate duplicates Z: 9 9.461 1.826 0.175 0.648 0.875 0.500 N 1.553 7 residues pruned to eliminate duplicates Z: 13 16.232 1.877 0.231 0.930 1.000 0.833 CB 1.419 13 residues pruned to eliminate duplicates Z: 11 8.945 1.771 0.305 0.534 0.800 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 21 14.100 1.768 0.464 0.494 0.850 0.700 CB 1.443 21 residues pruned to eliminate duplicates Z: 15 18.547 1.857 0.472 0.795 1.000 0.929 CB 1.401 15 residues pruned to eliminate duplicates Z: 24 10.980 1.734 0.573 0.519 0.739 0.609 CB 1.114 24 residues pruned to eliminate duplicates Z: 11 13.758 1.902 0.834 0.817 0.900 0.500 CB 1.051 11 residues pruned to eliminate duplicates Z: 13 9.768 1.799 0.608 0.743 0.833 0.500 CB 0.941 13 residues pruned to eliminate duplicates Z: 12 14.085 1.879 0.550 0.871 0.909 0.818 CB 1.170 12 residues pruned to eliminate duplicates Z: 14 11.767 1.798 0.794 0.679 0.846 0.538 CB 1.015 14 residues pruned to eliminate duplicates Z: 17 16.446 1.867 0.497 0.766 0.875 0.812 CB 1.328 17 residues pruned to eliminate duplicates Z: 12 14.618 1.899 0.660 0.812 0.909 0.727 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 14.770 1.905 0.811 0.840 0.909 0.818 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 12.996 1.903 0.694 0.796 0.800 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 24 17.755 1.909 0.495 0.575 0.913 0.652 CB 1.321 24 residues pruned to eliminate duplicates Z: 13 5.971 1.662 0.542 0.581 0.833 0.417 CB 0.747 13 residues pruned to eliminate duplicates Z: 14 9.918 1.891 0.480 0.366 0.846 0.615 CB 1.342 14 residues pruned to eliminate duplicates Z: 17 11.291 1.853 0.469 0.467 0.875 0.500 CB 1.225 17 residues pruned to eliminate duplicates Z: 20 11.828 1.843 0.512 0.485 0.895 0.632 CB 1.105 20 residues pruned to eliminate duplicates Z: 24 19.161 1.883 0.639 0.612 0.957 0.565 CB 1.217 24 residues pruned to eliminate duplicates Z: 17 10.777 1.857 0.484 0.468 0.812 0.500 CB 1.243 17 residues pruned to eliminate duplicates Z: 15 10.997 1.840 0.415 0.349 0.929 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 15 12.653 1.847 0.482 0.362 1.000 0.500 CB 1.434 15 residues pruned to eliminate duplicates Z: 26 18.113 1.827 0.606 0.599 0.920 0.560 CB 1.221 25 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 13 B: 29 C: 16 D: 165 E: 25 F: 51 CC for partial structure against native data = 36.78 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.667, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.761, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.887, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.903, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.915, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.916, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.920, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.918, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.919, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.917, Connect. = 0.808 for dens.mod. cycle 10 TimeTaking 79.92